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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
    41201
    VZF    		 1 C20 H28 N6 O4 InChI=1S/C20H28N6O4/c1-13
    (2)26-18-16(22-20(26)29)1
    7(21-12-14-4-6-15(30-3)7-
    5-14)23-19(24-18)25(8-10-
    27)9-11-28/h4-7,13,27-28H
    ,8-12H2,1-3H3,(H,22,29)(H
    ,21,23,24);
    PNROCVKVRSRTPH-UHFFFAOYSA-N    		 CC(C)N1c2c(c(nc(n2)N(CCO)CCO)NCc3ccc(cc3
    )OC)NC1=O; COc1ccc(CNc2nc(nc3N(C(C)C)C(=
    O)Nc23)N(CCO)CCO)cc1    		 2-[bis(2-hydroxyethyl)amino]-6-[(4-methoxyphenyl)methylamino]-9-propan-2-yl-7~{H}-purin-8-one
    41202
    VZG
    CHEMBL4803775    		 2 C24 H26 N8 O4 InChI=1S/C24H26N8O4/c1-25
    -23(34)20-18(12-19(30-31-
    20)27-22(33)13-8-9-13)26-
    16-7-5-6-14(21(16)36-4)15
    -10-11-17(29-28-15)24(35)
    32(2)3/h5-7,10-13H,8-9H2,
    1-4H3,(H,25,34)(H2,26,27,
    30,33);
    YRGAWFHWYYVABX-UHFFFAOYSA-N    		 C(c2c(cc(NC(C1CC1)=O)nn2)Nc3c(c(ccc3)c4c
    cc(nn4)C(=O)N(C)C)OC)(NC)=O; CNC(=O)c1c(
    cc(nn1)NC(=O)C2CC2)Nc3cccc(c3OC)c4ccc(nn
    4)C(=O)N(C)C; CNC(=O)c1nnc(NC(=O)C2CC2)c
    c1Nc3cccc(c4ccc(nn4)C(=O)N(C)C)c3OC    		 6-[(cyclopropanecarbonyl)amino]-4-({3-[6-(dimethylcarbamoyl)pyridazin-3-yl]-2-methoxyphenyl}amino)-N-methylpyridazine-3-carboxamide
    41203
    VZH
    CHEMBL3932992
    ZINC000000336924    		 1 C9 H11 N O2 InChI=1S/C9H11NO2/c1-10-9
    (11)7-3-5-8(12-2)6-4-7/h3
    -6H,1-2H3,(H,10,11);
    SIOAPROKUUGJAQ-UHFFFAOYSA-N    		 CNC(=O)c1ccc(OC)cc1; CNC(=O)c1ccc(cc1)OC
    ; COc1ccc(cc1)C(=O)NC    		 4-methoxy-N-methylbenzamide
    41204
    VZI    		 6 C26 H20 N4 O5 InChI=1S/C26H20N4O5/c31-2
    2-12-17(10-11-24(22)34-20
    -7-2-1-3-8-20)15-30-16-19
    (28-29-30)14-27-25(32)21-
    13-18-6-4-5-9-23(18)35-26
    (21)33/h1-13,16,31H,14-15
    H2,(H,27,32);
    VYCONRDQVKDCGH-UHFFFAOYSA-N    		 Oc1cc(Cn2cc(CNC(=O)C3=Cc4ccccc4OC3=O)nn2
    )ccc1Oc5ccccc5; c1ccc(cc1)Oc2ccc(cc2O)Cn
    3cc(nn3)CNC(=O)C4=Cc5ccccc5OC4=O    		 2-oxidanylidene-~{N}-[[1-[(3-oxidanyl-4-phenoxy-phenyl)methyl]-1,2,3-triazol-4-yl]methyl]chromene-3-carboxamide
    41205
    VZJ
    CHEMBL4804058    		 2 C21 H21 N7 O3 InChI=1S/C21H21N7O3/c1-22
    -21(30)17-15(11-16(27-28-
    17)26-20(29)12-7-8-12)25-
    14-6-3-5-13(18(14)31-2)19
    -23-9-4-10-24-19/h3-6,9-1
    2H,7-8H2,1-2H3,(H,22,30)(
    H2,25,26,27,29);
    XPHMHCUYKWFASJ-UHFFFAOYSA-N    		 CNC(=O)c1c(cc(nn1)NC(=O)C2CC2)Nc3cccc(c3
    OC)c4ncccn4; COc3c(Nc2c(nnc(NC(C1CC1)=O)
    c2)C(NC)=O)cccc3c4ncccn4; CNC(=O)c1nnc(N
    C(=O)C2CC2)cc1Nc3cccc(c3OC)c4ncccn4    		 6-[(cyclopropanecarbonyl)amino]-4-{[2-methoxy-3-(pyrimidin-2-yl)phenyl]amino}-N-methylpyridazine-3-carboxamide
    41206
    VZK    		 3 C20 H21 N2 InChI=1S/C20H21N2/c1-21(2
    )20-9-8-18-14-17(6-7-19(1
    8)15-20)5-4-16-10-12-22(3
    )13-11-16/h4-15H,1-3H3/q+
    1;
    LJEHGRUCASFWGC-UHFFFAOYSA-N    		 CN(C)c1ccc2cc(C=Cc3cc[n+](C)cc3)ccc2c1;
    C[n+]1ccc(cc1)/C=C/c2ccc3cc(ccc3c2)N(C)C
    ; C[n+]1ccc(cc1)C=Cc2ccc3cc(ccc3c2)N(C)C
    ; CN(C)c1ccc2cc(\C=C\c3cc[n+](C)cc3)ccc2
    c1    		 ~{N},~{N}-dimethyl-6-[(~{E})-2-(1-methylpyridin-1-ium-4-yl)ethenyl]naphthalen-2-amine
    41207
    VZL
    CHEMBL4540918    		 1 C12 H15 N3 O InChI=1S/C12H15N3O/c1-9-4
    -3-7-15-8-11(14-12(9)15)5
    -6-13-10(2)16/h3-4,7-8H,5
    -6H2,1-2H3,(H,13,16);
    YAUPVPHLZDGKRJ-UHFFFAOYSA-N    		 Cc1cccn2c1nc(c2)CCNC(=O)C; CC(=O)NCCc1cn
    2cccc(C)c2n1    		 N-{2-[(4R)-8-methylimidazo[1,2-a]pyridin-2-yl]ethyl}acetamide
    41208
    VZM
    CHEMBL1580797
    ZINC000000157953    		 4 C11 H11 N3 O2 S InChI=1S/C11H11N3O2S/c1-1
    6-9-5-4-8(7-12-9)13-11(15
    )14-10-3-2-6-17-10/h2-7H,
    1H3,(H2,13,14,15);
    QQTNSKDCQAMODS-UHFFFAOYSA-N    		 COc1ccc(NC(=O)Nc2sccc2)cn1; N(c1cccs1)C(
    =O)Nc2cnc(cc2)OC; COc1ccc(cn1)NC(=O)Nc2c
    ccs2    		 N-(6-methoxypyridin-3-yl)-N'-thiophen-2-ylurea
    41209
    VZN    		 4 C14 H14 N2 O5 InChI=1S/C14H14N2O5/c1-10
    -13(17)6-3-7-14(10)20-8-1
    1-4-2-5-12(15-11)9-21-16(
    18)19/h2-7,17H,8-9H2,1H3;
    HATXSLFGYGTJIL-UHFFFAOYSA-N    		 Cc1c(cccc1OCc2cccc(n2)CO[N+](=O)[O-])O;
    Cc1c(O)cccc1OCc2cccc(CO[N+]([O-])=O)n2;
    Oc1cccc(OCc2cccc(CO[N+]([O-])=O)n2)c1C    		 {6-[(3-hydroxy-2-methylphenoxy)methyl]pyridin-2-yl}methyl nitrate
    41210
    VZO    		 2 C27 H34 N8 O3 InChI=1S/C27H34N8O3/c1-18
    (2)35-16-21(27(37)32-25-1
    2-22(29-5-10-38-4)20(13-2
    8)14-30-25)26-24(35)11-19
    (23(17-36)31-26)15-34-8-6
    -33(3)7-9-34/h11-12,14,16
    -18H,5-10,15H2,1-4H3,(H2,
    29,30,32,37);
    JOGBCZWNFGWQHB-UHFFFAOYSA-N    		 CC(C)n1cc(c2c1cc(c(n2)C=O)CN3CCN(CC3)C)C
    (=O)Nc4cc(c(cn4)C#N)NCCOC; COCCNc1cc(NC(
    =O)c2cn(C(C)C)c3cc(CN4CCN(C)CC4)c(C=O)nc
    23)ncc1C#N    		 N-[5-cyano-4-(2-methoxyethylamino)pyridin-2-yl]-5-methanoyl-6-[(4-methylpiperazin-1-yl)methyl]-1-propan-2-yl-pyrrolo[3,2-b]pyridine-3-carboxamide
    41211
    VZP
    ZINC000042838879    		 4 C9 H18 N2 O3 S InChI=1S/C9H18N2O3S/c1-7(
    2)10-9(12)11(3)8-4-5-15(1
    3,14)6-8/h7-8H,4-6H2,1-3H
    3,(H,10,12)/t8-/m1/s1;
    RMWFRPZNASSVCZ-MRVPVSSYSA-N    		 CC(C)NC(=O)N(C)C1CCS(=O)(=O)C1; CC(C)NC(
    =O)N(C)[C@@H]1CC[S](=O)(=O)C1; N(C1CCS(C
    1)(=O)=O)(C(=O)NC(C)C)C; CC(C)NC(=O)N(C)
    [CH]1CC[S](=O)(=O)C1; CC(C)NC(=O)N(C)[C@
    @H]1CCS(=O)(=O)C1    		 N-[(3R)-1,1-dioxo-1lambda~6~-thiolan-3-yl]-N-methyl-N'-propan-2-ylurea
    41212
    VZQ
    ZINC000002572859    		 1 C10 H10 O4 InChI=1S/C10H10O4/c1-7(11
    )14-6-8-2-4-9(5-3-8)10(12
    )13/h2-5H,6H2,1H3,(H,12,1
    3);
    DLMONAQGOXNQGP-UHFFFAOYSA-N    		 CC(=O)OCc1ccc(cc1)C(O)=O; CC(=O)OCc1ccc(
    cc1)C(=O)O; O=C(O)c1ccc(COC(C)=O)cc1    		 4-[(acetyloxy)methyl]benzoic acid
    41213
    VZR    		 4 C26 H21 N3 O5 InChI=1S/C26H21N3O5/c1-17
    -11-26(31)34-25-13-21(8-9
    -22(17)25)32-16-19-15-29(
    28-27-19)14-18-7-10-24(23
    (30)12-18)33-20-5-3-2-4-6
    -20/h2-13,15,30H,14,16H2,
    1H3;
    ZRIHXCXHNUJXDW-UHFFFAOYSA-N    		 CC1=CC(=O)Oc2cc(OCc3cn(Cc4ccc(Oc5ccccc5)
    c(O)c4)nn3)ccc12; CC1=CC(=O)Oc2c1ccc(c2)
    OCc3cn(nn3)Cc4ccc(c(c4)O)Oc5ccccc5    		 4-methyl-7-[[1-[(3-oxidanyl-4-phenoxy-phenyl)methyl]-1,2,3-triazol-4-yl]methoxy]chromen-2-one
    41214
    VZS
    CHEMBL1490395
    ZINC000000611720    		 8 C11 H13 N5 O2 InChI=1S/C11H13N5O2/c1-8-
    3-4-10(18-2)9(5-8)14-11(1
    7)15-16-6-12-13-7-16/h3-7
    H,1-2H3,(H2,14,15,17);
    WMVVWYCMGLIOCC-UHFFFAOYSA-N    		 Cc1ccc(c(c1)NC(=O)Nn2cnnc2)OC; N(n1cnnc1
    )C(=O)Nc2cc(C)ccc2OC; COc1ccc(C)cc1NC(=O
    )Nn2cnnc2    		 N-(2-methoxy-5-methylphenyl)-N'-4H-1,2,4-triazol-4-ylurea
    41215
    VZT    		 1 C29 H33 F2 N3 O5 InChI=1S/C29H33F2N3O5/c1-
    29(2)22-14-34(24(23(22)29
    )27(37)33-21(15-35)13-18-
    11-12-32-26(18)36)28(38)3
    9-25(16-3-7-19(30)8-4-16)
    17-5-9-20(31)10-6-17/h3-1
    0,18,21-25,35H,11-15H2,1-
    2H3,(H,32,36)(H,33,37)/t1
    8-,21+,22-,23-,24-/m0/s1;
    VEVIPXKCWNADLF-GXWFBMCDSA-N    		 CC1(C2C1C(N(C2)C(=O)OC(c3ccc(cc3)F)c4ccc
    (cc4)F)C(=O)NC(CC5CCNC5=O)CO)C; O=C1NCCC
    1CC(CO)NC(=O)C1C2C(CN1C(=O)OC(c1ccc(F)cc
    1)c1ccc(F)cc1)C2(C)C; CC1([C@@H]2[C@H]1[
    C@H](N(C2)C(=O)OC(c3ccc(cc3)F)c4ccc(cc4)
    F)C(=O)N[C@@H](C[C@@H]5CCNC5=O)CO)C; CC1
    (C)[CH]2CN([CH]([CH]12)C(=O)N[CH](CO)C[C
    H]3CCNC3=O)C(=O)OC(c4ccc(F)cc4)c5ccc(F)c
    c5; CC1(C)[C@H]2CN([C@@H]([C@@H]12)C(=O)
    N[C@H](CO)C[C@@H]3CCNC3=O)C(=O)OC(c4ccc(
    F)cc4)c5ccc(F)cc5    		 bis(4-fluorophenyl)methyl (1R,2S,5R)-2-({(2R)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}carbamoyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-3-carboxylate
    41216
    VZU
    ZINC000020374335    		 1 C10 H14 N2 O2 InChI=1S/C10H14N2O2/c1-3-
    14-10(13)12(2)9-6-4-8(11)
    5-7-9/h4-7H,3,11H2,1-2H3;
    LEIXYDVFMCKKLG-UHFFFAOYSA-N    		 CCOC(=O)N(C)c1ccc(cc1)N; Nc1ccc(cc1)N(C)
    C(=O)OCC; CCOC(=O)N(C)c1ccc(N)cc1    		 ethyl (4-aminophenyl)methylcarbamate
    41217
    VZV
    CHEMBL2315843
    ZINC000095594044    		 2 C29 H32 Cl2 N4 O2 S InChI=1S/C29H32Cl2N4O2S/c
    1-17(2)23-24(27(37)34-16-
    6-7-22(34)26(36)33(4)5)38
    -28-32-29(3,19-10-14-21(3
    1)15-11-19)25(35(23)28)18
    -8-12-20(30)13-9-18/h8-15
    ,17,22,25H,6-7,16H2,1-5H3
    /t22-,25+,29-/m0/s1;
    BWUMOCARMRPCIP-HQQGYVGFSA-N    		 CC(C)C1=C(SC2=N[C@](C)([C@H](N12)c3ccc(C
    l)cc3)c4ccc(Cl)cc4)C(=O)N5CCC[C@H]5C(=O)
    N(C)C; CC(C)C1=C(SC2=N[C@@]([C@H](N12)c3
    ccc(cc3)Cl)(C)c4ccc(cc4)Cl)C(=O)N5CCC[C@
    H]5C(=O)N(C)C; O=C(N(C)C)C5N(C(=O)C=3SC4
    =NC(c1ccc(Cl)cc1)(C(c2ccc(Cl)cc2)N4C=3C(
    C)C)C)CCC5; CC(C)C1=C(SC2=N[C](C)([CH](N
    12)c3ccc(Cl)cc3)c4ccc(Cl)cc4)C(=O)N5CCC[
    CH]5C(=O)N(C)C; CC(C)C1=C(SC2=NC(C(N12)c
    3ccc(cc3)Cl)(C)c4ccc(cc4)Cl)C(=O)N5CCCC5
    C(=O)N(C)C    		 1-{[(5R,6S)-5,6-bis(4-chlorophenyl)-6-methyl-3-(propan-2-yl)-5,6-dihydroimidazo[2,1-b][1,3]thiazol-2-yl]carbonyl}-N,N-dimethyl-L-prolinamide
    41218
    VZW    		 1 C24 H23 F N4 O6 S InChI=1S/C24H23FN4O6S/c25
    -19-11-17-20(29(15-3-4-15
    )13-18(22(17)30)24(32)33)
    12-21(19)27-7-9-28(10-8-2
    7)23(31)14-1-5-16(6-2-14)
    36(26,34)35/h1-2,5-6,11-1
    3,15H,3-4,7-10H2,(H,32,33
    )(H2,26,34,35);
    NFIHVLQCZFRQQT-UHFFFAOYSA-N    		 c1cc(ccc1C(=O)N2CCN(CC2)c3cc4c(cc3F)C(=O
    )C(=CN4C5CC5)C(=O)O)S(=O)(=O)N; N[S](=O)
    (=O)c1ccc(cc1)C(=O)N2CCN(CC2)c3cc4N(C=C(
    C(O)=O)C(=O)c4cc3F)C5CC5    		 1-cyclopropyl-6-fluoranyl-4-oxidanylidene-7-[4-(4-sulfamoylphenyl)carbonylpiperazin-1-yl]quinoline-3-carboxylic acid
    41219
    VZX    		 0 C31 H28 N4 InChI=1S/C31H28N4/c1(10-2
    0-32-30-22-12-2-6-16-26(2
    2)34-27-17-7-3-13-23(27)3
    0)11-21-33-31-24-14-4-8-1
    8-28(24)35-29-19-9-5-15-2
    5(29)31/h2-9,12-19H,1,10-
    11,20-21H2,(H,32,34)(H,33
    ,35);
    ZDZDJUSBDOZJNB-UHFFFAOYSA-N    		 C(CCNc1c2ccccc2nc3ccccc13)CCNc4c5ccccc5n
    c6ccccc46; c1ccc2c(c1)c(c3ccccc3n2)NCCCC
    CNc4c5ccccc5nc6c4cccc6    		 ~{N},~{N}'-di(acridin-9-yl)pentane-1,5-diamine
    41220
    VZY
    CHEMBL456202
    ZINC000000083665    		 3 C10 H11 N O3 InChI=1S/C10H11NO3/c1-7-3
    -2-4-8(5-7)10(14)11-6-9(1
    2)13/h2-5H,6H2,1H3,(H,11,
    14)(H,12,13);
    YKAKNMHEIJUKEX-UHFFFAOYSA-N    		 c1c(cc(cc1)C)C(NCC(O)=O)=O; Cc1cccc(c1)C
    (=O)NCC(=O)O; Cc1cccc(c1)C(=O)NCC(O)=O    		 N-(3-methylbenzene-1-carbonyl)glycine
    41221
    VZZ
    DB08712
    ZINC000053683316    		 2 C12 H22 O4 S InChI=1S/C12H22O4S/c13-11
    (14)9-7-5-3-1-2-4-6-8-10-
    16-12(15)17/h1-10H2,(H,13
    ,14)(H,15,17);
    XSZQJZYGKSSUAF-UHFFFAOYSA-N    		 O=C(OCCCCCCCCCCC(=O)O)S; C(CCCCCOC(=O)S)
    CCCCC(=O)O; OC(=O)CCCCCCCCCCOC(S)=O    		 11-[(MERCAPTOCARBONYL)OXY]UNDECANOIC ACID
    41222
    W    		 0 W InChI=1S/W/q+6;
    FZFRVZDLZISPFJ-UHFFFAOYSA-N    		 [W+6] TUNGSTEN ION
    41223
    W00
    CHEMBL5306118
    ZINC000000137314    		 1 C10 H11 F N2 O2 S InChI=1S/C10H11FN2O2S/c11
    -7-1-3-8(4-2-7)13-10(15)6
    -16-5-9(12)14/h1-4H,5-6H2
    ,(H2,12,14)(H,13,15);
    XIWFXWLWDYFVFK-UHFFFAOYSA-N    		 NC(=O)CSCC(=O)Nc1ccc(F)cc1; O=C(Nc1ccc(F
    )cc1)CSCC(N)=O; c1cc(ccc1NC(=O)CSCC(=O)N
    )F    		 2-[(2-amino-2-oxoethyl)sulfanyl]-N-(4-fluorophenyl)acetamide
    41224
    W01
    CHEMBL82304
    DB08713
    ZINC000003590249    		 1 C17 H21 N5 O2 InChI=1S/C17H21N5O2/c1-11
    -8-14(17-18-21-22(4)19-17
    )9-12(2)16(11)23-7-5-6-15
    -10-13(3)20-24-15/h8-10H,
    5-7H2,1-4H3;
    RVZKQTQAFHEOKT-UHFFFAOYSA-N    		 Cc1cc(cc(c1OCCCc2cc(no2)C)C)c3nnn(n3)C;
    n1n(nnc1c3cc(c(OCCCc2onc(c2)C)c(c3)C)C)C
    ; Cn1nnc(n1)c2cc(C)c(OCCCc3onc(C)c3)c(C)
    c2    		 2,6-DIMETHYL-1-(3-[3-METHYL-5-ISOXAZOLYL]-PROPANYL)-4-[2N-METHYL-2H-TETRAZOL-5-YL]-PHENOL;
    WIN61209
    41225
    W02
    DB08714
    ZINC000006521985    		 1 C17 H21 N5 O2 InChI=1S/C17H21N5O2/c1-11
    -8-15(22-19-14(4)18-21-22
    )9-12(2)17(11)23-7-5-6-16
    -10-13(3)20-24-16/h8-10H,
    5-7H2,1-4H3;
    DRCNRTRGWUYJBH-UHFFFAOYSA-N    		 Cc1cc(cc(c1OCCCc2cc(no2)C)C)n3nc(nn3)C;
    n1c(nnn1c3cc(c(OCCCc2onc(c2)C)c(c3)C)C)C
    ; Cc1cc(CCCOc2c(C)cc(cc2C)n3nnc(C)n3)on1    		 2,6-DIMETHYL-1-(3-[3-METHYL-5-ISOXAZOLYL]-PROPANYL)-4-[4-METHYL-2H-TETRAZOL-2-YL]-PHENOL;
    WIN68934
    41226
    W03
    DB08715
    ZINC000006521984    		 1 C19 H22 N2 O3 InChI=1S/C19H22N2O3/c1-12
    -8-16(18-11-23-15(4)20-18
    )9-13(2)19(12)22-7-5-6-17
    -10-14(3)21-24-17/h8-11H,
    5-7H2,1-4H3;
    SLPKYEWAKMNCPT-UHFFFAOYSA-N    		 o1cc(nc1C)c3cc(c(OCCCc2onc(c2)C)c(c3)C)C
    ; Cc1occ(n1)c2cc(C)c(OCCCc3onc(C)c3)c(C)
    c2; Cc1cc(cc(c1OCCCc2cc(no2)C)C)c3coc(n3
    )C    		 2,6-DIMETHYL-1-(3-[3-METHYL-5-ISOXAZOLYL]-PROPANYL)-4-[2-METHYL-4-ISOXAZOLYL]-PHENOL;
    WIN65099
    41227
    W04
    CHEMBL4528458
    ZINC000019844240    		 1 C9 H13 N3 O InChI=1S/C9H13N3O/c1-7-3-
    4-11-8(5-7)12-9(13)6-10-2
    /h3-5,10H,6H2,1-2H3,(H,11
    ,12,13);
    MKMXMYQLOQBORD-UHFFFAOYSA-N    		 Cc1ccnc(c1)NC(=O)CNC; N(C(=O)CNC)c1cc(cc
