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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
    16601 C65
    ZINC000584905532    		 4 C15 H13 N3 O2 InChI=1S/C15H13N3O2/c19-1
    5(18-20)11-8-12-6-9-14(10
    -7-12)17-16-13-4-2-1-3-5-
    13/h1-11,20H,(H,18,19)/b1
    1-8+,17-16+;
    FBLBOLZQIKQUIK-USZUYCLASA-N    		 c1ccc(cc1)/N=N/c2ccc(cc2)/C=C/C(=O)NO; c
    1cccc(c1)\N=N\c2ccc(cc2)\C=C\C(NO)=O; c1
    ccc(cc1)N=Nc2ccc(cc2)C=CC(=O)NO; ONC(=O)
    C=Cc1ccc(cc1)N=Nc2ccccc2; ONC(=O)/C=C/c1
    ccc(cc1)N=Nc2ccccc2    		 (2E)-N-hydroxy-3-{4-[(E)-phenyldiazenyl]phenyl}prop-2-enamide
    16602 C66
    ZINC000033821243    		 0 C14 H24 N6 O4 InChI=1S/C14H24N6O4/c15-5
    -2-1-3-10(13(22)23)20(8-6
    -16)12(21)9-19-7-4-11(17)
    18-14(19)24/h4,7,10H,1-3,
    5-6,8-9,15-16H2,(H,22,23)
    (H2,17,18,24)/t10-/m1/s1;
    VSVRCXCSVDYVFE-SNVBAGLBSA-N    		 O=C1N=C(C=CN1CC(=O)N(C(C(=O)O)CCCCN)CCN)
    N; C1=CN(C(=O)N=C1N)CC(=O)N(CCN)[C@H](CC
    CCN)C(=O)O; NCCCC[C@@H](N(CCN)C(=O)CN1C=
    CC(=NC1=O)N)C(O)=O; C1=CN(C(=O)N=C1N)CC(
    =O)N(CCN)C(CCCCN)C(=O)O; NCCCC[CH](N(CCN
    )C(=O)CN1C=CC(=NC1=O)N)C(O)=O    		 2-AMINOETHYLLYSINE-CARBONYLMETHYLENE-CYTOSINE
    16603 C67 0 C9 H18 N4 O4 InChI=1S/C9H18N4O4/c10-6(
    8(16)17)2-1-4-12-9(11)13-
    5-3-7(14)15/h6H,1-5,10H2,
    (H,14,15)(H,16,17)(H3,11,
    12,13)/t6-/m0/s1;
    SGNRWCNMYREATQ-LURJTMIESA-N    		 N[CH](CCCNC(=N)NCCC(O)=O)C(O)=O; [H]/N=C
    (\NCCC[C@@H](C(=O)O)N)/NCCC(=O)O; N[C@@H
    ](CCCNC(=N)NCCC(O)=O)C(O)=O; C(CC(C(=O)O
    )N)CNC(=N)NCCC(=O)O; NC(C(=O)O)CCCN\C(=N
    )NCCC(O)=O    		 N~5~-[N-(2-carboxyethyl)carbamimidoyl]-L-ornithine
    16604 C68
    CHEMBL4541841    		 1 C12 H19 N O8 InChI=1S/C12H19NO8/c1-6(2
    )5-8(11(18)19)21-12(20)13
    -7(10(16)17)3-4-9(14)15/h
    6-8H,3-5H2,1-2H3,(H,13,20
    )(H,14,15)(H,16,17)(H,18,
    19)/t7-,8-/m0/s1;
    GCAXQXOSZUNUBK-YUMQZZPRSA-N    		 CC(C)C[CH](OC(=O)N[CH](CCC(O)=O)C(O)=O)C
    (O)=O; CC(C)CC(C(=O)O)OC(=O)NC(CCC(=O)O)
    C(=O)O; CC(C)C[C@@H](C(=O)O)OC(=O)N[C@@H
    ](CCC(=O)O)C(=O)O; CC(C)C[C@H](OC(=O)N[C
    @@H](CCC(O)=O)C(O)=O)C(O)=O    		 (2~{S})-2-[[(2~{S})-4-methyl-1-oxidanyl-1-oxidanylidene-pentan-2-yl]oxycarbonylamino]pentanedioic acid
    16605 C69
    ZINC000002949542    		 2 C17 H16 Br N O3 S InChI=1S/C17H16BrNO3S/c1-
    21-13-6-7-14(15(9-13)22-2
    )19-16(20)10-23-17(19)11-
    4-3-5-12(18)8-11/h3-9,17H
    ,10H2,1-2H3/t17-/m0/s1;
    MVWNPZYLNLATCH-KRWDZBQOSA-N    		 COc1ccc(c(c1)OC)N2C(SCC2=O)c3cccc(c3)Br;
    COc1ccc(N2[CH](SCC2=O)c3cccc(Br)c3)c(OC
    )c1; COc1ccc(c(c1)OC)N2[C@@H](SCC2=O)c3c
    ccc(c3)Br; COc1ccc(N2[C@@H](SCC2=O)c3ccc
    c(Br)c3)c(OC)c1; O=C2N(c1c(OC)cc(OC)cc1)
    C(SC2)c3cccc(Br)c3    		 (2S)-2-(3-bromophenyl)-3-(2,4-dimethoxyphenyl)-1,3-thiazolidin-4-one
    16606 C6A
    ZINC000098208726    		 1 C29 H38 F2 N2 O3 InChI=1S/C29H38F2N2O3/c1-
    17(34)33-25(12-19-9-21(30
    )13-22(31)10-19)26(35)16-
    32-24-14-28(20-6-7-20)36-
    27-8-5-18(11-23(24)27)15-
    29(2,3)4/h5,8-11,13,20,24
    -26,28,32,35H,6-7,12,14-1
    6H2,1-4H3,(H,33,34)/t24-,
    25-,26+,28+/m0/s1;
    IBLLHMQPQAMFLM-WDTRASESSA-N    		 CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CN
    [C@H]2C[C@@H](Oc3ccc(CC(C)(C)C)cc23)C4CC
    4; CC(=O)N[C@@H](Cc1cc(cc(c1)F)F)[C@@H](
    CN[C@H]2C[C@@H](Oc3c2cc(cc3)CC(C)(C)C)C4
    CC4)O; CC(=O)NC(Cc1cc(cc(c1)F)F)C(CNC2CC
    (Oc3c2cc(cc3)CC(C)(C)C)C4CC4)O; CC(=O)N[
    CH](Cc1cc(F)cc(F)c1)[CH](O)CN[CH]2C[CH](
    Oc3ccc(CC(C)(C)C)cc23)C4CC4; Fc1cc(cc(F)
    c1)CC(NC(=O)C)C(O)CNC2c4c(OC(C2)C3CC3)cc
    c(c4)CC(C)(C)C    		 N-[(2S,3R)-4-{[(2R,4S)-2-cyclopropyl-6-(2,2-dimethylpropyl)-3,4-dihydro-2H-chromen-4-yl]amino}-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide
    16607 C6B
    ZINC000004535605    		 1 C9 H14 N3 O8 P InChI=1S/C9H14N3O8P/c10-5
    -1-2-12(9(15)11-5)8-6(14)
    7(4(3-13)19-8)20-21(16,17
    )18/h1-2,4,6-8,13-14H,3H2
    ,(H2,10,11,15)(H2,16,17,1
    8)/t4-,6+,7+,8-/m0/s1;
    UOOOPKANIPLQPU-IHBLQFBFSA-N    		 C1=CN(C(=O)N=C1N)C2C(C(C(O2)CO)OP(=O)(O)
    O)O; O=C1N=C(N)C=CN1C2OC(C(OP(=O)(O)O)C2
    O)CO; NC1=NC(=O)N(C=C1)[C@H]2O[C@@H](CO)
    [C@@H](O[P](O)(O)=O)[C@H]2O; C1=CN(C(=O)
    N=C1N)[C@@H]2[C@@H]([C@@H]([C@@H](O2)CO)
    OP(=O)(O)O)O; NC1=NC(=O)N(C=C1)[CH]2O[CH
    ](CO)[CH](O[P](O)(O)=O)[CH]2O    		 [(2S,3S,4R,5S)-5-(4-amino-2-oxo-pyrimidin-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] dihydrogen phosphate
    16608 C6C
    ZINC000033625807    		 0 C9 H17 N O2 S2 InChI=1S/C9H17NO2S2/c10-8
    (9(11)12)6-13-14-7-4-2-1-
    3-5-7/h7-8H,1-6,10H2,(H,1
    1,12)/t8-/m0/s1;
    DYOSZCUUPLADPV-QMMMGPOBSA-N    		 O=C(O)C(N)CSSC1CCCCC1; C1CCC(CC1)SSCC(C(
    =O)O)N; C1CCC(CC1)SSC[C@@H](C(=O)O)N; N[
    CH](CSSC1CCCCC1)C(O)=O; N[C@@H](CSSC1CCC
    CC1)C(O)=O    		 S-CYCLOHEXYL THIOCYSTEINE
    16609 C6D 0 C9 H20 N4 O3 InChI=1S/C9H20N4O3/c10-7(
    8(15)16)3-1-4-12-9(11)13-
    5-2-6-14/h7,14H,1-6,10H2,
    (H,15,16)(H3,11,12,13)/t7
    -/m0/s1;
    YCHONDWDFOKMRR-ZETCQYMHSA-N    		 C(CC(C(=O)O)N)CNC(=N)NCCCO; N[CH](CCCNC(
    =N)NCCCO)C(O)=O; N[C@@H](CCCNC(=N)NCCCO)
    C(O)=O; NC(C(=O)O)CCCN\C(=N)NCCCO; [H]/N
    =C(\NCCC[C@@H](C(=O)O)N)/NCCCO    		 N~5~-[N-(3-hydroxypropyl)carbamimidoyl]-L-ornithine
    16610 C6F
    CHEMBL3301622
    DB12141
    ZINC000113476229    		 2 C29 H44 N8 O3 InChI=1S/C29H44N8O3/c1-4-
    23-28(31-20-9-17-40-18-10
    -20)34-29(26(33-23)27(30)
    38)32-21-5-6-24(25(19-21)
    39-3)37-11-7-22(8-12-37)3
    6-15-13-35(2)14-16-36/h5-
    6,19-20,22H,4,7-18H2,1-3H
    3,(H2,30,38)(H2,31,32,34);
    GYQYAJJFPNQOOW-UHFFFAOYSA-N    		 CCc1nc(C(N)=O)c(Nc2ccc(N3CCC(CC3)N4CCN(C
    )CC4)c(OC)c2)nc1NC5CCOCC5; CCc1c(nc(c(n1
    )C(=O)N)Nc2ccc(c(c2)OC)N3CCC(CC3)N4CCN(C
    C4)C)NC5CCOCC5    		 6-ethyl-3-[[3-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]amino]-5-(oxan-4-ylamino)pyrazine-2-carboxamide;
    gilteritinib
    16611 C6G
    ZINC000098208727    		 0 C12 H16 N5 O9 P InChI=1S/C12H16N5O9P/c13-
    12-15-10-9(11(16-12)24-3-
    8(19)20)14-4-17(10)7-1-5(
    18)6(26-7)2-25-27(21,22)2
    3/h4-7,18H,1-3H2,(H,19,20
    )(H2,13,15,16)(H2,21,22,2
    3)/t5-,6+,7+/m0/s1;
    HZVGFAJHLDXTMX-RRKCRQDMSA-N    		 Nc1nc(OCC(O)=O)c2ncn([CH]3C[CH](O)[CH](C
    O[P](O)(O)=O)O3)c2n1; O=C(O)COc3nc(nc1c3
    ncn1C2OC(C(O)C2)COP(=O)(O)O)N; Nc1nc(OCC
    (O)=O)c2ncn([C@H]3C[C@H](O)[C@@H](CO[P](
    O)(O)=O)O3)c2n1; c1nc2c(n1C3CC(C(O3)COP(
    =O)(O)O)O)nc(nc2OCC(=O)O)N; c1nc2c(n1[C@
    H]3C[C@@H]([C@H](O3)COP(=O)(O)O)O)nc(nc2
    OCC(=O)O)N    		 6-(carboxymethoxy)-9-(2-deoxy-5-O-phosphono-beta-D-erythro-pentofuranosyl)-9H-purin-2-amine
    16612 C6H
    CHEMBL4537101    		 2 C24 H33 Cl N2 O2 InChI=1S/C24H33ClN2O2/c1-
    29-24-19-9-12-26-23(19)21
    (25)15-20(24)22(28)8-7-17
    -10-13-27(14-11-17)16-18-
    5-3-2-4-6-18/h9,12,15,17-
    18,26H,2-8,10-11,13-14,16
    H2,1H3;
    DUUYHLUSDHATNS-UHFFFAOYSA-N    		 COc1c(cc(Cl)c2[nH]ccc12)C(=O)CCC3CCN(CC3
    )CC4CCCCC4; COc1c2cc[nH]c2c(cc1C(=O)CCC3
    CCN(CC3)CC4CCCCC4)Cl    		 1-(7-chloranyl-4-methoxy-1~{H}-indol-5-yl)-3-[1-(cyclohexylmethyl)piperidin-4-yl]propan-1-one;
    MR28926
    16613 C6I 1 C13 H16 F N3 O InChI=1S/C13H16FN3O/c14-1
    2-11-8(6-10(15)16-12)7-17
    (13(11)18)9-4-2-1-3-5-9/h
    6,9H,1-5,7H2,(H2,15,16);
    SMGICYCLIWZBPC-UHFFFAOYSA-N    		 Nc1cc2CN(C3CCCCC3)C(=O)c2c(F)n1; c1c2c(c
    (nc1N)F)C(=O)N(C2)C3CCCCC3    		 6-azanyl-2-cyclohexyl-4-fluoranyl-1~{H}-pyrrolo[3,4-c]pyridin-3-one
    16614 C6J 6 C8 H14 N O6 P2 InChI=1S/C8H13NO6P2/c1-9-
    5-3-2-4-7(9)6-8(16(10,11)
    12)17(13,14)15/h2-5,8H,6H
    2,1H3,(H3-,10,11,12,13,14
    ,15)/p+1;
    DNSXFQJOCNECTD-UHFFFAOYSA-O    		 C[n+]1ccccc1CC([P](O)(O)=O)[P](O)(O)=O;
    C[n+]1ccccc1CC(P(=O)(O)O)P(=O)(O)O; O=P(
    O)(O)C(Cc1cccc[n+]1C)P(=O)(O)O    		 2-(2,2-diphosphonoethyl)-1-methylpyridin-1-ium
    16615 C6K
    CHEMBL4526050    		 2 C24 H27 Cl N2 O2 InChI=1S/C24H27ClN2O2/c1-
    29-24-19-9-12-26-23(19)21
    (25)15-20(24)22(28)8-7-17
    -10-13-27(14-11-17)16-18-
    5-3-2-4-6-18/h2-6,9,12,15
    ,17,26H,7-8,10-11,13-14,1
    6H2,1H3;
    BXNNACCQTQBSOO-UHFFFAOYSA-N    		 COc1c2cc[nH]c2c(cc1C(=O)CCC3CCN(CC3)Cc4c
    cccc4)Cl; COc1c(cc(Cl)c2[nH]ccc12)C(=O)C
    CC3CCN(CC3)Cc4ccccc4    		 1-(7-chloranyl-4-methoxy-1~{H}-indol-5-yl)-3-[1-(phenylmethyl)piperidin-4-yl]propan-1-one
    16616 C6L
    DB07532    		 6 C10 H19 N O4 InChI=1S/C10H19NO4/c1-2-3
    -4-5-9(13)11-8(6-7-12)10(
    14)15/h8,12H,2-7H2,1H3,(H
    ,11,13)(H,14,15)/t8-/m0/s
    1;
    BJLILZXVIKTHKQ-QMMMGPOBSA-N    		 CCCCCC(=O)N[C@@H](CCO)C(O)=O; CCCCCC(=O)
    N[C@@H](CCO)C(=O)O; CCCCCC(=O)NC(CCO)C(=
    O)O; CCCCCC(=O)N[CH](CCO)C(O)=O; O=C(O)C
    (NC(=O)CCCCC)CCO    		 N-hexanoyl-L-homoserine
    16617 C6M 3 C10 H18 N O6 P2 InChI=1S/C10H17NO6P2/c1-2
    -6-11-7-4-3-5-9(11)8-10(1
    8(12,13)14)19(15,16)17/h3
    -5,7,10H,2,6,8H2,1H3,(H3-
    ,12,13,14,15,16,17)/p+1;
    KNULKELAVSFYBS-UHFFFAOYSA-O    		 O=P(O)(O)C(Cc1cccc[n+]1CCC)P(=O)(O)O; CC
    C[n+]1ccccc1CC([P](O)(O)=O)[P](O)(O)=O;
    CCC[n+]1ccccc1CC(P(=O)(O)O)P(=O)(O)O    		 2-(2,2-diphosphonoethyl)-1-propylpyridin-1-ium
    16618 C6N 5 C47 H84 O22 InChI=1S/C47H84O22/c48-19
    -27-31(52)33(54)37(58)45(
    64-27)68-41-29(21-50)66-4
    3(39(60)35(41)56)62-23-47
    (17-9-7-15-25-11-3-1-4-12
    -25,18-10-8-16-26-13-5-2-
    6-14-26)24-63-44-40(61)36
    (57)42(30(22-51)67-44)69-
    46-38(59)34(55)32(53)28(2
    0-49)65-46/h25-46,48-61H,
    1-24H2/t27-,28-,29-,30-,3
    1-,32-,33+,34+,35-,36-,37
    -,38-,39-,40-,41-,42-,43-
    ,44-,45-,46-/m1/s1;
    IBVSQWFQEONEKZ-VWHTXWAPSA-N    		 OC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[
    C@H](OCC(CCCCC3CCCCC3)(CCCCC4CCCCC4)CO[C
    @@H]5O[C@H](CO)[C@@H](O[C@H]6O[C@H](CO)[
    C@@H](O)[C@H](O)[C@H]6O)[C@H](O)[C@H]5O)
    O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O; C1
    CCC(CC1)CCCCC(CCCCC2CCCCC2)(CO[C@H]3[C@@
    H]([C@H]([C@@H]([C@H](O3)CO)O[C@@H]4[C@@
    H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O)CO
    [C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O[
    C@@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)
    O)O)O)O; OC[CH]1O[CH](O[CH]2[CH](O)[CH](
    O)[CH](OCC(CCCCC3CCCCC3)(CCCCC4CCCCC4)CO
    [CH]5O[CH](CO)[CH](O[CH]6O[CH](CO)[CH](O
    )[CH](O)[CH]6O)[CH](O)[CH]5O)O[CH]2CO)[C
    H](O)[CH](O)[CH]1O; C1CCC(CC1)CCCCC(CCCC
    C2CCCCC2)(COC3C(C(C(C(O3)CO)OC4C(C(C(C(O
    4)CO)O)O)O)O)O)COC5C(C(C(C(O5)CO)OC6C(C(
    C(C(O6)CO)O)O)O)O)O; O(CC(CCCCC1CCCCC1)(
    CCCCC2CCCCC2)COC4OC(CO)C(OC3OC(CO)C(O)C(
    O)C3O)C(O)C4O)C6OC(C(OC5OC(CO)C(O)C(O)C5
    O)C(O)C6O)CO    		 6-cyclohexyl-2-(4-cyclohexylbutyl)-2-({[4-O-(alpha-D-glucopyranosyl)-beta-D-glucopyranosyl]oxy}methyl)hexyl 4-O-alpha-D-glucopyranosyl-beta-D-glucopyranoside
    16619 C6O 2 C34 H39 Cl F N7 O2 InChI=1S/C34H39ClFN7O2/c1
    -5-29(44)42-13-7-8-24(20-
    42)43-32-26(22(3)30(33(43
    )45)25-9-6-10-27(36)31(25
    )35)19-37-34(39-32)38-23-
    11-12-28(21(2)18-23)41-16
    -14-40(4)15-17-41/h6,9-12
    ,18-19,24H,5,7-8,13-17,20
    H2,1-4H3,(H,37,38,39)/t24
    -/m0/s1;
    REZLHNFSSBBSFC-DEOSSOPVSA-N    		 CCC(=O)N1CCC[C@@H](C1)N2C(=O)C(=C(C)c3cn
    c(Nc4ccc(N5CCN(C)CC5)c(C)c4)nc23)c6cccc(
    F)c6Cl; CCC(=O)N1CCC[CH](C1)N2C(=O)C(=C(
    C)c3cnc(Nc4ccc(N5CCN(C)CC5)c(C)c4)nc23)c
    6cccc(F)c6Cl; CCC(=O)N1CCC[C@@H](C1)N2c3
    c(cnc(n3)Nc4ccc(c(c4)C)N5CCN(CC5)C)C(=C(
    C2=O)c6cccc(c6Cl)F)C; CCC(=O)N1CCCC(C1)N
    2c3c(cnc(n3)Nc4ccc(c(c4)C)N5CCN(CC5)C)C(
    =C(C2=O)c6cccc(c6Cl)F)C    		 6-(2-chloranyl-3-fluoranyl-phenyl)-5-methyl-2-[[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]amino]-8-[(3S)-1-propanoylpiperidin-3-yl]pyrido[2,3-d]pyrimidin-7-one
    16620 C6P
    ZINC000016052506    		 13 C11 H17 N2 O7 P S InChI=1S/C11H17N2O7PS/c1-
    6-10(14)8(3-13-9(5-22)11(
    15)16)7(2-12-6)4-20-21(17
    ,18)19/h2,9,13-14,22H,3-5
    H2,1H3,(H,15,16)(H2,17,18
    ,19)/t9-/m0/s1;
    FPVGQJHHLSVHOT-VIFPVBQESA-N    		 Cc1ncc(CO[P](O)(O)=O)c(CN[CH](CS)C(O)=O)
    c1O; Cc1ncc(CO[P](O)(O)=O)c(CN[C@@H](CS)
    C(O)=O)c1O; Cc1c(c(c(cn1)COP(=O)(O)O)CNC
    (CS)C(=O)O)O; O=C(O)C(NCc1c(cnc(c1O)C)CO
    P(=O)(O)O)CS; Cc1c(c(c(cn1)COP(=O)(O)O)C
    N[C@@H](CS)C(=O)O)O    		 N-({3-HYDROXY-2-METHYL-5-[(PHOSPHONOOXY)METHYL]PYRIDIN-4-YL}METHYL)-L-CYSTEINE;
    4-((1-CARBOXY-2-THIOL-ETHYLAMINO)-METHYL)-3-HYDROXY-2-METHYL-5-PHOSPHONOOXYMETHYL-PYRIDINIUM
    16621 C6Q
    CHEMBL259175
    ZINC000049952196    		 1 C36 H63 N O9 InChI=1S/C36H63NO9/c1-2-3
    -4-5-6-7-8-9-10-11-12-18-
    23-29(39)32(41)28(26-45-3
    6-35(44)34(43)33(42)30(25
    -38)46-36)37-31(40)24-19-
    14-17-22-27-20-15-13-16-2
    1-27/h13,15-16,20-21,28-3
    0,32-36,38-39,41-44H,2-12
    ,14,17-19,22-26H2,1H3,(H,
    37,40)/t28-,29+,30+,32-,3
    3-,34-,35+,36-/m0/s1;
    OIUCZFOCUKYLRK-QNAIHFNASA-N    		 CCCCCCCCCCCCCC[CH](O)[CH](O)[CH](CO[CH]1
    O[CH](CO)[CH](O)[CH](O)[CH]1O)NC(=O)CCCC
    Cc2ccccc2; CCCCCCCCCCCCCC[C@@H](O)[C@@H]
    (O)[C@H](CO[C@H]1O[C@H](CO)[C@H](O)[C@H]
    (O)[C@H]1O)NC(=O)CCCCCc2ccccc2; O=C(NC(C
    OC1OC(C(O)C(O)C1O)CO)C(O)C(O)CCCCCCCCCCC
    CCC)CCCCCc2ccccc2; CCCCCCCCCCCCCCC(C(C(C
    OC1C(C(C(C(O1)CO)O)O)O)NC(=O)CCCCCc2cccc
    c2)O)O; CCCCCCCCCCCCCC[C@H]([C@H]([C@H](
    CO[C@@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)
    O)O)O)NC(=O)CCCCCc2ccccc2)O)O    		 N-{(1S,2S,3R)-1-[(alpha-D-galactopyranosyloxy)methyl]-2,3-dihydroxyheptadecyl}-6-phenylhexanamide;
    (2S,3S,4R)-N-PHENYLHEXANOYL-1-[(ALPHA-D-GALACTOPYRANOSYL)OXY]-2-AMINO-OCTADECANE-3,4-DIOL
    16622 C6R
    CHEMBL4473080    		 1 C23 H21 F2 N5 O2 S InChI=1S/C23H21F2N5O2S/c1
    -23(17(12-33-22(26)30-23)
    14-5-3-2-4-6-14)16-9-15(7
    -8-18(16)25)29-21(31)19-1
    0-28-20(11-27-19)32-13-24
    /h2-11,17H,12-13H2,1H3,(H
    2,26,30)(H,29,31)/t17-,23
    -/m1/s1;
    BCDWEYSMCDBNJS-UZUQRXQVSA-N    		 CC1(C(CSC(=N1)N)c2ccccc2)c3cc(ccc3F)NC(=
    O)c4cnc(cn4)OCF; C[C@]1([C@H](CSC(=N1)N)
    c2ccccc2)c3cc(ccc3F)NC(=O)c4cnc(cn4)OCF;
    C[C]1(N=C(N)SC[CH]1c2ccccc2)c3cc(NC(=O)
    c4cnc(OCF)cn4)ccc3F; C[C@@]1(N=C(N)SC[C@
    @H]1c2ccccc2)c3cc(NC(=O)c4cnc(OCF)cn4)cc
    c3F    		 N-[3-[(4S,5R)-2-azanyl-4-methyl-5-phenyl-5,6-dihydro-1,3-thiazin-4-yl]-4-fluoranyl-phenyl]-5-(fluoranylmethoxy)pyrazine-2-carboxamide
    16623 C6S
    CHEMBL5283816
    ZINC000584905536    		 5 C16 H20 B N O5 InChI=1S/C16H20BNO5/c19-1
    5(10-5-2-1-3-6-10)18-13-9
    -11-7-4-8-12(16(20)21)14(
    11)23-17(13)22/h4,7-8,10,
    13,22H,1-3,5-6,9H2,(H,18,
    19)(H,20,21)/t13-/m0/s1;
    ZRHUJXRVIMMHFG-ZDUSSCGKSA-N    		 B1([C@H](Cc2cccc(c2O1)C(=O)O)NC(=O)C3CCC
    CC3)O; OB1Oc2c(C[CH]1NC(=O)C3CCCCC3)cccc
    2C(O)=O; OB1Oc2c(C[C@@H]1NC(=O)C3CCCCC3)
    cccc2C(O)=O; B1(C(Cc2cccc(c2O1)C(=O)O)NC
    (=O)C3CCCCC3)O    		 (3R)-3-(cyclohexylcarbonylamino)-2-oxidanyl-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
    16624 C6T
    ZINC000301054530    		 1 C11 H20 N3 O12 P3 InChI=1S/C11H20N3O12P3/c1
    -6-3-14(11(17)12-10(6)16)
    9-2-7(15)8(26-9)4-25-29(2
    3,24)13-27(18,19)5-28(20,
    21)22/h3,7-9,15H,2,4-5H2,
    1H3,(H,12,16,17)(H2,20,21
    ,22)(H3,13,18,19,23,24)/t
    7-,8+,9+/m0/s1;
    ARKIPWDBYLJBIH-DJLDLDEBSA-N    		 CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2
    )COP(=O)(NP(=O)(CP(=O)(O)O)O)O)O; CC1=CN
    ([CH]2C[CH](O)[CH](CO[P](O)(=O)N[P](O)(=
    O)C[P](O)(O)=O)O2)C(=O)NC1=O; CC1=CN(C(=
    O)NC1=O)C2CC(C(O2)COP(=O)(NP(=O)(CP(=O)(
    O)O)O)O)O; CC1=CN([C@H]2C[C@H](O)[C@@H](
    CO[P](O)(=O)N[P](O)(=O)C[P](O)(O)=O)O2)C
    (=O)NC1=O; O=P(O)(O)CP(=O)(O)NP(=O)(O)OC
    C2OC(N1C(=O)NC(=O)C(=C1)C)CC2O    		 2'-deoxy-5'-O-[(S)-hydroxy{[(R)-hydroxy(phosphonomethyl)phosphoryl]amino}phosphoryl]-3,4-dihydrothymidine
    16625 C6U
    CHEMBL2347211
    ZINC000034951408    		 1 C17 H16 Cl F N4 O S InChI=1S/C17H16ClFN4OS/c1
    -17(6-7-25-16(20)23-17)12
    -8-11(3-4-13(12)19)22-15(
    24)14-5-2-10(18)9-21-14/h
    2-5,8-9H,6-7H2,1H3,(H2,20
    ,23)(H,22,24)/t17-/m0/s1;
    VVZZZUNCWSTIOI-KRWDZBQOSA-N    		 CC1(CCSC(=N1)N)c2cc(ccc2F)NC(=O)c3ccc(cn
    3)Cl; C[C@]1(CCSC(=N1)N)c2cc(ccc2F)NC(=O
    )c3ccc(cn3)Cl; C[C@]1(CCSC(=N1)N)c2cc(NC
    (=O)c3ccc(Cl)cn3)ccc2F; C[C]1(CCSC(=N1)N
    )c2cc(NC(=O)c3ccc(Cl)cn3)ccc2F    		 N-[3-[(4S)-2-azanyl-4-methyl-5,6-dihydro-1,3-thiazin-4-yl]-4-fluoranyl-phenyl]-5-chloranyl-pyridine-2-carboxamide
    16626 C6V
    CHEMBL4076124
    DB15362    		 4 C25 H17 F3 O4 S InChI=1S/C25H17F3O4S/c1-2
    5(27,28)20-12-15(26)5-9-1
    8(20)24-23(19-10-6-16(29)
    13-21(19)33-24)32-17-7-2-
