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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 show 2D diagrams for ligand structures]
    # ID Count Chemical
    formula     		InChI;
    InChIKey     		SMILES Ligand
    Name
    13801 A1L3V 2 C27 H31 N O9 InChI=1S/C27H31NO9/c1-4-2
    7(34)9-13-19(16(10-27)37-
    17-8-14(28)22(29)11(2)36-
    17)26(33)21-20(24(13)31)2
    3(30)12-6-5-7-15(35-3)18(
    12)25(21)32/h5-7,11,14,16
    -17,22,29,31,33-34H,4,8-1
    0,28H2,1-3H3/t11-,14-,16-
    ,17-,22+,27-/m0/s1;
    XAMIMZAWZUSOPA-JIGXQNLBSA-N    		 CCC1(Cc2c(c(c3c(c2O)C(=O)c4cccc(c4C3=O)O
    C)O)C(C1)OC5CC(C(C(O5)C)O)N)O; CC[C@@]1(
    O)C[C@H](O[C@H]2C[C@H](N)[C@H](O)[C@H](C
    )O2)c3c(O)c4C(=O)c5c(OC)cccc5C(=O)c4c(O)
    c3C1; CC[C@@]1(Cc2c(c(c3c(c2O)C(=O)c4ccc
    c(c4C3=O)OC)O)[C@H](C1)O[C@H]5C[C@@H]([C
    @@H]([C@@H](O5)C)O)N)O; CC[C]1(O)C[CH](O
    [CH]2C[CH](N)[CH](O)[CH](C)O2)c3c(O)c4C(
    =O)c5c(OC)cccc5C(=O)c4c(O)c3C1    		 (7~{S},9~{S})-7-[(2~{R},4~{S},5~{S},6~{S})-4-azanyl-6-methyl-5-oxidanyl-oxan-2-yl]oxy-9-ethyl-4-methoxy-6,9,11-tris(oxidanyl)-8,10-dihydro-7~{H}-tetracene-5,12-dione
    13802 A1L3Y 0 C22 H32 N6 O7 InChI=1S/C22H32N6O7/c23-4
    -7-31-10-12-33-13-11-32-9
    -6-25-19(29)15-28-14-18-2
    1(27-22(28)30)26-20-16(34
    -8-5-24)2-1-3-17(20)35-18
    /h1-3,14H,4-13,15,23-24H2
    ,(H,25,29)(H,26,27,30);
    IOPVLKFMUHLRKC-UHFFFAOYSA-N    		 c1cc2c(c(c1)OCCN)NC3=NC(=O)N(C=C3O2)CC(=
    O)NCCOCCOCCOCCN; NCCOCCOCCOCCNC(=O)CN1C=
    C2Oc3cccc(OCCN)c3NC2=NC1=O    		 ~{N}-[2-[2-[2-(2-azanylethoxy)ethoxy]ethoxy]ethyl]-2-[9-(2-azanylethoxy)-2-oxidanylidene-10~{H}-pyrimido[5,4-b][1,4]benzoxazin-3-yl]ethanamide
    13803 A1L3Z 2 C6 H13 N O4 InChI=1S/C6H13NO4/c8-2-4(
    10)5-6(11)3(9)1-7-5/h3-11
    H,1-2H2/t3-,4+,5-,6+/m0/s
    1;
    RVNSAAIWCWTCTJ-BGPJRJDNSA-N    		 C1[C@@H]([C@H]([C@@H](N1)[C@@H](CO)O)O)O
    ; OC[C@@H](O)[C@@H]1NC[C@H](O)[C@H]1O; O
    C[CH](O)[CH]1NC[CH](O)[CH]1O; C1C(C(C(N1
    )C(CO)O)O)O    		 (2~{S},3~{S},4~{S})-2-[(1~{S})-1,2-bis(oxidanyl)ethyl]pyrrolidine-3,4-diol
    13804 A1L42 1 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-AMAPPZPBSA-N    		 CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](CO[P](O)(
    =O)OC[C@H](O)CO)OC(=O)CCCCCCCCCCCCCCC; C
    CCCCCCCCCCCCCCCCC(=O)OC[C@@H](COP(=O)(O)
    OC[C@@H](CO)O)OC(=O)CCCCCCCCCCCCCCC; CCC
    CCCCCCCCCCCCCCC(=O)OC[CH](CO[P](O)(=O)OC
    [CH](O)CO)OC(=O)CCCCCCCCCCCCCCC; CCCCCCC
    CCCCCCCCCCC(=O)OCC(COP(=O)(O)OCC(CO)O)OC
    (=O)CCCCCCCCCCCCCCC    		 (1S)-2-{[{[(2R)-2,3-DIHYDROXYPROPYL]OXY}(HYDROXY)PHOSPHORYL]OXY}-1-[(PALMITOYLOXY)METHYL]ETHYL STEARATE;
    [(2~{S})-3-[[(2~{R})-2,3-bis(oxidanyl)propoxy]-oxidanyl-phosphoryl]oxy-2-hexadecanoyloxy-propyl] (~{E})-octadec-9-enoate
    13805 A1L4B 0 C5 H8 N2 O4 InChI=1S/C5H8N2O4/c6-3(5(
    9)10)1-2-4(8)7-11/h3H,1-2
    ,6H2,(H,9,10)/t3-/m0/s1;
    ITZUSDQPEVIPDK-VKHMYHEASA-N    		 N[C@@H](CCC(=O)N=O)C(O)=O; N[CH](CCC(=O)
    N=O)C(O)=O; C(CC(=O)N=O)C(C(=O)O)N; C(CC
    (=O)N=O)[C@@H](C(=O)O)N    		 (2S)-2-azanyl-5-nitroso-5-oxidanylidene-pentanoic acid
    13806 A1L61 0 C24 H24 O6 InChI=1S/C24H24O6/c1-12(2
    )6-7-14-19-17(10-15(25)23
    (14)28-5)29-18-11-16-13(8
    -9-24(3,4)30-16)21(26)20(
    18)22(19)27/h6,8-11,25-26
    H,7H2,1-5H3;
    HQWHKELJHUFLGD-UHFFFAOYSA-N    		 COc1c(O)cc2Oc3cc4OC(C)(C)C=Cc4c(O)c3C(=O
    )c2c1CC=C(C)C; CC(=CCc1c2c(cc(c1OC)O)Oc3
    cc4c(c(c3C2=O)O)C=CC(O4)(C)C)C    		 8-methoxy-2,2-dimethyl-7-(3-methylbut-2-enyl)-5,9-bis(oxidanyl)pyrano[3,2-b]xanthen-6-one
    13807 A1L6N 0 C25 H26 N4 O4 InChI=1S/C25H26N4O4/c30-1
    5-19(13-18-10-11-26-23(18
    )31)27-24(32)21(12-16-6-2
    -1-3-7-16)29-25(33)22-14-
    17-8-4-5-9-20(17)28-22/h1
    -9,14-15,18-19,21,28H,10-
    13H2,(H,26,31)(H,27,32)(H
    ,29,33)/t18-,19-,21-/m0/s
    1;
    BRFDPJYHCJVJEP-ZJOUEHCJSA-N    		 O=C[CH](C[CH]1CCNC1=O)NC(=O)[CH](Cc2cccc
    c2)NC(=O)c3[nH]c4ccccc4c3; O=C[C@H](C[C@
    @H]1CCNC1=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)
    c3[nH]c4ccccc4c3; c1ccc(cc1)C[C@@H](C(=O
    )N[C@@H](C[C@@H]2CCNC2=O)C=O)NC(=O)c3cc4
    ccccc4[nH]3; c1ccc(cc1)CC(C(=O)NC(CC2CCN
    C2=O)C=O)NC(=O)c3cc4ccccc4[nH]3    		 ~{N}-[(2~{S})-1-oxidanylidene-1-[[(2~{S})-1-oxidanylidene-3-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]propan-2-yl]amino]-3-phenyl-propan-2-yl]-1~{H}-indole-2-carboxamide
    13808 A1LTQ 0 C21 H32 N8 O15 P2 InChI=1S/C21H32N8O15P2/c2
    2-8(20(33)34)2-1-3-28-19-
    15(43-21(28)24)13(31)10(4
    2-19)5-40-46(37,38)44-45(
    35,36)39-4-9-12(30)14(32)
    18(41-9)29-7-27-11-16(23)
    25-6-26-17(11)29/h6-10,12
    -15,18-19,24,30-32H,1-5,2
    2H2,(H,33,34)(H,35,36)(H,
    37,38)(H2,23,25,26)/b24-2
    1+/t8-,9+,10+,12+,13+,14+
    ,15+,18+,19-/m0/s1;
    FAXYOCQOJNLOLJ-QFBBLTADSA-N    		 N[CH](CCCN1[CH]2O[CH](CO[P](O)(=O)O[P](O
    )(=O)OC[CH]3O[CH]([CH](O)[CH]3O)n4cnc5c(
    N)ncnc45)[CH](O)[CH]2OC1=N)C(O)=O; N[C@@
    H](CCCN1[C@H]2O[C@H](CO[P](O)(=O)O[P](O)
    (=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3O)n4cn
    c5c(N)ncnc45)[C@@H](O)[C@H]2OC1=N)C(O)=O
    ; c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O
    )OP(=O)(O)OCC4C(C5C(O4)N(C(=N)O5)CCCC(C(
    =O)O)N)O)O)O)N; [H]/N=C/1\N(C2C(O1)C(C(O
    2)COP(=O)(O)OP(=O)(O)OCC3C(C(C(O3)n4cnc5
    c4ncnc5N)O)O)O)CCCC(C(=O)O)N    		 ADP-RIBOXANATED ARGININE;
    5-[5-[[[[5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxymethyl]-2-azanylidene-6-oxidanyl-3~{a},5,6,6~{a}-tetrahydrofuro[2,3-d][1,3]oxazol-3-yl]-2-azanyl-pentanoic acid
    13809 A1LU1 1 C20 H30 O2 InChI=1S/C20H30O2/c1-12-1
    0-14(21)11-13-4-5-15-16-6
    -7-18(22)19(16,2)9-8-17(1
    5)20(12,13)3/h10,13,15-18
    ,22H,4-9,11H2,1-3H3/t13-,
    15-,16-,17-,18-,19-,20-/m
    0/s1;
    ANJQEDFWRSLVBR-VHUDCFPWSA-N    		 CC1=CC(=O)C[CH]2CC[CH]3[CH]4CC[CH](O)[C]
    4(C)CC[CH]3[C]12C; CC1=CC(=O)CC2C1(C3CCC
    4(C(C3CC2)CCC4O)C)C; CC1=CC(=O)C[C@H]2[C
    @]1([C@H]3CC[C@]4([C@H]([C@@H]3CC2)CC[C@
    @H]4O)C)C; CC1=CC(=O)C[C@@H]2CC[C@H]3[C@
    @H]4CC[C@H](O)[C@@]4(C)CC[C@@H]3[C@@]12C    		 (5S,8R,9S,10S,13S,14S,17S)-17-hydroxy-1,10,13-trimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
    13810 A1LU2 3 C15 H17 N O3 InChI=1S/C15H17NO3/c17-13
    -4-1-11(2-5-13)7-8-16-10-
    12-3-6-14(18)15(19)9-12/h
    1-6,9,16-19H,7-8,10H2;
    YJYUDTAJVLORNV-UHFFFAOYSA-N    		 Oc1ccc(CCNCc2ccc(O)c(O)c2)cc1; c1cc(ccc1
    CCNCc2ccc(c(c2)O)O)O    		 Norbelladine
    13811 A1LU4 4 C27 H40 N8 O7 InChI=1S/C27H40N8O7/c1-15
    (2)22-25(41)33-17(10-7-11
    -30-27(28)29)23(39)31-14-
    20(36)32-18(13-21(37)38)2
    4(40)34-19(26(42)35(22)3)
    12-16-8-5-4-6-9-16/h4-6,8
    -9,15,17-19,22H,7,10-14H2
    ,1-3H3,(H,31,39)(H,32,36)
    (H,33,41)(H,34,40)(H,37,3
    8)(H4,28,29,30)/t17-,18+,
    19+,22-/m0/s1;
    AMLYAMJWYAIXIA-JYLXEMOASA-N    		 CC(C)[CH]1N(C)C(=O)[CH](Cc2ccccc2)NC(=O)
    [CH](CC(O)=O)NC(=O)CNC(=O)[CH](CCCNC(N)=
    N)NC1=O; [H]/N=C(/N)\NCCC[C@H]1C(=O)NCC(
    =O)N[C@@H](C(=O)N[C@@H](C(=O)N([C@H](C(=
    O)N1)C(C)C)C)Cc2ccccc2)CC(=O)O; CC(C)C1C
    (=O)NC(C(=O)NCC(=O)NC(C(=O)NC(C(=O)N1C)C
    c2ccccc2)CC(=O)O)CCCNC(=N)N; CC(C)[C@@H]
    1N(C)C(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H](
    CC(O)=O)NC(=O)CNC(=O)[C@H](CCCNC(N)=N)NC
    1=O    		 2-[(2~{R},5~{R},8~{S},11~{S})-11-(3-carbamimidamidopropyl)-7-methyl-3,6,9,12,15-pentakis(oxidanylidene)-5-(phenylmethyl)-8-propan-2-yl-1,4,7,10,13-pentazacyclopentadec-2-yl]ethanoic acid
    13812 A1LU6 1 C19 H15 Cl N4 O InChI=1S/C19H15ClN4O/c20-
    15-3-1-2-12(8-15)10-24-11
    -14(5-7-18(24)25)13-4-6-1
    6-17(9-13)22-23-19(16)21/
    h1-9,11H,10H2,(H3,21,22,2
    3);
    YQVUADHJKWJHAF-UHFFFAOYSA-N    		 Nc1n[nH]c2cc(ccc12)C3=CN(Cc4cccc(Cl)c4)C
    (=O)C=C3; c1cc(cc(c1)Cl)CN2C=C(C=CC2=O)c
    3ccc4c(c3)[nH]nc4N    		 5-(3-azanyl-1~{H}-indazol-6-yl)-1-[(3-chlorophenyl)methyl]pyridin-2-one
    13813 A1LU7 4 C27 H41 N9 O7 InChI=1S/C27H41N9O7/c28-1
    1-5-4-9-18-24(41)34-17(10
    -6-12-31-27(29)30)23(40)3
    2-15-21(37)33-20(14-22(38
    )39)26(43)36-19(25(42)35-
    18)13-16-7-2-1-3-8-16/h1-
    3,7-8,17-20H,4-6,9-15,28H
    2,(H,32,40)(H,33,37)(H,34
    ,41)(H,35,42)(H,36,43)(H,
    38,39)(H4,29,30,31)/t17-,
    18-,19+,20+/m0/s1;
    NVHPXYIRNJFKTE-VNTMZGSJSA-N    		 NCCCC[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O
    )[C@@H](CC(O)=O)NC(=O)CNC(=O)[C@H](CCCNC
    (N)=N)NC1=O; c1ccc(cc1)CC2C(=O)NC(C(=O)N
    C(C(=O)NCC(=O)NC(C(=O)N2)CC(=O)O)CCCNC(=
    N)N)CCCCN; [H]/N=C(/N)\NCCC[C@H]1C(=O)NC
    C(=O)N[C@@H](C(=O)N[C@@H](C(=O)N[C@H](C(
    =O)N1)CCCCN)Cc2ccccc2)CC(=O)O; NCCCC[CH]
    1NC(=O)[CH](Cc2ccccc2)NC(=O)[CH](CC(O)=O
    )NC(=O)CNC(=O)[CH](CCCNC(N)=N)NC1=O    		 2-[(2~{R},5~{R},8~{S},11~{S})-8-(4-azanylbutyl)-11-(3-carbamimidamidopropyl)-3,6,9,12,15-pentakis(oxidanylidene)-5-(phenylmethyl)-1,4,7,10,13-pentazacyclopentadec-2-yl]ethanoic acid
    13814 A1LU8 10 C21 H18 F2 N2 O2 InChI=1S/C21H18F2N2O2/c22
    -19-11-15(12-20(23)21(19)
    26)18-13-24-6-5-17(18)14-
    1-3-16(4-2-14)25-7-9-27-1
    0-8-25/h1-6,11-13,26H,7-1
    0H2;
    YUYJEQHNWKQNBT-UHFFFAOYSA-N    		 Oc1c(F)cc(cc1F)c2cnccc2c3ccc(cc3)N4CCOCC
    4; c1cc(ccc1c2ccncc2c3cc(c(c(c3)F)O)F)N4
    CCOCC4    		 2,6-bis(fluoranyl)-4-[4-(4-morpholin-4-ylphenyl)pyridin-3-yl]phenol
    13815 A1LU9 12 C15 H14 N2 O4 InChI=1S/C15H14N2O4/c1-9(
    18)13-7-8-14(21-13)15(20)
    17-12-5-3-11(4-6-12)16-10
    (2)19/h3-8H,1-2H3,(H,16,1
    9)(H,17,20);
    VLEXAUHLNJBZLL-UHFFFAOYSA-N    		 CC(=O)Nc1ccc(NC(=O)c2oc(cc2)C(C)=O)cc1;
    CC(=O)c1ccc(o1)C(=O)Nc2ccc(cc2)NC(=O)C    		 N-(4-acetamidophenyl)-5-ethanoyl-furan-2-carboxamide
    13816 A1LUV 0 C6 H15 N2 O3 InChI=1S/C6H14N2O3/c7-3-4
    (9)1-2-5(8)6(10)11/h4-5,9
    H,1-3,7-8H2,(H,10,11)/p+1
    /t4-,5-/m0/s1;
    YSMODUONRAFBET-WHFBIAKZSA-O    		 N[CH](CC[CH](O)C[NH3+])C(O)=O; C(CC(C(=O
    )O)N)C(C[NH3+])O; N[C@@H](CC[C@H](O)C[NH
    3+])C(O)=O    		 (5S)-5-HYDROXY-LYSINE;
    [5-azanyl-2,6-bis(oxidanyl)-6-oxidanylidene-hexyl]azanium
    13817 A1LV1 4 C22 H16 Cl F3 N10 O2 InChI=1S/C22H16ClF3N10O2/
    c1-11-6-12(9-27)7-14(19(3
    7)28-2)17(11)30-20(38)16-
    8-13(10-35-33-21(31-34-35
    )22(24,25)26)32-36(16)18-
    15(23)4-3-5-29-18/h3-8H,1
    0H2,1-2H3,(H,28,37)(H,30,
    38);
    KNDVJPKNBVIKML-UHFFFAOYSA-N    		 CNC(=O)c1cc(cc(C)c1NC(=O)c2cc(Cn3nnc(n3)
    C(F)(F)F)nn2c4ncccc4Cl)C#N; Cc1cc(cc(c1N
    C(=O)c2cc(nn2c3c(cccn3)Cl)Cn4nc(nn4)C(F)
    (F)F)C(=O)NC)C#N    		 tetraniliprole;
    2-(3-chloropyridin-2-yl)-N-[4-cyano-2-methyl-6-(methylcarbamoyl)phenyl]-5-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazole-3-carboxamide
    13818 A1LV4 4 C27 H31 N7 O3 InChI=1S/C27H31N7O3/c1-16
    -18(11-33-14-23(35)24(15-
    33)37-3)12-34(31-16)25-8-
    9-28-27(30-25)29-19-6-7-2
    2-20(10-19)21(13-32(22)2)
    26(36)17-4-5-17/h6-10,12-
    13,17,23-24,35H,4-5,11,14
    -15H2,1-3H3,(H,28,29,30)/
    t23-,24-/m0/s1;
    CBNDBWHBUUWRCT-ZEQRLZLVSA-N    		 Cc1c(cn(n1)c2ccnc(n2)Nc3ccc4c(c3)c(cn4C)
    C(=O)C5CC5)CN6C[C@@H]([C@H](C6)OC)O; CO[
    C@H]1CN(C[C@@H]1O)Cc2cn(nc2C)c3ccnc(Nc4c
    cc5n(C)cc(C(=O)C6CC6)c5c4)n3; CO[CH]1CN(
    C[CH]1O)Cc2cn(nc2C)c3ccnc(Nc4ccc5n(C)cc(
    C(=O)C6CC6)c5c4)n3; Cc1c(cn(n1)c2ccnc(n2
    )Nc3ccc4c(c3)c(cn4C)C(=O)C5CC5)CN6CC(C(C
    6)OC)O    		 cyclopropyl-[5-[[4-[4-[[(3~{S},4~{S})-3-methoxy-4-oxidanyl-pyrrolidin-1-yl]methyl]-3-methyl-pyrazol-1-yl]pyrimidin-2-yl]amino]-1-methyl-indol-3-yl]methanone
    13819 A1LV5 2 C20 H26 Cl2 N10 InChI=1S/C20H26Cl2N10/c21
    -13-3-7-15(8-4-13)29-19(2
    5)31-17(23)27-11-1-2-12-2
    8-18(24)32-20(26)30-16-9-
    5-14(22)6-10-16/h3-10H,1-
    2,11-12H2,(H5,23,25,27,29
    ,31)(H5,24,26,28,30,32);
    LOQFOZRLPPGNQV-UHFFFAOYSA-N    		 c1cc(ccc1NC(=N)NC(=N)NCCCCNC(=N)NC(=N)Nc
    2ccc(cc2)Cl)Cl; [H]/N=C(\N/C(=N/[H])/Nc1
    ccc(cc1)Cl)/NCCCCN/C(=N/[H])/N/C(=N/[H])
    /Nc2ccc(cc2)Cl; Clc1ccc(NC(=N)NC(=N)NCCC
    CNC(=N)NC(=N)Nc2ccc(Cl)cc2)cc1    		 1-(4-chlorophenyl)-3-[~{N}-[4-[[~{N}-[~{N}-(4-chlorophenyl)carbamimidoyl]carbamimidoyl]amino]butyl]carbamimidoyl]guanidine
    13820 A1LV6 2 C26 H30 N8 O3 InChI=1S/C26H30N8O3/c1-15
    -17(10-33-13-21(35)22(14-
    33)37-3)11-34(31-15)23-6-
    7-27-26(30-23)29-18-8-19-
    20(24(36)16-4-5-16)12-32(
    2)25(19)28-9-18/h6-9,11-1
    2,16,21-22,35H,4-5,10,13-
    14H2,1-3H3,(H,27,29,30)/t
    21-,22+/m0/s1;
    XJLACMXDBBMNAD-FCHUYYIVSA-N    		 Cc1c(cn(n1)c2ccnc(n2)Nc3cc4c(cn(c4nc3)C)
    C(=O)C5CC5)CN6C[C@@H]([C@@H](C6)OC)O; Cc
    1c(cn(n1)c2ccnc(n2)Nc3cc4c(cn(c4nc3)C)C(
    =O)C5CC5)CN6CC(C(C6)OC)O; CO[CH]1CN(C[CH
    ]1O)Cc2cn(nc2C)c3ccnc(Nc4cnc5n(C)cc(C(=O
    )C6CC6)c5c4)n3; CO[C@@H]1CN(C[C@@H]1O)Cc
    2cn(nc2C)c3ccnc(Nc4cnc5n(C)cc(C(=O)C6CC6
    )c5c4)n3    		 cyclopropyl-[5-[[4-[4-[[(3~{R},4~{S})-3-methoxy-4-oxidanyl-pyrrolidin-1-yl]methyl]-3-methyl-pyrazol-1-yl]pyrimidin-2-yl]amino]-1-methyl-pyrrolo[2,3-b]pyridin-3-yl]methanone
    13821 A1LV7 2 C28 H32 F N7 O3 InChI=1S/C28H32FN7O3/c1-1
    7-19(12-34-15-24(37)25(16
    -34)39-2)13-36(33-17)26-7
    -9-30-28(32-26)31-20-5-6-
    23-21(11-20)22(14-35(23)1
    0-8-29)27(38)18-3-4-18/h5
    -7,9,11,13-14,18,24-25,37
    H,3-4,8,10,12,15-16H2,1-2
    H3,(H,30,31,32)/t24-,25+/
    m0/s1;
    BOEORZOOBBGDDF-LOSJGSFVSA-N    		 CO[C@@H]1CN(C[C@@H]1O)Cc2cn(nc2C)c3ccnc(
    Nc4ccc5n(CCF)cc(C(=O)C6CC6)c5c4)n3; Cc1c
    (cn(n1)c2ccnc(n2)Nc3ccc4c(c3)c(cn4CCF)C(
    =O)C5CC5)CN6CC(C(C6)OC)O; Cc1c(cn(n1)c2c
    cnc(n2)Nc3ccc4c(c3)c(cn4CCF)C(=O)C5CC5)C
    N6C[C@@H]([C@@H](C6)OC)O; CO[CH]1CN(C[CH
    ]1O)Cc2cn(nc2C)c3ccnc(Nc4ccc5n(CCF)cc(C(
    =O)C6CC6)c5c4)n3    		 cyclopropyl-[1-(2-fluoranylethyl)-5-[[4-[4-[[(3~{R},4~{S})-3-methoxy-4-oxidanyl-pyrrolidin-1-yl]methyl]-3-methyl-pyrazol-1-yl]pyrimidin-2-yl]amino]indol-3-yl]methanone
    13822 A1LV8 1 C24 H25 N5 O InChI=1S/C24H25N5O/c1-3-1
    7-5-8-23-27-24(17)21(4-1)
    28-12-9-18(10-13-28)25-11
    -2-14-30-19-6-7-20-22(15-
    19)29(23)16-26-20/h1,3-8,
    15-16,18,25H,2,9-14H2;
    NUEIFXSLMFVCPQ-UHFFFAOYSA-N    		 c1cc2ccc-3nc2c(c1)N4CCC(CC4)NCCCOc5ccc6c
    (c5)n3cn6; C1CNC2CCN(CC2)c3cccc4ccc(nc34
    )n5cnc6ccc(OC1)cc56    		 RH140
    13823 A1LV9 1 C16 H17 Cl O5 S InChI=1S/C16H17ClO5S/c1-2
    3(21,22)10-4-5-11(12(17)7
    -10)16(20)13-14(18)8-2-3-
    9(6-8)15(13)19/h4-5,7-9,1
    3-14,18H,2-3,6H2,1H3/t8-,
    9+,13+,14-/m0/s1;
    JOLMHOKSTKCQDK-DZLLMUEISA-N    		 CS(=O)(=O)c1ccc(c(c1)Cl)C(=O)C2C(C3CCC(C
    3)C2=O)O; C[S](=O)(=O)c1ccc(c(Cl)c1)C(=O
    )[CH]2[CH](O)[CH]3CC[CH](C3)C2=O; C[S](=
    O)(=O)c1ccc(c(Cl)c1)C(=O)[C@@H]2[C@@H](O
    )[C@H]3CC[C@H](C3)C2=O; CS(=O)(=O)c1ccc(
    c(c1)Cl)C(=O)[C@@H]2[C@H]([C@H]3CC[C@H](
    C3)C2=O)O    		 (1~{R},3~{R},4~{S},5~{S})-3-(2-chloranyl-4-methylsulfonyl-phenyl)carbonyl-4-oxidanyl-bicyclo[3.2.1]octan-2-one
    13824 A1LVA 3 C17 H19 Cl N2 O5 S2 InChI=1S/C17H19ClN2O5S2/c
    1-12-4-7-16(25-2)17(10-12
    )27(23,24)19-13-5-6-14(18
    )15(11-13)20-8-3-9-26(20,
    21)22/h4-7,10-11,19H,3,8-
    9H2,1-2H3;
    PNCFQLGARJZZFI-UHFFFAOYSA-N    		 Cc1ccc(c(c1)S(=O)(=O)Nc2ccc(c(c2)N3CCCS3
    (=O)=O)Cl)OC; COc1ccc(C)cc1[S](=O)(=O)Nc
    2ccc(Cl)c(c2)N3CCC[S]3(=O)=O    		 N-[3-[1,1-bis(oxidanylidene)-1,2-thiazolidin-2-yl]-4-chloranyl-phenyl]-2-methoxy-5-methyl-benzenesulfonamide
    13825 A1LVB 1 C24 H26 Cl F N2 O4 InChI=1S/C24H26ClFN2O4/c1
    -14-5-6-17(11-19(14)32-13
    -24(3,4)12-27)21(15(2)23(
    30)31)28-22(29)20(26)16-7
    -9-18(25)10-8-16/h5-11,15