    n1)C; CNCC(=O)Nc1cc(C)ccn1    		 N~2~-methyl-N-(4-methylpyridin-2-yl)glycinamide
    41228
    W05
    ZINC000016051595    		 2 C12 H21 N3 O6 S InChI=1S/C12H21N3O6S/c1-6
    (11(18)19)14-10(17)8(5-22
    )15-9(16)4-2-3-7(13)12(20
    )21/h6-8,22H,2-5,13H2,1H3
    ,(H,14,17)(H,15,16)(H,18,
    19)(H,20,21)/t6-,7+,8+/m1
    /s1;
    SYXVLKYCLDJBRU-CSMHCCOUSA-N    		 O=C(NC(C(=O)O)C)C(NC(=O)CCCC(C(=O)O)N)CS
    ; C[CH](NC(=O)[CH](CS)NC(=O)CCC[CH](N)C(
    O)=O)C(O)=O; C[C@H](C(=O)O)NC(=O)[C@H](C
    S)NC(=O)CCC[C@@H](C(=O)O)N; C[C@@H](NC(=
    O)[C@H](CS)NC(=O)CCC[C@H](N)C(O)=O)C(O)=
    O; CC(C(=O)O)NC(=O)C(CS)NC(=O)CCCC(C(=O)
    O)N    		 DELTA-(L-ALPHA-AMINOADIPOYL)-L-CYSTEINYL-D-ALANINE
    41229
    W06
    ZINC000584905736    		 4 C17 H11 F11 N2 O3 InChI=1S/C17H11F11N2O3/c1
    8-13(19,14(20,21)15(22,23
    )16(24,25)17(26,27)28)12(
    33)30-10(11(31)32)5-7-6-2
    9-9-4-2-1-3-8(7)9/h1-4,6,
    10,29H,5H2,(H,30,33)(H,31
    ,32)/t10-/m0/s1;
    HOHTXGBLBJYLPP-JTQLQIEISA-N    		 c1ccc2c(c1)c(c[nH]2)CC(C(=O)O)NC(=O)C(C(
    C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F; OC(=O)
    [C@H](Cc1c[nH]c2ccccc12)NC(=O)C(F)(F)C(F
    )(F)C(F)(F)C(F)(F)C(F)(F)F; OC(=O)[CH](C
    c1c[nH]c2ccccc12)NC(=O)C(F)(F)C(F)(F)C(F
    )(F)C(F)(F)C(F)(F)F; c1ccc2c(c1)c(c[nH]2
    )C[C@@H](C(=O)O)NC(=O)C(C(C(C(C(F)(F)F)(
    F)F)(F)F)(F)F)(F)F    		 (2~{S})-3-(1~{H}-indol-3-yl)-2-[2,2,3,3,4,4,5,5,6,6,6-undecakis(fluoranyl)hexanoylamino]propanoic acid
    41230
    W07
    ZINC000095920962    		 1 C24 H34 O5 InChI=1S/C24H34O5/c1-23(2
    ,3)22(27)16-29-21-12-8-18
    (9-13-21)24(4,5)17-6-10-2
    0(11-7-17)28-15-19(26)14-
    25/h6-13,19,22,25-27H,14-
    16H2,1-5H3/t19-,22-/m0/s1;
    NSXHQTLHHLJUGK-UGKGYDQZSA-N    		 O(c1ccc(cc1)C(c2ccc(OCC(O)C(C)(C)C)cc2)(
    C)C)CC(O)CO; CC(C)(C)C(COc1ccc(cc1)C(C)(
    C)c2ccc(cc2)OCC(CO)O)O; CC(C)(C)[CH](O)C
    Oc1ccc(cc1)C(C)(C)c2ccc(OC[CH](O)CO)cc2;
    CC(C)(C)[C@@H](O)COc1ccc(cc1)C(C)(C)c2c
    cc(OC[C@@H](O)CO)cc2; CC(C)(C)[C@H](COc1
    ccc(cc1)C(C)(C)c2ccc(cc2)OC[C@H](CO)O)O    		 (2S)-3-{4-[2-(4-{[(2R)-2-hydroxy-3,3-dimethylbutyl]oxy}phenyl)propan-2-yl]phenoxy}propane-1,2-diol
    41231
    W08
    CHEMBL5282296
    ZINC000257299025    		 1 C16 H23 N7 O4 InChI=1S/C16H23N7O4/c1-22
    -4-2-8(3-5-22)21-15(26)12
    -10(24)11(25)16(27-12)23-
    7-20-9-13(17)18-6-19-14(9
    )23/h6-8,10-12,16,24-25H,
    2-5H2,1H3,(H,21,26)(H2,17
    ,18,19)/t10-,11+,12-,16+/
    m0/s1;
    ROJYDYHGBJZLCS-MEQWQQMJSA-N    		 CN1CCC(CC1)NC(=O)C2C(C(C(O2)n3cnc4c3ncnc
    4N)O)O; CN1CCC(CC1)NC(=O)[CH]2O[CH]([CH]
    (O)[CH]2O)n3cnc4c(N)ncnc34; CN1CCC(CC1)N
    C(=O)[C@H]2O[C@H]([C@H](O)[C@@H]2O)n3cnc
    4c(N)ncnc34; CN1CCC(CC1)NC(=O)[C@@H]2[C@
    H]([C@H]([C@@H](O2)n3cnc4c3ncnc4N)O)O    		 (2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-N-(1-methylpiperidin-4-yl)-3,4-bis(oxidanyl)oxolane-2-carboxamide;
    (2S,3S,4R,5R)-5-(6-Amino-9H-purin-9-yl)-3,4-dihydroxy-N-(1-methyl-4-piperidinyl)tetrahydro-2-furancarboxamide;
    (2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-N-(1-methylpiperidin-4-yl)oxolane-2-carboxamide
    41232
    W09
    ZINC000219081702    		 2 C20 H11 F17 N2 O3 InChI=1S/C20H11F17N2O3/c2
    1-13(22,12(42)39-10(11(40
    )41)5-7-6-38-9-4-2-1-3-8(
    7)9)14(23,24)15(25,26)16(
    27,28)17(29,30)18(31,32)1
    9(33,34)20(35,36)37/h1-4,
    6,10,38H,5H2,(H,39,42)(H,
    40,41)/t10-/m0/s1;
    HXHWGNOIRHNHBC-JTQLQIEISA-N    		 c1ccc2c(c1)c(c[nH]2)CC(C(=O)O)NC(=O)C(C(
    C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(
    F)F)(F)F)(F)F; OC(=O)[C@H](Cc1c[nH]c2ccc
    cc12)NC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C
    (F)(F)C(F)(F)C(F)(F)C(F)(F)F; FC(F)(F)C(
    F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)
    C(F)(F)C(=O)NC(C(=O)O)Cc2c1ccccc1nc2; c1
    ccc2c(c1)c(c[nH]2)C[C@@H](C(=O)O)NC(=O)C
    (C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)
    F)(F)F)(F)F)(F)F; OC(=O)[CH](Cc1c[nH]c2c
    cccc12)NC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F
    )C(F)(F)C(F)(F)C(F)(F)C(F)(F)F    		 N-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononanoyl)-L-tryptophan
    41233
    W0A
    ZINC000000200671    		 4 C12 H15 N3 O InChI=1S/C12H15N3O/c1-2-5
    -12(16)13-8-11-14-9-6-3-4
    -7-10(9)15-11/h3-4,6-7H,2
    ,5,8H2,1H3,(H,13,16)(H,14
    ,15);
    MXDONONSXPZRMO-UHFFFAOYSA-N    		 n1c(CNC(=O)CCC)nc2c1cccc2; CCCC(=O)NCc1[
    nH]c2ccccc2n1    		 N-[(1H-benzimidazol-2-yl)methyl]butanamide
    41234
    W0B    		 1 C29 H35 N3 O5 InChI=1S/C29H35N3O5/c1-29
    (2)22-16-32(24(23(22)29)2
    7(35)31-21(17-33)15-20-13
    -14-30-26(20)34)28(36)37-
    25(18-9-5-3-6-10-18)19-11
    -7-4-8-12-19/h3-12,20-25,
    33H,13-17H2,1-2H3,(H,30,3
    4)(H,31,35)/t20-,21+,22-,
    23-,24-/m0/s1;
    CAVDSRURIWFJKC-HTUFRPJOSA-N    		 CC1(C)[CH]2CN([CH]([CH]12)C(=O)N[CH](CO)
    C[CH]3CCNC3=O)C(=O)OC(c4ccccc4)c5ccccc5;
    CC1(C)[C@H]2CN([C@@H]([C@@H]12)C(=O)N[C
    @H](CO)C[C@@H]3CCNC3=O)C(=O)OC(c4ccccc4)
    c5ccccc5; O=C1NCCC1CC(CO)NC(=O)C1C2C(CN1
    C(=O)OC(c1ccccc1)c1ccccc1)C2(C)C; CC1(C2
    C1C(N(C2)C(=O)OC(c3ccccc3)c4ccccc4)C(=O)
    NC(CC5CCNC5=O)CO)C; CC1([C@@H]2[C@H]1[C@
    H](N(C2)C(=O)OC(c3ccccc3)c4ccccc4)C(=O)N
    [C@@H](C[C@@H]5CCNC5=O)CO)C    		 diphenylmethyl (1R,2S,5R)-2-({(2R)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}carbamoyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-3-carboxylate
    41235
    W0C
    ZINC000044889802    		 1 C11 H17 N3 O InChI=1S/C11H17N3O/c1-3-9
    (4-2)13-11(15)14-10-6-5-7
    -12-8-10/h5-9H,3-4H2,1-2H
    3,(H2,13,14,15);
    AVWZCVALHDIHNF-UHFFFAOYSA-N    		 O=C(Nc1cccnc1)NC(CC)CC; CCC(CC)NC(=O)Nc1
    cccnc1    		 N-(pentan-3-yl)-N'-(pyridin-3-yl)urea
    41236
    W0D
    CHEMBL1904688
    ZINC000000508336    		 7 C13 H11 N3 O2 InChI=1S/C13H11N3O2/c17-1
    3(11-6-3-7-18-11)14-8-12-
    15-9-4-1-2-5-10(9)16-12/h
    1-7H,8H2,(H,14,17)(H,15,1
    6);
    WFEIYWNIMQWEHE-UHFFFAOYSA-N    		 n2c(CNC(=O)c1ccco1)nc3ccccc23; c1ccc2c(c
    1)[nH]c(n2)CNC(=O)c3ccco3; O=C(NCc1[nH]c
    2ccccc2n1)c3occc3    		 N-[(1H-benzimidazol-2-yl)methyl]furan-2-carboxamide
    41237
    W0E    		 0 C7 H9 N O InChI=1S/C7H9NO/c1-5-2-6(
    8)4-7(9)3-5/h2-4,9H,8H2,1
    H3;
    NCUABBHFJSFKOJ-UHFFFAOYSA-N    		 Cc1cc(cc(c1)O)N; Cc1cc(N)cc(O)c1 3-azanyl-5-methyl-phenol
    41238
    W0F    		 24 C11 H18 N5 O14 P3 InChI=1S/C11H18N5O14P3/c1
    -26-7-4(2-27-32(22,23)30-
    33(24,25)29-31(19,20)21)2
    8-10(6(7)17)16-3-13-5-8(1
    6)14-11(12)15-9(5)18/h3-4
    ,6-7,10,17H,2H2,1H3,(H,22
    ,23)(H,24,25)(H2,19,20,21
    )(H3,12,14,15,18)/t4-,6-,
    7-,10+/m0/s1;
    OHOBECDATGAGJW-SXVXDFOESA-N    		 CO[CH]1[CH](O)[CH](O[CH]1CO[P](O)(=O)O[P
    ](O)(=O)O[P](O)(O)=O)n2cnc3C(=O)N=C(N)Nc
    23; COC1C(OC(C1O)n2cnc3c2NC(=NC3=O)N)COP
    (=O)(O)OP(=O)(O)OP(=O)(O)O; CO[C@H]1[C@@
    H](O[C@H]([C@H]1O)n2cnc3c2NC(=NC3=O)N)CO
    P(=O)(O)OP(=O)(O)OP(=O)(O)O; CO[C@@H]1[C
    @H](O)[C@@H](O[C@H]1CO[P](O)(=O)O[P](O)(
    =O)O[P](O)(O)=O)n2cnc3C(=O)N=C(N)Nc23    		 [[(2~{S},3~{R},4~{S},5~{R})-5-(2-azanyl-6-oxidanylidene-3~{H}-purin-9-yl)-3-methoxy-4-oxidanyl-oxolan-2-yl]methoxy-oxidanyl-phosphoryl] phosphono hydrogen phosphate
    41239
    W0G
    ZINC000049647671    		 3 C11 H13 F N2 O InChI=1S/C11H13FN2O/c1-13
    -9-6-7-14(11(9)15)10-5-3-
    2-4-8(10)12/h2-5,9,13H,6-
    7H2,1H3/t9-/m1/s1;
    LXSCPIWTZCIAIQ-SECBINFHSA-N    		 N1(C(C(CC1)NC)=O)c2ccccc2F; CNC1CCN(C1=O
    )c2ccccc2F; CN[CH]1CCN(C1=O)c2ccccc2F; C
    N[C@@H]1CCN(C1=O)c2ccccc2F    		 (3R)-1-(2-fluorophenyl)-3-(methylamino)pyrrolidin-2-one
    41240
    W0H
    ZINC000019935044    		 1 C11 H14 F N O3 InChI=1S/C11H14FNO3/c1-15
    -7-6-13-11(14)8-16-10-4-2
    -9(12)3-5-10/h2-5H,6-8H2,
    1H3,(H,13,14);
    KQIHDBIHUIVIAI-UHFFFAOYSA-N    		 COCCNC(=O)COc1ccc(F)cc1; COCCNC(=O)COc1c
    cc(cc1)F    		 2-(4-fluorophenoxy)-N-(2-methoxyethyl)acetamide
    41241
    W0I
    ZINC000221482572    		 8 C18 H21 F O2 InChI=1S/C18H21FO2/c1-2-3
    -4-6-9-14-12-17(20)18(13-
    16(14)19)21-15-10-7-5-8-1
    1-15/h5,7-8,10-13,20H,2-4
    ,6,9H2,1H3;
    GYPLPHKUBOKVOJ-UHFFFAOYSA-N    		 Fc2cc(Oc1ccccc1)c(O)cc2CCCCCC; CCCCCCc1c
    c(c(cc1F)Oc2ccccc2)O; CCCCCCc1cc(O)c(Oc2
    ccccc2)cc1F    		 4-fluoro-5-hexyl-2-phenoxyphenol
    41242
    W0J
    ZINC000053205008    		 4 C10 H16 N4 InChI=1S/C10H16N4/c1-11-9
    -4-3-7-14(8-9)10-5-2-6-12
    -13-10/h2,5-6,9,11H,3-4,7
    -8H2,1H3/t9-/m1/s1;
    QLSDWIHANVSIEK-SECBINFHSA-N    		 N1(CCCC(C1)NC)c2nnccc2; CNC1CCCN(C1)c2cc
    cnn2; CN[CH]1CCCN(C1)c2cccnn2; CN[C@@H]1
    CCCN(C1)c2cccnn2    		 (3R)-N-methyl-1-(pyridazin-3-yl)piperidin-3-amine
    41243
    W0K    		 1 C4 H9 N O S InChI=1S/C4H9NOS/c1-4(6)5
    -2-3-7/h7H,2-3H2,1H3,(H,5
    ,6);
    AXFZADXWLMXITO-UHFFFAOYSA-N    		 CC(=O)NCCS ~{N}-(2-sulfanylethyl)ethanamide
    41244
    W0L    		 1 C29 H33 Cl2 N3 O4 InChI=1S/C29H33Cl2N3O4/c1
    -29(2)22-14-34(25(24(22)2
    9)27(37)33-21(15-35)13-18
    -11-12-32-26(18)36)28(38)
    23(16-3-7-19(30)8-4-16)17
    -5-9-20(31)10-6-17/h3-10,
    18,21-25,35H,11-15H2,1-2H
    3,(H,32,36)(H,33,37)/t18-
    ,21-,22-,24-,25-/m0/s1;
    LQZGOZHGFUYGDK-WSHBUQBJSA-N    		 CC1(C)C2C(C(=O)NC(CC3CCNC3=O)CO)N(CC21)C
    (=O)C(c1ccc(Cl)cc1)c1ccc(Cl)cc1; CC1(C2C
    1C(N(C2)C(=O)C(c3ccc(cc3)Cl)c4ccc(cc4)Cl
    )C(=O)NC(CC5CCNC5=O)CO)C; CC1([C@@H]2[C@
    H]1[C@H](N(C2)C(=O)C(c3ccc(cc3)Cl)c4ccc(
    cc4)Cl)C(=O)N[C@@H](C[C@@H]5CCNC5=O)CO)C
    ; CC1(C)[C@H]2CN([C@@H]([C@@H]12)C(=O)N[
    C@H](CO)C[C@@H]3CCNC3=O)C(=O)C(c4ccc(Cl)
    cc4)c5ccc(Cl)cc5; CC1(C)[CH]2CN([CH]([CH
    ]12)C(=O)N[CH](CO)C[CH]3CCNC3=O)C(=O)C(c
    4ccc(Cl)cc4)c5ccc(Cl)cc5    		 (1R,2S,5S)-3-[bis(4-chlorophenyl)acetyl]-N-{(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
    41245
    W0M
    ZINC000012937614    		 2 C9 H10 Cl N O2 InChI=1S/C9H10ClNO2/c1-6(
    9(11)12)13-8-4-2-7(10)3-5
    -8/h2-6H,1H3,(H2,11,12)/t
    6-/m1/s1;
    GLBNTBLOLXXOFK-ZCFIWIBFSA-N    		 C[C@@H](Oc1ccc(Cl)cc1)C(N)=O; C[C@H](C(=
    O)N)Oc1ccc(cc1)Cl; C[CH](Oc1ccc(Cl)cc1)C
    (N)=O; CC(C(=O)N)Oc1ccc(cc1)Cl; c1cc(ccc
    1Cl)OC(C(=O)N)C    		 (2R)-2-(4-chlorophenoxy)propanamide
    41246
    W0N
    ZINC000065415457    		 1 C10 H17 N3 O InChI=1S/C10H17N3O/c1-4-6
    -10(2,3)12-9(14)8-5-7-11-
    13-8/h5,7H,4,6H2,1-3H3,(H
    ,11,13)(H,12,14);
    CQQPSLDLWYXHKP-UHFFFAOYSA-N    		 CCCC(C)(C)NC(=O)c1cc[nH]n1; O=C(NC(C)(C)
    CCC)c1cc[NH]n1    		 N-(2-methylpentan-2-yl)-1H-pyrazole-3-carboxamide
    41247
    W0O    		 8 C23 H24 N6 O InChI=1S/C23H24N6O/c1-28-
    13-11-17(12-14-28)29-23-2
    0(22(24)25-15-26-23)21(27
    -29)16-7-9-19(10-8-16)30-
    18-5-3-2-4-6-18/h2-10,15,
    17H,11-14H2,1H3,(H2,24,25
    ,26);
    KHLKLLMMPVSSQY-UHFFFAOYSA-N    		 CN1CCC(CC1)n2c3c(c(n2)c4ccc(cc4)Oc5ccccc
    5)c(ncn3)N; CN1CCC(CC1)n2nc(c3ccc(Oc4ccc
    cc4)cc3)c5c(N)ncnc25    		 1-(1-methylpiperidin-4-yl)-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine
    41248
    W0P
    ZINC000006678534    		 1 C9 H9 F O3 InChI=1S/C9H9FO3/c1-6(9(1
    1)12)13-8-5-3-2-4-7(8)10/
    h2-6H,1H3,(H,11,12)/t6-/m
    1/s1;
    MMWXPDDADHYFFS-ZCFIWIBFSA-N    		 C[C@@H](Oc1ccccc1F)C(O)=O; c1cc(c(cc1)F)
    OC(C(=O)O)C; CC(C(=O)O)Oc1ccccc1F; C[C@H
    ](C(=O)O)Oc1ccccc1F; C[CH](Oc1ccccc1F)C(
    O)=O    		 (2R)-2-(2-fluorophenoxy)propanoic acid
    41249
    W0R
    ZINC000042653642    		 1 C12 H18 N2 O S InChI=1S/C12H18N2OS/c1-10
    (2)9-16-7-5-12(15)14-11-4
    -3-6-13-8-11/h3-4,6,8,10H
    ,5,7,9H2,1-2H3,(H,14,15);
    ATVMGBCJNMLOMO-UHFFFAOYSA-N    		 CC(C)CSCCC(=O)Nc1cccnc1; O=C(Nc1cccnc1)C
    CSCC(C)C    		 3-[(2-methylpropyl)sulfanyl]-N-(pyridin-3-yl)propanamide
    41250
    W0S
    ZINC000000389604    		 2 C10 H15 N O3 InChI=1S/C10H15NO3/c1-12-
    8-4-7(6-11)5-9(13-2)10(8)
    14-3/h4-5H,6,11H2,1-3H3;
    YUPUSBMJCFBHAP-UHFFFAOYSA-N    		 C(N)c1cc(c(c(c1)OC)OC)OC; COc1cc(cc(c1OC
    )OC)CN; COc1cc(CN)cc(OC)c1OC    		 1-(3,4,5-trimethoxyphenyl)methanamine
    41251
    W0T
    ZINC000584905755    		 1 C18 H11 F13 N2 O3 InChI=1S/C18H11F13N2O3/c1
    9-13(20,14(21,22)15(23,24
    )16(25,26)17(27,28)18(29,
    30)31)12(36)33-10(11(34)3
    5)5-7-6-32-9-4-2-1-3-8(7)
    9/h1-4,6,10,32H,5H2,(H,33
    ,36)(H,34,35)/t10-/m0/s1;
    VIATWFKQWKXLPP-JTQLQIEISA-N    		 c1ccc2c(c1)c(c[nH]2)CC(C(=O)O)NC(=O)C(C(
    C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F;
    OC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)C(F
    )(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
    ; OC(=O)[CH](Cc1c[nH]c2ccccc12)NC(=O)C(F
    )(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
    ; c1ccc2c(c1)c(c[nH]2)C[C@@H](C(=O)O)NC(
    =O)C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)
    F)(F)F    		 (2~{S})-3-(1~{H}-indol-3-yl)-2-[2,2,3,3,4,4,5,5,6,6,7,7,7-tridecakis(fluoranyl)heptanoylamino]propanoic acid