    14(3-8-17)4-11-22(30)31/h
    2-13,29H,1H3,(H,30,31)/b1
    1-4+;
    SJXNPGGVGZXKKI-NYYWCZLTSA-N    		 [C@H](c4ccc(Oc3c1c(cc(cc1)O)sc3c2c(C(C)(
    F)F)cc(cc2)F)cc4)=[C@H]C(=O)O; CC(c1cc(c
    cc1c2c(c3ccc(cc3s2)O)Oc4ccc(cc4)C=CC(=O)
    O)F)(F)F; CC(c1cc(ccc1c2c(c3ccc(cc3s2)O)
    Oc4ccc(cc4)/C=C/C(=O)O)F)(F)F; CC(F)(F)c
    1cc(F)ccc1c2sc3cc(O)ccc3c2Oc4ccc(C=CC(O)
    =O)cc4; CC(F)(F)c1cc(F)ccc1c2sc3cc(O)ccc
    3c2Oc4ccc(/C=C/C(O)=O)cc4    		 LSZ102;
    (2E)-3-[4-({2-[2-(1,1-difluoroethyl)-4-fluorophenyl]-6-hydroxy-1-benzothiophen-3-yl}oxy)phenyl]prop-2-enoic acid
    16627 C6W 4 C14 H24 N O4 P InChI=1S/C14H24NO4P/c1-15
    (2,3)11-13-19-20(16,17)18
    -12-7-10-14-8-5-4-6-9-14/
    h4-6,8-9H,7,10-13H2,1-3H3;
    NFUBQNQOSNBRKK-UHFFFAOYSA-N    		 C[N+](C)(C)CCO[P]([O-])(=O)OCCCc1ccccc1;
    C[N+](C)(C)CCOP(=O)([O-])OCCCc1ccccc1;
    [O-]P(=O)(OCC[N+](C)(C)C)OCCCc1ccccc1    		 3-Cyclohexyl-1-Propylphosphocholine
    16628 C6X 1 C23 H18 N4 O2 InChI=1S/C23H18N4O2/c1-26
    -19-12-16-7-4-10-25-22(16
    )27(13-14-5-2-6-15(11-14)
    21(24)28)18-9-3-8-17(20(1
    8)19)23(26)29/h2-12H,13H2
    ,1H3,(H2,24,28);
    LLURIYDBKUPAAA-UHFFFAOYSA-N    		 CN1C(=O)c2cccc3N(Cc4cccc(c4)C(N)=O)c5ncc
    cc5C=C1c23; CN1C2=Cc3cccnc3N(c4c2c(ccc4)
    C1=O)Cc5cccc(c5)C(=O)N    		 3-((1-methyl-2-oxo-1,2,2a1,5a-tetrahydro-6H-pyrido[3',2':6,7]azepino[4,3,2-cd]isoindol-6-yl)methyl)benzamide
    16629 C6Z
    ZINC000003052260    		 1 C11 H8 Cl2 N2 S InChI=1S/C11H8Cl2N2S/c12-
    8-2-1-7(10(13)6-8)5-9-3-4
    -11(16)15-14-9/h1-4,6H,5H
    2,(H,15,16);
    AOKAGOZDKVLYMU-UHFFFAOYSA-N    		 c1cc(c(cc1Cl)Cl)Cc2ccc(nn2)S; Sc1ccc(Cc2
    ccc(Cl)cc2Cl)nn1    		 6-[(2,4-dichlorophenyl)methyl]pyridazine-3-thiol
    16630 C7 3 C17 H15 F3 N2 O3 InChI=1S/C17H15F3N2O3/c18
    -17(19,20)13-6-3-5-12(10-
    13)16(24)21-14-7-2-1-4-11
    (14)8-9-15(23)22-25/h1-7,
    10,25H,8-9H2,(H,21,24)(H,
    22,23);
    QXXNUWFIASXMCG-UHFFFAOYSA-N    		 c1ccc(c(c1)CCC(=O)NO)NC(=O)c2cccc(c2)C(F
    )(F)F; ONC(=O)CCc1ccccc1NC(=O)c2cccc(c2)
    C(F)(F)F; O=C(NO)CCc1c(cccc1)NC(c2cc(ccc
    2)C(F)(F)F)=O    		 N-{2-[3-(hydroxyamino)-3-oxopropyl]phenyl}-3-(trifluoromethyl)benzamide
    16631 C70
    CHEMBL1231624
    ZINC000058649788    		 1 C18 H18 Cl N5 O S InChI=1S/C18H18ClN5OS/c19
    -11-5-3-10(4-6-11)14-8-13
    -16(26-14)15(17(20)25)23-
    24-18(13)22-12-2-1-7-21-9
    -12/h3-6,8,12,21H,1-2,7,9
    H2,(H2,20,25)(H,22,24)/t1
    2-/m0/s1;
    OIVCIDIQAWPEAZ-LBPRGKRZSA-N    		 NC(=O)c1nnc(N[C@H]2CCCNC2)c3cc(sc13)c4cc
    c(Cl)cc4; Clc4ccc(c2sc1c(nnc(c1c2)NC3CCC
    NC3)C(=O)N)cc4; c1cc(ccc1c2cc3c(s2)c(nnc
    3NC4CCCNC4)C(=O)N)Cl; c1cc(ccc1c2cc3c(s2
    )c(nnc3N[C@H]4CCCNC4)C(=O)N)Cl; NC(=O)c1
    nnc(N[CH]2CCCNC2)c3cc(sc13)c4ccc(Cl)cc4    		 2-(4-chlorophenyl)-4-[(3S)-piperidin-3-ylamino]thieno[2,3-d]pyridazine-7-carboxamide
    16632 C71
    ZINC000016052051    		 2 C23 H36 N4 O5 S2 InChI=1S/C23H36N4O5S2/c1-
    18(27-34(31,32)19-8-4-3-5
    -9-19)25-20(16-22(2)10-6-
    7-11-22)21(28)26-23(17-24
    )12-14-33(29,30)15-13-23/
    h3-5,8-9,20H,6-7,10-17,24
    H2,1-2H3,(H,25,27)(H,26,2
    8)/t20-/m0/s1;
    HHATUZWPRPHWDY-FQEVSTJZSA-N    		 CC(=NS(=O)(=O)c1ccccc1)NC(CC2(CCCC2)C)C(
    =O)NC3(CCS(=O)(=O)CC3)CN; C/C(=N\S(=O)(=
    O)c1ccccc1)/N[C@@H](CC2(CCCC2)C)C(=O)NC3
    (CCS(=O)(=O)CC3)CN; O=S3(=O)CCC(NC(=O)C(
    N/C(=N/S(=O)(=O)c1ccccc1)C)CC2(C)CCCC2)(
    CC3)CN; CC(N[CH](CC1(C)CCCC1)C(=O)NC2(CN
    )CC[S](=O)(=O)CC2)=N[S](=O)(=O)c3ccccc3;
    CC(N[C@@H](CC1(C)CCCC1)C(=O)NC2(CN)CC[S
    ](=O)(=O)CC2)=N[S](=O)(=O)c3ccccc3    		 N-[4-(AMINOMETHYL)-1,1-DIOXIDOTETRAHYDRO-2H-THIOPYRAN-4-YL]-3-(1-METHYLCYCLOPENTYL)-N~2~-[(1E)-N-(PHENYLSULFONYL)ETHANIMIDOYL]-L-ALANINAMIDE
    16633 C72
    CHEMBL1231626
    ZINC000043132585    		 1 C19 H19 Cl N4 O S InChI=1S/C19H19ClN4OS/c20
    -12-5-3-11(4-6-12)16-8-14
    -17(26-16)15(18(21)25)10-
    23-19(14)24-13-2-1-7-22-9
    -13/h3-6,8,10,13,22H,1-2,
    7,9H2,(H2,21,25)(H,23,24)
    /t13-/m0/s1;
    QTBPGDBHORPJSA-ZDUSSCGKSA-N    		 Clc4ccc(c2sc1c(cnc(c1c2)NC3CCCNC3)C(=O)N
    )cc4; NC(=O)c1cnc(N[C@H]2CCCNC2)c3cc(sc1
    3)c4ccc(Cl)cc4; NC(=O)c1cnc(N[CH]2CCCNC2
    )c3cc(sc13)c4ccc(Cl)cc4; c1cc(ccc1c2cc3c
    (s2)c(cnc3N[C@H]4CCCNC4)C(=O)N)Cl; c1cc(
    ccc1c2cc3c(s2)c(cnc3NC4CCCNC4)C(=O)N)Cl    		 2-(4-chlorophenyl)-4-[(3S)-piperidin-3-ylamino]thieno[3,2-c]pyridine-7-carboxamide
    16634 C73
    CHEMBL470288
    ZINC000040394718    		 1 C17 H19 Cl N4 O2 S InChI=1S/C17H19ClN4O2S/c1
    8-11-5-3-10(4-6-11)14-8-1
    3(16(25-14)22-17(19)24)15
    (23)21-12-2-1-7-20-9-12/h
    3-6,8,12,20H,1-2,7,9H2,(H
    ,21,23)(H3,19,22,24)/t12-
    /m0/s1;
    MZBVMTJFZZINAF-LBPRGKRZSA-N    		 c1cc(ccc1c2cc(c(s2)NC(=O)N)C(=O)N[C@H]3C
    CCNC3)Cl; c1cc(ccc1c2cc(c(s2)NC(=O)N)C(=
    O)NC3CCCNC3)Cl; O=C(Nc2sc(cc2C(=O)NC1CCC
    NC1)c3ccc(Cl)cc3)N; NC(=O)Nc1sc(cc1C(=O)
    N[CH]2CCCNC2)c3ccc(Cl)cc3; NC(=O)Nc1sc(c
    c1C(=O)N[C@H]2CCCNC2)c3ccc(Cl)cc3    		 2-(carbamoylamino)-5-(4-chlorophenyl)-N-[(3S)-piperidin-3-yl]thiophene-3-carboxamide
    16635 C74 1 C16 H15 N4 O4 S InChI=1S/C16H15N4O4S/c21-
    25(22)24-12-3-1-2-11(8-12
    )13-9-17-15-14(13)16(19-1
    0-18-15)20-4-6-23-7-5-20/
    h1-3,8-10H,4-7H2,(H,17,18
    ,19)/q+1;
    WLTPUCQGHKJLHH-UHFFFAOYSA-N    		 c1cc(cc(c1)O[S+](=O)=O)c2c[nH]c3c2c(ncn3
    )N4CCOCC4; O=[S+](=O)Oc1cccc(c1)c2c[nH]c
    3ncnc(N4CCOCC4)c23    		 4-[5-[3-[bis(oxidanylidene)-$l^5-sulfanyl]oxyphenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]morpholine
    16636 C75
    CHEMBL233553
    DB07533
    ZINC000014963227    		 2 C15 H13 N3 O4 S2 InChI=1S/C15H13N3O4S2/c1-
    17-24(20,21)11-5-2-9(3-6-
    11)12-7-4-10(22-12)8-13-1
    4(19)18-15(16)23-13/h2-8,
    17H,1H3,(H2,16,18,19)/b13
    -8-;
    FJJJERLTHDXEPT-JYRVWZFOSA-N    		 O=C1C(\SC(=[N@H])N1)=C\c3oc(c2ccc(cc2)S(
    =O)(=O)NC)cc3; CN[S](=O)(=O)c1ccc(cc1)c2
    oc(cc2)\C=C3/SC(=N)NC3=O; [H]N=C1NC(=O)C
    (=Cc2ccc(o2)c3ccc(cc3)S(=O)(=O)NC)S1; [H
    ]/N=C/1\NC(=O)/C(=C/c2ccc(o2)c3ccc(cc3)S
    (=O)(=O)NC)/S1; CN[S](=O)(=O)c1ccc(cc1)c
    2oc(cc2)C=C3SC(=N)NC3=O    		 4-{5-[(Z)-(2-IMINO-4-OXO-1,3-THIAZOLIDIN-5-YLIDENE)METHYL]-2-FURYL}-N-METHYLBENZENESULFONAMIDE
    16637 C76
    ZINC000004290140    		 7 C8 H12 F3 N O6 InChI=1S/C8H12F3NO6/c9-8(
    10,11)7(17)12-3-5(15)4(14
    )2(1-13)18-6(3)16/h2-6,13
    -16H,1H2,(H,12,17)/t2-,3-
    ,4-,5-,6-/m1/s1;
    ZXNYUXIMAXVSFN-QZABAPFNSA-N    		 C(C1C(C(C(C(O1)O)NC(=O)C(F)(F)F)O)O)O; O
    C[C@H]1O[C@@H](O)[C@H](NC(=O)C(F)(F)F)[C
    @@H](O)[C@@H]1O; OC[CH]1O[CH](O)[CH](NC(
    =O)C(F)(F)F)[CH](O)[CH]1O; C([C@@H]1[C@H
    ]([C@@H]([C@H]([C@@H](O1)O)NC(=O)C(F)(F)
    F)O)O)O    		 2,2,2-tris(fluoranyl)-N-[(2R,3R,4R,5S,6R)-6-(hydroxymethyl)-2,4,5-tris(oxidanyl)oxan-3-yl]ethanamide;
    N-trifluoroacetyl-D-glucosamine
    16638 C77
    ZINC000098208729    		 1 C25 H34 N10 O4 S InChI=1S/C25H34N10O4S/c1-
    25(2)38-19-15(37-23(20(19
    )39-25)35-12-29-18-21(26)
    27-11-28-22(18)35)9-34-8-
    13(32-33-34)6-4-3-5-7-16-
    17-14(10-40-16)30-24(36)3
    1-17/h8,11-12,14-17,19-20
    ,23H,3-7,9-10H2,1-2H3,(H2
    ,26,27,28)(H2,30,31,36)/t
    14-,15+,16-,17-,19+,20+,2
    3+/m0/s1;
    JOAMEQGLLLPUCO-SGEVEQOLSA-N    		 CC1(C)O[C@@H]2[C@@H](Cn3cc(CCCCC[C@@H]4S
    C[C@@H]5NC(=O)N[C@H]45)nn3)O[C@H]([C@@H]
    2O1)n6cnc7c(N)ncnc67; CC1(O[C@@H]2[C@H](
    O[C@H]([C@@H]2O1)n3cnc4c3ncnc4N)Cn5cc(nn
    5)CCCCC[C@H]6[C@@H]7[C@H](CS6)NC(=O)N7)C
    ; O=C1NC2C(SCC2N1)CCCCCc3nnn(c3)CC7OC(n4
    c5ncnc(N)c5nc4)C6OC(OC67)(C)C; CC1(OC2C(
    OC(C2O1)n3cnc4c3ncnc4N)Cn5cc(nn5)CCCCCC6
    C7C(CS6)NC(=O)N7)C; CC1(C)O[CH]2[CH](Cn3
    cc(CCCCC[CH]4SC[CH]5NC(=O)N[CH]45)nn3)O[
    CH]([CH]2O1)n6cnc7c(N)ncnc67    		 5'-deoxy-2',3'-O-(1-methylethylidene)-5'-(4-{5-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentyl}-1H-1,2,3-triazol-1-yl)adenosine
    16639 C78
    ZINC000037858823    		 12 C31 H42 N5 O9 P InChI=1S/C31H42N5O9P/c32-
    22-8-6-7-21(17-22)19-44-3
    0(40)35-26(18-20-11-13-23
    (14-12-20)45-46(41,42)43)
    28(38)36-31(15-4-1-5-16-3
    1)29(39)34-25-10-3-2-9-24
    (25)27(33)37/h6-8,11-14,1
    7,24-26H,1-5,9-10,15-16,1
    8-19,32H2,(H2,33,37)(H,34
    ,39)(H,35,40)(H,36,38)(H2
    ,41,42,43)/t24-,25+,26-/m
    0/s1;
    SLNOMHLVQNIGRT-NXCFDTQHSA-N    		 O=C(NC1C(C(=O)N)CCCC1)C4(NC(=O)C(NC(=O)O
    Cc2cccc(N)c2)Cc3ccc(OP(=O)(O)O)cc3)CCCCC
    4; NC(=O)[CH]1CCCC[CH]1NC(=O)C2(CCCCC2)N
    C(=O)[CH](Cc3ccc(O[P](O)(O)=O)cc3)NC(=O)
    OCc4cccc(N)c4; c1cc(cc(c1)N)COC(=O)NC(Cc
    2ccc(cc2)OP(=O)(O)O)C(=O)NC3(CCCCC3)C(=O
    )NC4CCCCC4C(=O)N; c1cc(cc(c1)N)COC(=O)N[
    C@@H](Cc2ccc(cc2)OP(=O)(O)O)C(=O)NC3(CCC
    CC3)C(=O)N[C@@H]4CCCC[C@@H]4C(=O)N; NC(=
    O)[C@H]1CCCC[C@H]1NC(=O)C2(CCCCC2)NC(=O)
    [C@H](Cc3ccc(O[P](O)(O)=O)cc3)NC(=O)OCc4
    cccc(N)c4    		 [1-[1-(6-CARBAMOYL-CYCLOHEX-2-ENYLCARBAMOYL)-CYCLOHEXYLCARBAMOYL]-2-(4-PHOSPHONOOXY-PHENYL)- ETHYL]-CARBAMIC ACID 3-AMINOBENZYLESTER
    16640 C79 0 C23 H23 F3 N6 O S InChI=1S/C23H23F3N6OS/c1-
    2-16-17(11-27)21(32-9-7-1
    5(29)8-10-32)31-22(18(16)
    12-28)34-19(20(30)33)13-3
    -5-14(6-4-13)23(24,25)26/
    h3-6,15,19H,2,7-10,29H2,1
    H3,(H2,30,33)/t19-/m1/s1;
    HCPBFQRBYJPHKZ-LJQANCHMSA-N    		 CCc1c(c(nc(c1C#N)S[C@H](c2ccc(cc2)C(F)(F
    )F)C(=O)N)N3CCC(CC3)N)C#N; CCc1c(c(nc(c1
    C#N)SC(c2ccc(cc2)C(F)(F)F)C(=O)N)N3CCC(C
    C3)N)C#N; CCc1c(C#N)c(S[CH](C(N)=O)c2ccc
    (cc2)C(F)(F)F)nc(N3CCC(N)CC3)c1C#N; FC(F
    )(F)c1ccc(cc1)C(Sc1nc(c(C#N)c(CC)c1C#N)N
    1CCC(N)CC1)C(N)=O; CCc1c(C#N)c(S[C@@H](C
    (N)=O)c2ccc(cc2)C(F)(F)F)nc(N3CCC(N)CC3)
    c1C#N    		 (2R)-2-{[6-(4-aminopiperidin-1-yl)-3,5-dicyano-4-ethylpyridin-2-yl]sulfanyl}-2-[4-(trifluoromethyl)phenyl]acetamide
    16641 C7A 1 C25 H32 Cl N3 O2 InChI=1S/C25H32ClN3O2/c1-
    25(2,3)19-11-13-21(14-12-
    19)29(22(30)16-26)23(18-8
    -7-15-27-17-18)24(31)28-2
    0-9-5-4-6-10-20/h7-8,11-1
    5,17,20,23H,4-6,9-10,16H2
    ,1-3H3,(H,28,31)/t23-/m1/
    s1;
    FMBPORSTYBRWAD-HSZRJFAPSA-N    		 CC(C)(C)c1ccc(cc1)N(C(=O)CCl)C(c1cccnc1)
    C(=O)NC1CCCCC1; CC(C)(C)c1ccc(cc1)N([CH]
    (C(=O)NC2CCCCC2)c3cccnc3)C(=O)CCl; CC(C)
    (C)c1ccc(cc1)N(C(c2cccnc2)C(=O)NC3CCCCC3
    )C(=O)CCl; CC(C)(C)c1ccc(cc1)N([C@H](c2c
    ccnc2)C(=O)NC3CCCCC3)C(=O)CCl; CC(C)(C)c
    1ccc(cc1)N([C@@H](C(=O)NC2CCCCC2)c3cccnc
    3)C(=O)CCl    		 N-(4-tert-butylphenyl)-2-chloro-N-[(1R)-2-(cyclohexylamino)-2-oxo-1-(pyridin-3-yl)ethyl]acetamide
    16642 C7B
    CHEMBL4303573    		 11 C22 H24 Cl2 N2 O4 InChI=1S/C22H24Cl2N2O4/c2
    3-15-1-9-19(10-2-15)29-13
    -21(27)25-17-5-7-18(8-6-1
    7)26-22(28)14-30-20-11-3-
    16(24)4-12-20/h1-4,9-12,1
    7-18H,5-8,13-14H2,(H,25,2
    7)(H,26,28)/t17-,18-;
    HJGMCDHQPXTGAV-IYARVYRRSA-N    		 Clc1ccc(OCC(=O)N[C@H]2CC[C@@H](CC2)NC(=O
    )COc3ccc(Cl)cc3)cc1; c1cc(ccc1OCC(=O)NC2
    CCC(CC2)NC(=O)COc3ccc(cc3)Cl)Cl; Clc1ccc
    (OCC(=O)N[CH]2CC[CH](CC2)NC(=O)COc3ccc(C
    l)cc3)cc1    		 2-(4-chloranylphenoxy)-~{N}-[4-[2-(4-chloranylphenoxy)ethanoylamino]cyclohexyl]ethanamide;
    ISRIB
    16643 C7C 5 C9 H4 Cl N2 O2 S2 InChI=1S/C9H5ClN2O2S2/c10
    -5-1-3-6(4-2-5)15-9-7(8(1
    3)14)11-12-16-9/h1-4H,(H,
    13,14)/p-1;
    NDYKFFAREALEPX-UHFFFAOYSA-M    		 O=C([O-])c2nnsc2Sc1ccc(Cl)cc1; [O-]C(=O)
    c1nnsc1Sc2ccc(Cl)cc2; c1cc(ccc1Sc2c(nns2
    )C(=O)[O-])Cl    		 5-[(4-chlorophenyl)sulfanyl]-1,2,3-thiadiazole-4-carboxylate
    16644 C7G 3 C25 H36 N10 O23 P4 InChI=1S/C25H36N10O23P4/c
    26-19-11-21(30-4-28-19)34
    (6-32-11)23-16(39)13(36)8
    (53-23)1-51-61(46,47)58-6
    2(48,49)52-2-9-14(37)17(4
    0)25(55-9)56-18-15(38)10(
    3-50-60(44,45)57-59(41,42
    )43)54-24(18)35-7-33-12-2
    0(27)29-5-31-22(12)35/h4-
    10,13-18,23-25,36-40H,1-3
    H2,(H,44,45)(H,46,47)(H,4
    8,49)(H2,26,28,30)(H2,27,
    29,31)(H2,41,42,43)/t8-,9
    +,10-,13+,14-,15+,16+,17+
    ,18+,23+,24+,25+/m1/s1;
    CSEMRHUJDKFXPV-OATIKAJMSA-N    		 Nc1ncnc2n(cnc12)[C@H]3O[C@H](CO[P](O)(=O
    )O[P](O)(=O)OC[C@@H]4O[C@@H](O[C@H]5[C@@
    H](O)[C@@H](CO[P](O)(=O)O[P](O)(O)=O)O[C
    @@H]5n6cnc7c(N)ncnc67)[C@@H](O)[C@@H]4O)
    [C@H](O)[C@@H]3O; c1nc(c2c(n1)n(cn2)[C@@
    H]3[C@H]([C@H]([C@H](O3)COP(=O)(O)OP(=O)
    (O)OC[C@H]4[C@H]([C@@H]([C@@H](O4)O[C@H]
    5[C@H]([C@H](O[C@@H]5n6cnc7c6ncnc7N)COP(
    =O)(O)OP(=O)(O)O)O)O)O)O)O)N; c1nc(c2c(n
    1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OC
    C4C(C(C(O4)OC5C(C(OC5n6cnc7c6ncnc7N)COP(
    =O)(O)OP(=O)(O)O)O)O)O)O)O)N; Nc1ncnc2n(
    cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)
    OC[CH]4O[CH](O[CH]5[CH](O)[CH](CO[P](O)(
    =O)O[P](O)(O)=O)O[CH]5n6cnc7c(N)ncnc67)[
    CH](O)[CH]4O)[CH](O)[CH]3O    		 [(2~{R},3~{S},4~{S},5~{S})-5-(6-aminopurin-9-yl)-4-[(2~{S},3~{S},4~{S},5~{S})-5-[[[[(2~{R},3~{R},4~{S},5~{S})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxymethyl]-3,4-bis(oxidanyl)oxolan-2-yl]oxy-3-oxidanyl-oxolan-2-yl]methyl phosphono hydrogen phosphate;
    DIADPR
    16645 C7H
    CHEMBL516
    DB00434
    ZINC000000968264    		 1 C21 H21 N InChI=1S/C21H21N/c1-22-14
    -12-18(13-15-22)21-19-8-4
    -2-6-16(19)10-11-17-7-3-5
    -9-20(17)21/h2-11H,12-15H
    2,1H3;
    JJCFRYNCJDLXIK-UHFFFAOYSA-N    		 CN1CCC(=C2c3ccccc3C=Cc4c2cccc4)CC1; CN1C
    CC(CC1)=C2c3ccccc3C=Cc4ccccc24    		 4-(dibenzo[1,2-a:2',1'-d][7]annulen-11-ylidene)-1-methyl-piperidine;
    Cyproheptadine
    16646 C7I
    CHEMBL4869874    		 1 C11 H14 Cl N O3 InChI=1S/C11H14ClNO3/c12-
    10-3-1-8(2-4-10)9(5-6-14)
    7-11(15)13-16/h1-4,9,14,1
    6H,5-7H2,(H,13,15)/t9-/m1
    /s1;
    QBLNQHDMSLPBCU-SECBINFHSA-N    		 c1cc(ccc1C(CCO)CC(=O)NO)Cl; c1cc(ccc1[C@
    H](CCO)CC(=O)NO)Cl; OCC[C@H](CC(=O)NO)c1
    ccc(Cl)cc1; Clc1ccc(cc1)C(CCO)CC(=O)NO;
    OCC[CH](CC(=O)NO)c1ccc(Cl)cc1    		 (3R)-3-(4-chlorophenyl)-N,5-dihydroxypentanamide
    16647 C7J
    CHEMBL3426607
    ZINC000223776727    		 2 C27 H36 Cl N3 O7 S InChI=1S/C27H36ClN3O7S/c1
    -17(2)13-31(39(34,35)20-1
    0-8-19(29)9-11-20)14-23(3
    2)22(12-18-6-4-3-5-7-18)3
    0-27(33)38-24-16-37-26-25
    (24)21(28)15-36-26/h3-11,
    17,21-26,32H,12-16,29H2,1
    -2H3,(H,30,33)/t21-,22-,2
    3+,24-,25-,26+/m0/s1;
    YTAPHFBKGOHMDQ-STZAGRCGSA-N    		 O=S(=O)(c1ccc(N)cc1)N(CC(C)C)CC(O)C(NC(=
    O)OC2C3C(Cl)COC3OC2)Cc4ccccc4; CC(C)CN(C
    C(C(Cc1ccccc1)NC(=O)OC2COC3C2C(CO3)Cl)O)
    S(=O)(=O)c4ccc(cc4)N; CC(C)CN(CC([C@H](C
    c1ccccc1)NC(=O)O[C@H]2CO[C@@H]3[C@H]2[C@
    H](CO3)Cl)O)S(=O)(=O)c4ccc(cc4)N; CC(C)C
    N(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]
    2CO[C@H]3OC[C@H](Cl)[C@@H]23)[S](=O)(=O)
    c4ccc(N)cc4; CC(C)CN(C[CH](O)[CH](Cc1ccc
    cc1)NC(=O)O[CH]2CO[CH]3OC[CH](Cl)[CH]23)
    [S](=O)(=O)c4ccc(N)cc4    		 (3R,3aS,4R,6aS)-4-chlorohexahydrofuro[2,3-b]furan-3-yl [(2S,3R)-4-{[(4-aminophenyl)sulfonyl](2-methylpropyl)amino}-3-hydroxy-1-phenylbutan-2-yl]carbamate
    16648 C7K
    ZINC000004521714    		 2 C18 H26 N4 O5 InChI=1S/C18H26N4O5/c23-1
    6(24)10-8-6-4-2-1-3-5-7-9
    -13-19-14-11-12-15(22(25)
    26)18-17(14)20-27-21-18/h
    11-12,19H,1-10,13H2,(H,23
    ,24);
    YPOHVKMXKUSZRL-UHFFFAOYSA-N    		 OC(=O)CCCCCCCCCCCNc1ccc(c2nonc12)[N](=O)
    =O; c1cc(c2c(c1NCCCCCCCCCCCC(=O)O)non2)N
    (=O)=O    		 12-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]dodecanoic acid
    16649 C7L
    CHEMBL2041756
    ZINC000084713238    		 2 C30 H43 N3 O9 S InChI=1S/C30H43N3O9S/c1-2
    0(2)16-33(43(36,37)23-11-
    9-22(31)10-12-23)17-25(34
    )24(15-21-7-5-4-6-8-21)32
    -30(35)42-27-19-41-29-28(
    27)26(18-40-29)39-14-13-3
    8-3/h4-12,20,24-29,34H,13
    -19,31H2,1-3H3,(H,32,35)/
    t24-,25+,26-,27-,28-,29+/
    m0/s1;
    HVEXFKWATSITDD-IAGKRMBSSA-N    		 COCCO[C@H]1CO[C@@H]2OC[C@H](OC(=O)N[C@@H
    ](Cc3ccccc3)[C@H](O)CN(CC(C)C)[S](=O)(=O
    )c4ccc(N)cc4)[C@H]12; CC(C)CN(CC(C(Cc1cc
    ccc1)NC(=O)OC2COC3C2C(CO3)OCCOC)O)S(=O)(
    =O)c4ccc(cc4)N; CC(C)CN(C[C@H]([C@H](Cc1
    ccccc1)NC(=O)O[C@H]2CO[C@@H]3[C@H]2[C@H]
    (CO3)OCCOC)O)S(=O)(=O)c4ccc(cc4)N; O=S(=
    O)(c1ccc(N)cc1)N(CC(C)C)CC(O)C(NC(=O)OC2
    C3C(OCCOC)COC3OC2)Cc4ccccc4; COCCO[CH]1C
    O[CH]2OC[CH](OC(=O)N[CH](Cc3ccccc3)[CH](
    O)CN(CC(C)C)[S](=O)(=O)c4ccc(N)cc4)[CH]1
    2    		 (3R,3aS,4R,6aR)-4-(2-methoxyethoxy)hexahydrofuro[2,3-b]furan-3-yl [(2S,3R)-4-{[(4-aminophenyl)sulfonyl](2-methylpropyl)amino}-3-hydroxy-1-phenylbutan-2-yl]carbamate
    16650 C7M 1 C25 H30 Cl N6 O4 S InChI=1S/C25H29ClN6O4S/c1
    -36-21-8-10-22(11-9-21)37
    (34,35)29-16-25(33)23(13-
    18-5-3-2-4-6-18)27-15-19-
    14-20(26)7-12-24(19)32-17
    -28-30-31-32/h2-12,14,17,
