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  • The 3-letter Ligand ID follows the Chemical Component Dictionary (CCD) used by the PDB database. When availble, the Ligand ID from ChEMBL, DrugBank, and ZINC databases are also listed in the form of CHEMBL*, DB*, and ZINC*, respectively. Click on the Ligand ID to view the ligand at RCSB PDB, ChEMBL, DrugBank or ZINC.
  • Count is the number of interactions with the ligand. The full statistics is available at lig_frequency.txt. Click Count to search the ligand through the database.
  • If multiple SMILES strings exists for the same ligand, different SMILES are separated by semicolon ";".

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    [Click to show 2D diagrams for ligand structures]
    # ID Count Chemical
    formula     		InChI;
    InChIKey     		SMILES Ligand
    Name
    401 OI9
    CHEMBL4448608
    ZINC000060183503    		 2 C19 H34 N8 O8 InChI=1S/C19H34N8O8/c20-3
    -1-2-7(21)4-10(30)24-13-1
    4(31)15(35-18(22)33)9(6-2
    8)34-17(13)27-19-25-11-8(
    29)5-23-16(32)12(11)26-19
    /h7-9,11-15,17,28-29,31H,
    1-6,20-21H2,(H2,22,33)(H,
    23,32)(H,24,30)(H2,25,26,
    27)/t7-,8+,9+,11+,12-,13+
    ,14-,15-,17+/m0/s1;
    NRAUADCLPJTGSF-VLSXYIQESA-N    		 NCCC[CH](N)CC(=O)N[CH]1[CH](O)[CH](OC(N)
    =O)[CH](CO)O[CH]1NC2=N[CH]3[CH](N2)[CH](
    O)CNC3=O; C1[C@H]([C@@H]2[C@@H](C(=O)N1)
    N=C(N2)N[C@H]3[C@@H]([C@@H]([C@H]([C@H](
    O3)CO)OC(=O)N)O)NC(=O)C[C@H](CCCN)N)O; C
    1C(C2C(C(=O)N1)N=C(N2)NC3C(C(C(C(O3)CO)O
    C(=O)N)O)NC(=O)CC(CCCN)N)O; NCCCC(N)CC(=
    O)NC1C(O)C(OC(N)=O)C(CO)OC1NC=1NC2C(N=1)
    C(=O)NCC2O; NCCC[C@H](N)CC(=O)N[C@@H]1[C
    @H](O)[C@@H](OC(N)=O)[C@@H](CO)O[C@H]1NC
    2=N[C@H]3[C@H](N2)[C@H](O)CNC3=O    		 Streptothricin F
    402 OIY
    CHEMBL4535777
    ZINC000087520323    		 32 C31 H58 N12 O10 InChI=1S/C31H58N12O10/c32
    -7-1-4-15(33)10-20(46)37-
    8-2-5-16(34)11-21(47)38-9
    -3-6-17(35)12-22(48)40-25
    -26(49)27(53-30(36)51)19(
    14-44)52-29(25)43-31-41-2
    3-18(45)13-39-28(50)24(23
    )42-31/h15-19,23-27,29,44
    -45,49H,1-14,32-35H2,(H2,
    36,51)(H,37,46)(H,38,47)(
    H,39,50)(H,40,48)(H2,41,4
    2,43)/t15-,16-,17-,18+,19
    +,23+,24-,25+,26-,27-,29+
    /m0/s1;
    WUJTXMVGXDQPNN-OTQKCRDJSA-N    		 NCCC[C@H](N)CC(=O)NCCC[C@H](N)CC(=O)NCCC
    [C@H](N)CC(=O)N[C@@H]1[C@H](O)[C@@H](OC(
    N)=O)[C@@H](CO)O[C@H]1NC2=N[C@H]3[C@H](N
    2)[C@H](O)CNC3=O; C1[C@H]([C@@H]2[C@@H](
    C(=O)N1)N=C(N2)N[C@H]3[C@@H]([C@@H]([C@H
    ]([C@H](O3)CO)OC(=O)N)O)NC(=O)C[C@H](CCC
    NC(=O)C[C@H](CCCNC(=O)C[C@H](CCCN)N)N)N)
    O; NCCC[CH](N)CC(=O)NCCC[CH](N)CC(=O)NCC
    C[CH](N)CC(=O)N[CH]1[CH](O)[CH](OC(N)=O)
    [CH](CO)O[CH]1NC2=N[CH]3[CH](N2)[CH](O)C
    NC3=O; C1C(C2C(C(=O)N1)N=C(N2)NC3C(C(C(C
    (O3)CO)OC(=O)N)O)NC(=O)CC(CCCNC(=O)CC(CC
    CNC(=O)CC(CCCN)N)N)N)O; NCCCC(N)CC(=O)NC
    CCC(N)CC(=O)NCCCC(N)CC(=O)NC1C(O)C(OC(N)
    =O)C(CO)OC1NC=1NC2C(N=1)C(=O)NCC2O    		 Streptothricin D
    403 OJI
    CHEMBL1651367
    ZINC000040442819    		 1 C10 H13 N5 O4 InChI=1S/C10H13N5O4/c11-1
    0-12-1-4-8(14-10)15(3-13-
    4)9-7(18)6(17)5(2-16)19-9
    /h1,3,5-7,9,16-18H,2H2,(H
    2,11,12,14)/t5-,6-,7-,9-/
    m1/s1;
    JVOJULURLCZUDE-JXOAFFINSA-N    		 c1c2c(nc(n1)N)n(cn2)C3C(C(C(O3)CO)O)O; N
    c1ncc2ncn([CH]3O[CH](CO)[CH](O)[CH]3O)c2
    n1; c1c2c(nc(n1)N)n(cn2)[C@H]3[C@@H]([C@
    @H]([C@H](O3)CO)O)O; Nc1ncc2ncn([C@@H]3O
    [C@H](CO)[C@@H](O)[C@H]3O)c2n1    		 (2R,3R,4S,5R)-2-(2-azanylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
    404 OLZ
    CHEMBL1234985
    ZINC000001544494    		 1 C5 H12 N2 O3 InChI=1S/C5H12N2O3/c6-1-2
    -10-3-4(7)5(8)9/h4H,1-3,6
    -7H2,(H,8,9)/t4-/m0/s1;
    SLTGLTLBIVDQKE-BYPYZUCNSA-N    		 NCCOC[C@H](N)C(O)=O; O=C(O)C(N)COCCN; C(
    COCC(C(=O)O)N)N; C(COC[C@@H](C(=O)O)N)N;
    NCCOC[CH](N)C(O)=O    		 O-(2-aminoethyl)-L-serine
    405 OMG 1 C11 H16 N5 O8 P InChI=1S/C11H16N5O8P/c1-2
    2-7-6(17)4(2-23-25(19,20)
    21)24-10(7)16-3-13-5-8(16
    )14-11(12)15-9(5)18/h3-4,
    6-7,10,17H,2H2,1H3,(H2,19
    ,20,21)(H3,12,14,15,18)/t
    4-,6-,7-,10-/m1/s1;
    YPMKZCOIEXUDSS-KQYNXXCUSA-N    		 CO[CH]1[CH](O)[CH](CO[P](O)(O)=O)O[CH]1n
    2cnc3C(=O)NC(=Nc23)N; CO[C@@H]1[C@H](O)[
    C@@H](CO[P](O)(O)=O)O[C@H]1n2cnc3C(=O)NC
    (=Nc23)N; O=C1c2ncn(c2N=C(N)N1)C3OC(C(O)
    C3OC)COP(=O)(O)O; COC1C(C(OC1n2cnc3c2N=C
    (NC3=O)N)COP(=O)(O)O)O; CO[C@@H]1[C@@H](
    [C@H](O[C@H]1n2cnc3c2N=C(NC3=O)N)COP(=O)
    (O)O)O    		 O2'-METHYLGUANOSINE-5'-MONOPHOSPHATE
    406 ON0
    ZINC000098209266    		 1 C30 H49 N5 O14 InChI=1S/C30H49N5O14/c31-
    7-13-19(38)20(39)16(34)28
    (43-13)48-24-14(8-36)44-3
    0(22(24)41)49-26-18(37)11
    (32)6-12(33)23(26)46-29-1
    7(35)21(40)25-15(45-29)9-
    42-27(47-25)10-4-2-1-3-5-
    10/h1-5,11-30,36-41H,6-9,
    31-35H2/t11-,12+,13+,14-,
    15-,16-,17-,18+,19-,20-,2
    1-,22-,23-,24-,25-,26-,27
    -,28-,29-,30+/m1/s1;
    BJNRNAHKVYQUCR-CQXNUXSXSA-N    		 c1ccc(cc1)C2OCC3C(O2)C(C(C(O3)OC4C(CC(C(
    C4OC5C(C(C(O5)CO)OC6C(C(C(C(O6)CN)O)O)N)
    O)O)N)N)N)O; c1ccc(cc1)[C@@H]2OC[C@@H]3[
    C@@H](O2)[C@@H]([C@H]([C@H](O3)O[C@@H]4[
    C@H](C[C@H]([C@@H]([C@H]4O[C@H]5[C@@H]([
    C@@H]([C@H](O5)CO)O[C@@H]6[C@@H]([C@H]([
    C@@H]([C@@H](O6)CN)O)O)N)O)O)N)N)N)O; NC
    [C@@H]1O[C@H](O[C@@H]2[C@@H](CO)O[C@@H](
    O[C@@H]3[C@@H](O)[C@H](N)C[C@H](N)[C@H]3
    O[C@H]4O[C@@H]5CO[C@H](O[C@H]5[C@H](O)[C
    @H]4N)c6ccccc6)[C@@H]2O)[C@H](N)[C@@H](O
    )[C@@H]1O; NC[CH]1O[CH](O[CH]2[CH](CO)O[
    CH](O[CH]3[CH](O)[CH](N)C[CH](N)[CH]3O[C
    H]4O[CH]5CO[CH](O[CH]5[CH](O)[CH]4N)c6cc
    ccc6)[CH]2O)[CH](N)[CH](O)[CH]1O; O4C(OC
    3C(N)CC(N)C(O)C3OC2OC(CO)C(OC1OC(CN)C(O)
    C(O)C1N)C2O)C(N)C(O)C5OC(OCC45)c6ccccc6    		 (1R,2R,3S,4R,6S)-4,6-diamino-2-{[3-O-(2,6-diamino-2,6-dideoxy-beta-L-idopyranosyl)-beta-D-ribofuranosyl]oxy}-3-hydroxycyclohexyl 2-amino-4,6-O-benzylidene-2-deoxy-alpha-D-glucopyranoside
    407 OXV 1 C33 H44 N4 O5 S InChI=1S/C33H44N4O5S/c1-3
    -4-13-31(38)34-15-18-40-2
    0-22-42-23-21-41-19-16-35
    -32(39)25-37-29-11-7-8-12
    -30(29)43-33(37)24-26-14-
    17-36(2)28-10-6-5-9-27(26
    )28/h5-12,14,17H,3-4,13,1
    5-16,18-25H2,1-2H3,(H,34,
    38)(H,35,39);
    HYWIHCYNOZASJE-UHFFFAOYSA-N    		 CCCCC(=O)NCCOCCOCCOCCNC(=O)C[n]1c(Cc2cc[
    n](C)c3ccccc23)sc4ccccc14; CCCCC(=O)NCCO
    CCOCCOCCNC(=O)C[N]1=C(Sc2c1cccc2)CC3=CC=
    [N](c4c3cccc4)C    		 ~{N}-[2-[2-[2-[2-[2-[2-[(1-methylquinolin-4-yl)methyl]-1,3-benzothiazol-3-yl]ethanoylamino]ethoxy]ethoxy]ethoxy]ethyl]pentanamide
    408 P12 1 C16 H29 N5 O2 InChI=1S/C16H27N5O2/c1-22
    -14-3-4-15(23-10-2-5-17)1
    3(11-14)12-20-6-8-21(9-7-
    20)16(18)19/h3-4,11H,2,5-
    10,12,17H2,1H3,(H3,18,19)
    /p+2;
    XWWAFELYNPUCDX-UHFFFAOYSA-P    		 [N@H]=C(N)N2CC[NH+](Cc1cc(OC)ccc1OCCC[NH
    3+])CC2; [H]N=C(N)N1CC[NH+](CC1)Cc2cc(cc
    c2OCCC[NH3+])OC; COc1ccc(OCCC[NH3+])c(C[
    NH+]2CCN(CC2)C(N)=N)c1; [H]/N=C(\N)/N1CC
    [NH+](CC1)Cc2cc(ccc2OCCC[NH3+])OC    		 4-[AMINO(IMINO)METHYL]-1-[2-(3-AMMONIOPROPOXY)-5-METHOXYBENZYL]PIPERAZIN-1-IUM;
    RBT205 INHIBITOR
    409 P13
    ZINC000022040670    		 1 C24 H33 N5 O InChI=1S/C24H33N5O/c25-7-
    1-15-30-24-5-3-20(19-2-4-
    23-21(16-19)6-8-28-23)17-
    22(24)18-27-11-14-29-12-9
    -26-10-13-29/h2-6,8,16-17
    ,26-28H,1,7,9-15,18,25H2;
    WVRJFVULANTNJW-UHFFFAOYSA-N    		 NCCCOc1ccc(cc1CNCCN2CCNCC2)c3ccc4[nH]ccc
    4c3; O(c3ccc(c2cc1ccnc1cc2)cc3CNCCN4CCNC
    C4)CCCN; c1cc2c(cc[nH]2)cc1c3ccc(c(c3)CN
    CCN4CCNCC4)OCCCN    		 N-[2-(3-AMINOPROPOXY)-5-(1H-INDOL-5-YL)BENZYL]-N-(2-PIPERAZIN-1-YLETHYL)AMINE;
    RBT550 INHIBITOR
    410 P14 1 C16 H31 N7 O2 InChI=1S/C16H29N7O2/c1-24
    -13-4-5-14(25-9-8-23-16(1
    9)20)12(10-13)11-21-6-2-3
    -7-22-15(17)18/h4-5,10,21
    H,2-3,6-9,11H2,1H3,(H4,17
    ,18,22)(H4,19,20,23)/p+2;
    ZCQAXURCNFAREC-UHFFFAOYSA-P    		 COc1ccc(OCCNC(N)=[NH2+])c(CNCCCCNC(N)=[N
    H2+])c1; COc1ccc(c(c1)CNCCCCNC(=[NH2+])N
    )OCCNC(=[NH2+])N; O(c1ccc(OC)cc1CNCCCCNC
    (=[NH2+])\N)CCNC(=[NH2+])\N    		 N-[2-(2-{[(4-{[AMINO(IMINO)METHYL]AMINO}BUTYL)AMINO]METHYL}-4-METHOXYPHENOXY)ETHYL]GUANIDINE;
    RBT203 INHIBITOR
    411 P8F
    CHEMBL1782463
    ZINC000068150110    		 2 C29 H30 F N3 O7 InChI=1S/C29H30FN3O7/c1-3
    2(2)22-18-8-15-7-14-6-13-
    4-3-12(9-33-10-16(30)11-3
    3)5-17(13)23(34)19(14)24(
    35)20(15)26(37)29(18,40)2
    7(38)21(25(22)36)28(31)39
    /h3-6,15-16,18,22,34,36-3
    7,40H,7-11H2,1-2H3,(H2,31
    ,39)/t15-,18-,22-,29-/m0/
    s1;
    DAUIQSOIFWOKJQ-MGVDVOGZSA-N    		 CN(C)C1C2CC3Cc4cc5ccc(cc5c(c4C(=O)C3=C(C
    2(C(=O)C(=C1O)C(=O)N)O)O)O)CN6CC(C6)F; C
    N(C)[C@H]1[C@@H]2C[C@@H]3Cc4cc5ccc(CN6CC
    (F)C6)cc5c(O)c4C(=O)C3=C(O)[C@]2(O)C(=O)
    C(=C1O)C(N)=O; CN(C)[C@H]1[C@@H]2C[C@@H]
    3Cc4cc5ccc(cc5c(c4C(=O)C3=C([C@@]2(C(=O)
    C(=C1O)C(=O)N)O)O)O)CN6CC(C6)F; CN(C)[CH
    ]1[CH]2C[CH]3Cc4cc5ccc(CN6CC(F)C6)cc5c(O
    )c4C(=O)C3=C(O)[C]2(O)C(=O)C(=C1O)C(N)=O    		 Pentacycline;
    (4S,4aS,5aR,14aS)-4-(dimethylamino)-10-[(3-fluoranylazetidin-1-yl)methyl]-3,12,14,14a-tetrakis(oxidanyl)-1,13-bis(oxidanylidene)-4a,5,5a,6-tetrahydro-4H-pentacene-2-carboxamide;
    Pentacycline TP-038
    412 PA1
    CHEMBL606759
    ZINC000003860469    		 1 C6 H13 N O5 InChI=1S/C6H13NO5/c7-3-5(
    10)4(9)2(1-8)12-6(3)11/h2
    -6,8-11H,1,7H2/t2-,3-,4-,
    5-,6+/m1/s1;
    MSWZFWKMSRAUBD-UKFBFLRUSA-N    		 N[C@H]1[C@@H](O)O[C@H](CO)[C@@H](O)[C@@H
    ]1O; N[CH]1[CH](O)O[CH](CO)[CH](O)[CH]1O
    ; C(C1C(C(C(C(O1)O)N)O)O)O; C([C@@H]1[C@
    H]([C@@H]([C@H]([C@H](O1)O)N)O)O)O; OC1C
    (O)C(OC(O)C1N)CO    		 2-amino-2-deoxy-alpha-D-glucopyranose;
    alpah-D-glucosamine;
    2-amino-2-deoxy-alpha-D-glucose;
    2-amino-2-deoxy-D-glucose;
    2-amino-2-deoxy-glucose
    413 PA2 1 C6 H14 N2 O2 InChI=1S/C6H14N2O2/c7-3-1
    -4(8)6(10)5(9)2-3/h3-6,9-
    10H,1-2,7-8H2/t3-,4+,5-,6
    -/m0/s1;
    QOLDZWBHLDQIJR-FSIIMWSLSA-N    		 C1C(CC(C(C1N)O)O)N; N[CH]1C[CH](N)[CH](O
    )[CH](O)C1; N[C@H]1C[C@@H](N)[C@H](O)[C@
    @H](O)C1; OC1CC(N)CC(N)C1O; C1[C@@H](C[C
    @@H]([C@H]([C@@H]1N)O)O)N    		 PAROMOMYCIN (RING 2)
    414 PAR
    CHEMBL370143
    DB01421
    ZINC000060183170    		 424 C23 H45 N5 O14 InChI=1S/C23H45N5O14/c24-
    2-7-13(32)15(34)10(27)21(
    37-7)41-19-9(4-30)39-23(1
    7(19)36)42-20-12(31)5(25)
    1-6(26)18(20)40-22-11(28)
    16(35)14(33)8(3-29)38-22/
    h5-23,29-36H,1-4,24-28H2/
    t5-,6+,7+,8-,9-,10-,11-,1
    2+,13-,14-,15-,16-,17-,18
    -,19-,20-,21-,22-,23+/m1/
    s1;
    UOZODPSAJZTQNH-LSWIJEOBSA-N    		 C1[C@H]([C@@H]([C@H]([C@@H]([C@H]1N)O[C@
    @H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)
    N)O[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O[C@@
    H]4[C@@H]([C@H]([C@@H]([C@@H](O4)CN)O)O)
    N)O)O)N; NC[CH]1O[CH](O[CH]2[CH](O)[CH](
    O[CH]2CO)O[CH]3[CH](O)[CH](N)C[CH](N)[CH
    ]3O[CH]4O[CH](CO)[CH](O)[CH](O)[CH]4N)[C
    H](N)[CH](O)[CH]1O; C1C(C(C(C(C1N)OC2C(C
    (C(C(O2)CO)O)O)N)OC3C(C(C(O3)CO)OC4C(C(C
    (C(O4)CN)O)O)N)O)O)N; NC[C@@H]1O[C@H](O[
    C@H]2[C@@H](O)[C@@H](O[C@@H]2CO)O[C@@H]3
    [C@@H](O)[C@H](N)C[C@H](N)[C@H]3O[C@H]4O
    [C@H](CO)[C@@H](O)[C@H](O)[C@H]4N)[C@H](
    N)[C@@H](O)[C@@H]1O; O(C2C(OC1OC(CO)C(O)
    C(O)C1N)C(N)CC(N)C2O)C4OC(C(OC3OC(CN)C(O
    )C(O)C3N)C4O)CO    		 PAROMOMYCIN;
    PAROMOMYCIN I;
    AMMINOSIDIN;
    CATENULIN;
    CRESTOMYCIN;
    MONOMYCIN A;
    NEOMYCIN E
    415 PB 16 Pb InChI=1S/Pb/q+2;
    RVPVRDXYQKGNMQ-UHFFFAOYSA-N    		 [Pb++]; valence; [Pb+2] LEAD (II) ION
    416 PCY
    CHEMBL458512
    ZINC000044358916    		 9 C28 H38 N4 O8 InChI=1S/C28H38N4O8/c1-15
    -9-7-12-20(35)21(15)24(36
    )40-14-27(39)23(30-19-11-
    8-10-18(13-19)16(2)33)22(
    29)28(17(3)34,26(27,4)38)
    31-25(37)32(5)6/h7-13,17,
    22-23,30,34-35,38-39H,14,
    29H2,1-6H3,(H,31,37)/t17-
    ,22-,23-,26-,27+,28-/m0/s
    1;
    WVIUOSJLUCTGFK-JUJPXXQGSA-N    		 C[CH](O)[C]1(NC(=O)N(C)C)[CH](N)[CH](Nc2
    cccc(c2)C(C)=O)[C](O)(COC(=O)c3c(C)cccc3
    O)[C]1(C)O; Cc1cccc(c1C(=O)OC[C@]2([C@H]
    ([C@@H]([C@]([C@@]2(C)O)([C@H](C)O)NC(=O
    )N(C)C)N)Nc3cccc(c3)C(=O)C)O)O; C[C@H](O
    )[C@]1(NC(=O)N(C)C)[C@@H](N)[C@H](Nc2ccc
    c(c2)C(C)=O)[C@](O)(COC(=O)c3c(C)cccc3O)
    [C@]1(C)O; Cc1cccc(c1C(=O)OCC2(C(C(C(C2(
    C)O)(C(C)O)NC(=O)N(C)C)N)Nc3cccc(c3)C(=O
    )C)O)O; O=C(c1cc(ccc1)NC2C(O)(C(O)(C(NC(
    =O)N(C)C)(C2N)C(O)C)C)COC(=O)c3c(cccc3O)
    C)C    		 Pactamycin
    417 PEG
    CHEMBL1235226
    ZINC000001668756    		 36 C4 H10 O3 InChI=1S/C4H10O3/c5-1-3-7
    -4-2-6/h5-6H,1-4H2;
    MTHSVFCYNBDYFN-UHFFFAOYSA-N    		 C(COCCO)O; OCCOCCO DI(HYDROXYETHYL)ETHER
    418 PG4
    CHEMBL1235254
    ZINC000001591820    		 36 C8 H18 O5 InChI=1S/C8H18O5/c9-1-3-1
    1-5-7-13-8-6-12-4-2-10/h9
    -10H,1-8H2;
    UWHCKJMYHZGTIT-UHFFFAOYSA-N    		 OCCOCCOCCOCCO; C(COCCOCCOCCO)O TETRAETHYLENE GLYCOL
    419 PGE
    CHEMBL1235259
    DB02327
    ZINC000001690436    		 29 C6 H14 O4 InChI=1S/C6H14O4/c7-1-3-9
    -5-6-10-4-2-8/h7-8H,1-6H2;
    ZIBGPFATKBEMQZ-UHFFFAOYSA-N    		 C(COCCOCCO)O; OCCOCCOCCO TRIETHYLENE GLYCOL
    420 PHA 3 C9 H11 N O InChI=1S/C9H11NO/c10-9(7-
    11)6-8-4-2-1-3-5-8/h1-5,7
    ,9H,6,10H2/t9-/m0/s1;
    CQIUZHAQYHXKRY-VIFPVBQESA-N    		 c1ccc(cc1)CC(C=O)N; c1ccc(cc1)C[C@@H](C=
    O)N; O=CC(N)Cc1ccccc1; N[CH](Cc1ccccc1)C
    =O; N[C@@H](Cc1ccccc1)C=O    		 PHENYLALANINAL
    421 PHE
    CHEMBL301523
    DB00120
    ZINC000000105196    		 28 C9 H11 N O2 InChI=1S/C9H11NO2/c10-8(9
    (11)12)6-7-4-2-1-3-5-7/h1
    -5,8H,6,10H2,(H,11,12)/t8
    -/m0/s1;
    COLNVLDHVKWLRT-QMMMGPOBSA-N    		 N[CH](Cc1ccccc1)C(O)=O; N[C@@H](Cc1ccccc
    1)C(O)=O; c1ccc(cc1)CC(C(=O)O)N; c1ccc(c
    c1)C[C@@H](C(=O)O)N; O=C(O)C(N)Cc1ccccc1    		 PHENYLALANINE
    422 PMZ
    CHEMBL39560
    DB01614
    ZINC000000057198    		 1 C19 H22 N2 O S InChI=1S/C19H22N2OS/c1-14
    (22)15-9-10-19-17(13-15)2
    1(12-6-11-20(2)3)16-7-4-5
    -8-18(16)23-19/h4-5,7-10,
    13H,6,11-12H2,1-3H3;
    NOSIYYJFMPDDSA-UHFFFAOYSA-N    		 CN(C)CCCN1c2ccccc2Sc3ccc(cc13)C(C)=O; O=
    C(c2cc1N(c3c(Sc1cc2)cccc3)CCCN(C)C)C; CC
    (=O)c1ccc2c(c1)N(c3ccccc3S2)CCCN(C)C    		 1-[10-(3-DIMETHYLAMINO-PROPYL)-10H-PHENOTHIAZIN-2-YL]-ETHANONE;
    ACETYLPROMAZINE
    423 PO4
    DB14523    		 6 O4 P InChI=1S/H3O4P/c1-5(2,3)4
    /h(H3,1,2,3,4)/p-3;
    NBIIXXVUZAFLBC-UHFFFAOYSA-K    		 [O-][P]([O-])([O-])=O; [O-]P([O-])([O-])
    =O; [O-]P(=O)([O-])[O-]    		 PHOSPHATE ION
    424 POH
    CHEMBL65606    		 4 C44 H38 N8 InChI=1S/C44H37N8/c1-49-2
    1-13-29(14-22-49)41-33-5-
    7-35(45-33)42(30-15-23-50
    (2)24-16-30)37-9-11-39(47
    -37)44(32-19-27-52(4)28-2
    0-32)40-12-10-38(48-40)43
    (36-8-6-34(41)46-36)31-17
    -25-51(3)26-18-31/h5-28H,
    1-4H3,(H,45,46,47,48)/q+3
    /p+1/b41-33-,41-34-,42-35
    -,42-37-,43-36-,43-38-,44
    -39-,44-40-;
    ABCGFHPGHXSVKI-LWQDQPMZSA-O    		 C[n+]1ccc(cc1)/c/2c\3/nc(/c(c/4\[nH]/c(c
    (\c5n/c(c(\c6[nH]c2cc6)/c7cc[n+](cc7)C)/
    C=C5)/c8cc[n+](cc8)C)/cc4)/c9cc[n+](cc9)
    C)C=C3; n5c6c(c1nc(cc1)c(c2cc[n+](cc2)C)
    c3nc(C=C3)c(c4cc[n+](cc4)C)c8ccc(c(c5C=C
    6)c7cc[n+](cc7)C)n8)c9cc[n+](cc9)C; C[n+
    ]1ccc(cc1)c2c3ccc([nH]3)c(c4nc(c(c5ccc([
    nH]5)c(c6nc2C=C6)c7cc[n+](cc7)C)c8cc[n+]
    (cc8)C)C=C4)c9cc[n+](cc9)C; C[n+]1ccc(cc
    1)c2c3[nH]c(cc3)c(c4cc[n+](C)cc4)c5ccc(n
    5)c(c6[nH]c(cc6)c(c7cc[n+](C)cc7)c8ccc2n
    8)c9cc[n+](C)cc9    		 (1Z,4Z,9Z,15Z)-5,10,15,20-tetrakis(1-methylpyridin-1-ium-4-yl)-21,23-dihydroporphyrin;
    TMPyP4
    425 POP 1 H2 O7 P2 InChI=1S/H4O7P2/c1-8(2,3)
    7-9(4,5)6/h(H2,1,2,3)(H2,
    4,5,6)/p-2;
    XPPKVPWEQAFLFU-UHFFFAOYSA-L    		 O[P@@](=O)([O-])O[P@@](=O)(O)[O-]; O[P](
    [O-])(=O)O[P](O)([O-])=O; [O-]P(=O)(O)OP
    ([O-])(=O)O; OP(=O)([O-])OP(=O)(O)[O-]    		 PYROPHOSPHATE 2-
    426 PPS
    DB02902
    ZINC000004228233    		 1 C10 H15 N5 O13 P2 S InChI=1S/C10H15N5O13P2S/c
    11-8-5-9(13-2-12-8)15(3-1
    4-5)10-6(16)7(27-29(17,18
    )19)4(26-10)1-25-30(20,21
    )28-31(22,23)24/h2-4,6-7,
    10,16H,1H2,(H,20,21)(H2,1
    1,12,13)(H2,17,18,19)(H,2
    2,23,24)/t4-,6-,7-,10-/m1
    /s1;
    GACDQMDRPRGCTN-KQYNXXCUSA-N    		 Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P@](O)(
    =O)O[S](O)(=O)=O)[C@@H](O[P](O)(O)=O)[C@
    H]3O; Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O
    )(=O)O[S](O)(=O)=O)[CH](O[P](O)(O)=O)[CH
    ]3O; O=S(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(n
    cnc12)N)C(O)C3OP(=O)(O)O; c1nc(c2c(n1)n(
    cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@@]
    (=O)(O)OS(=O)(=O)O)OP(=O)(O)O)O)N; c1nc(
    c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OS(=O)
    (=O)O)OP(=O)(O)O)O)N    		 3'-PHOSPHATE-ADENOSINE-5'-PHOSPHATE SULFATE
    427 PPU
    ZINC000058632803    		 3 C22 H30 N7 O8 P InChI=1S/C22H30N7O8P/c1-2
    8(2)19-17-20(25-10-24-19)
    29(11-26-17)22-18(30)16(1
    5(37-22)9-36-38(32,33)34)
    27-21(31)14(23)8-12-4-6-1
    3(35-3)7-5-12/h4-7,10-11,
    14-16,18,22,30H,8-9,23H2,
    1-3H3,(H,27,31)(H2,32,33,
    34)/t14-,15+,16+,18+,22+/
    m0/s1;
    NYICMZBLMICLBS-NVWDDTSBSA-N    		 CN(C)c1c2c(ncn1)n(cn2)[C@H]3[C@@H]([C@@H
    ]([C@H](O3)COP(=O)(O)O)NC(=O)[C@H](Cc4cc
    c(cc4)OC)N)O; CN(C)c1c2c(ncn1)n(cn2)C3C(
    C(C(O3)COP(=O)(O)O)NC(=O)C(Cc4ccc(cc4)OC
    )N)O; COc1ccc(C[CH](N)C(=O)N[CH]2[CH](O)
    [CH](O[CH]2CO[P](O)(O)=O)n3cnc4c(ncnc34)
    N(C)C)cc1; COc1ccc(C[C@H](N)C(=O)N[C@H]2
    [C@@H](O)[C@@H](O[C@@H]2CO[P](O)(O)=O)n3
    cnc4c(ncnc34)N(C)C)cc1; O=P(O)(O)OCC4OC(
    n2cnc1c2ncnc1N(C)C)C(O)C4NC(=O)C(N)Cc3cc
    c(OC)cc3    		 PUROMYCIN-5'-MONOPHOSPHATE
    428 PQ0
    CHEMBL577120
    DB03074
    ZINC000005973818    		 1 C7 H5 N5 O InChI=1S/C7H5N5O/c8-1-3-2
    -10-5-4(3)6(13)12-7(9)11-
    5/h2H,(H4,9,10,11,12,13);
    FMKSMYDYKXQYRV-UHFFFAOYSA-N    		 NC1=Nc2[nH]cc(C#N)c2C(=O)N1; c1c(c2c([nH
    ]1)N=C(NC2=O)N)C#N; N#Cc1cnc2N=C(NC(=O)c
    12)N    		 2-AMINO-4-OXO-4,7-DIHYDRO-3H-PYRROLO[2,3-D]PYRIMIDINE-5-CARBONITRILE;
    7-DEAZA-7-CYANO-GUANINE
    429 PRF
    CHEMBL1235432
    DB03304
    ZINC000003869370    		 35 C7 H9 N5 O InChI=1S/C7H9N5O/c8-1-3-2
    -10-5-4(3)6(13)12-7(9)11-
    5/h2H,1,8H2,(H4,9,10,11,1
    2,13);
    MEYMBLGOKYDGLZ-UHFFFAOYSA-N    		 NCc1c[nH]c2N=C(N)NC(=O)c12; c1c(c2c([nH]
    1)N=C(NC2=O)N)CN; O=C1c2c(cnc2N=C(N1)N)C
    N    		 7-DEAZA-7-AMINOMETHYL-GUANINE
    430 PRL
    CHEMBL55400
    DB01123
    ZINC000003775644    		 2 C13 H11 N3 InChI=1S/C13H11N3/c14-10-
    3-1-8-5-9-2-4-11(15)7-13(
    9)16-12(8)6-10/h1-7H,14-1
    5H2;
    WDVSHHCDHLJJJR-UHFFFAOYSA-N    		 n1c3c(cc2c1cc(N)cc2)ccc(c3)N; Nc1ccc2cc3
    ccc(N)cc3nc2c1; c1cc(cc2c1cc3ccc(cc3n2)N
    )N    		 PROFLAVIN
    431 PRO
    CHEMBL54922
    DB00172
    ZINC000000895360    		 10 C5 H9 N O2 InChI=1S/C5H9NO2/c7-5(8)4
    -2-1-3-6-4/h4,6H,1-3H2,(H
    ,7,8)/t4-/m0/s1;
    ONIBWKKTOPOVIA-BYPYZUCNSA-N    		 C1C[C@H](NC1)C(=O)O; OC(=O)[C@@H]1CCCN1;
    OC(=O)[CH]1CCCN1; C1CC(NC1)C(=O)O; O=C(
    O)C1NCCC1    		 PROLINE
    432 PRP
    DB01632
    ZINC000008215630    		 6 C5 H13 O14 P3 InChI=1S/C5H13O14P3/c6-3-
    2(1-16-20(8,9)10)17-5(4(3
    )7)18-22(14,15)19-21(11,1
    2)13/h2-7H,1H2,(H,14,15)(
    H2,8,9,10)(H2,11,12,13)/t
    2-,3-,4-,5-/m1/s1;
    PQGCEDQWHSBAJP-TXICZTDVSA-N    		 C(C1C(C(C(O1)OP(=O)(O)OP(=O)(O)O)O)O)OP(
    =O)(O)O; C([C@@H]1[C@H]([C@H]([C@H](O1)O
