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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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    # ID Count Chemical
    formula     		InChI;
    InChIKey     		SMILES Ligand
    Name
    18001
    A3X    		 1 C10 H13 N3 O2 S InChI=1S/C10H13N3O2S/c1-6
    (12-13-10(11)16)7-3-4-8(1
    4)9(5-7)15-2/h3-5,14H,1-2
    H3,(H3,11,13,16)/b12-6+;
    LSGUOKMONPPTRD-WUXMJOGZSA-N    		 CC(=NNC(=S)N)c1ccc(c(c1)OC)O; C/C(=N\NC(
    =S)N)/c1ccc(c(c1)OC)O; COc1cc(ccc1O)C(C)
    =NNC(N)=S; COc1cc(ccc1O)\C(C)=N\NC(N)=S    		 N-(3-metoxy-4-hydroxy-acetophenone)thiosemicarbazone;
    1-[(E)-1-(3-methoxy-4-oxidanyl-phenyl)ethylideneamino]thiourea
    18002
    A3Y    		 2 C19 H26 F3 N5 O2 InChI=1S/C19H26F3N5O2/c20
    -19(21,22)16-10-17(26-6-4
    -25(5-7-26)8-9-28)24-18(1
    5(16)11-23)27-3-1-2-14(12
    -27)13-29/h10,14,28-29H,1
    -9,12-13H2/t14-/m0/s1;
    XNJVLRJGPUMHDH-AWEZNQCLSA-N    		 c1c(c(c(nc1N2CCN(CC2)CCO)N3CCC[C@@H](C3)
    CO)C#N)C(F)(F)F; OCCN1CCN(CC1)c2cc(c(C#N
    )c(n2)N3CCC[C@H](CO)C3)C(F)(F)F; N3(CCN(
    c2cc(C(F)(F)F)c(c(N1CC(CCC1)CO)n2)C#N)CC
    3)CCO; c1c(c(c(nc1N2CCN(CC2)CCO)N3CCCC(C
    3)CO)C#N)C(F)(F)F; OCCN1CCN(CC1)c2cc(c(C
    #N)c(n2)N3CCC[CH](CO)C3)C(F)(F)F    		 6-[4-(2-hydroxyethyl)piperazin-1-yl]-2-[(3S)-3-(hydroxymethyl)piperidin-1-yl]-4-(trifluoromethyl)pyridine-3-carbonitrile
    18003
    A3Z    		 1 C15 H27 N2 O8 P S InChI=1S/C15H27N2O8PS/c1-
    4-5-12(19)27-9-8-16-11(18
    )6-7-17-14(21)13(20)15(2,
    3)10-25-26(22,23)24/h4-5,
    13,20H,6-10H2,1-3H3,(H,16
    ,18)(H,17,21)(H2,22,23,24
    )/b5-4+/t13-/m0/s1;
    NQHWDUVVQOKJBX-IHVVCDCBSA-N    		 CC=CC(=O)SCCNC(=O)CCNC(=O)C(C(C)(C)COP(=
    O)(O)O)O; CC=CC(=O)SCCNC(=O)CCNC(=O)[CH]
    (O)C(C)(C)CO[P](O)(O)=O; C/C=C/C(=O)SCCN
    C(=O)CCNC(=O)[C@H](O)C(C)(C)CO[P](O)(O)=
    O; C/C=C/C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(
    C)(C)COP(=O)(O)O)O    		 ~{S}-[2-[3-[[(2~{R})-3,3-dimethyl-2-oxidanyl-4-phosphonooxy-butanoyl]amino]propanoylamino]ethyl] (~{E})-but-2-enethioate
    18004
    A40
    ZINC000058638479    		 0 C11 H17 N6 O6 P InChI=1S/C11H17N6O6P/c1-1
    3-11-15-9(12)8-10(16-11)1
    7(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)(
    H3,12,13,15,16)/t5-,6+,7+
    /m0/s1;
    CADXCCUKYVHUJO-RRKCRQDMSA-N    		 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    		 N2-METHYL 2'-DEOXYADENOSINE 5'-MONOPHOSPHATE
    18005
    A41
    CHEMBL378927
    DB07313
    ZINC000014964411    		 1 C14 H13 N O4 S InChI=1S/C14H13NO4S/c1-10
    -7-8-13(12(9-10)14(16)17)
    15-20(18,19)11-5-3-2-4-6-
    11/h2-9,15H,1H3,(H,16,17);
    HXQLTRSIZRSFTR-UHFFFAOYSA-N    		 O=S(=O)(Nc1ccc(cc1C(=O)O)C)c2ccccc2; Cc1
    ccc(c(c1)C(=O)O)NS(=O)(=O)c2ccccc2; Cc1c
    cc(N[S](=O)(=O)c2ccccc2)c(c1)C(O)=O    		 5-METHYL-2-[(PHENYLSULFONYL)AMINO]BENZOIC ACID
    18006
    A42
    CHEMBL207994
    DB07314
    ZINC000014956359    		 1 C14 H12 Cl N5 O3 InChI=1S/C14H12ClN5O3/c1-
    22-11-4-12(23-2)10(3-9(11
    )15)19-14(21)20-13-7-17-8
    (5-16)6-18-13/h3-4,6-7H,1
    -2H3,(H2,18,19,20,21);
    URQYPXQXSVUVRG-UHFFFAOYSA-N    		 N#Cc1ncc(nc1)NC(=O)Nc2cc(Cl)c(OC)cc2OC;
    COc1cc(c(cc1NC(=O)Nc2cnc(cn2)C#N)Cl)OC;
    COc1cc(OC)c(NC(=O)Nc2cnc(cn2)C#N)cc1Cl    		 1-(5-CHLORO-2,4-DIMETHOXYPHENYL)-3-(5-CYANOPYRAZIN-2-YL)UREA
    18007
    A43
    ZINC000058632620    		 0 C10 H15 N6 O5 P InChI=1S/C10H15N6O5P/c11-
    5-1-7(21-6(5)2-20-22(17,1
    8)19)16-4-15-8-9(12)13-3-
    14-10(8)16/h3-7H,1-2,11H2
    ,(H2,12,13,14)(H2,17,18,1
    9)/t5-,6+,7+/m0/s1;
    CQMGILZSAPHZQF-RRKCRQDMSA-N    		 c1nc(c2c(n1)n(cn2)[C@H]3C[C@@H]([C@H](O3
    )COP(=O)(O)O)N)N; O=P(O)(O)OCC3OC(n2cnc1
    c(ncnc12)N)CC3N; N[CH]1C[CH](O[CH]1CO[P]
    (O)(O)=O)n2cnc3c(N)ncnc23; c1nc(c2c(n1)n
    (cn2)C3CC(C(O3)COP(=O)(O)O)N)N; N[C@H]1C
    [C@@H](O[C@@H]1CO[P](O)(O)=O)n2cnc3c(N)n
    cnc23    		 3'-AMINO DEOXYADENOSINE 5'-MONOPHOSPHATE
    18008
    A44
    ZINC000058632852    		 0 C13 H20 N5 O8 P InChI=1S/C13H20N5O8P/c1-2
    3-2-3-24-10-9(19)7(4-25-2
    7(20,21)22)26-13(10)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;
    SZPMFMOOEUYAMU-QYVSTXNMSA-N    		 COCCO[C@@H]1[C@H](O)[C@@H](CO[P](O)(O)=O
    )O[C@H]1n2cnc3c(N)ncnc23; COCCOC1C(C(OC1
    n2cnc3c2ncnc3N)COP(=O)(O)O)O; O=P(O)(O)O
    CC3OC(n2cnc1c(ncnc12)N)C(OCCOC)C3O; COCC
    O[C@@H]1[C@@H]([C@H](O[C@H]1n2cnc3c2ncnc
    3N)COP(=O)(O)O)O; COCCO[CH]1[CH](O)[CH](
    CO[P](O)(O)=O)O[CH]1n2cnc3c(N)ncnc23    		 2'-O-METHYOXYETHYL-ADENOSINE 5'-MONOPHOSPHATE
    18009
    A45
    CHEMBL265758
    DB01906
    ZINC000006535065    		 1 C11 H8 N6 O3 InChI=1S/C11H8N6O3/c12-11
    -13-8-7(9(18)14-11)15-17(
    16-8)6-3-1-2-5(4-6)10(19)
    20/h1-4H,(H,19,20)(H3,12,
    13,14,16,18);
    KNLLRZNGRRRPEW-UHFFFAOYSA-N    		 Nc1nc(O)c2nn(nc2n1)c3cccc(c3)C(O)=O; O=C
    (O)c1cc(ccc1)n2nc3nc(nc(O)c3n2)N; c1cc(c
    c(c1)n2nc3c(n2)nc(nc3O)N)C(=O)O    		 3-(5-AMINO-7-HYDROXY-[1,2,3]TRIAZOLO[4,5-D]PYRIMIDIN-2-YL)-BENZOIC ACID
    18010
    A46
    DB07315
    ZINC000013975043    		 4 C17 H15 Cl N2 O3 InChI=1S/C17H15ClN2O3/c18
    -12-3-6-14-11(7-12)8-15(2
    0-14)17(23)19-13-4-1-10(2
    -5-13)16(22)9-21/h1-8,16,
    20-22H,9H2,(H,19,23)/t16-
    /m0/s1;
    SHCHFGSUYJUEBR-INIZCTEOSA-N    		 OC[C@H](O)c1ccc(NC(=O)c2[nH]c3ccc(Cl)cc3
    c2)cc1; OC[CH](O)c1ccc(NC(=O)c2[nH]c3ccc
    (Cl)cc3c2)cc1; c1cc(ccc1[C@H](CO)O)NC(=O
    )c2cc3cc(ccc3[nH]2)Cl; Clc1cc2c(cc1)nc(c
    2)C(=O)Nc3ccc(cc3)C(O)CO; c1cc(ccc1C(CO)
    O)NC(=O)c2cc3cc(ccc3[nH]2)Cl    		 5-chloro-N-{4-[(1R)-1,2-dihydroxyethyl]phenyl}-1H-indole-2-carboxamide
    18011
    A47
    ZINC000058632856    		 0 C11 H16 N5 O7 P InChI=1S/C11H16N5O7P/c1-2
    1-15-10-9-11(13-4-12-10)1
    6(5-14-9)8-2-6(17)7(23-8)
    3-22-24(18,19)20/h4-8,17H
    ,2-3H2,1H3,(H,12,13,15)(H
    2,18,19,20)/t6-,7+,8+/m0/
    s1;
    QJYOZLCAFJUNMR-XLPZGREQSA-N    		 CONc1c2c(ncn1)n(cn2)C3CC(C(O3)COP(=O)(O)
    O)O; CONc1c2c(ncn1)n(cn2)[C@H]3C[C@@H]([
    C@H](O3)COP(=O)(O)O)O; CONc1ncnc2n(cnc12
    )[CH]3C[CH](O)[CH](CO[P](O)(O)=O)O3; CON
    c1ncnc2n(cnc12)[C@H]3C[C@H](O)[C@@H](CO[
    P](O)(O)=O)O3; O=P(O)(O)OCC3OC(n2cnc1c2n
    cnc1NOC)CC3O    		 N6-METHOXY ADENOSINE 5'-MONOPHOSPHATE
    18012
    A48
    CHEMBL1230722
    ZINC000195359629    		 2 C26 H29 B F3 N O InChI=1S/C26H29BF3NO/c1-1
    6-11-18(3)24(19(4)12-16)2
    7(25-20(5)13-17(2)14-21(2
    5)6)31(15-26(28,29)30)22-
    7-9-23(32)10-8-22/h7-14,3
    2H,15H2,1-6H3;
    DWBQXWOHSLDMOS-UHFFFAOYSA-N    		 Cc1cc(C)c(B(N(CC(F)(F)F)c2ccc(O)cc2)c3c(
    C)cc(C)cc3C)c(C)c1; B(c1c(cc(cc1C)C)C)(c
    2c(cc(cc2C)C)C)N(CC(F)(F)F)c3ccc(cc3)O;
    FC(F)(F)CN(c1ccc(O)cc1)B(c2c(cc(cc2C)C)C
    )c3c(cc(cc3C)C)C    		 4-[(DIMESITYLBORYL)(2,2,2-TRIFLUOROETHYL)AMINO]PHENOL;
    (N-2,2,2-TRIFLUOROETHYL-P-HYDROXYLANILINO)DIMESITYLBORANE
    18013
    A49
    CHEMBL453620
    DB07316
    ZINC000037868583    		 1 C23 H30 F3 N3 O3 InChI=1S/C23H30F3N3O3/c1-
    21(32,23(24,25)26)16-4-2-
    15(3-5-16)19(30)29(17-6-7
    -17)18-8-12-28(13-9-18)14
    -22(10-11-22)20(27)31/h2-
    5,17-18,32H,6-14H2,1H3,(H
    2,27,31)/t21-/m0/s1;
    FAVXIEFZKPJZRT-NRFANRHFSA-N    		 C[C](O)(c1ccc(cc1)C(=O)N(C2CC2)C3CCN(CC3
    )CC4(CC4)C(N)=O)C(F)(F)F; C[C@](O)(c1ccc
    (cc1)C(=O)N(C2CC2)C3CCN(CC3)CC4(CC4)C(N)
    =O)C(F)(F)F; CC(c1ccc(cc1)C(=O)N(C2CC2)C
    3CCN(CC3)CC4(CC4)C(=O)N)(C(F)(F)F)O; FC(
    F)(F)C(O)(c1ccc(cc1)C(=O)N(C3CCN(CC2(C(=
    O)N)CC2)CC3)C4CC4)C; C[C@](c1ccc(cc1)C(=
    O)N(C2CC2)C3CCN(CC3)CC4(CC4)C(=O)N)(C(F)
    (F)F)O    		 N-{1-[(1-carbamoylcyclopropyl)methyl]piperidin-4-yl}-N-cyclopropyl-4-[(1S)-2,2,2-trifluoro-1-hydroxy-1-methylethyl]benzamide
    18014
    A4A
    CHEMBL603073    		 0 C16 H9 N O3 InChI=1S/C16H9NO3/c18-16-
    10-6-12-15(20-7-19-12)14-
    9-4-2-1-3-8(9)5-11(17-16)
    13(10)14/h1-6H,7H2,(H,17,
    18);
    KPVDACWQNCRKTG-UHFFFAOYSA-N    		 O=C1Nc2cc3ccccc3c4c5OCOc5cc1c24; c1ccc2c
    (c1)cc3c4c2c5c(cc4C(=O)N3)OCO5; O=C3Nc4c
    2c(c1OCOc1cc23)c5c(c4)cccc5    		 [1,3]benzodioxolo[6,5,4-cd]benzo[f]indol-5(6H)-one;
    Aristolactam II
    18015
    A4B
    CHEMBL4225463    		 1 C14 H14 Cl N O InChI=1S/C14H14ClNO/c1-17
    -14-5-3-2-4-12(14)11-7-6-
    10(9-16)8-13(11)15/h2-8H,
    9,16H2,1H3;
    LRYGKGSWWOPVKM-UHFFFAOYSA-N    		 COc1ccccc1c2ccc(cc2Cl)CN; COc1ccccc1c2cc
    c(CN)cc2Cl    		 [3-chloranyl-4-(2-methoxyphenyl)phenyl]methanamine
    18016
    A4C
    CHEMBL345716
    ZINC000027653455    		 0 C42 H50 N8 O2 InChI=1S/C42H50N8O2/c1-49
    (2)27-25-45-41(51)33-19-1
    3-17-31-37(29-15-7-9-21-3
    5(29)47-39(31)33)43-23-11
    -5-6-12-24-44-38-30-16-8-
    10-22-36(30)48-40-32(38)1
    8-14-20-34(40)42(52)46-26
    -28-50(3)4/h7-10,13-22H,5
    -6,11-12,23-28H2,1-4H3,(H
    ,43,47)(H,44,48)(H,45,51)
    (H,46,52);
    ATHNVLFOCKEETH-UHFFFAOYSA-N    		 CN(C)CCNC(=O)c1cccc2c1nc3ccccc3c2NCCCCCC
    Nc4c5ccccc5nc6c4cccc6C(=O)NCCN(C)C; CN(C
    )CCNC(=O)c1cccc2c(NCCCCCCNc3c4ccccc4nc5c
    (cccc35)C(=O)NCCN(C)C)c6ccccc6nc12; O=C(
    NCCN(C)C)c3c2nc1c(cccc1)c(c2ccc3)NCCCCCC
    Nc4c6c(nc5c4cccc5C(=O)NCCN(C)C)cccc6    		 9,9'-(HEXANE-1,6-DIYLDIIMINO)BIS{N-[2-(DIMETHYLAMINO)ETHYL]ACRIDINE-4-CARBOXAMIDE}
    18017
    A4D
    CHEMBL1230723
    ZINC000005139067    		 5 C10 H13 N5 O3 S InChI=1S/C10H13N5O3S/c11-
    8-5-9(13-2-12-8)15(3-14-5
    )10-7(17)6(16)4(1-19)18-1
    0/h2-4,6-7,10,16-17,19H,1
    H2,(H2,11,12,13)/t4-,6-,7
    -,10-/m1/s1;
    HLJHWWUZHBUUAC-KQYNXXCUSA-N    		 Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CS)[C@@H](
    O)[C@H]3O; Nc1ncnc2n(cnc12)[CH]3O[CH](CS
    )[CH](O)[CH]3O; c1nc(c2c(n1)n(cn2)C3C(C(
    C(O3)CS)O)O)N; c1nc(c2c(n1)n(cn2)[C@H]3[
    C@@H]([C@@H]([C@H](O3)CS)O)O)N; n2c1c(nc
    nc1n(c2)C3OC(C(O)C3O)CS)N    		 5'-thioadenosine
    18018
    A4E    		 2 C30 H43 F N5 O3 InChI=1S/C30H42FN5O3/c1-2
    0-14-35(25(13-32-20)15-34
    -9-10-39-18-21(34)2)16-28
    (38)36-19-30(3,4)29-27(36
    )12-23(26(17-37)33-29)11-
    22-5-7-24(31)8-6-22/h5-8,
    12,20-21,25,32,37H,9-11,1
    3-19H2,1-4H3/p+1/t20-,21-
    ,25-/m1/s1;
    YCXOHEXZVKOGEV-DNRQZRRGSA-O    		 CC1CN(C(C[NH2+]1)CN2CCOCC2C)CC(=O)N3CC(c
    4c3cc(c(n4)CO)Cc5ccc(cc5)F)(C)C; C[C@@H]
    1CN([C@H](C[NH2+]1)CN2CCOC[C@H]2C)CC(=O)
    N3CC(c4c3cc(c(n4)CO)Cc5ccc(cc5)F)(C)C; C
    [C@@H]1CN(CC(=O)N2CC(C)(C)c3nc(CO)c(Cc4c
    cc(F)cc4)cc23)[C@H](C[NH2+]1)CN5CCOC[C@H
    ]5C; C[CH]1CN(CC(=O)N2CC(C)(C)c3nc(CO)c(
    Cc4ccc(F)cc4)cc23)[CH](C[NH2+]1)CN5CCOC[
    CH]5C    		 1-[6-[(4-fluorophenyl)methyl]-5-(hydroxymethyl)-3,3-dimethyl-2~{H}-pyrrolo[3,2-b]pyridin-1-yl]-2-[(2~{R},5~{R})-5-methyl-2-[[(3~{R})-3-methylmorpholin-4-yl]methyl]piperazin-4-ium-1-yl]ethanone
    18019
    A4F
    CHEMBL1315872
    ZINC000005223920    		 1 C20 H13 N O5 InChI=1S/C20H13NO5/c21-10
    -1-4-13(16(7-10)20(24)25)
    19-14-5-2-11(22)8-17(14)2
    6-18-9-12(23)3-6-15(18)19
    /h1-9,22H,21H2,(H,24,25);
    UTUYQGGHTUQHQQ-UHFFFAOYSA-N    		 Nc1ccc(c(c1)C(O)=O)C2=C3C=CC(=O)C=C3Oc4c
    c(O)ccc24; c1cc(c(cc1N)C(=O)O)C2=C3C=CC(
    =O)C=C3Oc4c2ccc(c4)O; OC(c1cc(N)ccc1C2=C
    4C=CC(C=C4Oc3c2ccc(c3)O)=O)=O    		 5-amino-2-(6-hydroxy-3-oxo-3H-xanthen-9-yl)benzoic acid;
    5-aminofluorescein
    18020
    A4G
    CHEMBL4086173    		 3 C13 H18 N4 O InChI=1S/C13H18N4O/c1-9-5
    -14-12-11(9)13(16-8-15-12
    )17-4-2-3-10(6-17)7-18/h5
    ,8,10,18H,2-4,6-7H2,1H3,(
    H,14,15,16)/t10-/m1/s1;
    YDGQZYCXWPQCTM-SNVBAGLBSA-N    		 Cc1c[nH]c2ncnc(N3CCC[C@@H](CO)C3)c12; n2
    c1ncc(C)c1c(nc2)N3CCCC(CO)C3; Cc1c[nH]c2
    c1c(ncn2)N3CCCC(C3)CO; Cc1c[nH]c2c1c(ncn
    2)N3CCC[C@H](C3)CO; Cc1c[nH]c2ncnc(N3CCC
    [CH](CO)C3)c12    		 [(3R)-1-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]methanol
    18021
    A4H    		 1 C17 H22 O4 InChI=1S/C17H22O4/c1-11-8
    -14(18)10-16(2,3)17(11,21
    )7-6-13(9-15(19)20)12-4-5
    -12/h6-9,12,21H,4-5,10H2,
    1-3H3,(H,19,20)/b7-6+,13-
    9+/t17-/m1/s1;
    HKEUSUYMMUPOQP-PZUGTFMISA-N    		 CC1=CC(=O)CC([C@]1(/C=C/C(=C\C(=O)O)/C2C
    C2)O)(C)C; CC1=CC(=O)CC(C)(C)[C]1(O)C=CC
    (=CC(O)=O)C2CC2; CC1=CC(=O)CC(C1(C=CC(=C
    C(=O)O)C2CC2)O)(C)C; CC1=CC(=O)CC(C)(C)[
    C@@]1(O)\C=C\C(=C/C(O)=O)C2CC2    		 (2~{Z},4~{E})-3-cyclopropyl-5-[(1~{S})-2,6,6-trimethyl-1-oxidanyl-4-oxidanylidene-cyclohex-2-en-1-yl]penta-2,4-dienoic acid
    18022
    A4I
    CHEMBL1201182
    DB06287    		 8 C56 H87 N O16 InChI=1S/C56H87NO16/c1-33
    -17-13-12-14-18-34(2)45(6
    8-9)29-41-22-20-39(7)56(6
    7,73-41)51(63)52(64)57-24
    -16-15-19-42(57)53(65)71-
    46(30-43(60)35(3)26-38(6)
    49(62)50(70-11)48(61)37(5
    )25-33)36(4)27-40-21-23-4
    4(47(28-40)69-10)72-54(66
    )55(8,31-58)32-59/h12-14,
    17-18,26,33,35-37,39-42,4
    4-47,49-50,58-59,62,67H,1
    5-16,19-25,27-32H2,1-11H3
    /b14-12+,17-13+,34-18+,38
    -26+/t33-,35-,36-,37-,39-
    ,40+,41+,42+,44-,45+,46+,
    47-,49-,50+,56-/m1/s1;
    CBPNZQVSJQDFBE-FUXHJELOSA-N    		 CC(CO)(CO)C(=O)OC1CCC(CC1OC)CC(C)C1OC(=O
    )C2CCCCN2C(=O)C(=O)C2(O)OC(CC(OC)C(C)=CC
    =CC=CC(C)CC(C)C(=O)C(OC)C(O)C(C)=CC(C)C(
    =O)C1)CCC2C; CO[C@@H]1C[C@@H](CC[C@H]1OC
    (=O)C(C)(CO)CO)C[C@@H](C)[C@@H]2CC(=O)[C
    @H](C)\C=C(C)\[C@@H](O)[C@@H](OC)C(=O)[C
    @H](C)C[C@H](C)/C=C/C=C/C=C(C)/[C@H](C[C
    @@H]3CC[C@@H](C)[C@@](O)(O3)C(=O)C(=O)N4
    CCCC[C@H]4C(=O)O2)OC; CC1CCC2CC(C(=CC=CC
    =CC(CC(C(=O)C(C(C(=CC(C(=O)CC(OC(=O)C3CC
    CCN3C(=O)C(=O)C1(O2)O)C(C)CC4CCC(C(C4)OC
    )OC(=O)C(C)(CO)CO)C)C)O)OC)C)C)C)OC; CO[
    CH]1C[CH](CC[CH]1OC(=O)C(C)(CO)CO)C[CH](
    C)[CH]2CC(=O)[CH](C)C=C(C)[CH](O)[CH](OC
    )C(=O)[CH](C)C[CH](C)C=CC=CC=C(C)[CH](C[
    CH]3CC[CH](C)[C](O)(O3)C(=O)C(=O)N4CCCC[
    CH]4C(=O)O2)OC; C[C@@H]1CC[C@H]2C[C@@H](
    /C(=C/C=C/C=C/[C@H](C[C@H](C(=O)[C@@H]([
    C@@H](/C(=C/[C@H](C(=O)C[C@H](OC(=O)[C@@
    H]3CCCCN3C(=O)C(=O)[C@@]1(O2)O)[C@H](C)C
    [C@@H]4CC[C@H]([C@@H](C4)OC)OC(=O)C(C)(C
    O)CO)C)/C)O)OC)C)C)/C)OC    		 (1R,2R,4S)-4-{(2R)-2-[(3S,6R,7E,9R,10R,12R,14S,15E,17E,19E,21S,23S,26R,27R,30S,34aS)-9,27-dihydroxy-10,21-dimethoxy-6,8,12,14,20,26-hexamethyl-1,5,11,28,29-pentaoxo-1,4,5,6,9,10,11,12,13,14,21,22,23,24,25,26,27,28,29,31,32,33,34,34a-tetracosahydro-3H-23,27-epoxypyrido[2,1-c][1,4]oxazacyclohentriacontin-3-yl]propyl}-2-methoxycyclohexyl 3-hydroxy-2-(hydroxymethyl)-2-methylpropanoate;
    Temsirolimus
    18023
    A4J
    CHEMBL4070442    		 2 C16 H19 F3 N4 O3 InChI=1S/C16H19F3N4O3/c1-
    15(26)2-3-22(8-15)14-9(5-
    20)10(16(17,18)19)4-13(21
    -14)23-6-11(24)12(25)7-23
    /h4,11-12,24-26H,2-3,6-8H
    2,1H3/t11-,12-,15-/m0/s1;
    FAXXYODRCHXHTQ-HUBLWGQQSA-N    		 C[C]1(O)CCN(C1)c2nc(cc(c2C#N)C(F)(F)F)N3
    C[CH](O)[CH](O)C3; C[C@]1(O)CCN(C1)c2nc(
    cc(c2C#N)C(F)(F)F)N3C[C@H](O)[C@@H](O)C3
    ; N1(CC(C(O)C1)O)c2nc(c(c(c2)C(F)(F)F)C#
    N)N3CCC(C)(C3)O; CC1(CCN(C1)c2c(c(cc(n2)
    N3CC(C(C3)O)O)C(F)(F)F)C#N)O; C[C@@]1(CC
    N(C1)c2c(c(cc(n2)N3C[C@@H]([C@H](C3)O)O)
    C(F)(F)F)C#N)O    		 6-[(3S,4S)-3,4-dihydroxypyrrolidin-1-yl]-2-[(3S)-3-hydroxy-3-methylpyrrolidin-1-yl]-4-(trifluoromethyl)pyridine-3-carbonitrile
    18024
    A4K    		 1 C15 H15 F3 O4 InChI=1S/C15H15F3O4/c1-9-
    6-11(19)8-13(2,3)14(9,22)
    5-4-10(7-12(20)21)15(16,1
    7)18/h6-7,22H,8H2,1-3H3,(
    H,20,21)/b10-7+/t14-/m1/s
    1;
    CQNKVZZCXKPIPC-DNGMOHDESA-N    		 CC1=CC(=O)CC(C1(C#CC(=CC(=O)O)C(F)(F)F)O
    )(C)C; CC1=CC(=O)CC([C@]1(C#C/C(=C\C(=O)
    O)/C(F)(F)F)O)(C)C; CC1=CC(=O)CC(C)(C)[C
    @@]1(O)C#C\C(=C/C(O)=O)C(F)(F)F; CC1=CC(
    =O)CC(C)(C)[C]1(O)C#CC(=CC(O)=O)C(F)(F)F    		 (~{E})-3-(trifluoromethyl)-5-[(1~{S})-2,6,6-trimethyl-1-oxidanyl-4-oxidanylidene-cyclohex-2-en-1-yl]pent-2-en-4-ynoic acid
    18025
    A4L    		 0 C46 H73 Cl N11 O7 InChI=1S/C46H72ClN11O7/c1
    -30(60)53-39(16-7-12-26-5
    2-42-34-20-18-31(47)27-41
    (34)54-36-21-19-33(65-2)2
    8-35(36)42)45(63)55-37(14
    -4-9-23-49)43(61)44(62)38
    (15-5-10-24-50)56-46(64)4
    0(17-6-11-25-51)58-57-32(
    29-59)13-3-8-22-48/h18-21
    ,27-29,32,37-40,57-58H,3-
