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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 BioLiP entries with the ligand. The full statistics is available at lig_frequency.txt. Click Count to search the ligand through BioLiP.
  • If multiple SMILES strings exists for the same ligand, different SMILES are separated by semicolon ";".

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    [Click to hide 2D diagrams for ligand structures]
    # ID Count Chemical
    formula     		InChI;
    InChIKey     		SMILES Ligand
    Name
    13201
    A1D9Y    		 1 C19 H23 N O3 InChI=1S/C19H23NO3/c1-2-2
    1-16-10-6-7-11-17(16)23-1
    9(15-8-4-3-5-9-15)18-14-2
    0-12-13-22-18/h3-11,18-20
    H,2,12-14H2,1H3/t18-,19-/
    m0/s1;
    CBQGYUDMJHNJBX-OALUTQOASA-N    		 CCOc1ccccc1O[C@H]([C@@H]2CNCCO2)c3ccccc3
    ; CCOc1ccccc1OC(c2ccccc2)C3CNCCO3; CCOc1
    ccccc1O[C@@H](c2ccccc2)[C@@H]3CNCCO3; CC
    Oc1ccccc1O[CH]([CH]2CNCCO2)c3ccccc3    		 (2~{S})-2-[(~{S})-(2-ethoxyphenoxy)-phenyl-methyl]morpholine;
    Esreboxetine
    13202
    A1E
    DB04614
    ZINC000012504437    		 1 C32 H44 N4 O InChI=1S/C32H44N4O/c37-31
    -21-20-24-27(18-13-19-28(
    24)36-31)33-22-11-5-3-1-2
    -4-6-12-23-34-32-25-14-7-
    9-16-29(25)35-30-17-10-8-
    15-26(30)32/h7,9,14,16,20
    -21,27,33H,1-6,8,10-13,15
    ,17-19,22-23H2,(H,34,35)(
    H,36,37)/t27-/m1/s1;
    ROTFGKJJMRTWBD-HHHXNRCGSA-N    		 c1ccc2c(c1)c(c3c(n2)CCCC3)NCCCCCCCCCCN[C
    @@H]4CCCC5=C4C=CC(=O)N5; c1ccc2c(c1)c(c3
    c(n2)CCCC3)NCCCCCCCCCCNC4CCCC5=C4C=CC(=O
    )N5; O=C1NC2=C(C=C1)[C@@H](CCC2)NCCCCCCC
    CCCNc3c4CCCCc4nc5ccccc35; O=C1NC2=C(C=C1
    )[CH](CCC2)NCCCCCCCCCCNc3c4CCCCc4nc5cccc
    c35; O=C1C=CC2=C(N1)CCCC2NCCCCCCCCCCNc3c
    5ccccc5nc4c3CCCC4    		 (5R)-5-{[10-(1,2,3,4-TETRAHYDROACRIDIN-9-YLAMINO)DECYL]AMINO}-5,6,7,8-TETRAHYDROQUINOLIN-2(1H)-ONE;
    (R)-N-9 -(1 ,2 ,3 ,4 -TETRAHYDROACRIDINYL)-N'-5 -[5 ,6 ,7 ,8 -TETRAHYDRO-2'(1'H)-QUINOLINONYL]-1,10-DIAMINODECANE;
    (R)-TACRINE(10)-HUPYRIDONE
    13203
    A1EAG    		 2 C16 H23 N3 O3 S InChI=1S/C16H23N3O3S/c20-
    12-1-5-18(10-12)15-17-9-1
    3(23-15)14(21)19-6-2-16(1
    1-19)3-7-22-8-4-16/h9,12,
    20H,1-8,10-11H2/t12-/m0/s
    1;
    PDHLSHPRWHXZMR-LBPRGKRZSA-N    		 O[CH]1CCN(C1)c2sc(cn2)C(=O)N3CCC4(CCOCC4
    )C3; O[C@H]1CCN(C1)c2sc(cn2)C(=O)N3CCC4(
    CCOCC4)C3; c1c(sc(n1)N2CCC(C2)O)C(=O)N3C
    CC4(C3)CCOCC4; c1c(sc(n1)N2CC[C@@H](C2)O
    )C(=O)N3CCC4(C3)CCOCC4    		 8-oxa-2-azaspiro[4.5]decan-2-yl-[2-[(3~{S})-3-oxidanylpyrrolidin-1-yl]-1,3-thiazol-5-yl]methanone
    13204
    A1EAS    		 0 C17 H13 N2 O4 InChI=1S/C17H12N2O4/c20-1
    6(21)12-1-5-14(6-2-12)18-
    9-10-19(11-18)15-7-3-13(4
    -8-15)17(22)23/h1-11H,(H-
    ,20,21,22,23)/p+1;
    JCHFUTIHERUXPE-UHFFFAOYSA-O    		 c1cc(ccc1C(=O)O)n2cc[n+](c2)c3ccc(cc3)C(
    =O)O; OC(=O)c1ccc(cc1)n2cc[n+](c2)c3ccc(
    cc3)C(O)=O    		 4-[3-(4-carboxyphenyl)imidazol-3-ium-1-yl]benzoic acid
    13205
    A1EAT    		 1 C33 H43 N4 O14 InChI=1S/C33H42N4O14/c38-
    15-22-24(40)26(42)28(44)3
    2(50-22)48-13-9-34-30(46)
    18-1-5-20(6-2-18)36-11-12
    -37(17-36)21-7-3-19(4-8-2
    1)31(47)35-10-14-49-33-29
    (45)27(43)25(41)23(16-39)
    51-33/h1-8,11-12,17,22-29
    ,32-33,38-45H,9-10,13-16H
    2,(H-,34,35,46,47)/p+1/t2
    2-,23-,24-,25-,26+,27+,28
    +,29+,32+,33+/m1/s1;
    YIHGTVGPQNMBCK-QIXJGXQISA-O    		 OC[C@H]1O[C@H](OCCNC(=O)c2ccc(cc2)n3cc[n
    +](c3)c4ccc(cc4)C(=O)NCCO[C@H]5O[C@H](CO
    )[C@@H](O)[C@H](O)[C@@H]5O)[C@@H](O)[C@@
    H](O)[C@@H]1O; OC[CH]1O[CH](OCCNC(=O)c2c
    cc(cc2)n3cc[n+](c3)c4ccc(cc4)C(=O)NCCO[C
    H]5O[CH](CO)[CH](O)[CH](O)[CH]5O)[CH](O)
    [CH](O)[CH]1O; c1cc(ccc1C(=O)NCCO[C@@H]2
    [C@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)n3c
    c[n+](c3)c4ccc(cc4)C(=O)NCCO[C@@H]5[C@H]
    ([C@H]([C@@H]([C@H](O5)CO)O)O)O; c1cc(cc
    c1C(=O)NCCOC2C(C(C(C(O2)CO)O)O)O)n3cc[n+
    ](c3)c4ccc(cc4)C(=O)NCCOC5C(C(C(C(O5)CO)
    O)O)O    		 ~{N}-[2-[(2~{S},3~{S},4~{S},5~{S},6~{R})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxyethyl]-4-[3-[4-[2-[(2~{S},3~{S},4~{S},5~{S},6~{R})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxyethylcarbamoyl]phenyl]imidazol-3-ium-1-yl]benzamide
    13206
    A1EAU    		 2 C32 H46 N2 O16 InChI=1S/C32H46N2O16/c35-
    15-21-23(37)25(39)27(41)3
    1(49-21)47-11-9-45-7-5-33
    -29(43)19-3-1-17-13-20(4-
    2-18(17)14-19)30(44)34-6-
    8-46-10-12-48-32-28(42)26
    (40)24(38)22(16-36)50-32/
    h1-4,13-14,21-28,31-32,35
    -42H,5-12,15-16H2,(H,33,4
    3)(H,34,44)/t21-,22-,23-,
    24-,25+,26+,27+,28+,31+,3
    2+/m1/s1;
    IGDPOUCLGLHGCQ-IEOQPZBNSA-N    		 c1cc(cc2c1cc(cc2)C(=O)NCCOCCO[C@@H]3[C@H
    ]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C(=O)NC
    COCCO[C@@H]4[C@H]([C@H]([C@@H]([C@H](O4)
    CO)O)O)O; OC[CH]1O[CH](OCCOCCNC(=O)c2ccc
    3cc(ccc3c2)C(=O)NCCOCCO[CH]4O[CH](CO)[CH
    ](O)[CH](O)[CH]4O)[CH](O)[CH](O)[CH]1O;
    c1cc(cc2c1cc(cc2)C(=O)NCCOCCOC3C(C(C(C(O
    3)CO)O)O)O)C(=O)NCCOCCOC4C(C(C(C(O4)CO)O
    )O)O; OC[C@H]1O[C@H](OCCOCCNC(=O)c2ccc3c
    c(ccc3c2)C(=O)NCCOCCO[C@H]4O[C@H](CO)[C@
    @H](O)[C@H](O)[C@@H]4O)[C@@H](O)[C@@H](O
    )[C@@H]1O    		 ~{N}2,~{N}6-bis[2-[2-[(2~{S},3~{S},4~{S},5~{S},6~{R})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxyethoxy]ethyl]naphthalene-2,6-dicarboxamide
    13207
    A1EAV    		 0 C14 H8 N2 O4 InChI=1S/C14H8N2O4/c17-13
    (18)9-5-3-7-1-2-8-4-6-10(
    14(19)20)16-12(8)11(7)15-
    9/h1-6H,(H,17,18)(H,19,20
    );
    FXSVCROWUPWXBP-UHFFFAOYSA-N    		 c1cc2ccc(nc2c3c1ccc(n3)C(=O)O)C(=O)O; OC
    (=O)c1ccc2ccc3ccc(nc3c2n1)C(O)=O    		 1,10-phenanthroline-2,9-dicarboxylic acid
    13208
    A1EAW    		 3 C34 H46 N4 O16 InChI=1S/C34H46N4O16/c39-
    15-21-25(41)27(43)29(45)3
    3(53-21)51-13-11-49-9-7-3
    5-31(47)19-5-3-17-1-2-18-
    4-6-20(38-24(18)23(17)37-
    19)32(48)36-8-10-50-12-14
    -52-34-30(46)28(44)26(42)
    22(16-40)54-34/h1-6,21-22
    ,25-30,33-34,39-46H,7-16H
    2,(H,35,47)(H,36,48)/t21-
    ,22-,25-,26-,27+,28+,29+,
    30+,33+,34+/m1/s1;
    OKAYCRSCTNGBEC-RYKYLIPQSA-N    		 OC[CH]1O[CH](OCCOCCNC(=O)c2ccc3ccc4ccc(n
    c4c3n2)C(=O)NCCOCCO[CH]5O[CH](CO)[CH](O)
    [CH](O)[CH]5O)[CH](O)[CH](O)[CH]1O; OC[C
    @H]1O[C@H](OCCOCCNC(=O)c2ccc3ccc4ccc(nc4
    c3n2)C(=O)NCCOCCO[C@H]5O[C@H](CO)[C@@H](
    O)[C@H](O)[C@@H]5O)[C@@H](O)[C@@H](O)[C@
    @H]1O; c1cc2ccc(nc2c3c1ccc(n3)C(=O)NCCOC
    CO[C@@H]4[C@H]([C@H]([C@@H]([C@H](O4)CO)
    O)O)O)C(=O)NCCOCCO[C@@H]5[C@H]([C@H]([C@
    @H]([C@H](O5)CO)O)O)O; c1cc2ccc(nc2c3c1c
    cc(n3)C(=O)NCCOCCOC4C(C(C(C(O4)CO)O)O)O)
    C(=O)NCCOCCOC5C(C(C(C(O5)CO)O)O)O    		 ~{N}2,~{N}9-bis[2-[2-[(2~{S},3~{S},4~{S},5~{S},6~{R})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxyethoxy]ethyl]-1,10-phenanthroline-2,9-dicarboxamide;
    1,6-DI-O-PHOSPHONO-D-MANNITOL
    13209
    A1EB6    		 1 C46 H57 Cl N3 O7 InChI=1S/C46H56ClN3O7/c1-
    46(2)41-24-31(49-33-8-9-3
    4(49)27-56-26-33)12-15-38
    (41)43(39-16-13-32(25-42(
    39)46)50-35-10-11-36(50)2
    9-57-28-35)40-23-30(7-14-
    37(40)45(52)53)44(51)48-1
    8-20-55-22-21-54-19-6-4-3
    -5-17-47/h7,12-16,23-25,3
    3-36H,3-6,8-11,17-22,26-2
    9H2,1-2H3,(H-,48,51,52,53
    )/p+1/t33-,34+,35-,36+;
    IVNKNENACCYEJS-VKAPFSNZSA-O    		 CC1(c2cc(ccc2C(=C3C1=CC(=[N+]4C5CCC4COC5
    )C=C3)c6cc(ccc6C(=O)O)C(=O)NCCOCCOCCCCCC
    Cl)N7C8CCC7COC8)C; CC1(C)c2cc(ccc2C(=C3C
    =CC(C=C13)=[N+]4[CH]5CC[CH]4COC5)c6cc(cc
    c6C(O)=O)C(=O)NCCOCCOCCCCCCCl)N7[CH]8CC[
    CH]7COC8; CC1(c2cc(ccc2C(=C3C1=CC(=[N+]4
    [C@@H]5CC[C@H]4COC5)C=C3)c6cc(ccc6C(=O)O
    )C(=O)NCCOCCOCCCCCCCl)N7[C@@H]8CC[C@H]7C
    OC8)C; CC1(C)c2cc(ccc2C(=C3C=C/C(C=C13)=
    [N+]/4[C@@H]5CC[C@H]/4COC5)c6cc(ccc6C(O)
    =O)C(=O)NCCOCCOCCCCCCCl)N7[C@@H]8CC[C@H]
    7COC8    		 4-[2-[2-(6-chloranylhexoxy)ethoxy]ethylcarbamoyl]-2-[10,10-dimethyl-3-[(1~{R},5~{S})-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]-6-[(1~{R},5~{S})-3-oxa-8-azoniabicyclo[3.2.1]octan-8-ylidene]anthracen-9-yl]benzoic acid
    13210
    A1EBA    		 0 C10 H10 O3 InChI=1S/C10H10O3/c11-9(6
    -7-10(12)13)8-4-2-1-3-5-8
    /h1-5H,6-7H2,(H,12,13);
    KMQLIDDEQAJAGJ-UHFFFAOYSA-N    		 c1ccc(cc1)C(=O)CCC(=O)O; OC(=O)CCC(=O)c1
    ccccc1    		 4-oxidanylidene-4-phenyl-butanoic acid
    13211
    A1EBI    		 0 C19 H13 F2 N5 O3 InChI=1S/C19H13F2N5O3/c20
    -12-4-10(5-13(21)18(12)27
    )6-15-19(28)26(16(25-15)7
    -24-29)8-11-2-1-3-14-17(1
    1)23-9-22-14/h1-7,9,27,29
    H,8H2,(H,22,23)/b15-6-,24
    -7+;
    MWUNZPXNBRYTBM-LSGIWYNDSA-N    		 ON=CC1=NC(=Cc2cc(F)c(O)c(F)c2)C(=O)N1Cc3
    cccc4nc[nH]c34; c1cc(c2c(c1)nc[nH]2)CN3C
    (=N/C(=C\c4cc(c(c(c4)F)O)F)/C3=O)/C=N/O;
    c1cc(c2c(c1)nc[nH]2)CN3C(=NC(=Cc4cc(c(c
    (c4)F)O)F)C3=O)C=NO; O\N=C\C1=NC(=C/c2cc
    (F)c(O)c(F)c2)\C(=O)N1Cc3cccc4nc[nH]c34    		 (5Z)-3-(3H-benzimidazol-4-ylmethyl)-5-[[3,5-bis(fluoranyl)-4-oxidanyl-phenyl]methylidene]-2-[(E)-hydroxyiminomethyl]imidazol-4-one
    13212
    A1ECN    		 3 C5 H10 N2 O2 InChI=1S/C5H10N2O2/c8-5(9
    )4-2-1-3-6-7-4/h4,6-7H,1-
    3H2,(H,8,9)/t4-/m0/s1;
    BZIBRGSBQKLEDC-BYPYZUCNSA-N    		 OC(=O)[CH]1CCCNN1; C1CC(NNC1)C(=O)O; OC(
    =O)[C@@H]1CCCNN1; C1C[C@H](NNC1)C(=O)O    		 (3~{S})-1,2-diazinane-3-carboxylic acid;
    (S)-Hexahydropyridazine-3-carboxylic acid;
    S-Piperazic acid;
    (3S)-piperazate;
    (3S)-Pyridazin-3-carboxylate
    13213
    A1EEB    		 4 C7 H4 F N O S InChI=1S/C7H4FNOS/c8-4-1-
    2-5-6(3-4)11-9-7(5)10/h1-
    3H,(H,9,10);
    WLQRIPHXCTXOQC-UHFFFAOYSA-N    		 c1cc2c(cc1F)SNC2=O; Fc1ccc2C(=O)NSc2c1 6-fluoranyl-1,2-benzothiazol-3-one
    13214
    A1EEC    		 1 C26 H23 Cl2 N3 O2 InChI=1S/C26H23Cl2N3O2/c1
    -14(26(32)33)17-5-3-4-6-1
    9(17)21-11-23-22(12-29-21
    )30-13-31(23)15(2)24-20(2
    7)10-9-18(25(24)28)16-7-8
    -16/h3-6,9-16H,7-8H2,1-2H
    3,(H,32,33)/t14-,15-/m1/s
    1;
    JPJWHCNGSBCZMI-HUUCEWRRSA-N    		 C[C@@H](n1cnc2cnc(cc12)c3ccccc3[C@@H](C)
    C(O)=O)c4c(Cl)ccc(C5CC5)c4Cl; C[CH](n1cn
    c2cnc(cc12)c3ccccc3[CH](C)C(O)=O)c4c(Cl)
    ccc(C5CC5)c4Cl; CC(c1ccccc1c2cc3c(cn2)nc
    n3C(C)c4c(ccc(c4Cl)C5CC5)Cl)C(=O)O; C[C@
    H](c1ccccc1c2cc3c(cn2)ncn3[C@H](C)c4c(cc
    c(c4Cl)C5CC5)Cl)C(=O)O    		 (2~{R})-2-[2-[1-[(1~{R})-1-[2,6-bis(chloranyl)-3-cyclopropyl-phenyl]ethyl]imidazo[4,5-c]pyridin-6-yl]phenyl]propanoic acid
    13215
    A1EEE    		 28 C26 H30 F3 N7 O3 InChI=1S/C26H30F3N7O3/c27
    -26(28,29)12-5-13-31-25(3
    9)35-15-11-23(37)36-21(10
    -4-14-32-33-30)24(38)34(1
    7-22(35)36)16-19-8-3-7-18
    -6-1-2-9-20(18)19/h1-3,6-
    9,21-22H,4-5,10-17H2,(H,3
    1,39)/t21-,22+/m0/s1;
    JEFJDQXONGAAEJ-FCHUYYIVSA-N    		 c1ccc2c(c1)cccc2CN3C[C@@H]4N(CCC(=O)N4[C
    @H](C3=O)CCCN=[N+]=[N-])C(=O)NCCCC(F)(F)
    F; c1ccc2c(c1)cccc2CN3CC4N(CCC(=O)N4C(C3
    =O)CCCN=[N+]=[N-])C(=O)NCCCC(F)(F)F; FC(
    F)(F)CCCNC(=O)N1CCC(=O)N2[C@@H]1CN(Cc3cc
    cc4ccccc34)C(=O)[C@@H]2CCCN=[N+]=[N-]; F
    C(F)(F)CCCNC(=O)N1CCC(=O)N2[CH]1CN(Cc3cc
    cc4ccccc34)C(=O)[CH]2CCCN=[N+]=[N-]    		 (6~{S},9~{a}~{S})-6-(3-azidopropyl)-8-(naphthalen-1-ylmethyl)-4,7-bis(oxidanylidene)-~{N}-[4,4,4-tris(fluoranyl)butyl]-3,6,9,9~{a}-tetrahydro-2~{H}-pyrazino[1,2-a]pyrimidine-1-carboxamide
    13216
    A1EEF    		 28 C30 H30 N6 O3 InChI=1S/C30H30N6O3/c37-2
    8-13-14-35(30(39)32-16-21
    -7-2-1-3-8-21)27-19-34(18
    -23-11-6-10-22-9-4-5-12-2
    5(22)23)29(38)26(36(27)28
    )15-24-17-31-20-33-24/h1-
    12,17,20,26-27H,13-16,18-
    19H2,(H,31,33)(H,32,39)/t
    26-,27+/m0/s1;
    ZXICHRIOFQGVQP-RRPNLBNLSA-N    		 O=C1CCN([C@H]2CN(Cc3cccc4ccccc34)C(=O)[C
    @H](Cc5[nH]cnc5)N12)C(=O)NCc6ccccc6; O=C
    1CCN([CH]2CN(Cc3cccc4ccccc34)C(=O)[CH](C
    c5[nH]cnc5)N12)C(=O)NCc6ccccc6; c1ccc(cc
    1)CNC(=O)N2CCC(=O)N3C2CN(C(=O)C3Cc4cnc[n
    H]4)Cc5cccc6c5cccc6; c1ccc(cc1)CNC(=O)N2
    CCC(=O)N3[C@@H]2CN(C(=O)[C@@H]3Cc4cnc[nH
    ]4)Cc5cccc6c5cccc6    		 (6~{S},9~{a}~{S})-6-(1~{H}-imidazol-5-ylmethyl)-8-(naphthalen-1-ylmethyl)-4,7-bis(oxidanylidene)-~{N}-(phenylmethyl)-3,6,9,9~{a}-tetrahydro-2~{H}-pyrazino[1,2-a]pyrimidine-1-carboxamide
    13217
    A1EEG    		 28 C30 H34 N4 O3 InChI=1S/C30H34N4O3/c1-21
    (2)17-26-29(36)32(19-24-1
    3-8-12-23-11-6-7-14-25(23
    )24)20-27-33(16-15-28(35)
    34(26)27)30(37)31-18-22-9
    -4-3-5-10-22/h3-14,21,26-
    27H,15-20H2,1-2H3,(H,31,3
    7)/t26-,27+/m0/s1;
    HABVPTFNPWNZNJ-RRPNLBNLSA-N    		 CC(C)CC1C(=O)N(CC2N1C(=O)CCN2C(=O)NCc3cc
    ccc3)Cc4cccc5c4cccc5; CC(C)C[C@H]1C(=O)N
    (C[C@H]2N1C(=O)CCN2C(=O)NCc3ccccc3)Cc4cc
    cc5c4cccc5; CC(C)C[CH]1N2[CH](CN(Cc3cccc
    4ccccc34)C1=O)N(CCC2=O)C(=O)NCc5ccccc5;
    CC(C)C[C@@H]1N2[C@H](CN(Cc3cccc4ccccc34)
    C1=O)N(CCC2=O)C(=O)NCc5ccccc5    		 (6~{S},9~{a}~{S})-6-(2-methylpropyl)-8-(naphthalen-1-ylmethyl)-4,7-bis(oxidanylidene)-~{N}-(phenylmethyl)-3,6,9,9~{a}-tetrahydro-2~{H}-pyrazino[1,2-a]pyrimidine-1-carboxamide
    13218
    A1EEK    		 28 C28 H35 F3 N4 O4 InChI=1S/C28H35F3N4O4/c1-
    4-18(2)25-26(37)33(16-19-
    10-11-22(39-3)21-9-6-5-8-
    20(19)21)17-23-34(15-12-2
    4(36)35(23)25)27(38)32-14
    -7-13-28(29,30)31/h5-6,8-
    11,18,23,25H,4,7,12-17H2,
    1-3H3,(H,32,38)/t18-,23+,
    25-/m0/s1;
    ZCPTWZWAPHZUMM-UODBTFMRSA-N    		 CC[C@H](C)[C@@H]1N2[C@H](CN(Cc3ccc(OC)c4
    ccccc34)C1=O)N(CCC2=O)C(=O)NCCCC(F)(F)F;
    CCC(C)C1C(=O)N(CC2N1C(=O)CCN2C(=O)NCCCC
    (F)(F)F)Cc3ccc(c4c3cccc4)OC; CC[C@H](C)[
    C@H]1C(=O)N(C[C@H]2N1C(=O)CCN2C(=O)NCCCC
    (F)(F)F)Cc3ccc(c4c3cccc4)OC; CC[CH](C)[C
    H]1N2[CH](CN(Cc3ccc(OC)c4ccccc34)C1=O)N(
    CCC2=O)C(=O)NCCCC(F)(F)F    		 (6~{S},9~{a}~{S})-6-[(2~{S})-butan-2-yl]-8-[(4-methoxynaphthalen-1-yl)methyl]-4,7-bis(oxidanylidene)-~{N}-[4,4,4-tris(fluoranyl)butyl]-3,6,9,9~{a}-tetrahydro-2~{H}-pyrazino[1,2-a]pyrimidine-1-carboxamide
    13219
    A1EEL    		 17 C28 H38 N4 O3 InChI=1S/C28H38N4O3/c1-5-
    19(3)16-29-28(35)31-15-14
    -25(33)32-24(31)18-30(27(
    34)26(32)20(4)6-2)17-22-1
    2-9-11-21-10-7-8-13-23(21
    )22/h7-13,19-20,24,26H,5-
    6,14-18H2,1-4H3,(H,29,35)
    /t19-,20-,24+,26-/m0/s1;
    DSUXNYPFVGTLTM-NLVWIRSPSA-N    		 CC[C@H](C)CNC(=O)N1CCC(=O)N2[C@@H]1CN(C(
    =O)[C@@H]2[C@@H](C)CC)Cc3cccc4c3cccc4; C
    CC(C)CNC(=O)N1CCC(=O)N2C1CN(C(=O)C2C(C)C
    C)Cc3cccc4c3cccc4; CC[CH](C)CNC(=O)N1CCC
    (=O)N2[CH]1CN(Cc3cccc4ccccc34)C(=O)[CH]2
    [CH](C)CC; CC[C@H](C)CNC(=O)N1CCC(=O)N2[
    C@@H]1CN(Cc3cccc4ccccc34)C(=O)[C@@H]2[C@
    @H](C)CC    		 (6~{S},9~{a}~{S})-6-[(2~{S})-butan-2-yl]-~{N}-[(2~{S})-2-methylbutyl]-8-(naphthalen-1-ylmethyl)-4,7-bis(oxidanylidene)-3,6,9,9~{a}-tetrahydro-2~{H}-pyrazino[1,2-a]pyrimidine-1-carboxamide
    13220
    A1EG2    		 10 C9 H10 O4 InChI=1S/C9H10O4/c10-7-3-
    1-2-6(9(7)13)4-5-8(11)12/
    h1-3,10,13H,4-5H2,(H,11,1
    2);
    QZDSXQJWBGMRLU-UHFFFAOYSA-N    		 c1cc(c(c(c1)O)O)CCC(=O)O; OC(=O)CCc1cccc
    (O)c1O    		 3-[2,3-bis(oxidanyl)phenyl]propanoic acid
    13221
    A1EHX    		 2 C40 H42 N7 O7 InChI=1S/C40H41N7O7/c1-46
    (2)25-8-11-28-31(19-25)54
    -32-20-26(47(3)4)9-12-29(
    32)35(28)30-18-23(7-10-27
    (30)39(49)50)38(48)43-13-
    14-53-36-33(51-5)16-22(17
    -34(36)52-6)15-24-21-44-4
    0(42)45-37(24)41/h7-12,16
    -21H,13-15H2,1-6H3,(H5-,4
    1,42,43,44,45,48,49,50)/p
    +1;
    JYRINKWAGFHPTL-UHFFFAOYSA-O    		 COc1cc(Cc2cnc(N)nc2N)cc(OC)c1OCCNC(=O)c3
    ccc(C(O)=O)c(c3)C4=C5C=CC(C=C5Oc6cc(ccc4
    6)N(C)C)=[N+](C)C; CN(C)c1ccc2c(c1)OC3=C
    C(=[N+](C)C)C=CC3=C2c4cc(ccc4C(=O)O)C(=O
