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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
    40401
    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
    40402
    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
    40403
    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
    40404
    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
    40405
    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
    40406
    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
    40407
    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
    40408
    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
    40409
    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
    40410
    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
    40411
    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
    40412
    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
    40413
    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
    40414
    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
    40415
    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
    40416
    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
    40417
    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
    40418
    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
    40419
    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
    40420
    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
    40421
    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
    40422
    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
    40423
    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
    40424
    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
    40425
    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
    40426
    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
    40427
    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
    40428
    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
    40429
    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
    40430
    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
    40431
    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
    40432
    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
    40433
    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
    40434
    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
    40435
    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
    40436
    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
    40437
    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
    40438
    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
    40439
    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
    40440
    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
    40441
    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
    40442
    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
    40443
    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
    40444
    W34    		 1 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
    40445
    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
    40446
    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
    40447
    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
    40448
    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
    40449
    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
    40450
    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
    40451
    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
    40452
    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
    40453
    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
    40454
    W3F    		 1 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
    40455
    W3G
    CHEMBL3228881
    ZINC000008672864    		 15 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
    40456
    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
    40457
    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
    40458
    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
    40459
    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
    40460
    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
    40461
    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
    40462
    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
    40463
    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
    40464
    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
    40465
    W3S
    ZINC000008616242    		 8 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
    40466
    W3T    		 1 C39 H38 F3 N7 O6 InChI=1S/C39H38F3N7O6/c1-
    2-27-30(41)7-4-21-10-26(5
    1)12-28(33(21)27)35-34(42
    )36-29(14-44-35)37(46-38(
    45-36)55-20-39-8-3-9-48(3
    9)15-22(40)13-39)47-16-24
    -5-6-25(17-47)49(24)31(52
    )19-54-32(53)11-23(43)18-
    50/h1,4,7,10,12,14,18,22-
    25,51H,3,5-6,8-9,11,13,15
    -17,19-20,43H2/t22-,23+,2
    4-,25+,39+/m1/s1;
    WZUZGNWETISCCZ-FDCRDKROSA-N    		 C#Cc1c(ccc2c1c(cc(c2)O)c3c(c4c(cn3)c(nc(
    n4)OCC56CCCN5CC(C6)F)N7CC8CCC(C7)N8C(=O)
    COC(=O)CC(C=O)N)F)F; C#Cc1c(ccc2c1c(cc(c
    2)O)c3c(c4c(cn3)c(nc(n4)OC[C@@]56CCCN5C[
    C@@H](C6)F)N7C[C@H]8CC[C@@H](C7)N8C(=O)C
    OC(=O)C[C@@H](C=O)N)F)F; N[C@@H](CC(=O)O
    CC(=O)N1[C@H]2CC[C@@H]1CN(C2)c3nc(OC[C@@
    ]45CCCN4C[C@H](F)C5)nc6c(F)c(ncc36)c7cc(
    O)cc8ccc(F)c(C#C)c78)C=O; N[CH](CC(=O)OC
    C(=O)N1[CH]2CC[CH]1CN(C2)c3nc(OC[C]45CCC
    N4C[CH](F)C5)nc6c(F)c(ncc36)c7cc(O)cc8cc
    c(F)c(C#C)c78)C=O    		 [2-[(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]-2-oxidanylidene-ethyl] (3~{S})-3-azanyl-4-oxidanylidene-butanoate
    40467
    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
    40468
    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
    40469
    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
    40470
    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
    40471
    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
    40472
    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
    40473
    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
    40474
    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
    40475
    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
    40476
    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)
    40477
    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
    40478
    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
    40479
    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
    40480
