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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
    41601
    WAV    		 2 C17 H30 N6 O8 InChI=1S/C17H30N6O8/c18-2
    2-21-10-1-2-11(13(7-10)23
    (29)30)19-3-5-31-6-4-20-1
    2-8-17(28,9-24)16(27)15(2
    6)14(12)25/h1-2,7,12,14-1
    6,19-22,24-28H,3-6,8-9,18
    H2/t12-,14-,15+,16-,17-/m
    0/s1;
    DYANQIPKBSETSL-RKOFLFEYSA-N    		 c1cc(c(cc1NNN)[N+](=O)[O-])NCCOCCN[C@H]2
    C[C@@]([C@H]([C@@H]([C@H]2O)O)O)(CO)O; N
    NNc1ccc(NCCOCCN[CH]2C[C](O)(CO)[CH](O)[C
    H](O)[CH]2O)c(c1)[N+]([O-])=O; NNNc1ccc(
    NCCOCCN[C@H]2C[C@](O)(CO)[C@@H](O)[C@H](
    O)[C@H]2O)c(c1)[N+]([O-])=O; N(CCOCCNc1c
    cc(cc1[N+]([O-])=O)NNN)C2C(C(O)C(C(CO)(C
    2)O)O)O; c1cc(c(cc1NNN)[N+](=O)[O-])NCCO
    CCNC2CC(C(C(C2O)O)O)(CO)O    		 (1S,2S,3R,4S,5S)-1-(hydroxymethyl)-5-{[2-(2-{[2-nitro-4-(triazan-1-yl)phenyl]amino}ethoxy)ethyl]amino}cyclohexane-1,2,3,4-tetrol
    41602
    WAW    		 1 C22 H19 F N6 O InChI=1S/C22H19FN6O/c23-2
    0-21(25-9-8-24-20)29-13-1
    5-5-2-1-4-14(15)10-16(29)
    11-26-22(30)17-6-3-7-19-1
    8(17)12-27-28-19/h1-9,12,
    16H,10-11,13H2,(H,26,30)(
    H,27,28)/t16-/m0/s1;
    GTHUQRDNWWDGLW-INIZCTEOSA-N    		 c1ccc2c(c1)CC(N(C2)c3c(nccn3)F)CNC(=O)c4
    cccc5c4cn[nH]5; Fc1nccnc1N2Cc3ccccc3C[CH
    ]2CNC(=O)c4cccc5[nH]ncc45; c1ccc2c(c1)C[
    C@H](N(C2)c3c(nccn3)F)CNC(=O)c4cccc5c4cn
    [nH]5; Fc1nccnc1N1Cc2ccccc2CC1CNC(=O)c1c
    ccc2[NH]ncc12; Fc1nccnc1N2Cc3ccccc3C[C@H
    ]2CNC(=O)c4cccc5[nH]ncc45    		 N-{[(3S)-2-(3-fluoropyrazin-2-yl)-1,2,3,4-tetrahydroisoquinolin-3-yl]methyl}-1H-indazole-4-carboxamide
    41603
    WAX
    ZINC000003111380    		 1 C11 H14 N2 O2 InChI=1S/C11H14N2O2/c12-1
    0-3-1-2-9(8-10)11(14)13-4
    -6-15-7-5-13/h1-3,8H,4-7,
    12H2;
    RFFVEVKGZGRRCP-UHFFFAOYSA-N    		 c1cc(cc(c1)N)C(=O)N2CCOCC2; O=C(c1cccc(N
    )c1)N1CCOCC1; Nc1cccc(c1)C(=O)N2CCOCC2    		 (3-aminophenyl)(morpholin-4-yl)methanone
    41604
    WAY
    CHEMBL70176
    DB02071
    ZINC000000602968    		 2 C21 H21 N3 O5 S InChI=1S/C21H21N3O5S/c1-1
    5-5-3-7-19(21(25)23-26)20
    (15)24(14-16-6-4-12-22-13
    -16)30(27,28)18-10-8-17(2
    9-2)9-11-18/h3-13,26H,14H
    2,1-2H3,(H,23,25);
    AINJYWXKBKRQSX-UHFFFAOYSA-N    		 COc1ccc(cc1)[S](=O)(=O)N(Cc2cccnc2)c3c(C
    )cccc3C(=O)NO; O=C(NO)c3cccc(c3N(S(=O)(=
    O)c1ccc(OC)cc1)Cc2cccnc2)C; Cc1cccc(c1N(
    Cc2cccnc2)S(=O)(=O)c3ccc(cc3)OC)C(=O)NO    		 N-HYDROXY-2-[(4-METHOXY-BENZENESULFONYL)-PYRIDIN-3-YLMETHYL-AMINO]-3-METHYL-BENZAMIDE;
    WAY-151693
    41605
    WAZ    		 1 C18 H22 N4 O2 S InChI=1S/C18H22N4O2S/c1-1
    1(2)6-13(9-24-3)20-18-21-
    15(17(23)22-18)7-12-4-5-1
    4-16(8-12)25-10-19-14/h4-
    5,7-8,10-11,13H,6,9H2,1-3
    H3,(H2,20,21,22,23)/b15-7
    -/t13-/m1/s1;
    CHQYAWLKOUOTQO-QVYJARAXSA-N    		 CC(C)C[C@H](COC)NC1=N/C(=C\c2ccc3c(c2)sc
    n3)/C(=O)N1; COC[C@@H](CC(C)C)NC1=NC(=C\
    c2ccc3ncsc3c2)/C(=O)N1; CC(C)CC(COC)NC1=
    NC(=Cc2ccc3c(c2)scn3)C(=O)N1; COC[CH](CC
    (C)C)NC1=NC(=Cc2ccc3ncsc3c2)C(=O)N1    		 (4~{Z})-4-(1,3-benzothiazol-6-ylmethylidene)-2-[[(2~{R})-1-methoxy-4-methyl-pentan-2-yl]amino]-1~{H}-imidazol-5-one
    41606
    WB0    		 1 C30 H30 Cl2 F N5 O3 InChI=1S/C30H30Cl2FN5O3/c
    1-36-28(39)16-24(12-18-6-
    10-23(33)11-7-18)37-30(41
    )27(14-20-8-9-22(31)15-25
    (20)32)38-29(40)26(35)13-
    19-4-2-3-5-21(19)17-34/h2
    -11,15,24,26-27H,12-14,16
    ,35H2,1H3,(H,36,39)(H,37,
    41)(H,38,40)/t24-,26+,27+
    /m0/s1;
    PTBCEVVQPWJWDW-WYMJOSIYSA-N    		 CNC(=O)C[CH](Cc1ccc(F)cc1)NC(=O)[CH](Cc2
    ccc(Cl)cc2Cl)NC(=O)[CH](N)Cc3ccccc3C#N;
    CNC(=O)C[C@H](Cc1ccc(cc1)F)NC(=O)[C@@H](
    Cc2ccc(cc2Cl)Cl)NC(=O)[C@@H](Cc3ccccc3C#
    N)N; CNC(=O)C[C@H](Cc1ccc(F)cc1)NC(=O)[C
    @@H](Cc2ccc(Cl)cc2Cl)NC(=O)[C@H](N)Cc3cc
    ccc3C#N; CNC(=O)CC(Cc1ccc(cc1)F)NC(=O)C(
    Cc2ccc(cc2Cl)Cl)NC(=O)C(Cc3ccccc3C#N)N;
    Clc1cc(Cl)ccc1CC(NC(=O)C(N)Cc1ccccc1C#N)
    C(=O)NC(Cc1ccc(F)cc1)CC(=O)NC    		 2-cyano-D-phenylalanyl-2,4-dichloro-N-[(2S)-1-(4-fluorophenyl)-4-(methylamino)-4-oxobutan-2-yl]-D-phenylalaninamide
    41607
    WB1
    ZINC000020269197    		 1 C10 H9 N O2 InChI=1S/C10H9NO2/c1-6-2-
    3-7-8(10(12)13)5-11-9(7)4
    -6/h2-5,11H,1H3,(H,12,13);
    PHHZCIOPSFQASN-UHFFFAOYSA-N    		 Cc1ccc2c([nH]cc2C(O)=O)c1; c1c(C)ccc2c(C
    (O)=O)cnc12; Cc1ccc2c(c1)[nH]cc2C(=O)O    		 6-methyl-1H-indole-3-carboxylic acid
    41608
    WB2
    CHEMBL2158488    		 1 C52 H48 N4 O14 S2 InChI=1S/C52H48N4O14S2/c1
    -27(2)43(57)53-33-17-11-2
    9(12-18-33)45(59)55-51(49
    (63)64)41(31-15-21-35(37(
    25-31)67-5)69-47(61)39-9-
    7-23-71-39)52(50(65)66,56
    -46(60)30-13-19-34(20-14-
    30)54-44(58)28(3)4)42(51)
    32-16-22-36(38(26-32)68-6
    )70-48(62)40-10-8-24-72-4
    0/h7-28,41-42H,1-6H3,(H,5
    3,57)(H,54,58)(H,55,59)(H
    ,56,60)(H,63,64)(H,65,66)
    /t41-,42+,51+,52-;
    YCBYMFFEJARIGU-OKSULDPSSA-N    		 COc1cc(ccc1OC(=O)c2sccc2)[CH]3[C](NC(=O)
    c4ccc(NC(=O)C(C)C)cc4)([CH](c5ccc(OC(=O)
    c6sccc6)c(OC)c5)[C]3(NC(=O)c7ccc(NC(=O)C
    (C)C)cc7)C(O)=O)C(O)=O; CC(C)C(=O)Nc1ccc
    (cc1)C(=O)NC2(C(C(C2c3ccc(c(c3)OC)OC(=O)
    c4cccs4)(C(=O)O)NC(=O)c5ccc(cc5)NC(=O)C(
    C)C)c6ccc(c(c6)OC)OC(=O)c7cccs7)C(=O)O;
    COc1cc(ccc1OC(=O)c2sccc2)[C@@H]3[C@](NC(
    =O)c4ccc(NC(=O)C(C)C)cc4)([C@H](c5ccc(OC
    (=O)c6sccc6)c(OC)c5)[C@@]3(NC(=O)c7ccc(N
    C(=O)C(C)C)cc7)C(O)=O)C(O)=O    		 2,4-bis(3-methoxy-4-thiophen-2-ylcarbonyloxy-phenyl)-1,3-bis[[4-(2-methylpropanoylamino)phenyl]carbonylamino]cyclobutane-1,3-dicarboxylic acid
    41609
    WB4
    CHEMBL4763995    		 3 C30 H29 N5 O2 S2 InChI=1S/C30H29N5O2S2/c1-
    38-26-12-5-4-10-23(26)29(
    36)32-15-7-6-11-24(35-30(
    37)27-18-31-19-39-27)28-3
    3-17-25(34-28)22-14-13-20
    -8-2-3-9-21(20)16-22/h2-5
    ,8-10,12-14,16-19,24H,6-7
    ,11,15H2,1H3,(H,32,36)(H,
    33,34)(H,35,37)/t24-/m0/s
    1;
    IBVNIPPBTCWYJG-DEOSSOPVSA-N    		 CSc1ccccc1C(=O)NCCCC[C@@H](c2[nH]c(cn2)c
    3ccc4ccccc4c3)NC(=O)c5cncs5; C(NC(=O)c1c
    ncs1)(CCCCNC(=O)c2c(cccc2)SC)c3nc(cn3)c4
    cc5ccccc5cc4; CSc1ccccc1C(=O)NCCCC[C@H](
    NC(=O)c2scnc2)c3[nH]c(cn3)c4ccc5ccccc5c4
    ; CSc1ccccc1C(=O)NCCCCC(c2[nH]c(cn2)c3cc
    c4ccccc4c3)NC(=O)c5cncs5; CSc1ccccc1C(=O
    )NCCCC[CH](NC(=O)c2scnc2)c3[nH]c(cn3)c4c
    cc5ccccc5c4    		 N-{(1S)-5-{[2-(methylsulfanyl)benzene-1-carbonyl]amino}-1-[5-(naphthalen-2-yl)-1H-imidazol-2-yl]pentyl}-1,3-thiazole-5-carboxamide
    41610
    WB5    		 1 C30 H31 Cl2 N5 O3 InChI=1S/C30H31Cl2N5O3/c1
    -35-28(38)17-24(13-19-7-3
    -2-4-8-19)36-30(40)27(15-
    21-11-12-23(31)16-25(21)3
    2)37-29(39)26(34)14-20-9-
    5-6-10-22(20)18-33/h2-12,
    16,24,26-27H,13-15,17,34H
    2,1H3,(H,35,38)(H,36,40)(
    H,37,39)/t24-,26+,27+/m0/
    s1;
    PQNNKOZAACJZJY-WYMJOSIYSA-N    		 CNC(=O)C[C@H](Cc1ccccc1)NC(=O)[C@@H](Cc2
    ccc(cc2Cl)Cl)NC(=O)[C@@H](Cc3ccccc3C#N)N
    ; CNC(=O)C[C@H](Cc1ccccc1)NC(=O)[C@@H](C
    c2ccc(Cl)cc2Cl)NC(=O)[C@H](N)Cc3ccccc3C#
    N; CNC(=O)CC(Cc1ccccc1)NC(=O)C(Cc2ccc(cc
    2Cl)Cl)NC(=O)C(Cc3ccccc3C#N)N; CNC(=O)C[
    CH](Cc1ccccc1)NC(=O)[CH](Cc2ccc(Cl)cc2Cl
    )NC(=O)[CH](N)Cc3ccccc3C#N; Clc1cc(Cl)cc
    c1CC(NC(=O)C(N)Cc1ccccc1C#N)C(=O)NC(Cc1c
    cccc1)CC(=O)NC    		 2-cyano-D-phenylalanyl-2,4-dichloro-N-[(2S)-4-(methylamino)-4-oxo-1-phenylbutan-2-yl]-D-phenylalaninamide
    41611
    WB6
    ZINC000035247048    		 1 C10 H18 Cl N3 O2 S InChI=1S/C10H18ClN3O2S/c1
    -5-6-8(2)14(4)17(15,16)10
    -9(11)13(3)7-12-10/h7-8H,
    5-6H2,1-4H3/t8-/m0/s1;
    VOTAJWGOUUZPIW-QMMMGPOBSA-N    		 CCCC(C)N(C)S(=O)(=O)c1c(n(cn1)C)Cl; CCC[
    CH](C)N(C)[S](=O)(=O)c1ncn(C)c1Cl; CCC[C
    @H](C)N(C)S(=O)(=O)c1c(n(cn1)C)Cl; CCC[C
    @H](C)N(C)[S](=O)(=O)c1ncn(C)c1Cl; Clc1c
    (ncn1C)S(=O)(=O)N(C)C(C)CCC    		 5-chloro-N,1-dimethyl-N-[(2S)-pentan-2-yl]-1H-imidazole-4-sulfonamide
    41612
    WB7
    CHEMBL5081557    		 2 C27 H29 Cl N2 O4 S2 InChI=1S/C27H29ClN2O4S2/c
    1-36(32,33)22-8-6-19(7-9-
    22)17-29-26(31)24-16-20-1
    0-15-34-27(25(20)35-24)11
    -13-30(14-12-27)18-21-4-2
    -3-5-23(21)28/h2-9,16H,10
    -15,17-18H2,1H3,(H,29,31);
    FADIARAUFGUAAD-UHFFFAOYSA-N    		 C[S](=O)(=O)c1ccc(CNC(=O)c2sc3c(CCOC34CC
    N(CC4)Cc5ccccc5Cl)c2)cc1; O=C(NCc1ccc(S(
    =O)(=O)C)cc1)c4sc5C2(CCN(CC2)Cc3ccccc3Cl
    )OCCc5c4; CS(=O)(=O)c1ccc(cc1)CNC(=O)c2c
    c3c(s2)C4(CCN(CC4)Cc5ccccc5Cl)OCC3    		 1-[(2-chlorophenyl)methyl]-N-{[4-(methylsulfonyl)phenyl]methyl}-4',5'-dihydrospiro[piperidine-4,7'-thieno[2,3-c]pyran]-2'-carboxamide
    41613
    WB8    		 0 C21 H22 N4 O S InChI=1S/C21H22N4OS/c26-1
    9-17(6-12-1-2-16-18(7-12)
    27-11-22-16)23-20(24-19)2
    5-21-8-13-3-14(9-21)5-15(
    4-13)10-21/h1-2,6-7,11,13
    -15H,3-5,8-10H2,(H2,23,24
    ,25,26)/b17-6-/t13-,14+,1
    5-,21-;
    HEVBCYZPXGZFGS-KDBINBPISA-N    		 O=C\1NC(=NC\1=C\c2ccc3ncsc3c2)NC45CC6CC(
    CC(C6)C4)C5; O=C1NC(=NC1=Cc2ccc3ncsc3c2)
    NC45CC6CC(CC(C6)C4)C5; c1cc2c(cc1C=C3C(=
    O)NC(=N3)NC45CC6CC(C4)CC(C6)C5)scn2; c1c
    c2c(cc1/C=C\3/C(=O)NC(=N3)NC45CC6CC(C4)C
    C(C6)C5)scn2    		 (4~{Z})-2-(1-adamantylamino)-4-(1,3-benzothiazol-6-ylmethylidene)-1~{H}-imidazol-5-one
    41614
    WB9
    ZINC000095889835    		 1 C26 H41 Br N O4 InChI=1S/C26H41BrNO4/c1-2
    6(2)21-6-5-19(22(26)16-21
    )7-11-31-12-8-28(9-13-32-
    14-10-28)18-20-15-24(29-3
    )25(30-4)17-23(20)27/h15,
    17,19,21-22H,5-14,16,18H2
    ,1-4H3/q+1/t19-,21+,22+/m
    0/s1;
    DDHUTBKXLWCZCO-KSEOMHKRSA-N    		 COc1cc(Br)c(C[N+]2(CCOCC[C@@H]3CC[C@@H]4
    C[C@H]3C4(C)C)CCOCC2)cc1OC; CC1(C2CCC(C1
    C2)CCOCC[N+]3(CCOCC3)Cc4cc(c(cc4Br)OC)OC
    )C; COc1cc(Br)c(C[N+]2(CCOCC[CH]3CC[CH]4
    C[CH]3C4(C)C)CCOCC2)cc1OC; CC1([C@@H]2CC
    [C@H]([C@H]1C2)CCOCC[N+]3(CCOCC3)Cc4cc(c
    (cc4Br)OC)OC)C    		 4-[(2-bromanyl-4,5-dimethoxy-phenyl)methyl]-4-[2-[2-[(1~{R},2~{S},5~{R})-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]ethoxy]ethyl]morpholin-4-ium
    41615
    WBA
    CHEMBL4753111    		 3 C29 H26 F N5 O3 S InChI=1S/C29H26FN5O3S/c30
    -21-8-5-10-24(36)26(21)29
    (38)32-13-4-3-9-22(35-28(
    37)25-16-31-17-39-25)27-3
    3-15-23(34-27)20-12-11-18
    -6-1-2-7-19(18)14-20/h1-2
    ,5-8,10-12,14-17,22,36H,3
    -4,9,13H2,(H,32,38)(H,33,
    34)(H,35,37)/t22-/m0/s1;
    BBLOAIWXSMVTHJ-QFIPXVFZSA-N    		 c1ccc2cc(ccc2c1)c3cnc([nH]3)C(CCCCNC(=O)
    c4c(cccc4F)O)NC(=O)c5cncs5; c1ccc2cc(ccc
    2c1)c3cnc([nH]3)[C@H](CCCCNC(=O)c4c(cccc
    4F)O)NC(=O)c5cncs5; Oc1cccc(F)c1C(=O)NCC
    CC[C@H](NC(=O)c2scnc2)c3[nH]c(cn3)c4ccc5
    ccccc5c4; Oc1cccc(F)c1C(=O)NCCCC[CH](NC(
    =O)c2scnc2)c3[nH]c(cn3)c4ccc5ccccc5c4; c
    5ccc(c(C(NCCCCC(c1nc(cn1)c3ccc2ccccc2c3)
    NC(c4cncs4)=O)=O)c5O)F    		 N-{(1S)-5-[(2-fluoro-6-hydroxybenzene-1-carbonyl)amino]-1-[5-(naphthalen-2-yl)-1H-imidazol-2-yl]pentyl}-1,3-thiazole-5-carboxamide
    41616
    WBB
    ZINC000040017415    		 1 C10 H13 N O2 InChI=1S/C10H13NO2/c1-8-5
    -3-4-6-9(8)7-10(12)11-13-
    2/h3-6H,7H2,1-2H3,(H,11,1
    2);
    MUOXRMCJWFCWQP-UHFFFAOYSA-N    		 CONC(=O)Cc1ccccc1C; Cc1ccccc1CC(=O)NOC;
    O=C(Cc1ccccc1C)NOC    		 N-methoxy-2-(2-methylphenyl)acetamide
    41617
    WBD
    ZINC000005462529    		 0 C7 H4 Cl2 N2 InChI=1S/C7H4Cl2N2/c8-4-1
    -2-5-6(3-4)11-7(9)10-5/h1
    -3H,(H,10,11);
    LLIARSREYVCQHL-UHFFFAOYSA-N    		 Clc1[nH]c2ccc(Cl)cc2n1; c1cc2c(cc1Cl)nc(
    [nH]2)Cl; c21c(nc(Cl)n1)ccc(c2)Cl    		 2,5-dichloro-1H-benzimidazole
    41618
    WBE    		 1 C34 H37 Cl2 F N10 O3 InChI=1S/C34H37Cl2FN10O3/
    c35-24-9-8-22(27(36)17-24
    )16-29(44-31(49)28(39)15-
    21-4-1-2-5-23(21)19-38)32
    (50)43-26(14-20-6-10-25(3
    7)11-7-20)18-30(48)41-12-
    3-13-42-34-45-33(40)46-47
    -34/h1-2,4-11,17,26,28-29
    H,3,12-16,18,39H2,(H,41,4
    8)(H,43,50)(H,44,49)(H4,4
    0,42,45,46,47)/t26-,28+,2
    9+/m0/s1;
    GOXLDBPLZBPIRM-WIIGKZCBSA-N    		 N[CH](Cc1ccccc1C#N)C(=O)N[CH](Cc2ccc(Cl)
    cc2Cl)C(=O)N[CH](CC(=O)NCCCNc3[nH]c(N)nn
    3)Cc4ccc(F)cc4; c1ccc(c(c1)C[C@H](C(=O)N
    [C@H](Cc2ccc(cc2Cl)Cl)C(=O)N[C@@H](Cc3cc
    c(cc3)F)CC(=O)NCCCNc4[nH]c(nn4)N)N)C#N;
    N[C@H](Cc1ccccc1C#N)C(=O)N[C@H](Cc2ccc(C
    l)cc2Cl)C(=O)N[C@H](CC(=O)NCCCNc3[nH]c(N
    )nn3)Cc4ccc(F)cc4; N#Cc1ccccc1CC(N)C(=O)
    NC(Cc1ccc(Cl)cc1Cl)C(=O)NC(Cc1ccc(F)cc1)
    CC(=O)NCCCNc1nnc(N)[NH]1; c1ccc(c(c1)CC(
    C(=O)NC(Cc2ccc(cc2Cl)Cl)C(=O)NC(Cc3ccc(c
    c3)F)CC(=O)NCCCNc4[nH]c(nn4)N)N)C#N    		 2-cyano-D-phenylalanyl-N-[(2S)-4-({3-[(5-amino-4H-1,2,4-triazol-3-yl)amino]propyl}amino)-1-(4-fluorophenyl)-4-oxobutan-2-yl]-2,4-dichloro-D-phenylalaninamide
    41619
    WBF
    ZINC000003887093    		 2 C8 H9 F N2 O S InChI=1S/C8H9FN2OS/c9-6-3
    -1-2-4-7(6)13-5-8(12)11-1
    0/h1-4H,5,10H2,(H,11,12);
    RONLEONBAODMIS-UHFFFAOYSA-N    		 c1ccc(c(c1)F)SCC(=O)NN; NNC(=O)CSc1ccccc
    1F    		 2-[(2-fluorophenyl)sulfanyl]acetohydrazide
    41620
    WBG
    CHEMBL4573938    		 1 C30 H27 N5 O2 InChI=1S/C30H27N5O2/c1-37
    -23-17-15-21(16-18-23)26-
    28(32-24-14-8-9-19-31-24)
    33-29-25(20-10-4-2-5-11-2
    0)27(34-35(29)30(26)36)22
    -12-6-3-7-13-22/h3,6-10,1
    2-19,33H,2,4-5,11H2,1H3,(
    H,31,32);
    HSVRUECLQUGTDS-UHFFFAOYSA-N    		 COc1ccc(cc1)C2=C(Nc3c(c(nn3C2=O)c4ccccc4
    )C5=CCCCC5)Nc6ccccn6; c1cnc(cc1)NC5=C(C(
    n3c(c(c(c2ccccc2)n3)C4=CCCCC4)N5)=O)c6cc
    c(cc6)OC; COc1ccc(cc1)C2=C(Nc3ccccn3)Nc4
    n(nc(c5ccccc5)c4C6=CCCCC6)C2=O    		 3-(cyclohex-1-en-1-yl)-6-(4-methoxyphenyl)-2-phenyl-5-[(pyridin-2-yl)amino]pyrazolo[1,5-a]pyrimidin-7(4H)-one
    41621
    WBI
    CHEMBL1765097
    ZINC000071316565    		 1 C22 H22 N4 O2 InChI=1S/C22H22N4O2/c27-2
    1(17-4-6-19(7-5-17)26-12-
    2-1-3-13-26)25-20-14-18(1
    5-24-22(20)28)16-8-10-23-
    11-9-16/h4-11,14-15H,1-3,
    12-13H2,(H,24,28)(H,25,27
    );
    ABBVAIMDGQMDHS-UHFFFAOYSA-N    		 O=C1NC=C(C=C1NC(=O)c2ccc(cc2)N3CCCCC3)c4
    ccncc4; O=C2NC=C(c1ccncc1)C=C2NC(=O)c3cc
    c(cc3)N4CCCCC4; c1cc(ccc1C(=O)NC2=CC(=CN
    C2=O)c3ccncc3)N4CCCCC4    		 N-(6-oxo-1,6-dihydro-3,4'-bipyridin-5-yl)-4-(piperidin-1-yl)benzamide
    41622
    WBJ    		 34 C12 H15 N2 O7 P InChI=1S/C12H15N2O7P/c1-3
    -10(12(16)17)14-5-9-8(6-2
    1-22(18,19)20)4-13-7(2)11
    (9)15/h3-4,15H,1,5-6H2,2H
    3,(H,16,17)(H2,18,19,20)/
    b14-10+;
    ILCWREDNKMRIGC-GXDHUFHOSA-N    		 Cc1c(c(c(cn1)COP(=O)(O)O)CN=C(C=C)C(=O)O
    )O; Cc1c(c(c(cn1)COP(=O)(O)O)C/N=C(\C=C)
    /C(=O)O)O; Cc1ncc(CO[P](O)(O)=O)c(CN=C(C
    =C)C(O)=O)c1O; Cc1c(c(C/N=C(/C(O)=O)\C=C
    )c(COP(O)(O)=O)cn1)O    		 (2E)-2-[({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)imino]but-3-enoic acid
    41623
    WBK    		 1 C36 H43 Cl2 F N6 O3 InChI=1S/C36H43Cl2FN6O3/c
    1-45(2)17-7-3-6-16-42-34(
    46)22-30(18-24-10-14-29(3
    9)15-11-24)43-36(48)33(20
    -26-12-13-28(37)21-31(26)
    38)44-35(47)32(41)19-25-8
    -4-5-9-27(25)23-40/h4-5,8
    -15,21,30,32-33H,3,6-7,16
    -20,22,41H2,1-2H3,(H,42,4
    6)(H,43,48)(H,44,47)/t30-
    ,32+,33+/m0/s1;
    RRTRGOYSEXBKKY-FCIJAXDVSA-N    		 CN(C)CCCCCNC(=O)CC(Cc1ccc(cc1)F)NC(=O)C(
    Cc2ccc(cc2Cl)Cl)NC(=O)C(Cc3ccccc3C#N)N;
    CN(C)CCCCCNC(=O)C[CH](Cc1ccc(F)cc1)NC(=O
    )[CH](Cc2ccc(Cl)cc2Cl)NC(=O)[CH](N)Cc3cc
    ccc3C#N; CN(C)CCCCCNC(=O)C[C@H](Cc1ccc(c
    c1)F)NC(=O)[C@@H](Cc2ccc(cc2Cl)Cl)NC(=O)
    [C@@H](Cc3ccccc3C#N)N; CN(C)CCCCCNC(=O)C
    [C@H](Cc1ccc(F)cc1)NC(=O)[C@@H](Cc2ccc(C
    l)cc2Cl)NC(=O)[C@H](N)Cc3ccccc3C#N; Clc1
    cc(Cl)ccc1CC(NC(=O)C(N)Cc1ccccc1C#N)C(=O
    )NC(Cc1ccc(F)cc1)CC(=O)NCCCCCN(C)C    		 2-cyano-D-phenylalanyl-2,4-dichloro-N-[(2S)-4-{[5-(dimethylamino)pentyl]amino}-1-(4-fluorophenyl)-4-oxobutan-2-yl]-D-phenylalaninamide
    41624
    WBL
    ZINC000040939770    		 1 C8 H13 N3 O2 S2 InChI=1S/C8H13N3O2S2/c1-3
    -4-13-6(12)5(2)14-8-11-10
    -7(9)15-8/h5H,3-4H2,1-2H3
    ,(H2,9,10)/t5-/m0/s1;
    PXHOAHBFHLENRB-YFKPBYRVSA-N    		 Nc1nnc(SC(C)C(=O)OCCC)s1; CCCOC(=O)C(C)S
    c1nnc(s1)N; CCCOC(=O)[C@H](C)Sc1sc(N)nn1
    ; CCCOC(=O)[CH](C)Sc1sc(N)nn1; CCCOC(=O)
    [C@H](C)Sc1nnc(s1)N    		 propyl (2S)-2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]propanoate
