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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
    10601 8LY
    CHEMBL4096361    		 1 C23 H22 Cl F N6 InChI=1S/C23H22ClFN6/c24-
    16-1-2-19(25)18(11-16)21-
    12-17(5-9-27-21)29-20-6-1
    0-28-22-14-31(30-23(20)22
    )13-15-3-7-26-8-4-15/h1-2
    ,5-6,9-12,14-15,26H,3-4,7
    -8,13H2,(H,27,29);
    QZJHLQYMHQMSIQ-UHFFFAOYSA-N    		 c5c(Cl)cc(c4cc(Nc1c3c(ncc1)cn(CC2CCNCC2)
    n3)ccn4)c(F)c5; Fc1ccc(Cl)cc1c2cc(Nc3ccn
    c4cn(CC5CCNCC5)nc34)ccn2; c1cc(c(cc1Cl)c
    2cc(ccn2)Nc3ccnc4c3nn(c4)CC5CCNCC5)F    		 N-[2-(5-chloro-2-fluorophenyl)pyridin-4-yl]-2-[(piperidin-4-yl)methyl]-2H-pyrazolo[4,3-b]pyridin-7-amine
    10602 8LZ 1 C12 H16 N O2 InChI=1S/C12H15NO2/c1-2-1
    0(13-5-1)9-3-4-11-12(8-9)
    15-7-6-14-11/h3-4,8,10,13
    H,1-2,5-7H2/p+1/t10-/m0/s
    1;
    LSNPFVDQLTUQCE-JTQLQIEISA-O    		 C1C[NH2+][CH](C1)c2ccc3OCCOc3c2; C1C[NH2
    +][C@@H](C1)c2ccc3OCCOc3c2; c1cc2c(cc1C3
    CCC[NH2+]3)OCCO2; c1cc2c(cc1[C@@H]3CCC[N
    H2+]3)OCCO2    		 (2~{S})-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-ium
    10603 8M0 68 Mo8 O28 InChI=1S/8Mo.28O/q;;;;;;;
    ;;;;;;;;;;;;;;;;;;;;;8*-1;
    GSOSAILZTJNYOK-UHFFFAOYSA-N    		 [O-][Mo]12(=O)(=O)O[Mo]34(=O)(O1[Mo]567(
    O2[Mo]89(=O)(O51[Mo]2(=O)(O8)(O[Mo]5(=O)
    (=O)(O2[Mo]11(O36[Mo](=O)(O51)(O4)(O7)[O
    -])(O9)[O-])[O-])[O-])[O-])[O-])[O-]; [O
    -][Mo]|123(=O)O[Mo]|45([O-])(=O)O[Mo]678
    ([O-])O|1[Mo]([O-])(=O)(=O)(O2)|O6[Mo]9%
    10([O-])(=O)O[Mo]%11%12([O-])(O|4[Mo]|%1
    3([O-])(=O)(=O)O[Mo]([O-])(=O)(O%11|%13)
    (O9)[O]7%10%12)[O]358; [O-][Mo]12(=O)(=O
    )O[Mo]34(=O)([O@@]1[Mo]567([O@]2[Mo]89(=
    O)(O51[Mo]2(=O)(O8)(O[Mo]5(=O)(=O)([O@@]
    2[Mo]11(O36[Mo](=O)([O@]51)(O4)(O7)[O-])
    (O9)[O-])[O-])[O-])[O-])[O-])[O-]    		 bis(mu4-oxo)-tetrakis(mu3-oxo)-hexakis(mu2-oxo)-hexadecaoxo-octamolybdenum (VI);
    Octamolybdate [Mo(VI)8O28]8-
    10604 8M1
    CHEMBL4159417    		 2 C26 H28 N6 O InChI=1S/C26H28N6O/c1-18(
    33)32(23-11-7-19(8-12-23)
    21-16-28-31(2)17-21)24-13
    -9-22(10-14-24)29-26-27-1
    5-20-5-3-4-6-25(20)30-26/
    h3-8,11-12,15-17,22,24H,9
    -10,13-14H2,1-2H3,(H,27,2
    9,30)/t22-,24-;
    FNRJTMUROZAOIB-HCGLCNNCSA-N    		 Cn1cc(cn1)c2ccc(cc2)N([C@@H]3CC[C@H](CC3
    )Nc4ncc5ccccc5n4)C(C)=O; C3(CCC(Nc2ncc1c
    cccc1n2)CC3)N(c4ccc(cc4)c5cnn(C)c5)C(C)=
    O; CC(=O)N(c1ccc(cc1)c2cnn(c2)C)C3CCC(CC
    3)Nc4ncc5ccccc5n4; Cn1cc(cn1)c2ccc(cc2)N
    ([CH]3CC[CH](CC3)Nc4ncc5ccccc5n4)C(C)=O    		 N-[4-(1-methyl-1H-pyrazol-4-yl)phenyl]-N-{trans-4-[(quinazolin-2-yl)amino]cyclohexyl}acetamide
    10605 8M2 3 C5 H7 N2 S InChI=1S/C5H6N2S/c6-5(7)4
    -1-2-8-3-4/h1-3H,(H3,6,7)
    /p+1;
    JKCKRNYECSTMLV-UHFFFAOYSA-O    		 NC(=[NH2+])c1cscc1; c1cscc1C(=[NH2+])N [azanyl(thiophen-3-yl)methylidene]azanium
    10606 8M4
    ZINC000621476080    		 3 C27 H29 N3 O4 InChI=1S/C27H29N3O4/c1-34
    -22-13-11-20(12-14-22)28-
    25-17-19(27(32)33)10-15-2
    3(25)30-26(31)24-9-5-8-21
    (29-24)16-18-6-3-2-4-7-18
    /h5,8-15,17-18,28H,2-4,6-
    7,16H2,1H3,(H,30,31)(H,32
    ,33);
    HKIXXPHCIIDZPF-UHFFFAOYSA-N    		 COc1ccc(cc1)Nc2cc(ccc2NC(=O)c3cccc(n3)CC
    4CCCCC4)C(=O)O; COc1ccc(Nc2cc(ccc2NC(=O)
    c3cccc(CC4CCCCC4)n3)C(O)=O)cc1; c4(CC1CC
    CCC1)cccc(C(Nc2ccc(C(O)=O)cc2Nc3ccc(cc3)
    OC)=O)n4    		 4-{[6-(cyclohexylmethyl)pyridine-2-carbonyl]amino}-3-[(4-methoxyphenyl)amino]benzoic acid
    10607 8M5
    CHEMBL3989267
    ZINC000007913991    		 4 C16 H14 N2 O InChI=1S/C16H14N2O/c1-18-
    11-14(13-9-5-6-10-15(13)1
    8)16(19)17-12-7-3-2-4-8-1
    2/h2-11H,1H3,(H,17,19);
    OEZFAXRACDZTJB-UHFFFAOYSA-N    		 Cn1cc(c2c1cccc2)C(=O)Nc3ccccc3; O=C(c2c1
    ccccc1n(c2)C)Nc3ccccc3; Cn1cc(C(=O)Nc2cc
    ccc2)c3ccccc13    		 1-methyl-N-phenyl-indole-3-carboxamide
    10608 8M6
    CHEMBL5082786    		 2 C24 H23 N5 O4 S2 InChI=1S/C24H23N5O4S2/c1-
    14-18(6-3-8-25-14)26-20(3
    1)13-34-24-27-22-21(23(32
    )29(24)11-16-5-4-10-33-16
    )17-7-9-28(15(2)30)12-19(
    17)35-22/h3-6,8,10H,7,9,1
    1-13H2,1-2H3,(H,26,31);
    PQYXGDZAWKQEEM-UHFFFAOYSA-N    		 Cc1c(cccn1)NC(=O)CSC2=Nc3c(c4c(s3)CN(CC4
    )C(=O)C)C(=O)N2Cc5ccco5; CC(=O)N1CCc2c(C
    1)sc3N=C(SCC(=O)Nc4cccnc4C)N(Cc5occc5)C(
    =O)c23    		 2-[[11-ethanoyl-4-(furan-2-ylmethyl)-3-oxidanylidene-8-thia-4,6,11-triazatricyclo[7.4.0.0^{2,7}]trideca-1(9),2(7),5-trien-5-yl]sulfanyl]-~{N}-(2-methylpyridin-3-yl)ethanamide
    10609 8M7
    CHEMBL254583
    ZINC000040616211    		 2 C19 H27 N3 O7 InChI=1S/C19H27N3O7/c1-3-
    11(4-2)17(26)21-14-16(25)
    15(24)13(10-23)28-18(14)2
    2-29-19(27)20-12-8-6-5-7-
    9-12/h5-9,11,13-16,23-25H
    ,3-4,10H2,1-2H3,(H,20,27)
    (H,21,26)/b22-18-/t13-,14
    -,15-,16-/m1/s1;
    ILCJHDDOBKGXME-OXSJTRRESA-N    		 C(C)C(CC)C(NC\1C(C(O)C(CO)OC/1=N/OC(Nc2c
    cccc2)=O)O)=O; CCC(CC)C(=O)N[C@@H]/1[C@@
    H](O)[C@H](O)[C@@H](CO)OC/1=N/OC(=O)Nc2c
    cccc2; CCC(CC)C(=O)N[C@@H]\1[C@H]([C@@H]
    ([C@H](O/C1=N\OC(=O)Nc2ccccc2)CO)O)O; CC
    C(CC)C(=O)N[CH]1[CH](O)[CH](O)[CH](CO)OC
    1=NOC(=O)Nc2ccccc2; CCC(CC)C(=O)NC1C(C(C
    (OC1=NOC(=O)Nc2ccccc2)CO)O)O    		 N-[(2Z,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-{[(phenylcarbamoyl)oxy]imino}tetrahydro-2H-pyran-3-yl]-2-ethylbutanamide
    10610 8M8
    ZINC000000142760    		 1 C9 H8 N4 S InChI=1S/C9H8N4S/c1-5-6(2
    )8(14-7(5)3-10)9-11-4-12-
    13-9/h4H,1-2H3,(H,11,12,1
    3);
    JSWDWANQMNSAMK-UHFFFAOYSA-N    		 Cc1c(C)c(sc1C#N)c2n[nH]cn2; Cc1c(c(sc1C#
    N)c2nc[nH]n2)C    		 3,4-dimethyl-5-(1~{H}-1,2,4-triazol-3-yl)thiophene-2-carbonitrile
    10611 8M9
    CHEMBL4080323    		 1 C14 H15 Cl N6 O InChI=1S/C14H15ClN6O/c1-7
    -4-17-10(8(2)11(7)22-3)6-
    21-13-9(5-18-21)12(15)19-
    14(16)20-13/h4-5H,6H2,1-3
    H3,(H2,16,19,20);
    IKGRZHVFOMUXCQ-UHFFFAOYSA-N    		 Cc1cnc(c(c1OC)C)Cn2c3c(cn2)c(nc(n3)N)Cl;
    COc1c(C)cnc(Cn2ncc3c(Cl)nc(N)nc23)c1C    		 4-chloranyl-1-[(4-methoxy-3,5-dimethyl-pyridin-2-yl)methyl]pyrazolo[3,4-d]pyrimidin-6-amine
    10612 8MA
    ZINC000621476139    		 3 C26 H26 F N3 O3 InChI=1S/C26H26FN3O3/c27-
    19-10-12-20(13-11-19)28-2
    4-16-18(26(32)33)9-14-22(
    24)30-25(31)23-8-4-7-21(2
    9-23)15-17-5-2-1-3-6-17/h
    4,7-14,16-17,28H,1-3,5-6,
    15H2,(H,30,31)(H,32,33);
    SFADKDAZWJBQLI-UHFFFAOYSA-N    		 OC(=O)c1ccc(NC(=O)c2cccc(CC3CCCCC3)n2)c(
    Nc4ccc(F)cc4)c1; C1CC(CCC1)Cc2cccc(n2)C(
    Nc3c(cc(C(O)=O)cc3)Nc4ccc(cc4)F)=O; c1cc
    (nc(c1)C(=O)Nc2ccc(cc2Nc3ccc(cc3)F)C(=O)
    O)CC4CCCCC4    		 4-{[6-(cyclohexylmethyl)pyridine-2-carbonyl]amino}-3-[(4-fluorophenyl)amino]benzoic acid
    10613 8MB
    CHEMBL450836
    ZINC000000145556    		 1 C10 H10 O2 InChI=1S/C10H10O2/c1-8-2-
    4-9(5-3-8)6-7-10(11)12/h2
    -7H,1H3,(H,11,12)/b7-6+;
    RURHILYUWQEGOS-VOTSOKGWSA-N    		 Cc1ccc(cc1)C=CC(=O)O; Cc1ccc(cc1)/C=C/C(
    O)=O; Cc1ccc(cc1)C=CC(O)=O; Cc1ccc(cc1)/
    C=C/C(=O)O    		 (~{E})-3-(4-methylphenyl)prop-2-enoic acid
    10614 8MC
    CHEMBL268282
    ZINC000000056577    		 0 C12 H10 O5 InChI=1S/C12H10O5/c1-16-8
    -2-3-9-7(4-11(13)14)5-12(
    15)17-10(9)6-8/h2-3,5-6H,
    4H2,1H3,(H,13,14);
    ZEKAXIFHLIITGV-UHFFFAOYSA-N    		 O=C(O)CC=1c2c(OC(=O)C=1)cc(OC)cc2; COc1c
    cc2c(c1)OC(=O)C=C2CC(=O)O; COc1ccc2C(=CC
    (=O)Oc2c1)CC(O)=O    		 (7-methoxy-2-oxo-2H-chromen-4-yl)acetic acid
    10615 8MD 1 C8 H14 O2 InChI=1S/C8H14O2/c1-2-6-3
    -4-7(9)8(10)5-6/h2,6-10H,
    1,3-5H2/t6-,7+,8-/m0/s1;
    BSJHRRSHDADBTA-RNJXMRFFSA-N    		 C=C[C@H]1CCC([C@H](C1)O)O; C1(CCC(\C=C)C
    C1O)O; C=CC1CCC(C(C1)O)O; O[CH]1CC[CH](C
    [CH]1O)C=C; O[C@H]1CC[C@@H](C[C@@H]1O)C=
    C    		 (1S,2S,4S)-4-ethenylcyclohexane-1,2-diol
    10616 8ME
    CHEMBL3092539
    ZINC000007979424    		 1 C18 H18 N4 O2 InChI=1S/C18H18N4O2/c1-12
    (14-7-4-5-11-19-14)20-17(
    23)10-9-16-21-15-8-3-2-6-
    13(15)18(24)22-16/h2-8,11
    -12H,9-10H2,1H3,(H,20,23)
    (H,21,22,24)/t12-/m0/s1;
    HWTVYWVFOWWESR-LBPRGKRZSA-N    		 C[C@@H](c1ccccn1)NC(=O)CCC2=Nc3ccccc3C(=
    O)N2; O=C(NC(c1ncccc1)C)CCC3=Nc2c(cccc2)
    C(=O)N3; C[CH](NC(=O)CCC1=Nc2ccccc2C(=O)
    N1)c3ccccn3; CC(c1ccccn1)NC(=O)CCC2=Nc3c
    cccc3C(=O)N2; C[C@H](NC(=O)CCC1=Nc2ccccc
    2C(=O)N1)c3ccccn3    		 3-(4-oxo-3,4-dihydroquinazolin-2-yl)-N-[(1S)-1-(pyridin-2-yl)ethyl]propanamide
    10617 8MF
    CHEMBL4068596    		 1 C13 H9 Br Cl N5 O2 InChI=1S/C13H9BrClN5O2/c1
    4-8-2-10-9(21-5-22-10)1-6
    (8)4-20-12-7(3-17-20)11(1
    5)18-13(16)19-12/h1-3H,4-
    5H2,(H2,16,18,19);
    BIABSXPPEYWVER-UHFFFAOYSA-N    		 Nc1nc(Cl)c2cnn(Cc3cc4OCOc4cc3Br)c2n1; c1
    c(c(cc2c1OCO2)Br)Cn3c4c(cn3)c(nc(n4)N)Cl    		 1-[(6-bromanyl-1,3-benzodioxol-5-yl)methyl]-4-chloranyl-pyrazolo[3,4-d]pyrimidin-6-amine
    10618 8MG
    ZINC000058638485    		 0 C11 H16 N5 O7 P InChI=1S/C11H16N5O7P/c1-4
    -13-8-9(14-11(12)15-10(8)
    18)16(4)7-2-5(17)6(23-7)3
    -22-24(19,20)21/h5-7,17H,
    2-3H2,1H3,(H2,19,20,21)(H
    3,12,14,15,18)/t5-,6+,7+/
    m0/s1;
    MKPWVGWAKMPLFJ-RRKCRQDMSA-N    		 Cc1nc2c(n1[C@H]3C[C@@H]([C@H](O3)COP(=O)
    (O)O)O)N=C(NC2=O)N; Cc1nc2C(=O)NC(=Nc2n1
    [C@H]3C[C@H](O)[C@@H](CO[P](O)(O)=O)O3)N
    ; O=C1c2nc(n(c2N=C(N)N1)C3OC(C(O)C3)COP(