    17,22-26,48-51H2,1-2H3,(H
    ,52,54)(H,53,60)(H,55,63)
    (H,56,64)/p+1/t32?,37?,38
    ?,39-,40?/m1/s1;
    UBQMMWHASWFFFO-QDCRQMTFSA-O    		 COc1ccc2[nH+]c3cc(Cl)ccc3c(NCCCC[CH](NC(
    C)=O)C(=O)NC(CCCCN)C(=O)C(=O)C(CCCCN)NC(
    =O)C(CCCCN)NNC(CCCCN)C=O)c2c1; COc1ccc2[
    nH+]c3cc(Cl)ccc3c(NCCCC[C@@H](NC(C)=O)C(
    =O)NC(CCCCN)C(=O)C(=O)C(CCCCN)NC(=O)C(CC
    CCN)NNC(CCCCN)C=O)c2c1; CC(=O)NC(CCCCNc1
    c2ccc(cc2[nH+]c3c1cc(cc3)OC)Cl)C(=O)NC(C
    CCCN)C(=O)C(=O)C(CCCCN)NC(=O)C(CCCCN)NNC
    (CCCCN)C=O; CC(=O)N[C@H](CCCCNc1c2ccc(cc
    2[nH+]c3c1cc(cc3)OC)Cl)C(=O)N[C@H](CCCCN
    )C(=O)C(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN
    )NN[C@@H](CCCCN)C=O; O=CC(NNC(C(=O)NC(C(
    =O)C(=O)C(NC(=O)C(NC(=O)C)CCCCNc2c1cc(OC
    )ccc1[nH+]c3c2ccc(Cl)c3)CCCCN)CCCCN)CCCC
    N)CCCCN    		 9-[(5-(ACETYLAMINO)-6-{[(1S,4R)-8-AMINO-4-[((2R)-6-AMINO-2-{2-[(1S)-5-AMINO-1-FORMYLPENTYL]HYDRAZINO}HEXANOYL)AMINO]-1-(4-AMINOBUTYL)-2,3-DIOXOOCTYL]AMINO}-6-OXOHEXYL)AMINO]-6-CHLORO-2-METHOXYACRIDINIUM
    18026
    A4M
    CHEMBL4439045    		 1 C26 H38 N10 O InChI=1S/C26H38N10O/c1-18
    -29-24(27)23-25(30-18)36(
    17-28-23)21-15-35(16-21)2
    6(37)22-13-20(32(2)31-22)
    14-33-9-11-34(12-10-33)19
    -7-5-3-4-6-8-19/h13,17,19
    ,21H,3-12,14-16H2,1-2H3,(
    H2,27,29,30);
    YBGLVGMKTGYRQH-UHFFFAOYSA-N    		 Cc1nc(c2c(n1)n(cn2)C3CN(C3)C(=O)c4cc(n(n
    4)C)CN5CCN(CC5)C6CCCCCC6)N; c21c(nc(nc1n
    (cn2)C6CN(C(c5cc(CN4CCN(C3CCCCCC3)CC4)n(
    C)n5)=O)C6)C)N; Cn1nc(cc1CN2CCN(CC2)C3CC
    CCCC3)C(=O)N4CC(C4)n5cnc6c(N)nc(C)nc56    		 [3-(6-amino-2-methyl-9H-purin-9-yl)azetidin-1-yl]{5-[(4-cycloheptylpiperazin-1-yl)methyl]-1-methyl-1H-pyrazol-3-yl}methanone
    18027
    A4N
    CHEMBL4227626    		 4 C14 H14 Cl N InChI=1S/C14H14ClN/c1-10-
    4-2-3-5-12(10)13-7-6-11(9
    -16)8-14(13)15/h2-8H,9,16
    H2,1H3;
    KEDHDUMTTSHKCU-UHFFFAOYSA-N    		 Cc1ccccc1c2ccc(cc2Cl)CN; Cc1ccccc1c2ccc(
    CN)cc2Cl    		 [3-chloranyl-4-(2-methylphenyl)phenyl]methanamine
    18028
    A4O
    CHEMBL243127
    ZINC000000130919    		 1 C8 H9 N3 O2 S InChI=1S/C8H9N3O2S/c9-8(1
    4)11-10-4-5-1-2-6(12)3-7(
    5)13/h1-4,12-13H,(H3,9,11
    ,14)/b10-4+;
    DZTQPWJXTVXKJK-ONNFQVAWSA-N    		 NC(=S)NN=Cc1ccc(O)cc1O; c1cc(c(cc1O)O)C=
    NNC(=S)N; c1cc(c(cc1O)O)/C=N/NC(=S)N; NC
    (=S)N/N=C/c1ccc(O)cc1O    		 N-(2,4-dihydroxybenzylidene)-thiosemicarbazone;
    1-[(E)-[2,4-bis(oxidanyl)phenyl]methylideneamino]thiourea
    18029
    A4P
    DB04158
    ZINC000098208626    		 1 C17 H24 N10 O17 P4 InChI=1S/C17H24N10O17P4/c
    18-12-8-14(22-4-21-12)27(
    5-23-8)16-11(29)10(28)7(4
    1-16)3-40-46(33,34)43-48(
    37,38)44-47(35,36)42-45(3
    1,32)39-2-6-1-20-13-9(24-
    6)15(30)26-17(19)25-13/h4
    -5,7,10-11,16,28-29H,1-3H
    2,(H,31,32)(H,33,34)(H,35
    ,36)(H,37,38)(H2,18,21,22
    )(H4,19,20,25,26,30)/t7-,
    10-,11-,16-/m1/s1;
    ZKRKFZJAQKKHKL-SUGPNEFASA-N    		 c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C
    @H](O3)CO[P@@](=O)(O)O[P@@](=O)(O)O[P@@]
    (=O)(O)O[P@@](=O)(O)OCC4=NC5=C(NC4)N=C(N
    C5=O)N)O)O)N; O=C2NC(=NC=1NCC(=NC=12)COP
    (=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OCC5OC
    (n4cnc3c(ncnc34)N)C(O)C5O)N; NC1=NC2=C(N
    =C(CN2)CO[P](O)(=O)O[P](O)(=O)O[P](O)(=O
    )O[P](O)(=O)OC[CH]3O[CH]([CH](O)[CH]3O)n
    4cnc5c(N)ncnc45)C(=O)N1; NC1=NC2=C(N=C(C
    N2)CO[P@@](O)(=O)O[P@@](O)(=O)O[P@@](O)(
    =O)O[P@@](O)(=O)OC[C@H]3O[C@H]([C@H](O)[
    C@@H]3O)n4cnc5c(N)ncnc45)C(=O)N1; c1nc(c
    2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(
    O)OP(=O)(O)OP(=O)(O)OCC4=NC5=C(NC4)N=C(N
    C5=O)N)O)O)N    		 6-(ADENOSINE TETRAPHOSPHATE-METHYL)-7,8-DIHYDROPTERIN
    18030
    A4Q
    CHEMBL4224990    		 3 C15 H16 Cl N InChI=1S/C15H16ClN/c1-2-1
    2-5-3-4-6-13(12)14-8-7-11
    (10-17)9-15(14)16/h3-9H,2
    ,10,17H2,1H3;
    VCAZMKAHPZWESR-UHFFFAOYSA-N    		 CCc1ccccc1c2ccc(cc2Cl)CN; CCc1ccccc1c2cc
    c(CN)cc2Cl    		 [3-chloranyl-4-(2-ethylphenyl)phenyl]methanamine
    18031
    A4R
    CHEMBL4238063    		 2 C26 H39 N5 O S InChI=1S/C26H39N5OS/c1-17
    (2)25-29-28-18(3)31(25)22
    -15-20-10-11-21(16-22)30(
    20)13-12-23(24-9-6-14-33-
    24)27-26(32)19-7-4-5-8-19
    /h6,9,14,17,19-23H,4-5,7-
    8,10-13,15-16H2,1-3H3,(H,
    27,32)/t20-,21+,22-,23-/m
    0/s1;
    FKHCEPANSGYZPM-BJESRGMDSA-N    		 CC(C)c1nnc(C)n1[CH]2C[CH]3CC[CH](C2)N3CC
    [CH](NC(=O)C4CCCC4)c5sccc5; Cc1nnc(n1C2C
    C3CCC(C2)N3CCC(c4cccs4)NC(=O)C5CCCC5)C(C
    )C; CC(C)c1nnc(C)n1[C@H]2C[C@@H]3CC[C@H]
    (C2)N3CC[C@H](NC(=O)C4CCCC4)c5sccc5; Cc1
    nnc(n1C2C[C@H]3CC[C@@H](C2)N3CC[C@@H](c4
    cccs4)NC(=O)C5CCCC5)C(C)C; Cc1nnc(n1C2CC
    3CCC(C2)N3CCC(NC(=O)C4CCCC4)c5cccs5)C(C)
    C    		 N-[(1S)-3-{(3-exo)-3-[3-methyl-5-(propan-2-yl)-4H-1,2,4-triazol-4-yl]-8-azabicyclo[3.2.1]octan-8-yl}-1-(thiophen-2-yl)propyl]cyclopentanecarboxamide
    18032
    A4S
    CHEMBL2009270    		 1 C16 H25 N O7 P2 InChI=1S/C16H25NO7P2/c1-1
    4(11-12-23-26(21,22)24-25
    (18,19)20)7-6-8-15(2)13-1
    7-16-9-4-3-5-10-16/h3-5,8
    -11,17H,6-7,12-13H2,1-2H3
    ,(H,21,22)(H2,18,19,20)/b
    14-11+,15-8+;
    HODAIPJPJAZJEY-GGQZXFEVSA-N    		 C/C(=C\COP(=O)(O)OP(=O)(O)O)/CCC=C(C)CNc
    1ccccc1; CC(CCC=C(C)CNc1ccccc1)=CCO[P](O
    )(=O)O[P](O)(O)=O; O=P(O)(O)OP(=O)(O)OC/
    C=C(\C)CC/C=C(/CNc1ccccc1)C; CC(\CC\C=C(
    C)\CNc1ccccc1)=C/CO[P](O)(=O)O[P](O)(O)=
    O; CC(=CCOP(=O)(O)OP(=O)(O)O)CCC=C(C)CNc
    1ccccc1    		 (2E,6E)-3,7-dimethyl-8-(phenylamino)octa-2,6-dien-1-yl trihydrogen diphosphate;
    anilinogeranyl diphosphate
    18033
    A4T
    CHEMBL4225845    		 1 C13 H11 Cl F N InChI=1S/C13H11ClFN/c14-1
    2-7-9(8-16)5-6-10(12)11-3
    -1-2-4-13(11)15/h1-7H,8,1
    6H2;
    RDVSUVUAPHOYAU-UHFFFAOYSA-N    		 c1ccc(c(c1)c2ccc(cc2Cl)CN)F; NCc1ccc(c(C
    l)c1)c2ccccc2F    		 [3-chloranyl-4-(2-fluorophenyl)phenyl]methanamine
    18034
    A4U
    CHEMBL5423601    		 2 C39 H45 N7 O3 InChI=1S/C39H45N7O3/c1-27
    -30-10-11-33-25-41-37-13-
    12-36(43-46(33)37)39(48)4
    0-14-6-4-3-5-7-19-49-34(2
    3-30)24-35(27)38(47)42-32
    -21-28(20-31(22-32)29-8-9
    -29)26-45-17-15-44(2)16-1
    8-45/h12-13,20-25,29H,3-9
    ,14-19,26H2,1-2H3,(H,40,4
    8)(H,42,47);
    YOBIWCLAYQWPPW-UHFFFAOYSA-N    		 CN1CCN(CC1)Cc2cc(NC(=O)c3cc4OCCCCCCCNC(=
    O)c5ccc6ncc(C#Cc(c4)c3C)n6n5)cc(c2)C7CC7
    ; Cc1c2cc(cc1C(=O)Nc3cc(cc(c3)C4CC4)CN5C
    CN(CC5)C)OCCCCCCCNC(=O)c6ccc7ncc(n7n6)C#
    C2    		 N-(3-cyclopropyl-5-((4-methylpiperazin-1-yl)methyl)phenyl)-4^6-methyl-14-oxo-5-oxa-13-aza-1(3,6)-imidazo[1,2-b]pyridazina-4(1,3)-benzenacyclotetradecaphan-2-yne-4^5-carboxamide
    18035
    A4V
    CHEMBL1183228    		 2 C12 H12 N5 InChI=1S/C12H11N5/c13-11-
    10-12(15-7-14-10)17(8-16-
    11)6-9-4-2-1-3-5-9/h1-5,7
    -8H,6H2,(H2,13,14,15)/p+1;
    SNSNPCORSVPUTC-UHFFFAOYSA-O    		 c1ccc(cc1)C[n+]2cnc(c3c2[nH]cn3)N; n2c[n
    +](c1c(ncn1)c2N)Cc3ccccc3; Nc1nc[n+](Cc2
    ccccc2)c3[nH]cnc13    		 3-benzyladenine
    18036
    A4W    		 3 C9 H9 Cl F N O S InChI=1S/C9H9ClFNOS/c10-6
    -2-1-3-7(9(6)11)12-8(13)4
    -5-14/h1-3,14H,4-5H2,(H,1
    2,13);
    FJMFVECBBBBHPH-UHFFFAOYSA-N    		 c1cc(c(c(c1)Cl)F)NC(=O)CCS; Fc1c(Cl)cccc
    1NC(=O)CCS    		 ~{N}-(3-chloranyl-2-fluoranyl-phenyl)-3-sulfanyl-propanamide
    18037
    A4X
    CHEMBL4249798    		 1 C27 H39 F2 N5 O S InChI=1S/C27H39F2N5OS/c1-
    17(2)25-32-31-18(3)34(25)
    23-14-21-4-5-22(15-23)33(
    21)12-8-24(20-9-13-36-16-
    20)30-26(35)19-6-10-27(28
    ,29)11-7-19/h9,13,16-17,1
    9,21-24H,4-8,10-12,14-15H
    2,1-3H3,(H,30,35)/t21-,22
    +,23-,24-/m0/s1;
    KESMRFWRGXZDEF-KIHHCIJBSA-N    		 CC(C)c1nnc(C)n1[C@@H]2C[C@H]3CC[C@@H](C2
    )N3CC[C@H](NC(=O)C4CCC(F)(F)CC4)c5cscc5;
    Cc1nnc(n1C2C[C@H]3CC[C@@H](C2)N3CC[C@@H
    ](c4ccsc4)NC(=O)C5CCC(CC5)(F)F)C(C)C; CC
    (C)c1nnc(C)n1[CH]2C[CH]3CC[CH](C2)N3CC[C
    H](NC(=O)C4CCC(F)(F)CC4)c5cscc5; Cc1nnc(
    n1C2CC3CCC(C2)N3CCC(c4ccsc4)NC(=O)C5CCC(
    CC5)(F)F)C(C)C; c1(C(C)C)n(c(C)nn1)C2CC5
    CCC(C2)N5CCC(NC(C3CCC(F)(F)CC3)=O)c4ccsc
    4    		 4,4-difluoro-N-[(1S)-3-{(3-exo)-3-[3-methyl-5-(propan-2-yl)-4H-1,2,4-triazol-4-yl]-8-azabicyclo[3.2.1]octan-8-yl}-1-(thiophen-3-yl)propyl]cyclohexane-1-carboxamide
    18038
    A4Y    		 2 C17 H28 N4 O11 P2 S InChI=1S/C17H28N4O11P2S/c
    1-9-12(5-6-31-34(29,30)32
    -33(26,27)28)35-17(16(4,2
    5)15(3,24)14(22)23)20-13-
    11(8-21(9)17)7-18-10(2)19
    -13/h7,9,12,24-25H,5-6,8H
    2,1-4H3,(H,22,23)(H,29,30
    )(H,18,19,20)(H2,26,27,28
    )/t9-,12+,15+,16-,17-/m0/
    s1;
    AMCOUTJLRZHMEE-PLEBXABZSA-N    		 C(CC3C(N2Cc1cnc(C)nc1NC2(C(O)(C(O)(C(O)=
    O)C)C)S3)C)OP(O)(=O)OP(O)(O)=O; Cc1ncc2c
    (n1)NC3(N(C2)C(C(S3)CCOP(=O)(O)OP(=O)(O)
    O)C)C(C)(C(C)(C(=O)O)O)O; C[CH]1[CH](CCO
    [P](O)(=O)O[P](O)(O)=O)S[C]2(Nc3nc(C)ncc
    3CN12)[C](C)(O)[C](C)(O)C(O)=O; Cc1ncc2c
    (n1)N[C@]3(N(C2)[C@H]([C@H](S3)CCOP(=O)(
    O)OP(=O)(O)O)C)[C@](C)([C@@](C)(C(=O)O)O
    )O; C[C@H]1[C@@H](CCO[P](O)(=O)O[P](O)(O
    )=O)S[C@]2(Nc3nc(C)ncc3CN12)[C@@](C)(O)[
    C@](C)(O)C(O)=O    		 (2S,3S)-2,3-dihydroxy-3-[(7S,8R,9aS)-8-(2-{[(R)-hydroxy(phosphonooxy)phosphoryl]oxy}ethyl)-2,7-dimethyl-5,7,8,10-tetrahydro-9aH-pyrimido[4,5-d][1,3]thiazolo[3,2-a]pyrimidin-9a-yl]-2-methylbutanoic acid
    18039
    A4Z
    CHEMBL94394
    DB13346
    ZINC000003871797    		 1 C12 H17 N O3 InChI=1S/C12H17NO3/c1-2-3
    -8-16-11-6-4-10(5-7-11)9-
    12(14)13-15/h4-7,15H,2-3,
    8-9H2,1H3,(H,13,14);
    MXJWRABVEGLYDG-UHFFFAOYSA-N    		 CCCCOc1ccc(cc1)CC(=O)NO; C(C(=O)NO)c1ccc
    (cc1)OCCCC; CCCCOc1ccc(CC(=O)NO)cc1    		 2-(4-butoxyphenyl)-N-hydroxyacetamide
    18040
    A50    		 1 C26 H31 N O3 S InChI=1S/C26H31NO3S/c1-2-
    3-4-7-21-9-10-23(20-24(21
    )11-14-25-8-5-6-17-27-25)
    22-12-15-26(16-13-22)31(2
    9,30)19-18-28/h5-6,8-10,1
    2-13,15-17,20,28H,2-4,7,1
    1,14,18-19H2,1H3;
    XVDZECBAHSYSPZ-UHFFFAOYSA-N    		 CCCCCc1ccc(cc1CCc2ccccn2)c3ccc(cc3)S(=O)
    (=O)CCO; CCCCCc1ccc(cc1CCc2ccccn2)c3ccc(
    cc3)[S](=O)(=O)CCO; c3c(S(CCO)(=O)=O)ccc
    (c2cc(CCc1ccccn1)c(cc2)CCCCC)c3    		 2-({4'-pentyl-3'-[2-(pyridin-2-yl)ethyl][1,1'-biphenyl]-4-yl}sulfonyl)ethan-1-ol
    18041
    A51
    CHEMBL486921
    DB07317    		 1 C11 H11 N O2 InChI=1S/C11H11NO2/c13-11
    -9(6-7-14-11)8-12-10-4-2-
    1-3-5-10/h1-5,8,12H,6-7H2
    /b9-8+;
    BKXNPYSVWOVZGX-CMDGGOBGSA-N    		 O=C1OCCC1=CNc2ccccc2; c1ccc(cc1)N\C=C\2/
    CCOC2=O; O=C1OCC\C1=C/Nc2ccccc2; O=C/2OC
    CC\2=C\Nc1ccccc1; c1ccc(cc1)NC=C2CCOC2=O    		 (3E)-3-[(phenylamino)methylidene]dihydrofuran-2(3H)-one
    18042
    A52    		 1 C20 H23 B N6 O9 P InChI=1S/C20H25BN6O9P/c1-
    2-31-11-5-3-4-10-12(6-22)
    34-21(14(10)11)35-16-13(7
    -32-37(28,29)30)33-20(17(
    16)36-21)27-9-26-15-18(23
    )24-8-25-19(15)27/h3-5,8-
    9,12-13,16-17,20H,2,6-7,2
    2H2,1H3,(H2,23,24,25)(H2,
    28,29,30)/q-1/p-2/t12-,13
    -,16-,17-,20-,21+/m1/s1;
    WLOBNXOMDQETEC-IMBSHPNCSA-L    		 CCOc1cccc2[C@@H](CN)O[B-]3(O[C@@H]4[C@@H
    ](CO[P]([O-])([O-])=O)O[C@H]([C@@H]4O3)n
    5cnc6c(N)ncnc56)c12; [B-]12(c3c(cccc3OCC
    )[C@H](O1)CN)O[C@@H]4[C@H](O[C@H]([C@@H]
    4O2)n5cnc6c5ncnc6N)COP(=O)([O-])[O-]; CC
    Oc1cccc2[CH](CN)O[B-]3(O[CH]4[CH](CO[P](
    [O-])([O-])=O)O[CH]([CH]4O3)n5cnc6c(N)nc
    nc56)c12; [B-]12(c3c(cccc3OCC)C(O1)CN)OC
    4C(OC(C4O2)n5cnc6c5ncnc6N)COP(=O)([O-])[
    O-]    		 3-AMINOMETHYL-7-(ETHOXY)-3H-BENZO[C][1,2]OXABOROL-1-OL modified adenosine
    18043
    A53
    CHEMBL1230726
    ZINC000006718486    		 1 C29 H25 N5 O2 InChI=1S/C29H25N5O2/c30-2
    1(10-20-15-33-27-6-2-1-5-
    24(20)27)17-36-23-11-19(1
    4-31-16-23)18-7-8-28-25(1
    2-18)26(29(35)34-28)13-22
    -4-3-9-32-22/h1-9,11-16,2
    1,32-33H,10,17,30H2,(H,34
    ,35)/b26-13-/t21-/m0/s1;
    DQMKXCKXZQEVJU-VHLXNKDGSA-N    		 c1ccc2c(c1)c(c[nH]2)CC(COc3cc(cnc3)c4ccc
    5c(c4)C(=Cc6ccc[nH]6)C(=O)N5)N; N[CH](CO
    c1cncc(c1)c2ccc3NC(=O)C(=Cc4[nH]ccc4)c3c
    2)Cc5c[nH]c6ccccc56; c1ccc2c(c1)c(c[nH]2
    )C[C@@H](COc3cc(cnc3)c4ccc5c(c4)/C(=C/c6
    ccc[nH]6)/C(=O)N5)N; N[C@H](COc1cncc(c1)
    c2ccc3NC(=O)\C(=C/c4[nH]ccc4)c3c2)Cc5c[n
    H]c6ccccc56; O=C3C(=C\c1cccn1)/c2cc(ccc2
    N3)c6cc(OCC(N)Cc5c4ccccc4nc5)cnc6    		 5-{5-[(S)-2-AMINO-3-(1H-INDOL-3-YL)-PROPOXYL]-PYRIDIN-3-YL}-3-[1-(1H-PYRROL-2-YL)-METH-(Z)-YLIDENE]-1,3-DIHYDRO-INDOL-2-ONE
    18044
    A54
    CHEMBL1738761
    ZINC000066166913    		 2 C16 H15 Cl N2 O InChI=1S/C16H15ClN2O/c17-
    14-7-6-13(11-19)16(10-14)
    20-15(8-9-18)12-4-2-1-3-5
    -12/h1-7,10,15H,8-9,18H2/
    t15-/m1/s1;
    GPCXUXJZOSOVLY-OAHLLOKOSA-N    		 NCC[CH](Oc1cc(Cl)ccc1C#N)c2ccccc2; c1ccc
    (cc1)C(CCN)Oc2cc(ccc2C#N)Cl; c1ccc(cc1)[
    C@@H](CCN)Oc2cc(ccc2C#N)Cl; NCC[C@@H](Oc
    1cc(Cl)ccc1C#N)c2ccccc2    		 2-[(1R)-3-amino-1-phenyl-propoxy]-4-chloro-benzonitrile;
    AR-C141954
    18045
    A55
    DB07318
    ZINC000039187979    		 2 C15 H14 F2 N4 O2 InChI=1S/C15H14F2N4O2/c16
    -9-1-2-10(17)13-12(9)14(1
    8)21-11(20-13)3-5-19-15(2
    2)8-4-6-23-7-8/h1-2,4,6-7
    ,11,20H,3,5H2,(H2,18,21)(
    H,19,22)/t11-/m1/s1;
    BOAUWUUBSXECNL-LLVKDONJSA-N    		 NC1=N[C@H](CCNC(=O)c2cocc2)Nc3c(F)ccc(F)
    c13; c1cc(c2c(c1F)C(=NC(N2)CCNC(=O)c3cco
    c3)N)F; c1cc(c2c(c1F)C(=N[C@@H](N2)CCNC(
    =O)c3ccoc3)N)F; O=C(NCCC2N=C(N)c1c(F)ccc
    (F)c1N2)c3ccoc3; NC1=N[CH](CCNC(=O)c2coc
    c2)Nc3c(F)ccc(F)c13    		 N-[2-(4-AMINO-5,8-DIFLUORO-1,2-DIHYDROQUINAZOLIN-2-YL)ETHYL]-3-FURAMIDE
    18046
    A56
    DB07319
    ZINC000036966120    		 4 C13 H10 Br N5 InChI=1S/C13H10BrN5/c14-1
    0-6-8-4-2-1-3-7(8)5-9(10)
    11-17-12(15)19-13(16)18-1
    1/h1-6H,(H4,15,16,17,18,1
    9);
    RXSSKAZHCZWJPP-UHFFFAOYSA-N    		 c1ccc2cc(c(cc2c1)c3nc(nc(n3)N)N)Br; Nc1n
    c(N)nc(n1)c2cc3ccccc3cc2Br; Brc3c(c1nc(n
    c(n1)N)N)cc2ccccc2c3    		 6-(3-BROMO-2-NAPHTHYL)-1,3,5-TRIAZINE-2,4-DIAMINE
    18047
    A57    		 1 C17 H26 N3 InChI=1S/C17H26N3/c1-12(2
    )16-8-14(5)9-17(13(3)4)20
    (16)7-6-15-10-18-11-19-15
    /h8-13H,6-7H2,1-5H3,(H,18
    ,19)/q+1;
    ZQQVIOCQWYORSR-UHFFFAOYSA-N    		 CC(C)c1cc(C)cc(C(C)C)[n+]1CCc2[nH]cnc2;
    Cc1cc([n+](c(c1)C(C)C)CCc2cnc[nH]2)C(C)C
    ; CC(C)c1cc(C)cc([n+]1CCc2cncn2)C(C)C    		 1-[2-(1H-imidazol-5-yl)ethyl]-4-methyl-2,6-di(propan-2-yl)pyridin-1-ium
    18048
    A58
    CHEMBL395752
    ZINC000100035387    		 2 C25 H27 N3 O2 InChI=1S/C25H27N3O2/c1-15
    -2-9-20(10-3-15)26-14-16-
    4-11-21-19(12-16)13-22-23
    (27-28-24(21)22)17-5-7-18
    (8-6-17)25(29)30/h4-8,11-
    12,15,20,26H,2-3,9-10,13-
    14H2,1H3,(H,27,28)(H,29,3
    0)/t15-,20+;
    MEDLHZCDTXWLOC-GSXCWMCISA-N    		 C[CH]1CC[CH](CC1)NCc2ccc3c(Cc4c3[nH]nc4c
    5ccc(cc5)C(O)=O)c2; CC1CCC(CC1)NCc2ccc-3
    c(c2)Cc4c3[nH]nc4c5ccc(cc5)C(=O)O; C[C@@
    H]1CC[C@@H](CC1)NCc2ccc3c(Cc4c3[nH]nc4c5
    ccc(cc5)C(O)=O)c2; O=C(O)c5ccc(c2nnc3c1c
    cc(cc1Cc23)CNC4CCC(C)CC4)cc5    		 4-(6-{[(4-METHYLCYCLOHEXYL)AMINO]METHYL}-1,4-DIHYDROINDENO[1,2-C]PYRAZOL-3-YL)BENZOIC ACID
    18049
    A59    		 1 C26 H29 N O3 S InChI=1S/C26H29NO3S/c1-2-
    3-4-7-21-9-10-23(20-24(21
    )11-14-25-8-5-6-17-27-25)
    22-12-15-26(16-13-22)31(2
    9,30)19-18-28/h5-6,8-17,2
    0,28H,2-4,7,18-19H2,1H3/b
    14-11-;
    CNGQPWUWCYALEW-KAMYIIQDSA-N    		 CCCCCc1ccc(cc1/C=C\c2ccccn2)c3ccc(cc3)S(
    =O)(=O)CCO; c3c(S(CCO)(=O)=O)ccc(c2cc([C
    @H]=Cc1ccccn1)c(cc2)CCCCC)c3; CCCCCc1ccc
    (cc1C=Cc2ccccn2)c3ccc(cc3)[S](=O)(=O)CCO
    ; CCCCCc1ccc(cc1C=Cc2ccccn2)c3ccc(cc3)S(
    =O)(=O)CCO; CCCCCc1ccc(cc1\C=C/c2ccccn2)
    c3ccc(cc3)[S](=O)(=O)CCO    		 2-({4'-pentyl-3'-[(Z)-2-(pyridin-2-yl)ethenyl][1,1'-biphenyl]-4-yl}sulfonyl)ethan-1-ol
    18050
    A5A
    CHEMBL1163065
    DB03376    		 31 C13 H19 N7 O7 S InChI=1S/C13H19N7O7S/c1-5
    (14)12(23)19-28(24,25)26-
    2-6-8(21)9(22)13(27-6)20-
    4-18-7-10(15)16-3-17-11(7
    )20/h3-6,8-9,13,21-22H,2,
    14H2,1H3,(H,19,23)(H2,15,
    16,17)/t5-,6+,8+,9+,13+/m
    0/s1;
    CWWYMWDIYBJVLP-YTMOPEAISA-N    		 C[C@@H](C(=O)NS(=O)(=O)OC[C@@H]1[C@H]([C