    41252
    W0U    		 2 C14 H22 N7 O7 P InChI=1S/C14H22N7O7P/c1-6
    (22)9(15)13(24)20-29(25,2
    6)27-3-7-2-8(23)14(28-7)2
    1-5-19-10-11(16)17-4-18-1
    2(10)21/h4-9,14,22-23H,2-
    3,15H2,1H3,(H2,16,17,18)(
    H2,20,24,25,26)/t6-,7-,8-
    ,9-,14+/m0/s1;
    ATWLNPAQYPTPKC-UDFANUMJSA-N    		 C[CH](O)[CH](N)C(=O)N[P](O)(=O)OC[CH]1C[
    CH](O)[CH](O1)n2cnc3c(N)ncnc23; C[C@@H](
    [C@@H](C(=O)NP(=O)(O)OC[C@@H]1C[C@@H]([C
    @@H](O1)n2cnc3c2ncnc3N)O)N)O; CC(C(C(=O)
    NP(=O)(O)OCC1CC(C(O1)n2cnc3c2ncnc3N)O)N)
    O; C[C@H](O)[C@H](N)C(=O)N[P](O)(=O)OC[C
    @@H]1C[C@H](O)[C@@H](O1)n2cnc3c(N)ncnc23    		 [(2~{S},4~{S},5~{R})-5-(6-aminopurin-9-yl)-4-oxidanyl-oxolan-2-yl]methoxy-~{N}-[(2~{S},3~{S})-2-azanyl-3-oxidanyl-butanoyl]phosphonamidic acid
    41253
    W0V
    ZINC000000549915    		 1 C12 H15 N3 O InChI=1S/C12H15N3O/c1-8(2
    )12(16)13-7-11-14-9-5-3-4
    -6-10(9)15-11/h3-6,8H,7H2
    ,1-2H3,(H,13,16)(H,14,15);
    KBFKODIOYYFXAF-UHFFFAOYSA-N    		 n1c(CNC(=O)C(C)C)nc2c1cccc2; CC(C)C(=O)N
    Cc1[nH]c2ccccc2n1    		 N-[(1H-benzimidazol-2-yl)methyl]-2-methylpropanamide
    41254
    W0W    		 1 C29 H31 Cl2 N3 O6 InChI=1S/C29H31Cl2N3O6/c1
    -29(2)22-14-34(24(23(22)2
    9)26(37)33-19(15-35)13-16
    -11-12-32-25(16)36)27(38)
    28(39-20-7-3-17(30)4-8-20
    )40-21-9-5-18(31)6-10-21/
    h3-10,12,16,19,22-24,28,3
    5H,11,13-15H2,1-2H3,(H,33
    ,37)/t16-,19-,22-,23-,24-
    /m0/s1;
    OLPUPELRRWFWGR-MUTMVCIVSA-N    		 CC1(C2C1C(N(C2)C(=O)C(Oc3ccc(cc3)Cl)Oc4c
    cc(cc4)Cl)C(=O)NC(CC5CC=NC5=O)CO)C; CC1(
    [C@@H]2[C@H]1[C@H](N(C2)C(=O)C(Oc3ccc(cc
    3)Cl)Oc4ccc(cc4)Cl)C(=O)N[C@@H](C[C@@H]5
    CC=NC5=O)CO)C; CC1(C)C2C(C(=O)NC(CC3CC=N
    C3=O)CO)N(CC21)C(=O)C(Oc1ccc(Cl)cc1)Oc1c
    cc(Cl)cc1; CC1(C)[CH]2CN([CH]([CH]12)C(=
    O)N[CH](CO)C[CH]3CC=NC3=O)C(=O)C(Oc4ccc(
    Cl)cc4)Oc5ccc(Cl)cc5; CC1(C)[C@H]2CN([C@
    @H]([C@@H]12)C(=O)N[C@H](CO)C[C@@H]3CC=N
    C3=O)C(=O)C(Oc4ccc(Cl)cc4)Oc5ccc(Cl)cc5    		 (1R,2S,5S)-3-[bis(4-chlorophenoxy)acetyl]-N-{(2S)-1-hydroxy-3-[(3R)-2-oxo-3,4-dihydro-2H-pyrrol-3-yl]propan-2-yl}-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
    41255
    W0X
    ZINC000019486353    		 2 C10 H11 Br O4 S InChI=1S/C10H11BrO4S/c11-
    9-3-1-2-8(6-9)7-16(14,15)
    5-4-10(12)13/h1-3,6H,4-5,
    7H2,(H,12,13);
    ZQKRBSDSEBBJFQ-UHFFFAOYSA-N    		 c1cc(cc(c1)Br)CS(=O)(=O)CCC(=O)O; OC(=O)
    CC[S](=O)(=O)Cc1cccc(Br)c1; Brc1cc(CS(=O
    )(=O)CCC(=O)O)ccc1    		 3-[(3-bromophenyl)methanesulfonyl]propanoic acid
    41256
    W0Y
    CHEMBL67676
    ZINC000000403245    		 10 C8 H10 N2 O3 S InChI=1S/C8H10N2O3S/c1-10
    -8(11)6-2-4-7(5-3-6)14(9,
    12)13/h2-5H,1H3,(H,10,11)
    (H2,9,12,13);
    CTDFBRMMEMHBEO-UHFFFAOYSA-N    		 CNC(=O)c1ccc(cc1)S(=O)(=O)N; NS(c1ccc(cc
    1)C(NC)=O)(=O)=O; CNC(=O)c1ccc(cc1)[S](N
    )(=O)=O    		 N-methyl-4-sulfamoylbenzamide
    41257
    W0Z    		 2 C13 H13 F2 N3 O4 InChI=1S/C13H13F2N3O4/c1-
    22-11-9(15)5(4-6(14)10(11
    )16)12(20)17-7-2-3-8(19)1
    8-13(7)21/h4,7H,2-3,16H2,
    1H3,(H,17,20)(H,18,19,21)
    /t7-/m0/s1;
    AJJIOMGESOLWQL-ZETCQYMHSA-N    		 COc1c(N)c(F)cc(C(=O)N[C@H]2CCC(=O)NC2=O)
    c1F; COc1c(c(cc(c1F)C(=O)N[C@H]2CCC(=O)N
    C2=O)F)N; COc1c(c(cc(c1F)C(=O)NC2CCC(=O)
    NC2=O)F)N; COc1c(N)c(F)cc(C(=O)N[CH]2CCC
    (=O)NC2=O)c1F    		 4-azanyl-~{N}-[(3~{S})-2,6-bis(oxidanylidene)piperidin-3-yl]-2,5-bis(fluoranyl)-3-methoxy-benzamide
    41258
    W10
    ZINC000584905733    		 2 C21 H11 F19 N2 O3 InChI=1S/C21H11F19N2O3/c2
    2-13(23,12(45)42-10(11(43
    )44)5-7-6-41-9-4-2-1-3-8(
    7)9)14(24,25)15(26,27)16(
    28,29)17(30,31)18(32,33)1
    9(34,35)20(36,37)21(38,39
    )40/h1-4,6,10,41H,5H2,(H,
    42,45)(H,43,44)/t10-/m0/s
    1;
    GIGDRFNDPCDUGX-JTQLQIEISA-N    		 OC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)C(F)
    (F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(
    F)(F)C(F)(F)C(F)(F)F; c1ccc2c(c1)c(c[nH]
    2)C[C@@H](C(=O)O)NC(=O)C(C(C(C(C(C(C(C(C
    (F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F
    )F)(F)F; OC(=O)[CH](Cc1c[nH]c2ccccc12)NC
    (=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C
    (F)(F)C(F)(F)C(F)(F)C(F)(F)F; c1ccc2c(c1
    )c(c[nH]2)CC(C(=O)O)NC(=O)C(C(C(C(C(C(C(
    C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F
    )(F)F)(F)F    		 (2~{S})-3-(1~{H}-indol-3-yl)-2-[2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-nonadecakis(fluoranyl)decanoylamino]propanoic acid
    41259
    W11
    CHEMBL29609
    DB05105
    ZINC000001537619    		 9 C18 H18 F3 N3 O3 InChI=1S/C18H18F3N3O3/c1-
    10-7-13(16-22-17(27-24-16
    )18(19,20)21)8-11(2)15(10
    )25-6-4-5-14-9-12(3)23-26
    -14/h7-9H,4-6H2,1-3H3;
    KQOXLKOJHVFTRN-UHFFFAOYSA-N    		 FC(F)(F)c1nc(no1)c3cc(c(OCCCc2onc(c2)C)c
    (c3)C)C; Cc1cc(cc(c1OCCCc2cc(no2)C)C)c3n
    c(on3)C(F)(F)F; Cc1cc(CCCOc2c(C)cc(cc2C)
    c3noc(n3)C(F)(F)F)on1    		 3-{3,5-DIMETHYL-4-[3-(3-METHYL-ISOXAZOL-5-YL)-PROPOXY]-PHENYL}-5-TRIFLUOROMETHYL-[1,2,4]OXADIAZOLE;
    WIN63843
    41260
    W12
    ZINC000095921206    		 1 C28 H42 O5 InChI=1S/C28H42O5/c1-6-16
    -28(17-7-2,21-8-12-24(13-
    9-21)32-19-23(30)18-29)22
    -10-14-25(15-11-22)33-20-
    26(31)27(3,4)5/h8-15,23,2
    6,29-31H,6-7,16-20H2,1-5H
    3/t23-,26-/m0/s1;
    PJASVJJQJUYPCG-OZXSUGGESA-N    		 CCCC(CCC)(c1ccc(cc1)OC[C@H](CO)O)c2ccc(c
    c2)OC[C@@H](C(C)(C)C)O; CCCC(CCC)(c1ccc(
    OC[C@@H](O)CO)cc1)c2ccc(OC[C@H](O)C(C)(C
    )C)cc2; O(c1ccc(cc1)C(c2ccc(OCC(O)C(C)(C
    )C)cc2)(CCC)CCC)CC(O)CO; CCCC(CCC)(c1ccc
    (cc1)OCC(CO)O)c2ccc(cc2)OCC(C(C)(C)C)O;
    CCCC(CCC)(c1ccc(OC[CH](O)CO)cc1)c2ccc(OC
    [CH](O)C(C)(C)C)cc2    		 (2S)-3-{4-[4-(4-{[(2R)-2-hydroxy-3,3-dimethylbutyl]oxy}phenyl)heptan-4-yl]phenoxy}propane-1,2-diol
    41261
    W13
    ZINC000263620312    		 4 C23 H22 Cl3 N O3 S InChI=1S/C23H22Cl3NO3S/c2
    4-15-3-1-2-4-20(15)31-23-
    18(28)11-13(12-19(23)29)2
    1-16(25)5-6-17(22(21)26)2
    7-14-7-9-30-10-8-14/h1-6,
    13-14,27-28H,7-12H2/t13-/
    m1/s1;
    CJPAFXZVJQAZMQ-CYBMUJFWSA-N    		 c1ccc(c(c1)SC2=C(CC(CC2=O)c3c(ccc(c3Cl)N
    C4CCOCC4)Cl)O)Cl; OC1=C(Sc2ccccc2Cl)C(=O
    )C[C@@H](C1)c3c(Cl)ccc(NC4CCOCC4)c3Cl; c
    1ccc(c(c1)SC2=C(C[C@H](CC2=O)c3c(ccc(c3C
    l)NC4CCOCC4)Cl)O)Cl; OC1=C(Sc2ccccc2Cl)C
    (=O)C[CH](C1)c3c(Cl)ccc(NC4CCOCC4)c3Cl;
    Clc4ccccc4SC3=C(O)CC(c2c(Cl)c(NC1CCOCC1)
    ccc2Cl)CC3=O    		 (5R)-2-[(2-chlorophenyl)sulfanyl]-5-[2,6-dichloro-3-(tetrahydro-2H-pyran-4-ylamino)phenyl]-3-hydroxycyclohex-2-en-1-one
    41262
    W14
    CHEMBL1615275    		 2 C11 H10 F3 N O2 InChI=1S/C11H10F3NO2/c12-
    11(13,14)10(17)15-4-3-7-1
    -2-9(16)5-8(7)6-15/h1-2,5
    ,16H,3-4,6H2;
    OZASZYYBDFCSHO-UHFFFAOYSA-N    		 FC(F)(F)C(=O)N2Cc1c(ccc(O)c1)CC2; Oc1ccc
    2CCN(Cc2c1)C(=O)C(F)(F)F; c1cc2c(cc1O)CN
    (CC2)C(=O)C(F)(F)F    		 2-(trifluoroacetyl)-1,2,3,4-tetrahydroisoquinolin-7-ol
    41263
    W15
    CHEMBL452901
    ZINC000002510232    		 1 C8 H9 Cl F N InChI=1S/C8H9ClFN/c9-7-2-
    1-3-8(10)6(7)4-5-11/h1-3H
    ,4-5,11H2;
    NNEMMAAHBKHXLP-UHFFFAOYSA-N    		 Clc1cccc(F)c1CCN; NCCc1c(F)cccc1Cl; c1cc
    (c(c(c1)Cl)CCN)F    		 2-(2-chloro-6-fluorophenyl)ethan-1-amine
    41264
    W16
    CHEMBL1650275
    ZINC000034439048    		 4 C4 H6 Cl N3 S InChI=1S/C4H6ClN3S/c5-2-1
    -3-7-8-4(6)9-3/h1-2H2,(H2
    ,6,8);
    XGIWQRDVHNRICP-UHFFFAOYSA-N    		 ClCCc1nnc(s1)N; C(CCl)c1nnc(s1)N; Nc1sc(
    CCCl)nn1    		 5-(2-CHLOROETHYL)-1,3,4-THIADIAZOL-2-AMINE
    41265
    W17
    ZINC000306963371    		 3 C6 H9 N3 O2 InChI=1S/C6H9N3O2/c7-6(11
    )5-3-8-9(4-5)1-2-10/h3-4,
    10H,1-2H2,(H2,7,11);
    LHYHSUSQLBMWFV-UHFFFAOYSA-N    		 NC(=O)c1cnn(CCO)c1; n1n(cc(C(=O)N)c1)CCO
    ; c1c(cn(n1)CCO)C(=O)N    		 1-(2-hydroxyethyl)-1H-pyrazole-4-carboxamide
    41266
    W18
    ZINC000000301726    		 1 C11 H16 N2 O2 InChI=1S/C11H16N2O2/c1-2-
    10(7-14)13-11(15)8-3-5-9(
    12)6-4-8/h3-6,10,14H,2,7,
    12H2,1H3,(H,13,15)/t10-/m
    1/s1;
    GAMWLCYIWNUQSS-SNVBAGLBSA-N    		 O=C(NC(CC)CO)c1ccc(N)cc1; CCC(CO)NC(=O)c
    1ccc(cc1)N; CC[C@H](CO)NC(=O)c1ccc(N)cc1
    ; CC[C@H](CO)NC(=O)c1ccc(cc1)N; CC[CH](C
    O)NC(=O)c1ccc(N)cc1    		 4-amino-N-[(2R)-1-hydroxybutan-2-yl]benzamide
    41267
    W19
    CHEMBL2348417
    ZINC000095604501    		 1 C25 H22 Cl N5 O3 S InChI=1S/C25H22ClN5O3S/c2
    6-19-13-16(4-5-21(19)34-2
    0-2-1-3-22-17(20)7-11-35-
    22)31-24-18-12-15(25(33)2
    8-9-10-32)6-8-27-23(18)29
    -14-30-24/h1-5,7,11-14,32
    H,6,8-10H2,(H,28,33)(H2,2
    7,29,30,31);
    QHUDPFOODLMGQO-UHFFFAOYSA-N    		 O=C(NCCO)C5=Cc1c(ncnc1Nc4ccc(Oc2cccc3scc
    c23)c(Cl)c4)NCC5; c1cc(c2ccsc2c1)Oc3ccc(
    cc3Cl)Nc4c5c(ncn4)NCCC(=C5)C(=O)NCCO; OC
    CNC(=O)C1=Cc2c(NCC1)ncnc2Nc3ccc(Oc4cccc5
    sccc45)c(Cl)c3    		 4-{[4-(1-benzothiophen-4-yloxy)-3-chlorophenyl]amino}-N-(2-hydroxyethyl)-8,9-dihydro-7H-pyrimido[4,5-b]azepine-6-carboxamide
    41268
    W1A
    ZINC000004298645    		 4 C7 H16 N2 O2 S InChI=1S/C7H16N2O2S/c1-12
    (10,11)9-6-7-2-4-8-5-3-7/
    h7-9H,2-6H2,1H3;
    LULUGSQUPICPQM-UHFFFAOYSA-N    		 N1CCC(CC1)CNS(=O)(=O)C; CS(=O)(=O)NCC1CC
    NCC1; C[S](=O)(=O)NCC1CCNCC1    		 N-[(piperidin-4-yl)methyl]methanesulfonamide
    41269
    W1B    		 3 C12 H13 N3 O4 InChI=1S/C12H13N3O4/c13-6
    -1-2-7(9(16)5-6)11(18)14-
    8-3-4-10(17)15-12(8)19/h1
    -2,5,8,16H,3-4,13H2,(H,14
    ,18)(H,15,17,19)/t8-/m0/s
    1;
    IPUAAMOPTISHEC-QMMMGPOBSA-N    		 c1cc(c(cc1N)O)C(=O)N[C@H]2CCC(=O)NC2=O;
    c1cc(c(cc1N)O)C(=O)NC2CCC(=O)NC2=O; Nc1c
    cc(c(O)c1)C(=O)N[CH]2CCC(=O)NC2=O; Nc1cc
    c(c(O)c1)C(=O)N[C@H]2CCC(=O)NC2=O    		 4-azanyl-~{N}-[(3~{S})-2,6-bis(oxidanylidene)piperidin-3-yl]-2-oxidanyl-benzamide
    41270
    W1C    		 1 C21 H32 N4 O5 InChI=1S/C21H32N4O5/c1-21
    (2,3)10-17(25-20(29)30-13
    -14-5-4-7-22-11-14)19(28)
    24-16(12-26)9-15-6-8-23-1
    8(15)27/h4-5,7,11,15-17,2
    6H,6,8-10,12-13H2,1-3H3,(
    H,23,27)(H,24,28)(H,25,29
    )/t15-,16+,17-/m0/s1;
    YDBCMDSLDVEKPS-BBWFWOEESA-N    		 CC(C)(C)CC(NC(=O)OCc1cccnc1)C(=O)NC(CC1C
    CNC1=O)CO; CC(C)(C)C[C@@H](C(=O)N[C@@H](
    C[C@@H]1CCNC1=O)CO)NC(=O)OCc2cccnc2; CC(
    C)(C)CC(C(=O)NC(CC1CCNC1=O)CO)NC(=O)OCc2
    cccnc2; CC(C)(C)C[CH](NC(=O)OCc1cccnc1)C
    (=O)N[CH](CO)C[CH]2CCNC2=O; CC(C)(C)C[C@
    H](NC(=O)OCc1cccnc1)C(=O)N[C@H](CO)C[C@@
    H]2CCNC2=O    		 N-{(2R)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-4-methyl-N~2~-{[(pyridin-3-yl)methoxy]carbonyl}-L-leucinamide
    41271
    W1D
    CHEMBL84623
    ZINC000000115002    		 2 C10 H10 O4 InChI=1S/C10H10O4/c1-7(11
    )8-2-4-9(5-3-8)14-6-10(12
    )13/h2-5H,6H2,1H3,(H,12,1
    3);
    KMXZEXUYXUMHEQ-UHFFFAOYSA-N    		 c1cc(ccc1OCC(O)=O)C(C)=O; CC(=O)c1ccc(OC
    C(O)=O)cc1; CC(=O)c1ccc(cc1)OCC(=O)O    		 (4-acetylphenoxy)acetic acid
    41272
    W1E
    ZINC000058465777    		 2 C10 H16 O4 S InChI=1S/C10H16O4S/c1-8(2
    )6-14-10(11)5-9-3-4-15(12
    ,13)7-9/h3-4,8-9H,5-7H2,1
    -2H3/t9-/m0/s1;
    RZUKZKGHEDZMNQ-VIFPVBQESA-N    		 CC(C)COC(=O)C[CH]1C[S](=O)(=O)C=C1; O=S1
    (=O)C=CC(CC(=O)OCC(C)C)C1; CC(C)COC(=O)C
    [C@H]1C[S](=O)(=O)C=C1; CC(C)COC(=O)CC1C
    S(=O)(=O)C=C1; CC(C)COC(=O)C[C@H]1CS(=O)
    (=O)C=C1    		 2-methylpropyl [(3R)-1,1-dioxo-2,3-dihydro-1H-1lambda~6~-thiophen-3-yl]acetate
    41273
    W1F    		 3 C13 H15 N3 O4 InChI=1S/C13H15N3O4/c1-20
    -10-6-7(14)2-3-8(10)12(18
    )15-9-4-5-11(17)16-13(9)1
    9/h2-3,6,9H,4-5,14H2,1H3,
    (H,15,18)(H,16,17,19)/t9-
    /m0/s1;
    SLGDHJMSLPDYEO-VIFPVBQESA-N    		 COc1cc(N)ccc1C(=O)N[C@H]2CCC(=O)NC2=O; C
    Oc1cc(N)ccc1C(=O)N[CH]2CCC(=O)NC2=O; COc
    1cc(ccc1C(=O)NC2CCC(=O)NC2=O)N; COc1cc(c
    cc1C(=O)N[C@H]2CCC(=O)NC2=O)N    		 4-azanyl-~{N}-[(3~{S})-2,6-bis(oxidanylidene)piperidin-3-yl]-2-methoxy-benzamide
    41274
    W1G
    ZINC000095921369    		 8 C15 H14 O2 InChI=1S/C15H14O2/c1-2-6-
    12-9-10-15(14(16)11-12)17
    -13-7-4-3-5-8-13/h2-5,7-1
    1,16H,1,6H2;
    DBZGFSBCPYRHRA-UHFFFAOYSA-N    		 Oc1cc(CC=C)ccc1Oc2ccccc2; O(c1ccccc1)c2c
    cc(cc2O)C\C=C; C=CCc1ccc(c(c1)O)Oc2ccccc
    2    		 2-PHENOXY-5-(2-PROPENYL)PHENOL
    41275
    W1I
    ZINC000005718151    		 1 C8 H11 Br N2 O2 S InChI=1S/C8H11BrN2O2S/c1-
    11(2)14(12,13)10-8-6-4-3-
    5-7(8)9/h3-6,10H,1-2H3;
    UCJZXZTXNXADJL-UHFFFAOYSA-N    		 CN(C)[S](=O)(=O)Nc1ccccc1Br; Brc1ccccc1N
    S(=O)(=O)N(C)C; CN(C)S(=O)(=O)Nc1ccccc1B
    r    		 N'-(2-bromophenyl)-N,N-dimethylsulfuric diamide
    41276
    W1J
    CHEMBL1443189
    ZINC000000470792    		 1 C9 H11 N5 O2 InChI=1S/C9H11N5O2/c1-2-5
    -14-12-9(11-13-14)10-8(15
    )7-4-3-6-16-7/h3-4,6H,2,5
    H2,1H3,(H,10,12,15);
    DFAKOYAKHWMEQD-UHFFFAOYSA-N    		 CCCn1nc(nn1)NC(=O)c2ccco2; CCCn1nnc(NC(=
    O)c2occc2)n1; n2nc(NC(=O)c1ccco1)nn2CCC    		 N-(2-propyl-2H-tetrazol-5-yl)furan-2-carboxamide
    41277