    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
    40481
    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
    40482
    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
    40483
    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
    40484
    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
    40485
    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
    40486
    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
    40487
    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
    40488
    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
    40489
    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
    40490
    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
    40491
    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
    40492
    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
    40493
    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
    40494
    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
    40495
    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
    40496
    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
    40497
    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
    40498
    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
    40499
    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
    40500
    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
    40501
    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
    40502
    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
    40503
    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
    40504
    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
    40505
    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
    40506
    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
    40507
    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
    40508
    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
    40509
    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
    40510
    W55
    ZINC000000158998    		 1 C10 H8 O3 InChI=1S/C10H8O3/c11-10(1
    2)8-5-7-3-1-2-4-9(7)13-6-
    8/h1-5H,6H2,(H,11,12);
    DEBZQUFVQZPPLC-UHFFFAOYSA-N    		 OC(=O)C1=Cc2ccccc2OC1; c1ccc2c(c1)C=C(CO
    2)C(=O)O; O=C(O)C1=Cc2ccccc2OC1    		 2H-1-benzopyran-3-carboxylic acid
    40511
    W56
    CHEMBL165024
    DB08724
    ZINC000001530456    		 1 C19 H24 N2 O3 InChI=1S/C19H24N2O3/c1-14
    -12-18(24-21-14)6-4-3-5-1
    1-22-17-9-7-16(8-10-17)19
    -20-15(2)13-23-19/h7-10,1
    2,15H,3-6,11,13H2,1-2H3/t
    15-/m0/s1;
    UXIYKMARWUSIKU-HNNXBMFYSA-N    		 N1=C(OCC1C)c3ccc(OCCCCCc2onc(c2)C)cc3; C
    c1cc(on1)CCCCCOc2ccc(cc2)C3=N[C@H](CO3)C
    ; Cc1cc(on1)CCCCCOc2ccc(cc2)C3=NC(CO3)C;
    C[CH]1COC(=N1)c2ccc(OCCCCCc3onc(C)c3)cc
    2; C[C@H]1COC(=N1)c2ccc(OCCCCCc3onc(C)c3
    )cc2    		 5-(5-(4-(5-HYDRO-4-METHYL-2-OXAZOLYL)PHENOXY)PENTYL)-3-METHYL ISOXAZOLE;
    COMPOUND V(S)
    40512
    W57    		 1 C10 H10 N6 O2 InChI=1S/C10H10N6O2/c1-17
    -7-2-6(18-15-7)3-16-5-14-
    9(11)8-10(16)13-4-12-8/h2
    ,4-5H,3,11H2,1H3;
    QLMLRFCQHHBNLC-UHFFFAOYSA-N    		 COc1cc(on1)Cn2cnc(c-3ncnc23)N; COc1cc(Cn
    2cnc(N)c3ncnc23)on1; c3(CN2C=NC(=C1N=CN=
    C12)N)onc(c3)OC    		 3-[(3-methoxy-1,2-oxazol-5-yl)methyl]-3H-purin-6-amine
    40513
    W58    		 1 C13 H15 N InChI=1S/C13H15N/c1-2-13(
    9-14-7-1)12-6-4-10-3-5-11
    (10)8-12/h2,4,6,8,14H,1,3
    ,5,7,9H2;
    MOJPEWKNYNURQQ-UHFFFAOYSA-N    		 C1CC=C(CN1)c2ccc3CCc3c2; c1cc2c(cc1C3=CC
    CNC3)CC2    		 5-(3-bicyclo[4.2.0]octa-1,3,5-trienyl)-1,2,3,6-tetrahydropyridine
    40514
    W59
    CHEMBL24787
    DB08725    		 1 C22 H30 N2 O3 InChI=1S/C22H30N2O3/c1-3-
    19-16-26-22(23-19)18-10-1
    2-20(13-11-18)25-14-8-6-4
    -5-7-9-21-15-17(2)24-27-2
    1/h10-13,15,19H,3-9,14,16
    H2,1-2H3/t19-/m0/s1;
    PZDSRPCFNWOUFP-IBGZPJMESA-N    		 CC[C@H]1COC(=N1)c2ccc(cc2)OCCCCCCCc3cc(n
    o3)C; CCC1COC(=N1)c2ccc(cc2)OCCCCCCCc3cc
    (no3)C; CC[CH]1COC(=N1)c2ccc(OCCCCCCCc3o
    nc(C)c3)cc2; CC[C@H]1COC(=N1)c2ccc(OCCCC
    CCCc3onc(C)c3)cc2; N1=C(OCC1CC)c3ccc(OCC
    CCCCCc2onc(c2)C)cc3    		 5-(7-(5-HYDRO-4-ETHYL-2-OXAZOLYL)PHENOXY)HEPTYL)-3-METHYL ISOXAZOLE;
    COMPOUND III(S)
    40515
    W5A    		 1 C10 H10 N6 S InChI=1S/C10H10N6S/c1-6-1
    5-7(3-17-6)2-16-5-14-9(11
    )8-10(16)13-4-12-8/h3-5H,
    2,11H2,1H3;
    RQKKPLMKELKMJU-UHFFFAOYSA-N    		 Cc1nc(cs1)Cn2cnc(c-3ncnc23)N; Cc1scc(Cn2
    cnc(N)c3ncnc23)n1; c1(csc(n1)C)CN2C=3C(=
    C(N)N=C2)N=CN=3    		 3-[(2-methyl-1,3-thiazol-4-yl)methyl]-3H-purin-6-amine
    40516
    W5C
    ZINC000000273623    		 1 C11 H11 N3 O S InChI=1S/C11H11N3OS/c1-14
    -8-12-13-11(14)16-7-10(15
    )9-5-3-2-4-6-9/h2-6,8H,7H
    2,1H3;
    MQPQQMUJJODTTJ-UHFFFAOYSA-N    		 Cn1cnnc1SCC(=O)c2ccccc2; Cn1cnnc1SCC(=O)
    c1ccccc1    		 2-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]-1-phenylethan-1-one
    40517
    W5D    		 1 C13 H18 N4 O InChI=1S/C13H18N4O/c1-2-6
    -17(7-9-18-8-3-1)13-11-4-
    5-14-12(11)15-10-16-13/h4
    -5,10H,1-3,6-9H2,(H,14,15
    ,16);
    UZDOXWRWKJXTPZ-UHFFFAOYSA-N    		 c1c[nH]c2c1c(ncn2)N3CCCCCOCC3; c2(c1ccnc
    1ncn2)N3CCOCCCCC3; C1CCOCCN(CC1)c2ncnc3[
    nH]ccc23    		 4-(1,4-oxazonan-4-yl)-7H-pyrrolo[2,3-d]pyrimidine
    40518
    W5E    		 2 C22 H15 N O6 InChI=1S/C22H15NO6/c24-15
    -3-1-2-12(8-15)13-4-6-18-
    16(9-13)17(21(27)22(28)29
    )11-23(18)14-5-7-19(25)20
    (26)10-14/h1-11,24-26H,(H
    ,28,29);
    YLJSVPRLLLDXAV-UHFFFAOYSA-N    		 c1cc(cc(c1)O)c2ccc3c(c2)c(cn3c4ccc(c(c4)
    O)O)C(=O)C(=O)O; Oc1cccc(c1)c2ccc3n(cc(C
    (=O)C(O)=O)c3c2)c4ccc(O)c(O)c4    		 2-[1-[3,4-bis(oxidanyl)phenyl]-5-(3-hydroxyphenyl)indol-3-yl]-2-oxidanylidene-ethanoic acid
    40519
    W5F    		 1 C24 H24 F N O3 InChI=1S/C24H24FNO3/c1-26
    (17-24(27)28)16-15-23(20-
    7-11-21(25)12-8-20)29-22-
    13-9-19(10-14-22)18-5-3-2
    -4-6-18/h2-14,23H,15-17H2
    ,1H3,(H,27,28)/t23-/m1/s1;
    FDORQEIHOKEJNX-HSZRJFAPSA-N    		 CN(CC[C@@H](Oc1ccc(cc1)c2ccccc2)c3ccc(F)
    cc3)CC(O)=O; CN(CC[C@H](c1ccc(cc1)F)Oc2c
    cc(cc2)c3ccccc3)CC(=O)O; CN(CC[CH](Oc1cc
    c(cc1)c2ccccc2)c3ccc(F)cc3)CC(O)=O; CN(C
    CC(c1ccc(cc1)F)Oc2ccc(cc2)c3ccccc3)CC(=O
    )O    		 ALX5407;
    2-[[(3~{R})-3-(4-fluorophenyl)-3-(4-phenylphenoxy)propyl]-methyl-amino]ethanoic acid;
    ALX-5407;
    (R)-NFPS
    40520
    W5G    		 1 C13 H16 N4 InChI=1S/C13H16N4/c1-3-13
    (4-5-13)8-17(7-1)12-10-2-
    6-14-11(10)15-9-16-12/h2,
    6,9H,1,3-5,7-8H2,(H,14,15
    ,16);
    GGTHBUVHAUVHID-UHFFFAOYSA-N    		 n2c1nccc1c(nc2)N4CCCC3(CC3)C4; C1CN(CC2(
    C1)CC2)c3ncnc4[nH]ccc34; c1c[nH]c2c1c(nc
    n2)N3CCCC4(C3)CC4    		 4-(5-azaspiro[2.5]octan-5-yl)-7H-pyrrolo[2,3-d]pyrimidine