    41625
    WBM
    CHEMBL4875209    		 1 C21 H16 N6 O InChI=1S/C21H16N6O/c28-18
    -13-17(23-16-11-12-22-25-
    16)24-21-19(14-7-3-1-4-8-
    14)20(26-27(18)21)15-9-5-
    2-6-10-15/h1-13,24H,(H2,2
    2,23,25);
    KQJFTUHJFJEMTE-UHFFFAOYSA-N    		 O=C1C=C(Nc2cc[nH]n2)Nc3n1nc(c4ccccc4)c3c
    5ccccc5; c1ccc(cc1)c2c(nn3c2NC(=CC3=O)Nc
    4cc[nH]n4)c5ccccc5; c1cnnc1NC5=CC(n3c(c(
    c(c2ccccc2)n3)c4ccccc4)N5)=O    		 2,3-diphenyl-5-[(1H-pyrazol-3-yl)amino]pyrazolo[1,5-a]pyrimidin-7(4H)-one
    41626
    WBN    		 2 C22 H22 N4 O3 S InChI=1S/C22H22N4O3S/c1-1
    4-20(30-13-25-14)16-7-5-1
    5(6-8-16)11-24-21(28)18-1
    0-17(27)12-26(22(18)29)19
    -4-2-3-9-23-19/h2-9,13,17
    -18,27H,10-12H2,1H3,(H,24
    ,28)/t17-,18-/m1/s1;
    LCYOGYSKPSKGLU-QZTJIDSGSA-N    		 Cc1c(scn1)c2ccc(cc2)CNC(=O)[C@H]3C[C@H](
    CN(C3=O)c4ccccn4)O; Cc1c(scn1)c2ccc(cc2)
    CNC(=O)C3CC(CN(C3=O)c4ccccn4)O; Cc1ncsc1
    c2ccc(CNC(=O)[C@H]3C[C@@H](O)CN(C3=O)c4c
    cccn4)cc2; Cc1ncsc1c2ccc(CNC(=O)[CH]3C[C
    H](O)CN(C3=O)c4ccccn4)cc2    		 (3~{R},5~{R})-~{N}-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-5-oxidanyl-2-oxidanylidene-1-pyridin-2-yl-piperidine-3-carboxamide
    41627
    WBO    		 1 C35 H41 Cl2 F N6 O3 InChI=1S/C35H41Cl2FN6O3/c
    1-44(2)16-6-5-15-41-33(45
    )21-29(17-23-9-13-28(38)1
    4-10-23)42-35(47)32(19-25
    -11-12-27(36)20-30(25)37)
    43-34(46)31(40)18-24-7-3-
    4-8-26(24)22-39/h3-4,7-14
    ,20,29,31-32H,5-6,15-19,2
    1,40H2,1-2H3,(H,41,45)(H,
    42,47)(H,43,46)/t29-,31+,
    32+/m0/s1;
    GHJNNBYANWGVQR-JIZBBPSKSA-N    		 CN(C)CCCCNC(=O)C[C@H](Cc1ccc(cc1)F)NC(=O
    )[C@@H](Cc2ccc(cc2Cl)Cl)NC(=O)[C@@H](Cc3
    ccccc3C#N)N; CN(C)CCCCNC(=O)C[C@H](Cc1cc
    c(F)cc1)NC(=O)[C@@H](Cc2ccc(Cl)cc2Cl)NC(
    =O)[C@H](N)Cc3ccccc3C#N; CN(C)CCCCNC(=O)
    CC(Cc1ccc(cc1)F)NC(=O)C(Cc2ccc(cc2Cl)Cl)
    NC(=O)C(Cc3ccccc3C#N)N; CN(C)CCCCNC(=O)C
    [CH](Cc1ccc(F)cc1)NC(=O)[CH](Cc2ccc(Cl)c
    c2Cl)NC(=O)[CH](N)Cc3ccccc3C#N; Clc1cc(C
    l)ccc1CC(NC(=O)C(N)Cc1ccccc1C#N)C(=O)NC(
    Cc1ccc(F)cc1)CC(=O)NCCCCN(C)C    		 2-cyano-D-phenylalanyl-2,4-dichloro-N-[(2S)-4-{[4-(dimethylamino)butyl]amino}-1-(4-fluorophenyl)-4-oxobutan-2-yl]-D-phenylalaninamide
    41628
    WBP
    ZINC000097608019    		 4 C12 H10 O3 InChI=1S/C12H10O3/c13-10-
    6-2-1-4-8(10)9-5-3-7-11(1
    4)12(9)15/h1-7,13-15H;
    USBNIYMZDQVDSO-UHFFFAOYSA-N    		 Oc1cccc(c1O)c2ccccc2O; c1ccc(c(c1)c2cccc
    (c2O)O)O    		 3-(2-hydroxyphenyl)benzene-1,2-diol
    41629
    WBQ
    ZINC000035721247    		 2 C13 H17 N O4 InChI=1S/C13H17NO4/c1-18-
    11-7-3-2-6-10(11)14-12(15
    )8-4-5-9-13(16)17/h2-3,6-
    7H,4-5,8-9H2,1H3,(H,14,15
    )(H,16,17);
    HVJNOFLVHNEZLB-UHFFFAOYSA-N    		 COc1ccccc1NC(=O)CCCCC(=O)O; COc1ccccc1NC
    (=O)CCCCC(O)=O    		 6-(2-methoxyanilino)-6-oxohexanoic acid
    41630
    WBR    		 1 C24 H25 N5 InChI=1S/C24H25N5/c1-5-18
    -19(16-12-8-6-9-13-16)20(
    17-14-10-7-11-15-17)21(23
    -26-28-29-27-23)22(25-18)
    24(2,3)4/h6-15H,5H2,1-4H3
    ,(H,26,27,28,29);
    ZADOXTBXBOBHNJ-UHFFFAOYSA-N    		 CC(C)(C)c1nc(CC)c(c2ccccc2)c(c1c1nnn[NH]
    1)c1ccccc1; CCc1c(c(c(c(n1)C(C)(C)C)c2[n
    H]nnn2)c3ccccc3)c4ccccc4; CCc1nc(c(c2[nH
    ]nnn2)c(c3ccccc3)c1c4ccccc4)C(C)(C)C    		 (3P)-2-tert-butyl-6-ethyl-4,5-diphenyl-3-(1H-tetrazol-5-yl)pyridine
    41631
    WBS
    CHEMBL4514699    		 1 C27 H20 N6 O2 InChI=1S/C27H20N6O2/c34-2
    0-13-11-18(12-14-20)23-25
    (29-21-15-16-28-31-21)30-
    26-22(17-7-3-1-4-8-17)24(
    32-33(26)27(23)35)19-9-5-
    2-6-10-19/h1-16,30,34H,(H
    2,28,29,31);
    JQISKVNEPAUUQB-UHFFFAOYSA-N    		 c6c(C=5C(n2c(c(c(c1ccccc1)n2)c3ccccc3)NC
    =5Nc4nncc4)=O)ccc(c6)O; c1ccc(cc1)c2c(nn
    3c2NC(=C(C3=O)c4ccc(cc4)O)Nc5cc[nH]n5)c6
    ccccc6; Oc1ccc(cc1)C2=C(Nc3cc[nH]n3)Nc4n
    (nc(c5ccccc5)c4c6ccccc6)C2=O    		 6-(4-hydroxyphenyl)-2,3-diphenyl-5-[(1H-pyrazol-3-yl)amino]pyrazolo[1,5-a]pyrimidin-7(4H)-one
    41632
    WBT
    CHEMBL193264
    DB08730
    ZINC000013607796    		 1 C26 H25 F N4 O2 InChI=1S/C26H25FN4O2/c27-
    22-15-21(16-24(17-22)30-1
    1-13-33-14-12-30)26(32)29
    -23-2-1-20-6-10-31(25(20)
    18-23)9-5-19-3-7-28-8-4-1
    9/h1-4,6-8,10,15-18H,5,9,
    11-14H2,(H,29,32);
    CPFBZMFUCGHBAP-UHFFFAOYSA-N    		 O=C(Nc2ccc1ccn(c1c2)CCc3ccncc3)c4cc(cc(F
    )c4)N5CCOCC5; Fc1cc(cc(c1)C(=O)Nc2ccc3cc
    n(CCc4ccncc4)c3c2)N5CCOCC5; c1cc(cc2c1cc
    n2CCc3ccncc3)NC(=O)c4cc(cc(c4)F)N5CCOCC5    		 3-FLUORO-5-MORPHOLIN-4-YL-N-[1-(2-PYRIDIN-4-YLETHYL)-1H-INDOL-6-YL]BENZAMIDE
    41633
    WBU
    CHEMBL1236704
    DB03792
    ZINC000001236370    		 8 C4 H5 N3 O2 InChI=1S/C4H5N3O2/c5-2-1-
    6-4(9)7-3(2)8/h1H,5H2,(H2
    ,6,7,8,9);
    BISHACNKZIBDFM-UHFFFAOYSA-N    		 C1=C(C(=O)NC(=O)N1)N; NC1=CNC(=O)NC1=O;
    O=C1C(N)=CNC(=O)N1    		 5-AMINO-1H-PYRIMIDINE-2,4-DIONE
    41634
    WBV
    CHEMBL5095077    		 9 C27 H31 Cl N4 O3 InChI=1S/C27H31ClN4O3/c1-
    15-17(3)32(14-18-12-29-31
    (7)13-18)25-21(15)23(19-8
    -10-20(28)11-9-19)22(16(2
    )30-25)24(26(33)34)35-27(
    4,5)6/h8-13,24H,14H2,1-7H
    3,(H,33,34)/t24-/m0/s1;
    GNRDGAWRAIJOSU-DEOSSOPVSA-N    		 Cc3nc4n(Cc1cnn(C)c1)c(C)c(C)c4c(c2ccc(cc
    2)Cl)c3C(C(O)=O)OC(C)(C)C; Cc1c(n(c2c1c(
    c(c(n2)C)[C@@H](C(=O)O)OC(C)(C)C)c3ccc(c
    c3)Cl)Cc4cnn(c4)C)C; Cn1cc(Cn2c(C)c(C)c3
    c2nc(C)c([CH](OC(C)(C)C)C(O)=O)c3c4ccc(C
    l)cc4)cn1; Cn1cc(Cn2c(C)c(C)c3c2nc(C)c([
    C@H](OC(C)(C)C)C(O)=O)c3c4ccc(Cl)cc4)cn1
    ; Cc1c(n(c2c1c(c(c(n2)C)C(C(=O)O)OC(C)(C
    )C)c3ccc(cc3)Cl)Cc4cnn(c4)C)C    		 (2S)-tert-butoxy{4-(4-chlorophenyl)-2,3,6-trimethyl-1-[(1-methyl-1H-pyrazol-4-yl)methyl]-1H-pyrrolo[2,3-b]pyridin-5-yl}acetic acid;
    Pirmitegravir
    41635
    WBW    		 28 C31 H35 F3 N4 O3 InChI=1S/C31H35F3N4O3/c1-
    3-20(2)28-29(40)36(18-25-
    23-11-6-4-9-21(23)17-22-1
    0-5-7-12-24(22)25)19-26-3
    7(16-13-27(39)38(26)28)30
    (41)35-15-8-14-31(32,33)3
    4/h4-7,9-12,17,20,26,28H,
    3,8,13-16,18-19H2,1-2H3,(
    H,35,41)/t20-,26+,28-/m0/
    s1;
    IPOJNTALVGAOOT-GFNGZDJJSA-N    		 CC[C@H](C)[C@H]1C(=O)N(C[C@H]2N1C(=O)CCN
    2C(=O)NCCCC(F)(F)F)Cc3c4ccccc4cc5c3cccc5
    ; CCC(C)C1C(=O)N(CC2N1C(=O)CCN2C(=O)NCCC
    C(F)(F)F)Cc3c4ccccc4cc5c3cccc5; CC[CH](C
    )[CH]1N2[CH](CN(Cc3c4ccccc4cc5ccccc35)C1
    =O)N(CCC2=O)C(=O)NCCCC(F)(F)F; CC[C@H](C
    )[C@@H]1N2[C@H](CN(Cc3c4ccccc4cc5ccccc35
    )C1=O)N(CCC2=O)C(=O)NCCCC(F)(F)F    		 (6S,9aS)-8-(anthracen-9-ylmethyl)-6-[(2S)-butan-2-yl]-4,7-bis(oxidanylidene)-N-[4,4,4-tris(fluoranyl)butyl]-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxamide
    41636
    WBX
    ZINC000020362461    		 1 C10 H15 N3 O2 S InChI=1S/C10H15N3O2S/c1-1
    5-9(14)8-12-3-5-13(6-4-12
    )10-11-2-7-16-10/h2,7H,3-
    6,8H2,1H3;
    SKRDEVBPVBDTKR-UHFFFAOYSA-N    		 COC(=O)CN1CCN(CC1)c2nccs2; O=C(OC)CN1CCN
    (CC1)c1nccs1; COC(=O)CN1CCN(CC1)c2sccn2    		 methyl [4-(1,3-thiazol-2-yl)piperazin-1-yl]acetate
    41637
    WBY
    CHEMBL1722016
    ZINC000001705838    		 7 C6 H5 N3 O3 S InChI=1S/C6H5N3O3S/c1-2-7
    -4-3(13-2)5(10)9(12)6(11)
    8-4/h12H,1H3,(H,8,11);
    MYPICMPDMGFOBX-UHFFFAOYSA-N    		 Cc1nc2c(s1)C(=O)N(C(=O)N2)O; Cc2nc1c(C(N
    (C(N1)=O)O)=O)s2; Cc1sc2C(=O)N(O)C(=O)Nc
    2n1    		 6-hydroxy-2-methyl[1,3]thiazolo[4,5-d]pyrimidine-5,7(4H,6H)-dione
    41638
    WC0    		 1 C33 H37 Cl2 F N6 O3 InChI=1S/C33H37Cl2FN6O3/c
    1-42(2)14-13-39-31(43)19-
    27(15-21-7-11-26(36)12-8-
    21)40-33(45)30(17-23-9-10
    -25(34)18-28(23)35)41-32(
    44)29(38)16-22-5-3-4-6-24
    (22)20-37/h3-12,18,27,29-
    30H,13-17,19,38H2,1-2H3,(
    H,39,43)(H,40,45)(H,41,44
    )/t27-,29+,30+/m0/s1;
    NNAGTYPHQJODGQ-GNSPLJBXSA-N    		 CN(C)CCNC(=O)C[CH](Cc1ccc(F)cc1)NC(=O)[C
    H](Cc2ccc(Cl)cc2Cl)NC(=O)[CH](N)Cc3ccccc
    3C#N; Clc1cc(Cl)ccc1CC(NC(=O)C(N)Cc1cccc
    c1C#N)C(=O)NC(Cc1ccc(F)cc1)CC(=O)NCCN(C)
    C; CN(C)CCNC(=O)C[C@H](Cc1ccc(F)cc1)NC(=
    O)[C@@H](Cc2ccc(Cl)cc2Cl)NC(=O)[C@H](N)C
    c3ccccc3C#N; CN(C)CCNC(=O)C[C@H](Cc1ccc(
    cc1)F)NC(=O)[C@@H](Cc2ccc(cc2Cl)Cl)NC(=O
    )[C@@H](Cc3ccccc3C#N)N; CN(C)CCNC(=O)CC(
    Cc1ccc(cc1)F)NC(=O)C(Cc2ccc(cc2Cl)Cl)NC(
    =O)C(Cc3ccccc3C#N)N    		 2-cyano-D-phenylalanyl-2,4-dichloro-N-[(2S)-4-{[2-(dimethylamino)ethyl]amino}-1-(4-fluorophenyl)-4-oxobutan-2-yl]-D-phenylalaninamide
    41639
    WC1
    ZINC000220951016    		 1 C21 H27 N O6 P2 InChI=1S/C21H27NO6P2/c1-1
    3(2)14(3)21-18(12-20(29(2
    3,24)25)30(26,27)28)17-11
    -16(9-10-19(17)22-21)15-7
    -5-4-6-8-15/h4-11,13-14,2
    0,22H,12H2,1-3H3,(H2,23,2
    4,25)(H2,26,27,28)/t14-/m
    0/s1;
    PCZFJEHMSDBRJQ-AWEZNQCLSA-N    		 C[C@H](c1c(c2cc(ccc2[nH]1)c3ccccc3)CC(P(
    =O)(O)O)P(=O)(O)O)C(C)C; CC(C)[CH](C)c1[
    nH]c2ccc(cc2c1CC([P](O)(O)=O)[P](O)(O)=O
    )c3ccccc3; CC(C)[C@H](C)c1[nH]c2ccc(cc2c
    1CC([P](O)(O)=O)[P](O)(O)=O)c3ccccc3; CC
    (C)C(C)c1c(c2cc(ccc2[nH]1)c3ccccc3)CC(P(
    =O)(O)O)P(=O)(O)O; O=P(O)(O)C(P(=O)(O)O)
    Cc2c1cc(ccc1nc2C(C)C(C)C)c3ccccc3    		 (2-{2-[(2S)-3-methylbutan-2-yl]-5-phenyl-1H-indol-3-yl}ethane-1,1-diyl)bis(phosphonic acid)
    41640
    WC2
    ZINC000021982205    		 2 C8 H12 Cl N3 O InChI=1S/C8H12ClN3O/c1-13
    -4-2-3-10-8-5-7(9)11-6-12
    -8/h5-6H,2-4H2,1H3,(H,10,
    11,12);
    UJCCDUAZDDMWBM-UHFFFAOYSA-N    		 Clc1cc(NCCCOC)ncn1; COCCCNc1cc(ncn1)Cl;
    COCCCNc1cc(Cl)ncn1    		 6-chloro-N-(3-methoxypropyl)pyrimidin-4-amine
    41641
    WC3    		 2 C26 H28 N6 O3 InChI=1S/C26H28N6O3/c1-17
    -13-18(2)32(30-17)26-28-2
    3(20-8-10-22(34-5)11-9-20
    )14-24(29-26)35-16-25(33)
    31(4)15-21-7-6-12-27-19(2
    1)3/h6-14H,15-16H2,1-5H3;
    VJEOBRGFUNEYOH-UHFFFAOYSA-N    		 Cc1cc(n(n1)c2nc(cc(n2)OCC(=O)N(C)Cc3cccn
    c3C)c4ccc(cc4)OC)C; COc1ccc(cc1)c2cc(OCC
    (=O)N(C)Cc3cccnc3C)nc(n2)n4nc(C)cc4C    		 2-[2-(3,5-dimethylpyrazol-1-yl)-6-(4-methoxyphenyl)pyrimidin-4-yl]oxy-N-methyl-N-[(2-methylpyridin-3-yl)methyl]ethanamide
    41642
    WC4    		 2 C16 H19 O8 P InChI=1S/C16H19O8P/c1-22-
    12-7-10-5-3-2-4-9(10)6-11
    (12)16-15(18)14(17)13(24-
    16)8-23-25(19,20)21/h2-7,
    13-18H,8H2,1H3,(H2,19,20,
    21)/t13-,14-,15-,16+/m1/s
    1;
    JKJYMBPWCSVIAM-FPCVCCKLSA-N    		 COc1cc2ccccc2cc1C3C(C(C(O3)COP(=O)(O)O)O
    )O; COc1cc2ccccc2cc1[C@@H]3O[C@H](CO[P](
    O)(O)=O)[C@@H](O)[C@H]3O; COc3c(C1C(C(C(
    COP(O)(=O)O)O1)O)O)cc2c(cccc2)c3; COc1cc
    2ccccc2cc1C3[C@@H]([C@@H]([C@H](O3)COP(=
    O)(O)O)O)O; COc1cc2ccccc2cc1[CH]3O[CH](C
    O[P](O)(O)=O)[CH](O)[CH]3O    		 (1S)-1,4-anhydro-1-(3-methoxynaphthalen-2-yl)-5-O-phosphono-D-ribitol
    41643
    WC5    		 1 C32 H26 F6 Fe N4 O4 InChI=1S/C32H28F6N4O4.Fe/
    c1-13-17(5-7-27(43)44)23-
    12-24-18(6-8-28(45)46)14(
    2)20(40-24)11-26-30(32(36
    ,37)38)16(4)22(42-26)9-21
    -15(3)29(31(33,34)35)25(4
    1-21)10-19(13)39-23;/h9-1
    2H,5-8H2,1-4H3,(H4,39,40,
    41,42,43,44,45,46);/q;+2/
    p-2/b19-10-,20-11-,21-9-,
    22-9-,23-12-,24-12-,25-10
    -,26-11-;;
    JUYXUDVNSZZNQY-NYFTZVNFSA-L    		 CC1=C(CCC(O)=O)C2=NC1=Cc3n4[Fe][N@@]5C(=
    CC6=NC(=Cc4c(C)c3C(F)(F)F)C(=C6C(F)(F)F)
    C)C(=C(CCC(O)=O)C5=C2)C; Cc1c2n3c(c1C(F)
    (F)F)C=C4C(=C(C5=[N]4[Fe]36[N]7=C(C=C8N6
    C(=C5)C(=C8C)CCC(=O)O)C(=C(C7=C2)C)C(F)(
    F)F)CCC(=O)O)C; CC1=C(CCC(O)=O)C2=NC1=Cc
    3n4[Fe][N]5C(=CC6=NC(=Cc4c(C)c3C(F)(F)F)
    C(=C6C(F)(F)F)C)C(=C(CCC(O)=O)C5=C2)C    		 PROTOPORPHYRIN(CF3)2 CONTAINING FE
    41644
    WC6
    ZINC000034481194    		 1 C10 H8 F N3 O InChI=1S/C10H8FN3O/c11-9-
    3-1-2-8(4-9)10(15)5-14-7-
    12-6-13-14/h1-4,6-7H,5H2;
    NXZHGODCACTDHZ-UHFFFAOYSA-N    		 O=C(Cn1cncn1)c1cccc(F)c1; c1cc(cc(c1)F)C
    (=O)Cn2cncn2; Fc1cccc(c1)C(=O)Cn2cncn2    		 1-(3-fluorophenyl)-2-(1H-1,2,4-triazol-1-yl)ethan-1-one
    41645
    WC7    		 0 C12 H14 N O6 P S2 InChI=1S/C12H14NO6PS2/c14
    -8-5-10(19-9(8)6-18-20(15
    ,16)17)13-3-1-7-2-4-22-11
    (7)12(13)21/h1-4,8-10,14H
    ,5-6H2,(H2,15,16,17)/t8-,
    9+,10+/m0/s1;
    UPLSSFOPUAAIGQ-IVZWLZJFSA-N    		 c1csc2c1C=CN(C2=S)C3CC(C(O3)COP(=O)(O)O)
    O; O[C@H]1C[C@@H](O[C@@H]1CO[P](O)(O)=O)
    N2C=Cc3ccsc3C2=S; C1=Cc3c(C(N1C2OC(C(C2)
    O)COP(=O)(O)O)=S)scc3; c1csc2c1C=CN(C2=S
    )[C@H]3C[C@@H]([C@H](O3)COP(=O)(O)O)O; O
    [CH]1C[CH](O[CH]1CO[P](O)(O)=O)N2C=Cc3cc
    sc3C2=S    		 6-[2-deoxy-5-O-(trihydroxy-lambda~5~-phosphanyl)-beta-D-erythro-pentofuranosyl]thieno[2,3-c]pyridine-7(6H)-thione
    41646
    WC8    		 6 C29 H39 N8 O17 P3 S InChI=1S/C29H39N8O17P3S/c
    1-29(2,23(40)26(41)33-8-7
    -19(38)32-9-10-58-28(42)1
    7-6-4-3-5-16(17)11-30)13-
    51-57(48,49)54-56(46,47)5
    0-12-18-22(53-55(43,44)45
    )21(39)27(52-18)37-15-36-
    20-24(31)34-14-35-25(20)3
    7/h3-6,14-15,18,21-23,27,
    39-40H,7-10,12-13H2,1-2H3
    ,(H,32,38)(H,33,41)(H,46,
    47)(H,48,49)(H2,31,34,35)
    (H2,43,44,45)/t18-,21-,22
    +,23+,27-/m1/s1;
    MIPLNNKTEVNXDG-LRGQMUBBSA-N    		 CC(C)(COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@@H]
    ([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)OP(=O)
    (O)O)[C@H](C(=O)NCCC(=O)NCCSC(=O)c4ccccc
    4C#N)O; CC(C)(CO[P](O)(=O)O[P](O)(=O)OC[
    CH]1O[CH]([CH](O)[CH]1O[P](O)(O)=O)n2cnc
    3c(N)ncnc23)[CH](O)C(=O)NCCC(=O)NCCSC(=O
    )c4ccccc4C#N; CC(C)(CO[P](O)(=O)O[P](O)(
    =O)OC[C@H]1O[C@H]([C@H](O)[C@H]1O[P](O)(
    O)=O)n2cnc3c(N)ncnc23)[C@@H](O)C(=O)NCCC
    (=O)NCCSC(=O)c4ccccc4C#N; CC(C)(COP(=O)(
    O)OP(=O)(O)OCC1C(C(C(O1)n2cnc3c2ncnc3N)O
    )OP(=O)(O)O)C(C(=O)NCCC(=O)NCCSC(=O)c4cc
    ccc4C#N)O    		 2-CN-benzoyl coenzyme A;
    S-[2-[3-[[(2R)-4-[[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-oxidanyl-3-phosphonooxy-oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxy-3,3-dimethyl-2-oxidanyl-butanoyl]amino]propanoylamino]ethyl] 2-cyanobenzenecarbothioate
    41647
    WC9    		 0 C25 H42 N2 O6 S InChI=1S/C25H42N2O6S/c1-1
    3(2)10-15-7-8-32-22-16(11
    -15)12-26-18(22)24(31)27-
    17-14(3)6-4-5-9-34-25-21(
    30)19(28)20(29)23(17)33-2
    5/h4,6,13-23,25-26,28-30H
    ,5,7-12H2,1-3H3,(H,27,31)
    /b6-4-/t14-,15+,16+,17-,1
    8+,19+,20-,21-,22-,23-,25
    -/m1/s1;
    GMONVEGLHZWYNO-JBYNEVPESA-N    		 CC(C)C[CH]1CCO[CH]2[CH](CN[CH]2C(=O)N[CH
    ]3[CH](C)C=CCCS[CH]4O[CH]3[CH](O)[CH](O)
    [CH]4O)C1; CC1C=CCCSC2C(C(C(C(C1NC(=O)C3
    C4C(CC(CCO4)CC(C)C)CN3)O2)O)O)O; CC(C)C[
    C@@H]1CCO[C@@H]2[C@H](CN[C@@H]2C(=O)N[C@
    @H]3[C@H](C)\C=C/CCS[C@H]4O[C@H]3[C@H](O
    )[C@H](O)[C@H]4O)C1; C[C@@H]1/C=C\CCS[C@
    @H]2[C@@H]([C@H]([C@H]([C@@H]([C@@H]1NC(
    =O)[C@@H]3[C@H]4[C@@H](C[C@@H](CCO4)CC(C
    )C)CN3)O2)O)O)O; CC(C)CC1CC2CNC(C2OCC1)C
    (=O)NC1C2OC(SCCC=CC1C)C(O)C(O)C2O    		 (4S,5aS,8S,8aR)-4-(2-methylpropyl)-N-[(1R,5Z,7R,8R,9R,10R,11S,12R)-10,11,12-trihydroxy-7-methyl-13-oxa-2-thiabicyclo[7.3.1]tridec-5-en-8-yl]octahydro-2H-oxepino[2,3-c]pyrrole-8-carboxamide (non-preferred name)
    41648
    WCA
    CHEMBL250086
    ZINC000096014971    		 14 C30 H42 N7 O18 P3 S InChI=1S/C30H42N7O18P3S/c
    1-30(2,25(42)28(43)33-10-
    9-20(39)32-11-12-59-21(40
    )8-5-17-3-6-18(38)7-4-17)
    14-52-58(49,50)55-57(47,4
    8)51-13-19-24(54-56(44,45
    )46)23(41)29(53-19)37-16-
    36-22-26(31)34-15-35-27(2
    2)37/h3-8,15-16,19,23-25,
    29,38,41-42H,9-14H2,1-2H3
    ,(H,32,39)(H,33,43)(H,47,
    48)(H,49,50)(H2,31,34,35)
    (H2,44,45,46)/b8-5+/t19-,
    23-,24-,25+,29-/m1/s1;
    DMZOKBALNZWDKI-MATMFAIHSA-N    		 CC(C)(COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)n2
    cnc3c2ncnc3N)O)OP(=O)(O)O)C(C(=O)NCCC(=O
    )NCCSC(=O)C=Cc4ccc(cc4)O)O; CC(C)(CO[P](
    O)(=O)O[P](O)(=O)OC[C@H]1O[C@H]([C@H](O)
    [C@@H]1O[P](O)(O)=O)n2cnc3c(N)ncnc23)[C@
    @H](O)C(=O)NCCC(=O)NCCSC(=O)/C=C/c4ccc(O
    )cc4; c12n(cnc1c(ncn2)N)C4OC(COP(OP(OCC(
    C(C(NCCC(NCCSC(\C=C\c3ccc(cc3)O)=O)=O)=O
    )O)(C)C)(O)=O)(=O)O)C(OP(O)(O)=O)C4O; CC
    (C)(COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C
    @H]([C@@H](O1)n2cnc3c2ncnc3N)O)OP(=O)(O)
    O)[C@H](C(=O)NCCC(=O)NCCSC(=O)/C=C/c4ccc
    (cc4)O)O; CC(C)(CO[P](O)(=O)O[P](O)(=O)O
    C[CH]1O[CH]([CH](O)[CH]1O[P](O)(O)=O)n2c