    [P@@](=O)(O)OP(=O)(O)O)O)O)OP(=O)(O)O; O
    [CH]1[CH](O)[CH](O[CH]1CO[P](O)(O)=O)O[P
    ](O)(=O)O[P](O)(O)=O; O=P(OC1OC(C(O)C1O)
    COP(=O)(O)O)(O)OP(=O)(O)O; O[C@H]1[C@@H]
    (O)[C@H](O[C@@H]1CO[P](O)(O)=O)O[P@](O)(
    =O)O[P](O)(O)=O    		 1-O-pyrophosphono-5-O-phosphono-alpha-D-ribofuranose;
    ALPHA-PHOSPHORIBOSYLPYROPHOSPHORIC ACID;
    1-O-pyrophosphono-5-O-phosphono-alpha-D-ribose;
    1-O-pyrophosphono-5-O-phosphono-D-ribose;
    1-O-pyrophosphono-5-O-phosphono-ribose
    433 PSU
    DB03829
    ZINC000004095566    		 1 C9 H13 N2 O9 P InChI=1S/C9H13N2O9P/c12-5
    -4(2-19-21(16,17)18)20-7(
    6(5)13)3-1-10-9(15)11-8(3
    )14/h1,4-7,12-13H,2H2,(H2
    ,16,17,18)(H2,10,11,14,15
    )/t4-,5-,6-,7+/m1/s1;
    MOBMOJGXNHLLIR-GBNDHIKLSA-N    		 O=P(OCC2OC(C1=CNC(=O)NC1=O)C(O)C2O)(O)O;
    O[CH]1[CH](O)[CH](O[CH]1CO[P](O)(O)=O)C
    2=CNC(=O)NC2=O; C1=C(C(=O)NC(=O)N1)[C@H]
    2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O;
    O[C@H]1[C@@H](O)[C@@H](O[C@@H]1CO[P](O)
    (O)=O)C2=CNC(=O)NC2=O; C1=C(C(=O)NC(=O)N
    1)C2C(C(C(O2)COP(=O)(O)O)O)O    		 PSEUDOURIDINE-5'-MONOPHOSPHATE
    434 PUT
    CHEMBL46257
    DB01917
    ZINC000005828633    		 348 C4 H12 N2 InChI=1S/C4H12N2/c5-3-1-2
    -4-6/h1-6H2;
    KIDHWZJUCRJVML-UHFFFAOYSA-N    		 C(CCN)CN; NCCCCN 1,4-DIAMINOBUTANE;
    PUTRESCINE
    435 PUY
    CHEMBL469912
    DB08437
    ZINC000053147179    		 1 C22 H29 N7 O5 InChI=1S/C22H29N7O5/c1-28
    (2)19-17-20(25-10-24-19)2
    9(11-26-17)22-18(31)16(15
    (9-30)34-22)27-21(32)14(2
    3)8-12-4-6-13(33-3)7-5-12
    /h4-7,10-11,14-16,18,22,3
    0-31H,8-9,23H2,1-3H3,(H,2
    7,32)/t14-,15+,16+,18+,22
    +/m0/s1;
    RXWNCPJZOCPEPQ-NVWDDTSBSA-N    		 O=C(NC3C(OC(n2cnc1c2ncnc1N(C)C)C3O)CO)C(
    N)Cc4ccc(OC)cc4; COc1ccc(C[C@H](N)C(=O)N
    [C@H]2[C@@H](O)[C@@H](O[C@@H]2CO)n3cnc4c
    (ncnc34)N(C)C)cc1; CN(C)c1c2c(ncn1)n(cn2
    )C3C(C(C(O3)CO)NC(=O)C(Cc4ccc(cc4)OC)N)O
    ; CN(C)c1c2c(ncn1)n(cn2)[C@H]3[C@@H]([C@
    @H]([C@H](O3)CO)NC(=O)[C@H](Cc4ccc(cc4)O
    C)N)O; COc1ccc(C[CH](N)C(=O)N[CH]2[CH](O
    )[CH](O[CH]2CO)n3cnc4c(ncnc34)N(C)C)cc1    		 PUROMYCIN
    436 PYI
    DB04768
    ZINC000012504503    		 2 C14 H21 N4 O7 P2 InChI=1S/C14H20N4O7P2/c1-
    10-12(5-7-24-27(22,23)25-
    26(19,20)21)4-3-6-18(10)9
    -13-8-16-11(2)17-14(13)15
    /h3-4,6,8H,5,7,9H2,1-2H3,
    (H4-,15,16,17,19,20,21,22
    ,23)/p+1;
    ZHKSTKOYQKNDSJ-UHFFFAOYSA-O    		 Cc1ncc(C[n+]2cccc(CCO[P@](O)(=O)O[P](O)(
    O)=O)c2C)c(N)n1; Cc1ncc(C[n+]2cccc(CCO[P
    ](O)(=O)O[P](O)(O)=O)c2C)c(N)n1; Cc1c(cc
    c[n+]1Cc2cnc(nc2N)C)CCOP(=O)(O)OP(=O)(O)
    O; O=P(O)(O)OP(=O)(O)OCCc1ccc[n+](c1C)Cc
    2cnc(nc2N)C; Cc1c(ccc[n+]1Cc2cnc(nc2N)C)
    CCO[P@@](=O)(O)OP(=O)(O)O    		 1-[(4-AMINO-2-METHYLPYRIMIDIN-5-YL)METHYL]-3-(2-{[HYDROXY(PHOSPHONOOXY)PHOSPHORYL]OXY}ETHYL)-2-METHYLPYRIDINIUM;
    PYRITHIAMIN PYROPHOSPHATE
    437 PZG
    ZINC000584905660    		 11 C14 H18 N7 O7 P InChI=1S/C14H18N7O7P/c1-5
    -7(2-17-20-5)29(25,26)27-
    3-6-9(22)10(23)13(28-6)21
    -4-16-8-11(21)18-14(15)19
    -12(8)24/h2,4,6,9-10,13,2
    2-23H,3H2,1H3,(H,17,20)(H
    ,25,26)(H3,15,18,19,24)/t
    6-,9-,10-,13-/m1/s1;
    KSGRBDIXLOOOHG-ZRFIDHNTSA-N    		 Cc1n[nH]cc1[P](O)(=O)OC[C@H]2O[C@H]([C@H
    ](O)[C@@H]2O)n3cnc4C(=O)NC(=Nc34)N; Cc1c
    (c[nH]n1)P(=O)(O)OC[C@@H]2[C@H]([C@H]([C
    @@H](O2)n3cnc4c3N=C(NC4=O)N)O)O; Cc1n[nH
    ]cc1[P](O)(=O)OC[CH]2O[CH]([CH](O)[CH]2O
    )n3cnc4C(=O)NC(=Nc34)N; Cc1c(c[nH]n1)P(=
    O)(O)OCC2C(C(C(O2)n3cnc4c3N=C(NC4=O)N)O)
    O    		 [(2~{R},3~{S},4~{R},5~{R})-5-(2-azanyl-6-oxidanylidene-1~{H}-purin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-(3-methyl-1~{H}-pyrazol-4-yl)phosphinic acid
    438 Q1V 2 C21 H26 N13 O12 P2 InChI=1S/C21H25N13O12P2/c
    22-19-27-13-9(15(37)29-19
    )25-5-31(13)17-11(35)7(3-
    43-17)45-47(39,40)33-1-2-
    34(21(33)24)48(41,42)46-8
    -4-44-18(12(8)36)32-6-26-
    10-14(32)28-20(23)30-16(1
    0)38/h1-2,5-8,11-12,17-18
    ,24,35-36H,3-4H2,(H8,22,2
    3,27,28,29,30,37,38,39,40
    ,41,42)/p+1/t7-,8-,11+,12
    +,17+,18+/m0/s1;
    ZVPUVGSJWNSRDP-QIHYXNHISA-O    		 c1c[n+](c(n1P(=O)(O)OC2COC(C2O)n3cnc4c3N
    =C(NC4=O)N)N)P(=O)(O)OC5COC(C5O)n6cnc7c6
    N=C(NC7=O)N; NC1=Nc2n(cnc2C(=O)N1)[CH]3O
    C[CH](O[P](O)(=O)n4cc[n+](c4N)[P](O)(=O)
    O[CH]5CO[CH]([CH]5O)n6cnc7C(=O)NC(=Nc67)
    N)[CH]3O; c1c[n+](c(n1P(=O)(O)O[C@H]2CO[
    C@H]([C@@H]2O)n3cnc4c3N=C(NC4=O)N)N)P(=O
    )(O)O[C@H]5CO[C@H]([C@@H]5O)n6cnc7c6N=C(
    NC7=O)N; NC1=Nc2n(cnc2C(=O)N1)[C@@H]3OC[
    C@H](O[P](O)(=O)n4cc[n+](c4N)[P](O)(=O)O
    [C@H]5CO[C@H]([C@@H]5O)n6cnc7C(=O)NC(=Nc
    67)N)[C@H]3O; OP([n+]4c(n(P(O)(OC1COC(C1
    O)n2c3c(nc2)C(NC(N)=N3)=O)=O)cc4)N)(OC5C
    (C(OC5)n7c6N=C(N)NC(=O)c6nc7)O)=O    		 2-amino-3-[(R)-{[(3S,4R,5R)-5-(2-amino-6-oxo-1,6-dihydro-9H-purin-9-yl)-4-hydroxyoxolan-3-yl]oxy}(hydroxy)phosphoryl]-1-[(S)-{[(3S,4R,5R)-5-(2-amino-6-oxo-1,6-dihydro-9H-purin-9-yl)-4-hydroxyoxolan-3-yl]oxy}(hydroxy)phosphoryl]-1H-imidazol-3-ium
    439 Q44
    CHEMBL1224659
    ZINC000000058129    		 1 C7 H7 N5 O2 InChI=1S/C7H7N5O2/c1-3(13
    )10-7-11-5-4(6(14)12-7)8-
    2-9-5/h2H,1H3,(H3,8,9,10,
    11,12,13,14);
    MXSMRDDXWJSGMC-UHFFFAOYSA-N    		 CC(=O)NC1=NC(=O)c2nc[nH]c2N1; C1(N=C(NC(
    C)=O)Nc2c1ncn2)=O; CC(=O)NC1=NC(=O)c2c([
    nH]cn2)N1    		 N-(6-oxo-6,9-dihydro-3H-purin-2-yl)acetamide
    440 QAX 2 C17 H23 N3 O3 InChI=1S/C17H23N3O3/c1-22
    -15-10-13-14(18-12-19-17(
    13)21)11-16(15)23-9-5-8-2
    0-6-3-2-4-7-20/h10-12H,2-
    9H2,1H3,(H,18,19,21);
    DMNQXENATQIQBJ-UHFFFAOYSA-N    		 Oc1ncnc2cc(OCCCN3CCCCC3)c(OC)cc21; COc1c
    c2c(O)ncnc2cc1OCCCN3CCCCC3; COc1cc2c(cc1
    OCCCN3CCCCC3)ncnc2O    		 6-methoxy-7-[3-(piperidin-1-yl)propoxy]quinazolin-4-ol
    441 QB3
    ZINC000095830035    		 2 C16 H21 N3 O3 InChI=1S/C16H21N3O3/c1-19
    -5-3-11(4-6-19)9-22-15-8-
    13-12(7-14(15)21-2)16(20)
    18-10-17-13/h7-8,10-11H,3
    -6,9H2,1-2H3,(H,17,18,20);
    JXVISOHOJNTGTD-UHFFFAOYSA-N    		 CN1CCC(CC1)COc2cc3c(cc2OC)c(ncn3)O; COc1
    cc2c(O)ncnc2cc1OCC3CCN(C)CC3; CN1CCC(COc
    2cc3ncnc(O)c3cc2OC)CC1    		 6-methoxy-7-[(1-methylpiperidin-4-yl)methoxy]quinazolin-4-ol
    442 QEU 2 C18 H26 N4 O3 InChI=1S/C18H26N4O3/c1-24
    -16-11-14-15(12-17(16)25-
    2)19-13-20-18(14)22-8-6-2
    1(7-9-22)5-3-4-10-23/h11-
    13,23H,3-10H2,1-2H3;
    AUJDIJFFUZNFMZ-UHFFFAOYSA-N    		 COc1cc2c(cc1OC)ncnc2N1CCN(CCCCO)CC1; COc
    1cc2c(cc1OC)ncnc2N3CCN(CC3)CCCCO; COc1cc
    2ncnc(N3CCN(CCCCO)CC3)c2cc1OC    		 4-[4-(6,7-dimethoxyquinazolin-4-yl)piperazin-1-yl]butan-1-ol
    443 QIJ 4 C7 H7 N5 O2 InChI=1S/C7H7N5O2/c1-12-3
    (13)2-9-4-5(8)10-7(14)11-
    6(4)12/h2H,1H3,(H3,8,10,1
    1,14);
    IIYMXMJOUCDTSZ-UHFFFAOYSA-N    		 CN1C(=O)C=NC2=C1NC(=O)N=C2N; O=C1NC2=C(N
    =CC(=O)N2C)C(N)=N1    		 4-amino-8-methylpteridine-2,7(1H,8H)-dione
    444 QSA 3 C21 H20 N3 O S InChI=1S/C21H19N3OS/c1-22
    -20(25)14-24-18-9-5-6-10-
    19(18)26-21(24)13-15-11-1
    2-23(2)17-8-4-3-7-16(15)1
    7/h3-13H,14H2,1-2H3/p+1;
    TZTFXKRTFIOKBN-UHFFFAOYSA-O    		 CNC(=O)C[n+]1c2ccccc2sc1C=C3C=CN(c4c3ccc
    c4)C; CNC(=O)C[n+]1c2ccccc2sc1/C=C/3\C=C
    N(c4c3cccc4)C; CNC(=O)C[n+]1c(sc2ccccc12
    )C=C3C=CN(C)c4ccccc34; CNC(=O)C[n+]1c(sc
    2ccccc12)\C=C3/C=CN(C)c4ccccc34; C\1=CN(
    C)c4ccccc4C/1=C\c2[n+](CC(NC)=O)c3c(s2)c
    ccc3    		 ~{N}-methyl-2-[2-[(~{E})-(1-methylquinolin-4-ylidene)methyl]-1,3-benzothiazol-3-yl]ethanamide
    445 QSV 2 C20 H24 N8 S InChI=1S/C20H24N8S/c1-11(
    25-27-19(21)23-3)13-5-7-1
    7-15(9-13)16-10-14(6-8-18
    (16)29-17)12(2)26-28-20(2
    2)24-4/h5-10H,1-4H3,(H3,2
    1,23,27)(H3,22,24,28)/b25
    -11+,26-12+;
    XCSSSGMWRCNFBK-KOZSXFMUSA-N    		 CNC(=N)N\N=C(/C)c1ccc2sc3ccc(cc3c2c1)\C(
    C)=N\NC(=N)NC; CC(=NNC(=N)NC)c1ccc2c(c1)
    c3cc(ccc3s2)C(=NNC(=N)NC)C; CNC(=N)NN=C(
    C)c1ccc2sc3ccc(cc3c2c1)C(C)=NNC(=N)NC; N
    (/NC(\NC)=N)=C(/C)c1ccc3c(c1)c2cc(ccc2s3
    )\C(=N\N/C(NC)=N)C; [H]/N=C(\N/N=C(/c1cc
    2c3c(sc2cc1)ccc(c3)/C(=N/N/C(=N/[H])/NC)
    /C)\C)/NC    		 (2E,2'E)-2,2'-{dibenzo[b,d]thiene-2,8-diyldi[(1E)eth-1-yl-1-ylidene]}bis(N-methylhydrazine-1-carboximidamide)
    446 QSY 2 C21 H29 N4 O2 InChI=1S/C21H28N4O2/c1-24
    (15-7-4-3-5-8-15)11-6-12-
    25-14-22-19-17-13-16(27-2
    )9-10-18(17)23-20(19)21(2
    5)26/h9-10,13-15,23H,3-8,
    11-12H2,1-2H3/p+1;
    ZZYFLPWOLNEUGF-UHFFFAOYSA-O    		 c4(ccc3nc1c(N=CN(C1=O)CCC[NH+](C2CCCCC2)
    C)c3c4)OC; C[NH+](CCCN1C=Nc2c3cc(ccc3[nH
    ]c2C1=O)OC)C4CCCCC4; COc1ccc2[nH]c3C(=O)
    N(CCC[NH+](C)C4CCCCC4)C=Nc3c2c1    		 N-[3-(8-methoxy-4-oxo-4,5-dihydro-3H-pyrimido[5,4-b]indol-3-yl)propyl]-N-methylcyclohexanaminium
    447 QTZ 1 C37 H61 N O13 InChI=1S/C37H61NO13/c1-11
    -27-37(43,18-46-36-33(45-
    10)32(44-9)29(41)23(6)48-
    36)34-26(49-34)14-13-25(3
    9)20(3)16-21(4)31(19(2)12
    -15-28(40)50-27)51-35-30(
    42)24(38(7)8)17-22(5)47-3
    5/h12-15,19-24,26-27,29-3
    6,41-43H,11,16-18H2,1-10H
    3/b14-13+,15-12+/t19-,20+
    ,21-,22+,23+,24-,26+,27+,
    29+,30+,31+,32+,33+,34-,3
    5-,36+,37-/m0/s1;
    WWIDEZOUVSJVHS-LWQULZAOSA-N    		 CC[C@@H]1[C@]([C@@H]2[C@H](O2)/C=C/C(=O)
    [C@@H](C[C@@H]([C@@H]([C@H](/C=C/C(=O)O1
    )C)O[C@H]3[C@@H]([C@H](C[C@H](O3)C)N(C)C
    )O)C)C)(CO[C@H]4[C@@H]([C@@H]([C@@H]([C@
    H](O4)C)O)OC)OC)O; CC[C@H]1OC(=O)/C=C/[C
    @H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C
    @H]2O)N(C)C)[C@@H](C)C[C@@H](C)C(=O)\C=C
    \[C@H]3O[C@@H]3[C@]1(O)CO[C@@H]4O[C@H](C
    )[C@@H](O)[C@@H](OC)[C@H]4OC; CCC1C(C2C(
    O2)C=CC(=O)C(CC(C(C(C=CC(=O)O1)C)OC3C(C(
    CC(O3)C)N(C)C)O)C)C)(COC4C(C(C(C(O4)C)O)
    OC)OC)O; CC[CH]1OC(=O)C=C[CH](C)[CH](O[C
    H]2O[CH](C)C[CH]([CH]2O)N(C)C)[CH](C)C[C
    H](C)C(=O)C=C[CH]3O[CH]3[C]1(O)CO[CH]4O[
    CH](C)[CH](O)[CH](OC)[CH]4OC    		 mycinamicin II;
    (1~{S},2~{S},3~{R},6~{E},8~{S},9~{S},10~{S},12~{R},14~{E},16~{R})-2-[[(2~{R},3~{R},4~{R},5~{R},6~{R})-3,4-dimethoxy-6-methyl-5-oxidanyl-oxan-2-yl]oxymethyl]-9-[(2~{S},3~{R},4~{S},6~{R})-4-(dimethylamino)-6-methyl-3-oxidanyl-oxan-2-yl]oxy-3-ethyl-8,10,12-trimethyl-2-oxidanyl-4,17-dioxabicyclo[14.1.0]heptadeca-6,14-diene-5,13-dione
    448 QU2 1 C37 H61 N O12 InChI=1S/C37H61NO12/c1-11
    -27-24(18-45-37-35(44-10)
    34(43-9)30(41)23(6)47-37)
    33-28(49-33)14-13-26(39)2
    0(3)16-21(4)32(19(2)12-15
    -29(40)48-27)50-36-31(42)
    25(38(7)8)17-22(5)46-36/h
    12-15,19-25,27-28,30-37,4
    1-42H,11,16-18H2,1-10H3/b
    14-13+,15-12+/t19-,20+,21
    -,22+,23+,24+,25-,27+,28+
    ,30+,31+,32+,33+,34+,35+,
    36-,37+/m0/s1;
    QABCJBNUVVMWAL-QBPANRIESA-N    		 CCC1C(C2C(O2)C=CC(=O)C(CC(C(C(C=CC(=O)O1
    )C)OC3C(C(CC(O3)C)N(C)C)O)C)C)COC4C(C(C(
    C(O4)C)O)OC)OC; CC[C@@H]1[C@H]([C@@H]2[C
    @H](O2)/C=C/C(=O)[C@@H](C[C@@H]([C@@H]([
    C@H](/C=C/C(=O)O1)C)O[C@H]3[C@@H]([C@H](
    C[C@H](O3)C)N(C)C)O)C)C)CO[C@H]4[C@@H]([
    C@@H]([C@@H]([C@H](O4)C)O)OC)OC; CC[C@H]
    1OC(=O)/C=C/[C@H](C)[C@@H](O[C@@H]2O[C@H
    ](C)C[C@@H]([C@H]2O)N(C)C)[C@@H](C)C[C@@
    H](C)C(=O)\C=C\[C@H]3O[C@@H]3[C@@H]1CO[C
    @@H]4O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]4O
    C; CC[CH]1OC(=O)C=C[CH](C)[CH](O[CH]2O[C
    H](C)C[CH]([CH]2O)N(C)C)[CH](C)C[CH](C)C
    (=O)C=C[CH]3O[CH]3[CH]1CO[CH]4O[CH](C)[C
    H](O)[CH](OC)[CH]4OC    		 mycinamicin I;
    (1~{R},2~{R},3~{R},6~{E},8~{S},9~{S},10~{S},12~{R},14~{E},16~{R})-2-[[(2~{R},3~{R},4~{R},5~{R},6~{R})-3,4-dimethoxy-6-methyl-5-oxidanyl-oxan-2-yl]oxymethyl]-9-[(2~{S},3~{R},4~{S},6~{R})-4-(dimethylamino)-6-methyl-3-oxidanyl-oxan-2-yl]oxy-3-ethyl-8,10,12-trimethyl-4,17-dioxabicyclo[14.1.0]heptadeca-6,14-diene-5,13-dione
    449 QW4 3 C21 H19 N2 O S InChI=1S/C21H19N2OS/c1-15
    (24)14-23-19-9-5-6-10-20(
    19)25-21(23)13-16-11-12-2
    2(2)18-8-4-3-7-17(16)18/h
    3-13H,14H2,1-2H3/q+1;
    MNJLWFGXGDINRC-UHFFFAOYSA-N    		 CC(=O)C[n+]1c2ccccc2sc1C=C3C=CN(c4c3cccc
    4)C; CC(=O)C[n+]1c2ccccc2sc1/C=C/3\C=CN(
    c4c3cccc4)C; CN1C=CC(=Cc2sc3ccccc3[n+]2C
    C(C)=O)c4ccccc14; C=3N(C)c4ccccc4\C(=C\c
    1[n+](CC(C)=O)c2c(s1)cccc2)C=3; CN1C=C\C
    (=C/c2sc3ccccc3[n+]2CC(C)=O)c4ccccc14    		 2-[(E)-(1-methylquinolin-4(1H)-ylidene)methyl]-3-(2-oxopropyl)-1,3-benzothiazol-3-ium
    450 R14
    ZINC000098209341    		 1 C43 H47 N11 O2 InChI=1S/C43H47N11O2/c1-5
    -51(6-2)21-19-42(55)44-34
    -13-9-11-30(24-34)40-28-5
    3(49-47-40)36-17-15-32-23
    -33-16-18-37(27-39(33)46-
    38(32)26-36)54-29-41(48-5
    0-54)31-12-10-14-35(25-31
    )45-43(56)20-22-52(7-3)8-
    4/h9-18,23-29H,5-8,19-22H
    2,1-4H3,(H,44,55)(H,45,56
    );
    HZKPUBMHIBOFRM-UHFFFAOYSA-N    		 O=C(Nc1cccc(c1)c2nnn(c2)c7cc6nc3c(ccc(c3
    )n4nnc(c4)c5cccc(NC(=O)CCN(CC)CC)c5)cc6c
    c7)CCN(CC)CC; CCN(CC)CCC(=O)Nc1cccc(c1)c
    2cn(nn2)c3ccc4cc5ccc(cc5nc4c3)n6cc(nn6)c
    7cccc(c7)NC(=O)CCN(CC)CC; CCN(CC)CCC(=O)
    Nc1cccc(c1)c2cn(nn2)c3ccc4cc5ccc(cc5nc4c
    3)n6cc(nn6)c7cccc(NC(=O)CCN(CC)CC)c7    		 N,N'-[acridine-3,6-diylbis(1H-1,2,3-triazole-1,4-diylbenzene-3,1-diyl)]bis[3-(diethylamino)propanamide];
    triazole-acridine conjugate
    451 RAP
    CHEMBL413
    DB00877
    ZINC000169289388    		 1 C51 H79 N O13 InChI=1S/C51H79NO13/c1-30
    -16-12-11-13-17-31(2)42(6
    1-8)28-38-21-19-36(7)51(6
    0,65-38)48(57)49(58)52-23
    -15-14-18-39(52)50(59)64-
    43(33(4)26-37-20-22-40(53
    )44(27-37)62-9)29-41(54)3
    2(3)25-35(6)46(56)47(63-1
    0)45(55)34(5)24-30/h11-13
    ,16-17,25,30,32-34,36-40,
    42-44,46-47,53,56,60H,14-
    15,18-24,26-29H2,1-10H3/b
    13-11+,16-12+,31-17+,35-2
    5+/t30-,32-,33-,34-,36-,3
    7+,38+,39+,40-,42+,43+,44
    -,46-,47+,51-/m1/s1;
    QFJCIRLUMZQUOT-HPLJOQBZSA-N    		 C[C@@H]1CC[C@H]2C[C@@H](C(=CC=C\C=C\[C@H
    ](C[C@H](C(=O)[C@@H]([C@@H](/C(=C/[C@H](
    C(=O)C[C@H](OC(=O)[C@@H]3CCCCN3C(=O)C(=O
    )[C@@]1(O2)O)[C@H](C)C[C@@H]4CC[C@H]([C@
    @H](C4)OC)O)C)/C)O)OC)C)C)C)OC; CO[CH]1C
    [CH](CC[CH]1O)C[CH](C)[CH]2CC(=O)[CH](C)
    C=C(C)[CH](O)[CH](OC)C(=O)[CH](C)C[CH](C
    )C=CC=CC=C(C)[CH](C[CH]3CC[CH](C)[C](O)(
    O3)C(=O)C(=O)N4CCCC[CH]4C(=O)O2)OC; O=C2
    C(C)CC(C=CC=CC=C(C)C(OC)CC4OC(O)(C(=O)C(
    =O)N3C(C(=O)OC(C(C)CC1CCC(O)C(OC)C1)CC(=
    O)C(C=C(C)C(O)C2OC)C)CCCC3)C(CC4)C)C; CC
    1CCC2CC(C(=CC=CC=CC(CC(C(=O)C(C(C(=CC(C(
    =O)CC(OC(=O)C3CCCCN3C(=O)C(=O)C1(O2)O)C(
    C)CC4CCC(C(C4)OC)O)C)C)O)OC)C)C)C)OC; CO
    [C@@H]1C[C@@H](CC[C@H]1O)C[C@@H](C)[C@@H
    ]2CC(=O)[C@H](C)/C=C(C)/[C@@H](O)[C@@H](
    OC)C(=O)[C@H](C)C[C@H](C)/C=C/C=C/C=C(C)
    /[C@H](C[C@@H]3CC[C@@H](C)[C@@](O)(O3)C(
    =O)C(=O)N4CCCC[C@H]4C(=O)O2)OC    		 RAPAMYCIN IMMUNOSUPPRESSANT DRUG
    452 RB 12 Rb InChI=1S/Rb/q+1;
    NCCSSGKUIKYAJD-UHFFFAOYSA-N    		 [Rb+] RUBIDIUM ION
    453 RBF
    CHEMBL1534
    DB00140
    ZINC000002036848    		 2 C17 H20 N4 O6 InChI=1S/C17H20N4O6/c1-7-
    3-9-10(4-8(7)2)21(5-11(23
    )14(25)12(24)6-22)15-13(1
    8-9)16(26)20-17(27)19-15/
    h3-4,11-12,14,22-25H,5-6H
    2,1-2H3,(H,20,26,27)/t11-
    ,12+,14-/m0/s1;
    AUNGANRZJHBGPY-SCRDCRAPSA-N    		 Cc1cc2N=C3C(=O)NC(=O)N=C3N(C[CH](O)[CH](
    O)[CH](O)CO)c2cc1C; Cc1cc2c(cc1C)N(C3=NC
    (=O)NC(=O)C3=N2)CC(C(C(CO)O)O)O; Cc1cc2c
    (cc1C)N(C3=NC(=O)NC(=O)C3=N2)C[C@@H]([C@
    @H]([C@@H](CO)O)O)O; Cc1cc2N=C3C(=O)NC(=
    O)N=C3N(C[C@H](O)[C@H](O)[C@H](O)CO)c2cc
    1C; N=2C(=O)NC(=O)C3=Nc1cc(C)c(C)cc1N(C=
    23)CC(O)C(O)C(O)CO    		 RIBOFLAVIN;
    RIBOFLAVINE;
    VITAMIN B2
    454 RCG
    CHEMBL438139
    DB15495
    ZINC000005664046    		 1 C29 H31 N O7 InChI=1S/C29H31NO7/c1-30(
    2)27(32)23-24(17-9-7-6-8-
    10-17)29(18-11-13-19(34-3
    )14-12-18)28(33,26(23)31)
    25-21(36-5)15-20(35-4)16-
    22(25)37-29/h6-16,23-24,2
    6,31,33H,1-5H3/t23-,24-,2
    6-,28+,29+/m1/s1;
    DAPAQENNNINUPW-IDAMAFBJSA-N    		 CN(C)C(=O)C1C(C2(C(C1O)(c3c(cc(cc3OC)OC)
    O2)O)c4ccc(cc4)OC)c5ccccc5; CN(C)C(=O)[C
    @@H]1[C@H]([C@]2([C@@]([C@@H]1O)(c3c(cc(
    cc3OC)OC)O2)O)c4ccc(cc4)OC)c5ccccc5; COc
    1ccc(cc1)[C]23Oc4cc(OC)cc(OC)c4[C]2(O)[C
    H](O)[CH]([CH]3c5ccccc5)C(=O)N(C)C; COc1
    ccc(cc1)[C@@]23Oc4cc(OC)cc(OC)c4[C@]2(O)
    [C@H](O)[C@@H]([C@H]3c5ccccc5)C(=O)N(C)C    		 (1R,2R,3S,3aR,8bS)-6,8-dimethoxy-3a-(4-methoxyphenyl)-N,N-dimethyl-1,8b-bis(oxidanyl)-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-2-carboxamide;
    Rocaglamide;
    Rocaglamide A
    455 RD8
    CHEMBL455461
    DB12339
    ZINC000040379938    		 4 C22 H23 F N6 O3 InChI=1S/C22H23FN6O3/c1-1
    4(30)25-12-19-13-29(22(31
    )32-19)18-6-7-20(21(23)8-
    18)16-4-2-15(3-5-16)9-24-
    10-17-11-26-28-27-17/h2-8
    ,11,19,24H,9-10,12-13H2,1
    H3,(H,25,30)(H,26,27,28)/
    t19-/m0/s1;
    BTTNOGHPGJANSW-IBGZPJMESA-N    		 CC(=O)NC[CH]1CN(C(=O)O1)c2ccc(c(F)c2)c3c
    cc(CNCc4c[nH]nn4)cc3; CC(=O)NC[C@H]1CN(C
    (=O)O1)c2ccc(c(c2)F)c3ccc(cc3)CNCc4c[nH]
    nn4; CC(=O)NC[C@H]1CN(C(=O)O1)c2ccc(c(F)
    c2)c3ccc(CNCc4c[nH]nn4)cc3; CC(=O)NCC1CN
    (C(=O)O1)c2ccc(c(c2)F)c3ccc(cc3)CNCc4c[n
    H]nn4; c3(F)c(c1ccc(cc1)CNCc2cnnn2)ccc(c
    3)N4CC(OC4=O)CNC(C)=O    		 Radezolid;
    RX-1741
    456 RIB
    CHEMBL606078
    ZINC000003860714    		 1 C5 H10 O5 InChI=1S/C5H10O5/c6-1-2-3
    (7)4(8)5(9)10-2/h2-9H,1H2
    /t2-,3-,4-,5+/m1/s1;
    HMFHBZSHGGEWLO-AIHAYLRMSA-N    		 C(C1C(C(C(O1)O)O)O)O; OC[CH]1O[CH](O)[CH
    ](O)[CH]1O; OC[C@H]1O[C@H](O)[C@H](O)[C@
    @H]1O; C([C@@H]1[C@H]([C@H]([C@H](O1)O)O
    )O)O; OC1C(OC(O)C1O)CO    		 alpha-D-ribofuranose;
    alpha-D-ribose;
    D-ribose;
    ribose
    457 RIO
    CHEMBL221572
    DB03615
    ZINC000053255716    		 26 C17 H34 N4 O10 InChI=1S/C17H34N4O10/c18-
    2-6-10(24)12(26)8(21)16(2
    8-6)30-14-5(20)1-4(19)9(2
    3)15(14)31-17-13(27)11(25
    )7(3-22)29-17/h4-17,22-27
    H,1-3,18-21H2/t4-,5+,6-,7
    -,8-,9+,10-,11-,12-,13-,1
    4-,15-,16-,17+/m1/s1;
    NSKGQURZWSPSBC-VVPCINPTSA-N    		 O(C2C(OC1OC(CN)C(O)C(O)C1N)C(N)CC(N)C2O)
    C3OC(C(O)C3O)CO; C1C(C(C(C(C1N)OC2C(C(C(
    C(O2)CN)O)O)N)OC3C(C(C(O3)CO)O)O)O)N; C1
    [C@H]([C@@H]([C@H]([C@@H]([C@H]1N)O[C@@H
    ]2[C@@H]([C@H]([C@@H]([C@H](O2)CN)O)O)N)
    O[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)O)N
    ; NC[CH]1O[CH](O[CH]2[CH](N)C[CH](N)[CH]
    (O)[CH]2O[CH]3O[CH](CO)[CH](O)[CH]3O)[CH
    ](N)[CH](O)[CH]1O; NC[C@H]1O[C@H](O[C@@H
    ]2[C@@H](N)C[C@@H](N)[C@H](O)[C@H]2O[C@@
    H]3O[C@H](CO)[C@@H](O)[C@H]3O)[C@H](N)[C
    @@H](O)[C@@H]1O    		 RIBOSTAMYCIN;
    5-AMINO-2-AMINOMETHYL-6-[4,6-DIAMINO-2-(3,4-DIHYDROXY-5-HYDROXYMETHYL-TETRAHYDRO-FURAN-2-YLOXY)-3-HYDROXY-CYCLOHEXYLOXY ]-TETRAHYDRO-PYRAN-3,4-DIOL;
    (1R,2R,3S,4R,6S)-4,6-diamino-3-hydroxy-2-(beta-D-ribofuranosyloxy)cyclohexyl 2,6-diamino-2,6-dideoxy-alpha-D-glucopyranoside
    458 ROS
    CHEMBL1235717
    ZINC000008577555    		 1 C23 H23 N2 O InChI=1S/C23H23N2O/c1-24(
    2)17-10-12-19-21(14-17)26
    -22-15-18(25(3)4)11-13-20
    (22)23(19)16-8-6-5-7-9-16
    /h5-15H,1-4H3/q+1;
    NGSXFKKYKWBNPO-UHFFFAOYSA-N    		 O2c1cc(ccc1C(=C3C2=CC(=[N+](/C)C)\C=C3)c
    4ccccc4)N(C)C; CN(C)c1ccc2c(c1)OC3=CC(=[
    N+](C)C)C=CC3=C2c4ccccc4; CN(C)c1ccc2c(O
    C3=CC(C=CC3=C2c4ccccc4)=[N+](C)C)c1    		 N,N'-TETRAMETHYL-ROSAMINE;
    (6-DIMETHYLAMINO-9-PHENYL-XANTHEN-3-YLIDENE)-DIMETHYL-AMMONIUM
    459 ROX
    CHEMBL1214185
    ZINC000096006016    		 1 C41 H76 N2 O15 InChI=1S/C41H76N2O15/c1-1
    5-29-41(10,49)34(45)24(4)
    31(42-53-21-52-17-16-50-1
    3)22(2)19-39(8,48)36(58-3