    40521
    W5H
    ZINC000005783630    		 1 C7 H9 N O2 InChI=1S/C7H9NO2/c1-8-4-2
    -3-6(8)5-7(9)10/h2-4H,5H2
    ,1H3,(H,9,10);
    SYYOUHJJSOLSJD-UHFFFAOYSA-N    		 Cn1cccc1CC(=O)O; Cn1cccc1CC(O)=O; OC(=O)
    Cc1cccn1C    		 (1-methyl-1H-pyrrol-2-yl)acetic acid
    40522
    W5I
    ZINC000019861874    		 1 C10 H13 N O4 InChI=1S/C10H13NO4/c1-15-
    10(14)7(11)4-6-2-3-8(12)9
    (13)5-6/h2-3,5,7,12-13H,4
    ,11H2,1H3/t7-/m1/s1;
    XBBDACCLCFWBSI-SSDOTTSWSA-N    		 COC(=O)[CH](N)Cc1ccc(O)c(O)c1; COC(=O)[C
    @@H](Cc1ccc(c(c1)O)O)N; COC(=O)[C@H](N)C
    c1ccc(O)c(O)c1; COC(=O)C(Cc1ccc(c(c1)O)O
    )N    		 methyl (2~{R})-2-azanyl-3-[3,4-bis(oxidanyl)phenyl]propanoate
    40523
    W5J
    CHEMBL5203439    		 1 C10 H12 N4 O2 InChI=1S/C10H12N4O2/c1-14
    (5-3-8(15)16)10-7-2-4-11-
    9(7)12-6-13-10/h2,4,6H,3,
    5H2,1H3,(H,15,16)(H,11,12
    ,13);
    GRUOKIVOQBHPDL-UHFFFAOYSA-N    		 CN(CCC(O)=O)c1ncnc2[nH]ccc12; CN(CCC(=O)
    O)c1c2cc[nH]c2ncn1; c1nc2nccc2c(n1)N(C)C
    CC(O)=O    		 N-methyl-N-7H-pyrrolo[2,3-d]pyrimidin-4-yl-beta-alanine
    40524
    W5L
    ZINC000002685828    		 1 C10 H14 Cl N O2 InChI=1S/C10H14ClNO2/c1-7
    -4-9(2-3-10(7)11)14-6-8(1
    3)5-12/h2-4,8,13H,5-6,12H
    2,1H3/t8-/m1/s1;
    GRDZVACAKYVZEP-MRVPVSSYSA-N    		 Cc1cc(ccc1Cl)OC[C@@H](CN)O; Cc1cc(OC[C@H
    ](O)CN)ccc1Cl; Cc1cc(OCC(O)CN)ccc1Cl; Cc
    1cc(ccc1Cl)OCC(CN)O; Cc1cc(OC[CH](O)CN)c
    cc1Cl    		 (2R)-1-amino-3-(4-chloro-3-methylphenoxy)propan-2-ol
    40525
    W5M
    CHEMBL66076    		 1 C6 H8 N6 InChI=1S/C6H8N6/c1-12-2-9
    -3-4(7)10-6(8)11-5(3)12/h
    2H,1H3,(H4,7,8,10,11);
    NMJOZGVQPPGGFV-UHFFFAOYSA-N    		 Cn2cnc1c(nc(N)nc12)N; Cn1cnc2c(N)nc(N)nc
    12; Cn1cnc2c1nc(nc2N)N    		 9-methyl-9H-purine-2,6-diamine
    40526
    W5N    		 2 C23 H40 N2 O5 InChI=1S/C23H40N2O5/c1-14
    (2)6-11-18-23(4,30-18)20-
    19(28-5)17(12-13-22(20,3)
    27)29-21(26)25-16-9-7-15(
    24)8-10-16/h6,15-20,27H,7
    -13,24H2,1-5H3,(H,25,26)/
    t15-,16-,17-,18+,19-,20+,
    22-,23+/m1/s1;
    HIVGAXHLTXHXTO-PGPLIXAESA-N    		 CO[C@@H]1[C@@H](CC[C@@](C)(O)[C@H]1[C@@]
    2(C)O[C@H]2CC=C(C)C)OC(=O)N[C@H]3CC[C@H]
    (N)CC3; CO[CH]1[CH](CC[C](C)(O)[CH]1[C]2
    (C)O[CH]2CC=C(C)C)OC(=O)N[CH]3CC[CH](N)C
    C3; CC(=CCC1C(O1)(C)C2C(C(CCC2(C)O)OC(=O
    )NC3CCC(CC3)N)OC)C; CC(=CC[C@H]1[C@@](O1
    )(C)[C@H]2[C@@H]([C@@H](CC[C@@]2(C)O)OC(
    =O)NC3CCC(CC3)N)OC)C    		 [(1~{R},2~{S},3~{S},4~{R})-2-methoxy-4-methyl-3-[(2~{R},3~{S})-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-4-oxidanyl-cyclohexyl] ~{N}-(4-azanylcyclohexyl)carbamate;
    (3R,4S,5S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methyl-2-buten-1-yl)-2-oxiranyl]-1-oxaspiro[2.5]oct-6-yl N-(trans-4-aminocyclohexyl)carbamate
    40527
    W5O    		 1 C20 H20 Cl F3 N2 O InChI=1S/C20H20ClF3N2O/c2
    1-17-14(9-6-10-15(17)20(2
    2,23)24)19(27)26-18(13-7-
    2-1-3-8-13)16-11-4-5-12-2
    5-16/h1-3,6-10,16,18,25H,
    4-5,11-12H2,(H,26,27)/t16
    -,18-/m1/s1;
    MEZRZVWPLXVLSO-SJLPKXTDSA-N    		 c1ccc(cc1)C(C2CCCCN2)NC(=O)c3cccc(c3Cl)C
    (F)(F)F; FC(F)(F)c1cccc(C(=O)N[CH]([CH]2
    CCCCN2)c3ccccc3)c1Cl; c1ccc(cc1)[C@H]([C
    @H]2CCCCN2)NC(=O)c3cccc(c3Cl)C(F)(F)F; F
    C(F)(F)c1cccc(C(=O)N[C@@H]([C@H]2CCCCN2)
    c3ccccc3)c1Cl    		 SSR504734;
    2-chloranyl-~{N}-[(~{R})-phenyl-[(2~{R})-piperidin-2-yl]methyl]-3-(trifluoromethyl)benzamide
    40528
    W5P
    CHEMBL5194582
    ZINC000336438344    		 1 C11 H13 F N4 InChI=1S/C11H13FN4/c12-8-
    2-1-5-16(6-8)11-9-3-4-13-
    10(9)14-7-15-11/h3-4,7-8H
    ,1-2,5-6H2,(H,13,14,15)/t
    8-/m1/s1;
    QSYGVQIPKLCKAM-MRVPVSSYSA-N    		 F[CH]1CCCN(C1)c2ncnc3[nH]ccc23; c1c[nH]c
    2c1c(ncn2)N3CCCC(C3)F; c1nc3nccc3c(n1)N2
    CCCC(F)C2; c1c[nH]c2c1c(ncn2)N3CCC[C@H](
    C3)F; F[C@@H]1CCCN(C1)c2ncnc3[nH]ccc23    		 4-[(3R)-3-fluoropiperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine
    40529
    W5Q
    ZINC000035138949    		 1 C12 H16 F2 N2 O InChI=1S/C12H16F2N2O/c1-3
    -15-12(17)7-16-8(2)10-5-4
    -9(13)6-11(10)14/h4-6,8,1
    6H,3,7H2,1-2H3,(H,15,17)/
    t8-/m0/s1;
    MBDHDPFJMNIJOR-QMMMGPOBSA-N    		 CCNC(=O)CN[C@@H](C)c1ccc(cc1F)F; CCNC(=O
    )CN[C@@H](C)c1ccc(F)cc1F; CCNC(=O)CNC(C)
    c1ccc(cc1F)F; CCNC(=O)CN[CH](C)c1ccc(F)c
    c1F; Fc1cc(F)ccc1C(C)NCC(=O)NCC    		 N~2~-[(1S)-1-(2,4-difluorophenyl)ethyl]-N-ethylglycinamide
    40530
    W5R
    CHEMBL5315627    		 2 C25 H34 F3 N3 O4 InChI=1S/C25H34F3N3O4/c1-
    29(2)14-12-18-21(23(32)34
    -6)20(16-8-10-17(11-9-16)
    25(26,27)28)22(24(33)35-7
    )19(31(18)5)13-15-30(3)4/
    h8-11,20H,12-15H2,1-7H3;
    VUSSPBFUEJHDJC-UHFFFAOYSA-N    		 CN1C(=C(C(C(=C1CCN(C)C)C(=O)OC)c2ccc(cc2
    )C(F)(F)F)C(=O)OC)CCN(C)C; COC(=O)C1=C(C
    CN(C)C)N(C)C(=C(C1c2ccc(cc2)C(F)(F)F)C(=
    O)OC)CCN(C)C    		 dimethyl 2,6-bis[2-(dimethylamino)ethyl]-1-methyl-4-[4-(trifluoromethyl)phenyl]-4~{H}-pyridine-3,5-dicarboxylate
    40531
    W5S
    ZINC000003888754    		 1 C13 H14 N4 O InChI=1S/C13H14N4O/c1-8-9
    (2)17(6-10-4-3-5-18-10)13
    -11(8)12(14)15-7-16-13/h3
    -5,7H,6H2,1-2H3,(H2,14,15
    ,16);
    JOCMWXDUQHVTDD-UHFFFAOYSA-N    		 n1(c2c(c(c1C)C)c(ncn2)N)Cc3ccco3; Cc1c(n
    (c2c1c(ncn2)N)Cc3ccco3)C; Cc1n(Cc2occc2)
    c3ncnc(N)c3c1C    		 7-[(furan-2-yl)methyl]-5,6-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine
    40532
    W5U
    CHEMBL4545780
    ZINC000000213474    		 2 C11 H15 F N2 O InChI=1S/C11H15FN2O/c1-14
    (2)8-7-13-11(15)9-3-5-10(
    12)6-4-9/h3-6H,7-8H2,1-2H
    3,(H,13,15);
    XLSAVXTWRCBMRA-UHFFFAOYSA-N    		 O=C(NCCN(C)C)c1ccc(F)cc1; CN(C)CCNC(=O)c
    1ccc(F)cc1; CN(C)CCNC(=O)c1ccc(cc1)F    		 N-[2-(dimethylamino)ethyl]-4-fluorobenzamide
    40533
    W5V    		 2 C19 H16 F2 N4 O4 InChI=1S/C19H16F2N4O4/c1-
    29-13-9-10(5-7-22-13)6-8-
    23-18(27)15-16(26)19(28)2
    5-17(24-15)14-11(20)3-2-4
    -12(14)21/h2-5,7,9,26H,6,
    8H2,1H3,(H,23,27)(H,24,25
    ,28);
    PXMDINKIDXMYND-UHFFFAOYSA-N    		 COc1cc(ccn1)CCNC(=O)C2=C(C(=O)N=C(N2)c3c
    (cccc3F)F)O; COc1cc(CCNC(=O)C2=C(O)C(=O)
    N=C(N2)c3c(F)cccc3F)ccn1; C2(=C(C(=O)N=C
    (c1c(F)cccc1F)N2)O)C(=O)NCCc3cc(OC)ncc3    		 2-(2,6-difluorophenyl)-5-hydroxy-N-[2-(2-methoxypyridin-4-yl)ethyl]-6-oxo-3,6-dihydropyrimidine-4-carboxamide
    40534
    W5W    		 1 C18 H20 O7 InChI=1S/C18H20O7/c1-7-6-
    10(19)8(2)13-11(7)17(22)2
    5-14-9(3)12(20)15(21)18(4
    ,23-5)16(14)24-13/h6,15-1
    6,19,21H,1-5H3/t15-,16+,1
    8+/m1/s1;
    KMXWTZIYEQGIFH-RYRKJORJSA-N    		 CO[C@@]1(C)[C@H](O)C(=O)C(=C2OC(=O)c3c(C
    )cc(O)c(C)c3O[C@H]12)C; Cc1cc(c(c2c1C(=O
    )OC3=C(C(=O)C(C(C3O2)(C)OC)O)C)C)O; CO[C
    ]1(C)[CH](O)C(=O)C(=C2OC(=O)c3c(C)cc(O)c
