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

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    [Click to hide 2D diagrams for ligand structures]
    # ID Count Chemical
    formula     		InChI;
    InChIKey     		SMILES Ligand
    Name
    1801
    1IH
    CHEMBL4848361    		 2 C10 H15 N6 O5 P InChI=1S/C10H15N6O5P/c11-
    8-7-9(14-4-13-8)16(5-15-7
    )2-1-12-6(10(17)18)3-22(1
    9,20)21/h4-6,12H,1-3H2,(H
    ,17,18)(H2,11,13,14)(H2,1
    9,20,21)/t6-/m1/s1;
    RZABPFHILMTNTM-ZCFIWIBFSA-N    		 Nc1ncnc2n(CCN[CH](C[P](O)(O)=O)C(O)=O)cn
    c12; c1nc(c2c(n1)n(cn2)CCNC(CP(=O)(O)O)C
    (=O)O)N; c1nc(c2c(n1)n(cn2)CCN[C@H](CP(=
    O)(O)O)C(=O)O)N; Nc1ncnc2n(CCN[C@H](C[P]
    (O)(O)=O)C(O)=O)cnc12    		 (S)-2-((2-(6-amino-9H-purin-9-yl)ethyl)amino)-3-phosphonopropanoic acid
    1802
    1II
    CHEMBL1423
    DB01100
    ZINC000004175630    		 7 C28 H29 F2 N3 O InChI=1S/C28H29F2N3O/c29-
    22-11-7-20(8-12-22)25(21-
    9-13-23(30)14-10-21)4-3-1
    7-32-18-15-24(16-19-32)33
    -27-6-2-1-5-26(27)31-28(3
    3)34/h1-2,5-14,24-25H,3-4
    ,15-19H2,(H,31,34);
    YVUQSNJEYSNKRX-UHFFFAOYSA-N    		 Fc1ccc(cc1)C(CCCN2CCC(CC2)N3C(=O)Nc4cccc
    c34)c5ccc(F)cc5; c1ccc2c(c1)NC(=O)N2C3CC
    N(CC3)CCCC(c4ccc(cc4)F)c5ccc(cc5)F    		 3-[1-[4,4-bis(4-fluorophenyl)butyl]piperidin-4-yl]-1~{H}-benzimidazol-2-one
    1803
    1IJ    		 3 C20 H17 F3 N4 O3 InChI=1S/C20H17F3N4O3/c21
    -20(22,23)30-16-6-2-4-14(
    10-16)18(28)25-8-7-13-3-1
    -5-15(9-13)29-17-11-26-19
    (24)27-12-17/h1-6,9-12H,7
    -8H2,(H,25,28)(H2,24,26,2
    7);
    JABJAPNNNDHTEK-UHFFFAOYSA-N    		 c1cc(cc(c1)Oc2cnc(nc2)N)CCNC(=O)c3cccc(c
    3)OC(F)(F)F; Nc1ncc(Oc2cccc(CCNC(=O)c3cc
    cc(OC(F)(F)F)c3)c2)cn1; Nc1ncc(Oc2cc(CCN
    C(=O)c3cccc(OC(F)(F)F)c3)ccc2)cn1    		 N-(2-{3-[(2-aminopyrimidin-5-yl)oxy]phenyl}ethyl)-3-(trifluoromethoxy)benzamide
    1804
    1IK
    CHEMBL4864571    		 1 C11 H17 N6 O5 P InChI=1S/C11H17N6O5P/c12-
    9-8-10(15-5-14-9)17(6-16-
    8)3-1-2-13-7(11(18)19)4-2
    3(20,21)22/h5-7,13H,1-4H2
    ,(H,18,19)(H2,12,14,15)(H
    2,20,21,22)/t7-/m1/s1;
    CFXXIYRDSBDIPF-SSDOTTSWSA-N    		 Nc1ncnc2n(CCCN[CH](C[P](O)(O)=O)C(O)=O)c
    nc12; Nc1ncnc2n(CCCN[C@H](C[P](O)(O)=O)C
    (O)=O)cnc12; c1nc(c2c(n1)n(cn2)CCCNC(CP(
    =O)(O)O)C(=O)O)N; c1nc(c2c(n1)n(cn2)CCCN
    [C@H](CP(=O)(O)O)C(=O)O)N    		 (S)-2-((3-(6-amino-9H-purin-9-yl)propyl)amino)-3-phosphonopropanoic acid
    1805
    1IM    		 2 C22 H15 F3 N2 O InChI=1S/C22H15F3N2O/c23-
    22(24,25)19-7-2-8-20(14-1
    9)27-21(28)13-18-5-1-4-16
    (12-18)9-10-17-6-3-11-26-
    15-17/h1-8,11-12,14-15H,1
    3H2,(H,27,28);
    NGGVWQHQHPAORG-UHFFFAOYSA-N    		 c1cc(cc(c1)C#Cc2cccnc2)CC(=O)Nc3cccc(c3)
    C(F)(F)F; FC(F)(F)c1cc(ccc1)NC(=O)Cc1ccc
    c(C#Cc2cccnc2)c1; FC(F)(F)c1cccc(NC(=O)C
    c2cccc(c2)C#Cc3cccnc3)c1    		 2-{3-[(pyridin-3-yl)ethynyl]phenyl}-N-[3-(trifluoromethyl)phenyl]acetamide
    1806
    1IN
    ZINC000024703513    		 4 C35 H51 N5 O5 InChI=1S/C35H51N5O5/c1-24
    -12-14-30(42)32(24)37-33(
    44)27(19-25-9-6-5-7-10-25
    )20-28(41)22-39-17-18-40(
    23-29(39)34(45)38-35(2,3)
    4)31(43)15-13-26-11-8-16-
    36-21-26/h5-11,16,21,24,2
    7-30,32,41-42H,12-15,17-2
    0,22-23H2,1-4H3,(H,37,44)
    (H,38,45)/t24-,27+,28-,29
    -,30+,32-/m0/s1;
    ITUWYDLENJLLBB-FJPQDTJVSA-N    		 C[C@H]1CC[C@H]([C@H]1NC(=O)[C@H](Cc2cccc
    c2)C[C@@H](C[N@@]3CCN(C[C@H]3C(=O)NC(C)(
    C)C)C(=O)CCc4cccnc4)O)O; C[CH]1CC[CH](O)
    [CH]1NC(=O)[CH](C[CH](O)CN2CCN(C[CH]2C(=
    O)NC(C)(C)C)C(=O)CCc3cccnc3)Cc4ccccc4; C
    C1CCC(C1NC(=O)C(Cc2ccccc2)CC(CN3CCN(CC3C
    (=O)NC(C)(C)C)C(=O)CCc4cccnc4)O)O; C[C@H
    ]1CC[C@@H](O)[C@H]1NC(=O)[C@@H](C[C@H](O
    )CN2CCN(C[C@H]2C(=O)NC(C)(C)C)C(=O)CCc3c
    ccnc3)Cc4ccccc4; O=C(NC1C(C)CCC1O)C(Cc2c
    cccc2)CC(O)CN4C(C(=O)NC(C)(C)C)CN(C(=O)C
    Cc3cccnc3)CC4    		 1-[2-HYDROXY-4-(2-HYDROXY-5-METHYL-CYCLOPENTYLCARBAMOYL)5-PHENYL-PENTYL]-4-(3-PYRIDIN-3-YL-PROPIONYL)-PIPERAZINE-2-CARB OXYLIC ACID TERT-BUTYLAMIDE;
    L-738,317
    1807
    1IO    		 1 C10 H14 N5 O6 P InChI=1S/C10H14N5O6P/c11-
    8-7-9(13-4-12-8)15(5-14-7
    )1-2-21-6(10(16)17)3-22(1
    8,19)20/h4-6H,1-3H2,(H,16
    ,17)(H2,11,12,13)(H2,18,1
    9,20)/t6-/m1/s1;
    AGUNSWPLTCYYSO-ZCFIWIBFSA-N    		 Nc1ncnc2n(CCO[CH](C[P](O)(O)=O)C(O)=O)cn
    c12; c1nc(c2c(n1)n(cn2)CCO[C@H](CP(=O)(O
    )O)C(=O)O)N; Nc1ncnc2n(CCO[C@H](C[P](O)(
    O)=O)C(O)=O)cnc12; c1nc(c2c(n1)n(cn2)CCO
    C(CP(=O)(O)O)C(=O)O)N    		 (S)-2-(2-(6-amino-9H-purin-9-yl)ethoxy)-3-phosphonopropanoic acid
    1808
    1IP
    ZINC000028898701    		 2 C6 H11 N2 O7 P InChI=1S/C6H11N2O7P/c7-4(
    9)1-3(6(11)12)8-5(10)2-16
    (13,14)15/h3H,1-2H2,(H2,7
    ,9)(H,8,10)(H,11,12)(H2,1
    3,14,15)/t3-/m0/s1;
    DDKQZYWRWCFCJX-VKHMYHEASA-N    		 C(C(C(=O)O)NC(=O)CP(=O)(O)O)C(=O)N; NC(=
    O)C[CH](NC(=O)C[P](O)(O)=O)C(O)=O; NC(=O
    )C[C@H](NC(=O)C[P](O)(O)=O)C(O)=O; O=C(N
    C(C(=O)O)CC(=O)N)CP(=O)(O)O; C([C@@H](C(
    =O)O)NC(=O)CP(=O)(O)O)C(=O)N    		 N~2~-(PHOSPHONOACETYL)-L-ASPARAGINE
    1809
    1IQ
    CHEMBL1229742
    DB04582
    ZINC000003851892    		 2 C17 H17 N3 O3 InChI=1S/C17H17N3O3/c1-9(
    2)17(3)16(23)19-14(20-17)
    13-11(15(21)22)8-10-6-4-5
    -7-12(10)18-13/h4-9H,1-3H
    3,(H,21,22)(H,19,20,23)/t
    17-/m1/s1;
    CABMTIJINOIHOD-QGZVFWFLSA-N    		 CC(C)[C@@]1(C(=O)NC(=N1)c2c(cc3ccccc3n2)
    C(=O)O)C; O=C(O)c2c(nc1ccccc1c2)C3=NC(C(
    =O)N3)(C(C)C)C; CC(C)C1(C(=O)NC(=N1)c2c(
    cc3ccccc3n2)C(=O)O)C; CC(C)[C]1(C)N=C(NC
    1=O)c2nc3ccccc3cc2C(O)=O; CC(C)[C@@]1(C)
    N=C(NC1=O)c2nc3ccccc3cc2C(O)=O    		 2-(4-ISOPROPYL-4-METHYL-5-OXO-4,5-DIHYDRO-1H-IMIDAZOL-2-YL)QUINOLINE-3-CARBOXYLIC ACID;
    IMAZAQUIN
    1810
    1IR
    CHEMBL3287906
    ZINC000169352737    		 2 C18 H17 N5 O S InChI=1S/C18H17N5OS/c1-24
    -18-22-14-6-4-8-19-16(14)
    23(18)12-9-11(10-12)20-17
    -21-13-5-2-3-7-15(13)25-1
    7/h2-8,11-12H,9-10H2,1H3,
    (H,20,21)/t11-,12+;
    QSZCDYHTHAAFAW-TXEJJXNPSA-N    		 COc1nc2cccnc2n1C3CC(C3)Nc4nc5ccccc5s4; C
    Oc1nc2cccnc2n1[CH]3C[CH](C3)Nc4sc5ccccc5
    n4; COc1nc2cccnc2n1[C@H]3C[C@H](C3)Nc4sc
    5ccccc5n4; n1c5ccccc5sc1NC4CC(n2c3ncccc3
    nc2OC)C4    		 N-[cis-3-(2-methoxy-3H-imidazo[4,5-b]pyridin-3-yl)cyclobutyl]-1,3-benzothiazol-2-amine;
    N-((1r,3r)-3-(2-methoxy-3H-imidazo[4,5-b]pyridin-3-yl)cyclobutyl)benzo[d]thiazol-2-amine
    1811
    1IS
    CHEMBL3287907
    ZINC000169352735    		 2 C18 H17 N5 O S InChI=1S/C18H17N5OS/c1-24
    -18-22-14-6-4-8-19-16(14)
    23(18)12-9-11(10-12)20-17
    -21-13-5-2-3-7-15(13)25-1
    7/h2-8,11-12H,9-10H2,1H3,
    (H,20,21)/t11-,12-;
    QSZCDYHTHAAFAW-HAQNSBGRSA-N    		 COc1nc2cccnc2n1C3CC(C3)Nc4nc5ccccc5s4; C
    Oc1nc2cccnc2n1[CH]3C[CH](C3)Nc4sc5ccccc5
    n4; COc1nc2cccnc2n1[C@@H]3C[C@H](C3)Nc4s
    c5ccccc5n4; n1c5ccccc5sc1NC4CC(n2c3ncccc
    3nc2OC)C4    		 N-[trans-3-(2-methoxy-3H-imidazo[4,5-b]pyridin-3-yl)cyclobutyl]-1,3-benzothiazol-2-amine;
    N-((1s,3s)-3-(2-methoxy-3H-imidazo[4,5-b]pyridin-3-yl)cyclobutyl)benzo[d]thiazol-2-amine
    1812
    1IT
    CHEMBL277497
    ZINC000003861058    		 3 C12 H8 O InChI=1S/C12H8O/c1-3-7-11
    -9(5-1)10-6-2-4-8-12(10)1
    3-11/h1-8H;
    TXCDCPKCNAJMEE-UHFFFAOYSA-N    		 o2c1ccccc1c3c2cccc3; c1ccc2c(c1)c3ccccc3
    o2; o1c2ccccc2c3ccccc13    		 DIBENZOFURAN
    1813
    1IU
    ZINC000098207974    		 4 C19 H29 N8 O5 P InChI=1S/C19H29N8O5P/c1-1
    1(18(29)22-12(2)17(21)28)
    10-33(31,32)16(8-13-6-4-3
    -5-7-13)23-19(30)14(20)9-
    15-24-26-27-25-15/h3-7,11
    -12,14,16H,8-10,20H2,1-2H
    3,(H2,21,28)(H,22,29)(H,2
    3,30)(H,31,32)(H,24,25,26
    ,27)/t11-,12+,14-,16-/m1/
    s1;
    RAFOALGGQUIRNB-FAXLKDOZSA-N    		 C[C@H](CP(=O)([C@H](Cc1ccccc1)NC(=O)[C@@
    H](Cc2[nH]nnn2)N)O)C(=O)N[C@@H](C)C(=O)N
    ; C[CH](C[P](O)(=O)[CH](Cc1ccccc1)NC(=O)
    [CH](N)Cc2[nH]nnn2)C(=O)N[CH](C)C(N)=O;
    C[C@H](C[P](O)(=O)[C@H](Cc1ccccc1)NC(=O)
    [C@H](N)Cc2[nH]nnn2)C(=O)N[C@@H](C)C(N)=
    O; CC(CP(=O)(C(Cc1ccccc1)NC(=O)C(Cc2[nH]
    nnn2)N)O)C(=O)NC(C)C(=O)N; O=C(N)C(NC(=O
    )C(C)CP(=O)(O)C(NC(=O)C(N)Cc1nnnn1)Cc2cc
    ccc2)C    		 [3-[[(2S)-1-azanyl-1-oxidanylidene-propan-2-yl]amino]-2-methyl-3-oxidanylidene-propyl]-[(1R)-1-[[(2R)-2-azanyl-3-(1H-1,2,3,4-tetrazol-5-yl)propanoyl]amino]-2-phenyl-ethyl]phosphinic acid
    1814
    1IV
    CHEMBL5187248    		 1 C32 H30 Cl N7 O InChI=1S/C32H30ClN7O/c1-2
    0-2-7-27-23(12-20)14-28(3
    9(27)18-21-3-5-25(33)6-4-
    21)29-15-26(38-11-10-35-3
    0(38)16-34)19-40(29)32(41
    )24-13-22-8-9-36-31(22)37
    -17-24/h2-14,17,26,29H,15
    -16,18-19,34H2,1H3,(H,36,
    37)/t26-,29+/m0/s1;
    IRMSFVCDJOZKRF-LITSAYRRSA-N    		 Cc1ccc2c(c1)cc(n2Cc3ccc(cc3)Cl)[C@H]4C[C
    @@H](CN4C(=O)c5cc6cc[nH]c6nc5)n7ccnc7CN;
    Cc1ccc2n(Cc3ccc(Cl)cc3)c(cc2c1)[C@H]4C[
    C@@H](CN4C(=O)c5cnc6[nH]ccc6c5)n7ccnc7CN
    ; Cc1ccc2n(Cc3ccc(Cl)cc3)c(cc2c1)[CH]4C[
    CH](CN4C(=O)c5cnc6[nH]ccc6c5)n7ccnc7CN;
    Cc1ccc2c(c1)cc(n2Cc3ccc(cc3)Cl)C4CC(CN4C
    (=O)c5cc6cc[nH]c6nc5)n7ccnc7CN    		 [(2~{R},4~{S})-4-[2-(aminomethyl)imidazol-1-yl]-2-[1-[(4-chlorophenyl)methyl]-5-methyl-indol-2-yl]pyrrolidin-1-yl]-(1~{H}-pyrrolo[2,3-b]pyridin-5-yl)methanone
    1815
    1IW    		 1 C23 H19 Cl2 N5 O3 InChI=1S/C23H19Cl2N5O3/c2
    4-18-3-2-15(29-22(32)14-1
    -4-20(19(25)10-14)26-7-8-
    31)11-17(18)23(33)30-16-9
    -13-5-6-27-21(13)28-12-16
    /h1-6,9-12,26,31H,7-8H2,(
    H,27,28)(H,29,32)(H,30,33
    );
    CFIGHGMQRALVCP-UHFFFAOYSA-N    		 OCCNc1ccc(cc1Cl)C(=O)Nc2ccc(Cl)c(c2)C(=O
    )Nc3cnc4[nH]ccc4c3; OCCNc1ccc(cc1Cl)C(=O
    )Nc1cc(c(Cl)cc1)C(=O)Nc1cc2cc[NH]c2nc1;
    c1cc(c(cc1C(=O)Nc2ccc(c(c2)C(=O)Nc3cc4cc
    [nH]c4nc3)Cl)Cl)NCCO    		 2-chloro-5-{3-chloro-4-[(2-hydroxyethyl)amino]benzamido}-N-(1H-pyrrolo[2,3-b]pyridin-5-yl)benzamide
    1816
    1IX
    CHEMBL4297629
    DB16252    		 3 C24 H21 Cl F N5 O3 InChI=1S/C24H21ClFN5O3/c1
    -33-22-5-4-20(29-30-22)24
    (32)16-11-17(19(26)12-18(
    16)25)23-15-3-2-14(10-21(
    15)27-13-28-23)31-6-8-34-
    9-7-31/h2-5,10-13,24,32H,
    6-9H2,1H3/t24-/m0/s1;
    MOWXJLUYGFNTAL-DEOSSOPVSA-N    		 COc1ccc(nn1)[C@H](c2cc(c(cc2Cl)F)c3c4ccc
    (cc4ncn3)N5CCOCC5)O; COc1ccc(nn1)[CH](O)
    c2cc(c(F)cc2Cl)c3ncnc4cc(ccc34)N5CCOCC5;
    COc1ccc(nn1)C(c2cc(c(cc2Cl)F)c3c4ccc(cc
    4ncn3)N5CCOCC5)O; COc1ccc(nn1)[C@@H](O)c
    2cc(c(F)cc2Cl)c3ncnc4cc(ccc34)N5CCOCC5    		 (~{S})-[2-chloranyl-4-fluoranyl-5-(7-morpholin-4-ylquinazolin-4-yl)phenyl]-(6-methoxypyridazin-3-yl)methanol;
    Nedisertib
    1817
    1IY
    CHEMBL4873042    		 1 C20 H23 N5 O2 S InChI=1S/C20H23N5O2S/c1-2
    4(2)10-4-11-25-12-8-14-13
    -15(5-6-17(14)25)18-16-7-
    9-21-19(16)23-20(22-18)28
    (3,26)27/h5-9,12-13H,4,10
    -11H2,1-3H3,(H,21,22,23);
    PNAZPTARVAORJD-UHFFFAOYSA-N    		 CN(C)CCCn1ccc2c1ccc(c2)c3c4cc[nH]c4nc(n3
    )S(=O)(=O)C; CN(C)CCCn1ccc2cc(ccc12)c3nc
    (nc4[nH]ccc34)[S](C)(=O)=O    		 N,N-dimethyl-3-[5-(2-methylsulfonyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)indol-1-yl]propan-1-amine
    1818
    1IZ    		 1 C22 H25 F3 N2 O3 InChI=1S/C22H25F3N2O3/c23
    -22(24,25)30-19-8-3-7-17(
    13-19)21(28)27-14-18-6-2-
    1-5-16(18)10-12-29-20-9-4
    -11-26-15-20/h3-4,7-9,11,
    13,15-16,18H,1-2,5-6,10,1
    2,14H2,(H,27,28)/t16-,18-
    /m0/s1;
    IERBKCIYEFEAOR-WMZOPIPTSA-N    		 c1cc(cc(c1)OC(F)(F)F)C(=O)NCC2CCCCC2CCOc
    3cccnc3; FC(F)(F)Oc1cccc(c1)C(=O)NCC1CCC
    CC1CCOc1cccnc1; FC(F)(F)Oc1cccc(c1)C(=O)
    NC[CH]2CCCC[CH]2CCOc3cccnc3; c1cc(cc(c1)
    OC(F)(F)F)C(=O)NC[C@@H]2CCCC[C@H]2CCOc3c
    ccnc3; FC(F)(F)Oc1cccc(c1)C(=O)NC[C@@H]2
    CCCC[C@H]2CCOc3cccnc3    		 N-{[(1R,2S)-2-{2-[(pyridin-3-yl)oxy]ethyl}cyclohexyl]methyl}-3-(trifluoromethoxy)benzamide
    1819
    1J0    		 1 C27 H18 O12 InChI=1S/C27H18O12/c1-8-5
    -10-6-9-3-4-26(36)23(33)1
    6-17(24(34)27(26,37)18(9)
    22(32)13(10)25(35)39-8)21
    (31)15-14(20(16)30)11(28)
    7-12(38-2)19(15)29/h5-7,3
    2-34,36-37H,3-4H2,1-2H3/t
    26-,27+/m0/s1;
    RIDFNHJMBSRPNA-RRPNLBNLSA-N    		 CC1=Cc2cc3c(c(c2C(=O)O1)O)[C@]4(C(=C5C(=
    C([C@]4(CC3)O)O)C(=O)C6=C(C5=O)C(=O)C(=C
    C6=O)OC)O)O; COC1=CC(=O)C2=C(C1=O)C(=O)C
    3=C(O)[C]4(O)c5c(O)c6C(=O)OC(=Cc6cc5CC[C
    ]4(O)C(=C3C2=O)O)C; CC1=Cc2cc3c(c(c2C(=O
    )O1)O)C4(C(=C5C(=C(C4(CC3)O)O)C(=O)C6=C(
    C5=O)C(=O)C(=CC6=O)OC)O)O; COC1=CC(=O)C2
    =C(C1=O)C(=O)C3=C(O)[C@]4(O)c5c(O)c6C(=O
    )OC(=Cc6cc5CC[C@]4(O)C(=C3C2=O)O)C    		 Collinone;
    135469160
    1820
    1J1
    ZINC000095921422    		 5 C11 H19 N3 O3 InChI=1S/C11H19N3O3/c12-8
    (11(16)17)4-1-2-6-14-10(1
    5)9-5-3-7-13-9/h7-9H,1-6,
    12H2,(H,14,15)(H,16,17)/t
    8-,9+/m0/s1;
    HFVPBQOSFYXKQZ-DTWKUNHWSA-N    		 C1CC(N=C1)C(=O)NCCCCC(C(=O)O)N; N[CH](CC
    CCNC(=O)[CH]1CCC=N1)C(O)=O; C1C[C@@H](N=
    C1)C(=O)NCCCC[C@@H](C(=O)O)N; O=C(NCCCCC
    (C(=O)O)N)C1N=CCC1; N[C@@H](CCCCNC(=O)[C
    @H]1CCC=N1)C(O)=O    		 N~6~-[(2R)-3,4-dihydro-2H-pyrrol-2-ylcarbonyl]-L-lysine;
    pyrroline-carboxy-lysine;
    PCL
    1821
    1J2
    CHEMBL2392833
    ZINC000100628674    		 1 C24 H31 N5 O3 S InChI=1S/C24H31N5O3S/c1-3
    3(31,32)19-10-14-28(15-11
    -19)21-3-2-4-22-20(21)12-
    16-29(22)23-9-13-25-24(27
    -23)26-17-5-7-18(30)8-6-1
    7/h2-4,9,12-13,16-19,30H,
    5-8,10-11,14-15H2,1H3,(H,
    25,26,27)/t17-,18-;
    VUQJMYORHRVTLM-IYARVYRRSA-N    		 O=S(=O)(C5CCN(c4c3ccn(c1nc(ncc1)NC2CCC(O
    )CC2)c3ccc4)CC5)C; C[S](=O)(=O)[CH]1CCN(
    CC1)c2cccc3n(ccc23)c4ccnc(N[CH]5CC[CH](O
    )CC5)n4; C[S](=O)(=O)[C@H]1CCN(CC1)c2ccc
    c3n(ccc23)c4ccnc(N[C@@H]5CC[C@@H](O)CC5)
    n4; CS(=O)(=O)C1CCN(CC1)c2cccc3c2ccn3c4c
    cnc(n4)NC5CCC(CC5)O    		 trans-4-[(4-{4-[4-(methylsulfonyl)piperidin-1-yl]-1H-indol-1-yl}pyrimidin-2-yl)amino]cyclohexanol
    1822
    1J3
    CHEMBL2392544
    ZINC000059222686    		 1 C28 H37 F N8 O3 InChI=1S/C28H37FN8O3/c1-5
    -28(29)18-37(20-8-6-7-9-2
    0)24-22(35(3)26(28)39)17-
    30-27(32-24)31-21-11-10-1
    9(16-23(21)40-4)25(38)33-
    36-14-12-34(2)13-15-36/h5
    ,10-11,16-17,20H,1,6-9,12
    -15,18H2,2-4H3,(H,33,38)(
    H,30,31,32)/t28-/m1/s1;
    IVRPFXYSCCXTAK-MUUNZHRXSA-N    		 O=C(NN1CCN(CC1)C)c5ccc(Nc4nc3N(C2CCCC2)C
    C(F)(/C=C)C(=O)N(c3cn4)C)c(OC)c5; CN1CCN
    (CC1)NC(=O)c2ccc(c(c2)OC)Nc3ncc4c(n3)N(C
    C(C(=O)N4C)(C=C)F)C5CCCC5; CN1CCN(CC1)NC
    (=O)c2ccc(c(c2)OC)Nc3ncc4c(n3)N(C[C@@](C
    (=O)N4C)(C=C)F)C5CCCC5; COc1cc(ccc1Nc2nc
    c3N(C)C(=O)[C](F)(CN(C4CCCC4)c3n2)C=C)C(
    =O)NN5CCN(C)CC5; COc1cc(ccc1Nc2ncc3N(C)C
    (=O)[C@](F)(CN(C4CCCC4)c3n2)C=C)C(=O)NN5
    CCN(C)CC5    		 4-{[(7R)-9-cyclopentyl-7-ethenyl-7-fluoro-5-methyl-6-oxo-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b][1,4]diazepin-2-yl]amino}-3-methoxy-N-(4-methylpiperazin-1-yl)benzamide
    1823
    1J4
    CHEMBL2392545
    ZINC000043203898    		 1 C27 H34 F3 N7 O3 InChI=1S/C27H34F3N7O3/c1-
    35-10-8-16(9-11-35)32-24(
    38)18-12-22(40-3)20(13-19
    (18)28)33-26-31-14-21-23(
    34-26)37(17-6-4-5-7-17)15
    -27(29,30)25(39)36(21)2/h
    12-14,16-17H,4-11,15H2,1-
    3H3,(H,32,38)(H,31,33,34);
    GWRSATNRNFYMDI-UHFFFAOYSA-N    		 FC5(F)C(=O)N(c1c(nc(nc1)Nc3c(OC)cc(C(=O)
    NC2CCN(C)CC2)c(F)c3)N(C4CCCC4)C5)C; CN1C
    CC(CC1)NC(=O)c2cc(c(cc2F)Nc3ncc4c(n3)N(C
    C(C(=O)N4C)(F)F)C5CCCC5)OC; COc1cc(c(F)c
    c1Nc2ncc3N(C)C(=O)C(F)(F)CN(C4CCCC4)c3n2
