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Ligand ID    Formula    InChI    InChIKey    SMILES    Ligand name     

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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
    12601
    A1ALR    		 1 C22 H25 N7 O2 S InChI=1S/C22H25N7O2S/c1-1
    3(2)20(15-5-4-14-6-7-26-3
    2(30,31)19(14)8-15)28-22-
    17-9-18(16-10-25-29(3)11-
    16)27-21(17)23-12-24-22/h
    4-5,8-13,20,26H,6-7H2,1-3
    H3,(H2,23,24,27,28)/t20-/
    m0/s1;
    QVUKXGBFXJCECS-FQEVSTJZSA-N    		 Cn1cc(cn1)c1cc2c([NH]1)ncnc2NC(c1ccc2CCN
    S(=O)(=O)c2c1)C(C)C; CC(C)C(c1ccc2c(c1)S
    (=O)(=O)NCC2)Nc3c4cc([nH]c4ncn3)c5cnn(c5
    )C; CC(C)[CH](Nc1ncnc2[nH]c(cc12)c3cnn(C
    )c3)c4ccc5CCN[S](=O)(=O)c5c4; CC(C)[C@@H
    ](c1ccc2c(c1)S(=O)(=O)NCC2)Nc3c4cc([nH]c
    4ncn3)c5cnn(c5)C; CC(C)[C@H](Nc1ncnc2[nH
    ]c(cc12)c3cnn(C)c3)c4ccc5CCN[S](=O)(=O)c
    5c4    		 7-[(1S)-2-methyl-1-{[(6M)-6-(1-methyl-1H-pyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino}propyl]-3,4-dihydro-1lambda~6~,2-benzothiazine-1,1(2H)-dione
    12602
    A1ALS    		 1 C14 H20 N4 S InChI=1S/C14H20N4S/c1-9(2
    )12(11-4-3-7-19-11)18-14-
    10-5-6-15-13(10)16-8-17-1
    4/h5-6,8-9,12,19H,3-4,7H2
    ,1-2H3,(H2,15,16,17,18)/t
    12-/m0/s1;
    CSWDEIWTSLDYRE-LBPRGKRZSA-N    		 CC(C)[CH](Nc1ncnc2[nH]ccc12)C3=[SH]CCC3;
    CC(C)[C@H](Nc1ncnc2[nH]ccc12)C3=[SH]CCC
    3; CC(C)C(C1=SCCC1)Nc2c3cc[nH]c3ncn2; CC
    (C)[C@@H](C1=SCCC1)Nc2c3cc[nH]c3ncn2; CC
    (C)C(Nc1ncnc2[NH]ccc12)C=1CCCS=1    		 N-[(1S)-1-(3,4-dihydro-2H-1lambda~4~-thiophen-5-yl)-2-methylpropyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
    12603
    A1ALT    		 1 C41 H43 Cl2 N5 O6 InChI=1S/C41H43Cl2N5O6/c1
    -20-15-25(16-21(2)35(20)4
    3)54-14-10-11-26-27-12-13
    -29(42)34(33-23(4)44-46(7
    )24(33)5)37(27)48-22(3)19
    -47(40(49)38(26)48)30-18-
    32(52-8)39(53-9)28-17-31(
    41(50)51)45(6)36(28)30/h1
    2-13,15-18,22H,10-11,14,1
    9H2,1-9H3,(H,50,51)/t22-/
    m1/s1;
    SWDOUSXHOCDXNI-JOCHJYFZSA-N    		 Cc1cc(cc(c1Cl)C)OCCCc2c3ccc(c(c3n4c2C(=O
    )N(CC4C)c5cc(c(c6c5n(c(c6)C(=O)O)C)OC)OC
    )c7c(nn(c7C)C)C)Cl; COc1cc(N2C[CH](C)n3c
    (C2=O)c(CCCOc4cc(C)c(Cl)c(C)c4)c5ccc(Cl)
    c(c35)c6c(C)nn(C)c6C)c7n(C)c(cc7c1OC)C(O
    )=O; Cc1cc(cc(c1Cl)C)OCCCc2c3ccc(c(c3n4c
    2C(=O)N(C[C@H]4C)c5cc(c(c6c5n(c(c6)C(=O)
    O)C)OC)OC)c7c(nn(c7C)C)C)Cl; Cc1nn(C)c(C
    )c1c1c(Cl)ccc2c1n1C(C)CN(c3cc(OC)c(OC)c4
    cc(C(=O)O)n(C)c43)C(=O)c1c2CCCOc1cc(C)c(
    Cl)c(C)c1; COc1cc(N2C[C@@H](C)n3c(C2=O)c
    (CCCOc4cc(C)c(Cl)c(C)c4)c5ccc(Cl)c(c35)c
    6c(C)nn(C)c6C)c7n(C)c(cc7c1OC)C(O)=O    		 7-[(4R,5S,6P)-7-chloro-10-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-4-methyl-1-oxo-6-(1,3,5-trimethyl-1H-pyrazol-4-yl)-3,4-dihydropyrazino[1,2-a]indol-2(1H)-yl]-4,5-dimethoxy-1-methyl-1H-indole-2-carboxylic acid
    12604
    A1ALY    		 1 C11 H14 F2 N4 InChI=1S/C11H14F2N4/c1-6(
    2)8(9(12)13)17-11-7-3-4-1
    4-10(7)15-5-16-11/h3-6,8-
    9H,1-2H3,(H2,14,15,16,17)
    /t8-/m1/s1;
    GXLCUYJXVMTDDX-MRVPVSSYSA-N    		 CC(C)[C@H](C(F)F)Nc1c2cc[nH]c2ncn1; CC(C
    )C(C(F)F)Nc1c2cc[nH]c2ncn1; CC(C)[C@@H](
    Nc1ncnc2[nH]ccc12)C(F)F; CC(C)C(Nc1ncnc2
    [NH]ccc21)C(F)F; CC(C)[CH](Nc1ncnc2[nH]c
    cc12)C(F)F    		 N-[(2R)-1,1-difluoro-3-methylbutan-2-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
    12605
    A1AM0    		 1 C10 H14 N2 O3 InChI=1S/C10H14N2O3/c1-7-
    4-9(15-12-7)10(13)11-5-8-
    2-3-14-6-8/h4,8H,2-3,5-6H
    2,1H3,(H,11,13)/t8-/m1/s1;
    VMYFKAZPRAZUQC-MRVPVSSYSA-N    		 O=C(NCC1CCOC1)c1cc(C)no1; Cc1cc(on1)C(=O
    )NCC2CCOC2; Cc1cc(on1)C(=O)NC[CH]2CCOC2;
    Cc1cc(on1)C(=O)NC[C@H]2CCOC2    		 3-methyl-N-{[(3R)-oxolan-3-yl]methyl}-1,2-oxazole-5-carboxamide
    12606
    A1AM1    		 1 C10 H16 N4 O InChI=1S/C10H16N4O/c1-2-1
    0(15)11-7-9-13-12-8-5-3-4
    -6-14(8)9/h2-7H2,1H3,(H,1
    1,15);
    IOOTXFHTMOUUHM-UHFFFAOYSA-N    		 CCC(=O)NCc1nnc2n1CCCC2; CCC(=O)NCc1nnc2C
    CCCn12    		 N-{[(4R)-5,6,7,8-tetrahydro[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl}propanamide
    12607
    A1AM3    		 1 C11 H13 N3 InChI=1S/C11H13N3/c1-14-8
    -7-11(13-14)12-9-10-5-3-2
    -4-6-10/h2-8H,9H2,1H3,(H,
    12,13);
    SNURKZHBZPONJX-UHFFFAOYSA-N    		 Cn1ccc(NCc2ccccc2)n1; Cn1ccc(n1)NCc2cccc
    c2    		 N-benzyl-1-methyl-1H-pyrazol-3-amine
    12608
    A1AM4    		 3 C8 H10 N2 O S InChI=1S/C8H10N2OS/c1-11-
    7-5-3-2-4-6(7)10-8(9)12/h
    2-5H,1H3,(H3,9,10,12);
    HXCHZMHFZXNFIX-UHFFFAOYSA-N    		 COc1ccccc1NC(N)=S; COc1ccccc1NC(=S)N N-(2-methoxyphenyl)thiourea
    12609
    A1AM5    		 1 C9 H10 F3 N InChI=1S/C9H10F3N/c1-13-6
    -7-2-4-8(5-3-7)9(10,11)12
    /h2-5,13H,6H2,1H3;
    YMSMEZAYZIYFGA-UHFFFAOYSA-N    		 CNCc1ccc(cc1)C(F)(F)F N-methyl-1-[4-(trifluoromethyl)phenyl]methanamine
    12610
    A1AM6    		 1 C11 H18 N4 InChI=1S/C11H18N4/c1-10(2
    )14-6-8-15(9-7-14)11-12-4
    -3-5-13-11/h3-5,10H,6-9H2
    ,1-2H3;
    JMSBGUKOMZSBMF-UHFFFAOYSA-N    		 CC(C)N1CCN(CC1)c2ncccn2; CC(C)N1CCN(CC1)
    c1ncccn1    		 2-[4-(propan-2-yl)piperazin-1-yl]pyrimidine
    12611
    A1AM7    		 3 C6 H8 N2 O2 InChI=1S/C6H8N2O2/c9-4-3-
    8-5-7-2-1-6(8)10/h1-2,5,9
    H,3-4H2;
    HFZYCRPBIIVEAW-UHFFFAOYSA-N    		 OCCN1C=NC=CC1=O; C1=CN=CN(C1=O)CCO 3-(2-hydroxyethyl)pyrimidin-4(3H)-one
    12612
    A1AM8    		 2 C7 H8 N2 O2 InChI=1S/C7H8N2O2/c1-11-7
    (10)5-2-3-9-4-6(5)8/h2-4H
    ,8H2,1H3;
    XLQIGLBALJNHKR-UHFFFAOYSA-N    		 Nc1cnccc1C(=O)OC; COC(=O)c1ccncc1N methyl 3-aminopyridine-4-carboxylate
    12613
    A1AM9    		 2 C11 H12 F N O2 InChI=1S/C11H12FNO2/c1-13
    -6-5-10(11(13)14)15-9-4-2
    -3-8(12)7-9/h2-4,7,10H,5-
    6H2,1H3/t10-/m1/s1;
    JWLJWMCLUCDWSD-SNVBAGLBSA-N    		 CN1CC[C@@H](Oc2cccc(F)c2)C1=O; CN1CC[C@H
    ](C1=O)Oc2cccc(c2)F; CN1CCC(Oc2cc(F)ccc2
    )C1=O; CN1CCC(C1=O)Oc2cccc(c2)F; CN1CC[C
    H](Oc2cccc(F)c2)C1=O    		 (3R)-3-(3-fluorophenoxy)-1-methylpyrrolidin-2-one
    12614
    A1AMD    		 2 C22 H22 N8 O2 InChI=1S/C22H22N8O2/c1-12
    (2)19(15-4-5-18-22(28-15)
    32-7-6-31-18)29-21-13-8-1
    6(27-20(13)24-11-25-21)14
    -10-26-30(3)17(14)9-23/h4
    -5,8,10-12,19H,6-7H2,1-3H
    3,(H2,24,25,27,29)/t19-/m
    0/s1;
    TVKAXNHJIVHZSG-IBGZPJMESA-N    		 CC(C)C(c1ccc2c(n1)OCCO2)Nc3c4cc([nH]c4nc
    n3)c5cnn(c5C#N)C; CC(C)[C@@H](c1ccc2c(n1
    )OCCO2)Nc3c4cc([nH]c4ncn3)c5cnn(c5C#N)C;
    N#Cc1n(C)ncc1c1cc2c([NH]1)ncnc2NC(c1ccc
    2OCCOc2n1)C(C)C; CC(C)[CH](Nc1ncnc2[nH]c
    (cc12)c3cnn(C)c3C#N)c4ccc5OCCOc5n4; CC(C
    )[C@H](Nc1ncnc2[nH]c(cc12)c3cnn(C)c3C#N)
    c4ccc5OCCOc5n4    		 (4M)-4-(4-{[(1R)-1-(2,3-dihydro[1,4]dioxino[2,3-b]pyridin-6-yl)-2-methylpropyl]amino}-7H-pyrrolo[2,3-d]pyrimidin-6-yl)-1-methyl-1H-pyrazole-5-carbonitrile
    12615
    A1AME    		 2 C22 H27 N5 O3 S InChI=1S/C22H27N5O3S/c1-4
    -23-22(28)17-11-16-20(26-
    17)24-12-25-21(16)27-19(1
    3(2)3)15-8-7-14-6-5-9-31(
    29,30)18(14)10-15/h7-8,10
    -13,19H,4-6,9H2,1-3H3,(H,
    23,28)(H2,24,25,26,27)/t1
    9-/m0/s1;
    SRSXSDDZUYKSCU-IBGZPJMESA-N    		 CCNC(=O)c1[nH]c2ncnc(N[CH](C(C)C)c3ccc4C
    CC[S](=O)(=O)c4c3)c2c1; CCNC(=O)c1cc2c([
    nH]1)ncnc2N[C@H](c3ccc4c(c3)S(=O)(=O)CCC
    4)C(C)C; CCNC(=O)c1cc2c([NH]1)ncnc2NC(c1
    ccc2CCCS(=O)(=O)c2c1)C(C)C; CCNC(=O)c1[n
    H]c2ncnc(N[C@@H](C(C)C)c3ccc4CCC[S](=O)(
    =O)c4c3)c2c1; CCNC(=O)c1cc2c([nH]1)ncnc2
    NC(c3ccc4c(c3)S(=O)(=O)CCC4)C(C)C    		 4-{[(1R)-1-(1,1-dioxo-1,2,3,4-tetrahydro-1lambda~6~-benzothiopyran-7-yl)-2-methylpropyl]amino}-N-ethyl-7H-pyrrolo[2,3-d]pyrimidine-6-carboxamide
    12616
    A1AMF    		 2 C21 H25 N5 O3 S InChI=1S/C21H25N5O3S/c1-1
    2(2)18(14-7-6-13-5-4-8-30
    (28,29)16(13)9-14)26-20-1
    7-15(21(27)22-3)10-23-19(
    17)24-11-25-20/h6-7,9-12,
    18H,4-5,8H2,1-3H3,(H,22,2
    7)(H2,23,24,25,26)/t18-/m
    0/s1;
    LMYQGHQMPJKOQI-SFHVURJKSA-N    		 CNC(=O)c1c[NH]c2ncnc(NC(c3ccc4CCCS(=O)(=
    O)c4c3)C(C)C)c12; CNC(=O)c1c[nH]c2ncnc(N
    [C@@H](C(C)C)c3ccc4CCC[S](=O)(=O)c4c3)c1
    2; CC(C)[C@@H](c1ccc2c(c1)S(=O)(=O)CCC2)
    Nc3c4c(c[nH]c4ncn3)C(=O)NC; CNC(=O)c1c[n
    H]c2ncnc(N[CH](C(C)C)c3ccc4CCC[S](=O)(=O
    )c4c3)c12; CC(C)C(c1ccc2c(c1)S(=O)(=O)CC
    C2)Nc3c4c(c[nH]c4ncn3)C(=O)NC    		 4-{[(1R)-1-(1,1-dioxo-1,2,3,4-tetrahydro-1lambda~6~-benzothiopyran-7-yl)-2-methylpropyl]amino}-N-methyl-7H-pyrrolo[2,3-d]pyrimidine-5-carboxamide
    12617
    A1AMG    		 2 C23 H27 N5 O3 S InChI=1S/C23H27N5O3S/c1-1
    3(2)20(15-6-5-14-4-3-9-32
    (30,31)18(14)10-15)28-22-
    19-17(23(29)27-16-7-8-16)
    11-24-21(19)25-12-26-22/h
    5-6,10-13,16,20H,3-4,7-9H
    2,1-2H3,(H,27,29)(H2,24,2
    5,26,28)/t20-/m0/s1;
    FGTMEWMCYMGHFR-FQEVSTJZSA-N    		 CC(C)[C@H](Nc1ncnc2[nH]cc(C(=O)NC3CC3)c1
    2)c4ccc5CCC[S](=O)(=O)c5c4; CC(C)[CH](Nc
    1ncnc2[nH]cc(C(=O)NC3CC3)c12)c4ccc5CCC[S
    ](=O)(=O)c5c4; CC(C)C(Nc1ncnc2[NH]cc(C(=
    O)NC3CC3)c21)c1ccc2CCCS(=O)(=O)c2c1; CC(
    C)[C@@H](c1ccc2c(c1)S(=O)(=O)CCC2)Nc3c4c
    (c[nH]c4ncn3)C(=O)NC5CC5; CC(C)C(c1ccc2c
    (c1)S(=O)(=O)CCC2)Nc3c4c(c[nH]c4ncn3)C(=
    O)NC5CC5    		 N-cyclopropyl-4-{[(1R)-1-(1,1-dioxo-1,2,3,4-tetrahydro-1lambda~6~-benzothiopyran-7-yl)-2-methylpropyl]amino}-7H-pyrrolo[2,3-d]pyrimidine-5-carboxamide
    12618
    A1AMI    		 2 C18 H22 N4 O2 S InChI=1S/C18H22N4O2S/c1-1
    1(2)16(22-18-13-5-6-19-17
    (13)20-10-21-18)12-3-4-14
    -15(9-12)25(23)8-7-24-14/
    h3-4,9-11,16H,5-8H2,1-2H3
    ,(H2,19,20,21,22)/t16?,25
    -/m0/s1;
    FJVNBBKEGGOLRS-JIKORUOASA-N    		 CC(C)[C@H](Nc1ncnc2NCCc12)c3ccc4OCC[S@](
    =O)c4c3; CC(C)[C@@H](c1ccc2c(c1)[S@@](=O
    )CCO2)Nc3c4c(ncn3)NCC4; CC(C)[CH](Nc1ncn
    c2NCCc12)c3ccc4OCC[S](=O)c4c3; CC(C)C(c1
    ccc2c(c1)S(=O)CCO2)Nc3c4c(ncn3)NCC4; CC(
    C)C(Nc1ncnc2NCCc21)c1ccc2OCCS(=O)c2c1    		 (4S)-6-{(1S)-1-[(6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-2-methylpropyl}-2,3-dihydro-4H-1,4lambda~4~-benzoxathiin-4-one
    12619
    A1AMJ    		 2 C22 H25 N7 O2 InChI=1S/C22H25N7O2/c1-5-
    23-21(30)17-9-15-19(27-17
    )24-10-25-20(15)28-18(12(
    2)3)13-6-7-16-14(8-13)22(
    31)29(4)11-26-16/h6-12,18
    H,5H2,1-4H3,(H,23,30)(H2,
    24,25,27,28)/t18-/m0/s1;
    QSOWSMQWVSSXPN-SFHVURJKSA-N    		 CCNC(=O)c1cc2c([nH]1)ncnc2NC(c3ccc4c(c3)
    C(=O)N(C=N4)C)C(C)C; CCNC(=O)c1cc2c([NH]
    1)ncnc2NC(c1ccc2N=CN(C)C(=O)c2c1)C(C)C;
    CCNC(=O)c1cc2c([nH]1)ncnc2N[C@H](c3ccc4c
    (c3)C(=O)N(C=N4)C)C(C)C; CCNC(=O)c1[nH]c
    2ncnc(N[C@@H](C(C)C)c3ccc4N=CN(C)C(=O)c4
    c3)c2c1; CCNC(=O)c1[nH]c2ncnc(N[CH](C(C)
    C)c3ccc4N=CN(C)C(=O)c4c3)c2c1    		 N-ethyl-4-{[(1S)-2-methyl-1-(3-methyl-4-oxo-3,4-dihydroquinazolin-6-yl)propyl]amino}-7H-pyrrolo[2,3-d]pyrimidine-6-carboxamide
    12620
    A1AMK    		 1 C21 H25 N5 O4 S InChI=1S/C21H25N5O4S/c1-4
    -22-21(27)15-10-14-19(25-
    15)23-11-24-20(14)26-18(1
    2(2)3)13-5-6-16-17(9-13)3
    1(28,29)8-7-30-16/h5-6,9-
    12,18H,4,7-8H2,1-3H3,(H,2
    2,27)(H2,23,24,25,26)/t18
    -/m1/s1;
    DVKLXYXMGYYPLI-GOSISDBHSA-N    		 CCNC(=O)c1[nH]c2ncnc(N[C@@H](C(C)C)c3ccc
    4OCC[S](=O)(=O)c4c3)c2c1; CCNC(=O)c1cc2c
    ([nH]1)ncnc2NC(c3ccc4c(c3)S(=O)(=O)CCO4)
    C(C)C; CCNC(=O)c1[nH]c2ncnc(N[CH](C(C)C)
    c3ccc4OCC[S](=O)(=O)c4c3)c2c1; CCNC(=O)c
    1cc2c([NH]1)ncnc2NC(c1ccc2OCCS(=O)(=O)c2
    c1)C(C)C; CCNC(=O)c1cc2c([nH]1)ncnc2N[C@
    H](c3ccc4c(c3)S(=O)(=O)CCO4)C(C)C    		 4-{[(1R)-1-(4,4-dioxo-3,4-dihydro-2H-1,4lambda~6~-benzoxathiin-6-yl)-2-methylpropyl]amino}-N-ethyl-7H-pyrrolo[2,3-d]pyrimidine-6-carboxamide
    12621
    A1AML    		 2 C18 H20 N4 O3 S InChI=1S/C18H20N4O3S/c1-1
    1(2)16(22-18-13-5-6-19-17
    (13)20-10-21-18)12-3-4-14
    -15(9-12)26(23,24)8-7-25-
    14/h3-6,9-11,16H,7-8H2,1-
    2H3,(H2,19,20,21,22)/t16-
    /m0/s1;
    CZXKHZZOXXFNSF-INIZCTEOSA-N    		 CC(C)C(c1ccc2c(c1)S(=O)(=O)CCO2)Nc3c4cc[
    nH]c4ncn3; CC(C)[CH](Nc1ncnc2[nH]ccc12)c
    3ccc4OCC[S](=O)(=O)c4c3; CC(C)[C@@H](c1c
    cc2c(c1)S(=O)(=O)CCO2)Nc3c4cc[nH]c4ncn3;
    CC(C)[C@H](Nc1ncnc2[nH]ccc12)c3ccc4OCC[
    S](=O)(=O)c4c3; CC(C)C(Nc1ncnc2[NH]ccc21
    )c1ccc2OCCS(=O)(=O)c2c1    		 6-{(1S)-2-methyl-1-[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]propyl}-2,3-dihydro-4H-1,4lambda~6~-benzoxathiine-4,4-dione
    12622
    A1AMP    		 1 C21 H26 N6 O3 S InChI=1S/C21H26N6O3S/c1-4
    -22-21(28)16-10-15-19(26-
    16)23-11-24-20(15)27-18(1
    2(2)3)14-6-5-13-7-8-25-31
    (29,30)17(13)9-14/h5-6,9-
    12,18,25H,4,7-8H2,1-3H3,(
    H,22,28)(H2,23,24,26,27)/
    t18-/m0/s1;
    YEZOZCAEAOEUES-SFHVURJKSA-N    		 CCNC(=O)c1cc2c([nH]1)ncnc2N[C@H](c3ccc4c
    (c3)S(=O)(=O)NCC4)C(C)C; CCNC(=O)c1[nH]c
    2ncnc(N[CH](C(C)C)c3ccc4CCN[S](=O)(=O)c4
    c3)c2c1; CCNC(=O)c1[nH]c2ncnc(N[C@@H](C(
    C)C)c3ccc4CCN[S](=O)(=O)c4c3)c2c1; CCNC(
    =O)c1cc2c([nH]1)ncnc2NC(c3ccc4c(c3)S(=O)
    (=O)NCC4)C(C)C; CCNC(=O)c1cc2c([NH]1)ncn
    c2NC(c1ccc2CCNS(=O)(=O)c2c1)C(C)C    		 4-{[(1S)-1-(1,1-dioxo-1,2,3,4-tetrahydro-1lambda~6~,2-benzothiazin-7-yl)-2-methylpropyl]amino}-N-ethyl-7H-pyrrolo[2,3-d]pyrimidine-6-carboxamide
    12623
    A1AMQ    		 2 C22 H25 N5 O3 S InChI=1S/C22H25N5O3S/c1-2
    -23-22(28)17-11-16-20(26-
    17)24-12-25-21(16)27-19(1
    4-6-7-14)15-8-5-13-4-3-9-
    31(29,30)18(13)10-15/h5,8
    ,10-12,14,19H,2-4,6-7,9H2
    ,1H3,(H,23,28)(H2,24,25,2
    6,27)/t19-/m0/s1;
    KIBMZTJZRSOFFA-IBGZPJMESA-N    		 CCNC(=O)c1cc2c([NH]1)ncnc2NC(c1ccc2CCCS(
    =O)(=O)c2c1)C1CC1; CCNC(=O)c1[nH]c2ncnc(
    N[C@@H](C3CC3)c4ccc5CCC[S](=O)(=O)c5c4)c
    2c1; CCNC(=O)c1cc2c([nH]1)ncnc2NC(c3ccc4
    c(c3)S(=O)(=O)CCC4)C5CC5; CCNC(=O)c1[nH]
    c2ncnc(N[CH](C3CC3)c4ccc5CCC[S](=O)(=O)c
    5c4)c2c1; CCNC(=O)c1cc2c([nH]1)ncnc2N[C@
    H](c3ccc4c(c3)S(=O)(=O)CCC4)C5CC5    		 4-{[(S)-cyclopropyl(1,1-dioxo-1,2,3,4-tetrahydro-1lambda~6~-benzothiopyran-7-yl)methyl]amino}-N-ethyl-7H-pyrrolo[2,3-d]pyrimidine-6-carboxamide
    12624
    A1AMR    		 2 C24 H27 N7 O3 S InChI=1S/C24H27N7O3S/c1-1
    4(2)22(16-6-5-15-4-3-7-35
    (33,34)20(15)8-16)30-24-1
    8-9-19(29-23(18)26-13-27-
    24)17-10-28-31(11-17)12-2
    1(25)32/h5-6,8-11,13-14,2
    2H,3-4,7,12H2,1-2H3,(H2,2
    5,32)(H2,26,27,29,30);
    LDPYAKYDXGPUOB-UHFFFAOYSA-N    		 CC(C)[C@@H](c1ccc2c(c1)S(=O)(=O)CCC2)Nc3
    c4cc([nH]c4ncn3)c5cnn(c5)CC(=O)N; CC(C)[
    C@H](Nc1ncnc2[nH]c(cc12)c3cnn(CC(N)=O)c3
    )c4ccc5CCC[S](=O)(=O)c5c4; CC(C)[CH](Nc1
    ncnc2[nH]c(cc12)c3cnn(CC(N)=O)c3)c4ccc5C
    CC[S](=O)(=O)c5c4; NC(=O)Cn1cc(cn1)c1cc2
    c([NH]1)ncnc2NC(c1ccc2CCCS(=O)(=O)c2c1)C
    (C)C; CC(C)C(c1ccc2c(c1)S(=O)(=O)CCC2)Nc
    3c4cc([nH]c4ncn3)c5cnn(c5)CC(=O)N    		 2-[(4P)-4-(4-{[(1S)-1-(1,1-dioxo-1,2,3,4-tetrahydro-1lambda~6~-benzothiopyran-7-yl)-2-methylpropyl]amino}-7H-pyrrolo[2,3-d]pyrimidin-6-yl)-1H-pyrazol-1-yl]acetamide
    12625
    A1AMS    		 2 C26 H26 N6 O2 S InChI=1S/C26H26N6O2S/c1-1
    6(2)24(18-6-5-17-4-3-9-35
    (33,34)23(17)10-18)31-26-
    21-11-22(30-25(21)28-14-2
    9-26)19-7-8-20-12-27-15-3
    2(20)13-19/h5-8,10-16,24H
    ,3-4,9H2,1-2H3,(H2,28,29,
    30,31)/t24-/m0/s1;
    SFTQLUJYJDDIEI-DEOSSOPVSA-N    		 CC(C)C(Nc1ncnc2[NH]c(cc21)c1ccc2cncn2c1)