    nc3c(N)ncnc23)[CH](O)C(=O)NCCC(=O)NCCSC(
    =O)C=Cc4ccc(O)cc4    		 p-coumaroyl-CoA
    41649
    WCB    		 2 C11 H15 N O2 S InChI=1S/C11H15NO2S/c1-9-
    7-12(3-4-14-9)11(13)6-10-
    2-5-15-8-10/h2,5,8-9H,3-4
    ,6-7H2,1H3/t9-/m0/s1;
    DTRKXTDJYFGDLN-VIFPVBQESA-N    		 C[C@H]1CN(CCO1)C(=O)Cc2ccsc2; C[C@H]1CN(
    CCO1)C(=O)Cc2cscc2; O=C(Cc1ccsc1)N1CC(C)
    OCC1; CC1CN(CCO1)C(=O)Cc2ccsc2; C[CH]1CN
    (CCO1)C(=O)Cc2cscc2    		 1-[(2S)-2-methylmorpholin-4-yl]-2-(thiophen-3-yl)ethan-1-one
    41650
    WCC    		 20 Fe3 Ni S4 InChI=1S/3Fe.Ni.4S;
    SEEZYPKDPRYISB-UHFFFAOYSA-N    		 S1[Fe]S[Fe]1.S2[Fe]S[Ni]2; [S]12[Fe]3[S]
    4[Fe]1[S]5[Fe]2[S]3[Ni]45    		 FE(3)-NI(1)-S(4) CLUSTER;
    C CLUSTER CUBANE
    41651
    WCD    		 1 C18 H29 N3 O7 S InChI=1S/C18H29N3O7S/c1-1
    8(2,9-22)15(25)16(26)20-4
    -3-12(23)19-5-6-29-11-7-1
    0-8-13(24)21(10)14(11)17(
    27)28/h10-11,14-15,22,25H
    ,3-9H2,1-2H3,(H,19,23)(H,
    20,26)(H,27,28)/t10-,11+,
    14-,15-/m0/s1;
    XJMYKDFZQNYDFC-JLUCKKNBSA-N    		 CC(C)(CO)[C@@H](O)C(=O)NCCC(=O)NCCS[C@@H
    ]1C[C@H]2CC(=O)N2[C@@H]1C(O)=O; C(O)C(C)
    (C)C(O)C(NCCC(NCCSC1C(N2C(CC2C1)=O)C(O)=
    O)=O)=O; CC(C)(CO)[C@H](C(=O)NCCC(=O)NCC
    S[C@@H]1C[C@H]2CC(=O)N2[C@@H]1C(=O)O)O;
    CC(C)(CO)C(C(=O)NCCC(=O)NCCSC1CC2CC(=O)N
    2C1C(=O)O)O; CC(C)(CO)[CH](O)C(=O)NCCC(=
    O)NCCS[CH]1C[CH]2CC(=O)N2[CH]1C(O)=O    		 (2R,3R,5R)-3-{[2-({N-[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]-beta-alanyl}amino)ethyl]sulfanyl}-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylic acid;
    (2R)-pantetheinylated carbapenam
    41652
    WCE
    CHEMBL419245
    ZINC000000153113    		 4 C7 H6 Cl N O InChI=1S/C7H6ClNO/c8-6-3-
    1-2-5(4-6)7(9)10/h1-4H,(H
    2,9,10);
    MJTGQALMWUUPQM-UHFFFAOYSA-N    		 c1cc(cc(c1)Cl)C(=O)N; NC(=O)c1cccc(Cl)c1
    ; O=C(c1cc(Cl)ccc1)N    		 3-CHLORO-BENZAMIDE
    41653
    WCF    		 4 C27 H26 Cl F2 N3 O4 InChI=1S/C27H26ClF2N3O4/c
    1-31-25(35)17-14-33-26(36
    -11-10-34)24(30)22(17)21-
    16-13-27(20-8-5-9-32-20,1
    5-6-3-2-4-7-15)37-19(16)1
    2-18(29)23(21)28/h2-4,6-7
    ,12,14,20,32,34H,5,8-11,1
    3H2,1H3,(H,31,35)/t20-,27
    -/m0/s1;
    HUVOYQMXUNTUAI-DCFHFQCYSA-N    		 CNC(=O)c1cnc(c(c1c2c3c(cc(c2Cl)F)O[C@@](
    C3)(c4ccccc4)[C@@H]5CCCN5)F)OCCO; CNC(=O
    )c1cnc(OCCO)c(F)c1c2c(Cl)c(F)cc3O[C](Cc2
    3)([CH]4CCCN4)c5ccccc5; CNC(=O)c1cnc(OCC
    O)c(F)c1c2c(Cl)c(F)cc3O[C@](Cc23)([C@@H]
    4CCCN4)c5ccccc5; CNC(=O)c1cnc(c(c1c2c3c(
    cc(c2Cl)F)OC(C3)(c4ccccc4)C5CCCN5)F)OCCO    		 4-[(2~{S})-5-chloranyl-6-fluoranyl-2-phenyl-2-[(2~{S})-pyrrolidin-2-yl]-3~{H}-1-benzofuran-4-yl]-5-fluoranyl-6-(2-hydroxyethyloxy)-~{N}-methyl-pyridine-3-carboxamide
    41654
    WCG    		 2 C16 H21 O14 P3 InChI=1S/C16H21O14P3/c1-2
    6-12-7-10-5-3-2-4-9(10)6-
    11(12)16-15(18)14(17)13(2
    8-16)8-27-32(22,23)30-33(
    24,25)29-31(19,20)21/h2-7
    ,13-18H,8H2,1H3,(H,22,23)
    (H,24,25)(H2,19,20,21)/t1
    3-,14-,15-,16+/m1/s1;
    CCJNXXZRNQFAFA-FPCVCCKLSA-N    		 COc1cc2ccccc2cc1C3C(C(C(O3)COP(=O)(O)OP(
    =O)(O)OP(=O)(O)O)O)O; COc1cc2ccccc2cc1[C
    @H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(
    =O)(O)OP(=O)(O)O)O)O; COc1cc2ccccc2cc1[C
    @@H]3O[C@H](CO[P](O)(=O)O[P](O)(=O)O[P](
    O)(O)=O)[C@@H](O)[C@H]3O; COc1cc2ccccc2c
    c1[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)O[P]
    (O)(O)=O)[CH](O)[CH]3O; COc2cc1ccccc1cc2
    C3C(C(C(COP(=O)(O)OP(O)(=O)OP(O)(O)=O)O3
    )O)O    		 (1S)-1,4-anhydro-5-O-[(R)-hydroxy{[(S)-hydroxy(phosphonooxy)phosphoryl]oxy}phosphoryl]-1-(3-methoxynaphthalen-2-yl)-D-ribitol
    41655
    WCH    		 1 C18 H20 N8 O4 InChI=1S/C18H20N8O4/c1-2-
    20-16(29)13-11(27)12(28)1
    7(30-13)26-8-21-10-14(19)
    22-18(23-15(10)26)25-24-9
    -6-4-3-5-7-9/h3-8,11-13,1
    7,27-28H,2H2,1H3,(H,20,29
    )(H2,19,22,23)/b25-24+/t1
    1-,12+,13-,17+/m0/s1;
    TWQRPAGBMNXURX-APJVYBOUSA-N    		 CCNC(=O)C1C(C(C(O1)n2cnc3c2nc(nc3N)N=Nc4
    ccccc4)O)O; CCNC(=O)[C@@H]1[C@H]([C@H]([
    C@@H](O1)n2cnc3c2nc(nc3N)/N=N/c4ccccc4)O
    )O; CCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1
    O)n2cnc3c(N)nc(N=Nc4ccccc4)nc23; CCNC(=O
    )[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)nc(N
    =Nc4ccccc4)nc23    		 (2S,3S,4R,5R)-5-(6-amino-2-((E)-phenyldiazenyl)-9H-purin-9-yl)-N-ethyl-3,4-dihydroxytetrahydrofuran-2-carboxamide
    41656
    WCI
    ZINC000008714338    		 1 C11 H9 Cl2 N3 O InChI=1S/C11H9Cl2N3O/c12-
    9-3-2-8(6-10(9)13)15-11(1
    7)7-16-5-1-4-14-16/h1-6H,
    7H2,(H,15,17);
    OJNBQDXTZKXOOH-UHFFFAOYSA-N    		 Clc1ccc(NC(=O)Cn2cccn2)cc1Cl; O=C(Nc1ccc
    (Cl)c(Cl)c1)Cn1cccn1; c1cnn(c1)CC(=O)Nc2
    ccc(c(c2)Cl)Cl    		 N-(3,4-dichlorophenyl)-2-(1H-pyrazol-1-yl)acetamide
    41657
    WCJ    		 2 C28 H26 F N7 O2 InChI=1S/C28H26FN7O2/c1-1
    5(2)27(37)35-19-8-5-17(6-
    9-19)24-22(23-25(30)32-14
    -33-26(23)36(24)4)18-7-10
    -21(20(29)13-18)38-28-31-
    12-11-16(3)34-28/h5-15H,1
    -4H3,(H,35,37)(H2,30,32,3
    3);
    YMFWNWAYNXOSLG-UHFFFAOYSA-N    		 CC(C)C(=O)Nc1ccc(cc1)c1c(c2c(N)ncnc2n1C)
    c1ccc(Oc2nc(C)ccn2)c(F)c1; Cc1ccnc(n1)Oc
    2ccc(cc2F)c3c4c(ncnc4n(c3c5ccc(cc5)NC(=O
    )C(C)C)C)N; CC(C)C(=O)Nc1ccc(cc1)c2n(C)c
    3ncnc(N)c3c2c4ccc(Oc5nccc(C)n5)c(F)c4    		 N-{4-[(5P)-4-amino-5-{3-fluoro-4-[(4-methylpyrimidin-2-yl)oxy]phenyl}-7-methyl-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl}-2-methylpropanamide
    41658
    WCK    		 1 C18 H20 N6 O S InChI=1S/C18H20N6OS/c1-12
    -16(26-17(19)21-12)15-6-7
    -20-18(23-15)22-13-2-4-14
    (5-3-13)24-8-10-25-11-9-2
    4/h2-7H,8-11H2,1H3,(H2,19
    ,21)(H,20,22,23);
    GPSZYOIFQZPWEJ-UHFFFAOYSA-N    		 Cc1nc(N)sc1c1nc(Nc2ccc(cc2)N2CCOCC2)ncc1
    ; Cc1nc(N)sc1c2ccnc(Nc3ccc(cc3)N4CCOCC4)
    n2; Cc1c(sc(n1)N)c2ccnc(n2)Nc3ccc(cc3)N4
    CCOCC4    		 (4P)-4-(2-amino-4-methyl-1,3-thiazol-5-yl)-N-[4-(morpholin-4-yl)phenyl]pyrimidin-2-amine
    41659
    WCM    		 0 C19 H22 N2 O3 InChI=1S/C19H22N2O3/c1-13
    (19(23)24)21(2)18(22)17(2
    0)12-14-8-10-16(11-9-14)1
    5-6-4-3-5-7-15/h3-11,13,1
    7H,12,20H2,1-2H3,(H,23,24
    )/t13-,17-/m0/s1;
    VNVOGAHOYJRAAI-GUYCJALGSA-N    		 C[CH](N(C)C(=O)[CH](N)Cc1ccc(cc1)c2ccccc
    2)C(O)=O; C[C@H](N(C)C(=O)[C@@H](N)Cc1cc
    c(cc1)c2ccccc2)C(O)=O; CC(C(=O)O)N(C)C(=
    O)C(Cc1ccc(cc1)c2ccccc2)N; C[C@@H](C(=O)
    O)N(C)C(=O)[C@H](Cc1ccc(cc1)c2ccccc2)N;
    C(C(Cc2ccc(c1ccccc1)cc2)N)(N(C(C)C(O)=O)
    C)=O    		 (2S)-2-amino-3-(biphenyl-4-yl)-N-methyl-N-[(2S)-1-oxopropan-2-yl]propanamide (non-preferred name)
    41660
    WCN    		 6 C22 H17 Cl N4 O3 S InChI=1S/C22H17ClN4O3S/c1
    -29-19-5-3-2-4-17(19)16-1
    0-11-24-12-18(16)20(28)25
    -21-26-27-22(31-21)30-13-
    14-6-8-15(23)9-7-14/h2-12
    H,13H2,1H3,(H,25,26,28);
    NKBJFGOHTSTLNB-UHFFFAOYSA-N    		 COc1ccccc1c2ccncc2C(=O)Nc3nnc(s3)OCc4ccc
    (cc4)Cl; COc1ccccc1c1ccncc1C(=O)Nc1nnc(O
    Cc2ccc(Cl)cc2)s1; COc1ccccc1c2ccncc2C(=O
    )Nc3sc(OCc4ccc(Cl)cc4)nn3    		 (4P)-N-{5-[(4-chlorophenyl)methoxy]-1,3,4-thiadiazol-2-yl}-4-(2-methoxyphenyl)pyridine-3-carboxamide
    41661
    WCO    		 3 Co O39 P W11 InChI=1S/Co.O4P.35O.11W/c
    ;1-5(2,3)4;;;;;;;;;;;;;;;
    ;;;;;;;;;;;;;;;;;;;;;;;;;
    ;;;;;;;
    GUWWRWSAWASHGN-UHFFFAOYSA-N    		 O=[W]1234O[Co]567O[W]89%10(=O)O55P%11%12
    =O11[W]%13(=O)(O2)(O8)O[W]11(=O)(O3)O[W]
    238(=O)O%11%11[W](=O)(O6)(O4)(O2)O[W]%11
    2(=O)(O3)O[W]5(=O)(O7)(O9)O[W]34(=O)(O2)
    O%122[W](=O)(O%10)(O%13)(O3)O[W]2(=O)(O1
    )(O4)O8; O=[W]123O[Co]456O[W]789(=O)O[W]
    %10%11(=O)(O1)O[W]%12%13(=O)(O2)O[W]%14%
    15%16(=O)O[W]%17(=O)(O4)(O3)O[W]%18%19(=
    O)(O[W]%20(=O)(O5)(O7)O[W]%21%22(=O)(O[W
    ]%23(=O)(O%10)(O8)O[W](=O)(O%12)(O%14)(O
    %21)[O]%22%23[P@@](=[O]%11%13)([O]69%20)
    [O]%15%17%18)O%19)O%16; O=[W]123O[Co]456
    O[W]789(=O)O[W]%10%11(=O)(O1)O[W]%12%13(
    =O)(O2)O[W]%14%15%16(=O)O[W]%17(=O)(O4)(
    O3)O[W]%18%19(=O)(O[W]%20(=O)(O5)(O7)O[W
    ]%21%22(=O)(O[W]%23(=O)(O%10)(O8)O[W](=O
    )(O%12)(O%14)(O%21)[O]%22%23[P](=[O]%11%
    13)([O]69%20)[O]%15%17%18)O%19)O%16    		 Co-substituted alpha-Keggin
    41662
    WCP    		 2 C26 H26 F N5 O5 InChI=1S/C26H26FN5O5/c27-
    16-10-28-17-2-4-20(34)32-
    13-26(35,21(16)22(17)32)1
    2-25-7-5-24(6-8-25,14-37-
    25)29-9-15-1-3-18-23(30-1
    5)31-19(33)11-36-18/h1-4,
    10,29,35H,5-9,11-14H2,(H,
    30,31,33)/t24-,25-,26-/m0
    /s1;
    XTHQMKOHGLBSON-GSDHBNRESA-N    		 c1cc2c(nc1CNC34CCC(CC3)(OC4)C[C@@]5(CN6c
    7c5c(cnc7C=CC6=O)F)O)NC(=O)CO2; O[C@]1(C
    N2C(=O)C=Cc3ncc(F)c1c23)CC45CCC(CC4)(CO5
    )NCc6ccc7OCC(=O)Nc7n6; O=C5C=Cc7ncc(c6C(
    O)(CC21OCC(CC1)(CC2)NCc4nc3NC(=O)COc3cc4
    )CN5c67)F; c1cc2c(nc1CNC34CCC(CC3)(OC4)C
    C5(CN6c7c5c(cnc7C=CC6=O)F)O)NC(=O)CO2; O
    [C]1(CN2C(=O)C=Cc3ncc(F)c1c23)CC45CCC(CC
    4)(CO5)NCc6ccc7OCC(=O)Nc7n6    		 (4R)-3-fluoro-4-hydroxy-4-{[(1r,4R)-4-{[(3-oxo-3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-6-yl)methyl]amino}-2-oxabicyclo[2.2.2]oct-1-yl]methyl}-4,5-dihydro-7H-pyrrolo[3,2,1-de][1,5]naphthyridin-7-one
    41663
    WCQ    		 3 C20 H24 N4 O4 InChI=1S/C20H24N4O4/c1-2-
    15-17(18(21)24-20(22)23-1
    5)27-10-5-9-26-16-7-4-3-6
    -13(16)12-14-8-11-28-19(1
    4)25/h3-4,6-7,12H,2,5,8-1
    1H2,1H3,(H4,21,22,23,24)/
    b14-12+;
    IYGGQEQHKUVGBG-WYMLVPIESA-N    		 CCc1nc(N)nc(N)c1OCCCOc2ccccc2C=C3CCOC3=O
    ; CCc1c(c(nc(n1)N)N)OCCCOc2ccccc2C=C3CCO
    C3=O; CCc1nc(N)nc(N)c1OCCCOc2ccccc2\C=C3
    /CCOC3=O; CCc1c(c(nc(n1)N)N)OCCCOc2ccccc
    2/C=C/3\CCOC3=O    		 (3~{E})-3-[[2-[3-[2,4-bis(azanyl)-6-ethyl-pyrimidin-5-yl]oxypropoxy]phenyl]methylidene]oxolan-2-one
    41664
    WCR
    ZINC000103560400    		 0 C13 H15 N3 O5 InChI=1S/C13H15N3O5/c14-7
    -13(21)15-10(12(20)16(13)
    6-11(18)19)5-8-1-3-9(17)4
    -2-8/h1-5,15,17,21H,6-7,1
    4H2,(H,18,19)/b10-5-/t13-
    /m1/s1;
    UQGMLEZTYYSNFC-OMPYUXFZSA-N    		 O=C(O)CN1C(=O)/C(NC1(O)CN)=C/c2ccc(O)cc2
    ; c1cc(ccc1C=C2C(=O)N(C(N2)(CN)O)CC(=O)O
    )O; NC[C]1(O)NC(=Cc2ccc(O)cc2)C(=O)N1CC(
    O)=O; NC[C@@]1(O)NC(=C\c2ccc(O)cc2)/C(=O
    )N1CC(O)=O; c1cc(ccc1/C=C\2/C(=O)N([C@](
    N2)(CN)O)CC(=O)O)O    		 [(2R,4Z)-2-(aminomethyl)-2-hydroxy-4-(4-hydroxybenzylidene)-5-oxoimidazolidin-1-yl]acetic acid
    41665
    WCS
    CHEMBL4461619    		 2 C22 H30 N6 O3 S InChI=1S/C22H30N6O3S/c1-2
    7(2)13-6-16-31-19-9-7-18(
    8-10-19)20-17-21(26-22(25
    -20)32(3,29)30)23-11-4-14
    -28-15-5-12-24-28/h5,7-10
    ,12,15,17H,4,6,11,13-14,1
    6H2,1-3H3,(H,23,25,26);
    MSIJJXOWLFOYIN-UHFFFAOYSA-N    		 CN(C)CCCOc1ccc(cc1)c2cc(nc(n2)S(=O)(=O)C
    )NCCCn3cccn3; CN(C)CCCOc1ccc(cc1)c2cc(NC
    CCn3cccn3)nc(n2)[S](C)(=O)=O; c1(ccc(cc1
    )OCCCN(C)C)c2nc(S(C)(=O)=O)nc(c2)NCCCn3c
    ccn3    		 6-{4-[3-(dimethylamino)propoxy]phenyl}-2-(methylsulfonyl)-N-[3-(1H-pyrazol-1-yl)propyl]pyrimidin-4-amine
    41666
    WCT
    ZINC000072288839    		 1 C9 H11 F3 N2 O3 InChI=1S/C9H11F3N2O3/c1-5
    -4-6(17-14-5)8(16)13-3-2-
    7(15)9(10,11)12/h4,7,15H,
    2-3H2,1H3,(H,13,16)/t7-/m
    0/s1;
    UFYWGEDIOOTKBU-ZETCQYMHSA-N    		 Cc1cc(on1)C(=O)NCCC(C(F)(F)F)O; Cc1cc(on
    1)C(=O)NCC[C@@H](C(F)(F)F)O; O=C(NCCC(O)
    C(F)(F)F)c1cc(C)no1; Cc1cc(on1)C(=O)NCC[
    CH](O)C(F)(F)F; Cc1cc(on1)C(=O)NCC[C@H](
    O)C(F)(F)F    		 3-methyl-N-[(3S)-4,4,4-trifluoro-3-hydroxybutyl]-1,2-oxazole-5-carboxamide
    41667
    WCU
    CHEMBL2098035
    ZINC000020584586    		 1 C13 H12 N2 O2 InChI=1S/C13H12N2O2/c14-1
    0-3-1-2-4-11(10)15-9-5-6-
    12-13(7-9)17-8-16-12/h1-7
    ,15H,8,14H2;
    QMKMDIGODMXIIE-UHFFFAOYSA-N    		 c1ccc(c(c1)N)Nc2ccc3c(c2)OCO3; Nc1ccccc1
    Nc2ccc3OCOc3c2    		 ~{N}2-(1,3-benzodioxol-5-yl)benzene-1,2-diamine
    41668
    WCV    		 2 C20 H21 N5 O InChI=1S/C20H21N5O/c1-2-1
    0-21-20-22-11-9-18(24-20)
    23-16-8-7-14-4-3-12-25(17
    (14)13-16)19(26)15-5-6-15
    /h1,7-9,11,13,15H,3-6,10,
    12H2,(H2,21,22,23,24);
    TYUMRZZIYHHWOL-UHFFFAOYSA-N    		 c1nc(NCC#C)nc(c1)Nc2cc3c(cc2)CCCN3C(C4CC
    4)=O; C#CCNc1nccc(n1)Nc2ccc3c(c2)N(CCC3)
    C(=O)C4CC4; O=C(C1CC1)N2CCCc3ccc(Nc4ccnc
    (NCC#C)n4)cc23    		 cyclopropyl[7-({2-[(prop-2-yn-1-yl)amino]pyrimidin-4-yl}amino)-3,4-dihydroquinolin-1(2H)-yl]methanone
    41669
    WCW    		 5 C12 H16 N2 O2 InChI=1S/C12H16N2O2/c13-1
    2(11(15)16)6-8-14(9-7-12)
    10-4-2-1-3-5-10/h1-5H,6-9
    ,13H2,(H,15,16);
    FPGAOFXYANTSRQ-UHFFFAOYSA-N    		 c1ccc(cc1)N2CCC(CC2)(C(=O)O)N; NC1(CCN(C
    C1)c2ccccc2)C(O)=O    		 4-azanyl-1-phenyl-piperidine-4-carboxylic acid
    41670
    WCX
    CHEMBL1615277
    ZINC000064744235    		 1 C29 H29 F3 N4 O3 InChI=1S/C29H29F3N4O3/c1-
    18(22-5-3-4-6-24(22)29(30
    ,31)32)38-27-15-19(7-9-23
    (27)28(33)37)36-17-34-25-
    16-21(8-10-26(25)36)39-20
    -11-13-35(2)14-12-20/h3-1
    0,15-18,20H,11-14H2,1-2H3
    ,(H2,33,37)/t18-/m1/s1;
    FASALJZFFLCNKM-GOSISDBHSA-N    		 C[C@@H](Oc1cc(ccc1C(N)=O)n2cnc3cc(OC4CCN
    (C)CC4)ccc23)c5ccccc5C(F)(F)F; FC(F)(F)c
    1ccccc1C(Oc2c(C(=O)N)ccc(c2)n4c5ccc(OC3C
    CN(C)CC3)cc5nc4)C; CC(c1ccccc1C(F)(F)F)O
    c2cc(ccc2C(=O)N)n3cnc4c3ccc(c4)OC5CCN(CC
    5)C; C[C@H](c1ccccc1C(F)(F)F)Oc2cc(ccc2C
    (=O)N)n3cnc4c3ccc(c4)OC5CCN(CC5)C; C[CH]
    (Oc1cc(ccc1C(N)=O)n2cnc3cc(OC4CCN(C)CC4)
    ccc23)c5ccccc5C(F)(F)F    		 4-{5-[(1-METHYLPIPERIDIN-4-YL)OXY]-1H-BENZIMIDAZOL-1-YL}-2-{(1R)-1-[2-(TRIFLUOROMETHYL)PHENYL]ETHOXY}BENZAMIDE
    41671
    WCY
    CHEMBL323669
    ZINC000027077513    		 6 C21 H16 F6 N4 O S2 InChI=1S/C21H16F6N4OS2/c1
    -11(12-6-13(20(22,23)24)8
    -14(7-12)21(25,26)27)29-1
    9(33)31-16-4-2-15(3-5-16)
    30-18(32)17-9-34-10-28-17
    /h2-11H,1H3,(H,30,32)(H2,
    29,31,33)/t11-/m0/s1;
    NKTPIWMJHDVAPY-NSHDSACASA-N    		 CC(c1cc(cc(c1)C(F)(F)F)C(F)(F)F)NC(=S)Nc
    2ccc(cc2)NC(=O)c3cscn3; C[CH](NC(=S)Nc1c
    cc(NC(=O)c2cscn2)cc1)c3cc(cc(c3)C(F)(F)F
    )C(F)(F)F; C[C@@H](c1cc(cc(c1)C(F)(F)F)C
    (F)(F)F)NC(=S)Nc2ccc(cc2)NC(=O)c3cscn3;
    C[C@H](NC(=S)Nc1ccc(NC(=O)c2cscn2)cc1)c3
    cc(cc(c3)C(F)(F)F)C(F)(F)F; c3nc(C(Nc2cc
    c(NC(=S)NC(C)c1cc(cc(C(F)(F)F)c1)C(F)(F)
    F)cc2)=O)cs3    		 N-{4-[({(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl}carbamothioyl)amino]phenyl}-1,3-thiazole-4-carboxamide
    41672
    WCZ    		 1 C37 H44 Cl2 F N7 O3 InChI=1S/C37H44Cl2FN7O3/c
    1-46-15-17-47(18-16-46)14
    -4-13-43-35(48)23-31(19-2
    5-7-11-30(40)12-8-25)44-3
    7(50)34(21-27-9-10-29(38)
    22-32(27)39)45-36(49)33(4
    2)20-26-5-2-3-6-28(26)24-
    41/h2-3,5-12,22,31,33-34H
    ,4,13-21,23,42H2,1H3,(H,4
    3,48)(H,44,50)(H,45,49)/t
    31-,33+,34+/m0/s1;
    IZNMENYKHLOWEH-HEAIWMBWSA-N    		 CN1CCN(CC1)CCCNC(=O)C[C@H](Cc2ccc(cc2)F)
    NC(=O)[C@@H](Cc3ccc(cc3Cl)Cl)NC(=O)[C@@H
    ](Cc4ccccc4C#N)N; CN1CCN(CC1)CCCNC(=O)CC
    (Cc2ccc(cc2)F)NC(=O)C(Cc3ccc(cc3Cl)Cl)NC
    (=O)C(Cc4ccccc4C#N)N; CN1CCN(CCCNC(=O)C[
    CH](Cc2ccc(F)cc2)NC(=O)[CH](Cc3ccc(Cl)cc
    3Cl)NC(=O)[CH](N)Cc4ccccc4C#N)CC1; CN1CC
    N(CCCNC(=O)C[C@H](Cc2ccc(F)cc2)NC(=O)[C@
    @H](Cc3ccc(Cl)cc3Cl)NC(=O)[C@H](N)Cc4ccc
    cc4C#N)CC1; N#Cc1ccccc1CC(N)C(=O)NC(Cc1c
    cc(Cl)cc1Cl)C(=O)NC(Cc1ccc(F)cc1)CC(=O)N
    CCCN1CCN(C)CC1    		 2-cyano-D-phenylalanyl-2,4-dichloro-N-[(2S)-1-(4-fluorophenyl)-4-{[3-(4-methylpiperazin-1-yl)propyl]amino}-4-oxobutan-2-yl]-D-phenylalaninamide
    41673
    WD0    		 1 C11 H16 N2 O2 S InChI=1S/C11H16N2O2S/c1-1
    5-5-4-12-11(14)8-2-3-9-10
    (6-8)16-7-13-9/h2-3,6,8-9
    ,13H,4-5,7H2,1H3,(H,12,14
    )/t8-,9+/m1/s1;
    BQJVJHSWHVKPQG-BDAKNGLRSA-N    		 COCCNC(=O)C1C=CC2NCSC2=C1; COCCNC(=O)C1C
    =CC2C(=C1)SCN2; COCCNC(=O)[CH]1C=C[CH]2N
    CSC2=C1; COCCNC(=O)[C@@H]1C=C[C@@H]2NCSC
    2=C1    		 (3aS,6R)-N-(2-methoxyethyl)-2,3,3a,6-tetrahydro-1,3-benzothiazole-6-carboxamide
    41674
    WD1    		 0 C9 H18 F N O2 InChI=1S/C9H18FNO2/c10-8-
    3-1-2-7(4-8)5-11-6-9(12)1
    3/h7-9,11-13H,1-6H2/t7-,8
    -/m0/s1;
    AGMOOCMFAMSOEN-YUMQZZPRSA-N    		 OC(O)CNC[CH]1CCC[CH](F)C1; OC(O)CNC[C@H]
    1CCC[C@H](F)C1; C1C[C@@H](C[C@H](C1)F)CN
    CC(O)O; C1CC(CC(C1)F)CNCC(O)O; OC(O)CNCC