    23,25,27,29-31,33H,13,15-
    16H2,1H3/p+1/t23-,25+/m0/
    s1;
    LMFQPEFBZUDVPR-UKILVPOCSA-O    		 COc1ccc(cc1)[S](=O)(=O)NC[C@@H](O)[C@H](
    Cc2ccccc2)[NH2+]Cc3cc(Cl)ccc3N4NNN=C4; O
    =S(=O)(c1ccc(OC)cc1)NCC(O)C(Cc2ccccc2)[N
    H2+]Cc3cc(Cl)ccc3N4C=NNN4; COc1ccc(cc1)S
    (=O)(=O)NCC(C(Cc2ccccc2)[NH2+]Cc3cc(ccc3
    N4C=NNN4)Cl)O; COc1ccc(cc1)S(=O)(=O)NC[C
    @H]([C@H](Cc2ccccc2)[NH2+]Cc3cc(ccc3N4C=
    NNN4)Cl)O; COc1ccc(cc1)[S](=O)(=O)NC[CH]
    (O)[CH](Cc2ccccc2)[NH2+]Cc3cc(Cl)ccc3N4N
    NN=C4    		 (2S,3R)-N-[5-CHLORO-2-(2,3-DIHYDRO-1H-TETRAZOL-1-YL)BENZYL]-3-HYDROXY-4-{[(4-METHOXYPHENYL)SULFONYL]AMINO}-1-PHENYLBUTA N-2-AMINIUM;
    INHIBITOR OF THROMBIN
    16651 C7N 1 C21 H21 N O InChI=1S/C21H21NO/c1-22-1
    2-10-16(11-13-22)21-19-5-
    3-2-4-15(19)6-7-17-14-18(
    23)8-9-20(17)21/h2-9,14,2
    3H,10-13H2,1H3;
    SJMZFTTXPYYBAG-UHFFFAOYSA-N    		 CN1CCC(CC1)=C2c3ccccc3C=Cc4cc(O)ccc24; C
    N1CCC(=C2c3ccccc3C=Cc4c2ccc(c4)O)CC1    		 2-(1-methylpiperidin-4-ylidene)tricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-6-ol
    16652 C7O
    CHEMBL4465534    		 2 C21 H23 F2 N5 O4 S2 InChI=1S/C21H23F2N5O4S2/c
    1-20(21(11-33-19(24)28-20
    )4-6-34(30,31)7-5-21)14-8
    -13(2-3-15(14)23)27-18(29
    )16-9-26-17(10-25-16)32-1
    2-22/h2-3,8-10H,4-7,11-12
    H2,1H3,(H2,24,28)(H,27,29
    )/t20-/m1/s1;
    DZTJZUAOGBUBNK-HXUWFJFHSA-N    		 CC1(C2(CCS(=O)(=O)CC2)CSC(=N1)N)c3cc(ccc
    3F)NC(=O)c4cnc(cn4)OCF; C[C@]1(C2(CCS(=O
    )(=O)CC2)CSC(=N1)N)c3cc(ccc3F)NC(=O)c4cn
    c(cn4)OCF; C[C]1(N=C(N)SCC12CC[S](=O)(=O
    )CC2)c3cc(NC(=O)c4cnc(OCF)cn4)ccc3F; C[C
    @@]1(N=C(N)SCC12CC[S](=O)(=O)CC2)c3cc(NC
    (=O)c4cnc(OCF)cn4)ccc3F    		 N-[3-[(5R)-3-azanyl-5-methyl-9,9-bis(oxidanylidene)-2,9$l^{6}-dithia-4-azaspiro[5.5]undec-3-en-5-yl]-4-fluoranyl-phenyl]-5-(fluoranylmethoxy)pyrazine-2-carboxamide
    16653 C7P 0 C5 H11 Cl N3 Pt InChI=1S/C5H5N.ClH.2H3N.P
    t/c1-2-4-6-5-3-1;;;;/h1-5
    H;1H;2*1H3;/q;;;;+3/p-1;
    JFCCPKJRZXSLGC-UHFFFAOYSA-M    		 C1=CC=[N](C=C1)[Pt+2]([NH3])([NH3])Cl; N
    .N.Cl[Pt++].c1ccncc1    		 cis-diammine(pyridine)chloroplatinum(II)
    16654 C7Q 2 C25 H26 Cl N3 O3 InChI=1S/C25H26ClN3O3/c26
    -20-14-17-9-10-22(20)32-1
    3-5-1-2-6-18-7-3-4-8-19(1
    8)23(30)28-21(15-17)24(31
    )29-25(16-27)11-12-25/h1,
    3-5,7-10,14,16,21,27H,2,6
    ,11-13,15H2,(H,28,30)(H,2
    9,31)/b5-1+,27-16-/t21-/m
    0/s1;
    CJAUYAHYMUMAOK-WEUOEPLYSA-N    		 Clc1cc2C[C@H](NC(=O)c3ccccc3CC/C=C/COc1c
    c2)C(=O)NC4(CC4)C=N; c1ccc2c(c1)CCC=CCOc
    3ccc(cc3Cl)CC(NC2=O)C(=O)NC4(CC4)C=N; [H
    ]/N=C\C1(CC1)NC(=O)[C@@H]2Cc3ccc(c(c3)Cl
    )OC/C=C/CCc4ccccc4C(=O)N2; Clc1cc2C[CH](
    NC(=O)c3ccccc3CCC=CCOc1cc2)C(=O)NC4(CC4)
    C=N    		 (3~{S},14~{E})-19-chloranyl-~{N}-[1-(iminomethyl)cyclopropyl]-5-oxidanylidene-17-oxa-4-azatricyclo[16.2.2.0^{6,11}]docosa-1(21),6,8,10,14,18(22),19-heptaene-3-carboxamide
    16655 C7R 0 C9 H14 N3 O6 P S InChI=1S/C9H14N3O6PS/c10-
    7-1-2-12(9(14)11-7)8-3-5(
    13)6(18-8)4-17-19(15,16)2
    0/h1-2,5-6,8,13H,3-4H2,(H
    2,10,11,14)(H2,15,16,20)/
    t5-,6+,8+/m0/s1;
    FHBXKBNKQMSUIJ-SHYZEUOFSA-N    		 NC1=NC(=O)N(C=C1)[CH]2C[CH](O)[CH](CO[P]
    (O)(S)=O)O2; P(S)(O)(OCC1OC(CC1O)N2C=CC(
    =NC2=O)N)=O; C1C(C(OC1N2C=CC(=NC2=O)N)CO
    P(=O)(O)S)O; C1[C@@H]([C@H](O[C@H]1N2C=C
    C(=NC2=O)N)COP(=O)(O)S)O; NC1=NC(=O)N(C=
    C1)[C@H]2C[C@H](O)[C@@H](CO[P](O)(S)=O)O
    2    		 2'-deoxy-5'-O-thiophosphonocytidine;
    2'-deoxy-5'-O-thiophosphonocytidine (thiophospho connection isoform 1)
    16656 C7S 0 C9 H14 N3 O6 P S InChI=1S/C9H14N3O6PS/c10-
    7-1-2-12(9(14)11-7)8-3-5(
    13)6(18-8)4-17-19(15,16)2
    0/h1-2,5-6,8,13H,3-4H2,(H
    2,10,11,14)(H2,15,16,20)/
    t5-,6+,8+/m0/s1;
    FHBXKBNKQMSUIJ-SHYZEUOFSA-N    		 P(=O)(O)(OCC1C(CC(O1)N2C=CC(=NC2=O)N)O)S
    ; NC1=NC(=O)N(C=C1)[CH]2C[CH](O)[CH](CO[
    P](O)(S)=O)O2; C1C(C(OC1N2C=CC(=NC2=O)N)
    COP(=O)(O)S)O; C1[C@@H]([C@H](O[C@H]1N2C
    =CC(=NC2=O)N)COP(=O)(O)S)O; NC1=NC(=O)N(
    C=C1)[C@H]2C[C@H](O)[C@@H](CO[P](O)(S)=O
    )O2    		 2'-deoxy-5'-O-thiophosphonocytidine;
    2'-deoxy-5'-O-thiophosphonocytidine (thiophospho connection isoform 2)
    16657 C7T
    CHEMBL4107237    		 2 C27 H27 Cl N4 O4 InChI=1S/C27H27ClN4O4/c28
    -21-11-17-3-5-24(21)36-10
    -2-1-9-35-23-6-4-18(19-14
    -30-15-19)13-20(23)25(33)
    31-22(12-17)26(34)32-27(1
    6-29)7-8-27/h1-6,11,13,19
    ,22,30H,7-10,12,14-15H2,(
    H,31,33)(H,32,34)/b2-1+/t
    22-/m0/s1;
    GIZLJBNLBSDHDB-BIWRPXHWSA-N    		 c1cc2c(cc1C[C@H](NC(=O)c3cc(ccc3OC/C=C/C
    O2)C4CNC4)C(=O)NC5(CC5)C#N)Cl; c1cc2c(cc
    1CC(NC(=O)c3cc(ccc3OCC=CCO2)C4CNC4)C(=O)
    NC5(CC5)C#N)Cl; Clc1cc2C[CH](NC(=O)c3cc(
    ccc3OCC=CCOc1cc2)C4CNC4)C(=O)NC5(CC5)C#N
    ; Clc1cc2C[C@H](NC(=O)c3cc(ccc3OC\C=C\CO
    c1cc2)C4CNC4)C(=O)NC5(CC5)C#N    		 (3~{S},14~{E})-8-(azetidin-3-yl)-19-chloranyl-~{N}-(1-cyanocyclopropyl)-5-oxidanylidene-12,17-dioxa-4-azatricyclo[16.2.2.0^{6,11}]docosa-1(21),6(11),7,9,14,18(22),19-heptaene-3-carboxamide
    16658 C7U
    CHEMBL3426615
    ZINC000230458804    		 2 C29 H37 Cl N4 O8 S InChI=1S/C29H37ClN4O8S/c1
    -17(2)13-34(43(37,38)19-9
    -10-21-24(12-19)41-28(31-
    3)32-21)14-23(35)22(11-18
    -7-5-4-6-8-18)33-29(36)42
    -25-16-40-27-26(25)20(30)
    15-39-27/h4-10,12,17,20,2
    2-23,25-27,35H,11,13-16H2
    ,1-3H3,(H,31,32)(H,33,36)
    /t20-,22-,23+,25-,26-,27+
    /m0/s1;
    NMOHOBUCXYUGEV-UUVBTYKWSA-N    		 CNc1oc2cc(ccc2n1)[S](=O)(=O)N(CC(C)C)C[C
    H](O)[CH](Cc3ccccc3)NC(=O)O[CH]4CO[CH]5O
    C[CH](Cl)[CH]45; CNc1oc2cc(ccc2n1)[S](=O
    )(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc3ccccc3)
    NC(=O)O[C@H]4CO[C@H]5OC[C@H](Cl)[C@@H]45
    ; CC(C)CN(CC(C(Cc1ccccc1)NC(=O)OC2COC3C2
    C(CO3)Cl)O)S(=O)(=O)c4ccc5c(c4)oc(n5)NC;
    CC(C)CN(C[C@H]([C@H](Cc1ccccc1)NC(=O)O[
    C@H]2CO[C@@H]3[C@H]2[C@H](CO3)Cl)O)S(=O)
    (=O)c4ccc5c(c4)oc(n5)NC; O=S(=O)(c2cc1oc
    (nc1cc2)NC)N(CC(C)C)CC(O)C(NC(=O)OC3C4C(
    Cl)COC4OC3)Cc5ccccc5    		 (3R,3aS,4R,6aS)-4-chlorohexahydrofuro[2,3-b]furan-3-yl {(2S,3R)-3-hydroxy-4-[{[2-(methylamino)-1,3-benzoxazol-6-yl]sulfonyl}(2-methylpropyl)amino]-1-phenylbutan-2-yl}carbamate
    16659 C7V
    CHEMBL4460031    		 6 C20 H15 F3 N4 O2 InChI=1S/C20H15F3N4O2/c1-
    12-10-24-29-17(12)19(28)2
    5-18-15-4-2-3-5-16(15)27(
    26-18)11-13-6-8-14(9-7-13
    )20(21,22)23/h2-10H,11H2,
    1H3,(H,25,26,28);
    KHOZFUGNWQHUQI-UHFFFAOYSA-N    		 Cc1cnoc1C(=O)Nc2nn(Cc3ccc(cc3)C(F)(F)F)c
    4ccccc24; Cc1cnoc1C(=O)Nc2c3ccccc3n(n2)C
    c4ccc(cc4)C(F)(F)F; c1cc(C(F)(F)F)ccc1Cn
    3nc(NC(=O)c2oncc2C)c4ccccc34    		 4-methyl-N-(1-{[4-(trifluoromethyl)phenyl]methyl}-1H-indazol-3-yl)-1,2-oxazole-5-carboxamide
    16660 C7W
    CHEMBL3426614
    ZINC000230458854    		 2 C32 H41 F3 N4 O9 S InChI=1S/C32H41F3N4O9S/c1
    -19(2)15-39(49(42,43)21-9
    -10-22-25(14-21)47-30(36-
    3)37-22)16-24(40)23(13-20
    -7-5-4-6-8-20)38-31(41)48
    -27-18-46-29-28(27)26(17-
    45-29)44-12-11-32(33,34)3
    5/h4-10,14,19,23-24,26-29
    ,40H,11-13,15-18H2,1-3H3,
    (H,36,37)(H,38,41)/t23-,2
    4+,26-,27-,28-,29+/m0/s1;
    GBXWBYHBRMGXSH-DYJLPOQOSA-N    		 CC(C)CN(CC(C(Cc1ccccc1)NC(=O)OC2COC3C2C(
    CO3)OCCC(F)(F)F)O)S(=O)(=O)c4ccc5c(c4)oc
    (n5)NC; O=S(=O)(c2cc1oc(nc1cc2)NC)N(CC(C
    )C)CC(O)C(NC(=O)OC3C4C(OCCC(F)(F)F)COC4O
    C3)Cc5ccccc5; CNc1oc2cc(ccc2n1)[S](=O)(=
    O)N(CC(C)C)C[C@@H](O)[C@H](Cc3ccccc3)NC(
    =O)O[C@H]4CO[C@H]5OC[C@H](OCCC(F)(F)F)[C
    @@H]45; CNc1oc2cc(ccc2n1)[S](=O)(=O)N(CC
    (C)C)C[CH](O)[CH](Cc3ccccc3)NC(=O)O[CH]4
    CO[CH]5OC[CH](OCCC(F)(F)F)[CH]45; CC(C)C
    N(C[C@H]([C@H](Cc1ccccc1)NC(=O)O[C@H]2CO
    [C@@H]3[C@H]2[C@H](CO3)OCCC(F)(F)F)O)S(=
    O)(=O)c4ccc5c(c4)oc(n5)NC    		 (3R,3aS,4R,6aR)-4-(3,3,3-trifluoropropoxy)hexahydrofuro[2,3-b]furan-3-yl {(2S,3R)-3-hydroxy-4-[{[2-(methylamino)-1,3-benzoxazol-6-yl]sulfonyl}(2-methylpropyl)amino]-1-phenylbutan-2-yl}carbamate
    16661 C7X
    CHEMBL4463201    		 1 C23 H21 F2 N5 O2 S InChI=1S/C23H21F2N5O2S/c1
    -23(17(12-33-22(26)30-23)
    14-5-3-2-4-6-14)16-9-15(7
    -8-18(16)25)29-21(31)19-1
    0-28-20(11-27-19)32-13-24
    /h2-11,17H,12-13H2,1H3,(H
    2,26,30)(H,29,31)/t17-,23
    +/m0/s1;
    BCDWEYSMCDBNJS-GAJHUEQPSA-N    		 C[C@]1([C@@H](CSC(=N1)N)c2ccccc2)c3cc(cc
    c3F)NC(=O)c4cnc(cn4)OCF; C[C@@]1(N=C(N)S
    C[C@H]1c2ccccc2)c3cc(NC(=O)c4cnc(OCF)cn4
    )ccc3F; CC1(C(CSC(=N1)N)c2ccccc2)c3cc(cc
    c3F)NC(=O)c4cnc(cn4)OCF; C[C]1(N=C(N)SC[
    CH]1c2ccccc2)c3cc(NC(=O)c4cnc(OCF)cn4)cc
    c3F    		 N-[3-[(4S,5S)-2-azanyl-4-methyl-5-phenyl-5,6-dihydro-1,3-thiazin-4-yl]-4-fluoranyl-phenyl]-5-(fluoranylmethoxy)pyrazine-2-carboxamide
    16662 C7Y
    CHEMBL3824314
    ZINC000147089716    		 2 C19 H20 N8 InChI=1S/C19H20N8/c1-11(1
    3-4-5-14-15(23-13)6-8-20-
    14)22-19-21-9-7-17(25-19)
    24-18-10-16(26-27-18)12-2
    -3-12/h4-12,20H,2-3H2,1H3
    ,(H3,21,22,24,25,26,27)/t
    11-/m0/s1;
    GUERACYCGKAFOU-NSHDSACASA-N    		 C[C@@H](c1ccc2c(n1)cc[nH]2)Nc3nccc(n3)Nc
    4cc([nH]n4)C5CC5; C[C@H](Nc1nccc(Nc2cc([
    nH]n2)C3CC3)n1)c4ccc5[nH]ccc5n4; C[CH](N
    c1nccc(Nc2cc([nH]n2)C3CC3)n1)c4ccc5[nH]c
    cc5n4; CC(c1ccc2c(n1)cc[nH]2)Nc3nccc(n3)
    Nc4cc([nH]n4)C5CC5; c1(nc2c(cc1)ncc2)C(C
    )Nc3nccc(n3)Nc5cc(C4CC4)nn5    		 N~4~-(5-cyclopropyl-1H-pyrazol-3-yl)-N~2~-[(1S)-1-(1H-pyrrolo[3,2-b]pyridin-5-yl)ethyl]pyrimidine-2,4-diamine
    16663 C7Z
    ZINC000086007157    		 64 C40 H56 O2 InChI=1S/C40H56O2/c1-29(1
    7-13-19-31(3)21-23-37-33(
    5)25-35(41)27-39(37,7)8)1
    5-11-12-16-30(2)18-14-20-
    32(4)22-24-38-34(6)26-36(
    42)28-40(38,9)10/h11-24,3
    5-36,41-42H,25-28H2,1-10H
    3/b12-11+,17-13+,18-14+,2
    3-21+,24-22+,29-15+,30-16
    +,31-19+,32-20+/t35-,36-/
    m0/s1;
    JKQXZKUSFCKOGQ-ANDPMPNWSA-N    		 CC1=C(C(CC(C1)O)(C)C)C=CC(=CC=CC(=CC=CC=
    C(C)C=CC=C(C)C=CC2=C(CC(CC2(C)C)O)C)C)C;
    CC(=CC=CC=C(C)C=CC=C(C)C=CC1=C(C)C[CH](
    O)CC1(C)C)C=CC=C(C)C=CC2=C(C)C[CH](O)CC2
    (C)C; CC(=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C1
    =C(C)C[C@H](O)CC1(C)C)\C=C\C=C(C)\C=C\C2
    =C(C)C[C@H](O)CC2(C)C; CC1=C(C(C[C@H](C1
    )O)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(/C=C/
    C=C(/C=C/C2=C(C[C@@H](CC2(C)C)O)C)\C)\C)
    /C)/C
    16664 C80
    ZINC000014966174    		 2 C30 H41 N3 O4 InChI=1S/C30H41N3O4/c1-4-
    5-15-32-29(35)22(3)17-28(
    34)26(31)16-21(2)20-37-30
    (36)25-19-33(18-23-11-7-6
    -8-12-23)27-14-10-9-13-24
    (25)27/h6-14,19,21-22,26,
    28,34H,4-5,15-18,20,31H2,
    1-3H3,(H,32,35)/t21-,22+,
    26-,28+/m0/s1;
    XZLFXZZCYRJLTI-PGVSFRRCSA-N    		 CCCCNC(=O)[C@H](C)CC([C@H](C[C@H](C)COC(
    =O)c1cn(c2c1cccc2)Cc3ccccc3)N)O; O=C(NCC
    CC)C(C)CC(O)C(N)CC(C)COC(=O)c2c1ccccc1n(
    c2)Cc3ccccc3; CCCCNC(=O)[C@H](C)C[C@@H](
    O)[C@@H](N)C[C@H](C)COC(=O)c1cn(Cc2ccccc
    2)c3ccccc13; CCCCNC(=O)C(C)CC(C(CC(C)COC
    (=O)c1cn(c2c1cccc2)Cc3ccccc3)N)O; CCCCNC
    (=O)[CH](C)C[CH](O)[CH](N)C[CH](C)COC(=O
    )c1cn(Cc2ccccc2)c3ccccc13    		 (2S,4S,5R,7R)-4-AMINO-8-(BUTYLAMINO)-5-HYDROXY-2,7-DIMETHYL-8-OXOOCTYL 1-BENZYL-1H-INDOLE-3-CARBOXYLATE
    16665 C81
    CHEMBL3947537    		 8 C23 H22 F4 N6 O2 InChI=1S/C23H22F4N6O2/c1-
    12-8-17(30-10-16(12)15-4-
    6-28-19(9-15)23(25,26)27)
    14(3)31-21-29-7-5-20(32-2
    1)33-18(13(2)24)11-35-22(
    33)34/h4-10,13-14,18H,11H
    2,1-3H3,(H,29,31,32)/t13-
    ,14-,18+/m0/s1;
    DCGDPJCUIKLTDU-SUNYJGFJSA-N    		 Cc1cc(ncc1c2ccnc(c2)C(F)(F)F)C(C)Nc3nccc
    (n3)N4C(COC4=O)C(C)F; C[CH](F)[CH]1COC(=
    O)N1c2ccnc(N[CH](C)c3cc(C)c(cn3)c4ccnc(c
    4)C(F)(F)F)n2; c2(nccc(N1C(OCC1C(F)C)=O)
    n2)NC(c4ncc(c3ccnc(c3)C(F)(F)F)c(C)c4)C;
    Cc1cc(ncc1c2ccnc(c2)C(F)(F)F)[C@H](C)Nc
    3nccc(n3)N4[C@H](COC4=O)[C@H](C)F; C[C@H
    ](F)[C@H]1COC(=O)N1c2ccnc(N[C@@H](C)c3cc
    (C)c(cn3)c4ccnc(c4)C(F)(F)F)n2    		 (4R)-4-[(1S)-1-fluoroethyl]-3-[2-({(1S)-1-[4-methyl-2'-(trifluoromethyl)[3,4'-bipyridin]-6-yl]ethyl}amino)pyrimidin-4-yl]-1,3-oxazolidin-2-one
    16666 C82
    CHEMBL4443463    		 2 C8 H7 Cl N4 InChI=1S/C8H7ClN4/c9-6-1-
    3-7(4-2-6)11-8-5-10-13-12
    -8/h1-5H,(H2,10,11,12,13);
    IUTZKZLVPUPHDA-UHFFFAOYSA-N    		 c1cc(ccc1Nc2cnn[nH]2)Cl; Clc1ccc(Nc2[nH]
    nnc2)cc1    		 ~{N}-(4-chlorophenyl)-1~{H}-1,2,3-triazol-5-amine
    16667 C83
    CHEMBL4557670    		 1 C18 H18 F3 N5 O2 S InChI=1S/C18H18F3N5O2S/c1
    -9-15(21)18(2,26-17(22)29
    -9)11-5-10(3-4-12(11)20)2
    5-16(27)13-6-24-14(7-23-1
    3)28-8-19/h3-7,9,15H,8H2,
    1-2H3,(H2,22,26)(H,25,27)
    /t9-,15+,18-/m1/s1;
    JWJQXZNLFNMIHE-AHRODOEDSA-N    		 CC1C(C(N=C(S1)N)(C)c2cc(ccc2F)NC(=O)c3cn
    c(cn3)OCF)F; C[C@H]1SC(=N[C@@](C)([C@H]1
    F)c2cc(NC(=O)c3cnc(OCF)cn3)ccc2F)N; C[C@
    @H]1[C@@H]([C@@](N=C(S1)N)(C)c2cc(ccc2F)
    NC(=O)c3cnc(cn3)OCF)F; C[CH]1SC(=N[C](C)
    ([CH]1F)c2cc(NC(=O)c3cnc(OCF)cn3)ccc2F)N    		 N-[3-[(4R,5R,6R)-2-azanyl-5-fluoranyl-4,6-dimethyl-5,6-dihydro-1,3-thiazin-4-yl]-4-fluoranyl-phenyl]-5-(fluoranylmethoxy)pyrazine-2-carboxamide
    16668 C84 2 C21 H34 N6 O16 P2 InChI=1S/C21H34N6O16P2/c1
    -7(2)12(30)15(33)19(34)26
    -45(38,39)42-10-3-8(29)20
    (41-10)27-6-24-11-17(22-5
    -23-18(11)27)25-44(36,37)
    43-16-14(32)13(31)9(4-28)
    40-21(16)35/h5-10,12-16,2
    0-21,28-33,35H,3-4H2,1-2H
    3,(H2,26,34,38,39)(H2,22,
    23,25,36,37)/t8-,9+,10+,1
    2-,13+,14-,15+,16+,20+,21
    +/m0/s1;
    KOMSNTWZRZGGEF-AIJJVVIGSA-N    		 CC(C)[CH](O)[CH](O)C(=O)N[P](O)(=O)O[CH]
    1C[CH](O)[CH](O1)n2cnc3c(N[P](O)(=O)O[CH
    ]4[CH](O)O[CH](CO)[CH](O)[CH]4O)ncnc23;
    CC(C)[C@H](O)[C@@H](O)C(=O)N[P](O)(=O)O[
    C@@H]1C[C@H](O)[C@@H](O1)n2cnc3c(N[P](O)
    (=O)O[C@H]4[C@H](O)O[C@H](CO)[C@@H](O)[C
    @@H]4O)ncnc23; CC(C)[C@@H]([C@H](C(=O)NP
    (=O)(O)O[C@@H]1C[C@@H]([C@@H](O1)n2cnc3c
    2ncnc3NP(=O)(O)O[C@@H]4[C@H]([C@@H]([C@H
    ](O[C@H]4O)CO)O)O)O)O)O; CC(C)C(C(C(=O)N
    P(=O)(O)OC1CC(C(O1)n2cnc3c2ncnc3NP(=O)(O
    )OC4C(C(C(OC4O)CO)O)O)O)O)O    		 [(2R,3R,4S,5S,6R)-6-(hydroxymethyl)-2,4,5-tris(oxidanyl)oxan-3-yl]oxy-N-[9-[(2R,3S,5R)-5-[[[(2R,3S)-4-methyl-2,3-bis(oxidanyl)pentanoyl]amino]-oxidanyl-phosphoryl]oxy-3-oxidanyl-oxolan-2-yl]purin-6-yl]phosphonamidic acid;
    Agrocin 84 (beta-D-glucopyranose form)
    16669 C85
    CHEMBL233149
    DB07534
    ZINC000004976875    		 2 C14 H11 N3 O4 S2 InChI=1S/C14H11N3O4S2/c15
    -14-17-13(18)12(22-14)7-9
    -3-6-11(21-9)8-1-4-10(5-2
    -8)23(16,19)20/h1-7H,(H2,
    15,17,18)(H2,16,19,20)/b1
    2-7-;
    BKUMVXIXUVYKDQ-GHXNOFRVSA-N    		 N[S](=O)(=O)c1ccc(cc1)c2oc(cc2)\C=C3/SC(
    =N)NC3=O; [H]N=C1NC(=O)C(=Cc2ccc(o2)c3cc
    c(cc3)S(=O)(=O)N)S1; N[S](=O)(=O)c1ccc(c
    c1)c2oc(cc2)C=C3SC(=N)NC3=O; O=C1C(\SC(=
    [N@H])N1)=C\c3oc(c2ccc(cc2)S(=O)(=O)N)cc
    3; [H]/N=C/1\NC(=O)C(=Cc2ccc(o2)c3ccc(cc
    3)S(=O)(=O)N)S1    		 4-{5-[(Z)-(2-IMINO-4-OXO-1,3-THIAZOLIDIN-5-YLIDENE)METHYL]FURAN-2-YL}BENZENESULFONAMIDE
    16670 C86 1 C18 H16 F5 N5 O2 S InChI=1S/C18H16F5N5O2S/c1
    -17(5-13(18(21,22)23)31-1
    6(24)28-17)10-4-9(2-3-11(
    10)20)27-15(29)12-6-26-14
    (7-25-12)30-8-19/h2-4,6-7
    ,13H,5,8H2,1H3,(H2,24,28)
    (H,27,29)/t13-,17-/m0/s1;
    JRPAQOLQALFUAQ-GUYCJALGSA-N    		 C[C@]1(C[C@H](SC(=N1)N)C(F)(F)F)c2cc(ccc
    2F)NC(=O)c3cnc(cn3)OCF; CC1(CC(SC(=N1)N)
    C(F)(F)F)c2cc(ccc2F)NC(=O)c3cnc(cn3)OCF;
    C[C]1(C[CH](SC(=N1)N)C(F)(F)F)c2cc(NC(=
    O)c3cnc(OCF)cn3)ccc2F; C[C@]1(C[C@H](SC(
    =N1)N)C(F)(F)F)c2cc(NC(=O)c3cnc(OCF)cn3)
    ccc2F    		 N-[3-[(4S,6S)-2-azanyl-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-thiazin-4-yl]-4-fluoranyl-phenyl]-5-(fluoranylmethoxy)pyrazine-2-carboxamide
    16671 C87
    CHEMBL1078178
    DB11763
    ZINC000043199890    		 3 C23 H22 N6 O2 InChI=1S/C23H22N6O2/c24-1
    0-12-25-22(30)18-3-1-17(2
    -4-18)21-9-11-26-23(28-21
    )27-19-5-7-20(8-6-19)29-1
    3-15-31-16-14-29/h1-9,11H
    ,12-16H2,(H,25,30)(H,26,2
    7,28);
    ZVHNDZWQTBEVRY-UHFFFAOYSA-N    		 O=C(NCC#N)c1ccc(cc1)c2ccnc(Nc3ccc(cc3)N4
    CCOCC4)n2; c1cc(ccc1c2ccnc(n2)Nc3ccc(cc3
    )N4CCOCC4)C(=O)NCC#N    		 Momelotinib
    16672 C88
    CHEMBL2030558
    ZINC000084669858    		 1 C19 H24 N6 O InChI=1S/C19H24N6O/c1-12-
    9-14(3-4-15(12)26-2)17-16
    -18(20)22-11-23-19(16)25(
    24-17)10-13-5-7-21-8-6-13
    /h3-4,9,11,13,21H,5-8,10H
    2,1-2H3,(H2,20,22,23);
    MQULVMDBNSSIMR-UHFFFAOYSA-N    		 COc1ccc(cc1C)c2nn(CC3CCNCC3)c4ncnc(N)c24
    ; n1c(c2c(nc1)n(nc2c3ccc(OC)c(c3)C)CC4CC
    NCC4)N; Cc1cc(ccc1OC)c2c3c(ncnc3n(n2)CC4
    CCNCC4)N    		 3-(4-methoxy-3-methylphenyl)-1-(piperidin-4-ylmethyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