    8-32(44)28(43(11)12)18-23
    (3)54-38)25(5)33(26(6)37(
    47)56-29)57-30-20-40(9,51
    -14)35(46)27(7)55-30/h22-
    30,32-36,38,44-46,48-49H,
    15-21H2,1-14H3/b42-31+/t2
    2-,23-,24+,25+,26-,27+,28
    +,29-,30+,32-,33+,34-,35+
    ,36-,38+,39-,40-,41-/m1/s
    1;
    RXZBMPWDPOLZGW-XMRMVWPWSA-N    		 CC[CH]1OC(=O)[CH](C)[CH](O[CH]2C[C](C)(O
    C)[CH](O)[CH](C)O2)[CH](C)[CH](O[CH]3O[C
    H](C)C[CH]([CH]3O)N(C)C)[C](C)(O)C[CH](C
    )C(=NOCOCCOC)[CH](C)[CH](O)[C]1(C)O; CCC
    1C(C(C(C(=NOCOCCOC)C(CC(C(C(C(C(C(=O)O1)
    C)OC2CC(C(C(O2)C)O)(C)OC)C)OC3C(C(CC(O3)
    C)N(C)C)O)(C)O)C)C)O)(C)O; CC[C@@H]1[C@@
    ]([C@@H]([C@H](/C(=N/OCOCCOC)/[C@@H](C[C
    @@]([C@@H]([C@H]([C@@H]([C@H](C(=O)O1)C)
    O[C@H]2C[C@@]([C@H]([C@@H](O2)C)O)(C)OC)
    C)O[C@H]3[C@@H]([C@H](C[C@H](O3)C)N(C)C)
    O)(C)O)C)C)O)(C)O; CC[C@H]1OC(=O)[C@H](C
    )[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@
    H](C)O2)[C@H](C)[C@@H](O[C@@H]3O[C@H](C)
    C[C@@H]([C@H]3O)N(C)C)[C@](C)(O)C[C@@H](
    C)C(=N\OCOCCOC)/[C@H](C)[C@@H](O)[C@]1(C
    )O; O=C3OC(CC)C(O)(C)C(O)C(\C(=N\OCOCCOC
    )C(C)CC(O)(C)C(OC1OC(C)CC(N(C)C)C1O)C(C(
    OC2OC(C(O)C(OC)(C2)C)C)C3C)C)C    		 ROXITHROMYCIN
    460 RPO
    ZINC000098209374    		 1 C30 H51 N5 O14 InChI=1S/C30H51N5O14/c31-
    7-14-20(39)21(40)17(34)28
    (44-14)48-26-16(9-37)46-3
    0(23(26)42)49-27-19(38)12
    (32)6-13(33)24(27)47-29-1
    8(35)22(41)25(15(8-36)45-
    29)43-10-11-4-2-1-3-5-11/
    h1-5,12-30,36-42H,6-10,31
    -35H2/t12-,13+,14+,15-,16
    -,17-,18-,19+,20-,21-,22-
    ,23-,24-,25-,26-,27-,28-,
    29-,30+/m1/s1;
    DRHDMQJFWDZMND-JCNXQQRHSA-N    		 NC[C@@H]1O[C@H](O[C@@H]2[C@@H](CO)O[C@@H
    ](O[C@@H]3[C@@H](O)[C@H](N)C[C@H](N)[C@H
    ]3O[C@H]4O[C@H](CO)[C@@H](OCc5ccccc5)[C@
    H](O)[C@H]4N)[C@@H]2O)[C@H](N)[C@@H](O)[
    C@@H]1O; NC[CH]1O[CH](O[CH]2[CH](CO)O[CH
    ](O[CH]3[CH](O)[CH](N)C[CH](N)[CH]3O[CH]
    4O[CH](CO)[CH](OCc5ccccc5)[CH](O)[CH]4N)
    [CH]2O)[CH](N)[CH](O)[CH]1O; O(C3C(OC2OC
    (CO)C(OCc1ccccc1)C(O)C2N)C(N)CC(N)C3O)C5
    OC(C(OC4OC(CN)C(O)C(O)C4N)C5O)CO; c1ccc(
    cc1)COC2C(OC(C(C2O)N)OC3C(CC(C(C3OC4C(C(
    C(O4)CO)OC5C(C(C(C(O5)CN)O)O)N)O)O)N)N)C
    O; c1ccc(cc1)CO[C@@H]2[C@H](O[C@@H]([C@@
    H]([C@H]2O)N)O[C@@H]3[C@H](C[C@H]([C@@H]
    ([C@H]3O[C@H]4[C@@H]([C@@H]([C@H](O4)CO)
    O[C@@H]5[C@@H]([C@H]([C@@H]([C@@H](O5)CN
    )O)O)N)O)O)N)N)CO    		 (1R,2R,3S,4R,6S)-4,6-diamino-2-{[3-O-(2,6-diamino-2,6-dideoxy-beta-L-idopyranosyl)-beta-D-ribofuranosyl]oxy}-3-hydroxycyclohexyl 2-amino-4-O-benzyl-2-deoxy-alpha-D-glucopyranoside
    461 RS3
    ZINC000035653106    		 2 C18 H23 N5 O6 InChI=1S/C18H23N5O6/c1-8-
    4-9-11(5-10(8)22(2)3)23(6
    -12(25)15(27)13(26)7-24)1
    6-14(19-9)17(28)21-18(29)
    20-16/h4-5,12-13,15,24-27
    H,6-7H2,1-3H3,(H,21,28,29
    )/t12-,13+,15-/m0/s1;
    IGQLDUYTWDABFK-GUTXKFCHSA-N    		 O=C2N=C1N(c3cc(N(C)C)c(cc3N=C1C(=O)N2)C)
    CC(O)C(O)C(O)CO; CN(C)c1cc2N(C[CH](O)[CH
    ](O)[CH](O)CO)C3=NC(=O)NC(=O)C3=Nc2cc1C;
    Cc1cc2c(cc1N(C)C)N(C3=NC(=O)NC(=O)C3=N2
    )CC(C(C(CO)O)O)O; CN(C)c1cc2N(C[C@H](O)[
    C@H](O)[C@H](O)CO)C3=NC(=O)NC(=O)C3=Nc2c
    c1C; Cc1cc2c(cc1N(C)C)N(C3=NC(=O)NC(=O)C
    3=N2)C[C@@H]([C@@H]([C@@H](CO)O)O)O    		 1-deoxy-1-[8-(dimethylamino)-7-methyl-2,4-dioxo-3,4-dihydrobenzo[g]pteridin-10(2H)-yl]-D-ribitol;
    Roseoflavin
    462 RU6
    ZINC000263620720    		 1 C51 H81 N5 O13 InChI=1S/C51H81N5O13/c1-1
    5-38-51(10)43(56(48(61)69
    -51)22-17-16-21-55-27-36(
    53-28-55)35-19-18-20-52-2
    6-35)31(4)40(57)29(2)24-5
    0(9,63-14)45(68-47-41(58)
    37(54(11)12)23-30(3)64-47
    )32(5)42(33(6)46(60)66-38
    )67-39-25-49(8,62-13)44(5
    9)34(7)65-39/h18-20,26-34
    ,37-39,41-45,47,58-59H,15
    -17,21-25H2,1-14H3/t29-,3
    0-,31+,32+,33-,34+,37+,38
    -,39+,41-,42+,43-,44+,45-
    ,47+,49-,50-,51-/m1/s1;
    LSUFMKOMGWIEMZ-IBNZHXLDSA-N    		 O=C6OC(CC)C3(OC(=O)N(CCCCn1cc(nc1)c2cccn
    c2)C3C(C(=O)C(C)CC(OC)(C)C(OC4OC(C)CC(N(
    C)C)C4O)C(C(OC5OC(C(O)C(OC)(C5)C)C)C6C)C
    )C)C; CC[C@@H]1[C@@]2([C@@H]([C@H](C(=O)
    [C@@H](C[C@@]([C@@H]([C@H]([C@@H]([C@H](
    C(=O)O1)C)O[C@H]3C[C@@]([C@H]([C@@H](O3)
    C)O)(C)OC)C)O[C@H]4[C@@H]([C@H](C[C@H](O
    4)C)N(C)C)O)(C)OC)C)C)N(C(=O)O2)CCCCn5cc
    (nc5)c6cccnc6)C; CC[C@H]1OC(=O)[C@H](C)[
    C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H]
    (C)O2)[C@H](C)[C@@H](O[C@@H]3O[C@H](C)C[
    C@@H]([C@H]3O)N(C)C)[C@@](C)(C[C@@H](C)C
    (=O)[C@H](C)[C@H]4N(CCCCn5cnc(c5)c6cccnc
    6)C(=O)O[C@]14C)OC; CC[CH]1OC(=O)[CH](C)
    [CH](O[CH]2C[C](C)(OC)[CH](O)[CH](C)O2)[
    CH](C)[CH](O[CH]3O[CH](C)C[CH]([CH]3O)N(
    C)C)[C](C)(C[CH](C)C(=O)[CH](C)[CH]4N(CC
    CCn5cnc(c5)c6cccnc6)C(=O)O[C]14C)OC; CCC
    1C2(C(C(C(=O)C(CC(C(C(C(C(C(=O)O1)C)OC3C
    C(C(C(O3)C)O)(C)OC)C)OC4C(C(CC(O4)C)N(C)
    C)O)(C)OC)C)C)N(C(=O)O2)CCCCn5cc(nc5)c6c
    ccnc6)C    		 (3AS,4R,7R,8S,9S,10R,11R,13R,15R,15AR)-4-ETHYL-11-METHOXY-3A,7,9,11,13,15-HEXAMETHYL-2,6,14-TRIOXO-1-[4-(4-PYRIDIN-3-YL-1H-IMIDAZOL-1-YL)BUTYL]-10-{[3,4,6-TRIDEOXY-3-(DIMETHYLAMINO)-BETA-D-XYLO-HEXOPYRANOSYL]OXY}TETRADECAHYDRO-2H-OXACYCLOTETRADECINO[4,3-D][1,3]OXAZOL-8-YL 2,6-DIDEOXY-3-C-METHYL-3-O-METHYL-ALPHA-L-RIBO-HEXOPYRANOSIDE;
    (1R,2R,4R,6R,7R,8S,9S,10R,13R,14S)-7-[(2S,3R,4S,6R)-4-DIMETHYLAMINO-3-HYDROXY-6-METHYL-OXAN-2-YL]OXY-13-ETHYL-9-[(2R,4R,5S,6S)-5-HYDROXY-4-METHOXY-4,6-DIMETHYL-OXAN-2-YL]OXY-6-METHOXY-2,4,6,8,10,14-HEXAMETHYL-17-[4-(4-PYRIDIN-3-YLIMIDAZOL-1-YL)BUTYL]-12,15-DIOXA-17-AZABICYCLO[12.3.0]HEPTADECANE-3,11,16-TRIONE
    463 S81
    ZINC000584905668    		 2 C12 H25 F N4 O5 InChI=1S/C12H25FN4O5/c13-
    6-5(2-14)21-12(7(17)9(6)1
    9)22-11-4(16)1-3(15)8(18)
    10(11)20/h3-12,18-20H,1-2
    ,14-17H2/t3-,4+,5-,6-,7-,
    8+,9+,10-,11-,12-/m1/s1;
    CRXNRBKQEXVRGM-ITWNYXCASA-N    		 NC[CH]1O[CH](O[CH]2[CH](N)C[CH](N)[CH](O
    )[CH]2O)[CH](N)[CH](O)[CH]1F; C1C(C(C(C(
    C1N)OC2C(C(C(C(O2)CN)F)O)N)O)O)N; C1[C@H
    ]([C@@H]([C@H]([C@@H]([C@H]1N)O[C@@H]2[C
    @@H]([C@H]([C@@H]([C@H](O2)CN)F)O)N)O)O)
    N; NC[C@H]1O[C@H](O[C@@H]2[C@@H](N)C[C@@
    H](N)[C@H](O)[C@H]2O)[C@H](N)[C@@H](O)[C
    @@H]1F; C1(C(C(O)C(F)C(CN)O1)N)OC2C(C(O)
    C(N)CC2N)O    		 (1R,2R,3S,4R,6S)-4,6-diamino-2,3-dihydroxycyclohexyl 2,6-diamino-2,4,6-trideoxy-4-fluoro-alpha-D-glucopyranoside;
    (1R,2R,3S,4R,6S)-4,6-diamino-2,3-dihydroxycyclohexyl 2,6-diamino-2,4,6-trideoxy-4-fluoro-alpha-D-glucoside;
    (1R,2R,3S,4R,6S)-4,6-diamino-2,3-dihydroxycyclohexyl 2,6-diamino-2,4,6-trideoxy-4-fluoro-D-glucoside;
    (1R,2R,3S,4R,6S)-4,6-diamino-2,3-dihydroxycyclohexyl 2,6-diamino-2,4,6-trideoxy-4-fluoro-glucoside
    464 SAH
    CHEMBL418052
    DB01752
    ZINC000004228232    		 25 C14 H20 N6 O5 S InChI=1S/C14H20N6O5S/c15-
    6(14(23)24)1-2-26-3-7-9(2
    1)10(22)13(25-7)20-5-19-8
    -11(16)17-4-18-12(8)20/h4
    -7,9-10,13,21-22H,1-3,15H
    2,(H,23,24)(H2,16,17,18)/
    t6-,7+,9+,10+,13+/m0/s1;
    ZJUKTBDSGOFHSH-WFMPWKQPSA-N    		 N[CH](CCSC[CH]1O[CH]([CH](O)[CH]1O)n2cnc
    3c(N)ncnc23)C(O)=O; c1nc(c2c(n1)n(cn2)C3
    C(C(C(O3)CSCCC(C(=O)O)N)O)O)N; N[C@@H](C
    CSC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c
    (N)ncnc23)C(O)=O; O=C(O)C(N)CCSCC3OC(n2c
    nc1c(ncnc12)N)C(O)C3O; c1nc(c2c(n1)n(cn2
    )[C@H]3[C@@H]([C@@H]([C@H](O3)CSCC[C@@H]
    (C(=O)O)N)O)O)N    		 S-ADENOSYL-L-HOMOCYSTEINE
    465 SAM
    CHEMBL1235831    		 56 C15 H22 N6 O5 S InChI=1S/C15H22N6O5S/c1-2
    7(3-2-7(16)15(24)25)4-8-1
    0(22)11(23)14(26-8)21-6-2
    0-9-12(17)18-5-19-13(9)21
    /h5-8,10-11,14,22-23H,2-4
    ,16H2,1H3,(H2-,17,18,19,2
    4,25)/t7-,8+,10+,11+,14+,
    27-/m0/s1;
    MEFKEPWMEQBLKI-FCKMPRQPSA-N    		 C[S@@+](CC[C@H](N)C([O-])=O)C[C@H]1O[C@H
    ]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23; C[S
    +](CCC(C(=O)[O-])N)CC1C(C(C(O1)n2cnc3c2n
    cnc3N)O)O; C[S+](CC[CH](N)C([O-])=O)C[CH
    ]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)ncnc23;
    C[S@@+](CC[C@@H](C(=O)[O-])N)C[C@@H]1[C@
    H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)O; [
    O-]C(=O)C(N)CC[S+](C)CC3OC(n2cnc1c(ncnc1
    2)N)C(O)C3O    		 S-ADENOSYLMETHIONINE
    466 SCM
    CHEMBL1167
    DB00919
    ZINC000053006806    		 18 C14 H24 N2 O7 InChI=1S/C14H24N2O7/c1-5-
    4-6(17)14(20)13(21-5)22-1
    2-10(19)7(15-2)9(18)8(16-
    3)11(12)23-14/h5,7-13,15-
    16,18-20H,4H2,1-3H3/t5-,7
    -,8+,9+,10+,11-,12-,13+,1
    4+/m1/s1;
    UNFWWIHTNXNPBV-WXKVUWSESA-N    		 CN[C@@H]1[C@H](O)[C@H](NC)[C@H]2O[C@]3(O
    )[C@@H](O[C@H](C)CC3=O)O[C@@H]2[C@H]1O;
    CC1CC(=O)C2(C(O1)OC3C(C(C(C(C3O2)NC)O)NC
    )O)O; C[C@@H]1CC(=O)[C@]2([C@@H](O1)O[C@
    @H]3[C@H]([C@@H]([C@@H]([C@@H]([C@H]3O2)
    NC)O)NC)O)O; CN[CH]1[CH](O)[CH](NC)[CH]2
    O[C]3(O)[CH](O[CH](C)CC3=O)O[CH]2[CH]1O;
    O=C1C2(OC3C(NC)C(O)C(NC)C(O)C3OC2OC(C1)
    C)O    		 SPECTINOMYCIN;
    ACTINOSPECTACIN;
    ESPECTINOMICINA;
    CHX-3101
    467 SE4 5 O4 Se InChI=1S/H2O4Se/c1-5(2,3)
    4/h(H2,1,2,3,4)/p-2;
    QYHFIVBSNOWOCQ-UHFFFAOYSA-L    		 [O-][Se]([O-])(=O)=O; [O-][Se](=O)(=O)[O
    -]    		 SELENATE ION
    468 SFG
    CHEMBL1214186
    DB01910
    ZINC000004217451    		 1 C15 H23 N7 O5 InChI=1S/C15H23N7O5/c16-6
    (1-2-7(17)15(25)26)3-8-10
    (23)11(24)14(27-8)22-5-21
    -9-12(18)19-4-20-13(9)22/
    h4-8,10-11,14,23-24H,1-3,
    16-17H2,(H,25,26)(H2,18,1
    9,20)/t6-,7-,8+,10+,11+,1
    4+/m0/s1;
    LMXOHSDXUQEUSF-YECHIGJVSA-N    		 c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C
    @H](O3)C[C@H](CC[C@@H](C(=O)O)N)N)O)O)N;
    c1nc(c2c(n1)n(cn2)C3C(C(C(O3)CC(CCC(C(=
    O)O)N)N)O)O)N; N[CH](CC[CH](N)C(O)=O)C[C
    H]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)ncnc23;
    N[C@@H](CC[C@H](N)C(O)=O)C[C@H]1O[C@H](
    [C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23; O=C(O
    )C(N)CCC(N)CC3OC(n2cnc1c(ncnc12)N)C(O)C3
    O    		 SINEFUNGIN;
    ADENOSYL-ORNITHINE
    469 SIN
    CHEMBL576
    DB00139
    ZINC000000895030    		 2 C4 H6 O4 InChI=1S/C4H6O4/c5-3(6)1-
    2-4(7)8/h1-2H2,(H,5,6)(H,
    7,8);
    KDYFGRWQOYBRFD-UHFFFAOYSA-N    		 OC(=O)CCC(O)=O; C(CC(=O)O)C(=O)O; O=C(O)
    CCC(=O)O    		 SUCCINIC ACID
    470 SIS
    CHEMBL221886
    DB12604
    ZINC000056870809    		 13 C19 H37 N5 O7 InChI=1S/C19H37N5O7/c1-19
    (27)7-28-18(13(26)16(19)2
    4-2)31-15-11(23)5-10(22)1
    4(12(15)25)30-17-9(21)4-3
    -8(6-20)29-17/h3,9-18,24-
    27H,4-7,20-23H2,1-2H3/t9-
    ,10+,11-,12+,13-,14-,15+,
    16-,17-,18-,19+/m1/s1;
    URWAJWIAIPFPJE-YFMIWBNJSA-N    		 C[C@@]1(CO[C@@H]([C@@H]([C@H]1NC)O)O[C@H
    ]2[C@@H](C[C@@H]([C@H]([C@@H]2O)O[C@@H]3
    [C@@H](CC=C(O3)CN)N)N)N)O; CC1(COC(C(C1N
    C)O)OC2C(CC(C(C2O)OC3C(CC=C(O3)CN)N)N)N)
    O; CN[C@@H]1[C@@H](O)[C@H](OC[C@]1(C)O)O
    [C@H]2[C@H](N)C[C@H](N)[C@@H](O[C@H]3OC(
    =CC[C@H]3N)CN)[C@@H]2O; O(C2C(O)C(OC1OC(
    =CCC1N)CN)C(N)CC2N)C3OCC(O)(C(NC)C3O)C;
    CN[CH]1[CH](O)[CH](OC[C]1(C)O)O[CH]2[CH]
    (N)C[CH](N)[CH](O[CH]3OC(=CC[CH]3N)CN)[C
    H]2O    		 (1S,2S,3R,4S,6R)-4,6-diamino-3-{[(2S,3R)-3-amino-6-(aminomethyl)-3,4-dihydro-2H-pyran-2-yl]oxy}-2-hydroxycyclohexyl 3-deoxy-4-C-methyl-3-(methylamino)-beta-L-arabinopyranoside;
    Sisomicin
    471 SJE 2 C58 H96 N4 O24 S InChI=1S/C58H96N4O24S/c1-
    28(2)23-41(63)82-47-33(7)
    46(30(4)27-78-55-50(76-15
    )49(75-14)43(64)36(10)81-
    55)84-53(68)35(9)48(83-42
    -26-57(12,70)52(67)37(11)
    80-42)32(6)45(85-54-44(65
    )38(61-77-16)24-31(5)79-5
    4)29(3)25-58(13,51(66)34(
    47)8)86-56(69)59-21-22-60
    -87(73,74)40-20-18-17-19-
    39(40)62(71)72/h17-20,28-
    38,42-50,52,54-55,60-61,6
    4-65,67,70H,21-27H2,1-16H
    3,(H,59,69)/t29-,30-,31+,
    32+,33-,34+,35+,36+,37-,3
    8+,42-,43+,44+,45-,46+,47
    +,48-,49+,50+,52-,54-,55+
    ,57+,58-/m0/s1;
    CJEOVNNONSMRPA-HVUKKSFYSA-N    		 CON[C@@H]1C[C@@H](C)O[C@@H](O[C@H]2[C@@H
    ](C)C[C@](C)(OC(=O)NCCN[S](=O)(=O)c3cccc
    c3[N](=O)=O)C(=O)[C@H](C)[C@H](OC(=O)CC(
    C)C)[C@@H](C)[C@H](OC(=O)[C@H](C)[C@@H](
    O[C@H]4C[C@@](C)(O)[C@@H](O)[C@H](C)O4)[
    C@@H]2C)[C@@H](C)CO[C@@H]5O[C@H](C)[C@@H
    ](O)[C@@H](OC)[C@H]5OC)[C@@H]1O; CC1CC(C
    (C(O1)OC2C(CC(C(=O)C(C(C(C(OC(=O)C(C(C2C
    )OC3CC(C(C(O3)C)O)(C)O)C)C(C)COC4C(C(C(C
    (O4)C)O)OC)OC)C)OC(=O)CC(C)C)C)(C)OC(=O)
    NCCNS(=O)(=O)c5ccccc5N(=O)=O)C)O)NOC; C[
    C@@H]1C[C@H]([C@H]([C@@H](O1)O[C@H]2[C@H
    ](C[C@](C(=O)[C@@H]([C@@H]([C@H]([C@H](O
    C(=O)[C@@H]([C@H]([C@@H]2C)O[C@H]3C[C@@]
    ([C@H]([C@@H](O3)C)O)(C)O)C)[C@@H](C)CO[
    C@H]4[C@@H]([C@@H]([C@@H]([C@H](O4)C)O)O
    C)OC)C)OC(=O)CC(C)C)C)(C)OC(=O)NCCNS(=O)
    (=O)c5ccccc5N(=O)=O)C)O)NOC; CON[CH]1C[C
    H](C)O[CH](O[CH]2[CH](C)C[C](C)(OC(=O)NC
    CN[S](=O)(=O)c3ccccc3[N](=O)=O)C(=O)[CH]
    (C)[CH](OC(=O)CC(C)C)[CH](C)[CH](OC(=O)[
    CH](C)[CH](O[CH]4C[C](C)(O)[CH](O)[CH](C
    )O4)[CH]2C)[CH](C)CO[CH]5O[CH](C)[CH](O)
    [CH](OC)[CH]5OC)[CH]1O    		 (2R,3S,4R,5R,7S,9S,10S,11R,12S,13R)-12-(((2R,4R,5S,6S)-4,5-dihydroxy-4,6-dimethyltetrahydro-2H-pyran-2-yl)oxy)-2-((S)-1-(((2R,3R,4R,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyltetrahydro-2H-pyran-2-yl)oxy)propan-2-yl)-10-(((2S,3R,4R,6R)-3-hydroxy-4-(methoxyamino)-6-methyltetrahydro-2H-pyran-2-yl)oxy)-3,5,7,9,11,13-hexamethyl-7-(((2-((2-nitrophenyl)sulfonamido)ethyl)carbamoyl)oxy)-6,14-dioxooxacyclotetradecan-4-yl 3-methylbutanoate;
    [(2~{R},3~{S},4~{R},5~{R},7~{S},9~{S},10~{S},11~{R},12~{S},13~{R})-2-[(2~{S})-1-[(2~{R},3~{R},4~{R},5~{R},6~{R})-3,4-dimethoxy-6-methyl-5-oxidanyl-oxan-2-yl]oxypropan-2-yl]-12-[(2~{R},4~{R},5~{S},6~{S})-4,6-dimethyl-4,5-bis(oxidanyl)oxan-2-yl]oxy-10-[(2~{S},3~{R},4~{R},6~{R})-4-(methoxyamino)-6-methyl-3-oxidanyl-oxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-7-[2-[(2-nitrophenyl)sulfonylamino]ethylcarbamoyloxy]-6,14-bis(oxidanylidene)-1-oxacyclotetradec-4-yl] 3-methylbutanoate
    472 SJH 2 C56 H93 N5 O22 InChI=1S/C56H93N5O22/c1-2
    6(2)20-39(62)79-45-31(7)4
    4(28(4)25-75-53-48(73-16)
    47(72-15)41(63)34(10)78-5
    3)81-51(67)33(9)46(80-40-
    23-55(13,69)50(66)35(11)7
    7-40)30(6)43(82-52-42(64)
    37(59-74-17)21-29(5)76-52
    )27(3)22-56(14,49(65)32(4
    5)8)83-54(68)57-18-19-60-
    36(12)58-24-38(60)61(70)7
    1/h24,26-35,40-48,50,52-5
    3,63-64,66,69H,18-23,25H2
    ,1-17H3,(H,57,68)/b59-37+
    /t27-,28-,29+,30+,31-,32+
    ,33+,34+,35-,40-,41+,42+,
    43-,44+,45+,46-,47+,48+,5
    0-,52-,53+,55+,56-/m0/s1;
    WIXZUCMALGKNIO-BQELURNMSA-N    		 CON=C1C[CH](C)O[CH](O[CH]2[CH](C)C[C](C)
    (OC(=O)NCCn3c(C)ncc3[N+]([O-])=O)C(=O)[C
    H](C)[CH](OC(=O)CC(C)C)[CH](C)[CH](OC(=O
    )[CH](C)[CH](O[CH]4C[C](C)(O)[CH](O)[CH]
    (C)O4)[CH]2C)[CH](C)CO[CH]5O[CH](C)[CH](
    O)[CH](OC)[CH]5OC)[CH]1O; Cc1ncc(n1CCNC(
    =O)O[C@]2(C[C@@H]([C@@H]([C@H]([C@@H]([C
    @H](C(=O)O[C@@H]([C@@H]([C@H]([C@H](C2=O
    )C)OC(=O)CC(C)C)C)[C@@H](C)CO[C@H]3[C@@H
    ]([C@@H]([C@@H]([C@H](O3)C)O)OC)OC)C)O[C
    @H]4C[C@@]([C@H]([C@@H](O4)C)O)(C)O)C)O[
    C@H]5[C@@H](/C(=N/OC)/C[C@H](O5)C)O)C)C)
    [N+](=O)[O-]; CO\N=C1/C[C@@H](C)O[C@@H](
    O[C@H]2[C@@H](C)C[C@](C)(OC(=O)NCCn3c(C)
    ncc3[N+]([O-])=O)C(=O)[C@H](C)[C@H](OC(=
    O)CC(C)C)[C@@H](C)[C@H](OC(=O)[C@H](C)[C
    @@H](O[C@H]4C[C@@](C)(O)[C@@H](O)[C@H](C
    )O4)[C@@H]2C)[C@@H](C)CO[C@@H]5O[C@H](C)
    [C@@H](O)[C@@H](OC)[C@H]5OC)[C@@H]1O; Cc
    1ncc(n1CCNC(=O)OC2(CC(C(C(C(C(C(=O)OC(C(
    C(C(C2=O)C)OC(=O)CC(C)C)C)C(C)COC3C(C(C(
    C(O3)C)O)OC)OC)C)OC4CC(C(C(O4)C)O)(C)O)C
    )OC5C(C(=NOC)CC(O5)C)O)C)C)[N+](=O)[O-]    		 (2R,3S,4R,5R,7S,9S,10S,11R,12S,13R)-12-(((2R,4R,5S,6S)-4,5-dihydroxy-4,6-dimethyltetrahydro-2H-pyran-2-yl)oxy)-2-((S)-1-(((2R,3R,4R,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyltetrahydro-2H-pyran-2-yl)oxy)propan-2-yl)-10-(((2S,3R,6R,E)-3-hydroxy-4-(methoxyimino)-6-methyltetrahydro-2H-pyran-2-yl)oxy)-3,5,7,9,11,13-hexamethyl-7-(((2-(2-methyl-5-nitro-1H-imidazol-1-yl)ethyl)carbamoyl)oxy)-6,14-dioxooxacyclotetradecan-4-yl 3-methylbutanoate;
    [(2~{R},3~{S},4~{R},5~{R},7~{S},9~{S},10~{S},11~{R},12~{S},13~{R})-2-[(2~{S})-1-[(2~{R},3~{R},4~{R},5~{R},6~{R})-3,4-dimethoxy-6-methyl-5-oxidanyl-oxan-2-yl]oxypropan-2-yl]-12-[(2~{R},4~{R},5~{S},6~{S})-4,6-dimethyl-4,5-bis(oxidanyl)oxan-2-yl]oxy-10-[(2~{S},3~{R},4~{E},6~{R})-4-methoxyimino-6-methyl-3-oxidanyl-oxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-7-[2-(2-methyl-5-nitro-imidazol-1-yl)ethylcarbamoyloxy]-6,14-bis(oxidanylidene)-1-oxacyclotetradec-4-yl] 3-methylbutanoate
    473 SJP
    ZINC000263621241    		 4 C27 H52 F N7 O11 InChI=1S/C27H52FN7O11/c28
    -12(8-31)18(37)24(40)35-1
    6-5-15(34)21(44-25-13(32)
    3-1-10(6-29)41-25)23(19(1
    6)38)46-27-20(39)22(17(9-
    36)43-27)45-26-14(33)4-2-
    11(7-30)42-26/h10-23,25-2
    7,36-39H,1-9,29-34H2,(H,3
    5,40)/t10-,11+,12+,13+,14
    +,15-,16+,17+,18-,19-,20+
    ,21+,22+,23+,25+,26+,27-/
    m0/s1;
    XWTWBGQMVSXRIE-ZLDKHCKJSA-N    		 NC[CH](F)[CH](O)C(=O)N[CH]1C[CH](N)[CH](
    O[CH]2O[CH](CN)CC[CH]2N)[CH](O[CH]3O[CH]
    (CO)[CH](O[CH]4O[CH](CN)CC[CH]4N)[CH]3O)
    [CH]1O; FC(CN)C(O)C(=O)NC4C(O)C(OC2OC(C(
    OC1OC(CN)CCC1N)C2O)CO)C(OC3OC(CN)CCC3N)C
    (N)C4; C1CC(C(OC1CN)OC2C(CC(C(C2OC3C(C(C
    (O3)CO)OC4C(CCC(O4)CN)N)O)O)NC(=O)C(C(CN
    )F)O)N)N; NC[C@@H](F)[C@H](O)C(=O)N[C@@H
    ]1C[C@H](N)[C@@H](O[C@H]2O[C@H](CN)CC[C@
    H]2N)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O[C@
    H]4O[C@@H](CN)CC[C@H]4N)[C@H]3O)[C@H]1O;
    C1C[C@H]([C@H](O[C@@H]1CN)O[C@@H]2[C@H]
    (C[C@H]([C@@H]([C@H]2O[C@H]3[C@@H]([C@@H
    ]([C@H](O3)CO)O[C@@H]4[C@@H](CC[C@@H](O4
    )CN)N)O)O)NC(=O)[C@H]([C@@H](CN)F)O)N)N    		 (2R,3R)-4-amino-N-[(1R,2S,3R,4R,5S)-5-amino-4-[(2,6-diamino-2,3,4,6-tetradeoxy-alpha-D-erythro-hexopyranosyl)oxy]-3-{[3-O-(2,6-diamino-2,3,4,6-tetradeoxy-beta-L-threo-hexopyranosyl)-beta-D-ribofuranosyl]oxy}-2-hydroxycyclohexyl]-3-fluoro-2-hydroxybutanamide
    474 SLD
    ZINC000058661166    		 1 C25 H28 F N5 O6 InChI=1S/C25H28FN5O6/c1-1
    5-20(23(34)30-24(35)29-15
    )9-10-22(33)27-11-5-3-4-6
    -17-7-8-18(12-21(17)26)31
    -14-19(37-25(31)36)13-28-
    16(2)32/h4,6-9,12,19H,3,5
    ,10-11,13-14H2,1-2H3,(H,2
    7,33)(H,28,32)(H,30,34,35
    )/b6-4+,20-9-/t19-/m0/s1;
    UDBPSKMSYCUBIU-MTQXBESRSA-N    		 O=C(NCC3OC(=O)N(c2ccc(/C=C/CCCNC(=O)C/C=
    C1/C(=NC(=O)NC1=O)C)c(F)c2)C3)C; CC1=NC(
    =O)NC(=O)C1=CCC(=O)NCCCC=Cc2ccc(cc2F)N3C
    C(OC3=O)CNC(=O)C; CC(=O)NC[CH]1CN(C(=O)O
    1)c2ccc(C=CCCCNC(=O)CC=C3C(=NC(=O)NC3=O)
    C)c(F)c2; CC\1=NC(=O)NC(=O)/C1=C\CC(=O)N
    CCC\C=C\c2ccc(cc2F)N3C[C@@H](OC3=O)CNC(=
    O)C; CC(=O)NC[C@H]1CN(C(=O)O1)c2ccc(\C=C
    \CCCNC(=O)C\C=C/3C(=NC(=O)NC/3=O)C)c(F)c
    2    		 (3Z)-N-[(4E)-5-(4-{(5S)-5-[(acetylamino)methyl]-2-oxo-1,3-oxazolidin-3-yl}-2-fluorophenyl)pent-4-en-1-yl]-3-(4-methyl-2,6-dioxo-1,6-dihydropyrimidin-5(2H)-ylidene)propanamide
    475 SLZ
    CHEMBL397565
    ZINC000005828978    		 1 C5 H12 N2 O2 S InChI=1S/C5H12N2O2S/c6-1-
    2-10-3-4(7)5(8)9/h4H,1-3,
    6-7H2,(H,8,9)/t4-/m0/s1;
    GHSJKUNUIHUPDF-BYPYZUCNSA-N    		 O=C(O)C(N)CSCCN; C(CSCC(C(=O)O)N)N; C(CS
    C[C@@H](C(=O)O)N)N; NCCSC[C@H](N)C(O)=O;
    NCCSC[CH](N)C(O)=O    		 L-THIALYSINE
    476 SM 3 Sm InChI=1S/Sm/q+3;
    DOSGOCSVHPUUIA-UHFFFAOYSA-N    		 [Sm+3] SAMARIUM (III) ION
    477 SO4
    DB14546    		 78 O4 S InChI=1S/H2O4S/c1-5(2,3)4
    /h(H2,1,2,3,4)/p-2;
    QAOWNCQODCNURD-UHFFFAOYSA-L    		 [O-]S(=O)(=O)[O-]; [O-][S]([O-])(=O)=O;