    )NCCOc5c(cc(cc5OC)Cc6cnc(nc6N)N)OC    		 [9-[5-[2-[4-[[2,4-bis(azanyl)pyrimidin-5-yl]methyl]-2,6-dimethoxy-phenoxy]ethylcarbamoyl]-2-carboxy-phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethyl-azanium
    13222
    A1EIY    		 1 C8 H5 Cl2 F3 O InChI=1S/C8H5Cl2F3O/c9-5-
    2-1-4(3-6(5)10)7(14)8(11,
    12)13/h1-3,7,14H/t7-/m1/s
    1;
    GOCHXDOXYWWSKG-SSDOTTSWSA-N    		 c1cc(c(cc1C(C(F)(F)F)O)Cl)Cl; c1cc(c(cc1
    [C@H](C(F)(F)F)O)Cl)Cl; O[C@H](c1ccc(Cl)
    c(Cl)c1)C(F)(F)F; O[CH](c1ccc(Cl)c(Cl)c1
    )C(F)(F)F    		 (1R)-1-(3,4-dichlorophenyl)-2,2,2-tris(fluoranyl)ethanol;
    (R)-1-(3,4-dichlorophenyl)-2,2,2-trifluoroethanol
    13223
    A1EIZ    		 1 C8 H6 Cl F3 O InChI=1S/C8H6ClF3O/c9-6-4
    -2-1-3-5(6)7(13)8(10,11)1
    2/h1-4,7,13H/t7-/m1/s1;
    HCCWDTPILJKWCQ-SSDOTTSWSA-N    		 c1ccc(c(c1)C(C(F)(F)F)O)Cl; c1ccc(c(c1)[
    C@H](C(F)(F)F)O)Cl; O[CH](c1ccccc1Cl)C(F
    )(F)F; O[C@H](c1ccccc1Cl)C(F)(F)F    		 (1R)-1-(2-chlorophenyl)-2,2,2-tris(fluoranyl)ethanol;
    (1R)-1-(2-chlorophenyl)-2,2,2-trifluoroethan-1-ol
    13224
    A1F    		 1 C20 H23 F N2 O3 S InChI=1S/C20H23FN2O3S/c1-
    3-10-23-19-8-7-17(12-15(1
    9)6-9-20(23)24)22-27(25,2
    6)13-16-5-4-14(2)11-18(16
    )21/h4-5,7-8,11-12,22H,3,
    6,9-10,13H2,1-2H3;
    LLSQEBAUJSDHKF-UHFFFAOYSA-N    		 c1(c(F)cc(C)cc1)CS(Nc3cc2CCC(N(CCC)c2cc3
    )=O)(=O)=O; CCCN1C(=O)CCc2cc(N[S](=O)(=O
    )Cc3ccc(C)cc3F)ccc12; CCCN1c2ccc(cc2CCC1
    =O)NS(=O)(=O)Cc3ccc(cc3F)C    		 1-(2-fluoro-4-methylphenyl)-N-(2-oxo-1-propyl-1,2,3,4-tetrahydroquinolin-6-yl)methanesulfonamide;
    AMF1alpha
    13225
    A1G    		 0 C12 H19 N O2 InChI=1S/C12H19NO2/c13-10
    (11(14)15)12-4-7-1-8(5-12
    )3-9(2-7)6-12/h7-10H,1-6,
    13H2,(H,14,15)/t7-,8+,9-,
    10-,12-/m1/s1;
    NJRFVURYVWPLKB-VEOFNUSFSA-N    		 C1C2CC3CC1CC(C2)(C3)[C@@H](C(=O)O)N; N[C
    H](C(O)=O)C12CC3CC(CC(C3)C1)C2; C1C2CC3C
    C1CC(C2)(C3)C(C(=O)O)N; N[C@H](C(O)=O)C1
    2CC3CC(CC(C3)C1)C2; O=C(O)C(C13CC2CC(C1)
    CC(C2)C3)N    		 (2S)-amino[(3R,5R,7R)-tricyclo[3.3.1.1~3,7~]decan-1-yl]acetic acid
    13226
    A1H
    CHEMBL3646118
    DB15642
    ZINC000167006010    		 1 C13 H14 N8 O2 InChI=1S/C13H14N8O2/c22-1
    3-10(20-2-1-16-18-20)8-17
    -21(13)12-7-11(14-9-15-12
    )19-3-5-23-6-4-19/h1-2,7-
    9,17H,3-6H2;
    IJMBOKOTALXLKS-UHFFFAOYSA-N    		 O=C1N(NC=C1n2ccnn2)c3cc(ncn3)N4CCOCC4; c
    1cn(nn1)C2=CNN(C2=O)c3cc(ncn3)N4CCOCC4    		 2-(6-morpholin-4-ylpyrimidin-4-yl)-4-(1,2,3-triazol-1-yl)-1~{H}-pyrazol-3-one
    13227
    A1H00    		 2 C18 H19 N O6 S InChI=1S/C18H19NO6S/c1-11
    -7-12-8-13(5-6-15(12)19-1
    1)25-26(20,21)14-9-16(22-
    2)18(24-4)17(10-14)23-3/h
    5-10,19H,1-4H3;
    VOTVHPZHTCCWTA-UHFFFAOYSA-N    		 Cc1cc2cc(ccc2[nH]1)OS(=O)(=O)c3cc(c(c(c3
    )OC)OC)OC; COc1cc(cc(OC)c1OC)[S](=O)(=O)
    Oc2ccc3[nH]c(C)cc3c2    		 (2-methyl-1~{H}-indol-5-yl) 3,4,5-trimethoxybenzenesulfonate
    13228
    A1H01    		 3 C18 H18 F N O6 S InChI=1S/C18H18FNO6S/c1-1
    0-7-12-13(20-10)5-6-14(17
    (12)19)26-27(21,22)11-8-1
    5(23-2)18(25-4)16(9-11)24
    -3/h5-9,20H,1-4H3;
    PNOAFBNIWZMXQD-UHFFFAOYSA-N    		 COc1cc(cc(OC)c1OC)[S](=O)(=O)Oc2ccc3[nH]
    c(C)cc3c2F; Cc1cc2c([nH]1)ccc(c2F)OS(=O)
    (=O)c3cc(c(c(c3)OC)OC)OC    		 (4-fluoranyl-2-methyl-1~{H}-indol-5-yl) 3,4,5-trimethoxybenzenesulfonate
    13229
    A1H02    		 1 C19 H24 Cl N5 O3 S InChI=1S/C19H24ClN5O3S/c1
    -19(2,28)18-22-24(10-16(2
    6)21-11-5-4-6-23(3)9-11)1
    7(27)13-7-14-12(25(13)18)
    8-15(20)29-14/h7-8,11,28H
    ,4-6,9-10H2,1-3H3,(H,21,2
    6);
    AXAOJXUYQVCGBD-UHFFFAOYSA-N    		 CN1CCC[CH](C1)NC(=O)CN2N=C(n3c(cc4sc(Cl)
    cc34)C2=O)C(C)(C)O; CC(C)(C1=NN(C(=O)c2n
    1c3cc(sc3c2)Cl)CC(=O)NC4CCCN(C4)C)O; CC(
    C)(C1=NN(C(=O)c2n1c3cc(sc3c2)Cl)CC(=O)N[
    C@@H]4CCCN(C4)C)O; CN1CCC[C@H](C1)NC(=O)
    CN2N=C(n3c(cc4sc(Cl)cc34)C2=O)C(C)(C)O    		 2-[4-chloranyl-9-oxidanylidene-12-(2-oxidanylpropan-2-yl)-5-thia-1,10,11-triazatricyclo[6.4.0.0^{2,6}]dodeca-2(6),3,7,11-tetraen-10-yl]-~{N}-[(3~{R})-1-methylpiperidin-3-yl]ethanamide
    13230
    A1H03    		 0 C7 H14 O7 InChI=1S/C7H14O7/c8-1-2(9
    )6-4(11)3(10)5(12)7(13)14
    -6/h2-13H,1H2/t2-,3-,4+,5
    +,6+,7-/m0/s1;
    BGWQRWREUZVRGI-HNEWTSDDSA-N    		 OC[C@H](O)[C@H]1O[C@H](O)[C@H](O)[C@@H](
    O)[C@H]1O; C(C(C1C(C(C(C(O1)O)O)O)O)O)O;
    C([C@@H]([C@@H]1[C@@H]([C@@H]([C@H](C(O
    1)O)O)O)O)O)O; OC[CH](O)[CH]1O[CH](O)[CH
    ](O)[CH](O)[CH]1O    		 L-glycero-alpha-D-galacto-heptopyranose;
    L-glycero-alpha-D-galacto-heptose;
    L-glycero-D-galacto-heptose;
    L-glycero-galacto-heptose;
    L-GLYCERO-D-GALACTO-HEPTOPYRANOSE;
    (3R,4S,5R,6R)-6-[(1S)-1,2-bis(oxidanyl)ethyl]oxane-2,3,4,5-tetrol
    13231
    A1H04    		 2 C12 H27 B N3 O6 InChI=1S/C12H27BN3O6/c1-7
    (2)9(14)11(17)16-6-8(10(1
    5)12(18)19)4-3-5-13(20,21
    )22/h7-10,20-22H,3-6,14-1
    5H2,1-2H3,(H,16,17)(H,18,
    19)/q-1/t8-,9-,10-/m0/s1;
    OFEFMXQRUGBNSS-GUBZILKMSA-N    		 CC(C)[CH](N)C(=O)NC[CH](CCC[B-](O)(O)O)[
    CH](N)C(O)=O; [B-](CCC[C@@H](CNC(=O)[C@H
    ](C(C)C)N)[C@@H](C(=O)O)N)(O)(O)O; CC(C)
    [C@H](N)C(=O)NC[C@H](CCC[B-](O)(O)O)[C@H
    ](N)C(O)=O; [B-](CCCC(CNC(=O)C(C(C)C)N)C
    (C(=O)O)N)(O)(O)O    		 [(5~{S})-5-azanyl-4-[[[(2~{S})-2-azanyl-3-methyl-butanoyl]amino]methyl]-6-oxidanyl-6-oxidanylidene-hexyl]-$l^{3}-oxidanyl-bis(oxidanyl)boron
    13232
    A1H05    		 8 C5 H11 N O4 InChI=1S/C5H11NO4/c7-2-1-
    6-3(4(2)8)5(9)10/h2-10H,1
    H2/t2-,3-,4-/m0/s1;
    GRHIWHJZSCBMFQ-HZLVTQRSSA-N    		 C1C(C(C(N1)C(O)O)O)O; C1[C@@H]([C@@H]([C
    @H](N1)C(O)O)O)O; OC(O)[C@H]1NC[C@H](O)[
    C@@H]1O; OC(O)[CH]1NC[CH](O)[CH]1O    		 (2S,3R,4S)-2-[bis(oxidanyl)methyl]pyrrolidine-3,4-diol;
    glycosyrin hydrate form
    13233
    A1H07    		 1 C16 H15 F N6 O3 InChI=1S/C16H15FN6O3/c17-
    10-2-1-3-11(6-10)23-19-7-
    12(22-23)13(24)18-8-16(9-
    4-5-9)14(25)20-15(26)21-1
    6/h1-3,6-7,9H,4-5,8H2,(H,
    18,24)(H2,20,21,25,26)/t1
    6-/m0/s1;
    ISBGRIYURXSYTK-INIZCTEOSA-N    		 c1cc(cc(c1)F)n2ncc(n2)C(=O)NCC3(C(=O)NC(
    =O)N3)C4CC4; Fc1cccc(c1)n2ncc(n2)C(=O)NC
    [C]3(NC(=O)NC3=O)C4CC4; Fc1cccc(c1)n2ncc
    (n2)C(=O)NC[C@]3(NC(=O)NC3=O)C4CC4; c1cc
    (cc(c1)F)n2ncc(n2)C(=O)NC[C@@]3(C(=O)NC(
    =O)N3)C4CC4    		 ~{N}-[[(4~{R})-4-cyclopropyl-2,5-bis(oxidanylidene)imidazolidin-4-yl]methyl]-2-(3-fluorophenyl)-1,2,3-triazole-4-carboxamide
    13234
    A1H09    		 1 C30 H59 O34 P3 InChI=1S/C30H59O34P3/c31-
    1-10(35)19(41)13(38)7-56-
    66(50,51)63-26-17(3-33)60
    -29(23(26)45)55-6-12(37)2
    1(43)15(40)9-58-67(52,53)
    64-27-18(4-34)61-30(24(27
    )46)54-5-11(36)20(42)14(3
    9)8-57-65(48,49)62-25-16(
    2-32)59-28(47)22(25)44/h1
    0-47H,1-9H2,(H,48,49)(H,5
    0,51)(H,52,53)/t10-,11-,1
    2-,13+,14+,15+,16+,17+,18
    +,19-,20-,21-,22+,23+,24+
    ,25+,26+,27+,28+,29+,30+/
    m0/s1;
    MUJPLVAWHMKDRT-KFDLCVIWSA-N    		 OC[C@H](O)[C@H](O)[C@H](O)CO[P](O)(=O)O[
    C@H]1[C@@H](O)[C@H](OC[C@H](O)[C@H](O)[C
    @H](O)CO[P](O)(=O)O[C@H]2[C@@H](O)[C@H](
    OC[C@H](O)[C@H](O)[C@H](O)CO[P](O)(=O)O[
    C@H]3[C@@H](O)[C@H](O)O[C@@H]3CO)O[C@@H]
    2CO)O[C@@H]1CO; C([C@@H]1[C@H]([C@H]([C@
    @H](O1)O)O)OP(=O)(O)OC[C@H]([C@H]([C@H](
    CO[C@H]2[C@@H]([C@@H]([C@H](O2)CO)OP(=O)
    (O)OC[C@H]([C@H]([C@H](CO[C@H]3[C@@H]([C
    @@H]([C@H](O3)CO)OP(=O)(O)OC[C@H]([C@H](
    [C@H](CO)O)O)O)O)O)O)O)O)O)O)O)O; OC[CH]
    (O)[CH](O)[CH](O)CO[P](O)(=O)O[CH]1[CH](
    O)[CH](OC[CH](O)[CH](O)[CH](O)CO[P](O)(=
    O)O[CH]2[CH](O)[CH](OC[CH](O)[CH](O)[CH]
    (O)CO[P](O)(=O)O[CH]3[CH](O)[CH](O)O[CH]
    3CO)O[CH]2CO)O[CH]1CO; C(C1C(C(C(O1)O)O)
    OP(=O)(O)OCC(C(C(COC2C(C(C(O2)CO)OP(=O)(
    O)OCC(C(C(COC3C(C(C(O3)CO)OP(=O)(O)OCC(C
    (C(CO)O)O)O)O)O)O)O)O)O)O)O)O    		 Haemophilus influenzae type b (Hib) DP3 oligosaccharide ;
    [(2~{R},3~{S},4~{R},5~{R})-2-(hydroxymethyl)-4,5-bis(oxidanyl)oxolan-3-yl] [(2~{R},3~{S},4~{S})-5-[(2~{R},3~{R},4~{S},5~{R})-5-(hydroxymethyl)-4-[[(2~{R},3~{S},4~{S})-5-[(2~{R},3~{R},4~{S},5~{R})-5-(hydroxymethyl)-3-oxidanyl-4-[oxidanyl-[(2~{R},3~{S},4~{S})-2,3,4,5-tetrakis(oxidanyl)pentoxy]phosphoryl]oxy-oxolan-2-yl]oxy-2,3,4-tris(oxidanyl)pentoxy]-oxidanyl-phosphoryl]oxy-3-oxidanyl-oxolan-2-yl]oxy-2,3,4-tris(oxidanyl)pentyl] hydrogen phosphate
    13235
    A1H0A    		 2 C9 H20 B N2 O5 InChI=1S/C9H20BN2O5/c11-7
    -5-9(8(13)14,12-6-7)3-1-2
    -4-10(15,16)17/h7,12,15-1
    7H,1-6,11H2,(H,13,14)/q-1
    /t7-,9-/m1/s1;
    GEKJTUVCDKWVBP-VXNVDRBHSA-N    		 [B-](CCCCC1(CC(CN1)N)C(=O)O)(O)(O)O; N[C
    @H]1CN[C@](CCCC[B-](O)(O)O)(C1)C(O)=O; [
    B-](CCCC[C@@]1(C[C@H](CN1)N)C(=O)O)(O)(O
    )O; N[CH]1CN[C](CCCC[B-](O)(O)O)(C1)C(O)
    =O    		 4-[(2~{R},4~{R})-4-azanyl-2-carboxy-pyrrolidin-2-yl]butyl-tris(oxidanyl)boranuide
    13236
    A1H0B    		 3 C8 H16 B N O4 InChI=1S/C8H16BNO4/c11-8(
    12)7-6(3-5-10-7)2-1-4-9(1
    3)14/h6-7,10,13-14H,1-5H2
    ,(H,11,12)/t6-,7+/m1/s1;
    AMHQFAXDSRWEOU-RQJHMYQMSA-N    		 B(CCC[C@@H]1CCN[C@@H]1C(=O)O)(O)O; OB(O)
    CCC[C@@H]1CCN[C@@H]1C(O)=O; OB(O)CCC[CH]
    1CCN[CH]1C(O)=O; B(CCCC1CCNC1C(=O)O)(O)O    		 (2~{S},3~{R})-3-[3-(dihydroxyboranyl)propyl]pyrrolidine-2-carboxylic acid
    13237
    A1H0C    		 3 C19 H14 Cl N O4 InChI=1S/C19H14ClNO4/c20-
    13-8-9-15(19(23)24)16(10-
    13)21-18(22)11-25-17-7-3-
    5-12-4-1-2-6-14(12)17/h1-
    10H,11H2,(H,21,22)(H,23,2
    4);
    OKFVCWAYHJMQFA-UHFFFAOYSA-N    		 c1ccc2c(c1)cccc2OCC(=O)Nc3cc(ccc3C(=O)O)
    Cl; OC(=O)c1ccc(Cl)cc1NC(=O)COc2cccc3ccc
    cc23    		 4-chloranyl-2-(2-naphthalen-1-yloxyethanoylamino)benzoic acid
    13238
    A1H0D    		 6 C14 H8 N2 O10 InChI=1S/C14H8N2O10/c17-1
    0(18)3-1-5(12(21)22)16-9(
    14(25)26)7(3)8-4(11(19)20
    )2-6(15-8)13(23)24/h1-2,1
    5H,(H,17,18)(H,19,20)(H,2
    1,22)(H,23,24)(H,25,26);
    OMWMZNBYJDZPNX-UHFFFAOYSA-N    		 c1c(c([nH]c1C(=O)O)c2c(cc(nc2C(=O)O)C(=O
    )O)C(=O)O)C(=O)O; OC(=O)c1[nH]c(c(c1)C(O
    )=O)c2c(cc(nc2C(O)=O)C(O)=O)C(O)=O    		 3-(3,5-dicarboxy-1~{H}-pyrrol-2-yl)pyridine-2,4,6-tricarboxylic acid;
    PYRROLOQUINOLINE QUINONE [CHARGED]
    13239
    A1H0F    		 5 C5 H8 F2 O3 InChI=1S/C5H8F2O3/c6-5(7)
    2-10-3(1-8)4(5)9/h3-4,8-9
    H,1-2H2/t3-,4-/m1/s1;
    XLFTWOXMFCMHBS-QWWZWVQMSA-N    		 C1C([C@@H]([C@H](O1)CO)O)(F)F; OC[C@H]1O
    CC(F)(F)[C@@H]1O; C1C(C(C(O1)CO)O)(F)F;
    OC[CH]1OCC(F)(F)[CH]1O    		 (2~{R},3~{R})-4,4-bis(fluoranyl)-2-(hydroxymethyl)oxolan-3-ol
    13240
    A1H0G    		 1 C8 H7 N S InChI=1S/C8H7NS/c9-7-1-2-
    8-6(5-7)3-4-10-8/h1-5H,9H
    2;
    ZUPYTANKWDPRDP-UHFFFAOYSA-N    		 c1cc2c(ccs2)cc1N; Nc1ccc2sccc2c1 1-benzothiophen-5-amine
    13241
    A1H0J    		 1 C8 H10 I N InChI=1S/C8H10IN/c1-6(10)
    7-2-4-8(9)5-3-7/h2-6H,10H
    2,1H3/t6-/m1/s1;
    HLCLTOJXMUXWQW-ZCFIWIBFSA-N    		 CC(c1ccc(cc1)I)N; C[C@H](c1ccc(cc1)I)N;
    C[CH](N)c1ccc(I)cc1; C[C@@H](N)c1ccc(I)c
    c1    		 (1~{R})-1-(4-iodophenyl)ethanamine
    13242
    A1H0K    		 1 C7 H5 I N2 S InChI=1S/C7H5IN2S/c8-4-1-
    2-5-6(3-4)11-7(9)10-5/h1-
    3H,(H2,9,10);
    WMKLSFIAHMBOTP-UHFFFAOYSA-N    		 c1cc2c(cc1I)sc(n2)N; Nc1sc2cc(I)ccc2n1 6-iodanyl-2,3-dihydro-1,3-benzothiazol-2-amine
    13243
    A1H0L    		 1 C10 H8 O2 S InChI=1S/C10H8O2S/c11-10(
    12)5-7-6-13-9-4-2-1-3-8(7
    )9/h1-4,6H,5H2,(H,11,12);
    VFZQJKXVHYZXMM-UHFFFAOYSA-N    		 c1ccc2c(c1)c(cs2)CC(=O)O; OC(=O)Cc1csc2c
    cccc12    		 2-(1-benzothiophen-3-yl)ethanoic acid
    13244
    A1H0M    		 1 C7 H5 Br N2 S InChI=1S/C7H5BrN2S/c8-4-1
    -2-5-6(3-4)11-7(9)10-5/h1
    -3H,(H2,9,10);
    VZEBSJIOUMDNLY-UHFFFAOYSA-N    		 Nc1sc2cc(Br)ccc2n1; c1cc2c(cc1Br)sc(n2)N 6-bromanyl-1,3-benzothiazol-2-amine
    13245
    A1H0N    		 1 C8 H10 Br N InChI=1S/C8H10BrN/c1-6(10
    )7-2-4-8(9)5-3-7/h2-6H,10
    H2,1H3/t6-/m1/s1;
    SOZMSEPDYJGBEK-ZCFIWIBFSA-N    		 CC(c1ccc(cc1)Br)N; C[C@H](c1ccc(cc1)Br)N
    ; C[C@@H](N)c1ccc(Br)cc1; C[CH](N)c1ccc(
    Br)cc1    		 (1~{R})-1-(4-bromophenyl)ethanamine
    13246
    A1H0P    		 0 C6 H12 O9 S InChI=1S/C6H12O9S/c7-1-2-
    3(8)5(15-16(11,12)13)4(9)
    6(10)14-2/h2-10H,1H2,(H,1
    1,12,13)/t2-,3-,4+,5+,6+/
    m1/s1;
    HHRMGTRTCHNCRO-PQMKYFCFSA-N    		 C([C@@H]1[C@H]([C@@H]([C@@H]([C@H](O1)O)
    O)OS(=O)(=O)O)O)O; OC[C@H]1O[C@H](O)[C@@
    H](O)[C@@H](O[S](O)(=O)=O)[C@@H]1O; OC[C
    H]1O[CH](O)[CH](O)[CH](O[S](O)(=O)=O)[CH
    ]1O; C(C1C(C(C(C(O1)O)O)OS(=O)(=O)O)O)O    		 3-O-sulfo-alpha-D-mannopyranose;
    [(2R,3R,4S,5S,6S)-2-(hydroxymethyl)-3,5,6-tris(oxidanyl)oxan-4-yl] hydrogen sulfate
    13247
    A1H0Q    		 1 C12 H21 Cl N6 O5 InChI=1S/C12H21ClN6O5/c13
    -1-2-23-11-8(10(22)9(21)7
    (5-20)24-11)19-4-6(17-18-
    19)3-16-12(14)15/h4,7-11,
    20-22H,1-3,5H2,(H4,14,15,
    16)/t7-,8+,9-,10-,11+/m1/
    s1;
    HOLDLWPLZAVQFV-QGKZMRNZSA-N    		 NC(=N)NCc1cn(nn1)[CH]2[CH](O)[CH](O)[CH]
    (CO)O[CH]2OCCCl; c1c(nnn1C2C(C(C(OC2OCCC
    l)CO)O)O)CNC(=N)N; [H]/N=C(\N)/NCc1cn(nn
    1)[C@H]2[C@H]([C@@H]([C@H](O[C@@H]2OCCCl
    )CO)O)O; NC(=N)NCc1cn(nn1)[C@H]2[C@@H](O
    )[C@H](O)[C@@H](CO)O[C@@H]2OCCCl    		 1-[[1-[(2S,3S,4R,5S,6R)-2-(2-chloroethyloxy)-6-(hydroxymethyl)-4,5-bis(oxidanyl)oxan-3-yl]-1,2,3-triazol-4-yl]methyl]guanidine
    13248
    A1H0S    		 4 C13 H17 N5 InChI=1S/C13H17N5/c1-7-5-
    9-10(6-8(7)2)18-12(15-9)1
    6-11(14)17-13(18,3)4/h5-6
    H,1-4H3,(H3,14,15,16,17);
    LEFFLPPLRAOVAW-UHFFFAOYSA-N    		 Cc1cc2NC3=NC(=NC(C)(C)N3c2cc1C)N; Cc1cc2
    c(cc1C)N3C(=NC(=NC3(C)C)N)N2    		 4,4,7,8-tetramethyl-10~{H}-[1,3,5]triazino[1,2-a]benzimidazol-2-amine;
    Mecillinam, bound form
    13249
    A1H0T    		 4 C8 H7 Cl2 N5 InChI=1S/C8H7Cl2N5/c9-3-1
    -4(10)6-5(2-3)13-8(14-6)1
    5-7(11)12/h1-2H,(H5,11,12
    ,13,14,15);
    OGKMGWPIDIMCSH-UHFFFAOYSA-N    		 NC(=N)Nc1[nH]c2cc(Cl)cc(Cl)c2n1; c1c(cc(
    c2c1[nH]c(n2)NC(=N)N)Cl)Cl; [H]/N=C(\N)/
    Nc1[nH]c2cc(cc(c2n1)Cl)Cl    		 1-[4,6-bis(chloranyl)-1~{H}-benzimidazol-2-yl]guanidine
    13250
    A1H0U    		 3 C12 H15 N5 O InChI=1S/C12H15N5O/c1-12(
    2)16-10(13)15-11-14-8-5-4
    -7(18-3)6-9(8)17(11)12/h4
    -6H,1-3H3,(H3,13,14,15,16
    );
    PUAPHYUVJNSWOL-UHFFFAOYSA-N    		 CC1(N=C(N=C2N1c3cc(ccc3N2)OC)N)C; COc1cc
    c2NC3=NC(=NC(C)(C)N3c2c1)N    		 7-methoxy-4,4-dimethyl-10~{H}-[1,3,5]triazino[1,2-a]benzimidazol-2-amine
    13251
    A1H0V    		 4 C8 H7 Cl2 N5 InChI=1S/C8H7Cl2N5/c9-3-1
    -5-6(2-4(3)10)14-8(13-5)1
    5-7(11)12/h1-2H,(H5,11,12
    ,13,14,15);
    XEBPUCFKEPJQFT-UHFFFAOYSA-N    		 NC(=N)Nc1[nH]c2cc(Cl)c(Cl)cc2n1; c1c2c(c
    c(c1Cl)Cl)nc([nH]2)NC(=N)N; [H]/N=C(/N)\
    Nc1[nH]c2cc(c(cc2n1)Cl)Cl    		 1-[5,6-bis(chloranyl)-1~{H}-benzimidazol-2-yl]guanidine
    13252
    A1H0W    		 4 C9 H11 N5 O InChI=1S/C9H11N5O/c1-15-5
    -2-3-6-7(4-5)13-9(12-6)14
    -8(10)11/h2-4H,1H3,(H5,10
    ,11,12,13,14);
    UNAQOMVIYOSKDN-UHFFFAOYSA-N    		 COc1ccc2c(c1)nc([nH]2)NC(=N)N; COc1ccc2[
    nH]c(NC(N)=N)nc2c1; [H]/N=C(\N)/Nc1[nH]c
    2ccc(cc2n1)OC    		 1-(5-methoxy-1~{H}-benzimidazol-2-yl)guanidine;
    O-PHOSPHONO-D-THREONINE
    13253
    A1H0Z    		 0 C5 H13 O8 P InChI=1S/C5H13O8P/c6-1-3(
    7)5(9)4(8)2-13-14(10,11)1
    2/h3-9H,1-2H2,(H2,10,11,1
    2)/t3-,4+,5-/m0/s1;
    VJDOAZKNBQCAGE-LMVFSUKVSA-N    		 C([C@@H]([C@@H]([C@@H](COP(=O)(O)O)O)O)O
    )O; OC[C@H](O)[C@H](O)[C@H](O)CO[P](O)(O
    )=O; C(C(C(C(COP(=O)(O)O)O)O)O)O; OC[CH]
    (O)[CH](O)[CH](O)CO[P](O)(O)=O    		 D-Ribitol-5-phosphate;
    [(2R,3S,4S)-2,3,4,5-tetrakis(oxidanyl)pentyl] dihydrogen phosphate
    13254
    A1H10    		 0 C6 H10 O10 S InChI=1S/C6H10O10S/c7-1-2
    (8)4(16-17(12,13)14)6(11)
    15-3(1)5(9)10/h1-4,6-8,11
    H,(H,9,10)(H,12,13,14)/t1
    -,2-,3-,4+,6+/m0/s1;