    16673 C89 1 C28 H27 N5 O2 InChI=1S/C28H27N5O2/c1-30
    -12-14-32(15-13-30)27(34)
    21-7-3-6-19(16-21)18-33-2
    3-10-4-9-22-25(23)24(31(2
    )28(22)35)17-20-8-5-11-29
    -26(20)33/h3-11,16-17H,12
    -15,18H2,1-2H3;
    JRPANEMUMWGKLR-UHFFFAOYSA-N    		 CN1CCN(CC1)C(=O)c2cccc(c2)CN3c4cccc5c4C(
    =Cc6c3nccc6)N(C5=O)C; CN1CCN(CC1)C(=O)c2
    cccc(CN3c4cccc5C(=O)N(C)C(=Cc6cccnc36)c4
    5)c2    		 1-methyl-6-(3-(4-methylpiperazine-1-carbonyl)benzyl)-1,2a1,5a,6-tetrahydro-2H-pyrido[3',2':6,7]azepino[4,3,2-cd]isoindol-2-one
    16674 C8A
    CHEMBL198013
    ZINC000013673771    		 1 C14 H17 N O6 P2 InChI=1S/C14H17NO6P2/c16-
    22(17,18)14(23(19,20)21)1
    5-13-8-6-12(7-9-13)10-11-
    4-2-1-3-5-11/h1-9,14-15H,
    10H2,(H2,16,17,18)(H2,19,
    20,21);
    UUWAWXLKQDUPIO-UHFFFAOYSA-N    		 c1ccc(cc1)Cc2ccc(cc2)NC(P(=O)(O)O)P(=O)(
    O)O; O[P](O)(=O)C(Nc1ccc(Cc2ccccc2)cc1)[
    P](O)(O)=O; c2(Cc1ccccc1)ccc(NC(P(O)(O)=
    O)P(O)(=O)O)cc2    		 {[(4-benzylphenyl)amino]methylene}bis(phosphonic acid)
    16675 C8B
    CHEMBL2270639
    ZINC000014765775    		 1 C22 H22 N4 O5 InChI=1S/C22H22N4O5/c1-24
    -18(11-15-13-23-16-9-6-10
    -17(19(15)16)26(30)31)20(
    27)25(2)22(29,21(24)28)12
    -14-7-4-3-5-8-14/h3-10,13
    ,18,23,29H,11-12H2,1-2H3/
    t18-,22+/m0/s1;
    PCCPGPMTZJOQFC-PGRDOPGGSA-N    		 CN1C(C(=O)N(C(C1=O)(Cc2ccccc2)O)C)Cc3c[n
    H]c4c3c(ccc4)[N+](=O)[O-]; CN1[C@@H](Cc2
    c[nH]c3cccc(c23)[N+]([O-])=O)C(=O)N(C)[C
    @@](O)(Cc4ccccc4)C1=O; CN1[C@H](C(=O)N([
    C@](C1=O)(Cc2ccccc2)O)C)Cc3c[nH]c4c3c(cc
    c4)[N+](=O)[O-]; CN1[CH](Cc2c[nH]c3cccc(
    c23)[N+]([O-])=O)C(=O)N(C)[C](O)(Cc4cccc
    c4)C1=O    		 (3~{R},6~{S})-1,4-dimethyl-6-[(4-nitro-1~{H}-indol-3-yl)methyl]-3-oxidanyl-3-(phenylmethyl)piperazine-2,5-dione
    16676 C8C
    CHEMBL236777
    DB07535
    ZINC000028826876    		 1 C14 H14 N4 O InChI=1S/C14H14N4O/c15-14
    -17-11(8-13(19)18-14)4-2-
    9-1-3-10-5-6-16-12(10)7-9
    /h1,3,5-8,16H,2,4H2,(H3,1
    5,17,18,19);
    VRAZIAJSKFRSIP-UHFFFAOYSA-N    		 c1cc(cc2c1cc[nH]2)CCC3=CC(=O)NC(=N3)N; O
    =C1C=C(N=C(N)N1)CCc2ccc3c(c2)ncc3; NC1=N
    C(=CC(=O)N1)CCc2ccc3cc[nH]c3c2    		 2-amino-6-[2-(1H-indol-6-yl)ethyl]pyrimidin-4(3H)-one
    16677 C8D 2 C29 H40 B N4 O8 InChI=1S/C29H40BN4O8/c1-2
    9(2,3)24(33-28(38)42-19-9
    -5-6-10-19)27(37)34-17-20
    (16-22(34)25(36)32-23(13-
    15-35)30(39)40)41-26-21-1
    1-7-4-8-18(21)12-14-31-26
    /h4,7-8,11-12,14,19-20,22
    -24,35,39H,5-6,9-10,13,15
    -17H2,1-3H3,(H,32,36)(H,3
    3,38)/q-1/t20-,22+,23+,24
    -/m1/s1;
    COHYIEQRPXQCHT-AYVPJYCDSA-N    		 B([C@H](CCO)NC(=O)[C@@H]1C[C@H](CN1C(=O)
    [C@H](C(C)(C)C)NC(=O)OC2CCCC2)Oc3c4ccccc
    4ccn3)(O)[O-]; CC(C)(C)[C@H](NC(=O)OC1CC
    CC1)C(=O)N2C[C@@H](C[C@H]2C(=O)N[C@@H](C
    CO)B(O)[O-])Oc3nccc4ccccc34; CC(C)(C)[CH
    ](NC(=O)OC1CCCC1)C(=O)N2C[CH](C[CH]2C(=O
    )N[CH](CCO)B(O)[O-])Oc3nccc4ccccc34; B(C
    (CCO)NC(=O)C1CC(CN1C(=O)C(C(C)(C)C)NC(=O
    )OC2CCCC2)Oc3c4ccccc4ccn3)(O)[O-]; O=C(N
    3C(C(=O)NC(B([O-])O)CCO)CC(Oc1nccc2c1ccc
    c2)C3)C(NC(=O)OC4CCCC4)C(C)(C)C    		 N-[(CYCLOPENTYLOXY)CARBONYL]-3-METHYL-L-VALYL-(4R)-N-{(1R)-3-HYDROXY-1-[HYDROXY(OXIDO)BORANYL]PROPYL}-4-(ISOQUINOLIN-1-YLOXY)-L-PROLINAMIDE
    16678 C8E
    DB04233
    ZINC000014881140    		 920 C16 H34 O5 InChI=1S/C16H34O5/c1-2-3-
    4-5-6-7-9-18-11-13-20-15-
    16-21-14-12-19-10-8-17/h1
    7H,2-16H2,1H3;
    FEOZZFHAVXYAMB-UHFFFAOYSA-N    		 O(CCCCCCCC)CCOCCOCCOCCO; CCCCCCCCOCCOCCO
    CCOCCO    		 (HYDROXYETHYLOXY)TRI(ETHYLOXY)OCTANE
    16679 C8F
    CHEMBL1231634
    ZINC000058632869    		 1 C38 H66 F N O9 InChI=1S/C38H66FNO9/c1-2-
    3-4-5-6-7-8-9-10-11-14-17
    -20-31(42)34(44)30(27-48-
    38-37(47)36(46)35(45)32(2
    6-41)49-38)40-33(43)21-18
    -15-12-13-16-19-28-22-24-
    29(39)25-23-28/h22-25,30-
    32,34-38,41-42,44-47H,2-2
    1,26-27H2,1H3,(H,40,43)/t
    30-,31+,32+,34-,35-,36-,3
    7+,38-/m0/s1;
    FBUHIWMNUBFIJZ-ZORUMLJWSA-N    		 CCCCCCCCCCCCCCC(C(C(COC1C(C(C(C(O1)CO)O)
    O)O)NC(=O)CCCCCCCc2ccc(cc2)F)O)O; CCCCCC
    CCCCCCCC[CH](O)[CH](O)[CH](CO[CH]1O[CH](
    CO)[CH](O)[CH](O)[CH]1O)NC(=O)CCCCCCCc2c
    cc(F)cc2; CCCCCCCCCCCCCC[C@H]([C@H]([C@H
    ](CO[C@@H]1[C@@H]([C@H]([C@H]([C@H](O1)C
    O)O)O)O)NC(=O)CCCCCCCc2ccc(cc2)F)O)O; Fc
    1ccc(cc1)CCCCCCCC(=O)NC(COC2OC(C(O)C(O)C
    2O)CO)C(O)C(O)CCCCCCCCCCCCCC; CCCCCCCCCC
    CCCC[C@@H](O)[C@@H](O)[C@H](CO[C@H]1O[C@
    H](CO)[C@H](O)[C@H](O)[C@H]1O)NC(=O)CCCC
    CCCc2ccc(F)cc2    		 8-(4-fluorophenyl)-N-{(1S,2S,3R)-1-[(alpha-D-galactopyranosyloxy)methyl]-2,3-dihydroxyheptadecyl}octanamide;
    (2S,3S,4R)-N-4-FLUOROPHENYLOCTANOYL- 1-[(ALPHA-D-GALACTOPYRANOSYL)OXY]-2-AMINO-OCTADECANE-3,4-DIOL
    16680 C8G 2 C18 H24 Cl2 N4 O3 InChI=1S/C18H24Cl2N4O3/c1
    -2-17(26)24-10-12(11-24)2
    2-3-5-23(6-4-22)18(27)9-2
    1-15-7-13(19)14(20)8-16(1
    5)25/h7-8,12,21,25H,2-6,9
    -11H2,1H3;
    JZGAPYVXPKOQIL-UHFFFAOYSA-N    		 CCC(=O)N1CC(C1)N2CCN(CC2)C(=O)CNc3cc(c(c
    c3O)Cl)Cl; CCC(=O)N1CC(C1)N2CCN(CC2)C(=O
    )CNc3cc(Cl)c(Cl)cc3O; O=C(N1CC(C1)N3CCN(
    C(CNc2c(cc(c(c2)Cl)Cl)O)=O)CC3)CC    		 1-[3-(4-{[(4,5-dichloro-2-hydroxyphenyl)amino]acetyl}piperazin-1-yl)azetidin-1-yl]propan-1-one
    16681 C8H
    ZINC000014765804    		 1 C22 H22 N4 O4 InChI=1S/C22H22N4O4/c1-24
    -18(11-14-7-4-3-5-8-14)21
    (27)25(2)19(22(24)28)12-1
    5-13-23-16-9-6-10-17(20(1
    5)16)26(29)30/h3-10,13,18
    -19,23H,11-12H2,1-2H3/t18
    -,19-/m0/s1;
    GJJXGBLNXDIHIQ-OALUTQOASA-N    		 CN1[CH](Cc2ccccc2)C(=O)N(C)[CH](Cc3c[nH]
    c4cccc(c34)[N+]([O-])=O)C1=O; CN1C(C(=O)
    N(C(C1=O)Cc2c[nH]c3c2c(ccc3)[N+](=O)[O-]
    )C)Cc4ccccc4; CN1[C@H](C(=O)N([C@H](C1=O
    )Cc2c[nH]c3c2c(ccc3)[N+](=O)[O-])C)Cc4cc
    ccc4; CN1[C@@H](Cc2ccccc2)C(=O)N(C)[C@@H
    ](Cc3c[nH]c4cccc(c34)[N+]([O-])=O)C1=O    		 (3~{S},6~{S})-1,4-dimethyl-3-[(4-nitro-1~{H}-indol-3-yl)methyl]-6-(phenylmethyl)piperazine-2,5-dione
    16682 C8I
    CHEMBL4847636    		 1 C11 H14 Cl N O3 InChI=1S/C11H14ClNO3/c12-
    10-3-1-8(2-4-10)9(5-6-14)
    7-11(15)13-16/h1-4,9,14,1
    6H,5-7H2,(H,13,15)/t9-/m0
    /s1;
    QBLNQHDMSLPBCU-VIFPVBQESA-N    		 c1cc(ccc1C(CCO)CC(=O)NO)Cl; OCC[C@@H](CC
    (=O)NO)c1ccc(Cl)cc1; Clc1ccc(cc1)C(CCO)C
    C(=O)NO; c1cc(ccc1[C@@H](CCO)CC(=O)NO)Cl
    ; OCC[CH](CC(=O)NO)c1ccc(Cl)cc1    		 (3S)-3-(4-chlorophenyl)-N,5-dihydroxypentanamide
    16683 C8J 0 C24 H32 N8 O6 InChI=1S/C24H32N8O6/c25-1
    5(24(36)37)5-2-7-31(8-6-1
    3-3-1-4-14(9-13)21(27)35)
    10-16-18(33)19(34)23(38-1
    6)32-12-30-17-20(26)28-11
    -29-22(17)32/h1,3-4,9,11-
    12,15-16,18-19,23,33-34H,
    2,5-8,10,25H2,(H2,27,35)(
    H,36,37)(H2,26,28,29)/t15
    -,16-,18-,19-,23-/m1/s1;
    HSCPXDPGPWYINM-AXKRAVOISA-N    		 c1cc(cc(c1)C(=O)N)CCN(CCCC(C(=O)O)N)CC2C
    (C(C(O2)n3cnc4c3ncnc4N)O)O; c1cc(cc(c1)C
    (=O)N)CCN(CCC[C@H](C(=O)O)N)C[C@@H]2[C@H
    ]([C@H]([C@@H](O2)n3cnc4c3ncnc4N)O)O; c1
    2ncnc(c1ncn2C3OC(C(C3O)O)CN(CCCC(N)C(O)=
    O)CCc4cccc(C(N)=O)c4)N; N[CH](CCCN(CCc1c
    ccc(c1)C(N)=O)C[CH]2O[CH]([CH](O)[CH]2O)
    n3cnc4c(N)ncnc34)C(O)=O; N[C@H](CCCN(CCc
    1cccc(c1)C(N)=O)C[C@H]2O[C@H]([C@H](O)[C
    @@H]2O)n3cnc4c(N)ncnc34)C(O)=O    		 (2~{R})-5-[2-(3-aminocarbonylphenyl)ethyl-[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl]amino]-2-azanyl-pentanoic acid
    16684 C8K 1 C14 H10 Br F N2 O3 InChI=1S/C14H10BrFN2O3/c1
    5-9-4-10(16)13(17-6-9)14(
    19)18-5-8-1-2-11-12(3-8)2
    1-7-20-11/h1-4,6H,5,7H2,(
    H,18,19);
    NBPWKDCTKUAUCU-UHFFFAOYSA-N    		 c1cc2c(cc1CNC(=O)c3c(cc(cn3)Br)F)OCO2; F
    c1cc(Br)cnc1C(=O)NCc2ccc3OCOc3c2    		 ~{N}-(1,3-benzodioxol-5-ylmethyl)-5-bromanyl-3-fluoranyl-pyridine-2-carboxamide
    16685 C8L 1 C48 H48 N32 O16 InChI=1S/C48H48N32O16/c81
    -33-49-1-50-18-20-54(34(5
    0)82)4-58-22-24-62(38(58)
    86)8-66-26-28-70(42(66)90
    )12-74-30-32-78(46(74)94)
    15-77-31-29-73(45(77)93)1
    1-69-27-25-65(41(69)89)7-
    61-23-21-57(37(61)85)3-53
    (33)19-17(49)51-2-52(18)3
    6(84)56(20)6-60(22)40(88)
    64(24)10-68(26)44(92)72(2
    8)14-76(30)48(96)80(32)16
    -79(31)47(95)75(29)13-71(
    27)43(91)67(25)9-63(23)39
    (87)59(21)5-55(19)35(51)8
    3/h17-32H,1-16H2/t17-,18+
    ,19+,20-,21-,22+,23+,24-,
    25-,26+,27+,28-,29-,30+,3
    1+,32-;
    CONWISUOKHSUDR-LBCLZKRDSA-N    		 O=C1[N@@]2C[N@]3C4C5[N@@](C[N@]6C7C8[N@@
    ](C[N@]9C%10C%11[N@@](C[N@]%12C%13C%14[N
    @@](C[N@]%15C%16C%17[N@@](C[N@]%18C%19C%
    20[N@@](C[N@]%21C%22C%23[N@@](C[N@]1C%24
    C2N%25CN4C(=O)N5CN7C(=O)N8CN%10C(=O)N%11
    CN%13C(=O)N%14CN%16C(=O)N%17CN%19C(=O)N%
    20CN%22C(=O)N%23CN%24C%25=O)C%21=O)C%18=
    O)C%15=O)C%12=O)C9=O)C6=O)C3=O; O=C1[N]2
    C[N]3C4C5[N](C[N]6C7C8[N](C[N]9C%10C%11[
    N](C[N]%12C%13C%14[N](C[N]%15C%16C%17[N]
    (C[N]%18C%19C%20[N](C[N]%21C%22C%23[N](C
    [N]1C%24C2N%25CN4C(=O)N5CN7C(=O)N8CN%10C
    (=O)N%11CN%13C(=O)N%14CN%16C(=O)N%17CN%1
    9C(=O)N%20CN%22C(=O)N%23CN%24C%25=O)C%21
    =O)C%18=O)C%15=O)C%12=O)C9=O)C6=O)C3=O;
    C1N2C3C4N(C2=O)CN5C6C7N(C5=O)CN8C9C2N(C8
    =O)CN5C8C%10N(C5=O)CN5C%11C%12N(C5=O)CN5
    C%13C%14N(C5=O)CN5C%15C%16N(C5=O)CN5C%17
    C(N1C5=O)N1CN3C(=O)N4CN6C(=O)N7CN9C(=O)N
    2CN8C(=O)N%10CN%11C(=O)N%12CN%13C(=O)N%1
    4CN%15C(=O)N%16CN%17C1=O    		 Cucurbit[8]uril
    16686 C8M
    CHEMBL462656
    ZINC000040392129    		 2 C15 H23 N7 O4 InChI=1S/C15H23N7O4/c1-7-
    20-10-13(17)18-6-19-14(10
    )22(7)15-12(25)11(24)8(26
    -15)5-21(2)4-3-9(16)23/h6
    ,8,11-12,15,24-25H,3-5H2,
    1-2H3,(H2,16,23)(H2,17,18
    ,19)/t8-,11-,12-,15-/m1/s
    1;
    MAQWABZHWBDHHD-PMXXHBEXSA-N    		 Cc1nc2c(ncnc2n1C3C(C(C(O3)CN(C)CCC(=O)N)
    O)O)N; O=C(N)CCN(C)CC3OC(n2c(nc1c(ncnc12
    )N)C)C(O)C3O; CN(CCC(N)=O)C[CH]1O[CH]([C
    H](O)[CH]1O)n2c(C)nc3c(N)ncnc23; CN(CCC(
    N)=O)C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2c(
    C)nc3c(N)ncnc23; Cc1nc2c(ncnc2n1[C@H]3[C
    @@H]([C@@H]([C@H](O3)C[N@@](C)CCC(=O)N)O
    )O)N    		 3-[{[(2R,3S,4R,5R)-5-(6-amino-8-methyl-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl}(methyl)amino]propanamid e;
    5'-[(2-carboxamidomethyl)methylamino]-5'-deoxy-8-methyladenosine
    16687 C8N 2 C21 H21 N2 O3 S InChI=1S/C21H20N2O3S/c1-2
    2(2)19-15(10-14-8-5-7-13-
    6-3-4-9-16(13)14)11-18(24
    )23-17(21(25)26)12-27-20(
    19)23/h3-9,11,17H,10,12H2
    ,1-2H3,(H,25,26)/p+1/t17-
    /m1/s1;
    BCEJXMPUFHXHBT-QGZVFWFLSA-O    		 C[NH+](C)C1=C2SC[C@@H](N2C(=O)C=C1Cc3ccc
    c4ccccc34)C(O)=O; C[NH+](C)C1=C2N([C@H](
    CS2)C(=O)O)C(=O)C=C1Cc3cccc4c3cccc4; C[N
    H+](C)C1=C2SC[CH](N2C(=O)C=C1Cc3cccc4ccc
    cc34)C(O)=O; C[NH+](C)C1=C2N(C(CS2)C(=O)
    O)C(=O)C=C1Cc3cccc4c3cccc4    		 [(3~{S})-3-carboxy-7-(naphthalen-1-ylmethyl)-5-oxidanylidene-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridin-8-yl]-dimethyl-azanium
    16688 C8O
    ZINC000004313545    		 2 C9 H11 N3 O4 InChI=1S/C9H11N3O4/c10-3-
    4-11-8-2-1-6(12(15)16)5-7
    (8)9(13)14/h1-2,5,11H,3-4
    ,10H2,(H,13,14);
    PGIQBPZLZVDGHP-UHFFFAOYSA-N    		 c1cc(c(cc1[N+](=O)[O-])C(=O)O)NCCN; NCCN
    c1ccc(cc1C(O)=O)[N+]([O-])=O    		 2-(2-azanylethylamino)-5-nitro-benzoic acid
    16689 C8P
    CHEMBL260403
    ZINC000049952316    		 2 C38 H67 N O9 InChI=1S/C38H67NO9/c1-2-3
    -4-5-6-7-8-9-10-11-14-20-
    25-31(41)34(43)30(28-47-3
    8-37(46)36(45)35(44)32(27
    -40)48-38)39-33(42)26-21-
    15-12-13-17-22-29-23-18-1
    6-19-24-29/h16,18-19,23-2
    4,30-32,34-38,40-41,43-46
    H,2-15,17,20-22,25-28H2,1
    H3,(H,39,42)/t30-,31+,32+
    ,34-,35-,36-,37+,38-/m0/s
    1;
    YEKLGTQAMSELFI-ZORUMLJWSA-N    		 CCCCCCCCCCCCCC[C@H]([C@H]([C@H](CO[C@@H]
    1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)NC
    (=O)CCCCCCCc2ccccc2)O)O; CCCCCCCCCCCCCC[
    C@@H](O)[C@@H](O)[C@H](CO[C@H]1O[C@H](CO
    )[C@H](O)[C@H](O)[C@H]1O)NC(=O)CCCCCCCc2
    ccccc2; O=C(NC(COC1OC(C(O)C(O)C1O)CO)C(O
    )C(O)CCCCCCCCCCCCCC)CCCCCCCc2ccccc2; CCC
    CCCCCCCCCCCC(C(C(COC1C(C(C(C(O1)CO)O)O)O
    )NC(=O)CCCCCCCc2ccccc2)O)O; CCCCCCCCCCCC
    CC[CH](O)[CH](O)[CH](CO[CH]1O[CH](CO)[CH
    ](O)[CH](O)[CH]1O)NC(=O)CCCCCCCc2ccccc2    		 N-{(1S,2S,3R)-1-[(alpha-D-galactopyranosyloxy)methyl]-2,3-dihydroxyheptadecyl}-8-phenyloctanamide;
    (2S,3S,4R)-N-PHENYLOCTANOYL-1-[(ALPHA-D-GALACTOPYRANOSYL)OXY]-2-AMINO-OCTADECANE-3,4-DIOL
    16690 C8Q
    CHEMBL2079292
    ZINC000084672585    		 2 C20 H17 N O4 S InChI=1S/C20H17NO4S/c1-25
    -18-14(9-13-7-4-6-12-5-2-
    3-8-15(12)13)10-17(22)21-
    16(20(23)24)11-26-19(18)2
    1/h2-8,10,16H,9,11H2,1H3,
    (H,23,24)/t16-/m0/s1;
    PPMCZEBJGJNUJF-INIZCTEOSA-N    		 COC1=C2N([C@@H](CS2)C(=O)O)C(=O)C=C1Cc3c
    ccc4c3cccc4; COC1=C2SC[CH](N2C(=O)C=C1Cc
    3cccc4ccccc34)C(O)=O; COC1=C2SC[C@H](N2C
    (=O)C=C1Cc3cccc4ccccc34)C(O)=O; COC1=C2N
    (C(CS2)C(=O)O)C(=O)C=C1Cc3cccc4c3cccc4    		 (3~{R})-8-methoxy-7-(naphthalen-1-ylmethyl)-5-oxidanylidene-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid
    16691 C8R
    ZINC000103535653    		 2 C15 H21 N5 O14 P2 InChI=1S/C15H21N5O14P2/c1
    6-15-18-6-11-17-3-19(12(6
    )25)13-9(23)7(21)4(32-13)
    1-30-35(26,27)34-36(28,29
    )31-2-5-8(22)10(24)14(33-
    5)20(11)15/h3-5,7-10,13-1
    4,21-24H,1-2H2,(H2,16,18)
    (H,26,27)(H,28,29)/t4-,5-
    ,7-,8-,9-,10-,13-,14-/m1/
    s1;
    RNYBVHDVCKIICB-AIKIOGRUSA-N    		 C1C2C(C(C(O2)n3c4c(nc3N)C(=O)N(C=N4)C5C(
    C(C(O5)COP(=O)(OP(=O)(O1)O)O)O)O)O)O; C1
    [C@@H]2[C@H]([C@H]([C@@H](O2)n3c4c(nc3N)
    C(=O)N(C=N4)[C@H]5[C@@H]([C@@H]([C@H](O5
    )COP(=O)(OP(=O)(O1)O)O)O)O)O)O; Nc1nc2C(
    =O)[N]3C=Nc2n1[CH]4O[CH](CO[P](O)(=O)O[P
    ](O)(=O)OC[CH]5O[CH]3[CH](O)[CH]5O)[CH](
    O)[CH]4O; O=C2N3C=Nc1n(c(nc12)N)C5OC(COP
    (=O)(O)OP(=O)(O)OCC4OC3C(O)C4O)C(O)C5O;
    Nc1nc2C(=O)[N@]3C=Nc2n1[C@@H]4O[C@H](CO[
    P](O)(=O)O[P](O)(=O)OC[C@H]5O[C@@H]3[C@H
    ](O)[C@@H]5O)[C@@H](O)[C@H]4O    		 8-Amino-N1-Cyclic Inosine 5'-Diphosphoribose
    16692 C8S 2 C18 H29 N3 O3 InChI=1S/C18H29N3O3/c19-6
    -12-1-11-2-13(11)21(12)15
    (22)14(20)16-3-10-4-17(23
    ,7-16)9-18(24,5-10)8-16/h
    10-14,23-24H,1-9,19-20H2/
    t10-,11-,12+,13+,14-,16-,
    17+,18-/m1/s1;
    NFCLGRKAEZJOPE-KAARGAEXSA-N    		 NC[C@@H]1C[C@@H]2C[C@@H]2N1C(=O)[C@@H](N
    )C34CC5C[C@](O)(C[C@](O)(C5)C3)C4; C1C2C
    C2N(C1CN)C(=O)C(C34CC5CC(C3)(CC(C5)(C4)O
    )O)N; C1[C@@H]2C[C@@H]2N([C@@H]1CN)C(=O)
    [C@H](C34CC5C[C@](C3)(C[C@@](C5)(C4)O)O)
    N; NC[CH]1C[CH]2C[CH]2N1C(=O)[CH](N)C34C
    C5C[C](O)(C[C](O)(C5)C3)C4; C1C2(CC3(CC1
    (CC(C2)C3)C(N)C(N4C(CC5C4C5)CN)=O)O)O    		 (2S)-2-amino-1-[(1S,3S,5S)-3-(aminomethyl)-2-azabicyclo[3.1.0]hexan-2-yl]-2-[(1r,3R,5S,7S)-3,5-dihydroxytricyclo[3.3.1.1~3,7~]decan-1-yl]ethan-1-one
    16693 C8U
    CHEMBL513599
    ZINC000100001883    		 3 C16 H15 F3 N2 O4 InChI=1S/C16H15F3N2O4/c1-
    8-12(15(22)25-3)13(14(21(
    23)24)9(2)20-8)10-6-4-5-7
    -11(10)16(17,18)19/h4-7,1
    3,20H,1-3H3/t13-/m0/s1;
    ZFLWDHHVRRZMEI-ZDUSSCGKSA-N    		 COC(=O)C1=C(C)NC(=C([CH]1c2ccccc2C(F)(F)
    F)[N](=O)=O)C; COC(=O)C1=C(C)NC(=C([C@H]
    1c2ccccc2C(F)(F)F)[N](=O)=O)C; CC1=C(C(C
    (=C(N1)C)N(=O)=O)c2ccccc2C(F)(F)F)C(=O)O
    C; CC1=C([C@@H](C(=C(N1)C)N(=O)=O)c2cccc
    c2C(F)(F)F)C(=O)OC    		 methyl (4~{S})-2,6-dimethyl-5-nitro-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carboxylate
    16694 C8V 6 C13 H23 N5 O7 S InChI=1S/C13H23N5O7S/c19-
    8-18-7-10(17-25-26(22,23)
    24)3-4-11(18)13(21)16-15-
    12(20)9-2-1-5-14-6-9/h8-1
    1,14,17H,1-7H2,(H,15,20)(
    H,16,21)(H,22,23,24)/t9-,
    10-,11+/m1/s1;
    KMYLRFCWFBWPGR-MXWKQRLJSA-N    		 O[S](=O)(=O)ON[CH]1CC[CH](N(C1)C=O)C(=O)
    NNC(=O)[CH]2CCCNC2; C1CC(CNC1)C(=O)NNC(=
    O)C2CCC(CN2C=O)NOS(=O)(=O)O; O[S](=O)(=O
    )ON[C@@H]1CC[C@H](N(C1)C=O)C(=O)NNC(=O)[
    C@@H]2CCCNC2; O=S(ONC1CN(C=O)C(CC1)C(=O)
    NNC(C2CNCCC2)=O)(O)=O; C1C[C@H](CNC1)C(=
    O)NNC(=O)[C@@H]2CC[C@H](CN2C=O)NOS(=O)(=
    O)O    		 (2S,5R)-1-formyl-N'-[(3R)-piperidine-3-carbonyl]-5-[(sulfooxy)amino]piperidine-2-carbohydrazide;
    OPEN FORM - Zidebactam
    16695 C8W 1 C20 H19 N5 O5 S InChI=1S/C20H19N5O5S/c1-2
    9-11-5-4-9(7-12(11)30-6-2
    -3-13(26)27)14-10(8-21)18
    (23)25-20-15(14)16(22)17(
    31-20)19(24)28/h4-5,7H,2-
    3,6,22H2,1H3,(H2,23,25)(H
    2,24,28)(H,26,27);
    AOCGBLZWUILERQ-UHFFFAOYSA-N    		 COc1ccc(cc1OCCCC(O)=O)c2c(C#N)c(N)nc3sc(
    C(N)=O)c(N)c23; COc1ccc(cc1OCCCC(=O)O)c2
    c(c(nc3c2c(c(s3)C(=O)N)N)N)C#N    		 4-[5-[2-aminocarbonyl-3,6-bis(azanyl)-5-cyano-thieno[2,3-b]pyridin-4-yl]-2-methoxy-phenoxy]butanoic acid
    16696 C8X