    =O)(O)O)C; Cc1nc2c(n1C3CC(C(O3)COP(=O)(O
    )O)O)N=C(NC2=O)N; Cc1nc2C(=O)NC(=Nc2n1[C
    H]3C[CH](O)[CH](CO[P](O)(O)=O)O3)N    		 8-METHYL-2'-DEOXYGUANOSINE-5'-MONOPHOSPHATE
    10619 8MH 1 C25 H35 N5 O5 InChI=1S/C25H35N5O5/c1-2-
    3-4-5-14-34-16-17-35-15-1
    2-27-22(31)11-13-30-24(32
    )19-8-6-7-18-21(28-29-26)
    10-9-20(23(18)19)25(30)33
    /h6-10,28-29H,2-5,11-17,2
    6H2,1H3,(H,27,31);
    SKQKTNKUYTUXKA-UHFFFAOYSA-N    		 CCCCCCOCCOCCNC(=O)CCN1C(=O)c2cccc3c2c(cc
    c3NNN)C1=O; CCCCCCOCCOCCNC(=O)CCN1C(=O)c
    2cccc3c(NNN)ccc(C1=O)c23    		 3-[6-(2-azanylhydrazinyl)-1,3-bis(oxidanylidene)benzo[de]isoquinolin-2-yl]-N-[2-(2-hexoxyethoxy)ethyl]propanamide
    10620 8MI
    DB02747    		 2 C25 H35 N6 O4 InChI=1S/C25H34N6O4/c1-17
    (24(34)35)29-21(15-14-18-
    9-4-2-5-10-18)23(33)31-20
    (13-8-16-28-25(26)27)22(3
    2)30-19-11-6-3-7-12-19/h2
    -7,9-12,17,20-21,29H,8,13
    -16H2,1H3,(H,30,32)(H,31,
    33)(H,34,35)(H4,26,27,28)
    /p+1/t17-,20+,21+/m1/s1;
    HDGWGGCPTVXRNA-QMMLZNLJSA-O    		 C[C@H](C(=O)O)N[C@@H](CCc1ccccc1)C(=O)N[
    C@@H](CCCNC(=[NH2+])N)C(=O)Nc2ccccc2; C[
    CH](N[CH](CCc1ccccc1)C(=O)N[CH](CCCNC(N)
    =[NH2+])C(=O)Nc2ccccc2)C(O)=O; CC(C(=O)O
    )NC(CCc1ccccc1)C(=O)NC(CCCNC(=[NH2+])N)C
    (=O)Nc2ccccc2; C[C@@H](N[C@@H](CCc1ccccc
    1)C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)Nc2c
    cccc2)C(O)=O; O=C(Nc1ccccc1)C(CCCNC(=[NH
    2+])N)NC(=O)C(CCc1ccccc1)NC(C)C(=O)O    		 N-(R-CARBOXY-ETHYL)-ALPHA-(S)-(2-PHENYLETHYL)GLYCYL-L-ARGININE-N-PHENYLAMIDE
    10621 8MJ
    CHEMBL2321986
    ZINC000000488342    		 1 C10 H7 N O2 InChI=1S/C10H7NO2/c12-6-8
    -5-4-7-2-1-3-9(13)10(7)11
    -8/h1-6,13H;
    SLBPIHCMXPQAIQ-UHFFFAOYSA-N    		 c1cc2ccc(nc2c(c1)O)C=O; Oc1cccc2ccc(C=O)
    nc12    		 8-oxidanylquinoline-2-carbaldehyde
    10622 8MK
    CHEMBL9184
    ZINC000012341464    		 1 C10 H10 O2 InChI=1S/C10H10O2/c1-8(11
    )2-3-9-4-6-10(12)7-5-9/h2
    -7,12H,1H3/b3-2+;
    OCNIKEFATSKIBE-NSCUHMNNSA-N    		 CC(=O)\C=C\c1ccc(O)cc1; CC(=O)C=Cc1ccc(O
    )cc1; CC(=O)/C=C/c1ccc(cc1)O; CC(=O)C=Cc
    1ccc(cc1)O    		 (~{E})-4-(4-hydroxyphenyl)but-3-en-2-one
    10623 8ML 1 C18 H33 N4 O16 P3 S InChI=1S/C18H33N4O16P3S/c
    1-9-13(3-4-36-41(34,35)38
    -40(31,32)33)42-17(22(9)6
    -11-5-20-10(2)21-16(11)19
    )18(27,8-23)15(26)14(25)1
    2(24)7-37-39(28,29)30/h5,
    12-15,17,23-27H,1,3-4,6-8
    H2,2H3,(H,34,35)(H2,19,20
    ,21)(H2,28,29,30)(H2,31,3
    2,33)/t12-,13-,14-,15+,17
    ?,18+/m1/s1;
    MJHVDDPQXKRRMA-OYVLIZFGSA-N    		 Cc1ncc(c(n1)N)CN2C(SC(C2=C)CCOP(=O)(O)OP
    (=O)(O)O)[C@](CO)([C@H]([C@@H]([C@@H](CO
    P(=O)(O)O)O)O)O)O; Cc1ncc(c(n1)N)CN2C(SC
    (C2=C)CCOP(=O)(O)OP(=O)(O)O)C(CO)(C(C(C(
    COP(=O)(O)O)O)O)O)O; Cc1ncc(CN2[CH](S[CH
    ](CCO[P](O)(=O)O[P](O)(O)=O)C2=C)[C](O)(
    CO)[CH](O)[CH](O)[CH](O)CO[P](O)(O)=O)c(
    N)n1; Cc1ncc(CN2[C@@H](S[C@H](CCO[P](O)(
    =O)O[P](O)(O)=O)C2=C)[C@](O)(CO)[C@@H](O
    )[C@H](O)[C@H](O)CO[P](O)(O)=O)c(N)n1    		 2-[3-[(4-azanyl-2-methyl-pyrimidin-5-yl)methyl]-4-methylidene-2-[(2S,3S,4R,5R)-1,2,3,4,5-pentakis(oxidanyl)-6-phosphonooxy-hexan-2-yl]-1,3-thiazolidin-5-yl]ethyl phosphono hydrogen phosphate
    10624 8MM
    ZINC000030724833    		 10 C21 H41 N5 O8 InChI=1S/C21H41N5O8/c1-9(
    27)26-13-5-4-10(7-22)32-1
    9(13)33-16-11(23)6-12(24)
    17(14(16)28)34-20-15(29)1
    8(25-3)21(2,30)8-31-20/h1
    0-20,25,28-30H,4-8,22-24H
    2,1-3H3,(H,26,27)/t10-,11
    -,12+,13+,14-,15+,16+,17-
    ,18+,19+,20+,21-/m0/s1;
    RLGSXXMFPPOROB-JOYMZIHVSA-N    		 CC(=O)N[C@@H]1CC[C@H](O[C@@H]1O[C@@H]2[C
    @H](C[C@H]([C@@H]([C@H]2O)O[C@@H]3[C@@H]
    ([C@H]([C@@](CO3)(C)O)NC)O)N)N)CN; C1CC(
    OC(C1NC(C)=O)OC3C(C(OC2C(O)C(NC)C(C)(O)C
    O2)C(CC3N)N)O)CN; CN[CH]1[CH](O)[CH](OC[
    C]1(C)O)O[CH]2[CH](N)C[CH](N)[CH](O[CH]3
    O[CH](CN)CC[CH]3NC(C)=O)[CH]2O; CC(=O)NC
    1CCC(OC1OC2C(CC(C(C2O)OC3C(C(C(CO3)(C)O)
    NC)O)N)N)CN; CN[C@@H]1[C@@H](O)[C@H](OC[
    C@]1(C)O)O[C@H]2[C@H](N)C[C@H](N)[C@@H](
    O[C@H]3O[C@H](CN)CC[C@H]3NC(C)=O)[C@@H]2
    O    		 (1R,2S,3S,4R,6S)-4,6-diamino-3-{[3-deoxy-4-C-methyl-3-(methylamino)-beta-L-arabinopyranosyl]oxy}-2-hydroxycyclohexyl 2-(acetylamino)-6-amino-2,3,4,6-tetradeoxy-alpha-D-erythro-hexopyranoside;
    N2'-acetylgentamicin C1A
    10625 8MN
    ZINC000000150878    		 1 C8 H9 Cl N2 O S InChI=1S/C8H9ClN2OS/c9-6-
    1-3-7(4-2-6)13-5-8(12)11-
    10/h1-4H,5,10H2,(H,11,12);
    SXJWSRUPDZKESM-UHFFFAOYSA-N    		 c1cc(ccc1SCC(=O)NN)Cl; NNC(=O)CSc1ccc(Cl
    )cc1    		 2-(4-chlorophenyl)sulfanylethanehydrazide
    10626 8MO
    CHEMBL416
    DB00553
    ZINC000002548959    		 4 C12 H8 O4 InChI=1S/C12H8O4/c1-14-12
    -10-8(4-5-15-10)6-7-2-3-9
    (13)16-11(7)12/h2-6H,1H3;
    QXKHYNVANLEOEG-UHFFFAOYSA-N    		 O=C3Oc2c(OC)c1occc1cc2C=C3; COc1c2occc2c
    c3C=CC(=O)Oc13; COc1c2c(cco2)cc3c1OC(=O)
    C=C3    		 METHOXSALEN;
    9-METHOXY-7H-FURO[3,2-G][1]BENZOPYRAN-7-ONE
    10627 8MP 2 C10 H20 N2 O4 InChI=1S/C10H20N2O4/c1-2-
    3-8(14)12-6-4-11-5-7(13)1
    0(16)9(6)15/h6-7,9-11,13,
    15-16H,2-5H2,1H3,(H,12,14
    )/t6-,7-,9+,10+/m0/s1;
    SWEITPYHDWSHKI-AKEJEFCPSA-N    		 C(C(NC1CNCC(C(C1O)O)O)=O)CC; CCCC(=O)N[C
    @H]1CNC[C@H](O)[C@@H](O)[C@@H]1O; CCCC(=
    O)N[CH]1CNC[CH](O)[CH](O)[CH]1O; CCCC(=O
    )N[C@H]1CNC[C@@H]([C@H]([C@@H]1O)O)O; CC
    CC(=O)NC1CNCC(C(C1O)O)O    		 N-[(3S,4R,5R,6S)-4,5,6-trihydroxyazepan-3-yl]butanamide
    10628 8MQ 1 C17 H22 N2 O InChI=1S/C17H22N2O/c1-13(
    19-10-6-2-3-7-11-19)17(20
    )15-12-18-16-9-5-4-8-14(1
    5)16/h4-5,8-9,12-13,18H,2
    -3,6-7,10-11H2,1H3;
    OLYBVEMMSRDXDJ-UHFFFAOYSA-N    		 CC(C(=O)c1c[nH]c2c1cccc2)N3CCCCCC3; CC(N
    1CCCCCC1)C(=O)c2c[nH]c3ccccc23    		 2-(azepan-1-yl)-1-(1~{H}-indol-3-yl)propan-1-one
    10629 8MR
    DB07285
    ZINC000035335334    		 2 C11 H12 F2 O5 S InChI=1S/C11H12F2O5S/c1-1
    8-7-2-4-8(5-3-7)19(16,17)
    9(11(12)13)6-10(14)15/h2-
    5,9,11H,6H2,1H3,(H,14,15)
    /t9-/m1/s1;
    OBQLOVWIRUXBAW-SECBINFHSA-N    		 FC(F)C(S(=O)(=O)c1ccc(OC)cc1)CC(=O)O; CO
    c1ccc(cc1)S(=O)(=O)C(CC(=O)O)C(F)F; COc1
    ccc(cc1)[S](=O)(=O)[CH](CC(O)=O)C(F)F; C
    Oc1ccc(cc1)S(=O)(=O)[C@H](CC(=O)O)C(F)F;
    COc1ccc(cc1)[S](=O)(=O)[C@H](CC(O)=O)C(
    F)F    		 (3R)-4,4-DIFLUORO-3-[(4-METHOXYPHENYL)SULFONYL]BUTANOIC ACID
    10630 8MS 1 C19 H36 N4 O4 InChI=1S/C19H36N4O4/c1-2-
    3-4-5-11-25-13-15-27-16-1
    4-26-12-10-21-19(24)17-6-
    8-18(9-7-17)22-23-20/h6-9
    ,19,21-24H,2-5,10-16,20H2
    ,1H3/t19-/m1/s1;
    LFWZOPMQWFRAFE-LJQANCHMSA-N    		 CCCCCCOCCOCCOCCNC(c1ccc(cc1)NNN)O; CCCCC
    COCCOCCOCCN[CH](O)c1ccc(NNN)cc1; CCCCCCO
    CCOCCOCCN[C@@H](c1ccc(cc1)NNN)O; CCCCCCO
    CCOCCOCCN[C@H](O)c1ccc(NNN)cc1    		 (R)-[4-(2-azanylhydrazinyl)phenyl]-[2-[2-(2-hexoxyethoxy)ethoxy]ethylamino]methanol
    10631 8MT
    ZINC000001001353    		 1 C5 H4 Br2 N2 O S InChI=1S/C5H4Br2N2OS/c6-2
    -1-3(5(10)9-8)11-4(2)7/h1
    H,8H2,(H,9,10);
    XYZOOBRFZARVRB-UHFFFAOYSA-N    		 NNC(=O)c1sc(Br)c(Br)c1; c1c(c(sc1C(=O)NN
    )Br)Br    		 4,5-bis(bromanyl)thiophene-2-carbohydrazide
    10632 8MU 2 C24 H25 N5 O2 InChI=1S/C24H25N5O2/c1-3-
    20-18(23(26)29-24(27)28-2
    0)9-4-14(2)17-10-19(22-21
    (11-17)30-13-31-22)16-7-5
    -15(12-25)6-8-16/h5-8,10-
    11,14H,3,12-13,25H2,1-2H3
    ,(H4,26,27,28,29)/t14-/m1
    /s1;
    IIAMZXQFRCVQRC-CQSZACIVSA-N    		 CCc1c(c(nc(n1)N)N)C#C[C@@H](C)c2cc(c3c(c
    2)OCO3)c4ccc(cc4)CN; CCc1nc(N)nc(N)c1C#C
    [C@@H](C)c2cc3OCOc3c(c2)c4ccc(CN)cc4; CC
    c1nc(N)nc(N)c1C#CC(C)c1cc2OCOc2c(c1)c1cc
    c(CN)cc1; CCc1c(c(nc(n1)N)N)C#CC(C)c2cc(
    c3c(c2)OCO3)c4ccc(cc4)CN; CCc1nc(N)nc(N)
    c1C#C[CH](C)c2cc3OCOc3c(c2)c4ccc(CN)cc4    		 5-[(3S)-3-{7-[4-(aminomethyl)phenyl]-2H-1,3-benzodioxol-5-yl}but-1-yn-1-yl]-6-ethylpyrimidine-2,4-diamine
    10633 8MV
    ZINC000000047425    		 1 C8 H8 O4 InChI=1S/C8H8O4/c1-6(10)1
    1-5-8-3-2-7(4-9)12-8/h2-4
    H,5H2,1H3;
    QAVITTVTXPZTSE-UHFFFAOYSA-N    		 CC(=O)OCc1oc(C=O)cc1; CC(=O)OCc1ccc(o1)C
    =O; C(c1ccc(COC(C)=O)o1)=O    		 (5-formylfuran-2-yl)methyl acetate
    10634 8MW
    ZINC000012505640    		 1 C12 H12 N2 O2 S InChI=1S/C12H12N2O2S/c1-5
    -8-6(2)13-10(7-3-4-7)14-1
    1(8)17-9(5)12(15)16/h7H,3
    -4H2,1-2H3,(H,15,16);
    SQXQFDZJONADBV-UHFFFAOYSA-N    		 Cc1nc(nc2sc(C(O)=O)c(C)c12)C3CC3; Cc1c2c
    (nc(nc2sc1C(=O)O)C3CC3)C    		 2-cyclopropyl-4,5-dimethyl-thieno[2,3-d]pyrimidine-6-carboxylic acid
    10635 8MX
    ZINC000033815244    		 1 C21 H24 F N3 O3 InChI=1S/C21H24FN3O3/c1-1
    1-18-14(20(26)15(21(27)28
    )9-25(18)13-4-5-13)7-16(2
    2)19(11)24-8-12-3-2-6-23-
    17(12)10-24/h7,9,12-13,17
    ,23H,2-6,8,10H2,1H3,(H,27
    ,28)/t12-,17+/m0/s1;
    LBIDHBYCTAZWKZ-YVEFUNNKSA-N    		 Cc1c(c(cc2c1N(C=C(C2=O)C(O)=O)C3CC3)F)N4
    CC5C(C4)CCCN5; Cc1c2c(cc(c1N3CC4CCCNC4C3
    )F)C(=O)C(=CN2C5CC5)C(=O)O; Cc1c(N2C[CH]
    3CCCN[CH]3C2)c(F)cc4C(=O)C(=CN(C5CC5)c14
    )C(O)=O; Cc1c2c(cc(c1N3C[C@@H]4CCCN[C@@H
    ]4C3)F)C(=O)C(=CN2C5CC5)C(=O)O; Cc1c(N2C
    [C@@H]3CCCN[C@@H]3C2)c(F)cc4C(=O)C(=CN(C
    5CC5)c14)C(O)=O    		 1-cyclopropyl-6-fluoro-8-methyl-7-[(4aS,7aS)-octahydro-6H-pyrrolo[3,4-b]pyridin-6-yl]-4-oxo-1,4-dihydroquinoline-3-carboxylic acid;