    1CC(CCC1)F    		 2-({[(1S,3S)-3-fluorocyclohexyl]methyl}amino)ethane-1,1-diol
    41675
    WD2    		 4 C10 H12 F3 N3 InChI=1S/C10H12F3N3/c11-1
    0(12,13)8-1-2-15-9(7-8)16
    -5-3-14-4-6-16/h1-2,7,14H
    ,3-6H2;
    GRKRSFCFKGOSNB-UHFFFAOYSA-N    		 c1cnc(cc1C(F)(F)F)N2CCNCC2; FC(F)(F)c1cc
    nc(c1)N2CCNCC2    		 1-[4-(trifluoromethyl)pyridin-2-yl]piperazine
    41676
    WD3    		 1 C25 H19 Cl F N3 O3 InChI=1S/C25H19ClFN3O3/c2
    6-18-6-8-21(28-14-16-2-1-
    3-19(27)10-16)17(12-18)13
    -23-29-22-11-15(5-9-24(31
    )32)4-7-20(22)25(33)30-23
    /h1-12,28H,13-14H2,(H,31,
    32)(H,29,30,33)/b9-5+;
    GAOVVHYYICHQJM-WEVVVXLNSA-N    		 c1cc(cc(c1)F)CNc2ccc(cc2CC3=Nc4cc(ccc4C(
    =O)N3)C=CC(=O)O)Cl; OC(=O)C=Cc1ccc2C(=O)
    NC(=Nc2c1)Cc3cc(Cl)ccc3NCc4cccc(F)c4; OC
    (=O)/C=C/c1ccc2C(=O)NC(=Nc2c1)Cc3cc(Cl)c
    cc3NCc4cccc(F)c4    		 3-[2-[[5-chloranyl-2-[(3-fluorophenyl)methylamino]phenyl]methyl]-4-oxidanylidene-3~{H}-quinazolin-7-yl]prop-2-enoic acid
    41677
    WD4
    ZINC000082164180    		 1 C6 H10 N2 O InChI=1S/C6H10N2O/c9-6-7-
    3-4-8(6)5-1-2-5/h5H,1-4H2
    ,(H,7,9);
    GWIBJFQSKXTOLP-UHFFFAOYSA-N    		 C1CC1N2CCNC2=O; O=C1NCCN1C1CC1; O=C1NCCN
    1C2CC2    		 1-cyclopropylimidazolidin-2-one
    41678
    WD5    		 8 C11 H14 Cl N O InChI=1S/C11H14ClNO/c12-1
    0-3-1-9(2-4-10)11(14)5-7-
    13-8-6-11/h1-4,13-14H,5-8
    H2;
    LZAYOZUFUAMFLD-UHFFFAOYSA-N    		 c1cc(ccc1C2(CCNCC2)O)Cl; OC1(CCNCC1)c2cc
    c(Cl)cc2    		 4-(4-chlorophenyl)piperidin-4-ol
    41679
    WD6    		 1 C32 H30 Cl2 F N5 O3 InChI=1S/C32H30Cl2FN5O3/c
    1-2-13-38-30(41)18-26(14-
    20-7-11-25(35)12-8-20)39-
    32(43)29(16-22-9-10-24(33
    )17-27(22)34)40-31(42)28(
    37)15-21-5-3-4-6-23(21)19
    -36/h1,3-12,17,26,28-29H,
    13-16,18,37H2,(H,38,41)(H
    ,39,43)(H,40,42)/t26-,28+
    ,29+/m0/s1;
    MOLWDJQRPLMKDR-WIIGKZCBSA-N    		 Clc1cc(Cl)ccc1CC(NC(=O)C(N)Cc1ccccc1C#N)
    C(=O)NC(Cc1ccc(F)cc1)CC(=O)NCC#C; N[CH](
    Cc1ccccc1C#N)C(=O)N[CH](Cc2ccc(Cl)cc2Cl)
    C(=O)N[CH](CC(=O)NCC#C)Cc3ccc(F)cc3; N[C
    @H](Cc1ccccc1C#N)C(=O)N[C@H](Cc2ccc(Cl)c
    c2Cl)C(=O)N[C@H](CC(=O)NCC#C)Cc3ccc(F)cc
    3; C#CCNC(=O)C[C@H](Cc1ccc(cc1)F)NC(=O)[
    C@@H](Cc2ccc(cc2Cl)Cl)NC(=O)[C@@H](Cc3cc
    ccc3C#N)N; C#CCNC(=O)CC(Cc1ccc(cc1)F)NC(
    =O)C(Cc2ccc(cc2Cl)Cl)NC(=O)C(Cc3ccccc3C#
    N)N    		 2-cyano-D-phenylalanyl-2,4-dichloro-N-{(2S)-1-(4-fluorophenyl)-4-oxo-4-[(prop-2-yn-1-yl)amino]butan-2-yl}-D-phenylalaninamide
    41680
    WD7    		 1 C11 H16 N6 O4 S2 InChI=1S/C11H16N6O4S2/c1-
    15-8-7(9(22)16(2)11(15)19
    )17(6-13-8)5-4-12-10(18)1
    4-23(3,20)21/h6H,4-5H2,1-
    3H3,(H2,12,14,18);
    CEDCEGLXBVDTJP-UHFFFAOYSA-N    		 CN1C(=O)N(C)c2ncn(CCNC(=O)N[S](C)(=O)=O)
    c2C1=S; CN1c2c(n(cn2)CCNC(=O)NS(=O)(=O)C
    )C(=S)N(C1=O)C; c12C(N(C)C(=O)N(C)c1ncn2
    CCNC(NS(C)(=O)=O)=O)=S    		 N-{[2-(1,3-dimethyl-2-oxo-6-sulfanylidene-1,2,3,6-tetrahydro-7H-purin-7-yl)ethyl]carbamoyl}methanesulfonamide
    41681
    WD8
    ZINC000047951765    		 2 C11 H15 N O3 S InChI=1S/C11H15NO3S/c1-8(
    2)12(6-10(13)15-3)11(14)9
    -4-5-16-7-9/h4-5,7-8H,6H2
    ,1-3H3;
    AEHZWZVCFANNEB-UHFFFAOYSA-N    		 O=C(N(CC(=O)OC)C(C)C)c1ccsc1; COC(=O)CN(
    C(C)C)C(=O)c1cscc1; CC(C)N(CC(=O)OC)C(=O
    )c1ccsc1    		 methyl N-(propan-2-yl)-N-(thiophene-3-carbonyl)glycinate
    41682
    WD9    		 1 C23 H28 N8 O InChI=1S/C23H28N8O/c1-16(
    2)19-15-27-31-21(19)28-23
    (32-18-8-5-10-24-14-18)29
    -22(31)25-13-17-7-3-4-9-2
    0(17)30-12-6-11-26-30/h3-
    4,6-7,9,11-12,15-16,18,24
    H,5,8,10,13-14H2,1-2H3,(H
    ,25,28,29)/t18-/m0/s1;
    LSGRZENCFIIHNV-SFHVURJKSA-N    		 CC(C)c1cnn2c(NCc3ccccc3n4cccn4)nc(O[CH]5
    CCCNC5)nc12; CC(C)c1cnn2c(NCc3ccccc3n4cc
    cn4)nc(O[C@H]5CCCNC5)nc12; CC(C)c1cnn2c1
    nc(nc2NCc3ccccc3n4cccn4)O[C@H]5CCCNC5; C
    C(C)c1cnn2c1nc(nc2NCc3ccccc3n4cccn4)OC5C
    CCNC5    		 2-[(3S)-piperidin-3-yl]oxy-8-propan-2-yl-N-[(2-pyrazol-1-ylphenyl)methyl]pyrazolo[1,5-a][1,3,5]triazin-4-amine
    41683
    WDA    		 1 C19 H18 N6 O5 InChI=1S/C19H18N6O5/c1-23
    -14-13(17(28)24(2)19(23)3
    0)25(9-20-14)8-11-5-3-10(
    4-6-11)7-12-15(26)21-18(2
    9)22-16(12)27/h3-6,9,12H,
    7-8H2,1-2H3,(H2,21,22,26,
    27,29);
    LTIPFOPSFABABS-UHFFFAOYSA-N    		 CN1C(=O)N(C)c2ncn(Cc3ccc(CC4C(=O)NC(=O)N
    C4=O)cc3)c2C1=O; C(n2cnc1N(C(=O)N(C(c12)
    =O)C)C)c3ccc(cc3)CC4C(NC(=O)NC4=O)=O; CN
    1c2c(n(cn2)Cc3ccc(cc3)CC4C(=O)NC(=O)NC4=
    O)C(=O)N(C1=O)C    		 5-({4-[(1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydro-7H-purin-7-yl)methyl]phenyl}methyl)pyrimidine-2,4,6(1H,3H,5H)-trione
    41684
    WDB    		 1 C18 H13 Cl N2 O3 InChI=1S/C18H13ClN2O3/c19
    -13-3-1-2-12(8-13)10-16-2
    0-15-9-11(5-7-17(22)23)4-
    6-14(15)18(24)21-16/h1-9H
    ,10H2,(H,22,23)(H,20,21,2
    4)/b7-5+;
    KEGRPGVWIWPWFS-FNORWQNLSA-N    		 c1cc(cc(c1)Cl)CC2=Nc3cc(ccc3C(=O)N2)C=CC
    (=O)O; OC(=O)C=Cc1ccc2C(=O)NC(=Nc2c1)Cc3
    cccc(Cl)c3; OC(=O)/C=C/c1ccc2C(=O)NC(=Nc
    2c1)Cc3cccc(Cl)c3; c1cc(cc(c1)Cl)CC2=Nc3
    cc(ccc3C(=O)N2)/C=C/C(=O)O    		 (~{E})-3-[2-[(3-chlorophenyl)methyl]-4-oxidanylidene-3~{H}-quinazolin-7-yl]prop-2-enoic acid
    41685
    WDC
    ZINC000037899149    		 2 C10 H15 Cl N2 O InChI=1S/C10H15ClN2O/c1-1
    3(4-5-14)7-8-6-9(12)2-3-1
    0(8)11/h2-3,6,14H,4-5,7,1
    2H2,1H3;
    IYAVXYPOCJIRMT-UHFFFAOYSA-N    		 CN(CCO)Cc1cc(N)ccc1Cl; CN(CCO)Cc1cc(ccc1
    Cl)N; Clc1ccc(N)cc1CN(C)CCO    		 2-{[(5-amino-2-chlorophenyl)methyl](methyl)amino}ethan-1-ol
    41686
    WDD
    ZINC000019815306    		 1 C13 H20 N6 O3 InChI=1S/C13H20N6O3/c1-17
    -10-9(11(20)18(2)13(17)21
    )15-12(16-10)14-3-4-19-5-
    7-22-8-6-19/h3-8H2,1-2H3,
    (H2,14,15,16);
    BAASUQZVWLHLKR-UHFFFAOYSA-N    		 CN1C(=O)N(C)c2nc(NCCN3CCOCC3)[nH]c2C1=O;
    CN1c2c([nH]c(n2)NCCN3CCOCC3)C(=O)N(C1=O
    )C; C(Nc1nc2c(n1)C(=O)N(C)C(N2C)=O)CN3CC
    OCC3    		 1,3-dimethyl-8-{[2-(morpholin-4-yl)ethyl]amino}-3,7-dihydro-1H-purine-2,6-dione
    41687
    WDE    		 1 C18 H16 N2 O3 S InChI=1S/C18H16N2O3S/c21-
    15(22)10-11-24-18(19-12-6
    -2-1-3-7-12)16-13-8-4-5-9
    -14(13)20-17(16)23/h1-9,1
    9H,10-11H2,(H,20,23)(H,21
    ,22)/b18-16+;
    VLBFEZPJDMZRDQ-FBMGVBCBSA-N    		 c1ccc(cc1)N/C(=C\2/c3ccccc3NC2=O)/SCCC(=
    O)O; OC(=O)CCSC(\Nc1ccccc1)=C/2C(=O)Nc3c
    cccc/23; c1ccc(cc1)NC(=C2c3ccccc3NC2=O)S
    CCC(=O)O; OC(=O)CCSC(Nc1ccccc1)=C2C(=O)N
    c3ccccc23; O=C(O)CCSC(\Nc1ccccc1)=C1/c2c
    cccc2NC1=O    		 3-{[(E)-anilino(2-oxo-1,2-dihydro-3H-indol-3-ylidene)methyl]sulfanyl}propanoic acid
    41688
    WDF    		 1 C35 H39 Cl3 F N5 O3 InChI=1S/C35H39Cl3FN5O3/c
    1-44(2)16-6-5-15-41-33(45
    )21-29(17-23-9-13-28(39)1
    4-10-23)42-35(47)32(19-25
    -11-12-27(36)20-30(25)37)
    43-34(46)31(38)18-24-7-3-
    4-8-26(24)22-40/h3-4,7-14
    ,20,29,31-32H,5-6,15-19,2
    1H2,1-2H3,(H,41,45)(H,42,
    47)(H,43,46)/t29-,31+,32+
    /m0/s1;
    MNUPUCOFSLSMLT-JIZBBPSKSA-N    		 CN(C)CCCCNC(=O)C[CH](Cc1ccc(F)cc1)NC(=O)
    [CH](Cc2ccc(Cl)cc2Cl)NC(=O)[CH](Cl)Cc3cc
    ccc3C#N; Clc1cc(Cl)ccc1CC(NC(=O)C(Cl)Cc1
    ccccc1C#N)C(=O)NC(Cc1ccc(F)cc1)CC(=O)NCC
    CCN(C)C; CN(C)CCCCNC(=O)CC(Cc1ccc(cc1)F)
    NC(=O)C(Cc2ccc(cc2Cl)Cl)NC(=O)C(Cc3ccccc
    3C#N)Cl; CN(C)CCCCNC(=O)C[C@H](Cc1ccc(cc
    1)F)NC(=O)[C@@H](Cc2ccc(cc2Cl)Cl)NC(=O)[
    C@@H](Cc3ccccc3C#N)Cl; CN(C)CCCCNC(=O)C[
    C@H](Cc1ccc(F)cc1)NC(=O)[C@@H](Cc2ccc(Cl
    )cc2Cl)NC(=O)[C@H](Cl)Cc3ccccc3C#N    		 2,4-dichloro-Nalpha-[(2R)-2-chloro-3-(2-cyanophenyl)propanoyl]-N-[(2S)-4-{[4-(dimethylamino)butyl]amino}-1-(4-fluorophenyl)-4-oxobutan-2-yl]-D-phenylalaninamide
    41689
    WDG    		 1 C15 H21 N5 O4 S InChI=1S/C15H21N5O4S/c1-1
    8-11-10(12(21)19(2)15(18)
    24)16-14(17-11)25-8-7-20-
    5-3-9(4-6-20)13(22)23/h9H
    ,3-8H2,1-2H3,(H,16,17)(H,
    22,23);
    SRBZGKUKUDZIDS-UHFFFAOYSA-N    		 C(CN1CCC(C(O)=O)CC1)Sc3nc2c(C(N(C)C(N2C)
    =O)=O)n3; CN1C(=O)N(C)c2nc([nH]c2C1=O)SC
    CN3CCC(CC3)C(O)=O; CN1c2c([nH]c(n2)SCCN3
    CCC(CC3)C(=O)O)C(=O)N(C1=O)C    		 1-{2-[(1,3-dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl)sulfanyl]ethyl}piperidine-4-carboxylic acid
    41690
    WDH
    ZINC000084482835    		 1 C11 H18 N4 O InChI=1S/C11H18N4O/c1-4-1
    2-11(16)8-15(5-2)10-6-7-1
    3-9(3)14-10/h6-7H,4-5,8H2
    ,1-3H3,(H,12,16);
    WLGVAJHCCALAOC-UHFFFAOYSA-N    		 Cc1nc(ccn1)N(CC(=O)NCC)CC; CCNC(=O)CN(CC
    )c1ccnc(n1)C; CCNC(=O)CN(CC)c1ccnc(C)n1    		 N,N~2~-diethyl-N~2~-(2-methylpyrimidin-4-yl)glycinamide
    41691
    WDI
    ZINC000002577504    		 1 C13 H11 F3 O2 InChI=1S/C13H11F3O2/c14-1
    3(15,16)10-3-1-8(2-4-10)9
    -5-11(17)7-12(18)6-9/h1-4
    ,7,9,17H,5-6H2/t9-/m0/s1;
    GBQFDYLJNZTZOS-VIFPVBQESA-N    		 FC(F)(F)c1ccc(cc1)C1CC(O)=CC(=O)C1; c1cc
    (ccc1C2CC(=CC(=O)C2)O)C(F)(F)F; c1cc(ccc
    1[C@H]2CC(=CC(=O)C2)O)C(F)(F)F; OC1=CC(=
    O)C[C@H](C1)c2ccc(cc2)C(F)(F)F; OC1=CC(=
    O)C[CH](C1)c2ccc(cc2)C(F)(F)F    		 (1S)-5-hydroxy-4'-(trifluoromethyl)-1,6-dihydro[1,1'-biphenyl]-3(2H)-one
    41692
    WDJ    		 1 C13 H19 N5 O4 S2 InChI=1S/C13H19N5O4S2/c1-
    16-10-9(11(19)17(2)13(16)
    20)14-12(15-10)23-6-3-18-
    4-7-24(21,22)8-5-18/h3-8H
    2,1-2H3,(H,14,15);
    YPZHYYKYMSTZFD-UHFFFAOYSA-N    		 CN1C(=O)N(C)c2nc([nH]c2C1=O)SCCN3CC[S](=
    O)(=O)CC3; C3(N(C(c2nc(SCCN1CCS(CC1)(=O)
    =O)nc2N3C)=O)C)=O; CN1c2c([nH]c(n2)SCCN3
    CCS(=O)(=O)CC3)C(=O)N(C1=O)C    		 8-{[2-(1,1-dioxo-1lambda~6~,4-thiazinan-4-yl)ethyl]sulfanyl}-1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dione
    41693
    WDK    		 1 C34 H39 Cl2 F N6 O3 InChI=1S/C34H39Cl2FN6O3/c
    1-43(2)15-5-14-40-32(44)2
    0-28(16-22-8-12-27(37)13-
    9-22)41-34(46)31(18-24-10
    -11-26(35)19-29(24)36)42-
    33(45)30(39)17-23-6-3-4-7
    -25(23)21-38/h3-4,6-13,19
    ,28,30-31H,5,14-18,20,39H
    2,1-2H3,(H,40,44)(H,41,46
    )(H,42,45)/t28-,30+,31+/m
    0/s1;
    TYVGHVUYGAWXBC-FAOMPSFFSA-N    		 CN(C)CCCNC(=O)CC(Cc1ccc(cc1)F)NC(=O)C(Cc
    2ccc(cc2Cl)Cl)NC(=O)C(Cc3ccccc3C#N)N; CN
    (C)CCCNC(=O)C[C@H](Cc1ccc(F)cc1)NC(=O)[C
    @@H](Cc2ccc(Cl)cc2Cl)NC(=O)[C@H](N)Cc3cc
    ccc3C#N; CN(C)CCCNC(=O)C[CH](Cc1ccc(F)cc
    1)NC(=O)[CH](Cc2ccc(Cl)cc2Cl)NC(=O)[CH](
    N)Cc3ccccc3C#N; Clc1cc(Cl)ccc1CC(NC(=O)C
    (N)Cc1ccccc1C#N)C(=O)NC(Cc1ccc(F)cc1)CC(
    =O)NCCCN(C)C; CN(C)CCCNC(=O)C[C@H](Cc1cc
    c(cc1)F)NC(=O)[C@@H](Cc2ccc(cc2Cl)Cl)NC(
    =O)[C@@H](Cc3ccccc3C#N)N    		 2-cyano-D-phenylalanyl-2,4-dichloro-N-[(2S)-4-{[3-(dimethylamino)propyl]amino}-1-(4-fluorophenyl)-4-oxobutan-2-yl]-D-phenylalaninamide
    41694
    WDL
    CHEMBL243087
    ZINC000018044615    		 6 C3 H3 N3 O3 InChI=1S/C3H3N3O3/c7-1-4-
    2(8)6-3(9)5-1/h(H3,4,5,6,
    7,8,9);
    ZFSLODLOARCGLH-UHFFFAOYSA-N    		 c1(nc(nc(n1)O)O)O; Oc1nc(O)nc(O)n1 1,3,5-triazine-2,4,6-triol;
    Cyanuric Acid
    41695
    WDM    		 1 C13 H17 N5 O3 S2 InChI=1S/C13H17N5O3S2/c1-
    16-10-9(11(22)17(2)13(16)
    20)14-12(15-10)23-7-8(19)
    18-3-5-21-6-4-18/h3-7H2,1
    -2H3,(H,14,15);
    KRPVEFPMIUNCJW-UHFFFAOYSA-N    		 CN1c2c([nH]c(n2)SCC(=O)N3CCOCC3)C(=S)N(C
    1=O)C; CN1C(=O)N(C)c2nc([nH]c2C1=S)SCC(=
    O)N3CCOCC3; C(CSc2nc1N(C(=O)N(C)C(c1n2)=
    S)C)(N3CCOCC3)=O    		 1,3-dimethyl-8-{[2-(morpholin-4-yl)-2-oxoethyl]sulfanyl}-6-sulfanylidene-1,3,6,7-tetrahydro-2H-purin-2-one
    41696
    WDN
    ZINC000035163294    		 1 C9 H11 N O3 S InChI=1S/C9H11NO3S/c1-10(
    5-8(11)13-2)9(12)7-3-4-14
    -6-7/h3-4,6H,5H2,1-2H3;
    DGJIUWOYENJXFN-UHFFFAOYSA-N    		 COC(=O)CN(C)C(=O)c1cscc1; CN(CC(=O)OC)C(
    =O)c1ccsc1    		 methyl N-methyl-N-(thiophene-3-carbonyl)glycinate
    41697
    WDO    		 1 C12 H10 Cl O3 S InChI=1S/C12H10ClO3S/c13-
    9-1-3-10(4-2-9)16-11-5-7-
    12(8-6-11)17(14)15/h1-8,1
    4-15H/q+1;
    MQBYOBGLLNZOMZ-UHFFFAOYSA-N    		 Clc1ccc(Oc2ccc(cc2)[S+](O)O)cc1; c1cc(cc
    c1Oc2ccc(cc2)Cl)[S+](O)O; O[S+](O)c1ccc(
    Oc2ccc(Cl)cc2)cc1    		 1-[bis(oxidanyl)-$l^{3}-sulfanyl]-4-(4-chloranylphenoxy)benzene
    41698
    WDP    		 1 C61 H102 N4 O20 S InChI=1S/C61H102N4O20S/c1
    -32(2)25-45(66)81-51-39(9
    )50(34(4)30-77-58-54(75-1
    8)53(74-17)47(67)42(12)80
    -58)83-56(70)41(11)52(82-
    46-26-35(5)65(16)29-37(7)
    78-46)38(8)49(84-57-48(68
    )44(64-76-19)27-36(6)79-5
    7)33(3)28-61(15,55(69)40(
    51)10)85-59(71)63-60(13,1
    4)31-62-86(72,73)43-23-21
    -20-22-24-43/h20-24,32-42
    ,46-54,57-58,62,67-68H,25
    -31H2,1-19H3,(H,63,71)/b6
    4-44+/t33-,34-,35+,36+,37
    -,38+,39-,40+,41+,42+,46-
    ,47+,48+,49-,50+,51+,52-,
    53+,54+,57-,58+,61-/m0/s1;
    IXJRUHKGLMWLLP-XMRFQGNKSA-N    		 CON=C1C[CH](C)O[CH](O[CH]2[CH](C)C[C](C)
    (OC(=O)NC(C)(C)CN[S](=O)(=O)c3ccccc3)C(=
    O)[CH](C)[CH](OC(=O)CC(C)C)[CH](C)[CH](O
    C(=O)[CH](C)[CH](O[CH]4C[CH](C)N(C)C[CH]
    (C)O4)[CH]2C)[CH](C)CO[CH]5O[CH](C)[CH](
    O)[CH](OC)[CH]5OC)[CH]1O; CO\N=C1/C[C@@H
    ](C)O[C@@H](O[C@H]2[C@@H](C)C[C@](C)(OC(
    =O)NC(C)(C)CN[S](=O)(=O)c3ccccc3)C(=O)[C
    @H](C)[C@H](OC(=O)CC(C)C)[C@@H](C)[C@H](
    OC(=O)[C@H](C)[C@@H](O[C@H]4C[C@@H](C)N(
    C)C[C@H](C)O4)[C@@H]2C)[C@@H](C)CO[C@@H]
    5O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]5OC)[C
    @@H]1O; CC1CC(OC(CN1C)C)OC2C(C(C(CC(C(=O
    )C(C(C(C(OC(=O)C2C)C(C)COC3C(C(C(C(O3)C)
    O)OC)OC)C)OC(=O)CC(C)C)C)(C)OC(=O)NC(C)(
    C)CNS(=O)(=O)c4ccccc4)C)OC5C(C(=NOC)CC(O
    5)C)O)C; C[C@@H]1C[C@@H](O[C@H](CN1C)C)O
    [C@H]2[C@@H]([C@H]([C@H](C[C@](C(=O)[C@@
    H]([C@@H]([C@H]([C@H](OC(=O)[C@@H]2C)[C@
    @H](C)CO[C@H]3[C@@H]([C@@H]([C@@H]([C@H]
    (O3)C)O)OC)OC)C)OC(=O)CC(C)C)C)(C)OC(=O)
    NC(C)(C)CNS(=O)(=O)c4ccccc4)C)O[C@H]5[C@
    @H](C(=NOC)C[C@H](O5)C)O)C; CC3C(OC1C(C(
    /CC(C)O1)=N/OC)O)C(C(C(C(=O)OC(C(C(C(C(C
    (C)(OC(=O)NC(C)(CNS(c2ccccc2)(=O)=O)C)C3
    )=O)C)OC(=O)CC(C)C)C)C(C)COC4C(C(C(C(C)O
    4)O)OC)OC)C)OC5OC(CN(C(C5)C)C)C)C    		 Sequanamycin 9
    41699
    WDQ    		 1 C37 H37 Cl2 F N6 O3 InChI=1S/C37H37Cl2FN6O3/c
    38-29-12-11-27(32(39)20-2
    9)19-34(46-36(48)33(42)18
    -26-7-1-2-8-28(26)22-41)3
    7(49)45-31(17-24-9-13-30(
    40)14-10-24)21-35(47)44-1
    6-4-6-25-5-3-15-43-23-25/
    h1-3,5,7-15,20,23,31,33-3
    4H,4,6,16-19,21,42H2,(H,4
    4,47)(H,45,49)(H,46,48)/t
    31-,33+,34+/m0/s1;
    NFTGBANRPYFIJR-HEAIWMBWSA-N    		 N[CH](Cc1ccccc1C#N)C(=O)N[CH](Cc2ccc(Cl)
    cc2Cl)C(=O)N[CH](CC(=O)NCCCc3cccnc3)Cc4c
    cc(F)cc4; c1ccc(c(c1)C[C@H](C(=O)N[C@H](
    Cc2ccc(cc2Cl)Cl)C(=O)N[C@@H](Cc3ccc(cc3)
    F)CC(=O)NCCCc4cccnc4)N)C#N; N[C@H](Cc1cc
    ccc1C#N)C(=O)N[C@H](Cc2ccc(Cl)cc2Cl)C(=O
    )N[C@H](CC(=O)NCCCc3cccnc3)Cc4ccc(F)cc4;
    N#Cc1ccccc1CC(N)C(=O)NC(Cc1ccc(Cl)cc1Cl
    )C(=O)NC(Cc1ccc(F)cc1)CC(=O)NCCCc1cccnc1
    ; c1ccc(c(c1)CC(C(=O)NC(Cc2ccc(cc2Cl)Cl)
    C(=O)NC(Cc3ccc(cc3)F)CC(=O)NCCCc4cccnc4)
    N)C#N    		 2-cyano-D-phenylalanyl-2,4-dichloro-N-[(2S)-1-(4-fluorophenyl)-4-oxo-4-{[3-(pyridin-3-yl)propyl]amino}butan-2-yl]-D-phenylalaninamide
    41700
    WDR
    ZINC000098209576    		 1 C16 H19 N3 O4 InChI=1S/C16H19N3O4/c1-9-
    14(10(2)23-18-9)11-4-5-13
    -12(8-11)15(22-7-6-20)19(
    3)16(21)17-13/h4-5,8,15,2
    0H,6-7H2,1-3H3,(H,17,21)/
    t15-/m0/s1;
    PRJSSNHOEZPGMA-HNNXBMFYSA-N    		 Cc1c(c(on1)C)c2ccc3c(c2)[C@@H](N(C(=O)N3
    )C)OCCO; Cc1c(c(on1)C)c2ccc3c(c2)C(N(C(=
    O)N3)C)OCCO; O=C3Nc2c(cc(c1c(onc1C)C)cc2
    )C(OCCO)N3C; CN1[CH](OCCO)c2cc(ccc2NC1=O
    )c3c(C)onc3C; CN1[C@@H](OCCO)c2cc(ccc2NC
    1=O)c3c(C)onc3C    		 (4S)-6-(3,5-dimethyl-1,2-oxazol-4-yl)-4-(2-hydroxyethoxy)-3-methyl-3,4-dihydroquinazolin-2(1H)-one
    41701
    WDS
    ZINC000010274365    		 1 C24 H28 N4 O2 S InChI=1S/C24H28N4O2S/c1-2
    -3-6-15-28-23(30)20-11-10
    -18(22(29)27-13-7-8-14-27
    )16-21(20)26-24(28)31-17-
    19-9-4-5-12-25-19/h4-5,9-
    12,16H,2-3,6-8,13-15,17H2
    ,1H3;
    DSTQURGOCGYFAN-UHFFFAOYSA-N    		 CCCCCN1C(=O)c2ccc(cc2N=C1SCc3ccccn3)C(=O
    )N4CCCC4; O=C(c2cc3N=C(SCc1ncccc1)N(C(=O
    )c3cc2)CCCCC)N4CCCC4    		 3-pentyl-2-[(pyridin-2-ylmethyl)sulfanyl]-7-(pyrrolidin-1-ylcarbonyl)quinazolin-4(3H)-one
    41702
    WDT
    ZINC000000091871    		 1 C12 H9 N O5 S InChI=1S/C12H9NO5S/c14-12