    @H]([C@@H](O1)n2cnc3c2ncnc3N)O)O)N; C[CH
    ](N)C(=O)N[S](=O)(=O)OC[CH]1O[CH]([CH](O
    )[CH]1O)n2cnc3c(N)ncnc23; CC(C(=O)NS(=O)
    (=O)OCC1C(C(C(O1)n2cnc3c2ncnc3N)O)O)N; C
    [C@H](N)C(=O)N[S](=O)(=O)OC[C@H]1O[C@H](
    [C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23; O=C(N
    S(=O)(=O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
    )C(N)C    		 '5'-O-(N-(L-ALANYL)-SULFAMOYL)ADENOSINE
    18051
    A5B
    CHEMBL483158
    DB05220
    ZINC000040939534    		 3 C27 H20 Cl F N4 O4 InChI=1S/C27H20ClFN4O4/c1
    -36-21-5-3-4-20(29)23(21)
    25-19-10-15(28)6-8-17(19)
    24-14(12-30-25)13-31-27(3
    3-24)32-16-7-9-18(26(34)3
    5)22(11-16)37-2/h3-11,13H
    ,12H2,1-2H3,(H,34,35)(H,3
    1,32,33);
    ZLHFILGSQDJULK-UHFFFAOYSA-N    		 COc1cccc(c1C2=NCc3cnc(nc3-c4c2cc(cc4)Cl)
    Nc5ccc(c(c5)OC)C(=O)O)F; COc1cccc(F)c1C2
    =NCc3cnc(Nc4ccc(C(O)=O)c(OC)c4)nc3c5ccc(
    Cl)cc25; COc1cc(ccc1C(O)=O)Nc2nc3c(cn2)C
    N=C(c4c3ccc(Cl)c4)c5c(F)cccc5OC    		 alisertib
    18052
    A5C    		 0 C6 H12 O6 InChI=1S/C6H12O6/c7-1-2(8
    )5-3(9)4(10)6(11)12-5/h2-
    11H,1H2/t2-,3-,4+,5+,6+/m
    0/s1;
    AVVWPBAENSWJCB-HGVZOGFYSA-N    		 C(C(C1C(C(C(O1)O)O)O)O)O; OC[CH](O)[CH]1
    O[CH](O)[CH](O)[CH]1O; OC1C(OC(O)C1O)C(O
    )CO; OC[C@H](O)[C@H]1O[C@@H](O)[C@H](O)[
    C@@H]1O; C([C@@H]([C@@H]1[C@H]([C@H]([C@
    @H](O1)O)O)O)O)O    		 alpha-L-talofuranose;
    alpha-L-talose;
    L-talose;
    talose;
    (2R,3R,4S,5R)-5-[(1S)-1,2-DIHYDROXYETHYL]OXOLANE-2,3,4-TRIOL
    18053
    A5D
    CHEMBL1230729
    ZINC000058638432    		 2 C17 H19 N5 O3 S2 InChI=1S/C17H19N5O3S2/c18
    -15-12-16(20-8-19-15)22(9
    -21-12)17-14(24)13(23)11(
    25-17)7-27-26-6-10-4-2-1-
    3-5-10/h1-5,8-9,11,13-14,
    17,23-24H,6-7H2,(H2,18,19
    ,20)/t11-,13-,14-,17-/m1/
    s1;
    DBQUNXDCOIKHGM-LSCFUAHRSA-N    		 c1ccc(cc1)CSSC[C@@H]2[C@H]([C@H]([C@@H](
    O2)n3cnc4c3ncnc4N)O)O; c1ccc(cc1)CSSCC2C
    (C(C(O2)n3cnc4c3ncnc4N)O)O; Nc1ncnc2n(cn
    c12)[CH]3O[CH](CSSCc4ccccc4)[CH](O)[CH]3
    O; Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CSSCc4c
    cccc4)[C@@H](O)[C@H]3O; n2c1c(ncnc1n(c2)
    C3OC(C(O)C3O)CSSCc4ccccc4)N    		 (2R,3R,4S,5S)-2-(6-amino-9H-purin-9-yl)-5-[(benzyldisulfanyl)methyl]tetrahydrofuran-3,4-diol
    18054
    A5E
    ZINC000000129237    		 1 C8 H8 N2 O S InChI=1S/C8H8N2OS/c11-8-4
    -3-6(9-10-8)7-2-1-5-12-7/
    h1-2,5H,3-4H2,(H,10,11);
    SLIODHPLYGIMCY-UHFFFAOYSA-N    		 O=C1CCC(=NN1)c2sccc2; c1cc(sc1)C2=NNC(=O
    )CC2    		 3-thiophen-2-yl-4,5-dihydro-1~{H}-pyridazin-6-one
    18055
    A5F
    CHEMBL3939284
    ZINC000144488152    		 2 C20 H23 N3 O4 InChI=1S/C20H23N3O4/c1-20
    (2,21)17(19(26)23-27)22-1
    8(25)14-9-7-13(8-10-14)5-
    3-4-6-15-11-16(15)12-24/h
    7-10,15-17,24,27H,11-12,2
    1H2,1-2H3,(H,22,25)(H,23,
    26)/t15-,16+,17-/m1/s1;
    GOCUUDXEOKIQRU-IXDOHACOSA-N    		 CC(C)([C@@H](C(=O)NO)NC(=O)c1ccc(cc1)C#C
    C#C[C@@H]2C[C@H]2CO)N; CC(C)(N)[CH](NC(=
    O)c1ccc(cc1)C#CC#C[CH]2C[CH]2CO)C(=O)NO;
    CC(C)(C(C(=O)NO)NC(=O)c1ccc(cc1)C#CC#CC
    2CC2CO)N; CC(C)(N)[C@H](NC(=O)c1ccc(cc1)
    C#CC#C[C@@H]2C[C@H]2CO)C(=O)NO    		 N-[(2S)-3-azanyl-3-methyl-1-(oxidanylamino)-1-oxidanylidene-butan-2-yl]-4-[4-[(1R,2R)-2-(hydroxymethyl)cyclopropyl]buta -1,3-diynyl]benzamide;
    ACHN-975
    18056
    A5G
    CHEMBL5201780    		 1 C16 H17 F2 N5 S InChI=1S/C16H17F2N5S/c1-1
    6(19)4-6-22(7-5-16)15-21-
    23-13(9-20-14(23)24-15)11
    -3-2-10(17)8-12(11)18/h2-
    3,8-9H,4-7,19H2,1H3;
    ZGROGDMIGGHZAV-UHFFFAOYSA-N    		 Fc1ccc(c2cnc3sc(nn23)N2CCC(C)(N)CC2)c(F)
    c1; CC1(N)CCN(CC1)c2sc3ncc(n3n2)c4ccc(F)
    cc4F; CC1(CCN(CC1)c2nn3c(cnc3s2)c4ccc(cc
    4F)F)N    		 1-[(4S)-5-(2,4-difluorophenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]-4-methylpiperidin-4-amine;
    INE963
    18057
    A5H
    ZINC000000040277    		 2 C11 H9 Cl N2 S InChI=1S/C11H9ClN2S/c12-9
    -3-1-8(2-4-9)10-7-15-11-1
    3-5-6-14(10)11/h1-4,7H,5-
    6H2;
    DFKOPKKSCIVOAK-UHFFFAOYSA-N    		 Clc1ccc(cc1)C2=CSC3=NCCN23; c1cc(ccc1C2=
    CSC3=NCCN23)Cl    		 3-(4-chlorophenyl)-5,6-dihydroimidazo[2,1-b][1,3]thiazole
    18058
    A5I
    CHEMBL1910224
    ZINC000005357243    		 1 C10 H13 N3 O3 S InChI=1S/C10H13N3O3S/c1-1
    5-7-3-6(5-12-13-10(11)17)
    4-8(16-2)9(7)14/h3-5,14H,
    1-2H3,(H3,11,13,17)/b12-5
    +;
    VQIQQYLIOAABJK-LFYBBSHMSA-N    		 COc1cc(cc(c1O)OC)/C=N/NC(=S)N; COc1cc(cc
    (c1O)OC)C=NNC(=S)N; COc1cc(C=NNC(N)=S)cc
    (OC)c1O; COc1cc(\C=N\NC(N)=S)cc(OC)c1O    		 N-(3,5-dimetoxy-4-hydroxybenzyliden)thiosemicarbazone;
    1-[(E)-(3,5-dimethoxy-4-oxidanyl-phenyl)methylideneamino]thiourea
    18059
    A5J    		 1 C10 H18 N3 O15 P3 InChI=1S/C10H18N3O15P3/c1
    1-9-5(13(16)17)1-4(10(15)
    12-9)7-2-6(14)8(26-7)3-25
    -30(21,22)28-31(23,24)27-
    29(18,19)20/h1,6-8,14,16-
    17H,2-3H2,(H,21,22)(H,23,
    24)(H3,11,12,15)(H2,18,19
    ,20)/t6-,7+,8+/m0/s1;
    KAFFDRNDCIZAAZ-XLPZGREQSA-N    		 c1c(c(nc(c1N(O)O)N)O)C2CC(C(O2)COP(=O)(O
    )OP(=O)(O)OP(=O)(O)O)O; c1c(c(nc(c1N(O)O
    )N)O)[C@H]2C[C@@H]([C@H](O2)COP(=O)(O)OP
    (=O)(O)OP(=O)(O)O)O; Nc1nc(O)c(cc1N(O)O)
    [CH]2C[CH](O)[CH](CO[P](O)(=O)O[P](O)(=O
    )O[P](O)(O)=O)O2; Nc1nc(O)c(cc1N(O)O)[C@
    H]2C[C@H](O)[C@@H](CO[P](O)(=O)O[P](O)(=
    O)O[P](O)(O)=O)O2; N(c1c(nc(c(c1)C2CC(O)
    C(O2)COP(=O)(O)OP(O)(=O)OP(=O)(O)O)O)N)(
    O)O    		 (1R)-1-[6-amino-5-(dihydroxyamino)-2-hydroxypyridin-3-yl]-1,4-anhydro-2-deoxy-5-O-[(S)-hydroxy{[(S)-hydroxy(phosphonooxy)phosphoryl]oxy}phosphoryl]-D-erythro-pentitol
    18060
    A5K
    CHEMBL5641809
    ZINC000006083835    		 1 C11 H13 Cl F3 N3 InChI=1S/C11H13ClF3N3/c12
    -9-6-8(11(13,14)15)7-17-1
    0(9)18-4-1-2-16-3-5-18/h6
    -7,16H,1-5H2;
    PKKLERQDFWUWNM-UHFFFAOYSA-N    		 c1c(cnc(c1Cl)N2CCCNCC2)C(F)(F)F; FC(F)(F
    )c1cnc(N2CCCNCC2)c(Cl)c1    		 1-[3-chloranyl-5-(trifluoromethyl)pyridin-2-yl]-1,4-diazepane
    18061
    A5L    		 0 C10 H13 F N5 O6 P InChI=1S/C10H13FN5O6P/c11
    -5-7(17)4(1-21-23(18,19)2
    0)22-10(5)16-3-15-6-8(12)
    13-2-14-9(6)16/h2-5,7,10,
    17H,1H2,(H2,12,13,14)(H2,
    18,19,20)/t4-,5+,7-,10-/m
    1/s1;
    WMEBOUQKZKATDW-GQTRHBFLSA-N    		 Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(O)=O
    )[CH](O)[CH]3F; Nc1ncnc2n(cnc12)[C@@H]3O
    [C@H](CO[P](O)(O)=O)[C@@H](O)[C@@H]3F; O
    =P(O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(F)C3O;
    c1nc(c2c(n1)n(cn2)[C@H]3[C@H]([C@@H]([C
    @H](O3)COP(=O)(O)O)O)F)N; c1nc(c2c(n1)n(
    cn2)C3C(C(C(O3)COP(=O)(O)O)O)F)N    		 9-(2-deoxy-2-fluoro-5-O-phosphono-beta-D-arabinofuranosyl)-9H-purin-6-amine;
    2'-DEOXY-2'-FLUORO-ARABINO-FURANOSYL ADENINE-5'-PHOSPHATE
    18062
    A5M    		 0 C9 H15 N4 O7 P InChI=1S/C9H15N4O7P/c10-5
    -1-2-13(9(15)12-5)8-6(11)
    7(14)4(20-8)3-19-21(16,17
    )18/h1-2,4,6-8,14H,3,11H2
    ,(H2,10,12,15)(H2,16,17,1
    8)/t4-,6-,7?,8-/m1/s1;
    HGDDYYFPFZSUMP-WDGWZIQESA-N    		 O=C1N=C(N)C=CN1C2OC(C(O)C2N)COP(=O)(O)O;
    N[C@@H]1[C@H](O)[C@@H](CO[P](O)(O)=O)O[
    C@H]1N2C=CC(=NC2=O)N; C1=CN(C(=O)N=C1N)C
    2C(C(C(O2)COP(=O)(O)O)O)N; C1=CN(C(=O)N=
    C1N)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)
    (O)O)O)N; N[CH]1[CH](O)[CH](CO[P](O)(O)=
    O)O[CH]1N2C=CC(=NC2=O)N    		 2'-AMINE-CYTIDINE-5'-MONOPHOSPHATE
    18063
    A5N    		 0 C5 H8 N2 O5 InChI=1S/C5H8N2O5/c6-2(4(
    8)9)1-3(7)12-5(10)11/h2,7
    H,1,6H2,(H,8,9)(H,10,11)/
    b7-3+/t2-/m0/s1;
    CBFIQFJPESIKON-PYTJRISJSA-N    		 N[C@@H](CC(=N)OC(O)=O)C(O)=O; [H]N=C(CC(
    C(=O)O)N)OC(=O)O; O=C(O)C(N)CC(=[N@H])OC
    (=O)O; N[CH](CC(=N)OC(O)=O)C(O)=O; [H]/N
    =C(\C[C@@H](C(=O)O)N)/OC(=O)O    		 O-carboxy-4-imino-L-homoserine
    18064
    A5O
    CHEMBL1230732
    ZINC000002126310    		 4 C10 H14 N5 O7 P InChI=1S/C10H14N5O7P/c11-
    8-5-9(13-2-12-8)15(3-14-5
    )10-7(17)6(16)4(22-10)1-2
    1-23(18,19)20/h2-4,6-7,10
    ,16-17H,1H2,(H2,11,12,13)
    (H2,18,19,20)/t4-,6-,7+,1
    0-/m1/s1;
    UDMBCSSLTHHNCD-UHTZMRCNSA-N    		 Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(O)=O
    )[CH](O)[CH]3O; O=P(O)(O)OCC3OC(n2cnc1c(
    ncnc12)N)C(O)C3O; c1nc(c2c(n1)n(cn2)C3C(
    C(C(O3)COP(=O)(O)O)O)O)N; Nc1ncnc2n(cnc1
    2)[C@@H]3O[C@H](CO[P](O)(O)=O)[C@@H](O)[
    C@@H]3O; c1nc(c2c(n1)n(cn2)[C@H]3[C@H]([
    C@@H]([C@H](O3)COP(=O)(O)O)O)O)N    		 ADENINE ARABINOSE-5'-PHOSPHATE
    18065
    A5P
    DB03745
    ZINC000003871578    		 36 C5 H13 O8 P InChI=1S/C5H13O8P/c6-1-3(
    7)5(9)4(8)2-13-14(10,11)1
    2/h3-9H,1-2H2,(H2,10,11,1
    2)/t3-,4-,5+/m1/s1;
    VJDOAZKNBQCAGE-WDCZJNDASA-N    		 OC[C@@H](O)[C@H](O)[C@H](O)CO[P](O)(O)=O
    ; C(C(C(C(COP(=O)(O)O)O)O)O)O; OC[CH](O)
    [CH](O)[CH](O)CO[P](O)(O)=O; O=P(O)(O)OC
    C(O)C(O)C(O)CO; C([C@H]([C@@H]([C@@H](CO
    P(=O)(O)O)O)O)O)O    		 ARABINOSE-5-PHOSPHATE
    18066
    A5Q
    CHEMBL4570088
    ZINC000000161940    		 1 C9 H6 F3 N3 S InChI=1S/C9H6F3N3S/c10-9(
    11,12)6-3-1-5(2-4-6)7-8(1
    3)16-15-14-7/h1-4H,13H2;
    URPRRYYGDXSCNR-UHFFFAOYSA-N    		 c1cc(ccc1c2c(snn2)N)C(F)(F)F; Nc1snnc1c2
    ccc(cc2)C(F)(F)F    		 4-[4-(trifluoromethyl)phenyl]-1,2,3-thiadiazol-5-amine
    18067
    A5R    		 0 C11 H23 N4 O3 InChI=1S/C11H22N4O3/c12-8
    (4-3-7-15-11(13)14)9(16)5
    -1-2-6-10(17)18/h8H,1-7,1
    2H2,(H,17,18)(H4,13,14,15
    )/p+1/t8-/m0/s1;
    MYCFGDIVKLHPEU-QMMMGPOBSA-O    		 N[CH](CCCNC(N)=[NH2+])C(=O)CCCCC(O)=O; C
    (CCC(=O)O)CC(=O)[C@H](CCCNC(=[NH2+])N)N;
    N[C@@H](CCCNC(N)=[NH2+])C(=O)CCCCC(O)=O
    ; C(CCC(=O)O)CC(=O)C(CCCNC(=[NH2+])N)N;
    O=C(CCCCC(=O)O)C(N)CCCNC(=[NH2+])\N    		 amino{[(4S)-4-amino-9-carboxy-5-oxononyl]amino}methaniminium
    18068
    A5S    		 2 C15 H27 N2 O9 P S InChI=1S/C15H27N2O9PS/c1-
    10(18)8-12(20)28-7-6-16-1
    1(19)4-5-17-14(22)13(21)1
    5(2,3)9-26-27(23,24)25/h1
    3,21H,4-9H2,1-3H3,(H,16,1
    9)(H,17,22)(H2,23,24,25)/
    t13-/m0/s1;
    YNABGOTVLHSZGL-ZDUSSCGKSA-N    		 CC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C
    )(C)CO[P](O)(O)=O; CC(=O)CC(=O)SCCNC(=O)
    CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)O)O; CC(
    =O)CC(=O)SCCNC(=O)CCNC(=O)C(C(C)(C)COP(=
    O)(O)O)O; CC(=O)CC(=O)SCCNC(=O)CCNC(=O)[
    CH](O)C(C)(C)CO[P](O)(O)=O    		 ~{S}-[2-[3-[[(2~{R})-3,3-dimethyl-2-oxidanyl-4-phosphonooxy-butanoyl]amino]propanoylamino]ethyl] 3-oxidanylidenebutanethioate
    18069
    A5T
    CHEMBL509903
    ZINC000039260435    		 2 C33 H32 Cl3 F2 N3 O2 InChI=1S/C33H32Cl3F2N3O2/
    c34-25-5-1-4-21(30(25)35)
    18-41(23-10-11-23)33(42)2
    9-24(15-22-16-39-17-28(29
    )40-22)20-8-6-19(7-9-20)3
    -2-14-43-32-27(38)13-12-2
    6(37)31(32)36/h1,4-9,12-1
    3,22-23,28,39-40H,2-3,10-
    11,14-18H2/t22-,28-/m1/s1;
    SXZFQYPWEANJGQ-SKCUWOTOSA-N    		 c1cc(c(c(c1)Cl)Cl)CN(C2CC2)C(=O)C3=C(C[C
    @@H]4CNC[C@H]3N4)c5ccc(cc5)CCCOc6c(ccc(c
    6Cl)F)F; Fc1ccc(F)c(OCCCc2ccc(cc2)C3=C([
    C@H]4CNC[C@@H](C3)N4)C(=O)N(Cc5cccc(Cl)c
    5Cl)C6CC6)c1Cl; Fc1ccc(F)c(OCCCc2ccc(cc2
    )C3=C([CH]4CNC[CH](C3)N4)C(=O)N(Cc5cccc(
    Cl)c5Cl)C6CC6)c1Cl; Clc1cccc(c1Cl)CN(C(=
    O)C4=C(c2ccc(cc2)CCCOc3c(F)ccc(F)c3Cl)CC
    5NC4CNC5)C6CC6; c1cc(c(c(c1)Cl)Cl)CN(C2C
    C2)C(=O)C3=C(CC4CNCC3N4)c5ccc(cc5)CCCOc6
    c(ccc(c6Cl)F)F    		 (1R,5S)-7-{4-[3-(2-chloro-3,6-difluorophenoxy)propyl]phenyl}-N-cyclopropyl-N-(2,3-dichlorobenzyl)-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide
    18070
    A5U
    ZINC000049587233    		 1 C11 H22 N2 O4 InChI=1S/C11H22N2O4/c1-10
    (2,3)17-9(15)13-11(4,5)7(
    12)8(14)16-6/h7H,12H2,1-6
    H3,(H,13,15)/t7-/m1/s1;
    UTWVEOUYCGZORL-SSDOTTSWSA-N    		 CC(C)(C)OC(=O)NC(C)(C)[C@@H](C(=O)OC)N;
    CC(C)(C)OC(=O)NC(C)(C)C(C(=O)OC)N; COC(=
    O)[CH](N)C(C)(C)NC(=O)OC(C)(C)C; COC(=O)
    [C@@H](N)C(C)(C)NC(=O)OC(C)(C)C    		 methyl (2S)-2-azanyl-3-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
    18071
    A5V
    CHEMBL4795596
    ZINC000059226425    		 2 C16 H25 N O2 InChI=1S/C16H25NO2/c17-10
    -9-16(18)14-7-4-8-15(11-1
    4)19-12-13-5-2-1-3-6-13/h
    4,7-8,11,13,16,18H,1-3,5-
    6,9-10,12,17H2/t16-/m0/s1;
    WJIGGYYSZBWCGC-INIZCTEOSA-N    		 NCC[C@H](O)c1cccc(OCC2CCCCC2)c1; NCC[CH]
    (O)c1cccc(OCC2CCCCC2)c1; O(c1cc(ccc1)C(O
    )CCN)CC2CCCCC2; c1cc(cc(c1)OCC2CCCCC2)C(
    CCN)O; c1cc(cc(c1)OCC2CCCCC2)[C@H](CCN)O    		 (1S)-3-amino-1-[3-(cyclohexylmethoxy)phenyl]propan-1-ol
    18072
    A5W    		 1 C17 H23 N O2 InChI=1S/C17H23NO2/c1-20-
    16-8-3-2-7-15(16)13-9-11-
    18(12-10-13)17(19)14-5-4-
    6-14/h2-3,7-8,13-14H,4-6,
    9-12H2,1H3;
    QTCJMGOUQOSHRR-UHFFFAOYSA-N    		 COc1ccccc1C2CCN(CC2)C(=O)C3CCC3 cyclobutyl-[4-(2-methoxyphenyl)piperidin-1-yl]methanone
    18073
    A5X    		 4 C14 H24 N4 O10 P3 S InChI=1S/C14H23N4O10P3S/c
    1-8-11(4-5-27-31(25,26)28
    -30(22,23)24)32-13(14(3,1
    9)29(20)21)18(8)7-10-6-16
    -9(2)17-12(10)15/h6,19,29
    H,4-5,7H2,1-3H3,(H5-,15,1
    6,17,20,21,22,23,24,25,26
    )/p+1/t14-/m0/s1;
    CAOFPOCACDCAFN-AWEZNQCLSA-O    		 OP(=O)(O)OP(OCCc1c([n+](c(s1)C(P(O)=O)(C
    )O)Cc2cnc(nc2N)C)C)(O)=O; Cc1ncc(C[n+]2c
    (C)c(CCO[P](O)(=O)O[P](O)(O)=O)sc2[C@@](
    C)(O)[PH](O)=O)c(N)n1; Cc1ncc(C[n+]2c(C)
    c(CCO[P](O)(=O)O[P](O)(O)=O)sc2[C](C)(O)
    [PH](O)=O)c(N)n1; Cc1c(sc([n+]1Cc2cnc(nc
    2N)C)C(C)(O)P(=O)O)CCOP(=O)(O)OP(=O)(O)O
    ; Cc1c(sc([n+]1Cc2cnc(nc2N)C)[C@@](C)(O)
    P(=O)O)CCOP(=O)(O)OP(=O)(O)O    		 3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-2-{(1S)-1-hydroxy-1-[(R)-hydroxy(oxo)-lambda~5~-phosphanyl]ethyl}-5-(2-{[(S)-hydroxy(phosphonooxy)phosphoryl]oxy}ethyl)-4-methyl-1,3-thiazol-3-ium
    18074
    A5Y
    CHEMBL4210115    		 1 C21 H17 F N4 O2 S InChI=1S/C21H17FN4O2S/c22
    -15-6-4-5-14(9-15)13-29-2
    1-23-19-18(10-25(24-19)17
    -11-28-12-17)20(27)26(21)
    16-7-2-1-3-8-16/h1-10,17H
    ,11-13H2;
    IBYYWHNJSYBLSJ-UHFFFAOYSA-N    		 c1ccc(cc1)N2C(=O)c3cn(nc3N=C2SCc4cccc(c4
    )F)C5COC5; Fc1cccc(CSC2=Nc3nn(cc3C(=O)N2
    c4ccccc4)C5COC5)c1; N3(C(c2cn(C1COC1)nc2
    N=C3SCc4cc(ccc4)F)=O)c5ccccc5    		 6-{[(3-fluorophenyl)methyl]sulfanyl}-2-(oxetan-3-yl)-5-phenyl-2,5-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one
    18075
    A5Z
    ZINC000000075408    		 2 C11 H9 Cl2 N O2 InChI=1S/C11H9Cl2NO2/c1-6
    -7(5-15)11(14-16-6)10-8(1
    2)3-2-4-9(10)13/h2-4,15H,
    5H2,1H3;
    YDHHKMQOVBJACX-UHFFFAOYSA-N    		 Cc1onc(c1CO)c2c(Cl)cccc2Cl; Cc1c(c(no1)c
    2c(cccc2Cl)Cl)CO    		 [3-[2,6-bis(chloranyl)phenyl]-5-methyl-1,2-oxazol-4-yl]methanol
    18076
    A60
    ZINC000098208628    		 14 C29 H41 N3 O7 S InChI=1S/C29H41N3O7S/c1-3
    -20(4-2)17-32(40(35,36)23
    -12-10-22(30)11-13-23)18-
    26(33)25(16-21-8-6-5-7-9-
    21)31-29(34)39-27-19-38-2
    8-24(27)14-15-37-28/h5-13
    ,20,24-28,33H,3-4,14-19,3
    0H2,1-2H3,(H,31,34)/t24-,
    25-,26+,27-,28+/m0/s1;
    GEBDYIIQOXRGOM-AJIIGFCHSA-N    		 O=S(=O)(c1ccc(N)cc1)N(CC(CC)CC)CC(O)C(NC
    (=O)OC2COC3OCCC23)Cc4ccccc4; CCC(CC)CN(C
    C(C(Cc1ccccc1)NC(=O)OC2COC3C2CCO3)O)S(=O
    )(=O)c4ccc(cc4)N; CCC(CC)CN(C[CH](O)[CH]
    (Cc1ccccc1)NC(=O)O[CH]2CO[CH]3OCC[CH]23)
    [S](=O)(=O)c4ccc(N)cc4; CCC(CC)C[N@@](C[
    C@H]([C@H](Cc1ccccc1)NC(=O)O[C@H]2CO[C@@
    H]3[C@H]2CCO3)O)S(=O)(=O)c4ccc(cc4)N; CC
    C(CC)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)
    O[C@H]2CO[C@H]3OCC[C@@H]23)[S](=O)(=O)c4
    ccc(N)cc4    		 (3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl [(1S,2R)-3-{[(4-aminophenyl)sulfonyl](2-ethylbutyl)amino}-1-benzyl-2-hydroxypropyl]carbamate
    18077
    A61
    ZINC000098208629    		 6 C30 H39 N3 O7 S2 InChI=1S/C30H39N3O7S2/c1-
    3-20(4-2)16-33(42(36,37)2
    2-10-11-24-28(15-22)41-19
    -31-24)17-26(34)25(14-21-
    8-6-5-7-9-21)32-30(35)40-
    27-18-39-29-23(27)12-13-3
    8-29/h5-11,15,19-20,23,25
    -27,29,34H,3-4,12-14,16-1
    8H2,1-2H3,(H,32,35)/t23-,
    25-,26+,27-,29+/m0/s1;
    RAFDIRILGICCDS-OPUPNEDUSA-N    		 CCC(CC)CN(C[CH](O)[CH](Cc1ccccc1)NC(=O)O
    [CH]2CO[CH]3OCC[CH]23)[S](=O)(=O)c4ccc5n
    csc5c4; CCC(CC)CN(CC(C(Cc1ccccc1)NC(=O)O