    8-methyl-moxifloxacin
    10636 8MY
    CHEMBL4072814    		 1 C15 H13 N7 O InChI=1S/C15H13N7O/c16-8-
    10-1-3-11(4-2-10)18-15-19
    -13(17)7-14(20-15)22-6-5-
    12(9-23)21-22/h1-7,23H,9H
    2,(H3,17,18,19,20);
    NMBKNACBCUDEER-UHFFFAOYSA-N    		 c3(nc(Nc1ccc(C#N)cc1)nc(n2ccc(CO)n2)c3)N
    ; c1cc(ccc1C#N)Nc2nc(cc(n2)n3ccc(n3)CO)N
    ; Nc1cc(nc(Nc2ccc(cc2)C#N)n1)n3ccc(CO)n3    		 4-({4-amino-6-[3-(hydroxymethyl)-1H-pyrazol-1-yl]pyrimidin-2-yl}amino)benzonitrile
    10637 8MZ 1 C10 H8 N4 O S InChI=1S/C10H8N4OS/c11-9-
    12-8(4-16-9)5-1-2-6-7(3-5
    )14-10(15)13-6/h1-4H,(H2,
    11,12)(H2,13,14,15);
    GQXIAVAXNQYTNM-UHFFFAOYSA-N    		 Nc1scc(n1)c2ccc3NC(=O)Nc3c2; c1cc2c(cc1c
    3csc(n3)N)NC(=O)N2    		 5-(2-azanyl-1,3-thiazol-4-yl)-1,3-dihydrobenzimidazol-2-one
    10638 8N0
    ZINC000000157191    		 1 C5 H4 Br N O InChI=1S/C5H4BrNO/c6-5-4(
    8)2-1-3-7-5/h1-3,8H;
    YKHQFTANTNMYPP-UHFFFAOYSA-N    		 c1cc(c(nc1)Br)O; Oc1cccnc1Br 2-bromanylpyridin-3-ol
    10639 8N1
    ZINC000584905508    		 8 C24 H30 Cl N3 O5 InChI=1S/C24H30ClN3O5/c1-
    13(2)14-6-5-7-15(10-14)24
    (3,4)28-23(32)26-16-8-9-1
    7(25)18(11-16)27-22-21(31
    )20(30)19(12-29)33-22/h5-
    11,19-22,27,29-31H,1,12H2
    ,2-4H3,(H2,26,28,32)/t19-
    ,20+,21-,22-/m1/s1;
    RGENKIJBZZZCQP-CIAFKFPVSA-N    		 c1(cccc(c1)\C(=C)C)C(C)(C)NC(Nc2ccc(c(c2
    )NC3OC(C(C3O)O)CO)Cl)=O; CC(=C)c1cccc(c1
    )C(C)(C)NC(=O)Nc2ccc(Cl)c(N[C@@H]3O[C@H]
    (CO)[C@H](O)[C@H]3O)c2; CC(=C)c1cccc(c1)
    C(C)(C)NC(=O)Nc2ccc(Cl)c(N[CH]3O[CH](CO)
    [CH](O)[CH]3O)c2; CC(=C)c1cccc(c1)C(C)(C
    )NC(=O)Nc2ccc(c(c2)NC3C(C(C(O3)CO)O)O)Cl
    ; CC(=C)c1cccc(c1)C(C)(C)NC(=O)Nc2ccc(c(
    c2)N[C@H]3[C@@H]([C@H]([C@H](O3)CO)O)O)C
    l    		 N-{2-chloro-5-[({2-[3-(prop-1-en-2-yl)phenyl]propan-2-yl}carbamoyl)amino]phenyl}-beta-D-xylofuranosylamine
    10640 8N2
    ZINC000000153647    		 1 C11 H12 O4 InChI=1S/C11H12O4/c1-14-9
    -5-3-4-8(11(9)15-2)6-7-10
    (12)13/h3-7H,1-2H3,(H,12,
    13)/b7-6+;
    QAXPUWGAGVERSJ-VOTSOKGWSA-N    		 COc1cccc(c1OC)C=CC(=O)O; COc1cccc(c1OC)/
    C=C/C(=O)O; COc1cccc(C=CC(O)=O)c1OC; COc
    1cccc(\C=C\C(O)=O)c1OC    		 (~{E})-3-(2,3-dimethoxyphenyl)prop-2-enoic acid
    10641 8N3 1 C15 H23 N3 O3 InChI=1S/C15H23N3O3/c1-10
    (2)7-13(14(19)18-21)17-15
    (20)16-9-12-6-4-5-11(3)8-
    12/h4-6,8,10,13,21H,7,9H2
    ,1-3H3,(H,18,19)(H2,16,17
    ,20)/t13-/m1/s1;
    XSZYRFNGBBJUNJ-CYBMUJFWSA-N    		 CC(C)C[CH](NC(=O)NCc1cccc(C)c1)C(=O)NO;
    Cc1cccc(c1)CNC(=O)NC(CC(C)C)C(=O)NO; Cc1
    cccc(c1)CNC(=O)N[C@H](CC(C)C)C(=O)NO; CC
    (C)C[C@@H](NC(=O)NCc1cccc(C)c1)C(=O)NO    		 (2R)-4-methyl-2-[(3-methylphenyl)methylcarbamoylamino]-N-oxidanyl-pentanamide
    10642 8N4
    ZINC000621476123    		 6 C27 H26 F3 N3 O4 InChI=1S/C27H26F3N3O4/c28
    -27(29,30)37-21-10-4-8-20
    (16-21)32-24-15-18(26(35)
    36)12-13-22(24)33-25(34)2
    3-11-5-9-19(31-23)14-17-6
    -2-1-3-7-17/h4-5,8-13,15-
    17,32H,1-3,6-7,14H2,(H,33
    ,34)(H,35,36);
    OQQHKPTYNRWLGC-UHFFFAOYSA-N    		 c1cc(cc(c1)OC(F)(F)F)Nc2cc(ccc2NC(=O)c3c
    ccc(n3)CC4CCCCC4)C(=O)O; C1CC(CCC1)Cc2cc
    cc(n2)C(Nc3c(cc(C(O)=O)cc3)Nc4cccc(c4)OC
    (F)(F)F)=O; OC(=O)c1ccc(NC(=O)c2cccc(CC3
    CCCCC3)n2)c(Nc4cccc(OC(F)(F)F)c4)c1    		 4-{[6-(cyclohexylmethyl)pyridine-2-carbonyl]amino}-3-{[3-(trifluoromethoxy)phenyl]amino}benzoic acid
    10643 8N5
    ZINC000000338756    		 1 C10 H8 N2 O S InChI=1S/C10H8N2OS/c13-10
    -9-8(11-12-10)7-4-2-1-3-6
    (7)5-14-9/h1-4H,5H2,(H2,1
    1,12,13);
    BFCDYINZMSUEHZ-UHFFFAOYSA-N    		 c1ccc2c(c1)CSC3=C2NNC3=O; O=C1NNC2=C1SCc
    3ccccc23    		 2,5-dihydro-1~{H}-isothiochromeno[4,3-c]pyrazol-3-one
    10644 8N6
    ZINC000000968326    		 1 C19 H20 N2 O3 S InChI=1S/C19H20N2O3S/c1-2
    -13-3-6-15(20-12-13)9-10-
    24-16-7-4-14(5-8-16)11-17
    -18(22)21-19(23)25-17/h3-
    8,12,17H,2,9-11H2,1H3,(H,
    21,22,23)/t17-/m0/s1;
    HYAFETHFCAUJAY-KRWDZBQOSA-N    		 CCc1ccc(nc1)CCOc2ccc(cc2)C[C@H]3C(=O)NC(
    =O)S3; CCc1ccc(CCOc2ccc(C[C@@H]3SC(=O)NC
    3=O)cc2)nc1; CCc1ccc(nc1)CCOc2ccc(cc2)CC
    3C(=O)NC(=O)S3; CCc1ccc(CCOc2ccc(C[CH]3S
    C(=O)NC3=O)cc2)nc1    		 (5S)-5-[[4-[2-(5-ethylpyridin-2-yl)ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione;
    Pioglitazone
    10645 8N7 2 C25 H30 N6 O3 InChI=1S/C25H30N6O3/c32-2
    5(22-8-4-7-19(26-22)15-17
    -5-2-1-3-6-17)27-21-10-9-
    18(24-28-30-31-29-24)16-2
    3(21)34-20-11-13-33-14-12
    -20/h4,7-10,16-17,20H,1-3
    ,5-6,11-15H2,(H,27,32)(H,
    28,29,30,31);
    TYBWDMQVDBFQCS-UHFFFAOYSA-N    		 c1cc(nc(c1)C(=O)Nc2ccc(cc2OC3CCOCC3)c4[n
    H]nnn4)CC5CCCCC5; C(c4nc(C(Nc1c(cc(cc1)c
    2nnnn2)OC3CCOCC3)=O)ccc4)C5CCCCC5; O=C(N
    c1ccc(cc1OC2CCOCC2)c3[nH]nnn3)c4cccc(CC5
    CCCCC5)n4    		 6-(cyclohexylmethyl)-N-{2-[(oxan-4-yl)oxy]-4-(1H-tetrazol-5-yl)phenyl}pyridine-2-carboxamide
    10646 8N8
    ZINC000004109049    		 1 C5 H2 Br2 O2 S InChI=1S/C5H2Br2O2S/c6-2-
    1-10-4(3(2)7)5(8)9/h1H,(H
    ,8,9);
    VMFBMYZXQCTXAV-UHFFFAOYSA-N    		 c1c(c(c(s1)C(=O)O)Br)Br; OC(=O)c1scc(Br)
    c1Br    		 3,4-bis(bromanyl)thiophene-2-carboxylic acid
    10647 8N9
    ZINC000103558024    		 1 C14 H22 N4 O9 P2 S InChI=1S/C14H22N4O9P2S/c1
    -8-12(3-4-26-29(24,25)27-
    28(21,22)23)30-14(11(20)7
    -19)18(8)6-10-5-16-9(2)17
    -13(10)15/h5,19-20H,3-4,6
    -7H2,1-2H3,(H,24,25)(H2,1
    5,16,17)(H2,21,22,23)/b14
    -11+;
    LXZUEFPJZTWGEL-SDNWHVSQSA-N    		 Cc1ncc(c(n1)N)CN\2C(=C(S/C2=C(\CO)/O)CCO
    P(=O)(O)OP(=O)(O)O)C; Cc1ncc(CN2C(=C(CCO
    [P](O)(=O)O[P](O)(O)=O)SC2=C(O)CO)C)c(N)
    n1; Cc1ncc(c(n1)N)CN2C(=C(SC2=C(CO)O)CCO
    P(=O)(O)OP(=O)(O)O)C; Cc1ncc(CN\2C(=C(CC
    O[P](O)(=O)O[P](O)(O)=O)SC\2=C(O)\CO)C)c
    (N)n1    		 2-[(2E)-3-[(4-azanyl-2-methyl-pyrimidin-5-yl)methyl]-2-[1,2-bis(oxidanyl)ethylidene]-4-methyl-1,3-thiazol-5-yl]ethyl phosphono hydrogen phosphate;
    (E)-2(3-((4-amino-2-methylpyrimidin-5-yl)methyl)-2-(1,2-dihydroxyethylidene)-4-methyl-2,3-dihydrothiazol-5-yl)ethyl trihydrogen diphosphate
    10648 8NA 6 C21 H27 N7 O14 P2 InChI=1S/C21H27N7O14P2/c2
    2-17-12-19(25-7-24-17)28(
    8-26-12)21-16(32)14(30)11
    (41-21)6-39-44(36,37)42-4
    3(34,35)38-5-10-13(29)15(
    31)20(40-10)27-3-1-2-9(4-
    27)18(23)33/h1-4,7-8,10-1
    1,13-16,20-21,29-32H,5-6H
    2,(H5-,22,23,24,25,33,34,
    35,36,37)/t10-,11-,13-,14
    -,15-,16-,20+,21-/m1/s1;
    BAWFJGJZGIEFAR-OPDHFMQKSA-N    		 c1cc(c[n+](c1)C2C(C(C(O2)COP(=O)([O-])OP
    (=O)(O)OCC3C(C(C(O3)n4cnc5c4ncnc5N)O)O)O
    )O)C(=O)N; NC(=O)c1ccc[n+](c1)[C@H]2O[C@
    H](CO[P]([O-])(=O)O[P](O)(=O)OC[C@H]3O[C
    @H]([C@H](O)[C@@H]3O)n4cnc5c(N)ncnc45)[C
    @@H](O)[C@H]2O; NC(=O)c1ccc[n+](c1)[CH]2
    O[CH](CO[P]([O-])(=O)O[P](O)(=O)OC[CH]3O
    [CH]([CH](O)[CH]3O)n4cnc5c(N)ncnc45)[CH]
    (O)[CH]2O; c1cc(c[n+](c1)[C@@H]2[C@@H]([
    C@@H]([C@H](O2)COP(=O)([O-])OP(=O)(O)OC[
    C@@H]3[C@H]([C@H]([C@@H](O3)n4cnc5c4ncnc
    5N)O)O)O)O)C(=O)N    		 alpha-Diphosphopyridine nucleotide;
    alpha-NAD
    10649 8NB
    CHEMBL4094048
    ZINC000000133498    		 2 C9 H10 Cl N O2 InChI=1S/C9H10ClNO2/c1-6(
    12)11-7-3-4-9(13-2)8(10)5
    -7/h3-5H,1-2H3,(H,11,12);
    WNOVNNUWOUKIOL-UHFFFAOYSA-N    		 CC(=O)Nc1ccc(c(c1)Cl)OC; COc1ccc(NC(C)=O
    )cc1Cl    		 ~{N}-(3-chloranyl-4-methoxy-phenyl)ethanamide
    10650 8NC
    CHEMBL1222019
    ZINC000058592086    		 1 C25 H24 F2 N4 O6 S InChI=1S/C25H24F2N4O6S/c1
    -37-22-9-6-15(11-20(22)27
    )28-24(33)17-13-30(38(2,3
    5)36)14-18(17)25(34)29-21
    -8-7-16(12-19(21)26)31-10
    -4-3-5-23(31)32/h3-12,17-
    18H,13-14H2,1-2H3,(H,28,3
    3)(H,29,34)/t17-,18-/m0/s
    1;
    JORQWQCWRYRBEL-ROUUACIJSA-N    		 COc1ccc(cc1F)NC(=O)[C@H]2C[N@@](C[C@@H]2
    C(=O)Nc3ccc(cc3F)N4C=CC=CC4=O)S(=O)(=O)C
    ; COc1ccc(NC(=O)[CH]2CN(C[CH]2C(=O)Nc3cc
    c(cc3F)N4C=CC=CC4=O)[S](C)(=O)=O)cc1F; C
    Oc1ccc(NC(=O)[C@H]2CN(C[C@@H]2C(=O)Nc3cc
    c(cc3F)N4C=CC=CC4=O)[S](C)(=O)=O)cc1F; O
    =C(Nc2ccc(N1C=CC=CC1=O)cc2F)C4C(C(=O)Nc3
    ccc(OC)c(F)c3)CN(S(=O)(=O)C)C4; COc1ccc(
    cc1F)NC(=O)C2CN(CC2C(=O)Nc3ccc(cc3F)N4C=
    CC=CC4=O)S(=O)(=O)C    		 (3R,4R)-1-METHANESULFONYL-PYRROLIDINE-3,4--DICARBOXYLIC ACID 3-[(3-FLUORO-4-METHOXY-PHENYL)-AMIDE] 4-{[2-FLUORO-4-(2-OXO-2H-PYRIDIN-1-YL)-PHENYL]-AMIDE}
    10651 8ND 2 C37 H73 N O5 InChI=1S/C37H73NO5/c1-3-5
    -7-9-11-13-15-17-19-21-23
    -25-27-29-36(39)42-34-35(
    33-41-32-31-38)43-37(40)3
    0-28-26-24-22-20-18-16-14
    -12-10-8-6-4-2/h35H,3-34,
    38H2,1-2H3/t35-/m0/s1;
    UWTLPHGXKLBELN-DHUJRADRSA-N    		 CCCCCCCCCCCCCCCC(=O)OCC(COCCN)OC(=O)CCCC
    CCCCCCCCCCC; C(COCCN)(COC(CCCCCCCCCCCCCC
    C)=O)OC(=O)CCCCCCCCCCCCCCC; CCCCCCCCCCCC
    CCCC(=O)OC[C@H](COCCN)OC(=O)CCCCCCCCCCCC
    CCC; CCCCCCCCCCCCCCCC(=O)OC[CH](COCCN)OC
    (=O)CCCCCCCCCCCCCCC    		 (2S)-3-(2-aminoethoxy)propane-1,2-diyl dihexadecanoate
    10652 8NE 2 C8 H8 F3 N2 InChI=1S/C8H7F3N2/c9-8(10
    ,11)6-3-1-5(2-4-6)7(12)13
    /h1-4H,(H3,12,13)/p+1;
    XFLGYXVBXUAGQV-UHFFFAOYSA-O    		 c1cc(ccc1C(=[NH2+])N)C(F)(F)F; NC(=[NH2+
    ])c1ccc(cc1)C(F)(F)F    		 [azanyl-[4-(trifluoromethyl)phenyl]methylidene]azanium
    10653 8NF
    CHEMBL4860378
    ZINC000003881104    		 2 C7 H10 N2 InChI=1S/C7H10N2/c1-5-3-6