    -8-10(6-7-11(12)13(15)16)
    19(17,18)9-4-2-1-3-5-9/h1
    -8,14H;
    MPJBDZGASMKZSN-UHFFFAOYSA-N    		 Oc1cc(ccc1[N+]([O-])=O)[S](=O)(=O)c2cccc
    c2; c1ccc(cc1)S(=O)(=O)c2ccc(c(c2)O)[N+]
    (=O)[O-]; O=S(=O)(c1ccccc1)c2cc(O)c([N+]
    ([O-])=O)cc2    		 2-nitro-5-(phenylsulfonyl)phenol
    41703
    WDU
    CHEMBL1342833
    ZINC000004631372    		 1 C11 H8 Cl2 N4 O3 InChI=1S/C11H8Cl2N4O3/c12
    -7-3-1-6(2-4-7)5-14-11(18
    )9-8(13)10(16-15-9)17(19)
    20/h1-4H,5H2,(H,14,18)(H,
    15,16);
    APWLSOMMVQHYQM-UHFFFAOYSA-N    		 c1cc(ccc1CNC(=O)c2c(c([nH]n2)[N+](=O)[O-
    ])Cl)Cl; Clc2c([N+]([O-])=O)nnc2C(=O)NCc
    1ccc(Cl)cc1; [O-][N+](=O)c1[nH]nc(C(=O)N
    Cc2ccc(Cl)cc2)c1Cl    		 4-chloro-N-(4-chlorobenzyl)-5-nitro-1H-pyrazole-3-carboxamide
    41704
    WDV
    ZINC000004980560    		 2 C18 H18 F3 N3 O3 InChI=1S/C18H18F3N3O3/c19
    -18(20,21)14-2-1-3-15(11-
    14)23-8-6-22(7-9-23)12-13
    -10-16(24(26)27)4-5-17(13
    )25/h1-5,10-11,25H,6-9,12
    H2;
    NZPUDXBEGUWKPV-UHFFFAOYSA-N    		 FC(F)(F)c3cc(N2CCN(Cc1c(O)ccc([N+]([O-])
    =O)c1)CC2)ccc3; Oc1ccc(cc1CN2CCN(CC2)c3c
    ccc(c3)C(F)(F)F)[N+]([O-])=O; c1cc(cc(c1
    )N2CCN(CC2)Cc3cc(ccc3O)[N+](=O)[O-])C(F)
    (F)F    		 4-nitro-2-({4-[3-(trifluoromethyl)phenyl]piperazin-1-yl}methyl)phenol
    41705
    WDW
    CHEMBL2413862
    ZINC000096282478    		 2 C15 H16 N2 O InChI=1S/C15H16N2O/c1-11-
    5-6-13-12(9-11)10-14(16-1
    3)15(18)17-7-3-2-4-8-17/h
    2-3,5-6,9-10,16H,4,7-8H2,
    1H3;
    QRPYFEVBXZYSAL-UHFFFAOYSA-N    		 Cc1ccc2[nH]c(cc2c1)C(=O)N3CCC=CC3; O=C(c
    2cc1cc(ccc1n2)C)N3CC=CCC3; Cc1ccc2c(c1)c
    c([nH]2)C(=O)N3CCC=CC3    		 3,6-dihydropyridin-1(2H)-yl(5-methyl-1H-indol-2-yl)methanone
    41706
    WDX
    CHEMBL2413863    		 2 C17 H22 N2 O2 InChI=1S/C17H22N2O2/c1-12
    -2-3-15-14(10-12)11-16(18
    -15)17(21)19-7-4-13(5-8-1
    9)6-9-20/h2-3,10-11,13,18
    ,20H,4-9H2,1H3;
    HBSLSZOJAXYBQI-UHFFFAOYSA-N    		 O=C(c2cc1cc(ccc1n2)C)N3CCC(CCO)CC3; Cc1c
    cc2[nH]c(cc2c1)C(=O)N3CCC(CCO)CC3; Cc1cc
    c2c(c1)cc([nH]2)C(=O)N3CCC(CC3)CCO    		 [4-(2-hydroxyethyl)piperidin-1-yl](5-methyl-1H-indol-2-yl)methanone
    41707
    WDY
    ZINC000024891174    		 1 C17 H13 N5 O InChI=1S/C17H13N5O/c23-17
    (14-6-2-4-12-10-19-22-16(
    12)14)20-13-5-1-3-11(9-13
    )15-7-8-18-21-15/h1-10H,(
    H,18,21)(H,19,22)(H,20,23
    );
    HELOGTPQLUDSEC-UHFFFAOYSA-N    		 O=C(Nc1cccc(c1)c2cc[nH]n2)c3cccc4cn[nH]c
    34; n4ccc(c3cccc(NC(c1c2nncc2ccc1)=O)c3)
    n4; c1cc(cc(c1)NC(=O)c2cccc3c2[nH]nc3)c4
    cc[nH]n4    		 N-[3-(1H-pyrazol-3-yl)phenyl]-1H-indazole-7-carboxamide
    41708
    WDZ
    ZINC000078403839    		 1 C9 H14 N4 O2 InChI=1S/C9H14N4O2/c1-15-
    8(14)6-13-9(10-11-12-13)7
    -4-2-3-5-7/h7H,2-6H2,1H3;
    WCYQRJAOQBHETC-UHFFFAOYSA-N    		 COC(=O)Cn1nnnc1C2CCCC2; COC(=O)Cn1c(nnn1
    )C2CCCC2; COC(=O)Cn1nnnc1C1CCCC1    		 methyl (5-cyclopentyl-1H-tetrazol-1-yl)acetate
    41709
    WE0    		 2 C28 H35 N3 O7 InChI=1S/C28H35N3O7/c1-16
    (2)23(30-25(35)19-8-7-17-
    5-3-4-6-18(17)13-19)27(37
    )31-21-9-11-28(38,12-10-2
    1)24(31)26(36)29-20(15-32
    )14-22(33)34/h3-8,13,16,2
    0-21,23-24,32,38H,9-12,14
    -15H2,1-2H3,(H,29,36)(H,3
    0,35)(H,33,34)/t20-,21-,2
    3-,24+,28-/m0/s1;
    UFOBHSQYOCPSRI-ACWQFCSSSA-N    		 CC(C)C(C(=O)N1C2CCC(C1C(=O)NC(CC(=O)O)CO
    )(CC2)O)NC(=O)c3ccc4ccccc4c3; CC(C)[C@H]
    (NC(=O)c1ccc2ccccc2c1)C(=O)N3C4CCC(O)(CC
    4)[C@H]3C(=O)N[C@H](CO)CC(O)=O; CC(C)[C@
    @H](C(=O)N1[C@@H](C2(CCC1CC2)O)C(=O)N[C@
    @H](CC(=O)O)CO)NC(=O)c3ccc4ccccc4c3; CC(
    C)[CH](NC(=O)c1ccc2ccccc2c1)C(=O)N3C4CCC
    (O)(CC4)[CH]3C(=O)N[CH](CO)CC(O)=O    		 (3~{S})-3-[[(3~{S})-2-[(2~{S})-3-methyl-2-(naphthalen-2-ylcarbonylamino)butanoyl]-4-oxidanyl-2-azabicyclo[2.2.2]octan-3-yl]carbonylamino]-4-oxidanyl-butanoic acid
    41710
    WE1
    ZINC000058438409    		 1 C20 H27 N5 O3 S InChI=1S/C20H27N5O3S/c1-3
    -20(2,25-9-11-28-12-10-25
    )14-22-18(27)23-16-6-4-15
    (5-7-16)17(26)24-19-21-8-
    13-29-19/h4-8,13H,3,9-12,
    14H2,1-2H3,(H,21,24,26)(H
    2,22,23,27)/t20-/m1/s1;
    DBKPEQXYKJIJBQ-HXUWFJFHSA-N    		 CC[C@](C)(CNC(=O)Nc1ccc(cc1)C(=O)Nc2sccn
    2)N3CCOCC3; CC[C@](C)(CNC(=O)Nc1ccc(cc1)
    C(=O)Nc2nccs2)N3CCOCC3; CC[C](C)(CNC(=O)
    Nc1ccc(cc1)C(=O)Nc2sccn2)N3CCOCC3; n3c(N
    C(c2ccc(NC(NCC(C)(CC)N1CCOCC1)=O)cc2)=O)
    scc3; CCC(C)(CNC(=O)Nc1ccc(cc1)C(=O)Nc2n
    ccs2)N3CCOCC3    		 4-({[(2R)-2-methyl-2-(morpholin-4-yl)butyl]carbamoyl}amino)-N-(1,3-thiazol-2-yl)benzamide
    41711
    WE2    		 1 C14 H14 F5 N O4 InChI=1S/C14H14F5NO4/c1-5
    (2)4-6-7(13(23)24-3)9(11(
    15)16)20-10(14(17,18)19)8
    (6)12(21)22/h5,11H,4H2,1-
    3H3,(H,21,22);
    HWCYWFXTWKPSIT-UHFFFAOYSA-N    		 FC(F)(F)c1nc(c(c(CC(C)C)c1C(=O)O)C(=O)OC
    )C(F)F; CC(C)Cc1c(c(nc(c1C(=O)O)C(F)(F)F
    )C(F)F)C(=O)OC; COC(=O)c1c(CC(C)C)c(C(O)
    =O)c(nc1C(F)F)C(F)(F)F    		 6-(difluoromethyl)-5-(methoxycarbonyl)-4-(2-methylpropyl)-2-(trifluoromethyl)pyridine-3-carboxylic acid
    41712
    WE3    		 2 C17 H14 N2 O7 InChI=1S/C17H14N2O7/c20-1
    2-3-1-2-11(15(12)21)16(22
    )18-14-13(26-17(14)23)8-9
    -4-6-10(7-5-9)19(24)25/h1
    -7,13-14,20-21H,8H2,(H,18
    ,22)/t13-,14+/m1/s1;
    AINNQKIVZOTQBB-KGLIPLIRSA-N    		 Oc1cccc(c1O)C(=O)N[C@H]2[C@@H](Cc3ccc(cc
    3)[N+]([O-])=O)OC2=O; c1cc(c(c(c1)O)O)C(
    =O)NC2C(OC2=O)Cc3ccc(cc3)[N+](=O)[O-]; O
    c1cccc(c1O)C(=O)N[CH]2[CH](Cc3ccc(cc3)[N
    +]([O-])=O)OC2=O; c1cc(c(c(c1)O)O)C(=O)N
    [C@H]2[C@H](OC2=O)Cc3ccc(cc3)[N+](=O)[O-
    ]    		 ~{N}-[(2~{R},3~{S})-2-[(4-nitrophenyl)methyl]-4-oxidanylidene-oxetan-3-yl]-2,3-bis(oxidanyl)benzamide;
    Obafluorin
    41713
    WE4
    ZINC000004428460    		 1 C8 H2 Br4 O4 InChI=1S/C8H2Br4O4/c9-3-1
    (7(13)14)4(10)6(12)2(5(3)
    11)8(15)16/h(H,13,14)(H,1
    5,16);
    PNXPXUDJXYVOFM-UHFFFAOYSA-N    		 OC(=O)c1c(Br)c(Br)c(C(O)=O)c(Br)c1Br; c1
    (c(c(c(c(c1Br)Br)C(=O)O)Br)Br)C(=O)O; C(
    O)(c1c(c(c(C(O)=O)c(Br)c1Br)Br)Br)=O    		 2,3,5,6-tetrabromobenzene-1,4-dicarboxylic acid
    41714
    WE5
    ZINC000000050103    		 1 C12 H13 N O3 InChI=1S/C12H13NO3/c1-16-
    12(15)9-7-11(14)13(8-9)10
    -5-3-2-4-6-10/h2-6,9H,7-8
    H2,1H3/t9-/m1/s1;
    OIAHHVOKOCPNJP-SECBINFHSA-N    		 COC(=O)C1CC(=O)N(C1)c2ccccc2; COC(=O)[CH
    ]1CN(C(=O)C1)c2ccccc2; COC(=O)[C@H]1CN(C
    (=O)C1)c2ccccc2; O=C(OC)C1CC(=O)N(C1)c1c
    cccc1; COC(=O)[C@@H]1CC(=O)N(C1)c2ccccc2    		 methyl (3R)-5-oxo-1-phenylpyrrolidine-3-carboxylate
    41715
    WE6    		 1 C19 H22 N4 O4 S InChI=1S/C19H22N4O4S/c24-
    18(25)12-5-3-9-23(12)19(2
    6)21-17-14(11-4-1-2-6-13(
    11)28-17)16-20-15(22-27-1
    6)10-7-8-10/h10,12H,1-9H2
    ,(H,21,26)(H,24,25)/t12-/
    m1/s1;
    CZBPNLYBAANTHD-GFCCVEGCSA-N    		 OC(=O)[CH]1CCCN1C(=O)Nc2sc3CCCCc3c2c4onc
    (n4)C5CC5; O=C(O)C1CCCN1C(=O)Nc1sc2CCCCc
    2c1c1nc(no1)C1CC1; C1CCc2c(c(c(s2)NC(=O)
    N3CCC[C@@H]3C(=O)O)c4nc(no4)C5CC5)C1; C1
    CCc2c(c(c(s2)NC(=O)N3CCCC3C(=O)O)c4nc(no
    4)C5CC5)C1; OC(=O)[C@@H]1CCCN1C(=O)Nc2sc
    3CCCCc3c2c4onc(n4)C5CC5    		 1-{[(3M)-3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl}-D-proline
    41716
    WE7
    CHEMBL4856707    		 2 C19 H15 Cl2 N5 InChI=1S/C19H15Cl2N5/c1-1
    1-5-2-3-6-12(11)18-24-16-
    17(22)23-10-26(19(16)25-1
    8)9-13-14(20)7-4-8-15(13)
    21/h2-8,10H,9,22H2,1H3;
    OAGNWWLJSOJIFV-UHFFFAOYSA-N    		 C1=4C(=C(N)N=CN1Cc2c(Cl)cccc2Cl)N=C(c3c(
    cccc3)C)N=4; Cc1ccccc1c2nc3n(Cc4c(Cl)ccc
    c4Cl)cnc(N)c3n2; Cc1ccccc1c2nc-3c(ncn(c3
    n2)Cc4c(cccc4Cl)Cl)N    		 3-[(2,6-dichlorophenyl)methyl]-8-(2-methylphenyl)-3H-purin-6-amine
    41717
    WE8    		 1 C37 H37 Cl2 F N6 O3 InChI=1S/C37H37Cl2FN6O3/c
    38-29-10-9-27(32(39)21-29
    )20-34(46-36(48)33(42)19-
    26-5-1-2-6-28(26)23-41)37
    (49)45-31(18-25-7-11-30(4
    0)12-8-25)22-35(47)44-15-
    3-4-24-13-16-43-17-14-24/
    h1-2,5-14,16-17,21,31,33-
    34H,3-4,15,18-20,22,42H2,
    (H,44,47)(H,45,49)(H,46,4
    8)/t31-,33+,34+/m0/s1;
    XXDMETPTPJEBLL-HEAIWMBWSA-N    		 N[C@H](Cc1ccccc1C#N)C(=O)N[C@H](Cc2ccc(C
    l)cc2Cl)C(=O)N[C@H](CC(=O)NCCCc3ccncc3)C
    c4ccc(F)cc4; c1ccc(c(c1)CC(C(=O)NC(Cc2cc
    c(cc2Cl)Cl)C(=O)NC(Cc3ccc(cc3)F)CC(=O)NC
    CCc4ccncc4)N)C#N; N[CH](Cc1ccccc1C#N)C(=
    O)N[CH](Cc2ccc(Cl)cc2Cl)C(=O)N[CH](CC(=O
    )NCCCc3ccncc3)Cc4ccc(F)cc4; c1ccc(c(c1)C
    [C@H](C(=O)N[C@H](Cc2ccc(cc2Cl)Cl)C(=O)N
    [C@@H](Cc3ccc(cc3)F)CC(=O)NCCCc4ccncc4)N
    )C#N; N#Cc1ccccc1CC(N)C(=O)NC(Cc1ccc(Cl)
    cc1Cl)C(=O)NC(Cc1ccc(F)cc1)CC(=O)NCCCc1c
    cncc1    		 2-cyano-D-phenylalanyl-2,4-dichloro-N-[(2S)-1-(4-fluorophenyl)-4-oxo-4-{[3-(pyridin-4-yl)propyl]amino}butan-2-yl]-D-phenylalaninamide
    41718
    WE9
    CHEMBL1688
    ZINC000022055066    		 1 C18 H19 Cl N4 O InChI=1S/C18H19ClN4O/c1-2
    3(24)10-8-22(9-11-23)18-1
    4-4-2-3-5-15(14)20-16-7-6
    -13(19)12-17(16)21-18/h2-
    7,12,20H,8-11H2,1H3;
    OGUCZBIQSYYWEF-UHFFFAOYSA-N    		 C[N+]1(CCN(CC1)C2=Nc3cc(ccc3Nc4c2cccc4)C
    l)[O-]; Clc1ccc2Nc3ccccc3C(=Nc2c1)N1CC[N
    +]([O-])(C)CC1; C[N+]1([O-])CCN(CC1)C2=N
    c3cc(Cl)ccc3Nc4ccccc24    		 8-chloro-11-(4-methyl-4-oxo-4lambda~5~-piperazin-1-yl)-5H-dibenzo[b,e][1,4]diazepine
    41719
    WEA    		 1 C14 H18 O3 InChI=1S/C14H18O3/c15-14(
    16)13-9-5-4-6-11(13)10-17
    -12-7-2-1-3-8-12/h1-3,7-8
    ,11,13H,4-6,9-10H2,(H,15,
    16)/t11-,13-/m0/s1;
    HHDLMNMQVNXMOO-AAEUAGOBSA-N    		 O=C(O)C1CCCCC1COc1ccccc1; c1ccc(cc1)OC[C
    @@H]2CCCC[C@@H]2C(=O)O; OC(=O)[CH]1CCCC[
    CH]1COc2ccccc2; c1ccc(cc1)OCC2CCCCC2C(=O
    )O; OC(=O)[C@H]1CCCC[C@H]1COc2ccccc2    		 (1S,2R)-2-(phenoxymethyl)cyclohexane-1-carboxylic acid
    41720
    WEB
    ZINC000004097154    		 1 C6 H12 O6 InChI=1S/C6H12O6/c7-2-6(1
    1)5(10)4(9)3(8)1-12-6/h3-
    5,7-11H,1-2H2/t3-,4-,5-,6
    +/m1/s1;
    LKDRXBCSQODPBY-KAZBKCHUSA-N    		 OC[C]1(O)OC[CH](O)[CH](O)[CH]1O; C1[C@H]
    ([C@H]([C@H]([C@@](O1)(CO)O)O)O)O; C1C(C
    (C(C(O1)(CO)O)O)O)O; OC[C@]1(O)OC[C@@H](
    O)[C@@H](O)[C@H]1O    		 alpha-D-psicopyranose;
    (2~{S},3~{R},4~{R},5~{R})-2-(hydroxymethyl)oxane-2,3,4,5-tetrol
    41721
    WEC
    CHEMBL73538
    ZINC000026377671    		 2 C18 H20 N4 InChI=1S/C18H20N4/c1-21-1
    0-12-22(13-11-21)18-14-6-
    2-3-7-15(14)19-16-8-4-5-9
    -17(16)20-18/h2-9,19H,10-
    13H2,1H3;
    VQHITFFJBFOMBG-UHFFFAOYSA-N    		 CN1CCN(CC1)C2=Nc3ccccc3Nc4c2cccc4; CN1CC
    N(CC1)C1=Nc2ccccc2Nc2ccccc12; CN1CCN(CC1
    )C2=Nc3ccccc3Nc4ccccc24    		 11-(4-methylpiperazin-1-yl)-5H-dibenzo[b,e][1,4]diazepine
    41722
    WED    		 1 C15 H19 Cl O3 InChI=1S/C15H19ClO3/c16-1
    3-7-2-1-5-11(13)9-12-6-3-
    4-8-15(12,19)10-14(17)18/
    h1-2,5,7,12,19H,3-4,6,8-1
    0H2,(H,17,18)/t12-,15+/m0
    /s1;
    BQANNUXVOQWLSX-SWLSCSKDSA-N    		 OC(=O)C[C@]1(O)CCCC[C@H]1Cc2ccccc2Cl; OC
    1(CC(=O)O)CCCCC1Cc1ccccc1Cl; c1ccc(c(c1)
    CC2CCCCC2(CC(=O)O)O)Cl; OC(=O)C[C]1(O)CC
    CC[CH]1Cc2ccccc2Cl; c1ccc(c(c1)C[C@@H]2C
    CCC[C@]2(CC(=O)O)O)Cl    		 {(1R,2S)-2-[(2-chlorophenyl)methyl]-1-hydroxycyclohexyl}acetic acid
    41723
    WEE    		 1 C15 H14 Cl F N6 O2 InChI=1S/C15H14ClFN6O2/c1
    6-10-5-13(17)15(19-6-10)2
    5-12-3-1-9(2-4-12)14-20-2
    2-23(21-14)7-11(18)8-24/h
    1-6,11,24H,7-8,18H2/t11-/
    m1/s1;
    VPYZGXYQYYTKOV-LLVKDONJSA-N    		 c1cc(ccc1c2nnn(n2)C[C@H](CO)N)Oc3c(cc(cn
    3)Cl)F; N[C@@H](CO)Cn1nnc(n1)c2ccc(Oc3nc
    c(Cl)cc3F)cc2; c1cc(ccc1c2nnn(n2)CC(CO)N
    )Oc3c(cc(cn3)Cl)F; N[CH](CO)Cn1nnc(n1)c2
    ccc(Oc3ncc(Cl)cc3F)cc2    		 (2R)-2-azanyl-3-[5-[4-(5-chloranyl-3-fluoranyl-pyridin-2-yl)oxyphenyl]-1,2,3,4-tetrazol-2-yl]propan-1-ol
    41724
    WEF
    ZINC000222803206    		 1 C21 H17 F3 N2 O4 S InChI=1S/C21H17F3N2O4S/c1
    -11-17(31-19(25-11)13-4-6
    -14(7-5-13)21(22,23)24)18
    (28)26-16(20(29)30)10-12-
    2-8-15(27)9-3-12/h2-9,16,
    27H,10H2,1H3,(H,26,28)(H,
    29,30)/t16-/m0/s1;
    VRYKCDADDIVMLC-INIZCTEOSA-N    		 O=C(O)C(NC(=O)c1sc(nc1C)c2ccc(cc2)C(F)(F
    )F)Cc3ccc(O)cc3; Cc1nc(sc1C(=O)N[C@@H](C
    c2ccc(O)cc2)C(O)=O)c3ccc(cc3)C(F)(F)F; C
    c1c(sc(n1)c2ccc(cc2)C(F)(F)F)C(=O)NC(Cc3
    ccc(cc3)O)C(=O)O; Cc1nc(sc1C(=O)N[CH](Cc
    2ccc(O)cc2)C(O)=O)c3ccc(cc3)C(F)(F)F; Cc
    1c(sc(n1)c2ccc(cc2)C(F)(F)F)C(=O)N[C@@H]
    (Cc3ccc(cc3)O)C(=O)O    		 N-({4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl}carbonyl)-L-tyrosine
    41725
    WEG    		 2 C16 H12 N4 InChI=1S/C16H12N4/c1-2-4-
    11(5-3-1)15-7-12-6-13(8-1
    7-16(12)20-15)14-9-18-19-
    10-14/h1-10H,(H,17,20)(H,
    18,19);
    NSAWQZXLJIAJFT-UHFFFAOYSA-N    		 [nH]1cc(cn1)c2cnc3[nH]c(cc3c2)c4ccccc4;
    c1ccc(cc1)c2cc3cc(cnc3[nH]2)c4c[nH]nc4;
    c1ccc(cc1)c2nc4c(c2)cc(c3cnnc3)cn4    		 2-phenyl-5-(1H-pyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine
    41726
    WEH    		 0 C6 H12 N2 O3 InChI=1S/C6H12N2O3/c7-4(6
    (10)11)2-1-3-5(8)9/h4H,1-
    3,7H2,(H2,8,9)(H,10,11)/t
    4-/m1/s1;
    YZJSUQQZGCHHNQ-SCSAIBSYSA-N    		 C(CC(C(=O)O)N)CC(=O)N; C(C[C@@H](C(=O)O)
    N)CC(=O)N; N[CH](CCCC(N)=O)C(O)=O; N[C@H
    ](CCCC(N)=O)C(O)=O    		 L-Homoglutamine;
    (2~{S})-2,6-bis(azanyl)-6-oxidanylidene-hexanoic acid
    41727
    WEI    		 1 C6 H6 N4 S InChI=1S/C6H6N4S/c7-4-3-1
    -2-11-5(3)10-6(8)9-4/h1-2
    H,(H4,7,8,9,10);
    WWNLEICCMKSWQV-UHFFFAOYSA-N    		 c1csc2c1c(nc(n2)N)N; Nc1nc(N)c2ccsc2n1;
    Nc1nc(N)nc2sccc12    		 thieno[2,3-d]pyrimidine-2,4-diamine
    41728
    WEJ
    CHEMBL5095229
    DB18041    		 2 C19 H17 N5 O InChI=1S/C19H17N5O/c1-11-
    12(2)23-24-17(11)19(25)21
    -15-8-14-9-16(22-18(14)20
    -10-15)13-6-4-3-5-7-13/h3
    -10H,1-2H3,(H,20,22)(H,21
    ,25)(H,23,24);
    NVSHVYGIYPBTEZ-UHFFFAOYSA-N    		 Cc4c(C)c(C(Nc3cnc2nc(c1ccccc1)cc2c3)=O)n
    n4; Cc1c([nH]nc1C(=O)Nc2cc3cc([nH]c3nc2)
    c4ccccc4)C; Cc1[nH]nc(C(=O)Nc2cnc3[nH]c(
    cc3c2)c4ccccc4)c1C    		 4,5-dimethyl-N-(2-phenyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-1H-pyrazole-3-carboxamide
    41729
    WEK    		 1 C34 H38 Cl2 F N5 O4 InChI=1S/C34H38Cl2FN5O4/c
    1-46-15-5-4-14-40-32(43)2
    0-28(16-22-8-12-27(37)13-
    9-22)41-34(45)31(18-24-10
    -11-26(35)19-29(24)36)42-
    33(44)30(39)17-23-6-2-3-7
    -25(23)21-38/h2-3,6-13,19
    ,28,30-31H,4-5,14-18,20,3
    9H2,1H3,(H,40,43)(H,41,45
    )(H,42,44)/t28-,30+,31+/m
    0/s1;
    PIOPFEISTFRNCW-FAOMPSFFSA-N    		 COCCCCNC(=O)C[C@H](Cc1ccc(cc1)F)NC(=O)[C
    @@H](Cc2ccc(cc2Cl)Cl)NC(=O)[C@@H](Cc3ccc
    cc3C#N)N; COCCCCNC(=O)C[CH](Cc1ccc(F)cc1
    )NC(=O)[CH](Cc2ccc(Cl)cc2Cl)NC(=O)[CH](N
    )Cc3ccccc3C#N; Clc1cc(Cl)ccc1CC(NC(=O)C(
    N)Cc1ccccc1C#N)C(=O)NC(Cc1ccc(F)cc1)CC(=
    O)NCCCCOC; COCCCCNC(=O)C[C@H](Cc1ccc(F)c
    c1)NC(=O)[C@@H](Cc2ccc(Cl)cc2Cl)NC(=O)[C
    @H](N)Cc3ccccc3C#N; COCCCCNC(=O)CC(Cc1cc
    c(cc1)F)NC(=O)C(Cc2ccc(cc2Cl)Cl)NC(=O)C(
    Cc3ccccc3C#N)N    		 2-cyano-D-phenylalanyl-2,4-dichloro-N-{(2S)-1-(4-fluorophenyl)-4-[(4-methoxybutyl)amino]-4-oxobutan-2-yl}-D-phenylalaninamide
    41730
    WEL    		 2 C25 H37 N5 O8 S2 InChI=1S/C25H37N5O8S2/c1-
    14(2)11-18(21(32)27-19(22
    (33)40(35,36)37)12-15-9-1
    0-26-20(15)31)30-24(34)38
    -13-25(3,4)39-23-28-16-7-
    5-6-8-17(16)29-23/h5-8,14
    -15,18-19,22,33H,9-13H2,1
    -4H3,(H,26,31)(H,27,32)(H
    ,28,29)(H,30,34)(H,35,36,
    37)/t15-,18-,19-,22-/m0/s
    1;
    NRGPZDKZNYWRRP-BCSOYYNPSA-N    		 CC(C)C[C@H](NC(=O)OCC(C)(C)Sc1[nH]c2cccc
    c2n1)C(=O)N[C@@H](C[C@@H]3CCNC3=O)[C@@H]
    (O)[S](O)(=O)=O; CC(C)CC(NC(=O)OCC(C)(C)
    Sc1nc2ccccc2[NH]1)C(=O)NC(CC1CCNC1=O)C(O
    )S(=O)(=O)O; CC(C)CC(C(=O)NC(CC1CCNC1=O)
    C(O)S(=O)(=O)O)NC(=O)OCC(C)(C)Sc2[nH]c3c
    cccc3n2; CC(C)C[C@@H](C(=O)N[C@@H](C[C@@
    H]1CCNC1=O)[C@@H](O)S(=O)(=O)O)NC(=O)OCC
    (C)(C)Sc2[nH]c3ccccc3n2; CC(C)C[CH](NC(=
    O)OCC(C)(C)Sc1[nH]c2ccccc2n1)C(=O)N[CH](
    C[CH]3CCNC3=O)[CH](O)[S](O)(=O)=O    		 (1S,2S)-2-{[N-({2-[(1H-benzimidazol-2-yl)sulfanyl]-2-methylpropoxy}carbonyl)-L-leucyl]amino}-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid
    41731
    WEM    		 1 C24 H20 F2 N4 O5 S InChI=1S/C24H20F2N4O5S/c1
    -29-10-17-16-4-12(11-36(3