    c1ccc2CCCS(=O)(=O)c2c1; CC(C)[C@@H](c1cc
    c2c(c1)S(=O)(=O)CCC2)Nc3c4cc([nH]c4ncn3)
    c5ccc6cncn6c5; CC(C)C(c1ccc2c(c1)S(=O)(=
    O)CCC2)Nc3c4cc([nH]c4ncn3)c5ccc6cncn6c5;
    CC(C)[CH](Nc1ncnc2[nH]c(cc12)c3ccc4cncn
    4c3)c5ccc6CCC[S](=O)(=O)c6c5; CC(C)[C@H]
    (Nc1ncnc2[nH]c(cc12)c3ccc4cncn4c3)c5ccc6
    CCC[S](=O)(=O)c6c5    		 7-[(1R)-1-({(6M)-6-[(4R)-imidazo[1,5-a]pyridin-6-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl}amino)-2-methylpropyl]-3,4-dihydro-1lambda~6~-benzothiopyran-1,1(2H)-dione
    12626
    A1AMT    		 1 C18 H21 N5 O2 S InChI=1S/C18H21N5O2S/c1-1
    1(2)15(23-18-16-17(20-9-1
    9-16)21-10-22-18)13-6-5-1
    2-4-3-7-26(24,25)14(12)8-
    13/h5-6,8-11,15H,3-4,7H2,
    1-2H3,(H2,19,20,21,22,23)
    /t15-/m0/s1;
    AFWXUUKRKMPOIZ-HNNXBMFYSA-N    		 CC(C)[C@@H](c1ccc2c(c1)S(=O)(=O)CCC2)Nc3
    c4c([nH]cn4)ncn3; CC(C)[CH](Nc1ncnc2[nH]
    cnc12)c3ccc4CCC[S](=O)(=O)c4c3; CC(C)[C@
    H](Nc1ncnc2[nH]cnc12)c3ccc4CCC[S](=O)(=O
    )c4c3; CC(C)C(c1ccc2c(c1)S(=O)(=O)CCC2)N
    c3c4c([nH]cn4)ncn3; CC(C)C(Nc1ncnc2[NH]c
    nc21)c1ccc2CCCS(=O)(=O)c2c1    		 7-{(1S)-2-methyl-1-[(9H-purin-6-yl)amino]propyl}-3,4-dihydro-1lambda~6~-benzothiopyran-1,1(2H)-dione
    12627
    A1AMU    		 1 C17 H15 Br N4 O3 InChI=1S/C17H15BrN4O3/c1-
    9(17(24)25)13(10-2-4-11(1
    8)5-3-10)22-16(23)14-12-6
    -7-19-15(12)21-8-20-14/h2
    -9,13H,1H3,(H,22,23)(H,24
    ,25)(H,19,20,21)/t9-,13-/
    m0/s1;
    BBYUVETWVSEHPK-ZANVPECISA-N    		 CC(C(c1ccc(cc1)Br)NC(=O)c2c3cc[nH]c3ncn2
    )C(=O)O; C[C@@H]([C@@H](NC(=O)c1ncnc2[nH
    ]ccc12)c3ccc(Br)cc3)C(O)=O; O=C(O)C(C)C(
    NC(=O)c1ncnc2[NH]ccc12)c1ccc(Br)cc1; C[C
    @@H]([C@H](c1ccc(cc1)Br)NC(=O)c2c3cc[nH]
    c3ncn2)C(=O)O; C[CH]([CH](NC(=O)c1ncnc2[
    nH]ccc12)c3ccc(Br)cc3)C(O)=O    		 (2S,3S)-3-(4-bromophenyl)-2-methyl-3-[(7H-pyrrolo[2,3-d]pyrimidine-4-carbonyl)amino]propanoic acid
    12628
    A1AMV    		 2 C18 H23 N7 O InChI=1S/C18H23N7O/c1-4-2
    0-18(26)13-8-12-16(24-13)
    22-9-23-17(12)25-15(10(2)
    3)11-5-6-21-14(19)7-11/h5
    -10,15H,4H2,1-3H3,(H2,19,
    21)(H,20,26)(H2,22,23,24,
    25)/t15-/m0/s1;
    MUAFTXQYDRWOBC-HNNXBMFYSA-N    		 CCNC(=O)c1cc2c([nH]1)ncnc2NC(c3ccnc(c3)N
    )C(C)C; Nc1nccc(c1)C(Nc1ncnc2[NH]c(cc21)
    C(=O)NCC)C(C)C; CCNC(=O)c1[nH]c2ncnc(N[C
    H](C(C)C)c3ccnc(N)c3)c2c1; CCNC(=O)c1cc2
    c([nH]1)ncnc2N[C@H](c3ccnc(c3)N)C(C)C; C
    CNC(=O)c1[nH]c2ncnc(N[C@@H](C(C)C)c3ccnc
    (N)c3)c2c1    		 4-{[(1S)-1-(2-aminopyridin-4-yl)-2-methylpropyl]amino}-N-ethyl-7H-pyrrolo[2,3-d]pyrimidine-6-carboxamide
    12629
    A1AMW    		 1 C25 H27 N5 O3 S InChI=1S/C25H27N5O3S/c1-1
    5(2)23(18-7-6-16-5-4-10-3
    4(32,33)21(16)11-18)29-25
    -19-13-20(28-24(19)26-14-
    27-25)17-8-9-30(3)22(31)1
    2-17/h6-9,11-15,23H,4-5,1
    0H2,1-3H3,(H2,26,27,28,29
    )/t23-/m1/s1;
    BRVOBKORRXYCQP-HSZRJFAPSA-N    		 CC(C)[C@H](Nc1ncnc2[nH]c(cc12)C3=CC(=O)N
    (C)C=C3)c4ccc5CCC[S](=O)(=O)c5c4; CC(C)C
    (c1ccc2c(c1)S(=O)(=O)CCC2)Nc3c4cc([nH]c4
    ncn3)C5=CC(=O)N(C=C5)C; CC(C)[C@@H](c1cc
    c2c(c1)S(=O)(=O)CCC2)Nc3c4cc([nH]c4ncn3)
    C5=CC(=O)N(C=C5)C; O=C1C=C(C=CN1C)c1cc2c
    ([NH]1)ncnc2NC(c1ccc2CCCS(=O)(=O)c2c1)C(
    C)C; CC(C)[CH](Nc1ncnc2[nH]c(cc12)C3=CC(
    =O)N(C)C=C3)c4ccc5CCC[S](=O)(=O)c5c4    		 7-[(1R)-2-methyl-1-{[(6M)-6-(1-methyl-2-oxo-1,2-dihydropyridin-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino}propyl]-3,4-dihydro-1lambda~6~-benzothiopyran-1,1(2H)-dione
    12630
    A1AMX    		 1 C8 H18 N2 O3 S InChI=1S/C8H18N2O3S/c1-4-
    8-7-10(5-6-13-8)14(11,12)
    9(2)3/h8H,4-7H2,1-3H3/t8-
    /m1/s1;
    YVFXOSQSQHCMKO-MRVPVSSYSA-N    		 CC[C@@H]1CN(CCO1)S(=O)(=O)N(C)C; O=S(=O)
    (N1CC(CC)OCC1)N(C)C; CC[CH]1CN(CCO1)[S](
    =O)(=O)N(C)C; CC[C@@H]1CN(CCO1)[S](=O)(=
    O)N(C)C; CCC1CN(CCO1)S(=O)(=O)N(C)C    		 (2R)-2-ethyl-N,N-dimethylmorpholine-4-sulfonamide
    12631
    A1AMY    		 1 C12 H16 F N O InChI=1S/C12H16FNO/c13-12
    -4-2-1-3-10(12)9-14-11-5-
    7-15-8-6-11/h1-4,11,14H,5
    -9H2;
    VJDVDWXYFZNXLH-UHFFFAOYSA-N    		 Fc1ccccc1CNC2CCOCC2; Fc1ccccc1CNC1CCOCC1
    ; c1ccc(c(c1)CNC2CCOCC2)F    		 N-[(2-fluorophenyl)methyl]oxan-4-amine
    12632
    A1AMZ    		 1 C6 H6 N4 O2 S InChI=1S/C6H6N4O2S/c7-13(
    11,12)6-4-8-5-2-1-3-9-10(
    5)6/h1-4H,(H2,7,11,12);
    BZFKHPWXOXGGCH-UHFFFAOYSA-N    		 c1cc2ncc(n2nc1)S(=O)(=O)N; N[S](=O)(=O)c
    1cnc2cccnn12; NS(=O)(=O)c1cnc2cccnn12    		 (4R)-imidazo[1,2-b]pyridazine-3-sulfonamide
    12633
    A1AN0    		 1 C19 H21 Br N4 O2 S InChI=1S/C19H21BrN4O2S/c1
    -11(2)17(24-19-14-9-16(20
    )23-18(14)21-10-22-19)13-
    6-5-12-4-3-7-27(25,26)15(
    12)8-13/h5-6,8-11,17H,3-4
    ,7H2,1-2H3,(H2,21,22,23,2
    4)/t17-/m1/s1;
    VAONVVNMXRCJSV-QGZVFWFLSA-N    		 CC(C)C(c1ccc2c(c1)S(=O)(=O)CCC2)Nc3c4cc(
    [nH]c4ncn3)Br; CC(C)[C@H](Nc1ncnc2[nH]c(
    Br)cc12)c3ccc4CCC[S](=O)(=O)c4c3; CC(C)[
    C@@H](c1ccc2c(c1)S(=O)(=O)CCC2)Nc3c4cc([
    nH]c4ncn3)Br; CC(C)C(Nc1ncnc2[NH]c(Br)cc
    21)c1ccc2CCCS(=O)(=O)c2c1; CC(C)[CH](Nc1
    ncnc2[nH]c(Br)cc12)c3ccc4CCC[S](=O)(=O)c
    4c3    		 7-{(1R)-1-[(6-bromo-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-2-methylpropyl}-3,4-dihydro-1lambda~6~-benzothiopyran-1,1(2H)-dione
    12634
    A1AN2    		 1 C23 H25 N7 O2 S InChI=1S/C23H25N7O2S/c1-1
    3(2)20(15-6-5-14-4-3-7-33
    (31,32)19(14)8-15)30-22-1
    7-9-18(29-21(17)27-12-28-
    22)16-10-25-23(24)26-11-1
    6/h5-6,8-13,20H,3-4,7H2,1
    -2H3,(H2,24,25,26)(H2,27,
    28,29,30)/t20-/m1/s1;
    JKDWQUINMIAHPJ-HXUWFJFHSA-N    		 CC(C)[C@H](Nc1ncnc2[nH]c(cc12)c3cnc(N)nc
    3)c4ccc5CCC[S](=O)(=O)c5c4; CC(C)[C@@H](
    c1ccc2c(c1)S(=O)(=O)CCC2)Nc3c4cc([nH]c4n
    cn3)c5cnc(nc5)N; Nc1ncc(cn1)c1cc2c([NH]1
    )ncnc2NC(c1ccc2CCCS(=O)(=O)c2c1)C(C)C; C
    C(C)C(c1ccc2c(c1)S(=O)(=O)CCC2)Nc3c4cc([
    nH]c4ncn3)c5cnc(nc5)N; CC(C)[CH](Nc1ncnc
    2[nH]c(cc12)c3cnc(N)nc3)c4ccc5CCC[S](=O)
    (=O)c5c4    		 7-[(1R)-1-{[6-(2-aminopyrimidin-5-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino}-2-methylpropyl]-3,4-dihydro-1lambda~6~-benzothiopyran-1,1(2H)-dione
    12635
    A1AN3    		 1 C26 H29 N7 O3 S InChI=1S/C26H29N7O3S/c1-1
    5(2)23(17-6-5-16-4-3-7-37
    (35,36)22(16)8-17)32-25-2
    0-9-21(31-24(20)29-14-30-
    25)18-10-27-26(28-11-18)3
    3-12-19(34)13-33/h5-6,8-1
    1,14-15,19,23,34H,3-4,7,1
    2-13H2,1-2H3,(H2,29,30,31
    ,32)/t23-/m1/s1;
    OJUYAPBHBXBKDL-HSZRJFAPSA-N    		 OC1CN(C1)c1ncc(cn1)c1cc2c([NH]1)ncnc2NC(
    c1ccc2CCCS(=O)(=O)c2c1)C(C)C; CC(C)C(c1c
    cc2c(c1)S(=O)(=O)CCC2)Nc3c4cc([nH]c4ncn3
    )c5cnc(nc5)N6CC(C6)O; CC(C)[C@H](Nc1ncnc
    2[nH]c(cc12)c3cnc(nc3)N4CC(O)C4)c5ccc6CC
    C[S](=O)(=O)c6c5; CC(C)[C@@H](c1ccc2c(c1
    )S(=O)(=O)CCC2)Nc3c4cc([nH]c4ncn3)c5cnc(
    nc5)N6CC(C6)O; CC(C)[CH](Nc1ncnc2[nH]c(c
    c12)c3cnc(nc3)N4CC(O)C4)c5ccc6CCC[S](=O)
    (=O)c6c5    		 7-[(1R)-1-({6-[2-(3-hydroxyazetidin-1-yl)pyrimidin-5-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl}amino)-2-methylpropyl]-3,4-dihydro-1lambda~6~-benzothiopyran-1,1(2H)-dione
    12636
    A1AN4    		 2 C21 H25 N5 O3 InChI=1S/C21H25N5O3/c1-4-
    22-21(27)15-10-14-19(25-1
    5)23-11-24-20(14)26-18(12
    (2)3)13-5-6-16-17(9-13)29
    -8-7-28-16/h5-6,9-12,18H,
    4,7-8H2,1-3H3,(H,22,27)(H
    2,23,24,25,26)/t18-/m0/s1;
    VWSLKHOHFKBICN-SFHVURJKSA-N    		 CCNC(=O)c1cc2c([nH]1)ncnc2NC(c3ccc4c(c3)
    OCCO4)C(C)C; CCNC(=O)c1cc2c([nH]1)ncnc2N
    [C@H](c3ccc4c(c3)OCCO4)C(C)C; CCNC(=O)c1
    cc2c([NH]1)ncnc2NC(c1ccc2OCCOc2c1)C(C)C;
    CCNC(=O)c1[nH]c2ncnc(N[CH](C(C)C)c3ccc4
    OCCOc4c3)c2c1; CCNC(=O)c1[nH]c2ncnc(N[C@
    @H](C(C)C)c3ccc4OCCOc4c3)c2c1    		 4-{[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]amino}-N-ethyl-7H-pyrrolo[2,3-d]pyrimidine-6-carboxamide
    12637
    A1AN5    		 1 C19 H23 N3 O4 S InChI=1S/C19H23N3O4S/c1-1
    2(2)16(22-18-17-19(21-11-
    20-18)26-8-7-25-17)14-6-5
    -13-4-3-9-27(23,24)15(13)
    10-14/h5-6,10-12,16H,3-4,
    7-9H2,1-2H3,(H,20,21,22)/
    t16-/m0/s1;
    PIXRXRGTMYVVJI-INIZCTEOSA-N    		 CC(C)C(c1ccc2c(c1)S(=O)(=O)CCC2)Nc3c4c(n
    cn3)OCCO4; CC(C)[C@@H](c1ccc2c(c1)S(=O)(
    =O)CCC2)Nc3c4c(ncn3)OCCO4; CC(C)[CH](Nc1
    ncnc2OCCOc12)c3ccc4CCC[S](=O)(=O)c4c3; C
    C(C)[C@H](Nc1ncnc2OCCOc12)c3ccc4CCC[S](=
    O)(=O)c4c3; CC(C)C(Nc1ncnc2OCCOc21)c1ccc
    2CCCS(=O)(=O)c2c1    		 7-{(1S)-1-[(6,7-dihydro[1,4]dioxino[2,3-d]pyrimidin-4-yl)amino]-2-methylpropyl}-3,4-dihydro-1lambda~6~-benzothiopyran-1,1(2H)-dione
    12638
    A1AN8    		 1 C13 H18 Cl2 N2 O2 InChI=1S/C13H18Cl2N2O2/c1
    4-12-2-1-11(5-13(12)15)19
    -8-10(18)7-17-4-3-9(16)6-
    17/h1-2,5,9-10,18H,3-4,6-
    8,16H2/t9-,10+/m1/s1;
    IIYBAUNDLOGDON-ZJUUUORDSA-N    		 N[CH]1CCN(C1)C[CH](O)COc2ccc(Cl)c(Cl)c2;
    c1cc(c(cc1OC[C@H](CN2CC[C@H](C2)N)O)Cl)
    Cl; c1cc(c(cc1OCC(CN2CCC(C2)N)O)Cl)Cl; N
    C1CCN(CC(O)COc2ccc(Cl)c(Cl)c2)C1; N[C@@H
    ]1CCN(C1)C[C@H](O)COc2ccc(Cl)c(Cl)c2    		 (2S)-1-[(3R)-3-aminopyrrolidin-1-yl]-3-(3,4-dichlorophenoxy)propan-2-ol
    12639
    A1AN9    		 1 C19 H19 Cl F2 N4 O3 S InChI=1S/C19H19ClF2N4O3S/
    c1-11-13(6-7-14-16(11)19(
    27)26(2)10-23-14)24-18-12
    (22)4-5-15(17(18)20)25-30
    (28,29)9-3-8-21/h4-7,10,2
    4-25H,3,8-9H2,1-2H3;
    VVLVISDSGRHLMB-UHFFFAOYSA-N    		 Cc1c(ccc2c1C(=O)N(C=N2)C)Nc3c(ccc(c3Cl)N
    S(=O)(=O)CCCF)F; CN1C=Nc2ccc(Nc3c(F)ccc(
    N[S](=O)(=O)CCCF)c3Cl)c(C)c2C1=O; FCCCS(
    =O)(=O)Nc1ccc(F)c(Nc2ccc3N=CN(C)C(=O)c3c
    2C)c1Cl    		 N-{2-chloro-3-[(3,5-dimethyl-4-oxo-3,4-dihydroquinazolin-6-yl)amino]-4-fluorophenyl}-3-fluoropropane-1-sulfonamide
    12640
    A1ANA    		 1 C9 H14 N4 O InChI=1S/C9H14N4O/c1-13-5
    -7(10)8(12-13)9(14)11-6-3
    -2-4-6/h5-6H,2-4,10H2,1H3
    ,(H,11,14);
    NILOPFIVQCAHIP-UHFFFAOYSA-N    		 Nc1cn(C)nc1C(=O)NC1CCC1; Cn1cc(c(n1)C(=O
    )NC2CCC2)N; Cn1cc(N)c(n1)C(=O)NC2CCC2    		 4-amino-N-cyclobutyl-1-methyl-1H-pyrazole-3-carboxamide
    12641
    A1ANB    		 1 C11 H15 N O2 InChI=1S/C11H15NO2/c1-7-4
    -8(2)11(9(3)5-7)12-10(14)
    6-13/h4-5,13H,6H2,1-3H3,(
    H,12,14);
    XXCOYYOVKYXTIE-UHFFFAOYSA-N    		 Cc1cc(c(c(c1)C)NC(=O)CO)C; Cc1cc(C)c(NC(
    =O)CO)c(C)c1; O=C(Nc1c(C)cc(C)cc1C)CO    		 2-hydroxy-N-(2,4,6-trimethylphenyl)acetamide
    12642
    A1ANC    		 1 C11 H16 N2 O InChI=1S/C11H16N2O/c1-3-1
    3(4-2)11(14)9-5-7-10(12)8
    -6-9/h5-8H,3-4,12H2,1-2H3;
    RNVOPVJRSRXPSX-UHFFFAOYSA-N    		 CCN(CC)C(=O)c1ccc(N)cc1; CCN(CC)C(=O)c1c
    cc(cc1)N; O=C(c1ccc(N)cc1)N(CC)CC    		 4-amino-N,N-diethylbenzamide
    12643
    A1AND    		 1 C11 H15 N O2 InChI=1S/C11H15NO2/c1-9-6
    -4-5-7-10(9)14-8-11(13)12
    (2)3/h4-7H,8H2,1-3H3;
    QTVILMLWBQTJNT-UHFFFAOYSA-N    		 Cc1ccccc1OCC(=O)N(C)C; CN(C)C(=O)COc1ccc
    cc1C    		 N,N-dimethyl-2-(2-methylphenoxy)acetamide
    12644
    A1ANE    		 1 C8 H6 N2 O2 InChI=1S/C8H6N2O2/c11-8-1
    0-9-7(12-8)6-4-2-1-3-5-6/
    h1-5H,(H,10,11);
    RFJQGIYJJLWZJP-UHFFFAOYSA-N    		 c1ccc(cc1)c2nnc(o2)O; Oc1nnc(o1)c1ccccc1
    ; Oc1oc(nn1)c2ccccc2    		 5-phenyl-1,3,4-oxadiazol-2-ol
    12645
    A1ANF    		 1 C12 H14 Cl N O InChI=1S/C12H14ClNO/c13-1
    1-6-2-1-5-10(11)12(15)9-1
    4-7-3-4-8-14/h1-2,5-6H,3-
    4,7-9H2;
    BDGKBEOKGJRBPL-UHFFFAOYSA-N    		 O=C(CN1CCCC1)c1ccccc1Cl; Clc1ccccc1C(=O)
    CN2CCCC2; c1ccc(c(c1)C(=O)CN2CCCC2)Cl    		 1-(2-chlorophenyl)-2-(pyrrolidin-1-yl)ethan-1-one
    12646
    A1ANG    		 2 C12 H16 F N InChI=1S/C12H16FN/c13-12-
    5-3-10(4-6-12)8-11-2-1-7-
    14-9-11/h3-6,11,14H,1-2,7
    -9H2/t11-/m1/s1;
    WATWKPHWUDHKGA-LLVKDONJSA-N    		 Fc1ccc(C[C@@H]2CCCNC2)cc1; c1cc(ccc1C[C@
    @H]2CCCNC2)F; c1cc(ccc1CC2CCCNC2)F; Fc1c
    cc(C[CH]2CCCNC2)cc1; Fc1ccc(cc1)CC1CCCNC
    1    		 (3R)-3-[(4-fluorophenyl)methyl]piperidine
    12647
    A1ANH    		 1 C4 H2 N2 O InChI=1S/C4H2N2O/c5-1-4-2
    -7-3-6-4/h2-3H;
    UEEBKQWDBWDPKD-UHFFFAOYSA-N    		 c1c(nco1)C#N; N#Cc1cocn1 1,3-oxazole-4-carbonitrile
    12648
    A1ANI    		 2 C22 H25 N7 O2 S InChI=1S/C22H25N7O2S/c1-5
    -23-21(31)16-9-14-19(27-1
    6)24-10-25-20(14)29-18(11
    (2)3)13-6-7-15-17(8-13)32
    -22(28-15)26-12(4)30/h6-1
    1,18H,5H2,1-4H3,(H,23,31)
    (H,26,28,30)(H2,24,25,27,
    29)/t18-/m0/s1;
    AZJTVWHOYVAUON-SFHVURJKSA-N    		 CCNC(=O)c1cc2c([nH]1)ncnc2NC(c3ccc4c(c3)
    sc(n4)NC(=O)C)C(C)C; CCNC(=O)c1[nH]c2ncn
    c(N[C@@H](C(C)C)c3ccc4nc(NC(C)=O)sc4c3)c
    2c1; CCNC(=O)c1cc2c([NH]1)ncnc2NC(c1ccc2
    nc(NC(C)=O)sc2c1)C(C)C; CCNC(=O)c1cc2c([
    nH]1)ncnc2N[C@H](c3ccc4c(c3)sc(n4)NC(=O)
    C)C(C)C; CCNC(=O)c1[nH]c2ncnc(N[CH](C(C)
    C)c3ccc4nc(NC(C)=O)sc4c3)c2c1    		 4-{[(1S)-1-(2-acetamido-1,3-benzothiazol-6-yl)-2-methylpropyl]amino}-N-ethyl-7H-pyrrolo[2,3-d]pyrimidine-6-carboxamide
    12649
    A1ANJ    		 1 C32 H38 N6 O3 S InChI=1S/C32H38N6O3S/c1-2
    1(2)30(26-10-9-24-8-5-15-
    42(40,41)29(24)17-26)36-3
    2-27-18-28(35-31(27)33-20
    -34-32)25-7-4-6-23(16-25)
    19-37-11-13-38(14-12-37)2
    2(3)39/h4,6-7,9-10,16-18,
    20-21,30H,5,8,11-15,19H2,
    1-3H3,(H2,33,34,35,36)/t3
    0-/m0/s1;
    BAKHFAHQAALXLH-PMERELPUSA-N    		 CC(C)C(c1ccc2c(c1)S(=O)(=O)CCC2)Nc3c4cc(
    [nH]c4ncn3)c5cccc(c5)CN6CCN(CC6)C(=O)C;
    CC(C)[C@H](Nc1ncnc2[nH]c(cc12)c3cccc(CN4
    CCN(CC4)C(C)=O)c3)c5ccc6CCC[S](=O)(=O)c6
    c5; CC(C)[C@@H](c1ccc2c(c1)S(=O)(=O)CCC2
    )Nc3c4cc([nH]c4ncn3)c5cccc(c5)CN6CCN(CC6
    )C(=O)C; CC(=O)N1CCN(CC1)Cc1cccc(c1)c1cc
    2c([NH]1)ncnc2NC(c1ccc2CCCS(=O)(=O)c2c1)
    C(C)C; CC(C)[CH](Nc1ncnc2[nH]c(cc12)c3cc
    cc(CN4CCN(CC4)C(C)=O)c3)c5ccc6CCC[S](=O)
    (=O)c6c5    		 7-[(1S)-1-{[(6M)-6-{3-[(4-acetylpiperazin-1-yl)methyl]phenyl}-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino}-2-methylpropyl]-3,4-dihydro-1lambda~6~-benzothiopyran-1,1(2H)-dione
    12650
    A1ANK    		 1 C25 H25 N7 O2 S InChI=1S/C25H25N7O2S/c1-1
    5(2)23(18-6-5-16-4-3-9-35
    (33,34)21(16)10-18)30-25-
    19-12-20(29-24(19)26-13-2
    7-25)17-7-8-32-14-28-31-2
    2(32)11-17/h5-8,10-15,23H
    ,3-4,9H2,1-2H3,(H2,26,27,
    29,30)/t23-/m0/s1;
    AFWGYYUKTDLUFR-QHCPKHFHSA-N    		 CC(C)[CH](Nc1ncnc2[nH]c(cc12)c3ccn4cnnc4
    c3)c5ccc6CCC[S](=O)(=O)c6c5; CC(C)C(c1cc
    c2c(c1)S(=O)(=O)CCC2)Nc3c4cc([nH]c4ncn3)
    c5ccn6cnnc6c5; CC(C)[C@@H](c1ccc2c(c1)S(
    =O)(=O)CCC2)Nc3c4cc([nH]c4ncn3)c5ccn6cnn
    c6c5; CC(C)C(Nc1ncnc2[NH]c(cc21)c1cc2nnc
    n2cc1)c1ccc2CCCS(=O)(=O)c2c1; CC(C)[C@H]
    (Nc1ncnc2[nH]c(cc12)c3ccn4cnnc4c3)c5ccc6
    CCC[S](=O)(=O)c6c5    		 7-[(1S)-2-methyl-1-({(6M)-6-[(4R)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl}amino)propyl]-3,4-dihydro-1lambda~6~-benzothiopyran-1,1(2H)-dione
    12651
    A1ANL    		 1 C27 H31 N5 O5 S2 InChI=1S/C27H31N5O5S2/c1-
    17(2)25(20-6-5-19-4-3-13-
    38(34,35)24(19)14-20)32-2
    7-22-15-23(31-26(22)28-16
    -29-27)18-7-9-21(10-8-18)
    39(36,37)30-11-12-33/h5-1
    0,14-17,25,30,33H,3-4,11-
    13H2,1-2H3,(H2,28,29,31,3
    2)/t25-/m0/s1;
    VZJNPQLAERMJHF-VWLOTQADSA-N    		 CC(C)C(c1ccc2c(c1)S(=O)(=O)CCC2)Nc3c4cc(
    [nH]c4ncn3)c5ccc(cc5)S(=O)(=O)NCCO; CC(C