    C2COC3C2CCO3)O)S(=O)(=O)c4ccc5c(c4)scn5;
    CCC(CC)C[N@@](C[C@H]([C@H](Cc1ccccc1)NC
    (=O)O[C@H]2CO[C@@H]3[C@H]2CCO3)O)S(=O)(=
    O)c4ccc5c(c4)scn5; O=C(OC1C2CCOC2OC1)NC(
    Cc3ccccc3)C(O)CN(CC(CC)CC)S(=O)(=O)c4ccc
    5ncsc5c4; CCC(CC)CN(C[C@@H](O)[C@H](Cc1c
    cccc1)NC(=O)O[C@H]2CO[C@H]3OCC[C@@H]23)[
    S](=O)(=O)c4ccc5ncsc5c4    		 (3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl {(1S,2R)-3-[(1,3-benzothiazol-6-ylsulfonyl)(2-ethylbutyl)amino]-1-benzyl-2-hydroxypropyl}carbamate
    18078
    A62
    ZINC000223872376    		 1 C21 H23 Cl2 N O3 InChI=1S/C21H23Cl2NO3/c22
    -17-5-1-14(2-6-17)9-19(26
    )10-21(27)24-11-16(13-25)
    20(12-24)15-3-7-18(23)8-4
    -15/h1-8,16,19-20,25-26H,
    9-13H2/t16-,19-,20-/m1/s1;
    PKCGAGXONWDTRK-NSISKUIASA-N    		 O=C(N2CC(c1ccc(Cl)cc1)C(CO)C2)CC(O)Cc3cc
    c(Cl)cc3; c1cc(ccc1C[C@H](CC(=O)N2C[C@@H
    ]([C@H](C2)c3ccc(cc3)Cl)CO)O)Cl; c1cc(cc
    c1CC(CC(=O)N2CC(C(C2)c3ccc(cc3)Cl)CO)O)C
    l; OC[CH]1CN(C[CH]1c2ccc(Cl)cc2)C(=O)C[C
    H](O)Cc3ccc(Cl)cc3; OC[C@H]1CN(C[C@@H]1c
    2ccc(Cl)cc2)C(=O)C[C@H](O)Cc3ccc(Cl)cc3    		 (3R)-4-(4-chlorophenyl)-1-[(3S,4R)-3-(4-chlorophenyl)-4-(hydroxymethyl)pyrrolidin-1-yl]-3-hydroxybutan-1-one
    18079
    A63
    CHEMBL16312
    ZINC000000057689    		 2 C16 H12 O3 InChI=1S/C16H12O3/c1-18-1
    2-8-6-11(7-9-12)16-10-14(
    17)13-4-2-3-5-15(13)19-16
    /h2-10H,1H3;
    OMICQBVLCVRFGN-UHFFFAOYSA-N    		 COc1ccc(cc1)C2=CC(=O)c3ccccc3O2; O=C1c3c
    (OC(=C1)c2ccc(OC)cc2)cccc3    		 2-(4-methoxyphenyl)-4H-chromen-4-one
    18080
    A64
    CHEMBL2431867
    ZINC000000135411    		 2 C18 H16 O2 InChI=1S/C18H16O2/c1-12(2
    )13-7-9-14(10-8-13)18-11-
    16(19)15-5-3-4-6-17(15)20
    -18/h3-12H,1-2H3;
    PYTOHIUBXSJKQH-UHFFFAOYSA-N    		 O=C1c3c(OC(=C1)c2ccc(cc2)C(C)C)cccc3; CC
    (C)c1ccc(cc1)C2=CC(=O)c3ccccc3O2    		 4'-ISOPROPYLFLAVONE
    18081
    A65
    CHEMBL1891657
    ZINC000000105809    		 1 C6 H9 N O S3 InChI=1S/C6H9NOS3/c1-9-5-
    4(3-8)6(10-2)11-7-5/h8H,3
    H2,1-2H3;
    SIFVTEYXNRZCMI-UHFFFAOYSA-N    		 CSc1c(c(sn1)SC)CO; CSc1snc(SC)c1CO [3,5-bis(methylsulfanyl)-1,2-thiazol-4-yl]methanol
    18082
    A66
    ZINC000033821175    		 0 C15 H24 N8 O3 InChI=1S/C15H24N8O3/c16-4
    -2-1-3-10(15(25)26)23(6-5
    -17)11(24)7-22-9-21-12-13
    (18)19-8-20-14(12)22/h8-1
    0H,1-7,16-17H2,(H,25,26)(
    H2,18,19,20)/t10-/m1/s1;
    PQFIWSOJMDUDKF-SNVBAGLBSA-N    		 O=C(O)C(N(C(=O)Cn1c2ncnc(c2nc1)N)CCN)CCC
    CN; NCCCC[CH](N(CCN)C(=O)Cn1cnc2c(N)ncnc
    12)C(O)=O; NCCCC[C@@H](N(CCN)C(=O)Cn1cnc
    2c(N)ncnc12)C(O)=O; c1nc(c2c(n1)n(cn2)CC
    (=O)N(CCN)[C@H](CCCCN)C(=O)O)N; c1nc(c2c
    (n1)n(cn2)CC(=O)N(CCN)C(CCCCN)C(=O)O)N    		 N-(3,7-Diaminopurin-6-ylacetyl)-L-lysine;
    2-AMINOETHYLLYSINE-CARBONYLMETHYLENE-ADENINE
    18083
    A68
    ZINC000096174941    		 2 C29 H43 N3 O6 S InChI=1S/C29H43N3O6S/c1-7
    -21(4)28(30-22(5)33)29(35
    )31-26(17-23-11-9-8-10-12
    -23)27(34)19-32(18-20(2)3
    )39(36,37)25-15-13-24(38-
    6)14-16-25/h8-16,20-21,26
    -28,34H,7,17-19H2,1-6H3,(
    H,30,33)(H,31,35)/t21-,26
    -,27+,28-/m0/s1;
    SMFNBADPJMISMS-PSRPIYIESA-N    		 CCC(C)C(C(=O)NC(Cc1ccccc1)C(CN(CC(C)C)S(
    =O)(=O)c2ccc(cc2)OC)O)NC(=O)C; CC[C@H](C
    )[C@@H](C(=O)N[C@@H](Cc1ccccc1)[C@@H](C[
    N@](CC(C)C)S(=O)(=O)c2ccc(cc2)OC)O)NC(=O
    )C; CC[CH](C)[CH](NC(C)=O)C(=O)N[CH](Cc1
    ccccc1)[CH](O)CN(CC(C)C)[S](=O)(=O)c2ccc
    (OC)cc2; CC[C@H](C)[C@H](NC(C)=O)C(=O)N[
    C@@H](Cc1ccccc1)[C@H](O)CN(CC(C)C)[S](=O
    )(=O)c2ccc(OC)cc2; O=S(=O)(N(CC(C)C)CC(O
    )C(NC(=O)C(NC(=O)C)C(C)CC)Cc1ccccc1)c2cc
    c(OC)cc2    		 N~2~-acetyl-N-[(2S,3R)-3-hydroxy-4-{[(4-methoxyphenyl)sulfonyl](2-methylpropyl)amino}-1-phenylbutan-2-yl]-L-isoleucinamide
    18084
    A69
    ZINC000096174939    		 2 C33 H33 N3 O5 S2 InChI=1S/C33H33N3O5S2/c37
    -27-15-7-14-26(20-27)33(3
    9)35-30(19-25-11-5-2-6-12
    -25)31(38)22-36(18-8-13-2
    4-9-3-1-4-10-24)43(40,41)
    28-16-17-29-32(21-28)42-2
    3-34-29/h1-7,9-12,14-17,2
    0-21,23,30-31,37-38H,8,13
    ,18-19,22H2,(H,35,39)/t30
    -,31+/m0/s1;
    OLPAULVXKPQQPH-IOWSJCHKSA-N    		 c1ccc(cc1)CCCN(CC(C(Cc2ccccc2)NC(=O)c3cc
    cc(c3)O)O)S(=O)(=O)c4ccc5c(c4)scn5; O=C(
    c1cccc(O)c1)NC(Cc2ccccc2)C(O)CN(CCCc3ccc
    cc3)S(=O)(=O)c4ccc5ncsc5c4; O[CH](CN(CCC
    c1ccccc1)[S](=O)(=O)c2ccc3ncsc3c2)[CH](C
    c4ccccc4)NC(=O)c5cccc(O)c5; c1ccc(cc1)CC
    C[N@@](C[C@H]([C@H](Cc2ccccc2)NC(=O)c3cc
    cc(c3)O)O)S(=O)(=O)c4ccc5c(c4)scn5; O[C@
    H](CN(CCCc1ccccc1)[S](=O)(=O)c2ccc3ncsc3
    c2)[C@H](Cc4ccccc4)NC(=O)c5cccc(O)c5    		 N-{(2S,3R)-4-[(1,3-benzothiazol-6-ylsulfonyl)(3-phenylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl}-3-hydroxybenzamide
    18085
    A6A
    ZINC000098208630    		 0 C11 H16 N5 O7 P InChI=1S/C11H16N5O7P/c12-
    10-7-11(14-3-13-10)16(4-1
    5-7)5-1-22-6(9(18)8(5)17)
    2-23-24(19,20)21/h3-6,8-9
    ,17-18H,1-2H2,(H2,12,13,1
    4)(H2,19,20,21)/t5-,6-,8+
    ,9-/m1/s1;
    WJZBVGLXFAAYLT-MTSNSDSCSA-N    		 c1nc(c2c(n1)n(cn2)[C@@H]3CO[C@@H]([C@H](
    [C@H]3O)O)COP(=O)(O)O)N; Nc1ncnc2n(cnc12
    )[CH]3CO[CH](CO[P](O)(O)=O)[CH](O)[CH]3O
    ; O=P(O)(O)OCC3OCC(n1cnc2c(ncnc12)N)C(O)
    C3O; c1nc(c2c(n1)n(cn2)C3COC(C(C3O)O)COP
    (=O)(O)O)N; Nc1ncnc2n(cnc12)[C@@H]3CO[C@
    H](CO[P](O)(O)=O)[C@@H](O)[C@H]3O    		 2-(6-amino-9H-purin-9-yl)-1,5-anhydro-2-deoxy-6-O-phosphono-D-altritol;
    ((2R,3S,4S,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydro-2H-pyran-2-yl)methyl dihydrogen phosphate
    18086
    A6B    		 1 C27 H44 N4 O3 S InChI=1S/C27H44N4O3S/c32-
    23(8-4-3-7-22-24-21(17-35
    -22)30-26(34)31-24)28-9-5
    -1-2-6-10-29-25(33)27-14-
    18-11-19(15-27)13-20(12-1
    8)16-27/h18-22,24H,1-17H2
    ,(H,28,32)(H,29,33)(H2,30
    ,31,34)/t18-,19+,20-,21-,
    22-,24-,27-/m0/s1;
    NNMHABAHPQWWQL-NXADIFAKSA-N    		 C1C2CC3CC1CC(C2)(C3)C(=O)NCCCCCCNC(=O)CC
    CCC4C5C(CS4)NC(=O)N5; C1[C@H]2[C@@H]([C@
    @H](S1)CCCCC(=O)NCCCCCCNC(=O)C34CC5CC(C3
    )CC(C5)C4)NC(=O)N2; O=C(CCCC[C@@H]1SC[C@
    @H]2NC(=O)N[C@H]12)NCCCCCCNC(=O)[C]34C[C
    H]5[CH2]C([CH2][CH](C5)C3)C4; O=C1NC2C(S
    CC2N1)CCCCC(=O)NCCCCCCNC(=O)C35CC4CC(C3)
    CC(C4)C5; O=C(CCCC[CH]1SC[CH]2NC(=O)N[CH
    ]12)NCCCCCCNC(=O)[C]34C[CH]5[CH2]C([CH2]
    [CH](C5)C3)C4    		 (3S,5S,7S)-N-[6-({5-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoyl}amino)hexyl]tricyclo[3.3.1.1~3,7~]decane-1-carboxamide
    18087
    A6C
    ZINC000098208631    		 0 C10 H16 N3 O8 P InChI=1S/C10H16N3O8P/c11-
    7-1-2-13(10(16)12-7)5-3-2
    0-6(9(15)8(5)14)4-21-22(1
    7,18)19/h1-2,5-6,8-9,14-1
    5H,3-4H2,(H2,11,12,16)(H2
    ,17,18,19)/t5-,6-,8+,9-/m
    1/s1;
    VRGYQABDDBPVLA-MTSNSDSCSA-N    		 O=P(O)(O)OCC2OCC(N1C(=O)N=C(N)C=C1)C(O)C
    2O; NC1=NC(=O)N(C=C1)[CH]2CO[CH](CO[P](O
    )(O)=O)[CH](O)[CH]2O; C1[C@H]([C@@H]([C@
    @H]([C@H](O1)COP(=O)(O)O)O)O)N2C=CC(=NC2
    =O)N; C1C(C(C(C(O1)COP(=O)(O)O)O)O)N2C=C
    C(=NC2=O)N; NC1=NC(=O)N(C=C1)[C@@H]2CO[C
    @H](CO[P](O)(O)=O)[C@@H](O)[C@H]2O    		 2-(4-amino-2-oxopyrimidin-1(2H)-yl)-1,5-anhydro-2-deoxy-6-O-phosphono-D-altritol;
    ((2R,3S,4S,5R)-5-(4-amino-2-oxopyrimidin-1(2H)-yl)-3,4-dihydroxytetrahydro-2H-pyran-2-yl)methyl dihydrogen phosphate
    18088
    A6D
    CHEMBL1230737
    ZINC000058638789    		 2 C17 H18 N6 O5 S2 InChI=1S/C17H18N6O5S2/c18
    -15-12-16(20-7-19-15)22(8
    -21-12)17-14(25)13(24)11(
    28-17)6-30-29-5-9-2-1-3-1
    0(4-9)23(26)27/h1-4,7-8,1
    1,13-14,17,24-25H,5-6H2,(
    H2,18,19,20)/t11-,13-,14-
    ,17-/m1/s1;
    UWYQTICCMFSWOE-LSCFUAHRSA-N    		 Nc1ncnc2n(cnc12)[CH]3O[CH](CSSCc4cccc(c4
    )[N+]([O-])=O)[CH](O)[CH]3O; c1cc(cc(c1)
    [N+](=O)[O-])CSSCC2C(C(C(O2)n3cnc4c3ncnc
    4N)O)O; Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CS
    SCc4cccc(c4)[N+]([O-])=O)[C@@H](O)[C@H]3
    O; c1cc(cc(c1)[N+](=O)[O-])CSSC[C@@H]2[C
    @H]([C@H]([C@@H](O2)n3cnc4c3ncnc4N)O)O;
    [O-][N+](=O)c1cccc(c1)CSSCC4OC(n3cnc2c(n
    cnc23)N)C(O)C4O    		 (2R,3R,4S,5S)-2-(6-amino-9H-purin-9-yl)-5-{[(3-nitrobenzyl)disulfanyl]methyl}tetrahydrofuran-3,4-diol
    18089
    A6E
    ZINC000000107275    		 1 C13 H16 F N O2 S InChI=1S/C13H16FNO2S/c14-
    11-1-3-12(4-2-11)17-8-5-1
    3(16)15-6-9-18-10-7-15/h1
    -4H,5-10H2;
    WKRDDFLIYSQAFI-UHFFFAOYSA-N    		 Fc1ccc(OCCC(=O)N2CCSCC2)cc1; c1cc(ccc1OC
    CC(=O)N2CCSCC2)F    		 3-(4-fluoranylphenoxy)-1-thiomorpholin-4-yl-propan-1-one
    18090
    A6F
    CHEMBL4650341
    DB16962    		 2 C21 H32 N2 O5 S InChI=1S/C21H32N2O5S/c1-2
    7-21(24)23-14-6-9-19(22-2
    9(2,25)26)20(23)15-28-18-
    12-10-17(11-13-18)16-7-4-
    3-5-8-16/h3-5,7-8,17-20,2
    2H,6,9-15H2,1-2H3/t17-,18
    +,19-,20-/m0/s1;
    UXZAJSZFFARTEI-YRPNKDGESA-N    		 COC(=O)N1CCC[CH](N[S](C)(=O)=O)[CH]1CO[C
    H]2CC[CH](CC2)c3ccccc3; COC(=O)N1CCCC(NS
    (C)(=O)=O)C1COC1CCC(CC1)c1ccccc1; COC(=O
    )N1CCC[C@@H]([C@@H]1COC2CCC(CC2)c3ccccc3
    )NS(=O)(=O)C; COC(=O)N1CCCC(C1COC2CCC(CC
    2)c3ccccc3)NS(=O)(=O)C; COC(=O)N1CCC[C@H
    ](N[S](C)(=O)=O)[C@@H]1CO[C@@H]2CC[C@@H]
    (CC2)c3ccccc3    		 methyl (2R,3S)-3-[(methanesulfonyl)amino]-2-({[(1s,4S)-4-phenylcyclohexyl]oxy}methyl)piperidine-1-carboxylate
    18091
    A6G
    ZINC000098208632    		 0 C11 H16 N5 O8 P InChI=1S/C11H16N5O8P/c12-
    11-14-9-6(10(19)15-11)13-
    3-16(9)4-1-23-5(8(18)7(4)
    17)2-24-25(20,21)22/h3-5,
    7-8,17-18H,1-2H2,(H2,20,2
    1,22)(H3,12,14,15,19)/t4-
    ,5-,7+,8-/m1/s1;
    SFDKINXNYLIXHS-HXOWADHMSA-N    		 c1nc2c(n1[C@@H]3CO[C@@H]([C@H]([C@H]3O)O
    )COP(=O)(O)O)N=C(NC2=O)N; O=P(O)(O)OCC3O
    CC(n2cnc1c2N=C(N)NC1=O)C(O)C3O; NC1=Nc2n
    (cnc2C(=O)N1)[CH]3CO[CH](CO[P](O)(O)=O)[
    CH](O)[CH]3O; NC1=Nc2n(cnc2C(=O)N1)[C@@H
    ]3CO[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]3O
    ; c1nc2c(n1C3COC(C(C3O)O)COP(=O)(O)O)N=C
    (NC2=O)N    		 2-(2-amino-6-oxo-1,6-dihydro-9H-purin-9-yl)-1,5-anhydro-2-deoxy-6-O-phosphono-D-altritol;
    ((2R,3S,4S,5R)-5-(2-amino-6-oxo-1H-purin-9(6H)-yl)-3,4-dihydroxytetrahydro-2H-pyran-2-yl)methyl dihydrogen phosphate
    18092
    A6H
    CHEMBL1496674
    ZINC000000166489    		 1 C11 H8 Cl2 N2 O InChI=1S/C11H8Cl2N2O/c12-
    8-2-1-3-9(13)11(8)16-10-5
    -4-7(14)6-15-10/h1-6H,14H
    2;
    YNVFZWPRJYWBOP-UHFFFAOYSA-N    		 c1cc(c(c(c1)Cl)Oc2ccc(cn2)N)Cl; Nc1ccc(O
    c2c(Cl)cccc2Cl)nc1    		 6-[2,6-bis(chloranyl)phenoxy]pyridin-3-amine
    18093
    A6I
    CHEMBL4459294    		 2 C25 H32 N4 O6 InChI=1S/C25H32N4O6/c1-16
    (2)13-21(28-25(33)35-15-1
    9-7-5-4-6-8-19)24(32)27-1
    7(3)22(30)26-14-18-9-11-2
    0(12-10-18)23(31)29-34/h4
    -12,16-17,21,34H,13-15H2,
    1-3H3,(H,26,30)(H,27,32)(
    H,28,33)(H,29,31)/t17-,21
    -/m0/s1;
    YPOCKHLJSRDPHY-UWJYYQICSA-N    		 CC(C)C[CH](NC(=O)OCc1ccccc1)C(=O)N[CH](C
    )C(=O)NCc2ccc(cc2)C(=O)NO; CC(C)CC(C(=O)
    NC(C)C(=O)NCc1ccc(cc1)C(=O)NO)NC(=O)OCc2
    ccccc2; C[C@@H](C(=O)NCc1ccc(cc1)C(=O)NO
    )NC(=O)[C@H](CC(C)C)NC(=O)OCc2ccccc2; CC
    (C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](
    C)C(=O)NCc2ccc(cc2)C(=O)NO    		 N-[(benzyloxy)carbonyl]-L-leucyl-N-{[4-(hydroxycarbamoyl)phenyl]methyl}-L-alaninamide
    18094
    A6J
    ZINC000150341841    		 1 C28 H28 F8 N2 O15 S2 InChI=1S/C28H28F8N2O15S2/
    c1-49-22-13(33)9(29)7(10(
    30)14(22)34)25(44)37-17-1
    9(41)5(3-39)51-27(21(17)4
    3)54-28-24(53-55(46,47)48
    )18(20(42)6(4-40)52-28)38
    -26(45)8-11(31)15(35)23(5
    0-2)16(36)12(8)32/h5-6,17
    -21,24,27-28,39-43H,3-4H2
    ,1-2H3,(H,37,44)(H,38,45)
    (H,46,47,48)/t5-,6-,17+,1
    8+,19+,20+,21-,24-,27+,28
    +/m1/s1;
    AQVNDVRBIXSQST-KZXKKSJMSA-N    		 COc1c(F)c(F)c(C(=O)N[C@H]2[C@@H](O)[C@@H
    ](CO)O[C@@H](S[C@@H]3O[C@H](CO)[C@H](O)[
    C@H](NC(=O)c4c(F)c(F)c(OC)c(F)c4F)[C@H]3
    O[S](O)(=O)=O)[C@@H]2O)c(F)c1F; COc1c(c(
    c(c(c1F)F)C(=O)N[C@H]2[C@H]([C@H](O[C@H]
    ([C@@H]2O)S[C@H]3[C@@H]([C@H]([C@H]([C@H
    ](O3)CO)O)NC(=O)c4c(c(c(c(c4F)F)OC)F)F)O
    S(=O)(=O)O)CO)O)F)F; COc1c(c(c(c(c1F)F)C
    (=O)NC2C(C(OC(C2O)SC3C(C(C(C(O3)CO)O)NC(
    =O)c4c(c(c(c(c4F)F)OC)F)F)OS(=O)(=O)O)CO
    )O)F)F; COc1c(F)c(F)c(C(=O)N[CH]2[CH](O)
    [CH](CO)O[CH](S[CH]3O[CH](CO)[CH](O)[CH]
    (NC(=O)c4c(F)c(F)c(OC)c(F)c4F)[CH]3O[S](
    O)(=O)=O)[CH]2O)c(F)c1F; Fc1c(F)c(OC)c(F
    )c(F)c1C(=O)NC2C(O)C(OC(CO)C2O)SC4OC(C(O
    )C(NC(=O)c3c(F)c(F)c(OC)c(F)c3F)C4OS(=O)
    (=O)O)CO    		 (3-Deoxy-3-(2,3,5,6-tetra-fluoro-4-methoxy-benzamido)-b-D-galactopyranosyl)-(3-deoxy-3-(2,3,5,6-tetra-fluoro-4-methoxy-benzamido)-2-O-sulfo-b-D-galactopyranosyl)-sulfide
    18095
    A6K
    CHEMBL3344387
    ZINC000098208633    		 1 C21 H24 Cl2 N2 O2 InChI=1S/C21H24Cl2N2O2/c2
    2-17-5-1-14(2-6-17)9-19(2
    4)10-21(27)25-11-16(13-26
    )20(12-25)15-3-7-18(23)8-
    4-15/h1-8,16,19-20,26H,9-
    13,24H2/t16-,19-,20-/m1/s
    1;
    ZFSKJGRASNTEBX-NSISKUIASA-N    		 c1cc(ccc1C[C@H](CC(=O)N2C[C@@H]([C@H](C2
    )c3ccc(cc3)Cl)CO)N)Cl; N[C@@H](CC(=O)N1C
    [C@H](CO)[C@H](C1)c2ccc(Cl)cc2)Cc3ccc(Cl
    )cc3; c1cc(ccc1CC(CC(=O)N2CC(C(C2)c3ccc(
    cc3)Cl)CO)N)Cl; N[CH](CC(=O)N1C[CH](CO)[
    CH](C1)c2ccc(Cl)cc2)Cc3ccc(Cl)cc3; O=C(N
    2CC(c1ccc(Cl)cc1)C(CO)C2)CC(N)Cc3ccc(Cl)
    cc3    		 (3R)-3-azanyl-4-(4-chlorophenyl)-1-[(3S,4R)-3-(4-chlorophenyl)-4-(hydroxymethyl)pyrrolidin-1-yl]butan-1-one
    18096
    A6L    		 17 C21 H40 O4 InChI=1S/C21H40O4/c1-2-3-
    4-5-6-7-8-9-10-11-12-13-1
    4-15-16-17-21(24)25-19-20
    (23)18-22/h9-10,20,22-23H
    ,2-8,11-19H2,1H3/b10-9-;
    RZRNAYUHWVFMIP-KTKRTIGZSA-N    		 CCCCCCCCC=CCCCCCCCC(=O)OCC(O)CO; CCCCCCC
    C/C=C\CCCCCCCC(=O)OCC(CO)O; CCCCCCCC\C=C
    /CCCCCCCC(=O)OCC(O)CO; C(C(OCC(CO)O)=O)C
    CCCCC\C=C/CCCCCCCC; CCCCCCCCC=CCCCCCCCC(
    =O)OCC(CO)O    		 2,3-dihydroxypropyl (9Z)-octadec-9-enoate;
    monoolein
    18097
    A6M
    CHEMBL3344388
    ZINC000263621336    		 1 C21 H24 Cl2 N2 O2 InChI=1S/C21H24Cl2N2O2/c2
    2-17-5-1-14(2-6-17)9-19(2
    4)10-21(27)25-11-16(13-26
    )20(12-25)15-3-7-18(23)8-
    4-15/h1-8,16,19-20,26H,9-
    13,24H2/t16-,19+,20-/m0/s
    1;
    ZFSKJGRASNTEBX-DBVUQKKJSA-N    		 c1cc(ccc1CC(CC(=O)N2CC(C(C2)c3ccc(cc3)Cl
    )CO)N)Cl; N[CH](CC(=O)N1C[CH](CO)[CH](C1
    )c2ccc(Cl)cc2)Cc3ccc(Cl)cc3; c1cc(ccc1C[
    C@H](CC(=O)N2C[C@H]([C@@H](C2)c3ccc(cc3)
    Cl)CO)N)Cl; N[C@@H](CC(=O)N1C[C@@H](CO)[
    C@@H](C1)c2ccc(Cl)cc2)Cc3ccc(Cl)cc3; O=C
    (N2CC(c1ccc(Cl)cc1)C(CO)C2)CC(N)Cc3ccc(C
    l)cc3    		 (3R)-3-amino-4-(4-chlorophenyl)-1-[(3R,4S)-3-(4-chlorophenyl)-4-(hydroxymethyl)pyrrolidin-1-yl]butan-1-one
    18098
    A6N    		 1 C15 H16 N4 O3 S InChI=1S/C15H16N4O3S/c16-
    23(20,21)15-8-6-14(7-9-15
    )22-11-12-10-19(18-17-12)
    13-4-2-1-3-5-13/h1-10,20-
    21H,11,16H2;
    CAKKFQLFMKZHOH-UHFFFAOYSA-N    		 c1ccc(cc1)n2cc(nn2)COc3ccc(cc3)S(N)(O)O;
    N[S](O)(O)c1ccc(OCc2cn(nn2)c3ccccc3)cc1    		 4-[[4-[azanyl-bis(oxidanyl)-$l^{4}-sulfanyl]phenoxy]methyl]-1-phenyl-1,2,3-triazole
    18099
    A6O    		 3 C20 H26 O3 InChI=1S/C20H26O3/c1-3-20
    (18(21)9-10-19(20)22)12-1
    1-14-5-4-6-15-13-16(23-2)
    7-8-17(14)15/h7-8,11,13,1
    8,21H,3-6,9-10,12H2,1-2H3
    /b14-11+/t18-,20+/m0/s1;
    ZXYHLOFRRMDJAQ-OUBQQWGRSA-N    		 CC[C@@]1(C/C=C/2CCCc3cc(OC)ccc/23)[C@@H]
    (O)CCC1=O; CC[C@]1([C@H](CCC1=O)O)C/C=C/
    2\CCCc3c2ccc(c3)OC; CC[C]1(CC=C2CCCc3cc(
    OC)ccc23)[CH](O)CCC1=O; CCC1(C(CCC1=O)O)
    CC=C2CCCc3c2ccc(c3)OC    		 (2R,3S)-2-ethyl-2-[(2E)-2-(6-methoxy-3,4-dihydro-2H-naphthalen-1-ylidene)ethyl]-3-oxidanyl-cyclopentan-1-one
    18100
    A6P
    ZINC000008551621    		 9 C6 H13 O9 P InChI=1S/C6H13O9P/c7-3-2(
    1-14-16(11,12)13)15-6(10)
    5(9)4(3)8/h2-10H,1H2,(H2,
    11,12,13)/t2-,3-,4-,5-,6+
    /m1/s1;
    NBSCHQHZLSJFNQ-UKFBFLRUSA-N    		 O[CH]1O[CH](CO[P](O)(O)=O)[CH](O)[CH](O)
    [CH]1O; O[C@H]1O[C@H](CO[P](O)(O)=O)[C@@
    H](O)[C@@H](O)[C@H]1O; C([C@@H]1[C@H]([C
    @H]([C@H]([C@H](O1)O)O)O)O)OP(=O)(O)O; C
    (C1C(C(C(C(O1)O)O)O)O)OP(=O)(O)O; O=P(O)
    (O)OCC1OC(O)C(O)C(O)C1O    		 6-O-phosphono-alpha-D-allopyranose;
    6-O-phosphono-alpha-D-allose;