    ZINC000002040111    		 3 C12 H14 O6 InChI=1S/C12H14O6/c13-5-7
    -17-11(15)9-1-2-10(4-3-9)
    12(16)18-8-6-14/h1-4,13-1
    4H,5-8H2;
    QPKOBORKPHRBPS-UHFFFAOYSA-N    		 OCCOC(=O)c1ccc(cc1)C(=O)OCCO; c1cc(ccc1C
    (=O)OCCO)C(=O)OCCO    		 bis(2-hydroxyethyl) benzene-1,4-dicarboxylate;
    bis(2-hydroxyethyl) terephthalate
    16697 C8Y 6 C7 H11 N3 O5 S InChI=1S/C7H11N3O5S/c8-3-
    7-2-1-6(4-10(7)5-11)9-15-
    16(12,13)14/h5-7,9H,1-2,4
    H2,(H,12,13,14)/t6-,7+/m1
    /s1;
    QMRJJHLCVKRXGQ-RQJHMYQMSA-N    		 O=S(O)(=O)ONC1CCC(C#N)N(C=O)C1; C1CC(N(C
    C1NOS(=O)(=O)O)C=O)C#N; O[S](=O)(=O)ON[C
    H]1CC[CH](C#N)N(C1)C=O; C1C[C@H](N(C[C@@
    H]1NOS(=O)(=O)O)C=O)C#N; O[S](=O)(=O)ON[
    C@@H]1CC[C@@H](C#N)N(C1)C=O    		 (2S,5R)-1-formyl-5-[(sulfooxy)amino]piperidine-2-carbonitrile;
    open form - WCK 4234
    16698 C8Z 2 C17 H17 N3 InChI=1S/C17H17N3/c1-2-5-
    13(6-3-1)15-7-4-12-20(15)
    16-9-11-19-17-14(16)8-10-
    18-17/h1-3,5-6,8-11,15H,4
    ,7,12H2,(H,18,19)/t15-/m1
    /s1;
    GUMMAYIOLPYJKE-OAHLLOKOSA-N    		 c1ccc(cc1)C2CCCN2c3ccnc4c3cc[nH]4; C1C[C
    H](N(C1)c2ccnc3[nH]ccc23)c4ccccc4; c1ccc
    (cc1)[C@H]2CCCN2c3ccnc4c3cc[nH]4; C1C[C@
    @H](N(C1)c2ccnc3[nH]ccc23)c4ccccc4    		 4-[(2~{R})-2-phenylpyrrolidin-1-yl]-1~{H}-pyrrolo[2,3-b]pyridine
    16699 C90
    CHEMBL260091
    DB07536
    ZINC000029049396    		 5 C24 H27 N3 O5 InChI=1S/C24H27N3O5/c1-17
    (28)22(24(30)26-31)25-23(
    29)21-10-8-19(9-11-21)3-2
    -18-4-6-20(7-5-18)16-27-1
    2-14-32-15-13-27/h4-11,17
    ,22,28,31H,12-16H2,1H3,(H
    ,25,29)(H,26,30)/t17-,22+
    /m1/s1;
    FQYBTYFKOHPWQT-VGSWGCGISA-N    		 C[CH](O)[CH](NC(=O)c1ccc(cc1)C#Cc2ccc(CN
    3CCOCC3)cc2)C(=O)NO; C[C@@H](O)[C@H](NC(
    =O)c1ccc(cc1)C#Cc2ccc(CN3CCOCC3)cc2)C(=O
    )NO; C[C@H]([C@@H](C(=O)NO)NC(=O)c1ccc(c
    c1)C#Cc2ccc(cc2)CN3CCOCC3)O; CC(C(C(=O)N
    O)NC(=O)c1ccc(cc1)C#Cc2ccc(cc2)CN3CCOCC3
    )O; O=C(NO)C(NC(=O)c3ccc(C#Cc1ccc(cc1)CN
    2CCOCC2)cc3)C(O)C    		 N-{(1S,2R)-2-hydroxy-1-[(hydroxyamino)carbonyl]propyl}-4-{[4-(morpholin-4-ylmethyl)phenyl]ethynyl}benzamide
    16700 C91
    CHEMBL1957258
    ZINC000070463261    		 30 C24 H18 N4 O InChI=1S/C24H18N4O/c29-23
    (26-19-13-12-17-7-1-2-8-1
    8(17)15-19)16-28-22-11-4-
    3-9-20(22)27-24(28)21-10-
    5-6-14-25-21/h1-15H,16H2,
    (H,26,29);
    XYCMWFINXXFAFG-UHFFFAOYSA-N    		 O=C(Nc2cc1ccccc1cc2)Cn4c5ccccc5nc4c3nccc
    c3; c1ccc2cc(ccc2c1)NC(=O)Cn3c4ccccc4nc3
    c5ccccn5; O=C(Cn1c2ccccc2nc1c3ccccn3)Nc4
    ccc5ccccc5c4    		 N-(naphthalen-2-yl)-2-[2-(pyridin-2-yl)-1H-benzimidazol-1-yl]acetamide
    16701 C92
    CHEMBL487431
    DB07537    		 2 C21 H26 N4 O2 InChI=1S/C21H26N4O2/c1-14
    -6-7-16(20(26)23-11-10-15
    -4-2-3-5-15)12-18(14)21(2
    7)25-17-8-9-19(22)24-13-1
    7/h6-9,12-13,15H,2-5,10-1
    1H2,1H3,(H2,22,24)(H,23,2
    6)(H,25,27);
    CLEGTVIMOPPIBR-UHFFFAOYSA-N    		 O=C(NCCC1CCCC1)c3cc(C(=O)Nc2cnc(N)cc2)c(
    cc3)C; Cc1ccc(cc1C(=O)Nc2ccc(nc2)N)C(=O)
    NCCC3CCCC3; Cc1ccc(cc1C(=O)Nc2ccc(N)nc2)
    C(=O)NCCC3CCCC3    		 N'-(6-aminopyridin-3-yl)-N-(2-cyclopentylethyl)-4-methyl-benzene-1,3-dicarboxamide
    16702 C93
    CHEMBL2420945
    ZINC000096911041    		 2 C13 H15 N O5 InChI=1S/C13H15NO5/c15-8-
    4-6-14(7-5-8)10-3-1-2-9(1
    2(16)17)11(10)13(18)19/h1
    -3,8,15H,4-7H2,(H,16,17)(
    H,18,19);
    WHCKCCDPUOWOSW-UHFFFAOYSA-N    		 c1cc(c(c(c1)N2CCC(CC2)O)C(=O)O)C(=O)O; O
    =C(O)c1c(c(ccc1)N2CCC(O)CC2)C(=O)O; OC1C
    CN(CC1)c2cccc(C(O)=O)c2C(O)=O    		 3-(4-hydroxypiperidin-1-yl)benzene-1,2-dicarboxylic acid;
    3-(4-hydroxypiperidine-1-yl) phthalic acid
    16703 C94
    CHEMBL233970
    DB07538
    ZINC000014963245    		 2 C15 H10 F3 N3 O4 S2 InChI=1S/C15H10F3N3O4S2/c
    16-15(17,18)9-5-7(1-4-12(
    9)27(20,23)24)10-3-2-8(25
    -10)6-11-13(22)21-14(19)2
    6-11/h1-6H,(H2,19,21,22)(
    H2,20,23,24)/b11-6-;
    RGVVHQNJKUNSFQ-WDZFZDKYSA-N    		 O=C1C(\SC(=[N@H])N1)=C\c3oc(c2ccc(c(c2)C
    (F)(F)F)S(=O)(=O)N)cc3; N[S](=O)(=O)c1cc
    c(cc1C(F)(F)F)c2oc(cc2)C=C3SC(=N)NC3=O;
    [H]N=C1NC(=O)C(=Cc2ccc(o2)c3ccc(c(c3)C(F
    )(F)F)S(=O)(=O)N)S1; [H]/N=C/1\NC(=O)/C(
    =C/c2ccc(o2)c3ccc(c(c3)C(F)(F)F)S(=O)(=O
    )N)/S1; N[S](=O)(=O)c1ccc(cc1C(F)(F)F)c2
    oc(cc2)\C=C3/SC(=N)NC3=O    		 4-{5-[(Z)-(2-IMINO-4-OXO-1,3-THIAZOLIDIN-5-YLIDENE)METHYL]FURAN-2-YL}-2-(TRIFLUOROMETHYL)BENZENESULFONAMIDE
    16704 C95
    CHEMBL233349
    DB07539
    ZINC000003029819    		 2 C15 H10 N2 O4 S InChI=1S/C15H10N2O4S/c16-
    15-17-13(18)12(22-15)7-10
    -5-6-11(21-10)8-1-3-9(4-2
    -8)14(19)20/h1-7H,(H,19,2
    0)(H2,16,17,18)/b12-7-;
    JLRKRQCTYQGDKJ-GHXNOFRVSA-N    		 [H]N=C1NC(=O)C(=Cc2ccc(o2)c3ccc(cc3)C(=O
    )O)S1; [H]/N=C/1\NC(=O)/C(=C/c2ccc(o2)c3
    ccc(cc3)C(=O)O)/S1; OC(=O)c1ccc(cc1)c2oc
    (cc2)C=C3SC(=N)NC3=O; O=C1C(\SC(=[N@H])N
    1)=C\c3oc(c2ccc(C(=O)O)cc2)cc3; OC(=O)c1
    ccc(cc1)c2oc(cc2)\C=C3/SC(=N)NC3=O    		 4-{5-[(Z)-(2-IMINO-4-OXO-1,3-THIAZOLIDIN-5-YLIDENE)METHYL]FURAN-2-YL}BENZOIC ACID
    16705 C96
    CHEMBL231950
    DB07540
    ZINC000014963253    		 1 C15 H13 N3 O4 S2 InChI=1S/C15H13N3O4S2/c1-
    8(13-14(19)18-15(16)23-13
    )11-6-7-12(22-11)9-2-4-10
    (5-3-9)24(17,20)21/h2-7H,
    1H3,(H2,16,18,19)(H2,17,2
    0,21)/b13-8-;
    AKFVRSQELXTCFW-JYRVWZFOSA-N    		 CC(c1oc(cc1)c2ccc(cc2)[S](N)(=O)=O)=C3SC
    (=N)NC3=O; [H]/N=C/1\NC(=O)/C(=C(\C)/c2c
    cc(o2)c3ccc(cc3)S(=O)(=O)N)/S1; [H]N=C1N
    C(=O)C(=C(C)c2ccc(o2)c3ccc(cc3)S(=O)(=O)
    N)S1; CC(/c1oc(cc1)c2ccc(cc2)[S](N)(=O)=
    O)=C3/SC(=N)NC3=O; O=C1C(\SC(=[N@H])N1)=
    C(\c3oc(c2ccc(cc2)S(=O)(=O)N)cc3)C    		 4-{5-[(1Z)-1-(2-IMINO-4-OXO-1,3-THIAZOLIDIN-5-YLIDENE)ETHYL]-2-FURYL}BENZENESULFONAMIDE
    16706 C97 1 C15 H19 N3 O4 S InChI=1S/C15H19N3O4S/c16-
    10-15(19)18(11-13-2-1-9-2
    2-13)8-7-12-3-5-14(6-4-12
    )23(17,20)21/h1-6,9H,7-8,
    10-11,16H2,(H2,17,20,21);
    FUWNKEOJTVZTMM-UHFFFAOYSA-N    		 NCC(=O)N(CCc1ccc(cc1)[S](N)(=O)=O)Cc2occ
    c2; NS(=O)(=O)c1ccc(CCN(Cc2ccco2)C(=O)CN
    )cc1; c1cc(oc1)CN(CCc2ccc(cc2)S(=O)(=O)N
    )C(=O)CN    		 N-[(furan-2-yl)methyl]-N-[2-(4-sulfamoylphenyl)ethyl]glycinamide
    16707 C98
    CHEMBL4115984    		 2 C26 H26 Cl N3 O4 InChI=1S/C26H26ClN3O4/c27
    -23-14-18(10-11-22(23)19-
    6-2-1-3-7-19)17-28-12-5-1
    3-29-24(31)16-25(32)30-21
    -9-4-8-20(15-21)26(33)34/
    h1-4,6-11,14-15,28H,5,12-
    13,16-17H2,(H,29,31)(H,30
    ,32)(H,33,34);
    SLEBNFGMRDINFV-UHFFFAOYSA-N    		 c1ccc(cc1)c2ccc(cc2Cl)CNCCCNC(=O)CC(=O)N
    c3cccc(c3)C(=O)O; OC(=O)c1cccc(NC(=O)CC(
    =O)NCCCNCc2ccc(c(Cl)c2)c3ccccc3)c1    		 3-[[3-[3-[(3-chloranyl-4-phenyl-phenyl)methylamino]propylamino]-3-oxidanylidene-propanoyl]amino]benzoic acid
    16708 C99
    ZINC000058632876    		 0 C8 H13 N3 O6 InChI=1S/C8H13N3O6/c1-3(1
    2)5(9)8(17)10-6(15)7(16)1
    1(8)2-4(13)14/h3,5,12,17H
    ,2,9H2,1H3,(H,10,15)(H,13
    ,14)/t3-,5+,8-/m1/s1;
    QYFXMTPKEZLAPH-UWBRJAPDSA-N    		 C[C@H]([C@@H]([C@]1(NC(=O)C(=O)N1CC(=O)O
    )O)N)O; C[CH](O)[CH](N)[C]1(O)NC(=O)C(=O
    )N1CC(O)=O; CC(C(C1(NC(=O)C(=O)N1CC(=O)O
    )O)N)O; C[C@@H](O)[C@H](N)[C@@]1(O)NC(=O
    )C(=O)N1CC(O)=O; O=C(O)CN1C(=O)C(=O)NC1(
    O)C(N)C(O)C    		 {(2R)-2-[(1S,2R)-1-AMINO-2-HYDROXYPROPYL]-2-HYDROXY-4,5-DIOXOIMIDAZOLIDIN-1-YL}ACETIC ACID;
    CHROMOPHORE (THR-PHE-GLY)
    16709 C9A
    CHEMBL1231636
    ZINC000058632877    		 4 C30 H29 Cl F N3 O5 S InChI=1S/C30H29ClFN3O5S/c
    1-33-11-13-34(14-12-33)28
    -16-27-24(15-26(28)32)29(
    36)25(30(37)40-19-21-3-7-
    22(31)8-4-21)18-35(27)17-
    20-5-9-23(10-6-20)41(2,38
    )39/h3-10,15-16,18H,11-14
    ,17,19H2,1-2H3;
    UNFJKYZUZIXOQX-UHFFFAOYSA-N    		 CN1CCN(CC1)c2cc3c(cc2F)C(=O)C(=CN3Cc4ccc
    (cc4)S(=O)(=O)C)C(=O)OCc5ccc(cc5)Cl; CN1
    CCN(CC1)c2cc3N(Cc4ccc(cc4)[S](C)(=O)=O)C
    =C(C(=O)OCc5ccc(Cl)cc5)C(=O)c3cc2F; O=S(
    =O)(c1ccc(cc1)CN4c2cc(c(F)cc2C(=O)C(C(=O
    )OCc3ccc(Cl)cc3)=C4)N5CCN(C)CC5)C    		 4-chlorobenzyl 6-fluoro-7-(4-methylpiperazin-1-yl)-1-[4-(methylsulfonyl)benzyl]-4-oxo-1,4-dihydroquinoline-3-carboxylate
    16710 C9B 2 C16 H16 N4 O InChI=1S/C16H16N4O/c1-2-4
    -12(5-3-1)15-11-21-9-8-20
    (15)14-6-7-17-16-13(14)10
    -18-19-16/h1-7,10,15H,8-9
    ,11H2,(H,17,18,19)/t15-/m
    1/s1;
    SHOIDMMLBCSHEP-OAHLLOKOSA-N    		 C1CN([CH](CO1)c2ccccc2)c3ccnc4n[nH]cc34;
    c1ccc(cc1)[C@H]2COCCN2c3ccnc4c3c[nH]n4;
    C1CN([C@H](CO1)c2ccccc2)c3ccnc4n[nH]cc3
    4; c1ccc(cc1)C2COCCN2c3ccnc4c3c[nH]n4    		 (3~{S})-3-phenyl-4-(2~{H}-pyrazolo[3,4-b]pyridin-4-yl)morpholine
    16711 C9C
    ZINC000004979133    		 11 C10 H10 O5 InChI=1S/C10H10O5/c11-5-6
    -15-10(14)8-3-1-7(2-4-8)9
    (12)13/h1-4,11H,5-6H2,(H,
    12,13);
    BCBHDSLDGBIFIX-UHFFFAOYSA-N    		 c1cc(ccc1C(=O)O)C(=O)OCCO; OCCOC(=O)c1cc
    c(cc1)C(O)=O    		 4-(2-hydroxyethyloxycarbonyl)benzoic acid;
    monohydroxyethyl terephthalate
    16712 C9D 4 C12 H21 N5 O7 S InChI=1S/C12H21N5O7S/c18-
    7-17-6-9(16-24-25(21,22)2
    3)1-2-10(17)12(20)15-14-1
    1(19)8-3-4-13-5-8/h7-10,1
    3,16H,1-6H2,(H,14,19)(H,1
    5,20)(H,21,22,23)/t8-,9-,
    10+/m1/s1;
    MPNPDELHXLJIKQ-BBBLOLIVSA-N    		 O[S](=O)(=O)ON[C@@H]1CC[C@H](N(C1)C=O)C(
    =O)NNC(=O)[C@@H]2CCNC2; O[S](=O)(=O)ON[C
    H]1CC[CH](N(C1)C=O)C(=O)NNC(=O)[CH]2CCNC
    2; O=S(ONC1CN(C=O)C(CC1)C(=O)NNC(C2CNCC2
    )=O)(O)=O; C1CC(N(CC1NOS(=O)(=O)O)C=O)C(
    =O)NNC(=O)C2CCNC2; C1C[C@H](N(C[C@@H]1NO
    S(=O)(=O)O)C=O)C(=O)NNC(=O)[C@@H]2CCNC2    		 (2S,5R)-1-formyl-N'-[(3R)-pyrrolidine-3-carbonyl]-5-[(sulfooxy)amino]piperidine-2-carbohydrazide;
    open form - WCK 5153
    16713 C9E
    CHEMBL4087054
    ZINC000071789022    		 2 C10 H10 N2 O2 InChI=1S/C10H10N2O2/c1-2-
    14-10(13)8-4-6-12-9-7(8)3
    -5-11-9/h3-6H,2H2,1H3,(H,
    11,12);
    CKCBQXQNAUHBDX-UHFFFAOYSA-N    		 CCOC(=O)c1ccnc2c1cc[nH]2; CCOC(=O)c1ccnc
    2[nH]ccc12    		 Ethyl 1H-pyrrolo[2,3-b]pyridine-4-carboxylate
    16714 C9F
    CHEMBL23
    DB00343
    ZINC000000621893    		 2 C22 H26 N2 O4 S InChI=1S/C22H26N2O4S/c1-1
    5(25)28-20-21(16-9-11-17(
    27-4)12-10-16)29-19-8-6-5
    -7-18(19)24(22(20)26)14-1
    3-23(2)3/h5-12,20-21H,13-
    14H2,1-4H3/t20-,21+/m1/s1;
    HSUGRBWQSSZJOP-RTWAWAEBSA-N    		 COc1ccc(cc1)[CH]2Sc3ccccc3N(CCN(C)C)C(=O
    )[CH]2OC(C)=O; COc1ccc(cc1)[C@@H]2Sc3ccc
    cc3N(CCN(C)C)C(=O)[C@@H]2OC(C)=O; CC(=O)
    O[C@@H]1[C@@H](Sc2ccccc2N(C1=O)CCN(C)C)c
    3ccc(cc3)OC; CC(=O)OC1C(Sc2ccccc2N(C1=O)
    CCN(C)C)c3ccc(cc3)OC    		 Diltiazem
    16715 C9G
    CHEMBL4169208    		 6 C17 H13 N5 O2 InChI=1S/C17H13N5O2/c1-21
    -9-8-11-2-7-14(18-16(11)1
    7(21)24)15-10-22(20-19-15
    )12-3-5-13(23)6-4-12/h2-1
    0,23H,1H3;
    KANBQBQJUNGFMT-UHFFFAOYSA-N    		 CN1C=Cc2ccc(nc2C1=O)c3cn(nn3)c4ccc(cc4)O
    ; c3cc(c2cn(c1ccc(cc1)O)nn2)nc4C(N(C)C=C
    c34)=O; CN1C=Cc2ccc(nc2C1=O)c3cn(nn3)c4c
    cc(O)cc4    		 2-[1-(4-hydroxyphenyl)-1H-1,2,3-triazol-4-yl]-7-methyl-1,7-naphthyridin-8(7H)-one
    16716 C9H
    ZINC000005464211    		 7 C7 H13 N3 S InChI=1S/C7H13N3S/c1-2-3-
    4-5-11-7-8-6-9-10-7/h6H,2
    -5H2,1H3,(H,8,9,10);
    YDSWCAZMHZEBFW-UHFFFAOYSA-N    		 CCCCCSc1[nH]ncn1; S(c1ncnn1)CCCCC 5-(pentylsulfanyl)-1H-1,2,4-triazole
    16717 C9I 2 C23 H23 N5 O3 InChI=1S/C23H23N5O3/c1-2-
    18(17-9-5-7-14-6-3-4-8-16
    (14)17)27-22(29)20-13-28(
    23(30)31-20)15-10-11-19(2
    1(24)25)26-12-15/h3-12,18
    ,20H,2,13H2,1H3,(H3,24,25
    )(H,27,29)/t18-,20+/m0/s1;
    QAGBDIKHIHPMIP-AZUAARDMSA-N    		 CCC(c1cccc2c1cccc2)NC(=O)C3CN(C(=O)O3)c4
    ccc(nc4)C(=N)N; [H]/N=C(/c1ccc(cn1)N2C[C
    @@H](OC2=O)C(=O)N[C@@H](CC)c3cccc4c3cccc
    4)\N; CC[C@H](NC(=O)[C@H]1CN(C(=O)O1)c2c
    cc(nc2)C(N)=N)c3cccc4ccccc34; CC[CH](NC(
    =O)[CH]1CN(C(=O)O1)c2ccc(nc2)C(N)=N)c3cc
    cc4ccccc34    		 (5~{R})-3-(6-carbamimidoylpyridin-3-yl)-~{N}-[(1~{S})-1-naphthalen-1-ylpropyl]-2-oxidanylidene-1,3-oxazolidine-5-carboxamide
    16718 C9J
    CHEMBL4160035    		 4 C17 H12 F N5 O2 InChI=1S/C17H12FN5O2/c1-2
    2-7-6-10-2-4-13(19-16(10)
    17(22)25)14-9-23(21-20-14
    )11-3-5-15(24)12(18)8-11/
    h2-9,24H,1H3;
    VGLQAFZICPSJRO-UHFFFAOYSA-N    		 CN1C=Cc2ccc(nc2C1=O)c3cn(nn3)c4ccc(c(c4)
    F)O; c2c1c(C(N(C)C=C1)=O)nc(c2)c3cn(nn3)
    c4ccc(c(c4)F)O; CN1C=Cc2ccc(nc2C1=O)c3cn
    (nn3)c4ccc(O)c(F)c4    		 2-[1-(3-fluoro-4-hydroxyphenyl)-1H-1,2,3-triazol-4-yl]-7-methyl-1,7-naphthyridin-8(7H)-one
    16719 C9K 0 C5 H14 N2 O InChI=1S/C5H14N2O/c1-5(6)
    4-7-2-3-8/h5,7-8H,2-4,6H2
    ,1H3/t5-/m0/s1;
    XALTWITXELVMHP-YFKPBYRVSA-N    		 C[CH](N)CNCCO; C[C@@H](CNCCO)N; CC(CNCCO
    )N; C[C@H](N)CNCCO    		 2-[[(2~{S})-2-azanylpropyl]amino]ethanol
    16720 C9L 2 C12 H21 N5 InChI=1S/C12H21N5/c1-3-9-
    10(14-2)15-12(13)16-11(9)
    17-7-5-4-6-8-17/h3-8H2,1-
    2H3,(H3,13,14,15,16);
    IHEKCGZMPNDSRL-UHFFFAOYSA-N    		 CCc1c(nc(nc1N2CCCCC2)N)NC; CCc1c(NC)nc(N
    )nc1N2CCCCC2    		 5-ethyl-N4-methyl-6-piperidin-1-yl-pyrimidine-2,4-diamine
    16721 C9M
    ZINC000033832528    		 1 C11 H14 O3 InChI=1S/C11H14O3/c1-13-7
    -3-4-9-5-6-10(12)11(8-9)1
    4-2/h3-6,8,12H,7H2,1-2H3/
    b4-3+;
    SBENKNZHVXGNTP-ONEGZZNKSA-N    		 COCC=Cc1ccc(c(c1)OC)O; COC/C=C/c1ccc(O)c
    (OC)c1; COCC=Cc1ccc(O)c(OC)c1; Oc1ccc(cc
    1OC)/C=C/COC; COC/C=C/c1ccc(c(c1)OC)O    		 2-methoxy-4-[(1E)-3-methoxyprop-1-en-1-yl]phenol
    16722 C9N
    ZINC000039077987    		 0 C6 H16 N2 O InChI=1S/C6H16N2O/c1-6(7)
    5-8(2)3-4-9/h6,9H,3-5,7H2
    ,1-2H3/t6-/m0/s1;
    RVKPNBCSECRBTR-LURJTMIESA-N    		 C[C@@H](CN(C)CCO)N; C[CH](N)CN(C)CCO; C[
    C@H](N)CN(C)CCO; CC(CN(C)CCO)N    		 2-[[(2~{S})-2-azanylpropyl]-methyl-amino]ethanol
    16723 C9O
    CHEMBL4542865    		 1 C21 H14 Br F2 N7 O3 S InChI=1S/C21H14BrF2N7O3S/
    c1-34-21-14-7-11(9-25-20(
    14)27-28-21)17-10-31(30-2
    6-17)19-15(23)5-6-16(18(1
    9)24)29-35(32,33)13-4-2-3
    -12(22)8-13/h2-10,29H,1H3
    ,(H,25,27,28);
    XBRQXNKVCFFZSD-UHFFFAOYSA-N    		 COc1n[nH]c2ncc(cc12)c3cn(nn3)c4c(F)ccc(N
    [S](=O)(=O)c5cccc(Br)c5)c4F; COc1c2cc(cn
    c2[nH]n1)c3cn(nn3)c4c(ccc(c4F)NS(=O)(=O)
    c5cccc(c5)Br)F    		 ~{N}-[2,4-bis(fluoranyl)-3-[4-(3-methoxy-1~{H}-pyrazolo[3,4-b]pyridin-5-yl)-1,2,3-triazol-1-yl]phenyl]-3-bromanyl-benzenesulfonamide
    16724 C9P
    CHEMBL1084081
    DB07541
    ZINC000169748499    		 2 C17 H14 B N O8 S3 InChI=1S/C17H14BNO8S3/c20
    -17(21)14-7-6-11(18(22)23
    )8-15(14)19-30(26,27)16-9
    -13(10-28-16)29(24,25)12-
    4-2-1-3-5-12/h1-10,19,22-
    23H,(H,20,21);
    JJPKFZAOXOEFHQ-UHFFFAOYSA-N    		 B(c1ccc(c(c1)NS(=O)(=O)c2cc(cs2)S(=O)(=O
    )c3ccccc3)C(=O)O)(O)O; OB(O)c1ccc(C(O)=O
    )c(N[S](=O)(=O)c2scc(c2)[S](=O)(=O)c3ccc
    cc3)c1; O=S(=O)(c1csc(c1)S(=O)(=O)Nc2cc(
    B(O)O)ccc2C(=O)O)c3ccccc3    		 4-(dihydroxyboranyl)-2-({[4-(phenylsulfonyl)thiophen-2-yl]sulfonyl}amino)benzoic acid;
    3-(4-BENZENESULFONYL-THIOPHENE-2-SULFONYLAMINO)-4-CARBOXY-PHENYLBORONIC ACID
    16725 C9Q
    CHEMBL4104130    		 2 C16 H14 Cl N3 O InChI=1S/C16H14ClN3O/c1-2
    -18-16(21)14-9-13-12(6-7-
    19-15(13)20-14)10-4-3-5-1
    1(17)8-10/h3-9H,2H2,1H3,(
    H,18,21)(H,19,20);
    AWWOSFPXOHAONT-UHFFFAOYSA-N    		 CCNC(=O)c1[nH]c2nccc(c3cccc(Cl)c3)c2c1;
    CCNC(=O)c1cc2c(ccnc2[nH]1)c3cccc(c3)Cl    		 4-(3-chlorophenyl)-~{N}-ethyl-1~{H}-pyrrolo[2,3-b]pyridine-2-carboxamide
    16726 C9R
    CHEMBL4468296    		 1 C25 H17 F2 N7 O3 S InChI=1S/C25H17F2N7O3S/c1
    -37-25-17-11-15(12-28-24(
    17)30-31-25)20-13-34(33-2
    9-20)23-18(26)9-10-19(22(
    23)27)32-38(35,36)21-8-4-
    6-14-5-2-3-7-16(14)21/h2-
    13,32H,1H3,(H,28,30,31);
    RCRNSDSDZVDENT-UHFFFAOYSA-N    		 COc1n[nH]c2ncc(cc12)c3cn(nn3)c4c(F)ccc(N
    [S](=O)(=O)c5cccc6ccccc56)c4F; COc1c2cc(
    cnc2[nH]n1)c3cn(nn3)c4c(ccc(c4F)NS(=O)(=
    O)c5cccc6c5cccc6)F    		 ~{N}-[2,4-bis(fluoranyl)-3-[4-(3-methoxy-1~{H}-pyrazolo[3,4-b]pyridin-5-yl)-1,2,3-triazol-1-yl]phenyl]naphthalene-1-sulfonamide
    16727 C9T
    ZINC000002048303    		 0 C9 H18 O2 InChI=1S/C9H18O2/c1-3-4-5
    -6-7-8(2)9(10)11/h8H,3-7H
    2,1-2H3,(H,10,11)/t8-/m1/
    s1;
    YSEQNZOXHCKLOG-MRVPVSSYSA-N    		 CCCCCC[C@@H](C)C(O)=O; CCCCCCC(C)C(=O)O;
    CCCCCC[C@@H](C)C(=O)O; CCCCCC[CH](C)C(O
    )=O    		 (2~{R})-2-methyloctanoic acid
    16728 C9U 1 C24 H26 N8 InChI=1S/C24H26N8/c1-2-32
    -17-21(23(30-32)18-4-3-10
    -26-16-18)22-9-11-27-24(2
    9-22)28-19-5-7-20(8-6-19)
    31-14-12-25-13-15-31/h3-1
    1,16-17,25H,2,12-15H2,1H3
    ,(H,27,28,29);
    FOCILHGCJYYBPA-UHFFFAOYSA-N    		 CCn1cc(c(n1)c2cccnc2)c3ccnc(n3)Nc4ccc(cc
    4)N5CCNCC5; CCn1cc(c2ccnc(Nc3ccc(cc3)N4C