    )C(=O)NC5CCN(C)CC5    		 4-[(9-cyclopentyl-7,7-difluoro-5-methyl-6-oxo-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-2-fluoro-5-methoxy-N-(1-methylpiperidin-4-yl)benzamide
    1824
    1J5
    CHEMBL2386633
    ZINC000101680566    		 3 C17 H19 N5 O InChI=1S/C17H19N5O/c1-10(
    23)17-21-14-9-20-16-13(6-
    7-19-16)15(14)22(17)12-4-
    2-11(8-18)3-5-12/h6-7,9-1
    2,23H,2-5H2,1H3,(H,19,20)
    /t10-,11-,12-/m1/s1;
    ANDWOIMHOOWCLK-IJLUTSLNSA-N    		 C[C@H](c1nc2cnc3c(c2n1C4CCC(CC4)C#N)cc[n
    H]3)O; N#CC4CCC(n3c(nc2cnc1nccc1c23)C(O)
    C)CC4; CC(c1nc2cnc3c(c2n1C4CCC(CC4)C#N)c
    c[nH]3)O; C[CH](O)c1nc2cnc3[nH]ccc3c2n1[
    CH]4CC[CH](CC4)C#N; C[C@@H](O)c1nc2cnc3[
    nH]ccc3c2n1[C@H]4CC[C@@H](CC4)C#N    		 trans-4-{2-[(1R)-1-hydroxyethyl]imidazo[4,5-d]pyrrolo[2,3-b]pyridin-1(6H)-yl}cyclohexanecarbonitrile
    1825
    1J6
    CHEMBL2386635    		 2 C18 H21 N5 O InChI=1S/C18H21N5O/c1-11(
    24)18-22-15-10-21-17-14(7
    -9-20-17)16(15)23(18)13-4
    -2-12(3-5-13)6-8-19/h7,9-
    13,24H,2-6H2,1H3,(H,20,21
    )/t11-,12-,13-/m1/s1;
    IKSRDHMMQOCRHN-JHJVBQTASA-N    		 CC(c1nc2cnc3c(c2n1C4CCC(CC4)CC#N)cc[nH]3
    )O; C[CH](O)c1nc2cnc3[nH]ccc3c2n1[CH]4CC
    [CH](CC4)CC#N; C[C@@H](O)c1nc2cnc3[nH]cc
    c3c2n1[C@H]4CC[C@@H](CC4)CC#N; N#CCC4CCC
    (n3c(nc2cnc1nccc1c23)C(O)C)CC4; C[C@H](c
    1nc2cnc3c(c2n1C4CCC(CC4)CC#N)cc[nH]3)O    		 (trans-4-{2-[(1R)-1-hydroxyethyl]imidazo[4,5-d]pyrrolo[2,3-b]pyridin-1(6H)-yl}cyclohexyl)acetonitrile
    1826
    1J9
    CHEMBL3221508
    ZINC000095920815    		 1 C21 H18 Cl2 N6 O4 InChI=1S/C21H18Cl2N6O4/c2
    2-13-5-6-18(24-9-13)28-20
    (31)17(11-32-8-7-30)33-21
    -14-10-27-29(19(14)25-12-
    26-21)16-4-2-1-3-15(16)23
    /h1-6,9-10,12,17,30H,7-8,
    11H2,(H,24,28,31)/t17-/m0
    /s1;
    KTWRHJPPIZQGRW-KRWDZBQOSA-N    		 Clc1ccc(nc1)NC(=O)C(Oc2ncnc3c2cnn3c4cccc
    c4Cl)COCCO; c1ccc(c(c1)n2c3c(cn2)c(ncn3)
    O[C@@H](COCCO)C(=O)Nc4ccc(cn4)Cl)Cl; OCC
    OC[CH](Oc1ncnc2n(ncc12)c3ccccc3Cl)C(=O)N
    c4ccc(Cl)cn4; OCCOC[C@H](Oc1ncnc2n(ncc12
    )c3ccccc3Cl)C(=O)Nc4ccc(Cl)cn4; c1ccc(c(
    c1)n2c3c(cn2)c(ncn3)OC(COCCO)C(=O)Nc4ccc
    (cn4)Cl)Cl    		 (2S)-2-{[1-(2-chlorophenyl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]oxy}-N-(5-chloropyridin-2-yl)-3-(2-hydroxyethoxy)propanamide
    1827
    1JA
    CHEMBL1441
    DB00609
    ZINC000003872520    		 1 C8 H10 N2 S InChI=1S/C8H10N2S/c1-2-7-
    5-6(8(9)11)3-4-10-7/h3-5H
    ,2H2,1H3,(H2,9,11);
    AEOCXXJPGCBFJA-UHFFFAOYSA-N    		 CCc1cc(ccn1)C(S)=N; CCc1cc(ccn1)C(=N)S 2-ethylpyridine-4-carboximidothioic acid
    1828
    1JB
    ZINC000008220774    		 2 C16 H26 N2 O15 P2 InChI=1S/C16H26N2O15P2/c1
    -6-4-18(16(24)17-14(6)23)
    10-3-8(19)9(31-10)5-29-34
    (25,26)33-35(27,28)32-15-
    13(22)12(21)11(20)7(2)30-
    15/h4,7-13,15,19-22H,3,5H
    2,1-2H3,(H,25,26)(H,27,28
    )(H,17,23,24)/t7-,8+,9-,1
    0-,11+,12+,13-,15-/m1/s1;
    ZOSQFDVXNQFKBY-FQLHZTMTSA-N    		 CC1C(C(C(C(O1)OP(=O)(O)OP(=O)(O)OCC2C(CC
    (O2)N3C=C(C(=O)NC3=O)C)O)O)O)O; O=C1C(=C
    N(C(=O)N1)C2OC(C(O)C2)COP(=O)(OP(=O)(OC3
    OC(C(O)C(O)C3O)C)O)O)C; C[C@@H]1[C@@H]([
    C@@H]([C@H]([C@H](O1)OP(=O)(O)OP(=O)(O)O
    C[C@@H]2[C@H](C[C@@H](O2)N3C=C(C(=O)NC3=
    O)C)O)O)O)O; C[CH]1O[CH](O[P](O)(=O)O[P]
    (O)(=O)OC[CH]2O[CH](C[CH]2O)N3C=C(C)C(=O
    )NC3=O)[CH](O)[CH](O)[CH]1O; C[C@H]1O[C@
    H](O[P](O)(=O)O[P](O)(=O)OC[C@H]2O[C@H](
    C[C@@H]2O)N3C=C(C)C(=O)NC3=O)[C@H](O)[C@
    @H](O)[C@H]1O    		 [[(2R,3S,5R)-5-[5-methyl-2,4-bis(oxidanylidene)pyrimidin-1-yl]-3-oxidanyl-oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(2R,3R,4S,5R,6R)-6-methyl-3,4,5-tris(oxidanyl)oxan-2-yl] hydrogen phosphate;
    dTDP-fucose
    1829
    1JC
    CHEMBL2323783
    ZINC000095583365    		 1 C29 H28 N6 O3 S InChI=1S/C29H28N6O3S/c36-
    29-26-13-20(19-39(37,38)3
    4-17-24-3-1-2-10-31-24)4-
    5-21(26)6-7-28-27(29)14-2
    2(15-32-28)23-16-33-35(18
    -23)25-8-11-30-12-9-25/h1
    -7,10,13-16,18,25,30,34H,
    8-9,11-12,17,19H2;
    GVFOWLBJJRVCFI-UHFFFAOYSA-N    		 c1ccnc(c1)CNS(=O)(=O)Cc2ccc3c(c2)C(=O)c4
    cc(cnc4C=C3)c5cnn(c5)C6CCNCC6; O=C1c2cc(
    C[S](=O)(=O)NCc3ccccn3)ccc2C=Cc4ncc(cc14
    )c5cnn(c5)C6CCNCC6; O=S(=O)(NCc1ncccc1)C
    c5cc6C(=O)c4cc(c2cn(nc2)C3CCNCC3)cnc4C=C
    c6cc5    		 1-{5-oxo-3-[1-(piperidin-4-yl)-1H-pyrazol-4-yl]-5H-benzo[4,5]cyclohepta[1,2-b]pyridin-7-yl}-N-(pyridin-2-ylmethyl)methanesulfonamide
    1830
    1JD
    CHEMBL3221489
    ZINC000095921149    		 1 C22 H22 Cl N7 O3 InChI=1S/C22H22ClN7O3/c1-
    13(2)32-11-17(21(31)29-18
    -7-6-14(3)9-25-18)33-22-1
    5-10-28-30(19(15)26-12-27
    -22)20-16(23)5-4-8-24-20/
    h4-10,12-13,17H,11H2,1-3H
    3,(H,25,29,31)/t17-/m0/s1;
    AAGISEXHOPCAHZ-KRWDZBQOSA-N    		 Cc1ccc(nc1)NC(=O)C(COC(C)C)Oc2c3cnn(c3nc
    n2)c4c(cccn4)Cl; CC(C)OC[C@H](Oc1ncnc2n(
    ncc12)c3ncccc3Cl)C(=O)Nc4ccc(C)cn4; O=C(
    Nc1ncc(cc1)C)C(Oc2ncnc3c2cnn3c4ncccc4Cl)
    COC(C)C; CC(C)OC[CH](Oc1ncnc2n(ncc12)c3n
    cccc3Cl)C(=O)Nc4ccc(C)cn4; Cc1ccc(nc1)NC
    (=O)[C@H](COC(C)C)Oc2c3cnn(c3ncn2)c4c(cc
    cn4)Cl    		 (2S)-2-{[1-(3-chloropyridin-2-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]oxy}-N-(5-methylpyridin-2-yl)-3-(propan-2-yloxy)propanamide
    1831
    1JE
    CHEMBL373381
    ZINC000013586489    		 2 C16 H17 Cl2 N O3 InChI=1S/C16H17Cl2NO3/c1-
    2-6-16(8-12(20)21)15-9(5-
    7-22-16)13-10(17)3-4-11(1
    8)14(13)19-15/h3-4,19H,2,
    5-8H2,1H3,(H,20,21)/t16-/
    m1/s1;
    DKHFCUNJXIAWGU-MRXNPFEDSA-N    		 CCCC1(c2c(c3c(ccc(c3[nH]2)Cl)Cl)CCO1)CC(
    =O)O; CCC[C]1(CC(O)=O)OCCc2c1[nH]c3c(Cl)
    ccc(Cl)c23; CCC[C@]1(CC(O)=O)OCCc2c1[nH]
    c3c(Cl)ccc(Cl)c23; O=C(O)CC3(OCCc2c3nc1c
    (Cl)ccc(Cl)c12)CCC; CCC[C@]1(c2c(c3c(ccc
    (c3[nH]2)Cl)Cl)CCO1)CC(=O)O    		 [(1R)-5,8-dichloro-1-propyl-1,3,4,9-tetrahydropyrano[3,4-b]indol-1-yl]acetic acid
    1832
    1JF
    CHEMBL2376567
    ZINC000095920676    		 3 C13 H7 Cl4 N O4 S InChI=1S/C13H7Cl4NO4S/c14
    -6-1-2-7(13(19)20)11(3-6)
    18-23(21,22)12-5-9(16)8(1
    5)4-10(12)17/h1-5,18H,(H,
    19,20);
    DBDDOCJSWVIZAN-UHFFFAOYSA-N    		 c1cc(c(cc1Cl)NS(=O)(=O)c2cc(c(cc2Cl)Cl)C
    l)C(=O)O; Clc1cc(c(Cl)cc1Cl)S(=O)(=O)Nc2
    cc(Cl)ccc2C(=O)O; OC(=O)c1ccc(Cl)cc1N[S]
    (=O)(=O)c2cc(Cl)c(Cl)cc2Cl    		 4-chloro-2-{[(2,4,5-trichlorophenyl)sulfonyl]amino}benzoic acid
    1833
    1JG
    CHEMBL2376572    		 2 C11 H7 Br Cl N O4 S2 InChI=1S/C11H7BrClNO4S2/c
    12-9-3-4-10(19-9)20(17,18
    )14-8-5-6(13)1-2-7(8)11(1
    5)16/h1-5,14H,(H,15,16);
    IXCUPGWXLSPDDS-UHFFFAOYSA-N    		 c1cc(c(cc1Cl)NS(=O)(=O)c2ccc(s2)Br)C(=O)
    O; O=S(=O)(c1sc(Br)cc1)Nc2cc(Cl)ccc2C(=O
    )O; OC(=O)c1ccc(Cl)cc1N[S](=O)(=O)c2sc(B
    r)cc2    		 2-{[(5-bromothiophen-2-yl)sulfonyl]amino}-4-chlorobenzoic acid
    1834
    1JH
    CHEMBL2376577
    ZINC000095921138    		 1 C20 H17 N O5 S InChI=1S/C20H17NO5S/c1-14
    -7-10-17(11-8-14)27(24,25
    )21-19-12-9-16(13-18(19)2
    0(22)23)26-15-5-3-2-4-6-1
    5/h2-13,21H,1H3,(H,22,23);
    KFQWZEYUSVKRBI-UHFFFAOYSA-N    		 Cc1ccc(cc1)S(=O)(=O)Nc2ccc(cc2C(=O)O)Oc3
    ccccc3; O=S(=O)(Nc2ccc(Oc1ccccc1)cc2C(=O
    )O)c3ccc(cc3)C; Cc1ccc(cc1)[S](=O)(=O)Nc
    2ccc(Oc3ccccc3)cc2C(O)=O    		 2-{[(4-methylphenyl)sulfonyl]amino}-5-phenoxybenzoic acid
    1835
    1JI    		 1 C25 H23 Cl N4 O2 InChI=1S/C25H23ClN4O2/c26
    -22-7-6-18(10-19(22)15-32
    -20-11-17-8-9-28-24(17)29
    -12-20)25(31)30-23-14-27-
    13-21(23)16-4-2-1-3-5-16/
    h1-12,21,23,27H,13-15H2,(
    H,28,29)(H,30,31)/t21-,23
    +/m0/s1;
    XQBVNNMIIVBLPN-JTHBVZDNSA-N    		 c1ccc(cc1)C2CNCC2NC(=O)c3ccc(c(c3)COc4cc
    5cc[nH]c5nc4)Cl; Clc1ccc(cc1COc2cnc3[nH]
    ccc3c2)C(=O)N[CH]4CNC[CH]4c5ccccc5; Clc1
    ccc(cc1COc2cnc3[nH]ccc3c2)C(=O)N[C@@H]4C
    NC[C@H]4c5ccccc5; c1ccc(cc1)[C@@H]2CNC[C
    @H]2NC(=O)c3ccc(c(c3)COc4cc5cc[nH]c5nc4)
    Cl; O=C(NC1CNCC1c1ccccc1)c1ccc(Cl)c(COc2
    cc3cc[NH]c3nc2)c1    		 4-chloro-N-[(3S,4R)-4-phenylpyrrolidin-3-yl]-3-{[(1H-pyrrolo[2,3-b]pyridin-5-yl)oxy]methyl}benzamide
    1836
    1JJ    		 7 C3 H9 O4 P InChI=1S/C3H9O4P/c1-2-3(4
    )8(5,6)7/h3-4H,2H2,1H3,(H
    2,5,6,7)/t3-/m0/s1;
    MVIJUJBSAAUHEM-VKHMYHEASA-N    		 CCC(O)P(=O)(O)O; O=P(O)(O)C(O)CC; CC[C@@
    H](O)P(=O)(O)O; CC[CH](O)[P](O)(O)=O; CC
    [C@@H](O)[P](O)(O)=O    		 [(1S)-1-hydroxypropyl]phosphonic acid
    1837
    1JK
    ZINC000098207975    		 0 C13 H13 N O3 InChI=1S/C13H13NO3/c1-9(1
    3(15)16)7-11-8-12(14-17-1
    1)10-5-3-2-4-6-10/h2-6,8-
    9H,7H2,1H3,(H,15,16)/t9-/
    m0/s1;
    HPQASJUROLCNSA-VIFPVBQESA-N    		 C[CH](Cc1onc(c1)c2ccccc2)C(O)=O; CC(Cc1c
    c(no1)c2ccccc2)C(=O)O; C[C@@H](Cc1cc(no1
    )c2ccccc2)C(=O)O; O=C(O)C(C)Cc2onc(c1ccc
    cc1)c2; C[C@@H](Cc1onc(c1)c2ccccc2)C(O)=
    O    		 (2S)-2-methyl-3-(3-phenyl-1,2-oxazol-5-yl)propanoic acid
    1838
    1JL
    CHEMBL2376562
    ZINC000095921136    		 1 C20 H17 N O5 S InChI=1S/C20H17NO5S/c1-14
    -7-10-17(11-8-14)27(24,25
    )21-19-13-16(9-12-18(19)2
    0(22)23)26-15-5-3-2-4-6-1
    5/h2-13,21H,1H3,(H,22,23);
    JLEWSFZFGVKGLO-UHFFFAOYSA-N    		 O=S(=O)(Nc2cc(Oc1ccccc1)ccc2C(=O)O)c3ccc
    (cc3)C; Cc1ccc(cc1)[S](=O)(=O)Nc2cc(Oc3c
    cccc3)ccc2C(O)=O; Cc1ccc(cc1)S(=O)(=O)Nc
    2cc(ccc2C(=O)O)Oc3ccccc3    		 2-{[(4-methylphenyl)sulfonyl]amino}-4-phenoxybenzoic acid
    1839
    1JM
    ZINC000076170079    		 0 C11 H13 N O4 InChI=1S/C11H13NO4/c1-12-
    9(11(15)16)6-7-2-4-8(5-3-
    7)10(13)14/h2-5,9,12H,6H2
    ,1H3,(H,13,14)(H,15,16)/t
    9-/m1/s1;
    PYGJXCANQONKFD-SECBINFHSA-N    		 CNC(Cc1ccc(cc1)C(=O)O)C(=O)O; CN[CH](Cc1
    ccc(cc1)C(O)=O)C(O)=O; O=C(O)C(NC)Cc1ccc
    (cc1)C(=O)O; CN[C@H](Cc1ccc(cc1)C(O)=O)C
    (O)=O; CN[C@H](Cc1ccc(cc1)C(=O)O)C(=O)O    		 4-carboxy-N-methyl-D-phenylalanine
    1840
    1JN
    CHEMBL3398261
    ZINC000098207976    		 2 C19 H20 N2 O InChI=1S/C19H20N2O/c1-13-
    8-14(6-7-19(13)22-2)11-21
    -12-20-17-9-15-4-3-5-16(1
    5)10-18(17)21/h6-10,12H,3
    -5,11H2,1-2H3;
    RDNGFVHIBLMLSY-UHFFFAOYSA-N    		 Cc1cc(ccc1OC)Cn2cnc3c2cc4c(c3)CCC4; n3c1
    c(cc2c(c1)CCC2)n(c3)Cc4ccc(OC)c(c4)C; CO
    c1ccc(Cn2cnc3cc4CCCc4cc23)cc1C    		 1-(4-methoxy-3-methylbenzyl)-1,5,6,7-tetrahydroindeno[5,6-d]imidazole
    1841
    1JO
    ZINC000095920853    		 1 C20 H29 N3 O6 S InChI=1S/C20H29N3O6S/c21-
    15(20(28)29)9-10-17(24)23
    -16(19(27)22-12-18(25)26)
    13-30-11-5-4-8-14-6-2-1-3
    -7-14/h1-3,6-7,15-16H,4-5
    ,8-13,21H2,(H,22,27)(H,23
    ,24)(H,25,26)(H,28,29)/t1
    5-,16+/m1/s1;
    SPNPDBZHKQLXQG-CVEARBPZSA-N    		 c1ccc(cc1)CCCCSCC(C(=O)NCC(=O)O)NC(=O)CC
    C(C(=O)O)N; N[C@H](CCC(=O)N[C@@H](CSCCCC
    c1ccccc1)C(=O)NCC(O)=O)C(O)=O; O=C(O)C(N
    )CCC(=O)NC(C(=O)NCC(=O)O)CSCCCCc1ccccc1;
    c1ccc(cc1)CCCCSC[C@@H](C(=O)NCC(=O)O)NC
    (=O)CC[C@H](C(=O)O)N; N[CH](CCC(=O)N[CH]
    (CSCCCCc1ccccc1)C(=O)NCC(O)=O)C(O)=O    		 D-gamma-glutamyl-S-(4-phenylbutyl)-L-cysteinylglycine
    1842
    1JP
    ZINC000095920850    		 1 C20 H27 N3 O7 S InChI=1S/C20H27N3O7S/c21-
    15(20(29)30)8-9-17(25)23-
    16(19(28)22-10-18(26)27)1
    2-31-11-14(24)7-6-13-4-2-
    1-3-5-13/h1-5,10,14-16,24
    H,6-9,11-12,21H2,(H,23,25
    )(H,26,27)(H,29,30)/b22-1
    0-/t14-,15-,16+/m1/s1;
    KDFNCYWVNRYFMM-KDRACAPMSA-N    		 O=C(O)C(N)CCC(=O)NC(C(=O)/N=C\C(=O)O)CSC
    C(O)CCc1ccccc1; N[C@H](CCC(=O)N[C@@H](CS
    C[C@H](O)CCc1ccccc1)C(=O)N=CC(O)=O)C(O)=
    O; c1ccc(cc1)CCC(CSCC(C(=O)N=CC(=O)O)NC(
    =O)CCC(C(=O)O)N)O; N[CH](CCC(=O)N[CH](CS
    C[CH](O)CCc1ccccc1)C(=O)N=CC(O)=O)C(O)=O
    ; c1ccc(cc1)CC[C@H](CSC[C@@H](C(=O)/N=C\
    C(=O)O)NC(=O)CC[C@H](C(=O)O)N)O    		 D-gamma-glutamyl-(Z)-N-(carboxymethylidene)-S-[(2R)-2-hydroxy-4-phenylbutyl]-L-cysteinamide
    1843
    1JQ
    ZINC000098207977    		 0 C13 H13 N O3 InChI=1S/C13H13NO3/c1-9(1
    3(15)16)7-11-8-12(14-17-1
    1)10-5-3-2-4-6-10/h2-6,8-
    9H,7H2,1H3,(H,15,16)/t9-/
    m1/s1;
    HPQASJUROLCNSA-SECBINFHSA-N    		 C[C@H](Cc1cc(no1)c2ccccc2)C(=O)O; C[CH](
    Cc1onc(c1)c2ccccc2)C(O)=O; CC(Cc1cc(no1)
    c2ccccc2)C(=O)O; C[C@H](Cc1onc(c1)c2cccc
    c2)C(O)=O    		 (2R)-2-methyl-3-(3-phenyl-1,2-oxazol-5-yl)propanoic acid
    1844
    1JR
    ZINC000004914309    		 1 C16 H12 N4 O InChI=1S/C16H12N4O/c21-16
    -15-12(13(18-16)11-7-4-8-
    17-9-11)14(19-20-15)10-5-
    2-1-3-6-10/h1-9,13H,(H,18
    ,21)(H,19,20)/t13-/m0/s1;
    OHFQLOFZGKOEBH-ZDUSSCGKSA-N    		 c1ccc(cc1)c2c3c(n[nH]2)C(=O)N[C@H]3c4ccc
    nc4; O=C1N[CH](c2cccnc2)c3c([nH]nc13)c4c
    cccc4; O=C3NC(c2c(c1ccccc1)nnc23)c4cccnc
    4; c1ccc(cc1)c2c3c(n[nH]2)C(=O)NC3c4cccn
    c4; O=C1N[C@@H](c2cccnc2)c3c([nH]nc13)c4
    ccccc4    		 (4S)-3-phenyl-4-(pyridin-3-yl)-4,5-dihydropyrrolo[3,4-c]pyrazol-6(2H)-one
    1845
    1JS
    ZINC000095920831    		 2 C23 H25 N3 O5 InChI=1S/C23H25N3O5/c27-1
    6-4-15-24-21(28)14-13-20(
    23(30)26-31)25-22(29)19-1
    1-9-18(10-12-19)8-7-17-5-
    2-1-3-6-17/h1-3,5-6,9-12,
    20,27,31H,4,13-16H2,(H,24
    ,28)(H,25,29)(H,26,30)/t2
    0-/m0/s1;
    CNHUGIBXGNVURP-FQEVSTJZSA-N    		 OCCCNC(=O)CC[CH](NC(=O)c1ccc(cc1)C#Cc2cc
    ccc2)C(=O)NO; O=C(NC(C(=O)NO)CCC(=O)NCCC
    O)c2ccc(C#Cc1ccccc1)cc2; c1ccc(cc1)C#Cc2
    ccc(cc2)C(=O)N[C@@H](CCC(=O)NCCCO)C(=O)N
    O; c1ccc(cc1)C#Cc2ccc(cc2)C(=O)NC(CCC(=O
    )NCCCO)C(=O)NO; OCCCNC(=O)CC[C@H](NC(=O)
    c1ccc(cc1)C#Cc2ccccc2)C(=O)NO    		 N~1~-hydroxy-N~5~-(3-hydroxypropyl)-N~2~-[4-(phenylethynyl)benzoyl]-L-glutamamide
    1846
    1JT
    CHEMBL3398262
    ZINC000098207978    		 10 C20 H22 N2 O InChI=1S/C20H22N2O/c1-14-
    9-15(7-8-20(14)23-2)12-22
    -13-21-18-10-16-5-3-4-6-1
    7(16)11-19(18)22/h7-11,13
    H,3-6,12H2,1-2H3;
    BBFOREFQNPCWBB-UHFFFAOYSA-N    		 n3c1c(cc2c(c1)CCCC2)n(c3)Cc4ccc(OC)c(c4)
    C; COc1ccc(Cn2cnc3cc4CCCCc4cc23)cc1C; Cc
    1cc(ccc1OC)Cn2cnc3c2cc4c(c3)CCCC4    		 1-(4-methoxy-3-methylbenzyl)-5,6,7,8-tetrahydro-1H-naphtho[2,3-d]imidazole
    1847
    1JU
    CHEMBL3398264
    ZINC000098207979    		 8 C19 H18 N2 O2 InChI=1S/C19H18N2O2/c1-2-
    4-15-9-17-16(8-14(15)3-1)
    20-11-21(17)10-13-5-6-18-
    19(7-13)23-12-22-18/h5-9,
    11H,1-4,10,12H2;
    GFWJMMLPXBFICR-UHFFFAOYSA-N    		 c1cc2c(cc1Cn3cnc4c3cc5c(c4)CCCC5)OCO2; C
    1CCc2cc3n(Cc4ccc5OCOc5c4)cnc3cc2C1; O1c2
    ccc(cc2OC1)Cn3c4cc5c(cc4nc3)CCCC5    		 1-(1,3-benzodioxol-5-ylmethyl)-5,6,7,8-tetrahydro-1H-naphtho[2,3-d]imidazole
    1848
    1JV
    CHEMBL2381379
    ZINC000095920987    		 1 C22 H21 F3 N6 O2 S InChI=1S/C22H21F3N6O2S/c1
    -21(2,32)10-30-9-14(8-27-
    30)13-3-4-15-16(7-13)33-6
    -5-17-18(15)29-20(34-17)1
    9-26-12-28-31(19)11-22(23
    ,24)25/h3-4,7-9,12,32H,5-
    6,10-11H2,1-2H3;
    VRJUJTMBOARYOG-UHFFFAOYSA-N    		 FC(F)(F)Cn5ncnc5c1nc4c(s1)CCOc3cc(c2cn(n
    c2)CC(O)(C)C)ccc34; CC(C)(Cn1cc(cn1)c2cc
    c-3c(c2)OCCc4c3nc(s4)c5ncnn5CC(F)(F)F)O;
    CC(C)(O)Cn1cc(cn1)c2ccc3c(OCCc4sc(nc34)
    c5ncnn5CC(F)(F)F)c2    		 2-methyl-1-(4-{2-[1-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-5-yl]-4,5-dihydro[1]benzoxepino[5,4-d][1,3]thiazol-8-yl}-1H-pyrazol-1-yl)propan-2-ol
    1849
    1JW
    ZINC000002041111    		 6 C6 H14 O3 InChI=1S/C6H14O3/c7-4-2-1
    -3-6(9)5-8/h6-9H,1-5H2/t6
    -/m0/s1;
    ZWVMLYRJXORSEP-LURJTMIESA-N    		 OCCCC[CH](O)CO; C(CCO)C[C@@H](CO)O; OCCC
    C[C@H](O)CO; C(CCO)CC(CO)O    		 (2S)-hexane-1,2,6-triol;
    (-)-1,2,6-Hexanetriol;
    6999990
    1850
    1JX
    CHEMBL3984982    		 2 C8 H9 N3 O InChI=1S/C8H9N3O/c1-5-8(1