    6-O-phosphono-D-allose;
    6-O-phosphono-allose
    18101
    A6Q    		 1 C10 H13 N3 O2 S InChI=1S/C10H13N3O2S/c1-2
    -11-10(16)13-12-6-7-3-4-8
    (14)9(15)5-7/h3-6,14-15H,
    2H2,1H3,(H2,11,13,16)/b12
    -6+;
    WJWMULSSSFEIJZ-WUXMJOGZSA-N    		 CCNC(=S)N/N=C/c1ccc(O)c(O)c1; CCNC(=S)N/
    N=C/c1ccc(c(c1)O)O; CCNC(=S)NN=Cc1ccc(c(
    c1)O)O; CCNC(=S)NN=Cc1ccc(O)c(O)c1    		 N-(3,4-dihydroxybenzylidene)-thiosemicarbazone;
    1-[(E)-[3,4-bis(oxidanyl)phenyl]methylideneamino]-3-ethyl-thiourea
    18102
    A6R    		 6 C4 H8 As N2 O4 Pt InChI=1S/C4H8AsN2O4.Pt/c1
    -3(6)10-5(8,9)11-4(2)7;/h
    8-9H,1-2H3;/q-1;+1;
    OPINMBLEOXZNNE-UHFFFAOYSA-N    		 CC1=N[Pt]2N=C(C)O[As]2(O)(O)O1; CC1=N[Pt
    ]2N=C(O[As]2(O1)(O)O)C    		 arsenoplatin-1
    18103
    A6S
    CHEMBL4091128    		 2 C28 H30 F N3 O InChI=1S/C28H30FN3O/c1-33
    -25-9-5-8-21(14-25)27-16-
    24(12-13-31-27)32-19-22(2
    6-11-10-23(29)15-28(26)32
    )18-30-17-20-6-3-2-4-7-20
    /h5,8-16,19-20,30H,2-4,6-
    7,17-18H2,1H3;
    MDKNOMUATKMYAA-UHFFFAOYSA-N    		 COc1cccc(c1)c2cc(ccn2)n3cc(c4c3cc(cc4)F)
    CNCC5CCCCC5; COc1cccc(c1)c2cc(ccn2)n3cc(
    CNCC4CCCCC4)c5ccc(F)cc35; c1cc(F)cc4c1c(
    cn4c3ccnc(c2cccc(OC)c2)c3)CNCC5CCCCC5    		 1-cyclohexyl-N-({6-fluoro-1-[2-(3-methoxyphenyl)pyridin-4-yl]-1H-indol-3-yl}methyl)methanamine
    18104
    A6T
    CHEMBL500811
    ZINC000039260570    		 2 C33 H32 Cl3 F2 N3 O2 InChI=1S/C33H32Cl3F2N3O2/
    c34-25-5-1-4-21(30(25)35)
    18-41(23-10-11-23)33(42)2
    9-24(15-22-16-39-17-28(29
    )40-22)20-8-6-19(7-9-20)3
    -2-14-43-32-27(38)13-12-2
    6(37)31(32)36/h1,4-9,12-1
    3,22-23,28,39-40H,2-3,10-
    11,14-18H2/t22-,28-/m0/s1;
    SXZFQYPWEANJGQ-DWACAAAGSA-N    		 c1cc(c(c(c1)Cl)Cl)CN(C2CC2)C(=O)C3=C(C[C
    @H]4CNC[C@@H]3N4)c5ccc(cc5)CCCOc6c(ccc(c
    6Cl)F)F; Fc1ccc(F)c(OCCCc2ccc(cc2)C3=C([
    CH]4CNC[CH](C3)N4)C(=O)N(Cc5cccc(Cl)c5Cl
    )C6CC6)c1Cl; Clc1cccc(c1Cl)CN(C(=O)C4=C(
    c2ccc(cc2)CCCOc3c(F)ccc(F)c3Cl)CC5NC4CNC
    5)C6CC6; c1cc(c(c(c1)Cl)Cl)CN(C2CC2)C(=O
    )C3=C(CC4CNCC3N4)c5ccc(cc5)CCCOc6c(ccc(c
    6Cl)F)F; Fc1ccc(F)c(OCCCc2ccc(cc2)C3=C([
    C@@H]4CNC[C@H](C3)N4)C(=O)N(Cc5cccc(Cl)c
    5Cl)C6CC6)c1Cl    		 (1S,5R)-7-{4-[3-(2-chloro-3,6-difluorophenoxy)propyl]phenyl}-N-cyclopropyl-N-(2,3-dichlorobenzyl)-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide
    18105
    A6U
    ZINC000098208634    		 0 C10 H15 N2 O9 P InChI=1S/C10H15N2O9P/c13-
    7-1-2-12(10(16)11-7)5-3-2
    0-6(9(15)8(5)14)4-21-22(1
    7,18)19/h1-2,5-6,8-9,14-1
    5H,3-4H2,(H,11,13,16)(H2,
    17,18,19)/t5-,6-,8+,9-/m1
    /s1;
    PXVDRBBXHNVTFS-MTSNSDSCSA-N    		 C1[C@H]([C@@H]([C@@H]([C@H](O1)COP(=O)(O
    )O)O)O)N2C=CC(=O)NC2=O; O[C@H]1[C@@H](O)
    [C@@H](CO[C@@H]1CO[P](O)(O)=O)N2C=CC(=O)
    NC2=O; C1C(C(C(C(O1)COP(=O)(O)O)O)O)N2C=
    CC(=O)NC2=O; O[CH]1[CH](O)[CH](CO[CH]1CO
    [P](O)(O)=O)N2C=CC(=O)NC2=O; O=P(O)(O)OC
    C2OCC(N1C(=O)NC(=O)C=C1)C(O)C2O    		 1,5-anhydro-2-deoxy-2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-6-O-phosphono-D-altritol;
    ((2R,3S,4S,5R)-5-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-3,4-dihydroxytetrahydro-2H-pyran-2-yl)methyl dihydrogen phosphate
    18106
    A6V
    CHEMBL4757869
    ZINC000230540309    		 2 C19 H29 N O2 InChI=1S/C19H29NO2/c1-14-
    6-5-10-19(2,3)17(14)13-22
    -16-8-4-7-15(12-16)18(21)
    9-11-20/h4,7-8,12,18,21H,
    5-6,9-11,13,20H2,1-3H3/t1
    8-/m1/s1;
    IMAIQFBFQHDLHJ-GOSISDBHSA-N    		 CC1=C(COc2cccc(c2)[C@H](O)CCN)C(C)(C)CCC
    1; OC(c2cc(OCC1=C(C)CCCC1(C)C)ccc2)CCN;
    CC1=C(C(CCC1)(C)C)COc2cccc(c2)C(CCN)O; C
    C1=C(COc2cccc(c2)[CH](O)CCN)C(C)(C)CCC1;
    CC1=C(C(CCC1)(C)C)COc2cccc(c2)[C@@H](CC
    N)O    		 (1R)-3-amino-1-{3-[(2,6,6-trimethylcyclohex-1-en-1-yl)methoxy]phenyl}propan-1-ol
    18107
    A6W
    CHEMBL1508842
    ZINC000000116168    		 1 C10 H9 N O2 S2 InChI=1S/C10H9NO2S2/c1-13
    -10(12)9-6(11)5-8(15-9)7-
    3-2-4-14-7/h2-5H,11H2,1H3;
    CFHYAXQWEYGRTM-UHFFFAOYSA-N    		 COC(=O)c1sc(cc1N)c2sccc2; COC(=O)c1c(cc(
    s1)c2cccs2)N    		 methyl 3-azanyl-5-thiophen-2-yl-thiophene-2-carboxylate
    18108
    A6X
    CHEMBL5439833    		 1 C34 H31 F3 N8 O3 InChI=1S/C34H31F3N8O3/c1-
    21-19-44(20-41-21)27-15-2
    4(34(35,36)37)14-25(16-27
    )42-33(47)29-17-28-13-23(
    22(29)2)5-6-26-18-40-31-8
    -7-30(43-45(26)31)38-11-9
    -32(46)39-10-3-4-12-48-28
    /h7-8,13-20H,3-4,9-12H2,1
    -2H3,(H,38,43)(H,39,46)(H
    ,42,47);
    YVDCINMNXNRYMU-UHFFFAOYSA-N    		 Cc1cn(cn1)c2cc(cc(c2)NC(=O)c3cc4cc(c3C)C
    #Cc5cnc6n5nc(cc6)NCCC(=O)NCCCCO4)C(F)(F)
    F; Cc1cn(cn1)c2cc(NC(=O)c3cc4OCCCCNC(=O)
    CCNC5=Nn6c(C=C5)ncc6C#Cc(c4)c3C)cc(c2)C(
    F)(F)F    		 4^6-methyl-N-(3-(4-methyl-1H-imidazol-1-yl)-5-(trifluoromethyl)phenyl)-11-oxo-5-oxa-10,14-diaza-1(3,6)-imidazo[1,2-b]pyridazina-4(1,3)-benzenacyclotetradecaphan-2-yne-4^5-carboxamide
    18109
    A6Y    		 3 C22 H21 N3 O InChI=1S/C22H21N3O/c1-15-
    7-8-16(2)18(13-15)14-25-2
    0-6-4-3-5-19(20)24-22(25)
    21(26)17-9-11-23-12-10-17
    /h3-13,21,26H,14H2,1-2H3/
    t21-/m0/s1;
    MKABLXAUPLCAHG-NRFANRHFSA-N    		 c1cccc3c1n(Cc2c(ccc(c2)C)C)c(n3)C(O)c4cc
    ncc4; Cc1ccc(c(c1)Cn2c3ccccc3nc2C(c4ccnc
    c4)O)C; Cc1ccc(c(c1)Cn2c3ccccc3nc2[C@H](
    c4ccncc4)O)C; Cc1ccc(C)c(Cn2c3ccccc3nc2[
    CH](O)c4ccncc4)c1; Cc1ccc(C)c(Cn2c3ccccc
    3nc2[C@@H](O)c4ccncc4)c1    		 (S)-{1-[(2,5-dimethylphenyl)methyl]-1H-benzimidazol-2-yl}(pyridin-4-yl)methanol
    18110
    A6Z    		 3 C12 H15 Cl N3 InChI=1S/C12H14ClN3/c13-1
    1-2-1-3-12(10-11)16-8-6-1
    5(5-4-14)7-9-16/h1-3,10H,
    5-9H2/p+1;
    BIGOTGAMVFQWPQ-UHFFFAOYSA-O    		 c1cc(cc(c1)Cl)N2CC[NH+](CC2)CC#N; Clc1cc
    cc(c1)N2CC[NH+](CC2)CC#N    		 2-[4-(3-chlorophenyl)piperazin-1-ium-1-yl]ethanenitrile
    18111
    A70
    ZINC000024716628    		 2 C42 H70 N6 O5 InChI=1S/C42H70N6O5/c1-6-
    8-20-36(40(51)44-35(28-32
    -16-12-10-13-17-32)38(49)
    30-34(31(3)4)39(50)43-21-
    9-7-2)47-26-27-48(42(53)4
    6-24-22-45(5)23-25-46)37(
    41(47)52)29-33-18-14-11-1
    5-19-33/h11,14-15,18-19,3
    1-32,34-38,49H,6-10,12-13
    ,16-17,20-30H2,1-5H3,(H,4
    3,50)(H,44,51)/t34-,35-,3
    6-,37+,38-/m0/s1;
    NGCGSAFHWCZMPV-AKHKZFQHSA-N    		 O=C(N1CCN(C)CC1)N3C(C(=O)N(C(C(=O)NC(CC2
    CCCCC2)C(O)CC(C(=O)NCCCC)C(C)C)CCCC)CC3)
    Cc4ccccc4; CCCCNC(=O)[C@@H](C[C@H](O)[C@
    H](CC1CCCCC1)NC(=O)[C@H](CCCC)N2CCN([C@H
    ](Cc3ccccc3)C2=O)C(=O)N4CCN(C)CC4)C(C)C;
    CCCC[C@@H](C(=O)N[C@@H](CC1CCCCC1)[C@H]
    (C[C@@H](C(C)C)C(=O)NCCCC)O)N2CCN([C@@H]
    (C2=O)Cc3ccccc3)C(=O)N4CCN(CC4)C; CCCCNC
    (=O)[CH](C[CH](O)[CH](CC1CCCCC1)NC(=O)[C
    H](CCCC)N2CCN([CH](Cc3ccccc3)C2=O)C(=O)N
    4CCN(C)CC4)C(C)C; CCCCC(C(=O)NC(CC1CCCCC
    1)C(CC(C(C)C)C(=O)NCCCC)O)N2CCN(C(C2=O)C
    c3ccccc3)C(=O)N4CCN(CC4)C    		 N-ethyl-N-[(4-methylpiperazin-1-yl)carbonyl]-D-phenylalanyl-N-[(1S,2S,4R)-4-(butylcarbamoyl)-1-(cyclohexylmethyl)-2-hyd roxy-5-methylhexyl]-L-norleucinamide;
    A70450
    18112
    A71    		 0 C6 H25 N5 Pt InChI=1S/C6H16N2.3H3N.Pt/
    c7-5-3-1-2-4-6-8;;;;/h1-8
    H2;3*1H3;;
    NPOLTTDVOLLEFB-UHFFFAOYSA-N    		 C(CCC[NH2][Pt]([NH3])([NH3])[NH3])CCN; N
    .N.N.[Pt].NCCCCCCN    		 (6-AMINOHEXYLAMINE)(TRIAMMINE) PLATINUM(II) COMPLEX
    18113
    A72    		 0 C12 H36 N4 Pt InChI=1S/2C6H15N.2H3N.Pt/
    c2*1-2-3-4-5-6-7;;;/h2*2-
    7H2,1H3;2*1H3;;
    NUTMYZMYJGWOSL-UHFFFAOYSA-N    		 CCCCCC[NH2][Pt]([NH3])([NH3])[NH2]CCCCCC
    ; N.N.[Pt].CCCCCCN.CCCCCCN    		 TRANS-BIS(HEXYLAMINE)-(DIAMMINE) PLATINUM(II) COMPLEX
    18114
    A73
    CHEMBL294099
    ZINC000000173746    		 2 C15 H9 Br O2 InChI=1S/C15H9BrO2/c16-11
    -7-5-10(6-8-11)15-9-13(17
    )12-3-1-2-4-14(12)18-15/h
    1-9H;
    URZUAHXELZUWFE-UHFFFAOYSA-N    		 c1ccc2c(c1)C(=O)C=C(O2)c3ccc(cc3)Br; Brc
    1ccc(cc1)C2=CC(=O)c3ccccc3O2; Brc3ccc(C=
    2Oc1ccccc1C(=O)C=2)cc3    		 2-(4-bromophenyl)-4H-chromen-4-one
    18115
    A74
    CHEMBL1230742
    DB07321
    ZINC000038233025    		 6 C20 H15 Cl2 N3 O5 S InChI=1S/C20H15Cl2N3O5S/c
    1-28-13-8-14(11-3-6-18(29
    -2)23-10-11)19-16(9-13)24
    -20(30-19)25-31(26,27)17-
    7-12(21)4-5-15(17)22/h3-1
    0H,1-2H3,(H,24,25);
    KOKQLKWXOFRTHE-UHFFFAOYSA-N    		 COc1ccc(cn1)c2cc(cc3c2oc(n3)NS(=O)(=O)c4
    cc(ccc4Cl)Cl)OC; Clc1cc(c(Cl)cc1)S(=O)(=
    O)Nc2nc3cc(OC)cc(c3o2)c4ccc(OC)nc4; COc1
    cc2nc(N[S](=O)(=O)c3cc(Cl)ccc3Cl)oc2c(c1
    )c4ccc(OC)nc4    		 2,5-DICHLORO-N-[5-METHOXY-7-(6-METHOXYPYRIDIN-3-YL)-1,3-BENZOXAZOL-2-YL]BENZENESULFONAMIDE
    18116
    A75
    CHEMBL380394
    DB07322
    ZINC000014964415    		 1 C17 H17 N O4 S InChI=1S/C17H17NO4S/c19-1
    7(20)16-14-9-5-4-6-12(14)
    10-11-15(16)18-23(21,22)1
    3-7-2-1-3-8-13/h1-3,7-8,1
    0-11,18H,4-6,9H2,(H,19,20
    );
    RRXVUYHFDBLTEL-UHFFFAOYSA-N    		 c1ccc(cc1)S(=O)(=O)Nc2ccc3c(c2C(=O)O)CCC
    C3; OC(=O)c1c2CCCCc2ccc1N[S](=O)(=O)c3cc
    ccc3; O=S(=O)(c1ccccc1)Nc2ccc3c(c2C(=O)O
    )CCCC3    		 2-[(PHENYLSULFONYL)AMINO]-5,6,7,8-TETRAHYDRONAPHTHALENE-1-CARBOXYLIC ACID
    18117
    A76
    CHEMBL43294
    ZINC000095541462    		 2 C44 H58 N8 O6 InChI=1S/C44H58N8O6/c1-29
    (2)37(49-43(57)51(5)27-33
    -21-13-15-23-45-33)41(55)
    47-35(25-31-17-9-7-10-18-
    31)39(53)40(54)36(26-32-1
    9-11-8-12-20-32)48-42(56)
    38(30(3)4)50-44(58)52(6)2
    8-34-22-14-16-24-46-34/h7
    -24,29-30,35-40,53-54H,25
    -28H2,1-6H3,(H,47,55)(H,4
    8,56)(H,49,57)(H,50,58)/t
    35-,36-,37-,38-,39+,40+/m
    0/s1;
    QPVWMQXBTCSLCB-RRUVMKMCSA-N    		 CC(C)[C@@H](C(=O)N[C@@H](Cc1ccccc1)[C@H]
    ([C@@H]([C@H](Cc2ccccc2)NC(=O)[C@H](C(C)
    C)NC(=O)N(C)Cc3ccccn3)O)O)NC(=O)N(C)Cc4c
    cccn4; O=C(N(Cc1ncccc1)C)NC(C(=O)NC(Cc2c
    cccc2)C(O)C(O)C(NC(=O)C(NC(=O)N(C)Cc3ncc
    cc3)C(C)C)Cc4ccccc4)C(C)C; CC(C)C(C(=O)N
    C(Cc1ccccc1)C(C(C(Cc2ccccc2)NC(=O)C(C(C)
    C)NC(=O)N(C)Cc3ccccn3)O)O)NC(=O)N(C)Cc4c
    cccn4; CC(C)[C@H](NC(=O)N(C)Cc1ccccn1)C(
    =O)N[C@@H](Cc2ccccc2)[C@@H](O)[C@H](O)[C
    @H](Cc3ccccc3)NC(=O)[C@@H](NC(=O)N(C)Cc4
    ccccn4)C(C)C; CC(C)[CH](NC(=O)N(C)Cc1ccc
    cn1)C(=O)N[CH](Cc2ccccc2)[CH](O)[CH](O)[
    CH](Cc3ccccc3)NC(=O)[CH](NC(=O)N(C)Cc4cc
    ccn4)C(C)C    		 N-{1-BENZYL-(2R,3R)-2,3-DIHYDROXY-4-[3-METHYL-2-(3-METHYL-3-PYRIDIN-2-YLMETHYL-UREIDO)-BUTYRYLAMINO]-5-PHENYL-PENTYL}-3-METHYL-2-(3-METHYL-3-PYRIDIN-2-YLMETHYL-UREIDO)-BUTYRAMIDE
    18118
    A77
    CHEMBL73050
    ZINC000085548251    		 4 C44 H58 N8 O6 InChI=1S/C44H58N8O6/c1-29
    (2)37(49-43(57)51(5)27-33
    -21-13-15-23-45-33)41(55)
    47-35(25-31-17-9-7-10-18-
    31)39(53)40(54)36(26-32-1
    9-11-8-12-20-32)48-42(56)
    38(30(3)4)50-44(58)52(6)2
    8-34-22-14-16-24-46-34/h7
    -24,29-30,35-40,53-54H,25
    -28H2,1-6H3,(H,47,55)(H,4
    8,56)(H,49,57)(H,50,58)/t
    35-,36-,37-,38-,39-,40+/m
    0/s1;
    QPVWMQXBTCSLCB-BYAJYZPISA-N    		 O=C(N(Cc1ncccc1)C)NC(C(=O)NC(Cc2ccccc2)C
    (O)C(O)C(NC(=O)C(NC(=O)N(C)Cc3ncccc3)C(C
    )C)Cc4ccccc4)C(C)C; CC(C)C(C(=O)NC(Cc1cc
    ccc1)C(C(C(Cc2ccccc2)NC(=O)C(C(C)C)NC(=O
    )N(C)Cc3ccccn3)O)O)NC(=O)N(C)Cc4ccccn4;
    CC(C)[C@H](NC(=O)N(C)Cc1ccccn1)C(=O)N[C@
    @H](Cc2ccccc2)[C@H](O)[C@H](O)[C@H](Cc3c
    cccc3)NC(=O)[C@@H](NC(=O)N(C)Cc4ccccn4)C
    (C)C; CC(C)[CH](NC(=O)N(C)Cc1ccccn1)C(=O
    )N[CH](Cc2ccccc2)[CH](O)[CH](O)[CH](Cc3c
    cccc3)NC(=O)[CH](NC(=O)N(C)Cc4ccccn4)C(C
    )C; CC(C)[C@@H](C(=O)N[C@@H](Cc1ccccc1)[
    C@@H]([C@@H]([C@H](Cc2ccccc2)NC(=O)[C@H]
    (C(C)C)NC(=O)N(C)Cc3ccccn3)O)O)NC(=O)N(C
    )Cc4ccccn4    		 N-{1-BENZYL-(2R,3S)-2,3-DIHYDROXY-4-[3-METHYL-2-(3-METHYL-3-PYRIDIN-2-YLMETHYL-UREIDO)-BUTYRYLAMINO]-5-PHENYL-PENTYL}-3-METHYL-2-(3-METHYL-3-PYRIDIN-2-YLMETHYL-UREIDO)-BUTYRAMIDE
    18119
    A78    		 2 C44 H60 N8 O5 InChI=1S/C44H58N8O5/c1-30
    (2)39(49-43(56)51(5)28-34
    -21-13-15-23-45-34)41(54)
    47-36(25-32-17-9-7-10-18-
    32)27-38(53)37(26-33-19-1
    1-8-12-20-33)48-42(55)40(
    31(3)4)50-44(57)52(6)29-3
    5-22-14-16-24-46-35/h7-24
    ,30-31,36-40,53H,25-29H2,
    1-6H3,(H,47,54)(H,48,55)(
    H,49,56)(H,50,57)/p+2/t36
    -,37-,38-,39-,40-/m0/s1;
    KTXGTJRUYOGULA-HECCNADXSA-P    		 CC(C)[CH](NC(=O)N(C)Cc1cccc[nH+]1)C(=O)N
    [CH](C[CH](O)[CH](Cc2ccccc2)NC(=O)[CH](N
    C(=O)N(C)Cc3cccc[nH+]3)C(C)C)Cc4ccccc4;
    CC(C)[C@H](NC(=O)N(C)Cc1cccc[nH+]1)C(=O)
    N[C@H](C[C@H](O)[C@H](Cc2ccccc2)NC(=O)[C
    @@H](NC(=O)N(C)Cc3cccc[nH+]3)C(C)C)Cc4cc
    ccc4; CC(C)C(C(=O)NC(Cc1ccccc1)CC(C(Cc2c
    cccc2)NC(=O)C(C(C)C)NC(=O)N(C)Cc3cccc[nH
    +]3)O)NC(=O)N(C)Cc4cccc[nH+]4; O=C(N(Cc1
    [nH+]cccc1)C)NC(C(=O)NC(Cc2ccccc2)CC(O)C
    (NC(=O)C(NC(=O)N(C)Cc3[nH+]cccc3)C(C)C)C
    c4ccccc4)C(C)C; CC(C)[C@@H](C(=O)N[C@@H]
    (Cc1ccccc1)C[C@@H]([C@H](Cc2ccccc2)NC(=O
    )[C@H](C(C)C)NC(=O)N(C)Cc3cccc[nH+]3)O)N
    C(=O)N(C)Cc4cccc[nH+]4    		 N-{1-BENZYL-3-HYDROXY-4-[3-METHYL-2-(3-METHYL-3-PYRIDIN-2-YLMETHYL-UREIDO)-BUTYRYLAMINO]-5-PHENYL-PENTYL}-3-METHYL-2-(3-METHYL-3-PYRIDIN-2-YLMETHYL-UREIDO)-BUTYRAMIDE
    18120
    A79
    CHEMBL406493
    ZINC000095546435    		 3 C44 H58 N8 O6 InChI=1S/C44H58N8O6/c1-29
    (2)37(49-43(57)51(5)27-33
    -21-13-15-23-45-33)41(55)
    47-35(25-31-17-9-7-10-18-
    31)39(53)40(54)36(26-32-1
    9-11-8-12-20-32)48-42(56)
    38(30(3)4)50-44(58)52(6)2
    8-34-22-14-16-24-46-34/h7
    -24,29-30,35-40,53-54H,25
    -28H2,1-6H3,(H,47,55)(H,4
    8,56)(H,49,57)(H,50,58)/t
    35-,36-,37-,38-,39-,40-/m
    0/s1;
    QPVWMQXBTCSLCB-UNHORJANSA-N    		 O=C(N(Cc1ncccc1)C)NC(C(=O)NC(Cc2ccccc2)C
    (O)C(O)C(NC(=O)C(NC(=O)N(C)Cc3ncccc3)C(C
    )C)Cc4ccccc4)C(C)C; CC(C)C(C(=O)NC(Cc1cc
    ccc1)C(C(C(Cc2ccccc2)NC(=O)C(C(C)C)NC(=O
    )N(C)Cc3ccccn3)O)O)NC(=O)N(C)Cc4ccccn4;
    CC(C)[CH](NC(=O)N(C)Cc1ccccn1)C(=O)N[CH]
    (Cc2ccccc2)[CH](O)[CH](O)[CH](Cc3ccccc3)
    NC(=O)[CH](NC(=O)N(C)Cc4ccccn4)C(C)C; CC
    (C)[C@@H](C(=O)N[C@@H](Cc1ccccc1)[C@@H](
    [C@H]([C@H](Cc2ccccc2)NC(=O)[C@H](C(C)C)
    NC(=O)N(C)Cc3ccccn3)O)O)NC(=O)N(C)Cc4ccc
    cn4; CC(C)[C@H](NC(=O)N(C)Cc1ccccn1)C(=O
    )N[C@@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@H
    ](Cc3ccccc3)NC(=O)[C@@H](NC(=O)N(C)Cc4cc
    ccn4)C(C)C    		 N-{1-BENZYL-(2S,3S)-2,3-DIHYDROXY-4-[3-METHYL-2-(3-METHYL-3-PYRIDIN-2-YLMETHYL-UREIDO)-BUTYRYLAMINO]-5-PHENYL-PENTYL}-3-METHYL-2-(3-METHYL-3-PYRIDIN-2-YLMETHYL-UREIDO)-BUTYRAMIDE
    18121
    A7A    		 3 C26 H25 N5 O InChI=1S/C26H25N5O/c1-17-
    4-5-18(2)21(12-17)16-31-2
    4-13-20(22-14-28-30(3)15-
    22)6-7-23(24)29-26(31)25(
    32)19-8-10-27-11-9-19/h4-
    15,25,32H,16H2,1-3H3/t25-
    /m1/s1;
    RZGFWGNCSYUEPR-RUZDIDTESA-N    		 Cc1ccc(c(c1)Cn2c3cc(ccc3nc2[C@@H](c4ccnc
    c4)O)c5cnn(c5)C)C; Cn1cc(cn1)c2ccc3nc([C
    @H](O)c4ccncc4)n(Cc5cc(C)ccc5C)c3c2; Cn1
    cc(cn1)c2ccc3nc([CH](O)c4ccncc4)n(Cc5cc(
    C)ccc5C)c3c2; Cc1ccc(c(c1)Cn2c3cc(ccc3nc
    2C(c4ccncc4)O)c5cnn(c5)C)C; OC(c1n(c2c(n
    1)ccc(c2)c3cnn(c3)C)Cc4c(ccc(c4)C)C)c5cc
    ncc5    		 (R)-{1-[(2,5-dimethylphenyl)methyl]-6-(1-methyl-1H-pyrazol-4-yl)-1H-benzimidazol-2-yl}(pyridin-4-yl)methanol
    18122
    A7B
    CHEMBL453417
    ZINC000016284037    		 3 C11 H11 N O2 InChI=1S/C11H11NO2/c1-7-6
    -10(13)12-11-8(7)4-3-5-9(
    11)14-2/h3-6H,1-2H3,(H,12
    ,13);
    WHZDFFGNQINQSU-UHFFFAOYSA-N    		 CC1=CC(=O)Nc2c1cccc2OC; COc1cccc2C(=CC(=
    O)Nc12)C; O=C2C=C(c1c(c(OC)ccc1)N2)C    		 8-methoxy-4-methylquinolin-2(1H)-one
    18123
    A7C    		 0 C18 H20 Br N8 O7 P InChI=1S/C18H20BrN8O7P/c1
    9-8-1-3-9(4-2-8)26-5-10(2
    3-25-26)13-12-16(20)21-7-
    22-17(12)27(24-13)18-15(2
    9)14(28)11(34-18)6-33-35(
    30,31)32/h1-5,7,11,14-15,
    18,28-32,35H,6H2,(H2,20,2
    1,22)/t11-,14-,15-,18-/m1
    /s1;
    KXENPULOVKGSQX-XKLVTHTNSA-N    		 c1cc(ccc1n2cc(nn2)c3c4c(ncnc4n(n3)[C@H]5
    [C@@H]([C@@H]([C@H](O5)COP(O)(O)O)O)O)N)
    Br; Nc1ncnc2n(nc(c3cn(nn3)c4ccc(Br)cc4)c
    12)[CH]5O[CH](CO[PH](O)(O)O)[CH](O)[CH]5
    O; Nc1ncnc2n(nc(c3cn(nn3)c4ccc(Br)cc4)c1
    2)[C@@H]5O[C@H](CO[PH](O)(O)O)[C@@H](O)[
    C@H]5O; C5(n4c1ncnc(c1c(c2nnn(c2)c3ccc(c