    W1L    		 1 C28 H32 Cl2 N4 O4 InChI=1S/C28H32Cl2N4O4/c1
    -28(2)22-14-33(24(23(22)2
    8)26(37)32-19(15-35)13-16
    -11-12-31-25(16)36)27(38)
    34(20-7-3-17(29)4-8-20)21
    -9-5-18(30)6-10-21/h3-10,
    16,19,22-24,35H,11-15H2,1
    -2H3,(H,31,36)(H,32,37)/t
    16-,19-,22-,23-,24-/m0/s1;
    RJGDIXDMKZVPNX-MUTMVCIVSA-N    		 CC1(C2C1C(N(C2)C(=O)N(c3ccc(cc3)Cl)c4ccc
    (cc4)Cl)C(=O)NC(CC5CCNC5=O)CO)C; CC1(C)[
    CH]2CN([CH]([CH]12)C(=O)N[CH](CO)C[CH]3C
    CNC3=O)C(=O)N(c4ccc(Cl)cc4)c5ccc(Cl)cc5;
    CC1(C)[C@H]2CN([C@@H]([C@@H]12)C(=O)N[C
    @H](CO)C[C@@H]3CCNC3=O)C(=O)N(c4ccc(Cl)c
    c4)c5ccc(Cl)cc5; CC1([C@@H]2[C@H]1[C@H](
    N(C2)C(=O)N(c3ccc(cc3)Cl)c4ccc(cc4)Cl)C(
    =O)N[C@@H](C[C@@H]5CCNC5=O)CO)C; CC1(C)C
    2C(C(=O)NC(CC3CCNC3=O)CO)N(CC21)C(=O)N(c
    1ccc(Cl)cc1)c1ccc(Cl)cc1    		 (1R,2S,5S)-N~3~,N~3~-bis(4-chlorophenyl)-N~2~-{(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,3-dicarboxamide
    41278
    W1M
    ZINC000000136098    		 1 C12 H11 N3 O3 InChI=1S/C12H11N3O3/c1-15
    -6-5-10(14-15)11(16)13-9-
    4-2-3-8(7-9)12(17)18/h2-7
    H,1H3,(H,13,16)(H,17,18);
    CGFLTCVMZJDNKM-UHFFFAOYSA-N    		 Cn1ccc(n1)C(=O)Nc2cccc(c2)C(=O)O; Cn1ccc
    (n1)C(=O)Nc2cccc(c2)C(O)=O; n2c(C(=O)Nc1
    cc(ccc1)C(=O)O)ccn2C    		 3-[(1-methyl-1H-pyrazole-3-carbonyl)amino]benzoic acid
    41279
    W1N
    ZINC000002385923    		 4 C10 H12 F N O2 InChI=1S/C10H12FNO2/c11-9
    -4-2-1-3-7(9)5-8(12)6-10(
    13)14/h1-4,8H,5-6,12H2,(H
    ,13,14)/t8-/m0/s1;
    CTZJKXPNBFSWAK-QMMMGPOBSA-N    		 Fc1ccccc1CC(N)CC(=O)O; c1ccc(c(c1)CC(CC(
    =O)O)N)F; c1ccc(c(c1)C[C@@H](CC(=O)O)N)F
    ; N[CH](CC(O)=O)Cc1ccccc1F; N[C@H](CC(O)
    =O)Cc1ccccc1F    		 (3S)-3-amino-4-(2-fluorophenyl)butanoic acid
    41280
    W1O    		 1 C25 H26 F N5 O6 S InChI=1S/C25H26FN5O6S/c26
    -20-11-18-21(31(16-3-4-16
    )14-19(23(18)32)24(33)34)
    12-22(20)29-7-9-30(10-8-2
    9)25(35)28-13-15-1-5-17(6
    -2-15)38(27,36)37/h1-2,5-
    6,11-12,14,16H,3-4,7-10,1
    3H2,(H,28,35)(H,33,34)(H2
    ,27,36,37);
    JCHYNIFGJCKLAU-UHFFFAOYSA-N    		 c1cc(ccc1CNC(=O)N2CCN(CC2)c3cc4c(cc3F)C(
    =O)C(=CN4C5CC5)C(=O)O)S(=O)(=O)N; N[S](=
    O)(=O)c1ccc(CNC(=O)N2CCN(CC2)c3cc4N(C=C(
    C(O)=O)C(=O)c4cc3F)C5CC5)cc1    		 1-cyclopropyl-6-fluoranyl-4-oxidanylidene-7-[4-[(4-sulfamoylphenyl)methylcarbamoyl]piperazin-1-yl]quinoline-3-carboxylic acid
    41281
    W1P
    CHEMBL290916
    DB12243
    ZINC000018203737    		 14 C10 H10 N2 O InChI=1S/C10H10N2O/c1-8-7
    -10(13)12(11-8)9-5-3-2-4-
    6-9/h2-6H,7H2,1H3;
    QELUYTUMUWHWMC-UHFFFAOYSA-N    		 CC1=NN(C(=O)C1)c2ccccc2; N2(c1ccccc1)C(=
    O)CC(=N2)C    		 5-methyl-2-phenyl-2,4-dihydro-3H-pyrazol-3-one
    41282
    W1Q    		 2 C19 H18 F N5 O3 S InChI=1S/C19H18FN5O3S/c20
    -14-8-12(9-16-17(14)18(21
    )24-10-23-16)11-3-1-4-13(
    7-11)29(27,28)25-19(26)15
    -5-2-6-22-15/h1,3-4,7-10,
    15,22H,2,5-6H2,(H,25,26)(
    H2,21,23,24)/t15-/m1/s1;
    MYPYMHPGCIZXEW-OAHLLOKOSA-N    		 c1cc(cc(c1)S(=O)(=O)NC(=O)[C@@H]2CCCN2)c
    3cc4c(c(c3)F)c(ncn4)N; Nc1ncnc2cc(cc(F)c
    12)c3cccc(c3)[S](=O)(=O)NC(=O)[C@@H]4CCC
    N4; Nc1ncnc2cc(cc(F)c12)c3cccc(c3)[S](=O
    )(=O)NC(=O)[CH]4CCCN4; c1cc(cc(c1)S(=O)(
    =O)NC(=O)C2CCCN2)c3cc4c(c(c3)F)c(ncn4)N    		 (2~{S})-~{N}-[3-(4-azanyl-5-fluoranyl-quinazolin-7-yl)phenyl]sulfonylpyrrolidine-2-carboxamide
    41283
    W1S
    ZINC000075772338    		 1 C8 H11 N3 O InChI=1S/C8H11N3O/c9-7(12
    )6-2-1-4-11-5-3-10-8(6)11
    /h3,5-6H,1-2,4H2,(H2,9,12
    )/t6-/m1/s1;
    VSXNZKCCQSDVAD-ZCFIWIBFSA-N    		 NC(=O)[CH]1CCCn2ccnc12; NC(=O)[C@H]1CCCn
    2ccnc12; n21CCCC(c1ncc2)C(=O)N; c1cn2c(n
    1)C(CCC2)C(=O)N; c1cn2c(n1)[C@H](CCC2)C(
    =O)N    		 (8S)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine-8-carboxamide
    41284
    W1T    		 1 C12 H12 F N3 O3 InChI=1S/C12H12FN3O3/c13-
    8-5-6(14)1-2-7(8)11(18)15
    -9-3-4-10(17)16-12(9)19/h
    1-2,5,9H,3-4,14H2,(H,15,1
    8)(H,16,17,19)/t9-/m0/s1;
    PDXLABFIWQGDLW-VIFPVBQESA-N    		 c1cc(c(cc1N)F)C(=O)N[C@H]2CCC(=O)NC2=O;
    Nc1ccc(c(F)c1)C(=O)N[CH]2CCC(=O)NC2=O; c
    1cc(c(cc1N)F)C(=O)NC2CCC(=O)NC2=O; Nc1cc
    c(c(F)c1)C(=O)N[C@H]2CCC(=O)NC2=O    		 4-azanyl-~{N}-[(3~{S})-2,6-bis(oxidanylidene)piperidin-3-yl]-2-fluoranyl-benzamide
    41285
    W1U    		 1 C24 H36 N4 O4 InChI=1S/C24H36N4O4/c1-24
    (2,3)14-19(22(31)26-18(15
    -29)13-17-9-11-25-21(17)3
    0)27-23(32)28-12-10-20(28
    )16-7-5-4-6-8-16/h4-8,17-
    20,29H,9-15H2,1-3H3,(H,25
    ,30)(H,26,31)(H,27,32)/t1
    7-,18+,19-,20+/m0/s1;
    RNGRFQJASXSQSF-ZGXWSNOMSA-N    		 CC(C)(C)C[C@H](NC(=O)N1CC[C@@H]1c2ccccc2
    )C(=O)N[C@@H](CO)C[C@@H]3CCNC3=O; O=C(NC
    (CC(C)(C)C)C(=O)NC(CC1CCNC1=O)CO)N1CCC1c
    1ccccc1; CC(C)(C)C[C@@H](C(=O)N[C@@H](C[
    C@@H]1CCNC1=O)CO)NC(=O)N2CC[C@@H]2c3cccc
    c3; CC(C)(C)C[CH](NC(=O)N1CC[CH]1c2ccccc
    2)C(=O)N[CH](CO)C[CH]3CCNC3=O; CC(C)(C)C
    C(C(=O)NC(CC1CCNC1=O)CO)NC(=O)N2CCC2c3cc
    ccc3    		 N-{(2R)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-4-methyl-N~2~-[(2R)-2-phenylazetidine-1-carbonyl]-L-leucinamide
    41286
    W1V
    CHEMBL4555896
    ZINC000009355845    		 1 C8 H13 N3 O InChI=1S/C8H13N3O/c1-5-7(
    4-8(9)12)6(2)11(3)10-5/h4
    H2,1-3H3,(H2,9,12);
    JQSGNNVZAVLVHV-UHFFFAOYSA-N    		 n1(C)nc(c(CC(N)=O)c1C)C; Cc1c(c(n(n1)C)C
    )CC(=O)N; Cn1nc(C)c(CC(N)=O)c1C    		 2-(1,3,5-trimethyl-1H-pyrazol-4-yl)acetamide
    41287
    W1W
    ZINC000000132758    		 1 C10 H9 N3 S InChI=1S/C10H9N3S/c11-8-4
    -5-10(13-7-8)14-9-3-1-2-6
    -12-9/h1-7H,11H2;
    XWNFGZLXUDSFQX-UHFFFAOYSA-N    		 Nc1cnc(Sc2ncccc2)cc1; Nc1ccc(Sc2ccccn2)n
    c1; c1ccnc(c1)Sc2ccc(cn2)N    		 6-[(pyridin-2-yl)sulfanyl]pyridin-3-amine
    41288
    W1X    		 2 C13 H12 F3 N3 O3 InChI=1S/C13H12F3N3O3/c14
    -13(15,16)8-5-6(17)1-2-7(
    8)11(21)18-9-3-4-10(20)19
    -12(9)22/h1-2,5,9H,3-4,17
    H2,(H,18,21)(H,19,20,22)/
    t9-/m0/s1;
    HPKPRXOHNCNKLQ-VIFPVBQESA-N    		 c1cc(c(cc1N)C(F)(F)F)C(=O)NC2CCC(=O)NC2=
    O; Nc1ccc(C(=O)N[CH]2CCC(=O)NC2=O)c(c1)C
    (F)(F)F; c1cc(c(cc1N)C(F)(F)F)C(=O)N[C@H
    ]2CCC(=O)NC2=O; Nc1ccc(C(=O)N[C@H]2CCC(=
    O)NC2=O)c(c1)C(F)(F)F    		 4-azanyl-~{N}-[(3~{S})-2,6-bis(oxidanylidene)piperidin-3-yl]-2-(trifluoromethyl)benzamide
    41289
    W1Y
    CHEMBL4539197
    ZINC000004218603    		 3 C11 H13 N3 InChI=1S/C11H13N3/c1-12-7
    -10-8-13-14(9-10)11-5-3-2
    -4-6-11/h2-6,8-9,12H,7H2,
    1H3;
    SZXULAAYIBSASF-UHFFFAOYSA-N    		 CNCc1cnn(c1)c2ccccc2; n1n(cc(CNC)c1)c2cc
    ccc2    		 N-methyl-1-(1-phenyl-1H-pyrazol-4-yl)methanamine
    41290
    W1Z
    ZINC000584905739    		 2 C23 H11 F23 N2 O3 InChI=1S/C23H11F23N2O3/c2
    4-13(25,12(51)48-10(11(49
    )50)5-7-6-47-9-4-2-1-3-8(
    7)9)14(26,27)15(28,29)16(
    30,31)17(32,33)18(34,35)1
    9(36,37)20(38,39)21(40,41
    )22(42,43)23(44,45)46/h1-
    4,6,10,47H,5H2,(H,48,51)(
    H,49,50)/t10-/m0/s1;
    IXXIULSGBKGRTF-JTQLQIEISA-N    		 c1ccc2c(c1)c(c[nH]2)CC(C(=O)O)NC(=O)C(C(
    C(C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)
    (F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F; c1cc
    c2c(c1)c(c[nH]2)C[C@@H](C(=O)O)NC(=O)C(C
    (C(C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F
    )(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F; OC(
    =O)[CH](Cc1c[nH]c2ccccc12)NC(=O)C(F)(F)C
    (F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F
    )C(F)(F)C(F)(F)C(F)(F)C(F)(F)F; OC(=O)[C
    @H](Cc1c[nH]c2ccccc12)NC(=O)C(F)(F)C(F)(
    F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F
    )(F)C(F)(F)C(F)(F)C(F)(F)F    		 (2~{S})-3-(1~{H}-indol-3-yl)-2-[2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-tricosakis(fluoranyl)dodecanoylamino]propanoic acid
    41291
    W20    		 2 C19 H17 F2 N5 O3 S InChI=1S/C19H17F2N5O3S/c2
    0-13-6-3-10(11-4-5-12-17(
    16(11)21)24-9-25-18(12)22
    )8-15(13)30(28,29)26-19(2
    7)14-2-1-7-23-14/h3-6,8-9
    ,14,23H,1-2,7H2,(H,26,27)
    (H2,22,24,25);
    CWXTYUZHOSSKNP-UHFFFAOYSA-N    		 c1cc(c(cc1c2ccc3c(c2F)ncnc3N)S(=O)(=O)NC
    (=O)C4CCCN4)F; Nc1ncnc2c(F)c(ccc12)c3ccc
    (F)c(c3)[S](=O)(=O)NC(=O)[C@@H]4CCCN4; c
    1cc(c(cc1c2ccc3c(c2F)ncnc3N)S(=O)(=O)NC(
    =O)[C@@H]4CCCN4)F; Nc1ncnc2c(F)c(ccc12)c
    3ccc(F)c(c3)[S](=O)(=O)NC(=O)[CH]4CCCN4    		 (2~{S})-~{N}-[5-(4-azanyl-8-fluoranyl-quinazolin-7-yl)-2-fluoranyl-phenyl]sulfonylpyrrolidine-2-carboxamide
    41292
    W21
    ZINC000021951982    		 1 C9 H15 N O3 InChI=1S/C9H15NO3/c1-6(9(
    12)13)10-8(11)7-4-2-3-5-7
    /h6-7H,2-5H2,1H3,(H,10,11
    )(H,12,13)/t6-/m0/s1;
    WLHVFWMGYCZXDM-LURJTMIESA-N    		 C[C@H](NC(=O)C1CCCC1)C(O)=O; C[CH](NC(=O
    )C1CCCC1)C(O)=O; C[C@@H](C(=O)O)NC(=O)C1
    CCCC1; CC(C(=O)O)NC(=O)C1CCCC1; C1CCCC1C
    (NC(C(=O)O)C)=O    		 N-(cyclopentanecarbonyl)-L-alanine
    41293
    W22
    DB08717
    ZINC000038272443    		 2 C12 H14 N2 O3 InChI=1S/C12H14N2O3/c1-14
    -7-8-4-2-3-5-9(8)13-10(12
    (14)17)6-11(15)16/h2-5,10
    ,13H,6-7H2,1H3,(H,15,16)/
    t10-/m0/s1;
    CLWDLBDPVUWYEW-JTQLQIEISA-N    		 CN1Cc2ccccc2N[C@H](C1=O)CC(=O)O; CN1Cc2c
    cccc2N[CH](CC(O)=O)C1=O; CN1Cc2ccccc2NC(
    C1=O)CC(=O)O; CN1Cc2ccccc2N[C@@H](CC(O)=
    O)C1=O; O=C2N(Cc1c(cccc1)NC2CC(=O)O)C    		 [(2S)-4-methyl-3-oxo-2,3,4,5-tetrahydro-1H-1,4-benzodiazepin-2-yl]acetic acid
    41294
    W23
    CHEMBL1615276
    ZINC000064754986    		 2 C10 H10 F3 N O3 S InChI=1S/C10H10F3NO3S/c11
    -10(12,13)18(16,17)14-4-3
    -7-5-9(15)2-1-8(7)6-14/h1
    -2,5,15H,3-4,6H2;
    HADUTEDIBIZUBV-UHFFFAOYSA-N    		 c1cc2c(cc1O)CCN(C2)S(=O)(=O)C(F)(F)F; c1
    cc2c(cc1O)CC[N@](C2)S(=O)(=O)C(F)(F)F; O
    c1ccc2CN(CCc2c1)[S](=O)(=O)C(F)(F)F; FC(
    F)(F)S(=O)(=O)N2Cc1c(cc(O)cc1)CC2    		 2-[(trifluoromethyl)sulfonyl]-1,2,3,4-tetrahydroisoquinolin-6-ol
    41295
    W24    		 1 C9 H18 N2 O3 S InChI=1S/C9H18N2O3S/c1-7-
    8(9(12)10-2)5-4-6-11(7)15
    (3,13)14/h7-8H,4-6H2,1-3H
    3,(H,10,12)/t7-,8-/m0/s1;
    CPUIXPUDABQXEN-YUMQZZPRSA-N    		 CNC(=O)[CH]1CCCN([CH]1C)[S](C)(=O)=O; N1
    (CCCC(C1C)C(NC)=O)S(C)(=O)=O; CC1C(CCCN1
    S(=O)(=O)C)C(=O)NC; C[C@H]1[C@H](CCCN1S(
    =O)(=O)C)C(=O)NC; CNC(=O)[C@H]1CCCN([C@H
    ]1C)[S](C)(=O)=O    		 (2S,3S)-N,2-dimethyl-1-(methylsulfonyl)piperidine-3-carboxamide
    41296
    W25
    ZINC000002169776    		 1 C8 H6 F2 O3 InChI=1S/C8H6F2O3/c9-5-2-
    1-4(3-6(5)10)7(11)8(12)13
    /h1-3,7,11H,(H,12,13)/t7-
    /m1/s1;
    BKHXODARAOCNDJ-SSDOTTSWSA-N    		 O[C@@H](C(O)=O)c1ccc(F)c(F)c1; c1cc(c(cc
    1C(C(=O)O)O)F)F; c1cc(c(cc1[C@H](C(=O)O)
    O)F)F; O[CH](C(O)=O)c1ccc(F)c(F)c1; Fc1c
    cc(cc1F)C(O)C(=O)O    		 (2R)-(3,4-difluorophenyl)(hydroxy)acetic acid
    41297
    W26    		 2 C13 H15 N3 O3 InChI=1S/C13H15N3O3/c1-7-
    6-8(14)2-3-9(7)12(18)15-1
    0-4-5-11(17)16-13(10)19/h
    2-3,6,10H,4-5,14H2,1H3,(H
    ,15,18)(H,16,17,19)/t10-/
    m0/s1;
    BUTHFOQUICVORE-JTQLQIEISA-N    		 Cc1cc(N)ccc1C(=O)N[C@H]2CCC(=O)NC2=O; Cc
    1cc(ccc1C(=O)N[C@H]2CCC(=O)NC2=O)N; Cc1c
    c(N)ccc1C(=O)N[CH]2CCC(=O)NC2=O; Cc1cc(c
    cc1C(=O)NC2CCC(=O)NC2=O)N    		 4-azanyl-~{N}-[(3~{S})-2,6-bis(oxidanylidene)piperidin-3-yl]-2-methyl-benzamide
    41298
    W27    		 1 C12 H14 N2 O InChI=1S/C12H14N2O/c1-8(1
    5)14-9-4-5-12(14)10-3-2-6
    -13-11(10)7-9/h2-3,6,9,12
    H,4-5,7H2,1H3/t9-,12+/m1/
    s1;
    VZERDZVLLIAWDV-SKDRFNHKSA-N    		 CC(=O)N1[CH]2CC[CH]1c3cccnc3C2; CC(=O)N1
    C2CCC1c3cccnc3C2; n1cccc2c1CC3CCC2N3C(=O
    )C; CC(=O)N1[C@@H]2CC[C@H]1c3cccnc3C2    		 1-[(5S,8R)-6,7,8,9-tetrahydro-5H-5,8-epiminocyclohepta[b]pyridin-10-yl]ethan-1-one
    41299
    W28    		 3 C22 H30 N4 O4 InChI=1S/C22H30N4O4/c1-13
    (2)9-18(21(29)24-16(12-27
    )10-15-7-8-23-20(15)28)26
    -22(30)19-11-14-5-3-4-6-1
    7(14)25-19/h3-6,11,13,15-
    16,18,25,27H,7-10,12H2,1-
    2H3,(H,23,28)(H,24,29)(H,
    26,30)/t15-,16-,18-/m0/s1;
    GSGDUCVRBYFHMQ-BQFCYCMXSA-N    		 CC(C)C[CH](NC(=O)c1[nH]c2ccccc2c1)C(=O)N
    [CH](CO)C[CH]3CCNC3=O; CC(C)CC(NC(=O)c1c
    c2ccccc2[NH]1)C(=O)NC(CC1CCNC1=O)CO; CC(
    C)C[C@@H](C(=O)N[C@@H](C[C@@H]1CCNC1=O)C
    O)NC(=O)c2cc3ccccc3[nH]2; CC(C)CC(C(=O)N
    C(CC1CCNC1=O)CO)NC(=O)c2cc3ccccc3[nH]2;
    CC(C)C[C@H](NC(=O)c1[nH]c2ccccc2c1)C(=O)
    N[C@H](CO)C[C@@H]3CCNC3=O    		 N-[(2S)-1-({(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}amino)-4-methyl-1-oxopentan-2-yl]-1H-indole-2-carboxamide
    41300
    W29
    CHEMBL445245
    DB08718
    ZINC000039109390    		 1 C12 H12 O2 S InChI=1S/C12H12O2S/c1-2-8
    -5-6-15-12(8)9-3-4-10(13)
    11(14)7-9/h3-7,13-14H,2H2
    ,1H3;
    VXLXQOMDQVQQLA-UHFFFAOYSA-N    		 CCc1ccsc1c2ccc(O)c(O)c2; Oc1ccc(cc1O)c2s
    ccc2CC; CCc1ccsc1c2ccc(c(c2)O)O    		 4-(3-ethylthiophen-2-yl)benzene-1,2-diol
    41301
    W2A    		 5 C8 H14 N2 O2 S InChI=1S/C8H14N2O2S/c1-7-
    8(6-9)4-3-5-10(7)13(2,11)
    12/h7-8H,3-5H2,1-2H3/t7-,
    8+/m1/s1;