    (2)9-4-7(5)8/h3-4H,8H2,1-
    2H3;
    SHSQTJRJQHPJRQ-UHFFFAOYSA-N    		 Cc1cc(C)c(N)cn1; Cc1cc(ncc1N)C 5-amino-2,4-dimethylpyridine
    10654 8NG
    CHEMBL3987016
    ZINC000146486516    		 3 C22 H19 F2 N3 O4 S InChI=1S/C22H19F2N3O4S/c1
    -3-32(29,30)26-14-5-7-19(
    31-20-6-4-13(23)10-18(20)
    24)16(11-14)17-12-27(2)22
    (28)21-15(17)8-9-25-21/h4
    -12,25-26H,3H2,1-2H3;
    RDONXGFGWSSFMY-UHFFFAOYSA-N    		 CC[S](=O)(=O)Nc1ccc(Oc2ccc(F)cc2F)c(c1)C
    3=CN(C)C(=O)c4[nH]ccc34; c1cc(c(cc1F)F)O
    c2c(cc(cc2)NS(CC)(=O)=O)C4=CN(C)C(c3c4cc
    n3)=O; CCS(=O)(=O)Nc1ccc(c(c1)C2=CN(C(=O
    )c3c2cc[nH]3)C)Oc4ccc(cc4F)F    		 N-[4-(2,4-difluorophenoxy)-3-(6-methyl-7-oxo-6,7-dihydro-1H-pyrrolo[2,3-c]pyridin-4-yl)phenyl]ethanesulfonamide
    10655 8NH
    CHEMBL229264
    DB07286
    ZINC000003938678    		 1 C14 H12 Cl N3 O3 InChI=1S/C14H12ClN3O3/c1-
    7-9(3-2-8(6-16)11(7)15)18
    -13(20)12-10(19)4-5-17(12
    )14(18)21/h2-3,10,12,19H,
    4-5H2,1H3/t10-,12+/m1/s1;
    KEJORAMIZFOODM-PWSUYJOCSA-N    		 Cc1c(Cl)c(ccc1N2C(=O)[CH]3[CH](O)CCN3C2=
    O)C#N; Cc1c(Cl)c(ccc1N2C(=O)[C@@H]3[C@H]
    (O)CCN3C2=O)C#N; Cc1c(ccc(c1Cl)C#N)N2C(=
    O)[C@@H]3[C@@H](CCN3C2=O)O; Cc1c(ccc(c1C
    l)C#N)N2C(=O)C3C(CCN3C2=O)O; N#Cc1ccc(c(
    c1Cl)C)N2C(=O)C3N(C2=O)CCC3O    		 2-CHLORO-4-[(7R,7AS)-7-HYDROXY-1,3-DIOXOTETRAHYDRO-1H-PYRROLO[1,2-C]IMIDAZOL-2(3H)-YL]-3-METHYLBENZONITRILE
    10656 8NI 0 C10 H16 N5 O8 P InChI=1S/C10H16N5O8P/c11-
    10-14-8(7(12-3-16)9(18)15
    -10)13-6-1-4(17)5(23-6)2-
    22-24(19,20)21/h3-7,17H,1
    -2H2,(H,12,16)(H2,19,20,2
    1)(H3,11,13,14,15,18)/t4-
    ,5+,6+,7-/m0/s1;
    WCQYTGCUHURFQH-WNJXEPBRSA-N    		 C1C(C(OC1NC2=NC(=NC(=O)C2NC=O)N)COP(=O)(
    O)O)O; C1[C@@H]([C@H](O[C@H]1NC2=NC(=NC(
    =O)C2NC=O)N)COP(=O)(O)O)O; NC1=NC(=O)[C@
    @H](NC=O)C(=N1)N[C@H]2C[C@H](O)[C@@H](CO
    [P](O)(O)=O)O2; NC1=NC(=O)[CH](NC=O)C(=N
    1)N[CH]2C[CH](O)[CH](CO[P](O)(O)=O)O2; O
    =P(O)(O)OCC1OC(NC2=NC(N)=NC(=O)C2NC=O)CC
    1O    		 N-[(5S)-2-amino-5-formamido-6-oxo-5,6-dihydropyrimidin-4-yl]-2-deoxy-5-O-phosphono-beta-D-erythro-pentofuranosylamine
    10657 8NJ
    CHEMBL3980983
    ZINC000146384606    		 1 C20 H16 N2 O2 InChI=1S/C20H16N2O2/c1-22
    -13-17(16-11-12-21-19(16)
    20(22)23)15-9-5-6-10-18(1
    5)24-14-7-3-2-4-8-14/h2-1
    3,21H,1H3;
    NUAFIMXCNWRSMX-UHFFFAOYSA-N    		 CN1C=C(c2cc[nH]c2C1=O)c3ccccc3Oc4ccccc4;
    c1cccc(c1)Oc2ccccc2C=4c3ccnc3C(N(C=4)C)
    =O; CN1C=C(c2ccccc2Oc3ccccc3)c4cc[nH]c4C
    1=O    		 6-methyl-4-(2-phenoxyphenyl)-1,6-dihydro-7H-pyrrolo[2,3-c]pyridin-7-one
    10658 8NK
    ZINC000015521877    		 6 C11 H18 N5 O11 P2 InChI=1S/C11H17N5O11P2/c1
    -15-3-16(8-5(15)9(19)14-1
    1(12)13-8)10-7(18)6(17)4(
    26-10)2-25-29(23,24)27-28
    (20,21)22/h3-4,6-7,10,17-
    18H,2H2,1H3,(H5-,12,13,14
    ,19,20,21,22,23,24)/p+1/t
    4-,6-,7-,10-/m1/s1;
    SBASPRRECYVBRF-KQYNXXCUSA-O    		 C[n+]1cn(c2c1C(=O)NC(=N2)N)C3C(C(C(O3)CO
    P(=O)(O)OP(=O)(O)O)O)O; C[n+]1cn(c2c1C(=
    O)NC(=N2)N)[C@H]3[C@@H]([C@@H]([C@H](O3)
    COP(=O)(O)OP(=O)(O)O)O)O; C[n+]1cn([CH]2
    O[CH](CO[P](O)(=O)O[P](O)(O)=O)[CH](O)[C
    H]2O)c3N=C(N)NC(=O)c13; C[n+]1cn([C@@H]2
    O[C@H](CO[P](O)(=O)O[P](O)(O)=O)[C@@H](O
    )[C@H]2O)c3N=C(N)NC(=O)c13    		 7-methylguanosine 5'-diphosphate
    10659 8NL 6 C23 H22 Cl F3 O2 InChI=1S/C23H22ClF3O2/c1-
    14-16(10-7-11-17(14)15-8-
    5-4-6-9-15)13-29-21(28)20
    -18(22(20,2)3)12-19(24)23
    (25,26)27/h4-12,18,20H,13
    H2,1-3H3/t18-,20+/m0/s1;
    OMFRMAHOUUJSGP-AZUAARDMSA-N    		 Cc1c(COC(=O)[CH]2[CH](C=C(Cl)C(F)(F)F)C2
    (C)C)cccc1c3ccccc3; Cc1c(COC(=O)[C@H]2[C
    @H](\C=C(/Cl)C(F)(F)F)C2(C)C)cccc1c3cccc
    c3; Cc1c(cccc1c2ccccc2)COC(=O)[C@H]3C(C3
    (C)C)/C=C(\C(F)(F)F)/Cl; Cc1c(cccc1c2ccc
    cc2)COC(=O)C3C(C3(C)C)C=C(C(F)(F)F)Cl    		 (2-methyl-3-phenyl-phenyl)methyl (1~{S})-3-[(~{E})-2-chloranyl-3,3,3-tris(fluoranyl)prop-1-enyl]-2,2-dimethyl-cyclopropane-1-carboxylate
    10660 8NM
    CHEMBL3970220    		 2 C21 H19 N3 O4 S InChI=1S/C21H19N3O4S/c1-2
    4-13-18(16-10-11-22-20(16
    )21(24)25)17-12-14(23-29(
    2,26)27)8-9-19(17)28-15-6
    -4-3-5-7-15/h3-13,22-23H,
    1-2H3;
    JEALBKSAOZOBET-UHFFFAOYSA-N    		 c1cc(c(cc1NS(C)(=O)=O)C3=CN(C)C(c2c3ccn2
    )=O)Oc4ccccc4; CN1C=C(c2cc[nH]c2C1=O)c3c
    c(N[S](C)(=O)=O)ccc3Oc4ccccc4; CN1C=C(c2
    cc[nH]c2C1=O)c3cc(ccc3Oc4ccccc4)NS(=O)(=
    O)C    		 N-[3-(6-methyl-7-oxo-6,7-dihydro-1H-pyrrolo[2,3-c]pyridin-4-yl)-4-phenoxyphenyl]methanesulfonamide
    10661 8NN
    CHEMBL2419266
    ZINC000096910827    		 5 C21 H16 Cl N3 O4 InChI=1S/C21H16ClN3O4/c22
    -19-14-7-2-1-6-13(14)18(2
    6)17(25-19)20(27)24-16(21
    (28)29)9-11-10-23-15-8-4-
    3-5-12(11)15/h1-8,10,16,2
    3,26H,9H2,(H,24,27)(H,28,
    29)/t16-/m0/s1;
    PVDFWPDMZYPBMH-INIZCTEOSA-N    		 c1ccc2c(c1)c(c(nc2Cl)C(=O)N[C@@H](Cc3c[n
    H]c4c3cccc4)C(=O)O)O; c1ccc2c(c1)c(c(nc2
    Cl)C(=O)NC(Cc3c[nH]c4c3cccc4)C(=O)O)O; O
    C(=O)[CH](Cc1c[nH]c2ccccc12)NC(=O)c3nc(C
    l)c4ccccc4c3O; OC(=O)[C@H](Cc1c[nH]c2ccc
    cc12)NC(=O)c3nc(Cl)c4ccccc4c3O    		 (1-chloro-4-hydroxyisoquinoline-3-carbonyl)-L-tryptophan
    10662 8NO
    CHEMBL2152613
    ZINC000095578829    		 1 C21 H20 N2 O2 InChI=1S/C21H20N2O2/c22-2
    1(24)19-11-4-5-12-20(19)2
    3-17-9-6-10-18(15-17)25-1
    4-13-16-7-2-1-3-8-16/h1-1
    2,15,23H,13-14H2,(H2,22,2
    4);
    VVRUXFPJOVUDCV-UHFFFAOYSA-N    		 c1ccc(cc1)CCOc2cccc(c2)Nc3ccccc3C(=O)N;
    NC(=O)c1ccccc1Nc2cccc(OCCc3ccccc3)c2    		 2-[[3-(2-phenylethoxy)phenyl]amino]benzamide
    10663 8NP
    CHEMBL4082851    		 1 C18 H15 N O2 InChI=1S/C18H15NO2/c1-13-
    11-14(12-19-18(13)20)16-9
    -5-6-10-17(16)21-15-7-3-2
    -4-8-15/h2-12H,1H3,(H,19,
    20);
    ZQYOXBNCDYICCV-UHFFFAOYSA-N    		 c1cccc(c1)Oc2c(cccc2)C=3C=C(C(NC=3)=O)C;
    CC1=CC(=CNC1=O)c2ccccc2Oc3ccccc3    		 3-methyl-5-(2-phenoxyphenyl)pyridin-2(1H)-one
    10664 8NQ
    CHEMBL3683753
    ZINC000143934784    		 1 C21 H19 Br N6 O3 InChI=1S/C21H19BrN6O3/c22
    -16-6-3-7-17(24-16)25-21(
    31)15-9-11-8-14(11)28(15)
    18(29)10-27-13-5-2-1-4-12
    (13)19(26-27)20(23)30/h1-
    7,11,14-15H,8-10H2,(H2,23
    ,30)(H,24,25,31)/t11-,14-
    ,15+/m1/s1;
    CWZUTHDJLNZLCM-DFBGVHRSSA-N    		 c1ccc2c(c1)c(nn2CC(=O)N3[C@@H]4C[C@@H]4C
    [C@H]3C(=O)Nc5cccc(n5)Br)C(=O)N; NC(=O)c
    1nn(CC(=O)N2[C@@H]3C[C@@H]3C[C@H]2C(=O)N
    c4cccc(Br)n4)c5ccccc15; NC(=O)c1nn(CC(=O
    )N2[CH]3C[CH]3C[CH]2C(=O)Nc4cccc(Br)n4)c
    5ccccc15; c1ccc2c(c1)c(nn2CC(=O)N3C4CC4C
    C3C(=O)Nc5cccc(n5)Br)C(=O)N    		 1-[2-[(1~{R},3~{S},5~{R})-3-[(6-bromanylpyridin-2-yl)carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxidanylidene-ethyl]indazole-3-carboxamide
    10665 8NR
    CHEMBL4533652    		 1 C21 H25 N3 O3 InChI=1S/C21H25N3O3/c1-2-
    27-21(26)24-11-9-23(10-12
    -24)20(25)17-8-7-16-13-15
    -5-3-4-6-18(15)22-19(16)1
    4-17/h7-8,13-14H,2-6,9-12
    H2,1H3;
    YMYFCDFYTNCCDJ-UHFFFAOYSA-N    		 CCOC(=O)N1CCN(CC1)C(=O)c2ccc3cc4c(nc3c2)
    CCCC4; CCOC(=O)N1CCN(CC1)C(=O)c2ccc3cc4C
    CCCc4nc3c2    		 ethyl 4-(5,6,7,8-tetrahydroacridin-3-ylcarbonyl)piperazine-1-carboxylate
    10666 8NS 2 C21 H23 N3 O3 S InChI=1S/C21H23N3O3S/c1-3
    -28(26,27)15-6-7-18-16(8-
    15)17-12-23(2)21(25)20-19
    (17)14(9-22-20)11-24(18)1
    0-13-4-5-13/h6-9,12-13,22
    H,3-5,10-11H2,1-2H3;
    RZNRQDHAAUZMFW-UHFFFAOYSA-N    		 CC[S](=O)(=O)c1ccc2N(CC3CC3)Cc4c[nH]c5C(
    =O)N(C)C=C(c2c1)c45; n4c5c3C(c1c(ccc(c1)
    S(CC)(=O)=O)N(CC2CC2)Cc3c4)=CN(C)C5=O; C
    CS(=O)(=O)c1ccc2c(c1)C3=CN(C(=O)c4c3c(c[
    nH]4)CN2CC5CC5)C    		 7-(cyclopropylmethyl)-10-(ethylsulfonyl)-2-methyl-2,4,6,7-tetrahydro-3H-2,4,7-triazadibenzo[cd,f]azulen-3-one
    10667 8NT 1 C11 H21 N O4 S3 InChI=1S/C11H21NO4S3/c13-
    11(12-7-3-9-19(14,15)16)5
    -2-1-4-10-6-8-17-18-10/h1
    0H,1-9H2,(H,12,13)(H,14,1
    5,16)/t10-/m0/s1;
    SZYIEKXYLQGLFW-JTQLQIEISA-N    		 C1CSSC1CCCCC(=O)NCCCS(=O)(=O)O; C1CSS[C@
    H]1CCCCC(=O)NCCCS(=O)(=O)O; O[S](=O)(=O)
    CCCNC(=O)CCCC[C@H]1CCSS1; O[S](=O)(=O)CC
    CNC(=O)CCCC[CH]1CCSS1    		 3-[5-[(3~{S})-1,2-dithiolan-3-yl]pentanoylamino]propane-1-sulfonic acid
    10668 8NU
    CHEMBL85
    DB00734
    ZINC000000538312    		 3 C23 H27 F N4 O2 InChI=1S/C23H27FN4O2/c1-1
    5-18(23(29)28-10-3-2-4-21
    (28)25-15)9-13-27-11-7-16
    (8-12-27)22-19-6-5-17(24)
    14-20(19)30-26-22/h5-6,14
    ,16H,2-4,7-13H2,1H3;
    RAPZEAPATHNIPO-UHFFFAOYSA-N    		 CC=1N=C5CCCCN5C(C=1CCN2CCC(CC2)c4c3c(cc(
    cc3)F)on4)=O; CC1=C(CCN2CCC(CC2)c3noc4cc
    (F)ccc34)C(=O)N5CCCCC5=N1; CC1=C(C(=O)N2
    CCCCC2=N1)CCN3CCC(CC3)c4c5ccc(cc5on4)F    		 3-[2-[4-(6-fluoranyl-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-2-methyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one
    10669 8NV 1 C22 H25 N3 O3 S InChI=1S/C22H25N3O3S/c1-1
    3(2)29(27,28)16-6-7-19-17
    (8-16)18-12-24(3)22(26)21
    -20(18)15(9-23-21)11-25(1
    9)10-14-4-5-14/h6-9,12-14
    ,23H,4-5,10-11H2,1-3H3;
    AVGPVHNCVRTZSA-UHFFFAOYSA-N    		 c5c3c4c(C(N(C)C=C4c1c(ccc(c1)S(C(C)C)(=O
    )=O)N(CC2CC2)C3)=O)n5; CC(C)S(=O)(=O)c1c
    cc2c(c1)C3=CN(C(=O)c4c3c(c[nH]4)CN2CC5CC
    5)C; CC(C)[S](=O)(=O)c1ccc2N(CC3CC3)Cc4c