    ,20-21H,13H2,1-4H3,(H,28,
    29)(H,30,31);
    GXGNPULBKHMWLA-UHFFFAOYSA-N    		 C[C@@H]([C@H](NC(=O)[C@@H](F)c1ccc(Cl)cc
    1)c2ccc(C)c(OCC(C)(C)C#N)c2)C(O)=O; Cc1c
    cc(cc1OCC(C)(C)C#N)C(C(C)C(=O)O)NC(=O)C(
    c2ccc(cc2)Cl)F; C[CH]([CH](NC(=O)[CH](F)
    c1ccc(Cl)cc1)c2ccc(C)c(OCC(C)(C)C#N)c2)C
    (O)=O; Cc1ccc(cc1OCC(C)(C)C#N)[C@H]([C@@
    H](C)C(=O)O)NC(=O)[C@H](c2ccc(cc2)Cl)F    		 (2~{R},3~{S})-3-[[(2~{S})-2-(4-chlorophenyl)-2-fluoranyl-ethanoyl]amino]-3-[3-(2-cyano-2-methyl-propoxy)-4-methyl-phenyl]-2-methyl-propanoic acid
    13826 A1LVC 1 C27 H29 F N2 O4 InChI=1S/C27H29FN2O4/c1-4
    -34-23-6-5-15-29-22(23)16
    -19-9-13-20(14-10-19)24(2
    8)26(31)30-25(18(3)27(32)
    33)21-11-7-17(2)8-12-21/h
    5-15,18,24-25H,4,16H2,1-3
    H3,(H,30,31)(H,32,33);
    BFXQKBUFKIVUSI-UHFFFAOYSA-N    		 CCOc1cccnc1Cc2ccc(cc2)[C@@H](C(=O)N[C@H]
    (c3ccc(cc3)C)[C@@H](C)C(=O)O)F; CCOc1ccc
    nc1Cc2ccc(cc2)[C@H](F)C(=O)N[C@@H]([C@H]
    (C)C(O)=O)c3ccc(C)cc3; CCOc1cccnc1Cc2ccc
    (cc2)[CH](F)C(=O)N[CH]([CH](C)C(O)=O)c3c
    cc(C)cc3; CCOc1cccnc1Cc2ccc(cc2)C(C(=O)N
    C(c3ccc(cc3)C)C(C)C(=O)O)F    		 (2~{R},3~{S})-3-[[(2~{S})-2-[4-[(3-ethoxypyridin-2-yl)methyl]phenyl]-2-fluoranyl-ethanoyl]amino]-2-methyl-3-(4-methylphenyl)propanoic acid
    13827 A1LVI 1 C21 H18 N4 O2 InChI=1S/C21H18N4O2/c22-2
    1-18(4-3-11-24-21)19-13-1
    7(25-27-19)12-15-6-8-16(9
    -7-15)14-26-20-5-1-2-10-2
    3-20/h1-11,13H,12,14H2,(H
    2,22,24);
    WSEKTEUGRLFBSE-UHFFFAOYSA-N    		 c1ccnc(c1)OCc2ccc(cc2)Cc3cc(on3)c4cccnc4
    N; Nc1ncccc1c2onc(Cc3ccc(COc4ccccn4)cc3)
    c2    		 3-[3-[[4-(pyridin-2-yloxymethyl)phenyl]methyl]-1,2-oxazol-5-yl]pyridin-2-amine
    13828 A1LVJ 1 C27 H24 F3 N7 O2 InChI=1S/C27H24F3N7O2/c1-
    15(19-4-3-5-20(23(19)28)2
    5(29)30)33-26-21-14-37(36
    -8-10-39-11-9-36)27(38)22
    (24(21)34-16(2)35-26)17-6
    -7-18(12-31)32-13-17/h3-7
    ,13-15,25H,8-11H2,1-2H3,(
    H,33,34,35)/t15-/m1/s1;
    HRMKBFIINYRRDO-OAHLLOKOSA-N    		 CC1=NC2=C(C(=O)N(C=C2C(=N1)NC(C)c3cccc(c
    3F)C(F)F)N4CCOCC4)c5ccc(nc5)C#N; CC1=NC2
    =C(C(=O)N(C=C2C(=N1)N[C@H](C)c3cccc(c3F)
    C(F)F)N4CCOCC4)c5ccc(nc5)C#N; C[C@@H](NC
    1=NC(=NC2=C(C(=O)N(C=C12)N3CCOCC3)c4ccc(
    nc4)C#N)C)c5cccc(C(F)F)c5F; C[CH](NC1=NC
    (=NC2=C(C(=O)N(C=C12)N3CCOCC3)c4ccc(nc4)
    C#N)C)c5cccc(C(F)F)c5F    		 5-[4-[[(1~{R})-1-[3-[bis(fluoranyl)methyl]-2-fluoranyl-phenyl]ethyl]amino]-2-methyl-6-morpholin-4-yl-7-oxidanylidene-pyrido[4,3-d]pyrimidin-8-yl]pyridine-2-carbonitrile
    13829 A1LVL 8 C19 H15 Cl N4 O InChI=1S/C19H15ClN4O/c1-2
    3-10-22-17-18(23)13-7-6-1
    2(20)9-15(13)24(19(17)25)
    14-3-2-8-21-16(14)11-4-5-
    11/h2-3,6-11H,4-5H2,1H3;
    FELOKFNJXFDCKP-UHFFFAOYSA-N    		 Cn1cnc2C(=O)N(c3cccnc3C4CC4)c5cc(Cl)ccc5
    c12; Cn1cnc2c1-c3ccc(cc3N(C2=O)c4cccnc4C
    5CC5)Cl    		 7-chloranyl-5-(2-cyclopropylpyridin-3-yl)-1-methyl-imidazo[4,5-c]quinolin-4-one
    13830 A1LVO 1 C26 H23 F3 N2 O5 InChI=1S/C26H23F3N2O5/c1-
    14-17(24(35)23-19(32)4-3-
    5-20(23)33)10-11-18-22(14
    )25(36)31(13-21(34)30(18)
    2)12-15-6-8-16(9-7-15)26(
    27,28)29/h6-11,32H,3-5,12
    -13H2,1-2H3;
    PJRNCTHLDJFKRG-UHFFFAOYSA-N    		 CN1C(=O)CN(Cc2ccc(cc2)C(F)(F)F)C(=O)c3c(
    C)c(ccc13)C(=O)C4=C(O)CCCC4=O; Cc1c(ccc2
    c1C(=O)N(CC(=O)N2C)Cc3ccc(cc3)C(F)(F)F)C
    (=O)C4=C(CCCC4=O)O    		 1,6-dimethyl-7-(2-oxidanyl-6-oxidanylidene-cyclohexen-1-yl)carbonyl-4-[[4-(trifluoromethyl)phenyl]methyl]-3~{H}-1,4-benzodiazepine-2,5-dione
    13831 A1LVP 1 C21 H22 N2 O5 InChI=1S/C21H22N2O5/c1-4-
    10-23-11-17(26)22(3)14-9-
    8-13(12(2)18(14)21(23)28)
    20(27)19-15(24)6-5-7-16(1
    9)25/h4,8-9,24H,1,5-7,10-
    11H2,2-3H3;
    NIWCIBOQMVCWFM-UHFFFAOYSA-N    		 Cc1c(ccc2c1C(=O)N(CC(=O)N2C)CC=C)C(=O)C3
    =C(CCCC3=O)O; CN1C(=O)CN(CC=C)C(=O)c2c(C
    )c(ccc12)C(=O)C3=C(O)CCCC3=O    		 1,6-dimethyl-7-(2-oxidanyl-6-oxidanylidene-cyclohexen-1-yl)carbonyl-4-prop-2-enyl-3~{H}-1,4-benzodiazepine-2,5-dione
    13832 A1LVQ 3 C34 H33 N7 O5 InChI=1S/C34H33N7O5/c1-5-
    30(42)36-24-13-11-22(12-1
    4-24)15-16-40-32-23(21-41
    (34(40)44)25-17-26(45-3)1
    9-27(18-25)46-4)20-35-33(
    39-32)38-29-10-8-7-9-28(2
    9)37-31(43)6-2/h5-14,17-2
    0H,1-2,15-16,21H2,3-4H3,(
    H,36,42)(H,37,43)(H,35,38
    ,39);
    NOZQNRBLSPCZJQ-UHFFFAOYSA-N    		 COc1cc(OC)cc(c1)N2Cc3cnc(Nc4ccccc4NC(=O)
    C=C)nc3N(CCc5ccc(NC(=O)C=C)cc5)C2=O; COc
    1cc(cc(c1)OC)N2Cc3cnc(nc3N(C2=O)CCc4ccc(
    cc4)NC(=O)C=C)Nc5ccccc5NC(=O)C=C    		 CXF007;
    ~{N}-[4-[2-[3-(3,5-dimethoxyphenyl)-2-oxidanylidene-7-[[2-(prop-2-enoylamino)phenyl]amino]-4~{H}-pyrimido[4,5-d]pyrimidin-1-yl]ethyl]phenyl]propanamide
    13833 A1LVT 2 C26 H25 F3 N6 O2 InChI=1S/C26H25F3N6O2/c1-
    34-8-7-15-10-22(37-2)21(9
    -17(15)13-34)32-25-31-12-
    18-20(30)11-23(36)35(24(1
    8)33-25)14-16-5-3-4-6-19(
    16)26(27,28)29/h3-6,9-12H
    ,7-8,13-14,30H2,1-2H3,(H,
    31,32,33);
    LQUUWQNDKXYUCK-UHFFFAOYSA-N    		 COc1cc2CCN(C)Cc2cc1Nc3ncc4C(=CC(=O)N(Cc5
    ccccc5C(F)(F)F)c4n3)N; CN1CCc2cc(c(cc2C1
    )Nc3ncc4c(n3)N(C(=O)C=C4N)Cc5ccccc5C(F)(
    F)F)OC    		 5-amino-2-((6-methoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-7-yl)amino)-8-(2-(trifluoromethyl)benzyl)pyrido[2,3-d]pyrimidin-7(8H)-one
    13834 A1LVV 0 C48 H66 O22 InChI=1S/C48H66O22/c1-18-
    13-23-30(34(52)32-31(35(2
    3)58-10)25(14-24(50)33(32
    )51)65-26-16-44(7,55)39(2
    0(3)62-26)64-22(5)49)36-2
    9(18)37-41-47(60-12,68-36
    )46(9,57)48(69-37,70-41)4
    2(59-11)67-28-17-45(8,56)
    40(21(4)63-28)66-27-15-43
    (6,54)38(53)19(2)61-27/h1
    3,19-21,24-28,37-42,50,52
    -57H,14-17H2,1-12H3/t19-,
    20-,21-,24-,25-,26-,27-,2
    8-,37-,38+,39+,40+,41-,42
    +,43+,44+,45+,46-,47+,48-
    /m0/s1;
    RGKSARUQAAZAFR-MNPLPZHASA-N    		 CO[C@H](O[C@H]1C[C@@](C)(O)[C@H](O[C@H]2
    C[C@@](C)(O)[C@H](O)[C@H](C)O2)[C@H](C)O
    1)[C@]34O[C@@H]5[C@H](O3)[C@@](OC)(Oc6c5
    c(C)cc7c(OC)c8[C@H](C[C@H](O)C(=O)c8c(O)
    c67)O[C@H]9C[C@@](C)(O)[C@H](OC(C)=O)[C@
    H](C)O9)[C@]4(C)O; Cc1cc2c(c(c3c(c2OC)C(
    CC(C3=O)O)OC4CC(C(C(O4)C)OC(=O)C)(C)O)O)
    c5c1C6C7C(O5)(C(C(O6)(O7)C(OC)OC8CC(C(C(
    O8)C)OC9CC(C(C(O9)C)O)(C)O)(C)O)(C)O)OC;
    Cc1cc2c(c(c3c(c2OC)[C@H](C[C@@H](C3=O)O
    )O[C@H]4C[C@@]([C@@H]([C@@H](O4)C)OC(=O)
    C)(C)O)O)c5c1[C@H]6[C@H]7[C@@](O5)([C@](
    [C@@](O6)(O7)[C@H](OC)O[C@H]8C[C@@]([C@@
    H]([C@@H](O8)C)O[C@H]9C[C@@]([C@@H]([C@@
    H](O9)C)O)(C)O)(C)O)(C)O)OC; CO[CH](O[CH
    ]1C[C](C)(O)[CH](O[CH]2C[C](C)(O)[CH](O)
    [CH](C)O2)[CH](C)O1)[C]34O[CH]5[CH](O3)[
    C](OC)(Oc6c5c(C)cc7c(OC)c8[CH](C[CH](O)C
    (=O)c8c(O)c67)O[CH]9C[C](C)(O)[CH](OC(C)
    =O)[CH](C)O9)[C]4(C)O    		 LL-D49194alpha1
    13835 A1LVW 1 C23 H23 Cl2 N5 InChI=1S/C23H23Cl2N5/c1-3
    0(12-10-28-20-6-8-26-22-1
    4-16(24)2-4-18(20)22)13-1
    1-29-21-7-9-27-23-15-17(2
    5)3-5-19(21)23/h2-9,14-15
    H,10-13H2,1H3,(H,26,28)(H
    ,27,29);
    WDGQVCRQXSYPCW-UHFFFAOYSA-N    		 CN(CCNc1ccnc2cc(Cl)ccc12)CCNc3ccnc4cc(Cl
    )ccc34; CN(CCNc1ccnc2c1ccc(c2)Cl)CCNc3cc
    nc4c3ccc(c4)Cl    		 Lys01;
    ~{N}-(7-chloranylquinolin-4-yl)-~{N}'-[2-[(7-chloranylquinolin-4-yl)amino]ethyl]-~{N}'-methyl-ethane-1,2-diamine
    13836 A1LVX 4 C23 H22 F7 I N2 O4 S InChI=1S/C23H22F7IN2O4S/c
    1-12-10-13(21(24,22(25,26
    )27)23(28,29)30)8-9-16(12
    )32-18(34)14-6-5-7-15(31)
    17(14)19(35)33-20(2,3)11-
    38(4,36)37/h5-10H,11H2,1-
    4H3,(H,32,34)(H,33,35);
    ZGNITFSDLCMLGI-UHFFFAOYSA-N    		 Cc1cc(ccc1NC(=O)c2cccc(c2C(=O)NC(C)(C)CS
    (=O)(=O)C)I)C(C(F)(F)F)(C(F)(F)F)F; Cc1c
    c(ccc1NC(=O)c2cccc(I)c2C(=O)NC(C)(C)C[S]
    (C)(=O)=O)C(F)(C(F)(F)F)C(F)(F)F    		 Flubendiamide;
    N1-[4-[1,1,1,2,3,3,3-heptakis(fluoranyl)propan-2-yl]-2-methyl-phenyl]-3-iodanyl-N2-(2-methyl-1-methylsulfonyl-propan-2-yl)benzene-1,2-dicarboxamide
    13837 A1LVZ 2 C12 H16 F I N3 O12 P3 InChI=1S/C12H16FIN3O12P3/
    c1-5-8-6(14)2-17(11(8)16-
    4-15-5)12-9(13)10(18)7(27
    -12)3-26-31(22,23)29-32(2
    4,25)28-30(19,20)21/h2,4,
    7,9-10,12,18H,3H2,1H3,(H,
    22,23)(H,24,25)(H2,19,20,
    21)/t7-,9+,10-,12-/m1/s1;
    SDPCZQPAUGWGIT-DLYFRVTGSA-N    		 Cc1c2c(cn(c2ncn1)[C@H]3[C@H]([C@@H]([C@H
    ](O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)F)I
    ; Cc1ncnc2n(cc(I)c12)[CH]3O[CH](CO[P](O)
    (=O)O[P](O)(=O)O[P](O)(O)=O)[CH](O)[CH]3
    F; Cc1ncnc2n(cc(I)c12)[C@@H]3O[C@H](CO[P
    ](O)(=O)O[P](O)(=O)O[P](O)(O)=O)[C@@H](O
    )[C@@H]3F; Cc1c2c(cn(c2ncn1)C3C(C(C(O3)C
    OP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)F)I    		 [[(2~{R},3~{R},4~{S},5~{R})-4-fluoranyl-5-(5-iodanyl-4-methyl-pyrrolo[2,3-d]pyrimidin-7-yl)-3-oxidanyl-oxolan-2-yl]methoxy-oxidanyl-phosphoryl] phosphono hydrogen phosphate
    13838 A1LW0 19 C7 H14 N4 O3 InChI=1S/C7H14N4O3/c1-8-7
    (10-11(12)13)9-4-6-2-3-14
    -5-6/h6H,2-5H2,1H3,(H2,8,
    9,10)/t6-/m0/s1;
    YKBZOVFACRVRJN-LURJTMIESA-N    		 CN\C(NC[C@@H]1CCOC1)=N/[N+]([O-])=O; CNC
    (=N[N+](=O)[O-])NCC1CCOC1; CN/C(=N\[N+](
    =O)[O-])/NC[C@@H]1CCOC1; CNC(NC[CH]1CCOC
    1)=N[N+]([O-])=O    		 2-methyl-1-nitro-3-[(tetrahydro-3-furanyl) methyl] guanidine;
    dinotefuran
    13839 A1LW3 2 C14 H16 N4 O4 S InChI=1S/C14H16N4O4S/c1-4
    -18-12-7-9(5-6-11(12)17(3
    )23(18,21)22)13(19)10-8-1
    5-16(2)14(10)20/h5-8,20H,
    4H2,1-3H3;
    RFXPRTZJOLHGIJ-UHFFFAOYSA-N    		 CCN1c2cc(ccc2N(C)[S]1(=O)=O)C(=O)c3cnn(C
    )c3O; CCN1c2cc(ccc2N(S1(=O)=O)C)C(=O)c3c
    nn(c3O)C    		 [3-ethyl-1-methyl-2,2-bis(oxidanylidene)-2$l^{6},1,3-benzothiadiazol-5-yl]-(1-methyl-5-oxidanyl-pyrazol-4-yl)methanone
    13840 A1LW4 1 C14 H13 F4 N3 O3 S InChI=1S/C14H13F4N3O3S/c1
    -3-6-25(23)11-9(14(16,17)
    18)5-4-8(10(11)15)12(22)1
    9-13-21-20-7(2)24-13/h4-5
    H,3,6H2,1-2H3,(H,19,21,22
    );
    PWQIRGHRDYHXJS-UHFFFAOYSA-N    		 CCCS(=O)c1c(ccc(c1F)C(=O)Nc2nnc(o2)C)C(F
    )(F)F; CCC[S@@](=O)c1c(F)c(ccc1C(F)(F)F)
    C(=O)Nc2oc(C)nn2; CCC[S](=O)c1c(F)c(ccc1
    C(F)(F)F)C(=O)Nc2oc(C)nn2    		 2-fluoranyl-~{N}-(5-methyl-1,3,4-oxadiazol-2-yl)-3-propylsulfinyl-4-(trifluoromethyl)benzamide
    13841 A1LW5 1 C18 H17 Cl N2 O3 InChI=1S/C18H17ClN2O3/c1-
    2-21-8-12(19)13-11(5-6-20
    -18(13)21)17(24)14-15(22)
    9-3-4-10(7-9)16(14)23/h5-
    6,8-10,22H,2-4,7H2,1H3/t9
    -,10+/m1/s1;
    KMKACZIOFPMKQH-ZJUUUORDSA-N    		 CCn1cc(c2c1nccc2C(=O)C3=C([C@@H]4CC[C@@H
    ](C4)C3=O)O)Cl; CCn1cc(Cl)c2c(ccnc12)C(=
    O)C3=C(O)[CH]4CC[CH](C4)C3=O; CCn1cc(c2c
    1nccc2C(=O)C3=C(C4CCC(C4)C3=O)O)Cl; CCn1
    cc(Cl)c2c(ccnc12)C(=O)C3=C(O)[C@@H]4CC[C
    @@H](C4)C3=O    		 (1~{S},5~{R})-3-(3-chloranyl-1-ethyl-pyrrolo[2,3-b]pyridin-4-yl)carbonyl-4-oxidanyl-bicyclo[3.2.1]oct-3-en-2-one
    13842 A1LW6 1 C22 H16 Cl N3 O7 InChI=1S/C22H16ClN3O7/c1-
    24-15-9-13(20(29)19-17(27
    )3-2-4-18(19)28)16(26(32)
    33)10-14(15)21(30)25(22(2
    4)31)12-7-5-11(23)6-8-12/
    h5-10,27H,2-4H2,1H3;
    ZORAUUJNIZHGRH-UHFFFAOYSA-N    		 CN1C(=O)N(C(=O)c2cc(c(cc12)C(=O)C3=C(O)C
    CCC3=O)[N+]([O-])=O)c4ccc(Cl)cc4; CN1c2c
    c(c(cc2C(=O)N(C1=O)c3ccc(cc3)Cl)[N+](=O)
    [O-])C(=O)C4=C(CCCC4=O)O    		 3-(4-chlorophenyl)-1-methyl-6-nitro-7-(2-oxidanyl-6-oxidanylidene-cyclohexen-1-yl)carbonyl-quinazoline-2,4-dione
    13843 A1LW7 1 C18 H14 F3 N3 O7 InChI=1S/C18H14F3N3O7/c1-
    22-10-5-8(15(27)14-12(25)
    3-2-4-13(14)26)11(24(30)3
    1)6-9(10)16(28)23(17(22)2
    9)7-18(19,20)21/h5-6,25H,
    2-4,7H2,1H3;
    ZFGHZLLDLQYOBM-UHFFFAOYSA-N    		 CN1c2cc(c(cc2C(=O)N(C1=O)CC(F)(F)F)[N+](
    =O)[O-])C(=O)C3=C(CCCC3=O)O; CN1C(=O)N(C
    C(F)(F)F)C(=O)c2cc(c(cc12)C(=O)C3=C(O)CC
    CC3=O)[N+]([O-])=O    		 1-methyl-6-nitro-7-(2-oxidanyl-6-oxidanylidene-cyclohexen-1-yl)carbonyl-3-[2,2,2-tris(fluoranyl)ethyl]quinazoline-2,4-dione
    13844 A1LW8 0 C34 H56 O8 InChI=1S/C34H56O8/c1-18(1
    7-40-31-30(39)29(38)28(37
    )26(16-35)42-31)6-7-24-19
    (2)27-25(41-24)14-23-21-9
    -11-32(3)15-20(36)8-13-34
    (32,5)22(21)10-12-33(23,2
    7)4/h18,20-23,25-31,35-39
    H,6-17H2,1-5H3/t18-,20-,2
    1-,22-,23+,25-,26+,27-,28
    +,29-,30+,31+,32+,33-,34+
    /m0/s1;
    ULNDCEKFZLEEGC-TWIDTKOTSA-N    		 CC1=C(O[C@@H]2[C@H]1[C@]3(CC[C@H]4[C@@H]
    ([C@H]3C2)CC[C@]5([C@@]4(CC[C@@H](C5)O)C
    )C)C)CC[C@H](C)CO[C@H]6[C@@H]([C@H]([C@@
    H]([C@H](O6)CO)O)O)O; CC1=C(OC2C1C3(CCC4
    C(C3C2)CCC5(C4(CCC(C5)O)C)C)C)CCC(C)COC6
    C(C(C(C(O6)CO)O)O)O; C[C@@H](CCC1=C(C)[C
    @H]2[C@H](C[C@@H]3[C@H]4CC[C@]5(C)C[C@@H
    ](O)CC[C@]5(C)[C@H]4CC[C@]23C)O1)CO[C@@H
    ]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O; C[
    CH](CCC1=C(C)[CH]2[CH](C[CH]3[CH]4CC[C]5
    (C)C[CH](O)CC[C]5(C)[CH]4CC[C]23C)O1)CO[
    CH]6O[CH](CO)[CH](O)[CH](O)[CH]6O    		 (2~{R},3~{S},4~{S},5~{R},6~{R})-2-(hydroxymethyl)-6-[(2~{S})-2-methyl-4-[(1~{R},2~{R},4~{S},6~{S},7~{S},8~{R},9~{S},12~{S},13~{R},16~{S},18~{R})-7,9,13,18-tetramethyl-16-oxidanyl-5-oxapentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosan-6-yl]butoxy]oxane-3,4,5-triol
    13845 A1LW9 2 C25 H24 N6 O2 S InChI=1S/C25H24N6O2S/c1-4
    -20(32)29-17-7-5-15(6-8-1
    7)12-31-25-21(24(26)27-13
    -28-25)22(30-31)19-11-16-
    9-14(2)10-18(33-3)23(16)3
    4-19/h5-11,13H,4,12H2,1-3
    H3,(H,29,32)(H2,26,27,28);
    ZOBPPKHZWZENPR-UHFFFAOYSA-N    		 CCC(=O)Nc1ccc(Cn2nc(c3sc4c(OC)cc(C)cc4c3
    )c5c(N)ncnc25)cc1; CCC(=O)Nc1ccc(cc1)Cn2
    c3c(c(n2)c4cc5cc(cc(c5s4)OC)C)c(ncn3)N    		 ~{N}-[4-[[4-azanyl-3-(7-methoxy-5-methyl-1-benzothiophen-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]phenyl]propanamide
    13846 A1LWA 1 C21 H21 Cl2 N O4 InChI=1S/C21H21Cl2NO4/c1-
    3-24-12(2)16(19(26)21(24)
    27)18(25)14-9-10-15(22)20
    (17(14)23)28-11-13-7-5-4-
    6-8-13/h4-10,12,16,19,26H
    ,3,11H2,1-2H3/t12-,16-,19
    -/m1/s1;
    OFNHTQNNTWKNME-SMNXXWJPSA-N    		 CCN1C(C(C(C1=O)O)C(=O)c2ccc(c(c2Cl)OCc3c
    cccc3)Cl)C; CCN1[C@H](C)[C@@H]([C@@H](O)
    C1=O)C(=O)c2ccc(Cl)c(OCc3ccccc3)c2Cl; CC
    N1[CH](C)[CH]([CH](O)C1=O)C(=O)c2ccc(Cl)
    c(OCc3ccccc3)c2Cl; CCN1[C@@H]([C@@H]([C@
    H](C1=O)O)C(=O)c2ccc(c(c2Cl)OCc3ccccc3)C
    l)C    		 (3~{R},4~{S},5~{R})-4-[2,4-bis(chloranyl)-3-phenylmethoxy-phenyl]carbonyl-1-ethyl-5-methyl-3-oxidanyl-pyrrolidin-2-one
    13847 A1LWB 6 C24 H32 O4 InChI=1S/C24H32O4/c1-15(2
    )8-6-9-16(3)10-7-11-17(4)
    12-13-19-22(25)18(5)20-14
    -28-24(27)21(20)23(19)26/
    h8,10,12,25-26H,6-7,9,11,
    13-14H2,1-5H3;
    HKULYCOWDDIJCV-UHFFFAOYSA-N    		 CC(C)=CCCC(C)=CCCC(C)=CCc1c(O)c(C)c2COC(
    =O)c2c1O; Cc1c2c(c(c(c1O)CC=C(C)CCC=C(C)
    CCC=C(C)C)O)C(=O)OC2; CC(C)=CCC/C(C)=C/C
    C/C(C)=C/Cc1c(O)c(C)c2COC(=O)c2c1O; Cc1c
    2c(c(c(c1O)C/C=C(\C)/CC/C=C(\C)/CCC=C(C)
    C)O)C(=O)OC2    		 4-farnesyl-3,5-dihydroxy-6-methylphthalide;
    4-methyl-5,7-bis(oxidanyl)-6-[(2~{E},6~{E})-3,7,11-trimethyldodeca-2,6,10-trienyl]-3~{H}-2-benzofuran-1-one
    13848 A1LWC 1 C21 H26 O6 InChI=1S/C21H26O6/c1-12(5
    -4-6-13(2)8-10-17(22)23)7
    -9-15-19(24)14(3)16-11-27
    -21(26)18(16)20(15)25/h6-
    7,24-25H,4-5,8-11H2,1-3H3
    ,(H,22,23);
    LFMVGCLSSWANEO-UHFFFAOYSA-N    		 Cc1c2c(c(c(c1O)CC=C(C)CCC=C(C)CCC(=O)O)O
    )C(=O)OC2; CC(CCC=C(C)CCC(O)=O)=CCc1c(O)
    c(C)c2COC(=O)c2c1O; C/C(CC\C=C(/C)CCC(O)
    =O)=C/Cc1c(O)c(C)c2COC(=O)c2c1O; Cc1c2c(
    c(c(c1O)C/C=C(\C)/CC/C=C(\C)/CCC(=O)O)O)
    C(=O)OC2    		 4-farnesyl-3,5-dihydroxy-6-methylphthalide-3C;
    (4~{E},8~{E})-4,8-dimethyl-10-[7-methyl-4,6-bis(oxidanyl)-3-oxidanylidene-1~{H}-2-benzofuran-5-yl]deca-4,8-dienoic acid