    ,33)34)15(24(32)35-2)6-19
    (16)30(22-18(26)5-14(25)8
    -28-22)9-13-7-27-21(20(13
    )17)23(29)31/h4-8,10,27H,
    9,11H2,1-3H3;
    JWMPEBHROPXGMV-UHFFFAOYSA-N    		 COC(=O)c1cc2N(Cc3c[nH]c4C(=O)N(C)C=C(c2c
    c1C[S](C)(=O)=O)c34)c5ncc(F)cc5F; CN1C=C
    2c3cc(c(cc3N(Cc4c2c([nH]c4)C1=O)c5c(cc(c
    n5)F)F)C(=O)OC)CS(=O)(=O)C; C13=CN(C(=O)
    c2c1c(cn2)CN(c4c3cc(CS(C)(=O)=O)c(c4)C(=
    O)OC)c5c(F)cc(cn5)F)C    		 methyl 7-(3,5-difluoropyridin-2-yl)-2-methyl-10-[(methylsulfonyl)methyl]-3-oxo-3,4,6,7-tetrahydro-2H-2,4,7-triazadibenzo[cd,f]azulene-9-carboxylate
    41732
    WEN    		 1 C13 H19 N O3 InChI=1S/C13H19NO3/c1-9-1
    0(8-11(15)16)14-12(17-9)1
    3(2)6-4-3-5-7-13/h3-8H2,1
    -2H3,(H,15,16);
    UZKFWBFLCWZXBJ-UHFFFAOYSA-N    		 O=C(O)Cc1nc(oc1C)C1(C)CCCCC1; Cc1c(nc(o1
    )C2(CCCCC2)C)CC(=O)O; Cc1oc(nc1CC(O)=O)C
    2(C)CCCCC2    		 [5-methyl-2-(1-methylcyclohexyl)-1,3-oxazol-4-yl]acetic acid
    41733
    WEO    		 1 C34 H34 Cl2 F N5 O3 InChI=1S/C34H34Cl2FN5O3/c
    1-2-3-6-15-40-32(43)20-28
    (16-22-9-13-27(37)14-10-2
    2)41-34(45)31(18-24-11-12
    -26(35)19-29(24)36)42-33(
    44)30(39)17-23-7-4-5-8-25
    (23)21-38/h1,4-5,7-14,19,
    28,30-31H,3,6,15-18,20,39
    H2,(H,40,43)(H,41,45)(H,4
    2,44)/t28-,30+,31+/m0/s1;
    WHOSZDIVBMFDIH-FAOMPSFFSA-N    		 C#CCCCNC(=O)CC(Cc1ccc(cc1)F)NC(=O)C(Cc2c
    cc(cc2Cl)Cl)NC(=O)C(Cc3ccccc3C#N)N; Clc1
    cc(Cl)ccc1CC(NC(=O)C(N)Cc1ccccc1C#N)C(=O
    )NC(Cc1ccc(F)cc1)CC(=O)NCCCC#C; N[CH](Cc
    1ccccc1C#N)C(=O)N[CH](Cc2ccc(Cl)cc2Cl)C(
    =O)N[CH](CC(=O)NCCCC#C)Cc3ccc(F)cc3; N[C
    @H](Cc1ccccc1C#N)C(=O)N[C@H](Cc2ccc(Cl)c
    c2Cl)C(=O)N[C@H](CC(=O)NCCCC#C)Cc3ccc(F)
    cc3; C#CCCCNC(=O)C[C@H](Cc1ccc(cc1)F)NC(
    =O)[C@@H](Cc2ccc(cc2Cl)Cl)NC(=O)[C@@H](C
    c3ccccc3C#N)N    		 2-cyano-D-phenylalanyl-2,4-dichloro-N-{(2S)-1-(4-fluorophenyl)-4-oxo-4-[(pent-4-yn-1-yl)amino]butan-2-yl}-D-phenylalaninamide
    41734
    WEP    		 2 C56 H67 F2 N9 O8 S2 InChI=1S/C56H67F2N9O8S2/c
    1-33-49(76-32-63-33)35-18
    -16-34(17-19-35)25-62-53(
    71)45-23-39(68)29-67(45)5
    5(73)50(56(2,3)4)64-46(69
    )15-13-11-9-7-8-10-12-14-
    20-59-52(70)40-24-44-41(2
    1-36(40)31-77(6,74)75)42-
    30-65(5)54(72)48-47(42)37
    (26-60-48)28-66(44)51-43(
    58)22-38(57)27-61-51/h16-
    19,21-22,24,26-27,30,32,3
    9,45,50,60,68H,7-15,20,23
    ,25,28-29,31H2,1-6H3,(H,5
    9,70)(H,62,71)(H,64,69)/t
    39-,45+,50-/m1/s1;
    VTPSYVSGGUUAFN-GDNJTPAESA-N    		 Cc1c(scn1)c2ccc(cc2)CNC(=O)C3CC(CN3C(=O)
    C(C(C)(C)C)NC(=O)CCCCCCCCCCNC(=O)c4cc5c(
    cc4CS(=O)(=O)C)C6=CN(C(=O)c7c6c(c[nH]7)C
    N5c8c(cc(cn8)F)F)C)O; Cc1c(scn1)c2ccc(cc
    2)CNC(=O)[C@@H]3C[C@H](CN3C(=O)[C@H](C(C
    )(C)C)NC(=O)CCCCCCCCCCNC(=O)c4cc5c(cc4CS
    (=O)(=O)C)C6=CN(C(=O)c7c6c(c[nH]7)CN5c8c
    (cc(cn8)F)F)C)O; CN1C=C2c3cc(C[S](C)(=O)
    =O)c(cc3N(Cc4c[nH]c(C1=O)c24)c5ncc(F)cc5
    F)C(=O)NCCCCCCCCCCC(=O)N[CH](C(=O)N6C[CH
    ](O)C[CH]6C(=O)NCc7ccc(cc7)c8scnc8C)C(C)
    (C)C; CN1C=C2c3cc(C[S](C)(=O)=O)c(cc3N(C
    c4c[nH]c(C1=O)c24)c5ncc(F)cc5F)C(=O)NCCC
    CCCCCCCC(=O)N[C@H](C(=O)N6C[C@H](O)C[C@H
    ]6C(=O)NCc7ccc(cc7)c8scnc8C)C(C)(C)C; c8
    sc(c1ccc(cc1)CNC(C2CC(O)CN2C(C(C(C)(C)C)
    NC(=O)CCCCCCCCCCNC(=O)c3cc5c(cc3CS(C)(=O
    )=O)C4=CN(C(c7c4c(CN5c6c(F)cc(F)cn6)cn7)
    =O)C)=O)=O)c(C)n8    		 N-[11-({7-(3,5-difluoropyridin-2-yl)-2-methyl-10-[(methylsulfonyl)methyl]-3-oxo-3,4,6,7-tetrahydro-2H-2,4,7-triazadibenzo[cd,f]azulene-9-carbonyl}amino)undecanoyl]-3-methyl-L-valyl-(4R)-4-hydroxy-N-{[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl}-L-prolinamide
    41735
    WEQ    		 1 C25 H37 N5 O8 S2 InChI=1S/C25H37N5O8S2/c1-
    14(2)11-18(21(32)27-19(22
    (33)40(35,36)37)12-15-9-1
    0-26-20(15)31)30-24(34)38
    -13-25(3,4)39-23-28-16-7-
    5-6-8-17(16)29-23/h5-8,14
    -15,18-19,22,33H,9-13H2,1
    -4H3,(H,26,31)(H,27,32)(H
    ,28,29)(H,30,34)(H,35,36,
    37)/t15-,18-,19-,22+/m0/s
    1;
    NRGPZDKZNYWRRP-SXTKRDDTSA-N    		 CC(C)CC(NC(=O)OCC(C)(C)Sc1nc2ccccc2[NH]1
    )C(=O)NC(CC1CCNC1=O)C(O)S(=O)(=O)O; CC(C
    )CC(C(=O)NC(CC1CCNC1=O)C(O)S(=O)(=O)O)NC
    (=O)OCC(C)(C)Sc2[nH]c3ccccc3n2; CC(C)C[C
    @H](NC(=O)OCC(C)(C)Sc1[nH]c2ccccc2n1)C(=
    O)N[C@@H](C[C@@H]3CCNC3=O)[C@H](O)[S](O)
    (=O)=O; CC(C)C[C@@H](C(=O)N[C@@H](C[C@@H
    ]1CCNC1=O)[C@H](O)S(=O)(=O)O)NC(=O)OCC(C
    )(C)Sc2[nH]c3ccccc3n2; CC(C)C[CH](NC(=O)
    OCC(C)(C)Sc1[nH]c2ccccc2n1)C(=O)N[CH](C[
    CH]3CCNC3=O)[CH](O)[S](O)(=O)=O    		 (1~{R},2~{S})-2-[[(2~{S})-2-[[2-(1~{H}-benzimidazol-2-ylsulfanyl)-2-methyl-propoxy]carbonylamino]-4-methyl-pentanoyl]amino]-1-oxidanyl-3-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]propane-1-sulfonic acid;
    molecular oxygen
    41736
    WER    		 2 C21 H22 N6 S InChI=1S/C21H22N6S/c1-13(
    2)27(4)21-18(20-23-25-26-
    24-20)16(15-8-6-5-7-9-15)
    12-17(22-21)19-14(3)10-11
    -28-19/h5-13H,1-4H3,(H,23
    ,24,25,26);
    RSZRNZIRPWKKMO-UHFFFAOYSA-N    		 Cc1ccsc1c1nc(N(C)C(C)C)c(c2nnn[NH]2)c(c1
    )c1ccccc1; Cc1ccsc1c2cc(c(c(n2)N(C)C(C)C
    )c3[nH]nnn3)c4ccccc4; CC(C)N(C)c1nc(cc(c
    2ccccc2)c1c3[nH]nnn3)c4sccc4C    		 (3M,6P)-N-methyl-6-(3-methylthiophen-2-yl)-4-phenyl-N-(propan-2-yl)-3-(1H-tetrazol-5-yl)pyridin-2-amine
    41737
    WES    		 1 C45 H86 O22 P4 InChI=1S/C45H86O22P4/c1-3
    -5-7-9-11-13-15-17-19-21-
    23-25-27-29-31-33-38(46)6
    1-35-37(63-39(47)34-32-30
    -28-26-24-22-20-18-16-14-
    12-10-8-6-4-2)36-62-71(59
    ,60)67-42-40(48)43(64-68(
    50,51)52)45(66-70(56,57)5
    8)44(41(42)49)65-69(53,54
    )55/h17-20,37,40-45,48-49
    H,3-16,21-36H2,1-2H3,(H,5
    9,60)(H2,50,51,52)(H2,53,
    54,55)(H2,56,57,58)/b19-1
    7+,20-18+/t37-,40-,41-,42
    -,43+,44-,45-/m0/s1;
    BKZGAUKGSXXGQM-IURAFBLLSA-N    		 C(/CCCCCCCC(=O)OCC(COP(=O)(O)OC1C(O)C(OP
    (O)(O)=O)C(C(C1O)OP(O)(=O)O)OP(O)(=O)O)O
    C(CCCCCCC[C@H]=CCCCCCCCC)=O)=C\CCCCCCCC;
    CCCCCCCCC=CCCCCCCCC(=O)OCC(COP(=O)(O)OC
    1C(C(C(C(C1O)OP(=O)(O)O)OP(=O)(O)O)OP(=O
    )(O)O)O)OC(=O)CCCCCCCC=CCCCCCCCC; CCCCCC
    CCC=CCCCCCCCC(=O)OC[CH](CO[P](O)(=O)O[CH
    ]1[CH](O)[CH](O[P](O)(O)=O)[CH](O[P](O)(
    O)=O)[CH](O[P](O)(O)=O)[CH]1O)OC(=O)CCCC
    CCCC=CCCCCCCCC; CCCCCCCC/C=C/CCCCCCCC(=O
    )OC[C@@H](CO[P](O)(=O)O[C@@H]1[C@H](O)[C
    @H](O[P](O)(O)=O)[C@@H](O[P](O)(O)=O)[C@
    H](O[P](O)(O)=O)[C@H]1O)OC(=O)CCCCCCC/C=
    C/CCCCCCCC; CCCCCCCC/C=C/CCCCCCCC(=O)OC[
    C@@H](COP(=O)(O)OC1[C@@H]([C@H](C([C@H](
    [C@H]1O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O
    )O)OC(=O)CCCCCCC/C=C/CCCCCCCC    		 (2S)-3-{[(S)-{[(1S,2S,3R,4S,5S,6S)-2,6-dihydroxy-3,4,5-tris(phosphonooxy)cyclohexyl]oxy}(hydroxy)phosphoryl]oxy}propane-1,2-diyl (9E,9'E)di-octadec-9-enoate
    41738
    WET    		 0 C10 H11 N O3 InChI=1S/C10H11NO3/c12-8-
    2-1-6-4-9(10(13)14)11-5-7
    (6)3-8/h1-3,9,11-12H,4-5H
    2,(H,13,14)/t9-/m0/s1;
    HIKCRLDSCSWXML-VIFPVBQESA-N    		 c1cc2c(cc1O)CNC(C2)C(=O)O; OC(=O)[CH]1Cc
    2ccc(O)cc2CN1; c1cc2c(cc1O)CN[C@@H](C2)C
    (=O)O; OC(=O)[C@@H]1Cc2ccc(O)cc2CN1    		 L-7-Hydroxy-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid;
    (3~{S})-7-oxidanyl-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid
    41739
    WEU    		 2 C11 H14 Cl N3 O2 InChI=1S/C11H14ClN3O2/c1-
    8(16)13-14-11(17)7-15(2)1
    0-5-3-9(12)4-6-10/h3-6H,7
    H2,1-2H3,(H,13,16)(H,14,1
    7);
    HVHGXWXMENEHFG-UHFFFAOYSA-N    		 CN(CC(=O)NNC(C)=O)c1ccc(Cl)cc1; CC(=O)NN
    C(=O)CN(C)c1ccc(cc1)Cl    		 2-[(4-chlorophenyl)-methyl-amino]-~{N}'-ethanoyl-ethanehydrazide
    41740
    WEV    		 26 C35 H58 O9 InChI=1S/C35H58O9/c1-19(2
    )32-24(7)27(36)18-35(40,4
    4-32)26(9)31(38)25(8)33-2
    8(41-10)14-12-13-20(3)15-
    22(5)30(37)23(6)16-21(4)1
    7-29(42-11)34(39)43-33/h1
    2-14,16-17,19,22-28,30-33
    ,36-38,40H,15,18H2,1-11H3
    /b14-12+,20-13+,21-16+,29
    -17-/t22-,23-,24+,25+,26+
    ,27-,28+,30+,31-,32-,33-,
    35-/m1/s1;
    XDHNQDDQEHDUTM-XJKSCTEHSA-N    		 CO[C@H]1/C=C/C=C(C)/C[C@@H](C)[C@H](O)[C
    @H](C)\C=C(C)\C=C(OC)\C(=O)O[C@@H]1[C@@H
    ](C)[C@@H](O)[C@H](C)[C@@]2(O)C[C@@H](O)
    [C@H](C)[C@H](O2)C(C)C; COC1C=CC=C(CC(C)
    C(C(C=C(C=C(C(OC1C(C)C(O)C(C)C2(CC(O)C(C
    (O2)C(C)C)C)O)=O)OC)C)C)O)C; CC1CC(=CC=C
    C(C(OC(=O)C(=CC(=CC(C1O)C)C)OC)C(C)C(C(C
    )C2(CC(C(C(O2)C(C)C)C)O)O)O)OC)C; CO[CH]
    1C=CC=C(C)C[CH](C)[CH](O)[CH](C)C=C(C)C=
    C(OC)C(=O)O[CH]1[CH](C)[CH](O)[CH](C)[C]
    2(O)C[CH](O)[CH](C)[CH](O2)C(C)C; C[C@@H
    ]1C/C(=C/C=C/[C@@H]([C@H](OC(=O)/C(=C/C(
    =C/[C@H]([C@H]1O)C)/C)/OC)[C@@H](C)[C@H]
    ([C@H](C)[C@]2(C[C@H]([C@@H]([C@H](O2)C(
    C)C)C)O)O)O)OC)/C    		 (5R)-2,4-dideoxy-1-C-{(2S,3R,4S)-3-hydroxy-4-[(2R,3S,4E,6E,9R,10S,11R,12E,14Z)-10-hydroxy-3,15-dimethoxy-7,9,11,13-tetramethyl-16-oxo-1-oxacyclohexadeca-4,6,12,14-tetraen-2-yl]pentan-2-yl}-4-methyl-5-propan-2-yl-alpha-D-threo-pentopyranose
    41741
    WEW    		 4 C29 H31 Cl N2 O5 InChI=1S/C29H31ClN2O5/c1-
    35-26-15-19(5-6-21(26)17-
    32-11-9-22(18-32)29(34)31
    -10-12-33)23-3-2-4-24(28(
    23)30)20-7-8-25-27(16-20)
    37-14-13-36-25/h2-8,15-16
    ,22,33H,9-14,17-18H2,1H3,
    (H,31,34)/t22-/m1/s1;
    PVCAFYFKPDWOQM-JOCHJYFZSA-N    		 COc1cc(ccc1CN2CC[C@H](C2)C(=O)NCCO)c3ccc
    c(c3Cl)c4ccc5OCCOc5c4; COc1cc(ccc1CN2CC[
    CH](C2)C(=O)NCCO)c3cccc(c3Cl)c4ccc5OCCOc
    5c4; COc1cc(ccc1CN2CCC(C2)C(=O)NCCO)c3cc
    cc(c3Cl)c4ccc5c(c4)OCCO5; COc1cc(ccc1CN2
    CC[C@H](C2)C(=O)NCCO)c3cccc(c3Cl)c4ccc5c
    (c4)OCCO5    		 (3~{R})-1-[[4-[2-chloranyl-3-(2,3-dihydro-1,4-benzodioxin-6-yl)phenyl]-2-methoxy-phenyl]methyl]-~{N}-(2-hydroxyethyl)pyrrolidine-3-carboxamide
    41742
    WEX    		 1 C37 H36 Cl2 F N5 O3 InChI=1S/C37H36Cl2FN5O3/c
    38-29-13-12-27(32(39)21-2
    9)20-34(45-36(47)33(42)19
    -26-8-4-5-9-28(26)23-41)3
    7(48)44-31(18-25-10-14-30
    (40)15-11-25)22-35(46)43-
    17-16-24-6-2-1-3-7-24/h1-
    15,21,31,33-34H,16-20,22,
    42H2,(H,43,46)(H,44,48)(H
    ,45,47)/t31-,33+,34+/m0/s
    1;
    YIUXVFOFZWYOTC-HEAIWMBWSA-N    		 c1ccc(cc1)CCNC(=O)CC(Cc2ccc(cc2)F)NC(=O)
    C(Cc3ccc(cc3Cl)Cl)NC(=O)C(Cc4ccccc4C#N)N
    ; N[CH](Cc1ccccc1C#N)C(=O)N[CH](Cc2ccc(C
    l)cc2Cl)C(=O)N[CH](CC(=O)NCCc3ccccc3)Cc4
    ccc(F)cc4; Clc1cc(Cl)ccc1CC(NC(=O)C(N)Cc
    1ccccc1C#N)C(=O)NC(Cc1ccc(F)cc1)CC(=O)NC
    Cc1ccccc1; N[C@H](Cc1ccccc1C#N)C(=O)N[C@
    H](Cc2ccc(Cl)cc2Cl)C(=O)N[C@H](CC(=O)NCC
    c3ccccc3)Cc4ccc(F)cc4; c1ccc(cc1)CCNC(=O
    )C[C@H](Cc2ccc(cc2)F)NC(=O)[C@@H](Cc3ccc
    (cc3Cl)Cl)NC(=O)[C@@H](Cc4ccccc4C#N)N    		 2-cyano-D-phenylalanyl-2,4-dichloro-N-{(2S)-1-(4-fluorophenyl)-4-oxo-4-[(2-phenylethyl)amino]butan-2-yl}-D-phenylalaninamide
    41743
    WEZ    		 0 C8 H16 N4 O4 InChI=1S/C8H16N4O4/c9-5(7
    (15)16)2-1-3-11-8(10)12-6
    (14)4-13/h4-6,14H,1-3,9H2
    ,(H,15,16)(H3,10,11,12)/t
    5-,6-/m0/s1;
    GLBYLKDSUBYMPM-WDSKDSINSA-N    		 C(CC(C(=O)O)N)CNC(=N)NC(C=O)O; [H]/N=C(\
    NCCC[C@@H](C(=O)O)N)/N[C@H](C=O)O; N[CH]
    (CCCNC(=N)N[CH](O)C=O)C(O)=O; O=CC(N)CCC
    NC(=N)NC(O)C=O; N[C@@H](CCCNC(=N)N[C@@H]
    (O)C=O)C(O)=O    		 N-[(4S)-4-amino-5-oxopentyl]-N'-[(1S)-1-hydroxy-2-oxoethyl]guanidine
    41744
    WF0    		 2 C17 H16 Br F4 N O2 InChI=1S/C17H16BrF4NO2/c1
    8-13-2-4-16(12(8-13)9-23-
    5-6-24)25-10-11-1-3-15(19
    )14(7-11)17(20,21)22/h1-4
    ,7-8,23-24H,5-6,9-10H2;
    ITHSFXDGKQYOED-UHFFFAOYSA-N    		 c1cc(c(cc1COc2ccc(cc2CNCCO)Br)C(F)(F)F)F
    ; OCCNCc1cc(Br)ccc1OCc2ccc(F)c(c2)C(F)(F
    )F    		 2-[[5-bromanyl-2-[[4-fluoranyl-3-(trifluoromethyl)phenyl]methoxy]phenyl]methylamino]ethanol
    41745
    WF1
    ZINC000104843043    		 1 C12 H24 N2 O7 InChI=1S/C12H24N2O7/c13-1
    -3-18-5-7-20-9-11(15)14-2
    -4-19-6-8-21-10-12(16)17/
    h1-10,13H2,(H,14,15)(H,16
    ,17);
    YQZVQKYXWPIKIX-UHFFFAOYSA-N    		 C(COCCOCC(=O)NCCOCCOCC(=O)O)N; NCCOCCOCC
    (=O)NCCOCCOCC(O)=O; C(OCCOCC(O)=O)CNC(CO
    CCOCCN)=O    		 17-amino-10-oxo-3,6,12,15-tetraoxa-9-azaheptadecan-1-oic acid
    41746
    WF2    		 1 C37 H43 Cl2 F N6 O3 InChI=1S/C37H43Cl2FN6O3/c
    38-29-12-11-27(32(39)22-2
    9)21-34(45-36(48)33(42)20
    -26-7-1-2-8-28(26)24-41)3
    7(49)44-31(19-25-9-13-30(
    40)14-10-25)23-35(47)43-1
    5-3-4-16-46-17-5-6-18-46/
    h1-2,7-14,22,31,33-34H,3-
    6,15-21,23,42H2,(H,43,47)
    (H,44,49)(H,45,48)/t31-,3
    3+,34+/m0/s1;
    WDQOFWBPRQUHNY-HEAIWMBWSA-N    		 c1ccc(c(c1)CC(C(=O)NC(Cc2ccc(cc2Cl)Cl)C(
    =O)NC(Cc3ccc(cc3)F)CC(=O)NCCCCN4CCCC4)N)
    C#N; c1ccc(c(c1)C[C@H](C(=O)N[C@H](Cc2cc
    c(cc2Cl)Cl)C(=O)N[C@@H](Cc3ccc(cc3)F)CC(
    =O)NCCCCN4CCCC4)N)C#N; N#Cc1ccccc1CC(N)C
    (=O)NC(Cc1ccc(Cl)cc1Cl)C(=O)NC(Cc1ccc(F)
    cc1)CC(=O)NCCCCN1CCCC1; N[CH](Cc1ccccc1C
    #N)C(=O)N[CH](Cc2ccc(Cl)cc2Cl)C(=O)N[CH]
    (CC(=O)NCCCCN3CCCC3)Cc4ccc(F)cc4; N[C@H]
    (Cc1ccccc1C#N)C(=O)N[C@H](Cc2ccc(Cl)cc2C
    l)C(=O)N[C@H](CC(=O)NCCCCN3CCCC3)Cc4ccc(
    F)cc4    		 2-cyano-D-phenylalanyl-2,4-dichloro-N-[(2S)-1-(4-fluorophenyl)-4-oxo-4-{[4-(pyrrolidin-1-yl)butyl]amino}butan-2-yl]-D-phenylalaninamide
    41747
    WF3
    CHEMBL4522237
    ZINC000095921153    		 2 C22 H19 F3 N2 O4 InChI=1S/C22H19F3N2O4/c1-
    13-8-9-17-18(10-13)26-19(
    22(23,24)25)20(27-17)31-1
    1-14-6-4-5-7-15(14)16(12-
    29-2)21(28)30-3/h4-10,12H
    ,11H2,1-3H3/b16-12+;
    GJLNLJPTCNQCFH-FOWTUZBSSA-N    		 COC=C(C(=O)OC)c1ccccc1COc2nc3ccc(C)cc3nc
    2C(F)(F)F; CO\C=C(\C(=O)OC)c1ccccc1COc2n
    c3ccc(C)cc3nc2C(F)(F)F; O=C(OC)\C(=C\OC)
    c1ccccc1COc2nc3ccc(cc3nc2C(F)(F)F)C; Cc1
    ccc2c(c1)nc(c(n2)OCc3ccccc3C(=COC)C(=O)O
    C)C(F)(F)F; Cc1ccc2c(c1)nc(c(n2)OCc3cccc
    c3/C(=C\OC)/C(=O)OC)C(F)(F)F    		 methyl (2E)-3-methoxy-2-[2-({[6-methyl-3-(trifluoromethyl)quinoxalin-2-yl]oxy}methyl)phenyl]prop-2-enoate
    41748
    WF4
    ZINC000000121884    		 4 C12 H8 F3 N O2 S InChI=1S/C12H8F3NO2S/c1-6
    -9(11(17)18)19-10(16-6)7-
    2-4-8(5-3-7)12(13,14)15/h
    2-5H,1H3,(H,17,18);
    DRFFZMPSUPHSJN-UHFFFAOYSA-N    		 Cc1nc(sc1C(O)=O)c2ccc(cc2)C(F)(F)F; FC(F
    )(F)c2ccc(c1nc(c(s1)C(=O)O)C)cc2; Cc1c(s
    c(n1)c2ccc(cc2)C(F)(F)F)C(=O)O    		 4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxylic acid
    41749
    WF5    		 1 C24 H36 Cl N3 O9 S InChI=1S/C24H36ClN3O9S/c1
    -14(2)11-18(28-23(32)36-1
    3-24(3,4)37-17-7-5-16(25)
    6-8-17)21(30)27-19(22(31)
    38(33,34)35)12-15-9-10-26
    -20(15)29/h5-8,14-15,18-1
    9,22,31H,9-13H2,1-4H3,(H,
    26,29)(H,27,30)(H,28,32)(
    H,33,34,35)/t15-,18-,19-,
    22-/m0/s1;
    JMICFZXJVQQEHE-BCSOYYNPSA-N    		 CC(C)C[C@@H](C(=O)N[C@@H](C[C@@H]1CCNC1=
    O)[C@@H](O)S(=O)(=O)O)NC(=O)OCC(C)(C)Oc2
    ccc(cc2)Cl; CC(C)C[CH](NC(=O)OCC(C)(C)Oc
    1ccc(Cl)cc1)C(=O)N[CH](C[CH]2CCNC2=O)[CH
    ](O)[S](O)(=O)=O; CC(C)C[C@H](NC(=O)OCC(
    C)(C)Oc1ccc(Cl)cc1)C(=O)N[C@@H](C[C@@H]2
    CCNC2=O)[C@@H](O)[S](O)(=O)=O; CC(C)CC(C
    (=O)NC(CC1CCNC1=O)C(O)S(=O)(=O)O)NC(=O)O
    CC(C)(C)Oc2ccc(cc2)Cl; CC(C)CC(NC(=O)OCC
    (C)(C)Oc1ccc(Cl)cc1)C(=O)NC(CC1CCNC1=O)C
    (O)S(=O)(=O)O    		 (1S,2S)-2-[(N-{[2-(4-chlorophenoxy)-2-methylpropoxy]carbonyl}-L-leucyl)amino]-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid
    41750
    WF6
    ZINC000011692592    		 1 C12 H14 Cl N3 O S InChI=1S/C12H14ClN3OS/c1-
    8(2)16-11(14-15-12(16)18)
    7-17-10-6-4-3-5-9(10)13/h
    3-6,8H,7H2,1-2H3,(H,15,18
    );
    GOUAPQSVDRVEON-UHFFFAOYSA-N    		 CC(C)n1c(nnc1S)COc2ccccc2Cl; CC(C)n1c(S)
    nnc1COc2ccccc2Cl; Sc1nnc(COc2ccccc2Cl)n1
    C(C)C    		 5-[(2-chlorophenoxy)methyl]-4-(propan-2-yl)-4H-1,2,4-triazole-3-thiol
    41751
    WF7
    CHEMBL4793382    		 2 C24 H28 N8 O InChI=1S/C24H28N8O/c1-4-2
    4(33)25-19-8-5-18(6-9-19)
    7-10-20-26-21(27-22-15-17
    (2)29-30-22)16-23(28-20)3
    2-13-11-31(3)12-14-32/h4-
    10,15-16H,1,11-14H2,2-3H3
    ,(H,25,33)(H2,26,27,28,29
    ,30)/b10-7+;
    YSDWTPVGKQWXNG-JXMROGBWSA-N    		 Cc1cc(n[nH]1)Nc2cc(nc(n2)C=Cc3ccc(cc3)NC
    (=O)C=C)N4CCN(CC4)C; Cc1cc(n[nH]1)Nc2cc(
    nc(n2)/C=C/c3ccc(cc3)NC(=O)C=C)N4CCN(CC4
    )C; n4c(C)cc(Nc3cc(N1CCN(C)CC1)nc([C@H]=
    [C@H]c2ccc(cc2)NC(=O)/C=C)n3)n4; CN1CCN(