    [nH]c5C(=O)N(C)C=C(c2c1)c45    		 7-(cyclopropylmethyl)-2-methyl-10-[(propan-2-yl)sulfonyl]-2,4,6,7-tetrahydro-3H-2,4,7-triazadibenzo[cd,f]azulen-3-one
    10670 8NW
    ZINC000079192886    		 1 C11 H21 N O2 S2 InChI=1S/C11H21NO2S2/c13-
    8-3-7-12-11(14)5-2-1-4-10
    -6-9-15-16-10/h10,13H,1-9
    H2,(H,12,14)/t10-/m0/s1;
    QPQPASXMSHOHIW-JTQLQIEISA-N    		 OCCCNC(=O)CCCC[CH]1CCSS1; C1CSSC1CCCCC(=
    O)NCCCO; C1CSS[C@H]1CCCCC(=O)NCCCO; OCCC
    NC(=O)CCCC[C@H]1CCSS1    		 5-[(3~{S})-1,2-dithiolan-3-yl]-~{N}-(3-oxidanylpropyl)pentanamide
    10671 8NX 1 C5 H3 N5 O4 InChI=1S/C5H3N5O4/c11-3-1
    -2(8-5(12)9-3)7-4(6-1)10(
    13)14/h(H3,6,7,8,9,11,12);
    LXDVSSPKQAHSGS-UHFFFAOYSA-N    		 [O-][N+](=O)c1[nH]c2C(=O)NC(=O)Nc2n1; c1
    2c(nc([nH]1)[N+](=O)[O-])NC(=O)NC2=O    		 8-nitro-3,7-dihydro-1H-purine-2,6-dione;
    8-nitro xanthine
    10672 8NY
    CHEMBL391348
    ZINC000014983580    		 1 C7 H5 I N2 InChI=1S/C7H5IN2/c8-6-1-2
    -7-5(3-6)4-9-10-7/h1-4H,(
    H,9,10);
    CGCHCLICSHIAAM-UHFFFAOYSA-N    		 Ic1ccc2[nH]ncc2c1; c1cc2c(cc1I)cn[nH]2 5-iodanyl-1H-indazole
    10673 8NZ
    ZINC000002547984    		 1 C9 H6 Br N O2 InChI=1S/C9H6BrNO2/c10-5-
    1-2-8-6(3-5)7(4-11-8)9(12
    )13/h1-4,11H,(H,12,13);
    JVZMBSGNSAHFCY-UHFFFAOYSA-N    		 c1cc2c(cc1Br)c(c[nH]2)C(=O)O; OC(=O)c1c[
    nH]c2ccc(Br)cc12    		 5-bromanyl-1~{H}-indole-3-carboxylic acid
    10674 8O0
    CHEMBL2071359    		 2 C21 H23 Cl N2 InChI=1S/C21H23ClN2/c1-6-
    21(4)16(22)10-14-18(19(21
    )23-5)12-11-24-15-9-7-8-1
    3(17(12)15)20(14,2)3/h6-9
    ,11,14,16,18-19,24H,1,10H
    2,2-4H3/t14-,16+,18-,19+,
    21-/m0/s1;
    UGBGKUYYYCTXAK-DJNKVENRSA-N    		 C[C@@]1([C@@H](C[C@H]2[C@@H]([C@H]1[N+]#
    [C-])c3c[nH]c4c3c(ccc4)C2(C)C)Cl)C=C; CC
    1(C)[C@H]2C[C@@H](Cl)[C@](C)(C=C)[C@H]([
    N+]#[C-])[C@H]2c3c[nH]c4cccc1c34; CC1(c2
    cccc3c2c(c[nH]3)C4C1CC(C(C4[N+]#[C-])(C)
    C=C)Cl)C; CC1(C)[CH]2C[CH](Cl)[C](C)(C=C
    )[CH]([N+]#[C-])[CH]2c3c[nH]c4cccc1c34    		 Hapalindole A
    10675 8O1
    CHEMBL3907558    		 1 C20 H23 N3 O3 S InChI=1S/C20H23N3O3S/c1-3
    -27(25,26)14-6-7-18(22-11
    -13-4-5-13)16(10-14)17-12
    -23(2)20(24)19-15(17)8-9-
    21-19/h6-10,12-13,21-22H,
    3-5,11H2,1-2H3;
    ZQRYCQNBELIIBM-UHFFFAOYSA-N    		 CCS(=O)(=O)c1ccc(c(c1)C2=CN(C(=O)c3c2cc[
    nH]3)C)NCC4CC4; CC[S](=O)(=O)c1ccc(NCC2C
    C2)c(c1)C3=CN(C)C(=O)c4[nH]ccc34; c1c(c(
    ccc1S(CC)(=O)=O)NCC2CC2)C=3c4c(C(N(C=3)C
    )=O)ncc4    		 4-{2-[(cyclopropylmethyl)amino]-5-(ethylsulfonyl)phenyl}-6-methyl-1,6-dihydro-7H-pyrrolo[2,3-c]pyridin-7-one
    10676 8O3 4 C14 H16 F3 N3 O2 InChI=1S/C14H16F3N3O2/c15
    -10-6-12(17)11(16)4-8(10)
    3-9(18)5-14(22)20-2-1-19-
    13(21)7-20/h4,6,9H,1-3,5,
    7,18H2,(H,19,21)/t9-/m1/s
    1;
    SLQOQKROMQOJLJ-SECBINFHSA-N    		 c1c(c(cc(c1F)F)F)CC(CC(=O)N2CCNC(=O)C2)N
    ; C(=O)(CC(Cc1c(cc(F)c(c1)F)F)N)N2CC(NCC
    2)=O; c1c(c(cc(c1F)F)F)C[C@H](CC(=O)N2CC
    NC(=O)C2)N; N[CH](CC(=O)N1CCNC(=O)C1)Cc2
    cc(F)c(F)cc2F; N[C@@H](CC(=O)N1CCNC(=O)C
    1)Cc2cc(F)c(F)cc2F    		 (R)-4-(3-amino-4-(2,4,5-trifluorophenyl)butanoyl)piperazin-2-one
    10677 8O4
    CHEMBL4212062    		 1 C21 H23 N3 O3 S InChI=1S/C21H23N3O3S/c1-2
    3-11-17-16-7-14(12-28(2,2
    6)27)5-6-18(16)24(9-13-3-
    4-13)10-15-8-22-20(19(15)
    17)21(23)25/h5-8,11,13,22
    H,3-4,9-10,12H2,1-2H3;
    AGRVPCMMHQFJTH-UHFFFAOYSA-N    		 c5c3c4c(C(N(C=C4c1cc(CS(C)(=O)=O)ccc1N(C
    C2CC2)C3)C)=O)n5; CN1C=C2c3cc(ccc3N(Cc4c
    2c([nH]c4)C1=O)CC5CC5)CS(=O)(=O)C; CN1C=
    C2c3cc(C[S](C)(=O)=O)ccc3N(CC4CC4)Cc5c[n
    H]c(C1=O)c25    		 7-(cyclopropylmethyl)-2-methyl-10-[(methylsulfonyl)methyl]-2,4,6,7-tetrahydro-3H-2,4,7-triazadibenzo[cd,f]azulen-3-one
    10678 8O5 1 C30 H36 N4 O5 InChI=1S/C30H36N4O5/c35-2
    6(14-13-20-7-3-1-4-8-20)3
    3-25(17-21-11-12-21)29(38
    )34-24(18-23-15-16-31-28(
    23)37)27(36)30(39)32-19-2
    2-9-5-2-6-10-22/h1-10,13-
    14,21,23-25,27,36H,11-12,
    15-19H2,(H,31,37)(H,32,39
    )(H,33,35)(H,34,38)/b14-1
    3+/t23-,24-,25-,27+/m0/s1;
    VXPGYVPTHDUTNQ-BXCMFHCISA-N    		 O[CH]([CH](C[CH]1CCNC1=O)NC(=O)[CH](CC2C
    C2)NC(=O)C=Cc3ccccc3)C(=O)NCc4ccccc4; c1
    ccc(cc1)CNC(=O)C(C(CC2CCNC2=O)NC(=O)C(CC
    3CC3)NC(=O)C=Cc4ccccc4)O; c1ccc(cc1)CNC(
    =O)[C@@H]([C@H](C[C@@H]2CCNC2=O)NC(=O)[C
    @H](CC3CC3)NC(=O)/C=C/c4ccccc4)O; O[C@H]
    ([C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](CC2CC
    2)NC(=O)/C=C/c3ccccc3)C(=O)NCc4ccccc4    		 (2~{R},3~{S})-3-[[(2~{S})-3-cyclopropyl-2-[[(~{E})-3-phenylprop-2-enoyl]amino]propanoyl]amino]-2-oxidanyl-4-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]-~{N}-(phenylmethyl)butanamide
    10679 8O7
    CHEMBL4081997    		 5 C22 H24 N4 O3 S2 InChI=1S/C22H24N4O3S2/c23
    -12-13-24-31(28,29)18-10-
    8-17(9-11-18)16-6-4-15(5-
    7-16)14-30-22-25-20-3-1-2
    -19(20)21(27)26-22/h4-11,
    24H,1-3,12-14,23H2,(H,25,
    26,27);
    YDCCHZDGDMSTQT-UHFFFAOYSA-N    		 c1cc(ccc1CSC2=NC3=C(CCC3)C(=O)N2)c4ccc(c
    c4)S(=O)(=O)NCCN; NCCN[S](=O)(=O)c1ccc(c
    c1)c2ccc(CSC3=NC4=C(CCC4)C(=O)N3)cc2; C(
    N)CNS(=O)(c1ccc(cc1)c2ccc(cc2)CSC4=NC=3C
    CCC=3C(N4)=O)=O    		 N-(2-aminoethyl)-4'-(((4-oxo-4,5,6,7-tetrahydro-3H-cyclopenta[d]pyrimidin-2-yl)thio)methyl)-[1,1'-biphenyl]-4-sulfonami de;
    N-(2-aminoethyl)-4'-{[(4-oxo-4,5,6,7-tetrahydro-3H-cyclopenta[d]pyrimidin-2-yl)sulfanyl]methyl}[1,1'-biphenyl]-4-sulfon amide
    10680 8O8 1 C22 H23 N3 O InChI=1S/C22H23N3O/c1-25(
    15-18-6-4-5-16-13-24-12-1
    0-19(16)18)22(26)21-8-3-2
    -7-20(21)17-9-11-23-14-17
    /h2-8,10,12-13,17,23H,9,1
    1,14-15H2,1H3/t17-/m0/s1;
    PLZFYNSGOVXYDD-KRWDZBQOSA-N    		 CN(Cc1cccc2c1ccnc2)C(=O)c3ccccc3[C@H]4CC
    NC4; CN(Cc1cccc2cnccc12)C(=O)c3ccccc3[CH
    ]4CCNC4; CN(Cc1cccc2c1ccnc2)C(=O)c3ccccc
    3C4CCNC4; CN(Cc1cccc2cnccc12)C(=O)c3cccc
    c3[C@H]4CCNC4    		 ~{N}-(isoquinolin-5-ylmethyl)-~{N}-methyl-2-[(3~{R})-pyrrolidin-3-yl]benzamide
    10681 8O9
    ZINC000000388441    		 3 C5 H11 N O InChI=1S/C5H11NO/c7-5-2-1
    -3-6-4-5/h5-7H,1-4H2/t5-/
    m0/s1;
    BIWOSRSKDCZIFM-YFKPBYRVSA-N    		 C1CC(CNC1)O; O[C@H]1CCCNC1; O[CH]1CCCNC1
    ; C1C[C@@H](CNC1)O    		 (3S)-piperidin-3-ol;
    (S)-3-Hydroxypiperidine
    10682 8OA
    CHEMBL4090820    		 3 C25 H28 N4 O4 S InChI=1S/C25H28N4O4S/c1-1
    4(2)21(24(32)26-3)28-23(3
    1)20-12-11-19(33-20)16-9-
    7-15(8-10-16)13-34-25-27-
    18-6-4-5-17(18)22(30)29-2
    5/h7-12,14,21H,4-6,13H2,1
    -3H3,(H,26,32)(H,28,31)(H
    ,27,29,30)/t21-/m1/s1;
    AHTVZGHNJWEFAC-OAQYLSRUSA-N    		 CC(C)C(C(=O)NC)NC(=O)c1ccc(o1)c2ccc(cc2)
    CSC3=NC4=C(CCC4)C(=O)N3; CNC(=O)[CH](NC(
    =O)c1oc(cc1)c2ccc(CSC3=NC4=C(CCC4)C(=O)N
    3)cc2)C(C)C; CNC(=O)[C@H](NC(=O)c1oc(cc1
    )c2ccc(CSC3=NC4=C(CCC4)C(=O)N3)cc2)C(C)C
    ; CC(C)[C@H](C(=O)NC)NC(=O)c1ccc(o1)c2cc
    c(cc2)CSC3=NC4=C(CCC4)C(=O)N3; O=C(NC)C(
    NC(c1oc(cc1)c2ccc(cc2)CSC3=NC4=C(C(N3)=O
    )CCC4)=O)C(C)C    		 (R)-N-(3-methyl-1-(methylamino)-1-oxobutan-2-yl)-5-(4-(((4-oxo-4,5,6,7-tetrahydro-3H-cyclopenta[d]pyrimidin-2-yl)thio)methyl)phenyl)furan-2-carboxamide
    10683 8OB
    CHEMBL1428361
    ZINC000000040213    		 1 C11 H7 Cl2 N O2 InChI=1S/C11H7Cl2NO2/c12-
    7-5-10(13)11(14-6-7)16-9-
    3-1-8(15)2-4-9/h1-6,15H;
    NWFAJOGQUGZVOS-UHFFFAOYSA-N    		 Oc1ccc(Oc2ncc(Cl)cc2Cl)cc1; c1cc(ccc1O)O
    c2c(cc(cn2)Cl)Cl    		 4-[3,5-bis(chloranyl)pyridin-2-yl]oxyphenol
    10684 8OC
    CHEMBL5202105    		 1 C26 H26 F N O5 S InChI=1S/C26H26FNO5S/c1-3
    3-22-11-5-19(6-12-22)16-2
    8-17-24(29)26(25(28)30,15
    -18-3-9-21(27)10-4-18)20-
    7-13-23(14-8-20)34(2,31)3
    2/h3-14,24,29H,15-17H2,1-
    2H3/t24-,26+/m0/s1;
    FNYFCMKBTSFCJY-AZGAKELHSA-N    		 COc1ccc(cc1)CN2CC(C(C2=O)(Cc3ccc(cc3)F)c
    4ccc(cc4)S(=O)(=O)C)O; COc1ccc(cc1)CN2CC
    ([C@@](C2=O)(Cc3ccc(cc3)F)c4ccc(cc4)S(=O
    )(=O)C)O; COc1ccc(CN2C[C@H](O)[C@](Cc3cc
    c(F)cc3)(C2=O)c4ccc(cc4)[S](C)(=O)=O)cc1
    ; COc1ccc(CN2C[CH](O)[C](Cc3ccc(F)cc3)(C
    2=O)c4ccc(cc4)[S](C)(=O)=O)cc1    		 (3R,4R)-3-[(4-fluorophenyl)methyl]-1-[(4-methoxyphenyl)methyl]-3-(4-methylsulfonylphenyl)-4-oxidanyl-pyrrolidin-2-one
    10685 8OD
    ZINC000064746679    		 6 C10 H15 N5 O11 P2 InChI=1S/C10H15N5O11P2/c1
    1-7-4-8(13-2-12-7)15(10(1
    8)14-4)9-6(17)5(16)3(25-9
    )1-24-28(22,23)26-27(19,2
    0)21/h2-3,5-6,9,16-17H,1H
    2,(H,14,18)(H,22,23)(H2,1
    1,12,13)(H2,19,20,21)/t3-
    ,5-,6-,9-/m1/s1;
    RKHXUJRVBUXHAN-UUOKFMHZSA-N    		 c1nc(c2c(n1)N(C(=O)N2)[C@H]3[C@@H]([C@@H
    ]([C@H](O3)CO[P@](=O)(O)OP(=O)(O)O)O)O)N
    ; Nc1ncnc2N([C@@H]3O[C@H](CO[P](O)(=O)O[
    P](O)(O)=O)[C@@H](O)[C@H]3O)C(=O)Nc12; O
    =P(O)(O)OP(=O)(O)OCC3OC(N2C(=O)Nc1c(ncnc
    12)N)C(O)C3O; c1nc(c2c(n1)N(C(=O)N2)C3C(
    C(C(O3)COP(=O)(O)OP(=O)(O)O)O)O)N; Nc1nc
    nc2N([CH]3O[CH](CO[P](O)(=O)O[P](O)(O)=O
    )[CH](O)[CH]3O)C(=O)Nc12    		 [(2R,3S,4R,5R)-5-(6-azanyl-8-oxo-7H-purin-9-yl)-3,4-dihydroxy-oxolan-2-yl]methyl phosphono hydrogen phosphate
    10686 8OE
    ZINC000022145390    		 1 C11 H8 Cl2 N2 O InChI=1S/C11H8Cl2N2O/c12-
    7-5-10(13)11(15-6-7)16-9-
    3-1-8(14)2-4-9/h1-6H,14H2;
    PGVMWEHPHKWCFC-UHFFFAOYSA-N    		 c1cc(ccc1N)Oc2c(cc(cn2)Cl)Cl; Nc1ccc(Oc2