    )[CH](Nc1ncnc2[nH]c(cc12)c3ccc(cc3)[S](=
    O)(=O)NCCO)c4ccc5CCC[S](=O)(=O)c5c4; OCC
    NS(=O)(=O)c1ccc(cc1)c1cc2c([NH]1)ncnc2NC
    (c1ccc2CCCS(=O)(=O)c2c1)C(C)C; CC(C)[C@@
    H](c1ccc2c(c1)S(=O)(=O)CCC2)Nc3c4cc([nH]
    c4ncn3)c5ccc(cc5)S(=O)(=O)NCCO; CC(C)[C@
    H](Nc1ncnc2[nH]c(cc12)c3ccc(cc3)[S](=O)(
    =O)NCCO)c4ccc5CCC[S](=O)(=O)c5c4    		 4-(4-{[(1S)-1-(1,1-dioxo-1,2,3,4-tetrahydro-1lambda~6~-benzothiopyran-7-yl)-2-methylpropyl]amino}-7H-pyrrolo[2,3-d]pyrimidin-6-yl)-N-(2-hydroxyethyl)benzene-1-sulfonamide
    12652
    A1ANP    		 1 C18 H21 N5 O2 S InChI=1S/C18H21N5O2S/c1-1
    1(2)15(23-17-13-7-8-19-16
    (13)20-10-21-17)14-6-5-12
    -4-3-9-26(24,25)18(12)22-
    14/h5-8,10-11,15H,3-4,9H2
    ,1-2H3,(H2,19,20,21,23)/t
    15-/m1/s1;
    SFIVQLRPFXQAEA-OAHLLOKOSA-N    		 CC(C)[C@@H](c1ccc2c(n1)S(=O)(=O)CCC2)Nc3
    c4cc[nH]c4ncn3; CC(C)[CH](Nc1ncnc2[nH]cc
    c12)c3ccc4CCC[S](=O)(=O)c4n3; CC(C)C(Nc1
    ncnc2[NH]ccc21)c1ccc2CCCS(=O)(=O)c2n1; C
    C(C)C(c1ccc2c(n1)S(=O)(=O)CCC2)Nc3c4cc[n
    H]c4ncn3; CC(C)[C@H](Nc1ncnc2[nH]ccc12)c
    3ccc4CCC[S](=O)(=O)c4n3    		 7-{(1R)-2-methyl-1-[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]propyl}-3,4-dihydro-1lambda~6~-thiopyrano[2,3-b]pyridine-1,1(2H)-dione
    12653
    A1ANQ    		 2 C23 H22 N8 O2 InChI=1S/C23H22N8O2/c1-12
    (2)21(13-4-5-19-17(6-13)2
    8-20(32)10-33-19)30-23-14
    -7-16(29-22(14)25-11-26-2
    3)15-9-27-31(3)18(15)8-24
    /h4-7,9,11-12,21H,10H2,1-
    3H3,(H,28,32)(H2,25,26,29
    ,30)/t21-/m0/s1;
    HIBYLZIZKUOGJT-NRFANRHFSA-N    		 CC(C)C(c1ccc2c(c1)NC(=O)CO2)Nc3c4cc([nH]
    c4ncn3)c5cnn(c5C#N)C; CC(C)[CH](Nc1ncnc2
    [nH]c(cc12)c3cnn(C)c3C#N)c4ccc5OCC(=O)Nc
    5c4; CC(C)[C@H](Nc1ncnc2[nH]c(cc12)c3cnn
    (C)c3C#N)c4ccc5OCC(=O)Nc5c4; N#Cc1n(C)nc
    c1c1cc2c([NH]1)ncnc2NC(c1ccc2OCC(=O)Nc2c
    1)C(C)C; CC(C)[C@@H](c1ccc2c(c1)NC(=O)CO
    2)Nc3c4cc([nH]c4ncn3)c5cnn(c5C#N)C    		 (4M)-1-methyl-4-(4-{[(1S)-2-methyl-1-(3-oxo-3,4-dihydro-2H-1,4-benzoxazin-6-yl)propyl]amino}-7H-pyrrolo[2,3-d]pyrimidin-6-yl)-1H-pyrazole-5-carbonitrile
    12654
    A1ANR    		 2 C24 H30 N6 O3 S InChI=1S/C24H30N6O3S/c1-1
    4(2)21(16-7-6-15-5-4-8-34
    (32,33)20(15)9-16)29-23-1
    8-10-19(28-22(18)25-13-26
    -23)24(31)27-17-11-30(3)1
    2-17/h6-7,9-10,13-14,17,2
    1H,4-5,8,11-12H2,1-3H3,(H
    ,27,31)(H2,25,26,28,29)/t
    21-/m0/s1;
    BDLKQPHDUZTNPZ-NRFANRHFSA-N    		 CC(C)[C@H](Nc1ncnc2[nH]c(cc12)C(=O)NC3CN
    (C)C3)c4ccc5CCC[S](=O)(=O)c5c4; CC(C)[CH
    ](Nc1ncnc2[nH]c(cc12)C(=O)NC3CN(C)C3)c4c
    cc5CCC[S](=O)(=O)c5c4; CN1CC(C1)NC(=O)c1
    cc2c([NH]1)ncnc2NC(c1ccc2CCCS(=O)(=O)c2c
    1)C(C)C; CC(C)C(c1ccc2c(c1)S(=O)(=O)CCC2
    )Nc3c4cc([nH]c4ncn3)C(=O)NC5CN(C5)C; CC(
    C)[C@@H](c1ccc2c(c1)S(=O)(=O)CCC2)Nc3c4c
    c([nH]c4ncn3)C(=O)NC5CN(C5)C    		 4-{[(1S)-1-(1,1-dioxo-1,2,3,4-tetrahydro-1lambda~6~-benzothiopyran-7-yl)-2-methylpropyl]amino}-N-(1-methylazetidin-3-yl)-7H-pyrrolo[2,3-d]pyrimidine-6-carboxamide
    12655
    A1ANS    		 1 C20 H25 N5 O4 S2 InChI=1S/C20H25N5O4S2/c1-
    12(2)18(14-7-6-13-5-4-8-3
    0(26,27)16(13)9-14)25-20-
    15-10-17(31(28,29)21-3)24
    -19(15)22-11-23-20/h6-7,9
    -12,18,21H,4-5,8H2,1-3H3,
    (H2,22,23,24,25)/t18-/m1/
    s1;
    FHUIJWAQRCVMCJ-GOSISDBHSA-N    		 CN[S](=O)(=O)c1[nH]c2ncnc(N[C@@H](C(C)C)
    c3ccc4CCC[S](=O)(=O)c4c3)c2c1; CC(C)[C@@
    H](c1ccc2c(c1)S(=O)(=O)CCC2)Nc3c4cc([nH]
    c4ncn3)S(=O)(=O)NC; CN[S](=O)(=O)c1[nH]c
    2ncnc(N[CH](C(C)C)c3ccc4CCC[S](=O)(=O)c4
    c3)c2c1; CNS(=O)(=O)c1cc2c([NH]1)ncnc2NC
    (c1ccc2CCCS(=O)(=O)c2c1)C(C)C; CC(C)C(c1
    ccc2c(c1)S(=O)(=O)CCC2)Nc3c4cc([nH]c4ncn
    3)S(=O)(=O)NC    		 4-{[(1R)-1-(1,1-dioxo-1,2,3,4-tetrahydro-1lambda~6~-benzothiopyran-7-yl)-2-methylpropyl]amino}-N-methyl-7H-pyrrolo[2,3-d]pyrimidine-6-sulfonamide
    12656
    A1ANT    		 4 C9 H15 N2 O14 P3 InChI=1S/C9H15N2O14P3/c1-
    4-2-11(9(14)10-7(4)13)8-6
    (12)5(3-22-8)23-27(18,19)
    25-28(20,21)24-26(15,16)1
    7/h2,5-6,8,12H,3H2,1H3,(H
    ,18,19)(H,20,21)(H,10,13,
    14)(H2,15,16,17)/t5-,6-,8
    -/m1/s1;
    JSABWHHNWKQTOZ-ATRFCDNQSA-N    		 CC1=CN([CH]2OC[CH](O[P](O)(=O)O[P](O)(=O
    )O[P](O)(O)=O)[CH]2O)C(=O)NC1=O; CC1=CN(
    C(=O)NC1=O)C2C(C(CO2)OP(=O)(O)OP(=O)(O)O
    P(=O)(O)O)O; CC1=CN(C(=O)NC1=O)[C@H]2[C@
    @H]([C@H](CO2)OP(=O)(O)OP(=O)(O)OP(=O)(O
    )O)O; CC1=CN([C@@H]2OC[C@@H](O[P](O)(=O)
    O[P](O)(=O)O[P](O)(O)=O)[C@H]2O)C(=O)NC1
    =O    		 [(3~{S},4~{R},5~{R})-5-[5-methyl-2,4-bis(oxidanylidene)pyrimidin-1-yl]-4-oxidanyl-oxolan-3-yl] [oxidanyl(phosphonooxy)phosphoryl] hydrogen phosphate
    12657
    A1ANU    		 1 C29 H31 N5 O3 S InChI=1S/C29H31N5O3S/c1-1
    6(2)25(19-8-7-17-6-5-11-3
    8(36,37)24(17)13-19)34-27
    -20-14-23(32-26(20)30-15-
    31-27)18-9-10-22-21(12-18
    )29(3,4)28(35)33-22/h7-10
    ,12-16,25H,5-6,11H2,1-4H3
    ,(H,33,35)(H2,30,31,32,34
    )/t25-/m1/s1;
    AZBXATZFZIBFDC-RUZDIDTESA-N    		 CC(C)[CH](Nc1ncnc2[nH]c(cc12)c3ccc4NC(=O
    )C(C)(C)c4c3)c5ccc6CCC[S](=O)(=O)c6c5; C
    C(C)[C@@H](c1ccc2c(c1)S(=O)(=O)CCC2)Nc3c
    4cc([nH]c4ncn3)c5ccc6c(c5)C(C(=O)N6)(C)C
    ; O=C1Nc2ccc(cc2C1(C)C)c1cc2c([NH]1)ncnc
    2NC(c1ccc2CCCS(=O)(=O)c2c1)C(C)C; CC(C)[
    C@H](Nc1ncnc2[nH]c(cc12)c3ccc4NC(=O)C(C)
    (C)c4c3)c5ccc6CCC[S](=O)(=O)c6c5; CC(C)C
    (c1ccc2c(c1)S(=O)(=O)CCC2)Nc3c4cc([nH]c4
    ncn3)c5ccc6c(c5)C(C(=O)N6)(C)C    		 7-[(1R)-1-{[(6M)-6-(3,3-dimethyl-2-oxo-2,3-dihydro-1H-indol-5-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino}-2-methylpropyl]-3,4-dihydro-1lambda~6~-benzothiopyran-1,1(2H)-dione
    12658
    A1ANV    		 1 C20 H24 N4 O4 S2 InChI=1S/C20H24N4O4S2/c1-
    12(2)18(14-7-6-13-5-4-8-3
    0(27,28)16(13)9-14)24-20-
    15-10-17(29(3,25)26)23-19
    (15)21-11-22-20/h6-7,9-12
    ,18H,4-5,8H2,1-3H3,(H2,21
    ,22,23,24)/t18-/m1/s1;
    MVEPBFBWMFRKHV-GOSISDBHSA-N    		 CC(C)C(c1ccc2c(c1)S(=O)(=O)CCC2)Nc3c4cc(
    [nH]c4ncn3)S(=O)(=O)C; CC(C)[C@H](Nc1ncn
    c2[nH]c(cc12)[S](C)(=O)=O)c3ccc4CCC[S](=
    O)(=O)c4c3; CC(C)[C@@H](c1ccc2c(c1)S(=O)
    (=O)CCC2)Nc3c4cc([nH]c4ncn3)S(=O)(=O)C;
    CC(C)[CH](Nc1ncnc2[nH]c(cc12)[S](C)(=O)=
    O)c3ccc4CCC[S](=O)(=O)c4c3; CS(=O)(=O)c1
    cc2c([NH]1)ncnc2NC(c1ccc2CCCS(=O)(=O)c2c
    1)C(C)C    		 7-[(1R)-1-{[6-(methanesulfonyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino}-2-methylpropyl]-3,4-dihydro-1lambda~6~-benzothiopyran-1,1(2H)-dione
    12659
    A1ANW    		 1 C23 H26 N4 O3 S InChI=1S/C23H26N4O3S/c1-1
    4(2)21(16-6-5-15-4-3-9-31
    (28,29)20(15)10-16)27-23-
    18-11-19(17-7-8-30-12-17)
    26-22(18)24-13-25-23/h5-7
    ,10-11,13-14,21H,3-4,8-9,
    12H2,1-2H3,(H2,24,25,26,2
    7)/t21-/m1/s1;
    QSFMFZUYFVRNFR-OAQYLSRUSA-N    		 CC(C)C(c1ccc2c(c1)S(=O)(=O)CCC2)Nc3c4cc(
    [nH]c4ncn3)C5=CCOC5; CC(C)[C@@H](c1ccc2c
    (c1)S(=O)(=O)CCC2)Nc3c4cc([nH]c4ncn3)C5=
    CCOC5; CC(C)[CH](Nc1ncnc2[nH]c(cc12)C3=C
    COC3)c4ccc5CCC[S](=O)(=O)c5c4; CC(C)[C@H
    ](Nc1ncnc2[nH]c(cc12)C3=CCOC3)c4ccc5CCC[
    S](=O)(=O)c5c4; CC(C)C(Nc1ncnc2[NH]c(cc2
    1)C1=CCOC1)c1ccc2CCCS(=O)(=O)c2c1    		 7-[(1R)-1-{[(6M)-6-(2,5-dihydrofuran-3-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino}-2-methylpropyl]-3,4-dihydro-1lambda~6~-benzothiopyran-1,1(2H)-dione
    12660
    A1ANX    		 1 C22 H24 N6 O2 S InChI=1S/C22H24N6O2S/c1-1
    3(2)20(15-6-5-14-4-3-7-31
    (29,30)19(14)8-15)28-22-1
    7-9-18(16-10-25-26-11-16)
    27-21(17)23-12-24-22/h5-6
    ,8-13,20H,3-4,7H2,1-2H3,(
    H,25,26)(H2,23,24,27,28)/
    t20-/m1/s1;
    DUDLAUWJUXWZDU-HXUWFJFHSA-N    		 CC(C)[C@H](Nc1ncnc2[nH]c(cc12)c3c[nH]nc3
    )c4ccc5CCC[S](=O)(=O)c5c4; CC(C)[CH](Nc1
    ncnc2[nH]c(cc12)c3c[nH]nc3)c4ccc5CCC[S](
    =O)(=O)c5c4; CC(C)C(Nc1ncnc2[NH]c(cc21)c
    1c[NH]nc1)c1ccc2CCCS(=O)(=O)c2c1; CC(C)C
    (c1ccc2c(c1)S(=O)(=O)CCC2)Nc3c4cc([nH]c4
    ncn3)c5c[nH]nc5; CC(C)[C@@H](c1ccc2c(c1)
    S(=O)(=O)CCC2)Nc3c4cc([nH]c4ncn3)c5c[nH]
    nc5    		 7-[(1R)-2-methyl-1-{[(6M)-6-(1H-pyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino}propyl]-3,4-dihydro-1lambda~6~-benzothiopyran-1,1(2H)-dione
    12661
    A1ANY    		 1 C25 H27 N5 O3 S InChI=1S/C25H27N5O3S/c1-1
    5(2)23(17-7-6-16-5-4-10-3
    4(32,33)21(16)11-17)29-25
    -19-12-20(28-24(19)26-14-
    27-25)18-8-9-22(31)30(3)1
    3-18/h6-9,11-15,23H,4-5,1
    0H2,1-3H3,(H2,26,27,28,29
    )/t23-/m1/s1;
    MGJJHXRFQROKDH-HSZRJFAPSA-N    		 CC(C)C(c1ccc2c(c1)S(=O)(=O)CCC2)Nc3c4cc(
    [nH]c4ncn3)C5=CN(C(=O)C=C5)C; O=C1C=CC(=
    CN1C)c1cc2c([NH]1)ncnc2NC(c1ccc2CCCS(=O)
    (=O)c2c1)C(C)C; CC(C)[C@H](Nc1ncnc2[nH]c
    (cc12)C3=CN(C)C(=O)C=C3)c4ccc5CCC[S](=O)
    (=O)c5c4; CC(C)[C@@H](c1ccc2c(c1)S(=O)(=
    O)CCC2)Nc3c4cc([nH]c4ncn3)C5=CN(C(=O)C=C
    5)C; CC(C)[CH](Nc1ncnc2[nH]c(cc12)C3=CN(
    C)C(=O)C=C3)c4ccc5CCC[S](=O)(=O)c5c4    		 7-[(1R)-2-methyl-1-{[(6M)-6-(1-methyl-6-oxo-1,6-dihydropyridin-3-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino}propyl]-3,4-dihydro-1lambda~6~-benzothiopyran-1,1(2H)-dione
    12662
    A1ANZ    		 1 C28 H34 N6 O3 S InChI=1S/C28H34N6O3S/c1-1
    8(2)26(21-8-7-19-6-5-13-3
    8(35,36)24(19)14-21)33-28
    -22-16-23(32-27(22)30-17-
    31-28)20-9-10-29-25(15-20
    )37-12-11-34(3)4/h7-10,14
    -18,26H,5-6,11-13H2,1-4H3
    ,(H2,30,31,32,33)/t26-/m1
    /s1;
    VPBOWMQFQZZIDC-AREMUKBSSA-N    		 CC(C)C(c1ccc2c(c1)S(=O)(=O)CCC2)Nc3c4cc(
    [nH]c4ncn3)c5ccnc(c5)OCCN(C)C; CC(C)[CH]
    (Nc1ncnc2[nH]c(cc12)c3ccnc(OCCN(C)C)c3)c
    4ccc5CCC[S](=O)(=O)c5c4; CC(C)[C@@H](c1c
    cc2c(c1)S(=O)(=O)CCC2)Nc3c4cc([nH]c4ncn3
    )c5ccnc(c5)OCCN(C)C; CN(C)CCOc1nccc(c1)c
    1cc2c([NH]1)ncnc2NC(c1ccc2CCCS(=O)(=O)c2
    c1)C(C)C; CC(C)[C@H](Nc1ncnc2[nH]c(cc12)
    c3ccnc(OCCN(C)C)c3)c4ccc5CCC[S](=O)(=O)c
    5c4    		 7-[(1R)-1-{[(6M)-6-{2-[2-(dimethylamino)ethoxy]pyridin-4-yl}-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino}-2-methylpropyl]-3,4-dihydro-1lambda~6~-benzothiopyran-1,1(2H)-dione
    12663
    A1AOA    		 1 C24 H30 N4 O3 S InChI=1S/C24H30N4O3S/c1-1
    4(2)23(17-7-6-16-5-4-10-3
    2(30,31)21(16)11-17)27-24
    -22-19(25-13-26-24)12-18-
    8-9-20(22)28(18)15(3)29/h
    6-7,11,13-14,18,20,23H,4-
    5,8-10,12H2,1-3H3,(H,25,2
    6,27)/t18-,20+,23-/m0/s1;
    YQVZACVGLGJOQE-NOXFTYBFSA-N    		 CC(C)[C@@H](c1ccc2c(c1)S(=O)(=O)CCC2)Nc3
    c4c(ncn3)C[C@H]5CC[C@@H]4N5C(=O)C; CC(C)
    [C@H](Nc1ncnc2C[C@H]3CC[C@H](N3C(C)=O)c1
    2)c4ccc5CCC[S](=O)(=O)c5c4; CC(=O)N1C2CC
    C1Cc1ncnc(NC(c3ccc4CCCS(=O)(=O)c4c3)C(C)
    C)c21; CC(C)C(c1ccc2c(c1)S(=O)(=O)CCC2)N
    c3c4c(ncn3)CC5CCC4N5C(=O)C; CC(C)[CH](Nc
    1ncnc2C[CH]3CC[CH](N3C(C)=O)c12)c4ccc5CC
    C[S](=O)(=O)c5c4    		 7-[(1S)-1-{[(5R,8S)-10-acetyl-6,7,8,9-tetrahydro-5H-5,8-epiminocyclohepta[d]pyrimidin-4-yl]amino}-2-methylpropyl]-3,4-dihydro-1lambda~6~-benzothiopyran-1,1(2H)-dione
    12664
    A1AOB    		 1 C25 H32 N6 O3 S InChI=1S/C25H32N6O3S/c1-1
    5(2)22(17-7-6-16-5-4-10-3
    5(33,34)21(16)11-17)30-24
    -19-12-20(29-23(19)26-14-
    27-24)25(32)28-18-8-9-31(
    3)13-18/h6-7,11-12,14-15,
    18,22H,4-5,8-10,13H2,1-3H
    3,(H,28,32)(H2,26,27,29,3
    0)/t18-,22-/m1/s1;
    QEVYAPKJBMOYGR-XMSQKQJNSA-N    		 CC(C)[C@H](Nc1ncnc2[nH]c(cc12)C(=O)N[C@@
    H]3CCN(C)C3)c4ccc5CCC[S](=O)(=O)c5c4; CC
    (C)[CH](Nc1ncnc2[nH]c(cc12)C(=O)N[CH]3CC
    N(C)C3)c4ccc5CCC[S](=O)(=O)c5c4; CC(C)C(
    c1ccc2c(c1)S(=O)(=O)CCC2)Nc3c4cc([nH]c4n
    cn3)C(=O)NC5CCN(C5)C; CN1CCC(C1)NC(=O)c1
    cc2c([NH]1)ncnc2NC(c1ccc2CCCS(=O)(=O)c2c
    1)C(C)C; CC(C)[C@@H](c1ccc2c(c1)S(=O)(=O
    )CCC2)Nc3c4cc([nH]c4ncn3)C(=O)N[C@@H]5CC
    N(C5)C    		 4-{[(1R)-1-(1,1-dioxo-1,2,3,4-tetrahydro-1lambda~6~-benzothiopyran-7-yl)-2-methylpropyl]amino}-N-[(3R)-1-methylpyrrolidin-3-yl]-7H-pyrrolo[2,3-d]pyrimidine-6-carboxamide
    12665
    A1AOC    		 1 C23 H26 N6 O2 S InChI=1S/C23H26N6O2S/c1-1
    4(2)21(16-7-6-15-5-4-8-32
    (30,31)20(15)9-16)28-23-1
    8-10-19(17-11-26-29(3)12-
    17)27-22(18)24-13-25-23/h
    6-7,9-14,21H,4-5,8H2,1-3H
    3,(H2,24,25,27,28)/t21-/m
    0/s1;
    VEHUOEZZWMFMSY-NRFANRHFSA-N    		 CC(C)[C@H](Nc1ncnc2[nH]c(cc12)c3cnn(C)c3
    )c4ccc5CCC[S](=O)(=O)c5c4; CC(C)[C@@H](c
    1ccc2c(c1)S(=O)(=O)CCC2)Nc3c4cc([nH]c4nc
    n3)c5cnn(c5)C; CC(C)[CH](Nc1ncnc2[nH]c(c
    c12)c3cnn(C)c3)c4ccc5CCC[S](=O)(=O)c5c4;
    Cn1cc(cn1)c1cc2c([NH]1)ncnc2NC(c1ccc2CC
    CS(=O)(=O)c2c1)C(C)C; CC(C)C(c1ccc2c(c1)
    S(=O)(=O)CCC2)Nc3c4cc([nH]c4ncn3)c5cnn(c
    5)C    		 7-[(1S)-2-methyl-1-{[(6M)-6-(1-methyl-1H-pyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino}propyl]-3,4-dihydro-1lambda~6~-benzothiopyran-1,1(2H)-dione
    12666
    A1AOE    		 1 C15 H21 F3 N2 O2 InChI=1S/C15H21F3N2O2/c16
    -15(17,18)11-2-1-3-14(8-1
    1)22-10-13(21)9-20-6-4-12
    (19)5-7-20/h1-3,8,12-13,2
    1H,4-7,9-10,19H2/t13-/m1/
    s1;
    ADGXNJWEGDDFPZ-CYBMUJFWSA-N    		 c1cc(cc(c1)OCC(CN2CCC(CC2)N)O)C(F)(F)F;
    c1cc(cc(c1)OC[C@@H](CN2CCC(CC2)N)O)C(F)(
    F)F; NC1CCN(CC1)C[C@@H](O)COc2cccc(c2)C(
    F)(F)F; OC(CN1CCC(N)CC1)COc1cc(ccc1)C(F)
    (F)F; NC1CCN(CC1)C[CH](O)COc2cccc(c2)C(F
    )(F)F    		 (2R)-1-(4-aminopiperidin-1-yl)-3-[3-(trifluoromethyl)phenoxy]propan-2-ol
    12667
    A1AOF    		 1 C14 H18 Cl2 N2 O2 InChI=1S/C14H18Cl2N2O2/c1
    5-8-1-9(16)3-11(2-8)20-7-
    10(19)4-18-14-12-5-17-6-1
    3(12)14/h1-3,10,12-14,17-
    19H,4-7H2/t10-,12-,13-/m0
    /s1;
    FIVMCSMGUNMJBM-DRZSPHRISA-N    		 c1c(cc(cc1Cl)Cl)OCC(CNC2C3C2CNC3)O; O[CH
    ](CNC1[CH]2CNC[CH]12)COc3cc(Cl)cc(Cl)c3;
    O[C@@H](CNC1[C@H]2CNC[C@H]12)COc3cc(Cl)
    cc(Cl)c3; c1c(cc(cc1Cl)Cl)OC[C@H](CNC2[C
    @@H]3[C@@H]2CNC3)O; Clc1cc(cc(Cl)c1)OCC(
    O)CNC1C2CNCC21    		 (2S)-1-{[(1R,5R)-3-azabicyclo[3.1.0]hexan-6-yl]amino}-3-(3,5-dichlorophenoxy)propan-2-ol
    12668
    A1AOH    		 4 C42 H55 N7 O6 S InChI=1S/C42H55N7O6S/c1-1
    0-48-34-16-15-27-19-29(34
    )30(38(48)28-13-11-17-43-
    36(28)25(4)54-9)21-42(6,7
    )23-55-41(53)31-14-12-18-
    49(46-31)40(52)32(20-35-4
    4-33(27)22-56-35)45-39(51
    )37(24(2)3)47(8)26(5)50/h
    11,13,15-17,19,22,24-25,3
    1-32,37,46H,10,12,14,18,2
    0-21,23H2,1-9H3,(H,45,51)
    /t25-,31+,32-,37?/m0/s1;
    VYOHGUPLOVGJNF-GVIHERBISA-N    		 CCn1c2ccc3cc2c(CC(C)(C)COC(=O)[C@@H]4CCC
    [N@](N4)C(=O)[C@H](Cc5scc3n5)NC(=O)[C@H]
    (C(C)C)N(C)C(C)=O)c1c6cccnc6[C@H](C)OC;
    CCn1c2ccc-3cc2c(c1c4cccnc4C(C)OC)CC(COC(
    =O)C5CCCN(N5)C(=O)C(Cc6nc3cs6)NC(=O)C(C(
    C)C)N(C)C(=O)C)(C)C; CCn1c2ccc-3cc2c(c1c
    4cccnc4[C@H](C)OC)CC(COC(=O)[C@@H]5CCCN(
    N5)C(=O)[C@H](Cc6nc3cs6)NC(=O)[C@H](C(C)
    C)N(C)C(=O)C)(C)C; CCn1c2ccc3cc2c(CC(C)(
    C)COC(=O)[CH]4CCC[N](N4)C(=O)[CH](Cc5scc
    3n5)NC(=O)[CH](C(C)C)N(C)C(C)=O)c1c6cccn
    c6[CH](C)OC; CC(=O)N(C)C(C(C)C)C(=O)NC1C
    c2nc(cs2)c2ccc3n(CC)c(c4cccnc4C(C)OC)c(C
    C(C)(C)COC(=O)C4CCCN(N4)C1=O)c3c2    		 (2R)-N-[(1P,7S,9S,13R,20M)-21-ethyl-20-{2-[(1S)-1-methoxyethyl]pyridin-3-yl}-17,17-dimethyl-8,14-dioxo-15-oxa-4-thia-9,21,27,28-tetraazapentacyclo[17.5.2.1~2,5~.1~9,13~.0~22,26~]octacosa-1(24),2,5(28),19,22,25-hexaen-7-yl]-3-methyl-2-(N-methylacetamido)butanamide (non-preferred name)