    CNCC4)n2)c(n1)c5cccnc5    		 4-(1-ethyl-3-pyridin-3-yl-pyrazol-4-yl)-~{N}-(4-piperazin-1-ylphenyl)pyrimidin-2-amine
    16729 C9V 1 C82 H139 B F2 N2 O18 P2 InChI=1S/C82H139BF2N2O18P
    2/c1-9-12-15-18-21-24-27-
    30-33-36-39-42-45-48-51-5
    6-77(89)98-63-74(104-79(9
    1)58-53-50-47-44-41-38-35
    -32-29-26-23-20-17-14-11-
    3)65-100-107(95,96)102-67
    -75(105-80(92)59-54-55-76
    -81-68(4)60-70(6)86(81)83
    (84,85)87-71(7)61-69(5)82
    (76)87)66-101-106(93,94)9
    9-64-73(62-97-72(8)88)103
    -78(90)57-52-49-46-43-40-
    37-34-31-28-25-22-19-16-1
    3-10-2/h30-35,60-61,73-75
    H,9-29,36-59,62-67H2,1-8H
    3,(H,93,94)(H,95,96)/b33-
    30+,34-31+,35-32+/t73-,74
    +,75+/m0/s1;
    GDYLGRNGCDWDQL-UUEIIFSHSA-N    		 CCCCCCCC\C=C\CCCCCCCC(=O)OC[C@H](CO[P](O
    )(=O)OC[C@@H](CO[P](O)(=O)OC[C@H](COC(C)
    =O)OC(=O)CCCCCCC/C=C/CCCCCCCC)OC(=O)CCCC
    1=C2C(=CC(=[N+]2[B-](F)(F)n3c(C)cc(C)c13
    )C)C)OC(=O)CCCCCCC/C=C/CCCCCCCC; [B-]1(n
    2c(cc(c2C(=C3[N+]1=C(C=C3C)C)CCCC(=O)OC(
    COP(=O)(O)OCC(COC(=O)C)OC(=O)CCCCCCCC=CC
    CCCCCCC)COP(=O)(O)OCC(COC(=O)CCCCCCCC=CC
    CCCCCCC)OC(=O)CCCCCCCC=CCCCCCCCC)C)C)(F)
    F; [B-]1(n2c(cc(c2C(=C3[N+]1=C(C=C3C)C)C
    CCC(=O)O[C@H](COP(=O)(O)OC[C@H](COC(=O)C
    )OC(=O)CCCCCCC/C=C/CCCCCCCC)COP(=O)(O)OC
    [C@@H](COC(=O)CCCCCCC/C=C/CCCCCCCC)OC(=O
    )CCCCCCC/C=C/CCCCCCCC)C)C)(F)F; CCCCCCCC
    C=CCCCCCCCC(=O)OC[CH](CO[P](O)(=O)OC[CH]
    (CO[P](O)(=O)OC[CH](COC(C)=O)OC(=O)CCCCC
    CCC=CCCCCCCCC)OC(=O)CCCC1=C2C(=CC(=[N+]2
    [B-](F)(F)n3c(C)cc(C)c13)C)C)OC(=O)CCCCC
    CCC=CCCCCCCCC; C1(=CC(=[N+]3C1=C(CCCC(OC
    (COP(OCC(OC(=O)CCCCCCC[C@H]=[C@H]CCCCCCC
    C)COC(C)=O)(=O)O)COP(O)(OCC(COC(CCCCCCC[
    C@H]=[C@H]CCCCCCCC)=O)OC(CCCCCCC[C@H]=[C
    @H]CCCCCCCC)=O)=O)=O)c2c(C)cc(n2[B-]3(F)
    F)C)C)C    		 [(2R,5R,11R,14S,24E)-14-[(acetyloxy)methyl]-8-{[5-(3,5-dimethyl-1H-pyrrol-2-yl-kappaN)-5-(3,5-dimethyl-2H-pyrrol-2-ylidene-kappaN)pentanoyl]oxy}-5,11-dihydroxy-2-{[(9E)-octadec-9-enoyl]oxy}-5,11,16-trioxo-4,6,10,12,15-pentaoxa-5lambda~5~,11lambda~5~-diphosphatritriacont-24-en-1-yl (9E)-octadec-9-enoatato](difluoro)boron
    16730 C9W 2 C21 H23 F N4 O5 S InChI=1S/C21H23FN4O5S/c1-
    11-4-14-17(6-15(11)22)31-
    7-16(19(14)27)25-32(29,30
    )18-5-13(12(2)24-18)20(28
    )26-9-21(3,8-23)10-26/h4-
    6,16,19,24-25,27H,7,9-10H
    2,1-3H3/t16-,19+/m1/s1;
    DVBFWVCOVWFHLA-APWZRJJASA-N    		 Cc1[nH]c(cc1C(=O)N2CC(C)(C2)C#N)[S](=O)(
    =O)N[CH]3COc4cc(F)c(C)cc4[CH]3O; Cc1[nH]
    c(cc1C(=O)N2CC(C)(C2)C#N)[S](=O)(=O)N[C@
    @H]3COc4cc(F)c(C)cc4[C@@H]3O; N#CC1(C)CN
    (C1)C(=O)c1cc([NH]c1C)S(=O)(=O)NC1COc2cc
    (F)c(C)cc2C1O; Cc1cc2c(cc1F)OC[C@H]([C@H
    ]2O)NS(=O)(=O)c3cc(c([nH]3)C)C(=O)N4CC(C
    4)(C)C#N; Cc1cc2c(cc1F)OCC(C2O)NS(=O)(=O
    )c3cc(c([nH]3)C)C(=O)N4CC(C4)(C)C#N    		 4-(3-cyano-3-methylazetidine-1-carbonyl)-N-[(3R,4S)-7-fluoro-4-hydroxy-6-methyl-3,4-dihydro-2H-1-benzopyran-3-yl]-5-methyl-1H-pyrrole-2-sulfonamide
    16731 C9X
    ZINC000038139973    		 0 C34 H38 N3 O7 P InChI=1S/C34H38N3O7P/c1-2
    4-30(33(38)42-19-18-36(28
    -15-9-6-10-16-28)21-26-12
    -7-5-8-13-26)31(27-14-11-
    17-29(20-27)37(39)40)32(2
    5(2)35-24)45(41)43-22-34(
    3,4)23-44-45/h5-17,20,31,
    35H,18-19,21-23H2,1-4H3/t
    31-/m1/s1;
    NSVFSAJIGAJDMR-WJOKGBTCSA-N    		 CC1=C(C(C(=C(N1)C)P2(=O)OCC(CO2)(C)C)c3c
    ccc(c3)[N+](=O)[O-])C(=O)OCCN(Cc4ccccc4)
    c5ccccc5; CC1=C([C@H](C(=C(N1)C)P2(=O)OC
    C(CO2)(C)C)c3cccc(c3)[N+](=O)[O-])C(=O)O
    CCN(Cc4ccccc4)c5ccccc5; CC1=C([C@@H](c2c
    ccc(c2)[N+]([O-])=O)C(=C(C)N1)[P]3(=O)OC
    C(C)(C)CO3)C(=O)OCCN(Cc4ccccc4)c5ccccc5;
    CC1=C([CH](c2cccc(c2)[N+]([O-])=O)C(=C(
    C)N1)[P]3(=O)OCC(C)(C)CO3)C(=O)OCCN(Cc4c
    cccc4)c5ccccc5    		 2-[phenyl-(phenylmethyl)amino]ethyl (4~{R})-5-(5,5-dimethyl-2-oxidanylidene-1,3,2$l^{5}-dioxaphosphinan-2-yl)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate
    16732 C9Y
    CHEMBL4170679    		 2 C18 H12 F N5 O4 InChI=1S/C18H12FN5O4/c19-
    12-7-11(2-4-15(12)25)24-8
    -14(21-22-24)13-3-1-10-5-
    6-23(9-16(26)27)18(28)17(
    10)20-13/h1-8,25H,9H2,(H,
    26,27);
    JIHPTULEFOYNCY-UHFFFAOYSA-N    		 c1cc(c(cc1n2cc(nn2)c3ccc4c(n3)C(=O)N(C=C
    4)CC(=O)O)F)O; O=C4N(C=Cc3ccc(c2cn(c1cc(
    c(cc1)O)F)nn2)nc34)CC(O)=O; OC(=O)CN1C=C
    c2ccc(nc2C1=O)c3cn(nn3)c4ccc(O)c(F)c4    		 {2-[1-(3-fluoro-4-hydroxyphenyl)-1H-1,2,3-triazol-4-yl]-8-oxo-1,7-naphthyridin-7(8H)-yl}acetic acid
    16733 C9Z 2 C35 H34 F N5 O5 InChI=1S/C35H34FN5O5/c1-1
    9(2)34-31(32(39-46-34)21-
    4-8-23(36)9-5-21)22-12-13
    -37-30(14-22)38-35(44)26-
    15-25(20-6-10-24(45-3)11-
    7-20)27-16-40-18-29(42)33
    (43)28(40)17-41(26)27/h4-
    15,19,28-29,33,42-43H,16-
    18H2,1-3H3,(H,37,38,44)/t
    28-,29+,33-/m0/s1;
    VRODZCFGQSWGFE-FBXLTAPESA-N    		 COc1ccc(cc1)c2cc(n3C[C@H]4[C@H](O)[C@H](
    O)CN4Cc23)C(=O)Nc5cc(ccn5)c6c(onc6c7ccc(
    F)cc7)C(C)C; CC(C)c1c(c(no1)c2ccc(cc2)F)
    c3ccnc(c3)NC(=O)c4cc(c5n4C[C@H]6[C@@H]([
    C@@H](CN6C5)O)O)c7ccc(cc7)OC; COc1ccc(cc
    1)c2cc(n3C[CH]4[CH](O)[CH](O)CN4Cc23)C(=
    O)Nc5cc(ccn5)c6c(onc6c7ccc(F)cc7)C(C)C;
    CC(C)c1c(c(no1)c2ccc(cc2)F)c3ccnc(c3)NC(
    =O)c4cc(c5n4CC6C(C(CN6C5)O)O)c7ccc(cc7)O
    C    		 (9~{S},10~{S},11~{R})-~{N}-[4-[3-(4-fluorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]pyridin-2-yl]-4-(4-methoxyphenyl)-10,11-bis(oxidanyl)-1,7-diazatricyclo[7.3.0.0^{3,7}]dodeca-3,5-diene-6-carboxamide
    16734 CA
    DB14577    		 46207 Ca InChI=1S/Ca/q+2;
    BHPQYMZQTOCNFJ-UHFFFAOYSA-N    		 [Ca++]; [Ca+2] CALCIUM ION
    16735 CA0
    ZINC000096095103    		 15 C11 H15 N6 O8 P InChI=1S/C11H15N6O8P/c12-
    8-5-9(15-2-14-8)17(3-16-5
    )10-7(19)6(18)4(24-10)1-2
    3-26(21,22)25-11(13)20/h2
    -4,6-7,10,18-19H,1H2,(H2,
    13,20)(H,21,22)(H2,12,14,
    15)/t4-,6-,7-,10-/m1/s1;
    CHSNPOFVFYPELH-KQYNXXCUSA-N    		 c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)O
    C(=O)N)O)O)N; O=P(OC(=O)N)(O)OCC3OC(n2cn
    c1c(ncnc12)N)C(O)C3O; NC(=O)O[P](O)(=O)O
    C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N
    )ncnc23; c1nc(c2c(n1)n(cn2)[C@H]3[C@@H](
    [C@@H]([C@H](O3)CO[P@](=O)(O)OC(=O)N)O)O
    )N; NC(=O)O[P](O)(=O)OC[CH]1O[CH]([CH](O
    )[CH]1O)n2cnc3c(N)ncnc23    		 5'-O-[(S)-(carbamoyloxy)(hydroxy)phosphoryl]adenosine
    16736 CA1
    CHEMBL44115
    ZINC000000388078    		 1 C5 H10 O2 InChI=1S/C5H10O2/c1-3-5(6
    )7-4-2/h3-4H2,1-2H3;
    FKRCODPIKNYEAC-UHFFFAOYSA-N    		 CCC(=O)OCC; O=C(OCC)CC; CCOC(=O)CC ETHYL PROPIONATE
    16737 CA2
    DB04656
    ZINC000012504452    		 13 C16 H22 O6 InChI=1S/C16H22O6/c17-13-
    10-16(21,15(19)20)9-11(14
    (13)18)5-4-8-22-12-6-2-1-
    3-7-12/h1-3,6-7,11,13-14,
    17-18,21H,4-5,8-10H2,(H,1
    9,20)/t11-,13+,14+,16-/m0
    /s1;
    SCUFESRLGCQXRX-DCDXPUDHSA-N    		 c1ccc(cc1)OCCCC2CC(CC(C2O)O)(C(=O)O)O; O
    [C@@H]1C[C@@](O)(C[C@H](CCCOc2ccccc2)[C@
    H]1O)C(O)=O; O[CH]1C[C](O)(C[CH](CCCOc2c
    cccc2)[CH]1O)C(O)=O; O=C(O)C2(O)CC(O)C(O
    )C(CCCOc1ccccc1)C2; c1ccc(cc1)OCCC[C@H]2
    C[C@](C[C@H]([C@@H]2O)O)(C(=O)O)O    		 (1S,3R,4R,5S)-1,3,4-TRIHYDROXY-5-(3-PHENOXYPROPYL)CYCLOHEXANECARBOXYLIC ACID;
    1,3,4-TRIHYDROXY-5-(3-PHENOXYPROPYL)-CYCLOHEXANE-1-CARBOXYLIC ACID
    16738 CA3
    DB01777    		 1 C36 H54 N9 O17 P3 S InChI=1S/C36H54N9O17P3S/c
    1-36(2,31(49)34(50)40-13-
    11-27(47)39-14-16-66-15-6
    -5-9-26(46)38-12-10-22-17
    -41-24-8-4-3-7-23(22)24)1
    9-59-65(56,57)62-64(54,55
    )58-18-25-30(61-63(51,52)
    53)29(48)35(60-25)45-21-4
    4-28-32(37)42-20-43-33(28
    )45/h3-4,7-8,17,20-21,25,
    29-31,35,41,48-49H,5-6,9-
    16,18-19H2,1-2H3,(H,38,46
    )(H,39,47)(H,40,50)(H,54,
    55)(H,56,57)(H2,37,42,43)
    (H2,51,52,53)/t25-,29-,30
    -,31+,35-/m1/s1;
    RFOXOYXMKJPZDH-VTINEICCSA-N    		 CC(C)(CO[P@](=O)(O)O[P@](=O)(O)OC[C@@H]1
    [C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)O
    P(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCSCCCCC(=
    O)NCCc4c[nH]c5c4cccc5)O; CC(C)(CO[P](O)(
    =O)O[P](O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@
    @H]1O[P](O)(O)=O)n2cnc3c(N)ncnc23)[C@@H]
    (O)C(=O)NCCC(=O)NCCSCCCCC(=O)NCCc4c[nH]c
    5ccccc45; CC(C)(CO[P](O)(=O)O[P](O)(=O)O
    C[CH]1O[CH]([CH](O)[CH]1O[P](O)(O)=O)n2c
    nc3c(N)ncnc23)[CH](O)C(=O)NCCC(=O)NCCSCC
    CCC(=O)NCCc4c[nH]c5ccccc45; O=C(NCCc2c1c
    cccc1nc2)CCCCSCCNC(=O)CCNC(=O)C(O)C(C)(C
    )COP(=O)(O)OP(=O)(O)OCC5OC(n4cnc3c(ncnc3
    4)N)C(O)C5OP(=O)(O)O; CC(C)(COP(=O)(O)OP
    (=O)(O)OCC1C(C(C(O1)n2cnc3c2ncnc3N)O)OP(
    =O)(O)O)C(C(=O)NCCC(=O)NCCSCCCCC(=O)NCCc
    4c[nH]c5c4cccc5)O    		 COA-S-TRIMETHYLENE-ACETYL-TRYPTAMINE
    16739 CA4
    CHEMBL139835
    DB04839
    ZINC000003814423    		 1 C24 H29 Cl O4 InChI=1S/C24H29ClO4/c1-12
    (26)24(29-13(2)27)8-6-16-
    14-10-20(25)19-11-21(28)1
    5-9-18(15)23(19,4)17(14)5
    -7-22(16,24)3/h10-11,14-1
    8H,5-9H2,1-4H3/t14-,15+,1
    6-,17-,18-,22-,23-,24-/m0
    /s1;
    UWFYSQMTEOIJJG-FDTZYFLXSA-N    		 CC(=O)[C@]1(CC[C@@H]2[C@@]1(CC[C@H]3[C@H
    ]2C=C(C4=CC(=O)[C@@H]5C[C@@H]5[C@]34C)Cl
    )C)OC(=O)C; CC(=O)O[C]1(CC[CH]2[CH]3C=C(
    Cl)C4=CC(=O)[CH]5C[CH]5[C]4(C)[CH]3CC[C]
    12C)C(C)=O; CC(=O)O[C@@]1(CC[C@H]2[C@@H]
    3C=C(Cl)C4=CC(=O)[C@@H]5C[C@@H]5[C@]4(C)
    [C@H]3CC[C@]12C)C(C)=O; CC(=O)C1(CCC2C1(
    CCC3C2C=C(C4=CC(=O)C5CC5C34C)Cl)C)OC(=O)
    C; O=C4C=C3C(Cl)=CC1C(CCC2(C(OC(=O)C)(C(
    =O)C)CCC12)C)C3(C)C5CC45    		 CYPROTERONE ACETATE
    16740 CA5
    DB03341    		 1 C33 H47 Br N9 O17 P3 S InChI=1S/C33H47BrN9O17P3S
    /c1-33(2,28(47)31(48)38-8
    -6-23(44)37-9-10-64-14-24
    (45)36-7-5-18-12-39-21-4-
    3-19(34)11-20(18)21)15-57
    -63(54,55)60-62(52,53)56-
    13-22-27(59-61(49,50)51)2
    6(46)32(58-22)43-17-42-25
    -29(35)40-16-41-30(25)43/
    h3-4,11-12,16-17,22,26-28
    ,32,39,46-47H,5-10,13-15H
    2,1-2H3,(H,36,45)(H,37,44
    )(H,38,48)(H,52,53)(H,54,
    55)(H2,35,40,41)(H2,49,50
    ,51)/t22-,26-,27-,28+,32-
    /m1/s1;
    BBDVCGJBELWXIQ-GMHMEAMDSA-N    		 CC(C)(CO[P](O)(=O)O[P](O)(=O)OC[C@H]1O[C
    @H]([C@H](O)[C@@H]1O[P](O)(O)=O)n2cnc3c(
    N)ncnc23)[C@@H](O)C(=O)NCCC(=O)NCCSCC(=O
    )NCCc4c[nH]c5ccc(Br)cc45; CC(C)(COP(=O)(
    O)OP(=O)(O)OCC1C(C(C(O1)n2cnc3c2ncnc3N)O
    )OP(=O)(O)O)C(C(=O)NCCC(=O)NCCSCC(=O)NCC
    c4c[nH]c5c4cc(cc5)Br)O; CC(C)(CO[P](O)(=
    O)O[P](O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O[
    P](O)(O)=O)n2cnc3c(N)ncnc23)[CH](O)C(=O)
    NCCC(=O)NCCSCC(=O)NCCc4c[nH]c5ccc(Br)cc4
    5; Brc1ccc2c(c1)c(cn2)CCNC(=O)CSCCNC(=O)
    CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OC
    C5OC(n4cnc3c(ncnc34)N)C(O)C5OP(=O)(O)O;
    CC(C)(CO[P@](=O)(O)O[P@](=O)(O)OC[C@@H]1
    [C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)O
    P(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCSCC(=O)N
    CCc4c[nH]c5c4cc(cc5)Br)O    		 COA-S-ACETYL 5-BROMOTRYPTAMINE
    16741 CA6
    ZINC000263620977    		 4 C24 H42 N7 O18 P3 S InChI=1S/C24H42N7O18P3S/c
    1-24(2,19(34)22(35)27-8-6
    -15(32)26-7-4-5-9-53(3,43
    )44)11-46-52(41,42)49-51(
    39,40)45-10-14-18(48-50(3
    6,37)38)17(33)23(47-14)31
    -13-30-16-20(25)28-12-29-
    21(16)31/h12-14,17-19,23,
    33-34H,4-11H2,1-3H3,(H,26
    ,32)(H,27,35)(H,39,40)(H,
    41,42)(H2,25,28,29)(H2,36
    ,37,38)/t14-,17-,18-,19+,
    23-/m1/s1;
    RMJJETDNMMDBND-NDZSKPAWSA-N    		 CC(C)(CO[P@](=O)(O)O[P@@](=O)(O)OC[C@@H]
    1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)
    OP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCCCS(=O)
    (=O)C)O; CC(C)(CO[P](O)(=O)O[P](O)(=O)OC
    [C@H]1O[C@H]([C@H](O)[C@@H]1O[P](O)(O)=O
    )n2cnc3c(N)ncnc23)[C@@H](O)C(=O)NCCC(=O)
    NCCCC[S](C)(=O)=O; CC(C)(CO[P](O)(=O)O[P
    ](O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O[P](O)
    (O)=O)n2cnc3c(N)ncnc23)[CH](O)C(=O)NCCC(
    =O)NCCCC[S](C)(=O)=O; CC(C)(COP(=O)(O)OP
    (=O)(O)OCC1C(C(C(O1)n2cnc3c2ncnc3N)O)OP(
    =O)(O)O)C(C(=O)NCCC(=O)NCCCCS(=O)(=O)C)O
    ; O=S(=O)(C)CCCCNC(=O)CCNC(=O)C(O)C(C)(C
    )COP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc1
    2)N)C(O)C3OP(=O)(O)O    		 [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-oxidanyl-3-phosphonooxy-oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(3R)-2,2-dimethyl-4-[[3-(4-methylsulfonylbutylamino)-3-oxidanylidene-propyl]amino]-3-oxidanyl-4-oxidanylidene-butyl] hydrogen phosphate
    16742 CA7
    ZINC000098208730    		 4 C25 H46 O11 InChI=1S/C25H46O11/c26-13
    -16-18(28)19(29)21(31)25(
    34-16)36-23-17(14-27)35-2
    4(22(32)20(23)30)33-12-8-
    3-1-2-5-9-15-10-6-4-7-11-
    15/h15-32H,1-14H2/t16-,17
    -,18-,19+,20-,21-,22-,23-
    ,24-,25-/m1/s1;
    BEKAVONQUWHNMM-IYBATYGCSA-N    		 O(CCCCCCCC1CCCCC1)C3OC(C(OC2OC(CO)C(O)C(
    O)C2O)C(O)C3O)CO; OC[C@H]1O[C@H](O[C@H]2
    [C@H](O)[C@@H](O)[C@H](OCCCCCCCC3CCCCC3)
    O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O; OC
    [CH]1O[CH](O[CH]2[CH](O)[CH](O)[CH](OCCC
    CCCCC3CCCCC3)O[CH]2CO)[CH](O)[CH](O)[CH]
    1O; C1CCC(CC1)CCCCCCCO[C@H]2[C@@H]([C@H]
    ([C@@H]([C@H](O2)CO)O[C@@H]3[C@@H]([C@H]
    ([C@@H]([C@H](O3)CO)O)O)O)O)O; C1CCC(CC1
    )CCCCCCCOC2C(C(C(C(O2)CO)OC3C(C(C(C(O3)C
    O)O)O)O)O)O    		 7-cyclohexylheptyl 4-O-alpha-D-glucopyranosyl-beta-D-glucopyranoside
    16743 CA8
    ZINC000263621139    		 4 C29 H44 N7 O18 P3 S InChI=1S/C29H44N7O18P3S/c
    1-29(2,24(39)27(40)32-12-
    10-20(37)31-11-6-7-13-58(
    48,49)18-8-4-3-5-9-18)15-
    51-57(46,47)54-56(44,45)5
    0-14-19-23(53-55(41,42)43
    )22(38)28(52-19)36-17-35-
    21-25(30)33-16-34-26(21)3
    6/h3-5,8-9,16-17,19,22-24
    ,28,38-39H,6-7,10-15H2,1-
    2H3,(H,31,37)(H,32,40)(H,
    44,45)(H,46,47)(H2,30,33,
    34)(H2,41,42,43)/t19-,22-
    ,23-,24+,28-/m1/s1;
    VRGBEUJWLKBAGR-VXAHOBLNSA-N    		 O=S(=O)(c1ccccc1)CCCCNC(=O)CCNC(=O)C(O)C
    (C)(C)COP(=O)(O)OP(=O)(O)OCC4OC(n3cnc2c(
    ncnc23)N)C(O)C4OP(=O)(O)O; CC(C)(CO[P@](
    =O)(O)O[P@@](=O)(O)OC[C@@H]1[C@H]([C@H](
    [C@@H](O1)n2cnc3c2ncnc3N)O)OP(=O)(O)O)[C
    @H](C(=O)NCCC(=O)NCCCCS(=O)(=O)c4ccccc4)
    O; CC(C)(CO[P](O)(=O)O[P](O)(=O)OC[CH]1O
    [CH]([CH](O)[CH]1O[P](O)(O)=O)n2cnc3c(N)
    ncnc23)[CH](O)C(=O)NCCC(=O)NCCCC[S](=O)(
    =O)c4ccccc4; CC(C)(COP(=O)(O)OP(=O)(O)OC
    C1C(C(C(O1)n2cnc3c2ncnc3N)O)OP(=O)(O)O)C
    (C(=O)NCCC(=O)NCCCCS(=O)(=O)c4ccccc4)O;
    CC(C)(CO[P](O)(=O)O[P](O)(=O)OC[C@H]1O[C
    @H]([C@H](O)[C@@H]1O[P](O)(O)=O)n2cnc3c(
    N)ncnc23)[C@@H](O)C(=O)NCCC(=O)NCCCC[S](
    =O)(=O)c4ccccc4    		 [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-oxidanyl-3-phosphonooxy-oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(3R)-2,2-dimethyl-3-oxidanyl-4-oxidanylidene-4-[[3-oxidanylidene-3-[4-(phenylsulfonyl)butylamino]propyl]amino]butyl] hydrogen phosphate
    16744 CA9
    ZINC000095920587    		 2 C27 H42 O3 InChI=1S/C27H42O3/c1-18(8
    -6-14-26(3,4)30)22-12-13-
    23-21(9-7-15-27(22,23)5)1
    1-10-20-16-24(28)19(2)25(
    29)17-20/h9,16,18-19,22-2
    5,28-30H,6-8,12-15,17H2,1
    -5H3/t18-,19-,22-,23-,24-
    ,25-,27-/m1/s1;
    YCBJWNMIMDLOPD-ADFBMCJESA-N    		 CC1C(CC(=CC1O)C#CC2=CCCC3(C2CCC3C(C)CCCC
    (C)(C)O)C)O; C[C@H]1[C@@H](CC(=C[C@H]1O)
    C#CC2=CCC[C@]3([C@@H]2CC[C@@H]3[C@H](C)C
    CCC(C)(C)O)C)O; C[C@H](CCCC(C)(C)O)[C@H]
    1CC[C@@H]2C(=CCC[C@]12C)C#CC3=C[C@@H](O)
    [C@@H](C)[C@H](O)C3; OC3C=C(C#CC1=CCCC2(
    C)C(C(C)CCCC(O)(C)C)CCC12)CC(O)C3C; C[CH
    ](CCCC(C)(C)O)[CH]1CC[CH]2C(=CCC[C]12C)C
    #CC3=C[CH](O)[CH](C)[CH](O)C3    		 (1R,2S,3R)-5-[2-[(1R,3aS,7aR)-1-[(2R)-6-hydroxy-6-methyl-heptan-2-yl]-7a-methyl-1,2,3,3a,6,7-hexahydroinden-4-yl]ethynyl]-2-methyl-cyclohex-4-ene-1,3-diol
    16745 CAA
    DB03059
    ZINC000096014521    		 117 C25 H40 N7 O18 P3 S InChI=1S/C25H40N7O18P3S/c
    1-13(33)8-16(35)54-7-6-27
    -15(34)4-5-28-23(38)20(37
    )25(2,3)10-47-53(44,45)50
    -52(42,43)46-9-14-19(49-5
    1(39,40)41)18(36)24(48-14
    )32-12-31-17-21(26)29-11-
    30-22(17)32/h11-12,14,18-
    20,24,36-37H,4-10H2,1-3H3
    ,(H,27,34)(H,28,38)(H,42,
    43)(H,44,45)(H2,26,29,30)
    (H2,39,40,41)/t14-,18-,19
    -,20+,24-/m1/s1;
    OJFDKHTZOUZBOS-CITAKDKDSA-N    		 CC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C
    )(C)CO[P@@](O)(=O)O[P@@](O)(=O)OC[C@H]1O
    [C@H]([C@H](O)[C@@H]1O[P](O)(O)=O)n2cnc3
    c(N)ncnc23; CC(=O)CC(=O)SCCNC(=O)CCNC(=O
    )[CH](O)C(C)(C)CO[P](O)(=O)O[P](O)(=O)OC
    [CH]1O[CH]([CH](O)[CH]1O[P](O)(O)=O)n2cn
    c3c(N)ncnc23; CC(=O)CC(=O)SCCNC(=O)CCNC(
    =O)[C@@H](C(C)(C)CO[P@](=O)(O)O[P@](=O)(
    O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c
    2ncnc3N)O)OP(=O)(O)O)O; CC(=O)CC(=O)SCCN