    COJBCAMFZDFGFK-AZLKCVHYSA-N    		 C1(C(C(OC(C1OS(=O)(=O)O)O)C(=O)O)O)O; [C
    @@H]1([C@@H]([C@H](O[C@H]([C@@H]1OS(=O)(
    =O)O)O)C(=O)O)O)O; O[CH]1O[CH]([CH](O)[C
    H](O)[CH]1O[S](O)(=O)=O)C(O)=O; O[C@@H]1
    O[C@@H]([C@@H](O)[C@H](O)[C@H]1O[S](O)(=
    O)=O)C(O)=O    		 2-O-sulfo-beta-D-glucopyranuronic acid;
    O2-SULFO-GLUCURONIC ACID;
    2-O-sulfo-beta-D-glucuronic acid;
    2-O-sulfo-D-glucuronic acid;
    2-O-sulfo-glucuronic acid
    13255
    A1H11    		 2 C17 H25 N3 O5 S InChI=1S/C17H25N3O5S/c1-4
    -7-20-8-5-6-12(20)11-19-1
    7(21)14-9-13(26(18,22)23)
    10-15(24-2)16(14)25-3/h4,
    9-10,12H,1,5-8,11H2,2-3H3
    ,(H,19,21)(H2,18,22,23)/t
    12-/m1/s1;
    RYJXBGGBZJGVQF-GFCCVEGCSA-N    		 COc1cc(cc(C(=O)NC[CH]2CCCN2CC=C)c1OC)[S]
    (N)(=O)=O; COc1cc(cc(c1OC)C(=O)NC[C@H]2C
    CCN2CC=C)S(=O)(=O)N; COc1cc(cc(C(=O)NC[C
    @H]2CCCN2CC=C)c1OC)[S](N)(=O)=O; COc1cc(
    cc(c1OC)C(=O)NCC2CCCN2CC=C)S(=O)(=O)N    		 Veralipride, (R)-;
    2,3-dimethoxy-N-[[(2R)-1-prop-2-enylpyrrolidin-2-yl]methyl]-5-sulfamoyl-benzamide;
    Veralipride
    13256
    A1H13    		 0 C9 H14 O InChI=1S/C9H14O/c1-7-4-8(
    10)6-9(2,3)5-7/h4H,5-6H2,
    1-3H3;
    HJOVHMDZYOCNQW-UHFFFAOYSA-N    		 CC1=CC(=O)CC(C)(C)C1; CC1=CC(=O)CC(C1)(C
    )C    		 3,5,5-trimethylcyclohex-2-en-1-one;
    Isophorone
    13257
    A1H14    		 8 C25 H24 N6 O2 InChI=1S/C25H24N6O2/c1-2-
    21(32)30-14-6-7-18(15-30)
    31-25-22(24(26)27-16-28-2
    5)23(29-31)17-10-12-20(13
    -11-17)33-19-8-4-3-5-9-19
    /h2-5,8-13,16,18H,1,6-7,1
    4-15H2,(H2,26,27,28)/t18-
    /m0/s1;
    XYFPWWZEPKGCCK-SFHVURJKSA-N    		 Nc1ncnc2n(nc(c3ccc(Oc4ccccc4)cc3)c12)[CH
    ]5CCCN(C5)C(=O)C=C; C=CC(=O)N1CCCC(C1)n2
    c3c(c(n2)c4ccc(cc4)Oc5ccccc5)c(ncn3)N; C
    =CC(=O)N1CCC[C@@H](C1)n2c3c(c(n2)c4ccc(c
    c4)Oc5ccccc5)c(ncn3)N; Nc1ncnc2n(nc(c3cc
    c(Oc4ccccc4)cc3)c12)[C@H]5CCCN(C5)C(=O)C
    =C    		 Ibrutinib (unbound form);
    1-[(3S)-3-[4-azanyl-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one
    13258
    A1H15    		 4 C9 H14 N6 O2 S InChI=1S/C9H14N6O2S/c10-8
    (11)15-9(12)14-5-6-1-3-7(
    4-2-6)18(13,16)17/h1-4H,5
    H2,(H2,13,16,17)(H6,10,11
    ,12,14,15);
    ANGRTLKLSBCWDK-UHFFFAOYSA-N    		 c1cc(ccc1CNC(=N)NC(=N)N)S(=O)(=O)N; NC(=
    N)NC(=N)NCc1ccc(cc1)[S](N)(=O)=O; [H]/N=
    C(\N)/N/C(=N\[H])/NCc1ccc(cc1)S(=O)(=O)N    		 1-carbamimidoyl-3-[(4-sulfamoylphenyl)methyl]guanidine
    13259
    A1H16    		 1 C11 H11 N2 O6 P S2 InChI=1S/C11H11N2O6PS2/c1
    -5-9(14)7(2-8-10(15)13-11
    (21)22-8)6(3-12-5)4-19-20
    (16,17)18/h2-3,14H,4H2,1H
    3,(H,13,15,21)(H2,16,17,1
    8)/b8-2-;
    WJDPAGLWZIPYMX-WAPJZHGLSA-N    		 Cc1ncc(CO[P](O)(O)=O)c(C=C2SC(=S)NC2=O)c
    1O; Cc1c(c(c(cn1)COP(=O)(O)O)C=C2C(=O)NC
    (=S)S2)O; Cc1c(c(c(cn1)COP(=O)(O)O)/C=C\
    2/C(=O)NC(=S)S2)O; Cc1ncc(CO[P](O)(O)=O)
    c(\C=C\2SC(=S)NC\2=O)c1O    		 [6-methyl-5-oxidanylidene-4-[(4-oxidanylidene-2-sulfanylidene-1,3-thiazol-5-yl)methyl]-4~{H}-pyridin-3-yl]methyl dihydrogen phosphate
    13260
    A1H17    		 1 C16 H15 Cl2 N3 O4 S InChI=1S/C16H15Cl2N3O4S/c
    1-8-6-12(25-15(8)16(22)21
    (2)3)26(23,24)20-11-5-4-9
    (17)13-10(18)7-19-14(11)1
    3/h4-7,19-20H,1-3H3;
    XQZSOWNOTOQJFP-UHFFFAOYSA-N    		 CN(C)C(=O)c1oc(cc1C)[S](=O)(=O)Nc2ccc(Cl
    )c3c(Cl)c[nH]c23; Cc1cc(oc1C(=O)N(C)C)S(
    =O)(=O)Nc2ccc(c3c2[nH]cc3Cl)Cl    		 5-[[3,4-bis(chloranyl)-1~{H}-indol-7-yl]sulfamoyl]-~{N},~{N},3-trimethyl-furan-2-carboxamide;
    ethane
    13261
    A1H18    		 1 C21 H22 Cl2 N4 O5 S InChI=1S/C21H22Cl2N4O5S/c
    1-11-9-16(32-19(11)21(29)
    27-7-5-12(6-8-27)20(28)24
    -2)33(30,31)26-15-4-3-13(
    22)17-14(23)10-25-18(15)1
    7/h3-4,9-10,12,25-26H,5-8
    H2,1-2H3,(H,24,28);
    IUAIKPCCBLHWMQ-UHFFFAOYSA-N    		 Cc1cc(oc1C(=O)N2CCC(CC2)C(=O)NC)S(=O)(=O
    )Nc3ccc(c4c3[nH]cc4Cl)Cl; CNC(=O)C1CCN(C
    C1)C(=O)c2oc(cc2C)[S](=O)(=O)Nc3ccc(Cl)c
    4c(Cl)c[nH]c34    		 1-[5-[[3,4-bis(chloranyl)-1~{H}-indol-7-yl]sulfamoyl]-3-methyl-furan-2-yl]carbonyl-~{N}-methyl-piperidine-4-carboxamide
    13262
    A1H19    		 1 C29 H33 N3 O3 InChI=1S/C29H33N3O3/c1-6-
    32(7-2)17-19-8-11-27(35-5
    )25(14-19)26-16-24-21(12-
    13-30-28(24)31-26)20-9-10
    -22(29(33)34)23(15-20)18(
    3)4/h8-16,18H,6-7,17H2,1-
    5H3,(H,30,31)(H,33,34);
    XKLPRHHLSQBUIC-UHFFFAOYSA-N    		 CCN(CC)Cc1ccc(c(c1)c2cc3c(ccnc3[nH]2)c4c
    cc(c(c4)C(C)C)C(=O)O)OC; CCN(CC)Cc1ccc(O
    C)c(c1)c2[nH]c3nccc(c4ccc(C(O)=O)c(c4)C(
    C)C)c3c2    		 4-[2-[5-(diethylaminomethyl)-2-methoxy-phenyl]-1~{H}-pyrrolo[2,3-b]pyridin-4-yl]-2-propan-2-yl-benzoic acid
    13263
    A1H1A    		 1 C20 H40 O23 P2 InChI=1S/C20H40O23P2/c21-
    1-7(24)13(28)9(26)5-38-45
    (35,36)43-18-12(3-23)41-2
    0(16(18)31)37-4-8(25)14(2
    9)10(27)6-39-44(33,34)42-
    17-11(2-22)40-19(32)15(17
    )30/h7-32H,1-6H2,(H,33,34
    )(H,35,36)/t7-,8-,9+,10+,
    11+,12+,13-,14-,15+,16+,1
    7+,18+,19+,20+/m0/s1;
    HIDLWJXKOHQXBH-VBFGRUPISA-N    		 C([C@@H]1[C@H]([C@H]([C@@H](O1)O)O)OP(=O
    )(O)OC[C@H]([C@H]([C@H](CO[C@H]2[C@@H]([
    C@@H]([C@H](O2)CO)OP(=O)(O)OC[C@H]([C@H]
    ([C@H](CO)O)O)O)O)O)O)O)O; C(C1C(C(C(O1)
    O)O)OP(=O)(O)OCC(C(C(COC2C(C(C(O2)CO)OP(
    =O)(O)OCC(C(C(CO)O)O)O)O)O)O)O)O; OC[C@H
    ](O)[C@H](O)[C@H](O)CO[P](O)(=O)O[C@H]1[
    C@@H](O)[C@H](OC[C@H](O)[C@H](O)[C@H](O)
    CO[P](O)(=O)O[C@H]2[C@@H](O)[C@H](O)O[C@
    @H]2CO)O[C@@H]1CO; OC[CH](O)[CH](O)[CH](
    O)CO[P](O)(=O)O[CH]1[CH](O)[CH](OC[CH](O
    )[CH](O)[CH](O)CO[P](O)(=O)O[CH]2[CH](O)
    [CH](O)O[CH]2CO)O[CH]1CO    		 Haemophilus influenzae type b (Hib) DP2 oligosaccharide;
    [(2~{R},3~{S},4~{R},5~{R})-2-(hydroxymethyl)-4,5-bis(oxidanyl)oxolan-3-yl] [(2~{R},3~{S},4~{S})-5-[(2~{R},3~{R},4~{S},5~{R})-5-(hydroxymethyl)-3-oxidanyl-4-[oxidanyl-[(2~{R},3~{S},4~{S})-2,3,4,5-tetrakis(oxidanyl)pentoxy]phosphoryl]oxy-oxolan-2-yl]oxy-2,3,4-tris(oxidanyl)pentyl] hydrogen phosphate
    13264
    A1H1B    		 0 C7 H14 O7 InChI=1S/C7H14O7/c8-1-2(9
    )6-4(11)3(10)5(12)7(13)14
    -6/h2-13H,1H2/t2-,3+,4-,5
    -,6-,7-/m1/s1;
    BGWQRWREUZVRGI-IPQSZEQASA-N    		 C(C(C1C(C(C(C(O1)O)O)O)O)O)O; C([C@H]([C
    @@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O)O)O
    )O)O)O; OC[C@@H](O)[C@H]1O[C@@H](O)[C@H]
    (O)[C@@H](O)[C@H]1O; OC[CH](O)[CH]1O[CH]
    (O)[CH](O)[CH](O)[CH]1O    		 D-glycero-beta-D-galacto-heptopyranose;
    D-glycero-beta-D-galacto-heptose;
    D-glycero-D-galacto-heptose;
    D-glycero-galacto-heptose;
    D-GLYCERO-D-GALACTO-HEPTOPYRANOSE;
    (2R,3R,4S,5R,6R)-6-[(1R)-1,2-bis(oxidanyl)ethyl]oxane-2,3,4,5-tetrol
    13265
    A1H1F    		 0 C6 H12 O8 S InChI=1S/C6H12O8S/c7-3-2(
    1-15(11,12)13)14-6(10)5(9
    )4(3)8/h2-10H,1H2,(H,11,1
    2,13)/t2-,3+,4+,5-,6-/m1/
    s1;
    QFBWOLBPVQLZEH-FPRJBGLDSA-N    		 C(C1C(C(C(C(O1)O)O)O)O)S(=O)(=O)O; O[C@@
    H]1O[C@H](C[S](O)(=O)=O)[C@H](O)[C@H](O)
    [C@H]1O; C([C@@H]1[C@@H]([C@@H]([C@H]([C
    @@H](O1)O)O)O)O)S(=O)(=O)O; O[CH]1O[CH](
    C[S](O)(=O)=O)[CH](O)[CH](O)[CH]1O    		 6-deoxy-6-sulfo-beta-D-galacto-heptopyranose;
    6-deoxy-6-sulfo-beta-D-galacto-heptose;
    6-deoxy-6-sulfo-D-galacto-heptose;
    6-deoxy-6-sulfo-galacto-heptose;
    6-DEOXY-6-SULFO-D-GALACTO-HEPTOPYRANOSE;
    [(2S,3R,4S,5R,6R)-3,4,5,6-tetrakis(oxidanyl)oxan-2-yl]methanesulfonic acid
    13266
    A1H1I    		 2 C29 H29 Cl2 F N4 O4 InChI=1S/C29H29Cl2FN4O4/c
    1-34-29(38)25(14-20-6-3-2
    -4-7-20)36(28(37)18-40-27
    -10-8-22(30)16-24(27)31)1
    2-5-13-39-26-11-9-23(32)1
    5-21(26)17-35(34)19-33/h2
    -4,6-11,15-16,19,25,33H,5
    ,12-14,17-18H2,1H3/t25-/m
    0/s1;
    NQCXTIOJRFEOCJ-VWLOTQADSA-N    		 CN1N(Cc2cc(F)ccc2OCCCN([C@@H](Cc3ccccc3)
    C1=O)C(=O)COc4ccc(Cl)cc4Cl)C=N; CN1N(Cc2
    cc(F)ccc2OCCCN([CH](Cc3ccccc3)C1=O)C(=O)
    COc4ccc(Cl)cc4Cl)C=N; CN1C(=O)[C@@H](N(C
    CCOc2ccc(cc2CN1C=N)F)C(=O)COc3ccc(cc3Cl)
    Cl)Cc4ccccc4; CN1C(=O)C(N(CCCOc2ccc(cc2C
    N1C=N)F)C(=O)COc3ccc(cc3Cl)Cl)Cc4ccccc4    		 (7~{S})-6-[2-[2,4-bis(chloranyl)phenoxy]ethanoyl]-14-fluoranyl-10-(iminomethyl)-9-methyl-7-(phenylmethyl)-2-oxa-6,9,10-triazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-8-one
    13267
    A1H1J    		 1 C26 H26 Cl F N4 O3 InChI=1S/C26H26ClFN4O3/c1
    -31(32(18-29)16-21-13-8-1
    4-22(27)24(21)28)25(33)23
    (15-19-9-4-2-5-10-19)30-2
    6(34)35-17-20-11-6-3-7-12
    -20/h2-14,18,23,29H,15-17
    H2,1H3,(H,30,34)/b29-18-/
    t23-/m0/s1;
    BOZJGVNWUGIXOM-FVEJEDPZSA-N    		 CN(N(Cc1cccc(Cl)c1F)C=N)C(=O)[C@H](Cc2cc
    ccc2)NC(=O)OCc3ccccc3; CN(N(Cc1cccc(Cl)c
    1F)C=N)C(=O)[CH](Cc2ccccc2)NC(=O)OCc3ccc
    cc3; CN(C(=O)C(Cc1ccccc1)NC(=O)OCc2ccccc
    2)N(Cc3cccc(c3F)Cl)C=N; [H]/N=C\N(Cc1ccc
    c(c1F)Cl)N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)
    OCc3ccccc3    		 (phenylmethyl) ~{N}-[(2~{S})-1-[[(3-chloranyl-2-fluoranyl-phenyl)methyl-(iminomethyl)amino]-methyl-amino]-1-oxidanylidene-3-phenyl-propan-2-yl]carbamate
    13268
    A1H1K    		 1 C29 H34 Cl N5 O3 S InChI=1S/C29H34ClN5O3S/c1
    -29(2,3)25(33-26(36)24-11
    -8-16-39-24)27(37)32-23(1
    7-20-9-6-5-7-10-20)28(38)
    34(4)35(19-31)18-21-12-14
    -22(30)15-13-21/h5-16,19,
    23,25,31H,17-18H2,1-4H3,(
    H,32,37)(H,33,36)/b31-19-
    /t23-,25+/m0/s1;
    KRDFOVBETAPJMT-JNNRUENRSA-N    		 CC(C)(C)C(C(=O)NC(Cc1ccccc1)C(=O)N(C)N(C
    c2ccc(cc2)Cl)C=N)NC(=O)c3cccs3; [H]/N=C\
    N(Cc1ccc(cc1)Cl)N(C)C(=O)[C@H](Cc2ccccc2
    )NC(=O)[C@H](C(C)(C)C)NC(=O)c3cccs3; CN(
    N(Cc1ccc(Cl)cc1)C=N)C(=O)[C@H](Cc2ccccc2
    )NC(=O)[C@@H](NC(=O)c3sccc3)C(C)(C)C; CN
    (N(Cc1ccc(Cl)cc1)C=N)C(=O)[CH](Cc2ccccc2
    )NC(=O)[CH](NC(=O)c3sccc3)C(C)(C)C    		 ~{N}-[(2~{S})-1-[[(2~{S})-1-[[(4-chlorophenyl)methyl-(iminomethyl)amino]-methyl-amino]-1-oxidanylidene-3-phenyl-propan-2-yl]amino]-3,3-dimethyl-1-oxidanylidene-butan-2-yl]thiophene-2-carboxamide
    13269
    A1H1M    		 3 C27 H48 O11 InChI=1S/C27H48O11/c1-2-3
    -14-4-6-15(7-5-14)16-8-10
    -17(11-9-16)35-26-24(34)2
    2(32)25(19(13-29)37-26)38
    -27-23(33)21(31)20(30)18(
    12-28)36-27/h14-34H,2-13H
    2,1H3/t14-,15-,16-,17+,18
    -,19-,20-,21+,22-,23-,24-
    ,25-,26-,27-/m1/s1;
    ZESBUFKOCABQIP-YJUXXZBVSA-N    		 CCC[CH]1CC[CH](CC1)[CH]2CC[CH](CC2)O[CH]
    3O[CH](CO)[CH](O[CH]4O[CH](CO)[CH](O)[CH
    ](O)[CH]4O)[CH](O)[CH]3O; CCCC1CCC(CC1)C
    2CCC(CC2)OC3C(C(C(C(O3)CO)OC4C(C(C(C(O4)
    CO)O)O)O)O)O; CCCC1CCC(CC1)C2CCC(CC2)O[C
    @H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O[C@
    @H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)
    O)O)O; CCC[C@@H]1CC[C@H](CC1)[C@H]2CC[C@
    H](CC2)O[C@@H]3O[C@H](CO)[C@@H](O[C@H]4O
    [C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@H](
    O)[C@H]3O    		 4-trans-(4-trans-Propylcyclohexyl)-cyclohexyl alpha-maltoside;
    (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(2R,3S,4R,5R,6R)-2-(hydroxymethyl)-4,5-bis(oxidanyl)-6-[4-(4-propylcyclohexyl)cyclohexyl]oxy-oxan-3-yl]oxy-oxane-3,4,5-triol
    13270
    A1H1O    		 1 C42 H31 O5 P InChI=1S/C42H31O5P/c43-41
    -37-33-15-35(31-13-27-23-
    9-21(25(27)11-29(31)33)17
    -5-1-3-7-19(17)23)39(37)4
    2(47-48(44,45)46)40-36-16
    -34(38(40)41)30-12-26-22-
    10-24(28(26)14-32(30)36)2
    0-8-4-2-6-18(20)22/h1-8,1
    1-14,21-24,33-36,43H,9-10
    ,15-16H2,(H2,44,45,46)/t2
    1-,22+,23+,24-,33-,34+,35
    +,36-;
    HFERXAIYEUEWDE-FCODNRGNSA-N    		 c1ccc2c(c1)C3CC2c4c3cc5c(c4)C6CC5c7c6c(c
    8c(c7O)C9CC8c1c9cc2c(c1)C1CC2c2c1cccc2)O
    P(=O)(O)O; Oc1c2[CH]3C[CH](c4cc5[CH]6C[C
    H](c7ccccc67)c5cc34)c2c(O[P](O)(O)=O)c8[
    CH]9C[CH](c%10cc%11[CH]%12C[CH](c%13cccc
    c%12%13)c%11cc9%10)c18; c1ccc2c(c1)[C@H]
    3C[C@@H]2c4c3cc5c(c4)[C@@H]6C[C@H]5c7c6c
    (c8c(c7O)[C@H]9C[C@@H]8c1c9cc2c(c1)[C@@H
    ]1C[C@H]2c2c1cccc2)OP(=O)(O)O; Oc1c2[C@H
    ]3C[C@H](c4cc5[C@@H]6C[C@@H](c7ccccc67)c
    5cc34)c2c(O[P](O)(O)=O)c8[C@H]9C[C@H](c%
    10cc%11[C@@H]%12C[C@@H](c%13ccccc%12%13)
    c%11cc9%10)c18    		 (1R,5S,9S,16R,20R,24S,28S,35R)-22-(Dihydroxyphosphoryloxy)tridecacyclo[22.14.1.15,20.19,16.128,35.02,23.04,21.06,19.08,17.010,15.025,38.027,36.029,34]dotetraconta-2(23),3,6,8(17),10,12,14,18,21,25,27(36),29,31,33,37-pentadecaen-3-ol
    13271
    A1H1P    		 2 C17 H25 N3 O5 S InChI=1S/C17H25N3O5S/c1-4
    -7-20-8-5-6-12(20)11-19-1
    7(21)14-9-13(26(18,22)23)
    10-15(24-2)16(14)25-3/h4,
    9-10,12H,1,5-8,11H2,2-3H3
    ,(H,19,21)(H2,18,22,23)/t
    12-/m0/s1;
    RYJXBGGBZJGVQF-LBPRGKRZSA-N    		 COc1cc(cc(C(=O)NC[CH]2CCCN2CC=C)c1OC)[S]
    (N)(=O)=O; COc1cc(cc(c1OC)C(=O)NC[C@@H]2
    CCCN2CC=C)S(=O)(=O)N; COc1cc(cc(C(=O)NC[
    C@@H]2CCCN2CC=C)c1OC)[S](N)(=O)=O; COc1c
    c(cc(c1OC)C(=O)NCC2CCCN2CC=C)S(=O)(=O)N    		 Veralipride, (S)-;
    2,3-dimethoxy-N-[[(2S)-1-prop-2-enylpyrrolidin-2-yl]methyl]-5-sulfamoyl-benzamide;
    Veralipride
    13272
    A1H1Q    		 3 C41 H44 N8 O9 S3 InChI=1S/C41H44N8O9S3/c1-
    47-18-24(43-36(52)7-5-11-
    58-32-16-27-26(15-31(32)5
    7-3)40(55)49-10-4-6-25(49
    )17-42-27)14-28(47)38(53)
    44-23-8-9-33-22(12-23)13-
    34(61-33)39(54)46-35-19-4
    8(2)37(45-35)41(56)60-21-
    30(51)29(50)20-59/h8-9,12
    -19,25,29-30,50-51,59H,4-
    7,10-11,20-21H2,1-3H3,(H,
    43,52)(H,44,53)(H,46,54);
    KAPRUVBCCMGSEO-UHFFFAOYSA-N    		 Cn1cc(cc1C(=O)Nc2ccc3c(c2)cc(s3)C(=O)Nc4
    cn(c(n4)C(=O)SC[C@H]([C@@H](CS)O)O)C)NC(
    =O)CCCOc5cc6c(cc5OC)C(=O)N7CCC[C@H]7C=N6
    ; Cn1cc(cc1C(=O)Nc2ccc3c(c2)cc(s3)C(=O)N
    c4cn(c(n4)C(=O)SCC(C(CS)O)O)C)NC(=O)CCCO
    c5cc6c(cc5OC)C(=O)N7CCCC7C=N6; COc1cc2C(
    =O)N3CCC[CH]3C=Nc2cc1OCCCC(=O)Nc4cn(C)c(
    c4)C(=O)Nc5ccc6sc(cc6c5)C(=O)Nc7cn(C)c(n
    7)C(=O)SC[CH](O)[CH](O)CS; COc1cc2C(=O)N
    3CCC[C@H]3C=Nc2cc1OCCCC(=O)Nc4cn(C)c(c4)
    C(=O)Nc5ccc6sc(cc6c5)C(=O)Nc7cn(C)c(n7)C
    (=O)SC[C@@H](O)[C@H](O)CS    		 ~{S}-[(2~{S},3~{S})-2,3-bis(oxidanyl)-4-sulfanyl-butyl] 4-[[5-[[4-[4-[[(6~{a}~{S})-2-methoxy-11-oxidanylidene-6~{a},7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1-methyl-pyrrol-2-yl]carbonylamino]-1-benzothiophen-2-yl]carbonylamino]-1-methyl-imidazole-2-carbothioate
    13273
    A1H1R    		 5 C39 H40 N8 O8 S InChI=1S/C39H40N8O8S/c1-5
    -54-39(52)35-43-33(21-46(
    35)3)44-37(50)32-15-22-14
    -23(10-11-31(22)56-32)42-
    36(49)28-16-24(20-45(28)2
    )41-34(48)9-7-13-55-30-18
    -27-26(17-29(30)53-4)38(5
    1)47-12-6-8-25(47)19-40-2
    7/h10-11,14-21,25H,5-9,12
    -13H2,1-4H3,(H,41,48)(H,4
    2,49)(H,44,50)/t25-/m1/s1;
    FOOOXHGRWPRUKF-RUZDIDTESA-N    		 CCOC(=O)c1nc(cn1C)NC(=O)c2cc3cc(ccc3s2)N
    C(=O)c4cc(cn4C)NC(=O)CCCOc5cc6c(cc5OC)C(
    =O)N7CCC[C@H]7C=N6; CCOC(=O)c1nc(NC(=O)c
    2sc3ccc(NC(=O)c4cc(NC(=O)CCCOc5cc6N=C[CH
    ]7CCCN7C(=O)c6cc5OC)cn4C)cc3c2)cn1C; CCO
    C(=O)c1nc(NC(=O)c2sc3ccc(NC(=O)c4cc(NC(=
    O)CCCOc5cc6N=C[C@@H]7CCCN7C(=O)c6cc5OC)c
    n4C)cc3c2)cn1C; CCOC(=O)c1nc(cn1C)NC(=O)
    c2cc3cc(ccc3s2)NC(=O)c4cc(cn4C)NC(=O)CCC
    Oc5cc6c(cc5OC)C(=O)N7CCCC7C=N6    		 ethyl 4-[[5-[[4-[4-[[(6~{a}~{S})-2-methoxy-11-oxidanylidene-6~{a},7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1-methyl-pyrrol-2-yl]carbonylamino]-1-benzothiophen-2-yl]carbonylamino]-1-methyl-imidazole-2-carboxylate
    13274
    A1H1S    		 1 C17 H12 N6 O S InChI=1S/C17H12N6OS/c18-7
    -12-15(10-1-3-11(24)4-2-1
    0)13(8-19)17(23-16(12)20)
    25-9-14-21-5-6-22-14/h1-6
    ,24H,9H2,(H2,20,23)(H,21,
    22);
    OFHKDLYFKPBXER-UHFFFAOYSA-N    		 c1cc(ccc1c2c(c(nc(c2C#N)SCc3[nH]ccn3)N)C
    #N)O; Nc1nc(SCc2[nH]ccn2)c(C#N)c(c3ccc(O
    )cc3)c1C#N    		 2-azanyl-4-(4-hydroxyphenyl)-6-(1~{H}-imidazol-2-ylmethylsulfanyl)pyridine-3,5-dicarbonitrile