    2)11-7-6(10-5)3-2-4-9-7/h
    2-5,10H,1H3,(H,9,11,12)/t
    5-/m1/s1;
    XMOQIVFMYHKHRR-RXMQYKEDSA-N    		 CC1C(=O)Nc2c(cccn2)N1; C[CH]1Nc2cccnc2NC
    1=O; C[C@H]1Nc2cccnc2NC1=O; C[C@@H]1C(=O
    )Nc2c(cccn2)N1; O=C2Nc1ncccc1NC2C    		 (2R)-2-methyl-1,4-dihydropyrido[2,3-b]pyrazin-3(2H)-one
    1851
    1JY
    CHEMBL4594449    		 8 C32 H33 N5 O10 InChI=1S/C32H33N5O10/c1-2
    -13-37(25-10-5-18-14-24-2
    1(15-20(18)25)30(43)36-26
    (16-38)33-24)19-6-3-17(4-
    7-19)29(42)35-23(32(46)47
    )8-11-27(39)34-22(31(44)4
    5)9-12-28(40)41/h1,3-4,6-
    7,14-15,22-23,25,38H,5,8-
    13,16H2,(H,34,39)(H,35,42
    )(H,40,41)(H,44,45)(H,46,
    47)(H,33,36,43)/t22-,23+,
    25+/m1/s1;
    NVHRBQOZEMFKLD-CUYJMHBOSA-N    		 OCC1=NC(=O)c2cc3[CH](CCc3cc2N1)N(CC#C)c4
    ccc(cc4)C(=O)N[CH](CCC(=O)N[CH](CCC(O)=O
    )C(O)=O)C(O)=O; OCC1=NC(=O)c2cc3[C@H](CC
    c3cc2N1)N(CC#C)c4ccc(cc4)C(=O)N[C@@H](CC
    C(=O)N[C@H](CCC(O)=O)C(O)=O)C(O)=O; C#CC
    N(c1ccc(cc1)C(=O)N[C@@H](CCC(=O)N[C@H](C
    CC(=O)O)C(=O)O)C(=O)O)[C@H]2CCc3c2cc4c(c
    3)NC(=NC4=O)CO; O=C(O)C(NC(=O)CCC(C(=O)O
    )NC(=O)c1ccc(cc1)N(CC#C)C4c3c(cc2c(C(=O)
    N=C(N2)CO)c3)CC4)CCC(=O)O; C#CCN(c1ccc(c
    c1)C(=O)NC(CCC(=O)NC(CCC(=O)O)C(=O)O)C(=
    O)O)C2CCc3c2cc4c(c3)NC(=NC4=O)CO    		 N-(4-{[(6S)-2-(hydroxymethyl)-4-oxo-4,6,7,8-tetrahydro-1H-cyclopenta[g]quinazolin-6-yl](prop-2-yn-1-yl)amino}benzoyl)-L-gamma-glutamyl-D-glutamic acid
    1852
    1JZ
    DB06900
    ZINC000015555321    		 1 C8 H11 N3 O InChI=1S/C8H11N3O/c9-8(10
    )11-7-3-1-6(5-12)2-4-7/h1
    -4,12H,5H2,(H4,9,10,11);
    JAFHTIHHRCEJDS-UHFFFAOYSA-N    		 [N@H]=C(Nc1ccc(cc1)CO)N; NC(=N)Nc1ccc(CO
    )cc1; [H]/N=C(\N)/Nc1ccc(cc1)CO; [H]N=C(
    N)Nc1ccc(cc1)CO    		 1-[4-(hydroxymethyl)phenyl]guanidine
    1853
    1K0
    CHEMBL2393130
    DB12000
    ZINC000043199551    		 6 C20 H22 N2 O5 InChI=1S/C20H22N2O5/c1-11
    -7-13(8-12(2)18(11)27-6-5
    -23)19-21-15-9-14(25-3)10
    -16(26-4)17(15)20(24)22-1
    9/h7-10,23H,5-6H2,1-4H3,(
    H,21,22,24);
    NETXMUIMUZJUTB-UHFFFAOYSA-N    		 COc1cc(OC)c2C(=O)NC(=Nc2c1)c3cc(C)c(OCCO
    )c(C)c3; O=C2c3c(N=C(c1cc(c(OCCO)c(c1)C)
    C)N2)cc(OC)cc3OC; Cc1cc(cc(c1OCCO)C)C2=N
    c3cc(cc(c3C(=O)N2)OC)OC    		 2-[4-(2-hydroxyethoxy)-3,5-dimethylphenyl]-5,7-dimethoxyquinazolin-4(3H)-one
    1854
    1K1    		 1 C46 H89 N2 O11 P InChI=1S/C46H89N2O11P/c1-
    3-5-7-9-11-13-15-17-18-20
    -22-24-26-28-30-35-45(51)
    59-42(39-55-44(50)34-29-2
    7-25-23-21-19-16-14-12-10
    -8-6-4-2)40-58-60(53,54)5
    7-38-41(49)37-56-46(52)43
    (48)33-31-32-36-47/h17-18
    ,41-43,49H,3-16,19-40,47-
    48H2,1-2H3,(H,53,54)/b18-
    17+/t41-,42-,43+/m1/s1;
    RAZCYGDQUBGNGD-FLVJYVQPSA-N    		 CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCC(CO
    C(=O)C(CCCCN)N)O)OC(=O)CCCCCCCC=CCCCCCCC
    C; CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O
    )OC[C@@H](COC(=O)[C@H](CCCCN)N)O)OC(=O)C
    CCCCCC/C=C/CCCCCCCC; CCCCCCCCCCCCCCCC(=O
    )OC[C@H](CO[P](O)(=O)OC[C@H](O)COC(=O)[C
    @@H](N)CCCCN)OC(=O)CCCCCCC\C=C\CCCCCCCC;
    CCCCCCCCCCCCCCCC(=O)OC[CH](CO[P](O)(=O)
    OC[CH](O)COC(=O)[CH](N)CCCCN)OC(=O)CCCCC
    CCC=CCCCCCCCC    		 [(2R)-1-[[(2R)-3-[(2S)-2,6-bis(azanyl)hexanoyl]oxy-2-oxidanyl-propoxy]-oxidanyl-phosphoryl]oxy-3-hexadecanoyloxy-propan-2-yl] (E)-octadec-9-enoate
    1855
    1K2    		 1 C24 H20 Cl N3 O2 InChI=1S/C24H20ClN3O2/c25
    -19-9-15(14-30-20-11-17-6
    -7-26-23(17)27-13-20)8-18
    (10-19)24(29)28-22-12-21(
    22)16-4-2-1-3-5-16/h1-11,
    13,21-22H,12,14H2,(H,26,2
    7)(H,28,29)/t21-,22+/m0/s
    1;
    GICBMJSVILMECB-FCHUYYIVSA-N    		 c1ccc(cc1)[C@@H]2C[C@H]2NC(=O)c3cc(cc(c3
    )Cl)COc4cc5cc[nH]c5nc4; Clc1cc(COc2cnc3[
    nH]ccc3c2)cc(c1)C(=O)N[C@@H]4C[C@H]4c5cc
    ccc5; c1ccc(cc1)C2CC2NC(=O)c3cc(cc(c3)Cl
    )COc4cc5cc[nH]c5nc4; Clc1cc(COc2cnc3[nH]
    ccc3c2)cc(c1)C(=O)N[CH]4C[CH]4c5ccccc5;
    O=C(NC1CC1c1ccccc1)c1cc(cc(Cl)c1)COc1cc2
    cc[NH]c2nc1    		 3-chloro-N-[(1R,2S)-2-phenylcyclopropyl]-5-{[(1H-pyrrolo[2,3-b]pyridin-5-yl)oxy]methyl}benzamide
    1856
    1K3
    CHEMBL2414544
    ZINC000095921398    		 1 C24 H26 N6 O InChI=1S/C24H26N6O/c1-28-
    14-16-29(17-15-28)20-10-8
    -19(9-11-20)25-24-26-23-5
    -3-4-22(30(23)27-24)18-6-
    12-21(31-2)13-7-18/h3-13H
    ,14-17H2,1-2H3,(H,25,27);
    DPVQBIWIVWTDRV-UHFFFAOYSA-N    		 COc1ccc(cc1)c2cccc3nc(Nc4ccc(cc4)N5CCN(C
    )CC5)nn23; CN1CCN(CC1)c2ccc(cc2)Nc3nc4cc
    cc(n4n3)c5ccc(cc5)OC; n2c5cccc(c1ccc(OC)
    cc1)n5nc2Nc4ccc(N3CCN(C)CC3)cc4    		 5-(4-methoxyphenyl)-N-[4-(4-methylpiperazin-1-yl)phenyl][1,2,4]triazolo[1,5-a]pyridin-2-amine
    1857
    1K4    		 1 C14 H27 N O4 InChI=1S/C14H27NO4/c1-2-3
    -4-5-6-7-8-9-13(17)15-12(
    10-11-16)14(18)19/h12,16H
    ,2-11H2,1H3,(H,15,17)(H,1
    8,19)/t12-/m0/s1;
    SRVJGOTYLHNRPN-LBPRGKRZSA-N    		 CCCCCCCCCC(=O)NC(CCO)C(=O)O; CCCCCCCCCC(
    =O)N[C@@H](CCO)C(O)=O; O=C(NC(C(=O)O)CCO
    )CCCCCCCCC; CCCCCCCCCC(=O)N[CH](CCO)C(O)
    =O; CCCCCCCCCC(=O)N[C@@H](CCO)C(=O)O    		 N-decanoyl-L-homoserine
    1858
    1K5
    CHEMBL1569545
    DB13674
    ZINC000003878688    		 4 C15 H11 N O3 InChI=1S/C15H11NO3/c17-14
    (18)9-16-12-7-3-1-5-10(12
    )15(19)11-6-2-4-8-13(11)1
    6/h1-8H,9H2,(H,17,18);
    UOMKBIIXHQIERR-UHFFFAOYSA-N    		 OC(=O)CN1c2ccccc2C(=O)c3ccccc13; c1ccc2c
    (c1)C(=O)c3ccccc3N2CC(=O)O; O=C(O)CN3c1c
    cccc1C(=O)c2c3cccc2    		 (9-oxoacridin-10(9H)-yl)acetic acid
    1859
    1K6
    ZINC000098207981    		 0 C8 H14 O4 InChI=1S/C8H14O4/c1-3-5(2
    )6(4-9)7(10)8(11)12/h4-7,
    10H,3H2,1-2H3,(H,11,12)/t
    5-,6-,7+/m0/s1;
    XJNPFECBRCIGIN-LYFYHCNISA-N    		 CC[CH](C)[CH](C=O)[CH](O)C(O)=O; CC[C@H]
    (C)[C@H](C=O)[C@@H](O)C(O)=O; O=C(O)C(O)
    C(C=O)C(CC)C; CC[C@H](C)[C@H](C=O)[C@H](
    C(=O)O)O; CCC(C)C(C=O)C(C(=O)O)O    		 (2R,3S,4S)-3-formyl-2-hydroxy-4-methylhexanoic acid
    1860
    1K7
    ZINC000098207982    		 0 C13 H20 N2 InChI=1S/C13H20N2/c14-12(
    8-11-9-13(11)15)7-6-10-4-
    2-1-3-5-10/h1-5,11-13H,6-
    9,14-15H2/t11-,12-,13+/m1
    /s1;
    DRGBFDMHSWJTDJ-UPJWGTAASA-N    		 N[C@H](CCc1ccccc1)C[C@@H]2C[C@@H]2N; c1c
    cc(cc1)CC[C@H](C[C@@H]2C[C@@H]2N)N; N[CH
    ](CCc1ccccc1)C[CH]2C[CH]2N; c1ccc(cc1)CC
    C(CC2CC2N)N    		 (1S,2S)-2-[(2R)-2-azanyl-4-phenyl-butyl]cyclopropan-1-amine
    1861
    1K8    		 5 C13 H14 Cl N3 InChI=1S/C13H14ClN3/c14-1
    1-9-10-3-1-2-4-12(10)16-1
    3(11)17-7-5-15-6-8-17/h1-
    4,9,15H,5-8H2;
    JJZVQFQJCHXCFQ-UHFFFAOYSA-N    		 c1ccc2c(c1)cc(c(n2)N3CCNCC3)Cl; Clc1cc2c
    cccc2nc1N3CCNCC3    		 3-chloranyl-2-piperazin-1-yl-quinoline;
    BDM88855;
    153987774
    1862
    1K9
    CHEMBL3392845
    ZINC000095803998    		 2 C21 H18 F3 N3 O3 S2 InChI=1S/C21H18F3N3O3S2/c
    22-21(23,24)14-2-1-3-16(1
    0-14)25-20(28)26-19-11-17
    (32(29,30)27-15-4-5-15)6-
    7-18(19)13-8-9-31-12-13/h
    1-3,6-12,15,27H,4-5H2,(H2
    ,25,26,28);
    CCAWRGNYALGPQH-UHFFFAOYSA-N    		 c1cc(cc(c1)NC(=O)Nc2cc(ccc2c3ccsc3)S(=O)
    (=O)NC4CC4)C(F)(F)F; FC(F)(F)c1cccc(NC(=
    O)Nc2cc(ccc2c3cscc3)[S](=O)(=O)NC4CC4)c1    		 1-[5-(cyclopropylsulfamoyl)-2-thiophen-3-yl-phenyl]-3-[3-(trifluoromethyl)phenyl]urea
    1863
    1KA
    ZINC000005113639    		 7 C4 H8 O3 InChI=1S/C4H8O3/c5-1-3-7-
    4-2-6/h1,6H,2-4H2;
    DSGGHBUAHUMMHN-UHFFFAOYSA-N    		 C(COCC=O)O; O=CCOCCO; OCCOCC=O (2-hydroxyethoxy)acetaldehyde
    1864
    1KC
    ZINC000098207983    		 0 C8 H14 O3 S InChI=1S/C8H14O3S/c1-12-5
    -3-2-4-7(9)6-8(10)11/h2,4
    ,7,9H,3,5-6H2,1H3,(H,10,1
    1)/b4-2-/t7-/m1/s1;
    XJDXZZBSTXLALG-DQZUBPPWSA-N    		 CSCC\C=C/[C@@H](O)CC(O)=O; CSCCC=CC(CC(=
    O)O)O; CSCCC=C[C@H](CC(=O)O)O; CSCCC=C[C
    H](O)CC(O)=O    		 (3S)-7-methylsulfanyl-3-oxidanyl-hept-4-enoic acid
    1865
    1KD
    CHEMBL13817
    DB18214
    ZINC000001543181    		 1 C27 H36 N4 O5 S InChI=1S/C27H36N4O5S/c1-2
    6(2,28)25(33)29-22(18-36-
    17-20-9-5-4-6-10-20)24(32
    )30-15-13-27(14-16-30)19-
    31(37(3,34)35)23-12-8-7-1
    1-21(23)27/h4-12,22H,13-1
    9,28H2,1-3H3,(H,29,33)/t2
    2-/m1/s1;
    UMUPQWIGCOZEOY-JOCHJYFZSA-N    		 CC(C)(N)C(=O)N[C@H](COCc1ccccc1)C(=O)N2C
    CC3(CC2)CN(c4ccccc34)[S](C)(=O)=O; CC(C)
    (N)C(=O)N[CH](COCc1ccccc1)C(=O)N2CCC3(CC
    2)CN(c4ccccc34)[S](C)(=O)=O; CC(C)(N)C(=
    O)NC(COCc1ccccc1)C(=O)N1CCC2(CC1)CN(c1cc
    ccc12)S(C)(=O)=O; CC(C)(C(=O)N[C@H](COCc
    1ccccc1)C(=O)N2CCC3(CC2)CN(c4c3cccc4)S(=
    O)(=O)C)N; CC(C)(C(=O)NC(COCc1ccccc1)C(=
    O)N2CCC3(CC2)CN(c4c3cccc4)S(=O)(=O)C)N    		 1-(methanesulfonyl)-1'-(2-methyl-L-alanyl-O-benzyl-D-seryl)-1,2-dihydrospiro[indole-3,4'-piperidine]
    1866
    1KE    		 1 C9 H11 Cl I N3 InChI=1S/C9H11ClIN3/c10-8
    -5-7(11)6-13-9(8)14-3-1-1
    2-2-4-14/h5-6,12H,1-4H2;
    KNESUARQWHBJBR-UHFFFAOYSA-N    		 c1c(cnc(c1Cl)N2CCNCC2)I; Clc1cc(I)cnc1N2
    CCNCC2    		 1-(3-chloranyl-5-iodanyl-pyridin-2-yl)piperazine;
    BDM88832
    1867
    1KF
    CHEMBL5095171
    DB16906    		 2 C25 H27 F3 N2 O3 InChI=1S/C25H27F3N2O3/c1-
    17(14-23(31)32)6-5-13-33-
    22-8-4-3-7-20(22)16-30-18
    (2)15-29-24(30)19-9-11-21
    (12-10-19)25(26,27)28/h3-
    4,7-12,15,17H,5-6,13-14,1
    6H2,1-2H3,(H,31,32)/t17-/
    m1/s1;
    FMOPHFSPINWSOV-QGZVFWFLSA-N    		 Cc1cnc(n1Cc2ccccc2OCCC[C@@H](C)CC(=O)O)c
    3ccc(cc3)C(F)(F)F; C[C@H](CCCOc1ccccc1Cn
    2c(C)cnc2c3ccc(cc3)C(F)(F)F)CC(O)=O; C[C
    H](CCCOc1ccccc1Cn2c(C)cnc2c3ccc(cc3)C(F)
    (F)F)CC(O)=O; Cc1cnc(n1Cc2ccccc2OCCCC(C)
    CC(=O)O)c3ccc(cc3)C(F)(F)F    		 (3R)-3-methyl-6-[2-[[5-methyl-2-[4-(trifluoromethyl)phenyl]imidazol-1-yl]methyl]phenoxy]hexanoic acid
    1868
    1KG
    ZINC000098207985    		 2 C30 H48 O4 InChI=1S/C30H48O4/c1-6-27
    (32)33-17-18(2)7-10-25-19
    (3)28-26(34-25)16-24-22-9
    -8-20-15-21(31)11-13-29(2
    0,4)23(22)12-14-30(24,28)
    5/h8,18-19,21-26,28,31H,6
    -7,9-17H2,1-5H3/t18-,19-,
    21+,22-,23+,24+,25-,26+,2
    8+,29+,30+/m1/s1;
    LPEDPXMEGSUFII-ORSAPSQYSA-N    		 CCC(=O)OC[C@H](C)CC[C@H]1O[C@H]2C[C@H]3[
    C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4CC[
    C@]3(C)[C@H]2[C@@H]1C; CCC(=O)OCC(C)CCC1
    C(C2C(O1)CC3C2(CCC4C3CC=C5C4(CCC(C5)O)C)
    C)C; O=C(OCC(C)CCC5OC4C(C3(C(C1C(C2(C(=C
    C1)CC(O)CC2)C)CC3)C4)C)C5C)CC; CCC(=O)OC
    [CH](C)CC[CH]1O[CH]2C[CH]3[CH]4CC=C5C[CH
    ](O)CC[C]5(C)[CH]4CC[C]3(C)[CH]2[CH]1C;
    CCC(=O)OC[C@H](C)CC[C@@H]1[C@H]([C@H]2[C
    @@H](O1)C[C@@H]3[C@@]2(CC[C@H]4[C@H]3CC=
    C5[C@@]4(CC[C@@H](C5)O)C)C)C    		 (3beta,9beta,22R,25R)-3-hydroxyfurost-5-en-27-yl propanoate
    1869
    1KH    		 1 C5 H13 As O8 InChI=1S/C5H13AsO8/c7-2(1
    -6(12,13)14)3(8)4(9)5(10)
    11/h2-5,7-11H,1H2,(H2,12,
    13,14)/t2-,3+,4-/m1/s1;
    MSQKZAOQSOMILW-FLRLBIABSA-N    		 OC(O)[CH](O)[CH](O)[CH](O)C[As](O)(O)=O;
    C(C(C(C(C(O)O)O)O)O)[As](=O)(O)O; OC(O)
    [C@H](O)[C@@H](O)[C@H](O)C[As](O)(O)=O;
    C([C@H]([C@@H]([C@H](C(O)O)O)O)O)[As](=O
    )(O)O    		 arsenoribose
    1870
    1KI    		 71 C21 H22 Br F N2 O2 S InChI=1S/C21H22BrFN2O2S/c
    1-14-11-17-20(13-18(14)25
    (2)8-10-27-9-7-23)28-21(2
    4-17)6-4-15-3-5-19(26)16(
    22)12-15/h3-6,11-13,26H,7
    -10H2,1-2H3/b6-4+;
    DNIUWFPIILLQAU-GQCTYLIASA-N    		 CN(CCOCCF)c1cc2sc(C=Cc3ccc(O)c(Br)c3)nc2
    cc1C; Cc1cc2c(cc1N(C)CCOCCF)sc(n2)/C=C/c
    3ccc(c(c3)Br)O; Cc1cc2c(cc1N(C)CCOCCF)sc
    (n2)C=Cc3ccc(c(c3)Br)O; CN(CCOCCF)c1cc2s
    c(\C=C\c3ccc(O)c(Br)c3)nc2cc1C    		 2-bromanyl-4-[(~{E})-2-[6-[2-(2-fluoranylethoxy)ethyl-methyl-amino]-5-methyl-1,3-benzothiazol-2-yl]ethenyl]phenol
    1871
    1KJ
    CHEMBL444710
    ZINC000036459648    		 2 C7 H16 N4 O3 InChI=1S/C7H16N4O3/c1-14-
    11-7(9)10-4-2-3-5(8)6(12)
    13/h5H,2-4,8H2,1H3,(H,12,
    13)(H3,9,10,11)/t5-/m0/s1;
    FRTXFDDNHUEGNE-YFKPBYRVSA-N    		 [H]/N=C(\NCCC[C@@H](C(=O)O)N)/NOC; CONC(
    =N)NCCC[C@H](N)C(O)=O; CONC(=N)NCCC[CH](
    N)C(O)=O; CONC(=N)NCCCC(C(=O)O)N; O=C(O)
    C(N)CCCNC(=[N@H])NOC    		 N~5~-(N-methoxycarbamimidoyl)-L-ornithine
    1872
    1KK    		 1 C11 H16 N5 O6 P InChI=1S/C11H16N5O6P/c12-
    9-8-10(14-5-13-9)16(6-15-
    8)2-1-3-22-7(11(17)18)4-2
    3(19,20)21/h5-7H,1-4H2,(H
    ,17,18)(H2,12,13,14)(H2,1
    9,20,21)/t7-/m1/s1;
    XOIURUPPHSOSSY-SSDOTTSWSA-N    		 c1nc(c2c(n1)n(cn2)CCCO[C@H](CP(=O)(O)O)C
    (=O)O)N; Nc1ncnc2n(CCCO[CH](C[P](O)(O)=O
    )C(O)=O)cnc12; Nc1ncnc2n(CCCO[C@H](C[P](
    O)(O)=O)C(O)=O)cnc12; c1nc(c2c(n1)n(cn2)
    CCCOC(CP(=O)(O)O)C(=O)O)N    		 (S)-2-(3-(6-amino-9H-purin-9-yl)propoxy)-3-phosphonopropanoic acid
    1873
    1KL
    ZINC000584904654    		 1 C24 H23 N3 O4 S InChI=1S/C24H23N3O4S/c1-2
    4(2,3)16-7-9-17(10-8-16)2
    6-21(29)15-5-11-18(12-6-1
    5)27-20(28)14-32-22(27)19
    (13-25)23(30)31-4/h5-12H,
    14H2,1-4H3,(H,26,29)/b22-
    19-;
    JBCLOAAJLMUGLP-QOCHGBHMSA-N    		 CC(C)(C)c1ccc(cc1)NC(=O)c2ccc(cc2)N\3C(=
    O)CS/C3=C(/C#N)\C(=O)OC; COC(=O)C(C#N)=C
    1SCC(=O)N1c2ccc(cc2)C(=O)Nc3ccc(cc3)C(C)
    (C)C; CC(C)(C)c1ccc(cc1)NC(=O)c2ccc(cc2)
    N3C(=O)CSC3=C(C#N)C(=O)OC; COC(=O)C(/C#N
    )=C/1SCC(=O)N/1c2ccc(cc2)C(=O)Nc3ccc(cc3
    )C(C)(C)C; C(\C(=O)OC)(C#N)=C1\SCC(N1c2c
    cc(cc2)C(Nc3ccc(cc3)C(C)(C)C)=O)=O    		 methyl (2Z)-(3-{4-[(4-tert-butylphenyl)carbamoyl]phenyl}-4-oxo-1,3-thiazolidin-2-ylidene)(cyano)acetate
    1874
    1KM
    ZINC000038955279    		 8 C6 H14 N O6 P S InChI=1S/C6H14NO6PS/c1-3(
    8)6(14(11,12)13)15-2-4(7)
    5(9)10/h3-4,6,8H,2,7H2,1H
    3,(H,9,10)(H2,11,12,13)/t
    3-,4-,6+/m0/s1;
    ACZNEKUZDVGTFM-RVJQKOHUSA-N    		 C[C@@H]([C@H](P(=O)(O)O)SC[C@@H](C(=O)O)
    N)O; CC(C(P(=O)(O)O)SCC(C(=O)O)N)O; C[C@
    H](O)[C@@H](SC[C@H](N)C(O)=O)[P](O)(O)=O
    ; C[CH](O)[CH](SC[CH](N)C(O)=O)[P](O)(O)
    =O    		 (2R)-2-azanyl-3-[(1R,2S)-2-oxidanyl-1-phosphono-propyl]sulfanyl-propanoic acid
    1875
    1KN
    ZINC000095921319    		 2 C12 H17 N O3 InChI=1S/C12H17NO3/c1-7-1
    1(14)12(15)10(13-7)8-3-5-
    9(16-2)6-4-8/h3-7,10-15H,
    1-2H3/t7-,10-,11+,12-/m0/
    s1;
    RMKWLQBEDHKISQ-VKZDFBPFSA-N    		 C[C@H]1[C@H]([C@H]([C@@H](N1)c2ccc(cc2)O
    C)O)O; OC2C(c1ccc(OC)cc1)NC(C)C2O; CC1C(
    C(C(N1)c2ccc(cc2)OC)O)O; COc1ccc(cc1)[CH
    ]2N[CH](C)[CH](O)[CH]2O; COc1ccc(cc1)[C@
    @H]2N[C@@H](C)[C@@H](O)[C@H]2O    		 (2S,3S,4R,5S)-2-(4-methoxyphenyl)-5-methylpyrrolidine-3,4-diol;
    N-desmethyl-4-epi-(+)-Codonopsinine
    1876
    1KO
    CHEMBL2381611
    ZINC000095920753    		 1 C18 H19 Cl N6 O InChI=1S/C18H19ClN6O/c19-
    12-5-3-11(4-6-12)15-10-25
    -17(24-15)14(9-22-18(25)1
    6(20)26)23-13-2-1-7-21-8-
    13/h3-6,9-10,13,21,23H,1-
    2,7-8H2,(H2,20,26)/t13-/m
    0/s1;
    VUQDZGWRLHHYTB-ZDUSSCGKSA-N    		 c1cc(ccc1c2cn3c(n2)c(cnc3C(=O)N)NC4CCCNC
    4)Cl; NC(=O)c1ncc(N[C@H]2CCCNC2)c3nc(cn1
    3)c4ccc(Cl)cc4; NC(=O)c1ncc(N[CH]2CCCNC2
    )c3nc(cn13)c4ccc(Cl)cc4; c1cc(ccc1c2cn3c
    (n2)c(cnc3C(=O)N)N[C@H]4CCCNC4)Cl; Clc4c
    cc(c1nc2c(cnc(C(=O)N)n2c1)NC3CCCNC3)cc4    		 2-(4-chlorophenyl)-8-[(3S)-piperidin-3-ylamino]imidazo[1,2-c]pyrimidine-5-carboxamide
    1877
    1KP
    CHEMBL499968
    ZINC000013829418    		 6 C8 H4 Cl2 N2 O2 InChI=1S/C8H4Cl2N2O2/c9-4
    -2-1-3-6(5(4)10)11-8(13)7
    (3)12-14/h1-2,14H,(H,11,1
    2,13);
    CVOUSAVHMDXCKG-UHFFFAOYSA-N    		 Clc1ccc\2c(c1Cl)NC(=O)C/2=N\O; c1cc(c(c2
    c1C(=NO)C(=O)N2)Cl)Cl; ON=C1C(=O)Nc2c(Cl
    )c(Cl)ccc12; O\N=C/1C(=O)Nc2c(Cl)c(Cl)cc