    [O-]S([O-])(=O)=O    		 SULFATE ION
    478 SPD
    CHEMBL19612
    DB03566
    ZINC000001532612    		 734 C7 H19 N3 InChI=1S/C7H19N3/c8-4-1-2
    -6-10-7-3-5-9/h10H,1-9H2;
    ATHGHQPFGPMSJY-UHFFFAOYSA-N    		 C(CCNCCCN)CN; NCCCNCCCCN; NCCCCNCCCN SPERMIDINE;
    N-(2-AMINO-PROPYL)-1,4-DIAMINOBUTANE;
    PA(34)
    479 SPE
    CHEMBL91193
    ZINC000001656877    		 10 C9 H24 N4 InChI=1S/C9H24N4/c10-4-1-
    6-12-8-3-9-13-7-2-5-11/h1
    2-13H,1-11H2;
    ZAXCZCOUDLENMH-UHFFFAOYSA-N    		 C(CN)CNCCCNCCCN; NCCCNCCCNCCCN THERMINE
    480 SPK 3 C10 H30 N4 InChI=1S/C10H26N4/c11-5-3
    -9-13-7-1-2-8-14-10-4-6-1
    2/h13-14H,1-12H2/p+4;
    PFNFFQXMRSDOHW-UHFFFAOYSA-R    		 C(CC[NH2+]CCC[NH3+])C[NH2+]CCC[NH3+]; [N
    H3+]CCC[NH2+]CCCC[NH2+]CCC[NH3+]; C(CCC[
    NH2+]CCC[NH3+])[NH2+]CCC[NH3+]    		 SPERMINE (FULLY PROTONATED FORM)
    481 SPM
    CHEMBL23194
    DB00127
    ZINC000001532734    		 660 C10 H26 N4 InChI=1S/C10H26N4/c11-5-3
    -9-13-7-1-2-8-14-10-4-6-1
    2/h13-14H,1-12H2;
    PFNFFQXMRSDOHW-UHFFFAOYSA-N    		 NCCCNCCCCNCCCN; C(CCNCCCN)CNCCCN SPERMINE
    482 SPR
    CHEMBL453514
    DB06145
    ZINC000257373089    		 1 C43 H74 N2 O14 InChI=1S/C43H74N2O14/c1-2
    4-21-29(19-20-46)39(59-42
    -37(49)36(45(9)10)38(27(4
    )56-42)58-35-23-43(6,51)4
    1(50)28(5)55-35)40(52-11)
    31(47)22-33(48)53-25(2)15
    -13-12-14-16-32(24)57-34-
    18-17-30(44(7)8)26(3)54-3
    4/h12-14,16,20,24-32,34-4
    2,47,49-51H,15,17-19,21-2
    3H2,1-11H3/b13-12+,16-14+
    /t24-,25-,26-,27-,28+,29+
    ,30+,31-,32+,34+,35+,36-,
    37-,38-,39+,40+,41+,42+,4
    3-/m1/s1;
    ACTOXUHEUCPTEW-CEUOBAOPSA-N    		 CO[C@H]1[C@H](O)CC(=O)O[C@H](C)C/C=C/C=C
    /[C@H](O[C@H]2CC[C@@H]([C@@H](C)O2)N(C)C
    )[C@H](C)C[C@H](CC=O)[C@@H]1O[C@@H]3O[C@
    H](C)[C@@H](O[C@H]4C[C@@](C)(O)[C@@H](O)
    [C@H](C)O4)[C@@H]([C@H]3O)N(C)C; O=CCC4C
    (OC2OC(C(OC1OC(C)C(O)C(O)(C)C1)C(N(C)C)C
    2O)C)C(OC)C(O)CC(=O)OC(C)CC=CC=CC(OC3OC(
    C)C(N(C)C)CC3)C(C)C4; C[C@@H]1C\C=C\C=C\
    [C@@H]([C@@H](C[C@@H]([C@@H]([C@H]([C@@H
    ](CC(=O)O1)O)OC)O[C@H]2[C@@H]([C@H]([C@@
    H]([C@H](O2)C)O[C@H]3C[C@@]([C@H]([C@@H]
    (O3)C)O)(C)O)N(C)C)O)CC=O)C)O[C@H]4CC[C@
    @H]([C@H](O4)C)N(C)C; CC1CC=CC=CC(C(CC(C
    (C(C(CC(=O)O1)O)OC)OC2C(C(C(C(O2)C)OC3CC
    (C(C(O3)C)O)(C)O)N(C)C)O)CC=O)C)OC4CCC(C
    (O4)C)N(C)C; CO[CH]1[CH](O)CC(=O)O[CH](C
    )CC=CC=C[CH](O[CH]2CC[CH]([CH](C)O2)N(C)
    C)[CH](C)C[CH](CC=O)[CH]1O[CH]3O[CH](C)[
    CH](O[CH]4C[C](C)(O)[CH](O)[CH](C)O4)[CH
    ]([CH]3O)N(C)C    		 SPIRAMYCIN I
    483 SPS
    CHEMBL105720
    DB04222
    ZINC000004742520    		 11 C13 H19 N3 O5 S2 InChI=1S/C13H19N3O5S2/c1-
    8-10(12(19)16-13(20)14-8)
    3-4-11(18)15-9(5-17)6-23(
    21)7-22-2/h3-4,9,17H,5-7H
    2,1-2H3,(H,15,18)(H2,14,1
    6,19,20)/b4-3+/t9-,23+/m0
    /s1;
    XKLZIVIOZDNKEQ-CLQLPEFOSA-N    		 CSC[S](=O)C[CH](CO)NC(=O)C=CC1=C(C)NC(=O
    )NC1=O; O=C1NC(=C(\C=C\C(=O)NC(CS(=O)CSC
    )CO)C(=O)N1)C; CC1=C(C(=O)NC(=O)N1)/C=C/
    C(=O)N[C@@H](CO)C[S@@](=O)CSC; CSC[S@](=
    O)C[C@H](CO)NC(=O)/C=C/C1=C(C)NC(=O)NC1=
    O; CC1=C(C(=O)NC(=O)N1)C=CC(=O)NC(CO)CS(
    =O)CSC    		 SPARSOMYCIN
    484 SR 1263 Sr InChI=1S/Sr/q+2;
    PWYYWQHXAPXYMF-UHFFFAOYSA-N    		 [Sr++]; [Sr+2] STRONTIUM ION
    485 SRY
    CHEMBL372795
    DB01082
    ZINC000008214681    		 23 C21 H39 N7 O12 InChI=1S/C21H39N7O12/c1-5
    -21(36,4-30)16(40-17-9(26
    -2)13(34)10(31)6(3-29)38-
    17)18(37-5)39-15-8(28-20(
    24)25)11(32)7(27-19(22)23
    )12(33)14(15)35/h4-18,26,
    29,31-36H,3H2,1-2H3,(H4,2
    2,23,27)(H4,24,25,28)/t5-
    ,6-,7+,8-,9-,10-,11+,12-,
    13-,14+,15+,16-,17-,18-,2
    1+/m0/s1;
    UCSJYZPVAKXKNQ-HZYVHMACSA-N    		 CN[CH]1[CH](O)[CH](O)[CH](CO)O[CH]1O[CH]
    2[CH](O[CH](C)[C]2(O)C=O)O[CH]3[CH](O)[C
    H](O)[CH](NC(N)=N)[CH](O)[CH]3NC(N)=N; [
    H]/N=C(/N)\N[C@@H]1[C@H]([C@@H]([C@H]([C
    @@H]([C@H]1O)O)O[C@H]2[C@@H]([C@]([C@@H]
    (O2)C)(C=O)O)O[C@H]3[C@H]([C@@H]([C@H]([
    C@@H](O3)CO)O)O)NC)N/C(=N\[H])/N)O; CN[C
    @H]1[C@H](O)[C@@H](O)[C@H](CO)O[C@H]1O[C
    @H]2[C@@H](O[C@@H](C)[C@]2(O)C=O)O[C@H]3
    [C@H](O)[C@@H](O)[C@H](NC(N)=N)[C@@H](O)
    [C@@H]3NC(N)=N; CC1C(C(C(O1)OC2C(C(C(C(C
    2O)O)NC(=N)N)O)NC(=N)N)OC3C(C(C(C(O3)CO)
    O)O)NC)(C=O)O; O=CC3(O)C(OC1OC(C(O)C(O)C
    1NC)CO)C(OC2C(NC(=[N@H])N)C(O)C(NC(=[N@H
    ])N)C(O)C2O)OC3C    		 STREPTOMYCIN;
    STREPTOMYCIN A
    486 SS0
    ZINC000013675187    		 2 C18 H29 N5 O InChI=1S/C18H29N5O/c1-21(
    2)8-5-9-23-17-14-10-13(11
    -22(3)4)12-24-16(14)7-6-1
    5(17)20-18(23)19/h6-7,13H
    ,5,8-12H2,1-4H3,(H2,19,20
    )/t13-/m1/s1;
    HTUXJUVSTFSWOD-CYBMUJFWSA-N    		 CN(C)CCCn1c2c(ccc3c2C[C@@H](CO3)CN(C)C)n
    c1N; CN(C)CCCn1c(N)nc2ccc3OC[CH](CN(C)C)
    Cc3c12; n3c2ccc1OCC(Cc1c2n(c3N)CCCN(C)C)
    CN(C)C; CN(C)CCCn1c2c(ccc3c2CC(CO3)CN(C)
    C)nc1N; CN(C)CCCn1c(N)nc2ccc3OC[C@@H](CN
    (C)C)Cc3c12    		 (8R)-8-[(dimethylamino)methyl]-1-[3-(dimethylamino)propyl]-1,7,8,9-tetrahydrochromeno[5,6-d]imidazol-2-amine
    487 SSA
    CHEMBL1163070
    DB03869
    ZINC000013542770    		 1 C13 H19 N7 O8 S InChI=1S/C13H19N7O8S/c14-
    5(1-21)12(24)19-29(25,26)
    27-2-6-8(22)9(23)13(28-6)
    20-4-18-7-10(15)16-3-17-1
    1(7)20/h3-6,8-9,13,21-23H
    ,1-2,14H2,(H,19,24)(H2,15
    ,16,17)/t5-,6+,8+,9+,13+/
    m0/s1;
    HQXFJGONGJPTLZ-YTMOPEAISA-N    		 c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C
    @H](O3)COS(=O)(=O)NC(=O)[C@H](CO)N)O)O)N
    ; N[CH](CO)C(=O)N[S](=O)(=O)OC[CH]1O[CH]
    ([CH](O)[CH]1O)n2cnc3c(N)ncnc23; N[C@@H]
    (CO)C(=O)N[S](=O)(=O)OC[C@H]1O[C@H]([C@H
    ](O)[C@@H]1O)n2cnc3c(N)ncnc23; O=C(NS(=O
    )(=O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O)C(N
    )CO; c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COS(=O
    )(=O)NC(=O)C(CO)N)O)O)N    		 5'-O-(N-(L-SERYL)-SULFAMOYL)ADENOSINE
    488 SVN
    ZINC000012370881    		 1 C6 H5 N3 S InChI=1S/C6H5N3S/c7-4-3-1
    0-6-5(4)8-1-2-9-6/h1-3H,7
    H2;
    ZRVKSPNBHZCQKY-UHFFFAOYSA-N    		 Nc1csc2nccnc12; c1cnc2c(n1)c(cs2)N; n1c2
    scc(c2ncc1)N    		 thieno[2,3-b]pyrazin-7-amine
    489 SY5
    CHEMBL3621799
    ZINC000473123282    		 2 C12 H27 N5 O4 InChI=1S/C12H27N5O4/c1-17
    (8-12(20)21)16-11(19)6-9(
    14)5-10(18)7-15-4-2-3-13/
    h9-10,15,18H,2-8,13-14H2,
    1H3,(H,16,19)(H,20,21)/t9
    -,10-/m1/s1;
    VBFFWDLIKBQABV-NXEZZACHSA-N    		 CN(CC(=O)O)NC(=O)CC(CC(CNCCCN)O)N; CN(CC
    (=O)O)NC(=O)C[C@@H](C[C@H](CNCCCN)O)N; C
    N(CC(O)=O)NC(=O)C[CH](N)C[CH](O)CNCCCN;
    CN(CC(O)=O)NC(=O)C[C@H](N)C[C@@H](O)CNCC
    CN    		 2-[[[(3~{R},5~{R})-3-azanyl-6-(3-azanylpropylamino)-5-oxidanyl-hexanoyl]amino]-methyl-amino]ethanoic acid;
    N6-(3-aminopropyl)-negamycin
    490 T0A
    ZINC000017324969    		 2 C7 H10 N4 O InChI=1S/C7H10N4O/c8-7-10
    -5-4(6(12)11-7)2-1-3-9-5/
    h1-3H2,(H4,8,9,10,11,12);
    PRQFDDYAWVNJMM-UHFFFAOYSA-N    		 NC1=NC2=C(CCCN2)C(=O)N1; C1CC2=C(NC1)N=C
    (NC2=O)N    		 5-deazatetrahydropterin
    491 T1C 64 C29 H41 N5 O8 InChI=1S/C29H39N5O8/c1-28
    (2,3)31-11-17(35)32-15-10
    -16(33(4)5)13-8-12-9-14-2
    1(34(6)7)24(38)20(27(30)4
    1)26(40)29(14,42)25(39)18
    (12)23(37)19(13)22(15)36/
    h10,12,14,21,31,36,38-39,
    42H,8-9,11H2,1-7H3,(H2,30
    ,41)(H,32,35)/p+2/t12-,14
    -,21-,29-/m0/s1;
    FPZLLRFZJZRHSY-HJYUBDRYSA-P    		 CC(C)(C)NCC(=O)Nc1cc(c2c(c1O)C(=O)C3=C([
    C@]4([C@@H](C[C@@H]3C2)[C@@H](C(=C(C4=O)
    C(=O)N)O)[NH+](C)C)O)O)[NH+](C)C; C[NH+]
    (C)[CH]1[CH]2C[CH]3Cc4c(cc(NC(=O)CNC(C)(
    C)C)c(O)c4C(=O)C3=C(O)[C]2(O)C(=O)C(=C1O
    )C(N)=O)[NH+](C)C; CC(C)(C)NCC(=O)Nc1cc(
    c2c(c1O)C(=O)C3=C(C4(C(CC3C2)C(C(=C(C4=O
    )C(=O)N)O)[NH+](C)C)O)O)[NH+](C)C; C[NH+
    ](C)[C@H]1[C@@H]2C[C@@H]3Cc4c(cc(NC(=O)C
    NC(C)(C)C)c(O)c4C(=O)C3=C(O)[C@]2(O)C(=O
    )C(=C1O)C(N)=O)[NH+](C)C; O=C2C1=C(O)C4(
    O)C(=O)C(=C(O)C(C4CC1Cc3c2c(O)c(NC(=O)CN
    C(C)(C)C)cc3[NH+](C)C)[NH+](C)C)C(=O)N    		 TIGECYCLINE
    492 T8B
    CHEMBL2261578
    ZINC000100078574    		 12 C32 H24 O12 InChI=1S/C32H24O12/c1-41-
    29-24(21(35)13-20(34)18-6
    -4-5-7-19(18)33)17(12-23(
    36)37)10-15-8-14-9-16-11-
    22(31(39)43-3)44-32(40)26
    (16)28(38)25(14)30(42-2)2
    7(15)29/h4-11,13,33-34,38
    H,12H2,1-3H3,(H,36,37)/b2
    0-13-;
    GGEDVBUCHDZLTH-MOSHPQCFSA-N    		 COc1c2c(cc3c1c(c(c(c3)CC(=O)O)C(=O)/C=C(
    /c4ccccc4O)\O)OC)cc5c(c2O)C(=O)OC(=C5)C(
    =O)OC; O=C(OC)C=5OC(=O)c4c(O)c3c(OC)c2c(
    OC)c(C(=O)\C=C(/O)c1ccccc1O)c(cc2cc3cc4C
    =5)CC(=O)O; COc1c2c(cc3c1c(c(c(c3)CC(=O)
    O)C(=O)C=C(c4ccccc4O)O)OC)cc5c(c2O)C(=O)
    OC(=C5)C(=O)OC; COC(=O)C1=Cc2cc3cc4cc(CC
    (O)=O)c(C(=O)C=C(O)c5ccccc5O)c(OC)c4c(OC
    )c3c(O)c2C(=O)O1; COC(=O)C1=Cc2cc3cc4cc(
    CC(O)=O)c(C(=O)\C=C(/O)c5ccccc5O)c(OC)c4
    c(OC)c3c(O)c2C(=O)O1    		 Thermorubin;
    {12-hydroxy-9-[(2Z)-3-hydroxy-3-(2-hydroxyphenyl)prop-2-enoyl]-10,11-dimethoxy-3-(methoxycarbonyl)-1-oxo-1H-naphtho[2,3-g]isochromen-8-yl}acetic acid
    493 TAC
    CHEMBL1440
    DB00759
    ZINC000084441937    		 22 C22 H24 N2 O8 InChI=1S/C22H24N2O8/c1-21
    (31)8-5-4-6-11(25)12(8)16
    (26)13-9(21)7-10-15(24(2)
    3)17(27)14(20(23)30)19(29
    )22(10,32)18(13)28/h4-6,9
    -10,15,25,27-28,31-32H,7H
    2,1-3H3,(H2,23,30)/t9-,10
    -,15-,21+,22-/m0/s1;
    OFVLGDICTFRJMM-WESIUVDSSA-N    		 CC1(c2cccc(c2C(=O)C3=C(C4(C(CC31)C(C(=C(
    C4=O)C(=O)N)O)N(C)C)O)O)O)O; O=C3C2=C(O)
    C1(O)C(=O)C(=C(O)C(N(C)C)C1CC2C(O)(c4ccc
    c(O)c34)C)C(=O)N; CN(C)[C@H]1[C@@H]2C[C@
    H]3C(=C(O)[C@]2(O)C(=O)C(=C1O)C(N)=O)C(=
    O)c4c(O)cccc4[C@@]3(C)O; C[C@]1(c2cccc(c
    2C(=O)C3=C([C@]4([C@@H](C[C@@H]31)C(C(=C
    (C4=O)C(=O)N)O)N(C)C)O)O)O)O; CN(C)[CH]1
    [CH]2C[CH]3C(=C(O)[C]2(O)C(=O)C(=C1O)C(N
    )=O)C(=O)c4c(O)cccc4[C]3(C)O    		 TETRACYCLINE
    494 TAM
    DB04237    		 2 C7 H17 N O3 InChI=1S/C7H17NO3/c8-7(1-
    4-9,2-5-10)3-6-11/h9-11H,
    1-6,8H2;
    GKODZWOPPOTFGA-UHFFFAOYSA-N    		 OCCC(N)(CCO)CCO; NC(CCO)(CCO)CCO; C(CO)C
    (CCO)(CCO)N    		 TRIS(HYDROXYETHYL)AMINOMETHANE
    495 TAO
    ZINC000263620715    		 2 C41 H67 N O15 InChI=1S/C41H67NO15/c1-19
    -17-41(18-49-41)38(46)23(
    5)34(53-27(9)43)21(3)25(7
    )52-39(47)24(6)35(56-32-1
    6-31(48-14)36(26(8)51-32)
    54-28(10)44)22(4)33(19)57
    -40-37(55-29(11)45)30(42(
    12)13)15-20(2)50-40/h19-2
    6,30-37,40H,15-18H2,1-14H
    3/t19-,20-,21+,22-,23-,24
    -,25-,26+,30+,31+,32+,33+
    ,34-,35+,36+,37-,40+,41-/
    m1/s1;
    LQCLVBQBTUVCEQ-CLPGKMRCSA-N    		 CO[C@H]1C[C@@H](O[C@@H](C)[C@@H]1OC(C)=O
    )O[C@H]2[C@H](C)[C@@H](O[C@@H]3O[C@H](C)
    C[C@@H]([C@H]3OC(C)=O)N(C)C)[C@H](C)C[C@
    @]4(CO4)C(=O)[C@H](C)[C@H](OC(C)=O)[C@@H
    ](C)[C@@H](C)OC(=O)[C@@H]2C; CC1CC(C(C(O
    1)OC2C(CC3(CO3)C(=O)C(C(C(C(OC(=O)C(C(C2
    C)OC4CC(C(C(O4)C)OC(=O)C)OC)C)C)C)OC(=O)
    C)C)C)OC(=O)C)N(C)C; CO[CH]1C[CH](O[CH](
    C)[CH]1OC(C)=O)O[CH]2[CH](C)[CH](O[CH]3O
    [CH](C)C[CH]([CH]3OC(C)=O)N(C)C)[CH](C)C
    [C]4(CO4)C(=O)[CH](C)[CH](OC(C)=O)[CH](C
    )[CH](C)OC(=O)[CH]2C; O=C(OC4C(N(C)C)CC(
    OC4OC3C(C(OC1OC(C(OC(=O)C)C(OC)C1)C)C(C(
    =O)OC(C)C(C)C(OC(=O)C)C(C(=O)C2(OC2)CC3C
    )C)C)C)C)C; C[C@@H]1C[C@@H]([C@H]([C@@H]
    (O1)O[C@H]2[C@@H](C[C@@]3(CO3)C(=O)[C@@H
    ]([C@@H]([C@H]([C@H](OC(=O)[C@@H]([C@H](
    [C@@H]2C)O[C@H]4C[C@@H]([C@H]([C@@H](O4)
    C)OC(=O)C)OC)C)C)C)OC(=O)C)C)C)OC(=O)C)N
    (C)C    		 TROLEANDOMYCIN;
    (3R,5S,6S,7R,8S,11S,12R,13S,14R,15S)-12-[(4-O-ACETYL-2,6-DIDEOXY-3-O-METHYL-ALPHA-L-ARABINO-HEXOPYRANOSYL)OXY]-14-{[2-O-ACETYL-3,4,6-TRIDEOXY-3-(DIMETHYLAMINO)-BETA-D-XYLO-HEXOPYRANOSYL]OXY}-5,7,8,11,13,15-HEXAMETHYL-4,10-DIOXO-1,9-DIOXASPIRO[2.13]HEXADEC-6-YL ACETATE
    496 TAR
    CHEMBL1200861
    DB01694
    ZINC000000895296    		 1 C4 H6 O6 InChI=1S/C4H6O6/c5-1(3(7)
    8)2(6)4(9)10/h1-2,5-6H,(H
    ,7,8)(H,9,10)/t1-,2-/m0/s
    1;
    FEWJPZIEWOKRBE-LWMBPPNESA-N    		 O[C@@H]([C@H](O)C(O)=O)C(O)=O; O=C(O)C(O
    )C(O)C(=O)O; C(C(C(=O)O)O)(C(=O)O)O; O[C
    H]([CH](O)C(O)=O)C(O)=O; [C@H]([C@@H](C(
    =O)O)O)(C(=O)O)O    		 D(-)-TARTARIC ACID
    497 TB 1 Tb InChI=1S/Tb/q+3;
    HKCRVXUAKWXBLE-UHFFFAOYSA-N    		 [Tb+3] TERBIUM(III) ION
    498 TEL
    CHEMBL1136
    DB00976
    ZINC000009574770    		 16 C43 H65 N5 O10 InChI=1S/C43H65N5O10/c1-1
    2-33-43(8)37(48(41(53)58-
    43)19-14-13-18-47-23-31(4
    5-24-47)30-16-15-17-44-22
    -30)27(4)34(49)25(2)21-42
    (7,54-11)38(28(5)35(50)29
    (6)39(52)56-33)57-40-36(5
    1)32(46(9)10)20-26(3)55-4
    0/h15-17,22-29,32-33,36-3
    8,40,51H,12-14,18-21H2,1-
    11H3/t25-,26-,27+,28+,29-
    ,32+,33-,36-,37-,38-,40+,
    42-,43-/m1/s1;
    LJVAJPDWBABPEJ-PNUFFHFMSA-N    		 CCC1C2(C(C(C(=O)C(CC(C(C(C(=O)C(C(=O)O1)
    C)C)OC3C(C(CC(O3)C)N(C)C)O)(C)OC)C)C)N(C
    (=O)O2)CCCCn4cc(nc4)c5cccnc5)C; CC[C@H]1
    OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H
    ]2O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@@](C
    )(C[C@@H](C)C(=O)[C@H](C)[C@H]3N(CCCCn4c
    nc(c4)c5cccnc5)C(=O)O[C@]13C)OC; CC[C@@H
    ]1[C@@]2([C@@H]([C@H](C(=O)[C@@H](C[C@@]
    ([C@@H]([C@H](C(=O)[C@H](C(=O)O1)C)C)O[C
    @H]3[C@@H]([C@H](C[C@H](O3)C)N(C)C)O)(C)
    OC)C)C)N(C(=O)O2)CCCCn4cc(nc4)c5cccnc5)C
    ; CC[CH]1OC(=O)[CH](C)C(=O)[CH](C)[CH](O
    [CH]2O[CH](C)C[CH]([CH]2O)N(C)C)[C](C)(C
    [CH](C)C(=O)[CH](C)[CH]3N(CCCCn4cnc(c4)c
    5cccnc5)C(=O)O[C]13C)OC; CC12C(CC)OC(C(C
    )C(=O)C(C)C(C(CC(C(C(C1N(C(O2)=O)CCCCn3c
    nc(c3)c4cccnc4)C)=O)C)(OC)C)OC5C(C(N(C)C
    )CC(O5)C)O)=O    		 TELITHROMYCIN;
    (3aS,4R,7R,9R,10R,11R,13R,15R,15aR)-4-ethyl-11-methoxy-3a,7,9,11,13,15-hexamethyl-2,6,8,14-tetraoxo-1-{4-[4-(pyridin-3-yl)-1H-imidazol-1-yl]butyl}tetradecahydro-2H-oxacyclotetradecino[4,3-d][1,3]oxazol-10-yl 3,4,6-trideoxy-3-(dimethylamino)-beta-D-xylo-hexopyranoside
    499 TEP
    CHEMBL190
    DB00277
    ZINC000018043251    		 4 C7 H8 N4 O2 InChI=1S/C7H8N4O2/c1-10-5
    -4(8-3-9-5)6(12)11(2)7(10
    )13/h3H,1-2H3,(H,8,9);
    ZFXYFBGIUFBOJW-UHFFFAOYSA-N    		 CN1c2c([nH]cn2)C(=O)N(C1=O)C; CN1C(=O)N(
    C)c2nc[nH]c2C1=O; O=C2N(c1ncnc1C(=O)N2C)
    C    		 THEOPHYLLINE
    500 TFX
    CHEMBL57267
    ZINC000003861628    		 6 C17 H19 N2 S InChI=1S/C17H19N2S/c1-12-
    5-10-15-16(11-12)20-17(19
    (15)4)13-6-8-14(9-7-13)18
    (2)3/h5-11H,1-4H3/q+1;
    FXEKRIDRIFBJOR-UHFFFAOYSA-N    		 CN(C)c1ccc(cc1)c2sc3cc(C)ccc3[n+]2C; Cc1
    ccc2c(c1)sc([n+]2C)c3ccc(cc3)N(C)C; s2c1
    cc(ccc1[n+](c2c3ccc(N(C)C)cc3)C)C    		 2-[4-(dimethylamino)phenyl]-3,6-dimethyl-1,3-benzothiazol-3-ium;
    Thioflavin T
    501 TG 1 C9 H11 N5 O7 P InChI=1S/C9H11N5O7P/c10-9
    -12-6-4(7(16)13-9)11-2-14
    (6)8-5(15)3(1-20-8)21-22(
    17,18)19/h2-3,5,8,15H,1H2
    ,(H,17,18,19)(H3,10,12,13
    ,16)/t3-,5+,8+/m0/s1;
    RGZPMPBDCRFFGY-OTEWCHCRSA-N    		 c1nc2c(n1C3C(C(CO3)OP(=O)(=O)O)O)N=C(NC2
    =O)N; NC1=Nc2n(cnc2C(=O)N1)[C@@H]3OC[C@H
    ](O[P](O)(=O)=O)[C@H]3O; c1nc2c(n1[C@H]3
    [C@@H]([C@H](CO3)OP(=O)(=O)O)O)N=C(NC2=O
    )N; NC1=Nc2n(cnc2C(=O)N1)[CH]3OC[CH](O[P
    ](O)(=O)=O)[CH]3O    		 2-azanyl-9-[(2~{R},3~{R},4~{S})-3-oxidanyl-4-[oxidanyl-bis(oxidanylidene)-$l^{6}-phosphanyl]oxy-oxolan-2-yl]-1~{H}-purin-6-one
    502 THF
    DB02800
    ZINC000012502643    		 1 C20 H23 N7 O7 InChI=1S/C20H23N7O7/c21-2
    0-25-16-15(18(32)26-20)27
    (9-28)12(8-23-16)7-22-11-
    3-1-10(2-4-11)17(31)24-13
    (19(33)34)5-6-14(29)30/h1
    -4,8,12-13,22,28H,5-7,9H2
    ,(H,24,31)(H,29,30)(H,33,
    34)(H3,21,25,26,32)/t12-,
    13-/m0/s1;
    IIEPLRAFVCMHQF-STQMWFEESA-N    		 c1cc(ccc1C(=O)N[C@@H](CCC(=O)O)C(=O)O)NC
    [C@H]2C=NC3=C([N@@]2CO)C(=O)N=C(N3)N; NC
    1=NC(=O)C2=C(N1)N=C[C@H](CNc3ccc(cc3)C(=
    O)N[C@@H](CCC(O)=O)C(O)=O)N2CO; c1cc(ccc
    1C(=O)NC(CCC(=O)O)C(=O)O)NCC2C=NC3=C(N2C
    O)C(=O)N=C(N3)N; O=C(O)C(NC(=O)c1ccc(cc1
    )NCC3C=NC=2NC(=NC(=O)C=2N3CO)N)CCC(=O)O;
    NC1=NC(=O)C2=C(N1)N=C[CH](CNc3ccc(cc3)C
    (=O)N[CH](CCC(O)=O)C(O)=O)N2CO    		 5-HYDROXYMETHYLENE-6-HYDROFOLIC ACID
    503 THG
    DB02031
    ZINC000004228237    		 4 C19 H23 N7 O6 InChI=1S/C19H23N7O6/c20-1
    9-25-15-14(17(30)26-19)23
    -11(8-22-15)7-21-10-3-1-9
    (2-4-10)16(29)24-12(18(31
    )32)5-6-13(27)28/h1-4,11-
    12,21,23H,5-8H2,(H,24,29)
    (H,27,28)(H,31,32)(H4,20,
    22,25,26,30)/t11-,12-/m0/
    s1;
    MSTNYGQPCMXVAQ-RYUDHWBXSA-N    		 c1cc(ccc1C(=O)N[C@@H](CCC(=O)O)C(=O)O)NC
    [C@H]2CNC3=C(N2)C(=O)NC(=N3)N; NC1=NC2=C
    (N[CH](CNc3ccc(cc3)C(=O)N[CH](CCC(O)=O)C
    (O)=O)CN2)C(=O)N1; c1cc(ccc1C(=O)NC(CCC(
    =O)O)C(=O)O)NCC2CNC3=C(N2)C(=O)NC(=N3)N;
    O=C(O)C(NC(=O)c1ccc(cc1)NCC3NC=2C(=O)NC
    (=NC=2NC3)N)CCC(=O)O; NC1=NC2=C(N[C@@H](
    CNc3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O
    )CN2)C(=O)N1    		 (6S)-5,6,7,8-TETRAHYDROFOLATE
    504 TIX 2 C20 H26 O7 InChI=1S/C20H26O7/c1-8-4-
    12(21)16(24)18(3)10(8)5-1
    3-19-7-26-20(25,17(18)19)
    15(23)9(2)11(19)6-14(22)2
    7-13/h8,10-11,13,15-17,23
    -25H,2,4-7H2,1,3H3/t8-,10
    +,11+,13-,15-,16-,17-,18-
    ,19-,20+/m1/s1;
    DOVPXPXYKBQEAK-BJTBSANGSA-N    		 CC1CC(=O)C(C2(C1CC3C45C2C(C(C(=C)C4CC(=O
    )O3)O)(OC5)O)C)O; C[C@@H]1CC(=O)[C@H]([C
    @]2([C@H]1C[C@@H]3[C@]45[C@@H]2[C@]([C@@
    H](C(=C)[C@@H]4CC(=O)O3)O)(OC5)O)C)O; C[
    CH]1CC(=O)[CH](O)[C]2(C)[CH]1C[CH]3OC(=O
    )C[CH]4C(=C)[CH](O)[C]5(O)OC[C]34[CH]25;
    C[C@@H]1CC(=O)[C@@H](O)[C@@]2(C)[C@H]1C
    [C@H]3OC(=O)C[C@H]4C(=C)[C@@H](O)[C@]5(O
    )OC[C@]34[C@@H]25    		 ailanthone
    505 TL 59 Tl InChI=1S/Tl/q+1;
    ZLUSCZLCHQSJRU-UHFFFAOYSA-N    		 [Tl+] THALLIUM (I) ION
    506 TLA
    CHEMBL1236315
    DB09459
    ZINC000000895301    		 8 C4 H6 O6 InChI=1S/C4H6O6/c5-1(3(7)
    8)2(6)4(9)10/h1-2,5-6H,(H
    ,7,8)(H,9,10)/t1-,2-/m1/s
    1;
    FEWJPZIEWOKRBE-JCYAYHJZSA-N    		 [C@@H]([C@H](C(=O)O)O)(C(=O)O)O; O=C(O)C
    (O)C(O)C(=O)O; C(C(C(=O)O)O)(C(=O)O)O; O
    [CH]([CH](O)C(O)=O)C(O)=O; O[C@H]([C@@H]
    (O)C(O)=O)C(O)=O    		 L(+)-TARTARIC ACID
    507 TOA 2 C6 H14 N O5 InChI=1S/C6H13NO5/c7-3-4(
    9)2(1-8)12-6(11)5(3)10/h2
    -6,8-11H,1,7H2/p+1/t2-,3+
    ,4-,5-,6+/m1/s1;
    BQCCAEOLPYCBAE-RXRWUWDJSA-O    		 OC1C([NH3+])C(O)C(OC1O)CO; [NH3+][C@@H]1
    [C@@H](O)[C@@H](O)O[C@H](CO)[C@H]1O; C([
    C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O)O)[N
    H3+])O)O; [NH3+][CH]1[CH](O)[CH](O)O[CH]
    (CO)[CH]1O; C(C1C(C(C(C(O1)O)O)[NH3+])O)
    O    		 3-ammonio-3-deoxy-alpha-D-glucopyranose;
    3-DEOXY-3-AMINO GLUCOSE;
    3-ammonio-3-deoxy-alpha-D-glucose;
    3-ammonio-3-deoxy-D-glucose;
    3-ammonio-3-deoxy-glucose
    508 TOB 1 C6 H16 N2 O2 InChI=1S/C6H14N2O2/c7-3-1
    -4(8)6(10)5(9)2-3/h3-6,9-
    10H,1-2,7-8H2/p+2/t3-,4+,
    5-,6-/m0/s1;
    QOLDZWBHLDQIJR-FSIIMWSLSA-P    		 C1C(CC(C(C1[NH3+])O)O)[NH3+]; [NH3+][CH]
    1C[CH]([NH3+])[CH](O)[CH](O)C1; [NH3+][C
    @H]1C[C@@H]([NH3+])[C@H](O)[C@@H](O)C1;
    C1[C@@H](C[C@@H]([C@H]([C@@H]1[NH3+])O)O
    )[NH3+]; OC1CC([NH3+])CC([NH3+])C1O    		 1,3-DIAMINO-5,6-DIHYDROXYCYCLOHEXANE
    509 TOC 2 C6 H16 N2 O3 InChI=1S/C6H14N2O3/c7-2-5
    -4(9)1-3(8)6(10)11-5/h3-6
    ,9-10H,1-2,7-8H2/p+2/t3-,
    4+,5-,6+/m1/s1;
    CEGXIUROHCNLCL-MOJAZDJTSA-P    		 C1[C@H]([C@H](O[C@@H]([C@H]1O)C[NH3+])O)
    [NH3+]; C1C(C(OC(C1O)C[NH3+])O)[NH3+]; [
    NH3+]C[CH]1O[CH](O)[CH]([NH3+])C[CH]1O;
    [NH3+]C[C@H]1O[C@H](O)[C@H]([NH3+])C[C@@
    H]1O; OC1C(OC(O)C([NH3+])C1)C[NH3+]    		 2,6-diammonio-2,3,6-trideoxy-alpha-D-glucopyranose;