    13275
    A1H1T    		 1 C37 H56 Fe N9 O9 InChI=1S/C37H56N9O9.Fe/c1
    -30(47)44(53)26-12-2-7-23
    -40-33(48)17-19-36(51)45(
    54)27-13-3-8-24-41-34(49)
    18-20-37(52)46(55)28-14-4
    -9-25-42-35(50)29-43(31-1
    5-5-10-21-38-31)32-16-6-1
    1-22-39-32;/h5-6,10-11,15
    -16,21-22,53-54H,2-4,7-9,
    12-14,17-20,23-29H2,1H3,(
    H,40,48)(H,41,49)(H,42,50
    );/q-3;+3;
    ZJFPAJNOWQURRC-UHFFFAOYSA-N    		 [Fe+3].CC(=O)N([OH-])CCCCCNC(=O)CCC(=O)N
    ([OH-])CCCCCNC(=O)CCC(=O)N([O-])CCCCCNC(
    =O)CN(c1ccccn1)c2ccccn2; CC(=O)N(CCCCCNC
    (=O)CCC(=O)N(CCCCCNC(=O)CCC(=O)N(CCCCCNC
    (=O)CN(c1ccccn1)c2ccccn2)[O-][Fe+3])[OH-
    ])[OH-]    		 [5-[2-(dipyridin-2-ylamino)ethanoylamino]pentyl-[4-[5-[[4-[5-[ethanoyl(oxidanyl)amino]pentylamino]-4-oxidanylidene-butanoyl]-oxidanyl-amino]pentylamino]-4-oxidanylidene-butanoyl]amino]oxyiron
    13276
    A1H1U    		 1 C9 H9 B O4 InChI=1S/C9H9BO4/c11-9(12
    )5-8-6-3-1-2-4-7(6)10(13)
    14-8/h1-4,8,13H,5H2,(H,11
    ,12)/t8-/m1/s1;
    ZJBJWSMUEYQHQD-MRVPVSSYSA-N    		 OB1O[CH](CC(O)=O)c2ccccc12; B1(c2ccccc2C
    (O1)CC(=O)O)O; OB1O[C@H](CC(O)=O)c2ccccc
    12; B1(c2ccccc2[C@H](O1)CC(=O)O)O    		 2-[(3~{R})-1-oxidanyl-3~{H}-2,1-benzoxaborol-3-yl]ethanoic acid;
    4'-methylflavone
    13277
    A1H1V    		 0 C6 H10 O10 S InChI=1S/C6H10O10S/c7-1-3
    (16-17(12,13)14)2(8)6(11)
    15-4(1)5(9)10/h1-4,6-8,11
    H,(H,9,10)(H,12,13,14)/t1
    -,2+,3-,4+,6+/m0/s1;
    DUBHWJMYQMPMAY-ZGFJKJOTSA-N    		 [C@@H]1([C@@H]([C@H]([C@@H](O[C@H]1C(=O)
    O)O)O)OS(=O)(=O)O)O; O[C@@H]1O[C@H]([C@@
    H](O)[C@H](O[S](O)(=O)=O)[C@H]1O)C(O)=O;
    C1(C(C(C(OC1C(=O)O)O)O)OS(=O)(=O)O)O; O
    [CH]1O[CH]([CH](O)[CH](O[S](O)(=O)=O)[CH
    ]1O)C(O)=O    		 3-O-sulfo-alpha-L-idopyranuronic acid;
    O3-SULFO-GLUCURONIC ACID;
    3-O-sulfo-alpha-L-iduronic acid;
    3-O-sulfo-L-iduronic acid;
    3-O-sulfo-iduronic acid
    13278
    A1H1W    		 1 C28 H29 Cl2 F3 N4 O6 InChI=1S/C28H29Cl2F3N4O6/
    c1-42-26-24(36-11-19(34-3
    5-36)13-6-17(31)23(33)18(
    32)7-13)25(40)22(12-38)43
    -27(26)28(41)37(20-4-2-3-
    5-21(20)39)16-9-14(29)8-1
    5(30)10-16/h6-11,20-22,24
    -27,38-40H,2-5,12H2,1H3/t
    20-,21-,22+,24-,25-,26+,2
    7+/m0/s1;
    ZGGISKNGKBUFEA-ZSACPDSWSA-N    		 CO[CH]1[CH](O[CH](CO)[CH](O)[CH]1n2cc(nn
    2)c3cc(F)c(F)c(F)c3)C(=O)N([CH]4CCCC[CH]
    4O)c5cc(Cl)cc(Cl)c5; CO[C@@H]1[C@H]([C@H
    ]([C@H](O[C@H]1C(=O)N(c2cc(cc(c2)Cl)Cl)[
    C@H]3CCCC[C@@H]3O)CO)O)n4cc(nn4)c5cc(c(c
    (c5)F)F)F; CO[C@H]1[C@@H](O[C@H](CO)[C@H
    ](O)[C@@H]1n2cc(nn2)c3cc(F)c(F)c(F)c3)C(
    =O)N([C@H]4CCCC[C@@H]4O)c5cc(Cl)cc(Cl)c5
    ; COC1C(C(C(OC1C(=O)N(c2cc(cc(c2)Cl)Cl)C
    3CCCCC3O)CO)O)n4cc(nn4)c5cc(c(c(c5)F)F)F    		 (2~{R},3~{R},4~{S},5~{R},6~{R})-~{N}-[3,5-bis(chloranyl)phenyl]-6-(hydroxymethyl)-3-methoxy-5-oxidanyl-~{N}-[(1~{S},2~{S})-2-oxidanylcyclohexyl]-4-[4-[3,4,5-tris(fluoranyl)phenyl]-1,2,3-triazol-1-yl]oxane-2-carboxamide
    13279
    A1H1X    		 1 C26 H25 Cl2 F3 N4 O6 InChI=1S/C26H25Cl2F3N4O6/
    c1-40-24-22(34-9-17(32-33
    -34)11-4-15(29)21(31)16(3
    0)5-11)23(38)20(10-36)41-
    25(24)26(39)35(18-2-3-19(
    18)37)14-7-12(27)6-13(28)
    8-14/h4-9,18-20,22-25,36-
    38H,2-3,10H2,1H3/t18-,19-
    ,20+,22-,23-,24+,25+/m0/s
    1;
    ADYGFYLMWYMRNG-GRVGWMENSA-N    		 CO[C@@H]1[C@H]([C@H]([C@H](O[C@H]1C(=O)N
    (c2cc(cc(c2)Cl)Cl)[C@H]3CC[C@@H]3O)CO)O)
    n4cc(nn4)c5cc(c(c(c5)F)F)F; COC1C(C(C(OC
    1C(=O)N(c2cc(cc(c2)Cl)Cl)C3CCC3O)CO)O)n4
    cc(nn4)c5cc(c(c(c5)F)F)F; CO[CH]1[CH](O[
    CH](CO)[CH](O)[CH]1n2cc(nn2)c3cc(F)c(F)c
    (F)c3)C(=O)N([CH]4CC[CH]4O)c5cc(Cl)cc(Cl
    )c5; CO[C@H]1[C@@H](O[C@H](CO)[C@H](O)[C
    @@H]1n2cc(nn2)c3cc(F)c(F)c(F)c3)C(=O)N([
    C@H]4CC[C@@H]4O)c5cc(Cl)cc(Cl)c5    		 (2~{R},3~{R},4~{S},5~{R},6~{R})-~{N}-[3,5-bis(chloranyl)phenyl]-6-(hydroxymethyl)-3-methoxy-5-oxidanyl-~{N}-[(1~{S},2~{S})-2-oxidanylcyclobutyl]-4-[4-[3,4,5-tris(fluoranyl)phenyl]-1,2,3-triazol-1-yl]oxane-2-carboxamide
    13280
    A1H1Y    		 1 C27 H27 Cl2 F3 N4 O6 InChI=1S/C27H27Cl2F3N4O6/
    c1-41-25-23(35-10-18(33-3
    4-35)12-5-16(30)22(32)17(
    31)6-12)24(39)21(11-37)42
    -26(25)27(40)36(19-3-2-4-
    20(19)38)15-8-13(28)7-14(
    29)9-15/h5-10,19-21,23-26
    ,37-39H,2-4,11H2,1H3/t19-
    ,20-,21+,23-,24-,25+,26+/
    m0/s1;
    BITRQRCAMVUADK-VLPMDROOSA-N    		 COC1C(C(C(OC1C(=O)N(c2cc(cc(c2)Cl)Cl)C3C
    CCC3O)CO)O)n4cc(nn4)c5cc(c(c(c5)F)F)F; C
    O[CH]1[CH](O[CH](CO)[CH](O)[CH]1n2cc(nn2
    )c3cc(F)c(F)c(F)c3)C(=O)N([CH]4CCC[CH]4O
    )c5cc(Cl)cc(Cl)c5; CO[C@@H]1[C@H]([C@H](
    [C@H](O[C@H]1C(=O)N(c2cc(cc(c2)Cl)Cl)[C@
    H]3CCC[C@@H]3O)CO)O)n4cc(nn4)c5cc(c(c(c5
    )F)F)F; CO[C@H]1[C@@H](O[C@H](CO)[C@H](O
    )[C@@H]1n2cc(nn2)c3cc(F)c(F)c(F)c3)C(=O)
    N([C@H]4CCC[C@@H]4O)c5cc(Cl)cc(Cl)c5    		 (2~{R},3~{R},4~{S},5~{R},6~{R})-~{N}-[3,5-bis(chloranyl)phenyl]-6-(hydroxymethyl)-3-methoxy-5-oxidanyl-~{N}-[(1~{S},2~{S})-2-oxidanylcyclopentyl]-4-[4-[3,4,5-tris(fluoranyl)phenyl]-1,2,3-triazol-1-yl]oxane-2-carboxamide
    13281
    A1H1Z    		 1 C49 H77 N13 O14 InChI=1S/C49H77N13O14/c1-
    40(63)60(70)27-12-2-7-23-
    52-44(64)17-19-47(67)61(7
    1)28-13-3-8-24-53-45(65)1
    8-20-48(68)62(72)29-14-4-
    9-25-55-49(69)76-39-41-37
    -58(57-56-41)30-32-74-34-
    36-75-35-33-73-31-26-54-4
    6(66)38-59(42-15-5-10-21-
    50-42)43-16-6-11-22-51-43
    /h5-6,10-11,15-16,21-22,3
    7,70-72H,2-4,7-9,12-14,17
    -20,23-36,38-39H2,1H3,(H,
    52,64)(H,53,65)(H,54,66)(
    H,55,69);
    UJSWWURLJJYLAP-UHFFFAOYSA-N    		 CC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCNC(
    =O)CCC(=O)N(O)CCCCCNC(=O)OCc1cn(CCOCCOCC
    OCCNC(=O)CN(c2ccccn2)c3ccccn3)nn1; CC(=O
    )N(CCCCCNC(=O)CCC(=O)N(CCCCCNC(=O)CCC(=O
    )N(CCCCCNC(=O)OCc1cn(nn1)CCOCCOCCOCCNC(=
    O)CN(c2ccccn2)c3ccccn3)O)O)O    		 [1-[2-[2-[2-[2-[2-(dipyridin-2-ylamino)ethanoylamino]ethoxy]ethoxy]ethoxy]ethyl]-1,2,3-triazol-4-yl]methyl ~{N}-[5-[[4-[5-[[4-[5-[ethanoyl(oxidanyl)amino]pentylamino]-4-oxidanylidene-butanoyl]-oxidanyl-amino]pentylamino]-4-oxidanylidene-butanoyl]-oxidanyl-amino]pentyl]carbamate
    13282
    A1H20    		 3 C19 H29 N7 O16 P2 InChI=1S/C19H29N7O16P2/c2
    0-6(19(32)33)1-9(27)25-17
    -13(30)11(28)7(40-17)2-38
    -43(34,35)42-44(36,37)39-
    3-8-12(29)14(31)18(41-8)2
    6-5-24-10-15(21)22-4-23-1
    6(10)26/h4-8,11-14,17-18,
    28-31H,1-3,20H2,(H,25,27)
    (H,32,33)(H,34,35)(H,36,3
    7)(H2,21,22,23);
    IIHQVAIQZCEYCA-UHFFFAOYSA-N    		 N[CH](CC(=O)N[CH]1O[CH](CO[P](O)(=O)O[P]
    (O)(=O)OC[CH]2O[CH]([CH](O)[CH]2O)n3cnc4
    c(N)ncnc34)[CH](O)[CH]1O)C(O)=O; N[C@H](
    CC(=O)N[C@@H]1O[C@H](CO[P](O)(=O)O[P](O)
    (=O)OC[C@@H]2O[C@@H]([C@H](O)[C@@H]2O)n3
    cnc4c(N)ncnc34)[C@H](O)[C@@H]1O)C(O)=O;
    c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)O
    P(=O)(O)OCC4C(C(C(O4)NC(=O)CC(C(=O)O)N)O
    )O)O)O)N; c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]
    ([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OC[C
    @@H]4[C@H]([C@H]([C@H](O4)NC(=O)C[C@@H](
    C(=O)O)N)O)O)O)O)N    		 (2~{S})-4-[[(2~{S},3~{R},4~{S},5~{R})-5-[[[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxymethyl]-3,4-bis(oxidanyl)oxolan-2-yl]amino]-2-azanyl-4-oxidanylidene-butanoic acid
    13283
    A1H22    		 8 C39 H80 O21 InChI=1S/C39H80O21/c40-1-
    4-43-7-10-46-13-16-49-19-
    21-52-25-27-55-31-33-58-3
    7-39(60-36-35-57-30-29-54
    -24-23-51-18-15-48-12-9-4
    5-6-3-42)38-59-34-32-56-2
    8-26-53-22-20-50-17-14-47
    -11-8-44-5-2-41/h39-42H,1
    -38H2;
    PVDRPYVNUSQYRG-UHFFFAOYSA-N    		 C(COCCOCCOCCOCCOCCOCC(COCCOCCOCCOCCOCCOC
    CO)OCCOCCOCCOCCOCCOCCO)O; OCCOCCOCCOCCOC
    COCCOCC(COCCOCCOCCOCCOCCOCCO)OCCOCCOCCOC
    COCCOCCO    		 Glycerol ethoxylate;
    2-[2-[2-[2-[2-[2-[2,3-bis[2-[2-[2-[2-[2-(2-hydroxyethyloxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethanol
    13284
    A1H23    		 0 C18 H12 N2 O4 V InChI=1S/2C9H7NO.2O.V/c2*
    11-8-5-1-3-7-4-2-6-10-9(7
    )8;;;/h2*1-6,11H;;;/q;;;;
    +2/p-2;
    OZVTWOAUPDJZJU-UHFFFAOYSA-L    		 O=[V]12(=[n]3cccc4cccc(O1)c34)(=[n]5cccc
    6cccc(O2)c56)=O; C1=CC2=CC=CN=3=C2C(=C1)
    O[V]34(=N5=C6C(=CC=C5)C=CC=C6O4)(=O)=O    		 2-$l^{1}-oxidanyl-2,2'-spirobi[3-oxa-1$l^{4}-aza-2$l^{7}-vanadatricyclo[6.3.1.0^{4,12}]dodeca-1(12),4,6,8,10-pentaene] 2-oxide
    13285
    A1H27    		 0 C13 H12 N6 O2 InChI=1S/C13H12N6O2/c1-18
    -6-11(14-16-18)8-3-9(5-10
    (4-8)13(20)21)12-7-19(2)1
    7-15-12/h3-7H,1-2H3,(H,20
    ,21);
    PDMVDNGDJJRIED-UHFFFAOYSA-N    		 Cn1cc(nn1)c2cc(cc(c2)c3cn(C)nn3)C(O)=O;
    Cn1cc(nn1)c2cc(cc(c2)C(=O)O)c3cn(nn3)C    		 3,5-bis(1-methyl-1,2,3-triazol-4-yl)benzoic acid
    13286
    A1H28    		 1 C17 H16 Cl N5 O5 S InChI=1S/C17H16ClN5O5S/c1
    8-9-2-1-7(3-8(9)17(26)27)
    29-4-10-12(24)13(25)16(28
    -10)23-6-22-11-14(19)20-5
    -21-15(11)23/h1-3,5-6,10,
    12-13,16,24-25H,4H2,(H,26
    ,27)(H2,19,20,21)/t10-,12
    -,13-,16-/m1/s1;
    GDDRINPKJGQIPH-XNIJJKJLSA-N    		 c1cc(c(cc1SC[C@@H]2[C@H]([C@H]([C@@H](O2
    )n3cnc4c3ncnc4N)O)O)C(=O)O)Cl; c1cc(c(cc
    1SCC2C(C(C(O2)n3cnc4c3ncnc4N)O)O)C(=O)O)
    Cl; Nc1ncnc2n(cnc12)[CH]3O[CH](CSc4ccc(C
    l)c(c4)C(O)=O)[CH](O)[CH]3O; Nc1ncnc2n(c
    nc12)[C@@H]3O[C@H](CSc4ccc(Cl)c(c4)C(O)=
    O)[C@@H](O)[C@H]3O    		 5-[[(2~{S},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methylsulfanyl]-2-chloranyl-benzoic acid
    13287
    A1H29    		 1 C14 H18 N8 O3 S InChI=1S/C14H18N8O3S/c15-
    12-9-13(17-5-16-12)22(6-1
    8-9)14-11(24)10(23)8(25-1
    4)4-26-2-1-7-3-19-21-20-7
    /h3,5-6,8,10-11,14,23-24H
    ,1-2,4H2,(H2,15,16,17)(H,
    19,20,21);
    WYIUJTAPUMGPDU-UHFFFAOYSA-N    		 Nc1ncnc2n(cnc12)[CH]3O[CH](CSCCc4c[nH]nn
    4)[CH](O)[CH]3O; Nc1ncnc2n(cnc12)[C@@H]3
    O[C@H](CSCCc4c[nH]nn4)[C@H](O)[C@@H]3O;
    c1c(nn[nH]1)CCSC[C@@H]2[C@H]([C@H]([C@@H
    ](O2)n3cnc4c3ncnc4N)O)O; c1c(nn[nH]1)CCS
    CC2C(C(C(O2)n3cnc4c3ncnc4N)O)O    		 (2~{R},3~{R},4~{S},5~{S})-2-(6-aminopurin-9-yl)-5-[2-(1~{H}-1,2,3-triazol-4-yl)ethylsulfanylmethyl]oxolane-3,4-diol
    13288
    A1H2A    		 8 C16 H25 N4 O10 P2 S InChI=1S/C16H24N4O10P2S/c
    1-4-16(23,15(21)22)14-20(
    8-11-7-18-10(3)19-13(11)1
    7)9(2)12(33-14)5-6-29-32(
    27,28)30-31(24,25)26/h7,2
    3H,4-6,8H2,1-3H3,(H5-,17,
    18,19,21,22,24,25,26,27,2
    8)/p+1/t16-/m1/s1;
    FMOBPODOIDIUAY-MRXNPFEDSA-O    		 CCC(c1[n+](c(c(s1)CCOP(=O)(O)OP(=O)(O)O)
    C)Cc2cnc(nc2N)C)(C(=O)O)O; CC[C@](O)(C(O
    )=O)c1sc(CCO[P](O)(=O)O[P](O)(O)=O)c(C)[
    n+]1Cc2cnc(C)nc2N; CC[C@@](c1[n+](c(c(s1
    )CCOP(=O)(O)OP(=O)(O)O)C)Cc2cnc(nc2N)C)(
    C(=O)O)O; CC[C](O)(C(O)=O)c1sc(CCO[P](O)
    (=O)O[P](O)(O)=O)c(C)[n+]1Cc2cnc(C)nc2N    		 (2~{S})-2-[3-[(4-azanyl-2-methyl-pyrimidin-5-yl)methyl]-4-methyl-5-[2-[oxidanyl(phosphonooxy)phosphoryl]oxyethyl]-1,3-thiazol-2-yl]-2-oxidanyl-butanoic acid;
    Ketobutyryl-thiamine diphosphate
    13289
    A1H2C    		 1 C23 H22 F3 N2 O2 P InChI=1S/C23H22F3N2O2P/c1
    -31(2,30)20-6-4-3-5-16(20
    )13-17(14-27)21(29)28-15-
    22(11-12-22)18-7-9-19(10-
    8-18)23(24,25)26/h3-10,13
    H,11-12,15H2,1-2H3,(H,28,
    29);
    OMAUAIOHGJMUIU-UHFFFAOYSA-N    		 C[P](C)(=O)c1ccccc1C=C(C#N)C(=O)NCC2(CC2
    )c3ccc(cc3)C(F)(F)F; CP(=O)(C)c1ccccc1C=
    C(C#N)C(=O)NCC2(CC2)c3ccc(cc3)C(F)(F)F;
    C[P](C)(=O)c1ccccc1\C=C(/C#N)C(=O)NCC2(C
    C2)c3ccc(cc3)C(F)(F)F; CP(=O)(C)c1ccccc1
    /C=C(\C#N)/C(=O)NCC2(CC2)c3ccc(cc3)C(F)(
    F)F    		 (~{E})-2-cyano-3-(2-dimethylphosphorylphenyl)-~{N}-[[1-[4-(trifluoromethyl)phenyl]cyclopropyl]methyl]prop-2-enamide
    13290
    A1H2D    		 0 C11 H14 N2 O2 InChI=1S/C11H14N2O2/c12-9
    (11(14)15)5-7-6-13-10-4-2
    -1-3-8(7)10/h1-4,7,9,13H,
    5-6,12H2,(H,14,15)/t7-,9+
    /m1/s1;
    SPHNJDOWMOXSMT-APPZFPTMSA-N    		 N[C@@H](C[C@@H]1CNc2ccccc12)C(O)=O; c1cc
    c2c(c1)[C@@H](CN2)C[C@@H](C(=O)O)N; N[CH
    ](C[CH]1CNc2ccccc12)C(O)=O; c1ccc2c(c1)C
    (CN2)CC(C(=O)O)N    		 (2~{S})-2-azanyl-3-[(3~{S})-2,3-dihydro-1~{H}-indol-3-yl]propanoic acid
    13291
    A1H2E    		 0 C17 H24 N4 O3 P InChI=1S/C17H23N4O3P/c18-
    16(12-7-13-21-17(19)20)25
    (22,23-14-8-3-1-4-9-14)24
    -15-10-5-2-6-11-15/h1-6,8
    -11,16H,7,12-13,18H2,(H4,
    19,20,21)/p+1/t16-/m1/s1;
    HAWUDUJVQROPQS-MRXNPFEDSA-O    		 N[CH](CCCNC(N)=[NH2+])[P](=O)(Oc1ccccc1)
    Oc2ccccc2; c1ccc(cc1)OP(=O)(C(CCCNC(=[NH
    2+])N)N)Oc2ccccc2; c1ccc(cc1)OP(=O)([C@H
    ](CCCNC(=[NH2+])N)N)Oc2ccccc2; N[C@@H](C
    CCNC(N)=[NH2+])[P](=O)(Oc1ccccc1)Oc2cccc
    c2    		 1-[(4~{R})-4-azanyl-4-diphenoxyphosphoryl-butyl]guanidine
    13292
    A1H2F    		 4 C47 H50 Cl N9 O3 InChI=1S/C47H50ClN9O3/c1-
    30-52-53-46-47(20-21-47)5
    1-43(32-10-13-35(48)14-11
    -32)38-26-33(12-15-40(38)
    57(30)46)34-27-49-55(28-3
    4)23-6-4-2-3-5-22-54-24-1
    8-31(19-25-54)36-8-7-9-37
    -39(36)29-56(45(37)60)41-
    16-17-42(58)50-44(41)59/h
    7-15,26-28,31,41H,2-6,16-
    25,29H2,1H3,(H,50,58,59)/
    t41-/m0/s1;
    SDKKICDYRHTFNX-RWYGWLOXSA-N    		 Cc1nnc2n1c3ccc(cc3C(=NC24CC4)c5ccc(Cl)cc
    5)c6cnn(CCCCCCCN7CCC(CC7)c8cccc9C(=O)N(C
    c89)[CH]%10CCC(=O)NC%10=O)c6; Cc1nnc2n1-
    c3ccc(cc3C(=NC24CC4)c5ccc(cc5)Cl)c6cnn(c
    6)CCCCCCCN7CCC(CC7)c8cccc9c8CN(C9=O)C1CC
    C(=O)NC1=O; Cc1nnc2n1-c3ccc(cc3C(=NC24CC
    4)c5ccc(cc5)Cl)c6cnn(c6)CCCCCCCN7CCC(CC7
    )c8cccc9c8CN(C9=O)[C@H]1CCC(=O)NC1=O; Cc
    1nnc2n1c3ccc(cc3C(=NC24CC4)c5ccc(Cl)cc5)
    c6cnn(CCCCCCCN7CCC(CC7)c8cccc9C(=O)N(Cc8
    9)[C@H]%10CCC(=O)NC%10=O)c6    		 (3~{S})-3-[7-[1-[7-[4-[6-(4-chlorophenyl)-1-methyl-spiro[[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-4,1'-cyclopropane]-8-yl]pyrazol-1-yl]heptyl]piperidin-4-yl]-3-oxidanylidene-1~{H}-isoindol-2-yl]piperidine-2,6-dione
    13293
    A1H2H    		 0 C9 H9 F N2 O4 InChI=1S/C9H9FN2O4/c10-6-
    3-5(4-7(11)9(13)14)1-2-8(
    6)12(15)16/h1-3,7H,4,11H2
    ,(H,13,14)/t7-/m0/s1;
    RNFDTNUXJMFIMQ-ZETCQYMHSA-N    		 N[CH](Cc1ccc(c(F)c1)[N+]([O-])=O)C(O)=O;
    c1cc(c(cc1C[C@@H](C(=O)O)N)F)[N+](=O)[O
    -]; c1cc(c(cc1CC(C(=O)O)N)F)[N+](=O)[O-]
    ; N[C@@H](Cc1ccc(c(F)c1)[N+]([O-])=O)C(O
    )=O    		 (2~{S})-2-azanyl-3-(3-fluoranyl-4-nitro-phenyl)propanoic acid
    13294
    A1H2I    		 0 C11 H12 N2 O4 InChI=1S/C11H12N2O4/c12-8
    (11(16)17)4-7-6-3-5(14)1-
    2-9(6)13-10(7)15/h1-3,7-8
    ,14H,4,12H2,(H,13,15)(H,1
    6,17)/t7-,8-/m0/s1;
    IXNGTLBBIIEEIO-YUMQZZPRSA-N    		 c1cc2c(cc1O)[C@@H](C(=O)N2)C[C@@H](C(=O)
    O)N; c1cc2c(cc1O)C(C(=O)N2)CC(C(=O)O)N;
    N[CH](C[CH]1C(=O)Nc2ccc(O)cc12)C(O)=O; N
    [C@@H](C[C@@H]1C(=O)Nc2ccc(O)cc12)C(O)=O    		 (2~{S})-2-azanyl-3-[(3~{S})-5-oxidanyl-2-oxidanylidene-1,3-dihydroindol-3-yl]propanoic acid
    13295
    A1H2J    		 2 C16 H14 Cl2 N6 O4 InChI=1S/C16H14Cl2N6O4/c1
    -6(2)8-5-11(21-22-14(8)25
    )28-12-9(17)3-7(4-10(12)1
    8)24-16(27)20-15(26)13(19
    )23-24/h3-6H,1-2H3,(H2,19
    ,23)(H,22,25)(H,20,26,27);
    YZZBNKVFMULQCU-UHFFFAOYSA-N    		 CC(C)C1=CC(=NNC1=O)Oc2c(cc(cc2Cl)N3C(=O)
    NC(=O)C(=N3)N)Cl; CC(C)C1=CC(=NNC1=O)Oc2
    c(Cl)cc(cc2Cl)N3N=C(N)C(=O)NC3=O    		 6-azanyl-2-[3,5-bis(chloranyl)-4-[(6-oxidanylidene-5-propan-2-yl-1~{H}-pyridazin-3-yl)oxy]phenyl]-1,2,4-triazine-3,5-dione
    13296
    A1H2K    		 24 C20 H38 O4 InChI=1S/C20H38O4/c1-2-3-
    4-5-6-7-8-9-10-11-12-13-1
    4-15-16-20(23)24-18-19(22
    )17-21/h10-11,19,21-22H,2
    -9,12-18H2,1H3/b11-10+/t1
    9-/m0/s1;
    XTALOCBNHVPVKU-VYENPZKTSA-N    		 CCCCCCCCCC=CCCCCCC(=O)OCC(CO)O; CCCCCCCC
    C/C=C/CCCCCC(=O)OC[C@H](CO)O; CCCCCCCCCC
    =CCCCCCC(=O)OC[CH](O)CO; CCCCCCCCC/C=C/C