    c/12    		 (3E)-6,7-dichloro-3-(hydroxyimino)-1,3-dihydro-2H-indol-2-one
    1878
    1KQ
    CHEMBL3287218
    DB14870
    ZINC000072317087    		 2 C29 H32 N6 O S InChI=1S/C29H32N6OS/c1-19
    -11-25(31-18-30-19)22-3-5
    -24-21(12-22)4-6-26(24)35
    -16-29(17-35)7-9-33(10-8-
    29)27(36)13-23-15-34-14-2
    0(2)37-28(34)32-23/h3,5,1
    1-12,14-15,18,26H,4,6-10,
    13,16-17H2,1-2H3/t26-/m1/
    s1;
    ZIUDADZJCKGWKR-AREMUKBSSA-N    		 Cc1cc(ncn1)c2ccc3c(c2)CCC3N4CC5(C4)CCN(C
    C5)C(=O)Cc6cn7cc(sc7n6)C; Cc1cc(ncn1)c2c
    cc3c(c2)CC[C@H]3N4CC5(C4)CCN(CC5)C(=O)Cc
    6cn7cc(sc7n6)C; Cc1sc2nc(CC(=O)N3CCC4(CC
    3)CN(C4)[CH]5CCc6cc(ccc56)c7cc(C)ncn7)cn
    2c1; Cc1sc2nc(CC(=O)N3CCC4(CC3)CN(C4)[C@
    @H]5CCc6cc(ccc56)c7cc(C)ncn7)cn2c1    		 2-(2-methylimidazo[2,1-b][1,3]thiazol-6-yl)-1-[2-[(1R)-5-(6-methylpyrimidin-4-yl)-2,3-dihydro-1H-inden-1-yl]-2,7-diazaspiro[3.5]nonan-7-yl]ethanone
    1879
    1KR
    ZINC000098207986    		 2 C32 H43 N3 O6 InChI=1S/C32H43N3O6/c1-4-
    21(2)27(19-36)29(37)31(39
    )35-28-18-25(28)17-26(16-
    15-23-11-7-5-8-12-23)34-3
    0(38)22(3)33-32(40)41-20-
    24-13-9-6-10-14-24/h5-14,
    19,21-22,25-29,37H,4,15-1
    8,20H2,1-3H3,(H,33,40)(H,
    34,38)(H,35,39)/t21-,22-,
    25+,26+,27-,28-,29+/m0/s1;
    BJVKWRUSMPCCJX-WILFWELSSA-N    		 CC[CH](C)[CH](C=O)[CH](O)C(=O)N[CH]1C[CH
    ]1C[CH](CCc2ccccc2)NC(=O)[CH](C)NC(=O)OC
    c3ccccc3; CCC(C)C(C=O)C(C(=O)NC1CC1CC(CC
    c2ccccc2)NC(=O)C(C)NC(=O)OCc3ccccc3)O; C
    C[C@H](C)[C@H](C=O)[C@H](C(=O)N[C@H]1C[C
    @H]1C[C@@H](CCc2ccccc2)NC(=O)[C@H](C)NC(
    =O)OCc3ccccc3)O; CC[C@H](C)[C@H](C=O)[C@
    @H](O)C(=O)N[C@H]1C[C@H]1C[C@@H](CCc2ccc
    cc2)NC(=O)[C@H](C)NC(=O)OCc3ccccc3; O=C(
    NC3CC3CC(NC(=O)C(NC(=O)OCc1ccccc1)C)CCc2
    ccccc2)C(O)C(C=O)C(C)CC    		 benzyl [(2S)-1-({(2R)-1-[(1S,2S)-2-{[(2R,3S,4S)-3-formyl-2-hydroxy-4-methylhexanoyl]amino}cyclopropyl]-4-phenylbutan-2-yl}amino)-1-oxopropan-2-yl]carbamate
    1880
    1KS
    CHEMBL2142592
    DB12550
    ZINC000068247898    		 2 C26 H24 F4 N6 O InChI=1S/C26H24F4N6O/c1-3
    4(25(37)20-8-7-16(27)15-2
    1(20)26(28,29)30)17-10-13
    -36(14-11-17)24-19-6-4-3-
    5-18(19)23(32-33-24)22-9-
    12-31-35(22)2/h3-9,12,15,
    17H,10-11,13-14H2,1-2H3;
    SZBGQDXLNMELTB-UHFFFAOYSA-N    		 FC(F)(F)c1cc(F)ccc1C(=O)N(C)C5CCN(c4nnc(
    c2ccnn2C)c3ccccc34)CC5; Cn1nccc1c2nnc(N3
    CCC(CC3)N(C)C(=O)c4ccc(F)cc4C(F)(F)F)c5c
    cccc25; Cn1c(ccn1)c2c3ccccc3c(nn2)N4CCC(
    CC4)N(C)C(=O)c5ccc(cc5C(F)(F)F)F    		 4-fluoro-N-methyl-N-{1-[4-(1-methyl-1H-pyrazol-5-yl)phthalazin-1-yl]piperidin-4-yl}-2-(trifluoromethyl)benzamide
    1881
    1KT
    ZINC000035803180    		 1 C28 H32 N2 O8 InChI=1S/C28H32N2O8/c1-34
    -17-11-15-9-10-29-24(23(1
    5)20(14-17)35-2)18-7-6-8-
    19(27(29)32)30(18)28(33)2
    5(31)16-12-21(36-3)26(38-
    5)22(13-16)37-4/h11-14,18
    -19,24H,6-10H2,1-5H3/t18-
    ,19+,24+/m1/s1;
    ODLXCGSAEOWAKV-IMWIBFENSA-N    		 COc1cc2CCN3[C@@H]([C@H]4CCC[C@H](N4C(=O)
    C(=O)c5cc(OC)c(OC)c(OC)c5)C3=O)c2c(OC)c1
    ; COc1cc2CCN3[CH]([CH]4CCC[CH](N4C(=O)C(
    =O)c5cc(OC)c(OC)c(OC)c5)C3=O)c2c(OC)c1;
    O=C(c1cc(OC)c(OC)c(OC)c1)C(=O)N3C4C5c2c(
    OC)cc(OC)cc2CCN5C(=O)C3CCC4; COc1cc2c(c(
    c1)OC)[C@@H]3[C@H]4CCC[C@H](N4C(=O)C(=O)
    c5cc(c(c(c5)OC)OC)OC)C(=O)N3CC2; COc1cc2
    c(c(c1)OC)C3C4CCCC(N4C(=O)C(=O)c5cc(c(c(
    c5)OC)OC)OC)C(=O)N3CC2    		 1-[(9S,13R,13aR)-1,3-dimethoxy-8-oxo-5,8,9,10,11,12,13,13a-octahydro-6H-9,13-epiminoazocino[2,1-a]isoquinolin-14-yl]-2-(3,4,5-trimethoxyphenyl)ethane-1,2-dione
    1882
    1KU
    ZINC000095602905    		 1 C25 H29 N3 O6 S2 InChI=1S/C25H29N3O6S2/c1-
    32-22-9-6-18(14-23(22)33-
    2)34-13-12-27-11-10-17-4-
    3-5-21(25(27)29)28(17)36(
    30,31)19-7-8-20-24(15-19)
    35-16-26-20/h6-9,14-17,21
    H,3-5,10-13H2,1-2H3/t17-,
    21+/m1/s1;
    TYHBYWWSKXMBHC-UTKZUKDTSA-N    		 O=C2N(CCOc1ccc(OC)c(OC)c1)CCC3N(C2CCC3)S
    (=O)(=O)c4ccc5ncsc5c4; COc1ccc(cc1OC)OCC
    N2CC[C@H]3CCC[C@@H](C2=O)[N@@]3S(=O)(=O)
    c4ccc5c(c4)scn5; COc1ccc(OCCN2CC[CH]3CCC
    [CH](N3[S](=O)(=O)c4ccc5ncsc5c4)C2=O)cc1
    OC; COc1ccc(OCCN2CC[C@H]3CCC[C@H](N3[S](
    =O)(=O)c4ccc5ncsc5c4)C2=O)cc1OC; COc1ccc
    (cc1OC)OCCN2CCC3CCCC(C2=O)N3S(=O)(=O)c4c
    cc5c(c4)scn5    		 (1S,6R)-10-(1,3-benzothiazol-6-ylsulfonyl)-3-[2-(3,4-dimethoxyphenoxy)ethyl]-3,10-diazabicyclo[4.3.1]decan-2-one
    1883
    1KV
    ZINC000095921293    		 2 C22 H33 N3 O5 InChI=1S/C22H33N3O5/c1-27
    -17-4-6-19(28-2)18(12-17)
    23-22(26)14-25-9-7-24(8-1
    0-25)13-16-3-5-20-21(11-1
    6)30-15-29-20/h3,5,11,17-
    19H,4,6-10,12-15H2,1-2H3,
    (H,23,26)/t17-,18+,19+/m1
    /s1;
    AOKPSAUXHJHABU-QYZOEREBSA-N    		 CO[CH]1CC[CH](OC)[CH](C1)NC(=O)CN2CCN(CC
    2)Cc3ccc4OCOc4c3; CO[C@@H]1CC[C@H](OC)[C
    @H](C1)NC(=O)CN2CCN(CC2)Cc3ccc4OCOc4c3;
    COC1CCC(C(C1)NC(=O)CN2CCN(CC2)Cc3ccc4c(c
    3)OCO4)OC; CO[C@@H]1CC[C@@H]([C@H](C1)NC
    (=O)CN2CCN(CC2)Cc3ccc4c(c3)OCO4)OC; O=C(
    NC1CC(OC)CCC1OC)CN2CCN(CC2)Cc3ccc4OCOc4c
    3    		 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-[(1S,2S,5S)-2,5-dimethoxycyclohexyl]acetamide
    1884
    1KW    		 2 C2 B10 InChI=1S/C2B10/c1-2-3(1)5
    (1)6(1)4(1,2)8(2)7(2,3)9(
    3,5)11(5,6)10(4,6,8)12(7,
    8,9)11;
    FSDIYNDXPIJEFP-UHFFFAOYSA-N    		 [B]1234[B]567[B]189[B]2%10%11[B]3%12%13[
    B]45%14[B]6%15%16[B]78%17[B]9%10%18[C]%1
    1%12%19[B]%13%14%15[C]%16%17%18%19; B123
    4B567B189B212B33%10B454B656B787B911C232B
    4%105C7612    		 ortho-carborane
    1885
    1KX
    CHEMBL1380
    DB01048
    ZINC000002015928    		 6 C14 H18 N6 O InChI=1S/C14H18N6O/c15-14
    -18-12(17-9-2-3-9)11-13(1
    9-14)20(7-16-11)10-4-1-8(
    5-10)6-21/h1,4,7-10,21H,2
    -3,5-6H2,(H3,15,17,18,19)
    /t8-,10+/m1/s1;
    MCGSCOLBFJQGHM-SCZZXKLOSA-N    		 c1nc2c(nc(nc2n1C3CC(C=C3)CO)N)NC4CC4; Nc
    1nc(NC2CC2)c3ncn([CH]4C[CH](CO)C=C4)c3n1
    ; n1c(c2ncn(c2nc1N)C3C=CC(CO)C3)NC4CC4;
    c1nc2c(nc(nc2n1[C@@H]3C[C@@H](C=C3)CO)N)
    NC4CC4; Nc1nc(NC2CC2)c3ncn([C@@H]4C[C@H]
    (CO)C=C4)c3n1    		 {(1S,4R)-4-[2-amino-6-(cyclopropylamino)-9H-purin-9-yl]cyclopent-2-en-1-yl}methanol;
    Abacavir
    1886
    1KY
    ZINC000095605349    		 1 C24 H27 N3 O7 S2 InChI=1S/C24H27N3O7S2/c1-
    32-20-9-6-16(12-21(20)33-
    2)34-11-10-26-14-15-4-3-5
    -19(23(26)28)27(15)36(30,
    31)17-7-8-18-22(13-17)35-
    24(29)25-18/h6-9,12-13,15
    ,19H,3-5,10-11,14H2,1-2H3
    ,(H,25,29)/t15-,19+/m1/s1;
    VTROBZZFTVMDIJ-BEFAXECRSA-N    		 COc1ccc(OCCN2C[CH]3CCC[CH](N3[S](=O)(=O)
    c4ccc5NC(=O)Sc5c4)C2=O)cc1OC; COc1ccc(OC
    CN2C[C@H]3CCC[C@H](N3[S](=O)(=O)c4ccc5NC
    (=O)Sc5c4)C2=O)cc1OC; O=C2N(CCOc1ccc(OC)
    c(OC)c1)CC3N(C2CCC3)S(=O)(=O)c5ccc4c(SC(
    =O)N4)c5; COc1ccc(cc1OC)OCCN2CC3CCCC(C2=
    O)N3S(=O)(=O)c4ccc5c(c4)SC(=O)N5; COc1cc
    c(cc1OC)OCCN2C[C@H]3CCC[C@@H](C2=O)[N@@]
    3S(=O)(=O)c4ccc5c(c4)SC(=O)N5    		 6-({(1S,5R)-3-[2-(3,4-dimethoxyphenoxy)ethyl]-2-oxo-3,9-diazabicyclo[3.3.1]non-9-yl}sulfonyl)-1,3-benzothiazol-2(3H)-one
    1887
    1KZ
    ZINC000095602487    		 1 C23 H26 N2 O8 S2 InChI=1S/C23H26N2O8S2/c1-
    30-19-9-6-15(13-20(19)31-
    2)32-11-12-33-22(26)18-5-
    3-4-10-25(18)35(28,29)16-
    7-8-17-21(14-16)34-23(27)
    24-17/h6-9,13-14,18H,3-5,
    10-12H2,1-2H3,(H,24,27)/t
    18-/m0/s1;
    LKFOEMMDLYEDRW-SFHVURJKSA-N    		 COc1ccc(OCCOC(=O)[CH]2CCCCN2[S](=O)(=O)c
    3ccc4NC(=O)Sc4c3)cc1OC; O=C(OCCOc1ccc(OC
    )c(OC)c1)C2N(CCCC2)S(=O)(=O)c4ccc3c(SC(=
    O)N3)c4; COc1ccc(OCCOC(=O)[C@@H]2CCCCN2[
    S](=O)(=O)c3ccc4NC(=O)Sc4c3)cc1OC; COc1c
    cc(cc1OC)OCCOC(=O)C2CCCCN2S(=O)(=O)c3ccc
    4c(c3)SC(=O)N4; COc1ccc(cc1OC)OCCOC(=O)[
    C@@H]2CCCCN2S(=O)(=O)c3ccc4c(c3)SC(=O)N4    		 2-(3,4-dimethoxyphenoxy)ethyl (2S)-1-[(2-oxo-2,3-dihydro-1,3-benzothiazol-6-yl)sulfonyl]piperidine-2-carboxylate
    1888
    1L0
    CHEMBL4083673    		 2 C21 H21 F2 N5 O4 InChI=1S/C21H21F2N5O4/c1-
    27(2)16(29)6-3-11-7-14-18
    (24)17(21(31)28(32)19(14)
    25-9-11)20(30)26-10-12-4-
    5-13(22)8-15(12)23/h4-5,7
    -9,32H,3,6,10,24H2,1-2H3,
    (H,26,30);
    BZKKUHPYPOFQBB-UHFFFAOYSA-N    		 CN(C)C(=O)CCc1cnc2N(O)C(=O)C(=C(N)c2c1)C
    (=O)NCc3ccc(F)cc3F; CN(C)C(=O)CCc1cc2c(n
    c1)N(C(=O)C(=C2N)C(=O)NCc3ccc(cc3F)F)O    		 4-azanyl-~{N}-[[2,4-bis(fluoranyl)phenyl]methyl]-6-[3-(dimethylamino)-3-oxidanylidene-propyl]-1-oxidanyl-2-oxidanylidene-1,8-naphthyridine-3-carboxamide
    1889
    1L1
    ZINC000098207987    		 0 C9 H18 N2 O4 S InChI=1S/C9H18N2O4S/c10-1
    6(14,15)11-8(9(12)13)6-7-
    4-2-1-3-5-7/h7-8,11H,1-6H
    2,(H,12,13)(H2,10,14,15)/
    t8-/m1/s1;
    LHUDYJGZVNZVTM-MRVPVSSYSA-N    		 C1CCC(CC1)C[C@H](C(=O)O)NS(=O)(=O)N; N[S
    ](=O)(=O)N[C@H](CC1CCCCC1)C(O)=O; O=C(O)
    C(NS(=O)(=O)N)CC1CCCCC1; C1CCC(CC1)CC(C(
    =O)O)NS(=O)(=O)N; N[S](=O)(=O)N[CH](CC1C
    CCCC1)C(O)=O    		 3-cyclohexyl-N-sulfamoyl-D-alanine
    1890
    1L2
    ZINC000098207988    		 1 C45 H80 O10 InChI=1S/C45H80O10/c1-3-5
    -7-9-11-13-15-17-19-21-23
    -25-27-29-31-33-40(47)52-
    36-38(37-53-45-44(51)43(5
    0)42(49)39(35-46)55-45)54
    -41(48)34-32-30-28-26-24-
    22-20-18-16-14-12-10-8-6-
    4-2/h11,13,17-20,38-39,42
    -46,49-51H,3-10,12,14-16,
    21-37H2,1-2H3/b13-11-,19-
    17-,20-18-/t38-,39-,42+,4
    3+,44-,45+/m1/s1;
    WSLQQXBIZJMBGG-JQWDYJJRSA-N    		 CCCCCCCCC=CCCCCCCCC(=O)OC(COC1C(C(C(C(O1
    )CO)O)O)O)COC(=O)CCCCCCCC=CCC=CCCCCC; O=
    C(OCC(OC(=O)CCCCCCC\C=C/CCCCCCCC)COC1OC(
    C(O)C(O)C1O)CO)CCCCCCC\C=C/C\C=C/CCCCC;
    CCCCCCCCC=CCCCCCCCC(=O)O[CH](CO[CH]1O[CH
    ](CO)[CH](O)[CH](O)[CH]1O)COC(=O)CCCCCCC
    C=CCC=CCCCCC; CCCCCCCC\C=C/CCCCCCCC(=O)O
    [C@@H](CO[C@H]1O[C@H](CO)[C@H](O)[C@H](O
    )[C@H]1O)COC(=O)CCCCCCC\C=C/C/C=C\CCCCC;
    CCCCCCCC/C=C\CCCCCCCC(=O)O[C@@H](CO[C@@
    H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)
    COC(=O)CCCCCCC/C=C\C/C=C\CCCCC    		 (2S)-3-(alpha-D-galactopyranosyloxy)-2-[(9Z)-octadec-9-enoyloxy]propyl (9Z,12Z)-octadeca-9,12-dienoate;
    1-linoleoyl,2-oleoyl-3-O-(alpha-D-galactopyranosyl)-sn-glycerol
    1891
    1L3
    CHEMBL259223
    DB12148
    ZINC000003874199    		 6 C31 H40 O2 InChI=1S/C31H40O2/c1-22(2
    )12-9-13-23(3)14-10-15-24
    (4)16-11-17-25(5)20-21-27
    -26(6)30(32)28-18-7-8-19-
    29(28)31(27)33/h7-8,12,14
    ,16,18-20H,9-11,13,15,17,
    21H2,1-6H3/b23-14+,24-16+
    ,25-20+;
    DKHGMERMDICWDU-GHDNBGIDSA-N    		 CC1=C(C(=O)c2ccccc2C1=O)CC=C(C)CCC=C(C)C
    CC=C(C)CCC=C(C)C; CC(C)=CCC\C(C)=C\CCC(/
    C)=C/CCC(/C)=C/CC1=C(C)C(=O)c2ccccc2C1=O
    ; CC1=C(C(=O)c2ccccc2C1=O)C/C=C(\C)/CC/C
    =C(\C)/CC/C=C(\C)/CCC=C(C)C; CC(C)=CCCC(
    C)=CCCC(C)=CCCC(C)=CCC1=C(C)C(=O)c2ccccc
    2C1=O    		 Menaquinone-4;
    vitamin K2
    1892
    1L4
    ZINC000095920698    		 4 C23 H25 F N4 O3 S InChI=1S/C23H25FN4O3S/c24
    -21-13-19(12-18-6-7-26-15
    -20(18)21)32(30,31)27-22(
    23(29)28-8-1-2-9-28)11-16
    -4-3-5-17(10-16)14-25/h3-
    5,10,12-13,22,26-27H,1-2,
    6-9,11,15H2/t22-/m1/s1;
    HMBXWXQQVHJMOO-JOCHJYFZSA-N    		 Fc1cc(cc2CCNCc12)[S](=O)(=O)N[C@H](Cc3cc
    cc(c3)C#N)C(=O)N4CCCC4; O=C(N1CCCC1)C(NS
    (=O)(=O)c2cc3c(c(F)c2)CNCC3)Cc4cccc(C#N)
    c4; c1cc(cc(c1)C#N)C[C@H](C(=O)N2CCCC2)N
    S(=O)(=O)c3cc4c(c(c3)F)CNCC4; Fc1cc(cc2C
    CNCc12)[S](=O)(=O)N[CH](Cc3cccc(c3)C#N)C
    (=O)N4CCCC4; c1cc(cc(c1)C#N)CC(C(=O)N2CC
    CC2)NS(=O)(=O)c3cc4c(c(c3)F)CNCC4    		 N-[(2R)-3-(3-cyanophenyl)-1-oxo-1-(pyrrolidin-1-yl)propan-2-yl]-8-fluoro-1,2,3,4-tetrahydroisoquinoline-6-sulfonamide
    1893
    1L5
    ZINC000071260680    		 1 C9 H9 N O2 InChI=1S/C9H9NO2/c1-8(7-1
    0(11)12)9-5-3-2-4-6-9/h2-
    7H,1H3/b8-7+;
    KFNFMBKUWFTFAE-BQYQJAHWSA-N    		 O=N(=O)/C=C(/c1ccccc1)C; CC(=CN(=O)=O)c1
    ccccc1; CC(=C[N](=O)=O)c1ccccc1; CC(=C/[
    N](=O)=O)\c1ccccc1; C/C(=C\N(=O)=O)/c1cc
    ccc1    		 [(1E)-1-nitroprop-1-en-2-yl]benzene
    1894
    1L6
    CHEMBL2387140
    ZINC000095921182    		 4 C23 H28 N6 O2 InChI=1S/C23H28N6O2/c1-5-
    23(3,4)21-19-20(29(27-21)
    12-13-30)22(31)25-14-18(2
    6-19)16-6-8-17(9-7-16)28-
    11-10-24-15(28)2/h6-11,30
    H,5,12-14H2,1-4H3,(H,25,3
    1);
    FSYSOQAXVZSDSJ-UHFFFAOYSA-N    		 CCC(C)(C)c1nn(CCO)c2C(=O)NCC(=Nc12)c3ccc
    (cc3)n4ccnc4C; CCC(C)(C)c1c2c(n(n1)CCO)C
    (=O)NCC(=N2)c3ccc(cc3)n4ccnc4C; O=C1NCC(
    =Nc2c(nn(c12)CCO)C(C)(C)CC)c4ccc(n3ccnc3
    C)cc4    		 1-(2-hydroxyethyl)-3-(2-methylbutan-2-yl)-5-[4-(2-methyl-1H-imidazol-1-yl)phenyl]-6,7-dihydropyrazolo[4,3-e][1,4]diazepin-8(1H)-one
    1895
    1L7
    ZINC000001001398    		 1 C16 H13 N3 O InChI=1S/C16H13N3O/c17-11
    -15(10-13-6-8-18-9-7-13)1
    6(20)19-12-14-4-2-1-3-5-1
    4/h1-10H,12H2,(H,19,20)/b
    15-10+;
    JGNYTGFSGUFNSH-XNTDXEJSSA-N    		 O=C(NCc1ccccc1)C(=Cc2ccncc2)C#N; c1ccc(c
    c1)CNC(=O)/C(=C/c2ccncc2)/C#N; N#C/C(C(=
    O)NCc1ccccc1)=C\c2ccncc2; c1ccc(cc1)CNC(
    =O)C(=Cc2ccncc2)C#N; O=C(NCc1ccccc1)/C(=
    C/c2ccncc2)C#N    		 (2E)-N-benzyl-2-cyano-3-(pyridin-4-yl)prop-2-enamide
    1896
    1L8
    CHEMBL3414622
    ZINC000095920703    		 2 C23 H25 F4 N3 O3 S InChI=1S/C23H25F4N3O3S/c2
    4-20-13-18(12-16-6-7-28-1
    4-19(16)20)34(32,33)29-21
    (22(31)30-8-1-2-9-30)11-1
    5-4-3-5-17(10-15)23(25,26
    )27/h3-5,10,12-13,21,28-2
    9H,1-2,6-9,11,14H2/t21-/m
    1/s1;
    JCKGSPAAPQRPBW-OAQYLSRUSA-N    		 c1cc(cc(c1)C(F)(F)F)C[C@H](C(=O)N2CCCC2)
    NS(=O)(=O)c3cc4c(c(c3)F)CNCC4; c1cc(cc(c
    1)C(F)(F)F)CC(C(=O)N2CCCC2)NS(=O)(=O)c3c
    c4c(c(c3)F)CNCC4; Fc1cc(cc2CCNCc12)[S](=
    O)(=O)N[CH](Cc3cccc(c3)C(F)(F)F)C(=O)N4C
    CCC4; Fc1cc(cc2CCNCc12)[S](=O)(=O)N[C@H]
    (Cc3cccc(c3)C(F)(F)F)C(=O)N4CCCC4; O=C(N
    1CCCC1)C(NS(=O)(=O)c2cc3c(c(F)c2)CNCC3)C
    c4cccc(c4)C(F)(F)F    		 8-fluoro-N-{(2R)-1-oxo-1-(pyrrolidin-1-yl)-3-[3-(trifluoromethyl)phenyl]propan-2-yl}-1,2,3,4-tetrahydroisoquinoline-6-sulfonamide
    1897
    1L9
    CHEMBL3589097    		 2 C57 H103 Cl N2 O10 InChI=1S/C57H103ClN2O10/c
    1-3-5-7-9-11-13-15-17-18-
    19-20-21-22-23-24-25-26-2
    7-29-31-33-35-37-39-51(62
    )60-48(52(63)49(61)38-36-
    34-32-30-28-16-14-12-10-8
    -6-4-2)44-68-56-55(66)54(
    65)53(64)50(70-56)45-69-5
    7(67)59-47-42-40-46(58)41
    -43-47/h40-43,48-50,52-56
    ,61,63-66H,3-39,44-45H2,1
    -2H3,(H,59,67)(H,60,62)/t
    48-,49+,50+,52-,53-,54-,5
    5+,56-/m0/s1;
    MAGJZLBUXUBUBN-FNBNLLHXSA-N    		 CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[CH](CO[C
    H]1O[CH](COC(=O)Nc2ccc(Cl)cc2)[CH](O)[CH
    ](O)[CH]1O)[CH](O)[CH](O)CCCCCCCCCCCCCC;
    CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](C
    O[C@H]1O[C@H](COC(=O)Nc2ccc(Cl)cc2)[C@H]
    (O)[C@H](O)[C@H]1O)[C@H](O)[C@H](O)CCCCC
    CCCCCCCCC; CCCCCCCCCCCCCCCCCCCCCCCCCC(=O
    )NC(COC1C(C(C(C(O1)COC(=O)Nc2ccc(cc2)Cl)
    O)O)O)C(C(CCCCCCCCCCCCCC)O)O; Clc1ccc(cc
    1)NC(=O)OCC2OC(OCC(NC(=O)CCCCCCCCCCCCCCC
    CCCCCCCCCC)C(O)C(O)CCCCCCCCCCCCCC)C(O)C(
    O)C2O; CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C
    @@H](CO[C@@H]1[C@@H]([C@H]([C@H]([C@H](O
    1)COC(=O)Nc2ccc(cc2)Cl)O)O)O)[C@@H]([C@@
    H](CCCCCCCCCCCCCC)O)O    		 N-[(2S,3S,4R)-1-({6-O-[(4-chlorophenyl)carbamoyl]-alpha-D-galactopyranosyl}oxy)-3,4-dihydroxyoctadecan-2-yl]hexacosanamide
    1898
    1LA
    CHEMBL3589099
    ZINC000096095456    		 2 C56 H103 N3 O10 InChI=1S/C56H103N3O10/c1-
    3-5-7-9-11-13-15-17-18-19
    -20-21-22-23-24-25-26-27-