    c3)Br)n4)N)OC(C(C5O)O)COP(O)(O)O; c1cc(c
    cc1n2cc(nn2)c3c4c(ncnc4n(n3)C5C(C(C(O5)C
    OP(O)(O)O)O)O)N)Br    		 3-[1-(4-bromophenyl)-1H-1,2,3-triazol-4-yl]-1-[5-O-(trihydroxy-lambda~5~-phosphanyl)-beta-D-ribofuranosyl]-1H-pyrazolo[3,4-d]pyrimidin-4-amine
    18124
    A7D
    ZINC000058650501    		 2 C14 H21 N5 O5 S InChI=1S/C14H21N5O5S/c15-
    12-9-13(17-5-16-12)19(6-1
    8-9)14-11(23)10(22)8(24-1
    4)4-25-2-1-7(21)3-20/h5-8
    ,10-11,14,20-23H,1-4H2,(H
    2,15,16,17)/t7-,8-,10-,11
    -,14-/m1/s1;
    QSBLNOGMFRGVGL-BAYCTPFLSA-N    		 Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CSCC[C@@H]
    (O)CO)[C@@H](O)[C@H]3O; Nc1ncnc2n(cnc12)
    [CH]3O[CH](CSCC[CH](O)CO)[CH](O)[CH]3O;
    c1nc(c2c(n1)n(cn2)C3C(C(C(O3)CSCCC(CO)O)
    O)O)N; c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C
    @@H]([C@H](O3)CSCC[C@H](CO)O)O)O)N; n2c1
    c(ncnc1n(c2)C3OC(C(O)C3O)CSCCC(O)CO)N    		 5'-S-[(3R)-3,4-dihydroxybutyl]-5'-thioadenosine
    18125
    A7E
    ZINC000098208635    		 0 C12 H14 N5 O7 P InChI=1S/C12H14N5O7P/c1-2
    -5-7-10(13)14-4-15-11(7)1
    7(16-5)12-9(19)8(18)6(24-
    12)3-23-25(20,21)22/h1,4,
    6,8-9,12,18-19H,3H2,(H2,1
    3,14,15)(H2,20,21,22)/t6-
    ,8-,9-,12-/m1/s1;
    HCACDNLXBUUHEH-WOUKDFQISA-N    		 C#Cc1c2c(ncnc2n(n1)[C@H]3[C@@H]([C@@H]([
    C@H](O3)COP(=O)(O)O)O)O)N; C#Cc1c2c(ncnc
    2n(n1)C3C(C(C(O3)COP(=O)(O)O)O)O)N; O=P(
    O)(O)OCC3OC(n2nc(C#C)c1c(ncnc12)N)C(O)C3
    O; Nc1ncnc2n(nc(C#C)c12)[C@@H]3O[C@H](CO
    [P](O)(O)=O)[C@@H](O)[C@H]3O; Nc1ncnc2n(
    nc(C#C)c12)[CH]3O[CH](CO[P](O)(O)=O)[CH]
    (O)[CH]3O    		 3-ethynyl-1-(5-O-phosphono-beta-D-ribofuranosyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine;
    8-aza-7-deaza-7-ethynyl Adenosine
    18126
    A7F
    CHEMBL268368
    ZINC000012354940    		 8 C20 H11 N3 O2 InChI=1S/C20H11N3O2/c24-1
    9-15-13-9-5-1-3-7-11(9)21
    -17(13)18-14(16(15)20(25)
    23-19)10-6-2-4-8-12(10)22
    -18/h1-8,21-22H,(H,23,24,
    25);
    KAJXOWFGKYKMMZ-UHFFFAOYSA-N    		 c1ccc2c(c1)c3c4c(c5c6ccccc6[nH]c5c3[nH]2
    )C(=O)NC4=O; O=C1NC(=O)c2c1c3c([nH]c4ccc
    cc34)c5[nH]c6ccccc6c25; O=C1NC(=O)c2c3c4
    ccccc4[NH]c3c3[NH]c4ccccc4c3c21    		 Arcyriaflavin A;
    12,13-dihydro-5H-indolo[2,3-a]pyrrolo[3,4-c]carbazole-5,7(6H)-dione
    18127
    A7G    		 6 C25 H25 F2 N5 O InChI=1S/C25H25F2N5O/c1-1
    7-30-21-8-6-18(19-7-9-24(
    29-15-19)31-12-10-28-11-1
    3-31)14-22(21)32(17)16-20
    -4-2-3-5-23(20)33-25(26)2
    7/h2-9,14-15,25,28H,10-13
    ,16H2,1H3;
    LRHACCJNWLLTDS-UHFFFAOYSA-N    		 FC(F)Oc1ccccc1Cn5c4cc(c2ccc(nc2)N3CCNCC3
    )ccc4nc5C; Cc1nc2ccc(cc2n1Cc3ccccc3OC(F)
    F)c4ccc(nc4)N5CCNCC5    		 1-{[2-(difluoromethoxy)phenyl]methyl}-2-methyl-6-[6-(piperazin-1-yl)pyridin-3-yl]-1H-benzimidazole
    18128
    A7H
    ZINC000000298393    		 1 C10 H11 N O S InChI=1S/C10H11NOS/c1-3-1
    2-8-4-5-9-10(6-8)13-7(2)1
    1-9/h4-6H,3H2,1-2H3;
    PKRZJVQWLOOWHD-UHFFFAOYSA-N    		 CCOc1ccc2c(c1)sc(n2)C; CCOc1ccc2nc(C)sc2
    c1    		 6-ethoxy-2-methyl-1,3-benzothiazole
    18129
    A7I
    CHEMBL5291366
    ZINC000095921012    		 1 C15 H24 Cl N3 O3 S2 InChI=1S/C15H24ClN3O3S2/c
    1-11(2)19-8-5-12(6-9-19)1
    8-24(21,22)10-7-17-15(20)
    13-3-4-14(16)23-13/h3-4,1
    1-12,18H,5-10H2,1-2H3,(H,
    17,20);
    XIOBNAKYNXSFFO-UHFFFAOYSA-N    		 CC(C)N1CCC(CC1)NS(=O)(=O)CCNC(=O)c2ccc(s
    2)Cl; CC(C)N1CCC(CC1)N[S](=O)(=O)CCNC(=O
    )c2sc(Cl)cc2; O=C(NCCS(=O)(=O)NC1CCN(C(C
    )C)CC1)c2sc(Cl)cc2    		 5-CHLORO-THIOPHENE-2-CARBOXYLIC ACID [2-(1--ISOPROPYL-PIPERIDIN-4-YLSULFAMOYL)-ETHYL]-AMIDE
    18130
    A7K    		 3 C13 H21 N2 O InChI=1S/C13H20N2O/c14-9-
    12-3-1-2-4-13(12)15-7-5-1
    1(10-16)6-8-15/h1-4,11,16
    H,5-10,14H2/p+1;
    KXPYQPKQXZWYGM-UHFFFAOYSA-O    		 c1ccc(c(c1)C[NH3+])N2CCC(CC2)CO; [NH3+]C
    c1ccccc1N2CCC(CO)CC2    		 [2-[4-(hydroxymethyl)piperidin-1-yl]phenyl]methylazanium
    18131
    A7L    		 1 C10 H13 N3 O2 S InChI=1S/C10H13N3O2S/c1-2
    -11-10(16)13-12-6-7-5-8(1
    4)3-4-9(7)15/h3-6,14-15H,
    2H2,1H3,(H2,11,13,16)/b12
    -6+;
    HCOXBSXZYFWFSP-WUXMJOGZSA-N    		 CCNC(=S)NN=Cc1cc(ccc1O)O; CCNC(=S)N/N=C/
    c1cc(O)ccc1O; CCNC(=S)N/N=C/c1cc(ccc1O)O
    ; CCNC(=S)NN=Cc1cc(O)ccc1O    		 N-(2,5-dihydroxybenzylidene)-thiosemicarbazone;
    1-[(E)-[2,5-bis(oxidanyl)phenyl]methylideneamino]-3-ethyl-thiourea
    18132
    A7M
    CHEMBL1477600
    ZINC000000572604    		 3 C17 H18 N2 O InChI=1S/C17H18N2O/c1-12-
    7-8-13(2)14(9-12)10-19-16
    -6-4-3-5-15(16)18-17(19)1
    1-20/h3-9,20H,10-11H2,1-2
    H3;
    RZRPPZWEPMDGEI-UHFFFAOYSA-N    		 Cc1ccc(C)c(Cn2c(CO)nc3ccccc23)c1; c3(Cn1
    c(CO)nc2ccccc12)cc(C)ccc3C; Cc1ccc(c(c1)
    Cn2c3ccccc3nc2CO)C    		 {1-[(2,5-dimethylphenyl)methyl]-1H-benzimidazol-2-yl}methanol
    18133
    A7N
    ZINC000000295638    		 4 C10 H15 N O InChI=1S/C10H15NO/c1-3-12
    -10-6-4-9(5-7-10)8(2)11/h
    4-8H,3,11H2,1-2H3/t8-/m1/
    s1;
    LQISONQSSGPXMA-MRVPVSSYSA-N    		 CCOc1ccc(cc1)[CH](C)N; CCOc1ccc(cc1)C(C)
    N; CCOc1ccc(cc1)[C@@H](C)N    		 (1~{R})-1-(4-ethoxyphenyl)ethanamine
    18134
    A7O
    CHEMBL4474690    		 1 C30 H34 N2 O6 InChI=1S/C30H34N2O6/c1-36
    -29-13-24(8-9-28(29)38-18
    -20-2-4-22(5-3-20)23-6-7-
    23)25-14-32(15-25)30(35)2
    7-12-21(10-11-31-27)17-37
    -19-26(34)16-33/h2-5,8-13
    ,23,25-26,33-34H,6-7,14-1
    9H2,1H3/t26-/m0/s1;
    LTTJGQBDGMNWHJ-SANMLTNESA-N    		 c1(ccnc(c1)C(N2CC(C2)c3cc(OC)c(cc3)OCc5c
    cc(C4CC4)cc5)=O)COCC(O)CO; COc1cc(ccc1OC
    c2ccc(cc2)C3CC3)C4CN(C4)C(=O)c5cc(COC[C@
    @H](O)CO)ccn5; COc1cc(ccc1OCc2ccc(cc2)C3
    CC3)C4CN(C4)C(=O)c5cc(ccn5)COC[C@H](CO)O
    ; COc1cc(ccc1OCc2ccc(cc2)C3CC3)C4CN(C4)C
    (=O)c5cc(ccn5)COCC(CO)O; COc1cc(ccc1OCc2
    ccc(cc2)C3CC3)C4CN(C4)C(=O)c5cc(COC[CH](
    O)CO)ccn5    		 (3-{4-[(4-cyclopropylphenyl)methoxy]-3-methoxyphenyl}azetidin-1-yl)(4-{[(2S)-2,3-dihydroxypropoxy]methyl}pyridin-2-yl)methanone
    18135
    A7Q
    ZINC000000158921    		 2 C12 H11 N O2 InChI=1S/C12H11NO2/c14-9-
    10-6-7-12(13-8-10)15-11-4
    -2-1-3-5-11/h1-8,14H,9H2;
    ZAKRVFYNLKKPOF-UHFFFAOYSA-N    		 c1ccc(cc1)Oc2ccc(cn2)CO; OCc1ccc(Oc2cccc
    c2)nc1    		 (6-phenoxypyridin-3-yl)methanol
    18136
    A7R    		 8 C20 H28 N5 O15 P2 InChI=1S/C20H27N5O15P2/c2
    1-12-3-5-25(20(31)23-12)1
    9-16(29)14(27)11(39-19)8-
    37-42(34,35)40-41(32,33)3
    6-7-10-13(26)15(28)18(38-
    10)24-4-1-2-9(6-24)17(22)
    30/h1-6,10-11,13-16,18-19
    ,26-29H,7-8H2,(H5-,21,22,
    23,30,31,32,33,34,35)/p+1
    /t10-,11-,13+,14+,15+,16+
    ,18-,19-/m0/s1;
    CRWNYXSXULHVKY-JKHXZYGESA-O    		 c1cc(c[n+](c1)C2C(C(C(O2)COP(=O)(O)OP(=O
    )(O)OCC3C(C(C(O3)N4C=CC(=NC4=O)N)O)O)O)O
    )C(=O)N; NC(=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)N4C=CC(=NC4=O)N)[C@@H
    ](O)[C@H]2O; NC(=O)c1ccc[n+](c1)[CH]2O[C
    H](CO[P](O)(=O)O[P](O)(=O)OC[CH]3O[CH]([
    CH](O)[CH]3O)N4C=CC(=NC4=O)N)[CH](O)[CH]
    2O; c1cc(c[n+](c1)[C@@H]2[C@@H]([C@@H]([
    C@@H](O2)COP(=O)(O)OP(=O)(O)OC[C@H]3[C@H
    ]([C@H]([C@H](O3)N4C=CC(=NC4=O)N)O)O)O)O
    )C(=O)N    		 [[(2S,3S,4R,5S)-5-(3-aminocarbonylpyridin-1-ium-1-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(2S,3S,4R,5S)-5-(4-azanyl-2-oxidanylidene-pyrimidin-1-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl hydrogen phosphate
    18137
    A7S    		 1 C20 H23 F N2 O3 S InChI=1S/C20H23FN2O3S/c1-
    3-10-23-19-8-7-17(12-16(1
    9)6-9-20(23)24)22-27(25,2
    6)13-15-5-4-14(2)18(21)11
    -15/h4-5,7-8,11-12,22H,3,
    6,9-10,13H2,1-2H3;
    FXANTWUOZJIPKO-UHFFFAOYSA-N    		 CCCN1c2ccc(cc2CCC1=O)NS(=O)(=O)Cc3ccc(c(
    c3)F)C; c1(cc(F)c(C)cc1)CS(Nc3cc2CCC(N(C
    CC)c2cc3)=O)(=O)=O; CCCN1C(=O)CCc2cc(N[S
    ](=O)(=O)Cc3ccc(C)c(F)c3)ccc12    		 1-(3-fluoro-4-methylphenyl)-N-(2-oxo-1-propyl-1,2,3,4-tetrahydroquinolin-6-yl)methanesulfonamide;
    AMF1beta
    18138
    A7T
    CHEMBL1230745    		 2 C35 H39 Cl2 N3 O3 InChI=1S/C35H39Cl2N3O3/c1
    -21-15-30(36)34(31(37)16-
    21)43-14-13-42-28-11-7-24
    (8-12-28)29-17-26-18-38-1
    9-32(39-26)33(29)35(41)40
    (27-9-10-27)20-25-6-4-5-2
    2(2)23(25)3/h4-8,11-12,15
    -16,26-27,32,38-39H,9-10,
    13-14,17-20H2,1-3H3/t26-,
    32-/m1/s1;
    VKBBVOVNGWGZCA-HVIPQOSHSA-N    		 Cc1cccc(c1C)CN(C2CC2)C(=O)C3=C(C[C@@H]4C
    NC[C@H]3N4)c5ccc(cc5)OCCOc6c(cc(cc6Cl)C)
    Cl; Cc1cc(Cl)c(OCCOc2ccc(cc2)C3=C([CH]4C
    NC[CH](C3)N4)C(=O)N(Cc5cccc(C)c5C)C6CC6)
    c(Cl)c1; Clc6cc(cc(Cl)c6OCCOc5ccc(C3=C(C
    (=O)N(C1CC1)Cc2cccc(c2C)C)C4NC(C3)CNC4)c
    c5)C; Cc1cccc(c1C)CN(C2CC2)C(=O)C3=C(CC4
    CNCC3N4)c5ccc(cc5)OCCOc6c(cc(cc6Cl)C)Cl;
    Cc1cc(Cl)c(OCCOc2ccc(cc2)C3=C([C@H]4CNC
    [C@@H](C3)N4)C(=O)N(Cc5cccc(C)c5C)C6CC6)
    c(Cl)c1    		 (1R,5S)-N-cyclopropyl-7-{4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl}-N-(2,3-dimethylbenzyl)-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide
    18139
    A7V    		 3 C25 H47 Cl N3 O8 P InChI=1S/C25H47ClN3O8P/c1
    -4-5-6-7-8-9-10-11-12-13-
    20(26)18-22(31)28-17-16-2
    7-21(30)14-15-29-24(33)23
    (32)25(2,3)19-37-38(34,35
    )36/h18,23,32H,4-17,19H2,
    1-3H3,(H,27,30)(H,28,31)(
    H,29,33)(H2,34,35,36)/b20
    -18-/t23-/m0/s1;
    AFBUYZJEABFPSA-LQAKIXKWSA-N    		 CCCCCCCCCCCC(=CC(=O)NCCNC(=O)CCNC(=O)[C@
    @H](C(C)(C)COP(=O)(O)O)O)Cl; O=P(O)(O)OC
    C(C)(C)C(O)C(=O)NCCC(=O)NCCNC(=O)/C=C(\C
    l)CCCCCCCCCCC; CCCCCCCCCCCC(Cl)=CC(=O)NC
    CNC(=O)CCNC(=O)[CH](O)C(C)(C)CO[P](O)(O)
    =O; CCCCCCCCCCCC(=CC(=O)NCCNC(=O)CCNC(=O
    )C(C(C)(C)COP(=O)(O)O)O)Cl; CCCCCCCCCCC\
    C(Cl)=C\C(=O)NCCNC(=O)CCNC(=O)[C@H](O)C(
    C)(C)CO[P](O)(O)=O    		 N-{2-[(2Z)-3-chlorotetradec-2-enamido]ethyl}-N~3~-[(2R)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-beta-alaninamide
    18140
    A7W
    ZINC000090193149    		 1 C9 H8 N2 O InChI=1S/C9H8N2O/c10-8-3-
    1-2-6-4-7(12)5-11-9(6)8/h
    1-5,12H,10H2;
    GLVURCUKRZAGQN-UHFFFAOYSA-N    		 c1cc2cc(cnc2c(c1)N)O; Nc1cccc2cc(O)cnc12 8-AMINO-3-QUINOLINOL
    18141
    A7X
    CHEMBL5416674    		 1 C17 H14 N2 O3 InChI=1S/C17H14N2O3/c1-19
    -15-9-12(18)6-7-13(15)14(
    16(19)20)8-10-2-4-11(5-3-
    10)17(21)22/h2-9H,18H2,1H
    3,(H,21,22)/b14-8+;
    HPSKLFWGMXKJLX-RIYZIHGNSA-N    		 CN1C(=O)/C(=C/c2ccc(cc2)C(O)=O)c3ccc(N)c
    c13; CN1c2cc(ccc2C(=Cc3ccc(cc3)C(=O)O)C1
    =O)N; CN1c2cc(ccc2/C(=C\c3ccc(cc3)C(=O)O
    )/C1=O)N; CN1C(=O)C(=Cc2ccc(cc2)C(O)=O)c
    3ccc(N)cc13    		 4-[(E)-(6-azanyl-1-methyl-2-oxidanylidene-indol-3-ylidene)methyl]benzoic acid;
    (E)-4-((6-amino-1-methyl-2-oxoindolin-3-ylidene)methyl)benzoic acid
    18142
    A7Y
    CHEMBL4083340    		 2 C29 H28 Cl N3 O2 InChI=1S/C29H28ClN3O2/c1-
    32(23-14-15-33(19-23)18-2
    0-10-12-22(30)13-11-20)29
    (34)26-17-28(21-6-5-7-24(
    16-21)35-2)31-27-9-4-3-8-
    25(26)27/h3-13,16-17,23H,
    14-15,18-19H2,1-2H3/t23-/
    m1/s1;
    UPCGOPZWVBKZPL-HSZRJFAPSA-N    		 c5(ccc(CN1CC(CC1)N(C)C(c4c2ccccc2nc(c3cc
    (ccc3)OC)c4)=O)cc5)Cl; CN(C1CCN(C1)Cc2cc
    c(cc2)Cl)C(=O)c3cc(nc4c3cccc4)c5cccc(c5)
    OC; COc1cccc(c1)c2cc(C(=O)N(C)[CH]3CCN(C
    3)Cc4ccc(Cl)cc4)c5ccccc5n2; CN([C@@H]1CC
    N(C1)Cc2ccc(cc2)Cl)C(=O)c3cc(nc4c3cccc4)
    c5cccc(c5)OC; COc1cccc(c1)c2cc(C(=O)N(C)
    [C@@H]3CCN(C3)Cc4ccc(Cl)cc4)c5ccccc5n2    		 N-{(3R)-1-[(4-chlorophenyl)methyl]pyrrolidin-3-yl}-2-(3-methoxyphenyl)-N-methylquinoline-4-carboxamide
    18143
    A7Z    		 6 C19 H15 F N2 O4 S InChI=1S/C19H15FN2O4S/c1-
    3-11-22-13-21-18(15-5-4-6
    -17(12-15)25-2)19(22)14-7
    -9-16(10-8-14)26-27(20,23
    )24/h1,4-10,12-13H,11H2,2
    H3;
    UQAHOPRAUGLTTO-UHFFFAOYSA-N    		 S(=O)(F)(=O)Oc1ccc(cc1)c2n(CC#C)cnc2c3cc
    (ccc3)OC; COc1cccc(c1)c2ncn(CC#C)c2c3ccc
    (O[S](F)(=O)=O)cc3; COc1cccc(c1)c2c(n(cn
    2)CC#C)c3ccc(cc3)OS(=O)(=O)F    		 4-[4-(3-methoxyphenyl)-1-(prop-2-yn-1-yl)-1H-imidazol-5-yl]phenyl sulfurofluoridate
    18144
    A80
    CHEMBL25202
    DB04942
    ZINC000000538415    		 2 C22 H25 N O3 InChI=1S/C22H25NO3/c1-21(
    2)11-12-22(3,4)18-13-16(9
    -10-17(18)21)23-19(24)14-
    5-7-15(8-6-14)20(25)26/h5
    -10,13H,11-12H2,1-4H3,(H,
    23,24)(H,25,26);
    MUTNCGKQJGXKEM-UHFFFAOYSA-N    		 CC1(C)CCC(C)(C)c2cc(NC(=O)c3ccc(cc3)C(O)
    =O)ccc12; CC1(CCC(c2c1ccc(c2)NC(=O)c3ccc
    (cc3)C(=O)O)(C)C)C; O=C(O)c1ccc(cc1)C(=O
    )Nc2ccc3c(c2)C(CCC3(C)C)(C)C    		 4-[(5,5,8,8-tetramethyl-5,6,7,8-tetrahydronaphthalen-2-yl)carbamoyl]benzoic acid
    18145
    A81
    ZINC000003178361    		 20 C15 H7 Br2 N9 O4 InChI=1S/C15H7Br2N9O4/c16
    -7-12-18-1-5(3-24(12)22-1
    4(7)27)9-11(26(29)30)10(2
    1-20-9)6-2-19-13-8(17)15(
    28)23-25(13)4-6/h1-4H,(H,
    20,21)(H,22,27)(H,23,28);
    ZXUYYFPIPVTPJS-UHFFFAOYSA-N    		 C1=C(C=NC2=C(C(=O)NN21)Br)c3c(c(n[nH]3)C
    4=CN5C(=C(C(=O)N5)Br)N=C4)[N+](=O)[O-];
    C2=NC1=C(C(NN1C=C2c5c([N+]([O-])=O)c(C=3
    C=NC=4N(C=3)NC(C=4Br)=O)nn5)=O)Br; [O-][
    N+](=O)c1c([nH]nc1C2=CN3NC(=O)C(=C3N=C2)
    Br)C4=CN5NC(=O)C(=C5N=C4)Br    		 6,6'-(4-nitro-1H-pyrazole-3,5-diyl)bis(3-bromopyrazolo[1,5-a]pyrimidin-2(1H)-one)
    18146
    A82
    CHEMBL2165191
    DB14980
    ZINC000038628584    		 2 C22 H24 N4 O4 InChI=1S/C22H24N4O4/c1-14
    -11-17(15(2)23-18-6-4-3-5
    -16(18)22(28)29)21-24-19(
    12-20(27)26(21)13-14)25-7
    -9-30-10-8-25/h3-6,11-13,
    15,23H,7-10H2,1-2H3,(H,28
    ,29)/t15-/m1/s1;
    IRTDIKMSKMREGO-OAHLLOKOSA-N    		 C[CH](Nc1ccccc1C(O)=O)C2=CC(=CN3C(=O)C=C
    (N=C23)N4CCOCC4)C; CC1=CN2C(=O)C=C(N=C2C
    (=C1)[C@@H](C)Nc3ccccc3C(=O)O)N4CCOCC4;
    C[C@@H](Nc1ccccc1C(O)=O)C2=CC(=CN3C(=O)C
    =C(N=C23)N4CCOCC4)C; CC1=CN2C(=O)C=C(N=C
    2C(=C1)C(C)Nc3ccccc3C(=O)O)N4CCOCC4; O=C
    (O)c1ccccc1NC(C=4C3=NC(N2CCOCC2)=CC(=O)N
    3C=C(C=4)C)C    		 2-[[(1R)-1-(7-methyl-2-morpholin-4-yl-4-oxidanylidene-pyrido[1,2-a]pyrimidin-9-yl)ethyl]amino]benzoic acid
    18147
    A83
    CHEMBL1230747
    ZINC000024719581    		 1 C37 H48 N6 O7 S InChI=1S/C37H48N6O7S/c1-2
    6(2)23-42(51(47,48)32-18-
    16-31(49-6)17-19-32)25-34
    (44)33(20-27-10-8-7-9-11-
    27)43-24-30(40-41-43)22-3
    8-35(45)29-14-12-28(13-15
    -29)21-39-36(46)50-37(3,4
    )5/h7-19,24,26,33-34,44H,
    20-23,25H2,1-6H3,(H,38,45
    )(H,39,46)/t33-,34+/m0/s1;
    XWYIBXKLXLXYMK-SZAHLOSFSA-N    		 CC(C)CN(C[C@H]([C@H](Cc1ccccc1)n2cc(nn2)
    CNC(=O)c3ccc(cc3)CNC(=O)OC(C)(C)C)O)S(=O
    )(=O)c4ccc(cc4)OC; COc1ccc(cc1)[S](=O)(=
    O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)n3c
    c(CNC(=O)c4ccc(CNC(=O)OC(C)(C)C)cc4)nn3;
    CC(C)CN(CC(C(Cc1ccccc1)n2cc(nn2)CNC(=O)
    c3ccc(cc3)CNC(=O)OC(C)(C)C)O)S(=O)(=O)c4
    ccc(cc4)OC; O=C(OC(C)(C)C)NCc1ccc(cc1)C(
    =O)NCc2nnn(c2)C(C(O)CN(CC(C)C)S(=O)(=O)c
    3ccc(OC)cc3)Cc4ccccc4; COc1ccc(cc1)[S](=
    O)(=O)N(CC(C)C)C[CH](O)[CH](Cc2ccccc2)n3
    cc(CNC(=O)c4ccc(CNC(=O)OC(C)(C)C)cc4)nn3    		 TERT-BUTYL 4-[({[1-((1S,2R)-1-BENZYL-2-HYDROXY-3-{ISOBUTYL[(4-METHOXYPHENYL)SULFONYL]AMINO}PROPYL)-1H-1,2,3-TRIAZOL-4-YL]METHYL}AMINO)CARBONYL]BENZYLCARBAMATE
    18148
    A84
    DB07323
    ZINC000014964902    		 1 C22 H25 F N2 O4 S InChI=1S/C22H25FN2O4S/c1-
    25(2)13-5-7-16-14-17(23)1
    0-12-20(16)30(28,29)24-19
    -11-9-15-6-3-4-8-18(15)21
    (19)22(26)27/h5,7,9-12,14
    ,24H,3-4,6,8,13H2,1-2H3,(
    H,26,27)/b7-5-;
    CTZLIARLNXSXGL-ALCCZGGFSA-N    		 CN(C)CC=Cc1cc(F)ccc1[S](=O)(=O)Nc2ccc3CC
    CCc3c2C(O)=O; CN(C)C\C=C/c1cc(ccc1S(=O)(
    =O)Nc2ccc3c(c2C(=O)O)CCCC3)F; Fc1ccc(c(\
    C=C/CN(C)C)c1)S(=O)(=O)Nc2ccc3c(c2C(=O)O
    )CCCC3; CN(C)CC=Cc1cc(ccc1S(=O)(=O)Nc2cc
    c3c(c2C(=O)O)CCCC3)F; CN(C)C\C=C/c1cc(F)
    ccc1[S](=O)(=O)Nc2ccc3CCCCc3c2C(O)=O    		 2-[({2-[(1Z)-3-(DIMETHYLAMINO)PROP-1-ENYL]-4-FLUOROPHENYL}SULFONYL)AMINO]-5,6,7,8-TETRAHYDRONAPHTHALENE-1-CARBOXYLIC ACID
    18149
    A85
    ZINC000098208636    		 2 C44 H56 F2 N8 O6 InChI=1S/C44H56F2N8O6/c1-
    29(2)37(51-41(57)53(5)27-
    33-21-13-15-23-47-33)39(5
    5)49-35(25-31-17-9-7-10-1
    8-31)43(45,46)44(59,60)36
    (26-32-19-11-8-12-20-32)5
    0-40(56)38(30(3)4)52-42(5
    8)54(6)28-34-22-14-16-24-
    48-34/h7-24,29-30,35-38,5