    2,3,6-TRIDEOXY-2,6-DIAMINO GLUCOSE;
    2,6-diammonio-2,3,6-trideoxy-alpha-D-glucose;
    2,6-diammonio-2,3,6-trideoxy-D-glucose;
    2,6-diammonio-2,3,6-trideoxy-glucose
    510 TOY
    CHEMBL1747
    DB00684
    ZINC000008214692    		 5 C18 H37 N5 O9 InChI=1S/C18H37N5O9/c19-3
    -9-8(25)2-7(22)17(29-9)31
    -15-5(20)1-6(21)16(14(15)
    28)32-18-13(27)11(23)12(2
    6)10(4-24)30-18/h5-18,24-
    28H,1-4,19-23H2/t5-,6+,7+
    ,8-,9+,10+,11-,12+,13+,14
    -,15+,16-,17+,18+/m0/s1;
    NLVFBUXFDBBNBW-PBSUHMDJSA-N    		 NC[CH]1O[CH](O[CH]2[CH](N)C[CH](N)[CH](O
    [CH]3O[CH](CO)[CH](O)[CH](N)[CH]3O)[CH]2
    O)[CH](N)C[CH]1O; O(C2C(O)C(OC1OC(CN)C(O
    )CC1N)C(N)CC2N)C3OC(C(O)C(N)C3O)CO; C1[C
    @@H]([C@H]([C@@H]([C@H]([C@@H]1N)O[C@@H]
    2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)N)O)O
    )O[C@@H]3[C@@H](C[C@@H]([C@H](O3)CN)O)N)
    N; C1C(C(C(C(C1N)OC2C(C(C(C(O2)CO)O)N)O)
    O)OC3C(CC(C(O3)CN)O)N)N; NC[C@H]1O[C@H](
    O[C@@H]2[C@@H](N)C[C@@H](N)[C@H](O[C@H]3
    O[C@H](CO)[C@@H](O)[C@H](N)[C@H]3O)[C@H]
    2O)[C@H](N)C[C@@H]1O    		 TOBRAMYCIN;
    4-AMINO-2-[4,6-DIAMINO-3-(3-AMINO-6-AMINOMETHYL-5-HYDROXY-TETRAHYDRO-PYRAN-2-YLOXY)-2-HYDROXY-CYCLOHEXYLOXY]-6-HYDROXYMETHYL-TETRAHYDRO-PYRAN-3,5-DIOL
    511 TPP
    CHEMBL1236376
    ZINC000008215517    		 13 C12 H19 N4 O7 P2 S InChI=1S/C12H18N4O7P2S/c1
    -8-11(3-4-22-25(20,21)23-
    24(17,18)19)26-7-16(8)6-1
    0-5-14-9(2)15-12(10)13/h5
    ,7H,3-4,6H2,1-2H3,(H4-,13
    ,14,15,17,18,19,20,21)/p+
    1;
    AYEKOFBPNLCAJY-UHFFFAOYSA-O    		 Cc1ncc(C[n+]2csc(CCO[P@@](O)(=O)O[P](O)(
    O)=O)c2C)c(N)n1; Cc1c(sc[n+]1Cc2cnc(nc2N
    )C)CCO[P@](=O)(O)OP(=O)(O)O; Cc1c(sc[n+]
    1Cc2cnc(nc2N)C)CCOP(=O)(O)OP(=O)(O)O; Cc
    1ncc(C[n+]2csc(CCO[P](O)(=O)O[P](O)(O)=O
    )c2C)c(N)n1; O=P(O)(O)OP(=O)(O)OCCc1sc[n
    +](c1C)Cc2c(nc(nc2)C)N    		 THIAMINE DIPHOSPHATE
    512 TPS
    CHEMBL1236378
    ZINC000001532839    		 1 C12 H18 N4 O4 P S InChI=1S/C12H17N4O4PS/c1-
    8-11(3-4-20-21(17,18)19)2
    2-7-16(8)6-10-5-14-9(2)15
    -12(10)13/h5,7H,3-4,6H2,1
    -2H3,(H3-,13,14,15,17,18,
    19)/p+1;
    HZSAJDVWZRBGIF-UHFFFAOYSA-O    		 Cc1ncc(C[n+]2csc(CCO[P](O)(O)=O)c2C)c(N)
    n1; Cc1c(sc[n+]1Cc2cnc(nc2N)C)CCOP(=O)(O
    )O; O=P(O)(O)OCCc1sc[n+](c1C)Cc2c(nc(nc2
    )C)N    		 THIAMIN PHOSPHATE
    513 TRP
    CHEMBL54976
    DB00150
    ZINC000000083315    		 11 C11 H12 N2 O2 InChI=1S/C11H12N2O2/c12-9
    (11(14)15)5-7-6-13-10-4-2
    -1-3-8(7)10/h1-4,6,9,13H,
    5,12H2,(H,14,15)/t9-/m0/s
    1;
    QIVBCDIJIAJPQS-VIFPVBQESA-N    		 O=C(O)C(N)Cc2c1ccccc1nc2; c1ccc2c(c1)c(c
    [nH]2)C[C@@H](C(=O)O)N; c1ccc2c(c1)c(c[n
    H]2)CC(C(=O)O)N; N[CH](Cc1c[nH]c2ccccc12
    )C(O)=O; N[C@@H](Cc1c[nH]c2ccccc12)C(O)=
    O    		 TRYPTOPHAN
    514 TRS 11 C4 H12 N O3 InChI=1S/C4H11NO3/c5-4(1-
    6,2-7)3-8/h6-8H,1-3,5H2/p
    +1;
    LENZDBCJOHFCAS-UHFFFAOYSA-O    		 [NH3+]C(CO)(CO)CO; OCC([NH3+])(CO)CO; C(
    C(CO)(CO)[NH3+])O    		 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL;
    TRIS BUFFER
    515 TTP
    CHEMBL363559
    DB02452
    ZINC000008215959    		 1 C10 H17 N2 O14 P3 InChI=1S/C10H17N2O14P3/c1
    -5-3-12(10(15)11-9(5)14)8
    -2-6(13)7(24-8)4-23-28(19
    ,20)26-29(21,22)25-27(16,
    17)18/h3,6-8,13H,2,4H2,1H
    3,(H,19,20)(H,21,22)(H,11
    ,14,15)(H2,16,17,18)/t6-,
    7+,8+/m0/s1;
    NHVNXKFIZYSCEB-XLPZGREQSA-N    		 CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2
    )CO[P@](=O)(O)O[P@@](=O)(O)OP(=O)(O)O)O;
    CC1=CN([CH]2C[CH](O)[CH](CO[P](O)(=O)O[
    P](O)(=O)O[P](O)(O)=O)O2)C(=O)NC1=O; O=P
    (O)(O)OP(=O)(O)OP(=O)(O)OCC2OC(N1C(=O)NC
    (=O)C(=C1)C)CC2O; CC1=CN(C(=O)NC1=O)C2CC
    (C(O2)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O; C
    C1=CN([C@H]2C[C@H](O)[C@@H](CO[P@@](O)(=
    O)O[P@](O)(=O)O[P](O)(O)=O)O2)C(=O)NC1=O    		 THYMIDINE-5'-TRIPHOSPHATE
    516 TYK
    CHEMBL42743
    DB11475
    ZINC000252441679    		 5 C46 H77 N O17 InChI=1S/C46H77NO17/c1-13
    -33-30(22-58-45-42(57-12)
    41(56-11)37(52)26(5)60-45
    )18-23(2)14-15-31(49)24(3
    )19-29(16-17-48)39(25(4)3
    2(50)20-34(51)62-33)64-44
    -38(53)36(47(9)10)40(27(6
    )61-44)63-35-21-46(8,55)4
    3(54)28(7)59-35/h14-15,17
    -18,24-30,32-33,35-45,50,
    52-55H,13,16,19-22H2,1-12
    H3/b15-14+,23-18+/t24-,25
    +,26-,27-,28+,29+,30-,32-
    ,33-,35+,36-,37-,38-,39-,
    40-,41-,42-,43+,44+,45-,4
    6-/m1/s1;
    WBPYTXDJUQJLPQ-VMXQISHHSA-N    		 CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O
    [C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(
    O)[C@@H](O)[C@H](C)O3)[C@@H]([C@H]2O)N(C
    )C)[C@@H](CC=O)C[C@@H](C)C(=O)\C=C\C(=C\
    [C@@H]1CO[C@@H]4O[C@H](C)[C@@H](O)[C@@H]
    (OC)[C@H]4OC)C; O=C4C=CC(=CC(COC1OC(C(O)
    C(OC)C1OC)C)C(OC(=O)CC(O)C(C)C(OC3OC(C)C
    (OC2OC(C)C(O)C(O)(C)C2)C(N(C)C)C3O)C(CC=
    O)CC4C)CC)C; CC[C@@H]1[C@H](\C=C(\C=C\C(
    =O)[C@@H](C[C@@H]([C@@H]([C@H]([C@@H](CC
    (=O)O1)O)C)O[C@H]2[C@@H]([C@H]([C@@H]([C
    @H](O2)C)O[C@H]3C[C@@]([C@H]([C@@H](O3)C
    )O)(C)O)N(C)C)O)CC=O)C)/C)CO[C@H]4[C@@H]
    ([C@@H]([C@@H]([C@H](O4)C)O)OC)OC; CC[CH
    ]1OC(=O)C[CH](O)[CH](C)[CH](O[CH]2O[CH](
    C)[CH](O[CH]3C[C](C)(O)[CH](O)[CH](C)O3)
    [CH]([CH]2O)N(C)C)[CH](CC=O)C[CH](C)C(=O
    )C=CC(=C[CH]1CO[CH]4O[CH](C)[CH](O)[CH](
    OC)[CH]4OC)C; CCC1C(C=C(C=CC(=O)C(CC(C(C
    (C(CC(=O)O1)O)C)OC2C(C(C(C(O2)C)OC3CC(C(
    C(O3)C)O)(C)O)N(C)C)O)CC=O)C)C)COC4C(C(C
    (C(O4)C)O)OC)OC    		 TYLOSIN
    517 U
    CHEMBL214393
    DB03685
    ZINC000002123545    		 49 C9 H13 N2 O9 P InChI=1S/C9H13N2O9P/c12-5
    -1-2-11(9(15)10-5)8-7(14)
    6(13)4(20-8)3-19-21(16,17
    )18/h1-2,4,6-8,13-14H,3H2
    ,(H,10,12,15)(H2,16,17,18
    )/t4-,6-,7-,8-/m1/s1;
    DJJCXFVJDGTHFX-XVFCMESISA-N    		 O=C1NC(=O)N(C=C1)C2OC(C(O)C2O)COP(=O)(O)
    O; O[CH]1[CH](O)[CH](O[CH]1CO[P](O)(O)=O
    )N2C=CC(=O)NC2=O; C1=CN(C(=O)NC1=O)[C@H]
    2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O;
    C1=CN(C(=O)NC1=O)C2C(C(C(O2)COP(=O)(O)O
    )O)O; O[C@H]1[C@@H](O)[C@@H](O[C@@H]1CO[
    P](O)(O)=O)N2C=CC(=O)NC2=O    		 URIDINE-5'-MONOPHOSPHATE
    518 U3B 1 C29 H40 N4 O7 InChI=1S/C29H40N4O7/c1-28
    (2,3)12-31-11-14-10-17(32
    (4)5)15-8-13-9-16-21(33(6
    )7)24(36)20(27(30)39)26(3
    8)29(16,40)25(37)18(13)23
    (35)19(15)22(14)34/h10,13
    ,16,21,31,34-35,38,40H,8-
    9,11-12H2,1-7H3,(H2,30,39
    )/t13-,16-,21-,29-/m0/s1;
    VJYKVCURWJGLPG-IQZGDKDPSA-N    		 CC(C)(C)CNCc1cc(c2c(c1O)C(=C3C(C2)CC4C(C
    (=O)C(=C(C4(C3=O)O)O)C(=O)N)N(C)C)O)N(C)
    C; CC(C)(C)CNCc1cc(c2c(c1O)C(=C3[C@@H](C
    2)C[C@H]4[C@@H](C(=O)C(=C([C@]4(C3=O)O)O
    )C(=O)N)N(C)C)O)N(C)C; CN(C)[C@H]1[C@@H]
    2C[C@@H]3Cc4c(cc(CNCC(C)(C)C)c(O)c4C(=C3
    C(=O)[C@]2(O)C(=C(C(N)=O)C1=O)O)O)N(C)C;
    CN(C)[CH]1[CH]2C[CH]3Cc4c(cc(CNCC(C)(C)
    C)c(O)c4C(=C3C(=O)[C]2(O)C(=C(C(N)=O)C1=
    O)O)O)N(C)C    		 Omadacycline;
    Omadacycline;
    (4S,4aS,5aR,12aR)-4,7-bis(dimethylamino)-9-[(2,2-dimethylpropylamino)methyl]-1,10,11,12a-tetrakis(oxidanyl)-3,12-bis(oxidanylidene)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
    519 U6A 1 C5 H9 N O5 InChI=1S/C5H9NO5/c1-2(7)3
    (4(8)9)6-5(10)11/h2-3,6-7
    H,1H3,(H,8,9)(H,10,11)/t2
    -,3+/m1/s1;
    OJLPTWSLDBSLEH-GBXIJSLDSA-N    		 CC(C(C(=O)O)NC(=O)O)O; C[C@@H](O)[C@H](N
    C(O)=O)C(O)=O; C[C@H]([C@@H](C(=O)O)NC(=
    O)O)O; C(NC(C(C)O)C(=O)O)(O)=O; C[CH](O)
    [CH](NC(O)=O)C(O)=O    		 N-carboxy-L-threonine
    520 U7V
    CHEMBL1257051
    DB14569
    ZINC000043100956    		 1 C17 H15 F N6 O3 InChI=1S/C17H15FN6O3/c1-2
    3-21-16(20-22-23)15-5-2-1
    0(7-19-15)13-4-3-11(6-14(
    13)18)24-8-12(9-25)27-17(
    24)26/h2-7,12,25H,8-9H2,1
    H3/t12-/m1/s1;
    XFALPSLJIHVRKE-GFCCVEGCSA-N    		 Cn1nc(nn1)c2ccc(cn2)c3ccc(cc3F)N4CC(OC4=
    O)CO; Cn1nnc(n1)c2ccc(cn2)c3ccc(cc3F)N4C
    [C@H](CO)OC4=O; c2cc(c1nn(C)nn1)ncc2c3c(
    F)cc(cc3)N4CC(OC4=O)CO; Cn1nnc(n1)c2ccc(
    cn2)c3ccc(cc3F)N4C[CH](CO)OC4=O; Cn1nc(n
    n1)c2ccc(cn2)c3ccc(cc3F)N4C[C@@H](OC4=O)
    CO    		 Tedizolid;
    torezolid;
    Sivextro, TR-700
    521 U7Y 1 C17 H15 F N6 O3 InChI=1S/C17H15FN6O3/c1-2
    3-16(20-21-22-23)15-5-2-1
    0(7-19-15)13-4-3-11(6-14(
    13)18)24-8-12(9-25)27-17(
    24)26/h2-7,12,25H,8-9H2,1
    H3/t12-/m1/s1;
    WFAZKGCKGCUHAN-GFCCVEGCSA-N    		 c4(c1ncc(cc1)c2c(cc(cc2)N3C(=O)OC(C3)CO)
    F)n(C)nnn4; Cn1nnnc1c2ccc(cn2)c3ccc(cc3F
    )N4C[CH](CO)OC4=O; Cn1nnnc1c2ccc(cn2)c3c
    cc(cc3F)N4C[C@H](CO)OC4=O; Cn1c(nnn1)c2c
    cc(cn2)c3ccc(cc3F)N4C[C@@H](OC4=O)CO; Cn
    1c(nnn1)c2ccc(cn2)c3ccc(cc3F)N4CC(OC4=O)
    CO    		 Tedizolid isomer;
    (5R)-3-{3-fluoro-4-[6-(1-methyl-1H-tetrazol-5-yl)pyridin-3-yl]phenyl}-5-(hydroxymethyl)-1,3-oxazolidin-2-one
    522 UAM
    CHEMBL3799391
    ZINC000014417871    		 4 C20 H29 N3 O7 InChI=1S/C20H29N3O7/c1-9(
    2)6-12(23-19(28)18(27)17(
    26)11(21)8-15(22)25)14-7-
    10-4-3-5-13(24)16(10)20(2
    9)30-14/h3-5,9,11-12,14,1
    7-18,24,26-27H,6-8,21H2,1
    -2H3,(H2,22,25)(H,23,28)/
    t11-,12-,14-,17-,18-/m0/s
    1;
    DCPWYLSPIAHJFU-YKRRISCLSA-N    		 O=C(N)CC(N)C(O)C(O)C(=O)NC(C2OC(=O)c1c(c
    ccc1O)C2)CC(C)C; CC(C)C[CH](NC(=O)[CH](O
    )[CH](O)[CH](N)CC(N)=O)[CH]1Cc2cccc(O)c2
    C(=O)O1; CC(C)C[C@@H]([C@@H]1Cc2cccc(c2C
    (=O)O1)O)NC(=O)[C@H]([C@H]([C@H](CC(=O)N
    )N)O)O; CC(C)C[C@H](NC(=O)[C@@H](O)[C@@H
    ](O)[C@@H](N)CC(N)=O)[C@@H]1Cc2cccc(O)c2
    C(=O)O1; CC(C)CC(C1Cc2cccc(c2C(=O)O1)O)N
    C(=O)C(C(C(CC(=O)N)N)O)O    		 Amicoumacin A
    523 UCR 1 C74 H90 F N13 O16 InChI=1S/C74H90FN13O16/c1
    -43(2)65-48(26-27-60(92)7
    6-29-12-17-44(3)35-52(90)
    38-49(75)39-61-78-54(42-1
    02-61)70(97)87-33-16-24-5
    6(87)73(100)104-65)37-50-
    41-85(83-82-50)31-14-22-5
    3-69(96)86-32-15-23-55(86
    )71(98)84(5)58(36-46-18-8
    -6-9-19-46)72(99)88-34-28
    -51(89)40-57(88)66(93)81-
    63(47-20-10-7-11-21-47)74
    (101)103-45(4)62(67(94)79
    -53)80-68(95)64-59(91)25-
    13-30-77-64/h6-13,17-21,2
    5-27,30,35,41-43,45,48-49
    ,51-53,55-58,62-63,65,89-
    91H,14-16,22-24,28-29,31-
    34,36-40H2,1-5H3,(H,76,92
    )(H,79,94)(H,80,95)(H,81,
    93)/b17-12+,27-26+,44-35+
    /t45-,48+,49-,51-,52-,53-
    ,55+,56-,57+,58+,62+,63+,
    65-/m1/s1;
    VRKSHVRYRFYAGE-KRRCSSGUSA-N    		 O=C1NCC=CC(C)=CC(O)CC(F)Cc2nc(co2)C(=O)N
    2CCCC2C(=O)OC(C(C)C)C(C=C1)Cc1cn(nn1)CCC
    C1NC(=O)C(NC(=O)c2ncccc2O)C(C)OC(=O)C(NC
    (=O)C2CC(O)CCN2C(=O)C(Cc2ccccc2)N(C)C(=O
    )C2CCCN2C1=O)c1ccccc1; CC1C(C(=O)NC(C(=O
    )N2CCCC2C(=O)N(C(C(=O)N3CCC(CC3C(=O)NC(C
    (=O)O1)c4ccccc4)O)Cc5ccccc5)C)CCCn6cc(nn
    6)CC7C=CC(=O)NCC=CC(=CC(CC(Cc8nc(co8)C(=
    O)N9CCCC9C(=O)OC7C(C)C)F)O)C)NC(=O)c1c(c
    ccn1)O; C[C@@H]1[C@@H](C(=O)N[C@@H](C(=O
    )N2CCC[C@H]2C(=O)N([C@H](C(=O)N3CC[C@H](
    C[C@H]3C(=O)N[C@H](C(=O)O1)c4ccccc4)O)Cc
    5ccccc5)C)CCCn6cc(nn6)C[C@@H]7/C=C/C(=O)
    NC/C=C/C(=C/[C@H](C[C@H](Cc8nc(co8)C(=O)
    N9CCC[C@@H]9C(=O)O[C@@H]7C(C)C)F)O)/C)NC
    (=O)c1c(cccn1)O; CC(C)[C@H]1OC(=O)[C@H]2
    CCCN2C(=O)c3coc(C[C@H](F)C[C@H](O)/C=C(C
    )/C=C/CNC(=O)/C=C/[C@H]1Cc4cn(CCC[C@H]5N
    C(=O)[C@@H](NC(=O)c6ncccc6O)[C@@H](C)OC(
    =O)[C@@H](NC(=O)[C@@H]7C[C@H](O)CCN7C(=O
    )[C@H](Cc8ccccc8)N(C)C(=O)[C@@H]9CCCN9C5
    =O)c%10ccccc%10)nn4)n3; CC(C)[CH]1OC(=O)
    [CH]2CCCN2C(=O)c3coc(C[CH](F)C[CH](O)C=C
    (C)C=CCNC(=O)C=C[CH]1Cc4cn(CCC[CH]5NC(=O
    )[CH](NC(=O)c6ncccc6O)[CH](C)OC(=O)[CH](
    NC(=O)[CH]7C[CH](O)CCN7C(=O)[CH](Cc8cccc
    c8)N(C)C(=O)[CH]9CCCN9C5=O)c%10ccccc%10)
    nn4)n3    		 N-{(4R,6R,9S,10R,13S,15aS,17R,20R,22S,24aS)-22-benzyl-6-[3-(4-{[(3R,4R,5E,10E,12E,14S,16R,23R,26aR)-16-fluoro-14-hydroxy-12-methyl-1,7,22-trioxo-3-(propan-2-yl)-4,7,8,9,14,15,16,17,24,25,26,26a-dodecahydro-1H,3H,22H-21,18-(azeno)pyrrolo[2,1-c][1,8,4,19]dioxadiazacyclotetracosin-4-yl]methyl}-1H-1,2,3-triazol-1-yl)propyl]-17-hydroxy-10,23-dimethyl-5,8,12,15,21,24-hexaoxo-13-phenyldocosahydro-12H-pyrido[2,1-f]pyrrolo[2,1-l][1,4,7,10,13,16]oxapentaazacyclononadecin-9-yl}-3-hydroxypyridine-2-carboxamide
    524 UCX 1 C30 H38 F N3 O6 InChI=1S/C30H38FN3O6/c1-5
    -8-21-11-12-26(36)32-13-6
    -9-20(4)15-23(35)16-22(31
    )17-27-33-24(18-39-27)29(
    37)34-14-7-10-25(34)30(38
    )40-28(21)19(2)3/h1,6,9,1
    1-12,15,18-19,21-23,25,28
    ,35H,7-8,10,13-14,16-17H2
    ,2-4H3,(H,32,36)/b9-6+,12
    -11+,20-15+/t21-,22-,23-,
    25-,28-/m1/s1;
    ZFRIDGLVADEYAZ-CLECSTCYSA-N    		 CC(C)[CH]1OC(=O)[CH]2CCCN2C(=O)c3coc(C[C
    H](F)C[CH](O)C=C(C)C=CCNC(=O)C=C[CH]1CC#
    C)n3; CC(C)[C@H]1OC(=O)[C@H]2CCCN2C(=O)c
    3coc(C[C@H](F)C[C@H](O)/C=C(C)/C=C/CNC(=
    O)/C=C/[C@H]1CC#C)n3; CC1=CC(CC(Cc2nc(co
    2)C(=O)N3CCCC3C(=O)OC(C(C=CC(=O)NCC=C1)C
    C#C)C(C)C)F)O; C/C/1=C\[C@H](C[C@H](Cc2n
    c(co2)C(=O)N3CCC[C@@H]3C(=O)O[C@@H]([C@@
    H](/C=C/C(=O)NC\C=C1)CC#C)C(C)C)F)O; CC(
    C)C1OC(=O)C2CCCN2C(=O)c2nc(oc2)CC(F)CC(O
    )C=C(C)C=CCNC(=O)C=CC1CC#C    		 (3R,4R,5E,10E,12E,14S,16R,23S,26aR)-16-fluoro-14-hydroxy-12-methyl-3-(propan-2-yl)-4-(prop-2-yn-1-yl)-3,4,8,9,14,15,16,17,24,25,26,26a-dodecahydro-1H,7H,22H-21,18-(azeno)pyrrolo[2,1-c][1,8,4,19]dioxadiazacyclotetracosine-1,7,22-trione
    525 UDF 1 C43 H51 N10 O10 InChI=1S/C43H51N10O10/c1-
    25-34(48-39(58)36-33(55)1
    6-9-19-45-36)38(57)47-29(
    17-20-46-50-44)40(59)52-2
    1-10-15-30(52)41(60)51(2)
    32(23-26-11-5-3-6-12-26)4
    2(61)53-22-18-28(54)24-31
    (53)37(56)49-35(43(62)63-
    25)27-13-7-4-8-14-27/h3-9
    ,11-14,16,19,25,28-32,34-
    35,44,54-55H,10,15,17-18,
    20-24H2,1-2H3,(H,47,57)(H
    ,48,58)(H,49,56)/t25-,28-
    ,29-,30+,31+,32+,34+,35+/
    m1/s1;
    GGUGHAXGYRHUOM-RILDDUCRSA-N    		 C[C@@H]1[C@@H](C(=O)N[C@@H](C(=O)N2CCC[C
    @H]2C(=O)N([C@H](C(=O)N3CC[C@H](C[C@H]3C
    (=O)N[C@H](C(=O)O1)c4ccccc4)O)Cc5ccccc5)
    C)CCN=[N]=N)NC(=O)c6c(cccn6)O; C[CH]1OC(
    =O)[CH](NC(=O)[CH]2C[CH](O)CCN2C(=O)[CH]
    (Cc3ccccc3)N(C)C(=O)[CH]4CCCN4C(=O)[CH](
    CCN=[N]=N)NC(=O)[CH]1NC(=O)c5ncccc5O)c6c
    cccc6; C[C@H]1OC(=O)[C@@H](NC(=O)[C@@H]2
    C[C@H](O)CCN2C(=O)[C@H](Cc3ccccc3)N(C)C(
    =O)[C@@H]4CCCN4C(=O)[C@@H](CCN=[N]=N)NC(
    =O)[C@H]1NC(=O)c5ncccc5O)c6ccccc6; CC1C(
    C(=O)NC(C(=O)N2CCCC2C(=O)N(C(C(=O)N3CCC(
    CC3C(=O)NC(C(=O)O1)c4ccccc4)O)Cc5ccccc5)
    C)CCN=[N]=N)NC(=O)c6c(cccn6)O    		 ~{N}-[(3~{S},6~{S},12~{R},15~{S},16~{R},19~{S},22~{S},24~{R})-12-[2-[(azanylidene-$l^{4}-azanylidene)amino]ethyl]-4,16-dimethyl-24-oxidanyl-2,5,11,14,18,21-hexakis(oxidanylidene)-19-phenyl-3-(phenylmethyl)-17-oxa-1,4,10,13,20-pentazatricyclo[20.4.0.0^{6,10}]hexacosan-15-yl]-3-oxidanyl-pyridine-2-carboxamide
    526 UDU 1 C73 H88 F N13 O16 InChI=1S/C73H88FN13O16/c1
    -42(2)64-47(24-25-59(91)7
    5-28-12-16-43(3)34-51(89)
    37-48(74)38-60-77-53(41-1
    01-60)69(96)86-31-15-22-5
    5(86)72(99)103-64)36-49-4
    0-84(82-81-49)32-27-52-68
    (95)85-30-14-21-54(85)70(
    97)83(5)57(35-45-17-8-6-9
    -18-45)71(98)87-33-26-50(
    88)39-56(87)65(92)80-62(4
    6-19-10-7-11-20-46)73(100
    )102-44(4)61(66(93)78-52)
    79-67(94)63-58(90)23-13-2
    9-76-63/h6-13,16-20,23-25
    ,29,34,40-42,44,47-48,50-
    52,54-57,61-62,64,88-90H,
    14-15,21-22,26-28,30-33,3
    5-39H2,1-5H3,(H,75,91)(H,
    78,93)(H,79,94)(H,80,92)/
    b16-12+,25-24+,43-34+/t44
    -,47+,48-,50-,51-,52-,54+
    ,55-,56+,57+,61+,62+,64-/
    m1/s1;
    AKWYIICERUUSEV-ICXLGISRSA-N    		 CC(C)[CH]1OC(=O)[CH]2CCCN2C(=O)c3coc(C[C
    H](F)C[CH](O)C=C(C)C=CCNC(=O)C=C[CH]1Cc4
    cn(CC[CH]5NC(=O)[CH](NC(=O)c6ncccc6O)[CH
    ](C)OC(=O)[CH](NC(=O)[CH]7C[CH](O)CCN7C(
    =O)[CH](Cc8ccccc8)N(C)C(=O)[CH]9CCCN9C5=
    O)c%10ccccc%10)nn4)n3; CC(C)[C@H]1OC(=O)
    [C@H]2CCCN2C(=O)c3coc(C[C@H](F)C[C@H](O)
    /C=C(C)/C=C/CNC(=O)/C=C/[C@H]1Cc4cn(CC[C
    @H]5NC(=O)[C@@H](NC(=O)c6ncccc6O)[C@@H](
    C)OC(=O)[C@@H](NC(=O)[C@@H]7C[C@H](O)CCN
    7C(=O)[C@H](Cc8ccccc8)N(C)C(=O)[C@@H]9CC
    CN9C5=O)c%10ccccc%10)nn4)n3; CC1C(C(=O)N
    C(C(=O)N2CCCC2C(=O)N(C(C(=O)N3CCC(CC3C(=
    O)NC(C(=O)O1)c4ccccc4)O)Cc5ccccc5)C)CCn6
    cc(nn6)CC7C=CC(=O)NCC=CC(=CC(CC(Cc8nc(co
    8)C(=O)N9CCCC9C(=O)OC7C(C)C)F)O)C)NC(=O)
    c1c(cccn1)O; C[C@@H]1[C@@H](C(=O)N[C@@H]
    (C(=O)N2CCC[C@H]2C(=O)N([C@H](C(=O)N3CC[
    C@H](C[C@H]3C(=O)N[C@H](C(=O)O1)c4ccccc4
    )O)Cc5ccccc5)C)CCn6cc(nn6)C[C@@H]7/C=C/C
    (=O)NC/C=C/C(=C/[C@H](C[C@H](Cc8nc(co8)C
    (=O)N9CCC[C@@H]9C(=O)O[C@@H]7C(C)C)F)O)/
    C)NC(=O)c1c(cccn1)O; CC1=CC(O)CC(F)Cc2nc
    (co2)C(=O)N2CCCC2C(=O)OC(C(C)C)C(C=CC(=O
    )NCC=C1)Cc1cn(nn1)CCC1NC(=O)C(NC(=O)c2nc
    ccc2O)C(C)OC(=O)C(NC(=O)C2CC(O)CCN2C(=O)
    C(Cc2ccccc2)N(C)C(=O)C2CCCN2C1=O)c1ccccc
    1    		 N-{(4R,6R,9S,10R,13S,15aS,17R,20R,22S,24aS)-22-benzyl-6-[2-(4-{[(3R,4R,5E,10E,12E,14S,16R,23S,26aR)-16-fluoro-14-hydroxy-12-methyl-1,7,22-trioxo-3-(propan-2-yl)-4,7,8,9,14,15,16,17,24,25,26,26a-dodecahydro-1H,3H,22H-21,18-(azeno)pyrrolo[2,1-c][1,8,4,19]dioxadiazacyclotetracosin-4-yl]methyl}-1H-1,2,3-triazol-1-yl)ethyl]-17-hydroxy-10,23-dimethyl-5,8,12,15,21,24-hexaoxo-13-phenyldocosahydro-12H-pyrido[2,1-f]pyrrolo[2,1-l][1,4,7,10,13,16]oxapentaazacyclononadecin-9-yl}-3-hydroxypyridine-2-carboxamide
    527 UE6 1 C34 H47 F N8 O7 InChI=1S/C34H47FN8O7/c1-2
    1(2)32-23(15-30(46)38-11-
    13-42-19-25(18-36)40-41-4
    2)8-9-29(45)37-10-4-6-22(
    3)14-26(44)16-24(35)17-31
    -39-27(20-49-31)33(47)43-
    12-5-7-28(43)34(48)50-32/
    h4,6,8-9,14,19-21,23-24,2
    6,28,32,44H,5,7,10-13,15-
    18,36H2,1-3H3,(H,37,45)(H
    ,38,46)/b6-4+,9-8+,22-14+
    /t23-,24+,26+,28+,32+/m0/
    s1;
    RNJPMSAQPUHGGT-ZOWXNTJRSA-N    		 CC(C)[C@H]1OC(=O)[C@H]2CCCN2C(=O)c3coc(C
    [C@H](F)C[C@H](O)/C=C(C)/C=C/CNC(=O)/C=C
    /[C@H]1CC(=O)NCCn4cc(CN)nn4)n3; CC(C)[CH
    ]1OC(=O)[CH]2CCCN2C(=O)c3coc(C[CH](F)C[C
    H](O)C=C(C)C=CCNC(=O)C=C[CH]1CC(=O)NCCn4
    cc(CN)nn4)n3; C/C/1=C\[C@H](C[C@H](Cc2nc
    (co2)C(=O)N3CCC[C@@H]3C(=O)O[C@@H]([C@@H
    ](/C=C/C(=O)NC\C=C1)CC(=O)NCCn4cc(nn4)CN
    )C(C)C)F)O; CC1=CC(CC(Cc2nc(co2)C(=O)N3C
    CCC3C(=O)OC(C(C=CC(=O)NCC=C1)CC(=O)NCCn4
    cc(nn4)CN)C(C)C)F)O; NCc1cn(nn1)CCNC(=O)
    CC1C=CC(=O)NCC=CC(C)=CC(O)CC(F)Cc2nc(co2
    )C(=O)N2CCCC2C(=O)OC1C(C)C    		 N-{2-[4-(aminomethyl)-1H-1,2,3-triazol-1-yl]ethyl}-2-[(3R,4R,5E,10E,12E,14S,16R,23S,26aR)-16-fluoro-14-hydroxy-12-methyl-1,7,22-trioxo-3-(propan-2-yl)-4,7,8,9,14,15,16,17,24,25,26,26a-dodecahydro-1H,3H,22H-21,18-(azeno)pyrrolo[2,1-c][1,8,4,19]dioxadiazacyclotetracosin-4-yl]acetamide
    528 UEC 1 C38 H47 F N8 O7 InChI=1S/C38H47FN8O7/c1-2
    4(2)36-27(19-34(50)42-15-
    17-46-22-30(44-45-46)26-1
    0-13-40-14-11-26)8-9-33(4
    9)41-12-4-6-25(3)18-29(48
    )20-28(39)21-35-43-31(23-
    53-35)37(51)47-16-5-7-32(
    47)38(52)54-36/h4,6,8-11,
    13-14,18,22-24,27-29,32,3
    6,48H,5,7,12,15-17,19-21H
    2,1-3H3,(H,41,49)(H,42,50
    )/b6-4+,9-8+,25-18+/t27-,
    28+,29+,32+,36+/m0/s1;
    ZKKDHTKKKXTJNA-MYNZRUMZSA-N    		 C/C/1=C\[C@H](C[C@H](Cc2nc(co2)C(=O)N3CC
    C[C@@H]3C(=O)O[C@@H]([C@@H](/C=C/C(=O)NC
    \C=C1)CC(=O)NCCn4cc(nn4)c5ccncc5)C(C)C)F
    )O; CC(C)[CH]1OC(=O)[CH]2CCCN2C(=O)c3coc
    (C[CH](F)C[CH](O)C=C(C)C=CCNC(=O)C=C[CH]
    1CC(=O)NCCn4cc(nn4)c5ccncc5)n3; CC(C)[C@
    H]1OC(=O)[C@H]2CCCN2C(=O)c3coc(C[C@H](F)
    C[C@H](O)/C=C(C)/C=C/CNC(=O)/C=C/[C@H]1C
    C(=O)NCCn4cc(nn4)c5ccncc5)n3; CC1=CC(CC(
    Cc2nc(co2)C(=O)N3CCCC3C(=O)OC(C(C=CC(=O)
    NCC=C1)CC(=O)NCCn4cc(nn4)c5ccncc5)C(C)C)
    F)O; CC(C)C1OC(=O)C2CCCN2C(=O)c2nc(oc2)C