    (C)c3O[CH]12)C; Cc1cc(c(c2c1C(=O)OC3=C(C
    (=O)[C@H]([C@]([C@H]3O2)(C)OC)O)C)C)O    		 (1S,2S,11aS)-1-methoxy-1,4,7,10-tetramethyl-2,9-bis(oxidanyl)-2,11a-dihydrobenzo[b][1,4]benzodioxepine-3,6-dione
    40535
    W5X    		 1 C19 H22 Cl F N4 O InChI=1S/C19H22ClFN4O/c1-
    23-7-13-14(8-23)15(13)9-2
    5(19(26)18-10-24(2)11-22-
    18)6-12-3-4-17(21)16(20)5
    -12/h3-5,10-11,13-15H,6-9
    H2,1-2H3/t13-,14+,15-;
    KYLOBHXXQOZRKK-QDMKHBRRSA-N    		 Cn1cc(nc1)C(=O)N(Cc2ccc(c(c2)Cl)F)CC3[C@
    H]4[C@@H]3CN(C4)C; Cn1cc(nc1)C(=O)N(Cc2c
    cc(c(c2)Cl)F)CC3C4C3CN(C4)C; CN1C[CH]2[C
    H](C1)C2CN(Cc3ccc(F)c(Cl)c3)C(=O)c4cn(C)
    cn4; CN1C[C@@H]2[C@H](C1)C2CN(Cc3ccc(F)c
    (Cl)c3)C(=O)c4cn(C)cn4    		 PF-3463275;
    ~{N}-[(3-chloranyl-4-fluoranyl-phenyl)methyl]-1-methyl-~{N}-[[(1~{R},5~{S})-3-methyl-3-azabicyclo[3.1.0]hexan-6-yl]methyl]imidazole-4-carboxamide
    40536
    W5Y
    CHEMBL1162053
    ZINC000028865861    		 3 C19 H23 N7 O7 S InChI=1S/C19H23N7O7S/c20-
    11(6-10-4-2-1-3-5-10)18(2
    9)25-34(30,31)32-7-12-14(
    27)15(28)19(33-12)26-9-24
    -13-16(21)22-8-23-17(13)2
    6/h1-5,8-9,11-12,14-15,19
    ,27-28H,6-7,20H2,(H,25,29
    )(H2,21,22,23)/t11-,12+,1
    4+,15+,19+/m0/s1;
    QGOJGCAOMCBQFJ-QTOWJTHWSA-N    		 N[CH](Cc1ccccc1)C(=O)N[S](=O)(=O)OC[CH]2
    O[CH]([CH](O)[CH]2O)n3cnc4c(N)ncnc34; c1
    ccc(cc1)C[C@@H](C(=O)NS(=O)(=O)OC[C@@H]2
    [C@H]([C@H]([C@@H](O2)n3cnc4c3ncnc4N)O)O
    )N; c1ccccc1CC(N)C(=O)NS(=O)(OCC2OC(C(C2
    O)O)n3c4c(nc3)c(ncn4)N)=O; c1ccc(cc1)CC(
    C(=O)NS(=O)(=O)OCC2C(C(C(O2)n3cnc4c3ncnc
    4N)O)O)N; N[C@@H](Cc1ccccc1)C(=O)N[S](=O
    )(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n3c
    nc4c(N)ncnc34    		 5'-O-(L-phenylalanylsulfamoyl)adenosine
    40537
    W5Z
    CHEMBL3494125
    ZINC000041816232    		 3 C12 H12 F N3 O InChI=1S/C12H12FN3O/c13-1
    1-3-1-2-10(8-11)12(17)15-
    5-7-16-6-4-14-9-16/h1-4,6
    ,8-9H,5,7H2,(H,15,17);
    JDPNLLCNTLNJHF-UHFFFAOYSA-N    		 Fc1cccc(c1)C(=O)NCCn2ccnc2; c1cc(cc(c1)F
    )C(=O)NCCn2ccnc2; Fc1cccc(c1)C(=O)NCCn1c
    cnc1    		 3-fluoro-N-[2-(1H-imidazol-1-yl)ethyl]benzamide
    40538
    W61
    CHEMBL2058971
    ZINC000084690752    		 2 C22 H26 F3 N5 O S InChI=1S/C22H26F3N5OS/c23
    -22(24,25)20-12-19(16-3-1
    -2-4-17(16)27-20)29-7-5-2
    8(6-8-29)15-11-18(26-13-1
    5)21(31)30-9-10-32-14-30/
    h1-4,12,15,18,26H,5-11,13
    -14H2/t15-,18-/m0/s1;
    JWKZKADFQDTDIU-YJBOKZPZSA-N    		 FC(F)(F)c1cc(N2CCN(CC2)[C@@H]3CN[C@@H](C
    3)C(=O)N4CCSC4)c5ccccc5n1; c1ccc2c(c1)c(
    cc(n2)C(F)(F)F)N3CCN(CC3)[C@H]4C[C@H](NC
    4)C(=O)N5CCSC5; c1ccc2c(c1)c(cc(n2)C(F)(
    F)F)N3CCN(CC3)C4CC(NC4)C(=O)N5CCSC5; FC(
    F)(F)c1cc(N2CCN(CC2)[CH]3CN[CH](C3)C(=O)
    N4CCSC4)c5ccccc5n1; O=C(N1CCSC1)C5NCC(N4
    CCN(c2c3ccccc3nc(c2)C(F)(F)F)CC4)C5    		 1,3-thiazolidin-3-yl[(2S,4S)-4-{4-[2-(trifluoromethyl)quinolin-4-yl]piperazin-1-yl}pyrrolidin-2-yl]methanone
    40539
    W62
    CHEMBL31184
    ZINC000001530818    		 1 C20 H12 InChI=1S/C20H12/c1-2-7-17
    -15(4-1)12-16-9-8-13-5-3-
    6-14-10-11-18(17)20(16)19
    (13)14/h1-12H;
    FMMWHPNWAFZXNH-UHFFFAOYSA-N    		 c1ccc2c(c1)cc3ccc4cccc5c4c3c2cc5; c1ccc2
    c(c1)cc3ccc4cccc5ccc2c3c45    		 benzo[a]pyrene
    40540
    W63
    ZINC000007198471    		 3 C11 H14 Cl N O2 S InChI=1S/C11H14ClNO2S/c1-
    8(16-6-5-14)11(15)13-10-4
    -2-3-9(12)7-10/h2-4,7-8,1
    4H,5-6H2,1H3,(H,13,15)/t8
    -/m0/s1;
    UXGQSNBNMMTFDK-QMMMGPOBSA-N    		 C[CH](SCCO)C(=O)Nc1cccc(Cl)c1; Clc1cc(NC
    (=O)C(C)SCCO)ccc1; C[C@H](SCCO)C(=O)Nc1c
    ccc(Cl)c1; C[C@@H](C(=O)Nc1cccc(c1)Cl)SC
    CO; CC(C(=O)Nc1cccc(c1)Cl)SCCO    		 (2S)-N-(3-chlorophenyl)-2-[(2-hydroxyethyl)sulfanyl]propanamide
    40541
    W64
    CHEMBL3818545
    ZINC000584905750    		 8 C18 H25 N5 InChI=1S/C18H25N5/c1-14-9
    -16(21-18(19)10-14)4-3-15
    -11-17(13-20-12-15)23-7-5
    -22(2)6-8-23/h9-13H,3-8H2
    ,1-2H3,(H2,19,21);
    QJETXLUKROHQMG-UHFFFAOYSA-N    		 Cc1cc(nc(c1)N)CCc2cc(cnc2)N3CCN(CC3)C; C
    N1CCN(CC1)c2cncc(CCc3cc(C)cc(N)n3)c2    		 4-methyl-6-(2-(5-(4-methylpiperazin-1-yl)pyridin-3-yl)ethyl)pyridin-2-amine
    40542
    W65
    ZINC000001708231    		 1 C8 H6 F2 O InChI=1S/C8H6F2O/c9-8(10)
    7(11)6-4-2-1-3-5-6/h1-5,8
    H;
    OLYKCPDTXVZOQF-UHFFFAOYSA-N    		 c1ccc(cc1)C(=O)C(F)F; FC(F)C(=O)c1ccccc1 2,2-bis(fluoranyl)-1-phenyl-ethanone
    40543
    W66
    CHEMBL3818373
    ZINC000584905758    		 4 C17 H24 N4 InChI=1S/C17H24N4/c1-13-8
    -16(21-17(18)9-13)6-5-15-
    10-14(11-20-12-15)4-3-7-1
    9-2/h8-12,19H,3-7H2,1-2H3
    ,(H2,18,21);
    YUXWMCKGSHXUGW-UHFFFAOYSA-N    		 Cc1cc(nc(c1)N)CCc2cc(cnc2)CCCNC; CNCCCc1
    cncc(CCc2cc(C)cc(N)n2)c1    		 4-METHYL-6-(2-(5-(3-(METHYLAMINO)PROPYL)PYRIDIN-3-YL)ETHYL)PYRIDIN-2-AMINE
    40544
    W67
    CHEMBL3818566
    ZINC000584905752    		 8 C18 H26 N4 InChI=1S/C18H26N4/c1-14-9
    -17(21-18(19)10-14)7-6-16
    -11-15(12-20-13-16)5-4-8-
    22(2)3/h9-13H,4-8H2,1-3H3
    ,(H2,19,21);
    TUAXAWZDVAYXFN-UHFFFAOYSA-N    		 Cc1cc(nc(c1)N)CCc2cc(cnc2)CCCN(C)C; CN(C
    )CCCc1cncc(CCc2cc(C)cc(N)n2)c1    		 6-(2-(5-(3-(DIMETHYLAMINO)PROPYL)PYRIDIN-3-YL)ETHYL)-4-METHYLPYRIDIN-2-AMINE
    40545
    W68
    CHEMBL4079135    		 8 C18 H24 F N3 InChI=1S/C18H24FN3/c1-13-
    8-17(22-18(20)9-13)6-5-15
    -10-14(4-3-7-21-2)11-16(1
    9)12-15/h8-12,21H,3-7H2,1
    -2H3,(H2,20,22);
    PEJWJTGGAYICCM-UHFFFAOYSA-N    		 Cc1cc(nc(c1)N)CCc2cc(cc(c2)F)CCCNC; CNCC
    Cc1cc(F)cc(CCc2cc(C)cc(N)n2)c1; Fc2cc(CC
    c1cc(cc(n1)N)C)cc(c2)CCCNC    		 6-(2-{3-fluoro-5-[3-(methylamino)propyl]phenyl}ethyl)-4-methylpyridin-2-amine
    40546
    W69
    CHEMBL4094689    		 8 C19 H26 F N3 InChI=1S/C19H26FN3/c1-14-
    9-18(22-19(21)10-14)7-6-1
    6-11-15(12-17(20)13-16)5-
    4-8-23(2)3/h9-13H,4-8H2,1
    -3H3,(H2,21,22);
    QAFLXFWRGFNYKW-UHFFFAOYSA-N    		 Cc1cc(nc(c1)N)CCc2cc(cc(c2)F)CCCN(C)C; C
    N(C)CCCc1cc(F)cc(CCc2cc(C)cc(N)n2)c1; Fc
    1cc(cc(c1)CCCN(C)C)CCc2cc(cc(n2)N)C    		 6-(2-{3-[3-(dimethylamino)propyl]-5-fluorophenyl}ethyl)-4-methylpyridin-2-amine
    40547
    W6A
    CHEMBL312668
    ZINC000001683100    		 1 C9 H6 Cl N O2 InChI=1S/C9H6ClNO2/c10-6-
    2-1-3-7-5(6)4-8(11-7)9(12
    )13/h1-4,11H,(H,12,13);
    VXZHQADIRFFCMJ-UHFFFAOYSA-N    		 c2cc1c(cc(C(O)=O)n1)c(c2)Cl; c1cc2c(cc([
    nH]2)C(=O)O)c(c1)Cl; OC(=O)c1[nH]c2cccc(
    Cl)c2c1    		 4-chloro-1H-indole-2-carboxylic acid
    40548
    W6B    		 1 C19 H13 Cl F N O2 InChI=1S/C19H13ClFNO2/c20
    -15-7-4-8-17(18(15)12-5-2
    -1-3-6-12)22-16-10-9-13(2
    1)11-14(16)19(23)24/h1-11
    ,22H,(H,23,24);
    SQBLSUWMJNVDPR-UHFFFAOYSA-N    		 c1ccc(cc1)c2c(cccc2Cl)Nc3ccc(cc3C(=O)O)F