    ncc(Cl)cc2Cl)cc1    		 4-[3,5-bis(chloranyl)pyridin-2-yl]oxyaniline
    10687 8OF
    CHEMBL1622847
    ZINC000000175584    		 4 C16 H14 N2 O InChI=1S/C16H14N2O/c1-19-
    13-8-6-12(7-9-13)18-16-10
    -11-17-15-5-3-2-4-14(15)1
    6/h2-11H,1H3,(H,17,18);
    XEXJCSNBUIARJF-UHFFFAOYSA-N    		 COc1ccc(Nc2ccnc3ccccc23)cc1; COc1ccc(cc1
    )Nc2ccnc3c2cccc3    		 N-(4-methoxyphenyl)quinolin-4-amine
    10688 8OG
    DB02023    		 23 C10 H14 N5 O8 P InChI=1S/C10H14N5O8P/c11-
    9-13-7-6(8(17)14-9)12-10(
    18)15(7)5-1-3(16)4(23-5)2
    -22-24(19,20)21/h3-5,16H,
    1-2H2,(H,12,18)(H2,19,20,
    21)(H3,11,13,14,17)/t3-,4
    +,5+/m0/s1;
    AQIVLFLYHYFRKU-VPENINKCSA-N    		 NC1=NC2=C(NC(=O)N2[CH]3C[CH](O)[CH](CO[P
    ](O)(O)=O)O3)C(=O)N1; C1C(C(OC1N2C3=C(C(
    =O)NC(=N3)N)NC2=O)COP(=O)(O)O)O; C1[C@@H
    ]([C@H](O[C@H]1N2C3=C(C(=O)NC(=N3)N)NC2=
    O)COP(=O)(O)O)O; NC1=NC2=C(NC(=O)N2[C@H]
    3C[C@H](O)[C@@H](CO[P](O)(O)=O)O3)C(=O)N
    1; O=C1C=2NC(=O)N(C=2N=C(N)N1)C3OC(C(O)C
    3)COP(=O)(O)O    		 8-OXO-2'-DEOXY-GUANOSINE-5'-MONOPHOSPHATE;
    8-OXO-7,8-DIHYDRO-2'-DEOXY-GUANOSINE-5'-MONOPHOSPHATE
    10689 8OH 1 C19 H16 N4 S InChI=1S/C19H16N4S/c20-14
    -8-9-16-17(11-14)22-18(13
    -5-2-1-3-6-13)23-19(16)21
    -12-15-7-4-10-24-15/h1-11
    H,12,20H2,(H,21,22,23);
    XJFBKOHIJPRDGC-UHFFFAOYSA-N    		 c1ccc(cc1)c2nc3cc(ccc3c(n2)NCc4cccs4)N;
    Nc1ccc2c(NCc3sccc3)nc(nc2c1)c4ccccc4    		 2-phenyl-~{N}4-(thiophen-2-ylmethyl)quinazoline-4,7-diamine
    10690 8OJ
    CHEMBL4069824    		 2 C25 H28 N4 O4 S InChI=1S/C25H28N4O4S/c1-1
    4(2)21(24(32)26-3)28-23(3
    1)20-12-11-19(33-20)16-9-
    7-15(8-10-16)13-34-25-27-
    18-6-4-5-17(18)22(30)29-2
    5/h7-12,14,21H,4-6,13H2,1
    -3H3,(H,26,32)(H,28,31)(H
    ,27,29,30)/t21-/m0/s1;
    AHTVZGHNJWEFAC-NRFANRHFSA-N    		 CC(C)C(C(=O)NC)NC(=O)c1ccc(o1)c2ccc(cc2)
    CSC3=NC4=C(CCC4)C(=O)N3; CC(C)[C@@H](C(=
    O)NC)NC(=O)c1ccc(o1)c2ccc(cc2)CSC3=NC4=C
    (CCC4)C(=O)N3; CNC(=O)[CH](NC(=O)c1oc(cc
    1)c2ccc(CSC3=NC4=C(CCC4)C(=O)N3)cc2)C(C)
    C; CNC(=O)[C@@H](NC(=O)c1oc(cc1)c2ccc(CS
    C3=NC4=C(CCC4)C(=O)N3)cc2)C(C)C; CNC(C(C
    (C)C)NC(=O)c1oc(cc1)c4ccc(CSC3=NC=2CCCC=
    2C(N3)=O)cc4)=O    		 (S)-N-(3-methyl-1-(methylamino)-1-oxobutan-2-yl)-5-(4-(((4-oxo-4,5,6,7-tetrahydro-3H-cyclopenta[d]pyrimidin-2-yl)thio)methyl)phenyl)furan-2-carboxamide
    10691 8OK 1 C26 H27 N5 O InChI=1S/C26H27N5O/c27-21
    -8-11-23-24(18-21)29-25(3
    0-26(23)28-13-12-19-4-2-1
    -3-5-19)20-6-9-22(10-7-20
    )31-14-16-32-17-15-31/h1-
    11,18H,12-17,27H2,(H,28,2
    9,30);
    WGLAXIALKDLESY-UHFFFAOYSA-N    		 c1ccc(cc1)CCNc2c3ccc(cc3nc(n2)c4ccc(cc4)
    N5CCOCC5)N; Nc1ccc2c(NCCc3ccccc3)nc(nc2c
    1)c4ccc(cc4)N5CCOCC5    		 2-(4-morpholin-4-ylphenyl)-~{N}4-(2-phenylethyl)quinazoline-4,7-diamine
    10692 8OL 4 C19 H26 F3 N3 O3 InChI=1S/C19H26F3N3O3/c1-
    19(2,3)28-10-16-18(27)24-
    4-5-25(16)17(26)8-12(23)6
    -11-7-14(21)15(22)9-13(11
    )20/h7,9,12,16H,4-6,8,10,
    23H2,1-3H3,(H,24,27)/t12-
    ,16+/m1/s1;
    LCDDAGSJHKEABN-WBMJQRKESA-N    		 CC(C)(C)OC[C@@H]1N(CCNC1=O)C(=O)C[C@H](N
    )Cc2cc(F)c(F)cc2F; C(CC(Cc1c(cc(c(c1)F)F
    )F)N)(=O)N2C(C(=O)NCC2)COC(C)(C)C; CC(C)
    (C)OC[CH]1N(CCNC1=O)C(=O)C[CH](N)Cc2cc(F
    )c(F)cc2F; CC(C)(C)OCC1C(=O)NCCN1C(=O)CC
    (Cc2cc(c(cc2F)F)F)N; CC(C)(C)OC[C@H]1C(=
    O)NCCN1C(=O)C[C@@H](Cc2cc(c(cc2F)F)F)N    		 (S)-4-((R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl)-3-(tert-butoxymethyl)piperazin-2-one
    10693 8OM
    CHEMBL4062836    		 2 C25 H27 N3 O5 S2 InChI=1S/C25H27N3O5S2/c1-
    15(2)22(24(30)31)28-35(32
    ,33)19-12-10-18(11-13-19)
    17-8-6-16(7-9-17)14-34-25
    -26-21-5-3-4-20(21)23(29)
    27-25/h6-13,15,22,28H,3-5
    ,14H2,1-2H3,(H,30,31)(H,2
    6,27,29)/t22-/m0/s1;
    GPMDDUDPGNYEJM-QFIPXVFZSA-N    		 CC(C)C(C(=O)O)NS(=O)(=O)c1ccc(cc1)c2ccc(
    cc2)CSC3=NC4=C(CCC4)C(=O)N3; CC(C)[C@H](
    N[S](=O)(=O)c1ccc(cc1)c2ccc(CSC3=NC4=C(C
    CC4)C(=O)N3)cc2)C(O)=O; CC(C)[C@@H](C(=O
    )O)NS(=O)(=O)c1ccc(cc1)c2ccc(cc2)CSC3=NC
    4=C(CCC4)C(=O)N3; CC(C)[CH](N[S](=O)(=O)
    c1ccc(cc1)c2ccc(CSC3=NC4=C(CCC4)C(=O)N3)
    cc2)C(O)=O; c4c(c3ccc(CSC=1NC(C2=C(N=1)C
    CC2)=O)cc3)ccc(c4)S(NC(C(=O)O)C(C)C)(=O)
    =O    		 (S)-3-methyl-2-(4'-(((4-oxo-4,5,6,7-tetrahydro-3H-cyclopenta[d]pyrimidin-2-yl)thio)methyl)-[1,1'-biphenyl]-4-ylsulfonamido)butanoic acid
    10694 8ON 1 C28 H30 N6 O InChI=1S/C28H30N6O/c1-20(
    35)33-15-17-34(18-16-33)2
    4-10-7-22(8-11-24)27-31-2
    6-19-23(29)9-12-25(26)28(
    32-27)30-14-13-21-5-3-2-4
    -6-21/h2-12,19H,13-18,29H
    2,1H3,(H,30,31,32);
    HBDWVNSTTLOPNN-UHFFFAOYSA-N    		 CC(=O)N1CCN(CC1)c2ccc(cc2)c3nc4cc(ccc4c(
    n3)NCCc5ccccc5)N; CC(=O)N1CCN(CC1)c2ccc(
    cc2)c3nc(NCCc4ccccc4)c5ccc(N)cc5n3    		 1-[4-[4-[7-azanyl-4-(2-phenylethylamino)quinazolin-2-yl]phenyl]piperazin-1-yl]ethanone
    10695 8OP 4 C10 H14 N5 O8 P InChI=1S/C10H14N5O8P/c11-
    7-4-8(13-2-12-7)15(10(18)
    14-4)9-6(17)5(16)3(23-9)1
    -22-24(19,20)21/h2-3,5-6,
    9,16-17H,1H2,(H,14,18)(H2
    ,11,12,13)(H2,19,20,21)/t
    3-,5-,6-,9-/m1/s1;
    JPZDUYBDBSYCDZ-UUOKFMHZSA-N    		 c1nc(c2c(n1)N(C(=O)N2)[C@H]3[C@@H]([C@@H
    ]([C@H](O3)COP(=O)(O)O)O)O)N; Nc1ncnc2N(
    [CH]3O[CH](CO[P](O)(O)=O)[CH](O)[CH]3O)C
    (=O)Nc12; Nc1ncnc2N([C@@H]3O[C@H](CO[P](
    O)(O)=O)[C@@H](O)[C@H]3O)C(=O)Nc12; c1nc
    (c2c(n1)N(C(=O)N2)C3C(C(C(O3)COP(=O)(O)O
    )O)O)N; O=P(O)(O)OCC3OC(N2C(=O)Nc1c(ncnc
    12)N)C(O)C3O    		 [(2R,3S,4R,5R)-5-(6-azanyl-8-oxo-7H-purin-9-yl)-3,4-dihydroxy-oxolan-2-yl]methyl dihydrogen phosphate
    10696 8OQ 0 C6 H10 O6 InChI=1S/C6H10O6/c1-2-6(1
    1,5(9)10)3(7)4(8)12-2/h2-
    4,7-8,11H,1H3,(H,9,10)/t2
    -,3+,4+,6+/m1/s1;
    PAIOZXJXGSOKFN-SYXVZTBSSA-N    		 C[C@@H]1[C@]([C@H]([C@H](O1)O)O)(C(=O)O)
    O; C[CH]1O[CH](O)[CH](O)[C]1(O)C(O)=O; C
    [C@H]1O[C@H](O)[C@H](O)[C@]1(O)C(O)=O; C
    C1C(C(C(O1)O)O)(C(=O)O)O    		 alpha-D-aceric acid
    10697 8OR 1 C20 H24 N6 O3 S InChI=1S/C20H24N6O3S/c1-3
    0(28,29)13-8-6-12(7-9-13)
    23-18-17-16(10-11-22-19(1
    7)27)25-20(26-18)24-15-5-
    3-2-4-14(15)21/h6-11,14-1
    5H,2-5,21H2,1H3,(H,22,27)
    (H2,23,24,25,26)/t14-,15-
    /m0/s1;
    DVWCWBAFIKQUNR-GJZGRUSLSA-N    		 CS(=O)(=O)c1ccc(cc1)Nc2c3c(nc(n2)NC4CCCC
    C4N)C=CNC3=O; CS(=O)(=O)c1ccc(cc1)Nc2c3c
    (nc(n2)N[C@H]4CCCC[C@@H]4N)C=CNC3=O; C[S
    ](=O)(=O)c1ccc(Nc2nc(N[C@H]3CCCC[C@@H]3N
    )nc4C=CNC(=O)c24)cc1; C[S](=O)(=O)c1ccc(
    Nc2nc(N[CH]3CCCC[CH]3N)nc4C=CNC(=O)c24)c
    c1    		 2-[[(1S,2S)-2-azanylcyclohexyl]amino]-4-[(4-methylsulfonylphenyl)amino]-6H-pyrido[4,3-d]pyrimidin-5-one;
    (1S,2S)-2-((4-((4-(methylsulfonyl)phenyl)amino)-5-oxo-5,6-dihydropyrido[4,3-d]pyrimidin-2-yl)amino)cyclohexan-1-aminium
    10698 8OS
    ZINC000584905502    		 0 C14 H18 N7 O7 P InChI=1S/C14H18N7O7P/c1-5
    -12(17-3-16-5)29(25,26)27
    -2-6-8(22)9(23)13(28-6)21
    -4-18-7-10(21)19-14(15)20
    -11(7)24/h3-4,6,8-9,13,22
    -23H,2H2,1H3,(H,16,17)(H,
    25,26)(H3,15,19,20,24)/t6
    -,8-,9-,13-/m1/s1;
    MUFMHNGPMISZRD-HTVVRFAVSA-N    		 Cc1nc[nH]c1[P](O)(=O)OC[C@H]2O[C@H]([C@H
    ](O)[C@@H]2O)n3cnc4C(=O)NC(=Nc34)N; Cc1c
    ([nH]cn1)P(=O)(O)OC[C@@H]2[C@H]([C@H]([C
    @@H](O2)n3cnc4c3N=C(NC4=O)N)O)O; Cc1nc[n
    H]c1[P](O)(=O)OC[CH]2O[CH]([CH](O)[CH]2O
    )n3cnc4C(=O)NC(=Nc34)N; Cc1c([nH]cn1)P(=
    O)(O)OCC2C(C(C(O2)n3cnc4c3N=C(NC4=O)N)O)
    O; O=C1NC(N)=Nc2c1ncn2C3OC(C(C3O)O)COP(c
    4ncnc4C)(O)=O    		 5'-O-[(S)-hydroxy(4-methyl-1H-imidazol-5-yl)phosphoryl]guanosine
    10699 8OT 2 C20 H18 N4 S InChI=1S/C20H18N4S/c21-15
    -8-9-17-18(13-15)23-19(14
    -5-2-1-3-6-14)24-20(17)22
    -11-10-16-7-4-12-25-16/h1
    -9,12-13H,10-11,21H2,(H,2
    2,23,24);
    OZXWSHPJYWULML-UHFFFAOYSA-N    		 Nc1ccc2c(NCCc3sccc3)nc(nc2c1)c4ccccc4; c
    1ccc(cc1)c2nc3cc(ccc3c(n2)NCCc4cccs4)N    		 2-phenyl-~{N}4-(2-thiophen-2-ylethyl)quinazoline-4,7-diamine
    10700 8OU 2 C20 H21 N7 O2 InChI=1S/C20H21N7O2/c1-26
    -16-3-2-13(10-12(16)11-22
    -26)23-18-17-15(4-7-21-19
    (17)29)24-20(25-18)27-8-5
    -14(28)6-9-27/h2-3,7,10-1
    1,14,28H,4-6,8-9H2,1H3,(H
    ,23,24,25);
    FQRDWNFNSKITIK-UHFFFAOYSA-N    		 Cn1c2ccc(cc2cn1)Nc3c4c(nc(n3)N5CCC(CC5)O
    )CC=NC4=O; Cn1ncc2cc(Nc3nc(nc4CC=NC(=O)c
    34)N5CCC(O)CC5)ccc12    		 4-[(1-methylindazol-5-yl)amino]-2-(4-oxidanylpiperidin-1-yl)-8H-pyrido[4,3-d]pyrimidin-5-one;
    2-(4-hydroxypiperidin-1-yl)-4-((1-methyl-1H-indazol-5-yl)amino)pyrido[4,3-d]pyrimidin-5(6H)-one
    10701 8OV 1 C27 H30 F3 N7 O3 InChI=1S/C27H30F3N7O3/c1-
    4-24(39)32-18-6-5-7-19(14
    -18)33-25-21(27(28,29)30)
    16-31-26(35-25)34-22-9-8-
    20(15-23(22)40-3)37-12-10
    -36(11-13-37)17(2)38/h5-9
    ,14-16H,4,10-13H2,1-3H3,(
    H,32,39)(H2,31,33,34,35);
    XRXFHVJORXTVSS-UHFFFAOYSA-N    		 CCC(=O)Nc1cccc(c1)Nc2c(cnc(n2)Nc3ccc(cc3
    OC)N4CCN(CC4)C(=O)C)C(F)(F)F; n1cc(c(nc1
    Nc2c(cc(cc2)N3CCN(C(=O)C)CC3)OC)Nc4cccc(
    c4)NC(CC)=O)C(F)(F)F; CCC(=O)Nc1cccc(Nc2
    nc(Nc3ccc(cc3OC)N4CCN(CC4)C(C)=O)ncc2C(F
    )(F)F)c1    		 N-(3-{[2-{[4-(4-acetylpiperazin-1-yl)-2-methoxyphenyl]amino}-5-(trifluoromethyl)pyrimidin-4-yl]amino}phenyl)propanamide