    29-31-33-35-37-39-50(61)5
    9-47(51(62)48(60)38-36-34
    -32-30-28-16-14-12-10-8-6
    -4-2)44-67-55-54(65)53(64
    )52(63)49(69-55)45-68-56(
    66)58-46-40-42-57-43-41-4
    6/h40-43,47-49,51-55,60,6
    2-65H,3-39,44-45H2,1-2H3,
    (H,59,61)(H,57,58,66)/t47
    -,48+,49+,51-,52-,53-,54+
    ,55-/m0/s1;
    GONJMTFPPNECAU-VEDNRHISSA-N    		 CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO
    [C@@H]1[C@@H]([C@H]([C@H]([C@H](O1)COC(=
    O)Nc2ccncc2)O)O)O)[C@@H]([C@@H](CCCCCCCC
    CCCCCC)O)O; CCCCCCCCCCCCCCCCCCCCCCCCCC(=
    O)NC(COC1C(C(C(C(O1)COC(=O)Nc2ccncc2)O)O
    )O)C(C(CCCCCCCCCCCCCC)O)O; CCCCCCCCCCCCC
    CCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1O[C@H](
    COC(=O)Nc2ccncc2)[C@H](O)[C@H](O)[C@H]1O
    )[C@H](O)[C@H](O)CCCCCCCCCCCCCC; CCCCCCC
    CCCCCCCCCCCCCCCCCCC(=O)N[CH](CO[CH]1O[CH
    ](COC(=O)Nc2ccncc2)[CH](O)[CH](O)[CH]1O)
    [CH](O)[CH](O)CCCCCCCCCCCCCC; O=C(OCC1OC
    (OCC(NC(=O)CCCCCCCCCCCCCCCCCCCCCCCCC)C(O
    )C(O)CCCCCCCCCCCCCC)C(O)C(O)C1O)Nc2ccncc
    2    		 N-[(2S,3S,4R)-3,4-dihydroxy-1-{[6-O-(pyridin-4-ylcarbamoyl)-alpha-D-galactopyranosyl]oxy}octadecan-2-yl]hexacosanamide
    1899
    1LB
    ZINC000095921345    		 1 C11 H10 N4 O InChI=1S/C11H10N4O/c12-5-
    8(11(13)16)3-7-1-2-10-9(4
    -7)6-14-15-10/h1-2,4,6,8H
    ,3H2,(H2,13,16)(H,14,15)/
    t8-/m0/s1;
    LSZLZUAHIJIGOY-QMMMGPOBSA-N    		 NC(=O)[C@@H](Cc1ccc2[nH]ncc2c1)C#N; NC(=
    O)[CH](Cc1ccc2[nH]ncc2c1)C#N; c1cc2c(cc1
    C[C@@H](C#N)C(=O)N)cn[nH]2; N#CC(C(=O)N)
    Cc1cc2c(cc1)nnc2; c1cc2c(cc1CC(C#N)C(=O)
    N)cn[nH]2    		 (2S)-2-cyano-3-(1H-indazol-5-yl)propanamide
    1900
    1LC
    ZINC000095920700    		 1 C18 H14 N4 O2 InChI=1S/C18H14N4O2/c19-9
    -13(17(20)24)8-11-3-1-4-1
    2(7-11)16(23)15-10-22-18-
    14(15)5-2-6-21-18/h1-7,10
    ,13H,8H2,(H2,20,24)(H,21,
    22)/t13-/m1/s1;
    UQJDULLQUOPWND-CYBMUJFWSA-N    		 NC(=O)[C@H](Cc1cccc(c1)C(=O)c2c[nH]c3ncc
    cc23)C#N; N#CC(C(=O)N)Cc1cccc(c1)C(=O)c3
    c2cccnc2nc3; NC(=O)[CH](Cc1cccc(c1)C(=O)
    c2c[nH]c3ncccc23)C#N; c1cc(cc(c1)C(=O)c2
    c[nH]c3c2cccn3)CC(C#N)C(=O)N; c1cc(cc(c1
    )C(=O)c2c[nH]c3c2cccn3)C[C@H](C#N)C(=O)N    		 (2R)-2-cyano-3-[3-(1H-pyrrolo[2,3-b]pyridin-3-ylcarbonyl)phenyl]propanamide
    1901
    1LD
    CHEMBL1463
    DB01099
    ZINC000000896546    		 6 C4 H4 F N3 O InChI=1S/C4H4FN3O/c5-2-1-
    7-4(9)8-3(2)6/h1H,(H3,6,7
    ,8,9);
    XRECTZIEBJDKEO-UHFFFAOYSA-N    		 C1=C(C(=NC(=O)N1)N)F; NC1=NC(=O)NC=C1F;
    FC1=CNC(=O)N=C1N    		 5-fluorocytosine;
    4-amino-5-fluoropyrimidin-2(1H)-one
    1902
    1LE
    ZINC000095920989    		 3 C24 H28 N4 O5 InChI=1S/C24H28N4O5/c1-24
    (2,13-29)26-23(30)16(12-2
    5)8-14-6-7-18-17(9-14)21(
    28-27-18)15-10-19(31-3)22
    (33-5)20(11-15)32-4/h6-7,
    9-11,16,29H,8,13H2,1-5H3,
    (H,26,30)(H,27,28)/t16-/m
    0/s1;
    ARQUOOKSSVJHHS-INIZCTEOSA-N    		 COc1cc(cc(OC)c1OC)c2n[nH]c3ccc(C[CH](C#N
    )C(=O)NC(C)(C)CO)cc23; CC(C)(CO)NC(=O)C(
    Cc1ccc2c(c1)c(n[nH]2)c3cc(c(c(c3)OC)OC)O
    C)C#N; COc1cc(cc(OC)c1OC)c2n[nH]c3ccc(C[
    C@@H](C#N)C(=O)NC(C)(C)CO)cc23; CC(C)(CO
    )NC(=O)[C@@H](Cc1ccc2c(c1)c(n[nH]2)c3cc(
    c(c(c3)OC)OC)OC)C#N; N#CC(C(=O)NC(C)(C)C
    O)Cc1cc2c(cc1)nnc2c3cc(OC)c(OC)c(OC)c3    		 (2S)-2-cyano-N-(1-hydroxy-2-methylpropan-2-yl)-3-[3-(3,4,5-trimethoxyphenyl)-1H-indazol-5-yl]propanamide
    1903
    1LF
    CHEMBL2392714
    ZINC000095921167    		 1 C19 H23 F3 N6 O InChI=1S/C19H23F3N6O/c1-1
    2-25-17(23-2)27-18(26-12)
    28-9-7-13(8-10-28)16(29)2
    4-11-14-5-3-4-6-15(14)19(
    20,21)22/h3-6,13H,7-11H2,
    1-2H3,(H,24,29)(H,23,25,2
    6,27);
    BUWQYHYHSQTERY-UHFFFAOYSA-N    		 CNc1nc(C)nc(n1)N2CCC(CC2)C(=O)NCc3ccccc3
    C(F)(F)F; FC(F)(F)c1ccccc1CNC(=O)C3CCN(c
    2nc(nc(n2)C)NC)CC3; Cc1nc(nc(n1)N2CCC(CC
    2)C(=O)NCc3ccccc3C(F)(F)F)NC    		 1-[4-methyl-6-(methylamino)-1,3,5-triazin-2-yl]-N-[2-(trifluoromethyl)benzyl]piperidine-4-carboxamide
    1904
    1LG
    CHEMBL327236
    ZINC000000862376    		 1 C20 H19 Cl2 N3 O4 S2 InChI=1S/C20H19Cl2N3O4S2/
    c21-15-10-16(22)18(31(27,
    28)25-5-7-29-8-6-25)9-13(
    15)19(26)24-20-14(11-23)1
    2-3-1-2-4-17(12)30-20/h9-
    10H,1-8H2,(H,24,26);
    JMCVGASJAJMFPN-UHFFFAOYSA-N    		 c1c(c(cc(c1S(=O)(=O)N2CCOCC2)Cl)Cl)C(=O)
    Nc3c(c4c(s3)CCCC4)C#N; Clc1cc(Cl)c(cc1C(
    =O)Nc2sc3CCCCc3c2C#N)[S](=O)(=O)N4CCOCC4
    ; O=S(=O)(N1CCOCC1)c2cc(c(Cl)cc2Cl)C(=O)
    Nc3sc4c(c3C#N)CCCC4    		 2,4-DICHLORO-N-(3-CYANO-4,5,6,7-TETRAHYDRO-BENZOTHIOPHEN-2YL)-5-(MORPHOLINE-4-SULFONYL)-BENZAMIDE
    1905
    1LH    		 2 C21 H29 Cl F N3 O2 InChI=1S/C21H27ClFN3O2/c1
    -3-18(26-14(2)13-19(27)25
    -12-11-24)16-9-10-17(22)2
    1(20(16)23)28-15-7-5-4-6-
    8-15/h4-10,14,18,26H,3,11
    -13,24H2,1-2H3,(H,25,27)/
    p+2/t14-,18+/m0/s1;
    MPOXTYMLTZWDMB-KBXCAEBGSA-P    		 CCC(c1ccc(c(c1F)Oc2ccccc2)Cl)[NH2+]C(C)C
    C(=O)NCC[NH3+]; CC[CH]([NH2+][CH](C)CC(=
    O)NCC[NH3+])c1ccc(Cl)c(Oc2ccccc2)c1F; CC
    [C@H](c1ccc(c(c1F)Oc2ccccc2)Cl)[NH2+][C@
    @H](C)CC(=O)NCC[NH3+]; Clc2ccc(c(F)c2Oc1
    ccccc1)C([NH2+]C(C)CC(=O)NCC[NH3+])CC; C
    C[C@@H]([NH2+][C@@H](C)CC(=O)NCC[NH3+])c
    1ccc(Cl)c(Oc2ccccc2)c1F    		 (2S)-4-[(2-ammonioethyl)amino]-N-[(1R)-1-(4-chloro-2-fluoro-3-phenoxyphenyl)propyl]-4-oxobutan-2-aminium
    1906
    1LI
    CHEMBL571860
    ZINC000036413296    		 1 C28 H38 F2 N2 O2 InChI=1S/C28H38F2N2O2/c1-
    19(33)32-25(15-20-13-23(2
    9)17-24(30)14-20)26(34)18
    -31-28(11-6-5-7-12-28)22-
    10-8-9-21(16-22)27(2,3)4/
    h8-10,13-14,16-17,25-26,3
    1,34H,5-7,11-12,15,18H2,1
    -4H3,(H,32,33)/t25-,26+/m
    0/s1;
    RJXIEHBFRZLGTH-IZZNHLLZSA-N    		 CC(=O)N[CH](Cc1cc(F)cc(F)c1)[CH](O)CNC2(
    CCCCC2)c3cccc(c3)C(C)(C)C; Fc1cc(cc(F)c1
    )CC(NC(=O)C)C(O)CNC3(c2cccc(c2)C(C)(C)C)
    CCCCC3; CC(=O)N[C@@H](Cc1cc(cc(c1)F)F)[C
    @@H](CNC2(CCCCC2)c3cccc(c3)C(C)(C)C)O; C
    C(=O)NC(Cc1cc(cc(c1)F)F)C(CNC2(CCCCC2)c3
    cccc(c3)C(C)(C)C)O; CC(=O)N[C@@H](Cc1cc(
    F)cc(F)c1)[C@H](O)CNC2(CCCCC2)c3cccc(c3)
    C(C)(C)C    		 N-[(1S,2R)-3-{[1-(3-tert-butylphenyl)cyclohexyl]amino}-1-(3,5-difluorobenzyl)-2-hydroxypropyl]acetamide
    1907
    1LJ
    CHEMBL2393183    		 2 C19 H18 N4 O3 S InChI=1S/C19H18N4O3S/c20-
    18-11-6-14(12-21-18)13-22
    -19(24)23-15-7-9-17(10-8-
    15)27(25,26)16-4-2-1-3-5-
    16/h1-12H,13H2,(H2,20,21)
    (H2,22,23,24);
    CYPHXCMPISHSDL-UHFFFAOYSA-N    		 Nc1ccc(CNC(=O)Nc2ccc(cc2)[S](=O)(=O)c3cc
    ccc3)cn1; c1ccc(cc1)S(=O)(=O)c2ccc(cc2)N
    C(=O)NCc3ccc(nc3)N; O=S(=O)(c1ccccc1)c2c
    cc(cc2)NC(=O)NCc3cnc(N)cc3    		 1-[(6-aminopyridin-3-yl)methyl]-3-[4-(phenylsulfonyl)phenyl]urea
    1908
    1LK    		 2 C5 H11 F O9 P2 InChI=1S/C5H11FO9P2/c6-3-
    1-13-4(5(3)7)2-14-17(11,1
    2)15-16(8,9)10/h3-5,7H,1-
    2H2,(H,11,12)(H2,8,9,10)/
    t3-,4-,5+/m1/s1;
    JLUFHMADAUUBBV-WDCZJNDASA-N    		 O[CH]1[CH](F)CO[CH]1CO[P](O)(=O)O[P](O)(
    O)=O; C1C(C(C(O1)COP(=O)(O)OP(=O)(O)O)O)
    F; C1[C@H]([C@@H]([C@H](O1)COP(=O)(O)OP(
    =O)(O)O)O)F; OC1C(COP(=O)(O)OP(=O)(O)O)O
    CC1F; O[C@H]1[C@H](F)CO[C@@H]1CO[P](O)(=
    O)O[P](O)(O)=O    		 1,4-anhydro-2-deoxy-2-fluoro-5-O-[(S)-hydroxy(phosphonooxy)phosphoryl]-D-arabinitol
    1909
    1LL    		 0 C12 H22 O10 S InChI=1S/C12H22O10S/c13-1
    -3-5(15)7(17)9(19)11(21-3
    )23-12-10(20)8(18)6(16)4(
    2-14)22-12/h3-20H,1-2H2/t
    3-,4-,5+,6+,7+,8+,9+,10+,
    11+,12+/m1/s1;
    SYKYBMOFPMXDRQ-RUDFYBKXSA-N    		 OC[CH]1O[CH](S[CH]2O[CH](CO)[CH](O)[CH](
    O)[CH]2O)[CH](O)[CH](O)[CH]1O; C(C1C(C(C
    (C(O1)SC2C(C(C(C(O2)CO)O)O)O)O)O)O)O; OC
    [C@H]1O[C@@H](S[C@@H]2O[C@H](CO)[C@H](O)
    [C@H](O)[C@@H]2O)[C@@H](O)[C@@H](O)[C@H]
    1O; O2C(SC1OC(C(O)C(O)C1O)CO)C(O)C(O)C(O
    )C2CO; C([C@@H]1[C@@H]([C@@H]([C@@H]([C@
    @H](O1)S[C@H]2[C@H]([C@H]([C@H]([C@H](O2
    )CO)O)O)O)O)O)O)O    		 thioditaloside;
    beta-D-talopyranosyl 1-thio-beta-D-talopyranoside
    1910
    1LM
    CHEMBL58146
    ZINC000004202478    		 3 C9 H8 N2 InChI=1S/C9H8N2/c10-8-5-6
    -11-9-4-2-1-3-7(8)9/h1-6H
    ,(H2,10,11);
    FQYRLEXKXQRZDH-UHFFFAOYSA-N    		 c1ccc2c(c1)c(ccn2)N; n1ccc(c2ccccc12)N;
    Nc1ccnc2ccccc12    		 quinolin-4-amine
    1911
    1LN    		 2 C7 H11 N2 O InChI=1S/C7H11N2O/c8-7-3-
    1-2-4-9(7)5-6-10/h1-4,10H
    ,5-6,8H2;
    BFRGFNNQJWMZSX-UHFFFAOYSA-N    		 C1=CC=[N](C(=C1)N)CCO; Nc1ccccn1CCO 2-(2-aminopyridin-1-ium-1-yl)ethanol
    1912
    1LP
    ZINC000002041189    		 0 C9 H10 O InChI=1S/C9H10O/c1-8(7-10
    )9-5-3-2-4-6-9/h2-8H,1H3/
    t8-/m1/s1;
    IQVAERDLDAZARL-MRVPVSSYSA-N    		 C[CH](C=O)c1ccccc1; O=CC(c1ccccc1)C; CC(
    C=O)c1ccccc1; C[C@H](C=O)c1ccccc1    		 TRANYLCYPROMINE;
    (2S)-2-PHENYLPROPANAL
    1913
    1LQ
    CHEMBL266128
    ZINC000000331945    		 8 C8 H7 N3 InChI=1S/C8H7N3/c9-8-6-3-
    1-2-4-7(6)10-5-11-8/h1-5H
    ,(H2,9,10,11);
    DRYRBWIFRVMRPV-UHFFFAOYSA-N    		 Nc1ncnc2ccccc12; n2c1c(cccc1)c(nc2)N; c1
    ccc2c(c1)c(ncn2)N    		 quinazolin-4-amine
    1914
    1LR
    ZINC000001429478    		 1 C14 H11 N O4 InChI=1S/C14H11NO4/c16-12
    -10(14(18)19)7-4-8-11(12)
    15-13(17)9-5-2-1-3-6-9/h1
    -8,16H,(H,15,17)(H,18,19);
    ZIRLPQKKFAQFCV-UHFFFAOYSA-N    		 O=C(O)c2cccc(NC(=O)c1ccccc1)c2O; c1ccc(c
    c1)C(=O)Nc2cccc(c2O)C(=O)O; OC(=O)c1cccc
    (NC(=O)c2ccccc2)c1O    		 3-(benzoylamino)-2-hydroxybenzoic acid
    1915
    1LS
    CHEMBL1586371
    ZINC000005581126    		 2 C18 H22 N4 O2 S2 InChI=1S/C18H22N4O2S2/c23
    -26(24,22-11-2-1-3-12-22)
    17-8-6-16(7-9-17)21-18(25
    )20-14-15-5-4-10-19-13-15
    /h4-10,13H,1-3,11-12,14H2
    ,(H2,20,21,25);
    NIADLWNDYLCGNO-UHFFFAOYSA-N    		 c1cc(cnc1)CNC(=S)Nc2ccc(cc2)S(=O)(=O)N3C
    CCCC3; O=[S](=O)(N1CCCCC1)c2ccc(NC(=S)NC
    c3cccnc3)cc2; O=S(=O)(c2ccc(NC(=S)NCc1cc
    cnc1)cc2)N3CCCCC3    		 1-[4-(piperidin-1-ylsulfonyl)phenyl]-3-(pyridin-3-ylmethyl)thiourea
    1916
    1LT
    CHEMBL2396661
    DB12015
    ZINC000068198368    		 10 C19 H22 F3 N5 O2 S InChI=1S/C19H22F3N5O2S/c1
    -10-14(11-6-7-24-13(9-11)
    18(2,3)19(20,21)22)30-16(
    25-10)26-17(29)27-8-4-5-1
    2(27)15(23)28/h6-7,9,12H,
    4-5,8H2,1-3H3,(H2,23,28)(
    H,25,26,29)/t12-/m0/s1;
    STUWGJZDJHPWGZ-LBPRGKRZSA-N    		 Cc1nc(NC(=O)N2CCC[CH]2C(N)=O)sc1c3ccnc(c
    3)C(C)(C)C(F)(F)F; Cc1c(sc(n1)NC(=O)N2CC
    C[C@H]2C(=O)N)c3ccnc(c3)C(C)(C)C(F)(F)F;
    Cc1c(sc(n1)NC(=O)N2CCCC2C(=O)N)c3ccnc(c
    3)C(C)(C)C(F)(F)F; O=C(Nc1nc(c(s1)c2ccnc
    (c2)C(C)(C)C(F)(F)F)C)N3C(C(=O)N)CCC3; C
    c1nc(NC(=O)N2CCC[C@H]2C(N)=O)sc1c3ccnc(c
    3)C(C)(C)C(F)(F)F    		 (2S)-N~1~-{4-methyl-5-[2-(1,1,1-trifluoro-2-methylpropan-2-yl)pyridin-4-yl]-1,3-thiazol-2-yl}pyrrolidine-1,2-dicarboxamide;
    Alpelisib
    1917
    1LU
    ZINC000000407031    		 0 C6 H12 O3 InChI=1S/C6H12O3/c1-4(2)3
    -5(7)6(8)9/h4-5,7H,3H2,1-
    2H3,(H,8,9)/t5-/m0/s1;
    LVRFTAZAXQPQHI-YFKPBYRVSA-N    		 CC(C)C[CH](O)C(O)=O; CC(C)CC(C(=O)O)O; C
    C(C)C[C@H](O)C(O)=O; O=C(O)C(O)CC(C)C; C
    C(C)C[C@@H](C(=O)O)O    		 (2S)-2-hydroxy-4-methyl-pentanoic acid
    1918
    1LW
    CHEMBL3605836
    ZINC000000346401    		 1 C11 H12 N2 S InChI=1S/C11H12N2S/c12-10
    -7-3-1-2-4-9(7)13-11-8(10
    )5-6-14-11/h5-6H,1-4H2,(H
    2,12,13);
    PMWMMNQYOBSEDT-UHFFFAOYSA-N    		 c1csc2c1c(c3c(n2)CCCC3)N; Nc1c2CCCCc2nc3
    sccc13; n1c3c(c(c2c1scc2)N)CCCC3    		 5,6,7,8-tetrahydrothieno[2,3-b]quinolin-4-amine
    1919
    1LX
    ZINC000000337657    		 1 C7 H7 N3 InChI=1S/C7H7N3/c8-6-2-1-
    3-7-9-4-5-10(6)7/h1-5H,8H
    2;
    XSNBOUDHWWROII-UHFFFAOYSA-N    		 c1cc(n2ccnc2c1)N; Nc1cccc2nccn12; n1ccn2
    c(cccc12)N    		 imidazo[1,2-a]pyridin-5-amine
    1920
    1LY
    ZINC000018555973    		 1 C7 H7 N3 InChI=1S/C7H7N3/c8-6-1-2-
    7-9-3-4-10(7)5-6/h1-5H,8H
    2;
    FBEUDMIHYYXAJG-UHFFFAOYSA-N    		 c1cc2nccn2cc1N; n1ccn2cc(ccc12)N; Nc1ccc
    2nccn2c1    		 imidazo[1,2-a]pyridin-6-amine
    1921
    1LZ
    ZINC000014401114    		 1 C8 H8 N2 O InChI=1S/C8H8N2O/c11-5-6-
    3-8-7(10-4-6)1-2-9-8/h1-4
    ,9,11H,5H2;
    PHEOXCPRDIGDAZ-UHFFFAOYSA-N    		 c1c[nH]c2c1ncc(c2)CO; OCc1cnc2cc[nH]c2c1
    ; n1cc(cc2c1ccn2)CO    		 1H-pyrrolo[3,2-b]pyridin-6-ylmethanol
    1922
    1M0
    ZINC000098207989    		 1 C38 H32 N4 O InChI=1S/C38H32N4O/c1-2-1
    3-31(42-36-21-12-10-19-34
    (36)40-38(42)29-16-7-4-8-
    17-29)27-43-32-24-22-30(2
    3-25-32)37-39-33-18-9-11-
    20-35(33)41(37)26-28-14-5
    -3-6-15-28/h2-12,14-25,31
    H,1,13,26-27H2/t31-/m1/s1;
    VETKHSOXOHNPCG-WJOKGBTCSA-N    		 C=CCC(COc1ccc(cc1)c2nc3ccccc3n2Cc4ccccc4
    )n5c6ccccc6nc5c7ccccc7; C=CC[CH](COc1ccc
    (cc1)c2nc3ccccc3n2Cc4ccccc4)n5c6ccccc6nc
    5c7ccccc7; n2c1ccccc1n(c2c6ccc(OCC(n4c5c
    cccc5nc4c3ccccc3)C\C=C)cc6)Cc7ccccc7; C=
    CC[C@H](COc1ccc(cc1)c2nc3ccccc3n2Cc4cccc
    c4)n5c6ccccc6nc5c7ccccc7    		 1-benzyl-2-(4-{[(2R)-2-(2-phenyl-1H-benzimidazol-1-yl)pent-4-en-1-yl]oxy}phenyl)-1H-benzimidazole
    1923
    1M1
    ZINC000013127638    		 2 C19 H14 N4 InChI=1S/C19H14N4/c1-2-8-
    14-13(7-1)18-22-15-9-3-4-
    11-17(15)23(18)19(21-14)1
    6-10-5-6-12-20-16/h1-12,1
    9,21H/t19-/m1/s1;
    ZMZZAQWHHFSQPH-LJQANCHMSA-N    		 c1ccc2c(c1)-c3nc4ccccc4n3C(N2)c5ccccn5;
    c1ccc2c(c1)-c3nc4ccccc4n3[C@@H](N2)c5ccc
    cn5; n2c1c(cccc1)n4c2c5c(NC4c3ncccc3)ccc
    c5; N1[CH](n2c3ccccc3nc2c4ccccc14)c5cccc
    n5; N1[C@H](n2c3ccccc3nc2c4ccccc14)c5ccc
    cn5    		 (6R)-6-(pyridin-2-yl)-5,6-dihydrobenzimidazo[1,2-c]quinazoline
    1924
    1M2
    ZINC000000039693    		 1 C8 H9 N3 InChI=1S/C8H9N3/c1-9-8-10
    -6-4-2-3-5-7(6)11-8/h2-5H
    ,1H3,(H2,9,10,11);
    ALBBQFWHUCTZFM-UHFFFAOYSA-N    		 n2c1ccccc1nc2NC; CNc1[nH]c2ccccc2n1 N-methyl-1H-benzimidazol-2-amine
    1925
    1M3
    CHEMBL1995703
    ZINC000063539888    		 21 C26 H35 N7 O2 S InChI=1S/C26H35N7O2S/c1-1
    9-18-27-25(29-20-9-11-22(
    12-10-20)33-15-13-32(5)14
    -16-33)30-24(19)28-21-7-6
    -8-23(17-21)36(34,35)31-2
    6(2,3)4/h6-12,17-18,31H,1
    3-16H2,1-5H3,(H2,27,28,29
    ,30);
    JVDOKQYTTYUYDV-UHFFFAOYSA-N    		 CN1CCN(CC1)c2ccc(Nc3ncc(C)c(Nc4cccc(c4)[
    S](=O)(=O)NC(C)(C)C)n3)cc2; Cc1cnc(nc1Nc
    2cccc(c2)S(=O)(=O)NC(C)(C)C)Nc3ccc(cc3)N
    4CCN(CC4)C; O=S(=O)(NC(C)(C)C)c1cccc(c1)
    Nc2nc(ncc2C)Nc3ccc(cc3)N4CCN(C)CC4    		 N-tert-butyl-3-[(5-methyl-2-{[4-(4-methylpiperazin-1-yl)phenyl]amino}pyrimidin-4-yl)amino]benzenesulfonamide
    1926
    1M4    		 1 C14 H16 Br N3 O2 InChI=1S/C14H16BrN3O2/c1-
    13(2)7-14(11(19)18(3)12(1
    6)17-14)9-6-8(15)4-5-10(9
    )20-13/h4-6H,7H2,1-3H3,(H
    2,16,17)/t14-/m1/s1;
    GCJNGEZDKLVQNN-CQSZACIVSA-N    		 CC1(C[C@@]2(c3cc(ccc3O1)Br)C(=O)N(C(=N2)
    N)C)C; CC1(CC2(c3cc(ccc3O1)Br)C(=O)N(C(=
    N2)N)C)C; CN1C(=N[C@@]2(CC(C)(C)Oc3ccc(B
    r)cc23)C1=O)N; CN1C(=N[C]2(CC(C)(C)Oc3cc
    c(Br)cc23)C1=O)N; Brc3ccc2OC(CC1(N=C(N(C
    1=O)C)N)c2c3)(C)C    		 (4R)-2'-amino-6-bromo-1',2,2-trimethyl-2,3-dihydrospiro[chromene-4,4'-imidazol]-5'(1'H)-one
    1927
    1M5
    ZINC000095605029    		 1 C20 H20 Cl N3 O2 InChI=1S/C20H20ClN3O2/c1-
    19(2)11-20(17(25)24(3)18(
    22)23-20)15-10-13(7-8-16(
    15)26-19)12-5-4-6-14(21)9
    -12/h4-10H,11H2,1-3H3,(H2
    ,22,23)/t20-/m1/s1;
    MPQDZTDGJUCWQL-HXUWFJFHSA-N    		 CC1(C[C@@]2(c3cc(ccc3O1)c4cccc(c4)Cl)C(=
    O)N(C(=N2)N)C)C; CN1C(=N[C]2(CC(C)(C)Oc3
    ccc(cc23)c4cccc(Cl)c4)C1=O)N; Clc1cccc(c
    1)c4ccc3OC(CC2(N=C(N(C2=O)C)N)c3c4)(C)C;