    9-60H,25-28H2,1-6H3,(H,49
    ,55)(H,50,56)(H,51,57)(H,
    52,58)/t35-,36-,37-,38-/m
    0/s1;
    CGJKKYBHEOTRNM-ZQWQDMLBSA-N    		 CC(C)C(C(=O)NC(Cc1ccccc1)C(C(C(Cc2ccccc2
    )NC(=O)C(C(C)C)NC(=O)N(C)Cc3ccccn3)(F)F)
    (O)O)NC(=O)N(C)Cc4ccccn4; CC(C)[C@H](NC(
    =O)N(C)Cc1ccccn1)C(=O)N[C@@H](Cc2ccccc2)
    C(O)(O)C(F)(F)[C@H](Cc3ccccc3)NC(=O)[C@@
    H](NC(=O)N(C)Cc4ccccn4)C(C)C; O=C(N(Cc1n
    cccc1)C)NC(C(=O)NC(Cc2ccccc2)C(F)(F)C(O)
    (O)C(NC(=O)C(NC(=O)N(C)Cc3ncccc3)C(C)C)C
    c4ccccc4)C(C)C; CC(C)[C@@H](C(=O)N[C@@H]
    (Cc1ccccc1)C(C([C@H](Cc2ccccc2)NC(=O)[C@
    H](C(C)C)NC(=O)N(C)Cc3ccccn3)(F)F)(O)O)N
    C(=O)N(C)Cc4ccccn4; CC(C)[CH](NC(=O)N(C)
    Cc1ccccn1)C(=O)N[CH](Cc2ccccc2)C(O)(O)C(
    F)(F)[CH](Cc3ccccc3)NC(=O)[CH](NC(=O)N(C
    )Cc4ccccn4)C(C)C    		 N-{1-BENZYL-2,2-DIFLUORO-3,3-DIHYDROXY-4-[3-METHYL-2-(3-METHYL-3-PYRIDIN-2-YLMETHYL-UREIDO)-BUTYRYLAMINO]-5-PHENYL-PENTYL}-3-METHYL-2-(3-METHYL-3-PYRIDIN-2-YLMETHYL-UREIDO)-BUTYRAMIDE
    18150
    A86    		 1299 C42 H58 O6 InChI=1S/C42H58O6/c1-29(1
    8-14-19-31(3)22-23-37-38(
    6,7)26-35(47-33(5)43)27-4
    0(37,10)46)16-12-13-17-30
    (2)20-15-21-32(4)36(45)28
    -42-39(8,9)24-34(44)25-41
    (42,11)48-42/h12-22,34-35
    ,44,46H,24-28H2,1-11H3/b1
    3-12+,18-14+,20-15+,29-16
    +,30-17+,31-19+,32-21+/t2
    3-,34-,35-,40+,41+,42-/m0
    /s1;
    SJWWTRQNNRNTPU-XJUZQKKNSA-N    		 CC(=CC=CC=C(C)C=CC=C(C)C(=O)CC12C(CC(CC1
    (O2)C)O)(C)C)C=CC=C(C)C=C=C3C(CC(CC3(C)O
    )OC(=O)C)(C)C; C\C(=C/C=C/C=C(/C=C/C=C(\
    C)C(=O)CC12C(C)(CC(O)CC1(C)O2)C)C)[C@H]=
    C[C@H]=C([C@H]=C=C3\C(C)(C)CC(CC3(O)C)OC
    (=O)C)C; C/C(=C\C=C\C=C(/C)\C=C\C=C(/C)\
    C(=O)C[C@]12[C@](O1)(C[C@H](CC2(C)C)O)C)
    /C=C/C=C(\C)/C=C=C3[C@](C[C@H](CC3(C)C)O
    C(=O)C)(C)O; CC(=O)O[CH]1CC(C)(C)[C](=[C
    ]=[CH]C(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C
    (=O)C[C]23O[C]2(C)C[CH](O)CC3(C)C)[C](C)
    (O)C1; CC(=O)O[C@H]1CC(C)(C)[C](=[C@@]=[
    CH]C(\C)=C\C=C\C(C)=C\C=C\C=C(C)\C=C\C=C
    (/C)C(=O)C[C@@]23O[C@]2(C)C[C@@H](O)CC3(
    C)C)[C@](C)(O)C1    		 (3S,3'S,5R,5'R,6S,6'R,8'R)-3,5'-dihydroxy-8-oxo-6',7'-didehydro-5,5',6,6',7,8-hexahydro-5,6-epoxy-beta,beta-caroten-3'- yl acetate;
    Fucoxanthin
    18151
    A87
    CHEMBL5189102    		 1 C23 H36 N2 O InChI=1S/C23H36N2O/c1-2-3
    -14-25(15-12-19-8-6-4-5-7
    -9-19)16-13-20-18-24-23-1
    7-21(26)10-11-22(20)23/h1
    0-11,17-19,24,26H,2-9,12-
    16H2,1H3;
    KRICXPIAKQTZMM-UHFFFAOYSA-N    		 CCCCN(CCC1CCCCCC1)CCc2c[nH]c3cc(O)ccc23;
    CCCCN(CCc1c[nH]c2c1ccc(c2)O)CCC3CCCCCC3    		 3-[2-[butyl(2-cycloheptylethyl)amino]ethyl]-1~{H}-indol-6-ol
    18152
    A88
    CHEMBL443030
    DB02804
    ZINC000003833857    		 2 C34 H37 N3 O6 InChI=1S/C34H37N3O6/c1-42
    -32-18-26(13-15-29(32)38)
    21-36-28(17-24-9-5-3-6-10
    -24)31(40)23-35(20-25-11-
    7-4-8-12-25)37(34(36)41)2
    2-27-14-16-30(39)33(19-27
    )43-2/h3-16,18-19,28,31,3
    8-40H,17,20-23H2,1-2H3/t2
    8-,31-/m1/s1;
    PMBZSBGCSQGJAQ-GRKNLSHJSA-N    		 O=C1N(C(C(O)CN(N1Cc2ccc(O)c(OC)c2)Cc3ccc
    cc3)Cc4ccccc4)Cc5ccc(O)c(OC)c5; COc1cc(c
    cc1O)CN2[C@@H]([C@@H](C[N@](N(C2=O)Cc3cc
    c(c(c3)OC)O)Cc4ccccc4)O)Cc5ccccc5; COc1c
    c(ccc1O)CN2C(C(CN(N(C2=O)Cc3ccc(c(c3)OC)
    O)Cc4ccccc4)O)Cc5ccccc5; COc1cc(CN2[CH](
    Cc3ccccc3)[CH](O)CN(Cc4ccccc4)N(Cc5ccc(O
    )c(OC)c5)C2=O)ccc1O; COc1cc(CN2[C@H](Cc3
    ccccc3)[C@H](O)CN(Cc4ccccc4)N(Cc5ccc(O)c
    (OC)c5)C2=O)ccc1O    		 (5R,6R)-2,4-BIS-(4-HYDROXY-3-METHOXYBENZYL)-1,5-DIBENZYL-3-OXO-6-HYDROXY-1,2,4-TRIAZACYCLOHEPTANE;
    A-98881
    18153
    A89
    ZINC000150341868    		 1 C30 H31 Br F2 I N4 O7 P InChI=1S/C30H31BrF2IN4O7P
    /c1-17-14-20(9-12-23(17)3
    1)28(41)38-25(15-18-7-10-
    21(11-8-18)30(32,33)46(43
    ,44)45)29(42)37-24(26(35)
    39)6-3-13-36-27(40)19-4-2
    -5-22(34)16-19/h2,4-5,7-1
    2,14,16,24-25H,3,6,13,15H
    2,1H3,(H2,35,39)(H,36,40)
    (H,37,42)(H,38,41)(H2,43,
    44,45)/t24-,25-/m0/s1;
    PSWNGHKKMCDZPT-DQEYMECFSA-N    		 Brc3ccc(C(=O)NC(C(=O)NC(C(=O)N)CCCNC(=O)
    c1cccc(I)c1)Cc2ccc(cc2)C(F)(F)P(=O)(O)O)
    cc3C; Cc1cc(ccc1Br)C(=O)N[C@@H](Cc2ccc(c
    c2)C(F)(F)P(=O)(O)O)C(=O)N[C@@H](CCCNC(=
    O)c3cccc(c3)I)C(=O)N; Cc1cc(ccc1Br)C(=O)
    N[CH](Cc2ccc(cc2)C(F)(F)[P](O)(O)=O)C(=O
    )N[CH](CCCNC(=O)c3cccc(I)c3)C(N)=O; Cc1c
    c(ccc1Br)C(=O)N[C@@H](Cc2ccc(cc2)C(F)(F)
    [P](O)(O)=O)C(=O)N[C@@H](CCCNC(=O)c3cccc
    (I)c3)C(N)=O; Cc1cc(ccc1Br)C(=O)NC(Cc2cc
    c(cc2)C(F)(F)P(=O)(O)O)C(=O)NC(CCCNC(=O)
    c3cccc(c3)I)C(=O)N    		 N-(4-bromo-3-methylbenzoyl)-4-[difluoro(phosphono)methyl]-L-phenylalanyl-N~5~-(3-iodobenzoyl)-L-ornithinamide
    18154
    A8A    		 1 C29 H28 O10 Se2 InChI=1S/C29H28O10Se2/c1-
    36-20-14-24-16(12-26(40-2
    4)18(30)4-6-28(32)33)10-2
    2(20)38-8-3-9-39-23-11-17
    -13-27(19(31)5-7-29(34)35
    )41-25(17)15-21(23)37-2/h
    10-15H,3-9H2,1-2H3,(H,32,
    33)(H,34,35);
    IYWSPLCFUFZLKK-UHFFFAOYSA-N    		 COc1cc2c(cc1OCCCOc3cc4cc([se]c4cc3OC)C(=
    O)CCC(=O)O)cc([se]2)C(=O)CCC(=O)O; COc1c
    c2[se]c(cc2cc1OCCCOc3cc4cc([se]c4cc3OC)C
    (=O)CCC(O)=O)C(=O)CCC(O)=O    		 4-[6-methoxy-5-[3-[[6-methoxy-2-(4-oxidanyl-4-oxidanylidene-butanoyl)-1-benzoselenophen-5-yl]oxy]propoxy]-1-benzoselenophen-2-yl]-4-oxidanylidene-butanoic acid
    18155
    A8B
    CHEMBL1082738
    DB04616
    ZINC000012504439    		 1 C30 H36 N4 InChI=1S/C30H36N4/c1(3-11
    -20-31-27-19-22-32-26-16-
    8-5-13-23(26)27)2-4-12-21
    -33-30-24-14-6-9-17-28(24
    )34-29-18-10-7-15-25(29)3
    0/h5-6,8-9,13-14,16-17,19
    ,22H,1-4,7,10-12,15,18,20
    -21H2,(H,31,32)(H,33,34);
    UNVOAAWEEGAXTN-UHFFFAOYSA-N    		 n2c1c(cccc1)c(cc2)NCCCCCCCCNc3c5c(nc4c3C
    CCC4)cccc5; c1ccc2c(c1)c(ccn2)NCCCCCCCCN
    c3c4ccccc4nc5c3CCCC5; C(CCCCNc1c2CCCCc2n
    c3ccccc13)CCCNc4ccnc5ccccc45    		 N-QUINOLIN-4-YL-N'-(1,2,3,4-TETRAHYDROACRIDIN-9-YL)OCTANE-1,8-DIAMINE;
    TACRINE(8)-4-AMINOQUINOLINE
    18156
    A8C
    CHEMBL116212
    ZINC000001531044    		 1 C4 H8 O2 S InChI=1S/C4H8O2S/c1-7-3-2
    -4(5)6/h2-3H2,1H3,(H,5,6);
    CAOMCZAIALVUPA-UHFFFAOYSA-N    		 CSCCC(O)=O; CSCCC(=O)O 3-(methylsulfanyl)propanoic acid
    18157
    A8D
    ZINC000145670364    		 2 C11 H12 N2 O4 S InChI=1S/C11H12N2O4S/c1-1
    7-8-3-4-9-7(5-8)6-10(12-9
    )11(14)13-18(2,15)16/h3-6
    ,12H,1-2H3,(H,13,14);
    DXGOZIMONBKDBI-UHFFFAOYSA-N    		 COc1ccc2[nH]c(cc2c1)C(=O)N[S](C)(=O)=O;
    COc1ccc2nc(cc2c1)C(=O)NS(C)(=O)=O; COc1c
    cc2c(c1)cc([nH]2)C(=O)NS(=O)(=O)C    		 5-methoxy-N-(methylsulfonyl)-1H-indole-2-carboxamide
    18158
    A8E
    ZINC000002046242    		 0 C5 H8 Br N O2 InChI=1S/C5H8BrNO2/c1-3(6
    )2-4(7)5(8)9/h4H,1-2,7H2,
    (H,8,9)/t4-/m0/s1;
    YTCSGBSYHNQHFD-BYPYZUCNSA-N    		 Br\C(=C)CC(N)C(=O)O; N[C@@H](CC(Br)=C)C(
    O)=O; C=C(C[C@@H](C(=O)O)N)Br; C=C(CC(C(
    =O)O)N)Br; N[CH](CC(Br)=C)C(O)=O    		 (2S)-2-amino-4-bromopent-4-enoic acid
    18159
    A8F
    CHEMBL5559452
    ZINC000000038282    		 2 C19 H23 Cl N2 O InChI=1S/C19H23ClN2O/c1-1
    4-12-18(19(23)13-21-10-4-
    3-5-11-21)15(2)22(14)17-8
    -6-16(20)7-9-17/h6-9,12H,
    3-5,10-11,13H2,1-2H3;
    VXQIPRWKLACSKZ-UHFFFAOYSA-N    		 Cc1cc(c(C)n1c2ccc(Cl)cc2)C(=O)CN3CCCCC3;
    Cc1cc(c(n1c2ccc(cc2)Cl)C)C(=O)CN3CCCCC3
    ; O=C(c1c(n(c(c1)C)c2ccc(cc2)Cl)C)CN3CCC
    CC3    		 1-[1-(4-chlorophenyl)-2,5-dimethyl-1H-pyrrol-3-yl]-2-(piperidin-1-yl)ethan-1-one
    18160
    A8G
    ZINC000016083111    		 1 C4 H6 O3 InChI=1S/C4H6O3/c5-4(6)3-
    1-2-7-3/h3H,1-2H2,(H,5,6)
    /t3-/m0/s1;
    ZKCXAZCRQJSFTQ-VKHMYHEASA-N    		 OC(=O)[C@@H]1CCO1; O=C(O)C1CCO1; C1CO[C@
    @H]1C(=O)O; OC(=O)[CH]1CCO1; C1COC1C(=O)
    O    		 (2S)-oxetane-2-carboxylic acid
    18161
    A8H    		 1 C14 H15 N O2 InChI=1S/C14H15NO2/c16-13
    -11-7-6-10(8-12(11)14(17)
    15-13)9-4-2-1-3-5-9/h1-5,
    10-12H,6-8H2,(H,15,16,17)
    /t10-,11-,12+/m0/s1;
    SHLALXCFPAKZHG-SDDRHHMPSA-N    		 c1ccc(cc1)C2CCC3C(C2)C(=O)NC3=O; O=C1NC(
    =O)[C@@H]2C[C@H](CC[C@H]12)c3ccccc3; c1c
    cc(cc1)[C@H]2CC[C@H]3[C@@H](C2)C(=O)NC3=
    O; O=C1NC(=O)[CH]2C[CH](CC[CH]12)c3ccccc
    3    		 (3~{a}~{R},5~{S},7~{a}~{S})-5-phenyl-3~{a},4,5,6,7,7~{a}-hexahydroisoindole-1,3-dione
    18162
    A8I
    ZINC000000409186    		 1 C14 H10 O3 InChI=1S/C14H10O3/c15-13(
    10-5-2-1-3-6-10)11-7-4-8-
    12(9-11)14(16)17/h1-9H,(H
    ,16,17);
    AXJXRLHTQQONQR-UHFFFAOYSA-N    		 c1ccc(cc1)C(=O)c2cccc(c2)C(=O)O; OC(=O)c
    1cccc(c1)C(=O)c2ccccc2    		 3-benzoylbenzoic acid;
    3-(phenylcarbonyl)benzoic acid;
    benzophenone-3-carboxylic acid;
    3-carboxybenzophenone
    18163
    A8J
    ZINC000066325812    		 1 C13 H16 O3 InChI=1S/C13H16O3/c1-9(14
    )10-6-5-7-11(8-10)12(15)1
    6-13(2,3)4/h5-8H,1-4H3;
    YESSMNWGVXXGJB-UHFFFAOYSA-N    		 CC(=O)c1cccc(c1)C(=O)OC(C)(C)C tert-butyl 3-ethanoylbenzoate;
    317829-73-5
    18164
    A8K
    CHEMBL3183502
    ZINC000000136154    		 4 C12 H10 O2 S InChI=1S/C12H10O2S/c13-9-
    1-5-11(6-2-9)15-12-7-3-10
    (14)4-8-12/h1-8,13-14H;
    VWGKEVWFBOUAND-UHFFFAOYSA-N    		 Oc1ccc(Sc2ccc(O)cc2)cc1; c1cc(ccc1O)Sc2c
    cc(cc2)O    		 4-(4-hydroxyphenyl)sulfanylphenol
    18165
    A8L
    ZINC000026858666    		 2 C19 H23 Cl N2 O2 InChI=1S/C19H23ClN2O2/c1-
    13-11-18(19(24)12-21-9-7-
    17(23)8-10-21)14(2)22(13)
    16-5-3-15(20)4-6-16/h3-6,
    11,17,23H,7-10,12H2,1-2H3;
    ORYIJHQLVLSPRM-UHFFFAOYSA-N    		 c1c(ccc(c1)n3c(C)cc(C(=O)CN2CCC(CC2)O)c3
    C)Cl; Cc1cc(c(n1c2ccc(cc2)Cl)C)C(=O)CN3C
    CC(CC3)O; Cc1cc(c(C)n1c2ccc(Cl)cc2)C(=O)
    CN3CCC(O)CC3    		 1-[1-(4-chlorophenyl)-2,5-dimethyl-1H-pyrrol-3-yl]-2-(4-hydroxypiperidin-1-yl)ethan-1-one
    18166
    A8M
    CHEMBL1187706
    ZINC000040913762    		 2 C15 H25 N7 O3 InChI=1S/C15H25N7O3/c1-8-
    20-10-13(17)18-7-19-14(10
    )22(8)15-12(24)11(23)9(25
    -15)6-21(2)5-3-4-16/h7,9,
    11-12,15,23-24H,3-6,16H2,
    1-2H3,(H2,17,18,19)/t9-,1
    1-,12-,15-/m1/s1;
    PCQBSZQRAFEGGW-SDBHATRESA-N    		 Cc1nc2c(ncnc2n1C3C(C(C(O3)CN(C)CCCN)O)O)
    N; Cc1nc2c(ncnc2n1[C@H]3[C@@H]([C@@H]([C
    @H](O3)C[N@@](C)CCCN)O)O)N; CN(CCCN)C[C@
    H]1O[C@H]([C@H](O)[C@@H]1O)n2c(C)nc3c(N)
    ncnc23; n2c1c(ncnc1n(c2C)C3OC(C(O)C3O)CN
    (CCCN)C)N; CN(CCCN)C[CH]1O[CH]([CH](O)[C
    H]1O)n2c(C)nc3c(N)ncnc23    		 5'-[(3-aminopropyl)(methyl)amino]-5'-deoxy-8-methyladenosine
    18167
    A8N
    DB04617    		 1 C21 H33 N3 InChI=1S/C21H31N3/c22-15-
    9-3-1-2-4-10-16-23-21-17-
    11-5-7-13-19(17)24-20-14-
    8-6-12-18(20)21/h5,7,11,1
    3H,1-4,6,8-10,12,14-16,22
    H2,(H,23,24)/p+2;
    LFBAUYQQFKFFCF-UHFFFAOYSA-P    		 c2c1c(c3c([nH+]c1ccc2)CCCC3)NCCCCCCCC[NH
    3+]; c1ccc2c(c1)c(c3c([nH+]2)CCCC3)NCCCC
    CCCC[NH3+]; [NH3+]CCCCCCCCNc1c2CCCCc2[nH
    +]c3ccccc13    		 N-9-(1',2',3',4'-TETRAHYDROACRIDINYL)-1,8-DIAMINOOCTANE;
    (9S)-9-[(8-AMMONIOOCTYL)AMINO]-1,2,3,4,9,10-HEXAHYDROACRIDINIUM
    18168
    A8O
    CHEMBL5276142    		 2 C20 H23 N3 O2 InChI=1S/C20H23N3O2/c1-14
    -11-19(20(25)13-22-9-7-18
    (24)8-10-22)15(2)23(14)17
    -5-3-16(12-21)4-6-17/h3-6
    ,11,18,24H,7-10,13H2,1-2H
    3;
    WFOUOZGIXDMUJU-UHFFFAOYSA-N    		 C(N1CCC(CC1)O)C(c2cc(C)n(c2C)c3ccc(C#N)c
    c3)=O; Cc1cc(c(n1c2ccc(cc2)C#N)C)C(=O)CN
    3CCC(CC3)O; Cc1cc(c(C)n1c2ccc(cc2)C#N)C(
    =O)CN3CCC(O)CC3    		 4-{3-[(4-hydroxypiperidin-1-yl)acetyl]-2,5-dimethyl-1H-pyrrol-1-yl}benzonitrile
    18169
    A8P    		 1 C23 H42 N7 O12 P2 InChI=1S/C23H41N7O12P2/c1
    -2-3-4-5-6-7-8-25-23-29-1
    6-20(24)27-12-28-21(16)30
    (23)22-19(34)18(33)15(41-
    22)11-40-44(37,38)42-43(3
    5,36)39-10-13-17(32)14(31
    )9-26-13/h12-15,17-19,22,
    26,31-34H,2-11H2,1H3,(H,2
    5,29)(H,35,36)(H,37,38)(H
    2,24,27,28)/p+1/t13-,14+,
    15-,17-,18-,19-,22-/m1/s1;
    HQJQCBXMIIQUTE-WBZRXDBSSA-O    		 CCCCCCCCNc1nc2c(N)ncnc2n1[C@@H]3O[C@H](C
    O[P](O)(=O)O[P](O)(=O)OC[C@H]4[NH2+]C[C@
    H](O)[C@@H]4O)[C@@H](O)[C@H]3O; CCCCCCCC
    Nc1nc2c(ncnc2n1[C@H]3[C@@H]([C@@H]([C@H]
    (O3)COP(=O)(O)OP(=O)(O)OC[C@@H]4[C@H]([C
    @H](C[NH2+]4)O)O)O)O)N; O=P(OCC1[NH2+]CC
    (O)C1O)(O)OP(=O)(O)OCC4OC(n3c(nc2c(ncnc2
    3)N)NCCCCCCCC)C(O)C4O; CCCCCCCCNc1nc2c(n
    cnc2n1C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OCC4
    C(C(C[NH2+]4)O)O)O)O)N; CCCCCCCCNc1nc2c(
    N)ncnc2n1[CH]3O[CH](CO[P](O)(=O)O[P](O)(
    =O)OC[CH]4[NH2+]C[CH](O)[CH]4O)[CH](O)[C
    H]3O    		 8-n-octylamino-adenosine diphosphate hydroxypyrrolidinediol
    18170
    A8Q    		 6 C16 H19 Cl N InChI=1S/C16H18ClN/c1-11(
    2)13-5-3-4-6-14(13)15-8-7
    -12(10-18)9-16(15)17/h3-9
    ,11H,10,18H2,1-2H3/p+1;
    XAFZSQVXSGXDQY-UHFFFAOYSA-O    		 CC(C)c1ccccc1c2ccc(cc2Cl)C[NH3+]; CC(C)c
    1ccccc1c2ccc(C[NH3+])cc2Cl    		 [3-chloranyl-4-(2-propan-2-ylphenyl)phenyl]methylazanium
    18171
    A8R
    CHEMBL3678128
    ZINC000205989875    		 6 C33 H37 Cl N2 O4 InChI=1S/C33H37ClN2O4/c1-
    19-21(3)36(18-23-8-14-28(
    34)30(16-23)40-22(4)32(38
    )39)29-15-11-25(17-27(19)
    29)31(37)35-20(2)24-9-12-
    26(13-10-24)33(5,6)7/h8-1
    7,20,22H,18H2,1-7H3,(H,35
    ,37)(H,38,39)/t20-,22-/m0
    /s1;
    NPMSSJHJPGMEJW-UNMCSNQZSA-N    		 C[CH](NC(=O)c1ccc2n(Cc3ccc(Cl)c(O[CH](C)
    C(O)=O)c3)c(C)c(C)c2c1)c4ccc(cc4)C(C)(C)
    C; C[C@H](NC(=O)c1ccc2n(Cc3ccc(Cl)c(O[C@
    @H](C)C(O)=O)c3)c(C)c(C)c2c1)c4ccc(cc4)C
    (C)(C)C; CC(C)(C)c1ccc(cc1)C(C)NC(=O)c1c
    c2c(cc1)n(Cc1ccc(Cl)c(OC(C)C(=O)O)c1)c(C
    )c2C; Cc1c(n(c2c1cc(cc2)C(=O)NC(C)c3ccc(
    cc3)C(C)(C)C)Cc4ccc(c(c4)OC(C)C(=O)O)Cl)
    C; Cc1c(n(c2c1cc(cc2)C(=O)N[C@@H](C)c3cc
    c(cc3)C(C)(C)C)Cc4ccc(c(c4)O[C@@H](C)C(=
    O)O)Cl)C    		 (2S)-2-{5-[(5-{[(1S)-1-(4-tert-butylphenyl)ethyl]carbamoyl}-2,3-dimethyl-1H-indol-1-yl)methyl]-2-chlorophenoxy}propanoic acid
    18172
    A8S
    CHEMBL288040
    DB16829
    ZINC000004492870    		 51 C15 H20 O4 InChI=1S/C15H20O4/c1-10(7
    -13(17)18)5-6-15(19)11(2)
    8-12(16)9-14(15,3)4/h5-8,
    19H,9H2,1-4H3,(H,17,18)/b
    6-5+,10-7-/t15-/m1/s1;
    JLIDBLDQVAYHNE-YKALOCIXSA-N    		 O=C(O)\C=C(/C=C/C1(O)C(=CC(=O)CC1(C)C)C)
    C; CC1=CC(=O)CC(C1(C=CC(=CC(=O)O)C)O)(C)
    C; CC(/C=C/[C@@]1(O)C(=CC(=O)CC1(C)C)C)=
    C/C(O)=O; CC(C=C[C]1(O)C(=CC(=O)CC1(C)C)
    C)=CC(O)=O; CC1=CC(=O)CC([C@]1(/C=C/C(=C
    C(=O)O)C)O)(C)C    		 (2Z,4E)-5-[(1S)-1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoic acid;
    (+)-abscisic acid;
    (2Z,4E)-5-[(1S)-1-hydroxy-2,6,6-trimethyl-4-oxo-2-cyclohexen-1-yl]-3-methyl-2,4-pentadienoic acid
    18173
    A8T
    CHEMBL485870
    ZINC000043197966    		 1 C27 H29 N5 O InChI=1S/C27H29N5O/c1-27(
    2,33)21-12-13-25(28-19-21
    )31-14-16-32(17-15-31)26-
    23-11-7-6-10-22(23)24(29-
    30-26)18-20-8-4-3-5-9-20/
    h3-13,19,33H,14-18H2,1-2H
    3;
    KSWYJUIFHPSZOL-UHFFFAOYSA-N    		 CC(C)(O)c1ccc(nc1)N2CCN(CC2)c3nnc(Cc4ccc
    cc4)c5ccccc35; CC(C)(c1ccc(nc1)N2CCN(CC2
    )c3c4ccccc4c(nn3)Cc5ccccc5)O; n1cc(ccc1N
    5CCN(c3nnc(c2c3cccc2)Cc4ccccc4)CC5)C(O)(
    C)C    		 2-{6-[4-(4-benzylphthalazin-1-yl)piperazin-1-yl]pyridin-3-yl}propan-2-ol
    18174
    A8U    		 1 C28 H32 N4 O3 InChI=1S/C28H32N4O3/c1-3-
    16-35-27(34)32-15-14-31(1
    8-19(32)2)26(33)22-5-4-21
    -8-11-24(30-25(21)17-22)2
    0-6-9-23(10-7-20)28(29)12
    -13-28/h4-11,17,19H,3,12-
    16,18,29H2,1-2H3/t19-/m1/
    s1;
    LQPPQWZUQVJLGH-LJQANCHMSA-N    		 CCCOC(=O)N1CCN(C[CH]1C)C(=O)c2ccc3ccc(nc
    3c2)c4ccc(cc4)C5(N)CC5; CCCOC(=O)N1CCN(C
    C1C)C(=O)c2ccc3ccc(nc3c2)c4ccc(cc4)C5(CC
    5)N; CCCOC(=O)N1CCN(C[C@H]1C)C(=O)c2ccc3
    ccc(nc3c2)c4ccc(cc4)C5(N)CC5; CCCOC(=O)N
    1CCN(C[C@H]1C)C(=O)c2ccc3ccc(nc3c2)c4ccc
    (cc4)C5(CC5)N    		 propyl (2~{R})-4-[2-[4-(1-azanylcyclopropyl)phenyl]quinolin-7-yl]carbonyl-2-methyl-piperazine-1-carboxylate
    18175
    A8V
    ZINC000230507470    		 2 C16 H24 O3 InChI=1S/C16H24O3/c17-10-
    9-16(18)14-7-4-8-15(11-14
    )19-12-13-5-2-1-3-6-13/h4
    ,7-8,11,13,16-18H,1-3,5-6
    ,9-10,12H2/t16-/m0/s1;
    JEPZJYPEDPLQFU-INIZCTEOSA-N    		 OC(CCO)c2cc(OCC1CCCCC1)ccc2; c1cc(cc(c1)
    OCC2CCCCC2)[C@H](CCO)O; OCC[CH](O)c1cccc