    CC1)c2cc(Nc3cc(C)[nH]n3)nc(C=Cc4ccc(NC(=
    O)C=C)cc4)n2; CN1CCN(CC1)c2cc(Nc3cc(C)[n
    H]n3)nc(\C=C\c4ccc(NC(=O)C=C)cc4)n2    		 N-{4-[(E)-2-{4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl}ethenyl]phenyl}prop-2-enamide
    41752
    WF8
    CHEMBL3110304
    ZINC000095921013    		 3 C15 H16 N6 O InChI=1S/C15H16N6O/c1-10(
    2)18-12-8-13(22)21(11-6-4
    -3-5-7-11)20-14(12)15-16-
    9-17-19-15/h3-10,18H,1-2H
    3,(H,16,17,19);
    VZIFGHQBDGDZHH-UHFFFAOYSA-N    		 CC(C)NC1=CC(=O)N(N=C1c2n[nH]cn2)c3ccccc3
    ; CC(C)NC1=CC(=O)N(N=C1c2nc[nH]n2)c3cccc
    c3; O=C2N(N=C(c1ncnn1)C(NC(C)C)=C2)c3ccc
    cc3    		 5-isopropylamino-2-phenyl-6-(1H-1,2,4-triazol-5-yl)-3(2H)-pyridazinone
    41753
    WF9    		 1 C16 H26 N9 O8 P InChI=1S/C16H26N9O8P/c17-
    12-9-13(22-5-21-12)25(6-2
    3-9)14-11(27)10(26)8(33-1
    4)4-32-34(30,31)24-7(15(2
    8)29)2-1-3-20-16(18)19/h5
    -8,10-11,14,26-27H,1-4H2,
    (H,28,29)(H2,17,21,22)(H4
    ,18,19,20)(H2,24,30,31)/t
    7-,8+,10+,11+,14+/m0/s1;
    AXUGFAXGFGAXFD-TWBCTODHSA-N    		 c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(NC(
    CCCNC(=N)N)C(=O)O)O)O)O)N; [H]/N=C(/N)\N
    CCC[C@@H](C(=O)O)NP(=O)(O)OC[C@@H]1[C@H]
    ([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)O; O=C
    (O)C(CCCNC(=N)N)NP(=O)(O)OCC1OC(n2cnc3c(
    N)ncnc32)C(O)C1O; NC(=N)NCCC[C@H](N[P](O
    )(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2c
    nc3c(N)ncnc23)C(O)=O; NC(=N)NCCC[CH](N[P
    ](O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O)n2cnc
    3c(N)ncnc23)C(O)=O    		 (2S)-2-{[(R)-{[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl]amino}-5-carbamimidamidopentanoic acid (non-preferred name)
    41754
    WFA    		 1 C21 H30 N6 O3 InChI=1S/C21H30N6O3/c1-2-
    15-18(19(22)26-21(23)25-1
    5)30-13-5-10-24-16-6-3-4-
    7-17(16)27-11-8-14(9-12-2
    7)20(28)29/h3-4,6-7,14,24
    H,2,5,8-13H2,1H3,(H,28,29
    )(H4,22,23,25,26);
    BQWZFCKKSJTQAP-UHFFFAOYSA-N    		 CCc1c(c(nc(n1)N)N)OCCCNc2ccccc2N3CCC(CC3
    )C(=O)O; CCc1nc(N)nc(N)c1OCCCNc2ccccc2N3
    CCC(CC3)C(O)=O; c1(ccccc1N2CCC(C(O)=O)CC
    2)NCCCOc3c(CC)nc(nc3N)N    		 1-[2-({3-[(2,4-diamino-6-ethylpyrimidin-5-yl)oxy]propyl}amino)phenyl]piperidine-4-carboxylic acid
    41755
    WFB
    CHEMBL1789379
    ZINC000071295171    		 0 C21 H18 N6 InChI=1S/C21H18N6/c22-19(
    23)13-3-1-12(2-4-13)16-9-
    10-17-18(11-16)27-21(26-1
    7)15-7-5-14(6-8-15)20(24)
    25/h1-11H,(H3,22,23)(H3,2
    4,25)(H,26,27);
    PHJDIHHRXDMKMB-UHFFFAOYSA-N    		 N=C(N)c1ccc(cc1)c1ccc2nc([NH]c2c1)c1ccc(
    cc1)C(=N)N; c1cc(ccc1c2ccc3c(c2)[nH]c(n3
    )c4ccc(cc4)C(=N)N)C(=N)N; NC(=N)c1ccc(cc
    1)c2ccc3nc([nH]c3c2)c4ccc(cc4)C(N)=N; [H
    ]/N=C(/c1ccc(cc1)c2ccc3c(c2)[nH]c(n3)c4c
    cc(cc4)/C(=N\[H])/N)\N    		 4,4'-(1H-benzimidazole-2,6-diyl)di(benzene-1-carboximidamide)
    41756
    WFC    		 1 C13 H12 Cl N O3 InChI=1S/C13H12ClNO3/c14-
    9-3-1-7(2-4-9)12-10-5-8(1
    3(16)17)6-11(10)18-15-12/
    h1-4,8,10-11H,5-6H2,(H,16
    ,17)/t8-,10-,11+/m1/s1;
    QOXMGHPENGRQFZ-IEBDPFPHSA-N    		 c1cc(ccc1C2=NO[C@@H]3[C@H]2C[C@H](C3)C(=
    O)O)Cl; OC(=O)[C@H]1C[C@@H]2ON=C([C@@H]2
    C1)c3ccc(Cl)cc3; OC(=O)[CH]1C[CH]2ON=C([
    CH]2C1)c3ccc(Cl)cc3; O=C(O)C1CC2C(C1)ON=
    C2c1ccc(Cl)cc1; c1cc(ccc1C2=NOC3C2CC(C3)
    C(=O)O)Cl    		 (3aS,5R,6aS)-3-(4-chlorophenyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,2]oxazole-5-carboxylic acid
    41757
    WFD
    CHEMBL4783926    		 2 C27 H34 N8 O InChI=1S/C27H34N8O/c1-4-2
    6(36)35-11-9-21(10-12-35)
    20-5-7-22(8-6-20)27-29-23
    (28-24-17-19(2)31-32-24)1
    8-25(30-27)34-15-13-33(3)
    14-16-34/h4-8,17-18,21H,1
    ,9-16H2,2-3H3,(H2,28,29,3
    0,31,32);
    GPGFFJPUFNKAFY-UHFFFAOYSA-N    		 CN1CCN(CC1)c2cc(Nc3[nH]nc(C)c3)nc(n2)c4c
    cc(cc4)C5CCN(CC5)C(=O)C=C; Cc1cc([nH]n1)
    Nc2cc(nc(n2)c3ccc(cc3)C4CCN(CC4)C(=O)C=C
    )N5CCN(CC5)C; CN1CCN(CC1)c2nc(nc(c2)Nc3c
    c(C)nn3)c4ccc(cc4)C5CCN(CC5)C(/C=C)=O    		 1-[4-(4-{4-(4-methylpiperazin-1-yl)-6-[(3-methyl-1H-pyrazol-5-yl)amino]pyrimidin-2-yl}phenyl)piperidin-1-yl]prop-2-en-1-one
    41758
    WFE
    CHEMBL1171647
    ZINC000043178353    		 1 C20 H22 F2 N6 O InChI=1S/C20H22F2N6O/c1-2
    -12-8-24-17-16(12)18(27-1
    1-26-17)28-6-5-20(23,10-2
    8)9-25-19(29)14-4-3-13(21
    )7-15(14)22/h3-4,7-8,11H,
    2,5-6,9-10,23H2,1H3,(H,25
    ,29)(H,24,26,27)/t20-/m0/
    s1;
    MOZRQQTUYAYCQT-FQEVSTJZSA-N    		 CCc1c[nH]c2ncnc(N3CC[C](N)(CNC(=O)c4ccc(
    F)cc4F)C3)c12; Fc1ccc(c(F)c1)C(=O)NCC4(N
    )CCN(c2ncnc3c2c(cn3)CC)C4; CCc1c[nH]c2c1
    c(ncn2)N3CCC(C3)(CNC(=O)c4ccc(cc4F)F)N;
    CCc1c[nH]c2ncnc(N3CC[C@](N)(CNC(=O)c4ccc
    (F)cc4F)C3)c12; CCc1c[nH]c2c1c(ncn2)N3CC
    [C@@](C3)(CNC(=O)c4ccc(cc4F)F)N    		 N-{[(3S)-3-amino-1-(5-ethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]methyl}-2,4-difluorobenzamide
    41759
    WFF
    CHEMBL2419303
    ZINC000095920792    		 1 C18 H11 F2 N O4 InChI=1S/C18H11F2NO4/c19-
    10-2-3-11(13(20)6-10)17-1
    2(7-25-18(17)23)9-1-4-15-
    14(5-9)21-16(22)8-24-15/h
    1-6H,7-8H2,(H,21,22);
    YDHMBCOVDPWSQA-UHFFFAOYSA-N    		 Fc1ccc(c(F)c1)C2=C(COC2=O)c3ccc4OCC(=O)N
    c4c3; c1cc2c(cc1C3=C(C(=O)OC3)c4ccc(cc4F
    )F)NC(=O)CO2; Fc4ccc(C=3C(=O)OCC=3c2cc1N
    C(=O)COc1cc2)c(F)c4    		 6-[4-(2,4-difluorophenyl)-5-oxo-2,5-dihydrofuran-3-yl]-2H-1,4-benzoxazin-3(4H)-one
    41760
    WFG
    ZINC000095920588    		 1 C19 H14 F N O4 InChI=1S/C19H14FNO4/c1-10
    -17(12-4-7-15-14(8-12)21-
    16(22)9-24-15)18(19(23)25
    -10)11-2-5-13(20)6-3-11/h
    2-8,10H,9H2,1H3,(H,21,22)
    /t10-/m0/s1;
    FLUKKJOWQPEDIT-JTQLQIEISA-N    		 C[C@H]1C(=C(C(=O)O1)c2ccc(cc2)F)c3ccc4c(
    c3)NC(=O)CO4; CC1C(=C(C(=O)O1)c2ccc(cc2)
    F)c3ccc4c(c3)NC(=O)CO4; Fc4ccc(C=3C(=O)O
    C(C=3c2cc1c(OCC(=O)N1)cc2)C)cc4; C[CH]1O
    C(=O)C(=C1c2ccc3OCC(=O)Nc3c2)c4ccc(F)cc4
    ; C[C@@H]1OC(=O)C(=C1c2ccc3OCC(=O)Nc3c2)
    c4ccc(F)cc4    		 6-[(2S)-4-(4-fluorophenyl)-2-methyl-5-oxo-2,5-dihydrofuran-3-yl]-2H-1,4-benzoxazin-3(4H)-one
    41761
    WFH    		 1 C13 H19 N6 O8 P InChI=1S/C13H19N6O8P/c1-5
    (13(22)23)18-28(24,25)26-
    2-6-8(20)9(21)12(27-6)19-
    4-17-7-10(14)15-3-16-11(7
    )19/h3-6,8-9,12,20-21H,2H
    2,1H3,(H,22,23)(H2,14,15,
    16)(H2,18,24,25)/t5-,6+,8
    +,9+,12+/m0/s1;
    FRQHIZTYMNUOJX-MACXSXHHSA-N    		 C[CH](N[P](O)(=O)OC[CH]1O[CH]([CH](O)[CH
    ]1O)n2cnc3c(N)ncnc23)C(O)=O; C[C@H](N[P]
    (O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n
    2cnc3c(N)ncnc23)C(O)=O; C[C@@H](C(=O)O)N
    P(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)n
    2cnc3c2ncnc3N)O)O; CC(C(=O)O)NP(=O)(O)OC
    C1C(C(C(O1)n2cnc3c2ncnc3N)O)O; O=C(O)C(C
    )NP(=O)(O)OCC1OC(n2cnc3c(N)ncnc32)C(O)C1
    O    		 (2S)-2-{[(R)-{[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl]amino}propanoic acid (non-preferred name);
    Alanyl-5'-O-adenosine phosphoramidate
    41762
    WFI
    ZINC000012370598    		 3 C10 H11 N3 S InChI=1S/C10H11N3S/c1-7-9
    (6-11)14-10(13-7)8-2-4-12
    -5-3-8/h2-5H,6,11H2,1H3;
    HSWRYUZXDMQDGC-UHFFFAOYSA-N    		 NCc1sc(nc1C)c1ccncc1; Cc1c(sc(n1)c2ccncc
    2)CN; Cc1nc(sc1CN)c2ccncc2    		 1-[4-methyl-2-(pyridin-4-yl)-1,3-thiazol-5-yl]methanamine
    41763
    WFJ    		 1 C22 H30 N6 O3 InChI=1S/C22H30N6O3/c1-2-
    16-19(20(23)26-22(24)25-1
    6)31-13-14-11-28(12-14)18
    -6-4-3-5-17(18)27-9-7-15(
    8-10-27)21(29)30/h3-6,14-
    15H,2,7-13H2,1H3,(H,29,30
    )(H4,23,24,25,26);
    HUNFOZYRLCOIAK-UHFFFAOYSA-N    		 CCc1nc(N)nc(N)c1OC[C@H]2CN(C2)c3ccccc3N4
    CC[C@@H](CC4)C(O)=O; CCc1c(c(N)nc(n1)N)O
    CC2CN(C2)c3c(cccc3)N4CCC(CC4)C(O)=O; CCc
    1nc(N)nc(N)c1OC[CH]2CN(C2)c3ccccc3N4CC[C
    H](CC4)C(O)=O; CCc1c(c(nc(n1)N)N)OCC2CN(
    C2)c3ccccc3N4CCC(CC4)C(=O)O    		 1-[2-(3-{[(2,4-diamino-6-ethylpyrimidin-5-yl)oxy]methyl}azetidin-1-yl)phenyl]piperidine-4-carboxylic acid
    41764
    WFK    		 1 C13 H13 Cl O4 InChI=1S/C13H13ClO4/c14-9
    -3-1-7(2-4-9)12(16)10-5-8
    (13(17)18)6-11(10)15/h1-4
    ,8,10-11,15H,5-6H2,(H,17,
    18)/t8-,10-,11+/m1/s1;
    IUNWWIQWYGHVGX-IEBDPFPHSA-N    		 O[C@H]1C[C@@H](C[C@H]1C(=O)c2ccc(Cl)cc2)
    C(O)=O; O=C(C1CC(CC1O)C(=O)O)c1ccc(Cl)cc
    1; c1cc(ccc1C(=O)[C@@H]2C[C@H](C[C@@H]2O
    )C(=O)O)Cl; c1cc(ccc1C(=O)C2CC(CC2O)C(=O
    )O)Cl; O[CH]1C[CH](C[CH]1C(=O)c2ccc(Cl)c
    c2)C(O)=O    		 (1R,3R,4S)-3-(4-chlorobenzoyl)-4-hydroxycyclopentane-1-carboxylic acid
    41765
    WFL    		 1 C14 H23 N6 O6 P InChI=1S/C14H23N6O6P/c1-2
    -3-4-19-27(23,24)25-5-8-1
    0(21)11(22)14(26-8)20-7-1
    8-9-12(15)16-6-17-13(9)20
    /h6-8,10-11,14,21-22H,2-5
    H2,1H3,(H2,15,16,17)(H2,1
    9,23,24)/t8-,10-,11-,14-/
    m1/s1;
    JCDWYZKYCCUIPS-IDTAVKCVSA-N    		 CCCCNP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H]
    (O1)n2cnc3c2ncnc3N)O)O; CCCCN[P](O)(=O)O
    C[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)ncnc
    23; CCCCNP(=O)(O)OCC1OC(n2cnc3c(N)ncnc32
    )C(O)C1O; CCCCNP(=O)(O)OCC1C(C(C(O1)n2cn
    c3c2ncnc3N)O)O; CCCCN[P](O)(=O)OC[C@H]1O
    [C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23    		 5'-O-[(R)-(butylamino)(hydroxy)phosphoryl]adenosine
    41766
    WFM
    CHEMBL4867267    		 1 C22 H21 Br N6 O4 InChI=1S/C22H21BrN6O4/c23
    -13-7-10-1-2-11(8-14(10)2
    8-19(13)25)32-15-3-5-22(3
    1)16(30)21(33-17(15)22)29
    -6-4-12-18(24)26-9-27-20(
    12)29/h1-2,4,6-9,15-17,21
    ,30-31H,3,5H2,(H2,25,28)(
    H2,24,26,27)/t15-,16-,17+
    ,21+,22-/m0/s1;
    ZFKJNZBRQKSTDZ-OKLJIELZSA-N    		 c1cc(cc2c1cc(c(n2)N)Br)OC3CCC4(C3OC(C4O)
    n5ccc6c5ncnc6N)O; Nc1nc2cc(O[CH]3CC[C]4(
    O)[CH](O)[CH](O[CH]34)n5ccc6c(N)ncnc56)c
    cc2cc1Br; c1cc(cc2c1cc(c(n2)N)Br)O[C@H]3
    CC[C@]4([C@@H]3O[C@H]([C@@H]4O)n5ccc6c5n
    cnc6N)O; n6c5c(ccc(OC2C1OC(C(O)C1(CC2)O)
    n4c3ncnc(c3cc4)N)c5)cc(c6N)Br; Nc1nc2cc(
    O[C@H]3CC[C@]4(O)[C@@H](O)[C@@H](O[C@H]3
    4)n5ccc6c(N)ncnc56)ccc2cc1Br    		 (2R,3R,3aS,6S,6aR)-6-[(2-amino-3-bromoquinolin-7-yl)oxy]-2-(4-amino-7H-pyrrolo[2,3-d]pyrimidin-7-yl)hexahydro-3aH-cyclopenta[b]furan-3,3a-diol
    41767
    WFO
    ZINC000000145958    		 1 C17 H16 N2 O3 S InChI=1S/C17H16N2O3S/c1-3
    -12(17(21)22)19-9-18-15-1
    4(16(19)20)13(10(2)23-15)
    11-7-5-4-6-8-11/h4-9,12H,
    3H2,1-2H3,(H,21,22)/t12-/
    m1/s1;
    LGPFPZPACCUANZ-GFCCVEGCSA-N    		 CCC(C(=O)O)N1C=Nc2c(c(c(s2)C)c3ccccc3)C1
    =O; CC[C@@H](C(=O)O)N1C=Nc2c(c(c(s2)C)c3
    ccccc3)C1=O; CC[CH](N1C=Nc2sc(C)c(c3cccc
    c3)c2C1=O)C(O)=O; O=C(O)C(CC)N1C=Nc2sc(C
    )c(c2C1=O)c1ccccc1; CC[C@@H](N1C=Nc2sc(C
    )c(c3ccccc3)c2C1=O)C(O)=O    		 (2R)-2-(6-methyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-3(4H)-yl)butanoic acid
    41768
    WFP
    ZINC000000113771    		 0 C9 H9 F2 N O2 InChI=1S/C9H9F2NO2/c10-6-
    1-5(2-7(11)4-6)3-8(12)9(1
    3)14/h1-2,4,8H,3,12H2,(H,
    13,14)/t8-/m0/s1;
    QFGMPXZFCIHYIR-QMMMGPOBSA-N    		 N[C@@H](Cc1cc(F)cc(F)c1)C(O)=O; c1c(cc(c
    c1F)F)C[C@@H](C(=O)O)N; N[CH](Cc1cc(F)cc
    (F)c1)C(O)=O; c1c(cc(cc1F)F)CC(C(=O)O)N    		 3,5-difluoro-L-phenylalanine
    41769
    WFQ    		 2 C23 H25 N7 O3 InChI=1S/C23H25N7O3/c1-13
    (2)33-20-15(19(31)26-16-6
    -25-30-7-14(3)5-24-18(16)
    30)8-29-9-17(27-21(29)28-
    20)23-10-22(4,11-23)32-12
    -23/h5-9,13H,10-12H2,1-4H
    3,(H,26,31)/t22-,23-;
    DEQCXGYERMCXNL-YHBQERECSA-N    		 CC(C)Oc1nc2nc(cn2cc1C(=O)Nc3cnn4cc(C)cnc
    34)C56COC(C)(C5)C6; Cc1cnc2c(cnn2c1)NC(=
    O)c3cn4cc(nc4nc3OC(C)C)C56CC(C5)(OC6)C;
    Cc1cn2ncc(NC(=O)c3cn4cc(nc4nc3OC(C)C)C34
    CC(C)(C3)OC4)c2nc1    		 (4S)-2-[(1R,4s)-1-methyl-2-oxabicyclo[2.1.1]hexan-4-yl]-N-[(8S)-6-methylpyrazolo[1,5-a]pyrimidin-3-yl]-7-[(propan-2-yl)oxy]imidazo[1,2-a]pyrimidine-6-carboxamide
    41770
    WFR
    ZINC000203554445    		 2 C24 H30 N3 O9 P InChI=1S/C24H30N3O9P/c1-6
    -24(5)20(29)18(35-22(24)2
    7-13-12-19(28)25-23(27)31
    )14-33-37(32,36-17-10-8-7
    -9-11-17)26-16(4)21(30)34
    -15(2)3/h1,7-13,15-16,18,
    20,22,29H,14H2,2-5H3,(H,2
    6,32)(H,25,28,31)/t16-,18
    +,20+,22+,24+,37-/m0/s1;
    HVOMZYITEDRMBB-XSZHHMMYSA-N    		 CC(C)OC(=O)C(C)NP(=O)(OCC1C(C(C(O1)N2C=C
    C(=O)NC2=O)(C)C#C)O)Oc3ccccc3; CC(C)OC(=
    O)[C@H](C)N[P@](=O)(OC[C@H]1O[C@@H](N2C=
    CC(=O)NC2=O)[C@](C)(C#C)[C@@H]1O)Oc3cccc
    c3; C[C@@H](C(=O)OC(C)C)N[P@](=O)(OC[C@@
    H]1[C@H]([C@@]([C@@H](O1)N2C=CC(=O)NC2=O
    )(C)C#C)O)Oc3ccccc3; CC(C)OC(=O)[CH](C)N
    [P](=O)(OC[CH]1O[CH](N2C=CC(=O)NC2=O)[C]
    (C)(C#C)[CH]1O)Oc3ccccc3; CC(C)OC(=O)C(C
    )NP(=O)(Oc1ccccc1)OCC1OC(N2C=CC(=O)NC2=O
    )C(C)(C#C)C1O    		 propan-2-yl (2S)-2-{[(S)-{[(2R,3S,4R,5R)-5-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-4-ethynyl-3-hydroxy-4-methyloxolan-2-yl]methoxy}(phenoxy)phosphoryl]amino}propanoate (non-preferred name)
    41771
    WFS
    CHEMBL4868831    		 1 C23 H22 Br N5 O4 InChI=1S/C23H22BrN5O4/c1-
    11-14-5-7-29(21(14)27-10-
    26-11)22-18(30)23(31)6-4-
    17(19(23)33-22)32-13-3-2-
    12-8-15(24)20(25)28-16(12
    )9-13/h2-3,5,7-10,17-19,2
    2,30-31H,4,6H2,1H3,(H2,25
    ,28)/t17-,18-,19+,22+,23-
    /m0/s1;
    IXRBJOUYPQNPBC-UYIBTEFRSA-N    		 Cc1c2ccn(c2ncn1)C3C(C4(CCC(C4O3)Oc5ccc6c
    c(c(nc6c5)N)Br)O)O; Nc6c(cc5ccc(OC1CCC2(
    C(O)C(OC12)n4c3c(c(ncn3)C)cc4)O)cc5n6)Br
    ; Cc1ncnc2n(ccc12)[C@@H]3O[C@@H]4[C@H](C
    C[C@]4(O)[C@H]3O)Oc5ccc6cc(Br)c(N)nc6c5;
    Cc1c2ccn(c2ncn1)[C@H]3[C@@H]([C@]4(CC[C
    @@H]([C@H]4O3)Oc5ccc6cc(c(nc6c5)N)Br)O)O
    ; Cc1ncnc2n(ccc12)[CH]3O[CH]4[CH](CC[C]4
    (O)[CH]3O)Oc5ccc6cc(Br)c(N)nc6c5    		 (2R,3R,3aS,6S,6aR)-6-[(2-amino-3-bromoquinolin-7-yl)oxy]-2-(4-methyl-7H-pyrrolo[2,3-d]pyrimidin-7-yl)hexahydro-3aH-cyclopenta[b]furan-3,3a-diol
    41772
    WFT    		 2 C25 H29 N5 O S InChI=1S/C25H29N5OS/c1-14
    -2-9-21-22(26)23(32-25(21
    )27-14)24(31)29-17-5-3-16
    -11-20(8-4-15(16)10-17)30
    -12-18-6-7-19(13-30)28-18
    /h2,4,8-9,11,17-19,28H,3,
    5-7,10,12-13,26H2,1H3,(H,
    29,31)/t17-,18-,19+/m0/s1;
    UZKKSCQGVUDMFY-GBESFXJTSA-N    		 Cc1ccc2c(c(sc2n1)C(=O)NC3CCc4cc(ccc4C3)N
    5CC6CCC(C5)N6)N; Cc1ccc2c(c(sc2n1)C(=O)N
    [C@H]3CCc4cc(ccc4C3)N5C[C@H]6CC[C@@H](C5
    )N6)N; Cc1ccc2c(N)c(sc2n1)C(=O)N[CH]3CCc
    4cc(ccc4C3)N5C[CH]6CC[CH](C5)N6; Cc1ccc2
    c(N)c(sc2n1)C(=O)N[C@H]3CCc4cc(ccc4C3)N5
    C[C@@H]6CC[C@H](C5)N6    		 3-azanyl-N-[(2S)-6-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-1,2,3,4-tetrahydronaphthalen-2-yl]-6-methyl-thieno[2,3-b]pyridine-2-carboxamide
    41773
    WFU    		 2 C15 H21 N6 O10 P InChI=1S/C15H21N6O10P/c16
    -12-9-13(18-4-17-12)21(5-
    19-9)14-11(25)10(24)7(31-
    14)3-30-32(28,29)20-6(15(
    26)27)1-2-8(22)23/h4-7,10
    -11,14,24-25H,1-3H2,(H,22
    ,23)(H,26,27)(H2,16,17,18
    )(H2,20,28,29)/t6-,7+,10+
    ,11+,14+/m0/s1;
    CKTPKDBUYLAONN-LTOLZBHSSA-N    		 Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(=
    O)N[C@@H](CCC(O)=O)C(O)=O)[C@@H](O)[C@H]
    3O; Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(
    =O)N[CH](CCC(O)=O)C(O)=O)[CH](O)[CH]3O;
    O=C(O)C(CCC(=O)O)NP(=O)(O)OCC1OC(n2cnc3c
    (N)ncnc32)C(O)C1O; c1nc(c2c(n1)n(cn2)C3C
    (C(C(O3)COP(=O)(NC(CCC(=O)O)C(=O)O)O)O)O
    )N; c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H
    ]([C@H](O3)COP(=O)(N[C@@H](CCC(=O)O)C(=O
    )O)O)O)O)N    		 (2S)-2-{[(S)-{[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl]amino}pentanedioic acid (non-preferred name);
    Glutamyl-5'-O-adenosine phosphoramidate
    41774
    WFV
    CHEMBL4861625    		 1 C24 H23 F3 N6 O2 InChI=1S/C24H23F3N6O2/c25
    -14-4-10(5-17-12(14)6-15(
    26)21(28)32-17)3-11-1-2-2
    4(35)13(11)7-18(20(24)34)
    33-8-16(27)19-22(29)30-9-
    31-23(19)33/h4-6,8-9,11,1
    3,18,20,34-35H,1-3,7H2,(H
    2,28,32)(H2,29,30,31)/t11
    -,13+,18+,20-,24+/m0/s1;
    WPRNOFYKKDCQPH-KFDHBNDTSA-N    		 Nc1nc2cc(C[C@@H]3CC[C@]4(O)[C@@H](O)[C@@
    H](C[C@H]34)n5cc(F)c6c(N)ncnc56)cc(F)c2c
    c1F; c1c(cc(c2c1nc(c(c2)F)N)F)CC3CCC4(C3
    CC(C4O)n5cc(c6c5ncnc6N)F)O; Nc1nc2cc(C[C
    H]3CC[C]4(O)[CH](O)[CH](C[CH]34)n5cc(F)c
    6c(N)ncnc56)cc(F)c2cc1F; n1cnc2c(c1N)c(c
    n2C3CC4C(CCC4(C3O)O)Cc5cc6c(c(c5)F)cc(c(