    CC1(CC2(c3cc(ccc3O1)c4cccc(c4)Cl)C(=O)N
    (C(=N2)N)C)C; CN1C(=N[C@@]2(CC(C)(C)Oc3c
    cc(cc23)c4cccc(Cl)c4)C1=O)N    		 (4R)-2'-amino-6-(3-chlorophenyl)-1',2,2-trimethyl-2,3-dihydrospiro[chromene-4,4'-imidazol]-5'(1'H)-one
    1928
    1M6
    ZINC000095605902    		 1 C21 H20 N4 O2 InChI=1S/C21H20N4O2/c1-20
    (2)12-21(18(26)25(3)19(23
    )24-21)16-10-15(7-8-17(16
    )27-20)14-6-4-5-13(9-14)1
    1-22/h4-10H,12H2,1-3H3,(H
    2,23,24)/t21-/m1/s1;
    LASIJFPKQNWUQE-OAQYLSRUSA-N    		 CC1(C[C@@]2(c3cc(ccc3O1)c4cccc(c4)C#N)C(
    =O)N(C(=N2)N)C)C; N#Cc1cccc(c1)c4ccc3OC(
    CC2(N=C(N(C2=O)C)N)c3c4)(C)C; CN1C(=N[C]
    2(CC(C)(C)Oc3ccc(cc23)c4cccc(c4)C#N)C1=O
    )N; CC1(CC2(c3cc(ccc3O1)c4cccc(c4)C#N)C(
    =O)N(C(=N2)N)C)C; CN1C(=N[C@@]2(CC(C)(C)
    Oc3ccc(cc23)c4cccc(c4)C#N)C1=O)N    		 3-[(4R)-2'-amino-1',2,2-trimethyl-5'-oxo-1',2,3,5'-tetrahydrospiro[chromene-4,4'-imidazol]-6-yl]benzonitrile
    1929
    1M7
    CHEMBL2349470
    ZINC000095603140    		 1 C19 H21 N5 O InChI=1S/C19H21N5O/c1-18(
    2)7-13-5-4-12(14-8-21-11-
    22-9-14)6-15(13)19(10-18)
    16(25)24(3)17(20)23-19/h4
    -6,8-9,11H,7,10H2,1-3H3,(
    H2,20,23)/t19-/m1/s1;
    UPOMBIAVTOFWMY-LJQANCHMSA-N    		 O=C1N(C(=NC14c3c(ccc(c2cncnc2)c3)CC(C4)(
    C)C)N)C; CC1(Cc2ccc(cc2[C@]3(C1)C(=O)N(C
    (=N3)N)C)c4cncnc4)C; CC1(Cc2ccc(cc2C3(C1
    )C(=O)N(C(=N3)N)C)c4cncnc4)C; CN1C(=N[C@
    @]2(CC(C)(C)Cc3ccc(cc23)c4cncnc4)C1=O)N;
    CN1C(=N[C]2(CC(C)(C)Cc3ccc(cc23)c4cncnc
    4)C1=O)N    		 (4R)-2-amino-1,3',3'-trimethyl-7'-(pyrimidin-5-yl)-3',4'-dihydro-2'H-spiro[imidazole-4,1'-naphthalen]-5(1H)-one
    1930
    1M8
    CHEMBL2401983
    ZINC000095921145    		 4 C22 H19 Cl N2 O2 S InChI=1S/C22H19ClN2O2S/c1
    -13-6-7-14(21(26)24-15-8-
    9-15)12-18(13)25-22(27)20
    -11-10-19(28-20)16-4-2-3-
    5-17(16)23/h2-7,10-12,15H
    ,8-9H2,1H3,(H,24,26)(H,25
    ,27);
    BHSHXBRDUHHNCK-UHFFFAOYSA-N    		 Cc1ccc(cc1NC(=O)c2sc(cc2)c3ccccc3Cl)C(=O
    )NC4CC4; Cc1ccc(cc1NC(=O)c2ccc(s2)c3cccc
    c3Cl)C(=O)NC4CC4; O=C(c2sc(c1c(Cl)cccc1)
    cc2)Nc4cc(C(=O)NC3CC3)ccc4C    		 5-(2-chlorophenyl)-N-[5-(cyclopropylcarbamoyl)-2-methylphenyl]thiophene-2-carboxamide
    1931
    1M9
    CHEMBL2403219    		 1 C25 H28 F3 N O4 InChI=1S/C25H28F3NO4/c1-1
    5(2)29(23(30)17-10-8-16(3
    )9-11-17)21-13-12-18(14-1
    9(21)24(31)32)33-22-7-5-4
    -6-20(22)25(26,27)28/h4-7
    ,12-17H,8-11H2,1-3H3,(H,3
    1,32)/t16-,17-;
    ZPYBKNRAVNWEQX-QAQDUYKDSA-N    		 O=C(N(c2ccc(Oc1ccccc1C(F)(F)F)cc2C(=O)O)
    C(C)C)C3CCC(C)CC3; CC(C)N(C(=O)[CH]1CC[C
    H](C)CC1)c2ccc(Oc3ccccc3C(F)(F)F)cc2C(O)
    =O; CC(C)N(C(=O)[C@H]1CC[C@H](C)CC1)c2cc
    c(Oc3ccccc3C(F)(F)F)cc2C(O)=O; CC1CCC(CC
    1)C(=O)N(c2ccc(cc2C(=O)O)Oc3ccccc3C(F)(F
    )F)C(C)C    		 2-{[(trans-4-methylcyclohexyl)carbonyl](propan-2-yl)amino}-5-[2-(trifluoromethyl)phenoxy]benzoic acid
    1932
    1MA
    DB03318    		 0 C11 H16 N5 O7 P InChI=1S/C11H16N5O7P/c1-1
    5-3-14-10-6(9(15)12)13-4-
    16(10)11-8(18)7(17)5(23-1
    1)2-22-24(19,20)21/h3-5,7
    -8,11-12,17-18H,2H2,1H3,(
    H2,19,20,21)/b12-9-/t5-,7
    -,8-,11-/m1/s1;
    BKBYKEWNXKDACS-JOLDIKRXSA-N    		 CN1C=Nc2n(cnc2C1=N)[C@@H]3O[C@H](CO[P](O
    )(O)=O)[C@@H](O)[C@H]3O; P(=O)(O)(O)OCC1
    OC(C(C1O)O)n2cnc3\C(=N)N(C)C=Nc23; [H]/N
    =C\1/c2c(n(cn2)[C@H]3[C@@H]([C@@H]([C@H]
    (O3)COP(=O)(O)O)O)O)N=CN1C; CN1C=Nc2c(nc
    n2C3C(C(C(O3)COP(=O)(O)O)O)O)C1=N; CN1C=
    Nc2n(cnc2C1=N)[CH]3O[CH](CO[P](O)(O)=O)[
    CH](O)[CH]3O    		 6-HYDRO-1-METHYLADENOSINE-5'-MONOPHOSPHATE
    1933
    1MB
    CHEMBL2403340
    ZINC000095920688    		 2 C21 H12 F5 N3 O2 InChI=1S/C21H12F5N3O2/c22
    -13-4-3-12(17(23)8-13)10-
    29-11-28-19(30)15-9-14(5-
    6-18(15)29)31-20-16(21(24
    ,25)26)2-1-7-27-20/h1-9,1
    1H,10H2;
    SWXDHFLZCMRYEP-UHFFFAOYSA-N    		 Fc1ccc(CN2C=NC(=O)c3cc(Oc4ncccc4C(F)(F)F
    )ccc23)c(F)c1; c1cc(c(nc1)Oc2ccc3c(c2)C(
    =O)N=CN3Cc4ccc(cc4F)F)C(F)(F)F; FC(F)(F)
    c4cccnc4Oc3ccc1c(C(=O)N=CN1Cc2ccc(F)cc2F
    )c3    		 1-(2,4-difluorobenzyl)-6-{[3-(trifluoromethyl)pyridin-2-yl]oxy}quinazolin-4(1H)-one
    1934
    1MC
    CHEMBL500883
    DB04314
    ZINC000000966672    		 1 C5 H7 N3 O InChI=1S/C5H7N3O/c1-8-3-2
    -4(6)7-5(8)9/h2-3H,1H3,(H
    2,6,7,9);
    HWPZZUQOWRWFDB-UHFFFAOYSA-N    		 CN1C=CC(=NC1=O)N; O=C1N=C(N)C=CN1C 1-METHYLCYTOSINE
    1935
    1MD
    CHEMBL2441952
    ZINC000034805020    		 2 C19 H20 Cl2 N4 O2 InChI=1S/C19H20Cl2N4O2/c1
    -10-13(7-22)17(12-5-4-11(
    20)6-14(12)21)18-15(23-10
    )8-25(19(18)27)9-16(26)24
    (2)3/h4-6H,7-9,22H2,1-3H3;
    PECDPZCIECMGCM-UHFFFAOYSA-N    		 Cc1c(c(c2c(n1)CN(C2=O)CC(=O)N(C)C)c3ccc(
    cc3Cl)Cl)CN; CN(C)C(=O)CN1Cc2nc(C)c(CN)c
    (c3ccc(Cl)cc3Cl)c2C1=O; Clc3ccc(c1c2C(=O
    )N(Cc2nc(c1CN)C)CC(=O)N(C)C)c(Cl)c3    		 2-[3-(aminomethyl)-4-(2,4-dichlorophenyl)-2-methyl-5-oxo-5,7-dihydro-6H-pyrrolo[3,4-b]pyridin-6-yl]-N,N-dimethylacetamide
    1936
    1ME
    ZINC000005273989    		 0 C5 H11 N O2 S InChI=1S/C5H11NO2S/c1-3(9
    -2)4(6)5(7)8/h3-4H,6H2,1-
    2H3,(H,7,8)/t3-,4+/m0/s1;
    PWDYHRMBGRYCAP-IUYQGCFVSA-N    		 CS[CH](C)[CH](N)C(O)=O; CC(C(C(=O)O)N)SC
    ; CS[C@@H](C)[C@@H](N)C(O)=O; CC([C@H](C
    (=O)O)N)SC    		 (2S)-2-AMINO-3-METHYLSULFANYL-BUTANOIC ACID
    1937
    1MF
    CHEMBL3040659
    ZINC000096938318    		 2 C40 H39 N O6 InChI=1S/C40H39NO6/c42-39
    (43)12-6-7-26-41(28-30-13
    -19-35(20-14-30)40(44)45)
    27-25-34-8-4-5-11-38(34)4
    6-29-31-15-17-32(18-16-31
    )33-21-23-37(24-22-33)47-
    36-9-2-1-3-10-36/h1-5,8-1
    1,13-24H,6-7,12,25-29H2,(
    H,42,43)(H,44,45);
    KJMQIQGZRNYQSS-UHFFFAOYSA-N    		 OC(=O)CCCCN(CCc1ccccc1OCc2ccc(cc2)c3ccc(
    Oc4ccccc4)cc3)Cc5ccc(cc5)C(O)=O; c1ccc(c
    c1)Oc2ccc(cc2)c3ccc(cc3)COc4ccccc4CCN(CC
    CCC(=O)O)Cc5ccc(cc5)C(=O)O; O=C(O)c1ccc(
    cc1)CN(CCCCC(=O)O)CCc5ccccc5OCc4ccc(c3cc
    c(Oc2ccccc2)cc3)cc4    		 4-{[(4-carboxybutyl)(2-{2-[(4'-phenoxybiphenyl-4-yl)methoxy]phenyl}ethyl)amino]methyl}benzoic acid
    1938
    1MG    		 0 C11 H16 N5 O8 P InChI=1S/C11H16N5O8P/c1-1
    5-9(19)5-8(14-11(15)12)16
    (3-13-5)10-7(18)6(17)4(24
    -10)2-23-25(20,21)22/h3-4
    ,6-7,10,17-18H,2H2,1H3,(H
    2,12,14)(H2,20,21,22)/t4-
    ,6-,7-,10-/m1/s1;
    RQNAZTAAOUHEIL-KQYNXXCUSA-N    		 CN1C(=Nc2n(cnc2C1=O)[C@@H]3O[C@H](CO[P](
    O)(O)=O)[C@@H](O)[C@H]3O)N; CN1C(=O)c2c(
    n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=
    O)(O)O)O)O)N=C1N; O=C1c2ncn(c2N=C(N)N1C)
    C3OC(C(O)C3O)COP(=O)(O)O; CN1C(=O)c2c(n(
    cn2)C3C(C(C(O3)COP(=O)(O)O)O)O)N=C1N; CN
    1C(=Nc2n(cnc2C1=O)[CH]3O[CH](CO[P](O)(O)
    =O)[CH](O)[CH]3O)N    		 1N-METHYLGUANOSINE-5'-MONOPHOSPHATE
    1939
    1MH
    CHEMBL4242404
    ZINC000004222893    		 0 C8 H10 N2 O2 InChI=1S/C8H10N2O2/c9-7(8
    (11)12)4-6-2-1-3-10-5-6/h
    1-3,5,7H,4,9H2,(H,11,12)/
    t7-/m0/s1;
    DFZVZEMNPGABKO-ZETCQYMHSA-N    		 N[CH](Cc1cccnc1)C(O)=O; N[C@@H](Cc1cccnc
    1)C(O)=O; O=C(O)C(N)Cc1cccnc1; c1cc(cnc1
    )C[C@@H](C(=O)O)N; c1cc(cnc1)CC(C(=O)O)N    		 3-pyridin-3-yl-L-alanine
    1940
    1MI
    ZINC000059495355    		 1 C5 H12 O3 InChI=1S/C5H12O3/c6-2-1-5
    (3-7)4-8/h5-8H,1-4H2;
    SYNPRNNJJLRHTI-UHFFFAOYSA-N    		 OCCC(CO)CO; C(CO)C(CO)CO 2-(hydroxymethyl)butane-1,4-diol
    1941
    1MJ
    ZINC000014401108    		 1 C8 H6 N2 O InChI=1S/C8H6N2O/c11-5-6-
    3-8-7(10-4-6)1-2-9-8/h1-5
    ,9H;
    HRLUESWIQOAEBQ-UHFFFAOYSA-N    		 O=Cc1cnc2cc[nH]c2c1; O=Cc1cc2c(nc1)ccn2;
    c1c[nH]c2c1ncc(c2)C=O    		 1H-pyrrolo[3,2-b]pyridine-6-carbaldehyde
    1942
    1MK    		 5 C22 H23 Cl F N2 Os S InChI=1S/C12H9FN2S.C10H14
    .ClH.Os/c13-9-4-6-10(7-5-
    9)15-12(16)11-3-1-2-8-14-
    11;1-8(2)10-6-4-9(3)5-7-1
    0;;/h1-8H,(H,15,16);4-8H,
    1-3H3;1H;/q;;;+1/p-1;
    BSRBCHDQAAJOCM-UHFFFAOYSA-M    		 CC(C)C12=CC=C([Os]1([N]3=C(C=CC=C3)C(=S)
    Nc4ccc(cc4)F)Cl)(C=C2)C; CC(C)c12|[Os](C
    l)(|n3ccccc3C(=S)Nc4ccc(F)cc4)|c(C)(cc1)
    cc2; Fc1ccc(cc1)NC(=S)c2n(cccc2)[Os]4(Cl
    )C=3(C=CC4(=CC=3)C(C)C)C    		 chlorido(eta-6-p-cymene)(N-fluorophenyl-2-pyridinecarbothioamide)osmium(II)
    1943
    1ML
    CHEMBL3121342    		 3 C32 H36 N2 O6 InChI=1S/C32H36N2O6/c1-20
    (2)34(31(36)23-7-5-21(3)6
    -8-23)29-18-17-27(19-28(2
    9)32(37)38)40-26-15-11-24
    (12-16-26)33-30(35)22-9-1
    3-25(39-4)14-10-22/h9-21,
    23H,5-8H2,1-4H3,(H,33,35)
    (H,37,38)/t21-,23-;
    QTXXVFNPTKTUBW-AFARHQOCSA-N    		 COc1ccc(cc1)C(=O)Nc2ccc(Oc3ccc(N(C(C)C)C
    (=O)[CH]4CC[CH](C)CC4)c(c3)C(O)=O)cc2; C
    C1CCC(CC1)C(=O)N(c2ccc(cc2C(=O)O)Oc3ccc(
    cc3)NC(=O)c4ccc(cc4)OC)C(C)C; O=C(N(c3cc
    c(Oc2ccc(NC(=O)c1ccc(OC)cc1)cc2)cc3C(=O)
    O)C(C)C)C4CCC(C)CC4; COc1ccc(cc1)C(=O)Nc
    2ccc(Oc3ccc(N(C(C)C)C(=O)[C@H]4CC[C@H](C
    )CC4)c(c3)C(O)=O)cc2    		 5-{4-[(4-methoxybenzoyl)amino]phenoxy}-2-{[(trans-4-methylcyclohexyl)carbonyl](propan-2-yl)amino}benzoic acid
    1944
    1MM
    CHEMBL1229749
    ZINC000001532069    		 21 C14 H15 N5 O6 S InChI=1S/C14H15N5O6S/c1-8
    -15-12(18-14(16-8)25-3)17
    -13(21)19-26(22,23)10-7-5
    -4-6-9(10)11(20)24-2/h4-7
    H,1-3H3,(H2,15,16,17,18,1
    9,21);
    RSMUVYRMZCOLBH-UHFFFAOYSA-N    		 COC(=O)c1ccccc1[S](=O)(=O)NC(=O)Nc2nc(C)
    nc(OC)n2; O=C(OC)c1ccccc1S(=O)(=O)NC(=O)
    Nc2nc(nc(OC)n2)C; Cc1nc(nc(n1)OC)NC(=O)N
    S(=O)(=O)c2ccccc2C(=O)OC    		 METHYL 2-[({[(4-METHOXY-6-METHYL-1,3,5-TRIAZIN-2-YL)AMINO]CARBONYL}AMINO)SULFONYL]BENZOATE;
    METSULFURON METHYL
    1945
    1MN
    CHEMBL2347399
    ZINC000095602236    		 1 C24 H21 Br2 N O2 InChI=1S/C24H21Br2NO2/c1-
    27-22(17-7-11-19(25)12-8-
    17)23(18-9-13-20(26)14-10
    -18)29-21(24(27)28)15-16-
    5-3-2-4-6-16/h2-14,21-23H
    ,15H2,1H3/t21-,22+,23-/m0
    /s1;
    YYVYIVSNIAMIER-ZRBLBEILSA-N    		 CN1[C@@H]([C@@H](O[C@@H](Cc2ccccc2)C1=O)
    c3ccc(Br)cc3)c4ccc(Br)cc4; CN1C(C(OC(C1=
    O)Cc2ccccc2)c3ccc(cc3)Br)c4ccc(cc4)Br; C
    N1[C@@H]([C@@H](O[C@H](C1=O)Cc2ccccc2)c3
    ccc(cc3)Br)c4ccc(cc4)Br; Brc1ccc(cc1)C3O
    C(C(=O)N(C3c2ccc(Br)cc2)C)Cc4ccccc4; CN1
    [CH]([CH](O[CH](Cc2ccccc2)C1=O)c3ccc(Br)
    cc3)c4ccc(Br)cc4    		 (2S,5R,6S)-2-benzyl-5,6-bis(4-bromophenyl)-4-methylmorpholin-3-one
    1946
    1MO
    CHEMBL2347401
    ZINC000095602510    		 1 C24 H21 Cl2 N O2 InChI=1S/C24H21Cl2NO2/c1-
    27-22(17-7-11-19(25)12-8-
    17)23(18-9-13-20(26)14-10
    -18)29-21(24(27)28)15-16-
    5-3-2-4-6-16/h2-14,21-23H
    ,15H2,1H3/t21-,22+,23-/m0
    /s1;
    NFFXQTHZDQEVMP-ZRBLBEILSA-N    		 CN1C(C(OC(C1=O)Cc2ccccc2)c3ccc(cc3)Cl)c4
    ccc(cc4)Cl; Clc1ccc(cc1)C3OC(C(=O)N(C3c2
    ccc(Cl)cc2)C)Cc4ccccc4; CN1[C@@H]([C@@H]
    (O[C@@H](Cc2ccccc2)C1=O)c3ccc(Cl)cc3)c4c
    cc(Cl)cc4; CN1[C@@H]([C@@H](O[C@H](C1=O)
    Cc2ccccc2)c3ccc(cc3)Cl)c4ccc(cc4)Cl; CN1
    [CH]([CH](O[CH](Cc2ccccc2)C1=O)c3ccc(Cl)
    cc3)c4ccc(Cl)cc4    		 (2S,5R,6S)-2-benzyl-5,6-bis(4-chlorophenyl)-4-methylmorpholin-3-one
    1947
    1MQ
    ZINC000098207991    		 1 C28 H24 Cl2 F N O4 InChI=1S/C28H24Cl2FNO4/c1
    -2-3-23(28(34)35)32-25(18
    -6-10-20(29)11-7-18)26(19
    -8-12-21(30)13-9-19)36-24
    (27(32)33)16-17-4-14-22(3
    1)15-5-17/h2-15,23-26H,16
    H2,1H3,(H,34,35)/b3-2+/t2
    3-,24+,25-,26+/m1/s1;
    KFJHASQDDHBQDA-GYEZOCHYSA-N    		 C\C=C\[C@@H](N1[C@@H]([C@@H](O[C@@H](Cc2
    ccc(F)cc2)C1=O)c3ccc(Cl)cc3)c4ccc(Cl)cc4
    )C(O)=O; CC=CC(C(=O)O)N1C(C(OC(C1=O)Cc2c
    cc(cc2)F)c3ccc(cc3)Cl)c4ccc(cc4)Cl; Clc1
    ccc(cc1)C3OC(C(=O)N(C3c2ccc(Cl)cc2)C(/C=
    C/C)C(=O)O)Cc4ccc(F)cc4; C/C=C/[C@H](C(=
    O)O)N1[C@@H]([C@@H](O[C@H](C1=O)Cc2ccc(c
    c2)F)c3ccc(cc3)Cl)c4ccc(cc4)Cl; CC=C[CH]
    (N1[CH]([CH](O[CH](Cc2ccc(F)cc2)C1=O)c3c
    cc(Cl)cc3)c4ccc(Cl)cc4)C(O)=O    		 (2R,3E)-2-[(2S,3R,6S)-2,3-bis(4-chlorophenyl)-6-(4-fluorobenzyl)-5-oxomorpholin-4-yl]pent-3-enoic acid
    1948
    1MR
    CHEMBL170781
    ZINC000000901343    		 1 C7 H9 N InChI=1S/C7H9N/c1-8-7-5-3
    -2-4-6-7/h2-6,8H,1H3;
    AFBPFSWMIHJQDM-UHFFFAOYSA-N    		 N(c1ccccc1)C; CNc1ccccc1 N-METHYLANILINE
    1949
    1MS
    ZINC000034468874    		 1 C12 H11 N5 O5 S InChI=1S/C12H11N5O5S/c1-8
    -6-7-13-11(14-8)15-12(18)
    16-23(21,22)10-5-3-2-4-9(
    10)17(19)20/h2-7H,1H3,(H2
    ,13,14,15,16,18);
    DPIRXVCCFDCYGI-UHFFFAOYSA-N    		 Cc1ccnc(n1)NC(=O)NS(=O)(=O)c2ccccc2[N+](
    =O)[O-]; O=C(Nc1nc(ccn1)C)NS(=O)(=O)c2cc
    ccc2[N+]([O-])=O; Cc1ccnc(NC(=O)N[S](=O)
    (=O)c2ccccc2[N+]([O-])=O)n1    		 N-[(4-methylpyrimidin-2-yl)carbamoyl]-2-nitrobenzenesulfonamide
    1950
    1MT
    ZINC000098207992    		 3 C25 H29 Cl2 F N4 O2 InChI=1S/C25H29Cl2FN4O2/c
    1-24(2,3)12-18-25(15-8-7-
    13(26)11-17(15)31-23(25)3
    4)19(14-5-4-6-16(27)20(14
    )28)21(32-18)22(33)30-10-
    9-29/h4-8,11,18-19,21,32H
    ,9-10,12,29H2,1-3H3,(H,30
    ,33)(H,31,34)/t18-,19-,21
    +,25+/m0/s1;
    FNYZLFJBIYJBIK-MZFHRINRSA-N    		 CC(C)(C)CC1C2(c3ccc(cc3NC2=O)Cl)C(C(N1)C
    (=O)NCCN)c4cccc(c4F)Cl; CC(C)(C)C[C@@H]1
    N[C@H]([C@H](c2cccc(Cl)c2F)[C@]13C(=O)Nc
    4cc(Cl)ccc34)C(=O)NCCN; CC(C)(C)C[C@H]1[
    C@]2(c3ccc(cc3NC2=O)Cl)[C@H]([C@@H](N1)C
    (=O)NCCN)c4cccc(c4F)Cl; CC(C)(C)C[CH]1N[
    CH]([CH](c2cccc(Cl)c2F)[C]13C(=O)Nc4cc(C
    l)ccc34)C(=O)NCCN; Clc1cccc(c1F)C4C(C(=O
    )NCCN)NC(C24c3c(NC2=O)cc(Cl)cc3)CC(C)(C)
    C    		 (2'S,3R,4'S,5'R)-N-(2-aminoethyl)-6-chloro-4'-(3-chloro-2-fluorophenyl)-2'-(2,2-dimethylpropyl)-2-oxo-1,2-dihydrospiro[indole-3,3'-pyrrolidine]-5'-carboxamide
    1951
    1MU
    CHEMBL3287789
    ZINC000098207993    		 2 C14 H13 N O6 S2 InChI=1S/C14H13NO6S2/c16-
    13(17)10-3-1-9(2-4-10)5-7
    -15-23(20,21)11-6-8-22-12
    (11)14(18)19/h1-4,6,8,15H
    ,5,7H2,(H,16,17)(H,18,19);
    BTTJFJNWZFKJAU-UHFFFAOYSA-N    		 OC(=O)c1ccc(CCN[S](=O)(=O)c2ccsc2C(O)=O)
    cc1; O=S(=O)(c1c(scc1)C(=O)O)NCCc2ccc(C(
    =O)O)cc2; c1cc(ccc1CCNS(=O)(=O)c2ccsc2C(
    =O)O)C(=O)O    		 3-{[2-(4-carboxyphenyl)ethyl]sulfamoyl}thiophene-2-carboxylic acid
    1952
    1MV
    CHEMBL2347862
    ZINC000095602470    		 2 C14 H15 N3 O6 P2 S InChI=1S/C14H15N3O6P2S/c1
    -8-2-4-9(5-3-8)11-6-10-12
    (15-7-16-13(10)26-11)17-1
    4(24(18,19)20)25(21,22)23
    /h2-7,14H,1H3,(H,15,16,17
    )(H2,18,19,20)(H2,21,22,2
    3);
    SFWLGYOMOJOLFV-UHFFFAOYSA-N    		 Cc1ccc(cc1)c2sc3ncnc(NC([P](O)(O)=O)[P](
    O)(O)=O)c3c2; O=P(O)(O)C(Nc1ncnc2sc(cc12
    )c3ccc(cc3)C)P(=O)(O)O; Cc1ccc(cc1)c2cc3
    c(ncnc3s2)NC(P(=O)(O)O)P(=O)(O)O    		 ({[6-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino}methanediyl)bis(phosphonic acid)
    1953
    1MW
    CHEMBL3287790
    ZINC000098207994    		 2 C15 H15 N O6 S2 InChI=1S/C15H15NO6S2/c17-
    14(18)11-5-3-10(4-6-11)2-
    1-8-16-24(21,22)12-7-9-23
    -13(12)15(19)20/h3-7,9,16
    H,1-2,8H2,(H,17,18)(H,19,
    20);
    RHIBLGJRPQSXPL-UHFFFAOYSA-N    		 c1cc(ccc1CCCNS(=O)(=O)c2ccsc2C(=O)O)C(=O
    )O; O=S(=O)(c1c(scc1)C(=O)O)NCCCc2ccc(C(
    =O)O)cc2; OC(=O)c1ccc(CCCN[S](=O)(=O)c2c
    csc2C(O)=O)cc1    		 3-{[3-(4-carboxyphenyl)propyl]sulfamoyl}thiophene-2-carboxylic acid
    1954
    1MX
    CHEMBL3098917
    ZINC000095920874    		 1 C16 H16 N8 O3 InChI=1S/C16H16N8O3/c17-1
    5-23-12-11(14(26)24-15)20
    -8-10(22-12)13(25)18-6-7-
    19-16(27)21-9-4-2-1-3-5-9
    /h1-5,8H,6-7H2,(H,18,25)(
    H2,19,21,27)(H3,17,22,23,
    24,26);
    UGNDSTADFKFZJF-UHFFFAOYSA-N    		 NC1=Nc2nc(cnc2C(=O)N1)C(=O)NCCNC(=O)Nc3c
    cccc3; c1ccc(cc1)NC(=O)NCCNC(=O)c2cnc3c(
    n2)N=C(NC3=O)N; O=C(Nc1ccccc1)NCCNC(=O)c