    (OCC2CCCCC2)c1; c1cc(cc(c1)OCC2CCCCC2)C(
    CCO)O; OCC[C@H](O)c1cccc(OCC2CCCCC2)c1    		 (1S)-1-[3-(cyclohexylmethoxy)phenyl]propane-1,3-diol
    18176
    A8W
    CHEMBL1179605
    ZINC000005167145    		 23 C21 H32 O5 S InChI=1S/C21H32O5S/c1-13(
    22)17-6-7-18-16-5-4-14-12
    -15(26-27(23,24)25)8-10-2
    0(14,2)19(16)9-11-21(17,1
    8)3/h4,15-19H,5-12H2,1-3H
    3,(H,23,24,25)/t15-,16-,1
    7+,18-,19-,20-,21+/m0/s1;
    DIJBBUIOWGGQOP-QGVNFLHTSA-N    		 CC(=O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H
    ]2CC=C4[C@@]3(CC[C@@H](C4)OS(=O)(=O)O)C)
    C; CC(=O)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)O
    S(=O)(=O)O)C)C; CC(=O)[CH]1CC[CH]2[CH]3C
    C=C4C[CH](CC[C]4(C)[CH]3CC[C]12C)O[S](O)
    (=O)=O; CC(=O)[C@H]1CC[C@H]2[C@@H]3CC=C4
    C[C@H](CC[C@]4(C)[C@H]3CC[C@]12C)O[S](O)
    (=O)=O    		 Pregnenolone sulfate;
    pregn-5-en-3beta-ol-20-one-3beta-sulfate
    18177
    A8X
    CHEMBL361812
    DB13036
    ZINC000003798772    		 1 C21 H21 F N2 O4 S InChI=1S/C21H21FN2O4S/c22
    -14-5-8-16(9-6-14)29(27,2
    8)23-15-7-10-20-18(13-15)
    17-3-1-2-4-19(17)24(20)12
    -11-21(25)26/h1-6,8-9,15,
    23H,7,10-13H2,(H,25,26)/t
    15-/m1/s1;
    LDXDSHIEDAPSSA-OAHLLOKOSA-N    		 OC(=O)CCn1c2CC[CH](Cc2c3ccccc13)N[S](=O)
    (=O)c4ccc(F)cc4; OC(=O)CCn1c2CC[C@H](Cc2
    c3ccccc13)N[S](=O)(=O)c4ccc(F)cc4; c1ccc
    2c(c1)c3c(n2CCC(=O)O)CCC(C3)NS(=O)(=O)c4
    ccc(cc4)F; c1ccc2c(c1)c3c(n2CCC(=O)O)CC[
    C@H](C3)NS(=O)(=O)c4ccc(cc4)F    		 3-[(3R)-3-[(4-fluorophenyl)sulfonylamino]-1,2,3,4-tetrahydrocarbazol-9-yl]propanoic acid;
    Ramatroban
    18178
    A8Z
    CHEMBL1256760
    ZINC000004654893    		 25 C21 H34 O3 InChI=1S/C21H34O3/c1-20-9
    -7-14(23)11-13(20)3-4-15-
    16-5-6-18(19(24)12-22)21(
    16,2)10-8-17(15)20/h13-18
    ,22-23H,3-12H2,1-2H3/t13-
    ,14+,15-,16-,17-,18+,20-,
    21-/m0/s1;
    CYKYBWRSLLXBOW-GDYGHMJCSA-N    		 C[C]12CC[CH](O)C[CH]1CC[CH]3[CH]4CC[CH](
    C(=O)CO)[C]4(C)CC[CH]23; C[C@]12CC[C@@H]
    (O)C[C@@H]1CC[C@H]3[C@@H]4CC[C@H](C(=O)C
    O)[C@@]4(C)CC[C@H]23; C[C@]12CC[C@H](C[C
    @@H]1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CC[C@
    @H]4C(=O)CO)C)O; CC12CCC(CC1CCC3C2CCC4(C
    3CCC4C(=O)CO)C)O    		 Tetrahydrodeoxycorticosterone
    18179
    A90
    CHEMBL71685
    DB21162
    ZINC000000608296    		 1 C16 H16 Cl N O4 S InChI=1S/C16H16ClNO4S/c17
    -14-5-7-15(8-6-14)23(21,2
    2)18-10-9-12-1-3-13(4-2-1
    2)11-16(19)20/h1-8,18H,9-
    11H2,(H,19,20);
    IULOBWFWYDMECP-UHFFFAOYSA-N    		 c1cc(ccc1CCNS(=O)(=O)c2ccc(cc2)Cl)CC(=O)
    O; OC(=O)Cc1ccc(CCN[S](=O)(=O)c2ccc(Cl)c
    c2)cc1    		 2-[4-[2-[(4-chlorophenyl)sulfonylamino]ethyl]phenyl]ethanoic acid;
    Daltroban
    18180
    A91
    DB07324
    ZINC000016052437    		 1 C17 H15 N5 O2 InChI=1S/C17H15N5O2/c1-12
    -10-15(21-16(18)20-12)7-6
    -13-4-2-3-5-14(13)11-19-2
    2-8-9-24-17(22)23/h2-5,8-
    10,19H,11H2,1H3,(H2,18,20
    ,21);
    ZUJWSOPIDUWELP-UHFFFAOYSA-N    		 Cc1cc(nc(N)n1)C#Cc2ccccc2CNN3C=COC3=O; C
    c1cc(nc(n1)N)C#Cc2ccccc2CNN3C=COC3=O; O=
    C3OC=CN3NCc2ccccc2C#Cc1nc(nc(c1)C)N    		 3-({2-[(2-AMINO-6-METHYLPYRIMIDIN-4-YL)ETHYNYL]BENZYL}AMINO)-1,3-OXAZOL-2(3H)-ONE
    18181
    A92
    CHEMBL1089125
    ZINC000049066661    		 1 C19 H19 F N4 O InChI=1S/C19H19FN4O/c20-1
    4-10-11(15-5-1-2-9-22-15)
    7-8-12(14)19-23-16-6-3-4-
    13(18(21)25)17(16)24-19/h
    3-4,6-8,10,15,22H,1-2,5,9
    H2,(H2,21,25)(H,23,24)/t1
    5-/m0/s1;
    LGVIXHMVSRYWJL-HNNXBMFYSA-N    		 c1cc(c2c(c1)nc([nH]2)c3ccc(cc3F)C4CCCCN4
    )C(=O)N; NC(=O)c1cccc2nc([nH]c12)c3ccc(c
    c3F)[CH]4CCCCN4; NC(=O)c1cccc2nc([nH]c12
    )c3ccc(cc3F)[C@@H]4CCCCN4; c1cc(c2c(c1)n
    c([nH]2)c3ccc(cc3F)[C@@H]4CCCCN4)C(=O)N    		 2-{2-fluoro-4-[(2S)-piperidin-2-yl]phenyl}-1H-benzimidazole-7-carboxamide
    18182
    A93
    CHEMBL1213031
    ZINC000058564064    		 2 C23 H19 F O3 InChI=1S/C23H19FO3/c1-15-
    12-18(13-16(2)22(15)25)7-
    6-17-4-3-5-19(14-17)23(26
    )27-21-10-8-20(24)9-11-21
    /h3-14,25H,1-2H3/b7-6+;
    YDSMVVNYVJZDET-VOTSOKGWSA-N    		 Cc1cc(/C=C/c2cccc(c2)C(=O)Oc3ccc(F)cc3)c
    c(C)c1O; Cc1cc(cc(c1O)C)\C=C\c2cccc(c2)C
    (=O)Oc3ccc(cc3)F; Cc1cc(cc(c1O)C)C=Cc2cc
    cc(c2)C(=O)Oc3ccc(cc3)F; Cc1cc(C=Cc2cccc
    (c2)C(=O)Oc3ccc(F)cc3)cc(C)c1O; Fc3ccc(O
    C(=O)c1cccc(c1)\C=C\c2cc(c(O)c(c2)C)C)cc
    3    		 4-fluorophenyl 3-[(E)-2-(4-hydroxy-3,5-dimethylphenyl)ethenyl]benzoate;
    (E)-4-fluorophenyl 3-(4-hydroxy-3,5-dimethylstyryl)benzoate
    18183
    A94
    DB07325
    ZINC000036966118    		 2 C17 H19 N5 O4 S InChI=1S/C17H19N5O4S/c1-1
    1-7-14(22-17(18)21-11)10-
    20-27(24,25)15-4-2-3-13(8
    -15)19-9-12-5-6-26-16(12)
    23/h2-4,7-9,19-20H,5-6,10
    H2,1H3,(H2,18,21,22)/b12-
    9+;
    VCOKUBHAJVTVNG-FMIVXFBMSA-N    		 Cc1cc(nc(n1)N)CNS(=O)(=O)c2cccc(c2)N\C=C
    \3/CCOC3=O; Cc1cc(nc(n1)N)CNS(=O)(=O)c2c
    ccc(c2)NC=C3CCOC3=O; Cc1cc(CN[S](=O)(=O)
    c2cccc(NC=C3CCOC3=O)c2)nc(N)n1; O=S(=O)(
    NCc1nc(nc(c1)C)N)c3cc(N\C=C2\C(=O)OCC2)c
    cc3; Cc1cc(CN[S](=O)(=O)c2cccc(N\C=C3/CC
    OC3=O)c2)nc(N)n1    		 N-[(2-AMINO-6-METHYLPYRIMIDIN-4-YL)METHYL]-3-{[(E)-(2-OXODIHYDROFURAN-3(2H)-YLIDENE)METHYL]AMINO}BENZENESULFONAMIDE
    18184
    A95
    CHEMBL3753077
    ZINC000009458454    		 1 C25 H26 N2 O5 InChI=1S/C25H26N2O5/c1-30
    -21-10-6-19(7-11-21)25(12
    -15-31-16-13-25)17-26-23(
    28)18-4-8-20(9-5-18)27-24
    (29)22-3-2-14-32-22/h2-11
    ,14H,12-13,15-17H2,1H3,(H
    ,26,28)(H,27,29);
    ZJZWZIXSGNFWQQ-UHFFFAOYSA-N    		 COc1ccc(cc1)C2(CCOCC2)CNC(=O)c3ccc(cc3)N
    C(=O)c4ccco4; COc1ccc(cc1)C2(CCOCC2)CNC(
    =O)c3ccc(NC(=O)c4occc4)cc3    		 N-(4-(((4-(4-methoxyphenyl)oxan-4- yl)methyl)carbamoyl)phenyl)furan-2-carboxamide;
    JW55 Inhibitor
    18185
    A96
    CHEMBL491429
    DB07326
    ZINC000020149010    		 2 C19 H11 Cl F3 N5 O2 InChI=1S/C19H11ClF3N5O2/c
    20-14-5-4-13-16(15(14)18(
    29)27-12-7-24-9-25-8-12)3
    0-28-17(13)26-11-3-1-2-10
    (6-11)19(21,22)23/h1-9H,(
    H,26,28)(H,27,29);
    FEGRQUWSKADGSP-UHFFFAOYSA-N    		 c1cc(cc(c1)Nc2c3ccc(c(c3on2)C(=O)Nc4cncn
    c4)Cl)C(F)(F)F; FC(F)(F)c1cc(ccc1)Nc3noc
    2c(c(Cl)ccc23)C(=O)Nc4cncnc4; FC(F)(F)c1
    cccc(Nc2noc3c2ccc(Cl)c3C(=O)Nc4cncnc4)c1    		 6-chloro-N-pyrimidin-5-yl-3-{[3-(trifluoromethyl)phenyl]amino}-1,2-benzisoxazole-7-carboxamide
    18186
    A97
    CHEMBL2204995
    ZINC000095564006    		 1 C31 H39 N7 O2 InChI=1S/C31H39N7O2/c1-6-
    7-23-14-21(4)35-31(40)26(
    23)18-33-30(39)25-15-24(1
    6-28-27(25)19-34-38(28)20
    (2)3)22-8-9-32-29(17-22)3
    7-12-10-36(5)11-13-37/h8-
    9,14-17,19-20H,6-7,10-13,
    18H2,1-5H3,(H,33,39)(H,35
    ,40);
    ULNXAWLQFZMIHX-UHFFFAOYSA-N    		 CCCC1=C(CNC(=O)c2cc(cc3n(ncc23)C(C)C)c4c
    cnc(c4)N5CCN(C)CC5)C(=O)NC(=C1)C; CCCC1=
    C(C(=O)NC(=C1)C)CNC(=O)c2cc(cc3c2cnn3C(C
    )C)c4ccnc(c4)N5CCN(CC5)C; c4(c2ccnc(N1CC
    N(CC1)C)c2)cc(C(NCC3=C(CCC)C=C(NC3=O)C)=
    O)c5c(c4)n(C(C)C)nc5    		 N-[(6-methyl-2-oxo-4-propyl-1,2-dihydropyridin-3-yl)methyl]-6-[2-(4-methylpiperazin-1-yl)pyridin-4-yl]-1-(propan-2-yl)-1H-indazole-4-carboxamide
    18187
    A98
    ZINC000000995905    		 1 C6 H9 N3 O2 S2 InChI=1S/C6H9N3O2S2/c1-3-
    12-6-9-8-4(13-6)7-5(10)11
    -2/h3H2,1-2H3,(H,7,8,10);
    SSCYIPXZAWJONZ-UHFFFAOYSA-N    		 CCSc1sc(NC(=O)OC)nn1; CCSc1nnc(s1)NC(=O)
    OC    		 methyl ~{N}-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)carbamate
    18188
    A99
    ZINC000098208638    		 3 C18 H23 N6 O15 P3 InChI=1S/C18H23N6O15P3/c1
    -9(10-4-2-3-5-11(10)24(27
    )28)37-41(31,32)39-42(33,
    34)38-40(29,30)35-6-12-14
    (25)15(26)18(36-12)23-8-2
    2-13-16(19)20-7-21-17(13)
    23/h2-5,7-9,12,14-15,18,2
    5-26H,6H2,1H3,(H,29,30)(H
    ,31,32)(H,33,34)(H2,19,20
    ,21)/t9-,12+,14+,15+,18+/
    m0/s1;
    UOLVQBSMMHANLG-YBGGAFRISA-N    		 C[C@@H](c1ccccc1[N+](=O)[O-])OP(=O)(O)OP
    (=O)(O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@
    @H](O2)n3cnc4c3ncnc4N)O)O; C[C@H](O[P](O
    )(=O)O[P](O)(=O)O[P](O)(=O)OC[C@H]1O[C@H
    ]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23)c4cc
    ccc4[N+]([O-])=O; [O-][N+](=O)c1ccccc1C(
    OP(=O)(O)OP(=O)(O)OP(=O)(O)OCC4OC(n3cnc2
    c(ncnc23)N)C(O)C4O)C; CC(c1ccccc1[N+](=O
    )[O-])OP(=O)(O)OP(=O)(O)OP(=O)(O)OCC2C(C
    (C(O2)n3cnc4c3ncnc4N)O)O; C[CH](O[P](O)(
    =O)O[P](O)(=O)O[P](O)(=O)OC[CH]1O[CH]([C
    H](O)[CH]1O)n2cnc3c(N)ncnc23)c4ccccc4[N+
    ]([O-])=O    		 5'-O-[(S)-hydroxy{[(R)-hydroxy({(S)-hydroxy[(1S)-1-(2-nitrophenyl)ethoxy]phosphoryl}oxy)phosphoryl]oxy}phosphoryl]adenosine
    18189
    A9B
    CHEMBL4127864
    ZINC000000091379    		 2 C11 H9 Cl N2 O2 InChI=1S/C11H9ClN2O2/c12-
    8-3-1-7(2-4-8)9-5-6-10(16
    -9)11(15)14-13/h1-6H,13H2
    ,(H,14,15);
    CSIJNNYNKHESOD-UHFFFAOYSA-N    		 c1cc(ccc1c2ccc(o2)C(=O)NN)Cl; NNC(=O)c1o
    c(cc1)c2ccc(Cl)cc2    		 5-(4-chlorophenyl)furan-2-carbohydrazide
    18190
    A9C    		 2 C34 H45 N5 O3 InChI=1S/C34H45N5O3/c1-34
    (2,3)20-29(21-35)33(41)37
    -30-9-6-10-31(30)42-24-27
    -8-5-7-26(19-27)22-36-32(
    40)28-13-11-25(12-14-28)2
    3-39-17-15-38(4)16-18-39/
    h5,7-8,11-14,19-20,30-31H
    ,6,9-10,15-18,22-24H2,1-4
    H3,(H,36,40)(H,37,41)/t30
    -,31+/m1/s1;
    BUZJOXNDWIIWSG-JSOSNVBQSA-N    		 CC(C)(C)/C=C(\C#N)/C(=O)N[C@@H]1CCC[C@@H
    ]1OCc2cccc(c2)CNC(=O)c3ccc(cc3)CN4CCN(CC
    4)C; C1CN(C)CCN1Cc2ccc(cc2)C(=O)NCc3cc(c
    cc3)COC4CCCC4NC(=O)\C(=C\C(C)(C)C)C#N; C
    C(C)(C)C=C(C#N)C(=O)NC1CCCC1OCc2cccc(c2)
    CNC(=O)c3ccc(cc3)CN4CCN(CC4)C; CN1CCN(CC
    1)Cc2ccc(cc2)C(=O)NCc3cccc(CO[CH]4CCC[CH
    ]4NC(=O)C(=CC(C)(C)C)C#N)c3; CN1CCN(CC1)
    Cc2ccc(cc2)C(=O)NCc3cccc(CO[C@H]4CCC[C@H
    ]4NC(=O)\C(=C\C(C)(C)C)C#N)c3    		 N-{[3-({[(1S,2R)-2-{[(2E)-2-cyano-4,4-dimethylpent-2-enoyl]amino}cyclopentyl]oxy}methyl)phenyl]methyl}-4-[(4-methylpiperazin-1-yl)methyl]benzamide
    18191
    A9D    		 0 C14 H21 N3 O7 InChI=1S/C14H21N3O7/c15-8
    (12(19)20)7-24-13(21)10-4
    -2-5-16(10)11(18)9-3-1-6-
    17(9)14(22)23/h8-10H,1-7,
    15H2,(H,19,20)(H,22,23)/t
    8-,9-,10-/m0/s1;
    XVGHKAKDPMMTJO-GUBZILKMSA-N    		 O=C(N1C(C(=O)OCC(C(=O)O)N)CCC1)C2N(C(=O)
    O)CCC2; C1C[C@H](N(C1)C(=O)[C@@H]2CCCN2C
    (=O)O)C(=O)OC[C@@H](C(=O)O)N; N[C@@H](CO
    C(=O)[C@@H]1CCCN1C(=O)[C@@H]2CCCN2C(O)=O
    )C(O)=O; C1CC(N(C1)C(=O)C2CCCN2C(=O)O)C(
    =O)OCC(C(=O)O)N; N[CH](COC(=O)[CH]1CCCN1
    C(=O)[CH]2CCCN2C(O)=O)C(O)=O    		 (2S)-2-amino-2-carboxyethyl 1-carboxy-L-prolyl-L-prolinate
    18192
    A9E
    ZINC000000486827    		 3 C15 H21 N O2 InChI=1S/C15H21NO2/c1-2-1
    3-6-8-14(9-7-13)18-12-15(
    17)16-10-4-3-5-11-16/h6-9
    H,2-5,10-12H2,1H3;
    NWXWQKFUSIRDFR-UHFFFAOYSA-N    		 CCc1ccc(cc1)OCC(=O)N2CCCCC2; CCc1ccc(OCC
    (=O)N2CCCCC2)cc1    		 2-(4-ethylphenoxy)-1-piperidin-1-yl-ethanone
    18193
    A9F    		 1 C34 H45 N5 O3 InChI=1S/C34H45N5O3/c1-34
    (2,3)20-29(21-35)33(41)37
    -30-9-6-10-31(30)42-24-27
    -8-5-7-26(19-27)22-36-32(
    40)28-13-11-25(12-14-28)2
    3-39-17-15-38(4)16-18-39/
    h5,7-8,11-14,19-20,30-31H
    ,6,9-10,15-18,22-24H2,1-4
    H3,(H,36,40)(H,37,41)/t30
    -,31+/m0/s1;
    BUZJOXNDWIIWSG-IOWSJCHKSA-N    		 CC(C)(C)/C=C(\C#N)/C(=O)N[C@H]1CCC[C@H]1
    OCc2cccc(c2)CNC(=O)c3ccc(cc3)CN4CCN(CC4)
    C; CN1CCN(CC1)Cc2ccc(cc2)C(=O)NCc3cccc(C
    O[C@@H]4CCC[C@@H]4NC(=O)\C(=C\C(C)(C)C)C
    #N)c3; CC(C)(C)C=C(C#N)C(=O)NC1CCCC1OCc2
    cccc(c2)CNC(=O)c3ccc(cc3)CN4CCN(CC4)C; C
    1CN(C)CCN1Cc2ccc(cc2)C(=O)NCc3cc(ccc3)CO
    C4C(CCC4)NC(=O)\C(=C\C(C)(C)C)C#N; CN1CC
    N(CC1)Cc2ccc(cc2)C(=O)NCc3cccc(CO[CH]4CC
    C[CH]4NC(=O)C(=CC(C)(C)C)C#N)c3    		 N-{[3-({[(1R,2S)-2-{[(2E)-2-cyano-4,4-dimethylpent-2-enoyl]amino}cyclopentyl]oxy}methyl)phenyl]methyl}-4-[(4-methylpiperazin-1-yl)methyl]benzamide
    18194
    A9G
    CHEMBL3287735
    ZINC000072318146    		 3 C31 H38 N6 O2 InChI=1S/C31H38N6O2/c1-6-
    22(5)37-18-20(3)29-25(30(
    38)34-17-26-19(2)13-21(4)
    35-31(26)39)14-24(15-27(2
    9)37)23-7-8-28(33-16-23)3
    6-11-9-32-10-12-36/h7-8,1
    3-16,18,22,32H,6,9-12,17H
    2,1-5H3,(H,34,38)(H,35,39
    )/t22-/m0/s1;
    FKSFKBQGSFSOSM-QFIPXVFZSA-N    		 CC[C@H](C)n1cc(c2c1cc(cc2C(=O)NCC3=C(C=C
    (NC3=O)C)C)c4ccc(nc4)N5CCNCC5)C; c3c(c1c
    nc(cc1)N2CCNCC2)cc5c(c3C(NCC=4C(=O)NC(C)
    =CC=4C)=O)c(cn5C(CC)C)C; CCC(C)n1cc(c2c1
    cc(cc2C(=O)NCC3=C(C=C(NC3=O)C)C)c4ccc(nc
    4)N5CCNCC5)C; CC[CH](C)n1cc(C)c2c1cc(cc2
    C(=O)NCC3=C(C)C=C(C)NC3=O)c4ccc(nc4)N5CC
    NCC5; CC[C@H](C)n1cc(C)c2c1cc(cc2C(=O)NC
    C3=C(C)C=C(C)NC3=O)c4ccc(nc4)N5CCNCC5    		 1-[(2S)-butan-2-yl]-N-[(4,6-dimethyl-2-oxo-1,2-dihydropyridin-3-yl)methyl]-3-methyl-6-[6-(piperazin-1-yl)pyridin-3-yl]-1H-indole-4-carboxamide
    18195
    A9H
    CHEMBL71893
    ZINC000002267806    		 1 C20 H30 O2 InChI=1S/C20H30O2/c1-13(2
    )14-6-8-16-15(12-14)7-9-1
    7-19(16,3)10-5-11-20(17,4
    )18(21)22/h7,12-13,16-17H
    ,5-6,8-11H2,1-4H3,(H,21,2
    2)/t16-,17+,19+,20+/m0/s1;
    RSWGJHLUYNHPMX-ONCXSQPRSA-N    		 CC(C)C1=CC2=CC[C@@H]3[C@](C)(CCC[C@@]3(C
    )C(O)=O)[C@H]2CC1; CC(C)C1=CC2=CC[C@@H]3
    [C@@]([C@H]2CC1)(CCC[C@@]3(C)C(=O)O)C; C
    C(C)C1=CC2=CC[CH]3[C](C)(CCC[C]3(C)C(O)=
    O)[CH]2CC1; O=C(O)C1(CCCC2(C3C(=CCC12)C=
    C(CC3)C(C)C)C)C; CC(C)C1=CC2=CCC3C(C2CC1
    )(CCCC3(C)C(=O)O)C    		 Abietic acid
    18196
    A9I
    CHEMBL3545365
    DB17191
    ZINC000113198271    		 2 C26 H21 F3 N4 O4 InChI=1S/C26H21F3N4O4/c27
    -15-3-5-16(6-4-15)31-24(3
    5)26(8-9-26)25(36)32-20-1
    2-19(29)21(13-18(20)28)37
    -17-7-10-30-22(11-17)33-2
    3(34)14-1-2-14/h3-7,10-14
    H,1-2,8-9H2,(H,31,35)(H,3
    2,36)(H,30,33,34);
    GNNDEPIMDAZHRQ-UHFFFAOYSA-N    		 c1cc(ccc1NC(=O)C2(CC2)C(=O)Nc3cc(c(cc3F)
    Oc4ccnc(c4)NC(=O)C5CC5)F)F; Fc1ccc(NC(=O
    )C2(CC2)C(=O)Nc3cc(F)c(Oc4ccnc(NC(=O)C5C
    C5)c4)cc3F)cc1    		 Altiratinib;
    N-1'-[4-[2-(cyclopropylcarbonylamino)pyridin-4-yl]oxy-2,5-bis(fluoranyl)phenyl]-N-1-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide;
    1-N'-[4-[2-(cyclopropanecarbonylamino)pyridin-4-yl]oxy-2,5-difluorophenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide;
    N-[4-[[2-[(Cyclopropylcarbonyl)amino]-4-pyridinyl]oxy]-2,5-difluorophenyl]-N'-(4-fluorophenyl)-1,1-cyclopropanedicarboxamide
    18197
    A9J    		 19 F6 P InChI=1S/F6P/c1-7(2,3,4,5
    )6;
    WBPJDOUFWQVMRN-UHFFFAOYSA-N    		 FP(F)(F)(F)(F)F; F[P](F)(F)(F)(F)F Hexafluorophosphate anion
    18198
    A9K    		 2 C13 H12 Cl N O InChI=1S/C13H12ClNO/c14-1
    2-7-9(8-15)5-6-10(12)11-3
    -1-2-4-13(11)16/h1-7,16H,
    8,15H2;
    IUGTZBMBEJSWNV-UHFFFAOYSA-N    		 NCc1ccc(c(Cl)c1)c2ccccc2O; c1ccc(c(c1)c2
    ccc(cc2Cl)CN)O    		 2-[4-(aminomethyl)-2-chloranyl-phenyl]phenol
    18199
    A9L
    CHEMBL514800
    DB05676
    ZINC000030691736    		 2 C22 H24 N2 O7 S InChI=1S/C22H24N2O7S/c1-5
    -31-19-11-14(9-10-18(19)3
    0-3)17(12-32(4,28)29)24-2
    1(26)15-7-6-8-16(23-13(2)
    25)20(15)22(24)27/h6-11,1
    7H,5,12H2,1-4H3,(H,23,25)
    /t17-/m1/s1;
    IMOZEMNVLZVGJZ-QGZVFWFLSA-N    		 CCOc1cc(ccc1OC)[C@@H](CS(=O)(=O)C)N2C(=O
    )c3cccc(c3C2=O)NC(=O)C; c1(cccc3c1C(N(C(
    CS(C)(=O)=O)c2cc(c(cc2)OC)OCC)C3=O)=O)NC
    (C)=O; CCOc1cc(ccc1OC)[CH](C[S](C)(=O)=O
    )N2C(=O)c3cccc(NC(C)=O)c3C2=O; CCOc1cc(c
    cc1OC)C(CS(=O)(=O)C)N2C(=O)c3cccc(c3C2=O
    )NC(=O)C; CCOc1cc(ccc1OC)[C@@H](C[S](C)(
    =O)=O)N2C(=O)c3cccc(NC(C)=O)c3C2=O    		 N-{2-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-(methylsulfonyl)ethyl]-1,3-dioxo-2,3-dihydro-1H-isoindol-4-yl}acetamide
    18200
    A9M
    CHEMBL4237704
    ZINC000064858699    		 5 C22 H45 N O2 InChI=1S/C22H45NO2/c1-2-3
    -4-5-6-7-8-9-10-11-12-13-
    14-15-16-17-18-19-22(25)2
    3-20-21-24/h24H,2-21H2,1H
    3,(H,23,25);
    AUJVQJHODMISJP-UHFFFAOYSA-N    		 CCCCCCCCCCCCCCCCCCCC(=O)NCCO; O=C(NCCO)C
    CCCCCCCCCCCCCCCCCC    		 N-(2-hydroxyethyl)icosanamide
    Reference:
  • Chengxin Zhang, Xi Zhang, Lydia 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).