    ; OC(=O)c1cc(F)ccc1Nc2cccc(Cl)c2c3ccccc3    		 2-[(3-chloranyl-2-phenyl-phenyl)amino]-5-fluoranyl-benzoic acid
    40549
    W6C
    ZINC000058282474    		 1 C10 H17 N3 O3 InChI=1S/C10H17N3O3/c1-7(
    6-16-3)11-10(15)8-4-5-9(1
    4)13(2)12-8/h7H,4-6H2,1-3
    H3,(H,11,15)/t7-/m0/s1;
    NVYYVNOWRGBMCS-ZETCQYMHSA-N    		 CC(COC)NC(=O)C1=NN(C(=O)CC1)C; COC[C@H](
    C)NC(=O)C1=NN(C)C(=O)CC1; C[C@@H](COC)NC
    (=O)C1=NN(C(=O)CC1)C; O=C(NC(C)COC)C=1CC
    C(=O)N(C)N=1; COC[CH](C)NC(=O)C1=NN(C)C(
    =O)CC1    		 N-[(2S)-1-methoxypropan-2-yl]-1-methyl-6-oxo-1,4,5,6-tetrahydropyridazine-3-carboxamide
    40550
    W6D
    CHEMBL4538677
    ZINC000032199226    		 1 C9 H8 N2 O InChI=1S/C9H8N2O/c10-9(12
    )7-2-1-3-8-6(7)4-5-11-8/h
    1-5,11H,(H2,10,12);
    ACRGIRLCXXEJCS-UHFFFAOYSA-N    		 c1cc(c2cc[nH]c2c1)C(=O)N; NC(=O)c1cccc2[
    nH]ccc12; c2nc1cccc(C(N)=O)c1c2    		 1H-indole-4-carboxamide
    40551
    W6E    		 2 C10 H8 N6 InChI=1S/C10H8N6/c11-10-1
    2-4-7-2-1-6(3-8(7)14-10)9
    -5-13-16-15-9/h1-5H,(H2,1
    1,12,14)(H,13,15,16);
    BRODMNADNZNYMX-UHFFFAOYSA-N    		 c1cc2cnc(nc2cc1c3cnn[nH]3)N; Nc1ncc2ccc(
    cc2n1)c3[nH]nnc3    		 7-(1~{H}-1,2,3-triazol-5-yl)quinazolin-2-amine
    40552
    W6F    		 0 C39 H51 N6 O6 S2 InChI=1S/C39H50N6O6S2/c1-
    27-11-12-29-28(13-16-44(2
    )32(29)23-27)24-37-45(31-
    7-3-4-8-33(31)53-37)25-36
    (47)41-15-18-50-20-22-51-
    21-19-49-17-14-40-35(46)1
    0-6-5-9-34-38-30(26-52-34
    )42-39(48)43-38/h3-4,7-8,
    11-13,16,23-24,30,34,38H,
    5-6,9-10,14-15,17-22,25-2
    6H2,1-2H3,(H3-,40,41,42,4
    3,46,47,48)/p+1/t30-,34-,
    38?/m0/s1;
    OPDJCBUXWAHTAM-PJXAABHXSA-O    		 Cc1ccc2c(c1)N(C=CC2=Cc3[n+](c4ccccc4s3)C
    C(=O)NCCOCCOCCOCCNC(=O)CCCCC5C6C(CS5)NC(
    =O)N6)C; Cc1ccc\2c(c1)N(C=C/C2=C\c3[n+](
    c4ccccc4s3)CC(=O)NCCOCCOCCOCCNC(=O)CCCC[
    C@H]5[C@@H]6[C@H](CS5)NC(=O)N6)C; CN1C=C
    C(=Cc2sc3ccccc3[n+]2CC(=O)NCCOCCOCCOCCNC
    (=O)CCCC[CH]4SC[CH]5NC(=O)N[CH]45)c6ccc(
    C)cc16; O=C1NC2C(CCCCC(=O)NCCOCCOCCOCCNC
    (=O)C[n+]3c4ccccc4sc3/C=C3\C=CN(C)c4cc(C
    )ccc43)SCC2N1; CN1C=CC(=C\c2sc3ccccc3[n+
    ]2CC(=O)NCCOCCOCCOCCNC(=O)CCCC[C@@H]4SC[
    C@@H]5NC(=O)N[C@H]45)/c6ccc(C)cc16    		 2-[(E)-(1,7-dimethylquinolin-4(1H)-ylidene)methyl]-3-{2,16-dioxo-20-[(3aR,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]-6,9,12-trioxa-3,15-diazaicosan-1-yl}-1,3-benzothiazol-3-ium
    40553
    W6G
    ZINC000000438614    		 1 C8 H7 N3 O2 S2 InChI=1S/C8H7N3O2S2/c12-1
    5(13,7-4-2-1-3-5-7)11-8-1
    0-9-6-14-8/h1-6H,(H,10,11
    );
    CQVBWAMMROBBPU-UHFFFAOYSA-N    		 c1ccc(cc1)S(=O)(=O)Nc2nncs2; O=[S](=O)(N
    c1scnn1)c2ccccc2; c1(ccccc1)S(Nc2scnn2)(
    =O)=O    		 N-(1,3,4-thiadiazol-2-yl)benzenesulfonamide
    40554
    W6H    		 2 C11 H13 N O3 S InChI=1S/C11H13NO3S/c1-12
    (7-11(14)15-2)10(13)4-3-9
    -5-6-16-8-9/h3-6,8H,7H2,1
    -2H3/b4-3+;
    XQYMSCAMMFMULA-ONEGZZNKSA-N    		 COC(=O)CN(C)C(=O)/C=C/c1cscc1; O=C(/C=C/
    c1ccsc1)N(C)CC(=O)OC; CN(CC(=O)OC)C(=O)C
    =Cc1ccsc1; CN(CC(=O)OC)C(=O)/C=C/c1ccsc1
    ; COC(=O)CN(C)C(=O)C=Cc1cscc1    		 methyl N-methyl-N-[(2E)-3-(thiophen-3-yl)prop-2-enoyl]glycinate
    40555
    W6J
    CHEMBL4515199
    ZINC000019015194    		 1 C10 H15 N3 InChI=1S/C10H15N3/c1-2-6-
    12-10(4-1)13-8-3-5-11-7-9
    -13/h1-2,4,6,11H,3,5,7-9H
    2;
    YIVVBOYHOANILT-UHFFFAOYSA-N    		 C1CNCCN(C1)c2ccccn2; C2CN(c1ncccc1)CCCN2
    ; c1ccnc(c1)N2CCCNCC2    		 1-(pyridin-2-yl)-1,4-diazepane
    40556
    W6K    		 1 C20 H16 Cl N O2 InChI=1S/C20H16ClNO2/c1-1
    3-7-5-11-16(18(13)20(23)2
    4)22-17-12-6-10-15(21)19(
    17)14-8-3-2-4-9-14/h2-12,
    22H,1H3,(H,23,24);
    RETKATZYCRROBY-UHFFFAOYSA-N    		 Cc1cccc(Nc2cccc(Cl)c2c3ccccc3)c1C(O)=O;
    Cc1cccc(c1C(=O)O)Nc2cccc(c2c3ccccc3)Cl    		 2-[(3-chloranyl-2-phenyl-phenyl)amino]-6-methyl-benzoic acid
    40557
    W6L
    CHEMBL4565195
    ZINC000034550000    		 1 C9 H10 N2 InChI=1S/C9H10N2/c10-7-6-
    9(11)8-4-2-1-3-5-8/h1-5,9
    H,6,11H2/t9-/m1/s1;
    YHBWEFKGUHZLOA-SECBINFHSA-N    		 N[CH](CC#N)c1ccccc1; c1ccc(cc1)C(CC#N)N;
    NC(CC#N)c1ccccc1; c1ccc(cc1)[C@@H](CC#N
    )N; N[C@H](CC#N)c1ccccc1    		 (3R)-3-amino-3-phenylpropanenitrile
    40558
    W6M    		 1 C12 H11 N3 O4 InChI=1S/C12H11N3O4/c1-7-
    14-10(19-15-7)6-13-11(16)
    8-3-2-4-9(5-8)12(17)18/h2
    -5H,6H2,1H3,(H,13,16)(H,1
    7,18);
    MSLQEHYKFTUMQL-UHFFFAOYSA-N    		 c2(C(NCc1nc(C)no1)=O)cccc(C(O)=O)c2; Cc1
    nc(on1)CNC(=O)c2cccc(c2)C(=O)O; Cc1noc(C
    NC(=O)c2cccc(c2)C(O)=O)n1    		 3-{[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]carbamoyl}benzoic acid
    40559
    W6O    		 4 C22 H24 Cl2 N2 O3 S InChI=1S/C22H24Cl2N2O3S/c
    1-14-2-6-20(7-3-14)30(28,
    29)26-12-17-8-16(9-18(17)
    13-26)22(27)25-11-15-4-5-
    19(23)10-21(15)24/h2-7,10
    ,16-18H,8-9,11-13H2,1H3,(
    H,25,27)/t16-,17+,18-;
    LGIZBXBXVOKOLX-BCDXTJNWSA-N    		 Cc1ccc(cc1)S(=O)(=O)N2CC3CC(CC3C2)C(=O)N
    Cc4ccc(cc4Cl)Cl; Cc1ccc(cc1)[S](=O)(=O)N
    2C[CH]3CC(C[CH]3C2)C(=O)NCc4ccc(Cl)cc4Cl
    ; Cc1ccc(cc1)S(=O)(=O)N2C[C@H]3CC(C[C@H]
    3C2)C(=O)NCc4ccc(cc4Cl)Cl; Cc1ccc(cc1)[S
    ](=O)(=O)N2C[C@H]3CC(C[C@H]3C2)C(=O)NCc4
    ccc(Cl)cc4Cl    		 (3~{a}~{R},6~{a}~{S})-~{N}-[(2,4-dichlorophenyl)methyl]-2-(4-methylphenyl)sulfonyl-3,3~{a},4,5,6,6~{a}-hexahydro-1~{H}-cyclopenta[c]pyrrole-5-carboxamide
    40560
    W6P
    CHEMBL40823
    ZINC000002020050    		 3 C8 H7 N O InChI=1S/C8H7NO/c10-8-5-6
    -3-1-2-4-7(6)9-8/h1-4H,5H
    2,(H,9,10);
    JYGFTBXVXVMTGB-UHFFFAOYSA-N    		 O=C1Cc2ccccc2N1; c1ccc2c(c1)CC(=O)N2; C2
    (=O)Cc1c(cccc1)N2    		 1,3-dihydro-2H-indol-2-one
    40561
    W6Q    		 0 C13 H20 N2 O2 InChI=1S/C13H20N2O2/c1-8-
    4-5-9(2)11(6-8)7-15-13(17
    )12(16)10(3)14/h4-6,10,12
    ,16H,7,14H2,1-3H3,(H,15,1
    7)/t10-,12+/m0/s1;
    VHLSQFGLCXFUNO-CMPLNLGQSA-N    		 Cc1ccc(c(c1)CNC(=O)[C@@H]([C@H](C)N)O)C;
    Cc1ccc(c(c1)CNC(=O)C(C(C)N)O)C; C[CH](N
    )[CH](O)C(=O)NCc1cc(C)ccc1C; C[C@H](N)[C
    @@H](O)C(=O)NCc1cc(C)ccc1C    		 (2~{R},3~{S})-3-azanyl-~{N}-[(2,5-dimethylphenyl)methyl]-2-oxidanyl-butanamide
    40562
    W6R
    ZINC000006039190    		 1 C9 H13 N O S InChI=1S/C9H13NOS/c1-2-4-
    9(11)10-7-8-5-3-6-12-8/h3
    ,5-6H,2,4,7H2,1H3,(H,10,1
    1);
    GQINGVFITOTQOL-UHFFFAOYSA-N    		 CCCC(=O)NCc1sccc1; CCCC(=O)NCc1cccs1; O=
    C(NCc1cccs1)CCC    		 N-[(thiophen-2-yl)methyl]butanamide
    40563
    W6S
    CHEMBL4522902
    ZINC000019685960    		 1 C8 H13 N3 InChI=1S/C8H13N3/c1-4-9-5
    -2-7(1)8-3-6-10-11-8/h3,6
    -7,9H,1-2,4-5H2,(H,10,11);
    FCKYIGWJVZIPLK-UHFFFAOYSA-N    		 C1CC(CCN1)c2cc[nH]n2; c1c[nH]nc1C2CCNCC2
    ; c2cc(C1CCNCC1)nn2    		 4-(1H-pyrazol-3-yl)piperidine