    C(F)CC(O)C=C(C)C=CCNC(=O)C=CC1CC(=O)NCCn
    1cc(nn1)c1ccncc1    		 2-[(3R,4R,5E,10E,12E,14S,16R,23S,26aR)-16-fluoro-14-hydroxy-12-methyl-1,7,22-trioxo-3-(propan-2-yl)-4,7,8,9,14,15,16,17,24,25,26,26a-dodecahydro-1H,3H,22H-21,18-(azeno)pyrrolo[2,1-c][1,8,4,19]dioxadiazacyclotetracosin-4-yl]-N-{2-[4-(pyridin-4-yl)-1H-1,2,3-triazol-1-yl]ethyl}acetamide
    529 UG1
    CHEMBL4955084
    ZINC000170612076    		 2 C9 H9 N5 O InChI=1S/C9H9N5O/c10-8-7(
    9(11)15)13-5-14(8)6-1-3-1
    2-4-2-6/h1-5H,10H2,(H2,11
    ,15);
    JYYYJULWGCNUJZ-UHFFFAOYSA-N    		 c1cnccc1n2cnc(c2N)C(=O)N; NC(=O)c1ncn(c2
    ccncc2)c1N; C(c1ncn(c1N)c2ccncc2)(N)=O    		 5-amino-1-(pyridin-4-yl)-1H-imidazole-4-carboxamide
    530 UG4
    ZINC000098209728    		 2 C9 H9 N5 O InChI=1S/C9H9N5O/c10-8-7(
    9(11)15)13-5-14(8)6-2-1-3
    -12-4-6/h1-5H,10H2,(H2,11
    ,15);
    WZVCHXNAUQIDJM-UHFFFAOYSA-N    		 c1cc(cnc1)n2cnc(c2N)C(=O)N; c1(cccnc1)n2
    c(c(nc2)C(N)=O)N; NC(=O)c1ncn(c2cccnc2)c
    1N    		 5-amino-1-(pyridin-3-yl)-1H-imidazole-4-carboxamide
    531 UH0 1 C26 H31 F N8 O6 InChI=1S/C26H31FN8O6/c1-1
    4-8-21(23(37)25(38)40-14)
    33(2)13-22(36)29-11-17-12
    -35(26(39)41-17)16-5-6-18
    (19(27)9-16)15-4-7-20(28-
    10-15)24-30-32-34(3)31-24
    /h4-7,9-10,14,17,21,23,25
    ,37-38H,8,11-13H2,1-3H3,(
    H,29,36)/t14-,17+,21+,23-
    ,25-/m1/s1;
    REKLJVWYYWKOBN-FIWUYBIJSA-N    		 C[C@@H]1C[C@@H]([C@H]([C@@H](O1)O)O)N(C)
    CC(=O)NC[C@H]2CN(C(=O)O2)c3ccc(c(c3)F)c4
    ccc(nc4)c5nnn(n5)C; OC1C(CC(C)OC1O)N(C)C
    C(=O)NCC1CN(c2ccc(c3ccc(nc3)c3nn(C)nn3)c
    (F)c2)C(=O)O1; CC1CC(C(C(O1)O)O)N(C)CC(=
    O)NCC2CN(C(=O)O2)c3ccc(c(c3)F)c4ccc(nc4)
    c5nnn(n5)C; C[C@@H]1C[C@@H]([C@@H](O)[C@
    H](O)O1)N(C)CC(=O)NC[C@H]2CN(C(=O)O2)c3c
    cc(c(F)c3)c4ccc(nc4)c5nnn(C)n5; C[CH]1C[
    CH]([CH](O)[CH](O)O1)N(C)CC(=O)NC[CH]2CN
    (C(=O)O2)c3ccc(c(F)c3)c4ccc(nc4)c5nnn(C)
    n5    		 ~{N}-[[(5~{S})-3-[3-fluoranyl-4-[6-(2-methyl-1,2,3,4-tetrazol-5-yl)pyridin-3-yl]phenyl]-2-oxidanylidene-1,3-oxazolidin-5-yl]methyl]-2-[methyl-[(2~{R},3~{R},4~{S},6~{R})-6-methyl-2,3-bis(oxidanyl)oxan-4-yl]amino]ethanamide
    532 UH6 1 C58 H90 F N9 O15 S InChI=1S/C58H90FN9O15S/c1
    -15-44-58(10,76)49(71)35(
    6)66(12)28-31(2)24-56(8,7
    5)51(33(4)48(34(5)53(73)8
    1-44)82-46-25-57(9,77-14)
    50(72)36(7)79-46)83-54-47
    (70)43(22-32(3)78-54)65(1
    1)20-21-84-30-45(69)61-27
    -39-29-68(55(74)80-39)38-
    17-18-40(41(59)23-38)37-1
    6-19-42(60-26-37)52-62-64
    -67(13)63-52/h16-19,23,26
    ,31-36,39,43-44,46-51,54,
    70-72,75-76H,15,20-22,24-
    25,27-30H2,1-14H3,(H,61,6
    9)/t31-,32-,33+,34-,35-,3
    6+,39+,43+,44-,46+,47-,48
    +,49-,50+,51-,54+,56-,57-
    ,58-/m1/s1;
    QIHLNARXTPPOEY-KOXYHZPISA-N    		 CC[C@@H]1[C@@]([C@@H]([C@H](N(C[C@@H](C[
    C@@]([C@@H]([C@H]([C@@H]([C@H](C(=O)O1)C
    )O[C@H]2C[C@@]([C@H]([C@@H](O2)C)O)(C)OC
    )C)O[C@H]3[C@@H]([C@H](C[C@H](O3)C)N(C)C
    CSCC(=O)NC[C@H]4CN(C(=O)O4)c5ccc(c(c5)F)
    c6ccc(nc6)c7nnn(n7)C)O)(C)O)C)C)C)O)(C)O
    ; CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[
    C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[
    C@@H](O[C@@H]3O[C@H](C)C[C@@H]([C@H]3O)N
    (C)CCSCC(=O)NC[C@H]4CN(C(=O)O4)c5ccc(c(F
    )c5)c6ccc(nc6)c7nnn(C)n7)[C@](C)(O)C[C@@
    H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O; CC
    [CH]1OC(=O)[CH](C)[CH](O[CH]2C[C](C)(OC)
    [CH](O)[CH](C)O2)[CH](C)[CH](O[CH]3O[CH]
    (C)C[CH]([CH]3O)N(C)CCSCC(=O)NC[CH]4CN(C
    (=O)O4)c5ccc(c(F)c5)c6ccc(nc6)c7nnn(C)n7
    )[C](C)(O)C[CH](C)CN(C)[CH](C)[CH](O)[C]
    1(C)O; Cn1nc(nn1)c1ccc(cn1)c1ccc(cc1F)N1
    CC(OC1=O)CNC(=O)CSCCN(C)C1CC(C)OC(OC2C(C
    )C(OC3CC(C)(OC)C(O)C(C)O3)C(C)C(=O)OC(CC
    )C(C)(O)C(O)C(C)N(C)CC(C)CC2(C)O)C1O; CC
    C1C(C(C(N(CC(CC(C(C(C(C(C(=O)O1)C)OC2CC(
    C(C(O2)C)O)(C)OC)C)OC3C(C(CC(O3)C)N(C)CC
    SCC(=O)NCC4CN(C(=O)O4)c5ccc(c(c5)F)c6ccc
    (nc6)c7nnn(n7)C)O)(C)O)C)C)C)O)(C)O    		 (2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10-trihydroxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-11-({3,4,6-trideoxy-3-[(2-{[2-({[(5S)-3-{(4M)-3-fluoro-4-[(6P)-6-(2-methyl-2H-tetrazol-5-yl)pyridin-3-yl]phenyl}-2-oxo-1,3-oxazolidin-5-yl]methyl}amino)-2-oxoethyl]sulfanyl}ethyl)(methyl)amino]-beta-D-xylo-hexopyranosyl}oxy)-1-oxa-6-azacyclopentadecan-13-yl 2,6-dideoxy-3-C-methyl-3-O-methyl-alpha-L-ribo-hexopyranoside
    533 UHP 1 C51 H85 N7 O17 InChI=1S/C51H85N7O17/c1-1
    4-38-51(10,67)44(63)31(6)
    55(11)22-27(2)20-49(8,66)
    46(29(4)43(30(5)47(65)73-
    38)74-40-21-50(9,70-13)45
    (64)32(7)72-40)75-48-42(6
    2)37(19-28(3)71-48)56(12)
    23-34-24-57(54-53-34)25-3
    9(60)52-36(26-59)41(61)33
    -15-17-35(18-16-33)58(68)
    69/h15-18,24,27-32,36-38,
    40-46,48,59,61-64,66-67H,
    14,19-23,25-26H2,1-13H3,(
    H,52,60)/t27-,28-,29+,30-
    ,31-,32+,36-,37+,38-,40+,
    41-,42-,43+,44-,45+,46-,4
    8+,49-,50-,51-/m1/s1;
    CFLQVSVZEFCGKJ-DBMBZOQASA-N    		 CCC1C(C(C(N(CC(CC(C(C(C(C(C(=O)O1)C)OC2C
    C(C(C(O2)C)O)(C)OC)C)OC3C(C(CC(O3)C)N(C)
    Cc4cn(nn4)CC(=O)NC(CO)C(c5ccc(cc5)[N+](=
    O)[O-])O)O)(C)O)C)C)C)O)(C)O; CC[C@H]1OC
    (=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[
    C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H
    ]3O[C@H](C)C[C@@H]([C@H]3O)N(C)Cc4cn(CC(
    =O)N[C@H](CO)[C@H](O)c5ccc(cc5)[N+]([O-]
    )=O)nn4)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C
    )[C@@H](O)[C@]1(C)O; CC[CH]1OC(=O)[CH](C
    )[CH](O[CH]2C[C](C)(OC)[CH](O)[CH](C)O2)
    [CH](C)[CH](O[CH]3O[CH](C)C[CH]([CH]3O)N
    (C)Cc4cn(CC(=O)N[CH](CO)[CH](O)c5ccc(cc5
    )[N+]([O-])=O)nn4)[C](C)(O)C[CH](C)CN(C)
    [CH](C)[CH](O)[C]1(C)O; [O-][N+](=O)c1cc
    c(cc1)C(O)C(CO)NC(=O)Cn1cc(nn1)CN(C)C1CC
    (C)OC(OC2C(C)C(OC3CC(C)(OC)C(O)C(C)O3)C(
    C)C(=O)OC(CC)C(C)(O)C(O)C(C)N(C)CC(C)CC2
    (C)O)C1O; CC[C@@H]1[C@@]([C@@H]([C@H](N(
    C[C@@H](C[C@@]([C@@H]([C@H]([C@@H]([C@H]
    (C(=O)O1)C)O[C@H]2C[C@@]([C@H]([C@@H](O2
    )C)O)(C)OC)C)O[C@H]3[C@@H]([C@H](C[C@H](
    O3)C)N(C)Cc4cn(nn4)CC(=O)N[C@H](CO)[C@@H
    ](c5ccc(cc5)[N+](=O)[O-])O)O)(C)O)C)C)C)
    O)(C)O    		 (2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10-trihydroxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-11-({3,4,6-trideoxy-3-[{[1-(2-{[(1R,2R)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]amino}-2-oxoethyl)-1H-1,2,3-triazol-4-yl]methyl}(methyl)amino]-beta-D-xylo-hexopyranosyl}oxy)-1-oxa-6-azacyclopentadecan-13-yl 2,6-dideoxy-3-C-methyl-3-O-methyl-alpha-L-ribo-hexopyranoside
    534 UI0 1 C40 H46 F N5 O8 InChI=1S/C40H46FN5O8/c1-4
    -9-27-14-15-35(48)42-16-7
    -10-25(2)18-31(47)20-30(4
    1)21-36-44-32(24-52-36)38
    (49)46-17-8-13-33(46)39(5
    0)54-37(27)26(3)23-53-40(
    51)45-34-19-28-11-5-6-12-
    29(28)22-43-34/h4-7,10-12
    ,14-15,18-19,22,24,26-27,
    30-31,33,37,47H,1,8-9,13,
    16-17,20-21,23H2,2-3H3,(H
    ,42,48)(H,43,45,51)/b10-7
    +,15-14+,25-18+/t26-,27-,
    30-,31-,33-,37-/m1/s1;
    DSEOAUQIAHJNDH-LTEKMTOYSA-N    		 C[C@H](COC(=O)Nc1cc2ccccc2cn1)[C@H]3OC(=
    O)[C@H]4CCCN4C(=O)c5coc(C[C@H](F)C[C@H](
    O)/C=C(C)/C=C/CNC(=O)/C=C/[C@H]3CC=C)n5;
    CC1=CC(CC(Cc2nc(co2)C(=O)N3CCCC3C(=O)OC
    (C(C=CC(=O)NCC=C1)CC=C)C(C)COC(=O)Nc4cc5
    ccccc5cn4)F)O; CC(COC(=O)Nc1cc2ccccc2cn1
    )C1OC(=O)C2CCCN2C(=O)c2nc(oc2)CC(F)CC(O)
    C=C(C)C=CCNC(=O)C=CC1CC=C; C[CH](COC(=O)
    Nc1cc2ccccc2cn1)[CH]3OC(=O)[CH]4CCCN4C(=
    O)c5coc(C[CH](F)C[CH](O)C=C(C)C=CCNC(=O)
    C=C[CH]3CC=C)n5; C/C/1=C\[C@H](C[C@H](Cc
    2nc(co2)C(=O)N3CCC[C@@H]3C(=O)O[C@@H]([C
    @@H](/C=C/C(=O)NC\C=C1)CC=C)[C@H](C)COC(
    =O)Nc4cc5ccccc5cn4)F)O    		 (2R)-2-[(3S,4R,5E,10E,12E,14S,16R,23S,26aR)-16-fluoro-14-hydroxy-12-methyl-1,7,22-trioxo-4-(prop-2-en-1-yl)-4,7,8,9,14,15,16,17,24,25,26,26a-dodecahydro-1H,3H,22H-21,18-(azeno)pyrrolo[2,1-c][1,8,4,19]dioxadiazacyclotetracosin-3-yl]propyl isoquinolin-3-ylcarbamate
    535 UI6 1 C56 H86 F N9 O15 InChI=1S/C56H86FN9O15/c1-
    15-42-56(10,74)47(69)33(6
    )63(11)26-29(2)22-54(8,73
    )49(31(4)46(32(5)51(71)79
    -42)80-44-23-55(9,75-14)4
    8(70)34(7)77-44)81-52-45(
    68)41(20-30(3)76-52)64(12
    )28-43(67)59-25-37-27-66(
    53(72)78-37)36-17-18-38(3
    9(57)21-36)35-16-19-40(58
    -24-35)50-60-62-65(13)61-
    50/h16-19,21,24,29-34,37,
    41-42,44-49,52,68-70,73-7
    4H,15,20,22-23,25-28H2,1-
    14H3,(H,59,67)/t29-,30-,3
    1+,32-,33-,34+,37+,41+,42
    -,44+,45-,46+,47-,48+,49-
    ,52+,54-,55-,56-/m1/s1;
    CCCPNDPSMZJBSW-DALIEQGVSA-N    		 CCC1C(C(C(N(CC(CC(C(C(C(C(C(=O)O1)C)OC2C
    C(C(C(O2)C)O)(C)OC)C)OC3C(C(CC(O3)C)N(C)
    CC(=O)NCC4CN(C(=O)O4)c5ccc(c(c5)F)c6ccc(
    nc6)c7nnn(n7)C)O)(C)O)C)C)C)O)(C)O; CC[C
    H]1OC(=O)[CH](C)[CH](O[CH]2C[C](C)(OC)[C
    H](O)[CH](C)O2)[CH](C)[CH](O[CH]3O[CH](C
    )C[CH]([CH]3O)N(C)CC(=O)NC[CH]4CN(C(=O)O
    4)c5ccc(c(F)c5)c6ccc(nc6)c7nnn(C)n7)[C](
    C)(O)C[CH](C)CN(C)[CH](C)[CH](O)[C]1(C)O
    ; CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[
    C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[
    C@@H](O[C@@H]3O[C@H](C)C[C@@H]([C@H]3O)N
    (C)CC(=O)NC[C@H]4CN(C(=O)O4)c5ccc(c(F)c5
    )c6ccc(nc6)c7nnn(C)n7)[C@](C)(O)C[C@@H](
    C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O; CC[C@
    @H]1[C@@]([C@@H]([C@H](N(C[C@@H](C[C@@](
    [C@@H]([C@H]([C@@H]([C@H](C(=O)O1)C)O[C@
    H]2C[C@@]([C@H]([C@@H](O2)C)O)(C)OC)C)O[
    C@H]3[C@@H]([C@H](C[C@H](O3)C)N(C)CC(=O)
    NC[C@H]4CN(C(=O)O4)c5ccc(c(c5)F)c6ccc(nc
    6)c7nnn(n7)C)O)(C)O)C)C)C)O)(C)O; Cn1nc(
    nn1)c1ccc(cn1)c1ccc(cc1F)N1CC(OC1=O)CNC(
    =O)CN(C)C1CC(C)OC(OC2C(C)C(OC3CC(C)(OC)C
    (O)C(C)O3)C(C)C(=O)OC(CC)C(C)(O)C(O)C(C)
    N(C)CC(C)CC2(C)O)C1O    		 2-{[(2S,3R,4S,6R)-2-{[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10-trihydroxy-13-{[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy}-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadecan-11-yl]oxy}-3-hydroxy-6-methyloxan-4-yl](methyl)amino}-N-{[(5S)-3-{(4M)-3-fluoro-4-[(6P)-6-(2-methyl-2H-tetrazol-5-yl)pyridin-3-yl]phenyl}-2-oxo-1,3-oxazolidin-5-yl]methyl}acetamide (non-preferred name)
    536 UI9 1 C19 H17 Cl F N7 O3 InChI=1S/C19H17ClFN7O3/c1
    -27-25-18(24-26-27)16-5-2
    -11(8-22-16)14-4-3-12(6-1
    5(14)21)28-10-13(31-19(28
    )30)9-23-17(29)7-20/h2-6,
    8,13H,7,9-10H2,1H3,(H,23,
    29)/t13-/m0/s1;
    VVZVMIYJLRPJQL-ZDUSSCGKSA-N    		 Cn1nc(nn1)c2ccc(cn2)c3ccc(cc3F)N4CC(OC4=
    O)CNC(=O)CCl; Cn1nnc(n1)c2ccc(cn2)c3ccc(
    cc3F)N4C[C@H](CNC(=O)CCl)OC4=O; Cn1nc(nn
    1)c2ccc(cn2)c3ccc(cc3F)N4C[C@@H](OC4=O)C
    NC(=O)CCl; Cn1nnc(n1)c2ccc(cn2)c3ccc(cc3
    F)N4C[CH](CNC(=O)CCl)OC4=O; O=C(NCC1CN(C
    (=O)O1)c1ccc(c2ccc(nc2)c2nn(C)nn2)c(F)c1
    )CCl    		 2-chloro-N-{[(5S)-3-{(4M)-3-fluoro-4-[(6P)-6-(2-methyl-2H-tetrazol-5-yl)pyridin-3-yl]phenyl}-2-oxo-1,3-oxazolidin-5-yl]methyl}acetamide
    537 UIF 1 C40 H39 F N8 O8 InChI=1S/C40H39FN8O8/c1-2
    4-18-33(35(56-37(51)25-10
    -6-4-7-11-25)39(54-24)57-
    38(52)26-12-8-5-9-13-26)4
    7(2)23-34(50)43-21-29-22-
    49(40(53)55-29)28-15-16-3
    0(31(41)19-28)27-14-17-32
    (42-20-27)36-44-46-48(3)4
    5-36/h4-17,19-20,24,29,33
    ,35,39H,18,21-23H2,1-3H3,
    (H,43,50)/t24?,29-,33?,35
    ?,39?/m0/s1;
    JILVZTUUGIPBMT-XQRKQDBVSA-N    		 CC1CC(C(OC(=O)c2ccccc2)C(O1)OC(=O)c3cccc
    c3)N(C)CC(=O)NC[C@H]4CN(C(=O)O4)c5ccc(c(
    F)c5)c6ccc(nc6)c7nnn(C)n7; CC1CC(C(C(O1)
    OC(=O)c2ccccc2)OC(=O)c3ccccc3)N(C)CC(=O)
    NCC4CN(C(=O)O4)c5ccc(c(c5)F)c6ccc(nc6)c7
    nnn(n7)C; C[C@@H]1C[C@H]([C@@H]([C@@H](O
    1)OC(=O)c2ccccc2)OC(=O)c3ccccc3)N(C)CC(=
    O)NC[C@H]4CN(C(=O)O4)c5ccc(c(c5)F)c6ccc(
    nc6)c7nnn(n7)C; CC1CC(C(OC(=O)c2ccccc2)C
    (O1)OC(=O)c3ccccc3)N(C)CC(=O)NC[CH]4CN(C
    (=O)O4)c5ccc(c(F)c5)c6ccc(nc6)c7nnn(C)n7
    ; O=C(OC1OC(C)CC(C1OC(=O)c1ccccc1)N(C)CC
    (=O)NCC1CN(c2ccc(c3ccc(nc3)c3nn(C)nn3)c(
    F)c2)C(=O)O1)c1ccccc1    		 [(2~{S},3~{S},4~{R},6~{R})-4-[[2-[[(5~{S})-3-[3-fluoranyl-4-[6-(2-methyl-1,2,3,4-tetrazol-5-yl)pyridin-3-yl]phenyl]-2-oxidanylidene-1,3-oxazolidin-5-yl]methylamino]-2-oxidanylidene-ethyl]-methyl-amino]-6-methyl-2-(phenylcarbonyloxy)oxan-3-yl] benzoate
    538 UIU 1 C59 H85 F N8 O14 S InChI=1S/C59H85FN8O14S/c1
    -14-46-59(9)49(35(4)47(71
    )33(2)31-57(7,78-12)51(36
    (5)50(73)58(8,60)55(76)80
    -46)81-54-48(72)45(66(10)
    11)28-34(3)79-54)68(56(77
    )82-59)26-16-15-25-67-32-
    44(64-65-67)39-18-17-19-4
    0(30-39)62-52(74)42(24-27
    -83-13)63-53(75)43(61-37(
    6)69)29-38-20-22-41(70)23
    -21-38/h17-23,30,32-36,42
    -43,45-46,48-49,51,54,70,
    72H,14-16,24-29,31H2,1-13
    H3,(H,61,69)(H,62,74)(H,6
    3,75)/t33-,34-,35+,36+,42
    +,43+,45+,46-,48-,49-,51-
    ,54+,57-,58+,59-/m1/s1;
    OEYRSBHPKSARLY-KTBCHUDYSA-N    		 Oc1ccc(cc1)CC(NC(C)=O)C(=O)NC(CCSC)C(=O)
    Nc1cccc(c1)c1cn(nn1)CCCCN1C(=O)OC2(C)C(O
    C(=O)C(C)(F)C(=O)C(C)C(OC3OC(C)CC(N(C)C)
    C3O)C(C)(OC)CC(C)C(=O)C(C)C12)CC; CC[CH]
    1OC(=O)[C](C)(F)C(=O)[CH](C)[CH](O[CH]2O
    [CH](C)C[CH]([CH]2O)N(C)C)[C](C)(C[CH](C
    )C(=O)[CH](C)[CH]3N(CCCCn4cc(nn4)c5cccc(
    NC(=O)[CH](CCSC)NC(=O)[CH](Cc6ccc(O)cc6)
    NC(C)=O)c5)C(=O)O[C]13C)OC; CCC1C2(C(C(C
    (=O)C(CC(C(C(C(=O)C(C(=O)O1)(C)F)C)OC3C(
    C(CC(O3)C)N(C)C)O)(C)OC)C)C)N(C(=O)O2)CC
    CCn4cc(nn4)c5cccc(c5)NC(=O)C(CCSC)NC(=O)
    C(Cc6ccc(cc6)O)NC(=O)C)C; CC[C@@H]1[C@@]
    2([C@@H]([C@H](C(=O)[C@@H](C[C@@]([C@@H]
    ([C@H](C(=O)[C@](C(=O)O1)(C)F)C)O[C@H]3[
    C@@H]([C@H](C[C@H](O3)C)N(C)C)O)(C)OC)C)
    C)N(C(=O)O2)CCCCn4cc(nn4)c5cccc(c5)NC(=O
    )[C@H](CCSC)NC(=O)[C@H](Cc6ccc(cc6)O)NC(
    =O)C)C; CC[C@H]1OC(=O)[C@@](C)(F)C(=O)[C
    @H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C
    @H]2O)N(C)C)[C@@](C)(C[C@@H](C)C(=O)[C@H
    ](C)[C@H]3N(CCCCn4cc(nn4)c5cccc(NC(=O)[C
    @H](CCSC)NC(=O)[C@H](Cc6ccc(O)cc6)NC(C)=
    O)c5)C(=O)O[C@]13C)OC    		 N-acetyl-L-tyrosyl-N-[(3M)-3-(1-{4-[(3aS,4R,7S,9R,10R,11R,13R,15R,15aR)-4-ethyl-7-fluoro-11-methoxy-3a,7,9,11,13,15-hexamethyl-2,6,8,14-tetraoxo-10-{[3,4,6-trideoxy-3-(dimethylamino)-beta-D-xylo-hexopyranosyl]oxy}dodecahydro-2H-oxacyclotetradecino[4,3-d][1,3]oxazol-1(4H)-yl]butyl}-1H-1,2,3-triazol-4-yl)phenyl]-L-methioninamide;
    L-linker solithromycin conjugate
    539 UK3 1 C101 H135 F N16 O25 S InChI=1S/C101H135FN16O25S
    /c1-12-80-101(7)87(58(4)8
    2(124)56(2)47-79(139-10)8
    6(59(5)88(128)100(6,102)9
    8(137)141-80)142-97-85(12
    7)76(114(8)9)48-57(3)140-
    97)118(99(138)143-101)44-
    20-19-43-116-53-73(112-11
    3-116)61-25-21-26-63(50-6
    1)106-90(130)70(39-46-144
    -11)108-92(132)71(49-60-3
    5-37-64(120)38-36-60)110-
    91(131)69(31-15-16-40-103
    )109-94(134)75-32-24-45-1
    17(75)96(136)74(55-119)11
    1-93(133)72(51-62-52-105-
    68-30-14-13-27-65(62)68)1
    07-81(123)54-115(95(135)6
    7-29-23-34-78(122)84(67)1
    26)42-18-17-41-104-89(129
    )66-28-22-33-77(121)83(66
    )125/h13-14,21-23,25-30,3
    3-38,50,52-53,56-59,69-72
    ,74-76,79-80,85-87,97,105
    ,119-122,125-127H,12,15-2
    0,24,31-32,39-49,51,54-55
    ,103H2,1-11H3,(H,104,129)
    (H,106,130)(H,107,123)(H,
    108,132)(H,109,134)(H,110
    ,131)(H,111,133)/t56-,57-
    ,58+,59-,69-,70-,71-,72-,
    74-,75-,76+,79-,80-,85-,8
    6-,87-,97+,100+,101-/m1/s
    1;
    CELYJJFZBWFIMS-JTHPDSKOSA-N    		 CCC1C2(C(C(C(=O)C(CC(C(C(C(=O)C(C(=O)O1)
    (C)F)C)OC3C(C(CC(O3)C)N(C)C)O)OC)C)C)N(C
    (=O)O2)CCCCn4cc(nn4)c5cccc(c5)NC(=O)C(CC
    SC)NC(=O)C(Cc6ccc(cc6)O)NC(=O)C(CCCCN)NC
    (=O)C7CCCN7C(=O)C(CO)NC(=O)C(Cc8c[nH]c9c
    8cccc9)NC(=O)CN(CCCCNC(=O)c1cccc(c1O)O)C
    (=O)c1cccc(c1O)O)C; CC[C@@H]1[C@@]2([C@@
    H]([C@H](C(=O)[C@@H](C[C@H]([C@@H]([C@H]
    (C(=O)[C@](C(=O)O1)(C)F)C)O[C@H]3[C@@H](
    [C@H](C[C@H](O3)C)N(C)C)O)OC)C)C)N(C(=O)
    O2)CCCCn4cc(nn4)c5cccc(c5)NC(=O)[C@@H](C
    CSC)NC(=O)[C@@H](Cc6ccc(cc6)O)NC(=O)[C@@
    H](CCCCN)NC(=O)[C@H]7CCCN7C(=O)[C@@H](CO
    )NC(=O)[C@@H](Cc8c[nH]c9c8cccc9)NC(=O)CN
    (CCCCNC(=O)c1cccc(c1O)O)C(=O)c1cccc(c1O)
    O)C; CC[CH]1OC(=O)[C](C)(F)C(=O)[CH](C)[
    CH](O[CH]2O[CH](C)C[CH]([CH]2O)N(C)C)[CH
    ](C[CH](C)C(=O)[CH](C)[CH]3N(CCCCn4cc(nn
    4)c5cccc(NC(=O)[CH](CCSC)NC(=O)[CH](Cc6c
    cc(O)cc6)NC(=O)[CH](CCCCN)NC(=O)[CH]7CCC
    N7C(=O)[CH](CO)NC(=O)[CH](Cc8c[nH]c9cccc
    c89)NC(=O)CN(CCCCNC(=O)c%10cccc(O)c%10O)
    C(=O)c%11cccc(O)c%11O)c5)C(=O)O[C]13C)OC
    ; CC[C@H]1OC(=O)[C@@](C)(F)C(=O)[C@H](C)
    [C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)
    N(C)C)[C@@H](C[C@@H](C)C(=O)[C@H](C)[C@H
    ]3N(CCCCn4cc(nn4)c5cccc(NC(=O)[C@@H](CCS
    C)NC(=O)[C@@H](Cc6ccc(O)cc6)NC(=O)[C@@H]
    (CCCCN)NC(=O)[C@H]7CCCN7C(=O)[C@@H](CO)N
    C(=O)[C@@H](Cc8c[nH]c9ccccc89)NC(=O)CN(C
    CCCNC(=O)c%10cccc(O)c%10O)C(=O)c%11cccc(
    O)c%11O)c5)C(=O)O[C@]13C)OC    		 (2~{R})-~{N}-[(2~{R})-6-azanyl-1-[[(2~{R})-1-[[(2~{R})-1-[[3-[1-[4-[(1~{S},2~{R},5~{S},7~{R},8~{R},9~{R},11~{R},13~{R},14~{R})-8-[(2~{S},3~{R},4~{S},6~{R})-4-(dimethylamino)-6-methyl-3-oxidanyl-oxan-2-yl]oxy-2-ethyl-5-fluoranyl-9-methoxy-1,5,7,11,13-pentamethyl-4,6,12,16-tetrakis(oxidanylidene)-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-15-yl]butyl]-1,2,3-triazol-4-yl]phenyl]amino]-4-methylsulfanyl-1-oxidanylidene-butan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxidanylidene-propan-2-yl]amino]-1-oxidanylidene-hexan-2-yl]-1-[(2~{R})-2-[[(2~{R})-2-[2-[[2,3-bis(oxidanyl)phenyl]carbonyl-[4-[[2,3-bis(oxidanyl)phenyl]carbonylamino]butyl]amino]ethanoylamino]-3-(1~{H}-indol-3-yl)propanoyl]amino]-3-oxidanyl-propanoyl]pyrrolidine-2-carboxamide
    540 ULR 2 C20 H23 F N6 O InChI=1S/C20H23FN6O/c1-3-
    14-11-26(7-6-22-14)15-4-5
    -16(17(21)8-15)20(28)25-1
    8-12-27-10-13(2)24-19(27)
    9-23-18/h4-5,8-10,12,14,2
    2H,3,6-7,11H2,1-2H3,(H,25
    ,28)/t14-/m0/s1;
    FWJHZBXJJJTEFO-AWEZNQCLSA-N    		 CC[CH]1CN(CCN1)c2ccc(c(F)c2)C(=O)Nc3cn4c
    c(C)nc4cn3; CC[C@H]1CN(CCN1)c2ccc(c(c2)F
    )C(=O)Nc3cn4cc(nc4cn3)C; CCC1CN(CCN1)c2c
    cc(c(c2)F)C(=O)Nc3cn4cc(nc4cn3)C; CC[C@H
    ]1CN(CCN1)c2ccc(c(F)c2)C(=O)Nc3cn4cc(C)n
    c4cn3    		 4-[(3~{S})-3-ethylpiperazin-1-yl]-2-fluoranyl-~{N}-(2-methylimidazo[1,2-a]pyrazin-6-yl)benzamide;
    SMN-CY
    541 UNK
    CHEMBL1230782
    ZINC000000901351    		 3 C4 H9 N O2 InChI=1S/C4H9NO2/c1-2-3(5
    )4(6)7/h3H,2,5H2,1H3,(H,6
    ,7)/t3-/m0/s1;
    QWCKQJZIFLGMSD-VKHMYHEASA-N    		 CCC(C(=O)O)N; CC[C@@H](C(=O)O)N; CC[C@H]
    (N)C(O)=O; CC[CH](N)C(O)=O; O=C(O)C(N)CC    		 UNKNOWN
    542 UNL 1 ? ;
    		 Unknown ligand
    543 UNX 3277 X ;
    		 * UNKNOWN ATOM OR ION
    544 URA
    CHEMBL566
    DB03419
    ZINC000000895045    		 1 C4 H4 N2 O2 InChI=1S/C4H4N2O2/c7-3-1-
    2-5-4(8)6-3/h1-2H,(H2,5,6
    ,7,8);
    ISAKRJDGNUQOIC-UHFFFAOYSA-N    		 O=C1NC=CC(=O)N1; O=C1C=CNC(=O)N1; C1=CNC
    (=O)NC1=O    		 URACIL
    545 UTP
    CHEMBL336296
    DB04005
    ZINC000003861755    		 3 C9 H15 N2 O15 P3 InChI=1S/C9H15N2O15P3/c12
    -5-1-2-11(9(15)10-5)8-7(1
    4)6(13)4(24-8)3-23-28(19,
    20)26-29(21,22)25-27(16,1
    7)18/h1-2,4,6-8,13-14H,3H
    2,(H,19,20)(H,21,22)(H,10
    ,12,15)(H2,16,17,18)/t4-,
    6-,7-,8-/m1/s1;
    PGAVKCOVUIYSFO-XVFCMESISA-N    		 C1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@
    H](O2)CO[P@@](=O)(O)O[P@@](=O)(O)OP(=O)(
    O)O)O)O; O[CH]1[CH](O)[CH](O[CH]1CO[P](O
    )(=O)O[P](O)(=O)O[P](O)(O)=O)N2C=CC(=O)N
    C2=O; O=P(O)(O)OP(=O)(O)OP(=O)(O)OCC2OC(
    N1C(=O)NC(=O)C=C1)C(O)C2O; C1=CN(C(=O)NC