    FANJRWOXJRSBJO-SFYZADRCSA-N    		 CC1C(CCCN1S(=O)(=O)C)C#N; C[C@@H]1[C@@H]
    (CCCN1S(=O)(=O)C)C#N; C[CH]1[CH](CCCN1[S
    ](C)(=O)=O)C#N; C[C@@H]1[C@@H](CCCN1[S](
    C)(=O)=O)C#N; N#CC1CCCN(C1C)S(=O)(C)=O    		 (2R,3R)-2-methyl-1-(methylsulfonyl)piperidine-3-carbonitrile
    41302
    W2B
    ZINC000032491747    		 1 C11 H17 N3 O InChI=1S/C11H17N3O/c15-11
    (9-14-8-4-7-12-14)13-10-5
    -2-1-3-6-10/h4,7-8,10H,1-
    3,5-6,9H2,(H,13,15);
    GQNIKYNUDKESIO-UHFFFAOYSA-N    		 c1cnn(c1)CC(=O)NC2CCCCC2; O=C(Cn1cccn1)N
    C2CCCCC2; O=C(NC1CCCCC1)Cn1cccn1    		 N-cyclohexyl-2-(1H-pyrazol-1-yl)acetamide
    41303
    W2C    		 6 C22 H24 N4 O2 InChI=1S/C22H24N4O2/c23-1
    3-16-3-7-18(8-4-16)17-5-1
    -15(2-6-17)11-19(14-24)26
    -22(28)21-12-20(27)9-10-2
    5-21/h1-8,14,19-21,24-25,
    27H,9-12H2,(H,26,28)/b24-
    14+/t19-,20-,21-/m0/s1;
    IOCQAXABAZCRSK-QCXLXSPFSA-N    		 [H]/N=C/[C@H](Cc1ccc(cc1)c2ccc(cc2)C#N)N
    C(=O)[C@@H]3C[C@H](CCN3)O; c1cc(ccc1CC(C
    =N)NC(=O)C2CC(CCN2)O)c3ccc(cc3)C#N; O[CH
    ]1CCN[CH](C1)C(=O)N[CH](Cc2ccc(cc2)c3ccc
    (cc3)C#N)C=N; O[C@H]1CCN[C@@H](C1)C(=O)N
    [C@@H](Cc2ccc(cc2)c3ccc(cc3)C#N)C=N; O=C
    (NC(C=[N@H])Cc2ccc(c1ccc(C#N)cc1)cc2)C3N
    CCC(O)C3    		 (2S,4S)-N-[(2S)-1-azanylidene-3-[4-(4-cyanophenyl)phenyl]propan-2-yl]-4-oxidanyl-piperidine-2-carboxamide
    41304
    W2D
    CHEMBL3309989
    ZINC000098209544    		 1 C17 H14 N6 O4 S InChI=1S/C17H14N6O4S/c18-
    17-21-16-11-3-2-10(28(19,
    24)25)7-12(11)20-15(23(16
    )22-17)6-9-1-4-13-14(5-9)
    27-8-26-13/h1-5,7H,6,8H2,
    (H2,18,22)(H2,19,24,25);
    ZQQVJQOAKZOWGL-UHFFFAOYSA-N    		 c1cc2c(cc1Cc3nc4cc(ccc4c5n3nc(n5)N)S(=O)
    (=O)N)OCO2; O=S(=O)(N)c1cc2nc(n3nc(nc3c2
    cc1)N)Cc4ccc5OCOc5c4; Nc1nn2c(Cc3ccc4OCO
    c4c3)nc5cc(ccc5c2n1)[S](N)(=O)=O    		 2-amino-5-(1,3-benzodioxol-5-ylmethyl)[1,2,4]triazolo[1,5-c]quinazoline-8-sulfonamide
    41305
    W2E
    CHEMBL5267866
    ZINC000006394950    		 2 C16 H12 N2 O3 InChI=1S/C16H12N2O3/c1-21
    -16(20)11-8-6-10(7-9-11)1
    4-17-13-5-3-2-4-12(13)15(
    19)18-14/h2-9H,1H3,(H,17,
    18,19);
    WBNLAUIGSCBBTF-UHFFFAOYSA-N    		 COC(=O)c1ccc(cc1)C2=Nc3ccccc3C(=O)N2; O=
    C(OC)c3ccc(C2=Nc1c(cccc1)C(=O)N2)cc3    		 METHYL 4-(4-OXO-3,4-DIHYDROQUINAZOLIN-2-YL)BENZOATE
    41306
    W2F    		 2 C12 H12 Cl N3 O3 InChI=1S/C12H12ClN3O3/c13
    -8-5-6(14)1-2-7(8)11(18)1
    5-9-3-4-10(17)16-12(9)19/
    h1-2,5,9H,3-4,14H2,(H,15,
    18)(H,16,17,19)/t9-/m0/s1;
    ODBDBMXVJIBLEY-VIFPVBQESA-N    		 Nc1ccc(c(Cl)c1)C(=O)N[C@H]2CCC(=O)NC2=O;
    c1cc(c(cc1N)Cl)C(=O)NC2CCC(=O)NC2=O; Nc
    1ccc(c(Cl)c1)C(=O)N[CH]2CCC(=O)NC2=O; c1
    cc(c(cc1N)Cl)C(=O)N[C@H]2CCC(=O)NC2=O    		 4-azanyl-~{N}-[(3~{S})-2,6-bis(oxidanylidene)piperidin-3-yl]-2-chloranyl-benzamide
    41307
    W2G    		 2 C10 H12 O2 S InChI=1S/C10H12O2S/c11-10
    (12)9-3-1-2-8(9)7-4-5-13-
    6-7/h4-6,8-9H,1-3H2,(H,11
    ,12)/t8-,9-/m1/s1;
    GTNCFHPRVUWUBC-RKDXNWHRSA-N    		 C2C(c1ccsc1)C(C(O)=O)CC2; c1cscc1C2CCCC2
    C(=O)O; c1cscc1[C@H]2CCC[C@H]2C(=O)O; OC
    (=O)[CH]1CCC[CH]1c2cscc2; OC(=O)[C@@H]1C
    CC[C@@H]1c2cscc2    		 (1R,2S)-2-(thiophen-3-yl)cyclopentane-1-carboxylic acid
    41308
    W2H    		 2 C19 H19 N5 O3 S InChI=1S/C19H19N5O3S/c20-
    18-15-7-6-13(10-17(15)22-
    11-23-18)12-3-1-4-14(9-12
    )28(26,27)24-19(25)16-5-2
    -8-21-16/h1,3-4,6-7,9-11,
    16,21H,2,5,8H2,(H,24,25)(
    H2,20,22,23)/t16-/m1/s1;
    JRXNDYWEXINZFU-MRXNPFEDSA-N    		 c1cc(cc(c1)S(=O)(=O)NC(=O)C2CCCN2)c3ccc4
    c(c3)ncnc4N; c1cc(cc(c1)S(=O)(=O)NC(=O)[
    C@@H]2CCCN2)c3ccc4c(c3)ncnc4N; Nc1ncnc2c
    c(ccc12)c3cccc(c3)[S](=O)(=O)NC(=O)[C@H]
    4CCCN4; Nc1ncnc2cc(ccc12)c3cccc(c3)[S](=
    O)(=O)NC(=O)[CH]4CCCN4    		 (2~{S})-~{N}-[3-(4-azanylquinazolin-7-yl)phenyl]sulfonylpyrrolidine-2-carboxamide
    41309
    W2I
    ZINC000012480784    		 1 C12 H18 N2 O InChI=1S/C12H18N2O/c13-11
    -3-1-2-10(8-11)9-14-6-4-1
    2(15)5-7-14/h1-3,8,12,15H
    ,4-7,9,13H2;
    URVMBDCFIVHKBG-UHFFFAOYSA-N    		 c1cc(cc(c1)N)CN2CCC(CC2)O; Nc1cc(CN2CCC(
    O)CC2)ccc1; Nc1cccc(CN2CCC(O)CC2)c1    		 1-[(3-aminophenyl)methyl]piperidin-4-ol
    41310
    W2J
    ZINC000107114818    		 1 C7 H15 N O InChI=1S/C7H15NO/c1-6-2-7
    (5-9)4-8-3-6/h6-9H,2-5H2,
    1H3/t6-,7-/m1/s1;
    SSKKCWRWVKPDIA-RNFRBKRXSA-N    		 CC1CC(CNC1)CO; C[C@@H]1C[C@H](CNC1)CO; C
    [CH]1CNC[CH](CO)C1; C[C@H]1CNC[C@H](CO)C
    1; C1(CC(CO)CNC1)C    		 [(3R,5R)-5-methylpiperidin-3-yl]methanol
    41311
    W2K
    CHEMBL4286130
    ZINC000035996921    		 1 C22 H23 N5 O2 InChI=1S/C22H23N5O2/c1-26
    -10-12-27(13-11-26)19-4-2
    -17(3-5-19)21(28)25-20-14
    -18(15-24-22(20)29)16-6-8
    -23-9-7-16/h2-9,14-15H,10
    -13H2,1H3,(H,24,29)(H,25,
    28);
    GPWFEKSGAWXQOP-UHFFFAOYSA-N    		 O=C2NC=C(c1ccncc1)C=C2NC(=O)c3ccc(cc3)N4
    CCN(C)CC4; CN1CCN(CC1)c2ccc(cc2)C(=O)NC3
    =CC(=CNC3=O)c4ccncc4    		 4-(4-Methylpiperazin-1-yl)-N-(2-oxo-5-(pyridin-4-yl)-1,2-dihydropyridin-3-yl)benzamide
    41312
    W2L    		 1 C10 H20 O2 InChI=1S/C10H20O2/c1-4-8(
    2)7-9(3)5-6-10(11)12/h8-9
    H,4-7H2,1-3H3,(H,11,12)/t
    8-,9-/m0/s1;
    LMFRDZYWEWGVPW-IUCAKERBSA-N    		 CC[C@H](C)C[C@@H](C)CCC(=O)O; CCC(C)CC(C
    )CCC(=O)O; CC[C@H](C)C[C@@H](C)CCC(O)=O;
    CC[CH](C)C[CH](C)CCC(O)=O    		 (4~{S},6~{S})-4,6-dimethyloctanoic acid
    41313
    W2M    		 3 C12 H14 N2 O InChI=1S/C12H14N2O/c15-11
    -12(6-3-7-13-12)8-9-4-1-2
    -5-10(9)14-11/h1-2,4-5,13
    H,3,6-8H2,(H,14,15)/t12-/
    m1/s1;
    ABOZUPQQWCLVDB-GFCCVEGCSA-N    		 O=C1Nc2ccccc2C[C]13CCCN3; O=C1Nc2ccccc2C
    [C@]13CCCN3; c1ccc2c(c1)CC3(CCCN3)C(=O)N
    2; N3C2(Cc1c(cccc1)NC2=O)CCC3; c1ccc2c(c
    1)C[C@]3(CCCN3)C(=O)N2    		 (2R)-1',4'-dihydro-2'H-spiro[pyrrolidine-2,3'-quinolin]-2'-one
    41314
    W2N    		 2 C14 H13 F O InChI=1S/C14H13FO/c1-10(1
    6)11-6-8-12(9-7-11)13-4-2
    -3-5-14(13)15/h2-10,16H,1
    H3/t10-/m0/s1;
    TXGWVUKEBDNEBM-JTQLQIEISA-N    		 C[C@H](O)c1ccc(cc1)c2ccccc2F; C[C@@H](c1
    ccc(cc1)c2ccccc2F)O; C[CH](O)c1ccc(cc1)c
    2ccccc2F; CC(c1ccc(cc1)c2ccccc2F)O    		 (1~{S})-1-[4-(2-fluorophenyl)phenyl]ethanol
    41315
    W2O
    ZINC000019514483    		 1 C9 H12 N2 O InChI=1S/C9H12N2O/c10-8(9
    (11)12)6-7-4-2-1-3-5-7/h1
    -5,8H,6,10H2,(H2,11,12)/t
    8-/m1/s1;
    OBSIQMZKFXFYLV-MRVPVSSYSA-N    		 c1ccc(cc1)C[C@H](C(=O)N)N; N[CH](Cc1cccc
    c1)C(N)=O; NC(Cc1ccccc1)C(N)=O; c1ccc(cc
    1)CC(C(=O)N)N; N[C@H](Cc1ccccc1)C(N)=O    		 D-phenylalaninamide
    41316
    W2P
    ZINC000098209545    		 1 C27 H28 Cl F3 N6 O2 InChI=1S/C27H28ClF3N6O2/c
    1-36(2)12-4-7-24(38)32-11
    -14-37-13-10-22-25(37)26(
    34-17-33-22)35-19-8-9-23(
    21(28)16-19)39-20-6-3-5-1
    8(15-20)27(29,30)31/h3,5-
    6,8-10,13,15-17H,4,7,11-1
    2,14H2,1-2H3,(H,32,38)(H,
    33,34,35);
    NYVVVTXEFVDYBD-UHFFFAOYSA-N    		 CN(C)CCCC(=O)NCCn1ccc2ncnc(Nc3ccc(Oc4ccc
    c(c4)C(F)(F)F)c(Cl)c3)c12; FC(F)(F)c4cc(
    Oc1ccc(cc1Cl)Nc2ncnc3c2n(cc3)CCNC(=O)CCC
    N(C)C)ccc4; CN(C)CCCC(=O)NCCn1ccc2c1c(nc
    n2)Nc3ccc(c(c3)Cl)Oc4cccc(c4)C(F)(F)F    		 N-{2-[4-({3-chloro-4-[3-(trifluoromethyl)phenoxy]phenyl}amino)-5H-pyrrolo[3,2-d]pyrimidin-5-yl]ethyl}-4-(dimethylamino)butanamide
    41317
    W2Q    		 6 C24 H26 O4 InChI=1S/C24H26O4/c1-14-4
    -10-19(15-5-6-15)22(21(14
    )23(24(25)26)28-18-8-9-18
    )17-7-11-20-16(13-17)3-2-
    12-27-20/h4,7,10-11,13,15
    ,18,23H,2-3,5-6,8-9,12H2,
    1H3,(H,25,26)/t23-/m0/s1;
    IJYFYODKNOUTEK-QHCPKHFHSA-N    		 Cc1ccc(C2CC2)c(c3ccc4OCCCc4c3)c1[C@H](OC
    5CC5)C(O)=O; Cc1ccc(c(c1C(C(=O)O)OC2CC2)
    c3ccc4c(c3)CCCO4)C5CC5; Cc1ccc(c(c1[C@@H
    ](C(=O)O)OC2CC2)c3ccc4c(c3)CCCO4)C5CC5;
    Cc1ccc(C2CC2)c(c3ccc4OCCCc4c3)c1[CH](OC5
    CC5)C(O)=O    		 (2~{S})-2-[3-cyclopropyl-2-(3,4-dihydro-2~{H}-chromen-6-yl)-6-methyl-phenyl]-2-cyclopropyloxy-ethanoic acid
    41318
    W2R
    CHEMBL2322330
    ZINC000095585519    		 2 C29 H33 Cl N6 O4 InChI=1S/C29H33ClN6O4/c30
    -24-18-22(33-28-27-25(31-
    19-32-28)11-12-36(27)13-1
    5-39-16-14-37)9-10-26(24)
    40-23-8-4-7-21(17-23)35-2
    9(38)34-20-5-2-1-3-6-20/h
    4,7-12,17-20,37H,1-3,5-6,
    13-16H2,(H,31,32,33)(H2,3
    4,35,38);
    WDGCQQKABPWBPZ-UHFFFAOYSA-N    		 O=C(NC1CCCCC1)Nc5cccc(Oc2ccc(cc2Cl)Nc3nc
    nc4c3n(cc4)CCOCCO)c5; OCCOCCn1ccc2ncnc(N
    c3ccc(Oc4cccc(NC(=O)NC5CCCCC5)c4)c(Cl)c3
    )c12; c1cc(cc(c1)Oc2ccc(cc2Cl)Nc3c4c(ccn
    4CCOCCO)ncn3)NC(=O)NC5CCCCC5    		 1-{3-[2-chloro-4-({5-[2-(2-hydroxyethoxy)ethyl]-5H-pyrrolo[3,2-d]pyrimidin-4-yl}amino)phenoxy]phenyl}-3-cyclohexylurea
    41319
    W2S    		 1 C12 H14 O3 InChI=1S/C12H14O3/c1-8-4-
    2-3-5-9(8)10-6-15-7-11(10
    )12(13)14/h2-5,10-11H,6-7
    H2,1H3,(H,13,14)/t10-,11-
    /m0/s1;
    HRNZEMTYRBZUGX-QWRGUYRKSA-N    		 Cc1ccccc1[CH]2COC[CH]2C(O)=O; Cc1ccccc1[
    C@@H]2COC[C@@H]2C(O)=O; Cc1ccccc1[C@@H]2
    COC[C@@H]2C(=O)O; Cc1ccccc1C2COCC2C(=O)O
    ; c1ccc(c(c1)C2C(C(=O)O)COC2)C    		 (3R,4R)-4-(2-methylphenyl)oxolane-3-carboxylic acid
    41320
    W2T    		 1 C26 H24 Cl F N4 O3 InChI=1S/C26H24ClFN4O3/c1
    -13-22(29-15(3)24(13)32-2
    3(33)12-27)11-20-19-10-17
    (6-9-21(19)31-26(20)35)25
    (34)30-14(2)16-4-7-18(28)
    8-5-16/h4-11,14,29H,12H2,
    1-3H3,(H,30,34)(H,31,35)(
    H,32,33)/b20-11-/t14-/m1/
    s1;
    IDWBLFLYQVHAFH-LPKQHDGYSA-N    		 Cc1c([nH]c(c1NC(=O)CCl)C)C=C2c3cc(ccc3NC
    2=O)C(=O)NC(C)c4ccc(cc4)F; C[C@@H](NC(=O
    )c1ccc2NC(=O)C(=C\c3[nH]c(C)c(NC(=O)CCl)
    c3C)/c2c1)c4ccc(F)cc4; Cc1c([nH]c(c1NC(=
    O)CCl)C)/C=C\2/c3cc(ccc3NC2=O)C(=O)N[C@H
    ](C)c4ccc(cc4)F; Fc1ccc(cc1)C(C)NC(=O)c1
    cc\2c(cc1)NC(=O)C/2=C/c1[NH]c(C)c(NC(=O)
    CCl)c1C; C[CH](NC(=O)c1ccc2NC(=O)C(=Cc3[
    nH]c(C)c(NC(=O)CCl)c3C)c2c1)c4ccc(F)cc4    		 (3Z)-3-{[4-(2-chloroacetamido)-3,5-dimethyl-1H-pyrrol-2-yl]methylidene}-N-[(1R)-1-(4-fluorophenyl)ethyl]-2-oxo-2,3-dihydro-1H-indole-5-carboxamide
    41321
    W2U
    ZINC000000117564    		 1 C9 H12 N2 O2 InChI=1S/C9H12N2O2/c1-7(9
    (12)11-10)13-8-5-3-2-4-6-
    8/h2-7H,10H2,1H3,(H,11,12
    )/t7-/m0/s1;
    GSFLSJRVNIXWKZ-ZETCQYMHSA-N    		 CC(C(=O)NN)Oc1ccccc1; CC(Oc1ccccc1)C(=O)
    NN; C[C@@H](C(=O)NN)Oc1ccccc1; C[CH](Oc1
    ccccc1)C(=O)NN; C[C@H](Oc1ccccc1)C(=O)NN    		 (2S)-2-phenoxypropanehydrazide
    41322
    W2V    		 1 C13 H16 O4 InChI=1S/C13H16O4/c1-16-1
    0-4-2-3-9(7-10)11-5-6-17-
    8-12(11)13(14)15/h2-4,7,1
    1-12H,5-6,8H2,1H3,(H,14,1
    5)/t11-,12-/m1/s1;
    RGWPZWUASAWZRN-VXGBXAGGSA-N    		 COc1cccc(c1)[C@H]2CCOC[C@H]2C(=O)O; c2c(
    C1CCOCC1C(O)=O)cc(cc2)OC; COc1cccc(c1)[C
    H]2CCOC[CH]2C(O)=O; COc1cccc(c1)[C@H]2CC
    OC[C@H]2C(O)=O; COc1cccc(c1)C2CCOCC2C(=O
    )O    		 (3S,4S)-4-(3-methoxyphenyl)oxane-3-carboxylic acid
    41323
    W2W    		 3 C26 H28 F N7 O3 S InChI=1S/C26H28FN7O3S/c1-
    17-25(29-23-7-6-21(13-22(
    23)27)38(36,37)32-11-9-31
    (2)10-12-32)30-24-8-3-18(
    15-33(24)26(17)35)19-14-2
    8-34(16-19)20-4-5-20/h3,6
    -8,13-16,20,29H,4-5,9-12H
    2,1-2H3;
    JYTISQGEFSHUIR-UHFFFAOYSA-N    		 CC1=C(N=C2C=CC(=CN2C1=O)c3cnn(c3)C4CC4)N
    c5ccc(cc5F)S(=O)(=O)N6CCN(CC6)C; CN1CCN(
    CC1)[S](=O)(=O)c2ccc(NC3=C(C)C(=O)N4C=C(
    C=CC4=N3)c5cnn(c5)C6CC6)c(F)c2    		 7-(1-cyclopropylpyrazol-4-yl)-2-[[2-fluoranyl-4-(4-methylpiperazin-1-yl)sulfonyl-phenyl]amino]-3-methyl-pyrido[1,2-a]pyrimidin-4-one
    41324
    W2X
    ZINC000103560140    		 2 C15 H24 N2 O8 S InChI=1S/C15H24N2O8S/c1-7
    (6-18)12(14(22)23)25-15(2
    4)11(8(2)26)17-10(19)5-3-
    4-9(16)13(20)21/h7,9,11-1
    2,18,26H,2-6,16H2,1H3,(H,
    17,19)(H,20,21)(H,22,23)/
    t7-,9+,11+,12-/m1/s1;
    FZALWIBTYQBPKC-NYBSVBNRSA-N    		 C[C@H](CO)[C@@H](OC(=O)[C@@H](NC(=O)CCC[
    C@H](N)C(O)=O)C(S)=C)C(O)=O; O=C(OC(C(=O
    )O)C(C)CO)C(NC(=O)CCCC(C(=O)O)N)C(\S)=C;
    C[C@H](CO)[C@H](C(=O)O)OC(=O)[C@H](C(=C
    )S)NC(=O)CCC[C@@H](C(=O)O)N; C[CH](CO)[C
    H](OC(=O)[CH](NC(=O)CCC[CH](N)C(O)=O)C(S
    )=C)C(O)=O; CC(CO)C(C(=O)O)OC(=O)C(C(=C)
    S)NC(=O)CCCC(C(=O)O)N    		 N~6~-[(1R)-1-({[(1R,2R)-1-CARBOXY-3-HYDROXY-2-METHYLPROPYL]OXY}CARBONYL)-2-MERCAPTOPROP-2-EN-1-YL]-6-OXO-L-LYSINE
    41325
    W2Y    		 1 C8 H16 N2 O3 S InChI=1S/C8H16N2O3S/c1-6-
    7(8(9)11)4-3-5-10(6)14(2,
    12)13/h6-7H,3-5H2,1-2H3,(
    H2,9,11)/t6-,7-/m0/s1;
    ZHLDXLSBRBBGSZ-BQBZGAKWSA-N    		 C[CH]1[CH](CCCN1[S](C)(=O)=O)C(N)=O; NC(
    C1CCCN(S(C)(=O)=O)C1C)=O; C[C@H]1[C@H](C
    CCN1S(=O)(=O)C)C(=O)N; C[C@H]1[C@H](CCCN
    1[S](C)(=O)=O)C(N)=O; CC1C(CCCN1S(=O)(=O
    )C)C(=O)N    		 (2S,3S)-2-methyl-1-(methylsulfonyl)piperidine-3-carboxamide
    41326
    W2Z    		 2 C21 H27 N3 O3 S InChI=1S/C21H27N3O3S/c1-2
    -28(26,27)23-11-9-21(10-1
    2-23)8-7-17(20(21)25)19-1
    6-6-4-3-5-15(16)18-13-22-
    14-24(18)19/h3-6,13-14,17
    ,19-20,25H,2,7-12H2,1H3/t
    17-,19+,20+/m0/s1;
    WFTNBEBSRJTXNN-DFQSSKMNSA-N    		 CCS(=O)(=O)N1CCC2(CC[C@H]([C@H]2O)[C@H]3
    c4ccccc4-c5n3cnc5)CC1; CC[S](=O)(=O)N1CC