    13849 A1LWD 6 C16 H18 O6 InChI=1S/C16H18O6/c1-8(4-
    6-12(17)18)3-5-10-14(19)9
    (2)11-7-22-16(21)13(11)15
    (10)20/h3,19-20H,4-7H2,1-
    2H3,(H,17,18);
    MHSRNZSBNXFMLF-UHFFFAOYSA-N    		 CC(CCC(O)=O)=CCc1c(O)c(C)c2COC(=O)c2c1O;
    CC(/CCC(O)=O)=C/Cc1c(O)c(C)c2COC(=O)c2c
    1O; Cc1c2c(c(c(c1O)CC=C(C)CCC(=O)O)O)C(=
    O)OC2; Cc1c2c(c(c(c1O)C/C=C(\C)/CCC(=O)O
    )O)C(=O)OC2    		 O-desmethyl mycophenolic acid;
    (~{E})-4-methyl-6-[7-methyl-4,6-bis(oxidanyl)-3-oxidanylidene-1~{H}-2-benzofuran-5-yl]hex-4-enoic acid
    13850 A1LWE 2 C11 H18 N5 O14 P3 InChI=1S/C11H18N5O14P3/c1
    -26-7-6(17)4(2-27-32(22,2
    3)30-33(24,25)29-31(19,20
    )21)28-10(7)16-3-13-5-8(1
    6)14-11(12)15-9(5)18/h3-4
    ,6-7,10,17H,2H2,1H3,(H,22
    ,23)(H,24,25)(H2,19,20,21
    )(H3,12,14,15,18)/t4-,6-,
    7-,10-/m1/s1;
    GMUJBFZJAFFHIW-KQYNXXCUSA-N    		 CO[C@@H]1[C@@H]([C@H](O[C@H]1n2cnc3c2N=C
    (NC3=O)N)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O
    ; COC1C(C(OC1n2cnc3c2N=C(NC3=O)N)COP(=O)
    (O)OP(=O)(O)OP(=O)(O)O)O; CO[CH]1[CH](O)
    [CH](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O
    )O[CH]1n2cnc3C(=O)NC(=Nc23)N; CO[C@@H]1[
    C@H](O)[C@@H](CO[P](O)(=O)O[P](O)(=O)O[P
    ](O)(O)=O)O[C@H]1n2cnc3C(=O)NC(=Nc23)N    		 [[(2~{R},3~{R},4~{R},5~{R})-5-(2-azanyl-6-oxidanylidene-1~{H}-purin-9-yl)-4-methoxy-3-oxidanyl-oxolan-2-yl]methoxy-oxidanyl-phosphoryl] phosphono hydrogen phosphate
    13851 A1LWG 6 C13 H16 N2 O2 InChI=1S/C13H16N2O2/c1-9(
    13(16)17)14-7-6-10-8-15-1
    2-5-3-2-4-11(10)12/h2-5,8
    -9,14-15H,6-7H2,1H3,(H,16
    ,17);
    BGXZBALMOFWVRC-UHFFFAOYSA-N    		 C[CH](NCCc1c[nH]c2ccccc12)C(O)=O; C[C@H]
    (C(=O)O)NCCc1c[nH]c2c1cccc2; CC(C(=O)O)N
    CCc1c[nH]c2c1cccc2; C[C@@H](NCCc1c[nH]c2
    ccccc12)C(O)=O    		 (2~{R})-2-[2-(1~{H}-indol-3-yl)ethylamino]propanoic acid
    13852 A1LWH 1 C17 H18 O2 InChI=1S/C17H18O2/c1-12(2
    )17-15(18)10-14(11-16(17)
    19)9-8-13-6-4-3-5-7-13/h3
    -12,18-19H,1-2H3/b9-8+;
    ZISJNXNHJRQYJO-CMDGGOBGSA-N    		 CC(C)c1c(cc(cc1O)/C=C/c2ccccc2)O; CC(C)c
    1c(O)cc(/C=C/c2ccccc2)cc1O; CC(C)c1c(cc(
    cc1O)C=Cc2ccccc2)O; CC(C)c1c(O)cc(C=Cc2c
    cccc2)cc1O    		 5-[(E)-2-phenylethenyl]-2-propan-2-yl-benzene-1,3-diol
    13853 A1LWI 1 C19 H12 N2 O InChI=1S/C19H12N2O/c22-10
    -14-18-12-6-2-4-8-16(12)2
    0-17(18)9-13-11-5-1-3-7-1
    5(11)21-19(13)14/h1-10,20
    -21H;
    ZUDXFBWDXVNRKF-UHFFFAOYSA-N    		 c1ccc2c(c1)c3cc4c(c5ccccc5[nH]4)c(c3[nH]
    2)C=O; O=Cc1c2[nH]c3ccccc3c2cc4[nH]c5ccc
    cc5c14    		 5,11-dihydroindolo[3,2-b]carbazole-12-carbaldehyde
    13854 A1LWJ 1 C19 H14 O2 InChI=1S/C19H14O2/c20-16-
    12-18(14-7-2-1-3-8-14)21-
    17-11-10-13-6-4-5-9-15(13
    )19(16)17/h1-11,18H,12H2/
    t18-/m1/s1;
    XTWSWGKXWMYSLP-GOSISDBHSA-N    		 O=C1C[CH](Oc2ccc3ccccc3c12)c4ccccc4; O=C
    1C[C@@H](Oc2ccc3ccccc3c12)c4ccccc4; c1cc
    c(cc1)[C@H]2CC(=O)c3c4ccccc4ccc3O2; c1cc
    c(cc1)C2CC(=O)c3c4ccccc4ccc3O2    		 (3R)-3-phenyl-2,3-dihydrobenzo[f]chromen-1-one
    13855 A1LWK 1 C16 H10 N2 O2 InChI=1S/C16H10N2O2/c19-1
    5-9-5-1-3-7-11(9)17-13(15
    )14-16(20)10-6-2-4-8-12(1
    0)18-14/h1-8,17,19H;
    QQILFGKZUJYXGS-UHFFFAOYSA-N    		 Oc1c([nH]c2ccccc12)C3=Nc4ccccc4C3=O; c1c
    cc2c(c1)c(c([nH]2)C3=Nc4ccccc4C3=O)O    		 2-(3-oxidanyl-1H-indol-2-yl)indol-3-one
    13856 A1LWL 2 C17 H25 N O InChI=1S/C17H25NO/c19-17-
    9-5-4-8-16(17)18-12-10-15
    (11-13-18)14-6-2-1-3-7-14
    /h1-3,6-7,15-17,19H,4-5,8
    -13H2/t16-,17-/m0/s1;
    YSSBJODGIYRAMI-IRXDYDNUSA-N    		 O[CH]1CCCC[CH]1N2CCC(CC2)c3ccccc3; O[C@H
    ]1CCCC[C@@H]1N2CCC(CC2)c3ccccc3; c1ccc(c
    c1)C2CCN(CC2)C3CCCCC3O; c1ccc(cc1)C2CCN(
    CC2)[C@H]3CCCC[C@@H]3O    		 vesamicol;
    (1~{S},2~{S})-2-(4-phenylpiperidin-1-yl)cyclohexan-1-ol;
    2-(4-Phenylpiperidino)cyclohexanol
    13857 A1LWM 3 C29 H43 N O4 InChI=1S/C29H43NO4/c1-7-2
    2(8-2)15-14-16-23(9-3)19-
    20(5)26(31)25(10-4)28(32)
    30-21(6)27(34-29(30)33)24
    -17-12-11-13-18-24/h7,11-
    13,16-18,20-21,25-27,31H,
    8-10,14-15,19H2,1-6H3/b22
    -7+,23-16+/t20-,21?,25?,2
    6?,27?/m0/s1;
    GIEHXLSOYWFSMM-FYYHNBHTSA-N    		 CCC(C(C(C)CC(=CCCC(=CC)CC)CC)O)C(=O)N1C(
    C(OC1=O)c2ccccc2)C; CCC(C(O)[CH](C)CC(CC
    )=CCCC(CC)=CC)C(=O)N1C(C)C(OC1=O)c2ccccc
    2; CCC(C(O)[C@@H](C)C\C(CC)=C\CC/C(CC)=C
    /C)C(=O)N1C(C)C(OC1=O)c2ccccc2; CC[C@H](
    [C@H]([C@@H](C)C/C(=C/CC/C(=C/C)/CC)/CC)
    O)C(=O)N1C(C(OC1=O)c2ccccc2)C    		 (4R,5S)-4-methyl-5-phenyl-3-((2R,3S,4S,6E,10E)-2,6,10-triethyl-3-hydroxy-4-methyldodeca-6,10-dienoyl)oxazolidin-2-one
    13858 A1LWO 2 C32 H27 F3 N6 O2 InChI=1S/C32H27F3N6O2/c1-
    20-12-21(10-11-37-20)28-1
    4-29(32(33,34)35)39-41(28
    )23-6-8-24(9-7-23)43-15-2
    2-13-26(25-4-2-3-5-27(25)
    38-22)30(42)40-18-31(19-4
    0)16-36-17-31/h2-14,36H,1
    5-19H2,1H3;
    IFBZQSRPXWNBLJ-UHFFFAOYSA-N    		 Cc1cc(ccn1)c2cc(nn2c3ccc(cc3)OCc4cc(c5cc
    ccc5n4)C(=O)N6CC7(C6)CNC7)C(F)(F)F; Cc1c
    c(ccn1)c2cc(nn2c3ccc(OCc4cc(C(=O)N5CC6(C
    NC6)C5)c7ccccc7n4)cc3)C(F)(F)F    		 2,6-diazaspiro[3.3]heptan-2-yl-[2-[[4-[5-(2-methylpyridin-4-yl)-3-(trifluoromethyl)pyrazol-1-yl]phenoxy]methyl]quinolin-4-yl]methanone
    13859 A1LWP 1 C20 H21 N O4 S InChI=1S/C20H21NO4S/c1-12
    (2)8-9-21-14-10-13(6-7-17
    (14)26-11-18(21)24)20(25)
    19-15(22)4-3-5-16(19)23/h
    6-8,10,22H,3-5,9,11H2,1-2
    H3;
    HUDLPHGXXZAIFM-UHFFFAOYSA-N    		 CC(=CCN1c2cc(ccc2SCC1=O)C(=O)C3=C(CCCC3=
    O)O)C; CC(C)=CCN1C(=O)CSc2ccc(cc12)C(=O)
    C3=C(O)CCCC3=O    		 4-(3-methylbut-2-enyl)-6-(2-oxidanyl-6-oxidanylidene-cyclohexen-1-yl)carbonyl-1,4-benzothiazin-3-one
    13860 A1LWQ 1 C9 H9 N O3 InChI=1S/C9H9NO3/c10-7-3-
    1-6(2-4-7)5-8(11)9(12)13/
    h1-4H,5,10H2,(H,12,13);
    HWDZIRSKXFAMFU-UHFFFAOYSA-N    		 c1cc(ccc1CC(=O)C(=O)O)N; Nc1ccc(CC(=O)C(
    O)=O)cc1    		 3-(4-aminophenyl)-2-oxidanylidene-propanoic acid
    13861 A1LWR 1 C23 H21 N3 O6 InChI=1S/C23H21N3O6/c1-13
    -15(22(29)20-18(27)8-5-9-
    19(20)28)10-11-17-21(13)2
    5(23(30)24(17)2)12-14-6-3
    -4-7-16(14)26(31)32/h3-4,
    6-7,10-11,27H,5,8-9,12H2,
    1-2H3;
    DRLROISZNNCBFZ-UHFFFAOYSA-N    		 CN1C(=O)N(Cc2ccccc2[N+]([O-])=O)c3c(C)c(
    ccc13)C(=O)C4=C(O)CCCC4=O; Cc1c(ccc2c1N(
    C(=O)N2C)Cc3ccccc3[N+](=O)[O-])C(=O)C4=C
    (CCCC4=O)O    		 1,4-dimethyl-3-[(2-nitrophenyl)methyl]-5-(2-oxidanyl-6-oxidanylidene-cyclohexen-1-yl)carbonyl-benzimidazol-2-one
    13862 A1LWS 1 C26 H32 N8 O2 InChI=1S/C26H32N8O2/c1-15
    -13-34(14-16(2)36-15)18-7
    -5-6-17(10-18)30-25-23-20
    (12-29-33-26(23)35)19(11-
    27)24(32-25)31-22-9-4-3-8
    -21(22)28/h5-7,10,12,15-1
    6,21-22H,3-4,8-9,13-14,28
    H2,1-2H3,(H,33,35)(H2,30,
    31,32)/t15-,16+,21-,22+/m
    0/s1;
    KGWLGIOZFOBIIA-VYXDICFBSA-N    		 C[CH]1CN(C[CH](C)O1)c2cccc(Nc3nc(N[CH]4C
    CCC[CH]4N)c(C#N)c5C=NNC(=O)c35)c2; CC1CN
    (CC(O1)C)c2cccc(c2)Nc3c4c(c(c(n3)NC5CCCC
    C5N)C#N)C=NNC4=O; C[C@@H]1CN(C[C@@H](O1)
    C)c2cccc(c2)Nc3c4c(c(c(n3)N[C@@H]5CCCC[C
    @@H]5N)C#N)C=NNC4=O; C[C@@H]1CN(C[C@H](C
    )O1)c2cccc(Nc3nc(N[C@@H]4CCCC[C@@H]4N)c(
    C#N)c5C=NNC(=O)c35)c2    		 7-[[(1R,2S)-2-azanylcyclohexyl]amino]-5-[[3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]phenyl]amino]-4-oxidanylidene-3H-pyrido[3,4-d]pyridazine-8-carbonitrile
    13863 A1LWU 2 C26 H23 N3 O5 InChI=1S/C26H23N3O5/c1-15
    -18(25(33)24-20(30)4-3-5-
    21(24)31)10-11-19-23(15)2
    6(34)29(14-22(32)28(19)2)
    13-17-8-6-16(12-27)7-9-17
    /h6-11,30H,3-5,13-14H2,1-
    2H3;
    UFOLPYYCKLLBGZ-UHFFFAOYSA-N    		 CN1C(=O)CN(Cc2ccc(cc2)C#N)C(=O)c3c(C)c(c
    cc13)C(=O)C4=C(O)CCCC4=O; Cc1c(ccc2c1C(=
    O)N(CC(=O)N2C)Cc3ccc(cc3)C#N)C(=O)C4=C(C
    CCC4=O)O    		 4-[[1,6-dimethyl-2,5-bis(oxidanylidene)-7-(2-oxidanyl-6-oxidanylidene-cyclohexen-1-yl)carbonyl-3~{H}-1,4-benzodiazepin-4-yl]methyl]benzenecarbonitrile
    13864 A1LWV 0 C11 H20 N2 O4 InChI=1S/C11H20N2O4/c12-9
    (11(16)17)5-1-3-7-13-10(1
    5)6-2-4-8-14/h8-9H,1-7,12
    H2,(H,13,15)(H,16,17)/t9-
    /m0/s1;
    IUBWATAYLBDTRN-VIFPVBQESA-N    		 C(CCNC(=O)CCCC=O)C[C@@H](C(=O)O)N; N[CH]
    (CCCCNC(=O)CCCC=O)C(O)=O; C(CCNC(=O)CCCC
    =O)CC(C(=O)O)N; N[C@@H](CCCCNC(=O)CCCC=O
    )C(O)=O    		 (2~{S})-2-azanyl-6-(5-oxidanylidenepentanoylamino)hexanoic acid
    13865 A1LWW 2 C24 H19 F2 N7 O2 InChI=1S/C24H19F2N7O2/c1-
    3-19(34)31-14-6-4-5-13(9-
    14)11-33-23(27)20(24(28)3
    5)17(32-33)8-7-15-16(25)1
    0-18-22(21(15)26)30-12(2)
    29-18/h3-6,9-10H,1,11,27H
    2,2H3,(H2,28,35)(H,29,30)
    (H,31,34);
    GKKSEORWFYILJW-UHFFFAOYSA-N    		 Cc1[nH]c2c(n1)cc(c(c2F)C#Cc3c(c(n(n3)Cc4
    cccc(c4)NC(=O)C=C)N)C(=O)N)F; Cc1[nH]c2c
    (F)c(C#Cc3nn(Cc4cccc(NC(=O)C=C)c4)c(N)c3
    C(N)=O)c(F)cc2n1    		 5-azanyl-3-[2-[4,6-bis(fluoranyl)-2-methyl-3~{H}-benzimidazol-5-yl]ethynyl]-1-[[3-(prop-2-enoylamino)phenyl]methyl]pyrazole-4-carboxamide
    13866 A1LWZ 8 C22 H25 F4 N3 O InChI=1S/C22H25F4N3O/c23-
    20-17(28-13-15-5-8-16(9-6
    -15)22(24,25)26)10-11-18(
    21(20)27)29-19(30)12-7-14
    -3-1-2-4-14/h5-6,8-11,14,
    28H,1-4,7,12-13,27H2,(H,2
    9,30);
    WVYBWENXAUJICT-UHFFFAOYSA-N    		 c1cc(ccc1CNc2ccc(c(c2F)N)NC(=O)CCC3CCCC3
    )C(F)(F)F; Nc1c(F)c(NCc2ccc(cc2)C(F)(F)F
    )ccc1NC(=O)CCC3CCCC3    		 ~{N}-[2-azanyl-3-fluoranyl-4-[[4-(trifluoromethyl)phenyl]methylamino]phenyl]-3-cyclopentyl-propanamide
    13867 A1LX0 6 C17 H27 N4 O8 P2 S InChI=1S/C17H26N4O8P2S/c1
    -10-14(6-7-28-31(26,27)29
    -30(23,24)25)32-17(15(22)
    12-4-3-5-12)21(10)9-13-8-
    19-11(2)20-16(13)18/h8,12
    ,15,22H,3-7,9H2,1-2H3,(H4
    -,18,19,20,23,24,25,26,27
    )/p+1/t15-/m1/s1;
    FVAVQECWBZFMTG-OAHLLOKOSA-O    		 Cc1ncc(C[n+]2c(C)c(CCO[P](O)(=O)O[P](O)(
    O)=O)sc2[CH](O)C3CCC3)c(N)n1; Cc1c(sc([n
    +]1Cc2cnc(nc2N)C)C(C3CCC3)O)CCOP(=O)(O)O
    P(=O)(O)O; Cc1c(sc([n+]1Cc2cnc(nc2N)C)[C
    @@H](C3CCC3)O)CCOP(=O)(O)OP(=O)(O)O; Cc1
    ncc(C[n+]2c(C)c(CCO[P](O)(=O)O[P](O)(O)=
    O)sc2[C@H](O)C3CCC3)c(N)n1    		 2-[3-[(4-azanyl-2-methyl-pyrimidin-5-yl)methyl]-2-[(~{R})-cyclobutyl(oxidanyl)methyl]-4-methyl-1,3-thiazol-5-yl]ethyl phosphono hydrogen phosphate
    13868 A1LX1 1 C18 H14 F3 N5 O2 InChI=1S/C18H14F3N5O2/c19
    -18(20,21)12-4-6-14(7-5-1
    2)26-17(28)25(16(27)15(11
    -22)24-26)10-8-13-3-1-2-9
    -23-13/h1-7,9,11,22H,8,10
    H2/b22-11-;
    YEBJSFQNRVLLRG-JJFYIABZSA-N    		 c1ccnc(c1)CCN2C(=O)C(=NN(C2=O)c3ccc(cc3)
    C(F)(F)F)C=N; FC(F)(F)c1ccc(cc1)N2N=C(C=
    N)C(=O)N(CCc3ccccn3)C2=O; [H]/N=C\C1=NN(
    C(=O)N(C1=O)CCc2ccccn2)c3ccc(cc3)C(F)(F)
    F    		 6-(iminomethyl)-4-(2-pyridin-2-ylethyl)-2-[4-(trifluoromethyl)phenyl]-1,2,4-triazine-3,5-dione
    13869 A1LX2 1 C18 H11 F4 N5 O3 InChI=1S/C18H11F4N5O3/c19
    -12-7-10(4-5-11(12)18(20,
    21)22)27-17(30)26(16(29)1
    4(8-23)25-27)9-15(28)13-3
    -1-2-6-24-13/h1-8,23H,9H2
    /b23-8-;
    BYGLKGASANHTOA-NYAPKIOYSA-N    		 [H]/N=C\C1=NN(C(=O)N(C1=O)CC(=O)c2ccccn2
    )c3ccc(c(c3)F)C(F)(F)F; Fc1cc(ccc1C(F)(F
    )F)N2N=C(C=N)C(=O)N(CC(=O)c3ccccn3)C2=O;
    c1ccnc(c1)C(=O)CN2C(=O)C(=NN(C2=O)c3ccc
    (c(c3)F)C(F)(F)F)C=N    		 2-(3-fluoro-4-(trifluoromethyl)phenyl)-6-(iminomethyl)-4-(2-oxo-2-(pyridin-2-yl)ethyl)-1,2,4-triazine-3,5(2H,4H)-dione
    13870 A1LX3 2 C20 H23 N InChI=1S/C20H23N/c1-21-14
    -6-12-20-13-11-15(16-7-2-
    4-9-18(16)20)17-8-3-5-10-
    19(17)20/h2-5,7-10,15,21H
    ,6,11-14H2,1H3/t15-,20+;
    QSLMDECMDJKHMQ-GSXCWMCISA-N    		 CNCCCC12CCC(c3c1cccc3)c4c2cccc4; CNCCC[C
    ]12CC[CH](c3ccccc13)c4ccccc24; CNCCC[C@@
    ]12CC[C@@H](c3ccccc13)c4ccccc24    		 ~{N}-methyl-3-(1-tetracyclo[6.6.2.0^{2,7}.0^{9,14}]hexadeca-2(7),3,5,9,11,13-hexaenyl)propan-1-amine;
    Maprotiline
    13871 A1LX4 4 C17 H21 N O InChI=1S/C17H21NO/c1-14-8
    -6-7-11-16(14)19-17(12-13
    -18-2)15-9-4-3-5-10-15/h3
    -11,17-18H,12-13H2,1-2H3/
    t17-/m1/s1;
    VHGCDTVCOLNTBX-QGZVFWFLSA-N    		 CNCC[CH](Oc1ccccc1C)c2ccccc2; CNCC[C@@H]
    (Oc1ccccc1C)c2ccccc2; Cc1ccccc1O[C@H](CC
    NC)c2ccccc2; Cc1ccccc1OC(CCNC)c2ccccc2    		 (3R)-N-methyl-3-(2-methylphenoxy)-3-phenyl-propan-1-amine;
    Atomoxetine
    13872 A1LX5 2 C16 H18 N2 InChI=1S/C16H18N2/c1-18-1
    0-14(12-6-3-2-4-7-12)13-8
    -5-9-16(17)15(13)11-18/h2
    -9,14H,10-11,17H2,1H3/t14
    -/m0/s1;
    XXPANQJNYNUNES-AWEZNQCLSA-N    		 CN1C[CH](c2ccccc2)c3cccc(N)c3C1; CN1C[C@
    @H](c2ccccc2)c3cccc(N)c3C1; CN1Cc2c(cccc
    2N)C(C1)c3ccccc3; CN1Cc2c(cccc2N)[C@@H](
    C1)c3ccccc3    		 (4S)-2-methyl-4-phenyl-3,4-dihydro-1H-isoquinolin-8-amine;
    Nomifensine
    13873 A1LX6 1 C17 H19 N O InChI=1S/C17H19NO/c1-18-1
    1-12-19-17(14-7-3-2-4-8-1
    4)16-10-6-5-9-15(16)13-18
    /h2-10,17H,11-13H2,1H3/t1
    7-/m0/s1;
    RGPDEAGGEXEMMM-KRWDZBQOSA-N    		 CN1CCOC(c2ccccc2C1)c3ccccc3; CN1CCO[CH](
    c2ccccc2)c3ccccc3C1; CN1CCO[C@@H](c2cccc
    c2)c3ccccc3C1; CN1CCO[C@H](c2ccccc2C1)c3
    ccccc3    		 (1S)-5-methyl-1-phenyl-1,3,4,6-tetrahydro-2,5-benzoxazocine;
    Nefopam
    13874 A1LX7 4 C25 H47 O13 P InChI=1S/C25H47O13P/c1-3-
    5-7-9-11-13-18(26)35-15-1
    7(37-19(27)14-12-10-8-6-4
    -2)16-36-39(33,34)38-25-2
    3(31)21(29)20(28)22(30)24
    (25)32/h17,20-25,28-32H,3
    -16H2,1-2H3,(H,33,34)/t17
    -,20-,21-,22+,23-,24-,25-
    /m1/s1;
    UPUKKDCTWWVPCJ-OZRWLNDDSA-N    		 CCCCCCCC(=O)OCC(COP(=O)(O)OC1C(C(C(C(C1O
    )O)O)O)O)OC(=O)CCCCCCC; CCCCCCCC(=O)OC[C
    @H](CO[P](O)(=O)O[C@@H]1[C@H](O)[C@H](O)
    [C@@H](O)[C@H](O)[C@H]1O)OC(=O)CCCCCCC;
    CCCCCCCC(=O)OC[CH](CO[P](O)(=O)O[CH]1[CH
    ](O)[CH](O)[CH](O)[CH](O)[CH]1O)OC(=O)CC
    CCCCC; CCCCCCCC(=O)OC[C@H](COP(=O)(O)OC1
    [C@@H]([C@H](C([C@H]([C@H]1O)O)O)O)O)OC(
    =O)CCCCCCC    		 [(2R)-2-octanoyloxy-3-[oxidanyl-[(2R,3R,5S,6R)-2,3,4,5,6-pentakis(oxidanyl)cyclohexyl]oxy-phosphoryl]oxy-propyl] octanoate
    13875 A1LXA 2 C6 H10 O5 InChI=1S/C6H10O5/c1-3-4(7
    )2-6(10,11-3)5(8)9/h3-4,7
    ,10H,2H2,1H3,(H,8,9)/t3-,
    4-,6-/m0/s1;
    YHDMJIUDFRWPAD-FKZODXBYSA-N    		 C[C@H]1[C@H](C[C@](O1)(C(=O)O)O)O; C[CH]
    1O[C](O)(C[CH]1O)C(O)=O; C[C@@H]1O[C@@](
    O)(C[C@@H]1O)C(O)=O; CC1C(CC(O1)(C(=O)O)
    O)O    		 L-2-keto-3-deoxyfuconate;
    (2~{S},4~{S},5~{S})-5-methyl-2,4-bis(oxidanyl)oxolane-2-carboxylic acid
    13876 A1LXB 2 C6 H8 O5 InChI=1S/C6H8O5/c1-3-4(7)
    2-6(10,11-3)5(8)9/h3,10H,
    2H2,1H3,(H,8,9)/t3-,6-/m0
    /s1;
    RVGZVGXMALCWOM-DZSWIPIPSA-N    		 C[C@H]1C(=O)C[C@](O1)(C(=O)O)O; CC1C(=O)
    CC(O1)(C(=O)O)O; C[CH]1O[C](O)(CC1=O)C(O
    )=O; C[C@@H]1O[C@@](O)(CC1=O)C(O)=O    		 L-2,4-diketo-3-deoxyfuconate;
    (2~{S},5~{S})-5-methyl-2-oxidanyl-4-oxidanylidene-oxolane-2-carboxylic acid
    13877 A1LXD 3 C5 H8 O5 InChI=1S/C5H8O5/c6-3-1-5(
    9,4(7)8)10-2-3/h3,6,9H,1-
    2H2,(H,7,8)/t3-,5-/m0/s1;
    DONPUMGGARYEMQ-UCORVYFPSA-N    		 O[C@@H]1CO[C@@](O)(C1)C(O)=O; C1C(COC1(C
    (=O)O)O)O; C1[C@@H](CO[C@@]1(C(=O)O)O)O;
    O[CH]1CO[C](O)(C1)C(O)=O    		 D-2-keto-3-deoxypentonate;
    (2~{S},4~{S})-2,4-bis(oxidanyl)oxolane-2-carboxylic acid
    13878 A1LXF 8 C11 H11 B F O5 InChI=1S/C11H11BFO5/c1-6(
    11(14)15)5-9-10-7(12(16,1
    7)18-9)3-2-4-8(10)13/h2-4
    ,9,16-17H,1,5H2,(H,14,15)
    /q-1/t9-/m1/s1;
    CCVJYJDJQZZSRS-SECBINFHSA-N    		 OC(=O)C(=C)C[CH]1O[B-](O)(O)c2cccc(F)c12
    ; [B-]1(c2cccc(c2C(O1)CC(=C)C(=O)O)F)(O)
    O; OC(=O)C(=C)C[C@H]1O[B-](O)(O)c2cccc(F
    )c12; [B-]1(c2cccc(c2[C@H](O1)CC(=C)C(=O
    )O)F)(O)O    		 2-[[(9R)-2-fluoranyl-7,7-bis(oxidanyl)-8-oxa-7-boranuidabicyclo[4.3.0]nona-1,3,5-trien-9-yl]methyl]prop-2-enoic acid