    2nc3N=C(N)NC(=O)c3nc2    		 2-amino-4-oxo-N-{2-[(phenylcarbamoyl)amino]ethyl}-3,4-dihydropteridine-7-carboxamide
    1955
    1MY
    CHEMBL2347393
    ZINC000095605306    		 3 C22 H23 Cl2 N O5 InChI=1S/C22H23Cl2NO5/c1-
    2-17(12-26)25-20(13-6-8-1
    5(23)9-7-13)21(14-4-3-5-1
    6(24)10-14)30-18(22(25)29
    )11-19(27)28/h3-10,17-18,
    20-21,26H,2,11-12H2,1H3,(
    H,27,28)/t17-,18-,20+,21-
    /m0/s1;
    GOJFTLJDUNFYCJ-MMKMLUHNSA-N    		 CC[C@@H](CO)N1[C@@H]([C@@H](O[C@@H](CC(O
    )=O)C1=O)c2cccc(Cl)c2)c3ccc(Cl)cc3; CCC(
    CO)N1C(C(OC(C1=O)CC(=O)O)c2cccc(c2)Cl)c3
    ccc(cc3)Cl; CC[CH](CO)N1[CH]([CH](O[CH](
    CC(O)=O)C1=O)c2cccc(Cl)c2)c3ccc(Cl)cc3;
    CC[C@@H](CO)N1[C@@H]([C@@H](O[C@H](C1=O)
    CC(=O)O)c2cccc(c2)Cl)c3ccc(cc3)Cl; Clc1c
    ccc(c1)C3OC(C(=O)N(C3c2ccc(Cl)cc2)C(CC)C
    O)CC(=O)O    		 {(2S,5R,6S)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-[(2S)-1-hydroxybutan-2-yl]-3-oxomorpholin-2-yl}acetic acid
    1956
    1MZ
    DB02671    		 12 C4 H7 N2 InChI=1S/C4H6N2/c1-6-3-2-
    5-4-6/h2-4H,1H3/p+1;
    MCTWTZJPVLRJOU-UHFFFAOYSA-O    		 Cn1cc[nH+]c1; c1c[nH+]cn1C 1-METHYLIMIDAZOLE
    1957
    1N
    CHEMBL506022    		 2 C28 H37 N13 O2 InChI=1S/C28H37N13O2/c29-
    25(30)38-16-3-1-15(2-4-16
    )37-21-13-22(41-28(35)36)
    24(43-20-11-7-18(8-12-20)
    40-27(33)34)14-23(21)42-1
    9-9-5-17(6-10-19)39-26(31
    )32/h1-12,21-24,37H,13-14
    H2,(H4,29,30,38)(H4,31,32
    ,39)(H4,33,34,40)(H4,35,3
    6,41)/t21-,22+,23-,24+/m0
    /s1;
    PKMXMBXOZUEHDV-UARRHKHWSA-N    		 NC(=N)N[CH]1C[CH](Nc2ccc(NC(N)=N)cc2)[CH
    ](C[CH]1Oc3ccc(NC(N)=N)cc3)Oc4ccc(NC(N)=
    N)cc4; NC(=N)N[C@@H]1C[C@H](Nc2ccc(NC(N)
    =N)cc2)[C@H](C[C@H]1Oc3ccc(NC(N)=N)cc3)O
    c4ccc(NC(N)=N)cc4; [H]/N=C(/N)\Nc1ccc(cc
    1)N[C@H]2C[C@H]([C@@H](C[C@@H]2Oc3ccc(cc
    3)N/C(=N\[H])/N)Oc4ccc(cc4)N/C(=N/[H])/N
    )N/C(=N/[H])/N; c1cc(ccc1NC2CC(C(CC2Oc3c
    cc(cc3)NC(=N)N)Oc4ccc(cc4)NC(=N)N)NC(=N)
    N)NC(=N)N    		 1-[(1~{R},2~{R},4~{S},5~{S})-2,4-bis(4-carbamimidamidophenoxy)-5-[(4-carbamimidamidophenyl)amino]cyclohexyl]guanidine
    1958
    1N0
    ZINC000001589641    		 5 C14 H20 N2 O4 InChI=1S/C14H20N2O4/c17-1
    1-5-6-12(18)15(11)9-3-1-2
    -4-10-16-13(19)7-8-14(16)
    20/h1-10H2;
    PBFKSBAPGGMKKJ-UHFFFAOYSA-N    		 O=C1CCC(=O)N1CCCCCCN2C(=O)CCC2=O; O=C1N(
    C(=O)CC1)CCCCCCN2C(=O)CCC2=O; C1CC(=O)N(
    C1=O)CCCCCCN2C(=O)CCC2=O    		 1,1'-hexane-1,6-diyldipyrrolidine-2,5-dione;
    bis(maleimido)hexane, bound form
    1959
    1N1
    CHEMBL1421
    DB01254
    ZINC000003986735    		 41 C22 H26 Cl N7 O2 S InChI=1S/C22H26ClN7O2S/c1
    -14-4-3-5-16(23)20(14)28-
    21(32)17-13-24-22(33-17)2
    7-18-12-19(26-15(2)25-18)
    30-8-6-29(7-9-30)10-11-31
    /h3-5,12-13,31H,6-11H2,1-
    2H3,(H,28,32)(H,24,25,26,
    27);
    ZBNZXTGUTAYRHI-UHFFFAOYSA-N    		 Cc1cccc(c1NC(=O)c2cnc(s2)Nc3cc(nc(n3)C)N
    4CCN(CC4)CCO)Cl; Clc1cccc(c1NC(=O)c2sc(n
    c2)Nc4nc(nc(N3CCN(CCO)CC3)c4)C)C; Cc1nc(
    Nc2sc(cn2)C(=O)Nc3c(C)cccc3Cl)cc(n1)N4CC
    N(CCO)CC4    		 N-(2-CHLORO-6-METHYLPHENYL)-2-({6-[4-(2-HYDROXYETHYL)PIPERAZIN-1-YL]-2-METHYLPYRIMIDIN-4-YL}AMINO)-1,3-THIAZOLE-5-CARBOXAMIDE;
    Dasatinib
    1960
    1N2
    ZINC000138455635    		 3 C10 H12 N2 O4 InChI=1S/C10H12N2O4/c13-7
    -1-2-8(14)11(7)5-6-12-9(1
    5)3-4-10(12)16/h1-6H2;
    ZFMTZVFTWHQGNQ-UHFFFAOYSA-N    		 O=C1CCC(N1CCN2C(=O)CCC2=O)=O; O=C1CCC(=O
    )N1CCN2C(=O)CCC2=O; C1CC(=O)N(C1=O)CCN2C
    (=O)CCC2=O    		 1,1'-ethane-1,2-diyldipyrrolidine-2,5-dione
    1961
    1N3
    CHEMBL2011932
    ZINC000084603150    		 1 C21 H25 Br N6 O2 InChI=1S/C21H25BrN6O2/c1-
    30-14-5-3-13(4-6-14)18-27
    -17-16(15(22)11-26-19(17)
    28-18)24-9-2-10-25-20(29)
    21(12-23)7-8-21/h3-6,11H,
    2,7-10,12,23H2,1H3,(H,25,
    29)(H2,24,26,27,28);
    XUELBKVSGYWSKD-UHFFFAOYSA-N    		 O=C(NCCCNc3c(Br)cnc2c3nc(c1ccc(OC)cc1)n2
    )C4(CN)CC4; COc1ccc(cc1)c2[nH]c3c(n2)c(c
    (cn3)Br)NCCCNC(=O)C4(CC4)CN; COc1ccc(cc1
    )c2[nH]c3ncc(Br)c(NCCCNC(=O)C4(CN)CC4)c3
    n2    		 1-(aminomethyl)-N-(3-{[6-bromo-2-(4-methoxyphenyl)-3H-imidazo[4,5-b]pyridin-7-yl]amino}propyl)cyclopropanecarboxamide
    1962
    1N4
    CHEMBL444979
    ZINC000040829533    		 2 C8 H13 N3 O3 InChI=1S/C8H13N3O3/c1-2-3
    -5-4-10-11(14)7(5)6(9)8(1
    2)13/h4,6,14H,2-3,9H2,1H3
    ,(H,12,13)/t6-/m1/s1;
    SSPXLOGHCJIQFQ-ZCFIWIBFSA-N    		 O=C(O)C(c1c(cnn1O)CCC)N; CCCc1cnn(c1C(C(
    =O)O)N)O; CCCc1cnn(O)c1[CH](N)C(O)=O; CC
    Cc1cnn(O)c1[C@@H](N)C(O)=O; CCCc1cnn(c1[
    C@H](C(=O)O)N)O    		 (2R)-amino(1-hydroxy-4-propyl-1H-pyrazol-5-yl)ethanoic acid
    1963
    1N5
    ZINC000058631566    		 1 C7 H14 O5 InChI=1S/C7H14O5/c8-3-1-2
    -5(9)4-6(10)7(11)12/h5-6,
    8-10H,1-4H2,(H,11,12)/t5-
    ,6+/m0/s1;
    UZWBQTOHZVUOKI-NTSWFWBYSA-N    		 OCCC[C@H](O)C[C@@H](O)C(O)=O; C(CC(CC(C(
    =O)O)O)O)CO; OCCC[CH](O)C[CH](O)C(O)=O;
    C(C[C@@H](C[C@H](C(=O)O)O)O)CO; O=C(O)C(
    O)CC(O)CCCO    		 (2R,4S)-2,4,7-trihydroxyheptanoic acid
    1964
    1N6    		 1 C20 H21 F3 N6 O InChI=1S/C20H21F3N6O/c21-
    20(22,23)11-2-1-3-14(10-1
    1)26-17-16-15(8-9-25-18(1
    6)30)28-19(29-17)27-13-6-
    4-12(24)5-7-13/h1-3,8-10,
    12-13H,4-7,24H2,(H,25,30)
    (H2,26,27,28,29)/t12-,13-;
    VWACYUAZKMPNOH-JOCQHMNTSA-N    		 c1cc(cc(c1)Nc2c3c(nc(n2)NC4CCC(CC4)N)C=C
    NC3=O)C(F)(F)F; N[CH]1CC[CH](CC1)Nc2nc(N
    c3cccc(c3)C(F)(F)F)c4C(=O)NC=Cc4n2; FC(F
    )(F)c1cc(ccc1)Nc3nc(nc2C=CNC(=O)c23)NC4C
    CC(N)CC4; N[C@H]1CC[C@@H](CC1)Nc2nc(Nc3c
    ccc(c3)C(F)(F)F)c4C(=O)NC=Cc4n2    		 2-[(trans-4-aminocyclohexyl)amino]-4-{[3-(trifluoromethyl)phenyl]amino}pyrido[4,3-d]pyrimidin-5(6H)-one
    1965
    1N7    		 154 C32 H59 N2 O8 S InChI=1S/C32H58N2O8S/c1-2
    0(7-10-29(39)33-13-6-14-3
    4(4,5)18-23(36)19-43(40,4
    1)42)24-8-9-25-30-26(17-2
    8(38)32(24,25)3)31(2)12-1
    1-22(35)15-21(31)16-27(30
    )37/h20-28,30,35-38H,6-19
    H2,1-5H3,(H-,33,39,40,41,
    42)/p+1/t20-,21+,22-,23?,
    24-,25+,26+,27-,28+,30+,3
    1+,32-/m1/s1;
    GUQQBLRVXOUDTN-XOHPMCGNSA-O    		 C[C@H](CCC(=O)NCCC[N+](C)(C)CC(O)C[S](O)
    (=O)=O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@
    @H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C
    @]12C; O=S(=O)(O)CC(O)C[N+](C)(C)CCCNC(=
    O)CCC(C3CCC2C1C(O)CC4CC(O)CCC4(C)C1CC(O)
    C23C)C; C[C@H](CCC(=O)NCCC[N+](C)(C)CC(C
    S(=O)(=O)O)O)[C@H]1CC[C@@H]2[C@@]1([C@H]
    (C[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@
    H](C4)O)C)O)O)C; CC(CCC(=O)NCCC[N+](C)(C
    )CC(CS(=O)(=O)O)O)C1CCC2C1(C(CC3C2C(CC4C
    3(CCC(C4)O)C)O)O)C; C[CH](CCC(=O)NCCC[N+
    ](C)(C)CC(O)C[S](O)(=O)=O)[CH]1CC[CH]2[C
    H]3[CH](O)C[CH]4C[CH](O)CC[C]4(C)[CH]3C[
    CH](O)[C]12C    		 CHAPSO;
    2-hydroxy-N,N-dimethyl-3-sulfo-N-(3-{[(3beta,5beta,7beta,12beta)-3,7,12-trihydroxy-24-oxocholan-24-yl]amino}propyl)propan-1-aminium
    1966
    1N8
    CHEMBL212953
    ZINC000016052295    		 2 C30 H31 F3 N6 O2 InChI=1S/C30H31F3N6O2/c1-
    5-39(6-2)17-27(40)36-25-1
    2-10-22(30(31,32)33)15-26
    (25)37-28(41)20-8-7-18(3)
    23(14-20)19-9-11-24-21(13
    -19)16-35-29(34-4)38-24/h
    7-16H,5-6,17H2,1-4H3,(H,3
    6,40)(H,37,41)(H,34,35,38
    );
    YGLITMMDQOZAHY-UHFFFAOYSA-N    		 FC(F)(F)c1cc(c(NC(=O)CN(CC)CC)cc1)NC(=O)
    c4cc(c3cc2c(nc(nc2)NC)cc3)c(cc4)C; CCN(C
    C)CC(=O)Nc1ccc(cc1NC(=O)c2ccc(c(c2)c3ccc
    4c(c3)cnc(n4)NC)C)C(F)(F)F; CCN(CC)CC(=O
    )Nc1ccc(cc1NC(=O)c2ccc(C)c(c2)c3ccc4nc(N
    C)ncc4c3)C(F)(F)F    		 N-{2-[(N,N-DIETHYLGLYCYL)AMINO]-5-(TRIFLUOROMETHYL)PHENYL}-4-METHYL-3-[2-(METHYLAMINO)QUINAZOLIN-6-YL]BENZAMIDE;
    AMINOQUINAZOLINE 36
    1967
    1N9
    CHEMBL386760
    ZINC000024815575    		 1 C37 H46 N6 O7 InChI=1S/C37H46N6O7/c1-25
    -10-8-11-26(2)34(25)50-37
    (44)43(29-13-12-28(45-4)2
    4-30(29)46-5)33-14-15-38-
    36(40-33)39-27-22-31(47-6
    )35(32(23-27)48-7)49-21-9
    -16-42-19-17-41(3)18-20-4
    2/h8,10-15,22-24H,9,16-21
    H2,1-7H3,(H,38,39,40);
    VSJXTUFWPAOYLC-UHFFFAOYSA-N    		 O=C(Oc1c(cccc1C)C)N(c2ccc(OC)cc2OC)c3nc(
    ncc3)Nc5cc(OC)c(OCCCN4CCN(CC4)C)c(OC)c5;
    Cc1cccc(c1OC(=O)N(c2ccc(cc2OC)OC)c3ccnc
    (n3)Nc4cc(c(c(c4)OC)OCCCN5CCN(CC5)C)OC)C
    ; COc1ccc(N(C(=O)Oc2c(C)cccc2C)c3ccnc(Nc
    4cc(OC)c(OCCCN5CCN(C)CC5)c(OC)c4)n3)c(OC
    )c1    		 2,6-DIMETHYLPHENYL 2-(3,5-DIMETHOXY-4-(3-(4-METHYLPIPERAZIN-1-YL)PROPOXY)PHENYLAMINO)PYRIMIDIN- 4-YL(2,4-DIMETHOXYPHENYL)CARBAMATE
    1968
    1NA    		 0 C9 H17 N O6 InChI=1/C9H17NO6/c1-4(12)
    10-6-8(14)7(13)5(3-11)16-
    9(6)15-2/h5-9,11,13-14H,3
    H2,1-2H3,(H,10,12)/t5-,6-
    ,7-,8-,9-/m1/s1/f/h10H;
    ZEVOCXOZYFLVKN-XFMOIPCLDG    		 CO[CH]1O[CH](CO)[CH](O)[CH](O)[CH]1NC(C)
    =O; CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)
    [C@H]1NC(C)=O; O=C(NC1C(O)C(O)C(OC1OC)CO
    )C; CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C
    @H]1OC)CO)O)O; CC(=O)NC1C(C(C(OC1OC)CO)O
    )O    		 N-ACETYL-O-METHYL-D-GLUCOSAMINE;
    1NA
    1969
    1NB
    DB06901
    ZINC000003872725    		 1 C10 H16 O2 InChI=1S/C10H16O2/c1-2-4-
    8(7-11)9-5-3-6-10(9)12/h2
    ,7-10,12H,1,3-6H2/t8-,9+,
    10-/m0/s1;
    NEWBFDLFXDTFGD-AEJSXWLSSA-N    		 O=CC(C/C=C)C1CCCC1O; O[CH]1CCC[CH]1[CH](
    CC=C)C=O; O[C@H]1CCC[C@@H]1[C@@H](CC=C)C
    =O; C=CCC(C=O)C1CCCC1O; C=CC[C@@H](C=O)[
    C@H]1CCC[C@@H]1O    		 2-(2-HYDROXY-CYCLOPENTYL)-PENT-4-ENAL;
    GR143783
    1970
    1ND
    CHEMBL1649659
    ZINC000008513638    		 3 C19 H20 F3 N3 O InChI=1S/C19H20F3N3O/c20-
    19(21,22)17-15-5-1-2-6-16
    (15)25(23-17)14-9-7-13(8-
    10-14)18(26)24-11-3-4-12-
    24/h7-10H,1-6,11-12H2;
    PMXYSSZJPIWCHI-UHFFFAOYSA-N    		 FC(F)(F)c1nn(c2ccc(cc2)C(=O)N3CCCC3)c4CC
    CCc14; FC(F)(F)c1nn(c2c1CCCC2)c4ccc(C(=O
    )N3CCCC3)cc4; c1cc(ccc1C(=O)N2CCCC2)n3c4
    c(c(n3)C(F)(F)F)CCCC4    		 1-[4-(1-PYRROLIDINYLCARBONYL)PHENYL]-3-(TRIFLUOROMETHYL)-4,5,6,7-TETRAHYDRO-1H-INDAZOLE
    1971
    1NE
    CHEMBL1594422
    ZINC000000543809    		 3 C17 H18 F3 N3 O InChI=1S/C17H18F3N3O/c1-2
    2(2)16(24)11-7-9-12(10-8-
    11)23-14-6-4-3-5-13(14)15
    (21-23)17(18,19)20/h7-10H
    ,3-6H2,1-2H3;
    UDKLBQULCJTEOC-UHFFFAOYSA-N    		 CN(C)C(=O)c1ccc(cc1)n2nc(c3CCCCc23)C(F)(
    F)F; FC(F)(F)c1nn(c2c1CCCC2)c3ccc(C(=O)N
    (C)C)cc3; CN(C)C(=O)c1ccc(cc1)n2c3c(c(n2
    )C(F)(F)F)CCCC3    		 N,N-DIMETHYL-4-[3-(TRIFLUOROMETHYL)-4,5,6,7-TETRAHYDRO-1H-INDAZOL-1-YL]BENZAMIDE
    1972
    1NF
    CHEMBL1649674
    ZINC000066102609    		 3 C19 H19 F4 N3 O InChI=1S/C19H19F4N3O/c20-
    15-10-13(8-7-12(15)11-25-
    9-3-6-17(25)27)26-16-5-2-
    1-4-14(16)18(24-26)19(21,
    22)23/h7-8,10H,1-6,9,11H2;
    FMFRNCRYWTXTOL-UHFFFAOYSA-N    		 c1cc(c(cc1n2c3c(c(n2)C(F)(F)F)CCCC3)F)CN
    4CCCC4=O; Fc1cc(ccc1CN2CCCC2=O)n3nc(c4CC
    CCc34)C(F)(F)F; O=C1N(CCC1)Cc2ccc(cc2F)n
    3nc(c4c3CCCC4)C(F)(F)F    		 N,N-DIMETHYL-4-[3-(TRIFLUOROMETHYL)-4,5,6,7-TETRAHYDRO-1H-INDAZOL-1-YL]BENZAMIDE
    1973
    1NG
    CHEMBL1649664
    ZINC000066112240    		 3 C20 H22 F3 N3 O InChI=1S/C20H22F3N3O/c21-
    20(22,23)19-16-5-1-2-6-17
    (16)26(24-19)15-9-7-14(8-
    10-15)13-18(27)25-11-3-4-
    12-25/h7-10H,1-6,11-13H2;
    PGXLUSOTMSRODM-UHFFFAOYSA-N    		 FC(F)(F)c1nn(c2c1CCCC2)c3ccc(cc3)CC(=O)N
    4CCCC4; c1cc(ccc1CC(=O)N2CCCC2)n3c4c(c(n
    3)C(F)(F)F)CCCC4; FC(F)(F)c1nn(c2ccc(CC(
    =O)N3CCCC3)cc2)c4CCCCc14    		 1-{4-[2-OXO-2-(1-PYRROLIDINYL)ETHYL]PHENYL}-3-( TRIFLUOROMETHYL)-4,5,6,7-TETRAHYDRO-1H-INDAZOLE
    1974
    1NH
    ZINC000015855180    		 1 C24 H30 O9 P2 InChI=1S/C24H30O9P2/c1-19
    (14-15-32-35(29,30)33-34(
    26,27)28)8-6-9-20(2)17-31
    -18-21-10-7-13-23(16-21)2
    4(25)22-11-4-3-5-12-22/h3
    -5,7,9-14,16H,6,8,15,17-1
    8H2,1-2H3,(H,29,30)(H2,26
    ,27,28)/b19-14+,20-9+;
    IRMXEEMZDGNJKM-APFDVHGWSA-N    		 O=P(O)(O)OP(=O)(O)OC/C=C(\C)CC/C=C(/COCc
    1cc(ccc1)C(=O)c2ccccc2)C; C\C(CC\C=C(/C)
    COCc1cccc(c1)C(=O)c2ccccc2)=C/CO[P@@](O)
    (=O)O[P](O)(O)=O; CC(CCC=C(C)COCc1cccc(c
    1)C(=O)c2ccccc2)=CCO[P](O)(=O)O[P](O)(O)
    =O; CC(=CCOP(=O)(O)OP(=O)(O)O)CCC=C(C)CO
    Cc1cccc(c1)C(=O)c2ccccc2; C/C(=C\CO[P@](
    =O)(O)OP(=O)(O)O)/CC\C=C(/C)\COCc1cccc(c
    1)C(=O)c2ccccc2    		 (2E,6E)-8-[(3-BENZOYLBENZYL)OXY]-3,7-DIMETHYLOCTA-2,6-DIENYL TRIHYDROGEN DIPHOSPHATE
    1975
    1NI    		 0 C45 H58 N6 O7 InChI=1/C45H58N6O7/c1-7-3
    5(43(56)50-37(42(46)55)23
    -31-18-12-16-29-14-8-10-2
    0-33(29)31)48-40(54)25-39
    (53)36(22-26(2)3)49-45(58
    )41(27(4)5)51-44(57)38(47
    -28(6)52)24-32-19-13-17-3
    0-15-9-11-21-34(30)32/h8-
    21,26-27,35-39,41,53H,7,2
    2-25H2,1-6H3,(H2,46,55)(H
    ,47,52)(H,48,54)(H,49,58)
    (H,50,56)(H,51,57)/t35-,3
    6-,37-,38-,39-,41-/m0/s1/
    f/h47-51H,46H2;
    ACPDNLLISIAERE-GQSHMDMSDG    		 CCC(C(=O)NC(Cc1cccc2c1cccc2)C(=O)N)NC(=O
    )CC(C(CC(C)C)NC(=O)C(C(C)C)NC(=O)C(Cc3cc
    cc4c3cccc4)NC(=O)C)O; CC[C@@H](C(=O)N[C@
    @H](Cc1cccc2c1cccc2)C(=O)N)NC(=O)C[C@@H]
    ([C@H](CC(C)C)NC(=O)[C@H](C(C)C)NC(=O)[C
    @H](Cc3cccc4c3cccc4)NC(=O)C)O; CC[CH](NC
    (=O)C[CH](O)[CH](CC(C)C)NC(=O)[CH](NC(=O
    )[CH](Cc1cccc2ccccc12)NC(C)=O)C(C)C)C(=O
    )N[CH](Cc3cccc4ccccc34)C(N)=O; O=C(N)C(N
    C(=O)C(NC(=O)CC(O)C(NC(=O)C(NC(=O)C(NC(=
    O)C)Cc2cccc1ccccc12)C(C)C)CC(C)C)CC)Cc4c
    3ccccc3ccc4; CC[C@H](NC(=O)C[C@H](O)[C@H
    ](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc
    c2ccccc12)NC(C)=O)C(C)C)C(=O)N[C@@H](Cc3
    cccc4ccccc34)C(N)=O    		 4-[2-(2-ACETYLAMINO-3-NAPHTHALEN-1-YL-PROPIONYLAMINO)-3-METHYL-BUTYRYLAMINO]-3-HYDROXY-6-METHYL-HEPTANOIC ACID [1-(1-CARBAMOYL-2-NAPHTHALEN-1-YL-ETHYLCARBAMOYL)-PROPYL]-AMIDE;
    LP-130
    1976
    1NJ
    CHEMBL2417904
    ZINC000014953429    		 1 C28 H31 N5 O6 InChI=1S/C28H31N5O6/c1-28
    (2,3)21(14-34)32-25(35)16
    -7-10-18(20(13-16)27(37)3
    8)19-11-12-22(39-4)33-23(
    19)26(36)31-17-8-5-15(6-9
    -17)24(29)30/h5-13,21,34H
    ,14H2,1-4H3,(H3,29,30)(H,
    31,36)(H,32,35)(H,37,38)/
    t21-/m1/s1;
    KPACBFJTZSMBKD-OAQYLSRUSA-N    		 COc1ccc(c2ccc(cc2C(O)=O)C(=O)N[CH](CO)C(
    C)(C)C)c(n1)C(=O)Nc3ccc(cc3)C(N)=N; O=C(
    O)c3c(c1c(nc(OC)cc1)C(=O)Nc2ccc(C(=[N@H]
    )N)cc2)ccc(C(=O)NC(C(C)(C)C)CO)c3; CC(C)
    (C)C(CO)NC(=O)c1ccc(c(c1)C(=O)O)c2ccc(nc
    2C(=O)Nc3ccc(cc3)C(=N)N)OC; COc1ccc(c2cc
    c(cc2C(O)=O)C(=O)N[C@H](CO)C(C)(C)C)c(n1
    )C(=O)Nc3ccc(cc3)C(N)=N; [H]/N=C(\c1ccc(
    cc1)NC(=O)c2c(ccc(n2)OC)c3ccc(cc3C(=O)O)
    C(=O)N[C@H](CO)C(C)(C)C)/N    		 2-{2-[(4-carbamimidoylphenyl)carbamoyl]-6-methoxypyridin-3-yl}-5-{[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]carbamoyl}benzoic acid
    1977
    1NK
    CHEMBL2417906
    ZINC000096283214    		 1 C30 H31 N5 O6 InChI=1S/C30H31N5O6/c1-30
    (2,3)23(15-36)34-27(37)17
    -5-7-20(22(14-17)29(39)40
    )21-9-10-24(41-4)35-25(21
    )28(38)33-18-6-8-19-16(13
    -18)11-12-32-26(19)31/h5-
    14,23,36H,15H2,1-4H3,(H2,
    31,32)(H,33,38)(H,34,37)(
    H,39,40)/t23-/m1/s1;
    GCBXPOHPNDVIFD-HSZRJFAPSA-N    		 COc1ccc(c2ccc(cc2C(O)=O)C(=O)N[C@H](CO)C
    (C)(C)C)c(n1)C(=O)Nc3ccc4c(N)nccc4c3; O=
    C(O)c1cc(C(=O)NC(C(C)(C)C)CO)ccc1c2ccc(O
    C)nc2C(=O)Nc4cc3ccnc(c3cc4)N; CC(C)(C)C(
    CO)NC(=O)c1ccc(c(c1)C(=O)O)c2ccc(nc2C(=O
    )Nc3ccc4c(c3)ccnc4N)OC; CC(C)(C)[C@@H](C
    O)NC(=O)c1ccc(c(c1)C(=O)O)c2ccc(nc2C(=O)
    Nc3ccc4c(c3)ccnc4N)OC; COc1ccc(c2ccc(cc2
    C(O)=O)C(=O)N[CH](CO)C(C)(C)C)c(n1)C(=O)