    C2(CC[C@H]([C@H]2O)[C@@H]3n4cncc4c5ccccc
    35)CC1; CCS(=O)(=O)N1CCC2(CCC(C2O)C2c3cc
    ccc3c3cncn32)CC1; CCS(=O)(=O)N1CCC2(CCC(
    C2O)C3c4ccccc4-c5n3cnc5)CC1; CC[S](=O)(=
    O)N1CCC2(CC[CH]([CH]2O)[CH]3n4cncc4c5ccc
    cc35)CC1    		 (1R,2S)-8-(ethanesulfonyl)-2-[(4R,5S,9aM)-5H-imidazo[5,1-a]isoindol-5-yl]-8-azaspiro[4.5]decan-1-ol
    41327
    W30
    CHEMBL3818649
    ZINC000584905749    		 2 C17 H24 N4 O InChI=1S/C17H24N4O/c1-13-
    8-15(20-17(18)9-13)5-4-14
    -10-16(12-19-11-14)21(2)6
    -7-22-3/h8-12H,4-7H2,1-3H
    3,(H2,18,20);
    PDIACSYIIWCGFI-UHFFFAOYSA-N    		 COCCN(C)c1cncc(CCc2cc(C)cc(N)n2)c1; Cc1c
    c(nc(c1)N)CCc2cc(cnc2)N(C)CCOC    		 6-(2-(5-((2-methoxyethyl)(methyl)amino)pyridin-3-yl)ethyl)-4-methylpyridin-2-amine
    41328
    W31
    ZINC000263621036    		 4 C28 H23 Cl3 O4 S InChI=1S/C28H23Cl3O4S/c1-
    16(18-6-3-2-4-7-18)35-26(
    34)13-17-10-11-20(29)25(1
    2-17)36-28-23(32)14-19(15
    -24(28)33)27-21(30)8-5-9-
    22(27)31/h2-12,16,19,32H,
    13-15H2,1H3/t16-,19-/m0/s
    1;
    SGKXXAIIXVXKBG-LPHOPBHVSA-N    		 C[C@H](OC(=O)Cc1ccc(Cl)c(SC2=C(O)C[C@@H]
    (CC2=O)c3c(Cl)cccc3Cl)c1)c4ccccc4; C[C@@
    H](c1ccccc1)OC(=O)Cc2ccc(c(c2)SC3=C(C[C@
    @H](CC3=O)c4c(cccc4Cl)Cl)O)Cl; CC(c1cccc
    c1)OC(=O)Cc2ccc(c(c2)SC3=C(CC(CC3=O)c4c(
    cccc4Cl)Cl)O)Cl; C[CH](OC(=O)Cc1ccc(Cl)c
    (SC2=C(O)C[CH](CC2=O)c3c(Cl)cccc3Cl)c1)c
    4ccccc4; O=C(OC(c1ccccc1)C)Cc4cc(SC3=C(O
    )CC(c2c(Cl)cccc2Cl)CC3=O)c(Cl)cc4    		 (1S)-1-phenylethyl (4-chloro-3-{[(4S)-4-(2,6-dichlorophenyl)-2-hydroxy-6-oxocyclohex-1-en-1-yl]sulfanyl}phenyl)acetate
    41329
    W32
    CHEMBL2348415
    ZINC000095603165    		 1 C25 H23 Cl F3 N5 O4 S InChI=1S/C25H23ClF3N5O4S/
    c1-39(36,37)10-9-31-24(35
    )15-7-8-30-22-19(11-15)23
    (33-14-32-22)34-17-5-6-21
    (20(26)13-17)38-18-4-2-3-
    16(12-18)25(27,28)29/h2-6
    ,11-14H,7-10H2,1H3,(H,31,
    35)(H2,30,32,33,34);
    QRXMEGUJRZKMEO-UHFFFAOYSA-N    		 FC(F)(F)c4cc(Oc1ccc(cc1Cl)Nc3ncnc2c3C=C(
    C(=O)NCCS(=O)(=O)C)CCN2)ccc4; CS(=O)(=O)
    CCNC(=O)C1=Cc2c(ncnc2Nc3ccc(c(c3)Cl)Oc4c
    ccc(c4)C(F)(F)F)NCC1; C[S](=O)(=O)CCNC(=
    O)C1=Cc2c(NCC1)ncnc2Nc3ccc(Oc4cccc(c4)C(
    F)(F)F)c(Cl)c3    		 4-({3-chloro-4-[3-(trifluoromethyl)phenoxy]phenyl}amino)-N-[2-(methylsulfonyl)ethyl]-8,9-dihydro-7H-pyrimido[4,5-b]azepine-6-carboxamide
    41330
    W33
    CHEMBL6444
    DB08719    		 1 C18 H21 Cl N2 O3 InChI=1S/C18H21ClN2O3/c1-
    13-11-15(24-21-13)5-3-2-4
    -9-22-17-7-6-14(12-16(17)
    19)18-20-8-10-23-18/h6-7,
    11-12H,2-5,8-10H2,1H3;
    FCSKOFQQCWLGMV-UHFFFAOYSA-N    		 Cc1cc(on1)CCCCCOc2ccc(cc2Cl)C3=NCCO3; Cc
    1cc(CCCCCOc2ccc(cc2Cl)C3=NCCO3)on1; Clc2
    c(OCCCCCc1onc(c1)C)ccc(c2)C3=NCCO3    		 5-(5-(6-CHLORO-4-(4,5-DIHYDRO-2-OXAZOLYL)PHENOXY)PENTYL)-3-METHYL ISOXAZOLE;
    COMPOUND VII
    41331
    W34    		 2 C12 H17 N O2 InChI=1S/C12H17NO2/c1-14-
    10-4-2-3-9(7-10)11-5-6-15
    -8-12(11)13/h2-4,7,11-12H
    ,5-6,8,13H2,1H3/t11-,12-/
    m0/s1;
    RNGNQMRREZVUSH-RYUDHWBXSA-N    		 COc1cccc(c1)C2CCOCC2N; COc1cccc(c1)[CH]2
    CCOC[CH]2N; C1(C(N)COCC1)c2cccc(c2)OC; C
    Oc1cccc(c1)[C@@H]2CCOC[C@@H]2N    		 (3R,4S)-4-(3-methoxyphenyl)oxan-3-amine
    41332
    W35
    CHEMBL266800
    DB08720    		 4 C18 H22 N2 O3 InChI=1S/C18H22N2O3/c1-14
    -13-17(23-20-14)5-3-2-4-1
    1-21-16-8-6-15(7-9-16)18-
    19-10-12-22-18/h6-9,13H,2
    -5,10-12H2,1H3;
    IWZDYGHUSXWPPM-UHFFFAOYSA-N    		 Cc1cc(on1)CCCCCOc2ccc(cc2)C3=NCCO3; N1=C
    (OCC1)c3ccc(OCCCCCc2onc(c2)C)cc3; Cc1cc(
    CCCCCOc2ccc(cc2)C3=NCCO3)on1    		 5-(5-(4-(4,5-DIHYDRO-2-OXAZOLY)PHENOXY)PENTYL)-3-METHYL ISOXAZOLE;
    WIN VI;
    WIN 52035
    41333
    W36
    ZINC000022164121    		 1 C9 H13 F N2 O2 S InChI=1S/C9H13FN2O2S/c1-7
    -2-3-8(6-9(7)10)12-15(13,
    14)5-4-11/h2-3,6,12H,4-5,
    11H2,1H3;
    OCSCDNBRMDMHFR-UHFFFAOYSA-N    		 O=S(=O)(Nc1ccc(C)c(F)c1)CCN; Cc1ccc(N[S]
    (=O)(=O)CCN)cc1F; Cc1ccc(cc1F)NS(=O)(=O)
    CCN    		 2-amino-N-(3-fluoro-4-methylphenyl)ethane-1-sulfonamide
    41334
    W37
    CHEMBL65024
    ZINC000001546454    		 3 C25 H29 Br N2 O InChI=1S/C25H29BrN2O/c1-3
    -16-28(2)17-6-4-5-7-18-29
    -23-12-13-24-21(19-23)14-
    15-27-25(24)20-8-10-22(26
    )11-9-20/h3,8-15,19H,1,4-
    7,16-18H2,2H3;
    PPLTVWUUFGVURW-UHFFFAOYSA-N    		 CN(CCCCCCOc1ccc2c(c1)ccnc2c3ccc(cc3)Br)C
    C=C; CN(CCCCCCOc1ccc2c(ccnc2c3ccc(Br)cc3
    )c1)CC=C; C[N@@](CCCCCCOc1ccc2c(c1)ccnc2
    c3ccc(cc3)Br)CC=C; Brc3ccc(c2nccc1cc(OCC
    CCCCN(C\C=C)C)ccc12)cc3    		 N-(6-{[1-(4-BROMOPHENYL)ISOQUINOLIN-6-YL]OXY}HEXYL)-N-METHYLPROP-2-EN-1-AMINE
    41335
    W38    		 1 C21 H26 F3 N5 O2 InChI=1S/C21H26F3N5O2/c1-
    13(2)18-27-15(14-7-16(17(
    25)26-8-14)31-21(22,23)24
    )9-29(18)20-10-19(11-20,1
    2-20)28-3-5-30-6-4-28/h7-
    9,13H,3-6,10-12H2,1-2H3,(
    H2,25,26)/t19-,20+;
    SQLZBMRCYZHGQH-BGYRXZFFSA-N    		 CC(C)c1nc(cn1C23CC(C2)(C3)N4CCOCC4)c5cnc
    (N)c(OC(F)(F)F)c5; CC(C)c1nc(cn1C23CC(C2
    )(C3)N4CCOCC4)c5cc(c(nc5)N)OC(F)(F)F    		 5-[1-(3-morpholin-4-yl-1-bicyclo[1.1.1]pentanyl)-2-propan-2-yl-imidazol-4-yl]-3-(trifluoromethyloxy)pyridin-2-amine
    41336
    W39    		 1 C22 H23 F3 N8 O InChI=1S/C22H23F3N8O/c1-2
    1(27)6-10-33(11-7-21)15-5
    -3-9-29-19(15)32-20(34)17
    -18(26)30-12-14(31-17)16-
    13(22(23,24)25)4-2-8-28-1
    6/h2-5,8-9,12H,6-7,10-11,
    27H2,1H3,(H2,26,30)(H,29,
    32,34);
    XXJXHXJWQSCNPX-UHFFFAOYSA-N    		 CC1(CCN(CC1)c2cccnc2NC(=O)c3c(ncc(n3)c4c
    (cccn4)C(F)(F)F)N)N; CC1(N)CCN(CC1)c2ccc
    nc2NC(=O)c3nc(cnc3N)c4ncccc4C(F)(F)F; FC
    (F)(F)c1cccnc1c1cnc(N)c(n1)C(=O)Nc1ncccc
    1N1CCC(C)(N)CC1    		 (6M)-3-amino-N-[3-(4-amino-4-methylpiperidin-1-yl)pyridin-2-yl]-6-[3-(trifluoromethyl)pyridin-2-yl]pyrazine-2-carboxamide
    41337
    W3A
    ZINC000002531016    		 1 C5 H5 Br N2 O2 InChI=1S/C5H5BrN2O2/c6-4-
    1-7-8(2-4)3-5(9)10/h1-2H,
    3H2,(H,9,10);
    WRXIKBHQDRMYJJ-UHFFFAOYSA-N    		 c1c(cn(n1)CC(=O)O)Br; n1cc(cn1CC(=O)O)Br
    ; OC(=O)Cn1cc(Br)cn1    		 (4-bromo-1H-pyrazol-1-yl)acetic acid
    41338
    W3B
    ZINC000040468783    		 1 C10 H10 Cl F2 N O3 InChI=1S/C10H10ClF2NO3/c1
    -16-9(15)5-14-6-2-3-8(7(1
    1)4-6)17-10(12)13/h2-4,10
    ,14H,5H2,1H3;
    KAJAOEWVGLEYCS-UHFFFAOYSA-N    		 Clc1cc(ccc1OC(F)F)NCC(=O)OC; COC(=O)CNc1
    ccc(OC(F)F)c(Cl)c1; COC(=O)CNc1ccc(c(c1)
    Cl)OC(F)F    		 methyl N-[3-chloro-4-(difluoromethoxy)phenyl]glycinate
    41339
    W3C    		 1 C16 H13 F7 N4 O2 InChI=1S/C16H13F7N4O2/c17
    -13-4-14(5-13,6-13)27-3-8
    (26-12(27)10(28)15(18,19)
    20)7-1-9(11(24)25-2-7)29-
    16(21,22)23/h1-3,10,28H,4
    -6H2,(H2,24,25)/t10-,13-,
    14+/m1/s1;
    XUOJHVFYSAMHNK-HONMWMINSA-N    		 Nc1ncc(cc1OC(F)(F)F)c2cn(c(n2)[C@@H](O)C
    (F)(F)F)C34CC(F)(C3)C4; Nc1ncc(cc1OC(F)(
    F)F)c2cn(c(n2)[CH](O)C(F)(F)F)C34CC(F)(C
    3)C4; c1c(cnc(c1OC(F)(F)F)N)c2cn(c(n2)C(
    C(F)(F)F)O)C34CC(C3)(C4)F; c1c(cnc(c1OC(
    F)(F)F)N)c2cn(c(n2)[C@H](C(F)(F)F)O)C34C
    C(C3)(C4)F    		 (1R)-1-[4-[6-azanyl-5-(trifluoromethyloxy)pyridin-3-yl]-1-(3-fluoranyl-1-bicyclo[1.1.1]pentanyl)imidazol-2-yl]-2,2,2-tris(fluoranyl)ethanol
    41340
    W3D
    ZINC000585134740    		 1 C7 H6 Br N O3 InChI=1S/C7H6BrNO3/c8-5-1
    -2-9(4-7(11)12)6(10)3-5/h
    1-3H,4H2,(H,11,12);
    INCAMIFWGMKSNK-UHFFFAOYSA-N    		 C1=CN(C(=O)C=C1Br)CC(=O)O; OC(=O)CN1C=CC
    (=CC1=O)Br; C1=CN(C(C=C1Br)=O)CC(=O)O    		 (4-bromo-2-oxopyridin-1(2H)-yl)acetic acid
    41341
    W3F    		 2 C30 H27 F N4 O5 InChI=1S/C30H27FN4O5/c1-1
    5-24(32-17(3)26(15)35-30(
    39)27(36)25-5-4-12-40-25)
    14-22-21-13-19(8-11-23(21
    )34-29(22)38)28(37)33-16(
    2)18-6-9-20(31)10-7-18/h4
    -14,16,27,32,36H,1-3H3,(H
    ,33,37)(H,34,38)(H,35,39)
    /b22-14-/t16-,27+/m1/s1;
    XSBCFLGDNDHVIP-ZQAWARHGSA-N    		 C[C@@H](NC(=O)c1ccc2NC(=O)C(=C\c3[nH]c(C
    )c(NC(=O)[C@@H](O)c4occc4)c3C)/c2c1)c5cc
    c(F)cc5; Cc1c([nH]c(c1NC(=O)C(c2ccco2)O)
    C)C=C3c4cc(ccc4NC3=O)C(=O)NC(C)c5ccc(cc5
    )F; O=C(Nc1c(C)c(/C=C2/c3cc(ccc3NC2=O)C(
    =O)NC(C)c2ccc(F)cc2)[NH]c1C)C(O)c1ccco1;
    Cc1c([nH]c(c1NC(=O)[C@H](c2ccco2)O)C)/C
    =C\3/c4cc(ccc4NC3=O)C(=O)N[C@H](C)c5ccc(
    cc5)F; C[CH](NC(=O)c1ccc2NC(=O)C(=Cc3[nH
    ]c(C)c(NC(=O)[CH](O)c4occc4)c3C)c2c1)c5c
    cc(F)cc5    		 (3Z)-N-[(1R)-1-(4-fluorophenyl)ethyl]-3-[(4-{[(2S)-2-(furan-2-yl)-2-hydroxyacetyl]amino}-3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-2-oxo-2,3-dihydro-1H-indole-5-carboxamide
    41342
    W3G
    CHEMBL3228881
    ZINC000008672864    		 27 C4 H4 N2 O InChI=1S/C4H4N2O/c7-4-2-1
    -3-5-6-4/h1-3H,(H,6,7);
    AAILEWXSEQLMNI-UHFFFAOYSA-N    		 C1=CC(=O)NN=C1; O=C1NN=CC=C1; N1N=CC=CC1
    =O    		 pyridazin-3(2H)-one
    41343
    W3H
    ZINC000000105996    		 2 C10 H11 Cl O4 S InChI=1S/C10H11ClO4S/c1-7
    (6-10(12)13)16(14,15)9-4-
    2-8(11)3-5-9/h2-5,7H,6H2,
    1H3,(H,12,13)/t7-/m1/s1;
    NPUIQANQRDIHLU-SSDOTTSWSA-N    		 O=S(=O)(c1ccc(Cl)cc1)C(C)CC(=O)O; CC(CC(
    =O)O)S(=O)(=O)c1ccc(cc1)Cl; C[CH](CC(O)=
    O)[S](=O)(=O)c1ccc(Cl)cc1; C[C@H](CC(O)=
    O)[S](=O)(=O)c1ccc(Cl)cc1; C[C@H](CC(=O)
    O)S(=O)(=O)c1ccc(cc1)Cl    		 (3R)-3-(4-chlorobenzene-1-sulfonyl)butanoic acid
    41344
    W3I    		 1 C22 H28 F3 N5 O3 InChI=1S/C22H28F3N5O3/c1-
    13(2)17(31)19-28-15(14-7-
    16(18(26)27-8-14)33-22(23
    ,24)25)9-30(19)21-10-20(1
    1-21,12-21)29-3-5-32-6-4-
    29/h7-9,13,17,31H,3-6,10-
    12H2,1-2H3,(H2,26,27)/t17
    -,20-,21+/m0/s1;
    KAUITHCNCVKECM-DZFGPLHGSA-N    		 CC(C)[CH](O)c1nc(cn1C23CC(C2)(C3)N4CCOCC
    4)c5cnc(N)c(OC(F)(F)F)c5; CC(C)[C@H](O)c
    1nc(cn1C23CC(C2)(C3)N4CCOCC4)c5cnc(N)c(O
    C(F)(F)F)c5; CC(C)C(c1nc(cn1C23CC(C2)(C3
    )N4CCOCC4)c5cc(c(nc5)N)OC(F)(F)F)O; CC(C
    )[C@@H](c1nc(cn1C23CC(C2)(C3)N4CCOCC4)c5
    cc(c(nc5)N)OC(F)(F)F)O    		 (1S)-1-[4-[6-azanyl-5-(trifluoromethyloxy)pyridin-3-yl]-1-(3-morpholin-4-yl-1-bicyclo[1.1.1]pentanyl)imidazol-2-yl]-2-methyl-propan-1-ol
    41345
    W3J
    CHEMBL158626
    ZINC000001728936    		 6 C4 H9 N3 InChI=1S/C4H9N3/c5-4-6-2-
    1-3-7-4/h1-3H2,(H3,5,6,7);
    PEHDFSFYZKSKGH-UHFFFAOYSA-N    		 NC1=NCCCN1; C1CNC(=NC1)N; N1C(N)=NCCC1 1,4,5,6-tetrahydropyrimidin-2-amine
    41346
    W3K    		 2 C16 H17 N3 InChI=1S/C16H17N3/c1-11-4
    -9-14-15(10-11)18-16(17-1
    4)12-5-7-13(8-6-12)19(2)3
    /h4-10H,1-3H3,(H,17,18);
    DCBQWCSRVVGWAN-UHFFFAOYSA-N    		 CN(C)c1ccc(cc1)c2[nH]c3ccc(C)cc3n2; Cc1c
    cc2c(c1)nc([nH]2)c3ccc(cc3)N(C)C    		 N,N-dimethyl-4-(5-methyl-1H-benzimidazol-2-yl)aniline
    41347
    W3M
    ZINC000026898378    		 6 C4 H3 N3 InChI=1S/C4H3N3/c5-1-4-2-
    6-3-7-4/h2-3H,(H,6,7);
    NWVGXXPWOYZODV-UHFFFAOYSA-N    		 c1c([nH]cn1)C#N; n1cncc1C#N; N#Cc1[nH]cn
    c1    		 1H-imidazole-5-carbonitrile
    41348
    W3N    		 2 C22 H18 N6 O2 InChI=1S/C22H18N6O2/c1-13
    (14-4-2-5-15(8-14)19-10-2
    3-12-24-19)28-11-18(21(29
    )26-22(28)30)17-7-3-6-16-
    9-25-27-20(16)17/h2-13H,1
    H3,(H,23,24)(H,25,27)(H,2
    6,29,30)/t13-/m0/s1;
    RGEIAXNRJWEHFV-ZDUSSCGKSA-N    		 C[CH](N1C=C(C(=O)NC1=O)c2cccc3cn[nH]c23)
    c4cccc(c4)c5c[nH]cn5; CC(c1cccc(c1)c2c[n
    H]cn2)N3C=C(C(=O)NC3=O)c4cccc5c4[nH]nc5;
    C[C@H](N1C=C(C(=O)NC1=O)c2cccc3cn[nH]c2
    3)c4cccc(c4)c5c[nH]cn5; C[C@@H](c1cccc(c
    1)c2c[nH]cn2)N3C=C(C(=O)NC3=O)c4cccc5c4[
    nH]nc5    		 1-[(1S)-1-[3-(1H-imidazol-4-yl)phenyl]ethyl]-5-(1H-indazol-7-yl)pyrimidine-2,4-dione
    41349
    W3O    		 10 C15 H27 N2 O2 Si InChI=1S/C15H26N2O2Si/c1-
    15(2,3)20(4,5)19-11-7-10-
    17-9-6-8-13(12-17)14(16)1
    8/h6,8-9,12H,7,10-11H2,1-
    5H3,(H-,16,18)/p+1;
    IGAWBMMYKICDLH-UHFFFAOYSA-O    		 O=C(N)c1ccc[n+](CCCO[Si](C)(C)C(C)(C)C)c
    1; CC(C)(C)[Si](C)(C)OCCC[n+]1cccc(c1)C(
    =O)N; CC(C)(C)[Si](C)(C)OCCC[n+]1cccc(c1
    )C(N)=O    		 1-[3-[~{tert}-butyl(dimethyl)silyl]oxypropyl]pyridine-3-carboxamide
    41350
    W3P
    CHEMBL261758
    ZINC000002527922    		 1 C8 H6 N2 InChI=1S/C8H6N2/c1-3-7-4-
    2-6-10-8(7)9-5-1/h1-6H;
    FLBAYUMRQUHISI-UHFFFAOYSA-N    		 c1cc2cccnc2nc1; n1cccc2cccnc12; c1cnc2nc
    ccc2c1    		 1,8-naphthyridine
    41351
    W3Q
    ZINC000001403447    		 1 C9 H12 N2 O2 InChI=1S/C9H12N2O2/c1-13-
    8-5-3-2-4-7(8)6-11-9(10)1
    2/h2-5H,6H2,1H3,(H3,10,11
    ,12);
    BKNUTQQQAPBRAR-UHFFFAOYSA-N    		 COc1ccccc1CNC(=O)N; COc1ccccc1CNC(N)=O N-[(2-methoxyphenyl)methyl]urea
    41352
    W3R    		 2 C19 H16 N4 O2 InChI=1S/C19H16N4O2/c1-12
    (13-6-3-2-4-7-13)23-11-16
    (18(24)21-19(23)25)15-9-5
    -8-14-10-20-22-17(14)15/h
    2-12H,1H3,(H,20,22)(H,21,
    24,25)/t12-/m0/s1;
    NGIUEWQDJPVTOK-LBPRGKRZSA-N    		 CC(c1ccccc1)N2C=C(C(=O)NC2=O)c3cccc4c3[n
    H]nc4; C[C@H](N1C=C(C(=O)NC1=O)c2cccc3cn
    [nH]c23)c4ccccc4; C[C@@H](c1ccccc1)N2C=C
    (C(=O)NC2=O)c3cccc4c3[nH]nc4; C[CH](N1C=
    C(C(=O)NC1=O)c2cccc3cn[nH]c23)c4ccccc4    		 5-(1H-indazol-7-yl)-1-[(1S)-1-phenylethyl]pyrimidine-2,4-dione