    13879 A1LXG 2 C14 H17 B N O6 InChI=1S/C14H17BNO6/c1-8(
    14(17)18)4-13-11-3-2-9(21
    -10-6-16-7-10)5-12(11)15(
    19,20)22-13/h2-3,5,10,13,
    16,19-20H,1,4,6-7H2,(H,17
    ,18)/q-1/t13-/m1/s1;
    JUFYVFSDLSYUPR-CYBMUJFWSA-N    		 [B-]1(c2cc(ccc2[C@H](O1)CC(=C)C(=O)O)OC3
    CNC3)(O)O; OC(=O)C(=C)C[CH]1O[B-](O)(O)c
    2cc(OC3CNC3)ccc12; OC(=O)C(=C)C[C@H]1O[B
    -](O)(O)c2cc(OC3CNC3)ccc12; [B-]1(c2cc(c
    cc2C(O1)CC(=C)C(=O)O)OC3CNC3)(O)O    		 2-[[(3~{R})-6-(azetidin-3-yloxy)-1,1-bis(oxidanyl)-3~{H}-2,1-benzoxaborol-1-ium-3-yl]methyl]prop-2-enoic acid
    13880 A1LXH 3 C18 H18 B O7 InChI=1S/C18H18BO7/c1-11(
    18(20)21)9-17-15-10-14(7-
    8-16(15)19(22,23)26-17)25
    -13-5-3-12(24-2)4-6-13/h3
    -8,10,17,22-23H,1,9H2,2H3
    ,(H,20,21)/q-1/t17-/m1/s1;
    LKZWSGRMMVRPIY-QGZVFWFLSA-N    		 [B-]1(c2ccc(cc2[C@H](O1)CC(=C)C(=O)O)Oc3
    ccc(cc3)OC)(O)O; COc1ccc(Oc2ccc3c(c2)[CH
    ](CC(=C)C(O)=O)O[B-]3(O)O)cc1; [B-]1(c2c
    cc(cc2C(O1)CC(=C)C(=O)O)Oc3ccc(cc3)OC)(O
    )O; COc1ccc(Oc2ccc3c(c2)[C@@H](CC(=C)C(O
    )=O)O[B-]3(O)O)cc1    		 2-[[(9~{R})-3-(4-methoxyphenoxy)-7,7-bis(oxidanyl)-8-oxa-7-boranuidabicyclo[4.3.0]nona-1(6),2,4-trien-9-yl]methyl]prop-2-enoic acid
    13881 A1LXL 5 C29 H50 O InChI=1S/C29H50O/c1-7-21(
    19(2)3)9-8-20(4)25-12-13-
    26-24-11-10-22-18-23(30)1
    4-16-28(22,5)27(24)15-17-
    29(25,26)6/h10,19-21,23-2
    7,30H,7-9,11-18H2,1-6H3/t
    20-,21-,23+,24+,25-,26+,2
    7+,28+,29-/m1/s1;
    KZJWDPNRJALLNS-VJSFXXLFSA-N    		 CC[C@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3
    CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
    )C(C)C; CC[C@H](CC[C@@H](C)[C@H]1CC[C@@H
    ]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@
    @H](C4)O)C)C)C(C)C; CC[CH](CC[CH](C)[CH]
    1CC[CH]2[CH]3CC=C4C[CH](O)CC[C]4(C)[CH]3
    CC[C]12C)C(C)C; CCC(CCC(C)C1CCC2C1(CCC3C
    2CC=C4C3(CCC(C4)O)C)C)C(C)C    		 Beta-Sitosterol;
    (3S,8S,9S,10R,13R,14S,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
    13882 A1LXN 0 C6 H7 N5 O InChI=1S/C6H7N5O/c1-2-8-3
    -4(9-2)10-6(7)11-5(3)12/h
    1H3,(H4,7,8,9,10,11,12);
    DJGMEMUXTWZGIC-UHFFFAOYSA-N    		 Cc1[nH]c2c(n1)C(=O)NC(=N2)N; Cc1[nH]c2N=
    C(N)NC(=O)c2n1    		 2-azanyl-8-methyl-1,9-dihydropurin-6-one
    13883 A1LXO 3 C27 H38 N2 O3 InChI=1S/C27H38N2O3/c1-21
    -8-12-25(13-9-21)32-19-5-
    17-29(18-16-22-6-3-2-4-7-
    22)24-11-14-26(28)23(20-2
    4)10-15-27(30)31/h8-9,11-
    14,20,22H,2-7,10,15-19,28
    H2,1H3,(H,30,31);
    HZQMXFAGAHDOBZ-UHFFFAOYSA-N    		 Cc1ccc(OCCCN(CCC2CCCCC2)c3ccc(N)c(CCC(O)
    =O)c3)cc1; Cc1ccc(cc1)OCCCN(CCC2CCCCC2)c
    3ccc(c(c3)CCC(=O)O)N    		 3-[2-azanyl-5-[2-cyclohexylethyl-[3-(4-methylphenoxy)propyl]amino]phenyl]propanoic acid
    13884 A1LXP 12 C40 H56 O2 InChI=1S/C40H56O2/c1-29(1
    7-13-19-31(3)21-23-37-33(
    5)25-35(41)27-39(37,7)8)1
    5-11-12-16-30(2)18-14-20-
    32(4)22-24-38-34(6)26-36(
    42)28-40(38,9)10/h11-25,3
    5-37,41-42H,26-28H2,1-10H
    3/b12-11+,17-13+,18-14+,2
    3-21+,24-22+,29-15+,30-16
    +,31-19+,32-20+/t35-,36+,
    37-/m0/s1;
    KBPHJBAIARWVSC-RGZFRNHPSA-N    		 CC(=CC=CC=C(C)C=CC=C(C)C=CC1=C(C)C[CH](O
    )CC1(C)C)C=CC=C(C)C=C[CH]2C(=C[CH](O)CC2
    (C)C)C; CC1=C(C(C[C@@H](C1)O)(C)C)/C=C/C
    (=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C
    /[C@H]2C(=C[C@@H](CC2(C)C)O)C)/C)/C; CC1
    =C(C(CC(C1)O)(C)C)C=CC(=CC=CC(=CC=CC=C(C
    )C=CC=C(C)C=CC2C(=CC(CC2(C)C)O)C)C)C; CC
    (=C\C=C\C=C(C)\C=C\C=C(C)\C=C\C1=C(C)C[C
    @@H](O)CC1(C)C)/C=C/C=C(C)/C=C/[C@H]2C(=
    C[C@H](O)CC2(C)C)C    		 Lutein;
    (3R,3'R,6'R)-beta,epsilon-Carotene-3,3'-diol;
    (1~{R})-3,5,5-trimethyl-4-[(1~{E},3~{E},5~{E},7~{E},9~{E},11~{E},13~{E},15~{E},17~{E})-3,7,12,16-tetramethyl-18-[(1~{R},4~{R})-2,6,6-trimethyl-4-oxidanyl-cyclohex-2-en-1-yl]octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-3-en-1-ol
    13885 A1LXQ 5 C17 H13 N O6 InChI=1S/C17H13NO6/c1-22-
    16(20)10-5-9(6-11(7-10)17
    (21)23-2)14-8-12-13(24-14
    )3-4-18-15(12)19/h3-8H,1-
    2H3,(H,18,19);
    RYAJKWVOTXPFPC-UHFFFAOYSA-N    		 COC(=O)c1cc(cc(c1)C(=O)OC)c2cc3c(o2)C=CN
    C3=O; COC(=O)c1cc(cc(c1)c2oc3C=CNC(=O)c3
    c2)C(=O)OC    		 dimethyl 5-(4-oxidanylidene-5~{H}-furo[3,2-c]pyridin-2-yl)benzene-1,3-dicarboxylate
    13886 A1LXR 1 C38 H77 N O3 InChI=1S/C38H77NO3/c1-3-5
    -7-9-11-13-15-17-18-19-20
    -22-24-26-28-30-32-34-38(
    42)39-36(35-40)37(41)33-3
    1-29-27-25-23-21-16-14-12
    -10-8-6-4-2/h36-37,40-41H
    ,3-35H2,1-2H3,(H,39,42)/t
    36-,37+/m0/s1;
    ZWAUSWHRQBSECP-PQQNNWGCSA-N    		 CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@@H
    ](CCCCCCCCCCCCCCC)O; CCCCCCCCCCCCCCCCCCC
    C(=O)N[C@@H](CO)[C@H](O)CCCCCCCCCCCCCCC;
    CCCCCCCCCCCCCCCCCCCC(=O)N[CH](CO)[CH](O
    )CCCCCCCCCCCCCCC; CCCCCCCCCCCCCCCCCCCC(=
    O)NC(CO)C(CCCCCCCCCCCCCCC)O    		 Cer(d18:0/20:0);
    N-(eicosanoyl)-dihydroceramide;
    N-(eicosanoyl)-sphinganine
    13887 A1LXS 0 C12 H14 F I N3 O6 P InChI=1S/C12H14FIN3O6P/c1
    -5-8-6(14)2-17(11(8)16-4-
    15-5)12-9(13)10(18)7(23-1
    2)3-22-24(19,20)21/h2,4,7
    ,9-10,12,18H,3H2,1H3,(H2,
    19,20,21)/t7-,9+,10-,12-/
    m1/s1;
    GLTADVOSHVFARN-DLYFRVTGSA-N    		 Cc1c2c(cn(c2ncn1)[C@H]3[C@H]([C@@H]([C@H
    ](O3)COP(=O)(O)O)O)F)I; Cc1c2c(cn(c2ncn1
    )C3C(C(C(O3)COP(=O)(O)O)O)F)I; Cc1ncnc2n
    (cc(I)c12)[CH]3O[CH](CO[P](O)(O)=O)[CH](
    O)[CH]3F; Cc1ncnc2n(cc(I)c12)[C@@H]3O[C@
    H](CO[P](O)(O)=O)[C@@H](O)[C@@H]3F    		 [(2~{R},3~{R},4~{S},5~{R})-4-fluoranyl-5-(5-iodanyl-4-methyl-pyrrolo[2,3-d]pyrimidin-7-yl)-3-oxidanyl-oxolan-2-yl]methyl dihydrogen phosphate
    13888 A1LXU 1 C14 H20 N4 O8 InChI=1S/C14H20N4O8/c1-6(
    20)2-18-9(23)4-17(3-7(21)
    11(24)8(22)5-19)12-10(18)
    13(25)16-14(26)15-12/h7-8
    ,11,19,21-22,24H,2-5H2,1H
    3,(H2,15,16,25,26)/t7-,8+
    ,11-/m0/s1;
    HUQODSLWOXPUOK-RNSXUZJQSA-N    		 CC(=O)CN1C(=O)CN(C[C@H](O)[C@H](O)[C@H](
    O)CO)C2=C1C(=O)NC(=O)N2; CC(=O)CN1C(=O)C
    N(C2=C1C(=O)NC(=O)N2)CC(C(C(CO)O)O)O; CC
    (=O)CN1C(=O)CN(C2=C1C(=O)NC(=O)N2)C[C@@H
    ]([C@@H]([C@@H](CO)O)O)O; CC(=O)CN1C(=O)
    CN(C[CH](O)[CH](O)[CH](O)CO)C2=C1C(=O)NC
    (=O)N2    		 5-(2-oxidanylidenepropyl)-8-[(2~{S},3~{S},4~{R})-2,3,4,5-tetrakis(oxidanyl)pentyl]-1,7-dihydropteridine-2,4,6-trione
    13889 A1LXV 1 C46 H55 N7 O7 S InChI=1S/C46H55N7O7S/c1-3
    3-43(41(49(4)47-33)32-60-
    36-19-17-35(18-20-36)51-2
    2-24-52(25-23-51)61(56,57
    )48(2)3)40-14-8-13-38-39(
    15-9-29-59-42-16-7-11-34-
    10-5-6-12-37(34)42)45(46(
    54)55)53(44(38)40)26-21-5
    0-27-30-58-31-28-50/h5-8,
    10-14,16-20H,9,15,21-32H2
    ,1-4H3,(H,54,55);
    XMVAWGSQPHFXKU-UHFFFAOYSA-N    		 Cc1c(c(n(n1)C)COc2ccc(cc2)N3CCN(CC3)S(=O
    )(=O)N(C)C)c4cccc5c4n(c(c5CCCOc6cccc7c6c
    ccc7)C(=O)O)CCN8CCOCC8; CN(C)[S](=O)(=O)
    N1CCN(CC1)c2ccc(OCc3n(C)nc(C)c3c4cccc5c(
    CCCOc6cccc7ccccc67)c(n(CCN8CCOCC8)c45)C(
    O)=O)cc2    		 A-1210477;
    1668553-26-1
    13890 A1LXW 1 C8 H8 O3 InChI=1S/C8H8O3/c1-5-4-6(
    8(10)11)2-3-7(5)9/h2-4,9H
    ,1H3,(H,10,11);
    LTFHNKUKQYVHDX-UHFFFAOYSA-N    		 Cc1cc(ccc1O)C(=O)O; Cc1cc(ccc1O)C(O)=O 3-methyl-4-oxidanyl-benzoic acid
    13891 A1LXX 3 C18 H38 N O2 InChI=1S/C18H37NO2/c1-4-5
    -6-7-8-9-10-11-12-13-16-1
    9(2,3)17-14-15-18(20)21/h
    4-17H2,1-3H3/p+1;
    ZFVNBVQBIZJUEY-UHFFFAOYSA-O    		 CCCCCCCCCCCC[N+](C)(C)CCCC(O)=O; CCCCCCC
    CCCCC[N+](C)(C)CCCC(=O)O    		 4-[dodecyl(dimethyl)-$l^{4}-azanyl]butanoic acid
    13892 A1LXY 1 C24 H28 N2 O3 InChI=1S/C24H28N2O3/c1-3-
    26(4-2)23(28)18-10-8-17(9
    -11-18)19-16-24(12-14-25-
    15-13-24)29-21-7-5-6-20(2
    7)22(19)21/h5-11,16,25,27
    H,3-4,12-15H2,1-2H3;
    OPIKUXLJQFYMSC-UHFFFAOYSA-N    		 CCN(CC)C(=O)c1ccc(cc1)C2=CC3(CCNCC3)Oc4c
    ccc(O)c24; CCN(CC)C(=O)c1ccc(cc1)C2=CC3(
    CCNCC3)Oc4c2c(ccc4)O    		 ~{N},~{N}-diethyl-4-(5-oxidanylspiro[chromene-2,4'-piperidine]-4-yl)benzamide
    13893 A1LY0 4 C53 H67 N9 O6 S2 InChI=1S/C53H67N9O6S2/c1-
    31-33(3)70-52-45(31)46-36
    -21-23-39(24-22-36)68-26-
    14-10-12-16-43(64)58-48(5
    3(5,6)7)51(67)61-29-38(63
    )27-42(61)50(66)57-40(35-
    17-19-37(20-18-35)47-32(2
    )55-30-69-47)15-11-8-9-13
    -25-54-44(65)28-41(56-46)
    49-60-59-34(4)62(49)52/h1
    7-24,30,38,40-42,48,63H,8
    -16,25-29H2,1-7H3,(H,54,6
    5)(H,57,66)(H,58,64)/t38-
    ,40+,41+,42+,48-/m1/s1;
    YABHYBSKVQYRGI-SVRJHHFNSA-N    		 Cc1c(sc-2c1C3=NC(CC(=O)NCCCCCCC(NC(=O)C4
    CC(CN4C(=O)C(NC(=O)CCCCCOc5ccc3cc5)C(C)(
    C)C)O)c6ccc(cc6)c7c(ncs7)C)c8n2c(nn8)C)C
    ; Cc1c(sc-2c1C3=N[C@@H](CC(=O)NCCCCCC[C@
    H](NC(=O)[C@@H]4C[C@H](CN4C(=O)[C@@H](NC
    (=O)CCCCCOc5ccc3cc5)C(C)(C)C)O)c6ccc(cc6
    )c7c(ncs7)C)c8n2c(nn8)C)C; Cc1sc2n3c(C)n
    nc3[CH]4CC(=O)NCCCCCC[CH](NC(=O)[CH]5C[C
    H](O)CN5C(=O)[CH](NC(=O)CCCCCOc6ccc(cc6)
    C(=N4)c2c1C)C(C)(C)C)c7ccc(cc7)c8scnc8C;
    Cc1sc2n3c(C)nnc3[C@@H]4CC(=O)NCCCCCC[C@
    H](NC(=O)[C@@H]5C[C@@H](O)CN5C(=O)[C@@H]
    (NC(=O)CCCCCOc6ccc(cc6)C(=N4)c2c1C)C(C)(
    C)C)c7ccc(cc7)c8scnc8C    		 SHD931
    13894 A1LY1 2 C32 H37 N5 O6 InChI=1S/C32H37N5O6/c1-33
    -32(40)37-14-10-25-19-29(
    28(21-27(25)37)42-18-17-4
    1-2)43-26-7-11-34-30(20-2
    6)35-31(39)24-5-3-22(4-6-
    24)23-8-12-36(13-9-23)15-
    16-38/h3-7,10-11,14,19-21
    ,23,38H,8-9,12-13,15-18H2
    ,1-2H3,(H,33,40)(H,34,35,
    39);
    IBHOLSBDZMIPPT-UHFFFAOYSA-N    		 CNC(=O)n1ccc2cc(Oc3ccnc(NC(=O)c4ccc(cc4)
    C5CCN(CCO)CC5)c3)c(OCCOC)cc12; CNC(=O)n1
    ccc2c1cc(c(c2)Oc3ccnc(c3)NC(=O)c4ccc(cc4
    )C5CCN(CC5)CCO)OCCOC    		 Tasurgratinib;
    E-7090
    13895 A1LY2 1 C9 H9 N3 InChI=1S/C9H9N3/c1-3-10-4
    -2-8(1)5-9-6-11-7-12-9/h1
    -4,6-7H,5H2,(H,11,12);
    DFVSGZHJSIEEQQ-UHFFFAOYSA-N    		 C(c1ccncc1)c2c[nH]cn2; c1cnccc1Cc2c[nH]c
    n2    		 4-(1H-imidazol-4-ylmethyl)pyridine
    13896 A1LY3 1 C13 H16 N2 O InChI=1S/C13H16N2O/c1-2-5
    -12(6-3-1)10-16-8-4-7-13-
    9-14-11-15-13/h1-3,5-6,9,
    11H,4,7-8,10H2,(H,14,15);
    WNWALBVQAAIULR-UHFFFAOYSA-N    		 c1ccc(cc1)COCCCc2cnc[nH]2; C(COCc1ccccc1
    )Cc2[nH]cnc2    		 5-(3-phenylmethoxypropyl)-1H-imidazole
    13897 A1LY4 2 C9 H15 N3 InChI=1S/C9H15N3/c1-3-10-
    4-2-8(1)5-9-6-11-7-12-9/h
    6-8,10H,1-5H2,(H,11,12);
    MCNGUYXRBCIGOV-UHFFFAOYSA-N    		 c1c([nH]cn1)CC2CCNCC2; C1CC(CCN1)Cc2[nH]
    cnc2    		 4-(1H-imidazol-5-ylmethyl)piperidine
    13898 A1LYA 0 C42 H82 N O8 P InChI=1S/C42H82NO8P/c1-6-
    8-10-12-14-16-18-20-21-23
    -25-27-29-31-33-35-42(45)
    51-40(39-50-52(46,47)49-3
    7-36-43(3,4)5)38-48-41(44
    )34-32-30-28-26-24-22-19-
    17-15-13-11-9-7-2/h17,19,
    40H,6-16,18,20-39H2,1-5H3
    /b19-17+/t40-/m1/s1;
    LJUDFFWSOQEQKW-NTUCYIKDSA-N    		 CCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCC
    CCC/C=C/CCCCCC)COP(=O)([O-])OCC[N+](C)(C
    )C; CCCCCCCCCCCCCCCCCC(=O)O[CH](COC(=O)C
    CCCCCCC=CCCCCCC)CO[P]([O-])(=O)OCC[N+](C
    )(C)C; CCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(
    =O)CCCCCCC\C=C\CCCCCC)CO[P]([O-])(=O)OCC
    [N+](C)(C)C; CCCCCCCCCCCCCCCCCC(=O)OC(CO
    C(=O)CCCCCCCC=CCCCCCC)COP(=O)([O-])OCC[N
    +](C)(C)C    		 [(2R)-3-[(E)-hexadec-9-enoyl]oxy-2-octadecanoyloxy-propyl] 2-(trimethylazaniumyl)ethyl phosphate
    13899 A1LYE 4 C11 H16 N4 O2 InChI=1S/C11H16N4O2/c1-6(
    2)9-11(17)14-8(10(16)15-9
    )3-7-4-12-5-13-7/h4-6,8-9
    H,3H2,1-2H3,(H,12,13)(H,1
    4,17)(H,15,16)/t8-,9-/m0/
    s1;
    CNEIXWVYFRHWEJ-IUCAKERBSA-N    		 CC(C)[CH]1NC(=O)[CH](Cc2c[nH]cn2)NC1=O;
    CC(C)C1C(=O)NC(C(=O)N1)Cc2c[nH]cn2; CC(C
    )[C@H]1C(=O)N[C@H](C(=O)N1)Cc2c[nH]cn2;
    CC(C)[C@@H]1NC(=O)[C@H](Cc2c[nH]cn2)NC1=
    O    		 (3~{S},6~{S})-3-(1~{H}-imidazol-4-ylmethyl)-6-propan-2-yl-piperazine-2,5-dione
    13900 A1LYF 4 C11 H14 N4 O2 InChI=1S/C11H14N4O2/c1-6(
    2)9-11(17)14-8(10(16)15-9
    )3-7-4-12-5-13-7/h3-6,9H,
    1-2H3,(H,12,13)(H,14,17)(
    H,15,16)/b8-3-/t9-/m0/s1;
    VFDJEJCELMPUBS-CHDHTGKKSA-N    		 CC(C)[C@H]1C(=O)N/C(=C\c2c[nH]cn2)/C(=O)
    N1; CC(C)[C@@H]1NC(=O)\C(NC1=O)=C\c2c[nH
    ]cn2; CC(C)C1C(=O)NC(=Cc2c[nH]cn2)C(=O)N
    1; CC(C)[CH]1NC(=O)C(NC1=O)=Cc2c[nH]cn2    		 (3~{Z},6~{S})-3-(1~{H}-imidazol-4-ylmethylidene)-6-propan-2-yl-piperazine-2,5-dione
    13901 A1LYJ 6 C12 H12 N2 O3 S InChI=1S/C12H12N2O3S/c1-1
    6-8-5-3-4-7(10(8)17-2)6-9
    -11(15)14-12(13)18-9/h3-6
    H,1-2H3,(H2,13,14,15)/b9-
    6+;
    GUZXOEURHZVATE-RMKNXTFCSA-N    		 [H]/N=C\1/NC(=O)/C(=C\c2cccc(c2OC)OC)/S1
    ; COc1cccc(C=C2SC(=N)NC2=O)c1OC; COc1ccc
    c(c1OC)C=C2C(=O)NC(=N)S2; COc1cccc(/C=C2
    /SC(=N)NC2=O)c1OC    		 (5E)-2-azanylidene-5-[(2,3-dimethoxyphenyl)methylidene]-1,3-thiazolidin-4-one
    13902 A1LYK 0 C17 H17 N O3 InChI=1S/C17H17NO3/c1-18(
    2)9-10-20-12-7-8-16-14(11
    -12)17(19)13-5-3-4-6-15(1
    3)21-16/h3-8,11H,9-10H2,1
    -2H3;
    ZMRHVXPPMFZZHV-UHFFFAOYSA-N    		 CN(C)CCOc1ccc2c(c1)C(=O)c3ccccc3O2; CN(C
    )CCOc1ccc2Oc3ccccc3C(=O)c2c1    		 2-[2-(dimethylamino)ethoxy]xanthen-9-one
    13903 A1LYL 0 C16 H19 N3 O InChI=1S/C16H19N3O/c1-11-
    16-14(6-7-17-11)13-5-4-12
    (10-15(13)18-16)20-9-8-19
    (2)3/h4-7,10,18H,8-9H2,1-
    3H3;
    RMAYMVOWWDYRGB-UHFFFAOYSA-N    		 CN(C)CCOc1ccc2c([nH]c3c(C)nccc23)c1; Cc1
    c2c(ccn1)c3ccc(cc3[nH]2)OCCN(C)C    		 ~{N},~{N}-dimethyl-2-[(1-methyl-9~{H}-pyrido[3,4-b]indol-7-yl)oxy]ethanamine
    13904 A1LYN 5 C10 H22 O3 InChI=1S/C10H22O3/c11-8-6
    -4-2-1-3-5-7-10(13)9-12/h
    10-13H,1-9H2/t10-/m0/s1;
    RHINSRUDDXGHLV-JTQLQIEISA-N    		 OCCCCCCCC[CH](O)CO; C(CCCCO)CCCC(CO)O; C
    (CCCCO)CCC[C@@H](CO)O; OCCCCCCCC[C@H](O)
    CO    		 (2S)-decane-1,2,10-triol
    13905 A1LYO 0 C58 H70 N26 O12 InChI=1S/C58H70N26O12/c1-
    77-21-29-17-35(77)51(89)6
    1-13-9-33(59)49(87)75-41-
    27-83(7)47(73-41)57(95)67
    -31-19-38(80(4)23-31)54(9
    2)64-16-12-44(86)70-40-26
    -82(6)46(72-40)56(94)66-3
    0-18-36(78(2)22-30)52(90)
    62-14-10-34(60)50(88)76-4
    2-28-84(8)48(74-42)58(96)
    68-32-20-37(79(3)24-32)53
    (91)63-15-11-43(85)69-39-
    25-81(5)45(71-39)55(93)65
    -29/h17-28,33-34H,9-16,59
    -60H2,1-8H3,(H,61,89)(H,6
    2,90)(H,63,91)(H,64,92)(H
    ,65,93)(H,66,94)(H,67,95)
    (H,68,96)(H,69,85)(H,70,8
    6)(H,75,87)(H,76,88)/t33-
    ,34-/m1/s1;
    QKAIZNHPQCMMDA-KKLWWLSJSA-N    		 Cn1cc2NC(=O)c3nc(NC(=O)CCNC(=O)c4cc(NC(=
    O)c5nc(NC(=O)[C@H](N)CCNC(=O)c6cc(NC(=O)
    c7nc(NC(=O)CCNC(=O)c8cc(NC(=O)c9nc(NC(=O
    )[C@H](N)CCNC(=O)c1c2)cn9C)cn8C)cn7C)cn6
    C)cn5C)cn4C)cn3C; Cn1cc2cc1C(=O)NCCC(C(=
    O)Nc3cn(c(n3)C(=O)Nc4cc(n(c4)C)C(=O)NCCC
    (=O)Nc5cn(c(n5)C(=O)Nc6cc(n(c6)C)C(=O)NC
    CC(C(=O)Nc7cn(c(n7)C(=O)Nc8cc(n(c8)C)C(=
    O)NCCC(=O)Nc9cn(c(n9)C(=O)N2)C)C)N)C)C)N
    ; Cn1cc2NC(=O)c3nc(NC(=O)CCNC(=O)c4cc(NC
    (=O)c5nc(NC(=O)[CH](N)CCNC(=O)c6cc(NC(=O
    )c7nc(NC(=O)CCNC(=O)c8cc(NC(=O)c9nc(NC(=
    O)[CH](N)CCNC(=O)c1c2)cn9C)cn8C)cn7C)cn6
    C)cn5C)cn4C)cn3C; Cn1cc2cc1C(=O)NCC[C@H]
    (C(=O)Nc3cn(c(n3)C(=O)Nc4cc(n(c4)C)C(=O)
    NCCC(=O)Nc5cn(c(n5)C(=O)Nc6cc(n(c6)C)C(=
    O)NCC[C@H](C(=O)Nc7cn(c(n7)C(=O)Nc8cc(n(
    c8)C)C(=O)NCCC(=O)Nc9cn(c(n9)C(=O)N2)C)C
    )N)C)C)N    		 (1^2Z,4^2Z,11^2Z,14^2Z,22^2Z,25^2Z,32^2Z,35^2Z,19R,40R)-1^1,4^1,11^1,14^1,22^1,25^1,32^1,35^1-octamethyl-2,5,9,12,15,20,23,26,30,33,36,41-dodecaoxo-1^1H,4^1H,11^1H,14^1H,22^1H,25^1H,32^1H,35^1H-3,6,10,13,16,21,24,27,31,34,37,42-dodecaaza-1(2,4),11,22,32(4,2)-tetraimidazola-4,14,25,35(4,2)-tetrapyrrolacyclodotetracontaphane-19,40-diaminium
    13906 A1LYQ 1 C21 H16 Cl N3 O5 InChI=1S/C21H16ClN3O5/c1-