    CCCCC(=O)OC[C@@H](O)CO    		 7.10 monoacylglycerol (S-form);
    [(2S)-2,3-bis(oxidanyl)propyl] (E)-heptadec-7-enoate
    13297
    A1H2L    		 1 C22 H23 Cl F4 N6 O5 InChI=1S/C22H23ClF4N6O5/c
    1-36-20-14(4-10-5-33(31-2
    8-10)22(21(26)27)8-37-9-2
    2)38-15(7-34)19(35)18(20)
    32-6-13(29-30-32)11-2-3-1
    2(23)17(25)16(11)24/h2-3,
    5-6,14-15,18-21,34-35H,4,
    7-9H2,1H3/t14-,15-,18+,19
    +,20+/m1/s1;
    NJTGWKIRARSPLL-XEGUMIITSA-N    		 CO[C@H]1[C@H](O[C@@H]([C@@H]([C@@H]1n2cc
    (nn2)c3ccc(c(c3F)F)Cl)O)CO)Cc4cn(nn4)C5(
    COC5)C(F)F; CO[C@H]1[C@@H](Cc2cn(nn2)C3(
    COC3)C(F)F)O[C@H](CO)[C@H](O)[C@@H]1n4cc
    (nn4)c5ccc(Cl)c(F)c5F; CO[CH]1[CH](Cc2cn
    (nn2)C3(COC3)C(F)F)O[CH](CO)[CH](O)[CH]1
    n4cc(nn4)c5ccc(Cl)c(F)c5F; COC1C(OC(C(C1
    n2cc(nn2)c3ccc(c(c3F)F)Cl)O)CO)Cc4cn(nn4
    )C5(COC5)C(F)F    		 (2~{R},3~{R},4~{S},5~{R},6~{R})-6-[[1-[3-[bis(fluoranyl)methyl]oxetan-3-yl]-1,2,3-triazol-4-yl]methyl]-4-[4-[4-chloranyl-2,3-bis(fluoranyl)phenyl]-1,2,3-triazol-1-yl]-2-(hydroxymethyl)-5-methoxy-oxan-3-ol
    13298
    A1H2M    		 1 C22 H24 Cl F3 N6 O5 InChI=1S/C22H24ClF3N6O5/c
    1-35-21-15(4-11-5-32(30-2
    7-11)22(8-24)9-36-10-22)3
    7-16(7-33)20(34)19(21)31-
    6-14(28-29-31)12-2-3-13(2
    3)18(26)17(12)25/h2-3,5-6
    ,15-16,19-21,33-34H,4,7-1
    0H2,1H3/t15-,16-,19+,20+,
    21+/m1/s1;
    KABGGPPKRIFHOY-QANQIFJLSA-N    		 CO[C@H]1[C@H](O[C@@H]([C@@H]([C@@H]1n2cc
    (nn2)c3ccc(c(c3F)F)Cl)O)CO)Cc4cn(nn4)C5(
    COC5)CF; CO[C@H]1[C@@H](Cc2cn(nn2)C3(CF)
    COC3)O[C@H](CO)[C@H](O)[C@@H]1n4cc(nn4)c
    5ccc(Cl)c(F)c5F; COC1C(OC(C(C1n2cc(nn2)c
    3ccc(c(c3F)F)Cl)O)CO)Cc4cn(nn4)C5(COC5)C
    F; CO[CH]1[CH](Cc2cn(nn2)C3(CF)COC3)O[CH
    ](CO)[CH](O)[CH]1n4cc(nn4)c5ccc(Cl)c(F)c
    5F    		 (2~{R},3~{R},4~{S},5~{R},6~{R})-4-[4-[4-chloranyl-2,3-bis(fluoranyl)phenyl]-1,2,3-triazol-1-yl]-6-[[1-[3-(fluoranylmethyl)oxetan-3-yl]-1,2,3-triazol-4-yl]methyl]-2-(hydroxymethyl)-5-methoxy-oxan-3-ol
    13299
    A1H2N    		 1 C22 H25 Cl F2 N6 O5 InChI=1S/C22H25ClF2N6O5/c
    1-22(9-35-10-22)31-6-11(2
    6-29-31)5-15-21(34-2)19(2
    0(33)16(8-32)36-15)30-7-1
    4(27-28-30)12-3-4-13(23)1
    8(25)17(12)24/h3-4,6-7,15
    -16,19-21,32-33H,5,8-10H2
    ,1-2H3/t15-,16-,19+,20+,2
    1+/m1/s1;
    WMFONDPCPKDUFU-QANQIFJLSA-N    		 CC1(COC1)n2cc(nn2)C[C@@H]3[C@@H]([C@H]([
    C@H]([C@H](O3)CO)O)n4cc(nn4)c5ccc(c(c5F)
    F)Cl)OC; CO[CH]1[CH](Cc2cn(nn2)C3(C)COC3
    )O[CH](CO)[CH](O)[CH]1n4cc(nn4)c5ccc(Cl)
    c(F)c5F; CC1(COC1)n2cc(nn2)CC3C(C(C(C(O3
    )CO)O)n4cc(nn4)c5ccc(c(c5F)F)Cl)OC; CO[C
    @H]1[C@@H](Cc2cn(nn2)C3(C)COC3)O[C@H](CO
    )[C@H](O)[C@@H]1n4cc(nn4)c5ccc(Cl)c(F)c5
    F    		 (2~{R},3~{R},4~{S},5~{R},6~{R})-4-[4-[4-chloranyl-2,3-bis(fluoranyl)phenyl]-1,2,3-triazol-1-yl]-2-(hydroxymethyl)-5-methoxy-6-[[1-(3-methyloxetan-3-yl)-1,2,3-triazol-4-yl]methyl]oxan-3-ol
    13300
    A1H2O    		 1 C23 H25 Cl F2 N4 O6 InChI=1S/C23H25ClF2N4O6/c
    1-23(9-34-10-23)17-6-11(3
    6-28-17)5-15-22(33-2)20(2
    1(32)16(8-31)35-15)30-7-1
    4(27-29-30)12-3-4-13(24)1
    9(26)18(12)25/h3-4,6-7,15
    -16,20-22,31-32H,5,8-10H2
    ,1-2H3/t15-,16-,20+,21+,2
    2+/m1/s1;
    WTCIDOBGJUDIAX-IVZPRWNWSA-N    		 CO[CH]1[CH](Cc2onc(c2)C3(C)COC3)O[CH](CO
    )[CH](O)[CH]1n4cc(nn4)c5ccc(Cl)c(F)c5F;
    CC1(COC1)c2cc(on2)C[C@@H]3[C@@H]([C@H]([
    C@H]([C@H](O3)CO)O)n4cc(nn4)c5ccc(c(c5F)
    F)Cl)OC; CO[C@H]1[C@@H](Cc2onc(c2)C3(C)C
    OC3)O[C@H](CO)[C@H](O)[C@@H]1n4cc(nn4)c5
    ccc(Cl)c(F)c5F; CC1(COC1)c2cc(on2)CC3C(C
    (C(C(O3)CO)O)n4cc(nn4)c5ccc(c(c5F)F)Cl)O
    C    		 (2~{R},3~{R},4~{S},5~{R},6~{R})-4-[4-[4-chloranyl-2,3-bis(fluoranyl)phenyl]-1,2,3-triazol-1-yl]-2-(hydroxymethyl)-5-methoxy-6-[[3-(3-methyloxetan-3-yl)-1,2-oxazol-5-yl]methyl]oxan-3-ol
    13301
    A1H2P    		 1 C28 H37 F3 N8 O5 InChI=1S/C28H37F3N8O5/c1-
    28(2,3)32-27(42)37-7-5-17
    (6-8-37)38-12-16(33-35-38
    )11-21-26(43-4)24(25(41)2
    2(14-40)44-21)39-13-20(34
    -36-39)15-9-18(29)23(31)1
    9(30)10-15/h9-10,12-13,17
    ,21-22,24-26,40-41H,5-8,1
    1,14H2,1-4H3,(H,32,42)/t2
    1-,22-,24+,25+,26+/m1/s1;
    MZNGHUJSAGCODC-XQNQHWQKSA-N    		 CC(C)(C)NC(=O)N1CCC(CC1)n2cc(nn2)CC3C(C(
    C(C(O3)CO)O)n4cc(nn4)c5cc(c(c(c5)F)F)F)O
    C; CC(C)(C)NC(=O)N1CCC(CC1)n2cc(nn2)C[C@
    @H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)n4c
    c(nn4)c5cc(c(c(c5)F)F)F)OC; CO[C@H]1[C@@
    H](Cc2cn(nn2)C3CCN(CC3)C(=O)NC(C)(C)C)O[
    C@H](CO)[C@H](O)[C@@H]1n4cc(nn4)c5cc(F)c
    (F)c(F)c5; CO[CH]1[CH](Cc2cn(nn2)C3CCN(C
    C3)C(=O)NC(C)(C)C)O[CH](CO)[CH](O)[CH]1n
    4cc(nn4)c5cc(F)c(F)c(F)c5    		 ~{N}-~{tert}-butyl-4-[4-[[(2~{R},3~{R},4~{S},5~{R},6~{R})-6-(hydroxymethyl)-3-methoxy-5-oxidanyl-4-[4-[3,4,5-tris(fluoranyl)phenyl]-1,2,3-triazol-1-yl]oxan-2-yl]methyl]-1,2,3-triazol-1-yl]piperidine-1-carboxamide
    13302
    A1H2Q    		 1 C23 H26 Cl F3 N6 O5 InChI=1S/C23H26ClF3N6O5/c
    1-36-23-17(6-11-7-32(30-2
    8-11)16-4-5-37-10-14(16)2
    5)38-18(9-34)22(35)21(23)
    33-8-15(29-31-33)12-2-3-1
    3(24)20(27)19(12)26/h2-3,
    7-8,14,16-18,21-23,34-35H
    ,4-6,9-10H2,1H3/t14-,16-,
    17+,18+,21-,22-,23-/m0/s1;
    KHEPZSBFTMHKBB-ZPKNRMJTSA-N    		 CO[C@H]1[C@@H](Cc2cn(nn2)[C@H]3CCOC[C@@H
    ]3F)O[C@H](CO)[C@H](O)[C@@H]1n4cc(nn4)c5
    ccc(Cl)c(F)c5F; COC1C(OC(C(C1n2cc(nn2)c3
    ccc(c(c3F)F)Cl)O)CO)Cc4cn(nn4)C5CCOCC5F;
    CO[C@H]1[C@H](O[C@@H]([C@@H]([C@@H]1n2c
    c(nn2)c3ccc(c(c3F)F)Cl)O)CO)Cc4cn(nn4)[C
    @H]5CCOC[C@@H]5F; CO[CH]1[CH](Cc2cn(nn2)
    [CH]3CCOC[CH]3F)O[CH](CO)[CH](O)[CH]1n4c
    c(nn4)c5ccc(Cl)c(F)c5F    		 (2~{R},3~{R},4~{S},5~{R},6~{R})-4-[4-[4-chloranyl-2,3-bis(fluoranyl)phenyl]-1,2,3-triazol-1-yl]-6-[[1-[(3~{R},4~{S})-3-fluoranyloxan-4-yl]-1,2,3-triazol-4-yl]methyl]-2-(hydroxymethyl)-5-methoxy-oxan-3-ol
    13303
    A1H2R    		 1 C22 H24 Cl F3 N6 O5 InChI=1S/C22H24ClF3N6O5/c
    1-35-22-16(4-10-5-31(29-2
    7-10)15-9-36-8-13(15)24)3
    7-17(7-33)21(34)20(22)32-
    6-14(28-30-32)11-2-3-12(2
    3)19(26)18(11)25/h2-3,5-6
    ,13,15-17,20-22,33-34H,4,
    7-9H2,1H3/t13-,15+,16-,17
    -,20+,21+,22+/m1/s1;
    FQJHFAPZNFNCEB-LUAKCRTLSA-N    		 COC1C(OC(C(C1n2cc(nn2)c3ccc(c(c3F)F)Cl)O
    )CO)Cc4cn(nn4)C5COCC5F; CO[C@H]1[C@H](O[
    C@@H]([C@@H]([C@@H]1n2cc(nn2)c3ccc(c(c3F
    )F)Cl)O)CO)Cc4cn(nn4)[C@H]5COC[C@H]5F; C
    O[CH]1[CH](Cc2cn(nn2)[CH]3COC[CH]3F)O[CH
    ](CO)[CH](O)[CH]1n4cc(nn4)c5ccc(Cl)c(F)c
    5F; CO[C@H]1[C@@H](Cc2cn(nn2)[C@H]3COC[C
    @H]3F)O[C@H](CO)[C@H](O)[C@@H]1n4cc(nn4)
    c5ccc(Cl)c(F)c5F    		 (2~{R},3~{R},4~{S},5~{R},6~{R})-4-[4-[4-chloranyl-2,3-bis(fluoranyl)phenyl]-1,2,3-triazol-1-yl]-6-[[1-[(3~{S},4~{S})-4-fluoranyloxolan-3-yl]-1,2,3-triazol-4-yl]methyl]-2-(hydroxymethyl)-5-methoxy-oxan-3-ol
    13304
    A1H2S    		 1 C22 H24 Cl F3 N6 O5 InChI=1S/C22H24ClF3N6O5/c
    1-35-22-16(4-10-5-31(29-2
    7-10)15-9-36-8-13(15)24)3
    7-17(7-33)21(34)20(22)32-
    6-14(28-30-32)11-2-3-12(2
    3)19(26)18(11)25/h2-3,5-6
    ,13,15-17,20-22,33-34H,4,
    7-9H2,1H3/t13-,15+,16+,17
    +,20-,21-,22-/m0/s1;
    FQJHFAPZNFNCEB-AWUQFEFGSA-N    		 COC1C(OC(C(C1n2cc(nn2)c3ccc(c(c3F)F)Cl)O
    )CO)Cc4cn(nn4)C5COCC5F; CO[CH]1[CH](Cc2c
    n(nn2)[CH]3COC[CH]3F)O[CH](CO)[CH](O)[CH
    ]1n4cc(nn4)c5ccc(Cl)c(F)c5F; CO[C@H]1[C@
    H](O[C@@H]([C@@H]([C@@H]1n2cc(nn2)c3ccc(
    c(c3F)F)Cl)O)CO)Cc4cn(nn4)[C@@H]5COC[C@@
    H]5F; CO[C@H]1[C@@H](Cc2cn(nn2)[C@@H]3CO
    C[C@@H]3F)O[C@H](CO)[C@H](O)[C@@H]1n4cc(
    nn4)c5ccc(Cl)c(F)c5F    		 (2~{R},3~{R},4~{S},5~{R},6~{R})-4-[4-[4-chloranyl-2,3-bis(fluoranyl)phenyl]-1,2,3-triazol-1-yl]-6-[[1-[(3~{R},4~{R})-4-fluoranyloxolan-3-yl]-1,2,3-triazol-4-yl]methyl]-2-(hydroxymethyl)-5-methoxy-oxan-3-ol
    13305
    A1H2T    		 1 C23 H26 Cl F3 N6 O5 InChI=1S/C23H26ClF3N6O5/c
    1-36-23-17(6-11-7-32(30-2
    8-11)16-4-5-37-10-14(16)2
    5)38-18(9-34)22(35)21(23)
    33-8-15(29-31-33)12-2-3-1
    3(24)20(27)19(12)26/h2-3,
    7-8,14,16-18,21-23,34-35H
    ,4-6,9-10H2,1H3/t14-,16+,
    17+,18+,21-,22-,23-/m0/s1;
    KHEPZSBFTMHKBB-WENVRQFCSA-N    		 CO[C@H]1[C@@H](Cc2cn(nn2)[C@@H]3CCOC[C@@
    H]3F)O[C@H](CO)[C@H](O)[C@@H]1n4cc(nn4)c
    5ccc(Cl)c(F)c5F; COC1C(OC(C(C1n2cc(nn2)c
    3ccc(c(c3F)F)Cl)O)CO)Cc4cn(nn4)C5CCOCC5F
    ; CO[C@H]1[C@H](O[C@@H]([C@@H]([C@@H]1n2
    cc(nn2)c3ccc(c(c3F)F)Cl)O)CO)Cc4cn(nn4)[
    C@@H]5CCOC[C@@H]5F; CO[CH]1[CH](Cc2cn(nn
    2)[CH]3CCOC[CH]3F)O[CH](CO)[CH](O)[CH]1n
    4cc(nn4)c5ccc(Cl)c(F)c5F    		 (2~{R},3~{R},4~{S},5~{R},6~{R})-4-[4-[4-chloranyl-2,3-bis(fluoranyl)phenyl]-1,2,3-triazol-1-yl]-6-[[1-[(3~{R},4~{R})-3-fluoranyloxan-4-yl]-1,2,3-triazol-4-yl]methyl]-2-(hydroxymethyl)-5-methoxy-oxan-3-ol
    13306
    A1H2V    		 14 C40 H79 O10 P InChI=1S/C40H79O10P/c1-3-
    5-7-9-11-13-15-17-18-20-2
    1-23-25-27-29-31-39(43)47
    -35-38(36-49-51(45,46)48-
    34-37(42)33-41)50-40(44)3
    2-30-28-26-24-22-19-16-14
    -12-10-8-6-4-2/h37-38,41-
    42H,3-36H2,1-2H3,(H,45,46
    )/t37-,38-/m1/s1;
    WYVBOKLMHDFYQD-XPSQVAKYSA-N    		 CCCCCCCCCCCCCCCCCC(=O)OC[C@H](CO[P](O)(=
    O)OC[C@H](O)CO)OC(=O)CCCCCCCCCCCCCCC; CC
    CCCCCCCCCCCCCCCC(=O)OC[CH](CO[P](O)(=O)O
    C[CH](O)CO)OC(=O)CCCCCCCCCCCCCCC; CCCCCC
    CCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCC(CO)O)O
    C(=O)CCCCCCCCCCCCCCC; CCCCCCCCCCCCCCCCCC
    (=O)OC[C@H](COP(=O)(O)OC[C@@H](CO)O)OC(=
    O)CCCCCCCCCCCCCCC    		 [(2~{R})-3-[[(2~{R})-2,3-bis(oxidanyl)propoxy]-oxidanyl-phosphoryl]oxy-2-hexadecanoyloxy-propyl] octadecanoate;
    (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
    13307
    A1H2W    		 1 C23 H29 N7 O InChI=1S/C23H29N7O/c1-14-
    10-15(2)12-16(11-14)26-23
    -25-9-8-19(28-23)20-13-21
    (30(3)29-20)22(31)27-18-7
    -5-4-6-17(18)24/h8-13,17-
    18H,4-7,24H2,1-3H3,(H,27,
    31)(H,25,26,28)/t17-,18+/
    m1/s1;
    DEYILQIXALFSOO-MSOLQXFVSA-N    		 Cc1cc(cc(c1)Nc2nccc(n2)c3cc(n(n3)C)C(=O)
    NC4CCCCC4N)C; Cn1nc(cc1C(=O)N[C@H]2CCCC[
    C@H]2N)c3ccnc(Nc4cc(C)cc(C)c4)n3; Cc1cc(
    cc(c1)Nc2nccc(n2)c3cc(n(n3)C)C(=O)N[C@H]
    4CCCC[C@H]4N)C; Cn1nc(cc1C(=O)N[CH]2CCCC
    [CH]2N)c3ccnc(Nc4cc(C)cc(C)c4)n3    		 N-[(1S,2R)-2-azanylcyclohexyl]-5-[2-[(3,5-dimethylphenyl)amino]pyrimidin-4-yl]-2-methyl-pyrazole-3-carboxamide
    13308
    A1H2X    		 2 C6 H10 O6 InChI=1S/C6H10O6/c7-1-2-3
    (8)4(9)5(10)6(11)12-2/h2-
    3,5-8,10-11H,1H2/t2-,3+,5
    +,6+/m1/s1;
    APIQNBNBIICCON-PUZYILPLSA-N    		 OC[C@H]1O[C@H](O)[C@H](O)C(=O)[C@@H]1O;
    OC[CH]1O[CH](O)[CH](O)C(=O)[CH]1O; C(C1C
    (C(=O)C(C(O1)O)O)O)O; C([C@@H]1[C@H](C(=
    O)[C@H]([C@H](O1)O)O)O)O    		 (2~{R},3~{R},5~{S},6~{S})-2-(hydroxymethyl)-3,5,6-tris(oxidanyl)oxan-4-one
    13309
    A1H2Y    		 1 C23 H29 N7 O3 InChI=1S/C23H29N7O3/c1-15
    (14-30-8-5-9-30)25-22(31)
    21-13-20(28-29(21)2)19-6-
    7-24-23(27-19)26-16-10-17
    (32-3)12-18(11-16)33-4/h6
    -7,10-13,15H,5,8-9,14H2,1
    -4H3,(H,25,31)(H,24,26,27
    )/t15-/m0/s1;
    YLCFOHVAOBLAIK-HNNXBMFYSA-N    		 COc1cc(Nc2nccc(n2)c3cc(n(C)n3)C(=O)N[C@@
    H](C)CN4CCC4)cc(OC)c1; CC(CN1CCC1)NC(=O)
    c2cc(nn2C)c3ccnc(n3)Nc4cc(cc(c4)OC)OC; C
    Oc1cc(Nc2nccc(n2)c3cc(n(C)n3)C(=O)N[CH](
    C)CN4CCC4)cc(OC)c1; C[C@@H](CN1CCC1)NC(=
    O)c2cc(nn2C)c3ccnc(n3)Nc4cc(cc(c4)OC)OC    		 N-[(2S)-1-(azetidin-1-yl)propan-2-yl]-3-{2-[(3,5-dimethoxyphenyl)amino]pyrimidin-4-yl}-1-methyl-1H-pyrazole-5-carboxamide;
    ~{N}-[(2~{S})-1-(azetidin-1-yl)propan-2-yl]-5-[2-[(3,5-dimethoxyphenyl)amino]pyrimidin-4-yl]-2-methyl-pyrazole-3-carboxamide
    13310
    A1H32    		 1 C15 H13 N O InChI=1S/C15H13NO/c1-2-4-
    12(5-3-1)11-17-14-6-7-15-
    13(10-14)8-9-16-15/h1-10,
    16H,11H2;
    JCQLPDZCNSVBMS-UHFFFAOYSA-N    		 C(Oc1ccc2[nH]ccc2c1)c3ccccc3; c1ccc(cc1)
    COc2ccc3c(c2)cc[nH]3    		 5-phenylmethoxy-1~{H}-indole
    13311
    A1H35    		 1 C28 H32 B F2 N7 O InChI=1S/C28H32BF2N7O/c30
    -29(31)36-7-1-3-23(36)22(
    24-4-2-8-37(24)29)9-19-10
    -27(11-19)14-34(15-27)26(
    39)35-16-28(17-35)12-21(1
    3-28)38-18-32-25(33-38)20
    -5-6-20/h1-4,7-8,18-21H,5
    -6,9-17H2/q+1;
    PYTQGHQFGJMRKP-UHFFFAOYSA-N    		 F[B]1(F)n2cccc2C(=C3C=CC=[N+]13)CC4CC5(C
    4)CN(C5)C(=O)N6CC7(CC(C7)n8cnc(n8)C9CC9)
    C6; B1(n2cccc2C(=C3[N+]1=CC=C3)CC4CC5(C4
    )CN(C5)C(=O)N6CC7(C6)CC(C7)n8cnc(n8)C9CC
    9)(F)F    		 [6-[[2,2-bis(fluoranyl)-1$l^{4},3-diaza-2$l^{4}-boratricyclo[7.3.0.0^{3,7}]dodeca-1(12),4,6,8,10-pentaen-8-yl]methyl]-2-azaspiro[3.3]heptan-2-yl]-[6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]methanone
    13312
    A1H36    		 7 C6 H11 N O2 InChI=1S/C6H11NO2/c8-6-4-
    1-7-2-5(6)9-3-4/h4-8H,1-3
    H2/t4-,5-,6+/m1/s1;
    TWEISKJFQUHRBG-PBXRRBTRSA-N    		 C1[C@@H]2CO[C@@H]([C@H]2O)CN1; C1C2COC(C
    2O)CN1; O[C@H]1[C@@H]2CNC[C@H]1OC2; O[CH
    ]1[CH]2CNC[CH]1OC2    		 (1~{R},5~{R},8~{S})-6-oxa-3-azabicyclo[3.2.1]octan-8-ol;
    ADG-IF (3,6-anhydro-D-galacto-isofagomine)
    13313
    A1H37    		 4 C6 H9 F O3 InChI=1S/C6H9FO3/c7-3-1-9
    -4-2-10-6(3)5(4)8/h3-6,8H
    ,1-2H2/t3-,4+,5-,6+/m0/s1;
    BIAPWCHZUDCPBP-BGPJRJDNSA-N    		 C1[C@@H]2[C@@H]([C@H](O1)[C@H](CO2)F)O;
    C1C2C(C(O1)C(CO2)F)O; O[CH]1[CH]2CO[CH]1
    [CH](F)CO2; O[C@H]1[C@H]2CO[C@@H]1[C@@H]
    (F)CO2    		 (1~{R},4~{S},5~{S},8~{S})-4-fluoranyl-2,6-dioxabicyclo[3.2.1]octan-8-ol;
    1,2-diF-ADG;
    3,6-Anhydro-2-deoxy-2-fluoro-a-D-galactopyranosyl fluoride
    13314
    A1H38    		 8 C6 H11 N O3 InChI=1S/C6H11NO3/c8-4-1-
    7-3-2-10-6(4)5(3)9/h3-9H,
    1-2H2;
    WVZIAVGWQFETLH-UHFFFAOYSA-N    		 O[C@@H]1CN[C@@H]2CO[C@@H]1[C@H]2O; O[CH]
    1CN[CH]2CO[CH]1[CH]2O; C1C(C2C(C(N1)CO2)
    O)O; C1[C@@H]([C@@H]2[C@H]([C@H](N1)CO2)
    O)O    		 (1~{R},4~{S},5~{R},8~{S})-6-oxa-2-azabicyclo[3.2.1]octane-4,8-diol;
    AD-DGJ;
    3,6-anhydro-D-1-deoxygalactonojirimycin
    13315
    A1H39    		 5 C6 H10 O4 InChI=1S/C6H10O4/c7-3-1-9
    -4-2-10-6(3)5(4)8/h3-8H,1
    -2H2/t3-,4+,5-,6+/m0/s1;
    YOSORPVRDQOTPQ-BGPJRJDNSA-N    		 C1[C@@H]([C@@H]2[C@H]([C@H](O1)CO2)O)O;
    O[C@H]1CO[C@@H]2CO[C@H]1[C@H]2O; O[CH]1C
    O[CH]2CO[CH]1[CH]2O; C1C(C2C(C(O1)CO2)O)
    O    		 (1~{R},4~{S},5~{R},8~{S})-2,6-dioxabicyclo[3.2.1]octane-4,8-diol;
    ADG (3,6-anhydro-D-galactose)
    13316
    A1H3A    		 1 C18 H18 Cl N5 O5 S InChI=1S/C18H18ClN5O5S/c1
    9-10-2-1-8(3-9(10)18(27)2
    8)4-30-5-11-13(25)14(26)1
    7(29-11)24-7-23-12-15(20)
    21-6-22-16(12)24/h1-3,6-7
    ,11,13-14,17,25-26H,4-5H2
    ,(H,27,28)(H2,20,21,22)/t
    11-,13-,14-,17-/m1/s1;
    LWRXIEBTUHHZRW-LSCFUAHRSA-N    		 c1cc(c(cc1CSCC2C(C(C(O2)n3cnc4c3ncnc4N)O
    )O)C(=O)O)Cl; Nc1ncnc2n(cnc12)[C@@H]3O[C
    @H](CSCc4ccc(Cl)c(c4)C(O)=O)[C@@H](O)[C@
    H]3O; c1cc(c(cc1CSC[C@@H]2[C@H]([C@H]([C
    @@H](O2)n3cnc4c3ncnc4N)O)O)C(=O)O)Cl; Nc
    1ncnc2n(cnc12)[CH]3O[CH](CSCc4ccc(Cl)c(c
    4)C(O)=O)[CH](O)[CH]3O    		 5-[[(2~{S},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methylsulfanylmethyl]-2-chloranyl-benzoic acid
    13317
    A1H3B    		 1 C24 H23 N5 O6 S InChI=1S/C24H23N5O6S/c25-
    21-18-22(27-10-26-21)29(1
    1-28-18)23-20(32)19(31)17
    (35-23)9-36-8-12-5-14(7-1
    5(6-12)24(33)34)13-1-3-16
    (30)4-2-13/h1-7,10-11,17,
    19-20,23,30-32H,8-9H2,(H,
    33,34)(H2,25,26,27);
    PZWOIOSYCOECFR-UHFFFAOYSA-N    		 Nc1ncnc2n(cnc12)[C@@H]3O[C@@H](CSCc4cc(c
    c(c4)c5ccc(O)cc5)C(O)=O)[C@H](O)[C@H]3O;
    Nc1ncnc2n(cnc12)[CH]3O[CH](CSCc4cc(cc(c
    4)c5ccc(O)cc5)C(O)=O)[CH](O)[CH]3O; c1cc
    (ccc1c2cc(cc(c2)C(=O)O)CSCC3C(C(C(O3)n4c
    nc5c4ncnc5N)O)O)O; c1cc(ccc1c2cc(cc(c2)C
    (=O)O)CSC[C@@H]3[C@H]([C@H]([C@@H](O3)n4