    41353
    W3S
    ZINC000008616242    		 16 C6 H6 N4 InChI=1S/C6H6N4/c7-6-9-8-
    5-3-1-2-4-10(5)6/h1-4H,(H
    2,7,9);
    NCZQAIFOXJOCFI-UHFFFAOYSA-N    		 c1ccn2c(c1)nnc2N; Nc1nnc2ccccn12; n2c(n1
    ccccc1n2)N    		 [1,2,4]triazolo[4,3-a]pyridin-3-amine
    41354
    W3T    		 1 C35 H33 F3 N6 O3 InChI=1S/C35H33F3N6O3/c1-
    3-25-28(37)8-5-20-11-24(4
    6)12-26(29(20)25)31-30(38
    )32-27(14-39-31)33(42-16-
    22-6-7-23(17-42)44(22)19(
    2)45)41-34(40-32)47-18-35
    -9-4-10-43(35)15-21(36)13
    -35/h1,5,8,11-12,14,21-23
    ,46H,4,6-7,9-10,13,15-18H
    2,2H3/t21-,22-,23+,35+/m1
    /s1;
    WZSXTLIRLWGGQT-BEOMGMIOSA-N    		 CC(=O)N1[CH]2CC[CH]1CN(C2)c3nc(OC[C]45CC
    CN4C[CH](F)C5)nc6c(F)c(ncc36)c7cc(O)cc8c
    cc(F)c(C#C)c78; CC(=O)N1[C@H]2CC[C@@H]1C
    N(C2)c3nc(OC[C@@]45CCCN4C[C@H](F)C5)nc6c
    (F)c(ncc36)c7cc(O)cc8ccc(F)c(C#C)c78; CC
    (=O)N1C2CCC1CN(C2)c3c4cnc(c(c4nc(n3)OCC5
    6CCCN5CC(C6)F)F)c7cc(cc8c7c(c(cc8)F)C#C)
    O; CC(=O)N1[C@@H]2CC[C@H]1CN(C2)c3c4cnc(
    c(c4nc(n3)OC[C@@]56CCCN5C[C@@H](C6)F)F)c
    7cc(cc8c7c(c(cc8)F)C#C)O    		 1-[(1~{S},5~{R})-3-[7-(8-ethynyl-7-fluoranyl-3-oxidanyl-naphthalen-1-yl)-8-fluoranyl-2-[[(2~{R},8~{S})-2-fluoranyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]ethanone
    41355
    W3U
    ZINC000002559736    		 13 C11 H10 N2 O2 InChI=1S/C11H10N2O2/c14-1
    1(15)10-6-12-13(8-10)7-9-
    4-2-1-3-5-9/h1-6,8H,7H2,(
    H,14,15);
    KGDOHXYALMXHLF-UHFFFAOYSA-N    		 OC(=O)c1cnn(Cc2ccccc2)c1; O=C(O)c1cn(Cc2
    ccccc2)nc1; c1ccc(cc1)Cn2cc(cn2)C(=O)O    		 1-benzyl-1H-pyrazole-4-carboxylic acid
    41356
    W3V
    ZINC000004206640    		 1 C7 H12 N2 O3 InChI=1S/C7H12N2O3/c8-7(1
    2)9-3-1-5(2-4-9)6(10)11/h
    5H,1-4H2,(H2,8,12)(H,10,1
    1);
    SIYQEPJUSPTPGW-UHFFFAOYSA-N    		 N1(CCC(CC1)C(O)=O)C(N)=O; C1CN(CCC1C(=O)
    O)C(=O)N; NC(=O)N1CCC(CC1)C(O)=O    		 1-carbamoylpiperidine-4-carboxylic acid
    41357
    W3W    		 1 C21 H16 F2 N4 O2 InChI=1S/C21H16F2N4O2/c1-
    12(13-3-2-4-14(5-13)19-9-
    24-11-25-19)27-10-18(20(2
    8)26-21(27)29)15-6-16(22)
    8-17(23)7-15/h2-12H,1H3,(
    H,24,25)(H,26,28,29)/t12-
    /m0/s1;
    BZAXKVPYXQKLNZ-LBPRGKRZSA-N    		 C[CH](N1C=C(C(=O)NC1=O)c2cc(F)cc(F)c2)c3
    cccc(c3)c4[nH]cnc4; C[C@H](N1C=C(C(=O)NC
    1=O)c2cc(F)cc(F)c2)c3cccc(c3)c4[nH]cnc4;
    CC(c1cccc(c1)c2cnc[nH]2)N3C=C(C(=O)NC3=
    O)c4cc(cc(c4)F)F; C[C@@H](c1cccc(c1)c2cn
    c[nH]2)N3C=C(C(=O)NC3=O)c4cc(cc(c4)F)F    		 5-[3,5-bis(fluoranyl)phenyl]-1-[(1S)-1-[3-(1H-imidazol-5-yl)phenyl]ethyl]pyrimidine-2,4-dione
    41358
    W3X    		 4 C14 H16 N2 O2 InChI=1S/C14H16N2O2/c15-1
    4(18)12-2-1-8-16(10-12)9-
    7-11-3-5-13(17)6-4-11/h1,
    3-6,8,10,17H,2,7,9H2,(H2,
    15,18);
    ACNLRZRWSZGYOV-UHFFFAOYSA-N    		 NC(=O)C1=CN(CCc2ccc(O)cc2)C=CC1; c1cc(cc
    c1CCN2C=CCC(=C2)C(=O)N)O; NC(=O)C=1CC=CN
    (CCc2ccc(O)cc2)C=1    		 1-[2-(4-hydroxyphenyl)ethyl]-1,4-dihydropyridine-3-carboxamide
    41359
    W3Y
    ZINC000004219004    		 2 C10 H9 Cl N2 O2 InChI=1S/C10H9ClN2O2/c1-6
    -9(14)12-10(15)13(6)8-4-2
    -7(11)3-5-8/h2-6H,1H3,(H,
    12,14,15)/t6-/m0/s1;
    YRTFBBSKIRZNAW-LURJTMIESA-N    		 C[C@H]1C(=O)NC(=O)N1c2ccc(cc2)Cl; N2C(N(
    c1ccc(cc1)Cl)C(C2=O)C)=O; CC1C(=O)NC(=O)
    N1c2ccc(cc2)Cl; C[CH]1N(C(=O)NC1=O)c2ccc
    (Cl)cc2; C[C@@H]1N(C(=O)NC1=O)c2ccc(Cl)c
    c2    		 (5S)-1-(4-chlorophenyl)-5-methylimidazolidine-2,4-dione
    41360
    W3Z
    ZINC000000030997    		 1 C9 H17 N O4 S InChI=1S/C9H17NO4S/c1-3-1
    4-9(11)8-5-4-6-10(7-8)15(
    2,12)13/h8H,3-7H2,1-2H3/t
    8-/m0/s1;
    RERFXHAKRMBYIH-QMMMGPOBSA-N    		 CCOC(=O)[C@H]1CCCN(C1)S(=O)(=O)C; O=S(C)
    (=O)N1CCCC(C1)C(=O)OCC; CCOC(=O)C1CCCN(C
    1)S(=O)(=O)C; CCOC(=O)[CH]1CCCN(C1)[S](C
    )(=O)=O; CCOC(=O)[C@H]1CCCN(C1)[S](C)(=O
    )=O    		 ethyl (3S)-1-(methanesulfonyl)piperidine-3-carboxylate
    41361
    W40    		 4 C18 H14 F2 N2 O2 InChI=1S/C18H14F2N2O2/c1-
    11(12-5-3-2-4-6-12)22-10-
    16(17(23)21-18(22)24)13-7
    -14(19)9-15(20)8-13/h2-11
    H,1H3,(H,21,23,24)/t11-/m
    0/s1;
    PDFBJEYJDVRNBX-NSHDSACASA-N    		 C[C@H](N1C=C(C(=O)NC1=O)c2cc(F)cc(F)c2)c
    3ccccc3; CC(c1ccccc1)N2C=C(C(=O)NC2=O)c3
    cc(cc(c3)F)F; C[CH](N1C=C(C(=O)NC1=O)c2c
    c(F)cc(F)c2)c3ccccc3; C[C@@H](c1ccccc1)N
    2C=C(C(=O)NC2=O)c3cc(cc(c3)F)F    		 5-[3,5-bis(fluoranyl)phenyl]-1-[(1S)-1-phenylethyl]pyrimidine-2,4-dione
    41362
    W41
    ZINC000001435441    		 2 C4 H2 Cl N5 InChI=1S/C4H2ClN5/c5-3-1-
    2-4-6-8-9-10(4)7-3/h1-2H;
    RRBQGBYFXZPPAH-UHFFFAOYSA-N    		 Clc1ccc2nnnn2n1; n2nc1n(nc(Cl)cc1)n2; c1
    cc(nn2c1nnn2)Cl    		 6-chlorotetrazolo[1,5-b]pyridazine
    41363
    W42
    CHEMBL6448
    DB08721
    ZINC000004097170    		 1 C21 H26 Cl2 N2 O6 InChI=1S/C21H26Cl2N2O6/c2
    2-18-10-15(21-24-5-8-30-2
    1)11-19(23)20(18)29-7-3-1
    -2-4-17-12-16(25-31-17)13
    -28-14-27-9-6-26/h10-12,2
    6H,1-9,13-14H2;
    JLSNWEWWUSOSMP-UHFFFAOYSA-N    		 OCCOCOCc1cc(CCCCCOc2c(Cl)cc(cc2Cl)C3=NCC
    O3)on1; c1c(cc(c(c1Cl)OCCCCCc2cc(no2)COC
    OCCO)Cl)C3=NCCO3; Clc3c(OCCCCCc1onc(c1)C
    OCOCCO)c(Cl)cc(C2=NCCO2)c3    		 5-(5-(2,6-DICHLORO-4-(4,5-DIHYDRO-2-OXAZOLYL)PHENOXY)PENTYL)-3-(HYDROXYETHYL OXYMETHYLENEOXYMETHYL) ISOXAZOLE;
    COMPOUND WIN VIII
    41364
    W43
    CHEMBL167874
    DB08722
    ZINC000001530453    		 1 C21 H27 Cl N2 O3 InChI=1S/C21H27ClN2O3/c1-
    15-12-18(27-24-15)8-6-4-3
    -5-7-11-25-20-10-9-17(13-
    19(20)22)21-23-16(2)14-26
    -21/h9-10,12-13,16H,3-8,1
    1,14H2,1-2H3/t16-/m0/s1;
    WOJFAPUTPSWFLJ-INIZCTEOSA-N    		 Cc1cc(on1)CCCCCCCOc2ccc(cc2Cl)C3=NC(CO3)
    C; Cc1cc(on1)CCCCCCCOc2ccc(cc2Cl)C3=N[C@
    H](CO3)C; C[C@H]1COC(=N1)c2ccc(OCCCCCCCc
    3onc(C)c3)c(Cl)c2; Clc3cc(C1=NC(C)CO1)cc
    c3OCCCCCCCc2onc(c2)C; C[CH]1COC(=N1)c2cc
    c(OCCCCCCCc3onc(C)c3)c(Cl)c2    		 5-(7-(6-CHLORO-4-(5-HYDRO-4-METHYL-2-OXAZOLYL)PHENOXY)HEPTYL)-3-METHYL ISOXAZOLE;
    COMPOUND II(R/S)
    41365
    W44    		 1 C15 H18 N2 O InChI=1S/C15H18N2O/c1-17-
    13-5-3-2-4-10(13)11-6-9-7
    -12(15(11)17)14(18)8-16-9
    /h2-5,9,12,14,16,18H,6-8H
    2,1H3/t9-,12+,14+/m1/s1;
    QCWXHFWRNWEAIH-LQJRIPTKSA-N    		 Cn1c2ccccc2c3c1C4CC(C3)NCC4O; Cn1c2ccccc
    2c3c1[C@H]4C[C@@H](C3)NC[C@@H]4O; Cn1c2c
    cccc2c3C[C@@H]4C[C@@H]([C@@H](O)CN4)c13;
    N3C4Cc2c1c(cccc1)n(c2C(C(C3)O)C4)C; Cn1
    c2ccccc2c3C[CH]4C[CH]([CH](O)CN4)c13    		 (2S,5R,6R)-7-methyl-2,3,4,5,6,7-hexahydro-1H-2,6-methanoazocino[5,4-b]indol-5-ol
    41366
    W45
    CHEMBL4065147    		 4 C15 H18 Cl2 N2 O S InChI=1S/C15H18Cl2N2OS/c1
    6-12-8-11-4-7-19(14(11)9-
    13(12)17)6-3-1-2-5-18-15(
    20)10-21/h4,7-9,21H,1-3,5
    -6,10H2,(H,18,20);
    MHKHGVSRGWQPII-UHFFFAOYSA-N    		 c1cn(c2c1cc(c(c2)Cl)Cl)CCCCCNC(=O)CS; SC
    C(=O)NCCCCCn1ccc2cc(Cl)c(Cl)cc12; C(NCCC
    CCn2ccc1cc(c(cc12)Cl)Cl)(CS)=O    		 N-[5-(5,6-dichloro-1H-indol-1-yl)pentyl]-2-sulfanylacetamide
    41367
    W46    		 11 C14 H16 N2 O2 InChI=1S/C14H16N2O2/c15-1
    4(18)13-2-1-7-16(9-13)8-1
    1-3-5-12(10-17)6-4-11/h1,
    3-7,9,17H,2,8,10H2,(H2,15
    ,18);
    ICSSJCKDRDSOOW-UHFFFAOYSA-N    		 c1cc(ccc1CN2C=CCC(=C2)C(=O)N)CO; NC(=O)C
    =1CC=CN(Cc2ccc(CO)cc2)C=1; NC(=O)C1=CN(C
    c2ccc(CO)cc2)C=CC1    		 1-{[4-(hydroxymethyl)phenyl]methyl}-1,4-dihydropyridine-3-carboxamide
    41368
    W47
    CHEMBL5198499    		 2 C21 H18 F5 N3 O InChI=1S/C21H18F5N3O/c1-1
    1-6-17(29-28-11)14-7-12(2
    1(24,25)26)2-5-18(14)30-1
    9-9-20(19,10-27)15-4-3-13
    (22)8-16(15)23/h2-8,19H,9
    -10,27H2,1H3,(H,28,29)/t1
    9-,20+/m0/s1;
    GGPJTWFNIVZVBE-VQTJNVASSA-N    		 Cc1cc([nH]n1)c2cc(ccc2O[C@H]3C[C@@]3(CN)
    c4ccc(cc4F)F)C(F)(F)F; Cc4cc(c1c(ccc(C(F
    )(F)F)c1)OC2CC2(CN)c3ccc(cc3F)F)nn4; Cc1
    cc([nH]n1)c2cc(ccc2O[CH]3C[C]3(CN)c4ccc(
    F)cc4F)C(F)(F)F; Cc1cc([nH]n1)c2cc(ccc2O
    C3CC3(CN)c4ccc(cc4F)F)C(F)(F)F; Cc1cc([n
    H]n1)c2cc(ccc2O[C@H]3C[C@@]3(CN)c4ccc(F)
    cc4F)C(F)(F)F    		 1-{(1S,2S)-1-(2,4-difluorophenyl)-2-[2-(3-methyl-1H-pyrazol-5-yl)-4-(trifluoromethyl)phenoxy]cyclopropyl}methanamine
    41369
    W48    		 1 C24 H32 Cl N3 O8 S InChI=1S/C24H32ClN3O8S/c2
    5-18-8-4-7-16(11-18)14-36
    -24(32)28-19(12-15-5-2-1-
    3-6-15)22(30)27-20(23(31)
    37(33,34)35)13-17-9-10-26
    -21(17)29/h4,7-11,15,17,1
    9-20,23,31H,1-3,5-6,12-14
    H2,(H,26,29)(H,27,30)(H,2
    8,32)(H,33,34,35)/t17-,19
    -,20-,23-/m0/s1;
    DXPXOBKGTKNZHP-UDSSINMLSA-N    		 c1cc(cc(c1)Cl)COC(=O)N[C@@H](CC2CCCCC2)C
    (=O)N[C@@H](C[C@@H]3C=CNC3=O)[C@H](O)S(=
    O)(=O)O; O[C@H]([C@H](C[C@@H]1C=CNC1=O)N
    C(=O)[C@H](CC2CCCCC2)NC(=O)OCc3cccc(Cl)c
    3)[S](O)(=O)=O; O=C1NC=CC1CC(NC(=O)C(CC1
    CCCCC1)NC(=O)OCc1cccc(Cl)c1)C(O)S(=O)(=O
    )O; O[CH]([CH](C[CH]1C=CNC1=O)NC(=O)[CH]
    (CC2CCCCC2)NC(=O)OCc3cccc(Cl)c3)[S](O)(=
    O)=O; c1cc(cc(c1)Cl)COC(=O)NC(CC2CCCCC2)
    C(=O)NC(CC3C=CNC3=O)C(O)S(=O)(=O)O    		 (1S,2S)-2-[(N-{[(3-chlorophenyl)methoxy]carbonyl}-3-cyclohexyl-L-alanyl)amino]-1-hydroxy-3-[(3R)-2-oxo-2,3-dihydro-1H-pyrrol-3-yl]propane-1-sulfonic acid
    41370
    W49    		 2 C21 H15 F N4 O2 InChI=1S/C21H15FN4O2/c1-3
    -18-16-10-14(22)9-15(19(1
    6)25-24-18)17-11-26(21(28
    )23-20(17)27)12(2)13-7-5-
    4-6-8-13/h1,4-12H,2H3,(H,
    24,25)(H,23,27,28)/t12-/m
    0/s1;
    XZWWEKACMFDCHL-LBPRGKRZSA-N    		 C[C@@H](c1ccccc1)N2C=C(C(=O)NC2=O)c3cc(c
    c4c3[nH]nc4C#C)F; CC(c1ccccc1)N2C=C(C(=O
    )NC2=O)c3cc(cc4c3[nH]nc4C#C)F; C[CH](N1C
    =C(C(=O)NC1=O)c2cc(F)cc3c(n[nH]c23)C#C)c
    4ccccc4; C[C@H](N1C=C(C(=O)NC1=O)c2cc(F)
    cc3c(n[nH]c23)C#C)c4ccccc4    		 5-(3-ethynyl-5-fluoranyl-1H-indazol-7-yl)-1-[(1S)-1-phenylethyl]pyrimidine-2,4-dione
    41371
    W4A
    ZINC000009616921    		 5 C18 H20 F3 N3 O2 InChI=1S/C18H20F3N3O2/c1-
    12-3-6-16(26-12)17(25)22-
    14-11-13(18(19,20)21)4-5-
    15(14)24-9-7-23(2)8-10-24
    /h3-6,11H,7-10H2,1-2H3,(H
    ,22,25);
    STWLHUZLPCVTAS-UHFFFAOYSA-N    		 CN1CCN(CC1)c2ccc(cc2NC(=O)c3oc(C)cc3)C(F
    )(F)F; Cc1ccc(o1)C(=O)Nc2cc(ccc2N3CCN(CC
    3)C)C(F)(F)F    		 5-methyl-~{N}-[2-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]furan-2-carboxamide
    41372
    W4B    		 2 C14 H13 F O InChI=1S/C14H13FO/c1-10(1
    6)11-6-8-12(9-7-11)13-4-2
    -3-5-14(13)15/h2-10,16H,1
    H3/t10-/m1/s1;
    TXGWVUKEBDNEBM-SNVBAGLBSA-N    		 C[C@H](c1ccc(cc1)c2ccccc2F)O; C[CH](O)c1
    ccc(cc1)c2ccccc2F; CC(c1ccc(cc1)c2ccccc2
    F)O; C[C@@H](O)c1ccc(cc1)c2ccccc2F    		 (1~{R})-1-[4-(2-fluorophenyl)phenyl]ethanol
    41373
    W4C
    ZINC000012020960    		 2 C11 H13 Cl2 N O2 InChI=1S/C11H13Cl2NO2/c1-
    2-14(5-6-15)11(16)9-4-3-8
    (12)7-10(9)13/h3-4,7,15H,
    2,5-6H2,1H3;
    DREHLOUTGXFLNU-UHFFFAOYSA-N    		 CCN(CCO)C(=O)c1ccc(cc1Cl)Cl; O=C(c1ccc(C
    l)cc1Cl)N(CC)CCO; CCN(CCO)C(=O)c1ccc(Cl)
    cc1Cl    		 2,4-dichloro-N-ethyl-N-(2-hydroxyethyl)benzamide
    41374
    W4D
    CHEMBL4740635    		 1 C18 H14 N4 O InChI=1S/C18H14N4O/c23-18
    -16-8-14(15-9-20-21-10-15
    )6-7-17(16)19-12-22(18)11
    -13-4-2-1-3-5-13/h1-10,12
    H,11H2,(H,20,21);
    PBKHWCKJJPVRRM-UHFFFAOYSA-N    		 O=C1N(Cc2ccccc2)C=Nc3ccc(cc13)c4c[nH]nc4
    ; c1ccc(cc1)CN3C=Nc2ccc(cc2C3=O)c4cnnc4;
    c1ccc(cc1)CN2C=Nc3ccc(cc3C2=O)c4c[nH]nc
    4    		 3-benzyl-6-(1H-pyrazol-4-yl)quinazolin-4(3H)-one
    41375
    W4E    		 1 C30 H29 N O3 InChI=1S/C30H29NO3/c1-31-
    18-17-23-20-29(32-2)30(34
    -25-11-7-4-8-12-25)21-27(
    23)28(31)19-22-13-15-26(1
    6-14-22)33-24-9-5-3-6-10-
    24/h3-16,20-21,28H,17-19H
    2,1-2H3/t28-/m0/s1;
    BTNHPUSFPKFAPU-NDEPHWFRSA-N    		 CN1CCc2cc(c(cc2C1Cc3ccc(cc3)Oc4ccccc4)Oc
    5ccccc5)OC; COc1cc2CCN(C)[C@@H](Cc3ccc(O
    c4ccccc4)cc3)c2cc1Oc5ccccc5; CN1CCc2cc(c
    (cc2[C@@H]1Cc3ccc(cc3)Oc4ccccc4)Oc5ccccc
    5)OC; COc1cc2CCN(C)[CH](Cc3ccc(Oc4ccccc4
    )cc3)c2cc1Oc5ccccc5    		 (1S)-6-methoxy-2-methyl-7-phenoxy-1-[(4-phenoxyphenyl)methyl]-3,4-dihydro-1H-isoquinoline;
    SG-094
    41376
    W4F    		 2 C18 H22 O5 InChI=1S/C18H22O5/c1-20-1
    5-8-7-12(9-14(15)19)5-6-1
    3-10-16(21-2)18(23-4)17(1
    1-13)22-3/h7-11,19H,5-6H2
    ,1-4H3;
    UXDFUVFNIAJEGM-UHFFFAOYSA-N    		 COc1ccc(cc1O)CCc2cc(c(c(c2)OC)OC)OC; COc
    1ccc(CCc2cc(OC)c(OC)c(OC)c2)cc1O    		 2-methoxy-5-[2-(3,4,5-trimethoxyphenyl)ethyl]phenol;
    Erianin
    41377
    W4G
    CHEMBL4788026    		 1 C18 H14 N4 O InChI=1S/C18H14N4O/c23-18
    -16-7-6-14(15-9-20-21-10-
    15)8-17(16)19-12-22(18)11
    -13-4-2-1-3-5-13/h1-10,12
    H,11H2,(H,20,21);
    GAVLIPSZXZKQHK-UHFFFAOYSA-N    		 c1ccc(cc1)CN2C=Nc3cc(ccc3C2=O)c4c[nH]nc4
    ; O=C1N(Cc2ccccc2)C=Nc3cc(ccc13)c4c[nH]n
    c4; C3(c2ccc(c1cnnc1)cc2N=CN3Cc4ccccc4)=
    O    		 3-benzyl-7-(1H-pyrazol-4-yl)quinazolin-4(3H)-one
    41378
    W4H
    ZINC000002518948    		 1 C11 H12 N2 O InChI=1S/C11H12N2O/c1-2-1
    0(8-12)13-11(14)9-6-4-3-5
    -7-9/h3-7,10H,2H2,1H3,(H,