    12669
    A1AOL    		 4 C51 H67 N7 O8 InChI=1S/C51H67N7O8/c1-10
    -43(60)56-21-18-34(28-56)
    48(62)55(8)45(30(3)4)47(6
    1)53-41-24-32-22-35(25-36
    (59)23-32)33-16-17-42-38(
    26-33)39(46(57(42)11-2)37
    -14-12-19-52-44(37)31(5)6
    5-9)27-51(6,7)29-66-50(64
    )40-15-13-20-58(54-40)49(
    41)63/h12,14,16-17,19,22-
    23,25-26,30-31,34,40-41,4
    5,54,59H,10-11,13,15,18,2
    0-21,24,27-29H2,1-9H3,(H,
    53,61);
    IOEUVNYCYLOKMG-UHFFFAOYSA-N    		 CCC(=O)N1CCC(C1)C(=O)N(C)C(C(C)C)C(=O)NC
    2Cc3cc(cc(c3)O)-c4ccc5c(c4)c(c(n5CC)c6cc
    cnc6C(C)OC)CC(COC(=O)C7CCCN(C2=O)N7)(C)C
    ; CCn1c2ccc3cc2c(CC(C)(C)COC(=O)[CH]4CCC
    [N](N4)C(=O)[CH](Cc5cc(O)cc3c5)NC(=O)[CH
    ](C(C)C)N(C)C(=O)[CH]6CCN(C6)C(=O)CC)c1c
    7cccnc7[CH](C)OC; CCC(=O)N1CCC(C1)C(=O)N
    (C)C(C(C)C)C(=O)NC1Cc2cc(cc(O)c2)c2ccc3c
    (c2)c(CC(C)(C)COC(=O)C2CCCN(N2)C1=O)c(n3
    CC)c1cccnc1C(C)OC; CCC(=O)N1CC[C@@H](C1)
    C(=O)N(C)[C@@H](C(C)C)C(=O)N[C@H]2Cc3cc(
    cc(c3)O)-c4ccc5c(c4)c(c(n5CC)c6cccnc6[C@
    H](C)OC)CC(COC(=O)[C@@H]7CCCN(C2=O)N7)(C
    )C; CCn1c2ccc3cc2c(CC(C)(C)COC(=O)[C@@H]
    4CCC[N@@](N4)C(=O)[C@H](Cc5cc(O)cc3c5)NC
    (=O)[C@H](C(C)C)N(C)C(=O)[C@H]6CCN(C6)C(
    =O)CC)c1c7cccnc7[C@H](C)OC    		 (3R)-N-[(2S)-1-{[(1M,8R,10R,14S,21M)-22-ethyl-4-hydroxy-21-{2-[(1R)-1-methoxyethyl]pyridin-3-yl}-18,18-dimethyl-9,15-dioxo-16-oxa-10,22,28-triazapentacyclo[18.5.2.1~2,6~.1~10,14~.0~23,27~]nonacosa-1(25),2(29),3,5,20,23,26-heptaen-8-yl]amino}-3-methyl-1-oxobutan-2-yl]-N-methyl-1-propanoylpyrrolidine-3-carboxamide (non-preferred name)
    12670
    A1AON    		 1 C19 H21 Cl2 F3 N4 O2 InChI=1S/C19H21Cl2F3N4O2/
    c20-15-2-1-14(9-16(15)21)
    30-11-13(29)10-28-7-4-12(
    5-8-28)26-18-25-6-3-17(27
    -18)19(22,23)24/h1-3,6,9,
    12-13,29H,4-5,7-8,10-11H2
    ,(H,25,26,27)/t13-/m0/s1;
    DEXPLCIUOWIUDC-ZDUSSCGKSA-N    		 O[CH](COc1ccc(Cl)c(Cl)c1)CN2CCC(CC2)Nc3n
    ccc(n3)C(F)(F)F; OC(CN1CCC(CC1)Nc1nc(ccn
    1)C(F)(F)F)COc1ccc(Cl)c(Cl)c1; c1cc(c(cc
    1OC[C@H](CN2CCC(CC2)Nc3nccc(n3)C(F)(F)F)
    O)Cl)Cl; O[C@H](COc1ccc(Cl)c(Cl)c1)CN2CC
    C(CC2)Nc3nccc(n3)C(F)(F)F; c1cc(c(cc1OCC
    (CN2CCC(CC2)Nc3nccc(n3)C(F)(F)F)O)Cl)Cl    		 (2S)-1-(3,4-dichlorophenoxy)-3-(4-{[4-(trifluoromethyl)pyrimidin-2-yl]amino}piperidin-1-yl)propan-2-ol
    12671
    A1AP1    		 0 C9 H12 N O6 P InChI=1S/C9H12NO6P/c10-8(
    9(11)12)5-6-1-3-7(4-2-6)1
    6-17(13,14)15/h1-4,8H,5,1
    0H2,(H,11,12)(H2,13,14,15
    )/t8-/m1/s1;
    DCWXELXMIBXGTH-MRVPVSSYSA-N    		 N[C@H](Cc1ccc(O[P](O)(O)=O)cc1)C(O)=O; N
    [CH](Cc1ccc(O[P](O)(O)=O)cc1)C(O)=O; OP(
    =O)(O)Oc1ccc(cc1)CC(N)C(=O)O; c1cc(ccc1C
    C(C(=O)O)N)OP(=O)(O)O; c1cc(ccc1C[C@H](C
    (=O)O)N)OP(=O)(O)O    		 O-phosphono-D-tyrosine
    12672
    A1AP2    		 1 C9 H11 N3 O2 S InChI=1S/C9H11N3O2S/c13-8
    -2-1-6(3-10-8)12-9(14)7-4
    -15-5-11-7/h4-6H,1-3H2,(H
    ,10,13)(H,12,14)/t6-/m0/s
    1;
    MTDCJLXPYPQTPX-LURJTMIESA-N    		 c1c(ncs1)C(=O)NC2CCC(=O)NC2; O=C1CC[C@@H
    ](CN1)NC(=O)c2cscn2; O=C1CC[CH](CN1)NC(=
    O)c2cscn2; O=C(NC1CCC(=O)NC1)c1cscn1; c1
    c(ncs1)C(=O)N[C@H]2CCC(=O)NC2    		 N-[(3S)-6-oxopiperidin-3-yl]-1,3-thiazole-4-carboxamide
    12673
    A1AP3    		 1 C10 H11 N3 O2 InChI=1S/C10H11N3O2/c1-2-
    9-11-8(12-15-9)7-13-6-4-3
    -5-10(13)14/h3-6H,2,7H2,1
    H3;
    LLAHWSDSLKVDNQ-UHFFFAOYSA-N    		 CCc1onc(CN2C=CC=CC2=O)n1; CCc1nc(no1)CN2
    C=CC=CC2=O; O=C1C=CC=CN1Cc1nc(CC)on1    		 1-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]pyridin-2(1H)-one
    12674
    A1AP4    		 2 C11 H20 N2 O InChI=1S/C11H20N2O/c14-11
    -10(12-6-7-13-11)8-9-4-2-
    1-3-5-9/h9-10,12H,1-8H2,(
    H,13,14)/t10-/m1/s1;
    MWAZDIXAEWBVMS-SNVBAGLBSA-N    		 C1CCC(CC1)C[C@@H]2C(=O)NCCN2; O=C1NCCN[C
    @@H]1CC2CCCCC2; O=C1NCCN[CH]1CC2CCCCC2;
    C1CCC(CC1)CC2C(=O)NCCN2; O=C1NCCNC1CC1CC
    CCC1    		 (3S)-3-(cyclohexylmethyl)piperazin-2-one
    12675
    A1AP5    		 3 C10 H14 N2 O2 InChI=1S/C10H14N2O2/c1-4-
    14-9-8(6-5-7-11-9)10(13)1
    2(2)3/h5-7H,4H2,1-3H3;
    FXLCBVVYURBPIJ-UHFFFAOYSA-N    		 CCOc1c(cccn1)C(=O)N(C)C; CCOc1ncccc1C(=O
    )N(C)C    		 2-ethoxy-N,N-dimethylpyridine-3-carboxamide
    12676
    A1AP6    		 1 C9 H13 N3 O2 S InChI=1S/C9H13N3O2S/c1-6-
    8(15-5-11-6)9(14)10-4-7(1
    3)12(2)3/h5H,4H2,1-3H3,(H
    ,10,14);
    VISCEWOYYMVEGD-UHFFFAOYSA-N    		 O=C(NCC(=O)N(C)C)c1scnc1C; Cc1c(scn1)C(=
    O)NCC(=O)N(C)C; CN(C)C(=O)CNC(=O)c1scnc1
    C    		 N-[2-(dimethylamino)-2-oxoethyl]-4-methyl-1,3-thiazole-5-carboxamide
    12677
    A1AP7    		 3 C9 H9 N3 InChI=1S/C9H9N3/c1-7-6-11
    -12-9(7)8-2-4-10-5-3-8/h2
    -6H,1H3,(H,11,12);
    DIJNPLGAABOOQW-UHFFFAOYSA-N    		 Cc1cn[NH]c1c1ccncc1; Cc1cn[nH]c1c2ccncc2 4-(4-methyl-1H-pyrazol-5-yl)pyridine
    12678
    A1AP8    		 1 C7 H12 N2 O InChI=1S/C7H12N2O/c1-6(10
    )5-9-4-3-8-7(9)2/h3-4,6,1
    0H,5H2,1-2H3/t6-/m0/s1;
    VUFBCWUJICCKDU-LURJTMIESA-N    		 Cc1nccn1CC(O)C; Cc1nccn1C[C@H](C)O; C[CH
    ](O)Cn1ccnc1C; Cc1nccn1CC(C)O; C[C@H](O)
    Cn1ccnc1C    		 (2S)-1-(2-methyl-1H-imidazol-1-yl)propan-2-ol
    12679
    A1AP9    		 1 C7 H11 N3 O2 InChI=1S/C7H11N3O2/c11-5-
    7(10-6(12)9-5)2-1-3-8-4-7
    /h8H,1-4H2,(H2,9,10,11,12
    )/t7-/m0/s1;
    PLFDWSDBRBNQLQ-ZETCQYMHSA-N    		 O=C1NC(=O)[C]2(CCCNC2)N1; C1CC2(CNC1)C(=
    O)NC(=O)N2; O=C1NC(=O)[C@@]2(CCCNC2)N1;
    O=C1NC(=O)NC21CCCNC2; C1C[C@]2(CNC1)C(=O
    )NC(=O)N2    		 (5S)-1,3,7-triazaspiro[4.5]decane-2,4-dione
    12680
    A1APA    		 1 C40 H53 N7 O5 S2 InChI=1S/C40H53N7O5S2/c1-
    29(2)38-43-34(27-53-38)25
    -46(3)39(49)45-36(16-17-4
    7-18-20-51-21-19-47)37(48
    )42-32(22-30-10-6-4-7-11-
    30)14-15-33(23-31-12-8-5-
    9-13-31)44-40(50)52-26-35
    -24-41-28-54-35/h4-13,24,
    27-29,32-33,36H,14-23,25-
    26H2,1-3H3,(H,42,48)(H,44
    ,50)(H,45,49)/t32-,33-,36
    +/m1/s1;
    ZCIGNRJZKPOIKD-CQXVEOKZSA-N    		 CC(C)c1nc(cs1)CN(C)C(=O)N[C@@H](CCN2CCOC
    C2)C(=O)N[C@H](CC[C@H](Cc3ccccc3)NC(=O)O
    Cc4cncs4)Cc5ccccc5; CC(C)c1nc(CN(C)C(=O)
    NC(CCN2CCOCC2)C(=O)NC(Cc2ccccc2)CCC(Cc2c
    cccc2)NC(=O)OCc2cncs2)cs1; CC(C)c1nc(cs1
    )CN(C)C(=O)NC(CCN2CCOCC2)C(=O)NC(CCC(Cc3
    ccccc3)NC(=O)OCc4cncs4)Cc5ccccc5; CC(C)c
    1scc(CN(C)C(=O)N[C@@H](CCN2CCOCC2)C(=O)N
    [C@H](CC[C@H](Cc3ccccc3)NC(=O)OCc4scnc4)
    Cc5ccccc5)n1; CC(C)c1scc(CN(C)C(=O)N[CH]
    (CCN2CCOCC2)C(=O)N[CH](CC[CH](Cc3ccccc3)
    NC(=O)OCc4scnc4)Cc5ccccc5)n1    		 cobicistat;
    (1,3-thiazol-5-yl)methyl {(2R,5R)-5-[(2S)-2-(methyl{[2-(propan-2-yl)-1,3-thiazol-4-yl]methyl}carbamamido)-4-(morpholin-4-yl)butanamido]-1,6-diphenylhexan-2-yl}carbamate
    12681
    A1APE    		 4 C26 H38 N5 O21 P3 InChI=1S/C26H38N5O21P3/c1
    -11-21(35)15(14(6-27-11)7
    -48-53(39,40)41)8-46-16-9
    -47-25(20(29-13(3)33)19(1
    6)28-12(2)32)51-55(44,45)
    52-54(42,43)49-10-17-22(3
    6)23(37)24(50-17)31-5-4-1
    8(34)30-26(31)38/h4-6,16-
    17,19-20,22-25,35-37H,7-1
    0H2,1-3H3,(H,28,32)(H,29,
    33)(H,42,43)(H,44,45)(H,3
    0,34,38)(H2,39,40,41)/t16
    -,17+,19-,20+,22+,23+,24+
    ,25+/m0/s1;
    ZBCWDGZSCCDTDU-LIKBFOATSA-N    		 Cc1c(c(c(cn1)COP(=O)(O)O)CO[C@H]2CO[C@@H
    ]([C@@H]([C@H]2NC(=O)C)NC(=O)C)OP(=O)(O)
    OP(=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)
    N4C=CC(=O)NC4=O)O)O)O; CC(=O)N[CH]1[CH](
    CO[CH](O[P](O)(=O)O[P](O)(=O)OC[CH]2O[CH
    ]([CH](O)[CH]2O)N3C=CC(=O)NC3=O)[CH]1NC(
    C)=O)OCc4c(O)c(C)ncc4CO[P](O)(O)=O; O=C1
    C=CN(C(=O)N1)C1OC(COP(=O)(O)OP(=O)(O)OC2
    OCC(OCc3c(COP(=O)(O)O)cnc(C)c3O)C(NC(C)=
    O)C2NC(C)=O)C(O)C1O; Cc1c(c(c(cn1)COP(=O
    )(O)O)COC2COC(C(C2NC(=O)C)NC(=O)C)OP(=O)
    (O)OP(=O)(O)OCC3C(C(C(O3)N4C=CC(=O)NC4=O
    )O)O)O; CC(=O)N[C@H]1[C@H](CO[C@H](O[P](
    O)(=O)O[P](O)(=O)OC[C@H]2O[C@H]([C@H](O)
    [C@@H]2O)N3C=CC(=O)NC3=O)[C@@H]1NC(C)=O)
    OCc4c(O)c(C)ncc4CO[P](O)(O)=O    		 (2R,3R,4R,5R)-3,4-diacetamido-5-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methoxy)oxan-2-yl [(2R,3S,4R,5R)-5-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen diphosphate (non-preferred name)
    12682
    A1API    		 2 C26 H24 Cl2 F2 N4 O4 InChI=1S/C26H24Cl2F2N4O4/
    c1-38-9-8-32-24(36)7-6-21
    -25(16-4-3-15(27)11-20(16
    )30)17(13-33-21)26(37)34-
    22(12-23(31)35)14-2-5-19(
    29)18(28)10-14/h2-7,10-11
    ,13,22,33H,8-9,12H2,1H3,(
    H2,31,35)(H,32,36)(H,34,3
    7)/b7-6+/t22-/m0/s1;
    GUWRELPYWXMMMM-WMWRJIBUSA-N    		 COCCNC(=O)C=Cc1[nH]cc(C(=O)N[CH](CC(N)=O
    )c2ccc(F)c(Cl)c2)c1c3ccc(Cl)cc3F; COCCNC
    (=O)/C=C/c1[nH]cc(C(=O)N[C@@H](CC(N)=O)c
    2ccc(F)c(Cl)c2)c1c3ccc(Cl)cc3F; COCCNC(=
    O)C=Cc1c(c(c[nH]1)C(=O)NC(CC(=O)N)c2ccc(
    c(c2)Cl)F)c3ccc(cc3F)Cl; COCCNC(=O)/C=C/
    c1c(c(c[nH]1)C(=O)N[C@@H](CC(=O)N)c2ccc(
    c(c2)Cl)F)c3ccc(cc3F)Cl; O=C(NC(CC(N)=O)
    c1ccc(F)c(Cl)c1)c1c[NH]c(/C=C/C(=O)NCCOC
    )c1c1ccc(Cl)cc1F    		 (4P)-N-[(1S)-3-amino-1-(3-chloro-4-fluorophenyl)-3-oxopropyl]-4-(4-chloro-2-fluorophenyl)-5-{(1E)-3-[(2-methoxyethyl)amino]-3-oxoprop-1-en-1-yl}-1H-pyrrole-3-carboxamide
    12683
    A1APJ    		 2 C24 H19 Cl2 F2 N5 O2 InChI=1S/C24H19Cl2F2N5O2/
    c1-33-11-13(9-31-33)23-22
    (15-4-3-14(25)7-19(15)28)
    16(10-30-23)24(35)32-20(8
    -21(29)34)12-2-5-18(27)17
    (26)6-12/h2-7,9-11,20,30H
    ,8H2,1H3,(H2,29,34)(H,32,
    35)/t20-/m0/s1;
    SESGVGCDODCKGG-FQEVSTJZSA-N    		 Cn1cc(cn1)c2c(c(c[nH]2)C(=O)N[C@@H](CC(=
    O)N)c3ccc(c(c3)Cl)F)c4ccc(cc4F)Cl; Cn1cc
    (cn1)c2[nH]cc(C(=O)N[CH](CC(N)=O)c3ccc(F
    )c(Cl)c3)c2c4ccc(Cl)cc4F; Cn1cc(cn1)c1[N
    H]cc(C(=O)NC(CC(N)=O)c2ccc(F)c(Cl)c2)c1c
    1ccc(Cl)cc1F; Cn1cc(cn1)c2c(c(c[nH]2)C(=
    O)NC(CC(=O)N)c3ccc(c(c3)Cl)F)c4ccc(cc4F)
    Cl; Cn1cc(cn1)c2[nH]cc(C(=O)N[C@@H](CC(N
    )=O)c3ccc(F)c(Cl)c3)c2c4ccc(Cl)cc4F    		 (4P)-N-[(1S)-3-amino-1-(3-chloro-4-fluorophenyl)-3-oxopropyl]-4-(4-chloro-2-fluorophenyl)-5-(1-methyl-1H-pyrazol-4-yl)-1H-pyrrole-3-carboxamide
    12684
    A1APP    		 1 C16 H17 N3 O5 S InChI=1S/C16H17N3O5S/c1-7
    -6-25-15-11(14(22)19(15)1
    2(7)16(23)24)18-13(21)10(
    17)8-2-4-9(20)5-3-8/h2-5,
    10-11,15,20H,6,17H2,1H3,(
    H,18,21)(H,23,24)/t10-,11
    -,15-/m1/s1;
    BOEGTKLJZSQCCD-UEKVPHQBSA-N    		 CC1=C(N2[C@@H]([C@@H](C2=O)NC(=O)[C@@H](
    c3ccc(cc3)O)N)SC1)C(=O)O; CC=1CSC2C(NC(=
    O)C(N)c3ccc(O)cc3)C(=O)N2C=1C(=O)O; CC1=
    C(N2C(C(C2=O)NC(=O)C(c3ccc(cc3)O)N)SC1)C
    (=O)O; CC1=C(N2[C@H](SC1)[C@H](NC(=O)[C@
    H](N)c3ccc(O)cc3)C2=O)C(O)=O; CC1=C(N2[C
    H](SC1)[CH](NC(=O)[CH](N)c3ccc(O)cc3)C2=
    O)C(O)=O    		 Cefadroxil;
    (1S,2R,3R,6R,7R)-7-{[(2R)-2-amino-2-(4-hydroxyphenyl)acetyl]amino}-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylic acid
    12685
    A1APU    		 1 C36 H35 N3 O4 S InChI=1S/C36H35N3O4S/c1-2
    4-13-14-26(18-32(24)42-3)
    17-31(36(41)37-2)39-34(40
    )23-44-33-16-15-27-11-7-8
    -12-30(27)35(33)28-19-29(
    21-38-20-28)43-22-25-9-5-
    4-6-10-25/h4-16,18-21,31H
    ,17,22-23H2,1-3H3,(H,37,4
    1)(H,39,40)/t31-/m0/s1;
    IBQRWMDLUKSOJL-HKBQPEDESA-N    		 Cc1ccc(cc1OC)C[C@@H](C(=O)NC)NC(=O)CSc2c
    cc3ccccc3c2c4cc(cnc4)OCc5ccccc5; Cc1ccc(
    cc1OC)CC(C(=O)NC)NC(=O)CSc2ccc3ccccc3c2c
    4cc(cnc4)OCc5ccccc5; CNC(=O)[C@H](Cc1ccc
    (C)c(OC)c1)NC(=O)CSc2ccc3ccccc3c2c4cncc(
    OCc5ccccc5)c4; CNC(=O)[CH](Cc1ccc(C)c(OC
    )c1)NC(=O)CSc2ccc3ccccc3c2c4cncc(OCc5ccc
    cc5)c4; CNC(=O)C(Cc1ccc(C)c(OC)c1)NC(=O)
    CSc1ccc2ccccc2c1c1cncc(OCc2ccccc2)c1    		 Nalpha-[({(1M)-1-[5-(benzyloxy)pyridin-3-yl]naphthalen-2-yl}sulfanyl)acetyl]-3-methoxy-N,4-dimethyl-L-phenylalaninamide
    12686
    A1APV    		 1 C19 H21 N O4 InChI=1S/C19H21NO4/c1-2-8
    -20-9-7-18-15-11-3-4-12(2
    1)16(15)24-17(18)13(22)5-
    6-19(18,23)14(20)10-11/h2
    -4,14,17,21,23H,1,5-10H2/
    t14-,17+,18+,19-/m1/s1;
    UZHSEJADLWPNLE-GRGSLBFTSA-N    		 O=C1CCC2(O)C3Cc4ccc(O)c5OC1C2(CCN3CC=C)c
    54; C=CCN1CCC23c4c5ccc(c4OC2C(=O)CCC3(C1
    C5)O)O; Oc1ccc2C[CH]3N(CC[C]45[CH](Oc1c2
    4)C(=O)CC[C]35O)CC=C; Oc1ccc2C[C@H]3N(CC
    [C@@]45[C@@H](Oc1c24)C(=O)CC[C@@]35O)CC=
    C; C=CCN1CC[C@]23c4c5ccc(c4O[C@H]2C(=O)C
    C[C@]3([C@H]1C5)O)O    		 Naloxone;
    3,14-dihydroxy-17-(prop-2-en-1-yl)-5alpha-4,5-epoxymorphinan-6-one
    12687
    A1APX    		 0 C13 H10 N2 O2 InChI=1S/C13H10N2O2/c16-1
    3(17)10-6-8-12(9-7-10)15-
    14-11-4-2-1-3-5-11/h1-9H,
    (H,16,17)/b15-14+;
    CSPTZWQFHBVOLO-CCEZHUSRSA-N    		 O=C(O)c1ccc(/N=N/c2ccccc2)cc1; c1ccc(cc1
    )N=Nc2ccc(cc2)C(=O)O; OC(=O)c1ccc(cc1)N=
    Nc2ccccc2; c1ccc(cc1)/N=N/c2ccc(cc2)C(=O
    )O    		 4-[(E)-phenyldiazenyl]benzoic acid
    12688
    A1APZ    		 1 C23 H22 Cl F3 N4 O3 S InChI=1S/C23H22ClF3N4O3S/
    c1-35(33,34)29-13-22(14-2
    9)16-5-2-3-6-18(16)31(21(
    22)32)12-20-28-17-11-15(2
    4)7-8-19(17)30(20)10-4-9-
    23(25,26)27/h2-3,5-8,11H,
    4,9-10,12-14H2,1H3;
    FGAFKLPJKPDQGL-UHFFFAOYSA-N    		 C[S](=O)(=O)N1CC2(C1)C(=O)N(Cc3nc4cc(Cl)
    ccc4n3CCCC(F)(F)F)c5ccccc25; CS(=O)(=O)N
    1CC2(C1)c3ccccc3N(C2=O)Cc4nc5cc(ccc5n4CC
    CC(F)(F)F)Cl; FC(F)(F)CCCn1c2ccc(Cl)cc2n
    c1CN1c2ccccc2C2(CN(C2)S(C)(=O)=O)C1=O    		 1'-{[5-chloro-1-(4,4,4-trifluorobutyl)-1H-1,3-benzimidazol-2-yl]methyl}-1-(methanesulfonyl)spiro[azetidine-3,3'-indol]-2'(1'H)-one
    12689
    A1AQ0    		 2 C22 H18 F3 N3 O4 InChI=1S/C22H18F3N3O4/c1-
    28-11-10-26-20(28)19(30)1
    4-4-8-16(9-5-14)27-18(29)
    12-17(21(31)32)13-2-6-15(
    7-3-13)22(23,24)25/h2-11,
    17H,12H2,1H3,(H,27,29)(H,
    31,32)/t17-/m0/s1;
    CKZMQSBTVXPZGS-KRWDZBQOSA-N    		 Cn1ccnc1C(=O)c2ccc(NC(=O)C[C@H](C(O)=O)c
    3ccc(cc3)C(F)(F)F)cc2; Cn1ccnc1C(=O)c2cc
    c(cc2)NC(=O)CC(c3ccc(cc3)C(F)(F)F)C(=O)O
    ; O=C(c1ccc(NC(=O)CC(c2ccc(cc2)C(F)(F)F)
    C(=O)O)cc1)c1nccn1C; Cn1ccnc1C(=O)c2ccc(
    cc2)NC(=O)C[C@@H](c3ccc(cc3)C(F)(F)F)C(=
    O)O; Cn1ccnc1C(=O)c2ccc(NC(=O)C[CH](C(O)
    =O)c3ccc(cc3)C(F)(F)F)cc2    		 (2S)-4-[4-(1-methyl-1H-imidazole-2-carbonyl)anilino]-4-oxo-2-[4-(trifluoromethyl)phenyl]butanoic acid
    12690
    A1AQ1    		 2 C21 H22 Cl N7 S InChI=1S/C21H22ClN7S/c22-
    17-15(5-8-25-19(17)24)30-
    16-12-26-20(28-27-16)29-9
    -6-21(7-10-29)11-13-3-1-2
    -4-14(13)18(21)23/h1-5,8,
    12,18H,6-7,9-11,23H2,(H2,
    24,25)/t18-/m1/s1;
    HZCJDRDHKWNUGN-GOSISDBHSA-N    		 c1ccc2c(c1)CC3(C2N)CCN(CC3)c4ncc(nn4)Sc5
    ccnc(c5Cl)N; N[CH]1c2ccccc2CC13CCN(CC3)c
    4ncc(Sc5ccnc(N)c5Cl)nn4; c1ccc2c(c1)CC3(
    [C@@H]2N)CCN(CC3)c4ncc(nn4)Sc5ccnc(c5Cl)
    N; N[C@@H]1c2ccccc2CC13CCN(CC3)c4ncc(Sc5
    ccnc(N)c5Cl)nn4; Nc1nccc(Sc2cnc(nn2)N2CC
    C3(Cc4ccccc4C3N)CC2)c1Cl    		 (1S)-1'-{6-[(2-amino-3-chloropyridin-4-yl)sulfanyl]-1,2,4-triazin-3-yl}-1,3-dihydrospiro[indene-2,4'-piperidin]-1-amine;
    PF-07284892
    12691
    A1AQ2    		 1 C24 H32 N2 O2 InChI=1S/C24H32N2O2/c1-2-
    24(28)26(18-21-9-6-10-22(
    17-21)19-27)23-12-15-25(1
    6-13-23)14-11-20-7-4-3-5-
    8-20/h3-10,17,23,27H,2,11
    -16,18-19H2,1H3;
    BOKVRDQXYXXJGL-UHFFFAOYSA-N    		 CCC(=O)N(Cc1cccc(c1)CO)C2CCN(CC2)CCc3ccc
    cc3; CCC(=O)N(Cc1cccc(CO)c1)C2CCN(CC2)CC
    c3ccccc3; CCC(=O)N(Cc1cccc(CO)c1)C1CCN(C