    11-6-13(7-12(2)18(11)28-1
    0-17(26)27)19-24-16-9-23-
    21(25-20(16)30-19)29-15-5
    -3-4-14(22)8-15/h3-9H,10H
    2,1-2H3,(H,26,27);
    WRBZNIUFAKIIQG-UHFFFAOYSA-N    		 Cc1cc(cc(c1OCC(=O)O)C)c2nc3cnc(nc3o2)Oc4
    cccc(c4)Cl; Cc1cc(cc(C)c1OCC(O)=O)c2oc3n
    c(Oc4cccc(Cl)c4)ncc3n2    		 SAR247799;
    2-[4-[5-(3-chloranylphenoxy)-[1,3]oxazolo[5,4-d]pyrimidin-2-yl]-2,6-dimethyl-phenoxy]ethanoic acid
    13907 A1LYU 1 C25 H18 O4 InChI=1S/C25H18O4/c1-15-1
    4-20(26)29-24-18(15)12-13
    -19-22(24)21(16-8-4-2-5-9
    -16)25(28-19)23(27)17-10-
    6-3-7-11-17/h2-14,23,27H,
    1H3/t23-/m0/s1;
    YVAAPHRLEUACEA-QHCPKHFHSA-N    		 CC1=CC(=O)Oc2c1ccc3oc([CH](O)c4ccccc4)c(
    c5ccccc5)c23; CC1=CC(=O)Oc2c1ccc3c2c(c(o
    3)C(c4ccccc4)O)c5ccccc5; CC1=CC(=O)Oc2c1
    ccc3oc([C@@H](O)c4ccccc4)c(c5ccccc5)c23;
    CC1=CC(=O)Oc2c1ccc3c2c(c(o3)[C@H](c4ccc
    cc4)O)c5ccccc5    		 4-methyl-8-[(S)-oxidanyl(phenyl)methyl]-9-phenyl-furo[2,3-h]chromen-2-one
    13908 A1LYV 1 C17 H13 F3 N2 O6 InChI=1S/C17H13F3N2O6/c18
    -17(19,20)28-10-6-4-9(5-7
    -10)11-2-1-3-12(21-11)15(
    25)22-13(16(26)27)8-14(23
    )24/h1-7,13H,8H2,(H,22,25
    )(H,23,24)(H,26,27)/t13-/
    m0/s1;
    TUTOXIPIHTUWDS-ZDUSSCGKSA-N    		 OC(=O)C[CH](NC(=O)c1cccc(n1)c2ccc(OC(F)(
    F)F)cc2)C(O)=O; OC(=O)C[C@H](NC(=O)c1ccc
    c(n1)c2ccc(OC(F)(F)F)cc2)C(O)=O; c1cc(nc
    (c1)C(=O)N[C@@H](CC(=O)O)C(=O)O)c2ccc(cc
    2)OC(F)(F)F; c1cc(nc(c1)C(=O)NC(CC(=O)O)
    C(=O)O)c2ccc(cc2)OC(F)(F)F    		 (2~{S})-2-[[6-[4-(trifluoromethyloxy)phenyl]pyridin-2-yl]carbonylamino]butanedioic acid
    13909 A1LYZ 1 C22 H31 N3 O6 InChI=1S/C22H31N3O6/c1-14
    (2)10-19(21(28)24-17(12-2
    6)11-16-8-9-23-20(16)27)2
    5-22(29)31-13-15-4-6-18(3
    0-3)7-5-15/h4-7,12,14,16-
    17,19H,8-11,13H2,1-3H3,(H
    ,23,27)(H,24,28)(H,25,29)
    /t16-,17-,19-/m0/s1;
    HCIPLFOANXSFSY-LNLFQRSKSA-N    		 CC(C)C[C@@H](C(=O)N[C@@H](C[C@@H]1CCNC1=
    O)C=O)NC(=O)OCc2ccc(cc2)OC; COc1ccc(COC(
    =O)N[CH](CC(C)C)C(=O)N[CH](C[CH]2CCNC2=O
    )C=O)cc1; COc1ccc(COC(=O)N[C@@H](CC(C)C)
    C(=O)N[C@@H](C[C@@H]2CCNC2=O)C=O)cc1; CC
    (C)CC(C(=O)NC(CC1CCNC1=O)C=O)NC(=O)OCc2c
    cc(cc2)OC    		 (4-methoxyphenyl)methyl ~{N}-[(2~{S})-4-methyl-1-oxidanylidene-1-[[(2~{S})-1-oxidanylidene-3-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]propan-2-yl]amino]pentan-2-yl]carbamate
    13910 A1LZ2 4 C37 H57 N4 O2 InChI=1S/C37H56N4O2/c1-6-
    7-25-41(27-14-10-22-33(41
    )37(43)39-35-30(4)19-16-2
    0-31(35)5)26-13-8-11-23-4
    0-24-12-9-21-32(40)36(42)
    38-34-28(2)17-15-18-29(34
    )3/h15-20,32-33H,6-14,21-
    27H2,1-5H3,(H-,38,39,42,4
    3)/p+1/t32-,33-,41+/m0/s1;
    LDTYQAIXDFBLCF-JHWKUKDKSA-O    		 CCCC[N+]1(CCCCCN2CCCC[CH]2C(=O)Nc3c(C)cc
    cc3C)CCCC[CH]1C(=O)Nc4c(C)cccc4C; CCCC[N
    @@+]1(CCCCCN2CCCC[C@H]2C(=O)Nc3c(C)cccc3
    C)CCCC[C@H]1C(=O)Nc4c(C)cccc4C; CCCC[N+]
    1(CCCCC1C(=O)Nc2c(cccc2C)C)CCCCCN3CCCCC3
    C(=O)Nc4c(cccc4C)C; CCCC[N@+]1(CCCC[C@H]
    1C(=O)Nc2c(cccc2C)C)CCCCCN3CCCC[C@H]3C(=
    O)Nc4c(cccc4C)C    		 (1~{R},2~{S})-1-butyl-~{N}-(2,6-dimethylphenyl)-1-[5-[(2~{S})-2-[(2,6-dimethylphenyl)carbamoyl]piperidin-1-yl]pentyl]piperidin-1-ium-2-carboxamide
    13911 A1LZ3 0 C14 H25 N5 O8 P InChI=1S/C14H25N5O8P/c15-
    9-4-6-19(14(18-9)17-5-2-1
    -3-10(16)20)13-12(22)11(2
    1)8(27-13)7-26-28(23,24)2
    5/h4,6,8,11-13,21-22H,1-3
    ,5,7H2,(H2,16,20)(H3,15,1
    7,18)(H2,23,24,25)/p+1/t8
    -,11-,12-,13-/m1/s1;
    SABJJGCQRBWSOB-HUXSOILUSA-O    		 Nc1cc[n]([C@@H]2O[C@H](CO[P](O)(O)=O)[C@
    @H](O)[C@H]2O)c(NCCCCC([NH2+])=O)n1; Nc1
    cc[n]([CH]2O[CH](CO[P](O)(O)=O)[CH](O)[C
    H]2O)c(NCCCCC([NH2+])=O)n1; C1=C(N=C([N]
    (=C1)C2C(C(C(O2)COP(=O)(O)O)O)O)NCCCCC(=
    O)[NH2+])N; C1=C(N=C([N](=C1)[C@H]2[C@@H
    ]([C@@H]([C@H](O2)COP(=O)(O)O)O)O)NCCCCC
    (=O)[NH2+])N    		 [(2~{R},3~{S},4~{R},5~{R})-5-[4-azanyl-2-[(5-azanyl-5-oxidanylidene-pentyl)amino]pyrimidin-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methyl dihydrogen phosphite
    13912 A1LZ5 2 C28 H31 N3 O InChI=1S/C28H31N3O/c1-19-
    6-10-22(31-16-14-30(2)15-
    17-31)18-24(19)27(32)29-2
    8(12-13-28)25-11-9-21-8-7
    -20-4-3-5-23(25)26(20)21/
    h3-6,9-11,18H,7-8,12-17H2
    ,1-2H3,(H,29,32);
    OZFSYRYXVDORMK-UHFFFAOYSA-N    		 CN1CCN(CC1)c2ccc(C)c(c2)C(=O)NC3(CC3)c4c
    cc5CCc6cccc4c56; Cc1ccc(cc1C(=O)NC2(CC2)
    c3ccc4c5c3cccc5CC4)N6CCN(CC6)C    		 ~{N}-[1-(1,2-dihydroacenaphthylen-5-yl)cyclopropyl]-2-methyl-5-(4-methylpiperazin-1-yl)benzamide
    13913 A1LZ6 1 C32 H36 N4 O3 InChI=1S/C32H36N4O3/c1-20
    -7-8-21(36-18-22(19-36)35
    -15-13-31(2,39)14-16-35)1
    7-25(20)29(37)33-32(11-12
    -32)26-9-10-27-28-23(26)5
    -4-6-24(28)30(38)34(27)3/
    h4-10,17,22,39H,11-16,18-
    19H2,1-3H3,(H,33,37);
    IHUOWXQOCOSXSU-UHFFFAOYSA-N    		 Cc1ccc(cc1C(=O)NC2(CC2)c3ccc4c5c3cccc5C(
    =O)N4C)N6CC(C6)N7CCC(CC7)(C)O; CN1C(=O)c
    2cccc3c(ccc1c23)C4(CC4)NC(=O)c5cc(ccc5C)
    N6CC(C6)N7CCC(C)(O)CC7    		 2-methyl-~{N}-[1-(1-methyl-2-oxidanylidene-benzo[cd]indol-6-yl)cyclopropyl]-5-[3-(4-methyl-4-oxidanyl-piperidin-1-yl)azetidin-1-yl]benzamide
    13914 A1LZ7 2 C30 H35 N3 O InChI=1S/C30H35N3O/c1-4-3
    2-16-17-33(19-21(32)3)24-
    12-8-20(2)26(18-24)29(34)
    31-30(14-15-30)27-13-11-2
    3-10-9-22-6-5-7-25(27)28(
    22)23/h5-8,11-13,18,21H,4
    ,9-10,14-17,19H2,1-3H3,(H
    ,31,34)/t21-/m0/s1;
    CVNXPJQPKSLBEK-NRFANRHFSA-N    		 CCN1CCN(C[C@@H]1C)c2ccc(C)c(c2)C(=O)NC3(
    CC3)c4ccc5CCc6cccc4c56; CCN1CCN(C[CH]1C)
    c2ccc(C)c(c2)C(=O)NC3(CC3)c4ccc5CCc6cccc
    4c56; CCN1CCN(C[C@@H]1C)c2ccc(c(c2)C(=O)
    NC3(CC3)c4ccc5c6c4cccc6CC5)C; CCN1CCN(CC
    1C)c2ccc(c(c2)C(=O)NC3(CC3)c4ccc5c6c4ccc
    c6CC5)C    		 ~{N}-[1-(1,2-dihydroacenaphthylen-5-yl)cyclopropyl]-5-[(3~{S})-4-ethyl-3-methyl-piperazin-1-yl]-2-methyl-benzamide
    13915 A1LZ8 2 C28 H28 N4 O2 InChI=1S/C28H28N4O2/c1-16
    -6-7-19(32-14-17-12-18(15
    -32)29-17)13-22(16)26(33)
    30-28(10-11-28)23-8-9-24-
    25-20(23)4-3-5-21(25)27(3
    4)31(24)2/h3-9,13,17-18,2
    9H,10-12,14-15H2,1-2H3,(H
    ,30,33)/t17-,18+;
    NSNJCLUPOYTRHK-HDICACEKSA-N    		 Cc1ccc(cc1C(=O)NC2(CC2)c3ccc4c5c3cccc5C(
    =O)N4C)N6C[C@H]7C[C@@H](C6)N7; CN1C(=O)c
    2cccc3c(ccc1c23)C4(CC4)NC(=O)c5cc(ccc5C)
    N6C[CH]7C[CH](C6)N7; CN1C(=O)c2cccc3c(cc
    c1c23)C4(CC4)NC(=O)c5cc(ccc5C)N6C[C@H]7C
    [C@@H](C6)N7; Cc1ccc(cc1C(=O)NC2(CC2)c3c
    cc4c5c3cccc5C(=O)N4C)N6CC7CC(C6)N7    		 5-[(1~{R},5~{S})-3,6-diazabicyclo[3.1.1]heptan-3-yl]-2-methyl-~{N}-[1-(1-methyl-2-oxidanylidene-benzo[cd]indol-6-yl)cyclopropyl]benzamide
    13916 A1LZA 28 C24 H26 N4 O InChI=1S/C24H26N4O/c1-18-
    7-5-6-10-20(18)16-27-13-1
    4-28-22-11-12-26(15-19-8-
    3-2-4-9-19)17-21(22)23(29
    )25-24(27)28/h2-10H,11-17
    H2,1H3;
    CPQVAKZHOMXNHY-UHFFFAOYSA-N    		 Cc1ccccc1CN2CCN3C4=C(CN(CC4)Cc5ccccc5)C(
    =O)N=C23; Cc1ccccc1CN2CCN3C2=NC(=O)C4=C3
    CCN(C4)Cc5ccccc5    		 5-[(2-methylphenyl)methyl]-11-(phenylmethyl)-2,5,7,11-tetrazatricyclo[7.4.0.0^{2,6}]trideca-1(9),6-dien-8-one
    13917 A1LZJ 1 C26 H23 F N6 InChI=1S/C26H23FN6/c1-16-
    2-4-17(5-3-16)22-23(18-6-
    7-19(15-28)21(27)14-18)32
    -26(25-24(22)30-10-11-31-
    25)33-12-8-20(29)9-13-33/
    h2-7,10-11,14,20H,8-9,12-
    13,29H2,1H3;
    BISBXLFNGMDQKO-UHFFFAOYSA-N    		 Cc1ccc(cc1)c2c(nc(N3CCC(N)CC3)c4nccnc24)
    c5ccc(C#N)c(F)c5; Cc1ccc(cc1)c2c3c(c(nc2
    c4ccc(c(c4)F)C#N)N5CCC(CC5)N)nccn3    		 4-[5-(4-azanylpiperidin-1-yl)-8-(4-methylphenyl)pyrido[3,4-b]pyrazin-7-yl]-2-fluoranyl-benzenecarbonitrile
    13918 A1LZM 175 C55 H70 Mg N4 O6 InChI=1S/C55H71N4O6.Mg/c1
    -13-39-34(7)41-29-46-48(3
    8(11)60)36(9)43(57-46)27-
    42-35(8)40(52(58-42)50-51
    (55(63)64-12)54(62)49-37(
    10)44(59-53(49)50)28-45(3
    9)56-41)23-24-47(61)65-26
    -25-33(6)22-16-21-32(5)20
    -15-19-31(4)18-14-17-30(2
    )3;/h13,19,25,27-30,32,34
    -35,40,51H,14-18,20-24,26
    H2,1-12H3,(H-,56,57,58,59
    ,60,62);/q-1;+2/p-1/b31-1
    9+,33-25+,39-13+;/t32-,34
    ?,35?,40?,51-;/m1./s1;
    CEXNNVAXOSZTBM-NEIICFFNSA-M    		 C/C=C/1\C(C2=Cc3c(c(c4n3[Mg]56[N]2=C1C=C
    7N5C8=C([C@H](C(=O)C8=C7C)C(=O)OC)C9=[N]
    6C(=C4)C(C9CCC(=O)OC/C=C(\C)/CCC[C@H](C)
    CC/C=C(\C)/CCCC(C)C)C)C)C(=O)C)C; COC(=O
    )[CH]1C(=O)C2=C(C)C3=CC4=NC(=Cc5n6[Mg][N
    ]3C2=C1C7=NC(=Cc6c(C)c5C(C)=O)[CH](C)[CH
    ]7CCC(=O)OCC=C(C)CCC[CH](C)CCC=C(C)CCCC(
    C)C)[CH](C)C4=CC; CC=C1C(C2=Cc3c(c(c4n3[
    Mg]56[N]2=C1C=C7N5C8=C(C(C(=O)C8=C7C)C(=
    O)OC)C9=[N]6C(=C4)C(C9CCC(=O)OCC=C(C)CCC
    C(C)CCC=C(C)CCCC(C)C)C)C)C(=O)C)C; COC(=
    O)[C@H]1C(=O)C2=C(C)C3=CC4=NC(=Cc5n6[Mg]
    [N@@]3C2=C1C7=NC(=Cc6c(C)c5C(C)=O)[C@H](
    C)[C@@H]7CCC(=O)OC\C=C(/C)CCC[C@H](C)CC\
    C=C(/C)CCCC(C)C)[C@@H](C)\C4=C/C    		 Trans-Geranyl Bacteriochlorophyll B
    13919 A1LZO 2 C10 H10 N2 O6 InChI=1S/C10H10N2O6/c13-8
    -2-1-6(3-7(8)12(17)18)4-9
    (14)11-5-10(15)16/h1-3,13
    H,4-5H2,(H,11,14)(H,15,16
    );
    GTYVYDYXIPPDBJ-UHFFFAOYSA-N    		 OC(=O)CNC(=O)Cc1ccc(O)c(c1)[N](=O)=O; c1
    cc(c(cc1CC(=O)NCC(=O)O)N(=O)=O)O    		 2-[2-(3-nitro-4-oxidanyl-phenyl)ethanoylamino]ethanoic acid
    13920 A1LZP 4 C55 H72 N4 O6 InChI=1S/C55H72N4O6/c1-13
    -39-34(7)41-29-46-48(38(1
    1)60)36(9)43(57-46)27-42-
    35(8)40(52(58-42)50-51(55
    (63)64-12)54(62)49-37(10)
    44(59-53(49)50)28-45(39)5
    6-41)23-24-47(61)65-26-25
    -33(6)22-16-21-32(5)20-15
    -19-31(4)18-14-17-30(2)3/
    h13,19,25,27-30,32,34-35,
    40,51,57,59H,14-18,20-24,
    26H2,1-12H3/b31-19+,33-25
    -,39-13+,41-29-,42-27-,43
    -27-,44-28-,45-28-,46-29-
    ,52-50-/t32-,34?,35?,40?,
    51-/m1/s1;
    GITBURVOIOOMIM-KBVICSHCSA-N    		 COC(=O)[CH]1C(=O)c2c(C)c3[nH]c2c1c4nc(cc
    5[nH]c(cc6nc(c3)C(=CC)[CH]6C)c(C(C)=O)c5
    C)[CH](C)[CH]4CCC(=O)OCC=C(C)CCC[CH](C)C
    CC=C(C)CCCC(C)C; CC=C1c2cc3c(c4c([nH]3)c
    (c5nc(cc6c(c(c([nH]6)cc(n2)C1C)C(=O)C)C)
    C(C5CCC(=O)OCC=C(C)CCCC(C)CCC=C(C)CCCC(C
    )C)C)C(C4=O)C(=O)OC)C; COC(=O)[C@H]1C(=O
    )c2c(C)c3[nH]c2c1c4nc(cc5[nH]c(cc6nc(c3)
    C(=C/C)/[C@H]6C)c(C(C)=O)c5C)[C@@H](C)[C
    @H]4CCC(=O)OC/C=C(/C)CCC[C@H](C)CC\C=C(/
    C)CCCC(C)C; C/C=C\1/c2/cc\3/c(c4c([nH]3)
    c(c5n/c(c\c6c(c(c([nH]6)/cc(\n2)/C1C)C(=
    O)C)C)/C(C5CCC(=O)OC/C=C(/C)\CCC[C@H](C)
    CC/C=C(\C)/CCCC(C)C)C)[C@H](C4=O)C(=O)OC
    )C    		 Trans-Geranyl Bacteriopheophytin B
    13921 A1LZQ 16 C55 H70 Mg N4 O6 InChI=1S/C55H71N4O6.Mg/c1
    -13-39-34(7)41-29-46-48(3
    8(11)60)36(9)43(57-46)27-
    42-35(8)40(52(58-42)50-51
    (55(63)64-12)54(62)49-37(
    10)44(59-53(49)50)28-45(3
    9)56-41)23-24-47(61)65-26
    -25-33(6)22-16-21-32(5)20
    -15-19-31(4)18-14-17-30(2
    )3;/h13,19,25,27-30,32,34
    -35,39-40,51H,1,14-18,20-
    24,26H2,2-12H3,(H-,56,57,
    58,59,60,62);/q-1;+2/p-1/
    t32?,34-,35+,39-,40+,51-;
    /m1./s1;
    FQBSMLYJYBYPGF-CZXYOYAHSA-M    		 COC(=O)[C@H]1C(=O)C2=C(C)C3=CC4=NC(=Cc5n
    6[Mg][N@@]3C2=C1C7=NC(=Cc6c(C)c5C(C)=O)[
    C@@H](C)[C@@H]7CCC(=O)OCC=C(C)CCCC(C)CCC
    =C(C)CCCC(C)C)[C@H](C)[C@H]4C=C; COC(=O)
    [CH]1C(=O)C2=C(C)C3=CC4=NC(=Cc5n6[Mg][N]
    3C2=C1C7=NC(=Cc6c(C)c5C(C)=O)[CH](C)[CH]
    7CCC(=O)OCC=C(C)CCCC(C)CCC=C(C)CCCC(C)C)
    [CH](C)[CH]4C=C; Cc1c2n3c(c1C(=O)C)C=C4C
    (C(C5=[N]4[Mg]36[N]7=C(C(C(C7=C2)C)CCC(=
    O)OCC=C(C)CCCC(C)CCC=C(C)CCCC(C)C)C8=C9N
    6C(=C5)C(=C9C(=O)C8C(=O)OC)C)C=C)C; Cc1c
    2n3c(c1C(=O)C)C=C4[C@@H]([C@H](C5=[N]4[M
    g]36[N]7=C([C@H]([C@@H](C7=C2)C)CCC(=O)O
    CC=C(C)CCCC(C)CCC=C(C)CCCC(C)C)C8=C9N6C(
    =C5)C(=C9C(=O)[C@@H]8C(=O)OC)C)C=C)C    		 Trans-Geranyl 8-vinyl-bacteriochlorophyll B
    13922 A1LZS 2 C23 H26 N4 O4 InChI=1S/C23H26N4O4/c1-2-
    19-20(21(24)27-23(25)26-1
    9)31-14-4-3-13-30-18-11-9
    -16(10-12-18)15-5-7-17(8-
    6-15)22(28)29/h5-12H,2-4,
    13-14H2,1H3,(H,28,29)(H4,
    24,25,26,27);
    BZWMZSPIVLREMK-UHFFFAOYSA-N    		 CCc1nc(N)nc(N)c1OCCCCOc2ccc(cc2)c3ccc(cc
    3)C(O)=O; CCc1c(c(nc(n1)N)N)OCCCCOc2ccc(
    cc2)c3ccc(cc3)C(=O)O    		 4-[4-[4-[2,4-bis(azanyl)-6-ethyl-pyrimidin-5-yl]oxybutoxy]phenyl]benzoic acid
    13923 A1LZT 2 C22 H24 N4 O4 InChI=1S/C22H24N4O4/c1-2-
    18-19(20(23)26-22(24)25-1
    8)30-13-3-12-29-17-10-8-1
    5(9-11-17)14-4-6-16(7-5-1
    4)21(27)28/h4-11H,2-3,12-
    13H2,1H3,(H,27,28)(H4,23,
    24,25,26);
    ORJSMNCGGWKWPM-UHFFFAOYSA-N    		 CCc1c(c(nc(n1)N)N)OCCCOc2ccc(cc2)c3ccc(c
    c3)C(=O)O; CCc1nc(N)nc(N)c1OCCCOc2ccc(cc
    2)c3ccc(cc3)C(O)=O    		 4-[4-[3-[2,4-bis(azanyl)-6-ethyl-pyrimidin-5-yl]oxypropoxy]phenyl]benzoic acid
    13924 A1LZU 1 C13 H21 O5 P InChI=1S/C13H21O5P/c1-9(2
    )11-6-5-7-12(10(3)4)13(11
    )17-8-18-19(14,15)16/h5-7
    ,9-10H,8H2,1-4H3,(H2,14,1
    5,16);
    QVNNONOFASOXQV-UHFFFAOYSA-N    		 CC(C)c1cccc(c1OCOP(=O)(O)O)C(C)C; CC(C)c
    1cccc(C(C)C)c1OCO[P](O)(O)=O    		 [2,6-di(propan-2-yl)phenoxy]methyl dihydrogen phosphate
    13925 A1LZV 1 C44 H81 N3 O15 P2 InChI=1S/C44H81N3O15P2/c1
    -3-5-7-9-11-13-15-17-19-2
    1-23-25-27-29-39(48)57-33
    -36(60-40(49)30-28-26-24-
    22-20-18-16-14-12-10-8-6-
    4-2)34-58-63(53,54)62-64(
    55,56)59-35-37-41(50)42(5
    1)43(61-37)47-32-31-38(45
    )46-44(47)52/h31-32,36-37
    ,41-43,50-51H,3-30,33-35H
    2,1-2H3,(H,53,54)(H,55,56
    )(H2,45,46,52)/t36-,37-,4
    1-,42-,43-/m1/s1;
    ITYHVANGBZMQML-BQUKFSKHSA-N    		 CCCCCCCCCCCCCCCC(=O)OC[CH](CO[P](O)(=O)O
    [P](O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O)N2C
    =CC(=NC2=O)N)OC(=O)CCCCCCCCCCCCCCC; CCCC
    CCCCCCCCCCCC(=O)OC[C@H](CO[P](O)(=O)O[P]
    (O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N
    2C=CC(=NC2=O)N)OC(=O)CCCCCCCCCCCCCCC; CC
    CCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OP(=
    O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=
    CC(=NC2=O)N)O)O)OC(=O)CCCCCCCCCCCCCCC; C
    CCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OP(=O)(
    O)OCC1C(C(C(O1)N2C=CC(=NC2=O)N)O)O)OC(=O
    )CCCCCCCCCCCCCCC    		 Cdp-DG(16:0/16:0);
    1,2-dihexadecanoyl-sn-glycero-3-cytidine-5'-diphosphate;
    [(2~{R})-3-[[[(2~{R},3~{S},4~{R},5~{R})-5-(4-azanyl-2-oxidanylidene-pyrimidin-1-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxy-2-hexadecanoyloxy-propyl] hexadecanoate
    13926 A1M 4 C8 H11 B N5 O7 P S InChI=1S/C8H11BN5O7PS/c15
    -9(21-22(16,17)18)5-10-23
    (19,20)7-3-1-6(2-4-7)8-11
    -13-14-12-8/h1-4,10,15H,5
    H2,(H2,16,17,18)(H,11,12,
    13,14);
    UHAQVSCTKPIBDM-UHFFFAOYSA-N    		 B(CNS(=O)(=O)c1ccc(cc1)c2[nH]nnn2)(O)OP(
    =O)(O)O; OB(CN[S](=O)(=O)c1ccc(cc1)c2[nH
    ]nnn2)O[P](O)(O)=O    		 phosphonooxy-[[[4-(1~{H}-1,2,3,4-tetrazol-5-yl)phenyl]sulfonylamino]methyl]borinic acid
    13927 A1N
    CHEMBL4098877    		 6 C21 H25 N5 O2 InChI=1S/C21H25N5O2/c1-13
    -10-26(11-14(2)27-13)19-9
    -18(22-12-23-19)20-16-8-1
    5(28-21(3)6-7-21)4-5-17(1
    6)24-25-20/h4-5,8-9,12-14
    H,6-7,10-11H2,1-3H3,(H,24
    ,25)/t13-,14+;
    ATUUNJCZCOMUKD-OKILXGFUSA-N    		 C[C@@H]1CN(C[C@@H](O1)C)c2cc(ncn2)c3c4cc
    (ccc4[nH]n3)OC5(CC5)C; CC1CN(CC(O1)C)c2c
    c(ncn2)c3c4cc(ccc4[nH]n3)OC5(CC5)C; C[C@
    H]1CN(C[C@@H](C)O1)c2cc(ncn2)c3n[nH]c4cc
    c(OC5(C)CC5)cc34; C[CH]1CN(C[CH](C)O1)c2
    cc(ncn2)c3n[nH]c4ccc(OC5(C)CC5)cc34    		 (2~{R},6~{S})-2,6-dimethyl-4-[6-[5-(1-methylcyclopropyl)oxy-1~{H}-indazol-3-yl]pyrimidin-4-yl]morpholine
    13928 A1O
    ZINC000008840608    		 3 C20 H24 N2 O3 S InChI=1S/C20H24N2O3S/c1-3
    -12-22-19-10-9-18(13-17(1
    9)8-11-20(22)23)21-26(24,
    25)14-16-6-4-15(2)5-7-16/