    40564
    W6T    		 2 C8 H7 N3 InChI=1S/C8H7N3/c9-8-10-5
    -6-3-1-2-4-7(6)11-8/h1-5H
    ,(H2,9,10,11);
    CZAAKPFIWJXPQT-UHFFFAOYSA-N    		 c1ccc2c(c1)cnc(n2)N; Nc1ncc2ccccc2n1 quinazolin-2-amine
    40565
    W6U    		 2 C55 H70 N12 O7 S InChI=1S/C55H70N12O7S/c1-
    8-23-66-51(71)42-33-57-53
    (62-49(42)67(66)45-13-11-
    12-44(60-45)55(6,7)73)59-
    39-18-20-40(21-19-39)64-2
    7-25-63(26-28-64)24-9-10-
    29-74-30-22-46(69)61-48(5
    4(3,4)5)52(72)65-34-41(68
    )31-43(65)50(70)56-32-37-
    14-16-38(17-15-37)47-36(2
    )58-35-75-47/h8,11-21,33,
    35,41,43,48,68,73H,1,9-10
    ,22-32,34H2,2-7H3,(H,56,7
    0)(H,61,69)(H,57,59,62)/t
    41-,43+,48-/m1/s1;
    QQLAKZIDPLGLSV-VZUPZQALSA-N    		 Cc1c(scn1)c2ccc(cc2)CNC(=O)[C@@H]3C[C@H]
    (CN3C(=O)[C@H](C(C)(C)C)NC(=O)CCOCCCCN4C
    CN(CC4)c5ccc(cc5)Nc6ncc7c(n6)N(N(C7=O)CC
    =C)c8cccc(n8)C(C)(C)O)O; Cc1ncsc1c2ccc(C
    NC(=O)[CH]3C[CH](O)CN3C(=O)[CH](NC(=O)CC
    OCCCCN4CCN(CC4)c5ccc(Nc6ncc7C(=O)N(CC=C)
    N(c8cccc(n8)C(C)(C)O)c7n6)cc5)C(C)(C)C)c
    c2; Cc1c(scn1)c2ccc(cc2)CNC(=O)C3CC(CN3C
    (=O)C(C(C)(C)C)NC(=O)CCOCCCCN4CCN(CC4)c5
    ccc(cc5)Nc6ncc7c(n6)N(N(C7=O)CC=C)c8cccc
    (n8)C(C)(C)O)O; Cc1ncsc1c2ccc(CNC(=O)[C@
    @H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCOCC
    CCN4CCN(CC4)c5ccc(Nc6ncc7C(=O)N(CC=C)N(c
    8cccc(n8)C(C)(C)O)c7n6)cc5)C(C)(C)C)cc2    		 (2S,4R)-1-[(2S)-3,3-dimethyl-2-[3-[4-[4-[4-[[3-oxidanylidene-1-[6-(2-oxidanylpropan-2-yl)pyridin-2-yl]-2-prop-2-enyl-pyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]piperazin-1-yl]butoxy]propanoylamino]butanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-oxidanyl-pyrrolidine-2-carboxamide
    40566
    W6V
    CHEMBL90846
    ZINC000000039994    		 1 C10 H8 N2 O S InChI=1S/C10H8N2OS/c13-9(
    8-4-2-1-3-5-8)12-10-11-6-
    7-14-10/h1-7H,(H,11,12,13
    );
    SCQBDADQAVXTMZ-UHFFFAOYSA-N    		 c1ccc(cc1)C(=O)Nc2nccs2; O=C(Nc1sccn1)c2
    ccccc2; c2c(C(=O)Nc1nccs1)cccc2    		 N-(1,3-thiazol-2-yl)benzamide
    40567
    W6W
    ZINC000014242185    		 3 C11 H15 Br N2 O InChI=1S/C11H15BrN2O/c1-1
    4(7-6-11(13)15)8-9-4-2-3-
    5-10(9)12/h2-5H,6-8H2,1H3
    ,(H2,13,15);
    MUUHBGHVBAJHCL-UHFFFAOYSA-N    		 CN(CCC(N)=O)Cc1ccccc1Br; Brc1ccccc1CN(C)
    CCC(N)=O; CN(CCC(=O)N)Cc1ccccc1Br    		 N~3~-[(2-bromophenyl)methyl]-N~3~-methyl-beta-alaninamide
    40568
    W6X
    ZINC000001693867    		 1 C3 H3 F3 O InChI=1S/C3H3F3O/c1-2(7)3
    (4,5)6/h1H3;
    FHUDAMLDXFJHJE-UHFFFAOYSA-N    		 CC(=O)C(F)(F)F 1,1,1-tris(fluoranyl)propan-2-one
    40569
    W6Y
    CHEMBL3990529
    ZINC000098209547    		 2 C18 H14 N2 O6 InChI=1S/C18H14N2O6/c21-1
    5-13(14(17(24)25)19-18(26
    )20-15)7-5-9-4-6-11-10(8-
    9)2-1-3-12(11)16(22)23/h1
    -4,6,8H,5,7H2,(H,22,23)(H
    ,24,25)(H2,19,20,21,26);
    HZDGWRFIJPFNAF-UHFFFAOYSA-N    		 c1cc2cc(ccc2c(c1)C(=O)O)CCC3=C(NC(=O)NC3
    =O)C(=O)O; OC(=O)C1=C(CCc2ccc3c(cccc3C(O
    )=O)c2)C(=O)NC(=O)N1; O=C1NC(C(=O)O)=C(C
    (=O)N1)CCc3cc2cccc(C(=O)O)c2cc3    		 5-[2-(5-carboxynaphthalen-2-yl)ethyl]-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid
    40570
    W6Z    		 1 C3 H5 F3 O2 InChI=1S/C3H5F3O2/c1-2(7,
    8)3(4,5)6/h7-8H,1H3;
    BQAKXJSYMYZORI-UHFFFAOYSA-N    		 CC(C(F)(F)F)(O)O; CC(O)(O)C(F)(F)F 1,1,1-tris(fluoranyl)propane-2,2-diol
    40571
    W70
    CHEMBL3990117
    ZINC000098209548    		 2 C19 H16 N2 O5 InChI=1S/C19H16N2O5/c22-1
    7-15(16(18(23)24)20-19(25
    )21-17)11-8-12-6-9-14(10-
    7-12)26-13-4-2-1-3-5-13/h
    1-7,9-10H,8,11H2,(H,23,24
    )(H2,20,21,22,25);
    DAKJFQHVJAEZED-UHFFFAOYSA-N    		 OC(=O)C1=C(CCc2ccc(Oc3ccccc3)cc2)C(=O)NC
    (=O)N1; c1ccc(cc1)Oc2ccc(cc2)CCC3=C(NC(=
    O)NC3=O)C(=O)O    		 2,6-dioxo-5-[2-(4-phenoxyphenyl)ethyl]-1,2,3,6- tetrahydropyrimidine-4-carboxylic acid
    40572
    W71
    CHEMBL283639
    DB08726
    ZINC000001530460    		 7 C20 H26 N2 O3 InChI=1S/C20H26N2O3/c1-16
    -15-19(25-22-16)7-5-3-2-4
    -6-13-23-18-10-8-17(9-11-
    18)20-21-12-14-24-20/h8-1
    1,15H,2-7,12-14H2,1H3;
    FKLJPTJMIBLJAV-UHFFFAOYSA-N    		 Cc1cc(CCCCCCCOc2ccc(cc2)C3=NCCO3)on1; Cc
    1cc(on1)CCCCCCCOc2ccc(cc2)C3=NCCO3; N1=C
    (OCC1)c3ccc(OCCCCCCCc2onc(c2)C)cc3    		 5-(7-(4-(4,5-DIHYDRO-2-OXAZOLYL)PHENOXY)HEPTYL)-3-METHYL ISOXAZOLE;
    COMPOUND IV
    40573
    W72
    ZINC000058649978    		 1 C11 H21 N O9 InChI=1S/C11H21NO9/c13-3-
    4-7(16)5(14)1-12(4)2-6(15
    )8(17)9(18)10(19)11(20)21
    /h4-10,13-19H,1-3H2,(H,20
    ,21)/t4-,5-,6+,7-,8-,9+,1
    0-/m1/s1;
    ULVYPTHABPSARY-OMCDLXCCSA-N    		 OC[CH]1[CH](O)[CH](O)CN1C[CH](O)[CH](O)[
    CH](O)[CH](O)C(O)=O; C1C(C(C(N1CC(C(C(C(
    C(=O)O)O)O)O)O)CO)O)O; C1[C@H]([C@@H]([C
    @H]([N@@]1C[C@@H]([C@H]([C@@H]([C@H](C(=
    O)O)O)O)O)O)CO)O)O; O=C(O)C(O)C(O)C(O)C(
    O)CN1C(C(O)C(O)C1)CO; OC[C@@H]1[C@@H](O)
    [C@H](O)CN1C[C@H](O)[C@@H](O)[C@H](O)[C@
    @H](O)C(O)=O    		 6-DEOXY-6-[(2R,3R,4R)-3,4-DIHYDROXY-2-(HYDROXYMETHYL)PYRROLIDIN-1-YL]-L-GULONIC ACID
    40574
    W73
    CHEMBL3991296
    ZINC000098209549    		 2 C21 H16 N2 O4 InChI=1S/C21H16N2O4/c24-1
    9-17(18(20(25)26)22-21(27
    )23-19)10-9-13-11-12-5-1-
    2-6-14(12)16-8-4-3-7-15(1
    3)16/h1-8,11H,9-10H2,(H,2
    5,26)(H2,22,23,24,27);
    ALPWFSMWGPSLIH-UHFFFAOYSA-N    		 c1ccc2c(c1)cc(c3c2cccc3)CCC4=C(NC(=O)NC4
    =O)C(=O)O; OC(=O)C1=C(CCc2cc3ccccc3c4ccc
    cc24)C(=O)NC(=O)N1    		 2,6-dioxo-5-[2-(phenanthren-9-yl)ethyl]-1,2,3,6- tetrahydropyrimidine-4-carboxylic acid
    40575
    W74
    CHEMBL3990946
    ZINC000098209550    		 2 C14 H11 F3 N2 O5 InChI=1S/C14H11F3N2O5/c15
    -14(16,17)24-8-4-1-7(2-5-
    8)3-6-9-10(12(21)22)18-13
    (23)19-11(9)20/h1-2,4-5H,
    3,6H2,(H,21,22)(H2,18,19,
    20,23);
    OMXOEMCOOCDBTO-UHFFFAOYSA-N    		 OC(=O)C1=C(CCc2ccc(OC(F)(F)F)cc2)C(=O)NC
    (=O)N1; c1cc(ccc1CCC2=C(NC(=O)NC2=O)C(=O
    )O)OC(F)(F)F; O=C1NC(C(=O)O)=C(C(=O)N1)C
    Cc2ccc(OC(F)(F)F)cc2    		 2,6-dioxo-5-{2-[4-(trifluoromethoxy)phenyl]ethyl}-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid
    40576
    W75
    CHEMBL3990712
    ZINC000098209551    		 2 C15 H16 N2 O6 InChI=1S/C15H16N2O6/c1-22
    -9-5-8(6-10(7-9)23-2)3-4-
    11-12(14(19)20)16-15(21)1
    7-13(11)18/h5-7H,3-4H2,1-
    2H3,(H,19,20)(H2,16,17,18
    ,21);
    WVWPBPAOHICERF-UHFFFAOYSA-N    		 COc1cc(cc(c1)OC)CCC2=C(NC(=O)NC2=O)C(=O)
    O; COc1cc(CCC2=C(NC(=O)NC2=O)C(O)=O)cc(O
    C)c1; O=C1NC(C(=O)O)=C(C(=O)N1)CCc2cc(OC
    )cc(OC)c2    		 5-[2-(3,5-dimethoxyphenyl)ethyl]-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid
    40577
    W76
    CHEMBL3990766
    ZINC000098209552    		 2 C14 H14 N2 O5 InChI=1S/C14H14N2O5/c1-21