    cnc5c4ncnc5N)O)O)O    		 3-[[(2~{S},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methylsulfanylmethyl]-5-(4-hydroxyphenyl)benzoic acid
    13318
    A1H3C    		 1 C24 H23 N5 O5 S InChI=1S/C24H23N5O5S/c25-
    21-18-22(27-11-26-21)29(1
    2-28-18)23-20(31)19(30)17
    (34-23)10-35-9-13-6-7-15(
    16(8-13)24(32)33)14-4-2-1
    -3-5-14/h1-8,11-12,17,19-
    20,23,30-31H,9-10H2,(H,32
    ,33)(H2,25,26,27);
    UYWKUMPLJFKERM-UHFFFAOYSA-N    		 c1ccc(cc1)c2ccc(cc2C(=O)O)CSCC3C(C(C(O3)
    n4cnc5c4ncnc5N)O)O; Nc1ncnc2n(cnc12)[CH]
    3O[CH](CSCc4ccc(c5ccccc5)c(c4)C(O)=O)[CH
    ](O)[CH]3O; Nc1ncnc2n(cnc12)[C@@H]3O[C@H
    ](CSCc4ccc(c5ccccc5)c(c4)C(O)=O)[C@H](O)
    [C@@H]3O; c1ccc(cc1)c2ccc(cc2C(=O)O)CSC[
    C@@H]3[C@H]([C@H]([C@@H](O3)n4cnc5c4ncnc
    5N)O)O    		 5-[[(2~{S},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methylsulfanylmethyl]-2-phenyl-benzoic acid
    13319
    A1H3D    		 1 C18 H19 N5 O5 S InChI=1S/C18H19N5O5S/c19-
    15-12-16(21-7-20-15)23(8-
    22-12)17-14(25)13(24)11(2
    8-17)6-29-5-9-2-1-3-10(4-
    9)18(26)27/h1-4,7-8,11,13
    -14,17,24-25H,5-6H2,(H,26
    ,27)(H2,19,20,21);
    FRBGIZZDIAVFAN-UHFFFAOYSA-N    		 Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CSCc4cccc(
    c4)C(O)=O)[C@H](O)[C@@H]3O; c1cc(cc(c1)C
    (=O)O)CSCC2C(C(C(O2)n3cnc4c3ncnc4N)O)O;
    c1cc(cc(c1)C(=O)O)CSC[C@@H]2[C@H]([C@H](
    [C@@H](O2)n3cnc4c3ncnc4N)O)O; Nc1ncnc2n(
    cnc12)[CH]3O[CH](CSCc4cccc(c4)C(O)=O)[CH
    ](O)[CH]3O    		 3-[[(2~{S},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methylsulfanylmethyl]benzoic acid
    13320
    A1H3E    		 1 C21 H23 N5 O6 S InChI=1S/C21H23N5O6S/c22-
    18-15-19(24-9-23-18)26(10
    -25-15)20-17(29)16(28)14(
    32-20)8-33-7-12-4-11(2-1-
    3-27)5-13(6-12)21(30)31/h
    1-2,4-6,9-10,14,16-17,20,
    27-29H,3,7-8H2,(H,30,31)(
    H2,22,23,24)/b2-1+/t14-,1
    6-,17-,20-/m1/s1;
    HVLWKBDZYHPIQO-FEIMRTCESA-N    		 Nc1ncnc2n(cnc12)[CH]3O[CH](CSCc4cc(C=CCO
    )cc(c4)C(O)=O)[CH](O)[CH]3O; c1c(cc(cc1/
    C=C/CO)C(=O)O)CSC[C@@H]2[C@H]([C@H]([C@@
    H](O2)n3cnc4c3ncnc4N)O)O; c1c(cc(cc1C=CC
    O)C(=O)O)CSCC2C(C(C(O2)n3cnc4c3ncnc4N)O)
    O; Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CSCc4cc
    (\C=C\CO)cc(c4)C(O)=O)[C@@H](O)[C@H]3O    		 3-[[(2~{S},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methylsulfanylmethyl]-5-(3-oxidanylprop-1-ynyl)benzoic acid
    13321
    A1H3G    		 0 C10 H15 N5 O6 P InChI=1S/C10H14N5O6P/c11-
    9-8-10(13-3-12-9)15(4-14-
    8)7-1-5(16)6(21-7)2-20-22
    (17,18)19/h3-7,16H,1-2H2,
    (H2,11,12,13)(H2,17,18,19
    )/p+1/t5-,6+,7+/m0/s1;
    KHWCHTKSEGGWEX-RRKCRQDMSA-O    		 Nc1[nH+]cnc2n(cnc12)[C@H]3C[C@H](O)[C@@H
    ](CO[P](O)(O)=O)O3; Nc1[nH+]cnc2n(cnc12)
    [CH]3C[CH](O)[CH](CO[P](O)(O)=O)O3; c1[n
    H+]c(c2c(n1)n(cn2)[C@H]3C[C@@H]([C@H](O3
    )COP(=O)(O)O)O)N; c1[nH+]c(c2c(n1)n(cn2)
    C3CC(C(O3)COP(=O)(O)O)O)N    		 2'-DEOXYADENOSINE-5'-MONOPHOSPHATE (protonated at N1)
    13322
    A1H3H    		 3 C19 H22 N4 O4 InChI=1S/C19H22N4O4/c1-5-
    22-17-16(18(25)23(6-2)19(
    22)26)21(3)15(20-17)10-8-
    12-7-9-14(27-4)13(24)11-1
    2/h7-11,24H,5-6H2,1-4H3/b
    10-8+;
    NQIVNUMNTIZJFG-CSKARUKUSA-N    		 CCN1C(=O)N(CC)c2nc(C=Cc3ccc(OC)c(O)c3)n(
    C)c2C1=O; CCN1c2c(n(c(n2)/C=C/c3ccc(c(c3
    )O)OC)C)C(=O)N(C1=O)CC; CCN1c2c(n(c(n2)C
    =Cc3ccc(c(c3)O)OC)C)C(=O)N(C1=O)CC; CCN1
    C(=O)N(CC)c2nc(/C=C/c3ccc(OC)c(O)c3)n(C)
    c2C1=O    		 1,3-diethyl-8-[(~{E})-2-(4-methoxy-3-oxidanyl-phenyl)ethenyl]-7-methyl-purine-2,6-dione
    13323
    A1H3I    		 3 C18 H20 N4 O4 InChI=1S/C18H20N4O4/c1-4-
    21-16-15(17(25)22(5-2)18(
    21)26)20(3)14(19-16)9-7-1
    1-6-8-12(23)13(24)10-11/h
    6-10,23-24H,4-5H2,1-3H3/b
    9-7+;
    GFRYELUTTBEJFS-VQHVLOKHSA-N    		 CCN1c2c(n(c(n2)C=Cc3ccc(c(c3)O)O)C)C(=O)
    N(C1=O)CC; CCN1C(=O)N(CC)c2nc(/C=C/c3ccc
    (O)c(O)c3)n(C)c2C1=O; CCN1C(=O)N(CC)c2nc
    (C=Cc3ccc(O)c(O)c3)n(C)c2C1=O; CCN1c2c(n
    (c(n2)/C=C/c3ccc(c(c3)O)O)C)C(=O)N(C1=O)
    CC    		 8-[(~{E})-2-[3,4-bis(oxidanyl)phenyl]ethenyl]-1,3-diethyl-7-methyl-purine-2,6-dione;
    1-PHENYLETHANOL
    13324
    A1H3J    		 1 C19 H22 N4 O4 InChI=1S/C19H22N4O4/c1-5-
    22-17-16(18(24)23(6-2)19(
    22)25)20-15(21-17)10-8-12
    -7-9-13(26-3)14(11-12)27-
    4/h7-11H,5-6H2,1-4H3,(H,2
    0,21)/b10-8+;
    IZFYJVITWLNDJA-CSKARUKUSA-N    		 CCN1c2c([nH]c(n2)/C=C/c3ccc(c(c3)OC)OC)C
    (=O)N(C1=O)CC; CCN1C(=O)N(CC)c2nc([nH]c2
    C1=O)C=Cc3ccc(OC)c(OC)c3; CCN1c2c([nH]c(
    n2)C=Cc3ccc(c(c3)OC)OC)C(=O)N(C1=O)CC; C
    CN1C(=O)N(CC)c2nc([nH]c2C1=O)/C=C/c3ccc(
    OC)c(OC)c3    		 8-[(~{E})-2-(3,4-dimethoxyphenyl)ethenyl]-1,3-diethyl-7~{H}-purine-2,6-dione
    13325
    A1H3K    		 1 C19 H22 N4 O4 InChI=1S/C19H22N4O4/c1-5-
    22-17-16(18(25)23(6-2)19(
    22)26)21(3)15(20-17)10-8-
    12-7-9-13(24)14(11-12)27-
    4/h7-11,24H,5-6H2,1-4H3/b
    10-8+;
    OHGCYFOMTIEDMR-CSKARUKUSA-N    		 CCN1C(=O)N(CC)c2nc(/C=C/c3ccc(O)c(OC)c3)
    n(C)c2C1=O; CCN1c2c(n(c(n2)C=Cc3ccc(c(c3
    )OC)O)C)C(=O)N(C1=O)CC; CCN1c2c(n(c(n2)/
    C=C/c3ccc(c(c3)OC)O)C)C(=O)N(C1=O)CC; CC
    N1C(=O)N(CC)c2nc(C=Cc3ccc(O)c(OC)c3)n(C)
    c2C1=O    		 1,3-diethyl-8-[(~{E})-2-(3-methoxy-4-oxidanyl-phenyl)ethenyl]-7-methyl-purine-2,6-dione
    13326
    A1H3L    		 1 C17 H20 N6 O4 InChI=1S/C17H20N6O4/c1-5-
    22-14-13(15(24)23(6-2)17(
    22)25)18-16(19-14)21-20-1
    0-7-8-11(26-3)12(9-10)27-
    4/h7-9H,5-6H2,1-4H3,(H,18
    ,19)/b21-20+;
    TYEZEUMXOIFILL-QZQOTICOSA-N    		 CCN1C(=O)N(CC)c2nc([nH]c2C1=O)N=Nc3ccc(O
    C)c(OC)c3; CCN1c2c([nH]c(n2)N=Nc3ccc(c(c
    3)OC)OC)C(=O)N(C1=O)CC; CCN1c2c([nH]c(n2
    )/N=N/c3ccc(c(c3)OC)OC)C(=O)N(C1=O)CC    		 8-[(~{E})-(3,4-dimethoxyphenyl)diazenyl]-1,3-diethyl-7~{H}-purine-2,6-dione;
    ASPARTATE SEMIALDEHYDE
    13327
    A1H3M    		 1 C7 H11 N3 O2 InChI=1S/C7H11N3O2/c8-5-1
    -2-6(7(9)12)10(3-5)4-11/h
    4,6,8H,1-3H2,(H2,9,12)/b8
    -5+/t6-/m0/s1;
    SVUBAXFAVRYYJU-YTDSJMIDSA-N    		 NC(=O)[CH]1CCC(=N)CN1C=O; NC(=O)[C@@H]1C
    CC(=N)CN1C=O; C1CC(=N)CN(C1C(=O)N)C=O; [
    H]/N=C/1\CC[C@H](N(C1)C=O)C(=O)N    		 (2~{S})-5-azanylidene-1-methanoyl-piperidine-2-carboxamide;
    Avibactam
    13328
    A1H3N    		 1 C12 H19 N3 O4 S InChI=1S/C12H19N3O4S/c1-7
    (17)8(5-16)9-4-10(11(15-9
    )12(18)19)20-3-2-14-6-13/
    h5-10,17H,2-4H2,1H3,(H2,1
    3,14)(H,18,19)/t7-,8-,9-,
    10-/m1/s1;
    NIJGFQHESQFJAG-ZYUZMQFOSA-N    		 CC(C(C=O)C1CC(C(=N1)C(=O)O)SCCNC=N)O; C[
    C@@H](O)[C@@H](C=O)[C@H]1C[C@@H](SCCNC=N
    )C(=N1)C(O)=O; [H]/N=C/NCCS[C@@H]1C[C@@H
    ](N=C1C(=O)O)[C@H](C=O)[C@@H](C)O; C[CH]
    (O)[CH](C=O)[CH]1C[CH](SCCNC=N)C(=N1)C(O
    )=O    		 (2~{R},4~{R})-4-(2-methanimidamidoethylsulfanyl)-2-[(2~{S},3~{R})-3-oxidanyl-1-oxidanylidene-butan-2-yl]-3,4-dihydro-2~{H}-pyrrole-5-carboxylic acid;
    Imipenem
    13329
    A1H3O    		 1 C12 H19 N3 O4 S InChI=1S/C12H19N3O4S/c1-7
    (17)8(5-16)9-4-10(11(15-9
    )12(18)19)20-3-2-14-6-13/
    h5-10,17H,2-4H2,1H3,(H2,1
    3,14)(H,18,19)/t7-,8-,9-,
    10+/m1/s1;
    NIJGFQHESQFJAG-KYXWUPHJSA-N    		 CC(C(C=O)C1CC(C(=N1)C(=O)O)SCCNC=N)O; [H
    ]/N=C/NCCS[C@H]1C[C@@H](N=C1C(=O)O)[C@H]
    (C=O)[C@@H](C)O; C[C@@H](O)[C@@H](C=O)[C
    @H]1C[C@H](SCCNC=N)C(=N1)C(O)=O; C[CH](O
    )[CH](C=O)[CH]1C[CH](SCCNC=N)C(=N1)C(O)=
    O    		 (2~{R},4~{S})-4-(2-methanimidamidoethylsulfanyl)-2-[(2~{S},3~{R})-3-oxidanyl-1-oxidanylidene-butan-2-yl]-3,4-dihydro-2~{H}-pyrrole-5-carboxylic acid;
    d1_2S_imipenem
    13330
    A1H3P    		 1 C13 H15 F O3 InChI=1S/C13H15FO3/c1-2-9
    -3-4-12(17-8-10(14)7-15)1
    3-11(9)5-6-16-13/h3-6,10,
    15H,2,7-8H2,1H3/t10-/m0/s
    1;
    JHNOWMZIFWNJQX-JTQLQIEISA-N    		 CCc1ccc(OC[C@@H](F)CO)c2occc12; CCc1ccc(
    c2c1cco2)OC[C@H](CO)F; CCc1ccc(OC[CH](F)
    CO)c2occc12; CCc1ccc(c2c1cco2)OCC(CO)F    		 (2~{S})-3-[(4-ethyl-1-benzofuran-7-yl)oxy]-2-fluoranyl-propan-1-ol
    13331
    A1H3Q    		 1 C13 H15 F O3 InChI=1S/C13H15FO3/c1-2-9
    -3-4-12(17-8-10(14)7-15)1
    3-11(9)5-6-16-13/h3-6,10,
    15H,2,7-8H2,1H3/t10-/m1/s
    1;
    JHNOWMZIFWNJQX-SNVBAGLBSA-N    		 CCc1ccc(c2c1cco2)OC[C@@H](CO)F; CCc1ccc(
    OC[CH](F)CO)c2occc12; CCc1ccc(OC[C@H](F)
    CO)c2occc12; CCc1ccc(c2c1cco2)OCC(CO)F    		 (2~{R})-3-[(4-ethyl-1-benzofuran-7-yl)oxy]-2-fluoranyl-propan-1-ol
    13332
    A1H3S    		 1 C15 H12 N2 O InChI=1S/C15H12N2O/c1-2-4
    -13(5-3-1)18-14-8-6-12(7-
    9-14)15-10-16-11-17-15/h1
    -11H,(H,16,17);
    XTRKXONZZLYWMT-UHFFFAOYSA-N    		 c1ccc(cc1)Oc2ccc(cc2)c3cnc[nH]3; [nH]1cn
    cc1c2ccc(Oc3ccccc3)cc2    		 5-(4-phenoxyphenyl)-1~{H}-imidazole;
    LIPID FRAGMENT
    13333
    A1H3T    		 1 C29 H27 N3 O4 InChI=1S/C29H27N3O4/c33-2
    9(34)23-5-1-20(2-6-23)16-
    31-18-25-15-24(31)19-32(2
    5)17-21-3-9-26(10-4-21)36
    -27-11-7-22(8-12-27)28-30
    -13-14-35-28/h1-14,24-25H
    ,15-19H2,(H,33,34)/t24-,2
    5-/m0/s1;
    GERJIEKMNDGSCS-DQEYMECFSA-N    		 OC(=O)c1ccc(CN2C[CH]3C[CH]2CN3Cc4ccc(Oc5
    ccc(cc5)c6occn6)cc4)cc1; c1cc(ccc1CN2C[C
    @@H]3C[C@H]2CN3Cc4ccc(cc4)Oc5ccc(cc5)c6n
    cco6)C(=O)O; OC(=O)c1ccc(CN2C[C@@H]3C[C@
    H]2CN3Cc4ccc(Oc5ccc(cc5)c6occn6)cc4)cc1;
    c1cc(ccc1CN2CC3CC2CN3Cc4ccc(cc4)Oc5ccc(
    cc5)c6ncco6)C(=O)O    		 Acebilustat;
    CTX-4430;
    4-[[(1~{S},4~{S})-5-[[4-[4-(1,3-oxazol-2-yl)phenoxy]phenyl]methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]benzoic acid
    13334
    A1H3U    		 1 C19 H21 N5 O2 InChI=1S/C19H21N5O2/c25-1
    6-6-9-24(10-7-16)13-15-2-
    3-17(12-20-15)26-19-4-1-1
    4(11-21-19)18-5-8-22-23-1
    8/h1-5,8,11-12,16,25H,6-7
    ,9-10,13H2,(H,22,23);
    UZAUVYWHEDBLBM-UHFFFAOYSA-N    		 OC1CCN(CC1)Cc2ccc(Oc3ccc(cn3)c4[nH]ncc4)
    cn2; c1cc(ncc1c2ccn[nH]2)Oc3ccc(nc3)CN4C
    CC(CC4)O    		 1-[[5-[5-(1~{H}-pyrazol-5-yl)pyridin-2-yl]oxypyridin-2-yl]methyl]piperidin-4-ol;
    LIPID FRAGMENT
    13335
    A1H3V    		 1 C8 H13 N O5 InChI=1S/C8H13NO5/c10-2-3
    -1-4-5(7(12)6(3)11)9-8(13
    )14-4/h3-7,10-12H,1-2H2,(
    H,9,13)/t3-,4+,5+,6-,7-/m
    1/s1;
    MSEYXKZOSYTDQB-VOQCIKJUSA-N    		 C1C(C(C(C2C1OC(=O)N2)O)O)CO; C1[C@@H]([C
    @H]([C@@H]([C@@H]2[C@H]1OC(=O)N2)O)O)CO;
    OC[CH]1C[CH]2OC(=O)N[CH]2[CH](O)[CH]1O;
    OC[C@H]1C[C@@H]2OC(=O)N[C@@H]2[C@@H](O)
    [C@@H]1O    		 (3~{a}~{R},4~{R},5~{R},6~{R},7~{a}~{S})-6-(hydroxymethyl)-4,5-bis(oxidanyl)-3~{a},4,5,6,7,7~{a}-hexahydro-3~{H}-1,3-benzoxazol-2-one;
    alpha-1,2-cyclophellitol analogue
    13336
    A1H3W    		 2 C18 H20 N2 O3 S InChI=1S/C18H20N2O3S/c1-2
    4(21,22)20-10-9-15-12-19-
    18-8-7-16(11-17(15)18)23-
    13-14-5-3-2-4-6-14/h2-8,1
    1-12,19-20H,9-10,13H2,1H3;
    AYASNDYDEFBIMX-UHFFFAOYSA-N    		 CS(=O)(=O)NCCc1c[nH]c2c1cc(cc2)OCc3ccccc
    3; C[S](=O)(=O)NCCc1c[nH]c2ccc(OCc3ccccc
    3)cc12    		 ~{N}-[2-(5-phenylmethoxy-1~{H}-indol-3-yl)ethyl]methanesulfonamide
    13337
    A1H3X    		 1 C20 H19 N O3 InChI=1S/C20H19NO3/c1-2-2
    3-20(22)11-8-16-13-21-19-
    10-9-17(12-18(16)19)24-14
    -15-6-4-3-5-7-15/h3-13,21
    H,2,14H2,1H3/b11-8+;
    OEYHZRXVYISBMW-DHZHZOJOSA-N    		 CCOC(=O)/C=C/c1c[nH]c2c1cc(cc2)OCc3ccccc
    3; CCOC(=O)C=Cc1c[nH]c2ccc(OCc3ccccc3)cc
    12; CCOC(=O)\C=C\c1c[nH]c2ccc(OCc3ccccc3
    )cc12; CCOC(=O)C=Cc1c[nH]c2c1cc(cc2)OCc3
    ccccc3    		 ethyl (~{E})-3-(5-phenylmethoxy-1~{H}-indol-3-yl)prop-2-enoate
    13338
    A1H3Y    		 2 C17 H17 N O2 InChI=1S/C17H17NO2/c19-9-
    8-14-11-18-17-7-6-15(10-1
    6(14)17)20-12-13-4-2-1-3-
    5-13/h1-7,10-11,18-19H,8-
    9,12H2;
    SQAUQUOZCKVQND-UHFFFAOYSA-N    		 c1ccc(cc1)COc2ccc3c(c2)c(c[nH]3)CCO; OCC
    c1c[nH]c2ccc(OCc3ccccc3)cc12    		 2-(5-phenylmethoxy-1~{H}-indol-3-yl)ethanol
    13339
    A1H3Z    		 2 C19 H19 N O2 InChI=1S/C19H19NO2/c1-14(
    21)7-8-16-12-20-19-10-9-1
    7(11-18(16)19)22-13-15-5-
    3-2-4-6-15/h2-6,9-12,20H,
    7-8,13H2,1H3;
    ADXXLZSPGLMNER-UHFFFAOYSA-N    		 CC(=O)CCc1c[nH]c2ccc(OCc3ccccc3)cc12; CC
    (=O)CCc1c[nH]c2c1cc(cc2)OCc3ccccc3    		 4-(5-phenylmethoxy-1~{H}-indol-3-yl)butan-2-one
    13340
    A1H40    		 6 C8 H6 N4 O2 InChI=1S/C8H6N4O2/c13-8(1
    4)6-3-1-2-5(4-6)7-9-11-12
    -10-7/h1-4H,(H,13,14)(H,9
    ,10,11,12);
    MIERACSHCALJOM-UHFFFAOYSA-N    		 OC(=O)c1cccc(c1)c2[nH]nnn2; c1cc(cc(c1)C
    (=O)O)c2[nH]nnn2    		 3-(1~{H}-1,2,3,4-tetrazol-5-yl)benzoic acid
    13341
    A1H41    		 4 C28 H27 N5 O2 InChI=1S/C28H27N5O2/c1-35
    -23-7-3-5-21(15-23)20-4-2
    -6-22(14-20)32-28(34)33-1
    2-10-19(11-13-33)26-25-24
    (18-8-9-18)16-29-27(25)31
    -17-30-26/h2-7,10,14-18H,
    8-9,11-13H2,1H3,(H,32,34)
    (H,29,30,31);
    ZEVYGJZIWQEHME-UHFFFAOYSA-N    		 COc1cccc(c1)c2cccc(c2)NC(=O)N3CCC(=CC3)c
    4c5c(c[nH]c5ncn4)C6CC6; COc1cccc(c1)c2cc
    cc(NC(=O)N3CCC(=CC3)c4ncnc5[nH]cc(C6CC6)
    c45)c2    		 4-(5-cyclopropyl-7~{H}-pyrrolo[2,3-d]pyrimidin-4-yl)-~{N}-[3-(3-methoxyphenyl)phenyl]-3,6-dihydro-2~{H}-pyridine-1-carboxamide
    13342
    A1H45    		 0 C11 H12 N2 O4 InChI=1S/C11H12N2O4/c12-8
    (11(16)17)4-7-6-3-5(14)1-
    2-9(6)13-10(7)15/h1-3,7-8
    ,14H,4,12H2,(H,13,15)(H,1
    6,17)/t7-,8+/m1/s1;
    IXNGTLBBIIEEIO-SFYZADRCSA-N    		 c1cc2c(cc1O)[C@H](C(=O)N2)C[C@@H](C(=O)O
    )N; c1cc2c(cc1O)C(C(=O)N2)CC(C(=O)O)N; N
    [CH](C[CH]1C(=O)Nc2ccc(O)cc12)C(O)=O; N[
    C@@H](C[C@H]1C(=O)Nc2ccc(O)cc12)C(O)=O    		 (2~{S})-2-azanyl-3-[(3~{R})-5-oxidanyl-2-oxidanylidene-1,3-dihydroindol-3-yl]propanoic acid
    13343
    A1H46    		 1 C31 H37 Cl N8 O2 InChI=1S/C31H37ClN8O2/c1-
    31(39-29(42)26-13-12-21(1
    7-33-26)36-27(41)11-7-15-
    40(2)3)14-6-8-20(16-31)37
    -30-35-19-24(32)28(38-30)
    23-18-34-25-10-5-4-9-22(2
    3)25/h4-5,9-10,12-13,17-2
    0,34H,6-8,11,14-16H2,1-3H
    3,(H,36,41)(H,39,42)(H,35
    ,37,38)/t20-,31+/m1/s1;
    RKBUTLKOTGZCGA-QJWGWKRISA-N    		 CN(C)CCCC(=O)Nc1ccc(nc1)C(=O)N[C@@]2(C)C
    CC[C@H](C2)Nc3ncc(Cl)c(n3)c4c[nH]c5ccccc
    45; C[C@@]1(CCC[C@H](C1)Nc2ncc(c(n2)c3c[
    nH]c4c3cccc4)Cl)NC(=O)c5ccc(cn5)NC(=O)CC
    CN(C)C; CC1(CCCC(C1)Nc2ncc(c(n2)c3c[nH]c
    4c3cccc4)Cl)NC(=O)c5ccc(cn5)NC(=O)CCCN(C
    )C; CN(C)CCCC(=O)Nc1ccc(nc1)C(=O)N[C]2(C
    )CCC[CH](C2)Nc3ncc(Cl)c(n3)c4c[nH]c5cccc
    c45    		 ~{N}-[(1~{S},3~{R})-3-[[5-chloranyl-4-(1~{H}-indol-3-yl)pyrimidin-2-yl]amino]-1-methyl-cyclohexyl]-5-[4-(dimethylamino)butanoylamino]pyridine-2-carboxamide
    13344
    A1H47    		 1 C21 H18 N4 O InChI=1S/C21H18N4O/c26-21
    (24-14-15-4-5-20-16(12-15
    )6-11-23-20)17-2-1-3-19(1
    3-17)25-18-7-9-22-10-8-18
    /h1-13,23H,14H2,(H,22,25)
    (H,24,26);
    SRUJVDMQDGZASI-UHFFFAOYSA-N    		 O=C(NCc1ccc2[nH]ccc2c1)c3cccc(Nc4ccncc4)
    c3; c1cc(cc(c1)Nc2ccncc2)C(=O)NCc3ccc4c(
    c3)cc[nH]4    		 ~{N}-(1~{H}-indol-5-ylmethyl)-3-(pyridin-4-ylamino)benzamide
    13345
    A1H48    		 1 C28 H28 N8 O2 InChI=1S/C28H28N8O2/c1-17
    (36-27-24(26(29)31-16-32-
    27)25(34-36)20-11-21(37)1
    3-30-12-20)22-14-33-35(15
    -18-7-3-2-4-8-18)28(38)23
    (22)19-9-5-6-10-19/h2-4,7
    -8,11-14,16-17,19,37H,5-6
    ,9-10,15H2,1H3,(H2,29,31,
    32)/t17-/m0/s1;
    DRNLTPZVKYHLED-KRWDZBQOSA-N    		 C[CH](n1nc(c2cncc(O)c2)c3c(N)ncnc13)C4=C
    (C5CCCC5)C(=O)N(Cc6ccccc6)N=C4; CC(C1=C(
    C(=O)N(N=C1)Cc2ccccc2)C3CCCC3)n4c5c(c(n4
    )c6cc(cnc6)O)c(ncn5)N; C[C@@H](C1=C(C(=O
    )N(N=C1)Cc2ccccc2)C3CCCC3)n4c5c(c(n4)c6c
    c(cnc6)O)c(ncn5)N; C[C@H](n1nc(c2cncc(O)
    c2)c3c(N)ncnc13)C4=C(C5CCCC5)C(=O)N(Cc6c
    cccc6)N=C4    		 5-[(1~{S})-1-[4-azanyl-3-(5-oxidanylpyridin-3-yl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-4-cyclopentyl-2-(phenylmethyl)pyridazin-3-one
    13346
    A1H4A    		 8 C35 H37 F3 N6 O7 S InChI=1S/C35H37F3N6O7S/c1