    1=O)C2C(C(C(O2)COP(=O)(O)OP(=O)(O)OP(=O)
    (O)O)O)O; O[C@H]1[C@@H](O)[C@@H](O[C@@H]
    1CO[P@](O)(=O)O[P@](O)(=O)O[P](O)(O)=O)N
    2C=CC(=O)NC2=O    		 URIDINE 5'-TRIPHOSPHATE
    546 UYS
    CHEMBL5276282    		 1 C16 H17 N7 O InChI=1S/C16H17N7O/c1-23(
    2)14-11(9-8-10-6-4-3-5-7-
    10)20-12(13(17)21-14)15(2
    4)22-16(18)19/h3-7H,1-2H3
    ,(H2,17,21)(H4,18,19,22,2
    4);
    RQKKLGFFJIDEHC-UHFFFAOYSA-N    		 c1(c(N(C)C)nc(N)c(n1)C(\N=C(/N)N)=O)C#Cc
    2ccccc2; CN(C)c1nc(N)c(nc1C#Cc2ccccc2)C(
    =O)N=C(N)N; CN(C)c1c(nc(c(n1)N)C(=O)N=C(
    N)N)C#Cc2ccccc2    		 3-amino-N-(diaminomethylidene)-5-(dimethylamino)-6-(phenylethynyl)pyrazine-2-carboxamide
    547 V4J 2 C18 H32 N2 O5 S InChI=1S/C18H32N2O5S/c1-2
    -13(21)6-5-9-24-10-11-25-
    16(22)8-4-3-7-15-17-14(12
    -26-15)19-18(23)20-17/h13
    -15,17,21H,2-12H2,1H3,(H2
    ,19,20,23)/t13-,14+,15+,1
    7+/m1/s1;
    XPLYDBRQTYFSEO-AESZEHBQSA-N    		 C(CCC(OCCOCCCC(CC)O)=O)CC1C2C(CS1)NC(N2)
    =O; CCC(CCCOCCOC(=O)CCCCC1C2C(CS1)NC(=O)
    N2)O; CC[CH](O)CCCOCCOC(=O)CCCC[CH]1SC[C
    H]2NC(=O)N[CH]12; CC[C@@H](O)CCCOCCOC(=O
    )CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12; CC[
    C@H](CCCOCCOC(=O)CCCC[C@H]1[C@@H]2[C@H](
    CS1)NC(=O)N2)O    		 2-{[(4R)-4-hydroxyhexyl]oxy}ethyl 5-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoate
    548 V5Z 12 C22 H25 N4 O5 InChI=1S/C22H24N4O5/c1-26
    (2,3)16-8-6-15(7-9-16)25-
    20(13-23-29)24-17(22(25)2
    8)10-14-11-18(30-4)21(27)
    19(12-14)31-5/h6-13H,1-5H
    3,(H-,23,24,27,28,29)/p+1;
    GYWNIEJGWAVLAZ-UHFFFAOYSA-O    		 C[N+](C)(C)c1ccc(cc1)N2C(=NC(=Cc3cc(c(c(
    c3)OC)O)OC)C2=O)C=NO; COc1cc(cc(OC)c1O)C
    =C2N=C(C=NO)N(C2=O)c3ccc(cc3)[N+](C)(C)C
    ; COc1cc(cc(OC)c1O)\C=C\2N=C(\C=N/O)N(C\
    2=O)c3ccc(cc3)[N+](C)(C)C; C[N+](C)(C)c1
    ccc(cc1)N2C(=N/C(=C\c3cc(c(c(c3)OC)O)OC)
    /C2=O)/C=N\O    		 DMHBO+;
    [4-[(4Z)-4-[(3,5-dimethoxy-4-oxidanyl-phenyl)methylidene]-2-[(Z)-hydroxyiminomethyl]-5-oxidanylidene-imidazol-1-yl]phenyl]-trimethyl-azanium
    549 V6D 1 C30 H43 N3 O4 S InChI=1S/C30H43N3O4S/c1-2
    1(14-15-33(5)6)10-11-23(3
    )17-27-19-28-32-26(20-38-
    28)13-12-25(31)18-30(35)3
    6-24(4)16-22(2)8-7-9-29(3
    4)37-27/h7-11,14,17,20,24
    -25,27H,12-13,15-16,18-19
    ,31H2,1-6H3/b9-7-,11-10+,
    21-14+,22-8+,23-17+/t24-,
    25+,27+/m0/s1;
    OKCOLQKYUABEJR-GFYARHHKSA-N    		 C1(=CC=CC(=O)OC(Cc2scc(CCC(N)CC(=O)OC(C1
    )C)n2)[C@H]=C(C)C=[C@H]C(C)=[C@H]CN(C)C)
    C; C[CH]1CC(=CC=CC(=O)O[CH](Cc2scc(CC[CH
    ](N)CC(=O)O1)n2)C=C(C)C=CC(C)=CCN(C)C)C;
    CC1CC(=CC=CC(=O)OC(Cc2nc(cs2)CCC(CC(=O)
    O1)N)C=C(C)C=CC(=CCN(C)C)C)C; C[C@H]1C\C
    (=C\C=C/C(=O)O[C@@H](Cc2scc(CC[C@@H](N)C
    C(=O)O1)n2)/C=C(C)/C=C/C(C)=C/CN(C)C)C;
    C[C@H]1C/C(=C/C=C\C(=O)O[C@@H](Cc2nc(cs2
    )CC[C@H](CC(=O)O1)N)/C=C(\C)/C=C/C(=C/CN
    (C)C)/C)/C    		 (3S,6Z,8E,11S,15R)-15-amino-3-[(1E,3E,5E)-7-(dimethylamino)-2,5-dimethylhepta-1,3,5-trien-1-yl]-9,11-dimethyl-4,12-dioxa-20-thia-21-azabicyclo[16.2.1]henicosa-1(21),6,8,18-tetraene-5,13-dione;
    des-methyl Pateamine A
    550 V6T 6 C22 H26 N3 O4 InChI=1S/C22H25N3O4/c1-14
    -23-18(11-15-12-19(28-5)2
    1(26)20(13-15)29-6)22(27)
    24(14)16-7-9-17(10-8-16)2
    5(2,3)4/h7-13H,1-6H3/p+1;
    SMSBZPALSUJZFM-UHFFFAOYSA-O    		 CC1=N/C(=C\c2cc(c(c(c2)OC)O)OC)/C(=O)N1c
    3ccc(cc3)[N+](C)(C)C; CC1=NC(=Cc2cc(c(c(
    c2)OC)O)OC)C(=O)N1c3ccc(cc3)[N+](C)(C)C;
    COc1cc(cc(OC)c1O)C=C2N=C(C)N(C2=O)c3ccc
    (cc3)[N+](C)(C)C; COc1cc(cc(OC)c1O)/C=C/
    2N=C(C)N(C/2=O)c3ccc(cc3)[N+](C)(C)C    		 DMHBI+;
    5-[(3,5-dimethoxy-4-oxidanyl-phenyl)methyl]-2-methyl-3-[4-(trimethyl-$l^{4}-azanyl)phenyl]-2~{H}-imidazol-4-one
    551 V71
    ZINC000584905703    		 2 C12 H25 F N4 O5 InChI=1S/C12H25FN4O5/c13-
    6-5(2-14)21-12(7(17)9(6)1
    9)22-11-4(16)1-3(15)8(18)
    10(11)20/h3-12,18-20H,1-2
    ,14-17H2/t3-,4+,5-,6+,7-,
    8+,9+,10-,11-,12-/m1/s1;
    CRXNRBKQEXVRGM-RMDUJVAESA-N    		 NC[CH]1O[CH](O[CH]2[CH](N)C[CH](N)[CH](O
    )[CH]2O)[CH](N)[CH](O)[CH]1F; NC[C@H]1O[
    C@H](O[C@@H]2[C@@H](N)C[C@@H](N)[C@H](O)
    [C@H]2O)[C@H](N)[C@@H](O)[C@H]1F; C1C(C(
    C(C(C1N)OC2C(C(C(C(O2)CN)F)O)N)O)O)N; C1
    [C@H]([C@@H]([C@H]([C@@H]([C@H]1N)O[C@@H
    ]2[C@@H]([C@H]([C@H]([C@H](O2)CN)F)O)N)O
    )O)N; C1(C(C(O)C(C(CN)O1)F)N)OC2C(C(O)C(
    N)CC2N)O    		 (1R,2R,3S,4R,6S)-4,6-diamino-2,3-dihydroxycyclohexyl 2,6-diamino-2,4,6-trideoxy-4-fluoro-alpha-D-galactopyranoside;
    (1R,2R,3S,4R,6S)-4,6-diamino-2,3-dihydroxycyclohexyl 2,6-diamino-2,4,6-trideoxy-4-fluoro-alpha-D-galactoside;
    (1R,2R,3S,4R,6S)-4,6-diamino-2,3-dihydroxycyclohexyl 2,6-diamino-2,4,6-trideoxy-4-fluoro-D-galactoside;
    (1R,2R,3S,4R,6S)-4,6-diamino-2,3-dihydroxycyclohexyl 2,6-diamino-2,4,6-trideoxy-4-fluoro-galactoside
    552 V7A
    CHEMBL2364632
    DB12035
    ZINC000072319783    		 8 C24 H29 N3 O8 InChI=1S/C24H29N3O8/c1-26
    (2)18-13-8-11-7-12-10(9-2
    7(3)35-4)5-6-14(28)16(12)
    19(29)15(11)21(31)24(13,3
    4)22(32)17(20(18)30)23(25
    )33/h5-6,11,13,18,28,30-3
    1,34H,7-9H2,1-4H3,(H2,25,
    33)/t11-,13-,18-,24-/m0/s
    1;
    PQJQFLNBMSCUSH-SBAJWEJLSA-N    		 CN(C)C1C2CC3Cc4c(ccc(c4C(=O)C3=C(C2(C(=O
    )C(=C1O)C(=O)N)O)O)O)CN(C)OC; CON(C)Cc1c
    cc(O)c2C(=O)C3=C(O)[C]4(O)[CH](C[CH]3Cc1
    2)[CH](N(C)C)C(=C(C(N)=O)C4=O)O; c1(ccc(
    O)c2c1CC3C(C2=O)=C(O)C4(C(C3)C(C(=C(C4=O
    )C(N)=O)O)N(C)C)O)CN(C)OC; CN(C)[C@H]1[C
    @@H]2C[C@@H]3Cc4c(ccc(c4C(=O)C3=C([C@@]2
    (C(=O)C(=C1O)C(=O)N)O)O)O)CN(C)OC; CON(C
    )Cc1ccc(O)c2C(=O)C3=C(O)[C@@]4(O)[C@@H](
    C[C@@H]3Cc12)[C@H](N(C)C)C(=C(C(N)=O)C4=
    O)O    		 Sarecycline
    553 V8A
    CHEMBL257142
    ZINC000095607768    		 4 C42 H60 N8 O8 InChI=1S/C42H60N8O8/c51-3
    9-31-29-33(43-5-1-7-45-13
    -21-55-22-14-45)37-35-32(
    40(52)49(41(37)53)11-3-9-
    47-17-25-57-26-18-47)30-3
    4(44-6-2-8-46-15-23-56-24
    -16-46)38(36(31)35)42(54)
    50(39)12-4-10-48-19-27-58
    -28-20-48/h29-30,43-44H,1
    -28H2;
    PBXBULWQEKJFOX-UHFFFAOYSA-N    		 c1c2c3c4c(cc(c3C(=O)N(C2=O)CCCN5CCOCC5)N
    CCCN6CCOCC6)C(=O)N(C(=O)c4c1NCCCN7CCOCC7
    )CCCN8CCOCC8; O=C1N(CCCN2CCOCC2)C(=O)c3c
    (NCCCN4CCOCC4)cc5C(=O)N(CCCN6CCOCC6)C(=O
    )c7c(NCCCN8CCOCC8)cc1c3c57; C(CCN1CCOCC1
    )N2C(=O)c7c6c(C2=O)cc(NCCCN3CCOCC3)c5C(=
    O)N(CCCN4CCOCC4)C(c(c56)cc7NCCCN8CCOCC8)
    =O    		 2,7-bis[3-(morpholin-4-yl)propyl]-4,9-bis{[3-(morpholin-4-yl)propyl]amino}benzo[lmn][3,8]phenanthroline-1,3,6,8(2H,7H)-tetrone
    554 V8C 3 C25 H23 N3 O4 InChI=1S/C25H23N3O4/c1-27
    (2)15-6-9-18-21(12-15)32-
    22-13-16(28(3)4)7-10-19(2
    2)23(18)17-8-5-14(24(26)2
    9)11-20(17)25(30)31/h5-13
    H,1-4H3,(H2-,26,29,30,31);
    TZKHAYIVKGBSEZ-UHFFFAOYSA-N    		 CN(C)c1ccc2c(OC3=CC(C=CC3=C2c4ccc(cc4C([
    O-])=O)C(N)=O)=[N+](C)C)c1; CN(C)c1ccc2c
    (c1)OC3=CC(=[N+](C)C)C=CC3=C2c4ccc(cc4C(
    =O)[O-])C(=O)N    		 5-aminocarbonyl-2-[3-(dimethylamino)-6-dimethylazaniumylidene-xanthen-9-yl]benzoate
    555 VAL
    CHEMBL43068
    DB00161
    ZINC000000895099    		 4 C5 H11 N O2 InChI=1S/C5H11NO2/c1-3(2)
    4(6)5(7)8/h3-4H,6H2,1-2H3
    ,(H,7,8)/t4-/m0/s1;
    KZSNJWFQEVHDMF-BYPYZUCNSA-N    		 O=C(O)C(N)C(C)C; CC(C)C(C(=O)O)N; CC(C)[
    C@@H](C(=O)O)N; CC(C)[C@H](N)C(O)=O; CC(
    C)[CH](N)C(O)=O    		 VALINE
    556 VIB
    CHEMBL1547
    DB00152
    ZINC000000049153    		 2 C12 H17 N4 O S InChI=1S/C12H17N4OS/c1-8-
    11(3-4-17)18-7-16(8)6-10-
    5-14-9(2)15-12(10)13/h5,7
    ,17H,3-4,6H2,1-2H3,(H2,13
    ,14,15)/q+1;
    JZRWCGZRTZMZEH-UHFFFAOYSA-N    		 n1c(c(cnc1C)C[n+]2c(c(sc2)CCO)C)N; Cc1nc
    c(C[n+]2csc(CCO)c2C)c(N)n1; Cc1c(sc[n+]1
    Cc2cnc(nc2N)C)CCO    		 3-(4-AMINO-2-METHYL-PYRIMIDIN-5-YLMETHYL)-5-(2-HYDROXY-ETHYL)-4-METHYL-THIAZOL-3-IUM;
    THIAMIN;
    VITAMIN B1
    557 VIF
    CHEMBL4455473    		 4 C28 H38 F N3 O6 InChI=1S/C28H38FN3O6/c1-1
    7(2)26-19(4)9-10-24(34)30
    -11-5-7-18(3)13-21(33)14-
    20(29)15-25-31-22(16-37-2
    5)27(35)32-12-6-8-23(32)2
    8(36)38-26/h5,7,9-10,13,1
    6-17,19-21,23,26,33H,6,8,
    11-12,14-15H2,1-4H3,(H,30
    ,34)/b7-5+,10-9+,18-13+/t
    19-,20-,21-,23-,26-/m1/s1;
    DFSJQGCLWZVMOD-IQIMCDJDSA-N    		 CC(C)[C@H]1OC(=O)[C@H]2CCCN2C(=O)c3coc(C
    [C@H](F)C[C@H](O)/C=C(C)/C=C/CNC(=O)\C=C
    \[C@H]1C)n3; O=C2N1CCCC1C(=O)OC(C(C=CC(=
    O)NCC=CC(=CC(O)CC(F)Cc3nc2co3)C)C)C(C)C;
    CC1C=CC(=O)NCC=CC(=CC(CC(Cc2nc(co2)C(=O
    )N3CCCC3C(=O)OC1C(C)C)F)O)C; C[C@@H]1/C=
    C/C(=O)NC/C=C/C(=C/[C@H](C[C@H](Cc2nc(co
    2)C(=O)N3CCC[C@@H]3C(=O)O[C@@H]1C(C)C)F)
    O)/C; CC(C)[CH]1OC(=O)[CH]2CCCN2C(=O)c3c
    oc(C[CH](F)C[CH](O)C=C(C)C=CCNC(=O)C=C[C
    H]1C)n3    		 Flopristin
    558 VIR
    CHEMBL1236670
    DB01669    		 5 C28 H35 N3 O7 InChI=1S/C28H35N3O7/c1-17
    (2)26-19(4)9-10-24(34)29-
    11-5-7-18(3)13-20(32)14-2
    1(33)15-25-30-22(16-37-25
    )27(35)31-12-6-8-23(31)28
    (36)38-26/h5,7-10,13,16-1
    7,19-20,26,32H,6,11-12,14
    -15H2,1-4H3,(H,29,34)/b7-
    5+,10-9+,18-13+/t19-,20-,
    26-/m1/s1;
    DAIKHDNSXMZDCU-FQTGFAPKSA-N    		 CC1C=CC(=O)NCC=CC(=CC(CC(=O)Cc2nc(co2)C(
    =O)N3CCC=C3C(=O)OC1C(C)C)O)C; CC(C)[CH]1
    OC(=O)C2=CCCN2C(=O)c3coc(CC(=O)C[CH](O)C
    =C(C)C=CCNC(=O)C=C[CH]1C)n3; CC(C)[C@H]1
    OC(=O)C2=CCCN2C(=O)c3coc(CC(=O)C[C@H](O)
    \C=C(C)\C=C\CNC(=O)\C=C\[C@H]1C)n3; C[C@
    @H]1\C=C\C(=O)NC\C=C\C(=C\[C@H](CC(=O)Cc
    2nc(co2)C(=O)N3CCC=C3C(=O)O[C@@H]1C(C)C)
    O)\C; O=C2N1C(=CCC1)C(=O)OC(C(C=CC(=O)NC
    C=CC(=CC(O)CC(=O)Cc3nc2co3)C)C)C(C)C    		 VIRGINIAMYCIN M1
    559 VK0 6 C26 H23 N2 O S InChI=1S/C26H23N2OS/c1-27
    -15-14-20(17-26-28(2)24-6
    -4-5-7-25(24)30-26)22-16-
    19(10-13-23(22)27)18-8-11
    -21(29-3)12-9-18/h4-17H,1
    -3H3/q+1;
    STDKZFOWAXBTNR-UHFFFAOYSA-N    		 COc1ccc(cc1)c2ccc3N(C)C=CC(=C\c4sc5ccccc
    5[n+]4C)/c3c2; COc1ccc(cc1)c1ccc2c(c1)C(
    \C=CN2C)=C\c1sc2ccccc2[n+]1C; C[n+]1c2cc
    ccc2sc1/C=C/3\C=CN(c4c3cc(cc4)c5ccc(cc5)
    OC)C; C[n+]1c2ccccc2sc1C=C3C=CN(c4c3cc(c
    c4)c5ccc(cc5)OC)C; COc1ccc(cc1)c2ccc3N(C
    )C=CC(=Cc4sc5ccccc5[n+]4C)c3c2    		 2-[(~{E})-[6-(4-methoxyphenyl)-1-methyl-quinolin-4-ylidene]methyl]-3-methyl-1,3-benzothiazole
    560 VKI 1 C45 H55 N6 O7 S2 InChI=1S/C45H54N6O7S2/c1-
    50-20-17-33(35-27-32(13-1
    6-37(35)50)31-11-14-34(55
    -2)15-12-31)28-43-51(38-7
    -3-4-8-39(38)60-43)29-42(
    53)47-19-22-57-24-26-58-2
    5-23-56-21-18-46-41(52)10
    -6-5-9-40-44-36(30-59-40)
    48-45(54)49-44/h3-4,7-8,1
    1-17,20,27-28,36,40,44H,5
    -6,9-10,18-19,21-26,29-30
    H2,1-2H3,(H3-,46,47,48,49
    ,52,53,54)/p+1;
    WHIFPTXUSZXQNM-UHFFFAOYSA-O    		 COc1ccc(cc1)c2ccc3N(C)C=CC(=C/c4sc5ccccc
    5[n+]4CC(=O)NCCOCCOCCOCCNC(=O)CCCCC6SCC7
    NC(=O)NC67)\c3c2; COc1ccc(cc1)c2ccc3N(C)
    C=CC(=Cc4sc5ccccc5[n+]4CC(=O)NCCOCCOCCOC
    CNC(=O)CCCCC6SCC7NC(=O)NC67)c3c2; CN1C=C
    C(=Cc2[n+](c3ccccc3s2)CC(=O)NCCOCCOCCOCC
    NC(=O)CCCCC4C5C(CS4)NC(=O)N5)c6c1ccc(c6)
    c7ccc(cc7)OC; CN1C=C/C(=C\c2[n+](c3ccccc
    3s2)CC(=O)NCCOCCOCCOCCNC(=O)CCCCC4C5C(CS
    4)NC(=O)N5)/c6c1ccc(c6)c7ccc(cc7)OC; O=C
    1NC2C(CCCCC(=O)NCCOCCOCCOCCNC(=O)C[n+]3c
    4ccccc4sc3/C=C3\C=CN(C)c4ccc(cc43)c3ccc(
    OC)cc3)SCC2N1    		 3-[2,16-dioxo-20-(2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl)-6,9,12-trioxa-3,15-diazaicosan-1-yl]-2-{(E)-[6-(4-methoxyphenyl)-1-methylquinolin-4(1H)-ylidene]methyl}-1,3-benzothiazol-3-ium
    561 VLR 3 C45 H55 N6 O7 S2 InChI=1S/C45H54N6O7S2/c1-
    50-20-17-33(35-27-32(13-1
    6-37(35)50)31-11-14-34(55
    -2)15-12-31)28-43-51(38-7
    -3-4-8-39(38)60-43)29-42(
    53)47-19-22-57-24-26-58-2
    5-23-56-21-18-46-41(52)10
    -6-5-9-40-44-36(30-59-40)
    48-45(54)49-44/h3-4,7-8,1
    1-17,20,27-28,36,40,44H,5
    -6,9-10,18-19,21-26,29-30
    H2,1-2H3,(H3-,46,47,48,49
    ,52,53,54)/p+1/t36-,40-,4
    4+/m1/s1;
    WHIFPTXUSZXQNM-FPNRCKICSA-O    		 COc1ccc(cc1)c2ccc3N(C)C=CC(=C/c4sc5ccccc
    5[n+]4CC(=O)NCCOCCOCCOCCNC(=O)CCCC[C@H]6
    SC[C@H]7NC(=O)N[C@H]67)\c3c2; CN1C=CC(=C
    c2[n+](c3ccccc3s2)CC(=O)NCCOCCOCCOCCNC(=
    O)CCCCC4C5C(CS4)NC(=O)N5)c6c1ccc(c6)c7cc
    c(cc7)OC; CN1C=CC(=Cc2[n+](c3ccccc3s2)CC
    (=O)NCCOCCOCCOCCNC(=O)CCCC[C@@H]4[C@@H]5
    [C@@H](CS4)NC(=O)N5)c6c1ccc(c6)c7ccc(cc7
    )OC; O=C1NC2C(CCCCC(=O)NCCOCCOCCOCCNC(=O
    )C[n+]3c4ccccc4sc3/C=C3\C=CN(C)c4ccc(cc4
    3)c3ccc(OC)cc3)SCC2N1; COc1ccc(cc1)c2ccc
    3N(C)C=CC(=Cc4sc5ccccc5[n+]4CC(=O)NCCOCC
    OCCOCCNC(=O)CCCC[CH]6SC[CH]7NC(=O)N[CH]6
    7)c3c2    		 3-{2,16-dioxo-20-[(3aS,4R,6aS)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]-6,9,12-trioxa-3,15-diazaicosan-1-yl}-2-{(E)-[6-(4-methoxyphenyl)-1-methylquinolin-4(1H)-ylidene]methyl}-1,3-benzothiazol-3-ium
    562 VTE 4 C22 H22 N2 O6 InChI=1S/C22H22N2O6/c25-1
    6-10-15(11-17(26)21(16)28
    )20(27)19-12-14-9-13(3-4-
    18(14)30-19)22(29)23-5-8-
    24-6-1-2-7-24/h3-4,9-12,2
    5-26,28H,1-2,5-8H2,(H,23,
    29);
    FQUBMOYVKLVEKR-UHFFFAOYSA-N    		 c1cc2c(cc1C(=O)NCCN3CCCC3)cc(o2)C(=O)c4c
    c(c(c(c4)O)O)O; Oc1cc(cc(O)c1O)C(=O)c2oc
    3ccc(cc3c2)C(=O)NCCN4CCCC4    		 ~{N}-(2-pyrrolidin-1-ylethyl)-2-[3,4,5-tris(oxidanyl)phenyl]carbonyl-1-benzofuran-5-carboxamide
    563 VTR 4 C22 H20 Br2 N2 O6 InChI=1S/C22H20Br2N2O6/c2
    3-16-15(17(24)20(29)21(30
    )19(16)28)18(27)14-10-12-
    9-11(3-4-13(12)32-14)22(3
    1)25-5-8-26-6-1-2-7-26/h3
    -4,9-10,28-30H,1-2,5-8H2,
    (H,25,31);
    IZFDDCJWJDARBQ-UHFFFAOYSA-N    		 c1cc2c(cc1C(=O)NCCN3CCCC3)cc(o2)C(=O)c4c
    (c(c(c(c4Br)O)O)O)Br; Oc1c(O)c(Br)c(c(Br
    )c1O)C(=O)c2oc3ccc(cc3c2)C(=O)NCCN4CCCC4    		 2-[2,6-bis(bromanyl)-3,4,5-tris(oxidanyl)phenyl]carbonyl-~{N}-(2-pyrrolidin-1-ylethyl)-1-benzofuran-5-carboxamide
    564 W6F 3 C39 H51 N6 O6 S2 InChI=1S/C39H50N6O6S2/c1-
    27-11-12-29-28(13-16-44(2
    )32(29)23-27)24-37-45(31-
    7-3-4-8-33(31)53-37)25-36
    (47)41-15-18-50-20-22-51-
    21-19-49-17-14-40-35(46)1
    0-6-5-9-34-38-30(26-52-34
    )42-39(48)43-38/h3-4,7-8,
    11-13,16,23-24,30,34,38H,
    5-6,9-10,14-15,17-22,25-2
    6H2,1-2H3,(H3-,40,41,42,4
    3,46,47,48)/p+1/t30-,34-,
    38?/m0/s1;
    OPDJCBUXWAHTAM-PJXAABHXSA-O    		 Cc1ccc2c(c1)N(C=CC2=Cc3[n+](c4ccccc4s3)C
    C(=O)NCCOCCOCCOCCNC(=O)CCCCC5C6C(CS5)NC(
    =O)N6)C; Cc1ccc\2c(c1)N(C=C/C2=C\c3[n+](
    c4ccccc4s3)CC(=O)NCCOCCOCCOCCNC(=O)CCCC[
    C@H]5[C@@H]6[C@H](CS5)NC(=O)N6)C; CN1C=C
    C(=Cc2sc3ccccc3[n+]2CC(=O)NCCOCCOCCOCCNC
    (=O)CCCC[CH]4SC[CH]5NC(=O)N[CH]45)c6ccc(
    C)cc16; O=C1NC2C(CCCCC(=O)NCCOCCOCCOCCNC
    (=O)C[n+]3c4ccccc4sc3/C=C3\C=CN(C)c4cc(C
    )ccc43)SCC2N1; CN1C=CC(=C\c2sc3ccccc3[n+
    ]2CC(=O)NCCOCCOCCOCCNC(=O)CCCC[C@@H]4SC[
    C@@H]5NC(=O)N[C@H]45)/c6ccc(C)cc16    		 2-[(E)-(1,7-dimethylquinolin-4(1H)-ylidene)methyl]-3-{2,16-dioxo-20-[(3aR,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]-6,9,12-trioxa-3,15-diazaicosan-1-yl}-1,3-benzothiazol-3-ium
    565 WC9 6 C25 H42 N2 O6 S InChI=1S/C25H42N2O6S/c1-1
    3(2)10-15-7-8-32-22-16(11
    -15)12-26-18(22)24(31)27-
    17-14(3)6-4-5-9-34-25-21(
    30)19(28)20(29)23(17)33-2
    5/h4,6,13-23,25-26,28-30H
    ,5,7-12H2,1-3H3,(H,27,31)
    /b6-4-/t14-,15+,16+,17-,1
    8+,19+,20-,21-,22-,23-,25
    -/m1/s1;
    GMONVEGLHZWYNO-JBYNEVPESA-N    		 CC(C)C[CH]1CCO[CH]2[CH](CN[CH]2C(=O)N[CH
    ]3[CH](C)C=CCCS[CH]4O[CH]3[CH](O)[CH](O)
    [CH]4O)C1; CC1C=CCCSC2C(C(C(C(C1NC(=O)C3
    C4C(CC(CCO4)CC(C)C)CN3)O2)O)O)O; CC(C)C[
    C@@H]1CCO[C@@H]2[C@H](CN[C@@H]2C(=O)N[C@
    @H]3[C@H](C)\C=C/CCS[C@H]4O[C@H]3[C@H](O
    )[C@H](O)[C@H]4O)C1; C[C@@H]1/C=C\CCS[C@
    @H]2[C@@H]([C@H]([C@H]([C@@H]([C@@H]1NC(
    =O)[C@@H]3[C@H]4[C@@H](C[C@@H](CCO4)CC(C
    )C)CN3)O2)O)O)O; CC(C)CC1CC2CNC(C2OCC1)C
    (=O)NC1C2OC(SCCC=CC1C)C(O)C(O)C2O    		 (4S,5aS,8S,8aR)-4-(2-methylpropyl)-N-[(1R,5Z,7R,8R,9R,10R,11S,12R)-10,11,12-trihydroxy-7-methyl-13-oxa-2-thiabicyclo[7.3.1]tridec-5-en-8-yl]octahydro-2H-oxepino[2,3-c]pyrrole-8-carboxamide (non-preferred name)
    566 WCP 2 C26 H26 F N5 O5 InChI=1S/C26H26FN5O5/c27-
    16-10-28-17-2-4-20(34)32-
    13-26(35,21(16)22(17)32)1
    2-25-7-5-24(6-8-25,14-37-
    25)29-9-15-1-3-18-23(30-1
    5)31-19(33)11-36-18/h1-4,
    10,29,35H,5-9,11-14H2,(H,
    30,31,33)/t24-,25-,26-/m0
    /s1;
    XTHQMKOHGLBSON-GSDHBNRESA-N    		 c1cc2c(nc1CNC34CCC(CC3)(OC4)C[C@@]5(CN6c
    7c5c(cnc7C=CC6=O)F)O)NC(=O)CO2; O[C@]1(C
    N2C(=O)C=Cc3ncc(F)c1c23)CC45CCC(CC4)(CO5
    )NCc6ccc7OCC(=O)Nc7n6; O=C5C=Cc7ncc(c6C(
    O)(CC21OCC(CC1)(CC2)NCc4nc3NC(=O)COc3cc4
    )CN5c67)F; c1cc2c(nc1CNC34CCC(CC3)(OC4)C
    C5(CN6c7c5c(cnc7C=CC6=O)F)O)NC(=O)CO2; O
    [C]1(CN2C(=O)C=Cc3ncc(F)c1c23)CC45CCC(CC
    4)(CO5)NCc6ccc7OCC(=O)Nc7n6    		 (4R)-3-fluoro-4-hydroxy-4-{[(1r,4R)-4-{[(3-oxo-3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-6-yl)methyl]amino}-2-oxabicyclo[2.2.2]oct-1-yl]methyl}-4,5-dihydro-7H-pyrrolo[3,2,1-de][1,5]naphthyridin-7-one
    567 WDP 2 C61 H102 N4 O20 S InChI=1S/C61H102N4O20S/c1
    -32(2)25-45(66)81-51-39(9
    )50(34(4)30-77-58-54(75-1
    8)53(74-17)47(67)42(12)80
    -58)83-56(70)41(11)52(82-
    46-26-35(5)65(16)29-37(7)
    78-46)38(8)49(84-57-48(68
    )44(64-76-19)27-36(6)79-5
    7)33(3)28-61(15,55(69)40(
    51)10)85-59(71)63-60(13,1
    4)31-62-86(72,73)43-23-21
    -20-22-24-43/h20-24,32-42
    ,46-54,57-58,62,67-68H,25
    -31H2,1-19H3,(H,63,71)/b6
    4-44+/t33-,34-,35+,36+,37
    -,38+,39-,40+,41+,42+,46-
    ,47+,48+,49-,50+,51+,52-,
    53+,54+,57-,58+,61-/m0/s1;
    IXJRUHKGLMWLLP-XMRFQGNKSA-N    		 CON=C1C[CH](C)O[CH](O[CH]2[CH](C)C[C](C)
    (OC(=O)NC(C)(C)CN[S](=O)(=O)c3ccccc3)C(=
    O)[CH](C)[CH](OC(=O)CC(C)C)[CH](C)[CH](O
    C(=O)[CH](C)[CH](O[CH]4C[CH](C)N(C)C[CH]
    (C)O4)[CH]2C)[CH](C)CO[CH]5O[CH](C)[CH](
    O)[CH](OC)[CH]5OC)[CH]1O; CO\N=C1/C[C@@H
    ](C)O[C@@H](O[C@H]2[C@@H](C)C[C@](C)(OC(
    =O)NC(C)(C)CN[S](=O)(=O)c3ccccc3)C(=O)[C
    @H](C)[C@H](OC(=O)CC(C)C)[C@@H](C)[C@H](
    OC(=O)[C@H](C)[C@@H](O[C@H]4C[C@@H](C)N(
    C)C[C@H](C)O4)[C@@H]2C)[C@@H](C)CO[C@@H]
    5O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]5OC)[C
    @@H]1O; CC1CC(OC(CN1C)C)OC2C(C(C(CC(C(=O
    )C(C(C(C(OC(=O)C2C)C(C)COC3C(C(C(C(O3)C)
    O)OC)OC)C)OC(=O)CC(C)C)C)(C)OC(=O)NC(C)(
    C)CNS(=O)(=O)c4ccccc4)C)OC5C(C(=NOC)CC(O
    5)C)O)C; C[C@@H]1C[C@@H](O[C@H](CN1C)C)O
    [C@H]2[C@@H]([C@H]([C@H](C[C@](C(=O)[C@@
    H]([C@@H]([C@H]([C@H](OC(=O)[C@@H]2C)[C@
    @H](C)CO[C@H]3[C@@H]([C@@H]([C@@H]([C@H]
    (O3)C)O)OC)OC)C)OC(=O)CC(C)C)C)(C)OC(=O)
    NC(C)(C)CNS(=O)(=O)c4ccccc4)C)O[C@H]5[C@
    @H](C(=NOC)C[C@H](O5)C)O)C; CC3C(OC1C(C(
    /CC(C)O1)=N/OC)O)C(C(C(C(=O)OC(C(C(C(C(C
    (C)(OC(=O)NC(C)(CNS(c2ccccc2)(=O)=O)C)C3
    )=O)C)OC(=O)CC(C)C)C)C(C)COC4C(C(C(C(C)O
    4)O)OC)OC)C)OC5OC(CN(C(C5)C)C)C)C    		 Sequanamycin 9
    568 WIN
    CHEMBL509895
    ZINC000030726685    		 1 C28 H36 O11 InChI=1S/C28H36O11/c1-11(
    2)12(3)7-17(30)39-20-22-2
    7-10-37-28(22,25(35)36-6)
    23(33)19(32)21(27)26(5)9-
    15(29)18(31)13(4)14(26)8-
    16(27)38-24(20)34/h7,11,1
    4,16,19-23,31-33H,8-10H2,
    1-6H3/b12-7+/t14-,16+,19+
    ,20+,21+,22+,23-,26-,27+,
    28-/m0/s1;
    IRQXZTBHNKVIRL-GOTQHHPNSA-N    		 COC(=O)[C]12OC[C]34[CH](C[CH]5C(=C(O)C(=
    O)C[C]5(C)[CH]3[CH](O)[CH]1O)C)OC(=O)[CH
    ](OC(=O)C=C(C)C(C)C)[CH]24; CC1=C(C(=O)C
    C2(C1CC3C45C2C(C(C(C4C(C(=O)O3)OC(=O)C=C
    (C)C(C)C)(OC5)C(=O)OC)O)O)C)O; COC(=O)[C
    @@]12OC[C@@]34[C@@H](C[C@H]5C(=C(O)C(=O)