    10702 8OW 1 C21 H17 F N4 InChI=1S/C21H17FN4/c22-16
    -8-6-14(7-9-16)13-24-21-1
    8-11-10-17(23)12-19(18)25
    -20(26-21)15-4-2-1-3-5-15
    /h1-12H,13,23H2,(H,24,25,
    26);
    YRJQJSNYMBUYLI-UHFFFAOYSA-N    		 c1ccc(cc1)c2nc3cc(ccc3c(n2)NCc4ccc(cc4)F
    )N; Nc1ccc2c(NCc3ccc(F)cc3)nc(nc2c1)c4cc
    ccc4    		 ~{N}4-[(4-fluorophenyl)methyl]-2-phenyl-quinazoline-4,7-diamine
    10703 8OX
    CHEMBL1614817
    ZINC000005163021    		 1 C10 H13 N5 O5 InChI=1S/C10H13N5O5/c11-7
    -4-8(13-2-12-7)15(10(19)1
    4-4)9-6(18)5(17)3(1-16)20
    -9/h2-3,5-6,9,16-18H,1H2,
    (H,14,19)(H2,11,12,13)/t3
    -,5-,6-,9-/m1/s1;
    UEHOMUNTZPIBIL-UUOKFMHZSA-N    		 Nc1ncnc2N([C@@H]3O[C@H](CO)[C@@H](O)[C@H
    ]3O)C(=O)Nc12; c1nc(c2c(n1)N(C(=O)N2)[C@
    H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)N; c1nc
    (c2c(n1)N(C(=O)N2)C3C(C(C(O3)CO)O)O)N; O
    =C2Nc1c(ncnc1N2C3OC(C(O)C3O)CO)N; Nc1ncn
    c2N([CH]3O[CH](CO)[CH](O)[CH]3O)C(=O)Nc1
    2    		 6-azanyl-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-7H-purin-8-one;
    8-oxoadenosine
    10704 8OY
    ZINC000584905505    		 6 C26 H27 N3 O3 InChI=1S/C26H27N3O3/c30-2
    5(23-13-7-12-21(28-23)16-
    18-8-3-1-4-9-18)29-22-15-
    14-19(26(31)32)17-24(22)2
    7-20-10-5-2-6-11-20/h2,5-
    7,10-15,17-18,27H,1,3-4,8
    -9,16H2,(H,29,30)(H,31,32
    );
    PIPBPJWDZSBLMQ-UHFFFAOYSA-N    		 c1ccc(cc1)Nc2cc(ccc2NC(=O)c3cccc(n3)CC4C
    CCCC4)C(=O)O; OC(=O)c1ccc(NC(=O)c2cccc(C
    C3CCCCC3)n2)c(Nc4ccccc4)c1; O=C(Nc1c(cc(
    cc1)C(O)=O)Nc2ccccc2)c4nc(CC3CCCCC3)ccc4    		 4-{[6-(cyclohexylmethyl)pyridine-2-carbonyl]amino}-3-(phenylamino)benzoic acid
    10705 8OZ
    ZINC000001577296    		 3 C9 H8 O2 InChI=1S/C9H8O2/c1-7(9(10
    )11)8-5-3-2-4-6-8/h2-6H,1
    H2,(H,10,11);
    ONPJWQSDZCGSQM-UHFFFAOYSA-N    		 C=C(c1ccccc1)C(=O)O; OC(=O)C(=C)c1ccccc1 2-Phenylacrylic acid
    10706 8P0
    CHEMBL279564
    ZINC000001758808    		 6 C16 H10 InChI=1S/C16H10/c1-3-11-7
    -9-13-5-2-6-14-10-8-12(4-
    1)15(11)16(13)14/h1-10H;
    BBEAQIROQSPTKN-UHFFFAOYSA-N    		 c1cc2ccc3cccc4c3c2c(c1)cc4; c1cc4c3c(c1)
    ccc2cccc(c23)cc4; c1cc2ccc3cccc4ccc(c1)c
    2c34    		 pyrene
    10707 8P1
    ZINC000004271926    		 2 C10 H11 N O InChI=1S/C10H11NO/c11-8-4
    -5-9-7(6-8)2-1-3-10(9)12/
    h4-6H,1-3,11H2;
    BEVVUJBVEXJGKM-UHFFFAOYSA-N    		 c1cc2c(cc1N)CCCC2=O; Nc1ccc2C(=O)CCCc2c1 6-azanyl-3,4-dihydro-2~{H}-naphthalen-1-one
    10708 8P2
    ZINC000584905498    		 2 C7 H11 N2 O4 InChI=1S/C7H11N2O4/c8-9-1
    -2-3(10)4(11)5(12)7-6(2)1
    3-7/h2-7,10-12H,1H2/q+1/t
    2-,3-,4+,5-,6-,7+/m1/s1;
    KCJIBVJCJMAQKE-GEGSFZHJSA-N    		 C([C@@H]1[C@H]([C@@H]([C@H]([C@H]2[C@@H]
    1O2)O)O)O)[N+]#N; O[C@H]1[C@H](O)[C@@H](
    C[N+]#N)[C@H]2O[C@H]2[C@@H]1O; C(C1C(C(C
    (C2C1O2)O)O)O)[N+]#N; O[CH]1[CH](O)[CH](
    C[N+]#N)[CH]2O[CH]2[CH]1O    		 [(1~{R},2~{R},3~{R},4~{S},5~{R},6~{S})-3,4,5-tris(oxidanyl)-7-oxabicyclo[4.1.0]heptan-2-yl]methanediazonium
    10709 8P3
    ZINC000035415315    		 4 C16 H13 N O3 InChI=1S/C16H13NO3/c18-15
    -9-11-5-2-4-8-14(11)17(15
    )10-12-6-1-3-7-13(12)16(1
    9)20/h1-8H,9-10H2,(H,19,2
    0);
    UJOFLRHFFVIBEB-UHFFFAOYSA-N    		 OC(=O)c1ccccc1CN2C(=O)Cc3ccccc23; c1ccc2
    c(c1)CC(=O)N2Cc3ccccc3C(=O)O; O=C(O)c1cc
    ccc1CN3c2ccccc2CC3=O    		 2-[(2-oxo-2,3-dihydro-1H-indol-1-yl)methyl]benzoic acid
    10710 8P4
    ZINC000000064840    		 2 C7 H7 F N2 S InChI=1S/C7H7FN2S/c8-5-1-
    3-6(4-2-5)10-7(9)11/h1-4H
    ,(H3,9,10,11);
    BRWKXKNZRVALNZ-UHFFFAOYSA-N    		 NC(=S)Nc1ccc(F)cc1; c1cc(ccc1NC(=S)N)F 1-(4-fluorophenyl)thiourea
    10711 8P5
    ZINC000584905487    		 4 C13 H23 N4 O5 InChI=1S/C13H22N4O5/c14-1
    7-16-4-2-1-3-15-13(22)9-7
    -6(5-18)10(19)12(21)11(20
    )8(7)9/h6-12,14,18-21H,1-
    5H2/p+1/t6-,7+,8-,9-,10+,
    11-,12-/m0/s1;
    AGQBRQFVJQUDGP-MQOZHFKUSA-O    		 C(CCN=[N+]=N)CNC(=O)C1C2C1C(C(C(C2CO)O)O
    )O; OC[CH]1[CH](O)[CH](O)[CH](O)[CH]2[CH
    ]1[CH]2C(=O)NCCCCN=[N+]=N; C(CCN=[N+]=N)
    CNC(=O)[C@H]1[C@H]2[C@@H]1[C@@H]([C@H]([
    C@@H]([C@H]2CO)O)O)O; OC[C@@H]1[C@@H](O)
    [C@H](O)[C@@H](O)[C@H]2[C@@H]1[C@@H]2C(=
    O)NCCCCN=[N+]=N    		 azanylidene-[4-[[(1~{S},2~{R},3~{R},4~{R},5~{S},6~{S},7~{S})-2-(hydroxymethyl)-3,4,5-tris(oxidanyl)-7-bicyclo[4.1.0]heptanyl]carbonylamino]butylimino]azanium
    10712 8P6
    CHEMBL2071364
    ZINC000058608692    		 2 C21 H24 N2 InChI=1S/C21H24N2/c1-6-21
    (4)11-10-15-18(19(21)22-5
    )13-12-23-16-9-7-8-14(17(
    13)16)20(15,2)3/h6-9,12,1
    5,18-19,23H,1,10-11H2,2-4
    H3/t15-,18+,19+,21-/m0/s1;
    SLUFHMQYBPOTFZ-ZRRCRCOKSA-N    		 CC1(c2cccc3c2c(c[nH]3)C4C1CCC(C4[N+]#[C-
    ])(C)C=C)C; C[C@@]1(CC[C@H]2[C@H]([C@H]1
    [N+]#[C-])c3c[nH]c4c3c(ccc4)C2(C)C)C=C;
    CC1(C)[CH]2CC[C](C)(C=C)[CH]([N+]#[C-])[
    CH]2c3c[nH]c4cccc1c34; CC1(C)[C@H]2CC[C@
    ](C)(C=C)[C@H]([N+]#[C-])[C@@H]2c3c[nH]c
    4cccc1c34    		 Hapalindole U
    10713 8P7
    CHEMBL309135
    ZINC000000164607    		 4 C8 H8 N2 InChI=1S/C8H8N2/c1-6-9-7-
    4-2-3-5-8(7)10-6/h2-5H,1H
    3,(H,9,10);
    LDZYRENCLPUXAX-UHFFFAOYSA-N    		 Cc1[nH]c2ccccc2n1 2-methyl-1~{H}-benzimidazole
    10714 8P8 2 C Fe7 S8 V InChI=1S/C.7Fe.8S.V/q+2;;
    ;;;;;;;;6*-1;;
    DYVZWQKCGNUCRR-UHFFFAOYSA-N    		 [C+2]12345[Fe]6[S-]7[Fe]18S[Fe]29[S-]1[F
    e]3[S-]2[Fe]1[S-]9[Fe]42S[Fe]51[S-]6[V]7
    [S-]81; S1[Fe@]23[S-]4[V]5[S-]6[Fe]4[C++
    ]2789[Fe]%10[S-]%11[Fe]%12[S-]%10[Fe@]7(
    S[Fe@@]68[S-]35)[S-]%12[Fe@@]19%11; S1[F
    e]23[S-]4[V]5[S-]6[Fe]4[C++]2789[Fe]%10[
    S-]%11[Fe]%12[S-]%10[Fe]7(S[Fe]68[S-]35)
    [S-]%12[Fe]19%11    		 C Fe7 S8 V
    10715 8P9
    CHEMBL4784847    		 1 C16 H15 Cl N2 O5 S InChI=1S/C16H15ClN2O5S/c1
    -9-11-7-12(15(23-3)8-14(1
    1)24-18-9)19-25(20,21)16-
    6-10(17)4-5-13(16)22-2/h4
    -8,19H,1-3H3;
    GQQJZVWZPCHJLA-UHFFFAOYSA-N    		 COc1cc2onc(C)c2cc1N[S](=O)(=O)c3cc(Cl)cc
    c3OC; Cc1c2cc(c(cc2on1)OC)NS(=O)(=O)c3cc
    (ccc3OC)Cl    		 5-chloranyl-2-methoxy-N-(6-methoxy-3-methyl-1,2-benzoxazol-5-yl)benzenesulfonamide
    10716 8PA
    ZINC000058661274    		 2 C20 H26 N5 O8 P2 S InChI=1S/C20H25N5O8P2S/c1
    -13-18(7-9-32-35(30,31)33
    -34(27,28)29)36-20(17(26)
    6-5-15-4-3-8-22-10-15)25(
    13)12-16-11-23-14(2)24-19
    (16)21/h3-6,8,10-11,17,26
    H,7,9,12H2,1-2H3,(H4-,21,
    23,24,27,28,29,30,31)/p+1
    /b6-5+/t17-/m0/s1;
    HUCLASQGRJZNFE-RTRPANQVSA-O    		 Cc1c(sc([n+]1Cc2cnc(nc2N)C)[C@H](\C=C\c3
    cccnc3)O)CCO[P@](=O)(O)OP(=O)(O)O; Cc1nc
    c(C[n+]2c(C)c(CCO[P@@](O)(=O)O[P](O)(O)=
    O)sc2[C@@H](O)\C=C\c3cccnc3)c(N)n1; O=P(
    O)(O)OP(=O)(O)OCCc1sc([n+](c1C)Cc2cnc(nc
    2N)C)C(O)\C=C\c3cccnc3; Cc1ncc(C[n+]2c(C
    )c(CCO[P](O)(=O)O[P](O)(O)=O)sc2[CH](O)C
    =Cc3cccnc3)c(N)n1; Cc1c(sc([n+]1Cc2cnc(n
    c2N)C)C(C=Cc3cccnc3)O)CCOP(=O)(O)OP(=O)(
    O)O    		 3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-5-(2-{[(S)-hydroxy(phosphonooxy)phosphoryl]oxy}ethyl)-2-[(1S,2E)-1-hydroxy-3-pyridin-3-ylprop-2-en-1-yl]-4-methyl-1,3-thiazol-3-ium
    10717 8PB
    ZINC000000404446    		 1 C5 H11 N O InChI=1S/C5H11NO/c1-6-3-2
    -5(7)4-6/h5,7H,2-4H2,1H3/
    t5-/m1/s1;
    FLVFPAIGVBQGET-RXMQYKEDSA-N    		 CN1CC[C@H](C1)O; CN1CC[C@@H](O)C1; CN1CC
    C(C1)O; CN1CC[CH](O)C1    		 (3R)-1-methylpyrrolidin-3-ol;
    (R)-3-Hydroxy-1-methylpyrrolidine
    10718 8PC
    CHEMBL260585
    DB07287
    ZINC000029060814    		 6 C18 H13 Cl2 N O2 InChI=1S/C18H13Cl2NO2/c19
    -13-5-7-17(15(20)11-13)23
    -18-6-4-12(10-16(18)22)9-
    14-3-1-2-8-21-14/h1-8,10-
    11,22H,9H2;
    AOVDSWPGWPRTSR-UHFFFAOYSA-N    		 Oc1cc(Cc2ccccn2)ccc1Oc3ccc(Cl)cc3Cl; c1c
    cnc(c1)Cc2ccc(c(c2)O)Oc3ccc(cc3Cl)Cl; Cl
    c3ccc(Oc1ccc(cc1O)Cc2ncccc2)c(Cl)c3    		 2-(2,4-DICHLOROPHENOXY)-5-(PYRIDIN-2-YLMETHYL)PHENOL
    10719 8PD 4 C20 H39 N O4 InChI=1S/C20H39NO4/c1-2-3
    -4-5-6-7-8-9-10-11-12-13-
    14-15-19(23)21-18(16-17-2
    2)20(24)25/h18,22H,2-17H2
    ,1H3,(H,21,23)(H,24,25)/t
    18-/m0/s1;
    GYSOJFKWYUVNCE-SFHVURJKSA-N    		 CCCCCCCCCCCCCCCC(=O)N[C@@H](CCO)C(O)=O;
    CCCCCCCCCCCCCCCC(=O)N[CH](CCO)C(O)=O; CC
    CCCCCCCCCCCCCC(=O)N[C@@H](CCO)C(=O)O; CC
    CCCCCCCCCCCCCC(=O)NC(CCO)C(=O)O    		 (2~{S})-2-(hexadecanoylamino)-4-oxidanyl-butanoic acid
    10720 8PE 0 C37 H74 N O8 P InChI=1S/C37H74NO8P/c1-3-
    5-7-9-11-13-15-16-17-18-2
    0-21-23-25-27-29-36(39)43
    -33-35(34-45-47(41,42)44-
    32-31-38)46-37(40)30-28-2
    6-24-22-19-14-12-10-8-6-4
    -2/h35H,3-34,38H2,1-2H3,(
    H,41,42)/t35-/m1/s1;
    RFJQNULIDFTTLL-PGUFJCEWSA-N    		 CCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCCN
    )OC(=O)CCCCCCCCCCCCC; O=C(OCC(OC(=O)CCCC
    CCCCCCCCC)COP(=O)(OCCN)O)CCCCCCCCCCCCCCC
    CC; CCCCCCCCCCCCCCCCCC(=O)OC[C@H](CO[P@@
    ](=O)(O)OCCN)OC(=O)CCCCCCCCCCCCC; CCCCCC
    CCCCCCCCCCCC(=O)OC[CH](CO[P](O)(=O)OCCN)
    OC(=O)CCCCCCCCCCCCC; CCCCCCCCCCCCCCCCCC(
    =O)OC[C@H](CO[P@](O)(=O)OCCN)OC(=O)CCCCC
    CCCCCCCC    		 (2R)-3-{[(S)-(2-aminoethoxy)(hydroxy)phosphoryl]oxy}-2-(tetradecanoyloxy)propyl octadecanoate;
    3-SN-PHOSPHATIDYLETHANOLAMINE
    10721 8PF
    CHEMBL172988
    ZINC000006844606    		 18 C8 H F15 O2 InChI=1S/C8HF15O2/c9-2(10
    ,1(24)25)3(11,12)4(13,14)
    5(15,16)6(17,18)7(19,20)8