    -23-7-8-24(20-28(23)35(36
    ,37)38)27-19-25(34(47)48)
    21-42-22-29(40-31(27)42)3
    3(46)44-14-13-43(52(49,50
    )26-5-3-2-4-6-26)11-9-30(
    44)32(45)39-10-12-41-15-1
    7-51-18-16-41/h2-8,19-22,
    30H,9-18H2,1H3,(H,39,45)(
    H,47,48)/t30-/m0/s1;
    CYRHEZSFDUZNDQ-PMERELPUSA-N    		 Cc1ccc(cc1C(F)(F)F)c2cc(cn3cc(nc23)C(=O)
    N4CCN(CC[C@H]4C(=O)NCCN5CCOCC5)[S](=O)(=
    O)c6ccccc6)C(O)=O; Cc1ccc(cc1C(F)(F)F)c2
    cc(cn3c2nc(c3)C(=O)N4CCN(CCC4C(=O)NCCN5C
    COCC5)S(=O)(=O)c6ccccc6)C(=O)O; Cc1ccc(c
    c1C(F)(F)F)c2cc(cn3c2nc(c3)C(=O)N4CCN(CC
    [C@H]4C(=O)NCCN5CCOCC5)S(=O)(=O)c6ccccc6
    )C(=O)O; Cc1ccc(cc1C(F)(F)F)c2cc(cn3cc(n
    c23)C(=O)N4CCN(CC[CH]4C(=O)NCCN5CCOCC5)[
    S](=O)(=O)c6ccccc6)C(O)=O    		 8-[4-methyl-3-(trifluoromethyl)phenyl]-2-[[(7S)-7-(2-morpholin-4-ylethylcarbamoyl)-4-(phenylsulfonyl)-1,4-diazepan-1-yl]carbonyl]imidazo[1,2-a]pyridine-6-carboxylic acid;
    LIPID FRAGMENT
    13347
    A1H4B    		 1 C23 H22 N6 O5 S InChI=1S/C23H22N6O5S/c24-
    20-17-21(27-10-26-20)29(1
    1-28-17)22-19(31)18(30)16
    (34-22)9-35-8-12-4-14(6-1
    5(5-12)23(32)33)13-2-1-3-
    25-7-13/h1-7,10-11,16,18-
    19,22,30-31H,8-9H2,(H,32,
    33)(H2,24,26,27)/t16-,18-
    ,19-,22-/m1/s1;
    BFTUQZBFLLCUQV-WGQQHEPDSA-N    		 Nc1ncnc2n(cnc12)[CH]3O[CH](CSCc4cc(cc(c4
    )c5cccnc5)C(O)=O)[CH](O)[CH]3O; c1cc(cnc
    1)c2cc(cc(c2)C(=O)O)CSC[C@@H]3[C@H]([C@H
    ]([C@@H](O3)n4cnc5c4ncnc5N)O)O; Nc1ncnc2
    n(cnc12)[C@@H]3O[C@H](CSCc4cc(cc(c4)c5cc
    cnc5)C(O)=O)[C@@H](O)[C@H]3O; c1cc(cnc1)
    c2cc(cc(c2)C(=O)O)CSCC3C(C(C(O3)n4cnc5c4
    ncnc5N)O)O    		 3-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methylsulfanylmethyl]-5-pyridin-3-yl-benzoic acid;
    3-(((((2S,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl)methyl)thio)methyl)-5-(pyridin-3-yl)benzoic acid
    13348
    A1H4C    		 1 C24 H23 N5 O6 S InChI=1S/C24H23N5O6S/c25-
    21-18-22(27-10-26-21)29(1
    1-28-18)23-20(32)19(31)17
    (35-23)9-36-8-12-4-14(6-1
    5(5-12)24(33)34)13-2-1-3-
    16(30)7-13/h1-7,10-11,17,
    19-20,23,30-32H,8-9H2,(H,
    33,34)(H2,25,26,27)/t17-,
    19-,20-,23-/m1/s1;
    AZOYKQRHBFYEDX-ZDXOVATRSA-N    		 c1cc(cc(c1)O)c2cc(cc(c2)C(=O)O)CSCC3C(C(
    C(O3)n4cnc5c4ncnc5N)O)O; c1cc(cc(c1)O)c2
    cc(cc(c2)C(=O)O)CSC[C@@H]3[C@H]([C@H]([C
    @@H](O3)n4cnc5c4ncnc5N)O)O; Nc1ncnc2n(cn
    c12)[CH]3O[CH](CSCc4cc(cc(c4)c5cccc(O)c5
    )C(O)=O)[CH](O)[CH]3O; Nc1ncnc2n(cnc12)[
    C@@H]3O[C@H](CSCc4cc(cc(c4)c5cccc(O)c5)C
    (O)=O)[C@@H](O)[C@H]3O    		 3-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methylsulfanylmethyl]-5-(3-hydroxyphenyl)benzoic acid;
    5-(((((2S,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl)methyl)thio)methyl)-3'-hydroxy-[1,1'-biphenyl]-3-carboxylic acid
    13349
    A1H4D    		 1 C21 H21 N7 O5 S InChI=1S/C21H21N7O5S/c22-
    18-15-19(25-8-24-18)28(10
    -26-15)20-17(30)16(29)14(
    33-20)7-34-6-11-3-12(21(3
    1)32)5-13(4-11)27-2-1-23-
    9-27/h1-5,8-10,14,16-17,2
    0,29-30H,6-7H2,(H,31,32)(
    H2,22,24,25);
    YCJODFCZOYGSRH-UHFFFAOYSA-N    		 Nc1ncnc2n(cnc12)[CH]3O[CH](CSCc4cc(cc(c4
    )C(O)=O)n5ccnc5)[CH](O)[CH]3O; Nc1ncnc2n
    (cnc12)[C@@H]3O[C@H](CSCc4cc(cc(c4)C(O)=
    O)n5ccnc5)[C@H](O)[C@@H]3O; c1cn(cn1)c2c
    c(cc(c2)C(=O)O)CSC[C@@H]3[C@H]([C@H]([C@
    @H](O3)n4cnc5c4ncnc5N)O)O; c1cn(cn1)c2cc
    (cc(c2)C(=O)O)CSCC3C(C(C(O3)n4cnc5c4ncnc
    5N)O)O    		 3-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methylsulfanylmethyl]-5-imidazol-1-yl-benzoic acid;
    3-(((((2S,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl)methyl)thio)methyl)-5-(1H-imidazol-1-yl)benzoic acid
    13350
    A1H4E    		 2 C16 H22 F3 N3 O2 InChI=1S/C16H22F3N3O2/c1-
    11-10-24-7-6-21(11)12-8-1
    4(20-15(23)9-12)22-5-3-2-
    4-13(22)16(17,18)19/h9,11
    ,13H,2-8,10H2,1H3/t11-,13
    -/m1/s1;
    OTYQZXVFPRVZKW-DGCLKSJQSA-N    		 C[CH]1COCCN1C2=CC(=O)N=C(C2)N3CCCC[CH]3C
    (F)(F)F; C[C@@H]1COCCN1C2=CC(=O)N=C(C2)N
    3CCCC[C@@H]3C(F)(F)F; CC1COCCN1C2=CC(=O)
    N=C(C2)N3CCCCC3C(F)(F)F    		 4-[(3R)-3-methylmorpholin-4-yl]-2-[(2R)-2-(trifluoromethyl)piperidin-1-yl]-3H-pyridin-6-one
    13351
    A1H4F    		 0 C21 H31 N3 O7 InChI=1S/C21H31N3O7/c1-13
    (25)31-20-17(23-11-18(20)
    26)10-14-5-7-15(8-6-14)30
    -12-19(27)24-16(21(28)29)
    4-2-3-9-22/h5-8,16-18,20,
    23,26H,2-4,9-12,22H2,1H3,
    (H,24,27)(H,28,29)/t16-,1
    7+,18-,20-/m0/s1;
    IZMYQNBWNCVEHB-DMUMMCEESA-N    		 CC(=O)O[C@@H]1[C@H](CN[C@@H]1Cc2ccc(cc2)
    OCC(=O)N[C@@H](CCCCN)C(=O)O)O; CC(=O)OC1
    C(CNC1Cc2ccc(cc2)OCC(=O)NC(CCCCN)C(=O)O)
    O; CC(=O)O[CH]1[CH](O)CN[CH]1Cc2ccc(OCC(
    =O)N[CH](CCCCN)C(O)=O)cc2; CC(=O)O[C@@H]
    1[C@@H](O)CN[C@@H]1Cc2ccc(OCC(=O)N[C@@H]
    (CCCCN)C(O)=O)cc2    		 (2S)-2-[2-[4-[[(2R,3S,4S)-3-acetyloxy-4-oxidanyl-pyrrolidin-2-yl]methyl]phenoxy]ethanoylamino]-6-azanyl-hexanoic acid
    13352
    A1H4G    		 2 C24 H25 Cl N8 InChI=1S/C24H25ClN8/c1-15
    -17(13-32-6-4-26-5-7-32)8
    -22-24(30-15)19(11-27-22)
    18-2-3-21-20(23(18)25)14-
    33(31-21)12-16-9-28-29-10
    -16/h2-3,8-11,14,26-27H,4
    -7,12-13H2,1H3,(H,28,29);
    BQVYWLIGMKFZMH-UHFFFAOYSA-N    		 Cc1c(cc2c(n1)c(c[nH]2)c3ccc4c(c3Cl)cn(n4
    )Cc5c[nH]nc5)CN6CCNCC6; Cc1nc2c([nH]cc2c
    3ccc4nn(Cc5c[nH]nc5)cc4c3Cl)cc1CN6CCNCC6    		 3-[4-chloranyl-2-(1H-pyrazol-4-ylmethyl)indazol-5-yl]-5-methyl-6-(piperazin-1-ylmethyl)-1H-pyrrolo[3,2-b]pyridine
    13353
    A1H4H    		 2 C21 H22 Cl N7 InChI=1S/C21H22ClN7/c1-28
    -10-16-17(27-28)5-4-14(19
    (16)22)15-8-25-21-20(15)2
    4-9-18(26-21)29-12-2-3-13
    (29)7-11(23)6-12/h4-5,8-1
    3H,2-3,6-7,23H2,1H3,(H,25
    ,26)/t11-,12+,13-;
    XRNTZAQBJAFMBB-CLLJXQQHSA-N    		 Cn1cc2c(Cl)c(ccc2n1)c3c[nH]c4nc(cnc34)N5
    [C@@H]6CC[C@H]5C[C@@H](N)C6; Cn1cc2c(n1)
    ccc(c2Cl)c3c[nH]c4c3ncc(n4)N5C6CCC5CC(C6
    )N; Cn1cc2c(n1)ccc(c2Cl)c3c[nH]c4c3ncc(n
    4)N5[C@@H]6CC[C@H]5CC(C6)N; Cn1cc2c(Cl)c
    (ccc2n1)c3c[nH]c4nc(cnc34)N5[CH]6CC[CH]5
    C[CH](N)C6    		 (1R,5S)-8-[7-(4-chloranyl-2-methyl-indazol-5-yl)-5H-pyrrolo[2,3-b]pyrazin-3-yl]-8-azabicyclo[3.2.1]octan-3-amine
    13354
    A1H4I    		 2 C9 H10 N2 O2 S InChI=1S/C9H10N2O2S/c1-14
    (12,13)11-8-4-2-3-7-5-6-1
    0-9(7)8/h2-6,10-11H,1H3;
    MEWQFKSUHJZGCA-UHFFFAOYSA-N    		 CS(=O)(=O)Nc1cccc2c1[nH]cc2; C[S](=O)(=O
    )Nc1cccc2cc[nH]c12    		 N-(1H-indol-7-yl)methanesulfonamide
    13355
    A1H4J    		 2 C9 H7 Cl N2 InChI=1S/C9H7ClN2/c10-8-3
    -1-7(2-4-8)9-5-6-11-12-9/
    h1-6H,(H,11,12);
    HLCXWJKNVWWWOF-UHFFFAOYSA-N    		 Clc1ccc(cc1)c2cc[nH]n2; c1cc(ccc1c2cc[nH
    ]n2)Cl    		 3-(4-chlorophenyl)-1H-pyrazole
    13356
    A1H4K    		 2 C13 H11 N5 O InChI=1S/C13H11N5O/c14-9-
    3-5-16-10-6-11(18-12(9)10
    )13(19)17-8-2-1-4-15-7-8/
    h1-5,7H,6H2,(H2,14,16)(H,
    17,19);
    WZTIBBQJLYUYSO-UHFFFAOYSA-N    		 c1cc(cnc1)NC(=O)C2=Nc3c(ccnc3C2)N; Nc1cc
    nc2CC(=Nc12)C(=O)Nc3cccnc3    		 7-azanyl-N-pyridin-3-yl-3H-pyrrolo[3,2-b]pyridine-2-carboxamide
    13357
    A1H4L    		 2 C7 H7 N3 InChI=1S/C7H7N3/c8-7-2-1-
    5-6(10-7)3-4-9-5/h1-4,9H,
    (H2,8,10);
    NOEYQOAKBMZXFX-UHFFFAOYSA-N    		 Nc1ccc2[nH]ccc2n1; c1cc(nc2c1[nH]cc2)N 1H-pyrrolo[3,2-b]pyridin-5-amine;
    HYDROXYETHYLAMINE BACE INHIBITOR
    13358
    A1H4M    		 2 C7 H7 N3 InChI=1S/C7H7N3/c8-5-1-3-
    9-6-2-4-10-7(5)6/h1-4,10H
    ,(H2,8,9);
    MNDKWHJWSWYUKL-UHFFFAOYSA-N    		 Nc1ccnc2cc[nH]c12; c1c[nH]c2c1nccc2N 1H-pyrrolo[3,2-b]pyridin-7-amine;
    HYDROXYETHYLAMINE BACE INHIBITOR
    13359
    A1H4N    		 2 C4 H3 Cl2 N3 InChI=1S/C4H3Cl2N3/c5-2-1
    -8-4(7)3(6)9-2/h1H,(H2,7,
    8);
    AMRVETKYGCRGPJ-UHFFFAOYSA-N    		 Nc1ncc(Cl)nc1Cl; c1c(nc(c(n1)N)Cl)Cl 3,5-bis(chloranyl)pyrazin-2-amine;
    HYDROXYETHYLAMINE BACE INHIBITOR
    13360
    A1H4O    		 2 C19 H20 Cl2 N4 InChI=1S/C19H20Cl2N4/c1-1
    9(22)5-7-25(8-6-19)12-9-1
    6-18(24-10-12)14(11-23-16
    )13-3-2-4-15(20)17(13)21/
    h2-4,9-11,23H,5-8,22H2,1H
    3;
    SNJYYFZIOCXQLC-UHFFFAOYSA-N    		 CC1(N)CCN(CC1)c2cnc3c([nH]cc3c4cccc(Cl)c
    4Cl)c2; CC1(CCN(CC1)c2cc3c(c(c[nH]3)c4cc
    cc(c4Cl)Cl)nc2)N    		 1-[3-[2,3-bis(chloranyl)phenyl]-1H-pyrrolo[3,2-b]pyridin-6-yl]-4-methyl-piperidin-4-amine
    13361
    A1H4P    		 2 C13 H10 N2 InChI=1S/C13H10N2/c1-2-5-
    10(6-3-1)11-9-15-12-7-4-8
    -14-13(11)12/h1-9,15H;
    DXJFWRGMIGRYFA-UHFFFAOYSA-N    		 c1ccc(cc1)c2c[nH]c3c2nccc3; [nH]1cc(c2cc
    ccc2)c3ncccc13    		 3-phenyl-1H-pyrrolo[3,2-b]pyridine
    13362
    A1H4Q    		 2 C18 H19 Cl N4 O2 S InChI=1S/C18H19ClN4O2S/c1
    -22-11-16(19)15-3-2-4-17(
    18(15)22)21-26(24,25)23-9
    -13-6-5-12(8-20)7-14(13)1
    0-23/h2-7,11,21H,8-10,20H
    2,1H3;
    SYYJMVYSNRQKME-UHFFFAOYSA-N    		 Cn1cc(c2c1c(ccc2)NS(=O)(=O)N3Cc4ccc(cc4C
    3)CN)Cl; Cn1cc(Cl)c2cccc(N[S](=O)(=O)N3C
    c4ccc(CN)cc4C3)c12    		 5-(aminomethyl)-N-(3-chloranyl-1-methyl-indol-7-yl)-1,3-dihydroisoindole-2-sulfonamide
    13363
    A1H4R    		 2 C16 H15 Cl2 N3 InChI=1S/C16H15Cl2N3/c17-
    13-5-1-4-11(15(13)18)12-9
    -20-14-7-10(3-2-6-19)8-21
    -16(12)14/h1,4-5,7-9,20H,
    2-3,6,19H2;
    KUEONYYDILYQIB-UHFFFAOYSA-N    		 NCCCc1cnc2c([nH]cc2c3cccc(Cl)c3Cl)c1; c1
    cc(c(c(c1)Cl)Cl)c2c[nH]c3c2ncc(c3)CCCN    		 3-[3-[2,3-bis(chloranyl)phenyl]-1H-pyrrolo[3,2-b]pyridin-6-yl]propan-1-amine
    13364
    A1H4S    		 2 C19 H20 Cl2 N4 InChI=1S/C19H20Cl2N4/c1-1
    2-13(11-25-7-5-22-6-8-25)
    9-17-19(24-12)15(10-23-17
    )14-3-2-4-16(20)18(14)21/
    h2-4,9-10,22-23H,5-8,11H2
    ,1H3;
    SSRQTWWMQTYMFK-UHFFFAOYSA-N    		 Cc1c(cc2c(n1)c(c[nH]2)c3cccc(c3Cl)Cl)CN4
    CCNCC4; Cc1nc2c([nH]cc2c3cccc(Cl)c3Cl)cc
    1CN4CCNCC4    		 3-[2,3-bis(chloranyl)phenyl]-5-methyl-6-(piperazin-1-ylmethyl)-1H-pyrrolo[3,2-b]pyridine
    13365
    A1H4T    		 2 C20 H20 Cl2 N4 InChI=1S/C20H20Cl2N4/c21-
    17-3-1-2-15(19(17)22)16-1
    0-24-18-8-14(9-25-20(16)1
    8)26-12-4-5-13(26)7-11(23
    )6-12/h1-3,8-13,24H,4-7,2
    3H2/t11-,12-,13+;
    MILWHDOMDJSFNB-XYYAHUGASA-N    		 c1cc(c(c(c1)Cl)Cl)c2c[nH]c3c2ncc(c3)N4C5
    CCC4CC(C5)N; N[CH]1C[CH]2CC[CH](C1)N2c3c
    nc4c([nH]cc4c5cccc(Cl)c5Cl)c3; N[C@H]1C[
    C@@H]2CC[C@H](C1)N2c3cnc4c([nH]cc4c5cccc
    (Cl)c5Cl)c3; c1cc(c(c(c1)Cl)Cl)c2c[nH]c3
    c2ncc(c3)N4[C@@H]5CC[C@H]4CC(C5)N    		 (1S,5R)-8-[3-[2,3-bis(chloranyl)phenyl]-1H-pyrrolo[3,2-b]pyridin-6-yl]-8-azabicyclo[3.2.1]octan-3-amine
    13366
    A1H4W    		 2 C17 H19 N O5 InChI=1S/C17H19NO5/c19-11
    -4-5-14-12(8-11)13(20)9-1
    5(23-14)16(21)18-10-17(22
    )6-2-1-3-7-17/h4-5,8-9,19
    ,22H,1-3,6-7,10H2,(H,18,2
    1);
    LEGRYHJSBGMPHH-UHFFFAOYSA-N    		 c1cc2c(cc1O)C(=O)C=C(O2)C(=O)NCC3(CCCCC3
    )O; Oc1ccc2OC(=CC(=O)c2c1)C(=O)NCC3(O)CC
    CCC3    		 6-oxidanyl-~{N}-[(1-oxidanylcyclohexyl)methyl]-4-oxidanylidene-chromene-2-carboxamide
    13367
    A1H4Y    		 1 C28 H37 N5 O InChI=1S/C28H37N5O/c1-3-4
    -6-11-20-14-15-23-22(18-2
    0)24(21-12-7-5-8-13-21)25
    (27-30-32-33-31-27)26(29-
    23)28(19-34-2)16-9-10-17-
    28/h5,7-8,12-13,20H,3-4,6
    ,9-11,14-19H2,1-2H3,(H,30
    ,31,32,33)/t20-/m0/s1;
    OGYHUAQNUJEKHA-FQEVSTJZSA-N    		 CCCCCC1CCc2c(c(c(c(n2)C3(CCCC3)COC)c4[nH
    ]nnn4)c5ccccc5)C1; CCCCC[CH]1CCc2nc(c(c3
    [nH]nnn3)c(c2C1)c4ccccc4)C5(CCCC5)COC; C
    CCCC[C@H]1CCc2nc(c(c3[nH]nnn3)c(c2C1)c4c
    cccc4)C5(CCCC5)COC; CCCCC[C@H]1CCc2c(c(c
    (c(n2)C3(CCCC3)COC)c4[nH]nnn4)c5ccccc5)C
    1    		 (6~{S})-2-[1-(methoxymethyl)cyclopentyl]-6-pentyl-4-phenyl-3-(1~{H}-1,2,3,4-tetrazol-5-yl)-5,6,7,8-tetrahydroquinoline
    13368
    A1H50    		 6 C10 H17 N3 O7 S InChI=1S/C10H17N3O7S/c1-2
    -21(16,17)19-5-7-8(14)9(1
    5)10(20-7)18-4-6-3-11-13-
    12-6/h3,7-10,14-15H,2,4-5
    H2,1H3,(H,11,12,13)/t7-,8
    -,9-,10+/m1/s1;
    MKGDPUOOZXDTHC-KYXWUPHJSA-N    		 CCS(=O)(=O)OCC1C(C(C(O1)OCc2c[nH]nn2)O)O
    ; CCS(=O)(=O)OC[C@@H]1[C@H]([C@H]([C@H](
    O1)OCc2c[nH]nn2)O)O; CC[S](=O)(=O)OC[CH]
    1O[CH](OCc2c[nH]nn2)[CH](O)[CH]1O; CC[S]
    (=O)(=O)OC[C@H]1O[C@H](OCc2c[nH]nn2)[C@H
    ](O)[C@@H]1O    		 [(2~{R},3~{S},4~{R},5~{S})-5-[(1-ethyl-1,2,3-triazol-4-yl)methoxy]-3,4-bis(oxidanyl)oxolan-2-yl]methyl ethanesulfonate
    13369
    A1H52    		 3 C20 H38 O4 InChI=1S/C20H38O4/c1-2-3-
    4-5-6-7-8-9-10-11-12-13-1
    4-15-16-20(23)24-18-19(22
    )17-21/h10-11,19,21-22H,2
    -9,12-18H2,1H3/b11-10+/t1
    9-/m1/s1;
    XTALOCBNHVPVKU-GNISGLHKSA-N    		 CCCCCCCCC/C=C/CCCCCC(=O)OC[C@H](O)CO; CC
    CCCCCCCC=CCCCCCC(=O)OCC(CO)O; CCCCCCCCCC
    =CCCCCCC(=O)OC[CH](O)CO; CCCCCCCCC/C=C/C
    CCCCC(=O)OC[C@@H](CO)O    		 7.10 monoacylglycerol (R-form);
    [(2R)-2,3-bis(oxidanyl)propyl] (E)-heptadec-7-enoate
    13370
    A1H55    		 1 C24 H24 Cl2 N4 O5 S2 InChI=1S/C24H24Cl2N4O5S2/
    c1-36(32,33)28-21-4-2-3-1
    7(13-21)24(31)27-20-5-7-2
    3(8-6-20)37(34,35)30-11-9
    -29(10-12-30)22-15-18(25)
    14-19(26)16-22/h2-8,13-16
    ,28H,9-12H2,1H3,(H,27,31);
    MDKRLDWZVFMEJO-UHFFFAOYSA-N    		 CS(=O)(=O)Nc1cccc(c1)C(=O)Nc2ccc(cc2)S(=
    O)(=O)N3CCN(CC3)c4cc(cc(c4)Cl)Cl; C[S](=
    O)(=O)Nc1cccc(c1)C(=O)Nc2ccc(cc2)[S](=O)
    (=O)N3CCN(CC3)c4cc(Cl)cc(Cl)c4    		 ~{N}-[4-[4-[3,5-bis(chloranyl)phenyl]piperazin-1-yl]sulfonylphenyl]-3-(methylsulfonylamino)benzamide
    13371
    A1H56    		 6 C34 H41 N7 O5 S InChI=1S/C34H41N7O5S/c1-2
    3-27(28-8-5-10-30(24(28)2
    )41-34(44)32-14-12-26(22-
    38-32)20-36-17-18-42)7-4-
    9-29(23)40-33(43)31-13-11
    -25(21-37-31)19-35-15-6-1
    6-39-47(3,45)46/h4-5,7-14
    ,21-22,35-36,39,42H,6,15-
    20H2,1-3H3,(H,40,43)(H,41
    ,44);
    DLMVYWVXLURSSE-UHFFFAOYSA-N    		 Cc1c(NC(=O)c2ccc(CNCCO)cn2)cccc1c3cccc(N
    C(=O)c4ccc(CNCCCN[S](C)(=O)=O)cn4)c3C; C
    c1c(cccc1NC(=O)c2ccc(cn2)CNCCCNS(=O)(=O)
    C)c3cccc(c3C)NC(=O)c4ccc(cn4)CNCCO    		 ~{N}-[3-[3-[[5-[(2-hydroxyethylamino)methyl]pyridin-2-yl]carbonylamino]-2-methyl-phenyl]-2-methyl-phenyl]-5-[[3-(methylsulfonylamino)propylamino]methyl]pyridine-2-carboxamide
    13372
    A1H58    		 0 C6 H9 Cl N2 Pt InChI=1S/C6H7N.ClH.H2N.Pt
    /c1-6-4-2-3-5-7-6;;;/h2-5
    H,1H3;1H;1H2;/q;;-1;+3/p-
    1;
    KEWSNKIMJGSGCF-UHFFFAOYSA-M    		 Cc1cccc[n+]1[Pt](N)Cl azanyl-chloranyl-(2-methylpyridin-1-ium-1-yl)platinum
    13373
    A1H59    		 0 C35 H40 N8 O4 InChI=1S/C35H40N8O4/c1-37
    -34(46)30(16-23-9-12-38-1
    3-10-23)42-32(44)19-26(18
    -25-21-40-29-8-3-2-7-28(2
    5)29)41-35(47)31(15-22-5-
    4-6-22)43-33(45)24-11-14-
    39-27(17-24)20-36/h2-3,7-
    14,17,20-22,26,30-31,36,4
    0H,4-6,15-16,18-19H2,1H3,
    (H,37,46)(H,41,47)(H,42,4
    4)(H,43,45)/b36-20+/t26-,
    30-,31+/m1/s1;
    KCCWCWUQHKVLNC-PXUHEYRQSA-N    		 CNC(=O)[CH](Cc1ccncc1)NC(=O)C[CH](Cc2c[n
    H]c3ccccc23)NC(=O)[CH](CC4CCC4)NC(=O)c5c
    cnc(C=N)c5; CNC(=O)[C@@H](Cc1ccncc1)NC(=
    O)C[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](
    CC4CCC4)NC(=O)c5ccnc(C=N)c5; CNC(=O)C(Cc
    1ccncc1)NC(=O)CC(Cc2c[nH]c3c2cccc3)NC(=O
    )C(CC4CCC4)NC(=O)c5ccnc(c5)C=N; [H]/N=C/
    c1cc(ccn1)C(=O)N[C@@H](CC2CCC2)C(=O)N[C@
    H](Cc3c[nH]c4c3cccc4)CC(=O)N[C@H](Cc5ccn
    cc5)C(=O)NC    		 ~{N}-[(2~{S})-3-cyclobutyl-1-[[(2~{R})-1-(1~{H}-indol-3-yl)-4-[[(2~{R})-1-(methylamino)-1-oxidanylidene-3-pyridin-4-yl-propan-2-yl]amino]-4-oxidanylidene-butan-2-yl]amino]-1-oxidanylidene-propan-2-yl]-2-(iminomethyl)pyridine-4-carboxamide
    13374
    A1H5C    		 2 C14 H19 N4 InChI=1S/C14H19N4/c1-3-6-
    13-16-9-12(14(15)17-13)10
    -18-8-5-4-7-11(18)2/h4-5,
    7-9H,3,6,10H2,1-2H3,(H2,1
    5,16,17)/q+1;
    IPZFPROOBOUEIG-UHFFFAOYSA-N    		 CCCc1ncc(c(n1)N)C[n+]2ccccc2C; CCCc1ncc(
    C[n+]2ccccc2C)c(N)n1    		 Amprolium;