    C[C@]5(C)[C@H]3[C@@H](O)[C@@H]1O)C)OC(=O
    )[C@H](OC(=O)\C=C(C)\C(C)C)[C@@H]24; O=C
    (OC)C15OCC24C1C(OC(=O)\C=C(/C)C(C)C)C(=O
    )OC2CC3C(=C(O)C(=O)CC3(C)C4C(O)C5O)C; CC
    1=C(C(=O)C[C@]2([C@H]1C[C@@H]3[C@]45[C@@
    H]2[C@H]([C@@H]([C@]([C@@H]4[C@H](C(=O)O
    3)OC(=O)/C=C(\C)/C(C)C)(OC5)C(=O)OC)O)O)
    C)O    		 methyl (5beta,7alpha,9beta,10alpha,11alpha,12alpha,13beta,15alpha)-15-{[(2E)-3,4-dimethylpent-2-enoyl]oxy}-3,11,12-trihydroxy-2,16-dioxo-13,20-epoxypicras-3-en-21-oate;
    Bruceantin;
    Picras-3-en-21-oic acid;
    (11beta,12alpha,15beta)-15-[(3,4-Dimethyl-1-oxo-2-pentenyl)oxy]-13,20-epoxy-3,11,12-trihydroxy-2,16-dioxopicras-3-en-21-oic acid methyl ester
    569 WV3 1 C15 H23 N O4 InChI=1S/C15H23NO4/c1-8-3
    -9(2)15(20)11(4-8)12(17)5
    -10-6-13(18)16-14(19)7-10
    /h8-12,17H,3-7H2,1-2H3,(H
    ,16,18,19);
    YPHMISFOHDHNIV-UHFFFAOYSA-N    		 C[C@@H]1C[C@H](C)C(=O)[C@@H](C1)[C@H](O)
    CC2CC(=O)NC(=O)C2; O=C1CC(CC(O)C2CC(C)CC
    (C)C2=O)CC(=O)N1; C[C@@H]1C[C@@H](C(=O)[
    C@@H](C1)[C@@H](CC2CC(=O)NC(=O)C2)O)C; C
    C1CC(C(=O)C(C1)C(CC2CC(=O)NC(=O)C2)O)C;
    C[CH]1C[CH](C)C(=O)[CH](C1)[CH](O)CC2CC(
    =O)NC(=O)C2    		 4-{(2R)-2-[(1R,3S,5S)-3,5-dimethyl-2-oxocyclohexyl]-2-hydroxyethyl}piperidine-2,6-dione
    570 WZW 4 C23 H30 N13 O13 P2 InChI=1S/C23H30N13O13P2/c
    24-16-10-17(28-5-27-16)33
    (6-29-10)20-14(39)12(37)8
    (48-20)3-46-50(42,43)35-1
    -2-36(23(35)26)51(44,45)4
    7-4-9-13(38)15(40)21(49-9
    )34-7-30-11-18(34)31-22(2
    5)32-19(11)41/h1-2,5-9,12
    -15,20-21,37-40H,3-4,26H2
    ,(H,42,43)(H,44,45)(H2,24
    ,27,28)(H3,25,31,32,41)/t
    8-,9-,12-,13-,14-,15-,20-
    ,21-/m1/s1;
    UTMQQHPBLGAUQK-NAGRZYTCSA-N    		 c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)([N]
    4=C(N(C=C4)P(=O)(O)OCC5C(C(C(O5)n6cnc7c6
    N=C(NC7=O)N)O)O)N)O)O)O)N; c1nc(c2c(n1)n
    (cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O
    )([N]4=C(N(C=C4)P(=O)(O)OC[C@@H]5[C@H]([
    C@H]([C@@H](O5)n6cnc7c6N=C(NC7=O)N)O)O)N
    )O)O)O)N; NC1=Nc2n(cnc2C(=O)N1)[CH]3O[CH
    ](CO[P](O)(=O)n4cc[n](c4N)[P](O)(=O)OC[C
    H]5O[CH]([CH](O)[CH]5O)n6cnc7c(N)ncnc67)
    [CH](O)[CH]3O; NC1=Nc2n(cnc2C(=O)N1)[C@@
    H]3O[C@H](CO[P](O)(=O)n4cc[n](c4N)[P](O)
    (=O)OC[C@H]5O[C@H]([C@H](O)[C@@H]5O)n6cn
    c7c(N)ncnc67)[C@@H](O)[C@H]3O    		 [(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-[2-azanyl-3-[[(2~{R},3~{S},4~{R},5~{R})-5-(2-azanyl-6-oxidanylidene-1~{H}-purin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]imidazol-1-yl]phosphinic acid
    571 X1K 2 C20 H31 N O4 InChI=1S/C20H31NO4/c1-11-
    13(9-15(23)12-8-17(24)21-
    18(12)25)20(4)7-5-6-19(2,
    3)16(20)10-14(11)22/h12-1
    6,22-23H,1,5-10H2,2-4H3,(
    H,21,24,25)/t12-,13+,14+,
    15+,16+,20-/m1/s1;
    PPQGMYUYEYHPEL-ZVZFHZCBSA-N    		 CC1(CCCC2(C1CC(C(=C)C2CC(C3CC(=O)NC3=O)O
    )O)C)C; CC1(C)CCC[C]2(C)[CH](C[CH](O)[CH
    ]3CC(=O)NC3=O)C(=C)[CH](O)C[CH]12; CC1(C
    )CCC[C@]2(C)[C@@H](C[C@H](O)[C@H]3CC(=O)
    NC3=O)C(=C)[C@@H](O)C[C@@H]12; C[C@]12CC
    CC([C@@H]1C[C@@H](C(=C)[C@@H]2C[C@@H]([C
    @H]3CC(=O)NC3=O)O)O)(C)C    		 (3~{R})-3-[(1~{S})-2-[(1~{R},3~{S},4~{a}~{S},8~{a}~{S})-5,5,8~{a}-trimethyl-2-methylidene-3-oxidanyl-3,4,4~{a},6,7,8-hexahydro-1~{H}-naphthalen-1-yl]-1-oxidanyl-ethyl]pyrrolidine-2,5-dione
    572 X5R 2 C15 H12 F2 N2 O4 InChI=1S/C15H12F2N2O4/c1-
    19-12(3-4-13(20)23-2)18-1
    1(15(19)22)7-8-5-9(16)14(
    21)10(17)6-8/h3-7,21H,1-2
    H3/b4-3+,11-7-;
    LXQQJPJEYBZZSO-ZDVGJPJSSA-N    		 CN1C(=N/C(=C\c2cc(c(c(c2)F)O)F)/C1=O)/C=
    C/C(=O)OC; O=C1C(=C\c2cc(F)c(O)c(F)c2)\N
    =C(/C=C/C(=O)OC)N1C; COC(=O)\C=C\C1=NC(=
    C\c2cc(F)c(O)c(F)c2)/C(=O)N1C; COC(=O)C=
    CC1=NC(=Cc2cc(F)c(O)c(F)c2)C(=O)N1C; CN1
    C(=NC(=Cc2cc(c(c(c2)F)O)F)C1=O)C=CC(=O)O
    C    		 methyl (2E)-3-{(4Z)-4-[(3,5-difluoro-4-hydroxyphenyl)methylidene]-1-methyl-5-oxo-4,5-dihydro-1H-imidazol-2-yl}prop-2-enoate
    573 XAN
    CHEMBL1424
    DB02134
    ZINC000013517187    		 7 C5 H4 N4 O2 InChI=1S/C5H4N4O2/c10-4-2
    -3(7-1-6-2)8-5(11)9-4/h1H
    ,(H3,6,7,8,9,10,11);
    LRFVTYWOQMYALW-UHFFFAOYSA-N    		 O=C1NC(=O)c2nc[nH]c2N1; c1[nH]c2c(n1)C(=
    O)NC(=O)N2; O=C2c1ncnc1NC(=O)N2    		 XANTHINE
    574 XBI 2 C21 H33 N O4 InChI=1S/C21H33NO4/c1-11-
    9-20(3,4)17-8-15(23)12(2)
    14(21(17,5)10-11)7-16(24)
    13-6-18(25)22-19(13)26/h1
    1,13-17,23-24H,2,6-10H2,1
    ,3-5H3,(H,22,25,26)/t11-,
    13+,14-,15-,16-,17-,21+/m
    0/s1;
    QJMIOMDKNQXZMN-LYGYNGHHSA-N    		 C[C@@H]1C[C@]2([C@@H](C[C@@H](C(=C)[C@@H
    ]2C[C@@H]([C@H]3CC(=O)NC3=O)O)O)C(C1)(C)
    C)C; CC1CC(C2CC(C(=C)C(C2(C1)C)CC(C3CC(=
    O)NC3=O)O)O)(C)C; C[C@H]1CC(C)(C)[C@@H]2
    C[C@H](O)C(=C)[C@H](C[C@H](O)[C@H]3CC(=O
    )NC3=O)[C@@]2(C)C1; C[CH]1CC(C)(C)[CH]2C
    [CH](O)C(=C)[CH](C[CH](O)[CH]3CC(=O)NC3=
    O)[C]2(C)C1    		 (3~{R})-3-[(1~{S})-2-[(1~{R},3~{S},4~{a}~{S},7~{S},8~{a}~{S})-5,5,7,8~{a}-tetramethyl-2-methylidene-3-oxidanyl-3,4,4~{a},6,7,8-hexahydro-1~{H}-naphthalen-1-yl]-1-oxidanyl-ethyl]pyrrolidine-2,5-dione
    575 XXX
    CHEMBL427409
    DB04808
    ZINC000004095654    		 8 C12 H26 N4 O6 InChI=1S/C12H26N4O6/c13-2
    -5-8(18)9(19)6(16)12(21-5
    )22-11-4(15)1-3(14)7(17)1
    0(11)20/h3-12,17-20H,1-2,
    13-16H2/t3-,4+,5-,6-,7+,8
    -,9-,10-,11-,12-/m1/s1;
    SYJXFKPQNSDJLI-HKEUSBCWSA-N    		 NC[CH]1O[CH](O[CH]2[CH](N)C[CH](N)[CH](O
    )[CH]2O)[CH](N)[CH](O)[CH]1O; C1C(C(C(C(
    C1N)OC2C(C(C(C(O2)CN)O)O)N)O)O)N; NC[C@H
    ]1O[C@H](O[C@@H]2[C@@H](N)C[C@@H](N)[C@H
    ](O)[C@H]2O)[C@H](N)[C@@H](O)[C@@H]1O; O
    (C1C(O)C(O)C(N)CC1N)C2OC(C(O)C(O)C2N)CN;
    C1[C@H]([C@@H]([C@H]([C@@H]([C@H]1N)O[C
    @@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CN)O)O
    )N)O)O)N    		 (1R,2R,3S,4R,6S)-4,6-diamino-2,3-dihydroxycyclohexyl 2,6-diamino-2,6-dideoxy-alpha-D-glucopyranoside;
    (2R,3S,4R,5R,6R)-6-((1R,2R,3S,4R,6S)-4,6-DIAMINO-2,3-DIHYDROXYCYCLOHEXYLOXY)-5-AMINO-2-(AMINOMETHYL)-TETRAHYDRO-2H-PYRA N-3,4-DIOL;
    NEOMYCIN A;
    NEAMINE;
    (1R,2R,3S,4R,6S)-4,6-diamino-2,3-dihydroxycyclohexyl 2,6-diamino-2,6-dideoxy-alpha-D-glucoside;
    (1R,2R,3S,4R,6S)-4,6-diamino-2,3-dihydroxycyclohexyl 2,6-diamino-2,6-dideoxy-D-glucoside;
    (1R,2R,3S,4R,6S)-4,6-diamino-2,3-dihydroxycyclohexyl 2,6-diamino-2,6-dideoxy-glucoside
    576 Y53 2 C22 H27 N5 O2 InChI=1S/C22H27N5O2/c1-21
    (2)10-16(11-22(3,4)27-21)
    29-20-8-7-18(25-26-20)17-
    6-5-14(9-19(17)28)15-12-2
    3-24-13-15/h5-9,12-13,16,
    27-28H,10-11H2,1-4H3,(H,2
    3,24);
    STWTUEAWRAIWJG-UHFFFAOYSA-N    		 CC1(CC(CC(N1)(C)C)Oc2ccc(nn2)c3ccc(cc3O)
    c4c[nH]nc4)C; CC1(C)CC(CC(C)(C)N1)Oc2ccc
    (nn2)c3ccc(cc3O)c4c[nH]nc4    		 Branaplam;
    5-(1~{H}-pyrazol-4-yl)-2-[6-(2,2,6,6-tetramethylpiperidin-4-yl)oxypyridazin-3-yl]phenol
    577 Y59 2 C22 H24 N7 O InChI=1S/C22H24N7O/c1-14-
    9-18(26-29-11-15(2)24-21(
    14)29)17-10-20(30)28-12-1
    6(3-4-19(28)25-17)27-8-7-
    23-22(13-27)5-6-22/h3-4,9
    -12,23H,5-8,13H2,1-2H3,(H
    ,25,30);
    WUBACWPUEMOWBL-UHFFFAOYSA-N    		 Cc1cc(nn2c1nc(c2)C)C3=CC(=O)[N]4=C(N3)C=
    CC(=C4)N5CCNC6(C5)CC6; Cc1cn2nc(cc(C)c2n
    1)C3=CC(=O)[n]4cc(ccc4N3)N5CCNC6(CC6)C5    		 7-(4,7-diazaspiro[2.5]octan-7-yl)-2-(2,8-dimethylimidazo[1,2-b]pyridazin-6-yl)-1~{H}-pyrido[1,2-a]pyrimidin-4-one
    578 Y7K 2 C22 H41 N3 O8 InChI=1S/C22H41N3O8/c1-12
    -10-21(28,11-25-7-4-13-5-
    8-30-9-6-13)22(29)20(31-1
    2)32-19-17(27)14(23-2)16(
    26)15(24-3)18(19)33-22/h1
    2-20,23-29H,4-11H2,1-3H3/
    t12-,14-,15+,16+,17+,18-,
    19-,20+,21-,22-/m1/s1;
    LKCDGONKFJKONL-WUYRLSBSSA-N    		 C[C@@H]1C[C@]([C@]2([C@@H](O1)O[C@@H]3[C
    @H]([C@@H]([C@@H]([C@@H]([C@H]3O2)NC)O)N
    C)O)O)(CNCCC4CCOCC4)O; CN[C@@H]1[C@H](O)
    [C@H](NC)[C@H]2O[C@]3(O)[C@@H](O[C@H](C)
    C[C@@]3(O)CNCCC4CCOCC4)O[C@@H]2[C@H]1O;
    CN[CH]1[CH](O)[CH](NC)[CH]2O[C]3(O)[CH](
    O[CH](C)C[C]3(O)CNCCC4CCOCC4)O[CH]2[CH]1
    O; CC1OC2OC3C(OC2(O)C(O)(CNCCC2CCOCC2)C1
    )C(NC)C(O)C(NC)C3O; CC1CC(C2(C(O1)OC3C(C
    (C(C(C3O2)NC)O)NC)O)O)(CNCCC4CCOCC4)O    		 (2R,4R,4aS,5aR,6S,7S,8R,9S,9aR,10aS)-2-methyl-6,8-bis(methylamino)-4-({[2-(oxan-4-yl)ethyl]amino}methyl)octahydro-2H-pyrano[2,3-b][1,4]benzodioxine-4,4a,7,9(10aH)-tetrol
    579 YAT 3 C29 H40 N2 O4 InChI=1S/C29H40N2O4/c1-6-
    18-17-31-10-8-20-14-27(33
    -3)29(35-5)16-23(20)25(31
    )12-21(18)11-24-22-15-28(
    34-4)26(32-2)13-19(22)7-9
    -30-24/h13-16,18,21,24-25
    ,30H,6-12,17H2,1-5H3/t18-
    ,21-,24+,25-/m0/s1;
    AUVVAXYIELKVAI-CKBKHPSWSA-N    		 CC[C@H]1CN2CCc3cc(c(cc3[C@@H]2C[C@@H]1C[
    C@@H]4c5cc(c(cc5CCN4)OC)OC)OC)OC; CC[C@H
    ]1CN2CCc3cc(OC)c(OC)cc3[C@@H]2C[C@@H]1C[
    C@H]4NCCc5cc(OC)c(OC)cc45; CCC1CN2CCc3cc
    (c(cc3C2CC1CC4c5cc(c(cc5CCN4)OC)OC)OC)OC
    ; CC[CH]1CN2CCc3cc(OC)c(OC)cc3[CH]2C[CH]
    1C[CH]4NCCc5cc(OC)c(OC)cc45; COc1cc2CCNC
    (CC3CC4c5cc(OC)c(OC)cc5CCN4CC3CC)c2cc1OC    		 emetine;
    (2S,3R,11bS)-2-[[(1R)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]methyl]-3-ethyl-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizine
    580 YB3 2 C21 H21 F N6 InChI=1S/C21H21FN6/c1-14-
    12-28-13-16(10-18(22)21(2
    8)24-14)20-23-11-15-9-17(
    3-4-19(15)25-20)27-7-5-26
    (2)6-8-27/h3-4,9-13H,5-8H
    2,1-2H3;
    BAUHPLMKUXWNJQ-UHFFFAOYSA-N    		 CN1CCN(CC1)c2ccc3nc(ncc3c2)c4cn5cc(C)nc5
    c(F)c4; Cc1cn2cc(cc(c2n1)F)c3ncc4cc(ccc4
    n3)N5CCN(CC5)C    		 2-(8-fluoranyl-2-methyl-imidazo[1,2-a]pyridin-6-yl)-6-(4-methylpiperazin-1-yl)quinazoline
    581 YMZ
    CHEMBL411329
    ZINC000000897089    		 2 C17 H16 F6 N2 O InChI=1S/C17H16F6N2O/c18-
    16(19,20)11-5-3-4-9-10(15
    (26)12-6-1-2-7-24-12)8-13
    (17(21,22)23)25-14(9)11/h
    3-5,8,12,15,24,26H,1-2,6-
    7H2/t12-,15+/m0/s1;
    XEEQGYMUWCZPDN-SWLSCSKDSA-N    		 c1cc2c(cc(nc2c(c1)C(F)(F)F)C(F)(F)F)C(C3
    CCCCN3)O; c1cc2c(cc(nc2c(c1)C(F)(F)F)C(F
    )(F)F)[C@H]([C@@H]3CCCCN3)O; O[CH]([CH]1
    CCCCN1)c2cc(nc3c2cccc3C(F)(F)F)C(F)(F)F;
    O[C@@H]([C@@H]1CCCCN1)c2cc(nc3c2cccc3C(
    F)(F)F)C(F)(F)F    		 (11R,12S)- Mefloquine
    582 YO3 2 C21 H19 N2 O InChI=1S/C21H19N2O/c1-22-
    15-14-16(17-9-3-4-10-18(1
    7)22)8-7-13-21-23(2)19-11
    -5-6-12-20(19)24-21/h3-15
    H,1-2H3/q+1;
    VHMUTYCKXYROKA-UHFFFAOYSA-N    		 C[n+]1c2ccccc2oc1C=CC=C3C=CN(c4c3cccc4)C
    ; CN1C=C\C(=C/C=C/c2oc3ccccc3[n+]2C)c4cc
    ccc14; C[n+]1c2ccccc2oc1/C=C/C=C/3\C=CN(
    c4c3cccc4)C; CN1C=CC(=CC=Cc2oc3ccccc3[n+
    ]2C)c4ccccc14; CN2C=CC(c1c2cccc1)=[C@H][
    C@H]=[C@H]c3[n+](c4c(o3)cccc4)C    		 YO3-biotin;
    3-methyl-2-[(1E,3E)-3-(1-methylquinolin-4(1H)-ylidene)prop-1-en-1-yl]-1,3-benzoxazol-3-ium
    583 YQM
    CHEMBL4597183
    ZINC000200151468    		 10 C27 H31 F N4 O8 InChI=1S/C27H31FN4O8/c1-3
    1(2)20-13-8-11-7-12-14(28
    )9-15(30-16(33)10-32-5-3-
    4-6-32)21(34)18(12)22(35)
    17(11)24(37)27(13,40)25(3
    8)19(23(20)36)26(29)39/h9
    ,11,13,20,34-35,38,40H,3-
    8,10H2,1-2H3,(H2,29,39)(H
    ,30,33)/t11-,13-,20-,27-/
    m0/s1;
    AKLMFDDQCHURPW-ISIOAQNYSA-N    		 CN(C)[CH]1[CH]2C[CH]3Cc4c(F)cc(NC(=O)CN5
    CCCC5)c(O)c4C(=C3C(=O)[C]2(O)C(=C(C(N)=O
    )C1=O)O)O; O=C(Nc1cc(F)c2CC3CC4C(N(C)C)C
    (=O)C(C(N)=O)=C(O)C4(O)C(=O)C3=C(O)c2c1O
    )CN1CCCC1; CN(C)[C@H]1[C@@H]2C[C@@H]3Cc4
    c(F)cc(NC(=O)CN5CCCC5)c(O)c4C(=C3C(=O)[C
    @]2(O)C(=C(C(N)=O)C1=O)O)O; CN(C)[C@H]1[
    C@@H]2C[C@@H]3Cc4c(cc(c(c4C(=C3C(=O)[C@@
    ]2(C(=C(C1=O)C(=O)N)O)O)O)O)NC(=O)CN5CCC
    C5)F; CN(C)C1C2CC3Cc4c(cc(c(c4C(=C3C(=O)
    C2(C(=C(C1=O)C(=O)N)O)O)O)O)NC(=O)CN5CCC
    C5)F    		 Eravacycline
    584 YRW
    ZINC000030678199    		 1 C6 H7 N3 O InChI=1S/C6H7N3O/c7-5-3-9
    -2-1-4(5)6(8)10/h1-3H,7H2
    ,(H2,8,10);
    MRZUGOPPUMNHGA-UHFFFAOYSA-N    		 c1cncc(c1C(=O)N)N; NC(=O)c1ccncc1N; O=C(
    N)c1ccncc1N    		 3-aminopyridine-4-carboxamide
    585 YXM 2 C32 H35 N2 O5 P InChI=1S/C32H35N2O5P/c35-
    24-30(32(37)25-19-21-26(2
    2-20-25)34(38)39)33-31(36
    )18-10-11-23-40(27-12-4-1
    -5-13-27,28-14-6-2-7-15-2
    8)29-16-8-3-9-17-29/h1-9,
    12-17,19-22,30,32,35,37,4
    0H,10-11,18,23-24H2,(H,33
    ,36)/t30-,32-/m1/s1;
    QTBIPHCDEMVXOU-XLJNKUFUSA-N    		 OC[CH](NC(=O)CCCC[PH](c1ccccc1)(c2ccccc2
    )c3ccccc3)[CH](O)c4ccc(cc4)[N+]([O-])=O;
    c1ccc(cc1)P(CCCCC(=O)N[C@H](CO)[C@@H](c
    2ccc(cc2)[N+](=O)[O-])O)(c3ccccc3)c4cccc
    c4; [O-][N+](=O)c1ccc(cc1)C(O)C(CO)NC(=O
    )CCCCP(c1ccccc1)(c1ccccc1)c1ccccc1; c1cc
    c(cc1)P(CCCCC(=O)NC(CO)C(c2ccc(cc2)[N+](
    =O)[O-])O)(c3ccccc3)c4ccccc4; OC[C@@H](N
    C(=O)CCCC[PH](c1ccccc1)(c2ccccc2)c3ccccc
    3)[C@H](O)c4ccc(cc4)[N+]([O-])=O    		 N-[(1R,2R)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]-5-(triphenyl-lambda~5~-phosphanyl)pentanamide
    586 Z2V 1 C22 H28 N2 O5 InChI=1S/C22H28N2O5/c1-13
    -11-22(2,24-21(29)15-6-4-
    3-5-7-15)12-16(20(13)28)1
    7(25)8-14-9-18(26)23-19(2
    7)10-14/h3-7,13-14,16-17,
    25H,8-12H2,1-2H3,(H,24,29
    )(H,23,26,27)/t13-,16-,17
    +,22+/m0/s1;
    HNMIURKVBYLOSU-NYGMARBTSA-N    		 CC1CC(CC(C1=O)C(CC2CC(=O)NC(=O)C2)O)(C)N
    C(=O)c3ccccc3; C[C@H]1C[C@@](C[C@H](C1=O
    )[C@@H](CC2CC(=O)NC(=O)C2)O)(C)NC(=O)c3c
    cccc3; C[C@H]1C[C@](C)(C[C@@H]([C@H](O)C
    C2CC(=O)NC(=O)C2)C1=O)NC(=O)c3ccccc3; C[
    CH]1C[C](C)(C[CH]([CH](O)CC2CC(=O)NC(=O)
    C2)C1=O)NC(=O)c3ccccc3; O=C1CC(CC(O)C2CC
    (C)(NC(=O)c3ccccc3)CC(C)C2=O)CC(=O)N1    		 N-[(1R,3S,4R,5S)-3-{(1R)-2-[(2R,4r,6S)-2,6-dihydroxypiperidin-4-yl]-1-hydroxyethyl}-4-hydroxy-1,5-dimethylcyclohexyl]benzamide
    587 ZAN
    ZINC000034177510    		 2 C10 H17 N6 O12 P3 InChI=1S/C10H17N6O12P3/c1
    1-8-5-9(13-2-12-8)16(3-14
    -5)10-7(18)6(17)4(27-10)1
    -26-29(19,20)15-30(21,22)
    28-31(23,24)25/h2-4,6-7,1
    0,17-18H,1H2,(H2,11,12,13
    )(H2,23,24,25)(H3,15,19,2
    0,21,22)/t4-,6-,7-,10-/m1
    /s1;
    WUPFAKUEHUVIDK-KQYNXXCUSA-N    		 c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C
    @H](O3)COP(=O)(NP(=O)(O)OP(=O)(O)O)O)O)O
    )N; c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)
    (NP(=O)(O)OP(=O)(O)O)O)O)O)N; Nc1ncnc2n(
    cnc12)[C@@H]3O[C@H](CO[P](O)(=O)N[P](O)(
    =O)O[P](O)(O)=O)[C@@H](O)[C@H]3O; Nc1ncn
    c2n(cnc12)[CH]3O[CH](CO[P](O)(=O)N[P](O)
    (=O)O[P](O)(O)=O)[CH](O)[CH]3O; O=P(O)(O
    )OP(=O)(O)NP(=O)(O)OCC3OC(n2cnc1c(ncnc12
    )N)C(O)C3O    		 5'-O-[(S)-hydroxy{[(S)-hydroxy(phosphonooxy)phosphoryl]amino}phosphoryl]adenosine
    588 ZBA
    ZINC000058649583    		 2 C24 H32 O9 InChI=1S/C24H32O9/c1-12(2
    )7-18(27)32-16-9-23(10-29
    -14(4)25)17(8-13(16)3)33-
    21-19(28)20(31-15(5)26)22
    (23,6)24(21)11-30-24/h8,1
    6-17,19-21,28H,1,7,9-11H2
    ,2-6H3/t16-,17+,19+,20+,2
    1+,22+,23+,24-/m0/s1;
    JESYGVLQSIZOBZ-QYWOHJEZSA-N    		 CC1=C[C@@H]2[C@](C[C@@H]1OC(=O)CC(=C)C)(
    [C@]3([C@@H]([C@H]([C@H]([C@@]34CO4)O2)O
    )OC(=O)C)C)COC(=O)C; O=C(OC4C(=CC3OC2C1(
    OC1)C(C(OC(=O)C)C2O)(C)C3(COC(=O)C)C4)C)
    CC(=C)\C; CC(=C)CC(=O)O[C@H]1C[C@@]2(COC
    (C)=O)[C@H](O[C@@H]3[C@H](O)[C@@H](OC(C)
    =O)[C@@]2(C)[C@]34CO4)C=C1C; CC(=C)CC(=O
    )O[CH]1C[C]2(COC(C)=O)[CH](O[CH]3[CH](O)
    [CH](OC(C)=O)[C]2(C)[C]34CO4)C=C1C; CC1=
    CC2C(CC1OC(=O)CC(=C)C)(C3(C(C(C(C34CO4)O
    2)O)OC(=O)C)C)COC(=O)C    		 12,13-Epoxytrichothec-9-ene-3,4,8,15-tetrol-4,15-diacetate-8-isovalerate
    589 ZC0
    CHEMBL3287379
    DB12796    		 1 C18 H15 F3 N4 O4 InChI=1S/C18H15F3N4O4/c19
    -12-7-13(15(20)16(21)17(1
    2)24-4-1-10(26)2-5-24)25-
    9-11(29-18(25)27)8-22-14-
    3-6-28-23-14/h1,3-4,6-7,1
    1H,2,5,8-9H2,(H,22,23)/t1
    1-/m0/s1;
    SULYVXZZUMRQAX-NSHDSACASA-N    		 c1conc1NC[C@H]2CN(C(=O)O2)c3cc(c(c(c3F)F
    )N4CCC(=O)C=C4)F; c1conc1NCC2CN(C(=O)O2)
    c3cc(c(c(c3F)F)N4CCC(=O)C=C4)F; Fc1cc(N2
    C[CH](CNc3ccon3)OC2=O)c(F)c(F)c1N4CCC(=O
    )C=C4; Fc1cc(N2C[C@H](CNc3ccon3)OC2=O)c(
    F)c(F)c1N4CCC(=O)C=C4; C1C(C=CN(C1)c2c(F
    )cc(c(c2F)F)N3CC(OC3=O)CNc4ccon4)=O    		 Contezolid;
    MRX-I
    590 ZIT
    CHEMBL529
    DB00207
    ZINC000085537026    		 11 C38 H72 N2 O12 InChI=1S/C38H72N2O12/c1-1
    5-27-38(10,46)31(42)24(6)
    40(13)19-20(2)17-36(8,45)
    33(52-35-29(41)26(39(11)1
    2)16-21(3)48-35)22(4)30(2
    3(5)34(44)50-27)51-28-18-
    37(9,47-14)32(43)25(7)49-
    28/h20-33,35,41-43,45-46H
    ,15-19H2,1-14H3/t20-,21-,
    22+,23-,24-,25+,26+,27-,2
    8+,29-,30+,31-,32+,33-,35
    +,36-,37-,38-/m1/s1;
    MQTOSJVFKKJCRP-BICOPXKESA-N    		 CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@
    @](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@
    @H](O[C@@H]3O[C@H](C)C[C@@H]([C@H]3O)N(C
    )C)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@
    H](O)[C@]1(C)O; O=C3OC(CC)C(O)(C)C(O)C(N
    (C)CC(C)CC(O)(C)C(OC1OC(C)CC(N(C)C)C1O)C
    (C(OC2OC(C(O)C(OC)(C2)C)C)C3C)C)C; CC[CH
    ]1OC(=O)[CH](C)[CH](O[CH]2C[C](C)(OC)[CH
    ](O)[CH](C)O2)[CH](C)[CH](O[CH]3O[CH](C)
    C[CH]([CH]3O)N(C)C)[C](C)(O)C[CH](C)CN(C
    )[CH](C)[CH](O)[C]1(C)O; CCC1C(C(C(N(CC(
    CC(C(C(C(C(C(=O)O1)C)OC2CC(C(C(O2)C)O)(C
    )OC)C)OC3C(C(CC(O3)C)N(C)C)O)(C)O)C)C)C)
    O)(C)O; CC[C@@H]1[C@@]([C@@H]([C@H]([N@@
    ](C[C@@H](C[C@@]([C@@H]([C@H]([C@@H]([C@
    H](C(=O)O1)C)O[C@H]2C[C@@]([C@H]([C@@H](
    O2)C)O)(C)OC)C)O[C@H]3[C@@H]([C@H](C[C@H
    ](O3)C)N(C)C)O)(C)O)C)C)C)O)(C)O    		 AZITHROMYCIN
    591 ZLD
    CHEMBL126
    DB00601
    ZINC000002008866    		 5 C16 H20 F N3 O4 InChI=1S/C16H20FN3O4/c1-1
    1(21)18-9-13-10-20(16(22)
    24-13)12-2-3-15(14(17)8-1
    2)19-4-6-23-7-5-19/h2-3,8
    ,13H,4-7,9-10H2,1H3,(H,18
    ,21)/t13-/m0/s1;
    TYZROVQLWOKYKF-ZDUSSCGKSA-N    		 CC(=O)NC[C@H]1CN(C(=O)O1)c2ccc(c(c2)F)N3
    CCOCC3; CC(=O)NC[C@H]1CN(C(=O)O1)c2ccc(N
    3CCOCC3)c(F)c2; O=C1OC(CNC(=O)C)CN1c3cc(
    F)c(N2CCOCC2)cc3; CC(=O)NCC1CN(C(=O)O1)c
    2ccc(c(c2)F)N3CCOCC3; CC(=O)NC[CH]1CN(C(
    =O)O1)c2ccc(N3CCOCC3)c(F)c2    		 N-{[(5S)-3-(3-fluoro-4-morpholin-4-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl}acetamide;
    Linezolid
    592 ZN
    CHEMBL1236970
    DB14532    		 10 Zn InChI=1S/Zn/q+2;
    PTFCDOFLOPIGGS-UHFFFAOYSA-N    		 [Zn++]; [Zn+2] ZINC ION
    593 ZVM 2 C22 H21 N3 O2 InChI=1S/C22H21N3O2/c1-24
    -17-13-6-5-12-16(17)19(26
    )18-21(24)23-20(14-8-7-9-
    14)25(22(18)27)15-10-3-2-
    4-11-15/h2-6,10-14,18,20H
    ,7-9H2,1H3/t18?,20-/m0/s1;
    HIWASGKNWCATJA-IJHRGXPZSA-N    		 O=C1C2C(=O)c3ccccc3N(C)C2=NC(C2CCC2)N1c1
    ccccc1; CN1c2ccccc2C(=O)C3C1=NC(N(C3=O)c
    4ccccc4)C5CCC5; CN1c2ccccc2C(=O)[CH]3C(=
    O)N([CH](N=C13)C4CCC4)c5ccccc5; CN1c2ccc
    cc2C(=O)[C@H]3C(=O)N([C@H](N=C13)C4CCC4)
    c5ccccc5    		 (2S,4aS)-2-cyclobutyl-10-methyl-3-phenyl-2,10-dihydropyrimido[4,5-b]quinoline-4,5(3H,4aH)-dione
    594 ZZR
    ZINC000103563006    		 1 C3 H6 N7 InChI=1S/C3H5N7/c4-1-6-3-
    8-7-2(5)10(3)9-1/h(H5,4,5
    ,6,7,8,9)/p+1;
    JFMHNXXJHXPFLE-UHFFFAOYSA-O    		 Nc1[nH][n+]2c(N)n[nH]c2n1; n1c(N)n[n+]2c
    (nnc12)N; c1([nH][n+]2c(n[nH]c2n1)N)N    		 3,6-diamino-1,5-dihydro[1,2,4]triazolo[4,3-b][1,2,4]triazol-4-ium
    595 ZZS
    ZINC000001445475    		 1 C3 H5 N5 InChI=1S/C3H5N5/c4-2-6-1-
    7-3(5)8-2/h1H,(H4,4,5,6,7
    ,8);
    VZXTWGWHSMCWGA-UHFFFAOYSA-N    		 n1c(nc(nc1)N)N; c1nc(nc(n1)N)N; Nc1ncnc(
    N)n1    		 1,3,5-TRIAZINE-2,4-DIAMINE
    Reference:
  • Chengxin Zhang, P. Lydia Freddolino (2023) FURNA: a database for function annotations of RNA structures, bioRxiv 2023.12.19.572314.

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