    -9-4-2-3-8(7-9)5-6-10-11(
    13(18)19)15-14(20)16-12(1
    0)17/h2-4,7H,5-6H2,1H3,(H
    ,18,19)(H2,15,16,17,20);
    OLFHVSKJWZJMKR-UHFFFAOYSA-N    		 COc1cccc(CCC2=C(NC(=O)NC2=O)C(O)=O)c1; O
    =C1NC(C(=O)O)=C(C(=O)N1)CCc2cccc(OC)c2;
    COc1cccc(c1)CCC2=C(NC(=O)NC2=O)C(=O)O    		 5-[2-(3-methoxyphenyl)ethyl]-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid
    40578
    W77
    ZINC000000092107    		 4 C12 H8 Cl2 N2 O InChI=1S/C12H8Cl2N2O/c13-
    8-3-4-10(11(14)6-8)12(17)
    16-9-2-1-5-15-7-9/h1-7H,(
    H,16,17);
    RQQYPUUCNNBJEH-UHFFFAOYSA-N    		 Clc1ccc(c(Cl)c1)C(=O)Nc2cccnc2; c1cc(cnc
    1)NC(=O)c2ccc(cc2Cl)Cl; c2cc(NC(=O)c1ccc
    (Cl)cc1Cl)cnc2    		 2,4-dichloro-N-(pyridin-3-yl)benzamide
    40579
    W78    		 1 C20 H22 F N9 O10 P2 S2 InChI=1S/C20H22FN9O10P2S2
    /c21-10-14-9(38-19(10)30-
    6-26-12-16(22)23-4-24-17(
    12)30)3-36-42(34,44)40-15
    -13(31)8(2-35-41(33,43)39
    -14)37-20(15)29-5-25-11-7
    (29)1-27-28-18(11)32/h1,4
    -6,8-10,13-15,19-20,31H,2
    -3H2,(H,28,32)(H,33,43)(H
    ,34,44)(H2,22,23,24)/t8-,
    9-,10-,13-,14-,15-,19-,20
    -,41-,42-/m1/s1;
    DAWAAQFAHQWLHI-UWLLIWRMSA-N    		 c1nc(c2c(n1)n(cn2)C3C(C4C(O3)COP(=O)(OC5
    C(C(COP(=O)(O4)S)OC5n6cnc7c6C=NNC7=O)O)S
    )F)N; Nc1ncnc2n(cnc12)[C@@H]3O[C@@H]4CO[
    P@](S)(=O)O[C@@H]5[C@H](O)[C@@H](CO[P@](
    S)(=O)O[C@H]4[C@H]3F)O[C@H]5n6cnc7C(=O)N
    N=Cc67; c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([
    C@H]4[C@H](O3)CO[P@](=O)(O[C@@H]5[C@@H](
    [C@@H](CO[P@](=O)(O4)S)O[C@H]5n6cnc7c6C=
    NNC7=O)O)S)F)N; Nc1ncnc2n(cnc12)[CH]3O[C
    H]4CO[P](S)(=O)O[CH]5[CH](O)[CH](CO[P](S
    )(=O)O[CH]4[CH]3F)O[CH]5n6cnc7C(=O)NN=Cc
    67    		 3-[(1~{R},3~{R},6~{R},8~{R},9~{R},10~{R},12~{R},15~{R},17~{R},18~{R})-8-(6-aminopurin-9-yl)-9-fluoranyl-18-oxidanyl-3,12-bis(oxidanylidene)-3,12-bis(sulfanyl)-2,4,7,11,13,16-hexaoxa-3$l^{5},12$l^{5}-diphosphatricyclo[13.2.1.0^{6,10}]octadecan-17-yl]-6~{H}-imidazo[4,5-d]pyridazin-7-one
    40580
    W79
    CHEMBL4071288    		 4 C21 H24 N4 InChI=1S/C21H24N4/c1-15-8
    -20(25-21(22)9-15)7-6-17-
    11-19(14-24-13-17)18-5-3-
    4-16(10-18)12-23-2/h3-5,8
    -11,13-14,23H,6-7,12H2,1-
    2H3,(H2,22,25);
    MGNVQSKYSZRQCR-UHFFFAOYSA-N    		 Nc1nc(cc(c1)C)CCc2cc(cnc2)c3cccc(c3)CNC;
    CNCc1cccc(c1)c2cncc(CCc3cc(C)cc(N)n3)c2
    ; Cc1cc(nc(c1)N)CCc2cc(cnc2)c3cccc(c3)CN
    C    		 4-methyl-6-[2-(5-{3-[(methylamino)methyl]phenyl}pyridin-3-yl)ethyl]pyridin-2-amine
    40581
    W7A
    CHEMBL3990960
    ZINC000098209553    		 3 C19 H16 N2 O4 InChI=1S/C19H16N2O4/c22-1
    7-15(16(18(23)24)20-19(25
    )21-17)11-8-12-6-9-14(10-
    7-12)13-4-2-1-3-5-13/h1-7
    ,9-10H,8,11H2,(H,23,24)(H
    2,20,21,22,25);
    UYFCRZJXNNSAAC-UHFFFAOYSA-N    		 c1ccc(cc1)c2ccc(cc2)CCC3=C(NC(=O)NC3=O)C
    (=O)O; OC(=O)C1=C(CCc2ccc(cc2)c3ccccc3)C
    (=O)NC(=O)N1    		 2,6-dioxo-5-[2-(4-phenylphenyl)ethyl]-1,2,3,6- tetrahydropyrimidine-4-carboxylic acid
    40582
    W7B
    CHEMBL3990337
    ZINC000098209554    		 2 C17 H14 N2 O4 InChI=1S/C17H14N2O4/c20-1
    5-13(14(16(21)22)18-17(23
    )19-15)9-8-11-6-3-5-10-4-
    1-2-7-12(10)11/h1-7H,8-9H
    2,(H,21,22)(H2,18,19,20,2
    3);
    SLNOQVWHLSWYRT-UHFFFAOYSA-N    		 OC(=O)C1=C(CCc2cccc3ccccc23)C(=O)NC(=O)N
    1; c1ccc2c(c1)cccc2CCC3=C(NC(=O)NC3=O)C(
    =O)O    		 5-[2-(naphthalen-1-yl)ethyl]-2,6-dioxo-1,2,3,6- tetrahydropyrimidine-4-carboxylic acid
    40583
    W7C
    CHEMBL3990559
    ZINC000098209555    		 2 C18 H16 N2 O5 InChI=1S/C18H16N2O5/c1-25
    -14-4-2-3-11-9-10(5-7-12(
    11)14)6-8-13-15(17(22)23)
    19-18(24)20-16(13)21/h2-5
    ,7,9H,6,8H2,1H3,(H,22,23)
    (H2,19,20,21,24);
    SCGCODCCRGHFSO-UHFFFAOYSA-N    		 COc1cccc2cc(CCC3=C(NC(=O)NC3=O)C(O)=O)cc
    c12; COc1cccc2c1ccc(c2)CCC3=C(NC(=O)NC3=
    O)C(=O)O; O=C1NC(C(=O)O)=C(C(=O)N1)CCc3c
    c2cccc(OC)c2cc3    		 5-[2-(5-methoxynaphthalen-2-yl)ethyl]-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid
    40584
    W7D
    CHEMBL3991297
    ZINC000098209556    		 2 C18 H16 N2 O5 InChI=1S/C18H16N2O5/c1-25
    -14-4-2-3-11-7-5-10(9-13(
    11)14)6-8-12-15(17(22)23)
    19-18(24)20-16(12)21/h2-5
    ,7,9H,6,8H2,1H3,(H,22,23)
    (H2,19,20,21,24);
    OBSDXASMOUFNPX-UHFFFAOYSA-N    		 COc1cccc2c1cc(cc2)CCC3=C(NC(=O)NC3=O)C(=
    O)O; COc1cccc2ccc(CCC3=C(NC(=O)NC3=O)C(O
    )=O)cc12; O=C1NC(C(=O)O)=C(C(=O)N1)CCc3c
    c2c(OC)cccc2cc3    		 5-[2-(8-methoxynaphthalen-2-yl)ethyl]-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid
    40585
    W7E
    CHEMBL2059008
    ZINC000084687867    		 7 C24 H26 N4 O7 S InChI=1S/C24H26N4O7S/c1-1
    4-27-19-7-4-16(13-20(19)3
    6-14)28-21(29)8-9-25-24(3
    4)26-10-11-35-17-5-2-15(3
    -6-17)12-18(22(30)31)23(3
    2)33/h2-7,13,18H,8-12H2,1
    H3,(H,28,29)(H,30,31)(H,3
    2,33)(H2,25,26,34);
    YPEMYPUMNYOIMU-UHFFFAOYSA-N    		 Cc1nc2ccc(cc2s1)NC(=O)CCNC(=O)NCCOc3ccc(
    cc3)CC(C(=O)O)C(=O)O; O=C(O)C(C(=O)O)Cc3
    ccc(OCCNC(=O)NCCC(=O)Nc1ccc2nc(sc2c1)C)c
    c3; Cc1sc2cc(NC(=O)CCNC(=O)NCCOc3ccc(CC(
    C(O)=O)C(O)=O)cc3)ccc2n1    		 2-[[4-[2-[[3-[(2-methyl-1,3-benzothiazol-6-yl)amino]-3-oxidanylidene-propyl]carbamoylamino]ethoxy]phenyl]methyl]propanedioic acid;
    2-[[4-[2-[[3-[(2-methyl-1,3-benzothiazol-6-yl)amino]-3-oxo-propyl]carbamoylamino]ethoxy]phenyl]methyl]propanedioic acid
    40586
    W7F
    CHEMBL3990625
    ZINC000098209557    		 2 C18 H16 N2 O5 InChI=1S/C18H16N2O5/c1-25
    -12-7-5-10-3-2-4-11(14(10
    )9-12)6-8-13-15(17(22)23)
    19-18(24)20-16(13)21/h2-5
    ,7,9H,6,8H2,1H3,(H,22,23)
    (H2,19,20,21,24);
    YMSWTHCRKDTGCQ-UHFFFAOYSA-N    		 COc1ccc2cccc(CCC3=C(NC(=O)NC3=O)C(O)=O)c
    2c1; COc1ccc2cccc(c2c1)CCC3=C(NC(=O)NC3=
    O)C(=O)O; O=C1NC(C(=O)O)=C(C(=O)N1)CCc3c
    2cc(OC)ccc2ccc3    		 5-[2-(7-methoxynaphthalen-1-yl)ethyl]-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid
    40587
    W7G
    CHEMBL3991295
    ZINC000098209558    		 2 C14 H14 N2 O5 InChI=1S/C14H14N2O5/c1-21
    -10-5-3-2-4-8(10)6-7-9-11
    (13(18)19)15-14(20)16-12(
    9)17/h2-5H,6-7H2,1H3,(H,1
    8,19)(H2,15,16,17,20);
    JZYBTHRIIGVDDH-UHFFFAOYSA-N    		 COc1ccccc1CCC2=C(NC(=O)NC2=O)C(=O)O; O=C
    1NC(C(=O)O)=C(C(=O)N1)CCc2ccccc2OC; COc1
    ccccc1CCC2=C(NC(=O)NC2=O)C(O)=O    		 5-[2-(2-methoxyphenyl)ethyl]-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid
    40588
    W7H
    CHEMBL3991249
    ZINC000098209559    		 2 C17 H14 N2 O4 InChI=1S/C17H14N2O4/c20-1
    5-13(14(16(21)22)18-17(23
    )19-15)8-6-10-5-7-11-3-1-
    2-4-12(11)9-10/h1-5,7,9H,
    6,8H2,(H,21,22)(H2,18,19,
    20,23);
    KSYLGIQAFNZWOO-UHFFFAOYSA-N    		 O=C1NC(C(=O)O)=C(C(=O)N1)CCc3cc2ccccc2cc
    3; c1ccc2cc(ccc2c1)CCC3=C(NC(=O)NC3=O)C(