    h4-7,9-10,13,21H,3,8,11-1
    2,14H2,1-2H3;
    IVHKSUMLZQXFPR-UHFFFAOYSA-N    		 CCCN1C(=O)CCc2cc(N[S](=O)(=O)Cc3ccc(C)cc
    3)ccc12; O=S(=O)(Nc1ccc2c(c1)CCC(=O)N2CC
    C)Cc3ccc(cc3)C; CCCN1c2ccc(cc2CCC1=O)NS(
    =O)(=O)Cc3ccc(cc3)C    		 Quinabactin;
    1-(4-methylphenyl)-N-(2-oxo-1-propyl-1,2,3,4-tetrahydroquinolin-6-yl)methanesulfonamide
    13929 A1P 0 C10 H14 N5 O5 P InChI=1S/C10H14N5O5P/c11-
    10-12-2-5-9(14-10)15(4-13
    -5)8-1-6(16)7(20-8)3-19-2
    1(17)18/h2,4,6-8,16,21H,1
    ,3H2,(H,17,18)(H2,11,12,1
    4)/t6-,7+,8+/m0/s1;
    XHZLYOLDUZBSPU-XLPZGREQSA-N    		 c1c2c(nc(n1)N)n(cn2)C3CC(C(O3)COP(=O)O)O
    ; Nc1ncc2ncn([C@H]3C[C@H](O)[C@@H](CO[P@
    H](O)=O)O3)c2n1; c1c2c(nc(n1)N)n(cn2)[C@
    H]3C[C@@H]([C@H](O3)CO[P@@H](=O)O)O; Nc1
    ncc2ncn([CH]3C[CH](O)[CH](CO[PH](O)=O)O3
    )c2n1; O=P(O)OCC3OC(n2cnc1cnc(nc12)N)CC3
    O    		 9-{2-DEOXY-5-O-[HYDROXY(OXIDO)PHOSPHINO]-BETA-L-ERYTHRO-PENTOFURANOSYL}-9H-PURIN-2-AMINE
    13930 A1Q
    ZINC000098208622    		 5 C8 H16 O7 InChI=1S/C8H16O7/c1-14-8-
    6(13)4(11)5(12)7(15-8)3(1
    0)2-9/h3-13H,2H2,1H3/t3-,
    4-,5-,6-,7+,8-/m0/s1;
    GJUAFBSAJCBGRU-IHKZFYOVSA-N    		 OC1C(O)C(O)C(OC1OC)C(O)CO; CO[CH]1O[CH](
    [CH](O)CO)[CH](O)[CH](O)[CH]1O; CO[C@@H]
    1[C@H]([C@H]([C@@H]([C@H](O1)[C@H](CO)O)
    O)O)O; COC1C(C(C(C(O1)C(CO)O)O)O)O; CO[C
    @H]1O[C@H]([C@@H](O)CO)[C@@H](O)[C@H](O)
    [C@@H]1O    		 methyl L-glycero-alpha-D-manno-heptopyranoside;
    ALPHA-METHYL HEPTOPYRANOSE;
    methyl L-glycero-alpha-D-manno-heptoside;
    methyl L-glycero-D-manno-heptoside;
    methyl L-glycero-manno-heptoside
    13931 A1R
    CHEMBL1230692
    ZINC000016052290    		 23 C15 H24 N6 O12 P2 InChI=1S/C15H24N6O12P2/c1
    6-13-9-14(19-4-18-13)21(5
    -20-9)15-12(25)11(24)8(32
    -15)3-31-35(28,29)33-34(2
    6,27)30-2-6-10(23)7(22)1-
    17-6/h4-8,10-12,15,17,22-
    25H,1-3H2,(H,26,27)(H,28,
    29)(H2,16,18,19)/t6-,7+,8
    -,10-,11-,12-,15-/m1/s1;
    NDQDTBCXPOIQGT-UHNJQBFTSA-N    		 O=P(O)(OCC1NCC(O)C1O)OP(=O)(O)OCC4OC(n3c
    nc2c(ncnc23)N)C(O)C4O; c1nc(c2c(n1)n(cn2
    )[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)
    (O)O[P@@](=O)(O)OC[C@@H]4[C@H]([C@H](CN4
    )O)O)O)O)N; c1nc(c2c(n1)n(cn2)C3C(C(C(O3
    )COP(=O)(O)OP(=O)(O)OCC4C(C(CN4)O)O)O)O)
    N; Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=
    O)O[P](O)(=O)OC[CH]4NC[CH](O)[CH]4O)[CH]
    (O)[CH]3O; Nc1ncnc2n(cnc12)[C@@H]3O[C@H]
    (CO[P@@](O)(=O)O[P@](O)(=O)OC[C@H]4NC[C@
    H](O)[C@@H]4O)[C@@H](O)[C@H]3O    		 5'-O-[(S)-{[(S)-{[(2R,3R,4S)-3,4-DIHYDROXYPYRROLIDIN-2-YL]METHOXY}(HYDROXY)PHOSPHORYL]OXY}(HYDROXY)PHOSPHORYL]ADENOSINE
    13932 A1S 1 C26 H46 N7 O16 P3 S InChI=1S/C26H46N7O16P3S/c
    1-15(2)6-9-53-10-8-28-17(
    34)5-7-29-24(37)21(36)26(
    3,4)12-46-52(43,44)49-51(
    41,42)45-11-16-20(48-50(3
    8,39)40)19(35)25(47-16)33
    -14-32-18-22(27)30-13-31-
    23(18)33/h13-16,19-21,25,
    35-36H,5-12H2,1-4H3,(H,28
    ,34)(H,29,37)(H,41,42)(H,
    43,44)(H2,27,30,31)(H2,38
    ,39,40)/t16-,19-,20-,21+,
    25-/m1/s1;
    LBQVQRQFDUVUCX-MJQNIGQHSA-N    		 CC(C)CCSCCNC(=O)CCNC(=O)[C@@H](C(C)(C)CO
    P(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C
    @@H](O1)n2cnc3c2ncnc3N)O)OP(=O)(O)O)O; C
    C(C)CCSCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO
    [P](O)(=O)O[P](O)(=O)OC[C@H]1O[C@H]([C@H
    ](O)[C@@H]1O[P](O)(O)=O)n2cnc3c(N)ncnc23
    ; C(SCCNC(CCNC(C(C(COP(OP(OCC3C(OP(O)(O)
    =O)C(O)C(n1cnc2c(ncnc12)N)O3)(O)=O)(O)=O
    )(C)C)O)=O)=O)CC(C)C; CC(C)CCSCCNC(=O)CC
    NC(=O)[CH](O)C(C)(C)CO[P](O)(=O)O[P](O)(
    =O)OC[CH]1O[CH]([CH](O)[CH]1O[P](O)(O)=O
    )n2cnc3c(N)ncnc23; CC(C)CCSCCNC(=O)CCNC(
    =O)C(C(C)(C)COP(=O)(O)OP(=O)(O)OCC1C(C(C
    (O1)n2cnc3c2ncnc3N)O)OP(=O)(O)O)O    		 isopentyl-Coenzyme A;
    isopentyl-CoA
    13933 A1T
    ZINC000038527089    		 1 C41 H49 N5 O2 InChI=1S/C41H49N5O2/c1-2-
    3-5-10-32-14-21-39(43-29-
    32)41(48)46(38-22-27-44(2
    8-23-38)31-37-11-6-7-24-4
    2-37)30-33-12-15-34(16-13
    -33)35-17-19-36(20-18-35)
    40(47)45-25-8-4-9-26-45/h
    6-7,11-21,24,29,38H,2-5,8
    -10,22-23,25-28,30-31H2,1
    H3;
    RBZSSVVTHOATHE-UHFFFAOYSA-N    		 CCCCCc1ccc(nc1)C(=O)N(Cc2ccc(cc2)c3ccc(c
    c3)C(=O)N4CCCCC4)C5CCN(CC5)Cc6ccccn6; O=
    C(N1CCCCC1)c2ccc(cc2)c3ccc(cc3)CN(C(=O)c
    4ncc(cc4)CCCCC)C6CCN(Cc5ncccc5)CC6    		 5-PENTYL-N-{[4'-(PIPERIDIN-1-YLCARBONYL)BIPHENYL-4-YL]METHYL}-N-[1-(PYRIDIN-2-YLMETHYL)PIPERIDIN-4-YL]PYRIDINE-2-CARBOXAMIDE
    13934 A1U
    ZINC000014448309    		 6 C6 H8 N2 O InChI=1S/C6H8N2O/c1-4-3-7
    -6(9)5(2)8-4/h3H,1-2H3,(H
    ,7,9);
    AJYKJVCIKQEVCF-UHFFFAOYSA-N    		 c1c(C)nc(c(n1)O)C; Cc1cnc(O)c(C)n1; Cc1c
    nc(c(n1)C)O    		 3,5-dimethylpyrazin-2-ol
    13935 A1V 1 C20 H12 N6 O4 S4 InChI=1S/C20H12N6O4S4/c21
    -3-14-22-11(5-31-14)18-24
    -10(4-33-18)15-8(16-25-12
    (6-32-16)19(27)28)1-2-9(2
    3-15)17-26-13(7-34-17)20(
    29)30/h1-2,4-7H,3,21H2,(H
    ,27,28)(H,29,30);
    YMFHXIFIYXCKLO-UHFFFAOYSA-N    		 c1cc(nc(c1c2nc(cs2)C(=O)O)c3csc(n3)c4csc
    (n4)CN)c5nc(cs5)C(=O)O; c2(nc(c1nc(CN)sc
    1)sc2)c3c(ccc(n3)c4nc(cs4)C(=O)O)c5scc(C
    (O)=O)n5; NCc1scc(n1)c2scc(n2)c3nc(ccc3c
    4scc(n4)C(O)=O)c5scc(n5)C(O)=O    		 2,2'-(6-(2'-(aminomethyl)-[2,4'-bithiazol]-4-yl)pyridine-2,5-diyl)bis(thiazole-4-carboxylic acid)
    13936 A1W 1 C23 H19 Cl N2 O InChI=1S/C23H19ClN2O/c24-
    16-20(27)26-23(19-14-8-3-
    9-15-19)21(17-10-4-1-5-11
    -17)22(25-26)18-12-6-2-7-
    13-18/h1-15,21,23H,16H2/t
    21-,23-/m0/s1;
    KRLGZQHRFNNZBX-GMAHTHKFSA-N    		 ClCC(=O)N1N=C([CH]([CH]1c2ccccc2)c3ccccc
    3)c4ccccc4; ClCC(=O)N1N=C([C@@H]([C@@H]1
    c2ccccc2)c3ccccc3)c4ccccc4; c1ccc(cc1)C2
    C(N(N=C2c3ccccc3)C(=O)CCl)c4ccccc4; O=C(
    CCl)N1N=C(c2ccccc2)C(C1c1ccccc1)c1ccccc1
    ; c1ccc(cc1)[C@@H]2[C@@H](N(N=C2c3ccccc3
    )C(=O)CCl)c4ccccc4    		 2-chloro-1-[(4R,5R)-3,4,5-triphenyl-4,5-dihydro-1H-pyrazol-1-yl]ethan-1-one
    13937 A1X
    ZINC000098208623    		 0 C10 H20 N2 O4 InChI=1S/C10H20N2O4/c1-4-
    16-10(15)8(13)5-9(14)12(1
    1)6-7(2)3/h7-8,13H,4-6,11
    H2,1-3H3/t8-/m0/s1;
    GRBPPFREWIWFIU-QMMMGPOBSA-N    		 CCOC(=O)[CH](O)CC(=O)N(N)CC(C)C; CCOC(=O
    )[C@H](CC(=O)N(CC(C)C)N)O; CCOC(=O)[C@@H
    ](O)CC(=O)N(N)CC(C)C; CCOC(=O)C(CC(=O)N(
    CC(C)C)N)O; O=C(N(N)CC(C)C)CC(O)C(=O)OCC    		 ethyl (2S)-2-hydroxy-4-[1-(2-methylpropyl)hydrazino]-4-oxobutanoate
    13938 A1Y
    CHEMBL1500542
    ZINC000019117525    		 2 C12 H15 N3 O InChI=1S/C12H15N3O/c1-9-7
    -10(2)14-12(11(9)8-13)15-
    3-5-16-6-4-15/h7H,3-6H2,1
    -2H3;
    LUTZBWBXBMVIOV-UHFFFAOYSA-N    		 Cc1cc(nc(c1C#N)N2CCOCC2)C; Cc1cc(C)c(C#N
    )c(n1)N2CCOCC2; N2(c1c(C#N)c(C)cc(C)n1)C
    COCC2    		 4,6-dimethyl-2-(morpholin-4-yl)pyridine-3-carbonitrile
    13939 A1Z
    CHEMBL3646221
    DB12255
    ZINC000117532869    		 3 C14 H11 Cl N2 O4 InChI=1S/C14H11ClN2O4/c15
    -10-3-1-2-8(4-10)9-5-11(1
    8)13(16-6-9)14(21)17-7-12
    (19)20/h1-6,18H,7H2,(H,17
    ,21)(H,19,20);
    JGRXMPYUTJLTKT-UHFFFAOYSA-N    		 OC(=O)CNC(=O)c1ncc(cc1O)c2cccc(Cl)c2; c1
    cc(cc(c1)Cl)c2cc(c(nc2)C(=O)NCC(=O)O)O    		 Vadadustat;
    GSK128863
    13940 A20
    CHEMBL149082
    DB06527
    ZINC000001529636    		 1 C3 H9 N O3 S InChI=1S/C3H9NO3S/c4-2-1-
    3-8(5,6)7/h1-4H2,(H,5,6,7
    );
    SNKZJIOFVMKAOJ-UHFFFAOYSA-N    		 C(CN)CS(=O)(=O)O; O=S(=O)(O)CCCN; NCCC[S
    ](O)(=O)=O    		 3-aminopropane-1-sulfonic acid
    13941 A21
    CHEMBL218006
    DB07310
    ZINC000014953779    		 4 C13 H12 F4 N2 O S InChI=1S/C13H12F4N2OS/c1-
    7(8-5-3-4-6-9(8)14)18-11-
    19-10(20)12(2,21-11)13(15
    ,16)17/h3-7H,1-2H3,(H,18,
    19,20)/t7-,12-/m0/s1;
    KNHNFKZUNFPPQE-MADCSZMMSA-N    		 C[CH](NC1=NC(=O)[C](C)(S1)C(F)(F)F)c2ccc
    cc2F; O=C1N=C(SC1(C)C(F)(F)F)NC(c2ccccc2
    F)C; C[C@H](NC1=NC(=O)[C@](C)(S1)C(F)(F)
    F)c2ccccc2F; CC(c1ccccc1F)NC2=NC(=O)C(S2
    )(C)C(F)(F)F; C[C@@H](c1ccccc1F)NC2=NC(=
    O)[C@@](S2)(C)C(F)(F)F    		 (5S)-2-{[(1S)-1-(2-fluorophenyl)ethyl]amino}-5-methyl-5-(trifluoromethyl)-1,3-thiazol-4(5H)-one
    13942 A22
    ZINC000098208624    		 1 C20 H27 N10 O16 P3 InChI=1S/C20H27N10O16P3/c
    21-15-9-17(25-3-23-15)29(
    5-27-9)19-13(33)11(31)7(4
    3-19)1-41-48(37,38)46-49(
    39,40)42-2-8-12(32)14(45-
    47(34,35)36)20(44-8)30-6-
    28-10-16(22)24-4-26-18(10
    )30/h3-8,11-14,19-20,31-3
    3H,1-2H2,(H,37,38)(H,39,4
    0)(H2,21,23,25)(H2,22,24,
    26)(H2,34,35,36)/t7-,8-,1
    1-,12-,13-,14-,19-,20-/m1
    /s1;
    JRSFRHPGKHPNEL-XPWFQUROSA-N    		 c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C
    @H](O3)CO[P@](=O)(O)O[P@](=O)(O)OC[C@@H]
    4[C@H]([C@H]([C@@H](O4)n5cnc6c5ncnc6N)OP
    (=O)(O)O)O)O)O)N; c1nc(c2c(n1)n(cn2)C3C(
    C(C(O3)COP(=O)(O)OP(=O)(O)OCC4C(C(C(O4)n
    5cnc6c5ncnc6N)OP(=O)(O)O)O)O)O)N; Nc1ncn
    c2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)
    (=O)OC[CH]4O[CH]([CH](O[P](O)(O)=O)[CH]4
    O)n5cnc6c(N)ncnc56)[CH](O)[CH]3O; O=P(O)
    (OCC3OC(n1c2ncnc(N)c2nc1)C(O)C3O)OP(=O)(
    O)OCC6OC(n5cnc4c(ncnc45)N)C(OP(=O)(O)O)C
    6O; Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P@@
    ](O)(=O)O[P@@](O)(=O)OC[C@H]4O[C@H]([C@H
    ](O[P](O)(O)=O)[C@@H]4O)n5cnc6c(N)ncnc56
    )[C@@H](O)[C@H]3O    		 [(2R,3S,4R,5R)-5-(6-AMINO-9H-PURIN-9-YL)-3,4-DIHYDROXYTETRAHYDROFURAN-2-YL]METHYL [(2R,3R,4R,5R)-5-(6-AMINO-9H-PURIN-9-YL)-3-HYDROXY-4-(PHOSPHONOOXY)TETRAHYDROFURAN-2-YL]METHYL DIHYDROGEN DIPHOSPHATE;
    2'-PHOSPHATE BIS(ADENOSINE)-5'-DIPHOSPHATE
    13943 A23
    CHEMBL1230695
    ZINC000013776853    		 0 C10 H13 N5 O9 P2 InChI=1S/C10H13N5O9P2/c11
    -8-5-9(13-2-12-8)15(3-14-
    5)10-7-6(23-26(19,20)24-7
    )4(22-10)1-21-25(16,17)18
    /h2-4,6-7,10H,1H2,(H,19,2
    0)(H2,11,12,13)(H2,16,17,
    18)/t4-,6-,7-,10-/m1/s1;
    HJMBCNJTGVMDOA-KQYNXXCUSA-N    		 c1nc(c2c(n1)n(cn2)[C@H]3[C@H]4[C@@H]([C@
    H](O3)COP(=O)(O)O)O[P@@](=O)(O4)O)N; Nc1
    ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(O)=O)[C
    H]4O[P](O)(=O)O[CH]34; c1nc(c2c(n1)n(cn2
    )C3C4C(C(O3)COP(=O)(O)O)OP(=O)(O4)O)N; N
    c1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(O)
    =O)[C@H]4O[P@@](O)(=O)O[C@@H]34; O=P1(OC
    2C(OC(C2O1)COP(=O)(O)O)n3c4ncnc(N)c4nc3)
    O    		 ADENOSINE-5'-PHOSPHATE-2',3'-CYCLIC PHOSPHATE
    13944 A24
    ZINC000015623492    		 6 C19 H27 N3 O10 InChI=1S/C19H27N3O10/c23-
    10-14-15(24)16(25)17(26)1
    9(32-14)31-13-8-11(7-12(9
    -13)22(28)29)18(27)20-1-2
    -21-3-5-30-6-4-21/h7-9,14
    -17,19,23-26H,1-6,10H2,(H
    ,20,27)/t14-,15+,16+,17-,
    19+/m1/s1;
    WUPHPSHNWMGIKP-RDHIYWLCSA-N    		 c1c(cc(cc1[N+](=O)[O-])OC2C(C(C(C(O2)CO)
    O)O)O)C(=O)NCCN3CCOCC3; [O-][N+](=O)c3cc
    (OC1OC(C(O)C(O)C1O)CO)cc(C(=O)NCCN2CCOCC
    2)c3; c1c(cc(cc1[N+](=O)[O-])O[C@@H]2[C@
    @H]([C@H]([C@H]([C@H](O2)CO)O)O)O)C(=O)N
    CCN3CCOCC3; OC[C@H]1O[C@H](Oc2cc(cc(c2)[
    N+]([O-])=O)C(=O)NCCN3CCOCC3)[C@H](O)[C@
    @H](O)[C@H]1O; OC[CH]1O[CH](Oc2cc(cc(c2)
    [N+]([O-])=O)C(=O)NCCN3CCOCC3)[CH](O)[CH
    ](O)[CH]1O    		 (3-NITRO-5-(2-MORPHOLIN-4-YL-ETHYLAMINOCARBONYL)PHENYL)-GALACTOPYRANOSIDE;
    BMSC-0011
    13945 A25
    CHEMBL223512
    DB07311
    ZINC000014958160    		 1 C16 H17 Cl N4 O3 InChI=1S/C16H17ClN4O3/c17
    -11-4-5-13-12(8-11)19-16(
    22)21-14-9-18-10-15(20-14
    )24-7-3-1-2-6-23-13/h4-5,
    8-10H,1-3,6-7H2,(H2,19,20
    ,21,22);
    JRSWWYITYIOHOP-UHFFFAOYSA-N    		 c1cc2c(cc1Cl)NC(=O)Nc3cncc(n3)OCCCCCO2;
    Clc1ccc2OCCCCCOc3cncc(NC(=O)Nc2c1)n3; Cl
    c3cc2c(OCCCCCOc1nc(cnc1)NC(=O)N2)cc3    		 18-CHLORO-11,12,13,14-TETRAHYDRO-1H,10H-8,4-(AZENO)-9,15,1,3,6-BENZODIOXATRIAZACYCLOHEPTADECIN-2-ONE;
    7-CHLORO-11,17-DIOXA-2,4,20,22-TETRAAZA-TRICYCLO[16.3.1.0*5,10*]DOCOSA-1(22),5(10),6,8,18,20-HEXAEN-3-ONE
    13946 A26
    CHEMBL973
    DB08880
    ZINC000013512456    		 2 C12 H9 F3 N2 O2 InChI=1S/C12H9F3N2O2/c1-7
    (18)10(6-16)11(19)17-9-4-
    2-8(3-5-9)12(13,14)15/h2-
    5,18H,1H3,(H,17,19)/b10-7
    -;
    UTNUDOFZCWSZMS-YFHOEESVSA-N    		 C/C(=C(\C#N)/C(=O)Nc1ccc(cc1)C(F)(F)F)/O
    ; CC(O)=C(C#N)C(=O)Nc1ccc(cc1)C(F)(F)F;
    CC(/O)=C(C#N)/C(=O)Nc1ccc(cc1)C(F)(F)F;
    O=C(Nc1ccc(cc1)C(F)(F)F)C(/C#N)=C(\O)C;
    CC(=C(C#N)C(=O)Nc1ccc(cc1)C(F)(F)F)O    		 (2Z)-2-cyano-3-hydroxy-N-[4-(trifluoromethyl)phenyl]but-2-enamide;
    ANTIPROLIFERATIVE AGENT A771726
    13947 A27
    CHEMBL1093745
    ZINC000044460264    		 1 C23 H21 N3 O2 InChI=1S/C23H21N3O2/c1-2-
    6-22(28)24-23-20-13-18(15
    -7-4-3-5-8-15)19(14-21(20
    )25-26-23)16-9-11-17(27)1
    2-10-16/h3-5,7-14,27H,2,6
    H2,1H3,(H2,24,25,26,28);
    KYYOHACAJWYNOT-UHFFFAOYSA-N    		 CCCC(=O)Nc1c2cc(c(cc2[nH]n1)c3ccc(cc3)O)
    c4ccccc4; CCCC(=O)Nc1n[nH]c2cc(c3ccc(O)c
    c3)c(cc12)c4ccccc4    		 N-[6-(4-hydroxyphenyl)-5-phenyl-1H-indazol-3-yl]butanamide
    13948 A28
    CHEMBL1091788
    ZINC000044460265    		 1 C17 H15 F2 N3 O InChI=1S/C17H15F2N3O/c1-2
    -6-13(23)20-17-12-9-11(10
    -7-4-3-5-8-10)14(18)15(19
    )16(12)21-22-17/h3-5,7-9H
    ,2,6H2,1H3,(H2,20,21,22,2
    3);
    TZFLUWBMBJLZQO-UHFFFAOYSA-N    		 CCCC(=O)Nc1c2cc(c(c(c2[nH]n1)F)F)c3ccccc
    3; CCCC(=O)Nc1n[nH]c2c(F)c(F)c(cc12)c3cc
    ccc3    		 N-(6,7-difluoro-5-phenyl-1H-indazol-3-yl)butanamide
    13949 A29
    CHEMBL1230698    		 1 C8 H6 O4 InChI=1S/C8H6O4/c9-6-3-1-
    2-5(4-6)7(10)8(11)12/h1-4
    ,9H,(H,11,12);
    NBDYDHVCTKPDRI-UHFFFAOYSA-N    		 O=C(c1cc(O)ccc1)C(=O)O; c1cc(cc(c1)O)C(=
    O)C(=O)O; OC(=O)C(=O)c1cccc(O)c1    		 2-(3-HYDROXYPHENYL)-2-OXO-ETHANOIC ACID
    13950 A2B
    ZINC000584905495    		 2 C5 H10 B O7 InChI=1S/C5H10BO7/c7-2-5-
    4(3(8)1-11-5)12-6(9,10)13
    -5/h3-4,7-10H,1-2H2/q-1/t
    3-,4+,5+/m0/s1;
    HLBKGCVZIOGTKY-VPENINKCSA-N    		 OC[C]12OC[CH](O)[CH]1O[B-](O)(O)O2; OCC2
    1C(O[B-](O1)(O)O)C(O)CO2; OC[C@]12OC[C@H
    ](O)[C@H]1O[B-](O)(O)O2; [B-]1(O[C@@H]2[
    C@H](CO[C@@]2(O1)CO)O)(O)O; [B-]1(OC2C(C
    OC2(O1)CO)O)(O)O    		 L-xylulofuranose-1,2-borate
    13951 A2C 2 C18 H20 N6 O2 InChI=1S/C18H20N6O2/c19-1
    7(20)11-1-3-15(25)13(7-11
    )9-23-5-6-24-10-14-8-12(1
    8(21)22)2-4-16(14)26/h1-4
    ,7-10,25-26H,5-6H2,(H3,19
    ,20)(H3,21,22);
    YUJGWDWOHQDFJV-UHFFFAOYSA-N    		 NC(=N)c1ccc(O)c(C=NCCN=Cc2cc(ccc2O)C(N)=
    N)c1; c1cc(c(cc1C(=N)N)C=NCCN=Cc2cc(ccc2
    O)C(=N)N)O; [H]/N=C(\N)/c1cc(c(cc1)O)C=N
    CCN=Cc2c(ccc(c2)/C(=N\[H])/N)O    		 3,3'-[ethane-1,2-diylbis(nitrilomethylylidene)]bis(4-hydroxybenzenecarboximidamide)
    13952 A2D
    ZINC000024852723    		 1 C20 H26 N10 O13 P2 InChI=1S/C20H26N10O13P2/c
    21-15-9-17(25-3-23-15)29(
    5-27-9)19-13(33)11(31)7(4
    1-19)1-39-44(35,36)43-45(
    37,38)40-2-8-12(32)14(34)
    20(42-8)30-6-28-10-16(22)
    24-4-26-18(10)30/h3-8,11-
    14,19-20,31-34H,1-2H2,(H,
    35,36)(H,37,38)(H2,21,23,
    25)(H2,22,24,26)/t7-,8-,1
    1-,12-,13-,14-,19-,20-/m1
    /s1;
    AKDJDUXNKGWGAZ-XPWFQUROSA-N    		 Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P@](O)(
    =O)O[P@](O)(=O)OC[C@H]4O[C@H]([C@H](O)[C
    @@H]4O)n5cnc6c(N)ncnc56)[C@@H](O)[C@H]3O
    ; O=P(O)(OCC3OC(n1c2ncnc(N)c2nc1)C(O)C3O
    )OP(=O)(O)OCC6OC(n5cnc4c(ncnc45)N)C(O)C6
    O; c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]
    ([C@H](O3)CO[P@@](=O)(O)O[P@@](=O)(O)OC[
    C@@H]4[C@H]([C@H]([C@@H](O4)n5cnc6c5ncnc
    6N)O)O)O)O)N; c1nc(c2c(n1)n(cn2)C3C(C(C(
    O3)COP(=O)(O)OP(=O)(O)OCC4C(C(C(O4)n5cnc
    6c5ncnc6N)O)O)O)O)N; Nc1ncnc2n(cnc12)[CH
    ]3O[CH](CO[P](O)(=O)O[P](O)(=O)OC[CH]4O[