    13,14)/t10-/m0/s1;
    UAMIRZPPHTZDMI-JTQLQIEISA-N    		 CCC(C#N)NC(=O)c1ccccc1; CC[CH](NC(=O)c1c
    cccc1)C#N; CC[C@H](NC(=O)c1ccccc1)C#N; O
    =C(NC(C#N)CC)c1ccccc1; CC[C@@H](C#N)NC(=
    O)c1ccccc1    		 N-[(1S)-1-cyanopropyl]benzamide
    41379
    W4I    		 9 C53 H82 O15 InChI=1S/C53H82O15/c1-3-5
    -7-9-11-13-15-17-19-20-22
    -23-25-27-29-31-33-35-44(
    55)63-38-41(66-45(56)36-3
    4-32-30-28-26-24-21-18-16
    -14-12-10-8-6-4-2)39-64-5
    2-51(62)49(60)47(58)43(68
    -52)40-65-53-50(61)48(59)
    46(57)42(37-54)67-53/h5-8
    ,11-14,17-19,21-23,26-29,
    41-43,46-54,57-62H,3-4,9-
    10,15-16,20,24-25,30-40H2
    ,1-2H3/b7-5-,8-6-,13-11-,
    14-12-,19-17-,21-18-,23-2
    2-,28-26-,29-27-/t41-,42-
    ,43-,46+,47+,48+,49+,50-,
    51-,52-,53+/m1/s1;
    NCMDMZMGJSDWGY-ZKVZYNAYSA-N    		 CC/C=C\C/C=C\C/C=C\C/C=C\CCCCC(=O)O[C@@H
    ](CO[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO
    [C@@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)
    O)O)O)O)O)COC(=O)CCC/C=C\C/C=C\C/C=C\C/C
    =C\C/C=C\CC; CCC=CCC=CCC=CCC=CCCCCC(=O)O
    C(COC1C(C(C(C(O1)COC2C(C(C(C(O2)CO)O)O)O
    )O)O)O)COC(=O)CCCC=CCC=CCC=CCC=CCC=CCC;
    CCC=CCC=CCC=CCC=CCCCCC(=O)O[CH](CO[CH]1O
    [CH](CO[CH]2O[CH](CO)[CH](O)[CH](O)[CH]2
    O)[CH](O)[CH](O)[CH]1O)COC(=O)CCCC=CCC=C
    CC=CCC=CCC=CCC; CC\C=C/C\C=C/C\C=C/C\C=C
    /CCCCC(=O)O[C@@H](CO[C@@H]1O[C@H](CO[C@H
    ]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H
    ](O)[C@H](O)[C@H]1O)COC(=O)CCC\C=C/C/C=C
    \C\C=C/C/C=C\C\C=C/CC    		 [(2~{S})-3-[(2~{R},3~{R},4~{S},5~{R},6~{R})-6-[[(2~{S},3~{R},4~{S},5~{R},6~{R})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxymethyl]-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-2-[(6~{Z},9~{Z},12~{Z},15~{Z})-octadeca-6,9,12,15-tetraenoyl]oxy-propyl] (5~{Z},8~{Z},11~{Z},14~{Z},17~{Z})-icosa-5,8,11,14,17-pentaenoate
    41380
    W4J    		 2 C16 H24 F N O2 InChI=1S/C16H24FNO2/c17-1
    4-7-6-13(15(19)8-9-18)10-
    16(14)20-11-12-4-2-1-3-5-
    12/h6-7,10,12,15,19H,1-5,
    8-9,11,18H2/t15-/m1/s1;
    CYDVSJHNBXQOGZ-OAHLLOKOSA-N    		 c1cc(c(cc1[C@@H](CCN)O)OCC2CCCCC2)F; c1c
    c(c(cc1C(CCN)O)OCC2CCCCC2)F; C(C(c1ccc(c
    (c1)OCC2CCCCC2)F)O)CN; NCC[CH](O)c1ccc(F
    )c(OCC2CCCCC2)c1; NCC[C@@H](O)c1ccc(F)c(
    OCC2CCCCC2)c1    		 (1R)-3-amino-1-[3-(cyclohexylmethoxy)-4-fluorophenyl]propan-1-ol
    41381
    W4K    		 4 C20 H26 F N O3 InChI=1S/C20H26FNO3/c1-3-
    20(25-14(2)13-24)17-9-8-1
    5(12-19(17)22-10-11-23)16
    -6-4-5-7-18(16)21/h4-9,12
    ,14,20,22-24H,3,10-11,13H
    2,1-2H3/t14-,20+/m1/s1;
    FZXGUZYCKURVPY-VLIAUNLRSA-N    		 CC[CH](O[CH](C)CO)c1ccc(cc1NCCO)c2ccccc2
    F; CC[C@@H](c1ccc(cc1NCCO)c2ccccc2F)O[C@
    H](C)CO; CC[C@H](O[C@H](C)CO)c1ccc(cc1NC
    CO)c2ccccc2F; CCC(c1ccc(cc1NCCO)c2ccccc2
    F)OC(C)CO    		 (2~{R})-2-[(1~{S})-1-[4-(2-fluorophenyl)-2-(2-hydroxyethylamino)phenyl]propoxy]propan-1-ol
    41382
    W4L
    ZINC000042369005    		 1 C12 H18 Cl N3 O InChI=1S/C12H18ClN3O/c1-3
    -14-12(17)9-16(4-2)8-10-5
    -6-11(13)15-7-10/h5-7H,3-
    4,8-9H2,1-2H3,(H,14,17);
    CNDPRGRRGUUQLK-UHFFFAOYSA-N    		 CCNC(=O)CN(CC)Cc1ccc(nc1)Cl; CCNC(=O)CN(
    CC)Cc1ccc(Cl)nc1; Clc1ccc(CN(CC)CC(=O)NC
    C)cn1    		 N~2~-[(6-chloropyridin-3-yl)methyl]-N,N~2~-diethylglycinamide
    41383
    W4M    		 2 C23 H27 N5 O3 S InChI=1S/C23H27N5O3S/c1-3
    2-23(28(30)17-29)16-27-22
    -9-8-19(14-21(22)24-25-27
    )5-2-18-3-6-20(7-4-18)15-
    26-10-12-31-13-11-26/h3-4
    ,6-9,14,23,29-30H,10-13,1
    5-17H2,1H3/t23-/m0/s1;
    AMIXUMKMQGGIQQ-QHCPKHFHSA-N    		 CS[CH](Cn1nnc2cc(ccc12)C#Cc3ccc(CN4CCOCC
    4)cc3)N(O)CO; CSC(Cn1c2ccc(cc2nn1)C#Cc3c
    cc(cc3)CN4CCOCC4)N(CO)O; CS[C@@H](Cn1nnc
    2cc(ccc12)C#Cc3ccc(CN4CCOCC4)cc3)N(O)CO;
    c2(cc1c(n(CC(SC)N(O)CO)nn1)cc2)C#Cc4ccc
    (CN3CCOCC3)cc4; CS[C@@H](Cn1c2ccc(cc2nn1
    )C#Cc3ccc(cc3)CN4CCOCC4)N(CO)O    		 (hydroxy{(1S)-1-(methylsulfanyl)-2-[5-({4-[(morpholin-4-yl)methyl]phenyl}ethynyl)-1H-benzotriazol-1-yl]ethyl}amino)methanol
    41384
    W4N
    CHEMBL3233016
    ZINC000098209546    		 1 C15 H18 O6 InChI=1S/C15H18O6/c16-11(
    6-9-4-2-1-3-5-9)10-7-15(2
    1,14(19)20)8-12(17)13(10)
    18/h1-5,7,11-13,16-18,21H
    ,6,8H2,(H,19,20)/t11-,12+
    ,13+,15-/m0/s1;
    TUXIFONUTATTJM-JLNYLFASSA-N    		 O=C(O)C2(O)C=C(C(O)Cc1ccccc1)C(O)C(O)C2;
    O[C@@H]1C[C@@](O)(C=C([C@@H](O)Cc2ccccc
    2)[C@H]1O)C(O)=O; c1ccc(cc1)C[C@@H](C2=C
    [C@](C[C@H]([C@@H]2O)O)(C(=O)O)O)O; O[CH
    ]1C[C](O)(C=C([CH](O)Cc2ccccc2)[CH]1O)C(
    O)=O; c1ccc(cc1)CC(C2=CC(CC(C2O)O)(C(=O)
    O)O)O    		 (1R,4R,5R)-1,4,5-trihydroxy-3-[(1S)-1-hydroxy-2-phenyl]ethylcyclohex-2-ene-1-carboxylic acid
    41385
    W4O    		 4 C51 H80 O15 InChI=1S/C51H80O15/c1-3-5
    -7-9-11-13-15-17-19-21-23
    -25-27-29-31-33-42(53)61-
    36-39(64-43(54)34-32-30-2
    8-26-24-22-20-18-16-14-12
    -10-8-6-4-2)37-62-50-49(6
    0)47(58)45(56)41(66-50)38
    -63-51-48(59)46(57)44(55)
    40(35-52)65-51/h5-8,11-14
    ,17-20,23-26,39-41,44-52,
    55-60H,3-4,9-10,15-16,21-
    22,27-38H2,1-2H3/b7-5-,8-
    6-,13-11-,14-12-,19-17-,2
    0-18-,25-23-,26-24-/t39-,
    40-,41-,44+,45+,46+,47+,4
    8-,49-,50-,51+/m1/s1;
    VXOQBABFAYTJKD-LAAVQGTGSA-N    		 CCC=CCC=CCC=CCC=CCCCCC(=O)OC[CH](CO[CH]1
    O[CH](CO[CH]2O[CH](CO)[CH](O)[CH](O)[CH]
    2O)[CH](O)[CH](O)[CH]1O)OC(=O)CCCCC=CCC=
    CCC=CCC=CCC; CC/C=C\C/C=C\C/C=C\C/C=C\CC
    CCC(=O)OC[C@H](CO[C@H]1[C@@H]([C@H]([C@H
    ]([C@H](O1)CO[C@@H]2[C@@H]([C@H]([C@H]([
    C@H](O2)CO)O)O)O)O)O)O)OC(=O)CCCC/C=C\C/
    C=C\C/C=C\C/C=C\CC; CC/C=C\C\C=C/C\C=C/C
    \C=C/CCCCC(=O)OC[C@H](CO[C@@H]1O[C@H](CO
    [C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)
    [C@H](O)[C@H](O)[C@H]1O)OC(=O)CCCC\C=C/C
    /C=C\C\C=C/C/C=C\CC; CCC=CCC=CCC=CCC=CCC
    CCC(=O)OCC(COC1C(C(C(C(O1)COC2C(C(C(C(O2
    )CO)O)O)O)O)O)O)OC(=O)CCCCC=CCC=CCC=CCC=
    CCC    		 [(2~{S})-3-[(2~{R},3~{R},4~{S},5~{R},6~{R})-6-[[(2~{S},3~{R},4~{S},5~{R},6~{R})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxymethyl]-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-2-[(6~{Z},9~{Z},12~{Z},15~{Z})-octadeca-6,9,12,15-tetraenoyl]oxy-propyl] (6~{Z},9~{Z},12~{Z},15~{Z})-octadeca-6,9,12,15-tetraenoate
    41386
    W4P    		 2 C23 H22 N6 O3 S InChI=1S/C23H22N6O3S/c1-3
    3-23(29(32)16-31)14-28-21
    -9-8-18(12-20(21)25-26-28
    )5-2-17-3-6-19(7-4-17)13-
    27-11-10-24-22(27)15-30/h
    3-4,6-12,16,23,30,32H,13-
    15H2,1H3/t23-/m0/s1;
    PDKPBTURFVUWEE-QHCPKHFHSA-N    		 CS[C@@H](Cn1nnc2cc(ccc12)C#Cc3ccc(Cn4ccn
    c4CO)cc3)N(O)C=O; CSC(Cn1c2ccc(cc2nn1)C#
    Cc3ccc(cc3)Cn4ccnc4CO)N(C=O)O; CS[CH](Cn
    1nnc2cc(ccc12)C#Cc3ccc(Cn4ccnc4CO)cc3)N(
    O)C=O; CS[C@@H](Cn1c2ccc(cc2nn1)C#Cc3ccc
    (cc3)Cn4ccnc4CO)N(C=O)O; c2(cc1c(n(CC(SC
    )N(O)C=O)nn1)cc2)C#Cc4ccc(Cn3ccnc3CO)cc4    		 N-hydroxy-N-[(1S)-2-{5-[(4-{[2-(hydroxymethyl)-1H-imidazol-1-yl]methyl}phenyl)ethynyl]-1H-benzotriazol-1-yl}-1-(methylsulfanyl)ethyl]formamide
    41387
    W4R
    ZINC000035162936    		 1 C12 H13 Cl2 N O3 InChI=1S/C12H13Cl2NO3/c1-
    15(7-12(17)18-2)11(16)6-8
    -9(13)4-3-5-10(8)14/h3-5H
    ,6-7H2,1-2H3;
    LGBOFWZQOIRSJS-UHFFFAOYSA-N    		 CN(CC(=O)OC)C(=O)Cc1c(cccc1Cl)Cl; Clc1cc
    cc(Cl)c1CC(=O)N(C)CC(=O)OC; COC(=O)CN(C)
    C(=O)Cc1c(Cl)cccc1Cl    		 methyl N-[(2,6-dichlorophenyl)acetyl]-N-methylglycinate
    41388
    W4S
    ZINC000001674697    		 1 C7 H8 N4 InChI=1S/C7H8N4/c1-11-3-2
    -5-6(8)9-4-10-7(5)11/h2-4
    H,1H3,(H2,8,9,10);
    KSOREMDAQHJJKY-UHFFFAOYSA-N    		 Cn2ccc1c(ncnc12)N; Cn1ccc2c(N)ncnc12; Cn
    1ccc2c1ncnc2N    		 7-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine
    41389
    W4T
    ZINC000000170060    		 0 C9 H10 Br N O2 InChI=1S/C9H10BrNO2/c10-7
    -3-1-2-6(4-7)8(11)5-9(12)
    13/h1-4,8H,5,11H2,(H,12,1
    3)/t8-/m0/s1;
    RLYAXKJHJUXZOT-QMMMGPOBSA-N    		 N[CH](CC(O)=O)c1cccc(Br)c1; c1cc(cc(c1)B
    r)C(CC(=O)O)N; c1cc(cc(c1)Br)[C@H](CC(=O
    )O)N; N[C@@H](CC(O)=O)c1cccc(Br)c1    		 3-bromo-S-beta-phenylalanine;
    (3S)-3-azanyl-3-(3-bromophenyl)propanoic acid
    41390
    W4U    		 2 C12 H13 Cl O2 InChI=1S/C12H13ClO2/c13-1
    0-5-3-9(4-6-10)12(11(14)1
    5)7-1-2-8-12/h3-6H,1-2,7-
    8H2,(H,14,15);
    QJNFJEMGWIQMJT-UHFFFAOYSA-N    		 c1cc(ccc1C2(CCCC2)C(=O)O)Cl; OC(=O)C1(CC
    CC1)c2ccc(Cl)cc2    		 1-(4-chlorophenyl)cyclopentane-1-carboxylic acid
    41391
    W4V
    ZINC000007636250    		 1 C8 H9 N5 InChI=1S/C8H9N5/c9-7-5-2-
    1-3-6(5)12-8-10-4-11-13(7
    )8/h4H,1-3,9H2;
    IMQBKTYGTJTOGV-UHFFFAOYSA-N    		 Nc1n2ncnc2nc3CCCc13; n3n2c(c1CCCc1nc2nc3
    )N; c1nc2nc3c(c(n2n1)N)CCC3    		 6,7-dihydro-5H-cyclopenta[d][1,2,4]triazolo[1,5-a]pyrimidin-8-amine
    41392
    W4W
    ZINC000058393654    		 1 C11 H18 N2 O S InChI=1S/C11H18N2OS/c1-2-
    10-5-3-4-7-13(10)11(14)9-
    15-8-6-12/h10H,2-5,7-9H2,
    1H3/t10-/m0/s1;
    OAMONVOBQLFHBS-JTQLQIEISA-N    		 CC[CH]1CCCCN1C(=O)CSCC#N; CC[C@H]1CCCCN1
    C(=O)CSCC#N; O=C(CSCC#N)N1CCCCC1CC; CCC1
    CCCCN1C(=O)CSCC#N    		 ({2-[(2S)-2-ethylpiperidin-1-yl]-2-oxoethyl}sulfanyl)acetonitrile
    41393
    W4X    		 9 C22 H15 N O5 InChI=1S/C22H15NO5/c24-19
    -9-7-15(11-20(19)25)23-12
    -17(21(26)22(27)28)16-10-
    14(6-8-18(16)23)13-4-2-1-
    3-5-13/h1-12,24-25H,(H,27
    ,28);
    WKTMYKMXGIXMJJ-UHFFFAOYSA-N    		 c1ccc(cc1)c2ccc3c(c2)c(cn3c4ccc(c(c4)O)O
    )C(=O)C(=O)O; OC(=O)C(=O)c1cn(c2ccc(O)c(
    O)c2)c3ccc(cc13)c4ccccc4    		 2-[1-[3,4-bis(oxidanyl)phenyl]-5-phenyl-indol-3-yl]-2-oxidanylidene-ethanoic acid
    41394
    W4Y
    CHEMBL4297594
    DB12440    		 1 C11 H15 N3 O2 S InChI=1S/C11H15N3O2S/c1-7
    (2)16-6-5-14-8-3-4-12-9(8
    )10(15)13-11(14)17/h3-4,7
    ,12H,5-6H2,1-2H3,(H,13,15
    ,17);
    FVJCUZCRPIMVLB-UHFFFAOYSA-N    		 C1(=O)NC(N(CCOC(C)C)c2ccnc12)=S; CC(C)OC
    CN1c2cc[nH]c2C(=O)NC1=S; CC(C)OCCN1C(=S)
    NC(=O)c2[nH]ccc12    		 1-{2-[(propan-2-yl)oxy]ethyl}-2-sulfanylidene-1,2,3,5-tetrahydro-4H-pyrrolo[3,2-d]pyrimidin-4-one
    41395
    W4Z
    ZINC000083260603    		 1 C8 H15 N O6 InChI=1S/C8H15NO6/c1-3(10
    )9-2-4-5(11)6(12)7(13)8(1
    4)15-4/h4-8,11-14H,2H2,1H
    3,(H,9,10)/t4-,5-,6+,7-,8
    +/m1/s1;
    ZZYSBICZTKUVNL-CBQIKETKSA-N    		 CC(=O)NC[C@@H]1[C@H]([C@@H]([C@H]([C@H](
    O1)O)O)O)O; CC(=O)NC[C@H]1O[C@H](O)[C@H]
    (O)[C@@H](O)[C@@H]1O; CC(=O)NC[CH]1O[CH]
    (O)[CH](O)[CH](O)[CH]1O; CC(=O)NCC1C(C(C
    (C(O1)O)O)O)O    		 N-[[(2R,3S,4S,5R,6S)-3,4,5,6-tetrakis(oxidanyl)oxan-2-yl]methyl]ethanamide
    41396
    W50
    ZINC000004819486    		 1 C13 H18 Br N O2 InChI=1S/C13H18BrNO2/c14-
    12-5-1-2-6-13(12)17-10-11
    (16)9-15-7-3-4-8-15/h1-2,
    5-6,11,16H,3-4,7-10H2/t11
    -/m0/s1;
    ZPUOKDVHZIOSSX-NSHDSACASA-N    		 c1ccc(c(c1)OCC(CN2CCCC2)O)Br; O[CH](COc1
    ccccc1Br)CN2CCCC2; O[C@H](COc1ccccc1Br)C
    N2CCCC2; OC(COc1ccccc1Br)CN1CCCC1; c1ccc
    (c(c1)OC[C@H](CN2CCCC2)O)Br    		 (2S)-1-(2-bromophenoxy)-3-(pyrrolidin-1-yl)propan-2-ol
    41397
    W51    		 1 C11 H15 Cl N4 InChI=1S/C11H15ClN4/c12-9
    -10(13)14-6-15-11(9)16-5-
    7-1-3-8(16)4-2-7/h6-8H,1-
    5H2,(H2,13,14,15)/t7-,8+;
    KOPSTLNXEGIBTP-OCAPTIKFSA-N    		 Nc1ncnc(N2CC3CCC2CC3)c1Cl; C3C2CN(c1c(c(
    N)ncn1)Cl)C(CC2)C3; c1nc(c(c(n1)N2CC3CCC
    2CC3)Cl)N    		 6-[(1s,4s)-2-azabicyclo[2.2.2]octan-2-yl]-5-chloropyrimidin-4-amine
    41398
    W52    		 4 C22 H15 N O4 InChI=1S/C22H15NO4/c24-17
    -9-7-16(8-10-17)23-13-19(
    21(25)22(26)27)18-12-15(6
    -11-20(18)23)14-4-2-1-3-5
    -14/h1-13,24H,(H,26,27);
    JLROENQELDGFNR-UHFFFAOYSA-N    		 c1ccc(cc1)c2ccc3c(c2)c(cn3c4ccc(cc4)O)C(
    =O)C(=O)O; Oc1ccc(cc1)n2cc(C(=O)C(O)=O)c
    3cc(ccc23)c4ccccc4    		 2-[1-(4-hydroxyphenyl)-5-phenyl-indol-3-yl]-2-oxidanylidene-ethanoic acid
    41399
    W53    		 0 C23 H26 N8 O InChI=1S/C23H26N8O/c24-10
    -1-11-27-23(32)16(12-17-6
    -2-14-4-8-19(25)30-21(14)
    28-17)13-18-7-3-15-5-9-20
    (26)31-22(15)29-18/h2-9,1
    6H,1,10-13,24H2,(H,27,32)
    (H2,25,28,30)(H2,26,29,31
    );
    CXQMELVFJVOVGR-UHFFFAOYSA-N    		 c1cc(nc2c1ccc(n2)N)CC(Cc3ccc4ccc(nc4n3)N
    )C(=O)NCCCN; NCCCNC(=O)C(Cc1ccc2ccc(N)nc
    2n1)Cc3ccc4ccc(N)nc4n3    		 3-(7-azanyl-1,8-naphthyridin-2-yl)-2-[(7-azanyl-1,8-naphthyridin-2-yl)methyl]-~{N}-(3-azanylpropyl)propanamide
    41400
    W54
    CHEMBL6594
    DB08723    		 2 C18 H20 Cl2 N2 O3 InChI=1S/C18H20Cl2N2O3/c1
    -12-9-14(25-22-12)5-3-2-4
    -7-23-17-15(19)10-13(11-1
    6(17)20)18-21-6-8-24-18/h
    9-11H,2-8H2,1H3;
    JJDHAOLOHQTGMG-UHFFFAOYSA-N    		 Clc3c(OCCCCCc1onc(c1)C)c(Cl)cc(C2=NCCO2)
    c3; Cc1cc(on1)CCCCCOc2c(cc(cc2Cl)C3=NCCO
    3)Cl; Cc1cc(CCCCCOc2c(Cl)cc(cc2Cl)C3=NCC
    O3)on1    		 5-(5-(2,6-DICHLORO-4-(4,5-DIHYDRO-2-OXAZOLY)PHENOXY)PENTYL)-3-METHYL ISOXAZOLE;
    WIN54954
    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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