    =O)O; OC(=O)C1=C(CCc2ccc3ccccc3c2)C(=O)N
    C(=O)N1    		 5-[2-(naphthalen-2-yl)ethyl]-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid
    40589
    W7I
    CHEMBL3991403
    ZINC000098209560    		 2 C18 H16 N2 O5 InChI=1S/C18H16N2O5/c1-25
    -14-9-11-5-3-2-4-10(11)8-
    12(14)6-7-13-15(17(22)23)
    19-18(24)20-16(13)21/h2-5
    ,8-9H,6-7H2,1H3,(H,22,23)
    (H2,19,20,21,24);
    XMQLZAPUHKOJFS-UHFFFAOYSA-N    		 COc1cc2ccccc2cc1CCC3=C(NC(=O)NC3=O)C(=O)
    O; O=C1NC(C(=O)O)=C(C(=O)N1)CCc3cc2ccccc
    2cc3OC; COc1cc2ccccc2cc1CCC3=C(NC(=O)NC3
    =O)C(O)=O    		 5-[2-(3-methoxynaphthalen-2-yl)ethyl]-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid
    40590
    W7J
    CHEMBL3991052
    ZINC000098209561    		 2 C18 H14 N2 O6 InChI=1S/C18H14N2O6/c21-1
    5-13(14(17(24)25)19-18(26
    )20-15)6-2-9-1-3-11-8-12(
    16(22)23)5-4-10(11)7-9/h1
    ,3-5,7-8H,2,6H2,(H,22,23)
    (H,24,25)(H2,19,20,21,26);
    YHAXTIUEVFSNHJ-UHFFFAOYSA-N    		 OC(=O)C1=C(CCc2ccc3cc(ccc3c2)C(O)=O)C(=O
    )NC(=O)N1; O=C1NC(C(=O)O)=C(C(=O)N1)CCc3
    cc2ccc(C(=O)O)cc2cc3; c1cc2cc(ccc2cc1CCC
    3=C(NC(=O)NC3=O)C(=O)O)C(=O)O    		 5-[2-(6-carboxynaphthalen-2-yl)ethyl]-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid
    40591
    W7K
    CHEMBL3991385
    ZINC000098209562    		 2 C19 H18 N2 O6 InChI=1S/C19H18N2O6/c1-26
    -13-5-3-10-7-11(15(27-2)9
    -12(10)8-13)4-6-14-16(18(
    23)24)20-19(25)21-17(14)2
    2/h3,5,7-9H,4,6H2,1-2H3,(
    H,23,24)(H2,20,21,22,25);
    ZWWHFNCLURKBGD-UHFFFAOYSA-N    		 O=C1NC(C(=O)O)=C(C(=O)N1)CCc3cc2ccc(OC)c
    c2cc3OC; COc1ccc2cc(CCC3=C(NC(=O)NC3=O)C
    (O)=O)c(OC)cc2c1; COc1ccc2cc(c(cc2c1)OC)
    CCC3=C(NC(=O)NC3=O)C(=O)O    		 5-[2-(3,6-dimethoxynaphthalen-2-yl)ethyl]-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid
    40592
    W7L
    CHEMBL3990284
    ZINC000098209563    		 2 C18 H16 N2 O5 InChI=1S/C18H16N2O5/c1-25
    -12-6-8-13-10(3-2-4-11(13
    )9-12)5-7-14-15(17(22)23)
    19-18(24)20-16(14)21/h2-4
    ,6,8-9H,5,7H2,1H3,(H,22,2
    3)(H2,19,20,21,24);
    CSSYHNZLIDJJBE-UHFFFAOYSA-N    		 O=C1NC(C(=O)O)=C(C(=O)N1)CCc3c2ccc(OC)cc
    2ccc3; COc1ccc2c(c1)cccc2CCC3=C(NC(=O)NC
    3=O)C(=O)O; COc1ccc2c(CCC3=C(NC(=O)NC3=O
    )C(O)=O)cccc2c1    		 5-[2-(6-methoxynaphthalen-1-yl)ethyl]-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid
    40593
    W7M
    CHEMBL3990080
    ZINC000098209564    		 2 C19 H16 N2 O6 InChI=1S/C19H16N2O6/c1-27
    -18(25)13-6-5-11-8-10(2-4
    -12(11)9-13)3-7-14-15(17(
    23)24)20-19(26)21-16(14)2
    2/h2,4-6,8-9H,3,7H2,1H3,(
    H,23,24)(H2,20,21,22,26);
    CSJUEBHIWIFLHU-UHFFFAOYSA-N    		 COC(=O)c1ccc2cc(ccc2c1)CCC3=C(NC(=O)NC3=
    O)C(=O)O; COC(=O)c1ccc2cc(CCC3=C(NC(=O)N
    C3=O)C(O)=O)ccc2c1; O=C1NC(C(=O)O)=C(C(=
    O)N1)CCc3cc2ccc(C(=O)OC)cc2cc3    		 5-{2-[6-(methoxycarbonyl)naphthalen-2-yl]ethyl}-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid
    40594
    W7N
    CHEMBL3990626
    ZINC000098209565    		 2 C20 H19 N3 O6 InChI=1S/C20H19N3O6/c24-8
    -7-21-17(25)14-5-4-12-9-1
    1(1-3-13(12)10-14)2-6-15-
    16(19(27)28)22-20(29)23-1
    8(15)26/h1,3-5,9-10,24H,2
    ,6-8H2,(H,21,25)(H,27,28)
    (H2,22,23,26,29);
    ZZSICYUMJCEEMH-UHFFFAOYSA-N    		 O=C1NC(C(=O)O)=C(C(=O)N1)CCc3cc2ccc(C(=O
    )NCCO)cc2cc3; OCCNC(=O)c1ccc2cc(CCC3=C(N
    C(=O)NC3=O)C(O)=O)ccc2c1; c1cc2cc(ccc2cc
    1CCC3=C(NC(=O)NC3=O)C(=O)O)C(=O)NCCO    		 5-(2-{6-[(2-hydroxyethyl)carbamoyl]naphthalen-2-yl}ethyl)-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid
    40595
    W7O
    CHEMBL3990355
    ZINC000098209566    		 2 C14 H12 N2 O6 InChI=1S/C14H12N2O6/c17-1
    1-9(10(13(20)21)15-14(22)
    16-11)5-4-7-2-1-3-8(6-7)1
    2(18)19/h1-3,6H,4-5H2,(H,
    18,19)(H,20,21)(H2,15,16,
    17,22);
    NEPNOJKMVGCINS-UHFFFAOYSA-N    		 c1cc(cc(c1)C(=O)O)CCC2=C(NC(=O)NC2=O)C(=
    O)O; OC(=O)C1=C(CCc2cccc(c2)C(O)=O)C(=O)
    NC(=O)N1; O=C1NC(C(=O)O)=C(C(=O)N1)CCc2c
    ccc(C(=O)O)c2    		 5-[2-(3-carboxyphenyl)ethyl]-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid
    40596
    W7P
    CHEMBL3990818
    ZINC000098209567    		 2 C14 H12 N2 O6 InChI=1S/C14H12N2O6/c17-1
    1-9(10(13(20)21)15-14(22)
    16-11)6-3-7-1-4-8(5-2-7)1
    2(18)19/h1-2,4-5H,3,6H2,(
    H,18,19)(H,20,21)(H2,15,1
    6,17,22);
    PNLOMGJPSAQPET-UHFFFAOYSA-N    		 O=C1NC(C(=O)O)=C(C(=O)N1)CCc2ccc(C(=O)O)
    cc2; c1cc(ccc1CCC2=C(NC(=O)NC2=O)C(=O)O)
    C(=O)O; OC(=O)C1=C(CCc2ccc(cc2)C(O)=O)C(
    =O)NC(=O)N1    		 5-[2-(4-carboxyphenyl)ethyl]-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid
    40597
    W7Q
    CHEMBL3990159
    ZINC000098209568    		 2 C20 H23 N3 O6 InChI=1S/C20H23N3O6/c1-20
    (2,3)29-19(28)23-9-8-12-1
    0-11(5-7-14(12)23)4-6-13-
    15(17(25)26)21-18(27)22-1
    6(13)24/h5,7,10H,4,6,8-9H
    2,1-3H3,(H,25,26)(H2,21,2
    2,24,27);
    LMLPIUXNXKWZHD-UHFFFAOYSA-N    		 O=C(O)C=1NC(=O)NC(=O)C=1CCc2cc3c(cc2)N(C
    (=O)OC(C)(C)C)CC3; CC(C)(C)OC(=O)N1CCc2c
    1ccc(c2)CCC3=C(NC(=O)NC3=O)C(=O)O; CC(C)
    (C)OC(=O)N1CCc2cc(CCC3=C(NC(=O)NC3=O)C(O
    )=O)ccc12    		 5-{2-[1-(tert-butoxycarbonyl)-2,3-dihydro-1H-indol-5-yl]ethyl}-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid
    40598
    W7R    		 1 C27 H27 N5 O3 InChI=1S/C27H27N5O3/c1-18
    -16-32(13-14-35-18)17-20-
    9-5-6-10-21(20)26(33)31-2
    5-27(34)29-23-15-28-12-11
    -22(23)24(30-25)19-7-3-2-
    4-8-19/h2-12,15,18,25H,13
    -14,16-17H2,1H3,(H,29,34)
    (H,31,33)/t18-,25+/m0/s1;
    JNGHRJXDWKEWQM-AVRWGWEMSA-N    		 C[C@H]1CN(CCO1)Cc2ccccc2C(=O)N[C@@H]3C(=
    O)Nc4cnccc4C(=N3)c5ccccc5; CC1CN(CCO1)Cc
    2ccccc2C(=O)NC3C(=O)Nc4cnccc4C(=N3)c5ccc
    cc5; C[C@H]1CN(CCO1)Cc2ccccc2C(=O)N[C@H]
    3N=C(c4ccccc4)c5ccncc5NC3=O; C[CH]1CN(CC
    O1)Cc2ccccc2C(=O)N[CH]3N=C(c4ccccc4)c5cc
    ncc5NC3=O    		 2-[[(2~{S})-2-methylmorpholin-4-yl]methyl]-~{N}-[(3~{S})-2-oxidanylidene-5-phenyl-1,3-dihydropyrido[3,4-e][1,4]diazepin-3-yl]benzamide
    40599
    W7S
    ZINC000000311783    		 1 C12 H11 N3 O InChI=1S/C12H11N3O/c16-12
    (11-9-13-6-7-14-11)15-8-1
    0-4-2-1-3-5-10/h1-7,9H,8H
    2,(H,15,16);
    LCEYIUAAVRLLIN-UHFFFAOYSA-N    		 O=C(NCc1ccccc1)c2cnccn2; c1ccc(cc1)CNC(=
    O)c2cnccn2; c2c(CNC(c1cnccn1)=O)cccc2    		 N-benzylpyrazine-2-carboxamide
    40600
    W7T
    ZINC000020251698    		 4 C10 H20 N2 O InChI=1S/C10H20N2O/c11-6-
    7-12-10(13)8-9-4-2-1-3-5-
    9/h9H,1-8,11H2,(H,12,13);
    KJMNNPQKALZUCE-UHFFFAOYSA-N    		 O=C(CC1CCCCC1)NCCN; NCCNC(=O)CC1CCCCC1;
    C1CCC(CC1)CC(=O)NCCN    		 N-(2-aminoethyl)-2-cyclohexylacetamide
    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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