    CH]([CH](O)[CH]4O)n5cnc6c(N)ncnc56)[CH](
    O)[CH]3O    		 BIS{[(2R,3S,4R,5R)-5-(6-AMINO-9H-PURIN-9-YL)-3,4-DIHYDROXYTETRAHYDROFURAN-2-YL]METHYL} DIHYDROGEN DIPHOSPHATE;
    BIS(ADENOSINE)-5'-DIPHOSPHATE
    13953 A2E
    DB04615
    ZINC000012504438    		 2 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-/m0/s1;
    ROTFGKJJMRTWBD-MHZLTWQESA-N    		 c1ccc2c(c1)c(c3c(n2)CCCC3)NCCCCCCCCCCN[C
    @H]4CCCC5=C4C=CC(=O)N5; c1ccc2c(c1)c(c3c
    (n2)CCCC3)NCCCCCCCCCCNC4CCCC5=C4C=CC(=O)
    N5; O=C1NC2=C(C=C1)[CH](CCC2)NCCCCCCCCCC
    Nc3c4CCCCc4nc5ccccc35; O=C1C=CC2=C(N1)CC
    CC2NCCCCCCCCCCNc3c5ccccc5nc4c3CCCC4; O=C
    1NC2=C(C=C1)[C@H](CCC2)NCCCCCCCCCCNc3c4C
    CCCc4nc5ccccc35    		 (5S)-5-{[10-(1,2,3,4-TETRAHYDROACRIDIN-9-YLAMINO)DECYL]AMINO}-5,6,7,8-TETRAHYDROQUINOLIN-2(1H)-ONE;
    (S)-N-9 -(1 ,2 ,3 ,4 -TETRAHYDROACRIDINYL)-N'-5 -[5 ,6 ,7 ,8 -TETRAHYDRO-2'(1'H)-QUINOLINONYL]-1,10-DIAMINODECANE;
    (S)-TACRINE(10)-HUPYRIDONE
    13954 A2F
    CHEMBL580404
    ZINC000001641355    		 3 C5 H4 F N5 InChI=1S/C5H4FN5/c6-5-10-
    3(7)2-4(11-5)9-1-8-2/h1H,
    (H3,7,8,9,10,11);
    WKMPTBDYDNUJLF-UHFFFAOYSA-N    		 Nc1nc(F)nc2nc[nH]c12; Fc1nc(c2c(n1)ncn2)
    N; c1[nH]c2c(nc(nc2n1)F)N    		 2-fluoroadenine;
    2-fluoro-7H-purin-6-amine
    13955 A2G
    CHEMBL1230702
    DB03567
    ZINC000002562219    		 0 C8 H15 N O6 InChI=1S/C8H15NO6/c1-3(11
    )9-5-7(13)6(12)4(2-10)15-
    8(5)14/h4-8,10,12-14H,2H2
    ,1H3,(H,9,11)/t4-,5-,6+,7
    -,8+/m1/s1;
    OVRNDRQMDRJTHS-CBQIKETKSA-N    		 CC(=O)N[C@@H]1[C@H]([C@H]([C@H](O[C@@H]1
    O)CO)O)O; CC(=O)N[CH]1[CH](O)O[CH](CO)[C
    H](O)[CH]1O; CC(=O)N[C@H]1[C@@H](O)O[C@H
    ](CO)[C@H](O)[C@@H]1O; O=C(NC1C(O)C(O)C(
    OC1O)CO)C; CC(=O)NC1C(C(C(OC1O)CO)O)O    		 2-acetamido-2-deoxy-alpha-D-galactopyranose;
    N-acetyl-alpha-D-galactosamine;
    2-acetamido-2-deoxy-alpha-D-galactose;
    2-acetamido-2-deoxy-D-galactose;
    2-acetamido-2-deoxy-galactose;
    N-ACETYL-2-DEOXY-2-AMINO-GALACTOSE
    13956 A2H 4 C20 H22 B Cl N6 O9 P InChI=1S/C20H24BClN6O9P/c
    1-2-32-10-4-3-9(22)13-11(
    5-23)35-21(14(10)13)36-16
    -12(6-33-38(29,30)31)34-2
    0(17(16)37-21)28-8-27-15-
    18(24)25-7-26-19(15)28/h3
    -4,7-8,11-12,16-17,20H,2,
    5-6,23H2,1H3,(H2,24,25,26
    )(H2,29,30,31)/q-1/p-2/t1
    1-,12-,16-,17-,20-,21+/m1
    /s1;
    QVHGEDIRODVXDV-RIMGRJFKSA-L    		 [B-]12(c3c(ccc(c3C(O1)CN)Cl)OCC)OC4C(OC(
    C4O2)n5cnc6c5ncnc6N)COP(=O)([O-])[O-]; C
    COc1ccc(Cl)c2[C@@H](CN)O[B-]3(O[C@@H]4[C
    @@H](CO[P]([O-])([O-])=O)O[C@H]([C@@H]4O
    3)n5cnc6c(N)ncnc56)c12; CCOc1ccc(Cl)c2[C
    H](CN)O[B-]3(O[CH]4[CH](CO[P]([O-])([O-]
    )=O)O[CH]([CH]4O3)n5cnc6c(N)ncnc56)c12;
    [B-]12(c3c(ccc(c3[C@H](O1)CN)Cl)OCC)O[C@
    @H]4[C@H](O[C@H]([C@@H]4O2)n5cnc6c5ncnc6
    N)COP(=O)([O-])[O-]    		 4-Chloro-3-aminomethyl-7-[ethoxy]-3H-benzo[C][1,2]oxaborol-1-ol modified adenosine
    13957 A2I
    CHEMBL4079934    		 1 C21 H21 N3 O2 S InChI=1S/C21H21N3O2S/c1-1
    5-11-16(2)23-21(22-15)27-
    14-20(25)24-18-8-6-7-17(1
    2-18)13-26-19-9-4-3-5-10-
    19/h3-12H,13-14H2,1-2H3,(
    H,24,25);
    UTHZHWWWTOWRMG-UHFFFAOYSA-N    		 Cc1cc(nc(n1)SCC(=O)Nc2cccc(c2)COc3ccccc3
    )C; Cc1cc(C)nc(SCC(=O)Nc2cccc(COc3ccccc3
    )c2)n1    		 2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[3-(phenoxymethyl)phenyl]ethanamide
    13958 A2J
    CHEMBL1463512
    ZINC000008873813    		 1 C9 H5 F3 N2 O InChI=1S/C9H5F3N2O/c10-9(
    11,12)7-8(15)14-6-4-2-1-3
    -5(6)13-7/h1-4H,(H,14,15);
    NOGLKXWLUDJZDQ-UHFFFAOYSA-N    		 c21c(cccc1)NC(=O)C(=N2)C(F)(F)F; c1ccc2c
    (c1)NC(=O)C(=N2)C(F)(F)F; FC(F)(F)C1=Nc2
    ccccc2NC1=O    		 3-(trifluoromethyl)quinoxalin-2(1H)-one
    13959 A2K
    CHEMBL409661
    ZINC000029060727    		 1 C35 H37 N O2 InChI=1S/C35H37NO2/c1-3-2
    1-18-31-29-14-12-25-17-27
    (37)13-15-28(25)32(29)30(
    19-35(31,2)33(21)34(38)24
    -10-11-24)23-8-6-22(7-9-2
    3)26-5-4-16-36-20-26/h3-9
    ,16-17,20-21,24,29-31,33H
    ,1,10-15,18-19H2,2H3/t21-
    ,29+,30-,31+,33-,35+/m1/s
    1;
    AUWGCRAJBXNPNU-WWVPXYRRSA-N    		 CC12CC(C3=C4CCC(=O)C=C4CCC3C1CC(C2C(=O)C
    5CC5)C=C)c6ccc(cc6)c7cccnc7; C[C]12C[CH]
    (c3ccc(cc3)c4cccnc4)C5=C6CCC(=O)C=C6CC[C
    H]5[CH]1C[CH](C=C)[CH]2C(=O)C7CC7; C[C@]
    12C[C@H](c3ccc(cc3)c4cccnc4)C5=C6CCC(=O)
    C=C6CC[C@H]5[C@@H]1C[C@@H](C=C)[C@@H]2C(
    =O)C7CC7; O=C(C1CC1)C6C(\C=C)CC7C3C(=C2C
    (=CC(=O)CC2)CC3)C(c5ccc(c4cccnc4)cc5)CC6
    7C; C[C@]12C[C@@H](C3=C4CCC(=O)C=C4CC[C@
    H]3[C@@H]1C[C@H]([C@@H]2C(=O)C5CC5)C=C)c
    6ccc(cc6)c7cccnc7    		 (8S,11R,13S,14S,16S,17S)-17-cyclopropylcarbonyl-16-ethenyl-13-methyl-11-(4-pyridin-3-ylphenyl)-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one
    13960 A2L
    ZINC000058638478    		 0 C13 H20 N5 O8 P InChI=1S/C13H20N5O8P/c1-2
    3-2-3-24-10-7(4-25-27(20,
    21)22)26-13(9(10)19)18-6-
    17-8-11(14)15-5-16-12(8)1
    8/h5-7,9-10,13,19H,2-4H2,
    1H3,(H2,14,15,16)(H2,20,2
    1,22)/t7-,9-,10-,13-/m1/s
    1;
    LISGIEGLNMXMPT-QYVSTXNMSA-N    		 O=P(O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
    CCOC; COCCO[CH]1[CH](O)[CH](O[CH]1CO[P](
    O)(O)=O)n2cnc3c(N)ncnc23; COCCO[C@@H]1[C
    @H](O[C@H]([C@@H]1O)n2cnc3c2ncnc3N)COP(=
    O)(O)O; COCCO[C@H]1[C@@H](O)[C@@H](O[C@@
    H]1CO[P](O)(O)=O)n2cnc3c(N)ncnc23; COCCO
    C1C(OC(C1O)n2cnc3c2ncnc3N)COP(=O)(O)O    		 3'-O-METHYOXYETHYL-ADENOSINE 5'-MONOPHOSPHATE
    13961 A2M
    CHEMBL1229561    		 2 C11 H16 N5 O7 P InChI=1S/C11H16N5O7P/c1-2
    1-8-7(17)5(2-22-24(18,19)
    20)23-11(8)16-4-15-6-9(12
    )13-3-14-10(6)16/h3-5,7-8
    ,11,17H,2H2,1H3,(H2,12,13
    ,14)(H2,18,19,20)/t5-,7-,
    8-,11-/m1/s1;
    TVGFEBXIZUYVFR-IOSLPCCCSA-N    		 CO[CH]1[CH](O)[CH](CO[P](O)(O)=O)O[CH]1n
    2cnc3c(N)ncnc23; O=P(O)(O)OCC3OC(n2cnc1c
    (ncnc12)N)C(OC)C3O; CO[C@@H]1[C@H](O)[C@
    @H](CO[P](O)(O)=O)O[C@H]1n2cnc3c(N)ncnc2
    3; COC1C(C(OC1n2cnc3c2ncnc3N)COP(=O)(O)O
    )O; CO[C@@H]1[C@@H]([C@H](O[C@H]1n2cnc3c
    2ncnc3N)COP(=O)(O)O)O    		 2'-O-methyladenosine 5'-(dihydrogen phosphate)
    13962 A2N
    ZINC000064746557    		 6 C17 H26 N6 O14 P2 InChI=1S/C17H26N6O14P2/c1
    -6(24)22-9-11(25)7(36-17(
    9)28)2-33-38(29,30)37-39(
    31,32)34-3-8-12(26)13(27)
    16(35-8)23-5-21-10-14(18)
    19-4-20-15(10)23/h4-5,7-9
    ,11-13,16-17,25-28H,2-3H2
    ,1H3,(H,22,24)(H,29,30)(H
    ,31,32)(H2,18,19,20)/t7-,
    8-,9-,11-,12-,13-,16-,17-
    /m1/s1;
    YKUBGMLROVEQHG-YUGVQSHHSA-N    		 CC(=O)NC1C(C(OC1O)COP(=O)(O)OP(=O)(O)OCC
    2C(C(C(O2)n3cnc4c3ncnc4N)O)O)O; CC(=O)N[
    C@@H]1[C@@H]([C@H](O[C@H]1O)CO[P@](=O)(O
    )O[P@](=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H]
    (O2)n3cnc4c3ncnc4N)O)O)O; CC(=O)N[C@H]1[
    C@H](O)O[C@H](CO[P](O)(=O)O[P](O)(=O)OC[
    C@H]2O[C@H]([C@H](O)[C@@H]2O)n3cnc4c(N)n
    cnc34)[C@H]1O; O=C(NC1C(O)C(OC1O)COP(=O)
    (O)OP(=O)(OCC4OC(n2c3ncnc(N)c3nc2)C(O)C4
    O)O)C; CC(=O)N[CH]1[CH](O)O[CH](CO[P](O)
    (=O)O[P](O)(=O)OC[CH]2O[CH]([CH](O)[CH]2
    O)n3cnc4c(N)ncnc34)[CH]1O    		 [(2R,3S,4R,5R)-4-(acetylamino)-3,5-dihydroxytetrahydrofuran-2-yl]methyl [(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl dihydrogen diphosphate;
    2'-N-Acetyl ADP ribose
    13963 A2O
    ZINC000008840605    		 1 C19 H22 N2 O3 S InChI=1S/C19H22N2O3S/c1-2
    -12-21-18-10-9-17(13-16(1
    8)8-11-19(21)22)20-25(23,
    24)14-15-6-4-3-5-7-15/h3-
    7,9-10,13,20H,2,8,11-12,1
    4H2,1H3;
    WJJPXAGBDPXKEP-UHFFFAOYSA-N    		 CCCN1C(=O)CCc2cc(N[S](=O)(=O)Cc3ccccc3)c
    cc12; CCCN1c2ccc(cc2CCC1=O)NS(=O)(=O)Cc3
    ccccc3; O=S(=O)(Nc1ccc2c(c1)CCC(=O)N2CCC
    )Cc3ccccc3    		 N-(2-oxo-1-propyl-1,2,3,4-tetrahydroquinolin-6-yl)-1-phenylmethanesulfonamide
    13964 A2P
    CHEMBL1161861
    DB02098
    ZINC000004096223    		 60 C10 H15 N5 O10 P2 InChI=1S/C10H15N5O10P2/c1
    1-8-5-9(13-2-12-8)15(3-14
    -5)10-7(25-27(20,21)22)6(
    16)4(24-10)1-23-26(17,18)
    19/h2-4,6-7,10,16H,1H2,(H
    2,11,12,13)(H2,17,18,19)(
    H2,20,21,22)/t4-,6-,7-,10
    -/m1/s1;
    AEOBEOJCBAYXBA-KQYNXXCUSA-N    		 Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(O
    )=O)[C@@H](O)[C@H]3O[P](O)(O)=O; c1nc(c2
    c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)O)O)OP(=
    O)(O)O)N; Nc1ncnc2n(cnc12)[CH]3O[CH](CO[
    P](O)(O)=O)[CH](O)[CH]3O[P](O)(O)=O; O=P
    (O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(OP(=O)(O
    )O)C3O; c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([
    C@@H]([C@H](O3)COP(=O)(O)O)O)OP(=O)(O)O)
    N    		 ADENOSINE-2'-5'-DIPHOSPHATE
    13965 A2Q
    CHEMBL1439332
    ZINC000100004096    		 16 C6 H8 O InChI=1S/C6H8O/c7-6-4-2-1
    -3-5-6/h2,4H,1,3,5H2;
    FWFSEYBSWVRWGL-UHFFFAOYSA-N    		 C1CC=CC(=O)C1; O=C1CCCC=C1; O=C1C=CCCC1 cyclohex-2-en-1-one;
    cyclohex-2-enone
    13966 A2R
    ZINC000044460250    		 19 C15 H24 N5 O17 P3 InChI=1S/C15H24N5O17P3/c1
    6-12-7-13(18-3-17-12)20(4
    -19-7)14-11(36-38(25,26)2
    7)9(22)6(34-14)2-33-40(30
    ,31)37-39(28,29)32-1-5-8(
    21)10(23)15(24)35-5/h3-6,
    8-11,14-15,21-24H,1-2H2,(
    H,28,29)(H,30,31)(H2,16,1
    7,18)(H2,25,26,27)/t5-,6-
    ,8-,9-,10-,11-,14-,15-/m1
    /s1;
    ICNHOLCERMYLRZ-KEOHHSTQSA-N    		 Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O
    [P](O)(=O)OC[CH]4O[CH](O)[CH](O)[CH]4O)[
    CH](O)[CH]3O[P](O)(O)=O; c1nc(c2c(n1)n(c
    n2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=
    O)(O)O[P@@](=O)(O)OC[C@@H]4[C@H]([C@H]([
    C@@H](O4)O)O)O)O)OP(=O)(O)O)N; O=P(O)(O)
    OC3C(O)C(OC3n1c2ncnc(N)c2nc1)COP(=O)(O)O
    P(=O)(O)OCC4OC(O)C(O)C4O; c1nc(c2c(n1)n(
    cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OCC4C(
    C(C(O4)O)O)O)O)OP(=O)(O)O)N; Nc1ncnc2n(c
    nc12)[C@@H]3O[C@H](CO[P@@](O)(=O)O[P@](O
    )(=O)OC[C@H]4O[C@@H](O)[C@H](O)[C@@H]4O)
    [C@@H](O)[C@H]3O[P](O)(O)=O    		 [(2R,3R,4R,5R)-5-(6-AMINO-9H-PURIN-9-YL)-3-HYDROXY-4-(PHOSPHONOOXY)TETRAHYDROFURAN-2-YL]METHYL [(2R,3S,4R,5R)-3,4,5-TRIHYDROXYTETRAHYDROFURAN-2-YL]METHYL DIHYDROGEN DIPHOSPHATE
    13967 A2T
    CHEMBL1230705
    ZINC000038528081    		 2 C35 H48 N4 O InChI=1S/C35H48N4O/c1-5-6
    -7-8-29-9-13-31(14-10-29)
    35(40)39(34-20-25-38(26-2
    1-34)24-19-28(2)3)27-30-1
    1-15-32(16-12-30)37(4)33-
    17-22-36-23-18-33/h9-18,2
    2-23,28,34H,5-8,19-21,24-
    27H2,1-4H3;
    WRFRQUOWNCJODU-UHFFFAOYSA-N    		 CCCCCc1ccc(cc1)C(=O)N(Cc2ccc(cc2)N(C)c3c
    cncc3)C4CCN(CCC(C)C)CC4; CCCCCc1ccc(cc1)
    C(=O)N(Cc2ccc(cc2)N(C)c3ccncc3)C4CCN(CC4
    )CCC(C)C; O=C(c1ccc(cc1)CCCCC)N(C2CCN(CC
    C(C)C)CC2)Cc4ccc(N(c3ccncc3)C)cc4    		 N-[1-(3-METHYLBUTYL)PIPERIDIN-4-YL]-N-{4-[METHYL(PYRIDIN-4-YL)AMINO]BENZYL}-4-PENTYLBENZAMIDE
    13968 A2U 1 C23 H40 N7 O16 P3 S InChI=1S/C23H40N7O16P3S/c
    1-4-50-8-7-25-14(31)5-6-2
    6-21(34)18(33)23(2,3)10-4
    3-49(40,41)46-48(38,39)42
    -9-13-17(45-47(35,36)37)1
    6(32)22(44-13)30-12-29-15
    -19(24)27-11-28-20(15)30/
    h11-13,16-18,22,32-33H,4-
    10H2,1-3H3,(H,25,31)(H,26
    ,34)(H,38,39)(H,40,41)(H2
    ,24,27,28)(H2,35,36,37)/t
    13-,16-,17-,18+,22+/m1/s1;
    YGTAAWZKDDQUQN-RJFKWGFDSA-N    		 CCSCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)
    (O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@H](O
    1)n2cnc3c2ncnc3N)O)OP(=O)(O)O)O; CCSCCNC
    (=O)CCNC(=O)[C@H](O)C(C)(C)CO[P](O)(=O)O
    [P](O)(=O)OC[C@H]1O[C@@H]([C@H](O)[C@@H]
    1O[P](O)(O)=O)n2cnc3c(N)ncnc23; CCSCCNC(
    =O)CCNC(=O)[CH](O)C(C)(C)CO[P](O)(=O)O[P
    ](O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O[P](O)
    (O)=O)n2cnc3c(N)ncnc23; CCSCCNC(=O)CCNC(
    =O)C(C(C)(C)COP(=O)(O)OP(=O)(O)OCC1C(C(C
    (O1)n2cnc3c2ncnc3N)O)OP(=O)(O)O)O    		 S-Ethyl-CoA
    13969 A2V 1 C20 H22 F2 N2 O3 S InChI=1S/C20H22F2N2O3S/c1
    -3-8-24-19-6-5-16(11-15(1
    9)4-7-20(24)25)23-28(26,2
    7)12-14-9-17(21)13(2)18(2
    2)10-14/h5-6,9-11,23H,3-4
    ,7-8,12H2,1-2H3;
    XZSGULACVTVKML-UHFFFAOYSA-N    		 CCCN1C(=O)CCc2cc(N[S](=O)(=O)Cc3cc(F)c(C
    )c(F)c3)ccc12; CCCN1c2ccc(cc2CCC1=O)NS(=
    O)(=O)Cc3cc(c(c(c3)F)C)F; c1(cc(F)c(C)c(
    c1)F)CS(Nc3cc2CCC(N(CCC)c2cc3)=O)(=O)=O    		 1-(3,5-difluoro-4-methylphenyl)-N-(2-oxo-1-propyl-1,2,3,4-tetrahydroquinolin-6-yl)methanesulfonamide;
    AMF2beta
    13970 A2W
    CHEMBL4087790    		 1 C19 H15 F N4 InChI=1S/C19H15FN4/c20-17
    -8-6-15(7-9-17)19-16(12-2
    3-11-10-21-14-23)13-24(22
    -19)18-4-2-1-3-5-18/h1-11
    ,13-14H,12H2;
    KWPMFVYWNXVKNC-UHFFFAOYSA-N    		 c1ccc(cc1)n2cc(c(n2)c3ccc(cc3)F)Cn4ccnc4
    ; Fc1ccc(cc1)c2nn(cc2Cn3ccnc3)c4ccccc4    		 3-(4-fluorophenyl)-4-(imidazol-1-ylmethyl)-1-phenyl-pyrazole
    13971 A2X
    CHEMBL4476189    		 1 C20 H19 N3 O S2 InChI=1S/C20H19N3OS2/c1-1
    4-12-15(2)22-20(21-14)25-
    13-19(24)23-16-8-10-18(11
    -9-16)26-17-6-4-3-5-7-17/
    h3-12H,13H2,1-2H3,(H,23,2
    4);
    KOUOSAPHOUALKH-UHFFFAOYSA-N    		 Cc1cc(C)nc(SCC(=O)Nc2ccc(Sc3ccccc3)cc2)n
    1; Cc1cc(nc(n1)SCC(=O)Nc2ccc(cc2)Sc3cccc
    c3)C    		 2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-(4-phenylsulfanylphenyl)ethanamide
    13972 A2Y 1 C18 H23 N2 O S InChI=1S/C18H22N2OS/c1-2-
    17(22-3-1)16-7-15(20-21-1
    6)11-19-18-8-12-4-13(9-18
    )6-14(5-12)10-18/h1-3,7,1
    2-14,19H,4-6,8-11H2/p+1/t
    12-,13+,14-,18-;
    PBZWFIHUWUZQDJ-WXZYKRPKSA-O    		 c1cc(sc1)c2cc(no2)C[NH2+]C34CC5CC(C3)CC(
    C5)C4; n2oc(c1sccc1)cc2C[NH2+]C45CC3CC(C
    C(C3)C4)C5; C([NH2+]C12CC3CC(CC(C3)C1)C2
    )c4cc(on4)c5sccc5    		 (3S,5S,7S)-N-{[5-(thiophen-2-yl)-1,2-oxazol-3-yl]methyl}tricyclo[3.3.1.1~3,7~]decan-1-aminium
    13973 A2Z
    CHEMBL492763
    ZINC000045506538    		 4 C12 H11 N O3 InChI=1S/C12H11NO3/c1-7-5
    -10(14)13(2)11-8(7)3-4-9-
    12(11)16-6-15-9/h3-5H,6H2
    ,1-2H3;
    FEMZVADPTYXZIF-UHFFFAOYSA-N    		 CN1C(=O)C=C(C)c2ccc3OCOc3c12; CC1=CC(=O)
    N(c2c1ccc3c2OCO3)C; O=C1C=C(c3c(N1C)c2OC
    Oc2cc3)C    		 6,9-dimethyl[1,3]dioxolo[4,5-h]quinolin-8(9H)-one
    13974 A30
    ZINC000001676579    		 0 C11 H15 N O3 InChI=1S/C11H15NO3/c1-2-1
    5-9-5-3-8(4-6-9)7-10(12)1
    1(13)14/h3-6,10H,2,7,12H2
    ,1H3,(H,13,14)/t10-/m0/s1;
    RMYPEYHEPIZYDJ-JTQLQIEISA-N    		 CCOc1ccc(cc1)C[C@@H](C(=O)O)N; CCOc1ccc(
    C[CH](N)C(O)=O)cc1; CCOc1ccc(C[C@H](N)C(
    O)=O)cc1; CCOc1ccc(cc1)CC(C(=O)O)N; CCOc
    1ccc(cc1)CC(N)C(=O)O    		 O-ethyl-L-tyrosine
    13975 A31 1 C44 H76 N6 O8 S InChI=1S/C44H76N6O8S/c51-
    38(13-6-5-12-37-41-36(32-
    59-37)49-43(55)50-41)46-1
    8-10-20-56-22-24-58-25-23
    -57-21-11-19-47-40(53)15-
    9-14-39(52)45-16-7-3-1-2-
    4-8-17-48-42(54)44-29-33-
    26-34(30-44)28-35(27-33)3
    1-44/h33-37,41H,1-32H2,(H
    ,45,52)(H,46,51)(H,47,53)
    (H,48,54)(H2,49,50,55)/t3
    3-,34+,35-,36-,37-,41-,44
    -/m0/s1;
    HRVLISBOPSEFOL-ROOKXUDOSA-N    		 O=C(CCCC[CH]1SC[CH]2NC(=O)N[CH]12)NCCCOC
    COCCOCCCNC(=O)CCCC(=O)NCCCCCCCCNC(=O)[C]
    34C[CH]5[CH2]C([CH2][CH](C5)C3)C4; O=C1N
    C2C(SCC2N1)CCCCC(=O)NCCCOCCOCCOCCCNC(=O)
    CCCC(=O)NCCCCCCCCNC(=O)C35CC4CC(C3)CC(C4
    )C5; C1[C@H]2[C@@H]([C@@H](S1)CCCCC(=O)N
    CCCOCCOCCOCCCNC(=O)CCCC(=O)NCCCCCCCCNC(=
    O)C34CC5CC(C3)CC(C5)C4)NC(=O)N2; O=C(CCC
    C[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)NCCCOCCO
    CCOCCCNC(=O)CCCC(=O)NCCCCCCCCNC(=O)[C]34
    C[CH]5[CH2]C([CH2][CH](C5)C3)C4; C1C2CC3
    CC1CC(C2)(C3)C(=O)NCCCCCCCCNC(=O)CCCC(=O
    )NCCCOCCOCCOCCCNC(=O)CCCCC4C5C(CS4)NC(=O
    )N5    		 N-{15-oxo-19-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]-4,7,10-trioxa-14-azanonadec-1-yl}-N'-(8-{[(3S,5S,7S)-tricyclo[3.3.1.1~3,7~]dec-1-ylcarbonyl]amino}octyl)pentanediamide