    Nc3ccc4c(N)nccc4c3    		 2-{2-[(1-aminoisoquinolin-6-yl)carbamoyl]-6-methoxypyridin-3-yl}-5-{[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]carbamoyl}benzoic acid
    1978
    1NL
    CHEMBL2417910
    ZINC000096283211    		 1 C28 H30 N4 O7 InChI=1S/C28H30N4O7/c1-28
    (2,3)21(14-33)31-25(35)16
    -8-9-18(20(13-16)27(37)38
    )19-10-11-22(39-4)32-23(1
    9)26(36)30-17-7-5-6-15(12
    -17)24(29)34/h5-13,21,33H
    ,14H2,1-4H3,(H2,29,34)(H,
    30,36)(H,31,35)(H,37,38)/
    t21-/m1/s1;
    QOJVSMMGUMUYEI-OAQYLSRUSA-N    		 O=C(N)c1cc(ccc1)NC(=O)c3nc(OC)ccc3c2ccc(
    C(=O)NC(C(C)(C)C)CO)cc2C(=O)O; CC(C)(C)[
    C@@H](CO)NC(=O)c1ccc(c(c1)C(=O)O)c2ccc(n
    c2C(=O)Nc3cccc(c3)C(=O)N)OC; COc1ccc(c2c
    cc(cc2C(O)=O)C(=O)N[CH](CO)C(C)(C)C)c(n1
    )C(=O)Nc3cccc(c3)C(N)=O; COc1ccc(c2ccc(c
    c2C(O)=O)C(=O)N[C@H](CO)C(C)(C)C)c(n1)C(
    =O)Nc3cccc(c3)C(N)=O; CC(C)(C)C(CO)NC(=O
    )c1ccc(c(c1)C(=O)O)c2ccc(nc2C(=O)Nc3cccc
    (c3)C(=O)N)OC    		 2-{2-[(3-carbamoylphenyl)carbamoyl]-6-methoxypyridin-3-yl}-5-{[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]carbamoyl}benzoic acid
    1979
    1NM
    CHEMBL2426582
    ZINC000095921333    		 4 C17 H18 F N5 O2 S2 InChI=1S/C17H18FN5O2S2/c1
    -24-12-3-2-10(6-13(12)25-
    5-4-18)16-21-11(8-26-16)9
    -27-17-22-14(19)7-15(20)2
    3-17/h2-3,6-8H,4-5,9H2,1H
    3,(H4,19,20,22,23);
    ZWMGIFUNVAXYGP-UHFFFAOYSA-N    		 COc1ccc(cc1OCCF)c2nc(cs2)CSc3nc(cc(n3)N)
    N; COc1ccc(cc1OCCF)c2scc(CSc3nc(N)cc(N)n
    3)n2; FCCOc1c(OC)ccc(c1)c2nc(cs2)CSc3nc(
    N)cc(n3)N    		 2-[({2-[3-(2-fluoroethoxy)-4-methoxyphenyl]-1,3-thiazol-4-yl}methyl)sulfanyl]pyrimidine-4,6-diamine
    1980
    1NN
    CHEMBL2426598
    ZINC000095921200    		 3 C19 H22 F N5 O2 S2 InChI=1S/C19H22FN5O2S2/c1
    -3-15-12(10-28-19-24-16(2
    1)9-17(22)25-19)23-18(29-
    15)11-4-5-13(26-2)14(8-11
    )27-7-6-20/h4-5,8-9H,3,6-
    7,10H2,1-2H3,(H4,21,22,24
    ,25);
    BLYJASYJWHXVPZ-UHFFFAOYSA-N    		 FCCOc1c(OC)ccc(c1)c2nc(c(s2)CC)CSc3nc(N)
    cc(n3)N; CCc1sc(nc1CSc2nc(N)cc(N)n2)c3cc
    c(OC)c(OCCF)c3; CCc1c(nc(s1)c2ccc(c(c2)O
    CCF)OC)CSc3nc(cc(n3)N)N    		 2-[({5-ethyl-2-[3-(2-fluoroethoxy)-4-methoxyphenyl]-1,3-thiazol-4-yl}methyl)sulfanyl]pyrimidine-4,6-diamine
    1981
    1NO
    CHEMBL2426588
    ZINC000096283870    		 4 C18 H20 F N5 O2 S2 InChI=1S/C18H20FN5O2S2/c1
    -10-12(9-27-18-23-15(20)8
    -16(21)24-18)22-17(28-10)
    11-3-4-13(25-2)14(7-11)26
    -6-5-19/h3-4,7-8H,5-6,9H2
    ,1-2H3,(H4,20,21,23,24);
    KKVXVGPJAGIJNR-UHFFFAOYSA-N    		 Cc1c(nc(s1)c2ccc(c(c2)OCCF)OC)CSc3nc(cc(
    n3)N)N; COc1ccc(cc1OCCF)c2sc(C)c(CSc3nc(
    N)cc(N)n3)n2; FCCOc1c(OC)ccc(c1)c2nc(c(s
    2)C)CSc3nc(N)cc(n3)N    		 2-[({2-[3-(2-fluoroethoxy)-4-methoxyphenyl]-5-methyl-1,3-thiazol-4-yl}methyl)sulfanyl]pyrimidine-4,6-diamine
    1982
    1NP
    CHEMBL122617
    ZINC000004292977    		 28 C10 H8 O InChI=1S/C10H8O/c11-10-7-
    3-5-8-4-1-2-6-9(8)10/h1-7
    ,11H;
    KJCVRFUGPWSIIH-UHFFFAOYSA-N    		 c1ccc2c(c1)cccc2O; Oc2cccc1ccccc12; Oc1c
    ccc2ccccc12    		 1-NAPHTHOL;
    naphthalen-1-ol
    1983
    1NQ
    CHEMBL2332039
    ZINC000095592606    		 1 C22 H26 N6 O3 S2 InChI=1S/C22H26N6O3S2/c1-
    2-24-21(30)15-3-4-16(32-1
    5)22(31)25-8-5-13-6-9-28(
    10-7-13)20-18-14(26-12-27
    -20)11-17(33-18)19(23)29/
    h3-4,11-13H,2,5-10H2,1H3,
    (H2,23,29)(H,24,30)(H,25,
    31);
    IXDTWYVAYLILOL-UHFFFAOYSA-N    		 CCNC(=O)c1ccc(s1)C(=O)NCCC2CCN(CC2)c3c4c
    (cc(s4)C(=O)N)ncn3; CCNC(=O)c1sc(cc1)C(=
    O)NCCC2CCN(CC2)c3ncnc4cc(sc34)C(N)=O; O=
    C(c4sc(C(=O)NCCC3CCN(c2ncnc1c2sc(C(=O)N)
    c1)CC3)cc4)NCC    		 N-{2-[1-(6-carbamoylthieno[3,2-d]pyrimidin-4-yl)piperidin-4-yl]ethyl}-N'-ethylthiophene-2,5-dicarboxamide
    1984
    1NR
    CHEMBL2332055
    ZINC000095587718    		 1 C19 H27 N5 O2 S InChI=1S/C19H27N5O2S/c1-1
    9(2,3)18(26)21-7-4-12-5-8
    -24(9-6-12)17-15-13(22-11
    -23-17)10-14(27-15)16(20)
    25/h10-12H,4-9H2,1-3H3,(H
    2,20,25)(H,21,26);
    NSPKBHVNVJWICU-UHFFFAOYSA-N    		 CC(C)(C)C(=O)NCCC1CCN(CC1)c2c3c(cc(s3)C(
    =O)N)ncn2; CC(C)(C)C(=O)NCCC1CCN(CC1)c2n
    cnc3cc(sc23)C(N)=O; O=C(NCCC3CCN(c2ncnc1
    c2sc(c1)C(=O)N)CC3)C(C)(C)C    		 4-(4-{2-[(2,2-dimethylpropanoyl)amino]ethyl}piperidin-1-yl)thieno[3,2-d]pyrimidine-6-carboxamide
    1985
    1NS
    CHEMBL2338810
    ZINC000095590722    		 2 C15 H21 N5 O3 S2 InChI=1S/C15H21N5O3S2/c1-
    25(22,23)19-5-2-10-3-6-20
    (7-4-10)15-13-11(17-9-18-
    15)8-12(24-13)14(16)21/h8
    -10,19H,2-7H2,1H3,(H2,16,
    21);
    BKOWIHMCGFRARN-UHFFFAOYSA-N    		 C[S](=O)(=O)NCCC1CCN(CC1)c2ncnc3cc(sc23)
    C(N)=O; CS(=O)(=O)NCCC1CCN(CC1)c2c3c(cc(
    s3)C(=O)N)ncn2; O=S(=O)(NCCC3CCN(c2ncnc1
    c2sc(c1)C(=O)N)CC3)C    		 4-(4-{2-[(methylsulfonyl)amino]ethyl}piperidin-1-yl)thieno[3,2-d]pyrimidine-6-carboxamide
    1986
    1NT
    ZINC000034951251    		 2 C8 H18 O15 P2 InChI=1S/C8H18O15P2/c9-3(
    1-8(15,7(13)14)23-25(19,2
    0)21)5(11)6(12)4(10)2-22-
    24(16,17)18/h3-6,9-12,15H
    ,1-2H2,(H,13,14)(H2,16,17
    ,18)(H2,19,20,21)/t3-,4-,
    5-,6-,8-/m1/s1;
    FGVVFQVXYXTAAW-HXUQBWEZSA-N    		 O[CH](CO[P](O)(O)=O)[CH](O)[CH](O)[CH](O
    )C[C](O)(O[P](O)(O)=O)C(O)=O; O[C@H](CO[
    P](O)(O)=O)[C@@H](O)[C@H](O)[C@H](O)C[C@
    @](O)(O[P](O)(O)=O)C(O)=O; C(C(C(C(C(COP
    (=O)(O)O)O)O)O)O)C(C(=O)O)(O)OP(=O)(O)O;
    C([C@H]([C@H]([C@@H]([C@@H](COP(=O)(O)O
    )O)O)O)O)[C@@](C(=O)O)(O)OP(=O)(O)O; O=P
    (O)(O)OCC(O)C(O)C(O)C(O)CC(O)(OP(=O)(O)O
    )C(=O)O    		 (2R,4R,5R,6R,7R)-2,4,5,6,7-PENTAHYDROXY-2,8-BIS(PHOSPHONOOXY)OCTANOIC ACID
    1987
    1NU
    CHEMBL2403315
    ZINC000095920809    		 2 C22 H12 F6 N2 O2 InChI=1S/C22H12F6N2O2/c23
    -12-7-17(24)15(18(25)8-12
    )10-30-11-29-21(31)14-9-1
    3(5-6-19(14)30)32-20-4-2-
    1-3-16(20)22(26,27)28/h1-
    9,11H,10H2;
    SELQSCGULJIZPA-UHFFFAOYSA-N    		 FC(F)(F)c4ccccc4Oc3ccc1c(C(=O)N=CN1Cc2c(
    F)cc(F)cc2F)c3; c1ccc(c(c1)C(F)(F)F)Oc2c
    cc3c(c2)C(=O)N=CN3Cc4c(cc(cc4F)F)F; Fc1c
    c(F)c(CN2C=NC(=O)c3cc(Oc4ccccc4C(F)(F)F)
    ccc23)c(F)c1    		 1-(2,4,6-trifluorobenzyl)-6-[2-(trifluoromethyl)phenoxy]quinazolin-4(1H)-one
    1988
    1NV
    CHEMBL3121217
    ZINC000095920673    		 2 C23 H13 F6 N3 O3 InChI=1S/C23H13F6N3O3/c24
    -11-6-16(25)15(17(26)7-11
    )9-32-10-31-22(34)14-8-12
    (4-5-18(14)32)35-19-3-1-2
    -13(21(30)33)20(19)23(27,
    28)29/h1-8,10H,9H2,(H2,30
    ,33);
    UJEKCTGHTGBATO-UHFFFAOYSA-N    		 NC(=O)c1cccc(Oc2ccc3N(Cc4c(F)cc(F)cc4F)C
    =NC(=O)c3c2)c1C(F)(F)F; c1cc(c(c(c1)Oc2c
    cc3c(c2)C(=O)N=CN3Cc4c(cc(cc4F)F)F)C(F)(
    F)F)C(=O)N; FC(F)(F)c4c(C(=O)N)cccc4Oc3c
    cc1c(C(=O)N=CN1Cc2c(F)cc(F)cc2F)c3    		 3-{[4-oxo-1-(2,4,6-trifluorobenzyl)-1,4-dihydroquinazolin-6-yl]oxy}-2-(trifluoromethyl)benzamide
    1989
    1NW
    CHEMBL3121219
    ZINC000098207995    		 2 C28 H16 F6 N4 O3 InChI=1S/C28H16F6N4O3/c29
    -15-9-21(30)20(22(31)10-1
    5)13-38-14-36-26(39)19-11
    -17(6-7-23(19)38)41-24-5-
    1-4-18(25(24)28(32,33)34)
    27(40)37-16-3-2-8-35-12-1
    6/h1-12,14H,13H2,(H,37,40
    );
    CIHFVIXMEBGFHF-UHFFFAOYSA-N    		 FC(F)(F)c5c(C(=O)Nc1cccnc1)cccc5Oc4ccc2c
    (C(=O)N=CN2Cc3c(F)cc(F)cc3F)c4; Fc1cc(F)
    c(CN2C=NC(=O)c3cc(Oc4cccc(C(=O)Nc5cccnc5
    )c4C(F)(F)F)ccc23)c(F)c1; c1cc(c(c(c1)Oc
    2ccc3c(c2)C(=O)N=CN3Cc4c(cc(cc4F)F)F)C(F
    )(F)F)C(=O)Nc5cccnc5    		 3-{[4-oxo-1-(2,4,6-trifluorobenzyl)-1,4-dihydroquinazolin-6-yl]oxy}-N-(pyridin-3-yl)-2-(trifluoromethyl)benzamide
    1990
    1NX
    CHEMBL2376436
    ZINC000095920538    		 4 C23 H25 N5 O3 InChI=1S/C23H25N5O3/c1-12
    (14-3-4-14)26-23(30)18-10
    -24-22-21(18)28-20(11-25-
    22)31-16-7-5-15-6-8-19(17
    (15)9-16)27-13(2)29/h5,7,
    9-12,14,19H,3-4,6,8H2,1-2
    H3,(H,24,25)(H,26,30)(H,2
    7,29)/t12-,19+/m0/s1;
    ZLMYXZMBDPHCEG-HXPMCKFVSA-N    		 CC(C1CC1)NC(=O)c2c[nH]c3c2nc(cn3)Oc4ccc5
    c(c4)C(CC5)NC(=O)C; C[C@H](NC(=O)c1c[nH]
    c2ncc(Oc3ccc4CC[C@@H](NC(C)=O)c4c3)nc12)
    C5CC5; O=C(NC5c4cc(Oc1nc2c(nc1)ncc2C(=O)
    NC(C)C3CC3)ccc4CC5)C; C[C@@H](C1CC1)NC(=
    O)c2c[nH]c3c2nc(cn3)Oc4ccc5c(c4)[C@@H](C
    C5)NC(=O)C; C[CH](NC(=O)c1c[nH]c2ncc(Oc3
    ccc4CC[CH](NC(C)=O)c4c3)nc12)C5CC5    		 2-[[(3R)-3-acetamido-2,3-dihydro-1H-inden-5-yl]oxy]-N-[(1S)-1-cyclopropylethyl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide
    1991
    1NY    		 2 C26 H23 N O3 InChI=1S/C26H23NO3/c1-26(
    2)15-14-21(17-6-4-3-5-7-1
    7)22-16-19(10-13-23(22)26
    )24(28)27-20-11-8-18(9-12
    -20)25(29)30/h3-14,16H,15
    H2,1-2H3,(H,27,28)(H,29,3
    0);
    AZQWAFBHDUNJHM-UHFFFAOYSA-N    		 CC1(C)CC=C(c2ccccc2)c3cc(ccc13)C(=O)Nc4c
    cc(cc4)C(O)=O; CC1(CC=C(c2c1ccc(c2)C(=O)
    Nc3ccc(cc3)C(=O)O)c4ccccc4)C; O=C(O)c1cc
    c(cc1)NC(=O)c4ccc2c(C(=CCC2(C)C)c3ccccc3
    )c4    		 4-{[(5,5-dimethyl-8-phenyl-5,6-dihydronaphthalen-2-yl)carbonyl]amino}benzoic acid
    1992
    1NZ
    CHEMBL3121221
    ZINC000098207996    		 2 C28 H14 F6 N4 O3 InChI=1S/C28H14F6N4O3/c29
    -14-9-19(30)18(20(31)10-1
    4)12-38-13-36-26(39)17-11
    -15(6-7-21(17)38)40-22-4-
    1-3-16(24(22)28(32,33)34)
    27-37-25-23(41-27)5-2-8-3
    5-25/h1-11,13H,12H2;
    KGAIWLNRBURDCW-UHFFFAOYSA-N    		 Fc1cc(F)cc(F)c1CN6C=NC(=O)c5cc(Oc4cccc(c
    2nc3ncccc3o2)c4C(F)(F)F)ccc56; c1cc(c(c(
    c1)Oc2ccc3c(c2)C(=O)N=CN3Cc4c(cc(cc4F)F)
    F)C(F)(F)F)c5nc6c(o5)cccn6; Fc1cc(F)c(CN
    2C=NC(=O)c3cc(Oc4cccc(c5oc6cccnc6n5)c4C(
    F)(F)F)ccc23)c(F)c1    		 6-[3-([1,3]oxazolo[4,5-b]pyridin-2-yl)-2-(trifluoromethyl)phenoxy]-1-(2,4,6-trifluorobenzyl)quinazolin-4(1H)-one
    1993
    1O0
    CHEMBL3121229
    ZINC000098207997    		 2 C27 H15 F6 N3 O2 InChI=1S/C27H15F6N3O2/c28
    -15-10-20(29)19(21(30)11-
    15)13-36-14-35-26(37)18-1
    2-16(7-8-23(18)36)38-24-6
    -3-4-17(25(24)27(31,32)33
    )22-5-1-2-9-34-22/h1-12,1
    4H,13H2;
    ULKGPNQNDBRKMD-UHFFFAOYSA-N    		 Fc1cc(F)c(CN2C=NC(=O)c3cc(Oc4cccc(c5cccc
    n5)c4C(F)(F)F)ccc23)c(F)c1; FC(F)(F)c5c(
    c1ncccc1)cccc5Oc4ccc2c(C(=O)N=CN2Cc3c(F)
    cc(F)cc3F)c4; c1ccnc(c1)c2cccc(c2C(F)(F)
    F)Oc3ccc4c(c3)C(=O)N=CN4Cc5c(cc(cc5F)F)F    		 6-[3-(pyridin-2-yl)-2-(trifluoromethyl)phenoxy]-1-(2,4,6-trifluorobenzyl)quinazolin-4(1H)-one
    1994
    1O1
    CHEMBL3092018
    ZINC000095921137    		 2 C21 H17 N O7 S InChI=1S/C21H17NO7S/c1-13
    -2-9-17(10-3-13)30(27,28)
    22-19-11-8-16(12-18(19)21
    (25)26)29-15-6-4-14(5-7-1
    5)20(23)24/h2-12,22H,1H3,
    (H,23,24)(H,25,26);
    ZZUNAJGLWXHEFZ-UHFFFAOYSA-N    		 Cc1ccc(cc1)[S](=O)(=O)Nc2ccc(Oc3ccc(cc3)
    C(O)=O)cc2C(O)=O; O=S(=O)(Nc2ccc(Oc1ccc(
    C(=O)O)cc1)cc2C(=O)O)c3ccc(cc3)C; Cc1ccc
    (cc1)S(=O)(=O)Nc2ccc(cc2C(=O)O)Oc3ccc(cc
    3)C(=O)O    		 5-(4-carboxyphenoxy)-2-{[(4-methylphenyl)sulfonyl]amino}benzoic acid
    1995
    1O2
    ZINC000058650288    		 5 C43 H80 O10 InChI=1S/C43H80O10/c1-3-5
    -7-9-11-13-15-17-18-20-21
    -23-25-27-29-31-38(45)50-
    34-36(35-51-43-42(49)41(4
    8)40(47)37(33-44)53-43)52
    -39(46)32-30-28-26-24-22-
    19-16-14-12-10-8-6-4-2/h1
    7-18,36-37,40-44,47-49H,3
    -16,19-35H2,1-2H3/b18-17-
    /t36-,37-,40+,41+,42-,43+
    /m1/s1;
    JBZBYHKCRFIXBI-BNOJPGAFSA-N    		 CCCCCCCCCCCCCCCC(=O)O[C@@H](CO[C@@H]1[C@
    @H]([C@H]([C@H]([C@H](O1)CO)O)O)O)COC(=O
    )CCCCCCC/C=C\CCCCCCCC; CCCCCCCCCCCCCCCC(
    =O)O[CH](CO[CH]1O[CH](CO)[CH](O)[CH](O)[
    CH]1O)COC(=O)CCCCCCCC=CCCCCCCCC; CCCCCCC
    CCCCCCCCC(=O)O[C@@H](CO[C@H]1O[C@H](CO)[
    C@H](O)[C@H](O)[C@H]1O)COC(=O)CCCCCCC\C=
    C/CCCCCCCC; O=C(OCC(OC(=O)CCCCCCCCCCCCCC
    C)COC1OC(C(O)C(O)C1O)CO)CCCCCCC\C=C/CCCC
    CCCC; CCCCCCCCCCCCCCCC(=O)OC(COC1C(C(C(C
    (O1)CO)O)O)O)COC(=O)CCCCCCCC=CCCCCCCCC    		 (2S)-3-(alpha-D-galactopyranosyloxy)-2-(hexadecanoyloxy)propyl (9Z)-octadec-9-enoate;
    1-oleoyl,2-palmitoyl-3-O(alpha-D-galactopyranosyl)-sn-glycerol
    1996
    1O3
    CHEMBL2375371
    ZINC000095920876    		 2 C19 H13 Br F N O5 S InChI=1S/C19H13BrFNO5S/c2
    0-12-6-9-18(16(21)10-12)2
    8(25,26)22-17-8-7-14(11-1
    5(17)19(23)24)27-13-4-2-1
    -3-5-13/h1-11,22H,(H,23,2
    4);
    ONNNBBBPFLLYHY-UHFFFAOYSA-N    		 O=S(=O)(c1c(F)cc(Br)cc1)Nc3ccc(Oc2ccccc2
    )cc3C(=O)O; OC(=O)c1cc(Oc2ccccc2)ccc1N[S
    ](=O)(=O)c3ccc(Br)cc3F; c1ccc(cc1)Oc2ccc
    (c(c2)C(=O)O)NS(=O)(=O)c3ccc(cc3F)Br    		 2-{[(4-bromo-2-fluorophenyl)sulfonyl]amino}-5-phenoxybenzoic acid
    1997
    1O4    		 7 C24 H30 N7 O13 P2 InChI=1S/C24H29N7O13P2/c2
    5-13-3-1-2-11-4-5-30(6-12
    (11)13)23-19(34)17(32)14(
    42-23)7-40-45(36,37)44-46
    (38,39)41-8-15-18(33)20(3
    5)24(43-15)31-10-29-16-21
    (26)27-9-28-22(16)31/h1-6
    ,9-10,14-15,17-20,23-25,3
    2-35H,7-8H2,(H4,26,27,28,
    36,37,38,39)/p+1/t14-,15-
    ,17-,18-,19-,20-,23-,24-/
    m1/s1;
    ZWKGBLKVIKZVCF-PAXFUWABSA-O    		 Nc1cccc2cc[n+](cc12)C1OC(COP(=O)(O)OP(=O
    )(O)OCC2OC(n3cnc4c(N)ncnc43)C(O)C2O)C(O)
    C1O; c1cc2cc[n+](cc2c(c1)N)[C@H]3[C@@H](
    [C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OC[C@
    @H]4[C@H]([C@H]([C@@H](O4)n5cnc6c5ncnc6N
    )O)O)O)O; c1cc2cc[n+](cc2c(c1)N)C3C(C(C(
    O3)COP(=O)(O)OP(=O)(O)OCC4C(C(C(O4)n5cnc
    6c5ncnc6N)O)O)O)O; Nc1cccc2cc[n+](cc12)[
    C@@H]3O[C@H](CO[P](O)(=O)O[P](O)(=O)OC[C
    @H]4O[C@H]([C@H](O)[C@@H]4O)n5cnc6c(N)nc
    nc56)[C@@H](O)[C@H]3O; Nc1cccc2cc[n+](cc
    12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)OC[
    CH]4O[CH]([CH](O)[CH]4O)n5cnc6c(N)ncnc56
    )[CH](O)[CH]3O    		 [[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(2~{R},3~{S},4~{R},5~{R})-5-(8-azanylisoquinolin-2-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl hydrogen phosphate
    1998
    1O5
    CHEMBL2380583
    ZINC000095921259    		 1 C20 H21 N5 O3 S InChI=1S/C20H21N5O3S/c1-4
    -28-18-9-16-17(8-15(18)14
    -10-22-25(3)11-14)23-24-2
    0(16)13-6-5-12(2)19(7-13)
    29(21,26)27/h5-11H,4H2,1-
    3H3,(H,23,24)(H2,21,26,27
    );
    CITPEYUXGCJVRV-UHFFFAOYSA-N    		 CCOc1cc2c([nH]nc2c3ccc(C)c(c3)[S](N)(=O)
    =O)cc1c4cnn(C)c4; CCOc1cc2c(cc1c3cnn(c3)
    C)[nH]nc2c4ccc(c(c4)S(=O)(=O)N)C; O=S(=O
    )(N)c4c(ccc(c2nnc1cc(c(OCC)cc12)c3cn(nc3
    )C)c4)C    		 5-[5-ethoxy-6-(1-methyl-1H-pyrazol-4-yl)-1H-indazol-3-yl]-2-methylbenzenesulfonamide
    1999
    1O6
    CHEMBL3091997    		 2 C24 H29 N O4 InChI=1S/C24H29NO4/c1-16(
    2)25(23(26)18-11-9-17(3)1
    0-12-18)22-14-13-20(15-21
    (22)24(27)28)29-19-7-5-4-
    6-8-19/h4-8,13-18H,9-12H2
    ,1-3H3,(H,27,28)/t17-,18-;
    ICLINNCKFPTXOX-IYARVYRRSA-N    		 O=C(N(c2ccc(Oc1ccccc1)cc2C(=O)O)C(C)C)C3
    CCC(C)CC3; CC1CCC(CC1)C(=O)N(c2ccc(cc2C(
    =O)O)Oc3ccccc3)C(C)C; CC(C)N(C(=O)[C@H]1
    CC[C@H](C)CC1)c2ccc(Oc3ccccc3)cc2C(O)=O;
    CC(C)N(C(=O)[CH]1CC[CH](C)CC1)c2ccc(Oc3
    ccccc3)cc2C(O)=O    		 2-{[(trans-4-methylcyclohexyl)carbonyl](propan-2-yl)amino}-5-phenoxybenzoic acid
    2000
    1O7
    CHEMBL5091585    		 1 C13 H11 N O2 S InChI=1S/C13H11NO2S/c1-2-
    16-8-3-4-9-11(7-8)10-5-6-
    17-13(10)14-12(9)15/h3-7H
    ,2H2,1H3,(H,14,15);
    LKASVOXYBOMEHH-UHFFFAOYSA-N    		 CCOc1ccc2c(c1)-c3ccsc3NC2=O; CCOc1ccc2C(
    =O)Nc3sccc3c2c1    		 8-ethoxy-4~{H}-thieno[2,3-c]isoquinolin-5-one
    Reference:
  • Chengxin Zhang, Xi Zhang, Peter L Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023).
  • Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).

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