    n6)N)F)F; c1c(cc(c2c1nc(c(c2)F)N)F)C[C@@
    H]3CC[C@]4([C@@H]3C[C@H]([C@@H]4O)n5cc(c
    6c5ncnc6N)F)O    		 (1S,2R,3aR,4S,6aR)-4-[(2-amino-3,5-difluoroquinolin-7-yl)methyl]-2-(4-amino-5-fluoro-7H-pyrrolo[2,3-d]pyrimidin-7-yl)hexahydropentalene-1,6a(1H)-diol
    41775
    WFW    		 1 C24 H26 N8 O5 InChI=1S/C24H26N8O5/c1-24
    (2,31-23(36)37-12-14-6-4-
    3-5-7-14)22-29-16(17(33)2
    1(35)30-22)20(34)26-9-11-
    32-10-8-15-18(25)27-13-28
    -19(15)32/h3-8,10,13,33H,
    9,11-12H2,1-2H3,(H,26,34)
    (H,31,36)(H2,25,27,28)(H,
    29,30,35);
    NCRFYYQIIFPHLD-UHFFFAOYSA-N    		 CC(C)(C1=NC(=O)C(=C(N1)C(=O)NCCn2ccc3c2n
    cnc3N)O)NC(=O)OCc4ccccc4; CC(C)(NC(=O)OC
    c1ccccc1)C2=NC(=O)C(=C(N2)C(=O)NCCn3ccc4
    c(N)ncnc34)O; O=C(OCc1ccccc1)NC(C)(C)C1=
    NC(=O)C(O)=C(N1)C(=O)NCCn1ccc2c(N)ncnc21    		 benzyl [2-(6-{[2-(4-amino-7H-pyrrolo[2,3-d]pyrimidin-7-yl)ethyl]carbamoyl}-5-hydroxy-4-oxo-1,4-dihydropyrimidin-2-yl)propan-2-yl]carbamate
    41776
    WFX    		 1 C20 H19 F2 N3 O5 S InChI=1S/C20H19F2N3O5S/c2
    1-20(22)5-3-11-13(7-20)31
    -18(14(11)17-23-15(25-30-
    17)9-1-2-9)24-16(26)10-4-
    6-29-8-12(10)19(27)28/h9H
    ,1-8H2,(H,24,26)(H,27,28);
    LVHQJWJYCWGAMI-UHFFFAOYSA-N    		 C1CC(Cc2c1c(c(s2)NC(=O)C3=C(COCC3)C(=O)O
    )c4nc(no4)C5CC5)(F)F; O=C(O)C=1COCCC=1C(
    =O)Nc1sc2CC(F)(F)CCc2c1c1nc(no1)C1CC1; O
    C(=O)C1=C(CCOC1)C(=O)Nc2sc3CC(F)(F)CCc3c
    2c4onc(n4)C5CC5    		 4-{[(3M)-3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-6,6-difluoro-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl}-5,6-dihydro-2H-pyran-3-carboxylic acid
    41777
    WFY
    CHEMBL4778578    		 1 C15 H18 Cl F N4 O InChI=1S/C15H18ClFN4O/c1-
    8-6-21(9(2)15(17)3-4-19-7
    -15)14-12(8)10(16)5-11(20
    -14)13(18)22/h5-6,9,19H,3
    -4,7H2,1-2H3,(H2,18,22)/t
    9-,15-/m0/s1;
    HDYFVAJZXGMYBL-VFZGTOFNSA-N    		 Cc1cn(c2c1c(cc(n2)C(=O)N)Cl)C(C)C3(CCNC3
    )F; C[CH](n1cc(C)c2c(Cl)cc(nc12)C(N)=O)[
    C]3(F)CCNC3; Clc1cc(C(=O)N)nc2c1c(C)cn2C
    (C)C3(CNCC3)F; Cc1cn(c2c1c(cc(n2)C(=O)N)
    Cl)[C@@H](C)[C@@]3(CCNC3)F; C[C@H](n1cc(
    C)c2c(Cl)cc(nc12)C(N)=O)[C@]3(F)CCNC3    		 4-chloro-1-{(1S)-1-[(3S)-3-fluoropyrrolidin-3-yl]ethyl}-3-methyl-1H-pyrrolo[2,3-b]pyridine-6-carboxamide
    41778
    WFZ    		 0 C16 H12 N4 O4 S2 InChI=1S/C16H12N4O4S2/c1-
    7(17)13-19-10(5-25-13)12-
    8(15(21)22)3-4-9(18-12)14
    -20-11(6-26-14)16(23)24-2
    /h3-6H,1,17H2,2H3,(H,21,2
    2);
    FUUBBTGWWUXAJF-UHFFFAOYSA-N    		 COC(=O)c1csc(n1)c2ccc(c(n2)c3csc(n3)C(=C
    )N)C(=O)O; COC(=O)c1csc(n1)c2ccc(C(O)=O)
    c(n2)c3csc(n3)C(N)=C    		 2-[2-(1-azanylethenyl)-1,3-thiazol-4-yl]-6-(4-methoxycarbonyl-1,3-thiazol-2-yl)pyridine-3-carboxylic acid
    41779
    WG0
    CHEMBL4787328
    ZINC000114744785    		 0 C19 H17 Cl N4 O2 S InChI=1S/C19H17ClN4O2S/c1
    -9-10(2)27-19-16(9)17(12-
    4-6-13(20)7-5-12)21-14(8-
    15(25)26)18-23-22-11(3)24
    (18)19/h4-7,14H,8H2,1-3H3
    ,(H,25,26)/t14-/m0/s1;
    LJOSBOOJFIRCSO-AWEZNQCLSA-N    		 Cc1c(sc-2c1C(=NC(c3n2c(nn3)C)CC(=O)O)c4c
    cc(cc4)Cl)C; O=C(O)CC1N=C(c2ccc(Cl)cc2)c
    2c(C)c(C)sc2n2c(C)nnc21; Cc1sc2n3c(C)nnc
    3[C@H](CC(O)=O)N=C(c4ccc(Cl)cc4)c2c1C; C
    c1c(sc-2c1C(=N[C@H](c3n2c(nn3)C)CC(=O)O)
    c4ccc(cc4)Cl)C; Cc1sc2n3c(C)nnc3[CH](CC(
    O)=O)N=C(c4ccc(Cl)cc4)c2c1C    		 [(6S,10P)-4-(4-chlorophenyl)-2,3,9-trimethyl-6H-thieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepin-6-yl]acetic acid
    41780
    WG1
    CHEMBL4446357    		 1 C20 H27 F2 N5 O4 S InChI=1S/C20H27F2N5O4S/c1
    -20(29)7-3-4-15(20)27-17-
    12(10-14(16(21)22)18(27)2
    8)11-23-19(25-17)24-13-5-
    8-26(9-6-13)32(2,30)31/h1
    0-11,13,15-16,29H,3-9H2,1
    -2H3,(H,23,24,25)/t15-,20
    -/m1/s1;
    QIEKHLDZKRQLLN-FOIQADDNSA-N    		 CC1(CCCC1N2c3c(cnc(n3)NC4CCN(CC4)S(=O)(=
    O)C)C=C(C2=O)C(F)F)O; C[C]1(O)CCC[CH]1N2
    C(=O)C(=Cc3cnc(NC4CCN(CC4)[S](C)(=O)=O)n
    c23)C(F)F; C[C@]1(CCC[C@H]1N2c3c(cnc(n3)
    NC4CCN(CC4)S(=O)(=O)C)C=C(C2=O)C(F)F)O;
    C[C@@]1(O)CCC[C@H]1N2C(=O)C(=Cc3cnc(NC4C
    CN(CC4)[S](C)(=O)=O)nc23)C(F)F; c2nc(NC1
    CCN(CC1)S(C)(=O)=O)nc3c2C=C(C(N3C4CCCC4(
    C)O)=O)C(F)F    		 6-(difluoromethyl)-8-[(1R,2R)-2-hydroxy-2-methylcyclopentyl]-2-{[1-(methylsulfonyl)piperidin-4-yl]amino}pyrido[2,3-d]pyrimidin-7(8H)-one
    41781
    WG3    		 1 C18 H17 N3 O4 InChI=1S/C18H17N3O4/c22-1
    6(11-5-3-6-12(11)18(23)24
    )19-14-7-2-1-4-13(14)17-2
    0-15(21-25-17)10-8-9-10/h
    1-2,4,7,10H,3,5-6,8-9H2,(
    H,19,22)(H,23,24);
    TZPBRECIFDSTLA-UHFFFAOYSA-N    		 c1ccc(c(c1)c2nc(no2)C3CC3)NC(=O)C4=C(CCC
    4)C(=O)O; O=C(O)C=1CCCC=1C(=O)Nc1ccccc1c
    1nc(no1)C1CC1; OC(=O)C1=C(CCC1)C(=O)Nc2c
    cccc2c3onc(n3)C4CC4    		 2-{[(2M)-2-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)phenyl]carbamoyl}cyclopent-1-ene-1-carboxylic acid
    41782
    WG4    		 8 C20 H25 N7 O S InChI=1S/C20H25N7OS/c1-14
    -9-17(24-18-21-5-8-27(14)
    18)26-7-4-20(13-26)3-6-25
    (12-20)11-16-10-22-19(29-
    16)23-15(2)28/h5,8-10H,3-
    4,6-7,11-13H2,1-2H3,(H,22
    ,23,28)/t20-/m0/s1;
    RJDUUKXZMXIWIE-FQEVSTJZSA-N    		 Cc1cc(nc2n1ccn2)N3CC[C@@]4(C3)CCN(C4)Cc5
    cnc(s5)NC(=O)C; CC(=O)Nc1sc(cn1)CN5CCC2(
    CN(CC2)c4cc(C)n3ccnc3n4)C5; CC(=O)Nc1sc(
    CN2CC[C@]3(CCN(C3)c4cc(C)n5ccnc5n4)C2)cn
    1; CC(=O)Nc1sc(CN2CC[C]3(CCN(C3)c4cc(C)n
    5ccnc5n4)C2)cn1; Cc1cc(nc2n1ccn2)N3CCC4(
    C3)CCN(C4)Cc5cnc(s5)NC(=O)C    		 N-(5-{[(5S)-7-(5-methylimidazo[1,2-a]pyrimidin-7-yl)-2,7-diazaspiro[4.4]nonan-2-yl]methyl}-1,3-thiazol-2-yl)acetamide
    41783
    WG5    		 2 C18 H10 F3 N O3 S2 InChI=1S/C18H10F3NO3S2/c1
    9-18(20,21)12-2-1-3-13(9-
    12)22-15(23)14(27-17(22)2
    6)8-10-4-6-11(7-5-10)16(2
    4)25/h1-9H,(H,24,25)/b14-
    8-;
    JIMHYXZZCWVCMI-ZSOIEALJSA-N    		 c1cc(cc(c1)N2C(=O)C(=Cc3ccc(cc3)C(=O)O)S
    C2=S)C(F)(F)F; c1cc(cc(c1)N2C(=O)/C(=C/c
    3ccc(cc3)C(=O)O)/SC2=S)C(F)(F)F; OC(=O)c
    1ccc(cc1)C=C2SC(=S)N(C2=O)c3cccc(c3)C(F)
    (F)F; OC(=O)c1ccc(cc1)\C=C\2SC(=S)N(C\2=
    O)c3cccc(c3)C(F)(F)F; S=C1S\C(=C/c2ccc(c
    c2)C(=O)O)C(=O)N1c1cccc(c1)C(F)(F)F    		 4-[(Z)-{(3M)-4-oxo-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-5-ylidene}methyl]benzoic acid
    41784
    WG6
    CHEMBL1259059
    DB08934
    ZINC000100074252    		 2 C22 H29 F N3 O9 P InChI=1S/C22H29FN3O9P/c1-
    13(2)33-19(29)14(3)25-36(
    31,35-15-8-6-5-7-9-15)32-
    12-16-18(28)22(4,23)20(34
    -16)26-11-10-17(27)24-21(
    26)30/h5-11,13-14,16,18,2
    0,28H,12H2,1-4H3,(H,25,31
    )(H,24,27,30)/t14-,16+,18
    +,20+,22+,36-/m0/s1;
    TTZHDVOVKQGIBA-IQWMDFIBSA-N    		 C[C@@H](C(=O)OC(C)C)N[P@](=O)(OC[C@@H]1[
    C@H]([C@@]([C@@H](O1)N2C=CC(=O)NC2=O)(C)
    F)O)Oc3ccccc3; CC(C)OC(=O)C(C)NP(=O)(OCC
    1C(C(C(O1)N2C=CC(=O)NC2=O)(C)F)O)Oc3cccc
    c3; CC(C)OC(=O)[CH](C)N[P](=O)(OC[CH]1O[
    CH](N2C=CC(=O)NC2=O)[C](C)(F)[CH]1O)Oc3c
    cccc3; CC(C)OC(=O)[C@H](C)N[P@](=O)(OC[C
    @H]1O[C@@H](N2C=CC(=O)NC2=O)[C@](C)(F)[C
    @@H]1O)Oc3ccccc3; CC(C)OC(=O)C(C)NP(=O)(
    Oc1ccccc1)OCC1OC(N2C=CC(=O)NC2=O)C(C)(F)
    C1O    		 Sofosbuvir
    41785
    WG7
    CHEMBL2414703
    ZINC000096282369    		 1 C10 H15 N4 O4 P InChI=1S/C10H15N4O4P/c15-
    10-9-8(13-6-14-10)7(5-12-
    9)4-11-2-1-3-19(16,17)18/
    h5-6,11-12H,1-4H2,(H,13,1
    4,15)(H2,16,17,18);
    BYPYXSLOGVUHEY-UHFFFAOYSA-N    		 C(CCNCc2cnc1C(NC=Nc12)=O)P(O)(O)=O; c1c(
    c2c([nH]1)C(=O)NC=N2)CNCCCP(=O)(O)O; O[P
    ](O)(=O)CCCNCc1c[nH]c2C(=O)NC=Nc12    		 (3-{[(4-oxo-4,5-dihydro-3H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]amino}propyl)phosphonic acid
    41786
    WG8
    CHEMBL3427183
    ZINC000263620855    		 2 C13 H10 N2 O3 S InChI=1S/C13H10N2O3S/c16-
    10-3-1-2-7-4-5-8(14-11(7)
    10)12-15-9(6-19-12)13(17)
    18/h1-5,9,16H,6H2,(H,17,1
    8)/t9-/m1/s1;
    ORCRDPGEVSKAFA-SECBINFHSA-N    		 OC(=O)[C@H]1CSC(=N1)c2ccc3cccc(O)c3n2; c
    1cc2ccc(nc2c(c1)O)C3=NC(CS3)C(=O)O; c1cc
    2ccc(nc2c(c1)O)C3=N[C@H](CS3)C(=O)O; O=C
    (O)C1N=C(SC1)c2nc3c(cc2)cccc3O; OC(=O)[C
    H]1CSC(=N1)c2ccc3cccc(O)c3n2    		 (4S)-2-(8-hydroxyquinolin-2-yl)-4,5-dihydro-1,3-thiazole-4-carboxylic acid
    41787
    WGA
    ZINC000279562157    		 0 C11 H15 F N2 O InChI=1S/C11H15FN2O/c1-11
    (2)7-14(6-9(11)15)10-8(12
    )4-3-5-13-10/h3-5,9,15H,6
    -7H2,1-2H3/t9-/m1/s1;
    UEGVWHVSUHDHHI-SECBINFHSA-N    		 CC1(C)CN(C[C@H]1O)c2ncccc2F; c2ccnc(N1CC
    (C(C)(C1)C)O)c2F; CC1(CN(CC1O)c2c(cccn2)
    F)C; CC1(CN(C[C@H]1O)c2c(cccn2)F)C; CC1(
    C)CN(C[CH]1O)c2ncccc2F    		 (3S)-1-(3-fluoropyridin-2-yl)-4,4-dimethylpyrrolidin-3-ol
    41788
    WGB    		 0 C10 H13 N2 O4 InChI=1S/C10H13N2O4/c1-11
    -9(10(13)14)6-7-2-4-8(5-3
    -7)12(15)16/h2-5,9,11H,6H
    2,1H3,(H,13,14)(H,15,16)/
    q-1/t9-/m0/s1;
    WJFGDHYNMQDFBH-VIFPVBQESA-N    		 CNC(Cc1ccc(cc1)[N-](=O)O)C(=O)O; CN[CH](
    Cc1ccc(cc1)[N-](O)=O)C(O)=O; CN[C@@H](Cc
    1ccc(cc1)[N-](O)=O)C(O)=O; CN[C@@H](Cc1c
    cc(cc1)[N-](=O)O)C(=O)O    		 (2~{S})-2-(methylamino)-3-[4-[oxidanyl(oxidanylidene)-$l^{4}-azanyl]phenyl]propanoic acid
    41789
    WGD
    ZINC000238856200    		 5 C10 H16 F N3 S InChI=1S/C10H16FN3S/c1-7-
    13-9(6-15-7)5-14-4-8(11)2
    -10(14)3-12/h6,8,10H,2-5,
    12H2,1H3/t8-,10-/m0/s1;
    VIPXLPYFNQHHKS-WPRPVWTQSA-N    		 n1c(C)scc1CN2CC(F)CC2CN; Cc1nc(cs1)CN2CC
    (CC2CN)F; Cc1scc(CN2C[CH](F)C[CH]2CN)n1;
    Cc1scc(CN2C[C@@H](F)C[C@H]2CN)n1; Cc1nc
    (cs1)CN2C[C@H](C[C@H]2CN)F    		 1-{(2S,4S)-4-fluoro-1-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrrolidin-2-yl}methanamine
    41790
    WGE    		 1 C24 H33 N3 O5 InChI=1S/C24H33N3O5/c28-1
    4-19(12-18-8-11-25-21(18)
    29)26-22(30)20-13-24(9-4-
    5-10-24)16-27(20)23(31)32
    -15-17-6-2-1-3-7-17/h1-3,
    6-7,18-20,28H,4-5,8-16H2,
    (H,25,29)(H,26,30)/t18-,1
    9-,20-/m0/s1;
    UPLVOZIJJKLXEQ-UFYCRDLUSA-N    		 c1ccc(cc1)COC(=O)N2CC3(CCCC3)C[C@H]2C(=O
    )N[C@@H](C[C@@H]4CCNC4=O)CO; OC[CH](C[CH
    ]1CCNC1=O)NC(=O)[CH]2CC3(CCCC3)CN2C(=O)O
    Cc4ccccc4; OC[C@H](C[C@@H]1CCNC1=O)NC(=O
    )[C@@H]2CC3(CCCC3)CN2C(=O)OCc4ccccc4; O=
    C1NCCC1CC(CO)NC(=O)C1CC2(CCCC2)CN1C(=O)O
    Cc1ccccc1; c1ccc(cc1)COC(=O)N2CC3(CCCC3)
    CC2C(=O)NC(CC4CCNC4=O)CO    		 benzyl (3S)-3-({(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}carbamoyl)-2-azaspiro[4.4]nonane-2-carboxylate
    41791
    WGF    		 3 C26 H29 F2 N7 O3 InChI=1S/C26H29F2N7O3/c1-
    4-21(36)33-11-15(9-16(33)
    12-38-3)35-26(30-2)22(25(
    29)37)19(32-35)8-7-17-18(
    27)10-20-24(23(17)28)31-1
    3-34(20)14-5-6-14/h10,13-
    16,30H,4-6,9,11-12H2,1-3H
    3,(H2,29,37)/t15-,16+/m0/
    s1;
    RRMTYWXBLAOFBY-JKSUJKDBSA-N    		 CCC(=O)N1C[C@H](C[C@@H]1COC)n2c(c(c(n2)C
    #Cc3c(cc4c(c3F)ncn4C5CC5)F)C(=O)N)NC; CC
    C(=O)N1CC(CC1COC)n1nc(C#Cc2c(F)cc3n(cnc3
    c2F)C2CC2)c(c1NC)C(N)=O; CCC(=O)N1C[CH](
    C[CH]1COC)n2nc(C#Cc3c(F)cc4n(cnc4c3F)C5C
    C5)c(C(N)=O)c2NC; CCC(=O)N1C[C@H](C[C@@H
    ]1COC)n2nc(C#Cc3c(F)cc4n(cnc4c3F)C5CC5)c
    (C(N)=O)c2NC; CCC(=O)N1CC(CC1COC)n2c(c(c
    (n2)C#Cc3c(cc4c(c3F)ncn4C5CC5)F)C(=O)N)N
    C    		 3-[(1-cyclopropyl-4,6-difluoro-1H-benzimidazol-5-yl)ethynyl]-1-[(3R,5R)-5-(methoxymethyl)-1-propanoylpyrrolidin-3-yl]-5-(methylamino)-1H-pyrazole-4-carboxamide;
    KIN-3248
    41792
    WGG
    CHEMBL3337869    		 2 C17 H15 N3 O3 InChI=1S/C17H15N3O3/c1-23
    -12-6-4-5-11(9-12)10-18-1
    7(22)15-19-14-8-3-2-7-13(
    14)16(21)20-15/h2-9H,10H2
    ,1H3,(H,18,22)(H,19,20,21
    );
    AARSEFXVCWMMKV-UHFFFAOYSA-N    		 COc1cccc(CNC(=O)C2=Nc3ccccc3C(=O)N2)c1;
    COc1cccc(c1)CNC(=O)C2=Nc3ccccc3C(=O)N2;
    O=C(C2=Nc1c(cccc1)C(=O)N2)NCc3cccc(OC)c3    		 N-(3-methoxybenzyl)-4-oxo-3,4-dihydroquinazoline-2-carboxamide
    41793
    WGH    		 2 C17 H11 I3 O3 InChI=1S/C17H11I3O3/c1-2-
    12-15(14-9(18)4-3-5-13(14
    )23-12)16(21)8-6-10(19)17
    (22)11(20)7-8/h3-7,22H,2H
    2,1H3;
    CIPAOTDUDSOTHT-UHFFFAOYSA-N    		 CCc1oc2cccc(I)c2c1C(=O)c3cc(I)c(O)c(I)c3
    ; CCc1c(c2c(o1)cccc2I)C(=O)c3cc(c(c(c3)I
    )O)I    		 [3,5-bis(iodanyl)-4-oxidanyl-phenyl]-(2-ethyl-4-iodanyl-1-benzofuran-3-yl)methanone
    41794
    WGI    		 1 C25 H35 N3 O5 InChI=1S/C25H35N3O5/c29-1
    5-20(13-19-9-12-26-22(19)
    30)27-23(31)21-14-25(10-5
    -2-6-11-25)17-28(21)24(32
    )33-16-18-7-3-1-4-8-18/h1
    ,3-4,7-8,19-21,29H,2,5-6,
    9-17H2,(H,26,30)(H,27,31)
    /t19-,20-,21-/m0/s1;
    FJAFSQQJWASIET-ACRUOGEOSA-N    		 O=C1NCCC1CC(CO)NC(=O)C1CC2(CCCCC2)CN1C(=
    O)OCc1ccccc1; c1ccc(cc1)COC(=O)N2CC3(CCC
    CC3)CC2C(=O)NC(CC4CCNC4=O)CO; OC[CH](C[C
    H]1CCNC1=O)NC(=O)[CH]2CC3(CCCCC3)CN2C(=O
    )OCc4ccccc4; OC[C@H](C[C@@H]1CCNC1=O)NC(
    =O)[C@@H]2CC3(CCCCC3)CN2C(=O)OCc4ccccc4;
    c1ccc(cc1)COC(=O)N2CC3(CCCCC3)C[C@H]2C(
    =O)N[C@@H](C[C@@H]4CCNC4=O)CO    		 benzyl (3S)-3-({(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}carbamoyl)-2-azaspiro[4.5]decane-2-carboxylate
    41795
    WGJ    		 2 C17 H10 Cl2 I2 O3 InChI=1S/C17H10Cl2I2O3/c1
    -2-12-14(13-8(18)3-4-9(19
    )17(13)24-12)15(22)7-5-10
    (20)16(23)11(21)6-7/h3-6,
    23H,2H2,1H3;
    IRLOWOFOTVYBRR-UHFFFAOYSA-N    		 CCc1oc2c(Cl)ccc(Cl)c2c1C(=O)c3cc(I)c(O)c
    (I)c3; CCc1c(c2c(ccc(c2o1)Cl)Cl)C(=O)c3c
    c(c(c(c3)I)O)I    		 [4,7-bis(chloranyl)-2-ethyl-1-benzofuran-3-yl]-[3,5-bis(iodanyl)-4-oxidanyl-phenyl]methanone
    41796
    WGK
    ZINC000016671363    		 1 C20 H26 N2 O4 InChI=1S/C20H26N2O4/c1-5-
    26-20(23)14-6-8-22(9-7-14
    )18-10-13(2)19-16(21-18)1
    1-15(24-3)12-17(19)25-4/h
    10-12,14H,5-9H2,1-4H3;
    QMSAXOQPCCJWDP-UHFFFAOYSA-N    		 CCOC(=O)C1CCN(CC1)c2cc(c3c(n2)cc(cc3OC)O
    C)C; O=C(OCC)C1CCN(CC1)c1nc2cc(OC)cc(OC)
    c2c(C)c1; CCOC(=O)C1CCN(CC1)c2cc(C)c3c(O
    C)cc(OC)cc3n2    		 ethyl 1-(5,7-dimethoxy-4-methylquinolin-2-yl)piperidine-4-carboxylate
    41797
    WGL    		 2 C12 H18 N2 O2 S InChI=1S/C12H18N2O2S/c1-2
    -17-12-13-10(15)8-11(16)1
    4(12)9-6-4-3-5-7-9/h9H,2-
    8H2,1H3;
    NOSDCGFVVOLULR-UHFFFAOYSA-N    		 CCSC1=NC(=O)CC(=O)N1C2CCCCC2; CCSC1=NC(=
    O)CC(=O)N1C1CCCCC1    		 1-cyclohexyl-2-(ethylsulfanyl)pyrimidine-4,6(1H,5H)-dione
    41798
    WGM
    ZINC000279562157    		 2 C11 H15 F N2 O InChI=1S/C11H15FN2O/c1-11
    (2)7-14(6-9(11)15)10-8(12
    )4-3-5-13-10/h3-5,9,15H,6
    -7H2,1-2H3/t9-/m1/s1;
    UEGVWHVSUHDHHI-SECBINFHSA-N    		 CC1(CN(C[C@@H]1O)c2c(cccn2)F)C; CC1(CN(C
    C1O)c2c(cccn2)F)C; n1cccc(c1N2CC(O)C(C)(
    C2)C)F; CC1(C)CN(C[CH]1O)c2ncccc2F; CC1(
    C)CN(C[C@@H]1O)c2ncccc2F    		 (3S)-1-(3-fluoropyridin-2-yl)-4,4-dimethylpyrrolidin-3-ol
    41799
    WGN    		 1 C17 H34 O2 S InChI=1S/C17H34O2S/c1-4-5
    -6-7-8-9-10-11-12-13-14-2
    0-16(3)15(2)17(18)19/h15-
    16H,4-14H2,1-3H3,(H,18,19
    )/t15-,16-/m1/s1;
    YKCSGXHNGYGGRC-HZPDHXFCSA-N    		 CCCCCCCCCCCCSC(C)C(C)C(=O)O; CCCCCCCCCCC
    CS[CH](C)[CH](C)C(O)=O; CCCCCCCCCCCCS[C@
    H](C)[C@@H](C)C(=O)O; CCCCCCCCCCCCS[C@H]
    (C)[C@@H](C)C(O)=O    		 (2S,3R)-3-dodecylsulfanyl-2-methyl-butanoic acid
    41800
    WGO    		 2 C24 H36 F N3 O9 S InChI=1S/C24H36FN3O9S/c1-
    14(2)11-18(28-23(32)36-13
    -24(3,4)37-17-7-5-16(25)6
    -8-17)21(30)27-19(22(31)3
    8(33,34)35)12-15-9-10-26-
    20(15)29/h5-8,14-15,18-19
    ,22,31H,9-13H2,1-4H3,(H,2
    6,29)(H,27,30)(H,28,32)(H
    ,33,34,35)/t15-,18-,19-,2
    2+/m0/s1;
    QTWROJFQZPJPGQ-SXTKRDDTSA-N    		 CC(C)CC(NC(=O)OCC(C)(C)Oc1ccc(F)cc1)C(=O
    )NC(CC1CCNC1=O)C(O)S(=O)(=O)O; CC(C)C[CH
    ](NC(=O)OCC(C)(C)Oc1ccc(F)cc1)C(=O)N[CH]
    (C[CH]2CCNC2=O)[CH](O)[S](O)(=O)=O; CC(C
    )C[C@H](NC(=O)OCC(C)(C)Oc1ccc(F)cc1)C(=O
    )N[C@@H](C[C@@H]2CCNC2=O)[C@H](O)[S](O)(
    =O)=O; CC(C)CC(C(=O)NC(CC1CCNC1=O)C(O)S(
    =O)(=O)O)NC(=O)OCC(C)(C)Oc2ccc(cc2)F; CC
    (C)C[C@@H](C(=O)N[C@@H](C[C@@H]1CCNC1=O)
    [C@H](O)S(=O)(=O)O)NC(=O)OCC(C)(C)Oc2ccc
    (cc2)F    		 N~2~-{[2-(4-fluorophenoxy)-2-methylpropoxy]carbonyl}-N-{(1R,2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]-1-sulfanylpropan-2-yl}-L-leucinamide
    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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