    Cc2ccccc2)CC1    		 N-{[3-(hydroxymethyl)phenyl]methyl}-N-[1-(2-phenylethyl)piperidin-4-yl]propanamide
    12692
    A1AQ4    		 0 C15 H15 N O2 InChI=1S/C15H15NO2/c16-14
    (15(17)18)10-11-6-8-13(9-
    7-11)12-4-2-1-3-5-12/h1-9
    ,14H,10,16H2,(H,17,18)/t1
    4-/m1/s1;
    JCZLABDVDPYLRZ-CQSZACIVSA-N    		 N[C@H](Cc1ccc(cc1)c2ccccc2)C(O)=O; c1ccc
    (cc1)c2ccc(cc2)CC(C(=O)O)N; N[CH](Cc1ccc
    (cc1)c2ccccc2)C(O)=O; NC(Cc1ccc(cc1)c1cc
    ccc1)C(=O)O; c1ccc(cc1)c2ccc(cc2)C[C@H](
    C(=O)O)N    		 4-phenyl-D-phenylalanine
    12693
    A1AQA    		 3 C11 H15 N3 O InChI=1S/C11H15N3O/c1-9-4
    -2-3-7-14(9)11(15)10-8-12
    -5-6-13-10/h5-6,8-9H,2-4,
    7H2,1H3/t9-/m0/s1;
    MICBEIYHPVLFTJ-VIFPVBQESA-N    		 CC1CCCCN1C(=O)c2cnccn2; C[CH]1CCCCN1C(=O
    )c2cnccn2; CC1CCCCN1C(=O)c1cnccn1; C[C@H
    ]1CCCCN1C(=O)c2cnccn2    		 [(2S)-2-methylpiperidin-1-yl](pyrazin-2-yl)methanone
    12694
    A1AQB    		 3 C10 H11 N3 O InChI=1S/C10H11N3O/c1-7-5
    -10(14)13(12-7)9-4-2-3-8(
    11)6-9/h2-4,6H,5,11H2,1H3;
    LCYJOUXSUHOSCW-UHFFFAOYSA-N    		 Nc1cccc(c1)N1N=C(C)CC1=O; CC1=NN(C(=O)C1
    )c2cccc(c2)N; CC1=NN(C(=O)C1)c2cccc(N)c2    		 (2M)-2-(3-aminophenyl)-5-methyl-2,4-dihydro-3H-pyrazol-3-one
    12695
    A1AQC    		 6 C9 H10 O2 InChI=1S/C9H10O2/c10-6-7-
    1-2-9-8(5-7)3-4-11-9/h1-2
    ,5,10H,3-4,6H2;
    XQDNBMXUZGAWSZ-UHFFFAOYSA-N    		 OCc1ccc2OCCc2c1; c1cc2c(cc1CO)CCO2; OCc1
    cc2CCOc2cc1    		 (2,3-dihydro-1-benzofuran-5-yl)methanol
    12696
    A1AQD    		 1 C13 H16 F N O2 InChI=1S/C13H16FNO2/c1-17
    -12(16)13(6-7-15-9-13)8-1
    0-2-4-11(14)5-3-10/h2-5,1
    5H,6-9H2,1H3/t13-/m1/s1;
    WYCCPDWBKLUXRN-CYBMUJFWSA-N    		 COC(=O)C1(CCNC1)Cc2ccc(cc2)F; COC(=O)[C]
    1(CCNC1)Cc2ccc(F)cc2; COC(=O)[C@]1(CCNC1
    )Cc2ccc(cc2)F; O=C(OC)C1(Cc2ccc(F)cc2)CC
    NC1; COC(=O)[C@]1(CCNC1)Cc2ccc(F)cc2    		 methyl (3S)-3-[(4-fluorophenyl)methyl]pyrrolidine-3-carboxylate
    12697
    A1AQE    		 1 C13 H16 F N O2 InChI=1S/C13H16FNO2/c1-17
    -12(16)13(6-7-15-9-13)8-1
    0-2-4-11(14)5-3-10/h2-5,1
    5H,6-9H2,1H3/t13-/m0/s1;
    WYCCPDWBKLUXRN-ZDUSSCGKSA-N    		 COC(=O)C1(CCNC1)Cc2ccc(cc2)F; COC(=O)[C]
    1(CCNC1)Cc2ccc(F)cc2; O=C(OC)C1(Cc2ccc(F
    )cc2)CCNC1; COC(=O)[C@@]1(CCNC1)Cc2ccc(F
    )cc2; COC(=O)[C@@]1(CCNC1)Cc2ccc(cc2)F    		 methyl (3R)-3-[(4-fluorophenyl)methyl]pyrrolidine-3-carboxylate
    12698
    A1AQF    		 4 C5 H7 N O2 S InChI=1S/C5H7NO2S/c6-3-5-
    1-2-9(7,8)4-5/h5H,1-2,4H2
    /t5-/m0/s1;
    CHNZCZASRHSRAC-YFKPBYRVSA-N    		 C1CS(=O)(=O)CC1C#N; O=[S]1(=O)CC[C@H](C1
    )C#N; N#CC1CCS(=O)(=O)C1; O=[S]1(=O)CC[C
    H](C1)C#N; C1CS(=O)(=O)C[C@@H]1C#N    		 (3S)-1,1-dioxo-1lambda~6~-thiolane-3-carbonitrile
    12699
    A1AQG    		 4 C11 H13 F N2 O InChI=1S/C11H13FN2O/c12-1
    0-4-2-1-3-9(10)11(15)14-7
    -5-13-6-8-14/h1-4,13H,5-8
    H2;
    YUOYYPWFXYRVHK-UHFFFAOYSA-N    		 O=C(c1ccccc1F)N1CCNCC1; Fc1ccccc1C(=O)N2
    CCNCC2; c1ccc(c(c1)C(=O)N2CCNCC2)F    		 (2-fluorophenyl)(piperazin-1-yl)methanone
    12700
    A1AQH    		 3 C9 H11 N3 O InChI=1S/C9H11N3O/c1-5-4-
    6(2)10-8-7(5)9(13)11-12(8
    )3/h4H,1-3H3,(H,11,13);
    XQCLUVVQJMLNAW-UHFFFAOYSA-N    		 Cc1cc(nc2c1C(=O)NN2C)C; CN1NC(=O)c2c(C)c
    c(C)nc12; O=C1NN(C)c2nc(C)cc(C)c12    		 1,4,6-trimethyl-1,2-dihydro-3H-pyrazolo[3,4-b]pyridin-3-one
    12701
    A1AQI    		 3 C10 H13 N3 InChI=1S/C10H13N3/c1-7(2)
    13-9-6-4-3-5-8(9)12-10(13
    )11/h3-7H,1-2H3,(H2,11,12
    );
    UDJSHISPNDRJNE-UHFFFAOYSA-N    		 CC(C)n1c2ccccc2nc1N; CC(C)n1c(N)nc2ccccc
    12    		 1-(propan-2-yl)-1H-1,3-benzimidazol-2-amine
    12702
    A1AQJ    		 2 C11 H13 N O3 InChI=1S/C11H13NO3/c13-10
    -3-1-2-9(8-10)11(14)12-4-
    6-15-7-5-12/h1-3,8,13H,4-
    7H2;
    PELYAGCBLDBUTI-UHFFFAOYSA-N    		 Oc1cccc(c1)C(=O)N2CCOCC2; c1cc(cc(c1)O)C
    (=O)N2CCOCC2; O=C(c1cccc(O)c1)N1CCOCC1    		 (3-hydroxyphenyl)(morpholin-4-yl)methanone
    12703
    A1AQK    		 1 C24 H25 F N4 O3 InChI=1S/C24H25FN4O3/c1-5
    -27-22(13-30)26-29(24(27)
    32)21-11-16-17(10-19(21)2
    5)23(31)28(12-18(16)14(2)
    3)20-9-7-6-8-15(20)4/h6-1
    2,14,30H,5,13H2,1-4H3;
    BZKHQYHQHLKJNX-UHFFFAOYSA-N    		 CC(C)C1=CN(c2ccccc2C)C(=O)c2cc(F)c(cc21)
    N1N=C(CO)N(CC)C1=O; CCN1C(=O)N(N=C1CO)c2
    cc3C(=CN(C(=O)c3cc2F)c4ccccc4C)C(C)C; CC
    N1C(=NN(C1=O)c2cc3c(cc2F)C(=O)N(C=C3C(C)
    C)c4ccccc4C)CO    		 (2P,6P)-6-[4-ethyl-3-(hydroxymethyl)-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl]-7-fluoro-2-(2-methylphenyl)-4-(propan-2-yl)isoquinolin-1(2H)-one
    12704
    A1AQL    		 1 C24 H22 F4 N4 O3 InChI=1S/C24H22F4N4O3/c1-
    4-30-21(12-33)29-32(23(30
    )35)20-10-15-16(9-18(20)2
    5)22(34)31(19-8-6-5-7-13(
    19)2)11-17(15)14(3)24(26,
    27)28/h5-11,14,33H,4,12H2
    ,1-3H3/t14-/m1/s1;
    FWMYUWRDJQZRCZ-CQSZACIVSA-N    		 CCN1C(=O)N(N=C1CO)c2cc3C(=CN(C(=O)c3cc2F
    )c4ccccc4C)[CH](C)C(F)(F)F; CCN1C(=NN(C1
    =O)c2cc3c(cc2F)C(=O)N(C=C3C(C)C(F)(F)F)c
    4ccccc4C)CO; FC(F)(F)C(C)C1=CN(c2ccccc2C
    )C(=O)c2cc(F)c(cc21)N1N=C(CO)N(CC)C1=O;
    CCN1C(=NN(C1=O)c2cc3c(cc2F)C(=O)N(C=C3[C
    @@H](C)C(F)(F)F)c4ccccc4C)CO; CCN1C(=O)N
    (N=C1CO)c2cc3C(=CN(C(=O)c3cc2F)c4ccccc4C
    )[C@@H](C)C(F)(F)F    		 (2P,6P)-6-[4-ethyl-3-(hydroxymethyl)-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl]-7-fluoro-2-(2-methylphenyl)-4-[(2R)-1,1,1-trifluoropropan-2-yl]isoquinolin-1(2H)-one
    12705
    A1AQM    		 1 C23 H21 Cl F2 N4 O3 InChI=1S/C23H21ClF2N4O3/c
    1-4-28-20(11-31)27-30(23(
    28)33)19-9-13-14(8-18(19)
    26)22(32)29(10-15(13)12(2
    )3)21-16(24)6-5-7-17(21)2
    5/h5-10,12,31H,4,11H2,1-3
    H3;
    JIAAFQOLGVGLEY-UHFFFAOYSA-N    		 CCN1C(=NN(C1=O)c2cc3C(=CN(C(=O)c3cc2F)c4
    c(F)cccc4Cl)C(C)C)CO; CCN1C(=NN(C1=O)c2c
    c3c(cc2F)C(=O)N(C=C3C(C)C)c4c(cccc4Cl)F)
    CO; CC(C)C1=CN(c2c(F)cccc2Cl)C(=O)c2cc(F
    )c(cc21)N1N=C(CO)N(CC)C1=O    		 (2M,6P)-2-(2-chloro-6-fluorophenyl)-6-[4-ethyl-3-(hydroxymethyl)-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl]-7-fluoro-4-(propan-2-yl)isoquinolin-1(2H)-one
    12706
    A1AQN    		 2 C10 H14 N5 O6 P S InChI=1S/C10H14N5O6PS/c11
    -8-5-9(13-2-12-8)15(3-14-
    5)10-6(17)7(4(1-16)20-10)
    21-22(18,19)23/h2-4,6-7,1
    0,16-17H,1H2,(H2,11,12,13
    )(H2,18,19,23)/t4-,6+,7+,
    10+/m0/s1;
    GJFFFGIFPPIFQW-HGOUYRHRSA-N    		 Nc1ncnc2n(cnc12)[C@@H]3O[C@@H](CO)[C@@H]
    (O[P](O)(S)=O)[C@H]3O; c1nc(c2c(n1)n(cn2
    )[C@H]3[C@@H]([C@@H]([C@@H](O3)CO)OP(=O)
    (O)S)O)N; Nc1ncnc2n(cnc12)[CH]3O[CH](CO)
    [CH](O[P](O)(S)=O)[CH]3O; O=P(O)(S)OC1C(
    CO)OC(n2cnc3c(N)ncnc32)C1O; c1nc(c2c(n1)
    n(cn2)C3C(C(C(O3)CO)OP(=O)(O)S)O)N    		 9-{3-O-[(S)-thiophosphono]-alpha-L-lyxofuranosyl}-9H-purin-6-amine
    12707
    A1AQS    		 3 C13 H12 N6 O S InChI=1S/C13H12N6OS/c1-8(
    20)15-9-2-4-10(5-3-9)21-1
    2-7-6-11-16-17-13(14)19(1
    1)18-12/h2-7H,1H3,(H2,14,
    17)(H,15,20);
    DDVAGHQEXKJINC-UHFFFAOYSA-N    		 CC(=O)Nc1ccc(Sc2ccc3nnc(N)n3n2)cc1; CC(=
    O)Nc1ccc(cc1)Sc2ccc3nnc(n3n2)N; CC(=O)Nc
    1ccc(cc1)Sc1ccc2nnc(N)n2n1    		 N-(4-{[(4S)-3-amino[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl}phenyl)acetamide
    12708
    A1AQT    		 3 C9 H12 N2 O2 S2 InChI=1S/C9H12N2O2S2/c10-
    15(12,13)9-3-1-8(2-4-9)5-
    6-11-7-14/h1-4,7H,5-6H2,(
    H,11,14)(H2,10,12,13);
    PXYIEGXZIBMDCF-UHFFFAOYSA-N    		 O=S(N)(=O)c1ccc(CCNC=S)cc1; N[S](=O)(=O)
    c1ccc(CCNC=S)cc1; c1cc(ccc1CCNC=S)S(=O)(
    =O)N    		 N-[2-(4-sulfamoylphenyl)ethyl]methanethioamide;
    4-(2-isothiocyanatoethyl)benzenesulfonamide bound form
    12709
    A1AQU    		 3 C9 H12 N2 O2 S2 InChI=1S/C9H12N2O2S2/c1-1
    5(12,13)11-9-4-2-8(3-5-9)
    6-10-7-14/h2-5,7,11H,6H2,
    1H3,(H,10,14);
    UYZBHSQAOCSARR-UHFFFAOYSA-N    		 C[S](=O)(=O)Nc1ccc(CNC=S)cc1; CS(=O)(=O)
    Nc1ccc(cc1)CNC=S; O=S(C)(=O)Nc1ccc(cc1)C
    NC=S    		 N-{[4-(methanesulfonamido)phenyl]methyl}methanethioamide;
    N-(4-(isothiocyanatomethyl)phenyl)methanesulfonamide bound form
    12710
    A1AQV    		 0 C10 H2 Cl10 O2 InChI=1S/C10H2Cl10O2/c11-
    1-2(12)6(16)4(14)3(13,5(1
    ,15)9(6,19)20)7(1,17)10(2
    1,22)8(2,4)18/h21-22H/t1-
    ,2+,3+,4-,5+,6-,7-,8+;
    RGFMILSPOLVADO-DYXRAMCBSA-N    		 [C@]12([C@@]3(C4([C@]5(C3(C(C1([C@]5(C2(
    C4(O)O)Cl)Cl)Cl)(Cl)Cl)Cl)Cl)Cl)Cl)Cl; C
    lC12C3(Cl)C4(Cl)C5(Cl)C3(Cl)C(O)(O)C1(Cl
    )C5(Cl)C2(Cl)C4(Cl)Cl; OC1(O)C2(Cl)[C@]3
    (Cl)C4(Cl)C(Cl)(Cl)C5(Cl)[C@]3(Cl)C1(Cl)
    [C@@]5(Cl)[C@@]24Cl; C12(C3(C4(C5(C3(C(C
    1(C5(C2(C4(O)O)Cl)Cl)Cl)(Cl)Cl)Cl)Cl)Cl)
    Cl)Cl; OC1(O)C2(Cl)[C]3(Cl)C4(Cl)C(Cl)(C
    l)C5(Cl)[C]3(Cl)C1(Cl)[C]5(Cl)[C]24Cl    		 chlordecone;
    (1R,1as,3s,3aR,4r,5ar,5bS,6S)-1,1a,3,3a,4,5,5,5a,5b,6-decachlorooctahydro-2H-1,3,4-(methanetriyl)cyclobuta[cd]pentalene-2,2-diol
    12711
    A1AQW    		 10 C10 H13 N2 O7 P InChI=1S/C10H13N2O7P/c1-6
    -10(15)8(3-11-4-9(13)14)7
    (2-12-6)5-19-20(16,17)18/
    h2-3,15H,4-5H2,1H3,(H,13,
    14)(H2,16,17,18)/b11-3+;
    HQEMYVORUPOKEX-QDEBKDIKSA-N    		 Cc1ncc(CO[P](O)(O)=O)c(C=NCC(O)=O)c1O; C
    c1c(c(c(cn1)COP(=O)(O)O)/C=N/CC(=O)O)O;
    Oc1c(/C=N/CC(=O)O)c(cnc1C)COP(=O)(O)O; C
    c1c(c(c(cn1)COP(=O)(O)O)C=NCC(=O)O)O    		 (E)-N-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methylidene)glycine
    12712
    A1AR0    		 1 C22 H18 F3 N3 O4 InChI=1S/C22H18F3N3O4/c1-
    28-11-10-26-20(28)19(30)1
    4-4-8-16(9-5-14)27-18(29)
    12-17(21(31)32)13-2-6-15(
    7-3-13)22(23,24)25/h2-11,
    17H,12H2,1H3,(H,27,29)(H,
    31,32)/t17-/m1/s1;
    CKZMQSBTVXPZGS-QGZVFWFLSA-N    		 Cn1ccnc1C(=O)c2ccc(cc2)NC(=O)CC(c3ccc(cc
    3)C(F)(F)F)C(=O)O; O=C(c1ccc(NC(=O)CC(c2
    ccc(cc2)C(F)(F)F)C(=O)O)cc1)c1nccn1C; Cn
    1ccnc1C(=O)c2ccc(NC(=O)C[C@@H](C(O)=O)c3
    ccc(cc3)C(F)(F)F)cc2; Cn1ccnc1C(=O)c2ccc
    (NC(=O)C[CH](C(O)=O)c3ccc(cc3)C(F)(F)F)c
    c2; Cn1ccnc1C(=O)c2ccc(cc2)NC(=O)C[C@H](
    c3ccc(cc3)C(F)(F)F)C(=O)O    		 (2R)-4-[4-(1-methyl-1H-imidazole-2-carbonyl)anilino]-4-oxo-2-[4-(trifluoromethyl)phenyl]butanoic acid
    12713
    A1ARL    		 4 C12 H10 Cl N5 InChI=1S/C12H10ClN5/c1-18
    -12-8(6-16-18)11(14-7-15-
    12)17-10-5-3-2-4-9(10)13/
    h2-7H,1H3,(H,14,15,17);
    NCHJVZNFNABCPE-UHFFFAOYSA-N    		 Cn1c2c(cn1)c(ncn2)Nc3ccccc3Cl; Cn1ncc2c(
    Nc3ccccc3Cl)ncnc12; Clc1ccccc1Nc1ncnc2c1
    cnn2C    		 N-(2-chlorophenyl)-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine
    12714
    A1ARP    		 2 C27 H34 N6 O3 S InChI=1S/C27H34N6O3S/c1-1
    6-23(37-15-29-16)19-7-5-1
    7(6-8-19)12-28-25(35)22-1
    1-20(34)13-32(22)26(36)24
    (27(2,3)4)33-14-21(30-31-
    33)18-9-10-18/h5-8,14-15,
    18,20,22,24,34H,9-13H2,1-
    4H3,(H,28,35)/t20-,22+,24
    -/m1/s1;
    KTXIDFFZCOJFLJ-JCTONOIOSA-N    		 Cc1ncsc1c2ccc(CNC(=O)[CH]3C[CH](O)CN3C(=
    O)[CH](n4cc(nn4)C5CC5)C(C)(C)C)cc2; Cc1c
    (scn1)c2ccc(cc2)CNC(=O)C3CC(CN3C(=O)C(C(
    C)(C)C)n4cc(nn4)C5CC5)O; Cc1ncsc1c2ccc(C
    NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](n4
    cc(nn4)C5CC5)C(C)(C)C)cc2; Cc1c(scn1)c2c
    cc(cc2)CNC(=O)[C@@H]3C[C@H](CN3C(=O)[C@H
    ](C(C)(C)C)n4cc(nn4)C5CC5)O; Cc1ncsc1c1c
    cc(CNC(=O)C2CC(O)CN2C(=O)C(n2cc(nn2)C2CC
    2)C(C)(C)C)cc1    		 (4R)-1-[(2S)-2-(4-cyclopropyl-1H-1,2,3-triazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxy-N-{[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl}-L-prolinamide
    12715
    A1AS6    		 14 C24 H19 Cl N4 O5 S3 InChI=1S/C24H19ClN4O5S3/c
    25-22-11-12-23(35-22)37(3
    2,33)29-18-7-10-21-20(13-
    18)27-24(34-21)16-3-5-17(
    6-4-16)28-36(30,31)19-8-1
    -15(14-26)2-9-19/h1-13,28
    -29H,14,26H2;
    VBUCAAQVTLWTNJ-UHFFFAOYSA-N    		 c1cc(ccc1CN)S(=O)(=O)Nc2ccc(cc2)c3nc4cc(
    ccc4o3)NS(=O)(=O)c5ccc(s5)Cl; O=S(=O)(Nc
    1ccc2oc(nc2c1)c1ccc(NS(=O)(=O)c2ccc(CN)c
    c2)cc1)c1ccc(Cl)s1; NCc1ccc(cc1)[S](=O)(
    =O)Nc2ccc(cc2)c3oc4ccc(N[S](=O)(=O)c5sc(
    Cl)cc5)cc4n3    		 N-(2-{4-[4-(aminomethyl)benzene-1-sulfonamido]phenyl}-1,3-benzoxazol-5-yl)-5-chlorothiophene-2-sulfonamide
    12716
    A1ASB    		 6 C4 H10 N2 O InChI=1S/C4H10N2O/c1-3(2)
    4(5)6-7/h3,7H,1-2H3,(H2,5
    ,6);
    JHRDEHLFNLLCQS-UHFFFAOYSA-N    		 [H]/N=C(/C(C)C)\NO; CC(C)C(=N)NO (1Z)-N-hydroxy-2-methylpropanimidamide
    12717
    A1ASK    		 4 C12 H19 N3 S InChI=1S/C12H19N3S/c1-10-
    5-4-6-11(9-10)14-12(16)13
    -7-8-15(2)3/h4-6,9H,7-8H2
    ,1-3H3,(H2,13,14,16);
    UJWWMHIPDGVAFU-UHFFFAOYSA-N    		 CN(C)CCNC(=S)Nc1cccc(C)c1; Cc1cccc(c1)NC
    (=S)NCCN(C)C; S=C(Nc1cc(C)ccc1)NCCN(C)C    		 N-[2-(dimethylamino)ethyl]-N'-(3-methylphenyl)thiourea
    12718
    A1ASL    		 1 C14 H15 N5 InChI=1S/C14H15N5/c1-9-4-
    5-12(10(2)6-9)17-13-7-11(
    3)16-14-18-15-8-19(13)14/
    h4-8,17H,1-3H3;
    GVIZORPSBMMNBL-UHFFFAOYSA-N    		 Cc1ccc(Nc2cc(C)nc3nncn23)c(C)c1; Cc1ccc(
    c(c1)C)Nc2cc(nc3n2cnn3)C    		 (4R)-N-(2,4-dimethylphenyl)-7-methyl[1,2,4]triazolo[4,3-a]pyrimidin-5-amine
    12719
    A1ASN    		 2 C31 H34 N2 O3 InChI=1S/C31H34N2O3/c1-2-
    16-32-19-22(20-32)21-36-2
    7-11-8-23(9-12-27)29-28-1
    3-10-26(34)17-25(28)18-31
    (14-15-31)33(29)30(35)24-
    6-4-3-5-7-24/h3-13,17,22,
    29,34H,2,14-16,18-21H2,1H
    3/t29-/m1/s1;
    LOIMCQIANZASAV-GDLZYMKVSA-N    		 CCCN1CC(C1)COc2ccc(cc2)C3c4ccc(cc4CC5(N3
    C(=O)c6ccccc6)CC5)O; CCCN1CC(COc2ccc(cc2
    )[C@H]3N(C(=O)c4ccccc4)C5(CC5)Cc6cc(O)cc
    c36)C1; CCCN1CC(COc2ccc(cc2)[CH]3N(C(=O)
    c4ccccc4)C5(CC5)Cc6cc(O)ccc36)C1; CCCN1C
    C(C1)COc2ccc(cc2)[C@@H]3c4ccc(cc4CC5(N3C
    (=O)c6ccccc6)CC5)O; CCCN1CC(C1)COc1ccc(c
    c1)C1c2ccc(O)cc2CC2(CC2)N1C(=O)c1ccccc1    		 [(1'R)-6'-hydroxy-1'-{4-[(1-propylazetidin-3-yl)methoxy]phenyl}-1',4'-dihydro-2'H-spiro[cyclopropane-1,3'-isoquinolin]-2'-yl](phenyl)methanone
    12720
    A1ATL    		 4 C22 H21 Cl N6 O2 InChI=1S/C22H21ClN6O2/c1-
    2-3-8-18-24-20(23)19(22(3
    0)31)29(18)13-14-9-11-15(
    12-10-14)16-6-4-5-7-17(16
    )21-25-27-28-26-21/h4-7,9
    -12H,2-3,8,13H2,1H3,(H,30
    ,31)(H,25,26,27,28);
    ZEUXAIYYDDCIRX-UHFFFAOYSA-N    		 CCCCc1nc(c(n1Cc2ccc(cc2)c3ccccc3c4[nH]nn
    n4)C(=O)O)Cl; CCCCc1nc(Cl)c(n1Cc2ccc(cc2
    )c3ccccc3c4[nH]nnn4)C(O)=O; O=C(O)c1c(Cl
    )nc(CCCC)n1Cc1ccc(cc1)c1ccccc1c1nnn[NH]1    		 losartan carboxylic acid;
    2-butyl-4-chloro-1-{[(2'M)-2'-(1H-tetrazol-5-yl)[1,1'-biphenyl]-4-yl]methyl}-1H-imidazole-5-carboxylic acid;
    EXP3174;
    E-3174
    12721
    A1ATQ    		 1 C26 H18 N2 O4 S2 InChI=1S/C26H18N2O4S2/c29
    -25-23(17-19-10-5-7-15-22
    (19)32-20-12-2-1-3-13-20)
    33-26(27-25)28-34(30,31)2
    4-16-8-11-18-9-4-6-14-21(
    18)24/h1-17H,(H,27,28,29)
    /b23-17-;
    KIEKSKXBVATTRQ-QJOMJCCJSA-N    		 c1ccc(cc1)Oc2ccccc2C=C3C(=O)N=C(S3)NS(=O
    )(=O)c4cccc5c4cccc5; c1ccc(cc1)Oc2ccccc2
    /C=C\3/C(=O)N=C(S3)NS(=O)(=O)c4cccc5c4cc
    cc5; O=C1N=C(N[S](=O)(=O)c2cccc3ccccc23)
    SC1=Cc4ccccc4Oc5ccccc5; O=C/1N=C(N[S](=O
    )(=O)c2cccc3ccccc23)SC/1=C/c4ccccc4Oc5cc
    ccc5; O=C1N=C(NS(=O)(=O)c2cccc3ccccc32)S
    \C1=C/c1ccccc1Oc1ccccc1    		 ~{N}-[4-oxidanylidene-5-[(2-phenoxyphenyl)methylidene]-1,3-thiazol-2-yl]naphthalene-1-sulfonamide
    12722