    C(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)OP(=O)(O
    )OCC1C(C(C(O1)n2cnc3c2ncnc3N)O)OP(=O)(O)
    O)O; O=C(C)CC(=O)SCCNC(=O)CCNC(=O)C(O)C(
    C)(C)COP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(n
    cnc12)N)C(O)C3OP(=O)(O)O    		 ACETOACETYL-COENZYME A
    16746 CAB
    ZINC000002046953    		 2 C5 H9 N O5 InChI=1S/C5H9NO5/c6-3(4(8
    )9)1-5(10,11)2-7/h2-3,10-
    11H,1,6H2,(H,8,9)/t3-/m0/
    s1;
    NKTBKFGHLWDKLW-VKHMYHEASA-N    		 O=CC(O)(O)CC(C(=O)O)N; N[CH](CC(O)(O)C=O
    )C(O)=O; N[C@@H](CC(O)(O)C=O)C(O)=O; C(C
    (C(=O)O)N)C(C=O)(O)O; C([C@@H](C(=O)O)N)
    C(C=O)(O)O    		 4,4-dihydroxy-5-oxo-L-norvaline
    16747 CAC 54 C2 H6 As O2 InChI=1S/C2H7AsO2/c1-3(2,
    4)5/h1-2H3,(H,4,5)/p-1;
    OGGXGZAMXPVRFZ-UHFFFAOYSA-M    		 C[As](=O)(C)[O-]; C[As](C)([O-])=O; [O-]
    [As](=O)(C)C    		 CACODYLATE ION;
    dimethylarsinate
    16748 CAD
    CHEMBL1231644
    DB02994    		 4 C2 H7 As O2 InChI=1S/C2H7AsO2/c1-3(2,
    4)5/h1-2H3,(H,4,5);
    OGGXGZAMXPVRFZ-UHFFFAOYSA-N    		 O=[As](O)(C)C; C[As](=O)(C)O; C[As](C)(O
    )=O    		 CACODYLIC ACID;
    HYDROXYDIMETHYLARSINE OXIDE
    16749 CAE
    DB04501    		 1 C10 H18 InChI=1S/C10H18/c1-9(2)8-
    4-6-10(9,3)7-5-8/h8H,4-7H
    2,1-3H3/t8-,10+;
    BEWYHVAWEKZDPP-WAAGHKOSSA-N    		 CC1(C2CCC1(CC2)C)C; CC2(C)C1CCC2(CC1)C;
    CC12CCC(CC1)C2(C)C    		 CAMPHANE
    16750 CAF
    DB03676    		 0 C5 H12 As N O3 S InChI=1S/C5H12AsNO3S/c1-6
    (2,10)11-3-4(7)5(8)9/h4H,
    3,7H2,1-2H3,(H,8,9)/t4-/m
    0/s1;
    HBKZDQYWGRUTJX-BYPYZUCNSA-N    		 C[As](=O)(C)SC[C@@H](C(=O)O)N; C[As](=O)
    (C)SCC(C(=O)O)N; C[As](C)(=O)SC[CH](N)C(
    O)=O; O=C(O)C(N)CS[As](=O)(C)C; C[As](C)
    (=O)SC[C@H](N)C(O)=O    		 S-DIMETHYLARSINOYL-CYSTEINE;
    CYSTEIN-S-YL CACODYLATE
    16751 CAG
    ZINC000024574803    		 5 C18 H23 N6 O16 P3 InChI=1S/C18H23N6O16P3/c1
    -8(9-4-2-3-5-10(9)24(28)2
    9)38-42(32,33)40-43(34,35
    )39-41(30,31)36-6-11-13(2
    5)14(26)17(37-11)23-7-20-
    12-15(23)21-18(19)22-16(1
    2)27/h2-5,7-8,11,13-14,17
    ,25-26H,6H2,1H3,(H,30,31)
    (H,32,33)(H,34,35)(H3,19,
    21,22,27)/t8-,11-,13-,14-
    ,17-/m1/s1;
    NYWDUFBXCCSYMK-JPDTYCKISA-N    		 [O-][N+](=O)c1ccccc1C(OP(=O)(O)OP(=O)(O)
    OP(=O)(O)OCC4OC(n3cnc2c3N=C(N)NC2=O)C(O)
    C4O)C; C[C@H](c1ccccc1[N+](=O)[O-])O[P@]
    (=O)(O)O[P@@](=O)(O)O[P@@](=O)(O)OC[C@@H
    ]2[C@H]([C@H]([C@@H](O2)n3cnc4c3N=C(NC4=
    O)N)O)O; C[C@@H](O[P@@](O)(=O)O[P@](O)(=
    O)O[P@](O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@
    @H]1O)n2cnc3C(=O)NC(=Nc23)N)c4ccccc4[N+]
    ([O-])=O; CC(c1ccccc1[N+](=O)[O-])OP(=O)
    (O)OP(=O)(O)OP(=O)(O)OCC2C(C(C(O2)n3cnc4
    c3N=C(NC4=O)N)O)O; C[CH](O[P](O)(=O)O[P]
    (O)(=O)O[P](O)(=O)OC[CH]1O[CH]([CH](O)[C
    H]1O)n2cnc3C(=O)NC(=Nc23)N)c4ccccc4[N+](
    [O-])=O    		 GUANOSINE 5'-TRIPHOSPHATE P3-[1-(2-NITROPHENYL)ETHYL ESTER]
    16752 CAH
    DB02817    		 9 C10 H16 O2 InChI=1S/C10H16O2/c1-9(2)
    6-4-8(12)10(9,3)5-7(6)11/
    h6-7,11H,4-5H2,1-3H3/t6-,
    7+,10-/m0/s1;
    DJQYBVLXBVJHMU-PJKMHFRUSA-N    		 CC1(C)[C@H]2CC(=O)[C@]1(C)C[C@H]2O; CC1(
    [C@H]2CC(=O)[C@@]1(C[C@H]2O)C)C; CC1(C)[
    CH]2CC(=O)[C]1(C)C[CH]2O; CC1(C2CC(=O)C1
    (CC2O)C)C; O=C1CC2C(C)(C1(CC2O)C)C    		 5-EXO-HYDROXYCAMPHOR
    16753 CAI
    CHEMBL1231649
    DB11383    		 0 C42 H67 N O16 InChI=1S/C42H67NO16/c1-21
    (2)16-32(47)57-40-25(6)53
    -34(20-42(40,8)50)58-37-2
    4(5)54-41(36(49)35(37)43(
    9)10)59-38-27(14-15-44)17
    -22(3)28(46)12-13-29-30(5
    6-29)18-23(4)52-33(48)19-
    31(39(38)51-11)55-26(7)45
    /h12-13,15,21-25,27,29-31
    ,34-41,49-50H,14,16-20H2,
    1-11H3/b13-12+/t22-,23-,2
    4-,25+,27+,29+,30+,31-,34
    +,35-,36-,37-,38+,39+,40+
    ,41+,42-/m1/s1;
    FQVHOULQCKDUCY-OGHXVOSASA-N    		 CO[C@H]1[C@@H](CC(=O)O[C@H](C)C[C@@H]2O[
    C@H]2/C=C/C(=O)[C@H](C)C[C@H](CC=O)[C@@H
    ]1O[C@@H]3O[C@H](C)[C@@H](O[C@H]4C[C@@](
    C)(O)[C@@H](OC(=O)CC(C)C)[C@H](C)O4)[C@@
    H]([C@H]3O)N(C)C)OC(C)=O; CC1CC(C(C(C(CC
    (=O)OC(CC2C(O2)C=CC1=O)C)OC(=O)C)OC)OC3C
    (C(C(C(O3)C)OC4CC(C(C(O4)C)OC(=O)CC(C)C)
    (C)O)N(C)C)O)CC=O; O=C(OC1C(O)(C)CC(OC1C
    )OC4C(OC(OC2C(OC)C(OC(=O)C)CC(=O)OC(C)CC
    3OC3C=CC(=O)C(C)CC2CC=O)C(O)C4N(C)C)C)CC
    (C)C; CO[CH]1[CH](CC(=O)O[CH](C)C[CH]2O[
    CH]2C=CC(=O)[CH](C)C[CH](CC=O)[CH]1O[CH]
    3O[CH](C)[CH](O[CH]4C[C](C)(O)[CH](OC(=O
    )CC(C)C)[CH](C)O4)[CH]([CH]3O)N(C)C)OC(C
    )=O; C[C@@H]1C[C@@H]([C@@H]([C@H]([C@@H]
    (CC(=O)O[C@@H](C[C@H]2[C@@H](O2)\C=C\C1=
    O)C)OC(=O)C)OC)O[C@H]3[C@@H]([C@H]([C@@H
    ]([C@H](O3)C)O[C@H]4C[C@@]([C@H]([C@@H](
    O4)C)OC(=O)CC(C)C)(C)O)N(C)C)O)CC=O    		 CARBOMYCIN A
    16754 CAJ
    ZINC000098208731    		 4 C26 H44 N7 O18 P3 InChI=1S/C26H44N7O18P3/c1
    -4-46-17(35)7-5-6-9-28-16
    (34)8-10-29-24(38)21(37)2
    6(2,3)12-48-54(44,45)51-5
    3(42,43)47-11-15-20(50-52
    (39,40)41)19(36)25(49-15)
    33-14-32-18-22(27)30-13-3
    1-23(18)33/h13-15,19-21,2
    5,36-37H,4-12H2,1-3H3,(H,
    28,34)(H,29,38)(H,42,43)(
    H,44,45)(H2,27,30,31)(H2,
    39,40,41)/t15-,19-,20-,21
    +,25-/m1/s1;
    OMRRJLLNJAFEOX-ZMHDXICWSA-N    		 CCOC(=O)CCCCNC(=O)CCNC(=O)[C@@H](C(C)(C)
    CO[P@](=O)(O)O[P@@](=O)(O)OC[C@@H]1[C@H]
    ([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)OP(=O)
    (O)O)O; CCOC(=O)CCCCNC(=O)CCNC(=O)[C@H](
    O)C(C)(C)CO[P](O)(=O)O[P](O)(=O)OC[C@H]1
    O[C@H]([C@H](O)[C@@H]1O[P](O)(O)=O)n2cnc
    3c(N)ncnc23; CCOC(=O)CCCCNC(=O)CCNC(=O)C
    (C(C)(C)COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)
    n2cnc3c2ncnc3N)O)OP(=O)(O)O)O; CCOC(=O)C
    CCCNC(=O)CCNC(=O)[CH](O)C(C)(C)CO[P](O)(
    =O)O[P](O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O
    [P](O)(O)=O)n2cnc3c(N)ncnc23; O=C(OCC)CC
    CCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(
    =O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3OP(=
    O)(O)O    		 ethyl 5-[3-[[(2R)-4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-oxidanyl-3-phosphonooxy-oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxy-3,3-dimethyl-2-oxidanyl-butanoyl]amino]propanoylamino]pentanoate
    16755 CAK
    ZINC000038955195    		 1 C7 H15 O8 P InChI=1S/C7H15O8P/c8-4-1-
    3(2-15-16(12,13)14)5(9)7(
    11)6(4)10/h3-11H,1-2H2,(H
    2,12,13,14)/t3-,4-,5-,6+,
    7+/m1/s1;
    FPLZFJHCPYNBEO-OVHBTUCOSA-N    		 C1[C@@H]([C@H]([C@@H]([C@H]([C@@H]1O)O)O
    )O)COP(=O)(O)O; O[CH]1C[CH](CO[P](O)(O)=
    O)[CH](O)[CH](O)[CH]1O; O=P(O)(O)OCC1CC(
    O)C(O)C(O)C1O; C1C(C(C(C(C1O)O)O)O)COP(=
    O)(O)O; O[C@@H]1C[C@H](CO[P](O)(O)=O)[C@
    @H](O)[C@H](O)[C@H]1O    		 [(1R,2R,3S,4S,5R)-2,3,4,5-TETRAHYDROXYCYCLOHEXYL]METHYL DIHYDROGEN PHOSPHATE;
    [(1R,2R,3S,4S,5R)-2,3,4,5-TETRAHYDROXYCYCLOHEXYL]METHYL PHOSPHORIC ACID
    16756 CAL
    DB07542
    ZINC000033626079    		 0 C16 H31 N O3 InChI=1S/C16H31NO3/c1-11(
    2)8-13(16(19)20)10-15(18)
    14(17)9-12-6-4-3-5-7-12/h
    11-15,18H,3-10,17H2,1-2H3
    ,(H,19,20)/t13-,14+,15+/m
    1/s1;
    INCRGCAIRMMQQJ-ILXRZTDVSA-N    		 CC(C)C[CH](C[CH](O)[CH](N)CC1CCCCC1)C(O)
    =O; CC(C)CC(CC(C(CC1CCCCC1)N)O)C(=O)O; C
    C(C)C[C@H](C[C@H](O)[C@@H](N)CC1CCCCC1)C
    (O)=O; O=C(O)C(CC(C)C)CC(O)C(N)CC1CCCCC1
    ; CC(C)C[C@H](C[C@@H]([C@H](CC1CCCCC1)N)
    O)C(=O)O    		 5-AMINO-6-CYCLOHEXYL-4-HYDROXY-2-ISOBUTYL-HEXANOIC ACID
    16757 CAM
    CHEMBL504760
    DB01744
    ZINC000000967520    		 99 C10 H16 O InChI=1S/C10H16O/c1-9(2)7
    -4-5-10(9,3)8(11)6-7/h7H,
    4-6H2,1-3H3/t7-,10+/m1/s1;
    DSSYKIVIOFKYAU-XCBNKYQSSA-N    		 CC1(C)[CH]2CC[C]1(C)C(=O)C2; CC1(C)[C@@H
    ]2CC[C@@]1(C)C(=O)C2; O=C1CC2CCC1(C)C2(C
    )C; CC1(C2CCC1(C(=O)C2)C)C; CC1([C@@H]2C
    C[C@]1(C(=O)C2)C)C    		 CAMPHOR
    16758 CAN
    CHEMBL1231652
    DB02821
    ZINC000001531042    		 5 C4 H10 N2 O3 InChI=1S/C4H10N2O3/c5-3(4
    (7)8)1-2-9-6/h3H,1-2,5-6H
    2,(H,7,8)/t3-/m0/s1;
    FQPGMQABJNQLLF-VKHMYHEASA-N    		 C(CON)C(C(=O)O)N; C(CON)[C@@H](C(=O)O)N;
    NOCC[C@H](N)C(O)=O; O=C(O)C(N)CCON; NOC
    C[CH](N)C(O)=O    		 CANALINE
    16759 CAO
    DB01846
    ZINC000098208732    		 20 C21 H36 N7 O17 P3 S InChI=1S/C21H36N7O17P3S/c
    1-21(2,16(31)19(32)24-4-3
    -12(29)23-5-6-49-40)8-42-
    48(38,39)45-47(36,37)41-7
    -11-15(44-46(33,34)35)14(
    30)20(43-11)28-10-27-13-1
    7(22)25-9-26-18(13)28/h9-
    11,14-16,20,30-31,40H,3-8
    H2,1-2H3,(H,23,29)(H,24,3
    2)(H,36,37)(H,38,39)(H2,2
    2,25,26)(H2,33,34,35)/t11
    -,14-,15-,16+,20-/m1/s1;
    HWMGJMKHOJKGLQ-IBOSZNHHSA-N    		 O=C(NCCSO)CCNC(=O)C(O)C(C)(C)COP(=O)(O)O
    P(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3OP
    (=O)(O)O; CC(C)(CO[P@@](O)(=O)O[P@@](O)(
    =O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O[P](O)
    (O)=O)n2cnc3c(N)ncnc23)[C@@H](O)C(=O)NCC
    C(=O)NCCSO; CC(C)(COP(=O)(O)OP(=O)(O)OCC
    1C(C(C(O1)n2cnc3c2ncnc3N)O)OP(=O)(O)O)C(
    C(=O)NCCC(=O)NCCSO)O; CC(C)(CO[P@](=O)(O
    )O[P@](=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H]
    (O1)n2cnc3c2ncnc3N)O)OP(=O)(O)O)[C@H](C(
    =O)NCCC(=O)NCCSO)O; CC(C)(CO[P](O)(=O)O[
    P](O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O[P](O
    )(O)=O)n2cnc3c(N)ncnc23)[CH](O)C(=O)NCCC
    (=O)NCCSO    		 OXIDIZED COENZYME A
    16760 CAP 784 C6 H14 O13 P2 InChI=1S/C6H14O13P2/c7-3(
    1-18-20(12,13)14)4(8)6(11
    ,5(9)10)2-19-21(15,16)17/
    h3-4,7-8,11H,1-2H2,(H,9,1
    0)(H2,12,13,14)(H2,15,16,
    17)/t3-,4-,6-/m1/s1;
    ITHCSGCUQDMYAI-ZMIZWQJLSA-N    		 C(C(C(C(COP(=O)(O)O)(C(=O)O)O)O)O)OP(=O)
    (O)O; O[CH](CO[P](O)(O)=O)[CH](O)[C](O)(
    CO[P](O)(O)=O)C(O)=O; O=P(O)(O)OCC(O)C(O
    )C(O)(C(=O)O)COP(=O)(O)O; C([C@H]([C@H](
    [C@](COP(=O)(O)O)(C(=O)O)O)O)O)OP(=O)(O)
    O; O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@](O)
    (CO[P](O)(O)=O)C(O)=O    		 2-CARBOXYARABINITOL-1,5-DIPHOSPHATE
    16761 CAQ
    CHEMBL280998
    DB02232
    ZINC000013512214    		 67 C6 H6 O2 InChI=1S/C6H6O2/c7-5-3-1-
    2-4-6(5)8/h1-4,7-8H;
    YCIMNLLNPGFGHC-UHFFFAOYSA-N    		 c1ccc(c(c1)O)O; Oc1ccccc1O CATECHOL;
    1,2-DIHYDROXYBENZENE
    16762 CAR
    CHEMBL596186
    DB02456
    ZINC000001785780    		 7 C9 H14 N3 O8 P InChI=1S/C9H14N3O8P/c10-5
    -1-2-12(9(15)11-5)8-7(14)
    6(13)4(20-8)3-19-21(16,17
    )18/h1-2,4,6-8,13-14H,3H2
    ,(H2,10,11,15)(H2,16,17,1
    8)/t4-,6-,7+,8-/m1/s1;
    IERHLVCPSMICTF-CCXZUQQUSA-N    		 NC1=NC(=O)N(C=C1)[CH]2O[CH](CO[P](O)(O)=
    O)[CH](O)[CH]2O; C1=CN(C(=O)N=C1N)C2C(C(
    C(O2)COP(=O)(O)O)O)O; NC1=NC(=O)N(C=C1)[
    C@@H]2O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@@
    H]2O; O=C1N=C(N)C=CN1C2OC(C(O)C2O)COP(=O
    )(O)O; C1=CN(C(=O)N=C1N)[C@H]2[C@H]([C@@
    H]([C@H](O2)COP(=O)(O)O)O)O    		 CYTOSINE ARABINOSE-5'-PHOSPHATE
    16763 CAS
    DB03963    		 0 C5 H12 As N O2 S InChI=1S/C5H12AsNO2S/c1-6
    (2)10-3-4(7)5(8)9/h4H,3,7
    H2,1-2H3,(H,8,9)/t4-/m0/s
    1;
    UKLXSOVDMSQHMM-BYPYZUCNSA-N    		 C[As](C)SC[CH](N)C(O)=O; C[As](C)SC[C@@H
    ](C(=O)O)N; O=C(O)C(N)CS[As](C)C; C[As](
    C)SC[C@H](N)C(O)=O; C[As](C)SCC(C(=O)O)N    		 S-(DIMETHYLARSENIC)CYSTEINE
    16764 CAT
    CHEMBL1180004
    DB02779
    ZINC000001673414    		 5 C15 H34 N InChI=1S/C15H34N/c1-5-6-7
    -8-9-10-11-12-13-14-15-16
    (2,3)4/h5-15H2,1-4H3/q+1;
    VICYBMUVWHJEFT-UHFFFAOYSA-N    		 CCCCCCCCCCCC[N+](C)(C)C; C(CCCC[N+](C)(C
    )C)CCCCCCC    		 DODECANE-TRIMETHYLAMINE
    16765 CAU
    DB07543
    ZINC000001567835    		 15 C18 H22 N2 O2 InChI=1S/C18H22N2O2/c1-12
    (2)19-10-13(21)11-22-17-9
    -5-8-16-18(17)14-6-3-4-7-
    15(14)20-16/h3-9,12-13,19
    -21H,10-11H2,1-2H3/t13-/m
    0/s1;
    BQXQGZPYHWWCEB-ZDUSSCGKSA-N    		 CC(C)NCC(COc1cccc2c1c3ccccc3[nH]2)O; CC(
    C)NC[C@@H](COc1cccc2c1c3ccccc3[nH]2)O; C
    C(C)NC[CH](O)COc1cccc2[nH]c3ccccc3c12; C
    C(C)NC[C@H](O)COc1cccc2[nH]c3ccccc3c12;
    OC(CNC(C)C)COc3cccc2c3c1c(cccc1)n2    		 (2S)-1-(9H-Carbazol-4-yloxy)-3-(isopropylamino)propan-2-ol;
    (S)-Carazolol
    16766 CAV
    ZINC000033821245    		 0 C15 H29 N O4 InChI=1S/C15H29NO4/c1-9(2
    )12(15(19)20)14(18)13(17)
    11(16)8-10-6-4-3-5-7-10/h
    9-14,17-18H,3-8,16H2,1-2H
    3,(H,19,20)/t11-,12+,13+,
    14+/m0/s1;
    VCIPTNRIUQKMFQ-REWJHTLYSA-N    		 CC(C)[CH]([CH](O)[CH](O)[CH](N)CC1CCCCC1
    )C(O)=O; O=C(O)C(C(C)C)C(O)C(O)C(N)CC1CC
    CCC1; CC(C)C(C(C(C(CC1CCCCC1)N)O)O)C(=O)
    O; CC(C)[C@H]([C@H]([C@@H]([C@H](CC1CCCC
    C1)N)O)O)C(=O)O; CC(C)[C@H]([C@@H](O)[C@
    H](O)[C@@H](N)CC1CCCCC1)C(O)=O    		 5-AMINO-6-CYCLOHEXYL-3,4-DIHYDROXY-2-ISOPROPYL-HEXANOIC ACID
    16767 CAW
    CHEMBL490000
    ZINC000045506150    		 1 C18 H20 N2 O7 InChI=1S/C18H20N2O7/c21-8
    -12-13(22)14(23)15(24)17(
    27-12)20-18(26)19-16(25)1
    1-7-3-5-9-4-1-2-6-10(9)11
    /h1-7,12-15,17,21-24H,8H2
    ,(H2,19,20,25,26)/t12-,13
    -,14+,15-,17-/m1/s1;
    VEHFJUDJKOIMSO-OWVAZHOYSA-N    		 OC[CH]1O[CH](NC(=O)NC(=O)c2cccc3ccccc23)
    [CH](O)[CH](O)[CH]1O; c1ccc2c(c1)cccc2C(
    =O)NC(=O)NC3C(C(C(C(O3)CO)O)O)O; OC[C@H]
    1O[C@@H](NC(=O)NC(=O)c2cccc3ccccc23)[C@H
    ](O)[C@@H](O)[C@@H]1O; O=C(NC1OC(C(O)C(O
    )C1O)CO)NC(=O)c3c2ccccc2ccc3; c1ccc2c(c1
    )cccc2C(=O)NC(=O)N[C@H]3[C@@H]([C@H]([C@
    @H]([C@H](O3)CO)O)O)O    		 N-[[(2R,3R,4S,5S,6R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]carbamoyl]naphthalene-1-carboxamide
    16768 CAX
    DB02906
    ZINC000012502823    		 12 C10 H18 O3 InChI=1S/C10H18O3/c1-6-8(
    11)4-7(5-9(12)13)10(6,2)3
    /h6-7,9,12-13H,4-5H2,1-3H
    3/t6-,7+/m1/s1;
    KAXFPJKKGITBPU-RQJHMYQMSA-N    		 C[C@@H]1C(=O)C[C@@H](CC(O)O)C1(C)C; CC1C
    (=O)CC(C1(C)C)CC(O)O; O=C1C(C)C(C)(C)C(C
    C(O)O)C1; C[C@@H]1C(=O)C[C@H](C1(C)C)CC(
    O)O; C[CH]1C(=O)C[CH](CC(O)O)C1(C)C    		 (2S,4S)-4-(2,2-DIHYDROXYETHYL)-2,3,3-TRIMETHYLCYCLOPENTANONE;
    (2S,4S)-ALPHA-CAMPHOLINIC ACID
    16769 CAY 0 C5 H9 N O4 S InChI=1/C5H9NO4S/c6-3(5(9
    )10)1-11-2-4(7)8/h3H,1-2,
    6H2,(H,7,8)(H,9,10)/t3-/m
    0/s1/f/h7,9H;
    GBFLZEXEOZUWRN-IQTGVIGADU    		 N[CH](CSCC(O)=O)C(O)=O; C(C(C(=O)O)N)SCC
    (=O)O; O=C(O)C(N)CSCC(=O)O; C([C@@H](C(=
    O)O)N)SCC(=O)O; N[C@@H](CSCC(O)=O)C(O)=O    		 CARBOXYMETHYLENECYSTEINE
    16770 CAZ
    DB03530
    ZINC000015598888    		 30 C17 H19 N5 O7 S2 InChI=1S/C17H19N5O7S2/c1-
    7-5-30-13(21-10(7)14(25)2
    6)8(4-23)19-12(24)11(9-6-
    31-16(18)20-9)22-29-17(2,
    3)15(27)28/h4,6,8,13H,1,5
    H2,2-3H3,(H2,18,20)(H,19,
    24)(H,25,26)(H,27,28)/b22
    -11-/t8-,13-/m1/s1;
    VEHPZKIFULQYFS-BZXVCXBKSA-N    		 CC(C)(C(=O)O)ON=C(c1csc(n1)N)C(=O)NC(C=O
    )C2N=C(C(=C)CS2)C(=O)O; CC(C)(C(=O)O)O/N
    =C(/c1csc(n1)N)\C(=O)N[C@H](C=O)[C@@H]2N
    =C(C(=C)CS2)C(=O)O; CC(C)(O\N=C(/C(=O)N[
    C@H](C=O)[C@H]1SCC(=C)C(=N1)C(O)=O)c2csc
    (N)n2)C(O)=O; CC(C)(ON=C(C(=O)N[CH](C=O)
    [CH]1SCC(=C)C(=N1)C(O)=O)c2csc(N)n2)C(O)
    =O; O=C(O)C(O\N=C(/C(=O)NC(C=O)C1N=C(\C(
    =C)CS1)C(=O)O)c2nc(sc2)N)(C)C    		 ACYLATED CEFTAZIDIME
    16771 CB0
    ZINC000085478952    		 2 C2 H2 Br2 InChI=1S/C2H2Br2/c3-1-2-4
    /h1-2H/b2-1-;
    UWTUEMKLYAGTNQ-UPHRSURJSA-N    		 C(=C\Br)\Br; BrC=CBr; Br\C=C/Br; Br[C@H]
    =[C@H]Br; C(=CBr)Br    		 CIS-DIBROMOETHENE
    16772 CB1
    CHEMBL23330
    DB04253
    ZINC000004475105    		 13 C9 H8 N4 O5 InChI=1S/C9H8N4O5/c10-9(1
    4)5-3-7(11-1-2-11)8(13(17
    )18)4-6(5)12(15)16/h3-4H,
    1-2H2,(H2,10,14);
    WOCXQMCIOTUMJV-UHFFFAOYSA-N    		 c1c(c(cc(c1N2CC2)[N+](=O)[O-])[N+](=O)[O
    -])C(=O)N; NC(=O)c1cc(N2CC2)c(cc1[N+]([O
    -])=O)[N+]([O-])=O; [O-][N+](=O)c1c(cc(c
    (c1)[N+]([O-])=O)N2CC2)C(=O)N    		 5-(AZIRIDIN-1-YL)-2,4-DINITROBENZAMIDE;
    CB1954;
    Tretazicar
    16773 CB2 0 C9 H13 Br N3 O8 P InChI=1S/C9H13BrN3O8P/c10
    -3-1-13(9(16)12-7(3)11)8-
    6(15)5(14)4(21-8)2-20-22(
    17,18)19/h1,4-6,8,14-15H,
    2H2,(H2,11,12,16)(H2,17,1
    8,19)/t4-,5-,6+,8-/m1/s1;
    KOHPTSGPCYTYFB-MNCSTQPFSA-N    		 C1=C(C(=NC(=O)N1[C@H]2[C@H]([C@@H]([C@H]
    (O2)COP(=O)(O)O)O)O)N)Br; C1=C(C(=NC(=O)
    N1C2C(C(C(O2)COP(=O)(O)O)O)O)N)Br; NC1=N
    C(=O)N(C=C1Br)[C@@H]2O[C@H](CO[P](O)(O)=
    O)[C@@H](O)[C@@H]2O; NC1=NC(=O)N(C=C1Br)
    [CH]2O[CH](CO[P](O)(O)=O)[CH](O)[CH]2O;
    BrC=1C(=NC(=O)N(C=1)C2OC(C(O)C2O)COP(=O)
    (O)O)N    		 PHOSPHORIC ACID MONO-[5-(4-AMINO-5-BROMO-2-OXO-2H-PYRIMIDIN-1-YL)-3,4-DIHYDROXY-TETRAHYDRO-FURAN-2-YLMETHYL] ESTER;
    5-BROMO-CYTIDINEMONOPHOSPHATE
    16774 CB3
    CHEMBL389051
    DB03541
    ZINC000008655373    		 0 C24 H23 N5 O6 InChI=1S/C24H23N5O6/c1-2-
    11-29(13-14-3-8-18-17(12-
    14)22(33)28-24(25)27-18)1
    6-6-4-15(5-7-16)21(32)26-
    19(23(34)35)9-10-20(30)31
    /h1,3-8,12,19H,9-11,13H2,