    5-[(2-methylpyridin-1-ium-1-yl)methyl]-2-propyl-pyrimidin-4-amine
    13375
    A1H5D    		 1 C18 H26 Cl N3 O InChI=1S/C18H26ClN3O/c1-3
    -22(11-12-23)10-4-5-14(2)
    21-17-8-9-20-18-13-15(19)
    6-7-16(17)18/h6-9,13-14,2
    3H,3-5,10-12H2,1-2H3,(H,2
    0,21)/t14-/m1/s1;
    XXSMGPRMXLTPCZ-CQSZACIVSA-N    		 CCN(CCC[C@@H](C)Nc1ccnc2c1ccc(c2)Cl)CCO;
    CCN(CCO)CCC[CH](C)Nc1ccnc2cc(Cl)ccc12;
    CCN(CCCC(C)Nc1ccnc2c1ccc(c2)Cl)CCO; CCN(
    CCO)CCC[C@@H](C)Nc1ccnc2cc(Cl)ccc12    		 Hydroxychloroquine;
    2-[[(4~{R})-4-[(7-chloranylquinolin-4-yl)amino]pentyl]-ethyl-amino]ethanol
    13376
    A1H5E    		 1 C14 H28 O8 S InChI=1S/C14H28O8S/c1-2-3
    -4-5-6-7-8-21-14-13(17)12
    (16)11(15)10(22-14)9-23(1
    8,19)20/h10-17H,2-9H2,1H3
    ,(H,18,19,20)/t10-,11-,12
    +,13-,14+/m1/s1;
    MGTVINCFAITWEK-RGDJUOJXSA-N    		 CCCCCCCCOC1C(C(C(C(O1)CS(=O)(=O)O)O)O)O;
    CCCCCCCCO[C@@H]1[C@@H]([C@H]([C@@H]([C@
    H](O1)CS(=O)(=O)O)O)O)O; CCCCCCCCO[C@H]1
    O[C@H](C[S](O)(=O)=O)[C@@H](O)[C@H](O)[C
    @H]1O; CCCCCCCCO[CH]1O[CH](C[S](O)(=O)=O
    )[CH](O)[CH](O)[CH]1O    		 [(2~{S},3~{S},4~{S},5~{R},6~{S})-6-octoxy-3,4,5-tris(oxidanyl)oxan-2-yl]methanesulfonic acid
    13377
    A1H5P    		 1 C25 H26 Cl2 N4 O5 S2 InChI=1S/C25H26Cl2N4O5S2/
    c1-29(37(2,33)34)24-6-4-3
    -5-23(24)25(32)28-20-7-9-
    22(10-8-20)38(35,36)31-13
    -11-30(12-14-31)21-16-18(
    26)15-19(27)17-21/h3-10,1
    5-17H,11-14H2,1-2H3,(H,28
    ,32);
    TYKCMUORLPNJOQ-UHFFFAOYSA-N    		 CN(c1ccccc1C(=O)Nc2ccc(cc2)S(=O)(=O)N3CC
    N(CC3)c4cc(cc(c4)Cl)Cl)S(=O)(=O)C; CN(c1
    ccccc1C(=O)Nc2ccc(cc2)[S](=O)(=O)N3CCN(C
    C3)c4cc(Cl)cc(Cl)c4)[S](C)(=O)=O    		 N-[4-[4-[3,5-bis(chloranyl)phenyl]piperazin-1-yl]sulfonylphenyl]-2-[methyl(methylsulfonyl)amino]benzamide
    13378
    A1H5R    		 2 C16 H18 N4 InChI=1S/C16H18N4/c1-4-12
    -7-5-6-8-14(12)20(3)16-9-
    15-13(10-17-16)18-11-19(1
    5)2/h5-11H,4H2,1-3H3;
    LTPPDHRPLXVHMT-UHFFFAOYSA-N    		 CCc1ccccc1N(C)c2cc3n(C)cnc3cn2; CCc1cccc
    c1N(C)c2cc3c(cn2)ncn3C    		 ~{N}-(2-ethylphenyl)-~{N},1-dimethyl-imidazo[4,5-c]pyridin-6-amine
    13379
    A1H5U    		 1 C32 H33 Cl F2 N6 O4 InChI=1S/C32H33ClF2N6O4/c
    1-6-24(42)39-14-18(5)40(1
    5-17(39)4)30-19-13-20(33)
    27-25-21(34)7-8-22(35)29(
    25)45-12-11-44-23-9-10-36
    -26(16(2)3)28(23)41(31(19
    )37-27)32(43)38-30/h7-10,
    13,16-18H,6,11-12,14-15H2
    ,1-5H3/t17-,18+/m1/s1;
    ZCLGGAMHRVYGDO-MSOLQXFVSA-N    		 CCC(=O)N1CC(N(CC1C)C2=NC(=O)N3c4c(ccnc4C
    (C)C)OCCOc5c(ccc(c5-c6c(cc2c3n6)Cl)F)F)C
    ; CCC(=O)N1C[C@@H](N(C[C@H]1C)C2=NC(=O)N
    3c4c(ccnc4C(C)C)OCCOc5c(ccc(c5-c6c(cc2c3
    n6)Cl)F)F)C; CCC(=O)N1C[C@H](C)N(C[C@H]1
    C)C2=NC(=O)[N@@]3c4nc(c(Cl)cc24)c5c(F)cc
    c(F)c5OCCOc6ccnc(C(C)C)c36; CCC(=O)N1C[C
    H](C)N(C[CH]1C)C2=NC(=O)[N]3c4nc(c(Cl)cc
    24)c5c(F)ccc(F)c5OCCOc6ccnc(C(C)C)c36    		 (5aSa,17aRa)- 20-Chloro-2-[(2S,5R)-2,5-dimethyl-4-(prop-2-enoyl)piperazin-1-yl]-14,17-difluoro-6-(propan-2-yl)-11,12-dihydro-4H-1,18-(ethanediylidene)pyrido[4,3-e]pyrimido[1,6-g][1,4,7,9]benzodioxadiazacyclododecin-4-one;
    HYDROXYETHYLAMINE BACE INHIBITOR
    13380
    A1H5V    		 6 C29 H34 Cl F N4 O5 InChI=1S/C29H34ClFN4O5/c1
    -5-40-24-14-21(31)20(30)1
    3-19(24)27(37)32-17-29(2,
    3)15-25(36)33-26-23(16-39
    -4)34-12-8-10-18-9-6-7-11
    -22(18)35(34)28(26)38/h6-
    7,9,11,13-14H,5,8,10,12,1
    5-17H2,1-4H3,(H,32,37)(H,
    33,36);
    VYCOZEBCSAQCES-UHFFFAOYSA-N    		 CCOc1cc(F)c(Cl)cc1C(=O)NCC(C)(C)CC(=O)NC
    2=C(COC)N3CCCc4ccccc4N3C2=O; CCOc1cc(c(c
    c1C(=O)NCC(C)(C)CC(=O)NC2=C(N3CCCc4ccccc
    4N3C2=O)COC)Cl)F    		 5-chloranyl-2-ethoxy-4-fluoranyl-~{N}-[4-[[3-(methoxymethyl)-1-oxidanylidene-6,7-dihydro-5~{H}-pyrazolo[1,2-a][1,2]benzodiazepin-2-yl]amino]-2,2-dimethyl-4-oxidanylidene-butyl]benzamide
    13381
    A1H5W    		 0 C3 H7 N4 O2 InChI=1S/C3H6N4O2/c4-2(3(
    8)9)1-6-7-5/h2,5H,1,4H2/p
    +1/t2-/m0/s1;
    FQEASCHWQKEETD-REOHCLBHSA-O    		 C([C@@H](C(=O)O)N)N=[N+]=N; N[C@@H](CN=[
    N+]=N)C(O)=O; C(C(C(=O)O)N)N=[N+]=N; N[C
    H](CN=[N+]=N)C(O)=O    		 3-azido-L-alanine
    13382
    A1H5X    		 1 C17 H24 N4 O6 InChI=1S/C17H24N4O6/c18-6
    -11(23)9-26-17-14(16(25)1
    5(24)13(8-22)27-17)21-7-1
    2(19-20-21)10-4-2-1-3-5-1
    0/h1-5,7,11,13-17,22-25H,
    6,8-9,18H2/t11-,13+,14-,1
    5+,16+,17-/m0/s1;
    KSCFACOHPRFOGC-RLKGDUNQSA-N    		 c1ccc(cc1)c2cn(nn2)C3C(C(C(OC3OCC(CN)O)C
    O)O)O; NC[CH](O)CO[CH]1O[CH](CO)[CH](O)[
    CH](O)[CH]1n2cc(nn2)c3ccccc3; NC[C@H](O)
    CO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H
    ]1n2cc(nn2)c3ccccc3; c1ccc(cc1)c2cn(nn2)
    [C@H]3[C@H]([C@@H]([C@H](O[C@@H]3OC[C@H]
    (CN)O)CO)O)O    		 (2~{R},3~{S},4~{R},5~{S},6~{S})-6-[(2~{S})-3-azanyl-2-oxidanyl-propoxy]-2-(hydroxymethyl)-5-(4-phenyl-1,2,3-triazol-1-yl)oxane-3,4-diol
    13383
    A1H5Y    		 6 C17 H23 N3 O7 InChI=1S/C17H23N3O7/c21-7
    -11(23)9-26-17-14(16(25)1
    5(24)13(8-22)27-17)20-6-1
    2(18-19-20)10-4-2-1-3-5-1
    0/h1-6,11,13-17,21-25H,7-
    9H2/t11-,13+,14-,15+,16+,
    17-/m0/s1;
    GSGMTGQMFKHBQW-RLKGDUNQSA-N    		 OC[C@H](O)CO[C@H]1O[C@H](CO)[C@@H](O)[C@
    H](O)[C@@H]1n2cc(nn2)c3ccccc3; c1ccc(cc1
    )c2cn(nn2)[C@H]3[C@H]([C@@H]([C@H](O[C@@
    H]3OC[C@H](CO)O)CO)O)O; OC[CH](O)CO[CH]1
    O[CH](CO)[CH](O)[CH](O)[CH]1n2cc(nn2)c3c
    cccc3; c1ccc(cc1)c2cn(nn2)C3C(C(C(OC3OCC
    (CO)O)CO)O)O    		 (2~{R},3~{S},4~{R},5~{S},6~{S})-6-[(2~{S})-2,3-bis(oxidanyl)propoxy]-2-(hydroxymethyl)-5-(4-phenyl-1,2,3-triazol-1-yl)oxane-3,4-diol
    13384
    A1H5Z    		 1 C20 H28 N4 O5 InChI=1S/C20H28N4O5/c25-1
    1-16-18(26)19(27)17(20(29
    -16)28-12-13-5-4-8-21-9-1
    3)24-10-15(22-23-24)14-6-
    2-1-3-7-14/h1-3,6-7,10,13
    ,16-21,25-27H,4-5,8-9,11-
    12H2/t13-,16+,17-,18+,19+
    ,20-/m0/s1;
    BVKZSDJZCOLQAY-USRVPUAWSA-N    		 c1ccc(cc1)c2cn(nn2)C3C(C(C(OC3OCC4CCCNC4
    )CO)O)O; OC[C@H]1O[C@H](OC[C@H]2CCCNC2)[
    C@H]([C@@H](O)[C@@H]1O)n3cc(nn3)c4ccccc4
    ; c1ccc(cc1)c2cn(nn2)[C@H]3[C@H]([C@@H](
    [C@H](O[C@@H]3OC[C@H]4CCCNC4)CO)O)O; OC[
    CH]1O[CH](OC[CH]2CCCNC2)[CH]([CH](O)[CH]
    1O)n3cc(nn3)c4ccccc4    		 (2~{R},3~{S},4~{R},5~{S},6~{S})-2-(hydroxymethyl)-5-(4-phenyl-1,2,3-triazol-1-yl)-6-[[(3~{S})-piperidin-3-yl]methoxy]oxane-3,4-diol
    13385
    A1H63    		 2 C22 H26 N6 O2 InChI=1S/C22H26N6O2/c1-3-
    16-11-19-20(26-21(16)29)1
    0-15(12-24-19)14-27-6-8-2
    8(9-7-27)17-4-5-18(25-13-
    17)22(30)23-2/h4-5,10-13H
    ,3,6-9,14H2,1-2H3,(H,23,3
    0)(H,26,29);
    WQAVGRAETZEADU-UHFFFAOYSA-N    		 CCC1=Cc2c(cc(cn2)CN3CCN(CC3)c4ccc(nc4)C(
    =O)NC)NC1=O; CCC1=Cc2ncc(CN3CCN(CC3)c4cc
    c(nc4)C(=O)NC)cc2NC1=O    		 5-[4-[(7-ethyl-6-oxidanylidene-5~{H}-1,5-naphthyridin-3-yl)methyl]piperazin-1-yl]-~{N}-methyl-pyridine-2-carboxamide
    13386
    A1H64    		 2 C21 H22 F2 N6 O2 InChI=1S/C21H22F2N6O2/c1-
    12-20(30)27-18-14(25-12)4
    -3-13(17(18)22)11-28-7-9-
    29(10-8-28)16-6-5-15(21(3
    1)24-2)26-19(16)23/h3-6H,
    7-11H2,1-2H3,(H,24,31)(H,
    27,30);
    WXRCLFFPZXJCLS-UHFFFAOYSA-N    		 CNC(=O)c1ccc(N2CCN(CC2)Cc3ccc4N=C(C)C(=O
    )Nc4c3F)c(F)n1; CC1=Nc2ccc(c(c2NC1=O)F)C
    N3CCN(CC3)c4ccc(nc4F)C(=O)NC    		 6-fluoranyl-5-[4-[(5-fluoranyl-2-methyl-3-oxidanylidene-4~{H}-quinoxalin-6-yl)methyl]piperazin-1-yl]-~{N}-methyl-pyridine-2-carboxamide
    13387
    A1H65    		 0 C18 H28 O2 InChI=1S/C18H28O2/c1-4-5-
    6-7-8-9-10-11-12-16-13-17
    (19)14(2)15(3)18(16)20/h1
    3H,4-12H2,1-3H3;
    APNQQQRDLMWNLM-UHFFFAOYSA-N    		 CCCCCCCCCCC1=CC(=O)C(=C(C)C1=O)C; CCCCCC
    CCCCC1=CC(=O)C(=C(C1=O)C)C    		 Decylplastoquinone;
    5-decyl-2,3-dimethyl-cyclohexa-2,5-diene-1,4-dione
    13388
    A1H66    		 1 C25 H38 O3 InChI=1S/C25H38O3/c1-6-7-
    8-9-12-24(2,3)18-14-21(27
    )23-19-13-17(16-26)10-11-
    20(19)25(4,5)28-22(23)15-
    18/h10,14-15,19-20,26-27H
    ,6-9,11-13,16H2,1-5H3/t19
    -,20-/m1/s1;
    SSQJFGMEZBFMNV-WOJBJXKFSA-N    		 CCCCCCC(C)(C)c1cc(O)c2[C@@H]3CC(=CC[C@H]
    3C(C)(C)Oc2c1)CO; CCCCCCC(C)(C)c1cc(c2c(
    c1)OC(C3C2CC(=CC3)CO)(C)C)O; CCCCCCC(C)(
    C)c1cc(c2c(c1)OC([C@H]3[C@H]2CC(=CC3)CO)
    (C)C)O; CCCCCCC(C)(C)c1cc(O)c2[CH]3CC(=C
    C[CH]3C(C)(C)Oc2c1)CO    		 (6aR,10aR)-9-(hydroxymethyl)-6,6-dimethyl-3-(2-methyloctan-2-yl)-6a,7,10,10a-tetrahydrobenzo[c]chromen-1-ol;
    D9-THC analog;
    HU-210
    13389
    A1H67    		 2 C15 H16 Cl N3 O3 S2 InChI=1S/C15H16ClN3O3S2/c
    1-10-14(20)18(2)7-8-19(10
    )15-13(17-9-23-15)24(21,2
    2)12-6-4-3-5-11(12)16/h3-
    6,9-10H,7-8H2,1-2H3/t10-/
    m1/s1;
    ZEBFBVIHQROWLN-SNVBAGLBSA-N    		 C[C@@H]1C(=O)N(CCN1c2c(ncs2)S(=O)(=O)c3c
    cccc3Cl)C; C[C@H]1N(CCN(C)C1=O)c2scnc2[S
    ](=O)(=O)c3ccccc3Cl; CC1C(=O)N(CCN1c2c(n
    cs2)S(=O)(=O)c3ccccc3Cl)C; C[CH]1N(CCN(C
    )C1=O)c2scnc2[S](=O)(=O)c3ccccc3Cl    		 (3R)-4-[4-(2-chlorophenyl)sulfonyl-1,3-thiazol-5-yl]-1,3-dimethyl-piperazin-2-one
    13390
    A1H68    		 2 C28 H39 N3 O6 InChI=1S/C28H39N3O6/c1-30
    -17-19(16-29-30)18-37-28(
    33)22-12-8-9-13-31(22)27(
    32)25(20-10-6-5-7-11-20)2
    1-14-23(34-2)26(36-4)24(1
    5-21)35-3/h14-17,20,22,25
    H,5-13,18H2,1-4H3/t22-,25
    -/m0/s1;
    AJBBOEPXPCJPNB-DHLKQENFSA-N    		 Cn1cc(cn1)COC(=O)C2CCCCN2C(=O)C(c3cc(c(c
    (c3)OC)OC)OC)C4CCCCC4; COc1cc(cc(OC)c1OC
    )[CH](C2CCCCC2)C(=O)N3CCCC[CH]3C(=O)OCc4
    cnn(C)c4; Cn1cc(cn1)COC(=O)[C@@H]2CCCCN2
    C(=O)[C@H](c3cc(c(c(c3)OC)OC)OC)C4CCCCC4
    ; COc1cc(cc(OC)c1OC)[C@H](C2CCCCC2)C(=O)
    N3CCCC[C@H]3C(=O)OCc4cnn(C)c4    		 (1-methylpyrazol-4-yl)methyl (2S)-1-[(2S)-2-cyclohexyl-2-(3,4,5-trimethoxyphenyl)ethanoyl]piperidine-2-carboxylate
    13391
    A1H69    		 2 C21 H35 N O4 S InChI=1S/C21H35NO4S/c1-13
    (23)17-6-7-18-16-5-4-14-1
    2-15(26-27(22,24)25)8-10-
    20(14,2)19(16)9-11-21(17,
    18)3/h14-19H,4-12H2,1-3H3
    ,(H2,22,24,25)/t14-,15-,1
    6+,17-,18+,19+,20+,21-/m1
    /s1;
    TULYOJHBEVGAOD-YZRLXODZSA-N    		 CC(=O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H
    ]2CC[C@H]4[C@@]3(CC[C@H](C4)OS(=O)(=O)N)
    C)C; CC(=O)[CH]1CC[CH]2[CH]3CC[CH]4C[CH]
    (CC[C]4(C)[CH]3CC[C]12C)O[S](N)(=O)=O; C
    C(=O)C1CCC2C1(CCC3C2CCC4C3(CCC(C4)OS(=O)
    (=O)N)C)C; CC(=O)[C@H]1CC[C@H]2[C@@H]3CC
    [C@@H]4C[C@@H](CC[C@]4(C)[C@H]3CC[C@]12C
    )O[S](N)(=O)=O    		 [(3~{R},5~{R},8~{R},9~{S},10~{S},13~{S},14~{S},17~{S})-17-ethanoyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1~{H}-cyclopenta[a]phenanthren-3-yl] sulfamate
    13392
    A1H6D    		 2 C26 H26 Cl N3 O2 S InChI=1S/C26H26ClN3O2S/c2
    7-25-17-20(11-12-23(25)21
    -7-2-1-3-8-21)18-28-14-4-
    5-15-30-33(31,32)26-10-6-
    9-22-19-29-16-13-24(22)26
    /h1-3,6-13,16-17,19,28,30
    H,4-5,14-15,18H2;
    DYSFDQWRJKODKB-UHFFFAOYSA-N    		 c1ccc(cc1)c2ccc(cc2Cl)CNCCCCNS(=O)(=O)c3
    cccc4c3ccnc4; Clc1cc(CNCCCCN[S](=O)(=O)c
    2cccc3cnccc23)ccc1c4ccccc4    		 ~{N}-[4-[(3-chloranyl-4-phenyl-phenyl)methylamino]butyl]isoquinoline-5-sulfonamide
    13393
    A1H6E    		 2 C28 H27 Cl2 N3 O2 S2 InChI=1S/C28H27Cl2N3O2S2/
    c29-24-14-19(6-8-23(24)20
    -4-2-1-3-5-20)18-31-21-16
    -28(17-21)10-12-33(13-11-
    28)37(34,35)22-7-9-25-26(
    15-22)36-27(30)32-25/h1-9
    ,14-15,21,31H,10-13,16-18
    H2;
    VURJSCMKSUQVTA-UHFFFAOYSA-N    		 Clc1sc2cc(ccc2n1)[S](=O)(=O)N3CCC4(CC3)C
    C(C4)NCc5ccc(c(Cl)c5)c6ccccc6; c1ccc(cc1
    )c2ccc(cc2Cl)CNC3CC4(C3)CCN(CC4)S(=O)(=O
    )c5ccc6c(c5)sc(n6)Cl    		 7-[(2-chloranyl-1,3-benzothiazol-6-yl)sulfonyl]-~{N}-[(3-chloranyl-4-phenyl-phenyl)methyl]-7-azaspiro[3.5]nonan-2-amine;
    GW2331
    13394
    A1H6F    		 1 C30 H32 Cl N3 O2 S InChI=1S/C30H32ClN3O2S/c1
    -22-18-26-8-5-9-29(30(26)
    33-20-22)37(35,36)34-16-1
    3-23(14-17-34)12-15-32-21
    -24-10-11-27(28(31)19-24)
    25-6-3-2-4-7-25/h2-11,18-
    20,23,32H,12-17,21H2,1H3;
    LNWTVKFMHFSNBQ-UHFFFAOYSA-N    		 Cc1cc2cccc(c2nc1)S(=O)(=O)N3CCC(CC3)CCNC
    c4ccc(c(c4)Cl)c5ccccc5; Cc1cnc2c(cccc2[S
    ](=O)(=O)N3CCC(CCNCc4ccc(c(Cl)c4)c5ccccc
    5)CC3)c1    		 ~{N}-[(3-chloranyl-4-phenyl-phenyl)methyl]-2-[1-(3-methylquinolin-8-yl)sulfonylpiperidin-4-yl]ethanamine;
    SCH66336
    13395
    A1H6G    		 2 C29 H30 Cl N3 O2 S2 InChI=1S/C29H30ClN3O2S2/c
    1-20-32-27-10-8-24(16-28(
    27)36-20)37(34,35)33-13-1
    1-29(12-14-33)17-23(18-29
    )31-19-21-7-9-25(26(30)15
    -21)22-5-3-2-4-6-22/h2-10
    ,15-16,23,31H,11-14,17-19
    H2,1H3;
    KGQFEPCEZKSRQT-UHFFFAOYSA-N    		 Cc1sc2cc(ccc2n1)[S](=O)(=O)N3CCC4(CC3)CC
    (C4)NCc5ccc(c(Cl)c5)c6ccccc6; Cc1nc2ccc(
    cc2s1)S(=O)(=O)N3CCC4(CC3)CC(C4)NCc5ccc(
    c(c5)Cl)c6ccccc6    		 ~{N}-[(3-chloranyl-4-phenyl-phenyl)methyl]-7-[(2-methyl-1,3-benzothiazol-6-yl)sulfonyl]-7-azaspiro[3.5]nonan-2-amine
    13396
    A1H6H    		 2 C30 H33 Cl N4 O3 S InChI=1S/C30H33ClN4O3S/c1
    -33-27-11-9-24(17-28(27)3
    4(2)29(33)36)39(37,38)35-
    14-12-30(13-15-35)18-23(1
    9-30)32-20-21-8-10-25(26(
    31)16-21)22-6-4-3-5-7-22/
    h3-11,16-17,23,32H,12-15,
    18-20H2,1-2H3;
    VXLVVZOFGXUTDP-UHFFFAOYSA-N    		 CN1C(=O)N(C)c2cc(ccc12)[S](=O)(=O)N3CCC4
    (CC3)CC(C4)NCc5ccc(c(Cl)c5)c6ccccc6; CN1
    c2ccc(cc2N(C1=O)C)S(=O)(=O)N3CCC4(CC3)CC
    (C4)NCc5ccc(c(c5)Cl)c6ccccc6    		 5-[[2-[(3-chloranyl-4-phenyl-phenyl)methylamino]-7-azaspiro[3.5]nonan-7-yl]sulfonyl]-1,3-dimethyl-benzimidazol-2-one
    13397
    A1H6I    		 2 C28 H30 Cl N3 O2 S2 InChI=1S/C28H30ClN3O2S2/c
    1-20-31-27-10-8-24(18-28(
    27)35-20)36(33,34)32-15-1
    2-21(13-16-32)11-14-30-19
    -22-7-9-25(26(29)17-22)23
    -5-3-2-4-6-23/h2-10,17-18
    ,21,30H,11-16,19H2,1H3;
    RRAQQFDWFGIGMQ-UHFFFAOYSA-N    		 Cc1nc2ccc(cc2s1)S(=O)(=O)N3CCC(CC3)CCNCc
    4ccc(c(c4)Cl)c5ccccc5; Cc1sc2cc(ccc2n1)[
    S](=O)(=O)N3CCC(CCNCc4ccc(c(Cl)c4)c5cccc
    c5)CC3    		 ~{N}-[(3-chloranyl-4-phenyl-phenyl)methyl]-2-[1-[(2-methyl-1,3-benzothiazol-6-yl)sulfonyl]piperidin-4-yl]ethanamine
    13398
    A1H6J    		 2 C28 H30 Cl N3 O4 S2 InChI=1S/C28H30ClN3O4S2/c
    1-36-28(33)19-32(38(34,35
    )23-11-13-26-27(17-23)37-
    20-31-26)15-7-3-6-14-30-1
    8-21-10-12-24(25(29)16-21
    )22-8-4-2-5-9-22/h2,4-5,8
    -13,16-17,20,30H,3,6-7,14
    -15,18-19H2,1H3;
    HLMKERMBMTYMMV-UHFFFAOYSA-N    		 COC(=O)CN(CCCCCNCc1ccc(c(c1)Cl)c2ccccc2)
    S(=O)(=O)c3ccc4c(c3)scn4; COC(=O)CN(CCCC
    CNCc1ccc(c(Cl)c1)c2ccccc2)[S](=O)(=O)c3c
    cc4ncsc4c3    		 methyl 2-[1,3-benzothiazol-6-ylsulfonyl-[5-[(3-chloranyl-4-phenyl-phenyl)methylamino]pentyl]amino]ethanoate;
    Antibiotic 1233A, Bound Form
    13399
    A1H6K    		 2 C14 H10 Cl N3 O2 InChI=1S/C14H10ClN3O2/c15
    -10-3-1-9(2-4-10)12-5-6-1
    3-16-11(7-14(19)20)8-18(1
    3)17-12/h1-6,8H,7H2,(H,19
    ,20);
    CYEABSUHPBMHRO-UHFFFAOYSA-N    		 OC(=O)Cc1cn2nc(ccc2n1)c3ccc(Cl)cc3; c1cc
    (ccc1c2ccc3nc(cn3n2)CC(=O)O)Cl    		 2-[6-(4-chlorophenyl)imidazo[1,2-b]pyridazin-2-yl]ethanoic acid
    13400
    A1H6L    		 4 C23 H19 N3 O InChI=1S/C23H19N3O/c27-22
    -15-18-14-17(20-8-11-24-2
    3-21(20)9-12-25-23)7-6-16
    (18)10-13-26(22)19-4-2-1-
    3-5-19/h1-9,11-12,14H,10,
    13,15H2,(H,24,25);
    ZOBOJXLVNHCFCC-UHFFFAOYSA-N    		 c1ccc(cc1)N2CCc3ccc(cc3CC2=O)c4ccnc5c4cc
    [nH]5; O=C1Cc2cc(ccc2CCN1c3ccccc3)c4ccnc
    5[nH]ccc45    		 8-(azaindolyl)-benzoazepinone;
    3-phenyl-7-(1~{H}-pyrrolo[2,3-b]pyridin-4-yl)-2,5-dihydro-1~{H}-3-benzazepin-4-one
    Reference:
  • Chengxin Zhang, Xi Zhang, Peter L Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023).
  • Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).

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