    A1ATR    		 1 C26 H18 N2 O4 S2 InChI=1S/C26H18N2O4S2/c29
    -25-24(17-20-10-6-7-13-23
    (20)32-21-11-2-1-3-12-21)
    33-26(27-25)28-34(30,31)2
    2-15-14-18-8-4-5-9-19(18)
    16-22/h1-17H,(H,27,28,29)
    /b24-17-;
    UIPSKQQKIPOXRV-ULJHMMPZSA-N    		 O=C1N=C(N[S](=O)(=O)c2ccc3ccccc3c2)SC1=C
    c4ccccc4Oc5ccccc5; c1ccc(cc1)Oc2ccccc2C=
    C3C(=O)N=C(S3)NS(=O)(=O)c4ccc5ccccc5c4;
    O=C/1N=C(N[S](=O)(=O)c2ccc3ccccc3c2)SC/1
    =C/c4ccccc4Oc5ccccc5; O=C1N=C(NS(=O)(=O)
    c2cc3ccccc3cc2)S\C1=C/c1ccccc1Oc1ccccc1;
    c1ccc(cc1)Oc2ccccc2/C=C\3/C(=O)N=C(S3)N
    S(=O)(=O)c4ccc5ccccc5c4    		 N-{(5Z)-4-oxo-5-[(2-phenoxyphenyl)methylidene]-4,5-dihydro-1,3-thiazol-2-yl}naphthalene-2-sulfonamide
    12723
    A1ATS    		 1 C30 H23 F3 N10 O2 InChI=1S/C30H23F3N10O2/c1
    -40-10-6-23(39-40)17-12-1
    9(13-17)42(28-25-5-8-36-4
    1(25)11-9-34-28)26-15-21(
    32)24(14-22(26)33)38-29(4
    4)20-4-7-37-43(30(20)45)2
    7-3-2-18(31)16-35-27/h2-1
    1,14-17,19H,12-13H2,1H3,(
    H,38,44)/t17-,19?;
    JZBISQRYUUZSEV-VYOWRKJJSA-N    		 Cn1ccc(n1)C2CC(C2)N(c3cc(c(cc3F)NC(=O)C4
    =CC=NN(C4=O)c5ccc(cn5)F)F)c6c7ccnn7ccn6;
    Cn1ccc(n1)[CH]2C[CH](C2)N(c3cc(F)c(NC(=
    O)C4=CC=NN(C4=O)c5ccc(F)cn5)cc3F)c6nccn7
    nccc67; Cn1ccc(n1)C1CC(C1)N(c1nccn2nccc2
    1)c1cc(F)c(cc1F)NC(=O)C1=CC=NN(c2ncc(F)c
    c2)C1=O; Cn1ccc(n1)[C@@H]2C[C@H](C2)N(c3
    cc(F)c(NC(=O)C4=CC=NN(C4=O)c5ccc(F)cn5)c
    c3F)c6nccn7nccc67    		 N-(2,5-difluoro-4-{[(1s,3S)-3-(1-methyl-1H-pyrazol-3-yl)cyclobutyl][(8R)-pyrazolo[1,5-a]pyrazin-4-yl]amino}phenyl)-2-(5-fluoropyridin-2-yl)-3-oxo-2,3-dihydropyridazine-4-carboxamide
    12724
    A1ATT    		 1 C24 H19 Cl2 F2 N3 O3 InChI=1S/C24H19Cl2F2N3O3/
    c1-34-8-2-3-20-23(15-6-5-
    14(25)10-19(15)28)16(12-3
    0-20)24(33)31-21(11-22(29
    )32)13-4-7-18(27)17(26)9-
    13/h4-7,9-10,12,21,30H,8,
    11H2,1H3,(H2,29,32)(H,31,
    33)/t21-/m0/s1;
    QVUQOCXXKVUAIK-NRFANRHFSA-N    		 COCC#Cc1c(c(c[nH]1)C(=O)NC(CC(=O)N)c2ccc
    (c(c2)Cl)F)c3ccc(cc3F)Cl; COCC#Cc1c(c(c[
    nH]1)C(=O)N[C@@H](CC(=O)N)c2ccc(c(c2)Cl)
    F)c3ccc(cc3F)Cl; COCC#Cc1[nH]cc(C(=O)N[C
    H](CC(N)=O)c2ccc(F)c(Cl)c2)c1c3ccc(Cl)cc
    3F; O=C(NC(CC(N)=O)c1ccc(F)c(Cl)c1)c1c[N
    H]c(C#CCOC)c1c1ccc(Cl)cc1F; COCC#Cc1[nH]
    cc(C(=O)N[C@@H](CC(N)=O)c2ccc(F)c(Cl)c2)
    c1c3ccc(Cl)cc3F    		 (4P)-N-[(1S)-3-amino-1-(3-chloro-4-fluorophenyl)-3-oxopropyl]-4-(4-chloro-2-fluorophenyl)-5-(3-methoxyprop-1-yn-1-yl)-1H-pyrrole-3-carboxamide
    12725
    A1AU0    		 2 C19 H23 N O4 InChI=1S/C19H23NO4/c21-17
    (14-10-12-6-7-15(14)19(12
    )8-9-19)20-11-16(18(22)23
    )24-13-4-2-1-3-5-13/h1-5,
    12,14-16H,6-11H2,(H,20,21
    )(H,22,23)/t12-,14?,15-,1
    6+/m0/s1;
    MJMYSNTUGIKOIH-WWTUQBGBSA-N    		 OC(=O)[C@@H](CNC(=O)[C@@H]1C[C@@H]2CC[C@
    H]1C23CC3)Oc4ccccc4; O=C(O)C(Oc1ccccc1)C
    NC(=O)C1CC2CCC1C12CC1; c1ccc(cc1)O[C@H](
    CNC(=O)[C@@H]2C[C@@H]3CC[C@H]2C34CC4)C(=
    O)O; OC(=O)[CH](CNC(=O)[CH]1C[CH]2CC[CH]
    1C23CC3)Oc4ccccc4; c1ccc(cc1)OC(CNC(=O)C
    2CC3CCC2C34CC4)C(=O)O    		 (2R)-2-phenoxy-3-{[(1S,2S,4S)-spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropane]-2-carbonyl]amino}propanoic acid
    12726
    A1AU1    		 2 C15 H9 Cl2 F N2 O3 S InChI=1S/C15H9Cl2FN2O3S/c
    16-8-5-11(17)15(21)14(6-8
    )24(22,23)20-13-2-1-12(18
    )10-7-19-4-3-9(10)13/h1-7
    ,20-21H;
    WUOPNKAKZGINIW-UHFFFAOYSA-N    		 c1cc(c2cnccc2c1NS(=O)(=O)c3cc(cc(c3O)Cl)
    Cl)F; Oc1c(Cl)cc(Cl)cc1[S](=O)(=O)Nc2ccc
    (F)c3cnccc23; Clc1cc(c(O)c(Cl)c1)S(=O)(=
    O)Nc1ccc(F)c2cnccc21    		 3,5-dichloro-N-(8-fluoroisoquinolin-5-yl)-2-hydroxybenzene-1-sulfonamide
    12727
    A1AU5    		 2 C16 H15 Cl N2 O4 S InChI=1S/C16H15ClN2O4S/c1
    -10(20)19-9-8-11-13(5-3-6
    -14(11)19)18-24(22,23)15-
    7-2-4-12(17)16(15)21/h2-7
    ,18,21H,8-9H2,1H3;
    OIXKKLRRYRMQMK-UHFFFAOYSA-N    		 Clc1cccc(c1O)S(=O)(=O)Nc1cccc2c1CCN2C(C)
    =O; CC(=O)N1CCc2c(N[S](=O)(=O)c3cccc(Cl)
    c3O)cccc12; CC(=O)N1CCc2c1cccc2NS(=O)(=O
    )c3cccc(c3O)Cl    		 N-(1-acetyl-2,3-dihydro-1H-indol-4-yl)-3-chloro-2-hydroxybenzene-1-sulfonamide
    12728
    A1AUF    		 16 C23 H25 Cl N4 O3 InChI=1S/C23H25ClN4O3/c1-
    15(26-18-3-5-21-17(11-18)
    10-16(14-29)13-25-21)23(3
    0)27-19-2-4-20(24)22(12-1
    9)28-6-8-31-9-7-28/h2-5,1
    0-13,15,26,29H,6-9,14H2,1
    H3,(H,27,30)/t15-/m0/s1;
    VDBAUTDBXIRAKX-HNNXBMFYSA-N    		 OCc1cc2cc(ccc2nc1)NC(C)C(=O)Nc1cc(c(Cl)c
    c1)N1CCOCC1; CC(C(=O)Nc1ccc(c(c1)N2CCOCC
    2)Cl)Nc3ccc4c(c3)cc(cn4)CO; C[CH](Nc1ccc
    2ncc(CO)cc2c1)C(=O)Nc3ccc(Cl)c(c3)N4CCOC
    C4; C[C@H](Nc1ccc2ncc(CO)cc2c1)C(=O)Nc3c
    cc(Cl)c(c3)N4CCOCC4; C[C@@H](C(=O)Nc1ccc
    (c(c1)N2CCOCC2)Cl)Nc3ccc4c(c3)cc(cn4)CO    		 N-[4-chloro-3-(morpholin-4-yl)phenyl]-N~2~-[3-(hydroxymethyl)quinolin-6-yl]-L-alaninamide
    12729
    A1AUT    		 2 C14 H10 Cl2 N2 O3 S2 InChI=1S/C14H10Cl2N2O3S2/
    c1-7-17-11-5-9(16)10(6-12
    (11)22-7)18-23(20,21)13-4
    -2-3-8(15)14(13)19/h2-6,1
    8-19H,1H3;
    DGNXLFRZMYASGW-UHFFFAOYSA-N    		 Clc1cccc(c1O)S(=O)(=O)Nc1cc2sc(C)nc2cc1C
    l; Cc1nc2cc(c(cc2s1)NS(=O)(=O)c3cccc(c3O
    )Cl)Cl; Cc1sc2cc(N[S](=O)(=O)c3cccc(Cl)c
    3O)c(Cl)cc2n1    		 3-chloro-N-(5-chloro-2-methyl-1,3-benzothiazol-6-yl)-2-hydroxybenzene-1-sulfonamide
    12730
    A1AUU    		 2 C19 H22 F N3 O2 InChI=1S/C19H22FN3O2/c20-
    14-1-2-17-15(10-14)16(11-
    22-17)12-4-7-23(8-5-12)19
    (25)13-3-6-21-18(24)9-13/
    h1-2,10-13,22H,3-9H2,(H,2
    1,24)/t13-/m1/s1;
    QDBIALQKWZMDJW-CYBMUJFWSA-N    		 Fc1ccc2[nH]cc(C3CCN(CC3)C(=O)[CH]4CCNC(=
    O)C4)c2c1; c1cc2c(cc1F)c(c[nH]2)C3CCN(CC
    3)C(=O)C4CCNC(=O)C4; c1cc2c(cc1F)c(c[nH]
    2)C3CCN(CC3)C(=O)[C@@H]4CCNC(=O)C4; O=C(
    C1CC(=O)NCC1)N1CCC(CC1)c1c[NH]c2ccc(F)cc
    12; Fc1ccc2[nH]cc(C3CCN(CC3)C(=O)[C@@H]4
    CCNC(=O)C4)c2c1    		 (4R)-4-[4-(5-fluoro-1H-indol-3-yl)piperidine-1-carbonyl]piperidin-2-one
    12731
    A1AUZ    		 2 C12 H9 Cl N4 O4 S2 InChI=1S/C12H9ClN4O4S2/c1
    -6-10(12(18)15-21-6)23(19
    ,20)16-8-4-2-3-7(5-8)9-11
    (13)22-17-14-9/h2-5,16H,1
    H3,(H,15,18);
    DQBOCBWXJZVOII-UHFFFAOYSA-N    		 CC1=C(C(=O)NO1)[S](=O)(=O)Nc2cccc(c2)c3n
    nsc3Cl; CC=1ONC(=O)C=1S(=O)(=O)Nc1cccc(c
    1)c1nnsc1Cl; CC1=C(C(=O)NO1)S(=O)(=O)Nc2
    cccc(c2)c3c(snn3)Cl    		 N-[(3M)-3-(5-chloro-1,2,3-thiadiazol-4-yl)phenyl]-5-methyl-3-oxo-2,3-dihydro-1,2-oxazole-4-sulfonamide
    12732
    A1AV2    		 5 C25 H24 Cl2 N6 O3 S InChI=1S/C25H24Cl2N6O3S/c
    1-15(23-19(26)9-28-10-20(
    23)27)36-17-4-5-21-18(7-1
    7)24(31-30-21)16-3-6-22(2
    9-8-16)32-11-25(12-32)13-
    33(14-25)37(2,34)35/h3-10
    ,15H,11-14H2,1-2H3,(H,30,
    31)/t15-/m1/s1;
    JOAFWIHZEBKYQK-OAHLLOKOSA-N    		 CS(=O)(=O)N1CC2(CN(C2)c2ccc(cn2)c2n[NH]c
    3ccc(cc32)OC(C)c2c(Cl)cncc2Cl)C1; C[C@@H
    ](Oc1ccc2[nH]nc(c3ccc(nc3)N4CC5(C4)CN(C5
    )[S](C)(=O)=O)c2c1)c6c(Cl)cncc6Cl; C[C@H
    ](c1c(cncc1Cl)Cl)Oc2ccc3c(c2)c(n[nH]3)c4
    ccc(nc4)N5CC6(C5)CN(C6)S(=O)(=O)C; C[CH]
    (Oc1ccc2[nH]nc(c3ccc(nc3)N4CC5(C4)CN(C5)
    [S](C)(=O)=O)c2c1)c6c(Cl)cncc6Cl; CC(c1c
    (cncc1Cl)Cl)Oc2ccc3c(c2)c(n[nH]3)c4ccc(n
    c4)N5CC6(C5)CN(C6)S(=O)(=O)C    		 (3P)-5-[(1R)-1-(3,5-dichloropyridin-4-yl)ethoxy]-3-{6-[6-(methanesulfonyl)-2,6-diazaspiro[3.3]heptan-2-yl]pyridin-3-yl}-1H-indazole
    12733
    A1AV4    		 1 C19 H23 Cl N5 O InChI=1S/C19H22ClN5O/c1-2
    3-10-15(9-21-23)25-19-7-1
    7(18(20)6-14(19)8-22-25)1
    3-2-4-24(5-3-13)16-11-26-
    12-16/h6-10,13,16H,2-5,11
    -12H2,1H3/p+1;
    QNTMOHJVKJNXDF-UHFFFAOYSA-O    		 Cn1cc(cn1)n2c3cc(c(cc3cn2)Cl)C4CC[NH+](C
    C4)C5COC5; Cn1cc(cn1)n1ncc2cc(Cl)c(cc12)
    C1CC[NH+](CC1)C1COC1; Cn1cc(cn1)n2ncc3cc
    (Cl)c(cc23)C4CC[NH+](CC4)C5COC5    		 (1S,4r)-4-[(1P)-5-chloro-1-(1-methyl-1H-pyrazol-4-yl)-1H-indazol-6-yl]-1-(oxetan-3-yl)piperidin-1-ium
    12734
    A1AVK    		 6 C22 H23 Cl F N3 O2 InChI=1S/C22H23ClFN3O2/c1
    -13(2)12-27(22(29)26-15-8
    -9-20(24)19(23)10-15)14(3
    )18-11-25-21(28)17-7-5-4-
    6-16(17)18/h4-11,13-14H,1
    2H2,1-3H3,(H,25,28)(H,26,
    29)/t14-/m1/s1;
    GKFLVTCVDVUITL-CQSZACIVSA-N    		 C[C@H](C1=CNC(=O)c2c1cccc2)N(CC(C)C)C(=O
    )Nc3ccc(c(c3)Cl)F; Fc1ccc(cc1Cl)NC(=O)N(
    CC(C)C)C(C)C1=CNC(=O)c2ccccc12; CC(C)CN(
    C(C)C1=CNC(=O)c2c1cccc2)C(=O)Nc3ccc(c(c3
    )Cl)F; CC(C)CN([C@H](C)C1=CNC(=O)c2ccccc
    12)C(=O)Nc3ccc(F)c(Cl)c3; CC(C)CN([CH](C
    )C1=CNC(=O)c2ccccc12)C(=O)Nc3ccc(F)c(Cl)
    c3    		 N'-(3-chloro-4-fluorophenyl)-N-(2-methylpropyl)-N-[(1R)-1-(1-oxo-1,2-dihydroisoquinolin-4-yl)ethyl]urea
    12735
    A1AVM    		 3 C9 H11 N O S InChI=1S/C9H11NOS/c10-5-7
    -1-3-8(4-2-7)9(11)6-12/h1
    -4,12H,5-6,10H2;
    RSELOZFHABFVKC-UHFFFAOYSA-N    		 NCc1ccc(cc1)C(=O)CS; c1cc(ccc1CN)C(=O)CS 1-[4-(aminomethyl)phenyl]-2-sulfanylethan-1-one
    12736
    A1AVN    		 1 C10 H13 N O S InChI=1S/C10H13NOS/c11-5-
    4-8-2-1-3-9(6-8)10(12)7-1
    3/h1-3,6,13H,4-5,7,11H2;
    YLYPEWQEFJSWJB-UHFFFAOYSA-N    		 NCCc1cccc(c1)C(=O)CS; c1cc(cc(c1)C(=O)CS
    )CCN    		 1-[3-(2-aminoethyl)phenyl]-2-sulfanylethan-1-one
    12737
    A1AVP    		 1 C11 H15 N O S InChI=1S/C11H15NOS/c12-7-
    1-2-9-3-5-10(6-4-9)11(13)
    8-14/h3-6,14H,1-2,7-8,12H
    2;
    OZSHBNBXWNRHLO-UHFFFAOYSA-N    		 c1cc(ccc1CCCN)C(=O)CS; NCCCc1ccc(cc1)C(=
    O)CS; SCC(=O)c1ccc(CCCN)cc1    		 1-[4-(3-aminopropyl)phenyl]-2-sulfanylethan-1-one
    12738
    A1AVQ    		 1 C10 H13 N O S InChI=1S/C10H13NOS/c11-6-
    5-8-1-3-9(4-2-8)10(12)7-1
    3/h1-4,13H,5-7,11H2;
    NYLZSDYWRQULOF-UHFFFAOYSA-N    		 c1cc(ccc1CCN)C(=O)CS; NCCc1ccc(cc1)C(=O)
    CS    		 1-[4-(2-aminoethyl)phenyl]-2-sulfanylethan-1-one
    12739
    A1AVR    		 1 C9 H11 N O S InChI=1S/C9H11NOS/c10-5-7
    -2-1-3-8(4-7)9(11)6-12/h1
    -4,12H,5-6,10H2;
    YLFKZKMYAGKUCQ-UHFFFAOYSA-N    		 NCc1cccc(c1)C(=O)CS; c1cc(cc(c1)C(=O)CS)
    CN    		 1-[3-(aminomethyl)phenyl]-2-sulfanylethan-1-one
    12740
    A1AWE    		 2 C12 H13 N O6 S InChI=1S/C12H13NO6S/c1-8(
    20-3-2-17-6-14)9-4-11-12(
    19-7-18-11)5-10(9)13(15)1
    6/h4-6,8H,2-3,7H2,1H3/t8-
    /m1/s1;
    OAPSBASJSSKBSD-MRVPVSSYSA-N    		 CC(c1cc2c(cc1[N+](=O)[O-])OCO2)SCCOC=O;
    C[C@H](c1cc2c(cc1[N+](=O)[O-])OCO2)SCCOC
    =O; C[CH](SCCOC=O)c1cc2OCOc2cc1[N+]([O-]
    )=O; C[C@@H](SCCOC=O)c1cc2OCOc2cc1[N+]([
    O-])=O; CC(SCCOC=O)c1cc2OCOc2cc1[N+]([O-
    ])=O    		 2-{[(1R)-1-(6-nitro-2H-1,3-benzodioxol-5-yl)ethyl]sulfanyl}ethyl formate
    12741
    A1AWF    		 2 C20 H36 O5 InChI=1S/C20H36O5/c1-7-17
    (22)12(2)8-9-18(23)13(3)1
    0-14(4)19(24)16(6)20(25)1
    5(5)11-21/h11-17,19,22,24
    H,7-10H2,1-6H3/t12-,13-,1
    4+,15+,16-,17-,19+/m1/s1;
    LWRZYDNPGZEYIZ-AEUCKGDRSA-N    		 CC[CH](O)[CH](C)CCC(=O)[CH](C)C[CH](C)[C
    H](O)[CH](C)C(=O)[CH](C)C=O; CCC(C(C)CCC
    (=O)C(C)CC(C)C(C(C)C(=O)C(C)C=O)O)O; CC(
    CC(C)C(=O)CCC(C)C(O)CC)C(O)C(C)C(=O)C(C)
    C=O; CC[C@H]([C@H](C)CCC(=O)[C@H](C)C[C@
    H](C)[C@@H]([C@@H](C)C(=O)[C@@H](C)C=O)O
    )O; CC[C@@H](O)[C@H](C)CCC(=O)[C@H](C)C[
    C@H](C)[C@H](O)[C@@H](C)C(=O)[C@@H](C)C=
    O    		 (2S,4R,5S,6S,8R,12R,13R)-5,13-dihydroxy-2,4,6,8,12-pentamethyl-3,9-dioxopentadecanal
    12742
    A1AWT    		 2 C17 H15 F3 N6 O2 InChI=1S/C17H15F3N6O2/c1-
    10(17(18,19)20)26-9-22-25
    -14(26)12-6-3-7-13(23-12)
    24-15(27)11-5-4-8-21-16(1
    1)28-2/h3-10H,1-2H3,(H,23
    ,24,27)/t10-/m0/s1;
    WLEICJLPZWEFTH-JTQLQIEISA-N    		 CC(C(F)(F)F)n1cnnc1c2cccc(n2)NC(=O)c3ccc
    nc3OC; C[C@@H](C(F)(F)F)n1cnnc1c2cccc(n2
    )NC(=O)c3cccnc3OC; FC(F)(F)C(C)n1cnnc1c1
    cccc(NC(=O)c2cccnc2OC)n1; COc1ncccc1C(=O
    )Nc2cccc(n2)c3nncn3[C@@H](C)C(F)(F)F; CO
    c1ncccc1C(=O)Nc2cccc(n2)c3nncn3[CH](C)C(
    F)(F)F    		 2-methoxy-N-(6-{4-[(2S)-1,1,1-trifluoropropan-2-yl]-4H-1,2,4-triazol-3-yl}pyridin-2-yl)pyridine-3-carboxamide
    12743
    A1AWU    		 2 C20 H25 N10 O11 P InChI=1S/C20H25N10O11P/c2
    1-14-8-15(24-3-23-14)29(4
    -25-8)18-12(34)10(32)7(40
    -18)2-38-42(36,37)41-13-1
    1(33)6(1-31)39-19(13)30-5
    -26-9-16(30)27-20(22)28-1
    7(9)35/h3-7,10-13,18-19,3
    1-34H,1-2H2,(H,36,37)(H2,
    21,23,24)(H3,22,27,28,35);
    ZLNKIMYMVZHDPX-UHFFFAOYSA-N    		 NC1=Nc2n(cnc2C(=O)N1)[CH]3O[CH](CO)[CH](
    O)[CH]3O[P](O)(=O)OC[CH]4O[CH]([CH](O)[C
    H]4O)n5cnc6c(N)ncnc56; c1nc(c2c(n1)n(cn2
    )C3C(C(C(O3)COP(=O)(O)OC4C(C(OC4n5cnc6c5
    N=C(NC6=O)N)CO)O)O)O)N; NC1=Nc2n(cnc2C(=
    O)N1)[C@@H]3O[C@H](CO)[C@H](O)[C@H]3O[P]
    (O)(=O)OC[C@H]4O[C@@H]([C@H](O)[C@H]4O)n
    5cnc6c(N)ncnc56; NC1=Nc2c(ncn2C2OC(CO)C(
    O)C2OP(=O)(O)OCC2OC(n3cnc4c(N)ncnc43)C(O
    )C2O)C(=O)N1; c1nc(c2c(n1)n(cn2)[C@@H]3[
    C@@H]([C@H]([C@H](O3)COP(=O)(O)O[C@@H]4[
    C@H]([C@H](O[C@H]4n5cnc6c5N=C(NC6=O)N)CO
    )O)O)O)N    		 [(2~{R},3~{R},4~{R},5~{S})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl [(2~{R},3~{R},4~{S},5~{R})-2-(2-azanyl-6-oxidanylidene-1~{H}-purin-9-yl)-5-(hydroxymethyl)-4-oxidanyl-oxolan-3-yl] hydrogen phosphate
    12744
    A1AZE    		 3 C24 H25 Cl2 N5 O S InChI=1S/C24H25Cl2N5OS/c2
    5-19-15-27-24(29-22(19)20
    -7-8-21(26)33-20)28-17-5-
    3-16(4-6-17)23(32)31-13-9
    -18(10-14-31)30-11-1-2-12
    -30/h3-8,15,18H,1-2,9-14H
    2,(H,27,28,29);
    SZKUPGRFEZHAPU-UHFFFAOYSA-N    		 c1cc(ccc1C(=O)N2CCC(CC2)N3CCCC3)Nc4ncc(c
    (n4)c5ccc(s5)Cl)Cl; Clc1ccc(s1)c1nc(Nc2c
    cc(cc2)C(=O)N2CCC(CC2)N2CCCC2)ncc1Cl; Cl
    c1sc(cc1)c2nc(Nc3ccc(cc3)C(=O)N4CCC(CC4)
    N5CCCC5)ncc2Cl    		 (4-{[5-chloro-4-(5-chlorothiophen-2-yl)pyrimidin-2-yl]amino}phenyl)[4-(pyrrolidin-1-yl)piperidin-1-yl]methanone
    12745
    A1AZH    		 2 C3 H8 O5 S InChI=1S/C3H8O5S/c4-1-3(5
    )2-9(6,7)8/h3-5H,1-2H2,(H
    ,6,7,8)/t3-/m1/s1;
    YPFUJZAAZJXMIP-GSVOUGTGSA-N    		 C(C(CS(=O)(=O)O)O)O; OCC(O)CS(=O)(=O)O;
    OC[C@@H](O)C[S](O)(=O)=O; C([C@H](CS(=O)
    (=O)O)O)O; OC[CH](O)C[S](O)(=O)=O    		 (2R)-2,3-dihydroxypropane-1-sulfonic acid
    12746
    A1AZL    		 0 C21 H24 N6 O InChI=1S/C21H24N6O/c22-9-
    13-27-14-12-25-20(27)16-1
    -3-17(4-2-16)21(28)26-18-
    7-5-15(6-8-18)19-23-10-11
    -24-19/h1-8H,9-14,22H2,(H
    ,23,24)(H,26,28);
    MIXOGBPRHWAMGZ-UHFFFAOYSA-N    		 NCCN1CCN=C1c1ccc(cc1)C(=O)Nc1ccc(cc1)C1=
    NCCN1; c1cc(ccc1C2=NCCN2CCN)C(=O)Nc3ccc(
    cc3)C4=NCCN4; NCCN1CCN=C1c2ccc(cc2)C(=O)
    Nc3ccc(cc3)C4=NCCN4    		 4-[1-(2-aminoethyl)-4,5-dihydro-1H-imidazol-2-yl]-N-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]benzamide
    12747
    A1AZM    		 0 C15 H16 N6 O2 InChI=1S/C15H16N6O2/c16-1
    4(17)20-10-3-1-9(2-4-10)1
    3(22)23-12-7-5-11(6-8-12)
    21-15(18)19/h1-8H,(H4,16,
    17,20)(H4,18,19,21);
    JXJBQAMLLCEHTI-UHFFFAOYSA-N    		 O=C(Oc1ccc(cc1)NC(=N)N)c1ccc(NC(=N)N)cc1
    ; c1cc(ccc1C(=O)Oc2ccc(cc2)NC(=N)N)NC(=N
    )N; [H]/N=C(\N)/Nc1ccc(cc1)C(=O)Oc2ccc(c
    c2)N/C(=N\[H])/N; NC(=N)Nc1ccc(OC(=O)c2c
    cc(NC(N)=N)cc2)cc1    		 4-carbamimidamidophenyl 4-carbamimidamidobenzoate
    12748
    A1AZR    		 1 C37 H40 N4 O11 S2 InChI=1S/C37H40N4O11S2/c1
    -3-4-5-24-6-12-28(13-7-24
    )53(48,49)40-32-16-10-26(
    22-30(32)36(44)45)38-34(4
    2)18-19-35(43)39-27-11-17