    13976 A32
    ZINC000033821174    		 23 C20 H29 N3 O10 InChI=1S/C20H29N3O10/c24-
    11-15-16(25)17(26)18(27)2
    0(33-15)32-14-9-12(8-13(1
    0-14)23(29)30)19(28)21-2-
    1-3-22-4-6-31-7-5-22/h8-1
    0,15-18,20,24-27H,1-7,11H
    2,(H,21,28)/t15-,16+,17+,
    18-,20+/m1/s1;
    CBPMHEKCQNCVNT-QTVCLEQKSA-N    		 c1c(cc(cc1[N+](=O)[O-])O[C@@H]2[C@@H]([C
    @H]([C@H]([C@H](O2)CO)O)O)O)C(=O)NCCCN3C
    COCC3; OC[C@H]1O[C@H](Oc2cc(cc(c2)[N+]([
    O-])=O)C(=O)NCCCN3CCOCC3)[C@H](O)[C@@H](
    O)[C@H]1O; c1c(cc(cc1[N+](=O)[O-])OC2C(C
    (C(C(O2)CO)O)O)O)C(=O)NCCCN3CCOCC3; OC[C
    H]1O[CH](Oc2cc(cc(c2)[N+]([O-])=O)C(=O)N
    CCCN3CCOCC3)[CH](O)[CH](O)[CH]1O; [O-][N
    +](=O)c3cc(OC1OC(C(O)C(O)C1O)CO)cc(C(=O)
    NCCCN2CCOCC2)c3    		 (3-NITRO-5-(3-MORPHOLIN-4-YL-PROPYLAMINOCARBONYL)PHENYL)-GALACTOPYRANOSIDE;
    BMSC-0010
    13977 A33
    CHEMBL1187596    		 2 C6 H9 N O6 InChI=1S/C6H9NO6/c7-6(5(1
    2)13,1-3(8)9)2-4(10)11/h1
    -2,7H2,(H,8,9)(H,10,11)(H
    ,12,13);
    ZJBWCVAEGNLETQ-UHFFFAOYSA-N    		 C(C(=O)O)C(CC(=O)O)(C(=O)O)N; NC(CC(O)=O
    )(CC(O)=O)C(O)=O; O=C(O)CC(N)(C(=O)O)CC(
    =O)O    		 2-(carboxymethyl)-D-aspartic acid
    13978 A34 0 C11 H16 N5 O6 P InChI=1/C11H16N5O6P/c1-12
    -10-9-11(14-4-13-10)16(5-
    15-9)8-2-6(17)7(22-8)3-21
    -23(18,19)20/h4-8,17H,2-3
    H2,1H3,(H,12,13,14)(H2,18
    ,19,20)/t6-,7+,8+/m0/s1/f
    /h12,18-19H;
    MGKYNCZAQIZDCV-KRXJAMNADT    		 CNc1c2c(ncn1)n(cn2)C3CC(C(O3)COP(=O)(O)O
    )O; CNc1ncnc2n(cnc12)[CH]3C[CH](O)[CH](C
    O[P](O)(O)=O)O3; CNc1c2c(ncn1)n(cn2)[C@H
    ]3C[C@@H]([C@H](O3)COP(=O)(O)O)O; CNc1nc
    nc2n(cnc12)[C@H]3C[C@H](O)[C@@H](CO[P](O
    )(O)=O)O3; O=P(O)(O)OCC3OC(n2cnc1c(ncnc1
    2)NC)CC3O    		 N6-METHYL DEOXYADENOSINE 5'-MONOPHOSPHATE
    13979 A35 0 C11 H17 N6 O6 P InChI=1/C11H17N6O6P/c1-13
    -11-15-9(12)8-10(16-11)17
    (4-14-8)7-2-5(18)6(23-7)3
    -22-24(19,20)21/h4-7,18H,
    2-3H2,1H3,(H2,19,20,21)(H
    3,12,13,15,16)/t5-,6+,7+/
    m0/s1/f/h13,19-20H,12H2;
    CADXCCUKYVHUJO-PKKBXXIYDN    		 CNc1nc(N)c2ncn([C@H]3C[C@H](O)[C@@H](CO[
    P](O)(O)=O)O3)c2n1; CNc1nc(c2c(n1)n(cn2)
    [C@H]3C[C@@H]([C@H](O3)COP(=O)(O)O)O)N;
    CNc1nc(c2c(n1)n(cn2)C3CC(C(O3)COP(=O)(O)
    O)O)N; CNc1nc(N)c2ncn([CH]3C[CH](O)[CH](
    CO[P](O)(O)=O)O3)c2n1; O=P(O)(O)OCC3OC(n
    2cnc1c(nc(nc12)NC)N)CC3O    		 2-AMINO DEOXYADENOSINE 5'-MONOPHOSPHATE
    13980 A36
    CHEMBL3087807    		 2 C13 H21 F N2 O2 S InChI=1S/C13H21FN2O2S/c1-
    3-16(4-2)10-9-15-19(17,18
    )11-12-5-7-13(14)8-6-12/h
    5-8,15H,3-4,9-11H2,1-2H3;
    UKOZIEJMLUYTMK-UHFFFAOYSA-N    		 Fc1ccc(cc1)CS(=O)(=O)NCCN(CC)CC; CCN(CC)
    CCNS(=O)(=O)Cc1ccc(cc1)F; CCN(CC)CCN[S](
    =O)(=O)Cc1ccc(F)cc1    		 N-[2-(diethylamino)ethyl]-1-(4-fluorophenyl)methanesulfonamide
    13981 A37
    CHEMBL207095
    DB07312
    ZINC000036241914    		 4 C13 H7 Cl3 N2 O3 S InChI=1S/C13H7Cl3N2O3S/c1
    4-7-2-4-11-10(5-7)17-13(2
    1-11)18-22(19,20)12-6-8(1
    5)1-3-9(12)16/h1-6H,(H,17
    ,18);
    JCXZHFCBNFFHRC-UHFFFAOYSA-N    		 Clc1cc(c(Cl)cc1)S(=O)(=O)Nc2nc3cc(Cl)ccc
    3o2; c1cc2c(cc1Cl)nc(o2)NS(=O)(=O)c3cc(c
    cc3Cl)Cl; Clc1ccc2oc(N[S](=O)(=O)c3cc(Cl
    )ccc3Cl)nc2c1    		 2,5-DICHLORO-N-(5-CHLORO-1,3-BENZOXAZOL-2-YL)BENZENESULFONAMIDE
    13982 A38
    ZINC000058631678    		 0 C10 H14 N5 O7 P InChI=1S/C10H14N5O7P/c11-
    8-7-9(13-3-12-8)15(10(17)
    14-7)6-1-4(16)5(22-6)2-21
    -23(18,19)20/h3-6,16H,1-2
    H2,(H,14,17)(H2,11,12,13)
    (H2,18,19,20)/t4-,5+,6+/m
    0/s1;
    QFGWDFAYOAGQDH-KVQBGUIXSA-N    		 c1nc(c2c(n1)N(C(=O)N2)C3CC(C(O3)COP(=O)(
    O)O)O)N; c1nc(c2c(n1)N(C(=O)N2)[C@H]3C[C
    @@H]([C@H](O3)COP(=O)(O)O)O)N; O=C2Nc1c(
    ncnc1N2C3OC(C(O)C3)COP(=O)(O)O)N; Nc1ncn
    c2N([CH]3C[CH](O)[CH](CO[P](O)(O)=O)O3)C
    (=O)Nc12; Nc1ncnc2N([C@H]3C[C@H](O)[C@@H
    ](CO[P](O)(O)=O)O3)C(=O)Nc12    		 8-OXY DEOXYADENOSINE-5'-MONOPHOSPHATE
    13983 A39 0 C11 H16 N5 O7 P InChI=1/C11H16N5O7P/c1-21
    -8-7(17)5(2-22-24(18,19)2
    0)23-11(8)16-4-15-6-9(12)
    13-3-14-10(6)16/h3-5,7-8,
    11,17H,2H2,1H3,(H2,12,13,
    14)(H2,18,19,20)/t5-,7-,8
    -,11-/m1/s1/f/h18-19H,12H
    2;
    TVGFEBXIZUYVFR-XNALEWAGDG    		 CO[CH]1[CH](O)[CH](CO[P](O)(O)=O)O[CH]1n
    2cnc3c(N)ncnc23; O=P(O)(O)OCC3OC(n2cnc1c
    (ncnc12)N)C(OC)C3O; CO[C@@H]1[C@H](O)[C@
    @H](CO[P](O)(O)=O)O[C@H]1n2cnc3c(N)ncnc2
    3; COC1C(C(OC1n2cnc3c2ncnc3N)COP(=O)(O)O
    )O; CO[C@@H]1[C@@H]([C@H](O[C@H]1n2cnc3c
    2ncnc3N)COP(=O)(O)O)O    		 2'-O-METHYL-ADENOSINE 5'-MONOPHOSPHATE
    13984 A3A
    ZINC000013538982    		 0 C10 H14 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
    )/t5-,6+,7-/m0/s1;
    KHWCHTKSEGGWEX-XVMARJQXSA-N    		 Nc1ncnc2n(cnc12)[CH]3C[CH](O)[CH](CO[P](
    O)(O)=O)O3; c1nc(c2c(n1)n(cn2)C3CC(C(O3)
    COP(=O)(O)O)O)N; c1nc(c2c(n1)n(cn2)[C@@H
    ]3C[C@@H]([C@H](O3)COP(=O)(O)O)O)N; Nc1n
    cnc2n(cnc12)[C@@H]3C[C@H](O)[C@@H](CO[P]
    (O)(O)=O)O3; O=P(O)(O)OCC3OC(n2cnc1c(ncn
    c12)N)CC3O    		 2'DEOXY-ALPHA-ANOMERIC-ADENOSINE-5'-PHOSPHATE
    13985 A3B
    DB01804
    ZINC000002516281    		 3 C4 H7 N O2 InChI=1S/C4H7NO2/c1-2-3(5
    )4(6)7/h2-3H,1,5H2,(H,6,7
    )/t3-/m1/s1;
    RQVLGLPAZTUBKX-GSVOUGTGSA-N    		 C=CC(C(=O)[O-])[NH3+]; [O-]C(=O)C(\C=C)[
    NH3+]; [NH3+][C@H](C=C)C([O-])=O; C=C[C@
    H](C(=O)[O-])[NH3+]; [NH3+][CH](C=C)C([O
    -])=O    		 D-VINYLGLYCINE;
    2-AMMONIOBUT-3-ENOATE;
    2-AMINO-3-BUTENOATE
    13986 A3C
    ZINC000058661288    		 3 C19 H37 N O7 P2 InChI=1S/C19H37NO7P2/c1-1
    5-7-8-17-18(2,3)10-6-11-1
    9(17,4)16(15)9-12-20(5)13
    -14-26-29(24,25)27-28(21,
    22)23/h16-17H,1,6-14H2,2-
    5H3,(H,24,25)(H2,21,22,23
    )/t16-,17-,19+/m0/s1;
    ZYKKZQANNLZNRN-JENIJYKNSA-N    		 CN(CCO[P](O)(=O)O[P](O)(O)=O)CC[C@H]1C(=
    C)CC[C@H]2C(C)(C)CCC[C@]12C; CN(CCO[P](O
    )(=O)O[P](O)(O)=O)CC[CH]1C(=C)CC[CH]2C(C
    )(C)CCC[C]12C; O=P(O)(O)OP(=O)(O)OCCN(C)
    CCC1C(=C)\CCC2C(CCCC12C)(C)C; CC1(CCCC2(
    C1CCC(=C)C2CCN(C)CCOP(=O)(O)OP(=O)(O)O)C
    )C; C[C@]12CCCC([C@@H]1CCC(=C)[C@@H]2CC[
    N@@](C)CCO[P@](=O)(O)OP(=O)(O)O)(C)C    		 2-(methyl{2-[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidenedecahydronaphthalen-1-yl]ethyl}amino)ethyl trihydrogen diphosphate;
    13-aza-13,14-dihydrocopalyl diphosphate
    13987 A3D
    DB03363    		 15 C22 H28 N6 O14 P2 InChI=1S/C22H28N6O14P2/c1
    -10(29)11-3-2-4-27(5-11)2
    1-17(32)15(30)12(40-21)6-
    38-43(34,35)42-44(36,37)3
    9-7-13-16(31)18(33)22(41-
    13)28-9-26-14-19(23)24-8-
    25-20(14)28/h2-5,8-9,12-1
    3,15-18,21-22,30-33H,6-7H
    2,1H3,(H3-,23,24,25,34,35
    ,36,37)/t12-,13-,15-,16-,
    17-,18-,21-,22-/m1/s1;
    KPVQNXLUPNWQHM-RBEMOOQDSA-N    		 CC(=O)c1ccc[n+](c1)C2C(C(C(O2)COP(=O)([O
    -])OP(=O)(O)OCC3C(C(C(O3)n4cnc5c4ncnc5N)
    O)O)O)O; CC(=O)c1ccc[n+](c1)[C@@H]2O[C@H
    ](CO[P]([O-])(=O)O[P](O)(=O)OC[C@H]3O[C@
    H]([C@H](O)[C@@H]3O)n4cnc5c(N)ncnc45)[C@
    @H](O)[C@H]2O; CC(=O)c1ccc[n+](c1)[C@H]2
    [C@@H]([C@@H]([C@H](O2)COP(=O)([O-])O[P@
    ](=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)n
    4cnc5c4ncnc5N)O)O)O)O; CC(=O)c1ccc[n+](c
    1)[CH]2O[CH](CO[P]([O-])(=O)O[P](O)(=O)O
    C[CH]3O[CH]([CH](O)[CH]3O)n4cnc5c(N)ncnc
    45)[CH](O)[CH]2O    		 3-ACETYLPYRIDINE ADENINE DINUCLEOTIDE
    13988 A3E
    CHEMBL3971067    		 1 C21 H26 N6 O InChI=1S/C21H26N6O/c1-15(
    2)27-14-20(24-25-27)19-11
    -18(12-23-21(19)22)17-5-3
    -16(4-6-17)13-26-7-9-28-1
    0-8-26/h3-6,11-12,14-15H,
    7-10,13H2,1-2H3,(H2,22,23
    );
    CFVWLNQPGCBNKV-UHFFFAOYSA-N    		 CC(C)n1cc(nn1)c2cc(cnc2N)c3ccc(cc3)CN4CC
    OCC4; CC(C)n1cc(nn1)c2cc(cnc2N)c3ccc(CN4
    CCOCC4)cc3    		 5-[4-(morpholin-4-ylmethyl)phenyl]-3-(1-propan-2-yl-1,2,3-triazol-4-yl)pyridin-2-amine
    13989 A3F
    CHEMBL1230714
    ZINC000058638788    		 3 C20 H20 N2 O4 InChI=1S/C20H20N2O4/c1-24
    -17-9-13(10-18(25-2)19(17
    )26-3)16-8-14(11-22-20(16
    )21)12-5-4-6-15(23)7-12/h
    4-11,23H,1-3H3,(H2,21,22);
    CJLMANFTWLNAKC-UHFFFAOYSA-N    		 COc1cc(cc(c1OC)OC)c2cc(cnc2N)c3cccc(c3)O
    ; COc1cc(cc(OC)c1OC)c2cc(cnc2N)c3cccc(O)
    c3; Oc3cccc(c2cnc(N)c(c1cc(OC)c(OC)c(OC)
    c1)c2)c3    		 3-[6-amino-5-(3,4,5-trimethoxyphenyl)pyridin-3-yl]phenol
    13990 A3G
    ZINC000058631680    		 12 C12 H17 N7 O4 InChI=1S/C12H17N7O4/c13-1
    -6(21)18-7-5(2-20)23-12(9
    (7)22)19-4-17-8-10(14)15-
    3-16-11(8)19/h3-5,7,9,12,
    20,22H,1-2,13H2,(H,18,21)
    (H2,14,15,16)/t5-,7-,9-,1
    2-/m1/s1;
    XJJYXFHVLHMVGL-MUIQIWNUSA-N    		 NCC(=O)N[C@H]1[C@@H](O)[C@@H](O[C@@H]1CO
    )n2cnc3c(N)ncnc23; O=C(NC3C(OC(n2cnc1c(n
    cnc12)N)C3O)CO)CN; NCC(=O)N[CH]1[CH](O)[
    CH](O[CH]1CO)n2cnc3c(N)ncnc23; c1nc(c2c(
    n1)n(cn2)C3C(C(C(O3)CO)NC(=O)CN)O)N; c1n
    c(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H]
    (O3)CO)NC(=O)CN)O)N    		 3'-deoxy-3'-(glycylamino)adenosine
    13991 A3H
    CHEMBL3969077    		 1 C19 H16 N6 InChI=1S/C19H16N6/c1-12-4
    -3-5-13(8-12)15-9-17(22-1
    6-6-7-25(2)24-16)23-19-18
    (15)14(10-20)11-21-19/h3-
    9,11H,1-2H3,(H2,21,22,23,
    24);
    IQBHNQCIUDQGPV-UHFFFAOYSA-N    		 Cn1ccc(Nc2cc(c3cccc(C)c3)c4c([nH]cc4C#N)
    n2)n1; Cc1cccc(c1)c2cc(nc3c2c(c[nH]3)C#N
    )Nc4ccn(n4)C    		 4-(3-methylphenyl)-6-[(1-methylpyrazol-3-yl)amino]-1~{H}-pyrrolo[2,3-b]pyridine-3-carbonitrile
    13992 A3I 4 C30 H43 N O5 InChI=1S/C30H43NO5/c1-6-1
    8-15-28(4)13-16(2)17(3)14
    -30(28)26(35)24(27(36)31-
    30)25(34)29(5)19(12-23(18
    )33)10-11-20-21(29)8-7-9-
    22(20)32/h10-11,13,17-23,
    32-33,35H,6-9,12,14-15H2,
    1-5H3,(H,31,36)/t17-,18+,
    19-,20-,21+,22-,23+,28+,2
    9+,30+/m0/s1;
    FVMMLTQICWHKRS-MPWKYZDUSA-N    		 CC[C@@H]1C[C@]2(C=C([C@H](C[C@@]23C(=C(C
    (=O)[C@]4([C@@H]5CCC[C@@H]([C@H]5C=C[C@H
    ]4C[C@H]1O)O)C)C(=O)N3)O)C)C)C; CCC1CC2(
    C=C(C(CC23C(=C(C(=O)C4(C5CCCC(C5C=CC4CC1
    O)O)C)C(=O)N3)O)C)C)C; CC[CH]1C[C]2(C)C=
    C(C)[CH](C)C[C]23NC(=O)C(=C3O)C(=O)[C]4(
    C)[CH](C[CH]1O)C=C[CH]5[CH](O)CCC[CH]45;
    CC[C@@H]1C[C@@]2(C)C=C(C)[C@@H](C)C[C@]
    23NC(=O)C(=C3O)C(=O)[C@]4(C)[C@H](C[C@H]
    1O)C=C[C@@H]5[C@@H](O)CCC[C@@H]45    		 (4S,4aS,6aR,8R,9R,10aS,13S,14aS,18aR,18bR,E)-9-ethyl-4,8,19-trihydroxy-10a,12,13,18a-tetramethyl-2,3,4,4a,6a,7,8,9,10,10a,13,14,18a,18b-tetradecahydro-14a,17-(metheno)benzo[b]naphtho[2,1-h][1]azacyclododecine-16,18(1H,15H)-dione
    13993 A3J 2 C16 H17 F3 N4 O InChI=1S/C16H17F3N4O/c1-3
    -9-6-11-12(21-9)13(23-5-4
    -15(2,24)8-23)10(7-20)14(
    22-11)16(17,18)19/h6,21,2
    4H,3-5,8H2,1-2H3/t15-/m0/
    s1;
    PSWIJUOHBAWLCU-HNNXBMFYSA-N    		 CCc1cc2c([nH]1)c(c(c(n2)C(F)(F)F)C#N)N3C
    C[C@](C3)(C)O; CCc1[nH]c2c(c1)nc(c(C#N)c
    2N3CC[C@](C)(O)C3)C(F)(F)F; N#Cc1c(c2nc(
    cc2nc1C(F)(F)F)CC)N3CCC(C)(C3)O; CCc1cc2
    c([nH]1)c(c(c(n2)C(F)(F)F)C#N)N3CCC(C3)(
    C)O; CCc1[nH]c2c(c1)nc(c(C#N)c2N3CC[C](C
    )(O)C3)C(F)(F)F    		 2-ethyl-7-[(3S)-3-hydroxy-3-methylpyrrolidin-1-yl]-5-(trifluoromethyl)-1H-pyrrolo[3,2-b]pyridine-6-carbonitrile
    13994 A3K
    CHEMBL3961632    		 1 C15 H12 N4 InChI=1S/C15H12N4/c1-9-3-
    2-4-10(5-9)12-6-13(17)19-
    15-14(12)11(7-16)8-18-15/
    h2-6,8H,1H3,(H3,17,18,19);
    KWTGXMXCSXFSJX-UHFFFAOYSA-N    		 Cc1cccc(c1)c2cc(nc3c2c(c[nH]3)C#N)N; Cc1
    cccc(c1)c2cc(N)nc3[nH]cc(C#N)c23    		 6-azanyl-4-(3-methylphenyl)-1~{H}-pyrrolo[2,3-b]pyridine-3-carbonitrile
    13995 A3M
    CHEMBL383705
    DB01884
    ZINC000000007335    		 2 C9 H18 N2 O InChI=1S/C9H18N2O/c1-7(2)
    8(10)9(12)11-5-3-4-6-11/h
    7-8H,3-6,10H2,1-2H3/t8-/m
    0/s1;
    IHBAVXVTGLANPI-QMMMGPOBSA-N    		 CC(C)C(C(=O)N1CCCC1)N; O=C(N1CCCC1)C(N)C
    (C)C; CC(C)[C@@H](C(=O)N1CCCC1)N; CC(C)[
    CH](N)C(=O)N1CCCC1; CC(C)[C@H](N)C(=O)N1
    CCCC1    		 2-AMINO-3-METHYL-1-PYRROLIDIN-1-YL-BUTAN-1-ONE
    13996 A3N
    CHEMBL2171184
    ZINC000095553067    		 3 C13 H16 N6 O3 InChI=1S/C13H16N6O3/c1-2-
    3-15-4-7-9(20)10(21)13(22
    -7)19-6-18-8-11(14)16-5-1
    7-12(8)19/h1,5-7,9-10,13,
    15,20-21H,3-4H2,(H2,14,16
    ,17)/t7-,9-,10-,13-/m1/s1;
    WYZJLWUBEMXBJJ-QYVSTXNMSA-N    		 Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CNCC#C)[C@
    @H](O)[C@H]3O; n2c1c(ncnc1n(c2)C3OC(C(O)
    C3O)CNCC#C)N; C#CCNCC1C(C(C(O1)n2cnc3c2n
    cnc3N)O)O; Nc1ncnc2n(cnc12)[CH]3O[CH](CN
    CC#C)[CH](O)[CH]3O; C#CCNC[C@@H]1[C@H]([
    C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)O    		 5'-deoxy-5'-(prop-2-yn-1-ylamino)adenosine
    13997 A3O 3 C34 H34 N6 O5 InChI=1S/C34H34N6O5/c1-21
    -16-25(9-10-27(21)39-33-3
    6-15-12-28(40-33)24-8-5-1
    4-35-20-24)38-30(42)23-7-
    4-6-22(17-23)19-37-31(43)
    26-18-34(2,32(44)45-3)13-
    11-29(26)41/h4-10,12,14-1
    7,20,26H,11,13,18-19H2,1-
    3H3,(H,37,43)(H,38,42)(H,
    36,39,40)/t26-,34-/m1/s1;
    GREBBMSDFQCEIO-OOXUFLSTSA-N    		 COC(=O)[C]1(C)CCC(=O)[CH](C1)C(=O)NCc2cc
    cc(c2)C(=O)Nc3ccc(Nc4nccc(n4)c5cccnc5)c(
    C)c3; Cc1cc(ccc1Nc2nccc(n2)c3cccnc3)NC(=
    O)c4cccc(c4)CNC(=O)[C@@H]5C[C@](CCC5=O)(
    C)C(=O)OC; COC(=O)[C@]1(C)CCC(=O)[C@@H](
    C1)C(=O)NCc2cccc(c2)C(=O)Nc3ccc(Nc4nccc(
    n4)c5cccnc5)c(C)c3; Cc1cc(ccc1Nc2nccc(n2
    )c3cccnc3)NC(=O)c4cccc(c4)CNC(=O)C5CC(CC
    C5=O)(C)C(=O)OC    		 methyl (1R,3R)-1-methyl-3-[[3-[[3-methyl-4-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]carbamoyl]phenyl]methylcarbamoyl]-4-oxidanylidene-cyclohexane-1-carboxylate
    13998 A3P
    CHEMBL574817
    DB01812
    ZINC000004228234    		 225 C10 H15 N5 O10 P2 InChI=1S/C10H15N5O10P2/c1
    1-8-5-9(13-2-12-8)15(3-14
    -5)10-6(16)7(25-27(20,21)
    22)4(24-10)1-23-26(17,18)
    19/h2-4,6-7,10,16H,1H2,(H
    2,11,12,13)(H2,17,18,19)(
    H2,20,21,22)/t4-,6-,7-,10
    -/m1/s1;
    WHTCPDAXWFLDIH-KQYNXXCUSA-N    		 Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(O)=O
    )[CH](O[P](O)(O)=O)[CH]3O; c1nc(c2c(n1)n
    (cn2)C3C(C(C(O3)COP(=O)(O)O)OP(=O)(O)O)O
    )N; c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H
    ]([C@H](O3)COP(=O)(O)O)OP(=O)(O)O)O)N; N
    c1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(O)
    =O)[C@@H](O[P](O)(O)=O)[C@H]3O; O=P(O)(O
    )OCC3OC(n2cnc1c(ncnc12)N)C(O)C3OP(=O)(O)
    O    		 ADENOSINE-3'-5'-DIPHOSPHATE
    13999 A3Q
    CHEMBL4068861    		 1 C14 H9 N3 O InChI=1S/C14H9N3O/c15-7-1
    0-8-17-14-13(10)12(4-5-16
    -14)9-2-1-3-11(18)6-9/h1-
    6,8,18H,(H,16,17);
    NSJGIUMXLVXGPU-UHFFFAOYSA-N    		 c1cc(cc(c1)O)c2ccnc3c2c(c[nH]3)C#N; Oc1c
    ccc(c1)c2ccnc3[nH]cc(C#N)c23    		 4-(3-hydroxyphenyl)-1~{H}-pyrrolo[2,3-b]pyridine-3-carbonitrile
    14000 A3R
    ZINC000049785398    		 8 C15 H24 N6 O11 P2 InChI=1S/C15H24N6O11P2/c1
    6-13-10-14(19-5-18-13)21(
    6-20-10)15-12(24)11(23)9(
    31-15)4-30-34(27,28)32-33
    (25,26)29-3-7-1-8(22)2-17
    -7/h5-9,11-12,15,17,22-24
    H,1-4H2,(H,25,26)(H,27,28
    )(H2,16,18,19)/t7-,8+,9+,
    11+,12+,15+/m0/s1;
    PHEYQOBMMIEFLO-IBCGMDAMSA-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]4C[C@H
    ](CN4)O)O)O)N; Nc1ncnc2n(cnc12)[CH]3O[CH
    ](CO[P](O)(=O)O[P](O)(=O)OC[CH]4C[CH](O)
    CN4)[CH](O)[CH]3O; c1nc(c2c(n1)n(cn2)C3C
    (C(C(O3)COP(=O)(O)OP(=O)(O)OCC4CC(CN4)O)
    O)O)N; Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[
    P](O)(=O)O[P](O)(=O)OC[C@@H]4C[C@@H](O)C
    N4)[C@@H](O)[C@H]3O    		 Adenosine Diphosphate (Hydroxymethyl)pyrrolidine monoalcohol
    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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