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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 show 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).
  • 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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