    -33(31(23-27)37(46)47)41-
    54(50,51)29-14-8-25(9-15-
    29)20-21-52-2/h6-17,22-23
    ,40-41H,3-5,18-21H2,1-2H3
    ,(H,38,42)(H,39,43)(H,44,
    45)(H,46,47);
    ZUDKFHHJONZZCP-UHFFFAOYSA-N    		 CCCCc1ccc(cc1)S(=O)(=O)Nc2ccc(cc2C(=O)O)
    NC(=O)CCC(=O)Nc3ccc(c(c3)C(=O)O)NS(=O)(=
    O)c4ccc(cc4)CCOC; CCCCc1ccc(cc1)[S](=O)(
    =O)Nc2ccc(NC(=O)CCC(=O)Nc3ccc(N[S](=O)(=
    O)c4ccc(CCOC)cc4)c(c3)C(O)=O)cc2C(O)=O;
    O=S(=O)(Nc1ccc(NC(=O)CCC(=O)Nc2cc(C(=O)O
    )c(NS(=O)(=O)c3ccc(CCCC)cc3)cc2)cc1C(=O)
    O)c1ccc(CCOC)cc1    		 2-(4-butylbenzene-1-sulfonamido)-5-(4-{3-carboxy-4-[4-(2-methoxyethyl)benzene-1-sulfonamido]anilino}-4-oxobutanamido)benzoic acid
    12749
    A1AZS    		 1 C38 H42 N4 O10 S2 InChI=1S/C38H42N4O10S2/c1
    -3-5-7-25-9-15-29(16-10-2
    5)53(49,50)41-33-19-13-27
    (23-31(33)37(45)46)39-35(
    43)21-22-36(44)40-28-14-2
    0-34(32(24-28)38(47)48)42
    -54(51,52)30-17-11-26(12-
    18-30)8-6-4-2/h9-20,23-24
    ,41-42H,3-8,21-22H2,1-2H3
    ,(H,39,43)(H,40,44)(H,45,
    46)(H,47,48);
    MZGNMODGUUOXBI-UHFFFAOYSA-N    		 CCCCc1ccc(cc1)[S](=O)(=O)Nc2ccc(NC(=O)CC
    C(=O)Nc3ccc(N[S](=O)(=O)c4ccc(CCCC)cc4)c
    (c3)C(O)=O)cc2C(O)=O; CCCCc1ccc(cc1)S(=O
    )(=O)Nc2ccc(cc2C(=O)O)NC(=O)CCC(=O)Nc3cc
    c(c(c3)C(=O)O)NS(=O)(=O)c4ccc(cc4)CCCC;
    O=S(=O)(Nc1ccc(NC(=O)CCC(=O)Nc2cc(C(=O)O
    )c(NS(=O)(=O)c3ccc(CCCC)cc3)cc2)cc1C(=O)
    O)c1ccc(CCCC)cc1    		 3,3'-[(1,4-dioxobutane-1,4-diyl)bis(azanediyl)]bis[(4-butylbenzene-1-sulfonamido)benzoic acid]
    12750
    A1B
    ZINC000584905494    		 4 C5 H10 B O6 InChI=1S/C5H10BO6/c1-5-4(
    3(7)2-10-5)11-6(8,9)12-5/
    h3-4,7-9H,2H2,1H3/q-1/t3-
    ,4+,5+/m0/s1;
    GNABZUZRGYHKDZ-VPENINKCSA-N    		 [B-]1(O[C@@H]2[C@H](CO[C@@]2(O1)C)O)(O)O
    ; C[C@]12OC[C@H](O)[C@H]1O[B-](O)(O)O2;
    C21O[B-](OC1(OCC2O)C)(O)O; C[C]12OC[CH](
    O)[CH]1O[B-](O)(O)O2; [B-]1(OC2C(COC2(O1
    )C)O)(O)O    		 1-deoxy-alpha-L-xylulofuranose-1,2-borate
    12751
    A1C    		 1 C20 H23 Cl N2 O3 S InChI=1S/C20H23ClN2O3S/c1
    -3-10-23-19-8-7-17(12-16(
    19)6-9-20(23)24)22-27(25,
    26)13-15-5-4-14(2)18(21)1
    1-15/h4-5,7-8,11-12,22H,3
    ,6,9-10,13H2,1-2H3;
    DWKDMDLAHXJIMH-UHFFFAOYSA-N    		 CCCN1C(=O)CCc2cc(N[S](=O)(=O)Cc3ccc(C)c(
    Cl)c3)ccc12; c1(cc(Cl)c(C)cc1)CS(Nc3cc2C
    CC(N(CCC)c2cc3)=O)(=O)=O; CCCN1c2ccc(cc2
    CCC1=O)NS(=O)(=O)Cc3ccc(c(c3)Cl)C    		 1-(3-chloro-4-methylphenyl)-N-(2-oxo-1-propyl-1,2,3,4-tetrahydroquinolin-6-yl)methanesulfonamide
    12752
    A1D46    		 11 C21 H20 N4 O2 InChI=1S/C21H20N4O2/c26-2
    1-15(10-13-4-5-16-18(11-1
    3)24-12-23-16)20-17(25-21
    )2-1-3-19(20)27-14-6-8-22
    -9-7-14/h1-5,10-12,14,22H
    ,6-9H2,(H,23,24)(H,25,26);
    GEWYCLDNMSKZLN-UHFFFAOYSA-N    		 O=C1Nc2cccc(OC3CCNCC3)c2C1=Cc4ccc5[nH]cn
    c5c4; O=C\1Nc2cccc(OC3CCNCC3)c2C\1=C/c4c
    cc5[nH]cnc5c4; c1cc2c(c(c1)OC3CCNCC3)C(=
    Cc4ccc5c(c4)nc[nH]5)C(=O)N2    		 3-(1~{H}-benzimidazol-5-ylmethylidene)-4-piperidin-4-yloxy-1~{H}-indol-2-one;
    (Z)-3-((1H-benzo[d]imidazol-5-yl)methylene)-4-(piperidin-4-yloxy)indolin-2-one
    12753
    A1D47    		 11 C21 H19 N3 O3 InChI=1S/C21H19N3O3/c25-2
    1-15(10-13-4-5-16-18(11-1
    3)23-12-22-16)20-17(24-21
    )2-1-3-19(20)27-14-6-8-26
    -9-7-14/h1-5,10-12,14H,6-
    9H2,(H,22,23)(H,24,25)/b1
    5-10-;
    MLNIWJTYHTVNRA-GDNBJRDFSA-N    		 c1cc2c(c(c1)OC3CCOCC3)C(=Cc4ccc5c(c4)nc[
    nH]5)C(=O)N2; O=C\1Nc2cccc(OC3CCOCC3)c2C
    \1=C/c4ccc5[nH]cnc5c4; c1cc2c(c(c1)OC3CC
    OCC3)/C(=C/c4ccc5c(c4)nc[nH]5)/C(=O)N2;
    O=C1Nc2cccc(OC3CCOCC3)c2C1=Cc4ccc5[nH]cn
    c5c4    		 (3~{Z})-3-(1~{H}-benzimidazol-5-ylmethylidene)-4-(oxan-4-yloxy)-1~{H}-indol-2-one;
    (Z)-3-((1H-benzo[d]imidazol-5-yl)methylene)-4-((tetrahydro-2H-pyran-4-yl)oxy)indolin-2-one
    12754
    A1D48    		 13 C16 H11 N3 O2 InChI=1S/C16H11N3O2/c20-1
    4-3-1-2-12-15(14)10(16(21
    )19-12)6-9-4-5-11-13(7-9)
    18-8-17-11/h1-8,20H,(H,17
    ,18)(H,19,21)/b10-6-;
    SDUHFKYEVPUWDL-POHAHGRESA-N    		 c1cc2c(c(c1)O)/C(=C/c3ccc4c(c3)nc[nH]4)/
    C(=O)N2; Oc1cccc2NC(=O)C(=Cc3ccc4[nH]cnc
    4c3)c12; c1cc2c(c(c1)O)C(=Cc3ccc4c(c3)nc
    [nH]4)C(=O)N2; Oc1cccc2NC(=O)\C(=C/c3ccc
    4[nH]cnc4c3)c12    		 (3~{Z})-3-(1~{H}-benzimidazol-5-ylmethylidene)-4-oxidanyl-1~{H}-indol-2-one;
    (Z)-3-((1H-benzo[d]imidazol-5-yl)methylene)-4-hydroxyindolin-2-one
    12755
    A1D49    		 1 C19 H20 N4 O2 InChI=1S/C19H20N4O2/c1-2-
    9-25-15-6-3-13(4-7-15)18-
    11-20-19(24)23(18)14-5-8-
    16-17(10-14)22-12-21-16/h
    3-8,10,12,18H,2,9,11H2,1H
    3,(H,20,24)(H,21,22)/t18-
    /m1/s1;
    XHIKZWOEFZENIX-GOSISDBHSA-N    		 CCCOc1ccc(cc1)C2CNC(=O)N2c3ccc4c(c3)[nH]
    cn4; CCCOc1ccc(cc1)[CH]2CNC(=O)N2c3ccc4n
    c[nH]c4c3; CCCOc1ccc(cc1)[C@H]2CNC(=O)N2
    c3ccc4nc[nH]c4c3; CCCOc1ccc(cc1)[C@H]2CN
    C(=O)N2c3ccc4c(c3)[nH]cn4    		 (5~{S})-1-(3~{H}-benzimidazol-5-yl)-5-(4-propoxyphenyl)imidazolidin-2-one;
    PQ912
    12756
    A1D54    		 1 C20 H18 F6 N4 O InChI=1S/C20H18F6N4O/c21-
    19(22,23)17(6-7-17)10-14-
    12-27-16(29-14)11-18(31,2
    0(24,25)26)13-2-4-15(5-3-
    13)30-9-1-8-28-30/h1-5,8-
    9,12,31H,6-7,10-11H2,(H,2
    7,29)/t18-/m0/s1;
    UJINBEQCDMOAHM-SFHVURJKSA-N    		 c1cnn(c1)c2ccc(cc2)[C@@](Cc3[nH]c(cn3)CC
    4(CC4)C(F)(F)F)(C(F)(F)F)O; O[C](Cc1[nH]
    c(CC2(CC2)C(F)(F)F)cn1)(c3ccc(cc3)n4cccn
    4)C(F)(F)F; O[C@@](Cc1[nH]c(CC2(CC2)C(F)
    (F)F)cn1)(c3ccc(cc3)n4cccn4)C(F)(F)F; c1
    cnn(c1)c2ccc(cc2)C(Cc3[nH]c(cn3)CC4(CC4)
    C(F)(F)F)(C(F)(F)F)O    		 (2~{S})-1,1,1-tris(fluoranyl)-2-(4-pyrazol-1-ylphenyl)-3-[5-[[1-(trifluoromethyl)cyclopropyl]methyl]-1~{H}-imidazol-2-yl]propan-2-ol;
    MK-5046
    12757
    A1D59    		 1 C24 H24 N4 O2 InChI=1S/C24H24N4O2/c29-2
    1-10-14-28(15-11-21)23-17
    -20(9-13-26-23)19-8-12-25
    -22(16-19)27-24(30)7-6-18
    -4-2-1-3-5-18/h1-9,12-13,
    16-17,21,29H,10-11,14-15H
    2,(H,25,27,30);
    LLCXZJGKTNDVLE-UHFFFAOYSA-N    		 c1ccc(cc1)C=CC(=O)Nc2cc(ccn2)c3ccnc(c3)N
    4CCC(CC4)O; c1ccc(cc1)/C=C/C(=O)Nc2cc(cc
    n2)c3ccnc(c3)N4CCC(CC4)O; OC1CCN(CC1)c2c
    c(ccn2)c3ccnc(NC(=O)C=Cc4ccccc4)c3; OC1C
    CN(CC1)c2cc(ccn2)c3ccnc(NC(=O)/C=C/c4ccc
    cc4)c3    		 (~{E})-~{N}-[4-[2-(4-oxidanylpiperidin-1-yl)pyridin-4-yl]pyridin-2-yl]-3-phenyl-prop-2-enamide
    12758
    A1D5A    		 2 C22 H29 Cl O6 InChI=1S/C22H29ClO6/c23-1
    5-6-5-7-17(12-15)29-14-16
    (24)10-11-19-18(20(25)13-
    21(19)26)8-3-1-2-4-9-22(2
    7)28/h1,3,5-7,10-12,16,18
    -21,24-26H,2,4,8-9,13-14H
    2,(H,27,28)/b3-1-,11-10+/
    t16-,18-,19-,20+,21-/m1/s
    1;
    VJGGHXVGBSZVMZ-QIZQQNKQSA-N    		 O[C@@H](COc1cccc(Cl)c1)\C=C\[C@H]2[C@H](
    O)C[C@H](O)[C@@H]2C\C=C/CCCC(O)=O; O[CH]
    (COc1cccc(Cl)c1)C=C[CH]2[CH](O)C[CH](O)[
    CH]2CC=CCCCC(O)=O; c1cc(cc(c1)Cl)OCC(C=C
    C2C(CC(C2CC=CCCCC(=O)O)O)O)O; c1cc(cc(c1
    )Cl)OC[C@@H](/C=C/[C@H]2[C@@H](C[C@@H]([
    C@@H]2C/C=C\CCCC(=O)O)O)O)O    		 (~{Z})-7-[(1~{R},2~{R},3~{R},5~{S})-2-[(~{E},3~{R})-4-(3-chloranylphenoxy)-3-oxidanyl-but-1-enyl]-3,5-bis(oxidanyl)cyclopentyl]hept-5-enoic acid;
    cloprostenol
    12759
    A1D5B    		 0 C7 H16 N2 O2 InChI=1S/C7H16N2O2/c1-11-
    7(10)6(9)4-2-3-5-8/h6H,2-
    5,8-9H2,1H3/t6-/m0/s1;
    KPNBUPJZFJCCIQ-LURJTMIESA-N    		 COC(=O)[CH](N)CCCCN; COC(=O)C(CCCCN)N; C
    OC(=O)[C@H](CCCCN)N; COC(=O)[C@@H](N)CCC
    CN    		 methyl (2~{S})-2,6-bis(azanyl)hexanoate;
    Methyl lysinate
    12760
    A1D5C    		 20 C22 H20 N4 O3 InChI=1S/C22H20N4O3/c1-13
    (27)26-8-7-15(11-26)29-20
    -4-2-3-18-21(20)16(22(28)
    25-18)9-14-5-6-17-19(10-1
    4)24-12-23-17/h2-6,9-10,1
    2,15H,7-8,11H2,1H3,(H,23,
    24)(H,25,28)/b16-9-/t15-/
    m1/s1;
    VSPYYDBQSOJOEX-AVIKPIRVSA-N    		 CC(=O)N1CC[C@H](C1)Oc2cccc3c2/C(=C/c4ccc
    5c(c4)nc[nH]5)/C(=O)N3; CC(=O)N1CCC(C1)O
    c2cccc3c2C(=Cc4ccc5c(c4)nc[nH]5)C(=O)N3;
    CC(=O)N1CC[CH](C1)Oc2cccc3NC(=O)C(=Cc4c
    cc5[nH]cnc5c4)c23; CC(=O)N1CC[C@H](C1)Oc
    2cccc3NC(=O)C(=C/c4ccc5[nH]cnc5c4)\c23    		 (3~{Z})-3-(1~{H}-benzimidazol-5-ylmethylidene)-4-[(3~{R})-1-ethanoylpyrrolidin-3-yl]oxy-1~{H}-indol-2-one
    12761
    A1D5D    		 1 C38 H49 N5 O2 InChI=1S/C38H49N5O2/c1-29
    (19-22-39)27-38(2,3)28-41
    -36(44)35(26-32-16-11-15-
    31-14-7-8-18-34(31)32)42-
    37(45)43(24-20-30-12-5-4-
    6-13-30)25-21-33-17-9-10-
    23-40-33/h4-18,23,29,35H,
    19-22,24-28,39H2,1-3H3,(H
    ,41,44)(H,42,45)/t29-,35+
    /m1/s1;
    MZKKCMXXGCRPGX-UYHPJTEGSA-N    		 CC(CCN)CC(C)(C)CNC(=O)C(Cc1cccc2c1cccc2)
    NC(=O)N(CCc3ccccc3)CCc4ccccn4; C[C@H](CC
    N)CC(C)(C)CNC(=O)[C@H](Cc1cccc2c1cccc2)N
    C(=O)N(CCc3ccccc3)CCc4ccccn4; C[C@H](CCN
    )CC(C)(C)CNC(=O)[C@H](Cc1cccc2ccccc12)NC
    (=O)N(CCc3ccccc3)CCc4ccccn4; C[CH](CCN)C
    C(C)(C)CNC(=O)[CH](Cc1cccc2ccccc12)NC(=O
    )N(CCc3ccccc3)CCc4ccccn4    		 (2~{S})-~{N}-[(4~{S})-6-azanyl-2,2,4-trimethyl-hexyl]-3-naphthalen-1-yl-2-[[2-phenylethyl(2-pyridin-2-ylethyl)carbamoyl]amino]propanamide;
    L797591
    12762
    A1D5E    		 0 C8 H15 N3 O4 InChI=1S/C8H15N3O4/c9-1-2
    -10-8(14)15-5-3-6(7(12)13
    )11-4-5/h5-6,11H,1-4,9H2,
    (H,10,14)(H,12,13)/t5-,6+
    /m1/s1;
    JPXWXGCURGFPEP-RITPCOANSA-N    		 NCCNC(=O)O[CH]1CN[CH](C1)C(O)=O; NCCNC(=
    O)O[C@H]1CN[C@@H](C1)C(O)=O; C1C(CNC1C(=
    O)O)OC(=O)NCCN; C1[C@H](CN[C@@H]1C(=O)O)
    OC(=O)NCCN    		 (2~{S},4~{R})-4-(2-azanylethylcarbamoyloxy)pyrrolidine-2-carboxylic acid;
    4-((((2-AMINOETHYL)AMINO)CARBONYL)OXY)-L-PROLINE, (4R)-
    12763
    A1D5I    		 1 C19 H20 Br2 N6 O4 S InChI=1S/C19H20Br2N6O4S/c
    1-2-7-26-32(28,29)27-17-1
    6(13-3-5-14(20)6-4-13)18(
    25-12-24-17)30-8-9-31-19-
    22-10-15(21)11-23-19/h3-6
    ,10-12,26H,2,7-9H2,1H3,(H
    ,24,25,27);
    JGCMEBMXRHSZKX-UHFFFAOYSA-N    		 CCCNS(=O)(=O)Nc1c(c(ncn1)OCCOc2ncc(cn2)B
    r)c3ccc(cc3)Br; CCCN[S](=O)(=O)Nc1ncnc(O
    CCOc2ncc(Br)cn2)c1c3ccc(Br)cc3    		 6-[2-(5-bromanylpyrimidin-2-yl)oxyethoxy]-5-(4-bromophenyl)-~{N}-(propylsulfamoyl)pyrimidin-4-amine;
    Macitentan
    12764
    A1D5J    		 1 C22 H22 N2 O4 InChI=1S/C22H22N2O4/c1-15
    -14-16(2)24-21(23-15)28-1
    9(20(25)26)22(27-3,17-10-
    6-4-7-11-17)18-12-8-5-9-1
    3-18/h4-14,19H,1-3H3,(H,2
    5,26)/t19-/m1/s1;
    OUJTZYPIHDYQMC-LJQANCHMSA-N    		 COC([C@H](Oc1nc(C)cc(C)n1)C(O)=O)(c2cccc
    c2)c3ccccc3; Cc1cc(nc(n1)O[C@H](C(=O)O)C
    (c2ccccc2)(c3ccccc3)OC)C; COC([CH](Oc1nc
    (C)cc(C)n1)C(O)=O)(c2ccccc2)c3ccccc3; Cc
    1cc(nc(n1)OC(C(=O)O)C(c2ccccc2)(c3ccccc3
    )OC)C    		 (2~{S})-2-(4,6-dimethylpyrimidin-2-yl)oxy-3-methoxy-3,3-diphenyl-propanoic acid;
    Ambrisentan
    12765
    A1D5L    		 1 C19 H16 N6 O4 S InChI=1S/C19H16N6O4S/c1-1
    2-10-21-17(19(23-12)28-2)
    25-30(26,27)15-4-3-9-20-1
    6(15)13-5-7-14(8-6-13)18-
    24-22-11-29-18/h3-11H,1-2
    H3,(H,21,25);
    FJHHZXWJVIEFGJ-UHFFFAOYSA-N    		 COc1nc(C)cnc1N[S](=O)(=O)c2cccnc2c3ccc(c
    c3)c4ocnn4; Cc1cnc(c(n1)OC)NS(=O)(=O)c2c
    ccnc2c3ccc(cc3)c4nnco4    		 ~{N}-(3-methoxy-5-methyl-pyrazin-2-yl)-2-[4-(1,3,4-oxadiazol-2-yl)phenyl]pyridine-3-sulfonamide;
    Zibotentan
    12766
    A1D5N    		 1 C25 H33 N3 O3 S InChI=1S/C25H33N3O3S/c1-5
    -19(6-2)28-22-10-9-17(25(
    31)26-18(12-16(3)4)14-24(
    29)30)13-21(22)27-23(28)1
    5-20-8-7-11-32-20/h7-11,1
    3,16,18-19H,5-6,12,14-15H
    2,1-4H3,(H,26,31)(H,29,30
    )/t18-/m0/s1;
    VCQKKZXFASLXAH-SFHVURJKSA-N    		 CCC(CC)n1c2ccc(cc2nc1Cc3cccs3)C(=O)NC(CC
    (C)C)CC(=O)O; CCC(CC)n1c2ccc(cc2nc1Cc3cc
    cs3)C(=O)N[C@@H](CC(C)C)CC(=O)O; CCC(CC)
    n1c(Cc2sccc2)nc3cc(ccc13)C(=O)N[CH](CC(C
    )C)CC(O)=O; CCC(CC)n1c(Cc2sccc2)nc3cc(cc
    c13)C(=O)N[C@@H](CC(C)C)CC(O)=O    		 (3~{S})-5-methyl-3-[[1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazol-5-yl]carbonylamino]hexanoic acid;
    CMF019
    12767
    A1D5P    		 0 C9 H11 N O4 InChI=1S/C9H11NO4/c10-7(9
    (13)14)8(12)5-1-3-6(11)4-
    2-5/h1-4,7-8,11-12H,10H2,
    (H,13,14)/t7-,8+/m1/s1;
    RKCRKDKQUDBXAU-SFYZADRCSA-N    		 c1cc(ccc1[C@@H]([C@H](C(=O)O)N)O)O; N[C@
    H]([C@@H](O)c1ccc(O)cc1)C(O)=O; c1cc(ccc
    1C(C(C(=O)O)N)O)O; N[CH]([CH](O)c1ccc(O)
    cc1)C(O)=O    		 (2~{R},3~{S})-2-azanyl-3-(4-hydroxyphenyl)-3-oxidanyl-propanoic acid;
    (betaS)-beta-hydroxy-D-tyrosine
    12768
    A1D5S    		 1 C28 H32 F2 N2 O InChI=1S/C28H32F2N2O/c29-
    26-12-8-24(9-13-26)28(25-
    10-14-27(30)15-11-25)33-2
    2-21-32-19-17-31(18-20-32
    )16-4-7-23-5-2-1-3-6-23/h
    1-3,5-6,8-15,28H,4,7,16-2
    2H2;
    NAUWTFJOPJWYOT-UHFFFAOYSA-N    		 c1ccc(cc1)CCCN2CCN(CC2)CCOC(c3ccc(cc3)F)
    c4ccc(cc4)F; Fc1ccc(cc1)C(OCCN2CCN(CCCc3
    ccccc3)CC2)c4ccc(F)cc4    		 1-[2-[bis(4-fluorophenyl)methoxy]ethyl]-4-(3-phenylpropyl)piperazine;
    Vanoxerine
    12769
    A1D5U    		 1 C14 H19 N O2 InChI=1S/C14H19NO2/c1-17-
    14(16)13(11-7-3-2-4-8-11)
    12-9-5-6-10-15-12/h2-4,7-
    8,12-13,15H,5-6,9-10H2,1H
    3/t12-,13-/m1/s1;
    DUGOZIWVEXMGBE-CHWSQXEVSA-N    		 COC(=O)[CH]([CH]1CCCCN1)c2ccccc2; COC(=O
    )[C@@H]([C@H]1CCCCN1)c2ccccc2; COC(=O)[C
    @H](c1ccccc1)[C@H]2CCCCN2; COC(=O)C(c1cc
    ccc1)C2CCCCN2    		 methyl (2~{R})-2-phenyl-2-[(2~{R})-piperidin-2-yl]ethanoate;
    Dexmethylphenidate
    12770
    A1D64    		 0 C9 H12 N2 O2 S InChI=1S/C9H12N2O2S/c10-6
    -1-3-7(4-2-6)14-5-8(11)9(
    12)13/h1-4,8H,5,10-11H2,(
    H,12,13)/t8-/m0/s1;
    MKNUDZLYGPHPRY-QMMMGPOBSA-N    		 N[C@@H](CSc1ccc(N)cc1)C(O)=O; c1cc(ccc1N
    )SCC(C(=O)O)N; c1cc(ccc1N)SC[C@@H](C(=O)
    O)N; N[CH](CSc1ccc(N)cc1)C(O)=O    		 (2~{R})-3-(4-aminophenyl)sulfanyl-2-azanyl-propanoic acid;
    S-(4-aminophenyl)cysteine
    12771
    A1D67    		 1 C6 H11 N3 S InChI=1S/C6H11N3S/c1-4-5(
    2-3-7)10-6(8)9-4/h2-3,7H2
    ,1H3,(H2,8,9);
    LHVRFUVVRXGZPV-UHFFFAOYSA-N    		 Cc1c(sc(n1)N)CCN; Cc1nc(N)sc1CCN 5-(2-azanylethyl)-4-methyl-1,3-thiazol-2-amine;
    Amthamine
    12772
    A1D68    		 3 C14 H12 Cl N3 O S InChI=1S/C14H12ClN3OS/c1-
    18(9-3-5-10(19-2)6-4-9)12
    -11-7-8-20-13(11)17-14(15
    )16-12/h3-8H,1-2H3;
    MKRYUWBRVWYRBJ-UHFFFAOYSA-N    		 COc1ccc(cc1)N(C)c2nc(Cl)nc3sccc23; CN(c1
    ccc(cc1)OC)c2c3ccsc3nc(n2)Cl    		 2-chloranyl-~{N}-(4-methoxyphenyl)-~{N}-methyl-thieno[2,3-d]pyrimidin-4-amine
    12773
    A1D69    		 2 C14 H12 Cl N3 O S InChI=1S/C14H12ClN3OS/c1-
    18(9-3-5-10(19-2)6-4-9)13
    -12-11(7-8-20-12)16-14(15
    )17-13/h3-8H,1-2H3;
    HORXFYJUOOLKSX-UHFFFAOYSA-N    		 CN(c1ccc(cc1)OC)c2c3c(ccs3)nc(n2)Cl; COc
    1ccc(cc1)N(C)c2nc(Cl)nc3ccsc23    		 2-chloranyl-~{N}-(4-methoxyphenyl)-~{N}-methyl-thieno[3,2-d]pyrimidin-4-amine
    12774
    A1D6G    		 0 C50 H72 N4 O15 InChI=1S/C50H72N4O15/c1-1
    3-37-50(8)42(52-48(62)69-
    50)29(4)38(55)27(2)25-49(
    7,63-12)43(68-46-40(57)36
    (53(9)10)23-28(3)65-46)30
    (5)41(31(6)45(60)66-37)67
    -47(61)51-20-16-22-64-21-
    15-14-17-32-18-19-33-35(2
    4-32)54(11)26-34(39(33)56
    )44(58)59/h18-19,24,26-31
    ,36-37,40-43,46,57H,13,15
    -16,20-23,25H2,1-12H3,(H,
    51,61)(H,52,62)(H,58,59)/
    t27-,28-,29+,30+,31-,36+,
    37-,40-,41+,42-,43-,46+,4
    9-,50-/m1/s1;