    (H,26,32)(H,30,31)(H,34,3
    5)(H3,25,27,28,33)/t19-/m
    0/s1;
    LTKHPMDRMUCUEB-IBGZPJMESA-N    		 NC1=NC(=O)c2cc(CN(CC#C)c3ccc(cc3)C(=O)N[
    CH](CCC(O)=O)C(O)=O)ccc2N1; NC1=NC(=O)c2
    cc(CN(CC#C)c3ccc(cc3)C(=O)N[C@@H](CCC(O)
    =O)C(O)=O)ccc2N1; O=C(O)C(NC(=O)c1ccc(cc
    1)N(CC#C)Cc2ccc3NC(=NC(=O)c3c2)N)CCC(=O)
    O; C#CCN(Cc1ccc2c(c1)C(=O)N=C(N2)N)c3ccc
    (cc3)C(=O)N[C@@H](CCC(=O)O)C(=O)O; C#CCN
    (Cc1ccc2c(c1)C(=O)N=C(N2)N)c3ccc(cc3)C(=
    O)NC(CCC(=O)O)C(=O)O    		 10-PROPARGYL-5,8-DIDEAZAFOLIC ACID
    16775 CB4
    CHEMBL1231661
    DB04035
    ZINC000169748484    		 19 C10 H15 B N4 O6 S InChI=1S/C10H15BN4O6S/c1-
    10(2,8(17)18)21-15-6(5-3-
    22-9(12)14-5)7(16)13-4-11
    (19)20/h3,19-20H,4H2,1-2H
    3,(H2,12,14)(H,13,16)(H,1
    7,18)/b15-6-;
    ZECCQELUYUPTSB-UUASQNMZSA-N    		 CC(C)(O\N=C(/C(=O)NCB(O)O)c1csc(N)n1)C(O
    )=O; CC(C)(ON=C(C(=O)NCB(O)O)c1csc(N)n1)
    C(O)=O; B(CNC(=O)C(=NOC(C)(C)C(=O)O)c1cs
    c(n1)N)(O)O; O=C(O)C(O\N=C(\c1nc(sc1)N)C
    (=O)NCB(O)O)(C)C    		 PINACOL[[2-AMINO-ALPHA-(1-CARBOXY-1-METHYLETHOXYIMINO)-4-THIAZOLEACETYL]AMINO]METHANEBORONATE
    16776 CB5 3 C4 H22 B18 Co InChI=1S/2C2H11B9.Co/c3-1
    -2-4-6(3)9(3)5(1)7(1,2)8(
    2,4)10(4,6,9)11(5,7,8)9;3
    -1-2-5-6(3)7(3)10-4(1)8(1
    ,2,10)9(2,5,10)11(5,6,7)1
    0;/h2*1-11H;/q2*-1;+2/t2*
    3-;/m10./s1;
    LCYCHKJZRWLTHW-NQCAZLHCSA-N    		 [BH]12[BH]345[BH]167[BH]389[BH]413[BH]54
    [BH]115[BH]383[CH]966[CH]722[Co]3611367(
    [BH]524)[BH]24[BH]115[BH]228[BH]119[BH]3
    53[BH]115[BH]922[BH]88[BH]211[CH]684[CH]
    7153; [B@H]12[BH]345[BH]167[BH]389[BH]41
    3[BH]54[BH]115[BH]383[CH]966[CH]722[Co]3
    611367([BH]524)[BH]24[BH]115[BH]228[BH]1
    19[BH]353[BH]115[BH]922[BH]88[BH]211[CH]
    684[CH]7153; [Co]|1|2|3|4|5|6|7|8([BH]9%
    10[BH]%11%12|1[BH]9%13[BH]%11%14%15[BH]%
    16|2%12[CH]%17%18|3[CH]%19|4%10[BH-]%20[
    BH]%17%19%21[BH]%14%16%18[BH+]%13%15%20%
    21)[BH]%22%23[BH]%24%25|5[BH]%26%27|6[CH
    ]%28%29|7[CH]%30|8%22[BH]%31%32[BH]%23%2
    4%33[BH]%25%26%34[BH]%27%28%35[BH]%29%30
    %31[BH]%32%33%34%35    		 COBALT BIS(1,2-DICARBOLLIDE)
    16777 CB6
    CHEMBL1208355
    ZINC000045254081    		 9 C17 H18 O6 S InChI=1S/C17H18O6S/c1-9-2
    -3-14-10(4-9)5-11(24-14)8
    -23-13-7-17(22,16(20)21)6
    -12(18)15(13)19/h2-5,7,12
    ,15,18-19,22H,6,8H2,1H3,(
    H,20,21)/t12-,15+,17-/m1/
    s1;
    BNUWPGVZRDEWEX-ISTRZQFTSA-N    		 Cc1ccc2c(c1)cc(s2)COC3=CC(CC(C3O)O)(C(=O
    )O)O; Cc1ccc2sc(COC3=C[C@](O)(C[C@@H](O)
    [C@@H]3O)C(O)=O)cc2c1; Cc1ccc2c(c1)cc(s2
    )COC3=C[C@](C[C@H]([C@@H]3O)O)(C(=O)O)O;
    Cc1ccc2sc(COC3=C[C](O)(C[CH](O)[CH]3O)C
    (O)=O)cc2c1; O=C(O)C3(O)C=C(OCc2sc1ccc(c
    c1c2)C)C(O)C(O)C3    		 (1R,4S,5R)-1,4,5-trihydroxy-3-[(5-methyl-1-benzothiophen-2-yl)methoxy]cyclohex-2-ene-1-carboxylic acid
    16778 CB7
    CHEMBL1852591
    ZINC000072104787    		 1 C25 H22 O6 S2 InChI=1S/C25H22O6S2/c26-1
    9-12-25(30,24(28)29)18(11
    -14-1-3-20-16(9-14)5-7-32
    -20)23(22(19)27)31-13-15-
    2-4-21-17(10-15)6-8-33-21
    /h1-10,19,22,26-27,30H,11
    -13H2,(H,28,29)/t19-,22+,
    25-/m1/s1;
    MGSLLSIRNDMRFT-RZTXVSJASA-N    		 c1cc2c(ccs2)cc1CC3=C([C@H]([C@@H](C[C@@]
    3(C(=O)O)O)O)O)OCc4ccc5c(c4)ccs5; O[C@@H
    ]1C[C@](O)(C(O)=O)C(=C(OCc2ccc3sccc3c2)[
    C@H]1O)Cc4ccc5sccc5c4; O[CH]1C[C](O)(C(O
    )=O)C(=C(OCc2ccc3sccc3c2)[CH]1O)Cc4ccc5s
    ccc5c4; c1cc2c(ccs2)cc1CC3=C(C(C(CC3(C(=
    O)O)O)O)O)OCc4ccc5c(c4)ccs5    		 (1R,4S,5R)-3-(BENZO[b]THIOPHEN-5-YL)METHOXY-2-(BENZO[b]THIOPHEN-5-YL)METHYL-1,4,5-TRIHYDROXYCYCLOHEX-2-ENE-1-CARBOXYLATE
    16779 CB8
    CHEMBL1852419
    ZINC000072104825    		 1 C21 H20 O6 S2 InChI=1S/C21H20O6S2/c22-1
    6-10-21(26,20(24)25)15(9-
    13-5-3-7-28-13)19(18(16)2
    3)27-11-14-8-12-4-1-2-6-1
    7(12)29-14/h1-8,16,18,22-
    23,26H,9-11H2,(H,24,25)/t
    16-,18+,21-/m1/s1;
    ILDPLWRWUROBLZ-PLMTUMEDSA-N    		 O[CH]1C[C](O)(C(O)=O)C(=C(OCc2sc3ccccc3c
    2)[CH]1O)Cc4sccc4; c1ccc2c(c1)cc(s2)COC3
    =C(C(CC(C3O)O)(C(=O)O)O)Cc4cccs4; c1ccc2
    c(c1)cc(s2)COC3=C([C@](C[C@H]([C@@H]3O)O
    )(C(=O)O)O)Cc4cccs4; O[C@@H]1C[C@](O)(C(
    O)=O)C(=C(OCc2sc3ccccc3c2)[C@H]1O)Cc4scc
    c4    		 (1R,4S,5R)-3-(BENZO[B]THIOPHEN-2-YL)METHOXY-1,4,5-TRIHYDROXY-2-(THIEN-2-YL)METHYLCYCLOHEX-2-EN-1-CARBOXYLATE
    16780 CB9
    ZINC000058649790    		 4 C17 H20 N2 O6 S InChI=1S/C17H20N2O6S/c1-1
    7(2)12(16(24)25)19-14(26-
    17)10(8-20)18-13(21)11(15
    (22)23)9-6-4-3-5-7-9/h3-8
    ,10-12,14,19H,1-2H3,(H,18
    ,21)(H,22,23)(H,24,25)/t1
    0-,11+,12+,14-/m1/s1;
    YABPSSAFCROUQF-OWTLIXCDSA-N    		 CC1(C(NC(S1)C(C=O)NC(=O)C(c2ccccc2)C(=O)
    O)C(=O)O)C; CC1(C)S[C@@H](N[C@H]1C(O)=O)
    [C@H](NC(=O)[C@@H](C(O)=O)c2ccccc2)C=O;
    O=C(NC(C=O)C1SC(C(N1)C(=O)O)(C)C)C(c2ccc
    cc2)C(=O)O; CC1(C)S[CH](N[CH]1C(O)=O)[CH
    ](NC(=O)[CH](C(O)=O)c2ccccc2)C=O; CC1([C
    @@H](N[C@H](S1)[C@@H](C=O)NC(=O)[C@H](c2
    ccccc2)C(=O)O)C(=O)O)C    		 (2R,4S)-2-[(1R)-1-{[(2S)-2-carboxy-2-phenylacetyl]amino}-2-oxoethyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid;
    Bound form of Carbenicillin
    16781 CBA
    ZINC000015604329    		 1 C12 H17 N2 O11 P InChI=1S/C12H17N2O11P/c1-
    5-8(15)7(6(2-13-5)4-25-26
    (22,23)24)3-14-12(21,11(1
    9)20)9(16)10(17)18/h2,9,1
    4-16,21H,3-4H2,1H3,(H,17,
    18)(H,19,20)(H2,22,23,24)
    /t9-,12+/m0/s1;
    SMJZVFGOJYUMBO-JOYOIKCWSA-N    		 Cc1ncc(CO[P](O)(O)=O)c(CN[C](O)([CH](O)C
    (O)=O)C(O)=O)c1O; Cc1c(c(c(cn1)COP(=O)(O
    )O)CN[C@@]([C@H](C(=O)O)O)(C(=O)O)O)O; C
    c1ncc(CO[P](O)(O)=O)c(CN[C@@](O)([C@@H](
    O)C(O)=O)C(O)=O)c1O; Cc1c(c(c(cn1)COP(=O
    )(O)O)CNC(C(C(=O)O)O)(C(=O)O)O)O; O=C(O)
    C(O)C(O)(C(=O)O)NCc1c(cnc(c1O)C)COP(=O)(
    O)O    		 N-PYRIDOXYL-2,3-DIHYDROXYASPARTIC ACID-5-MONOPHOSPHATE
    16782 CBB
    CHEMBL92836
    ZINC000002047781    		 1 C25 H23 N5 O2 InChI=1S/C25H23N5O2/c26-2
    3(27)19-8-3-5-16(11-19)14
    -30-21-10-2-1-7-18(21)13-
    22(30)25(31)32-15-17-6-4-
    9-20(12-17)24(28)29/h1-13
    H,14-15H2,(H3,26,27)(H3,2
    8,29);
    ZJZBBFMRHRUCQD-UHFFFAOYSA-N    		 NC(=N)c1cccc(COC(=O)c2cc3ccccc3n2Cc4cccc
    (c4)C(N)=N)c1; [H]/N=C(/c1cccc(c1)Cn2c3c
    cccc3cc2C(=O)OCc4cccc(c4)/C(=N\[H])/N)\N
    ; c1ccc2c(c1)cc(n2Cc3cccc(c3)C(=N)N)C(=O
    )OCc4cccc(c4)C(=N)N    		 1-(3-CARBAMIMIDOYL-BENZYL)-1H-INDOLE-2-CARBOXYLIC ACID 3-CARBAMIMIDOYL-BENZYLESTER;
    (3-carbamimidoylphenyl)methyl 1-[(3-carbamimidoylphenyl)methyl]indole-2-carboxylate
    16783 CBC
    CHEMBL1231666
    DB07544
    ZINC000016051764    		 5 C16 H10 Cl F3 N2 O4 S InChI=1S/C16H10ClF3N2O4S/
    c17-10-5-6-12-9(7-10)8-13
    (26-12)15(23)21-22-27(24,
    25)14-4-2-1-3-11(14)16(18
    ,19)20/h1-8,22H,(H,21,23);
    ZLQBZYKAQQWOTK-UHFFFAOYSA-N    		 c1ccc(c(c1)C(F)(F)F)S(=O)(=O)NNC(=O)c2cc
    3cc(ccc3o2)Cl; FC(F)(F)c1ccccc1S(=O)(=O)
    NNC(=O)c3oc2ccc(Cl)cc2c3; FC(F)(F)c1cccc
    c1[S](=O)(=O)NNC(=O)c2oc3ccc(Cl)cc3c2    		 N'-(5-CHLOROBENZOFURAN-2-CARBONYL)-2-(TRIFLUOROMETHYL)BENZENESULFONOHYDRAZIDE
    16784 CBD
    CHEMBL572528
    DB02633
    ZINC000085427635    		 15 C29 H20 Cl N7 O11 S3 InChI=1S/C29H20ClN7O11S3/
    c30-27-35-28(33-16-7-3-4-
    8-19(16)49(40,41)42)37-29
    (36-27)34-17-10-9-13(11-2
    0(17)50(43,44)45)32-18-12
    -21(51(46,47)48)24(31)23-
    22(18)25(38)14-5-1-2-6-15
    (14)26(23)39/h1-12,32H,31
    H2,(H,40,41,42)(H,43,44,4
    5)(H,46,47,48)(H2,33,34,3
    5,36,37);
    YKCWQPZFAFZLBI-UHFFFAOYSA-N    		 Clc1nc(nc(n1)Nc5ccc(Nc4cc(c(N)c3C(=O)c2c
    cccc2C(=O)c34)S(=O)(=O)O)cc5S(=O)(=O)O)N
    c6ccccc6S(=O)(=O)O; c1ccc2c(c1)C(=O)c3c(
    cc(c(c3C2=O)N)S(=O)(=O)O)Nc4ccc(c(c4)S(=
    O)(=O)O)Nc5nc(nc(n5)Cl)Nc6ccccc6S(=O)(=O
    )O; Nc1c(cc(Nc2ccc(Nc3nc(Cl)nc(Nc4ccccc4
    [S](O)(=O)=O)n3)c(c2)[S](O)(=O)=O)c5C(=O
    )c6ccccc6C(=O)c15)[S](O)(=O)=O    		 CIBACRON BLUE
    16785 CBE
    CHEMBL1231667
    DB04657
    ZINC000000043478    		 37 C12 H13 N O2 S InChI=1S/C12H13NO2S/c1-9-
    11(16-8-7-15-9)12(14)13-1
    0-5-3-2-4-6-10/h2-6H,7-8H
    2,1H3,(H,13,14);
    GYSSRZJIHXQEHQ-UHFFFAOYSA-N    		 CC1=C(SCCO1)C(=O)Nc2ccccc2; O=C(C=1SCCOC
    =1C)Nc2ccccc2    		 2-METHYL-N-PHENYL-5,6-DIHYDRO-1,4-OXATHIINE-3-CARBOXAMIDE;
    5,6-DIHYDRO-2-METHYL-1,4-OXATHIIN-3-CARBOXANILID;
    CARBOXIN;
    CBX
    16786 CBF
    DB02719
    ZINC000005830039    		 1 C7 H13 N O7 InChI=1S/C7H13NO7/c8-6(13
    )7(14)5(12)4(11)3(10)2(1-
    9)15-7/h2-5,9-12,14H,1H2,
    (H2,8,13)/t2-,3-,4+,5-,7-
    /m1/s1;
    DTZYCNDAJQDPQC-UHKLXPPTSA-N    		 NC(=O)[C]1(O)O[CH](CO)[CH](O)[CH](O)[CH]
    1O; C([C@@H]1[C@H]([C@@H]([C@H]([C@@](O1
    )(C(=O)N)O)O)O)O)O; O=C(N)C1(O)OC(C(O)C(
    O)C1O)CO; C(C1C(C(C(C(O1)(C(=O)N)O)O)O)O
    )O; NC(=O)[C@]1(O)O[C@H](CO)[C@@H](O)[C@
    H](O)[C@H]1O    		 (2R,3R,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxane-2-carboxamide;
    C-(1-HYDROGYL-BETA-D-GLUCOPYRANOSYL) FORMAMIDE
    16787 CBG
    CHEMBL275626
    ZINC000000895256    		 3 C3 H6 O InChI=1S/C3H6O/c1-2-3-4/h
    3H,2H2,1H3;
    NBBJYMSMWIIQGU-UHFFFAOYSA-N    		 CCC=O; O=CCC PROPANAL
    16788 CBH
    DB02337
    ZINC000002047772    		 2 C9 H17 N O4 S InChI=1S/C9H17NO4S/c10-7(
    9(13)14)4-6-15-5-2-1-3-8(
    11)12/h7H,1-6,10H2,(H,11,
    12)(H,13,14)/t7-/m0/s1;
    BMONDXDFXRPNKQ-ZETCQYMHSA-N    		 C(CCSCC[C@@H](C(=O)O)N)CC(=O)O; N[C@@H](
    CCSCCCCC(O)=O)C(O)=O; N[CH](CCSCCCCC(O)=
    O)C(O)=O; C(CCSCCC(C(=O)O)N)CC(=O)O; O=C
    (O)CCCCSCCC(C(=O)O)N    		 S-(D-CARBOXYBUTYL)-L-HOMOCYSTEINE
    16789 CBI 0 C12 H22 O11 InChI=1S/C12H22O11/c13-1-
    3-5(15)6(16)9(19)12(22-3)
    23-10-4(2-14)21-11(20)8(1
    8)7(10)17/h3-20H,1-2H2/t3
    -,4-,5-,6+,7-,8-,9-,10-,1
    1-,12+/m1/s1;
    GUBGYTABKSRVRQ-QRZGKKJRSA-N    		 OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)
    [C@H](O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@
    H]1O; O(C1C(OC(O)C(O)C1O)CO)C2OC(C(O)C(O
    )C2O)CO; C(C1C(C(C(C(O1)OC2C(OC(C(C2O)O)
    O)CO)O)O)O)O; C([C@@H]1[C@H]([C@@H]([C@H
    ]([C@@H](O1)O[C@@H]2[C@H](O[C@H]([C@@H](
    [C@H]2O)O)O)CO)O)O)O)O; OC[CH]1O[CH](O[C
    H]2[CH](O)[CH](O)[CH](O)O[CH]2CO)[CH](O)
    [CH](O)[CH]1O    		 CELLOBIOSE
    16790 CBJ
    ZINC000066166928    		 12 C18 H12 Br N O6 InChI=1S/C18H12BrNO6/c19-
    10-2-3-12-11(7-10)15(21)1
    7(22)20(12)8-9-1-4-13-16(
    14(9)18(23)24)26-6-5-25-1
    3/h1-4,7H,5-6,8H2,(H,23,2
    4);
    ALXMSKACQCRMOE-UHFFFAOYSA-N    		 O=C(O)c2c(ccc1OCCOc12)CN4c3ccc(Br)cc3C(=
    O)C4=O; c1cc2c(cc1Br)C(=O)C(=O)N2Cc3ccc4
    c(c3C(=O)O)OCCO4; OC(=O)c1c(CN2C(=O)C(=O
    )c3cc(Br)ccc23)ccc4OCCOc14    		 6-[(5-bromo-2,3-dioxo-2,3-dihydro-1H-indol-1-yl)methyl]-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid
    16791 CBK 0 C12 H22 O11 InChI=1S/C12H22O11/c13-1-
    3-5(15)6(16)9(19)12(22-3)
    23-10-4(2-14)21-11(20)8(1
    8)7(10)17/h3-20H,1-2H2/t3
    -,4-,5-,6+,7-,8-,9-,10-,1
    1+,12+/m1/s1;
    GUBGYTABKSRVRQ-MFRLZQSSSA-N    		 C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[
    C@@H]2[C@H](O[C@@H]([C@@H]([C@H]2O)O)O)C
    O)O)O)O)O; O(C1C(OC(O)C(O)C1O)CO)C2OC(C(
    O)C(O)C2O)CO; C(C1C(C(C(C(O1)OC2C(OC(C(C
    2O)O)O)CO)O)O)O)O; OC[CH]1O[CH](O[CH]2[C
    H](O)[CH](O)[CH](O)O[CH]2CO)[CH](O)[CH](
    O)[CH]1O; OC[C@H]1O[C@@H](O[C@H]2[C@H](O
    )[C@@H](O)[C@@H](O)O[C@@H]2CO)[C@H](O)[C
    @@H](O)[C@@H]1O    		 4-O-beta-D-glucopyranosyl-alpha-D-glucopyranose
    16792 CBL
    CHEMBL515
    DB00291
    ZINC000000001115    		 1 C14 H19 Cl2 N O2 InChI=1S/C14H19Cl2NO2/c15
    -8-10-17(11-9-16)13-6-4-1
    2(5-7-13)2-1-3-14(18)19/h
    4-7H,1-3,8-11H2,(H,18,19);
    JCKYGMPEJWAADB-UHFFFAOYSA-N    		 OC(=O)CCCc1ccc(cc1)N(CCCl)CCCl; c1cc(ccc
    1CCCC(=O)O)N(CCCl)CCCl; ClCCN(c1ccc(cc1)
    CCCC(=O)O)CCCl    		 CHLORAMBUCIL
    16793 CBM 0 C2 H4 O2 InChI=1/C2H4O2/c1-2(3)4/h
    1H3,(H,3,4)/f/h3H;
    QTBSBXVTEAMEQO-TULZNQERCK    		 CC(O)=O; CC(=O)O; O=C(O)C CARBOXYMETHYL GROUP
    16794 CBN
    CHEMBL303984
    DB03966
    ZINC000004102306    		 1 C35 H37 Cl N2 O11 InChI=1S/C35H37ClN2O11/c1
    -16(2)7-9-18-15-19(10-13-
    22(18)39)31(42)38-25-26(4
    0)20-11-14-23(24(36)28(20
    )47-33(25)44)46-34-27(41)
    29(30(45-6)35(4,5)49-34)4
    8-32(43)21-12-8-17(3)37-2
    1/h7-8,10-15,27,29-30,34,
    37,39-41H,9H2,1-6H3,(H,38
    ,42)/t27-,29+,30-,34-/m1/
    s1;
    FJAQNRBDVKIIKK-LFLQOBSNSA-N    		 Cc1ccc([nH]1)C(=O)O[C@H]2[C@H]([C@@H](OC
    ([C@@H]2OC)(C)C)Oc3ccc4c(c3Cl)OC(=O)C(=C
    4O)NC(=O)c5ccc(c(c5)CC=C(C)C)O)O; O=C(c1
    ccc(O)c(c1)C\C=C(/C)C)NC4=C(O)c5ccc(OC3O
    C(C(OC)C(OC(=O)c2ccc(n2)C)C3O)(C)C)c(Cl)
    c5OC4=O; CO[C@@H]1[C@@H](OC(=O)c2[nH]c(C
    )cc2)[C@@H](O)[C@H](Oc3ccc4C(=C(NC(=O)c5
    ccc(O)c(CC=C(C)C)c5)C(=O)Oc4c3Cl)O)OC1(C
    )C; Cc1ccc([nH]1)C(=O)OC2C(C(OC(C2OC)(C)
    C)Oc3ccc4c(c3Cl)OC(=O)C(=C4O)NC(=O)c5ccc
    (c(c5)CC=C(C)C)O)O; CO[CH]1[CH](OC(=O)c2
    [nH]c(C)cc2)[CH](O)[CH](Oc3ccc4C(=C(NC(=
    O)c5ccc(O)c(CC=C(C)C)c5)C(=O)Oc4c3Cl)O)O
    C1(C)C    		 CLOROBIOCIN
    16795 CBO
    CHEMBL499915
    DB02329
    ZINC000003977823    		 11 C34 H50 O7 InChI=1S/C34H50O7/c1-29(2
    )23-10-13-34(7)27(32(23,5
    )12-11-24(29)41-26(38)9-8
    -25(36)37)22(35)18-20-21-
    19-31(4,28(39)40)15-14-30
    (21,3)16-17-33(20,34)6/h1
    8,21,23-24,27H,8-17,19H2,
    1-7H3,(H,36,37)(H,39,40)/
    t21-,23-,24-,27+,30+,31-,
    32-,33+,34+/m0/s1;
    OBZHEBDUNPOCJG-WBXJDKIVSA-N    		 CC1([C@@H]2CC[C@@]3([C@@H]([C@]2(CC[C@@H
    ]1OC(=O)CCC(=O)O)C)C(=O)C=C4[C@]3(CC[C@@
    ]5([C@H]4C[C@@](CC5)(C)C(=O)O)C)C)C)C; C
    C1(C)[CH](CC[C]2(C)[CH]1CC[C]3(C)[CH]2C(
    =O)C=C4[CH]5C[C](C)(CC[C]5(C)CC[C]34C)C(
    O)=O)OC(=O)CCC(O)=O; CC1(C)[C@H](CC[C@@]
    2(C)[C@H]1CC[C@]3(C)[C@@H]2C(=O)C=C4[C@@
    H]5C[C@](C)(CC[C@]5(C)CC[C@@]34C)C(O)=O)
    OC(=O)CCC(O)=O; O=C(O)CCC(=O)OC4CCC3(C5C
    (=O)C=C2C1CC(C(=O)O)(C)CCC1(C)CCC2(C5(CC
    C3C4(C)C)C)C)C; CC1(C2CCC3(C(C2(CCC1OC(=
    O)CCC(=O)O)C)C(=O)C=C4C3(CCC5(C4CC(CC5)(
    C)C(=O)O)C)C)C)C    		 CARBENOXOLONE
    16796 CBP
    CHEMBL93687
    DB02049
    ZINC000003821624    		 4 C19 H20 Cl N O6 S InChI=1S/C19H20ClNO6S/c20
    -14-1-3-15(4-2-14)27-16-5
    -7-17(8-6-16)28(24,25)19(
    13-18(22)21-23)9-11-26-12
    -10-19/h1-8,23H,9-13H2,(H
    ,21,22);
    QOPFTBAEAJQKSY-UHFFFAOYSA-N    		 ONC(=O)CC1(CCOCC1)[S](=O)(=O)c2ccc(Oc3cc
    c(Cl)cc3)cc2; O=S(=O)(c2ccc(Oc1ccc(Cl)cc
    1)cc2)C3(CC(=O)NO)CCOCC3; c1cc(ccc1Oc2cc
    c(cc2)Cl)S(=O)(=O)C3(CCOCC3)CC(=O)NO    		 2-{4-[4-(4-CHLORO-PHENOXY)-BENZENESULFONYL]-TETRAHYDRO-PYRAN-4-YL}-N-HYDROXY-ACETAMIDE
    16797 CBQ
    CHEMBL54714
    DB03649    		 2 C6 H9 Cl N2 O6 P2 InChI=1S/C6H9ClN2O6P2/c7-
    4-1-2-5(8-3-4)9-6(16(10,1
    1)12)17(13,14)15/h1-3,6H,
    (H,8,9)(H2,10,11,12)(H2,1
    3,14,15);
    BNMYZGAZFGNKTH-UHFFFAOYSA-N    		 O[P](O)(=O)C(Nc1ccc(Cl)cn1)[P](O)(O)=O;
    O=P(O)(O)C(Nc1ncc(Cl)cc1)P(=O)(O)O; c1cc
    (ncc1Cl)NC(P(=O)(O)O)P(=O)(O)O    		 [(5-CHLORO-PYRIDIN-2-YLAMINO)-PHOSPHONO-METHYL]-PHOSPHONIC ACID;
    [{(5-CHLORO-2-PYRIDINYL)AMINO} METHYLENE]-1,1-BISPHOSPHONATE
    16798 CBR
    ZINC000034530901    		 0 C9 H13 Br N3 O7 P InChI=1S/C9H13BrN3O7P/c10
    -4-2-13(9(15)12-8(4)11)7-
    1-5(14)6(20-7)3-19-21(16,
    17)18/h2,5-7,14H,1,3H2,(H
    2,11,12,15)(H2,16,17,18)/
    t5-,6+,7+/m0/s1;
    PLDRCXOBLRYJSZ-RRKCRQDMSA-N    		 NC1=NC(=O)N(C=C1Br)[C@H]2C[C@H](O)[C@@H]
    (CO[P](O)(O)=O)O2; C1C(C(OC1N2C=C(C(=NC2
    =O)N)Br)COP(=O)(O)O)O; C1[C@@H]([C@H](O[
    C@H]1N2C=C(C(=NC2=O)N)Br)COP(=O)(O)O)O;
    BrC=1C(=NC(=O)N(C=1)C2OC(C(O)C2)COP(=O)(
    O)O)N; NC1=NC(=O)N(C=C1Br)[CH]2C[CH](O)[
    CH](CO[P](O)(O)=O)O2    		 5-BROMO-2'-DEOXY-CYTIDINE-5'-MONOPHOSPHATE
    16799 CBT
    CHEMBL186174
    DB04037
    ZINC000006535578    		 2 C15 H13 Cl2 N5 InChI=1S/C15H13Cl2N5/c16-
    13-5-1-11(2-6-13)9-22(15-
    18-20-21-19-15)10-12-3-7-
    14(17)8-4-12/h1-8H,9-10H2
    ,(H,18,19,20,21);
    UOUXILZUBDIWQU-UHFFFAOYSA-N    		 c1cc(ccc1CN(Cc2ccc(cc2)Cl)c3n[nH]nn3)Cl;
    Clc1ccc(CN(Cc2ccc(Cl)cc2)c3n[nH]nn3)cc1
    ; Clc1ccc(cc1)CN(c2nnnn2)Cc3ccc(Cl)cc3    		 N,N-BIS(4-CHLOROBENZYL)-1H-1,2,3,4-TETRAAZOL-5-AMINE
    16800 CBU
    CHEMBL1231671
    ZINC000100032893    		 3 C6 H12 O6 InChI=1S/C6H12O6/c7-1-2(8
    )4(10)6(12)5(11)3(1)9/h1-
    12H/t1-,2-,3-,4-,5+,6+/m0
    /s1;
    CDAISMWEOUEBRE-LKPKBOIGSA-N    		 C1(C(C(C(C(C1O)O)O)O)O)O; O[C@H]1[C@H](O
    )[C@@H](O)[C@@H](O)[C@H](O)[C@@H]1O; OC1
    C(O)C(O)C(O)C(O)C1O; O[CH]1[CH](O)[CH](O
    )[CH](O)[CH](O)[CH]1O    		 (1R,2R,3S,4S,5S,6S)-CYCLOHEXANE-1,2,3,4,5,6-HEXOL
    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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