    RMPFIFXYVGYBFO-AUSRKKLMSA-N    		 CC[CH]1OC(=O)[CH](C)[CH](OC(=O)NCCCOCCC#
    Cc2ccc3C(=O)C(=CN(C)c3c2)C(O)=O)[CH](C)[
    CH](O[CH]4O[CH](C)C[CH]([CH]4O)N(C)C)[C]
    (C)(C[CH](C)C(=O)[CH](C)[CH]5NC(=O)O[C]1
    5C)OC; CCC1C2(C(C(C(=O)C(CC(C(C(C(C(C(=O
    )O1)C)OC(=O)NCCCOCCC#Cc3ccc4c(c3)N(C=C(C
    4=O)C(=O)O)C)C)OC5C(C(CC(O5)C)N(C)C)O)(C
    )OC)C)C)NC(=O)O2)C; CC[C@H]1OC(=O)[C@H](
    C)[C@@H](OC(=O)NCCCOCCC#Cc2ccc3C(=O)C(=C
    N(C)c3c2)C(O)=O)[C@H](C)[C@@H](O[C@@H]4O
    [C@H](C)C[C@@H]([C@H]4O)N(C)C)[C@@](C)(C
    [C@@H](C)C(=O)[C@H](C)[C@H]5NC(=O)O[C@]1
    5C)OC; CC[C@@H]1[C@@]2([C@@H]([C@H](C(=O
    )[C@@H](C[C@@]([C@@H]([C@H]([C@@H]([C@H]
    (C(=O)O1)C)OC(=O)NCCCOCCC#Cc3ccc4c(c3)N(
    C=C(C4=O)C(=O)O)C)C)O[C@H]5[C@@H]([C@H](
    C[C@H](O5)C)N(C)C)O)(C)OC)C)C)NC(=O)O2)C    		 7-[4-[3-[[(1~{S},2~{R},5~{R},6~{S},7~{S},8~{R},9~{R},11~{R},13~{R},14~{R})-8-[(2~{S},3~{R},4~{S},6~{R})-4-(dimethylamino)-6-methyl-3-oxidanyl-oxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-4,12,16-tris(oxidanylidene)-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-6-yl]oxycarbonylamino]propoxy]but-1-ynyl]-1-methyl-4-oxidanylidene-quinoline-3-carboxylic acid;
    MCX-190
    12775
    A1D6I    		 2 C22 H18 F N7 InChI=1S/C22H18FN7/c1-14-
    5-4-8-18(27-14)22-21(15-9
    -10-20-25-13-26-30(20)12-
    15)28-19(29-22)11-24-17-7
    -3-2-6-16(17)23/h2-10,12-
    13,24H,11H2,1H3,(H,28,29);
    FJCDSQATIJKQKA-UHFFFAOYSA-N    		 Cc1cccc(n1)c2c(nc([nH]2)CNc3ccccc3F)c4cc
    c5ncnn5c4; Cc1cccc(n1)c2[nH]c(CNc3ccccc3
    F)nc2c4ccc5ncnn5c4    		 2-fluoranyl-~{N}-[[5-(6-methylpyridin-2-yl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1~{H}-imidazol-2-yl]methyl]aniline;
    Vactosertib
    12776
    A1D6J    		 1 C25 H27 N5 O2 InChI=1S/C25H27N5O2/c1-16
    -13-21(28-29(3)25(16)31)2
    4-27-22-15-26-20(19-9-11-
    32-12-10-19)14-23(22)30(2
    4)17(2)18-7-5-4-6-8-18/h4
    -8,13-15,17,19H,9-12H2,1-
    3H3/t17-/m0/s1;
    QNFGQQDKBYVNAS-KRWDZBQOSA-N    		 CC1=CC(=NN(C1=O)C)c2nc3cnc(cc3n2[C@@H](C
    )c4ccccc4)C5CCOCC5; C[CH](n1c2cc(ncc2nc1
    C3=NN(C)C(=O)C(=C3)C)C4CCOCC4)c5ccccc5;
    C[C@H](n1c2cc(ncc2nc1C3=NN(C)C(=O)C(=C3)
    C)C4CCOCC4)c5ccccc5; CC1=CC(=NN(C1=O)C)c
    2nc3cnc(cc3n2C(C)c4ccccc4)C5CCOCC5    		 2,4-dimethyl-6-[6-(oxan-4-yl)-1-[(1~{S})-1-phenylethyl]imidazo[4,5-c]pyridin-2-yl]pyridazin-3-one;
    BRD4 Inhibitor-10
    12777
    A1D6Q    		 2 C30 H18 O10 InChI=1S/C30H18O10/c31-15
    -4-1-13(2-5-15)24-12-23(3
    8)29-21(36)10-20(35)27(30
    (29)40-24)17-7-14(3-6-18(
    17)33)25-11-22(37)28-19(3
    4)8-16(32)9-26(28)39-25/h
    1-12,31-36H;
    YUSWMAULDXZHPY-UHFFFAOYSA-N    		 Oc1ccc(cc1)C2=CC(=O)c3c(O)cc(O)c(c3O2)c4
    cc(ccc4O)C5=CC(=O)c6c(O)cc(O)cc6O5; c1cc
    (ccc1C2=CC(=O)c3c(cc(c(c3O2)c4cc(ccc4O)C
    5=CC(=O)c6c(cc(cc6O5)O)O)O)O)O    		 8-[5-[5,7-bis(oxidanyl)-4-oxidanylidene-chromen-2-yl]-2-oxidanyl-phenyl]-2-(4-hydroxyphenyl)-5,7-bis(oxidanyl)chromen-4-one;
    Amentoflavone
    12778
    A1D6Y    		 1 C10 H10 O4 InChI=1S/C10H10O4/c1-2-14
    -10(13)8-6-4-3-5-7(8)9(11
    )12/h3-6H,2H2,1H3,(H,11,1
    2);
    YWWHKOHZGJFMIE-UHFFFAOYSA-N    		 CCOC(=O)c1ccccc1C(O)=O; CCOC(=O)c1ccccc1
    C(=O)O    		 2-ethoxycarbonylbenzoic acid;
    monoethyl phthalate
    12779
    A1D7A    		 3 C15 H11 Cl N4 O2 S InChI=1S/C15H11ClN4O2S/c1
    -22-8-2-3-11-10(6-8)17-12
    (21)7-20(11)14-13-9(4-5-2
    3-13)18-15(16)19-14/h2-6H
    ,7H2,1H3,(H,17,21);
    IMWRGLVTHDEING-UHFFFAOYSA-N    		 COc1ccc2N(CC(=O)Nc2c1)c3nc(Cl)nc4ccsc34;
    COc1ccc2c(c1)NC(=O)CN2c3c4c(ccs4)nc(n3)
    Cl    		 4-(2-chloranylthieno[3,2-d]pyrimidin-4-yl)-7-methoxy-1,3-dihydroquinoxalin-2-one
    12780
    A1D7Y    		 1 C8 H10 O3 InChI=1S/C8H10O3/c1-5-3-6
    (9)4-7(11-2)8(5)10/h3-4,9
    -10H,1-2H3;
    RNDWEMBYMPZABZ-UHFFFAOYSA-N    		 COc1cc(O)cc(C)c1O; Cc1cc(cc(c1O)OC)O 2-methoxy-6-methyl-benzene-1,4-diol;
    62AA03E1HR
    12781
    A1D7Z    		 1 C9 H12 O2 InChI=1S/C9H12O2/c1-5-4-8
    (10)6(2)7(3)9(5)11/h4,10-
    11H,1-3H3;
    AUFZRCJENRSRLY-UHFFFAOYSA-N    		 Cc1cc(O)c(C)c(C)c1O; Cc1cc(c(c(c1O)C)C)O 2,3,5-trimethylbenzene-1,4-diol;
    Trimethylhydroquinone
    12782
    A1D82    		 1 C24 H26 N4 O3 InChI=1S/C24H26N4O3/c1-14
    -3-4-20(29)15(2)22(14)18-
    11-17(12-19(23(18)25)24(2
    6)30)16-5-6-27-21(13-16)2
    8-7-9-31-10-8-28/h3-6,11-
    13,29H,7-10,25H2,1-2H3,(H
    2,26,30);
    YNPXBUGWZQVVNF-UHFFFAOYSA-N    		 Cc1ccc(c(c1c2cc(cc(c2N)C(=O)N)c3ccnc(c3)
    N4CCOCC4)C)O; Cc1ccc(O)c(C)c1c2cc(cc(C(N
    )=O)c2N)c3ccnc(c3)N4CCOCC4    		 2-azanyl-3-(2,6-dimethyl-3-oxidanyl-phenyl)-5-(2-morpholin-4-ylpyridin-4-yl)benzamide
    12783
    A1D83    		 1 C20 H19 N3 O2 InChI=1S/C20H19N3O2/c1-11
    -3-4-17(24)12(2)18(11)15-
    9-14(13-5-7-23-8-6-13)10-
    16(19(15)21)20(22)25/h3-1
    0,24H,21H2,1-2H3,(H2,22,2
    5);
    WMCIJTOVEOXHKF-UHFFFAOYSA-N    		 Cc1ccc(O)c(C)c1c2cc(cc(C(N)=O)c2N)c3ccnc
    c3; Cc1ccc(c(c1c2cc(cc(c2N)C(=O)N)c3ccnc
    c3)C)O    		 2-azanyl-3-(2,6-dimethyl-3-oxidanyl-phenyl)-5-pyridin-4-yl-benzamide
    12784
    A1D84    		 1 C24 H27 N5 O2 InChI=1S/C24H27N5O2/c1-13
    -3-4-20(30)14(2)22(13)18-
    9-16(10-19(23(18)26)24(27
    )31)15-5-7-28-21(11-15)29
    -8-6-17(25)12-29/h3-5,7,9
    -11,17,30H,6,8,12,25-26H2
    ,1-2H3,(H2,27,31)/t17-/m1
    /s1;
    OVPMEUICXCKOJF-QGZVFWFLSA-N    		 Cc1ccc(c(c1c2cc(cc(c2N)C(=O)N)c3ccnc(c3)
    N4CCC(C4)N)C)O; Cc1ccc(O)c(C)c1c2cc(cc(C
    (N)=O)c2N)c3ccnc(c3)N4CC[CH](N)C4; Cc1cc
    c(O)c(C)c1c2cc(cc(C(N)=O)c2N)c3ccnc(c3)N
    4CC[C@@H](N)C4; Cc1ccc(c(c1c2cc(cc(c2N)C
    (=O)N)c3ccnc(c3)N4CC[C@H](C4)N)C)O    		 2-azanyl-5-[2-[(3~{R})-3-azanylpyrrolidin-1-yl]pyridin-4-yl]-3-(2,6-dimethyl-3-oxidanyl-phenyl)benzamide
    12785
    A1D85    		 1 C25 H29 N5 O2 InChI=1S/C25H29N5O2/c1-15
    -4-5-21(31)16(2)23(15)19-
    12-18(13-20(24(19)26)25(2
    7)32)17-6-8-29-22(14-17)3
    0-10-3-7-28-9-11-30/h4-6,
    8,12-14,28,31H,3,7,9-11,2
    6H2,1-2H3,(H2,27,32);
    CKVRYWYZRXYQOU-UHFFFAOYSA-N    		 Cc1ccc(O)c(C)c1c2cc(cc(C(N)=O)c2N)c3ccnc
    (c3)N4CCCNCC4; Cc1ccc(c(c1c2cc(cc(c2N)C(
    =O)N)c3ccnc(c3)N4CCCNCC4)C)O    		 2-azanyl-5-[2-(1,4-diazepan-1-yl)pyridin-4-yl]-3-(2,6-dimethyl-3-oxidanyl-phenyl)benzamide
    12786
    A1D8E    		 10 C20 H13 F6 N3 O2 S InChI=1S/C20H13F6N3O2S/c1
    -18(10-28,11-31-16-8-12(9
    -27)2-7-15(16)19(21,22)23
    )29-17(30)13-3-5-14(6-4-1
    3)32-20(24,25)26/h2-8H,11
    H2,1H3,(H,29,30)/t18-/m0/
    s1;
    WTERNLDOAPYGJD-SFHVURJKSA-N    		 C[C](COc1cc(ccc1C(F)(F)F)C#N)(NC(=O)c2cc
    c(SC(F)(F)F)cc2)C#N; C[C@](COc1cc(ccc1C(
    F)(F)F)C#N)(NC(=O)c2ccc(SC(F)(F)F)cc2)C#
    N; CC(COc1cc(ccc1C(F)(F)F)C#N)(C#N)NC(=O
    )c2ccc(cc2)SC(F)(F)F; C[C@@](COc1cc(ccc1
    C(F)(F)F)C#N)(C#N)NC(=O)c2ccc(cc2)SC(F)(
    F)F    		 ~{N}-[(2~{S})-2-cyano-1-[5-cyano-2-(trifluoromethyl)phenoxy]propan-2-yl]-4-(trifluoromethylsulfanyl)benzamide;
    monepantel
    12787
    A1D8I    		 3 C17 H16 N4 S InChI=1S/C17H16N4S/c1-11-
    18-14-7-9-22-16(14)17(19-
    11)21(3)13-4-5-15-12(10-1
    3)6-8-20(15)2/h4-10H,1-3H
    3;
    WTDOSEGYWYJIAO-UHFFFAOYSA-N    		 Cc1nc2ccsc2c(n1)N(C)c3ccc4c(c3)ccn4C; Cn
    1ccc2cc(ccc12)N(C)c3nc(C)nc4ccsc34    		 ~{N},2-dimethyl-~{N}-(1-methylindol-5-yl)thieno[3,2-d]pyrimidin-4-amine
    12788
    A1D8M    		 1 C25 H26 F N3 O5 InChI=1S/C25H26FN3O5/c1-3
    -21(33-18-9-6-16(7-10-18)
    22(31)15-4-5-15)25-28-23(
    29-34-25)17-8-11-19(20(26
    )12-17)24(32)27-14(2)13-3
    0/h6-12,14-15,21,30H,3-5,
    13H2,1-2H3,(H,27,32)/t14-
    ,21-/m1/s1;
    LRXRIKVDAVVQCP-SPLOXXLWSA-N    		 CC[C@@H](Oc1ccc(cc1)C(=O)C2CC2)c3onc(n3)
    c4ccc(C(=O)N[C@H](C)CO)c(F)c4; CCC(c1nc(
    no1)c2ccc(c(c2)F)C(=O)NC(C)CO)Oc3ccc(cc3
    )C(=O)C4CC4; CC[C@H](c1nc(no1)c2ccc(c(c2
    )F)C(=O)N[C@H](C)CO)Oc3ccc(cc3)C(=O)C4CC
    4; CC[CH](Oc1ccc(cc1)C(=O)C2CC2)c3onc(n3
    )c4ccc(C(=O)N[CH](C)CO)c(F)c4    		 4-[5-[(1~{R})-1-(4-cyclopropylcarbonylphenoxy)propyl]-1,2,4-oxadiazol-3-yl]-2-fluoranyl-~{N}-[(2~{R})-1-oxidanylpropan-2-yl]benzamide;
    Firuglipel
    12789
    A1D8X    		 2 C10 H11 F N2 O InChI=1S/C10H11FN2O/c1-6-
    7(3-2-4-8(6)11)9-5-14-10(
    12)13-9/h2-4,9H,5H2,1H3,(
    H2,12,13)/t9-/m1/s1;
    IOHOUWIYOVWGHV-SECBINFHSA-N    		 Cc1c(F)cccc1[C@H]2COC(=N2)N; Cc1c(F)cccc
    1[CH]2COC(=N2)N; Cc1c(cccc1F)[C@H]2COC(=
    N2)N; Cc1c(cccc1F)C2COC(=N2)N    		 (4~{S})-4-(3-fluoranyl-2-methyl-phenyl)-1,3-oxazolidin-2-amine
    12790
    A1D8Y    		 1 C23 H28 N4 O4 S InChI=1S/C23H28N4O4S/c1-1
    6(2)22-25-23(31-26-22)27-
    12-10-17(11-13-27)15-30-1
    9-6-9-21(24-14-19)18-4-7-
    20(8-5-18)32(3,28)29/h4-9
    ,14,16-17H,10-13,15H2,1-3
    H3;
    AYJRTVVIBJSSKN-UHFFFAOYSA-N    		 CC(C)c1noc(n1)N2CCC(CC2)COc3ccc(nc3)c4cc
    c(cc4)[S](C)(=O)=O; CC(C)c1nc(on1)N2CCC(
    CC2)COc3ccc(nc3)c4ccc(cc4)S(=O)(=O)C    		 5-[4-[[6-(4-methylsulfonylphenyl)pyridin-3-yl]oxymethyl]piperidin-1-yl]-3-propan-2-yl-1,2,4-oxadiazole;
    GSK1292263
    12791
    A1D9H    		 1 C27 H41 N5 O5 InChI=1S/C27H41N5O5/c1-26
    (2,3)21(32-25(36)37-27(4,
    5)6)24(35)31-20(14-17-10-
    8-7-9-11-17)23(34)30-19(1
    6-28)15-18-12-13-29-22(18
    )33/h7-11,16,18-21,28H,12
    -15H2,1-6H3,(H,29,33)(H,3
    0,34)(H,31,35)(H,32,36)/b
    28-16+/t18-,19+,20+,21-/m
    1/s1;
    YWXGXHNDBCVDDN-NFIWZKORSA-N    		 [H]/N=C/[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H
    ](Cc2ccccc2)NC(=O)[C@H](C(C)(C)C)NC(=O)O
    C(C)(C)C; CC(C)(C)C(C(=O)NC(Cc1ccccc1)C(
    =O)NC(CC2CCNC2=O)C=N)NC(=O)OC(C)(C)C; CC
    (C)(C)OC(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc
    1)C(=O)N[C@@H](C[C@@H]2CCNC2=O)C=N)C(C)(
    C)C; CC(C)(C)OC(=O)N[CH](C(=O)N[CH](Cc1c
    cccc1)C(=O)N[CH](C[CH]2CCNC2=O)C=N)C(C)(
    C)C    		 tert-butyl N-[(2S)-1-[[(2S)-1-[[(2S)-1-azanylidene-3-[(3S)-2-oxidanylidenepyrrolidin-3-yl]propan-2-yl]amino]-1-oxidanylidene-3-phenyl-propan-2-yl]amino]-3,3-dimethyl-1-oxidanylidene-butan-2-yl]carbamate
    12792
    A1D9K    		 4 C32 H30 N6 O3 InChI=1S/C32H30N6O3/c33-1
    9-21-6-8-22(9-7-21)23-10-
    12-27(13-11-23)38-20-26(3
    6-37-38)18-29(30(40)34-25
    -16-28(39)17-25)35-31(41)
    32(14-15-32)24-4-2-1-3-5-
    24/h1-13,20,25,28-29,39H,
    14-18H2,(H,34,40)(H,35,41
    )/t25-,28+,29-/m0/s1;
    LVSHHZHUWFBHGX-OYFGVDPJSA-N    		 O[C@H]1C[C@H](C1)NC(=O)[C@H](Cc2cn(nn2)c
    3ccc(cc3)c4ccc(cc4)C#N)NC(=O)C5(CC5)c6cc
    ccc6; c1ccc(cc1)C2(CC2)C(=O)N[C@@H](Cc3c
    n(nn3)c4ccc(cc4)c5ccc(cc5)C#N)C(=O)NC6CC
    (C6)O; c1ccc(cc1)C2(CC2)C(=O)NC(Cc3cn(nn
    3)c4ccc(cc4)c5ccc(cc5)C#N)C(=O)NC6CC(C6)
    O; O[CH]1C[CH](C1)NC(=O)[CH](Cc2cn(nn2)c
    3ccc(cc3)c4ccc(cc4)C#N)NC(=O)C5(CC5)c6cc
    ccc6    		 ~{N}-[(2~{S})-3-[1-[4-(4-cyanophenyl)phenyl]-1,2,3-triazol-4-yl]-1-[(3-oxidanylcyclobutyl)amino]-1-oxidanylidene-propan-2-yl]-1-phenyl-cyclopropane-1-carboxamide
    12793
    A1D9Y    		 1 C19 H23 N O3 InChI=1S/C19H23NO3/c1-2-2
    1-16-10-6-7-11-17(16)23-1
    9(15-8-4-3-5-9-15)18-14-2
    0-12-13-22-18/h3-11,18-20
    H,2,12-14H2,1H3/t18-,19-/
    m0/s1;
    CBQGYUDMJHNJBX-OALUTQOASA-N    		 CCOc1ccccc1O[C@H]([C@@H]2CNCCO2)c3ccccc3
    ; CCOc1ccccc1OC(c2ccccc2)C3CNCCO3; CCOc1
    ccccc1O[C@@H](c2ccccc2)[C@@H]3CNCCO3; CC
    Oc1ccccc1O[CH]([CH]2CNCCO2)c3ccccc3    		 (2~{S})-2-[(~{S})-(2-ethoxyphenoxy)-phenyl-methyl]morpholine;
    Esreboxetine
    12794
    A1E
    DB04614
    ZINC000012504437    		 1 C32 H44 N4 O InChI=1S/C32H44N4O/c37-31
    -21-20-24-27(18-13-19-28(
    24)36-31)33-22-11-5-3-1-2
    -4-6-12-23-34-32-25-14-7-
    9-16-29(25)35-30-17-10-8-
    15-26(30)32/h7,9,14,16,20
    -21,27,33H,1-6,8,10-13,15
    ,17-19,22-23H2,(H,34,35)(
    H,36,37)/t27-/m1/s1;
    ROTFGKJJMRTWBD-HHHXNRCGSA-N    		 c1ccc2c(c1)c(c3c(n2)CCCC3)NCCCCCCCCCCN[C
    @@H]4CCCC5=C4C=CC(=O)N5; c1ccc2c(c1)c(c3
    c(n2)CCCC3)NCCCCCCCCCCNC4CCCC5=C4C=CC(=O
    )N5; O=C1NC2=C(C=C1)[C@@H](CCC2)NCCCCCCC
    CCCNc3c4CCCCc4nc5ccccc35; O=C1NC2=C(C=C1
    )[CH](CCC2)NCCCCCCCCCCNc3c4CCCCc4nc5cccc
    c35; O=C1C=CC2=C(N1)CCCC2NCCCCCCCCCCNc3c
    5ccccc5nc4c3CCCC4    		 (5R)-5-{[10-(1,2,3,4-TETRAHYDROACRIDIN-9-YLAMINO)DECYL]AMINO}-5,6,7,8-TETRAHYDROQUINOLIN-2(1H)-ONE;
    (R)-N-9 -(1 ,2 ,3 ,4 -TETRAHYDROACRIDINYL)-N'-5 -[5 ,6 ,7 ,8 -TETRAHYDRO-2'(1'H)-QUINOLINONYL]-1,10-DIAMINODECANE;
    (R)-TACRINE(10)-HUPYRIDONE
    12795
    A1EBA    		 0 C10 H10 O3 InChI=1S/C10H10O3/c11-9(6
    -7-10(12)13)8-4-2-1-3-5-8
    /h1-5H,6-7H2,(H,12,13);
    KMQLIDDEQAJAGJ-UHFFFAOYSA-N    		 c1ccc(cc1)C(=O)CCC(=O)O; OC(=O)CCC(=O)c1
    ccccc1    		 4-oxidanylidene-4-phenyl-butanoic acid
    12796
    A1F    		 1 C20 H23 F N2 O3 S InChI=1S/C20H23FN2O3S/c1-
    3-10-23-19-8-7-17(12-15(1
    9)6-9-20(23)24)22-27(25,2
    6)13-16-5-4-14(2)11-18(16
    )21/h4-5,7-8,11-12,22H,3,
    6,9-10,13H2,1-2H3;
    LLSQEBAUJSDHKF-UHFFFAOYSA-N    		 c1(c(F)cc(C)cc1)CS(Nc3cc2CCC(N(CCC)c2cc3
    )=O)(=O)=O; CCCN1C(=O)CCc2cc(N[S](=O)(=O
    )Cc3ccc(C)cc3F)ccc12; CCCN1c2ccc(cc2CCC1
    =O)NS(=O)(=O)Cc3ccc(cc3F)C    		 1-(2-fluoro-4-methylphenyl)-N-(2-oxo-1-propyl-1,2,3,4-tetrahydroquinolin-6-yl)methanesulfonamide;
    AMF1alpha
    12797
    A1G    		 0 C12 H19 N O2 InChI=1S/C12H19NO2/c13-10
    (11(14)15)12-4-7-1-8(5-12
    )3-9(2-7)6-12/h7-10H,1-6,
    13H2,(H,14,15)/t7-,8+,9-,
    10-,12-/m1/s1;
    NJRFVURYVWPLKB-VEOFNUSFSA-N    		 C1C2CC3CC1CC(C2)(C3)[C@@H](C(=O)O)N; N[C
    H](C(O)=O)C12CC3CC(CC(C3)C1)C2; C1C2CC3C
    C1CC(C2)(C3)C(C(=O)O)N; N[C@H](C(O)=O)C1
    2CC3CC(CC(C3)C1)C2; O=C(O)C(C13CC2CC(C1)
    CC(C2)C3)N    		 (2S)-amino[(3R,5R,7R)-tricyclo[3.3.1.1~3,7~]decan-1-yl]acetic acid
    12798
    A1H
    CHEMBL3646118
    DB15642
    ZINC000167006010    		 1 C13 H14 N8 O2 InChI=1S/C13H14N8O2/c22-1
    3-10(20-2-1-16-18-20)8-17
    -21(13)12-7-11(14-9-15-12
    )19-3-5-23-6-4-19/h1-2,7-
    9,17H,3-6H2;
    IJMBOKOTALXLKS-UHFFFAOYSA-N    		 O=C1N(NC=C1n2ccnn2)c3cc(ncn3)N4CCOCC4; c
    1cn(nn1)C2=CNN(C2=O)c3cc(ncn3)N4CCOCC4    		 2-(6-morpholin-4-ylpyrimidin-4-yl)-4-(1,2,3-triazol-1-yl)-1~{H}-pyrazol-3-one
    12799
    A1H00    		 2 C18 H19 N O6 S InChI=1S/C18H19NO6S/c1-11
    -7-12-8-13(5-6-15(12)19-1
    1)25-26(20,21)14-9-16(22-
    2)18(24-4)17(10-14)23-3/h
    5-10,19H,1-4H3;
    VOTVHPZHTCCWTA-UHFFFAOYSA-N    		 Cc1cc2cc(ccc2[nH]1)OS(=O)(=O)c3cc(c(c(c3
    )OC)OC)OC; COc1cc(cc(OC)c1OC)[S](=O)(=O)
    Oc2ccc3[nH]c(C)cc3c2    		 (2-methyl-1~{H}-indol-5-yl) 3,4,5-trimethoxybenzenesulfonate
    12800
    A1H01    		 3 C18 H18 F N O6 S InChI=1S/C18H18FNO6S/c1-1
    0-7-12-13(20-10)5-6-14(17
    (12)19)26-27(21,22)11-8-1
    5(23-2)18(25-4)16(9-11)24
    -3/h5-9,20H,1-4H3;
    PNOAFBNIWZMXQD-UHFFFAOYSA-N    		 COc1cc(cc(OC)c1OC)[S](=O)(=O)Oc2ccc3[nH]
    c(C)cc3c2F; Cc1cc2c([nH]1)ccc(c2F)OS(=O)
    (=O)c3cc(c(c(c3)OC)OC)OC    		 (4-fluoranyl-2-methyl-1~{H}-indol-5-yl) 3,4,5-trimethoxybenzenesulfonate
    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)(download the PDF file).
    • 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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