    (21,22)23/h(H,24,25);
    SNGREZUHAYWORS-UHFFFAOYSA-N    		 C(F)(C(F)(C(C(F)(F)F)(F)F)F)(C(F)(C(F)(F
    )C(F)(F)C(O)=O)F)F; C(=O)(C(C(C(C(C(C(C(
    F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)O;
    OC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F
    )C(F)(F)C(F)(F)F    		 pentadecafluorooctanoic acid
    10722 8PG
    ZINC000004096508    		 2 C20 H32 O4 InChI=1S/C20H32O4/c1-2-3-
    6-9-17(21)14-12-16-13-15-
    19(22)18(16)10-7-4-5-8-11
    -20(23)24/h12-18,21H,2-11
    H2,1H3,(H,23,24)/b14-12+/
    t16-,17-,18-/m0/s1;
    BGKHCLZFGPIKKU-DRSVPBQLSA-N    		 CCCCCC(C=CC1C=CC(=O)C1CCCCCCC(=O)O)O; CC
    CCC[C@H](O)\C=C\[C@H]1C=CC(=O)[C@H]1CCCC
    CCC(O)=O; O=C(O)CCCCCCC1C(=O)C=CC1/C=C/C
    (O)CCCCC; CCCCC[CH](O)C=C[CH]1C=CC(=O)[C
    H]1CCCCCCC(O)=O; CCCCC[C@@H](\C=C\[C@H]1
    C=CC(=O)[C@H]1CCCCCCC(=O)O)O    		 (8S,12S)-15S-HYDROXY-9-OXOPROSTA-10Z,13E-DIEN-1-OIC ACID;
    8-ISO PROSTAGLANDIN A1 (8-ISO PGA1)
    10723 8PH
    CHEMBL2338362    		 12 C15 H30 N2 O7 P2 InChI=1S/C15H30N2O7P2/c1-
    2-3-4-5-6-7-8-9-10-16-11-
    12-17(14-16)13-15(18,25(1
    9,20)21)26(22,23)24/h11-1
    2,14,18H,2-10,13H2,1H3,(H
    3-,19,20,21,22,23,24);
    HGWZIIXYBMYRRK-UHFFFAOYSA-N    		 CCCCCCCCCC[n+]1ccn(c1)CC(O)(P(=O)(O)O)P(
    =O)(O)[O-]; CCCCCCCCCC[n+]1ccn(C[C@](O)(
    [P](O)(O)=O)[P](O)([O-])=O)c1; CCCCCCCCC
    C[n+]1ccn(C[C](O)([P](O)(O)=O)[P](O)([O-
    ])=O)c1; [O-]P(=O)(O)C(O)(P(=O)(O)O)Cn1c
    c[n+](c1)CCCCCCCCCC    		 hydrogen [(1R)-2-(3-decyl-1H-imidazol-3-ium-1-yl)-1-hydroxy-1-phosphonoethyl]phosphonate
    10724 8PI 0 C10 H18 N5 O8 P InChI=1S/C10H18N5O8P/c11-
    10-14-8(7(13-4-16)9(19)15
    -10)12-2-1-5(17)6(18)3-23
    -24(20,21)22/h4-7,17-18H,
    1-3H2,(H,13,16)(H2,20,21,
    22)(H3,11,12,14,15,19)/t5
    -,6+,7-/m0/s1;
    UQQLUYQUTNSKKT-XVMARJQXSA-N    		 NC1=NC(=O)[CH](NC=O)C(=N1)NCC[CH](O)[CH]
    (O)CO[P](O)(O)=O; NC1=NC(=O)[C@@H](NC=O)
    C(=N1)NCC[C@H](O)[C@H](O)CO[P](O)(O)=O;
    C(CNC1=NC(=NC(=O)C1NC=O)N)[C@@H]([C@@H](
    COP(=O)(O)O)O)O; O=C1N=C(N)N=C(NCCC(O)C(
    O)COP(=O)(O)O)C1NC=O; C(CNC1=NC(=NC(=O)C
    1NC=O)N)C(C(COP(=O)(O)O)O)O    		 1-{[(5S)-2-amino-5-formamido-6-oxo-5,6-dihydropyrimidin-4-yl]amino}-1,2-dideoxy-5-O-phosphono-D-erythro-pentitol
    10725 8PJ
    ZINC000008698093    		 1 C5 H4 N2 O3 InChI=1S/C5H4N2O3/c8-5-4(
    7(9)10)2-1-3-6-5/h1-3H,(H
    ,6,8);
    BOAFCICMVMFLIT-UHFFFAOYSA-N    		 c1cc(c(nc1)O)[N+](=O)[O-]; Oc1ncccc1[N+]
    ([O-])=O    		 3-nitropyridin-2-ol
    10726 8PK 3 C9 H18 O6 InChI=1S/C9H18O6/c1-4-7(1
    5-5(2)10)6(11)8(13-3)9(12
    )14-4/h4-12H,1-3H3/t4-,5+
    ,6+,7+,8-,9+/m0/s1;
    MOOIWRPNHMPYOB-BARZSYDPSA-N    		 C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O)OC
    )O)O[C@H](C)O; CC1C(C(C(C(O1)O)OC)O)OC(C
    )O; CO[CH]1[CH](O)O[CH](C)[CH](O[CH](C)O
    )[CH]1O; CO[C@@H]1[C@H](O)O[C@@H](C)[C@@
    H](O[C@H](C)O)[C@H]1O    		 4-O-[(1R)-1-hydroxyethyl]-2-O-methyl-alpha-L-fucopyranose;
    2-O-methyl, 4-O-Acetyl-alpha-L-fucosepyranose;
    6-deoxy-4-O-[(1R)-1-hydroxyethyl]-2-O-methyl-alpha-L-galactopyranose;
    4-O-[(1R)-1-hydroxyethyl]-2-O-methyl-alpha-L-fucose;
    4-O-[(1R)-1-hydroxyethyl]-2-O-methyl-L-fucose;
    4-O-[(1R)-1-hydroxyethyl]-2-O-methyl-fucose
    10727 8PL
    CHEMBL4175515    		 4 C12 H14 F N O3 S InChI=1S/C12H14FNO3S/c1-7
    (6-18)11(15)14-10(12(16)1
    7)8-2-4-9(13)5-3-8/h2-5,7
    ,10,18H,6H2,1H3,(H,14,15)
    (H,16,17)/t7-,10-/m1/s1;
    ZSKCTPXPUOLSKO-GMSGAONNSA-N    		 C[CH](CS)C(=O)N[CH](C(O)=O)c1ccc(F)cc1;
    CC(CS)C(=O)NC(c1ccc(cc1)F)C(=O)O; C[C@H]
    (CS)C(=O)N[C@H](c1ccc(cc1)F)C(=O)O; C[C@
    H](CS)C(=O)N[C@@H](C(O)=O)c1ccc(F)cc1    		 (2R)-2-(4-fluorophenyl)-2-[[(2S)-2-methyl-3-sulfanyl-propanoyl]amino]ethanoic acid;
    (R)-2-(4-fluorophenyl)-2-((S)-3-mercapto-2-methylpropanamido)acetic acid
    10728 8PM
    ZINC000584905517    		 2 C17 H27 N5 O3 S2 InChI=1S/C17H27N5O3S2/c1-
    5-6-7-8-11-18-15(23)12-22
    (4)27(24,25)14-10-9-13(21
    (2)3)16-17(14)20-26-19-16
    /h9-10H,5-8,11-12H2,1-4H3
    ,(H,18,23);
    YUOVTFFLGDNVBD-UHFFFAOYSA-N    		 CCCCCCNC(=O)CN(C)S(=O)(=O)c1ccc(c2c1nsn2
    )N(C)C; c1(c2c(c(N(C)C)cc1)nsn2)S(=O)(N(
    C)CC(NCCCCCC)=O)=O; CCCCCCNC(=O)CN(C)[S]
    (=O)(=O)c1ccc(N(C)C)c2nsnc12    		 N~2~-{[7-(dimethylamino)-2,1,3-benzothiadiazol-4-yl]sulfonyl}-N-hexyl-N~2~-methylglycinamide
    10729 8PN
    ZINC000038462343    		 1 C4 H7 N InChI=1S/C4H7N/c1-3-4(2)5
    /h1,4H,5H2,2H3/t4-/m0/s1;
    ZZRMYOZQUCUWFT-BYPYZUCNSA-N    		 CC(C#C)N; C[C@@H](C#C)N; C[CH](N)C#C; C[
    C@H](N)C#C    		 (2S)-but-3-yn-2-amine;
    2-Aminobutin
    10730 8PO
    CHEMBL4167648    		 2 C12 H15 N O4 S InChI=1S/C12H15NO4S/c1-7(
    6-18)11(15)13-10(12(16)17
    )8-2-4-9(14)5-3-8/h2-5,7,
    10,14,18H,6H2,1H3,(H,13,1
    5)(H,16,17)/t7-,10-/m1/s1;
    XFVAHOYBWXJSDW-GMSGAONNSA-N    		 C[CH](CS)C(=O)N[CH](C(O)=O)c1ccc(O)cc1;
    CC(CS)C(=O)NC(c1ccc(cc1)O)C(=O)O; C[C@H]
    (CS)C(=O)N[C@H](c1ccc(cc1)O)C(=O)O; C[C@
    H](CS)C(=O)N[C@@H](C(O)=O)c1ccc(O)cc1    		 (2R)-2-(4-hydroxyphenyl)-2-[[(2S)-2-methyl-3-sulfanyl-propanoyl]amino]ethanoic acid;
    (R)-2-(4-hydroxyphenyl)-2-((S)-3-mercapto-2-methylpropanamido)acetic acid
    10731 8PP
    DB03232
    ZINC000004096912    		 8 C46 H70 O InChI=1S/C46H70O/c1-37(2)
    19-12-20-38(3)21-13-22-39
    (4)23-14-24-40(5)25-15-26
    -41(6)27-16-28-42(7)29-17
    -30-43(8)31-18-32-44(9)35
    -36-45-33-10-11-34-46(45)
    47/h10-11,19,21,23,25,27,
    29,31,33-35,47H,12-18,20,
    22,24,26,28,30,32,36H2,1-
    9H3/b38-21+,39-23+,40-25+
    ,41-27+,42-29+,43-31+,44-
    35+;
    VUNQJPPPTJIREN-CMAXTTDKSA-N    		 CC(C)=CCC/C(C)=C/CCC(/C)=C/CCC(/C)=C/CCC
    (/C)=C/CCC(/C)=C/CCC(/C)=C/CCC(/C)=C/Cc1
    ccccc1O; CC(=CCCC(=CCCC(=CCCC(=CCCC(=CCC
    C(=CCCC(=CCCC(=CCc1ccccc1O)C)C)C)C)C)C)C
    )C; CC(=CCCC(=CCC/C(=C/CC/C(=C/CCC(=CCC/
    C(=C/CCC(=CCCC(=CCc1ccccc1O)C)C)/C)C)/C)
    /C)C)C; CC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CC
    CC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCc1ccccc1
    O; Oc1ccccc1C/C=C(\C)CC\C=C(/C)CC\C=C(/C
    )CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C
    )CC/C=C(/C)C    		 2-[(2E,6E,10E,14E,18E,22E,26E)-3,7,11,15,19,23,27,31-OCTAMETHYLDOTRIACONTA-2,6,10,14,18,22,26,30-OCTAENYL]PHENOL
    10732 8PQ
    ZINC000000035824    		 1 C5 H7 Br N2 InChI=1S/C5H7BrN2/c1-3-5(
    6)4(2)8-7-3/h1-2H3,(H,7,8
    );
    RISOHYOEPYWKOB-UHFFFAOYSA-N    		 Cc1c(c(n[nH]1)C)Br; Cc1[nH]nc(C)c1Br 4-bromanyl-3,5-dimethyl-1~{H}-pyrazole
    10733 8PR
    CHEMBL490
    DB00715
    ZINC000000527386    		 16 C19 H20 F N O3 InChI=1S/C19H20FNO3/c20-1
    5-3-1-13(2-4-15)17-7-8-21
    -10-14(17)11-22-16-5-6-18
    -19(9-16)24-12-23-18/h1-6
    ,9,14,17,21H,7-8,10-12H2/
    t14-,17-/m0/s1;
    AHOUBRCZNHFOSL-YOEHRIQHSA-N    		 c1cc(ccc1C2CCNCC2COc3ccc4c(c3)OCO4)F; Fc
    1ccc(cc1)[CH]2CCNC[CH]2COc3ccc4OCOc4c3;
    Fc1ccc(cc1)[C@@H]2CCNC[C@H]2COc3ccc4OCOc
    4c3; c1cc(ccc1[C@@H]2CCNC[C@H]2COc3ccc4c
    (c3)OCO4)F; Fc1ccc(cc1)C2CCNCC2COc3ccc4O
    COc4c3    		 Paroxetine;
    (3S,4R)-3-[(1,3-benzodioxol-5-yloxy)methyl]-4-(4-fluorophenyl)piperidine
    10734 8PS
    CHEMBL505886
    ZINC000014961116    		 2 C20 H26 O2 InChI=1S/C20H26O2/c1-2-3-
    4-5-6-8-11-17-14-15-20(19
    (21)16-17)22-18-12-9-7-10
    -13-18/h7,9-10,12-16,21H,
    2-6,8,11H2,1H3;
    JOWYBLIPWAMIHM-UHFFFAOYSA-N    		 CCCCCCCCc1ccc(Oc2ccccc2)c(O)c1; O(c1cccc
    c1)c2ccc(cc2O)CCCCCCCC; CCCCCCCCc1ccc(c(
    c1)O)Oc2ccccc2    		 5-OCTYL-2-PHENOXYPHENOL
    10735 8PT
    CHEMBL2047943
    ZINC000068246140    		 1 C22 H29 N7 O InChI=1S/C22H29N7O/c1-15-
    13-17(29-9-11-30-12-10-29
    )7-8-18(15)26-22-27-20-19
    (23-14-24-20)21(28-22)25-
    16-5-3-2-4-6-16/h7-8,13-1
    4,16H,2-6,9-12H2,1H3,(H3,
    23,24,25,26,27,28);
    OVJBNYKNHXJGSA-UHFFFAOYSA-N    		 Cc1cc(ccc1Nc2nc3c(c(n2)NC4CCCCC4)[nH]cn3
    )N5CCOCC5; Cc1cc(ccc1Nc2nc(NC3CCCCC3)c4[
    nH]cnc4n2)N5CCOCC5    		 ~{N}6-cyclohexyl-~{N}2-(2-methyl-4-morpholin-4-yl-phenyl)-7~{H}-purine-2,6-diamine
    10736 8PU
    CHEMBL4788746    		 1 C15 H13 Br N2 O5 S InChI=1S/C15H13BrN2O5S/c1
    -8-10-6-11(12(19)7-14(10)
    23-17-8)18-24(20,21)15-5-
    9(16)3-4-13(15)22-2/h3-7,
    18-19H,1-2H3;
    DNDCWZOTYLDTCC-UHFFFAOYSA-N    		 Cc1c2cc(c(cc2on1)O)NS(=O)(=O)c3cc(ccc3OC
    )Br; COc1ccc(Br)cc1[S](=O)(=O)Nc2cc3c(C)
    noc3cc2O    		 5-bromanyl-2-methoxy-N-(3-methyl-6-oxidanyl-1,2-benzoxazol-5-yl)benzenesulfonamide
    10737 8PV
    CHEMBL4082775    		 1 C22 H20 N6 O InChI=1S/C22H20N6O/c29-22
    (25-14-16-5-2-1-3-6-16)18
    -7-4-8-19(13-18)24-15-20-
    26-21(28-27-20)17-9-11-23
    -12-10-17/h1-13,24H,14-15
    H2,(H,25,29)(H,26,27,28);
    XWJOKKXDMHSILW-UHFFFAOYSA-N    		 c1ccc(cc1)CNC(=O)c2cccc(c2)NCc3[nH]c(nn3
    )c4ccncc4; O=C(NCc1ccccc1)c2cccc(NCc3[nH
    ]c(nn3)c4ccncc4)c2; N(Cc1ccccc1)C(=O)c2c
    ccc(c2)NCc4nc(c3ccncc3)nn4    		 N-benzyl-3-({[5-(pyridin-4-yl)-4H-1,2,4-triazol-3-yl]methyl}amino)benzamide
    10738 8PW 8 C23 H25 F6 N3 O5 S InChI=1S/C23H25F6N3O5S/c1
    -20(4-5-20)19(34)32-10-14
    (9-16(32)18(33)31-21(11-3
    0)6-7-21)38(35,36)17-3-2-
    13(37-12-22(24,25)26)8-15
    (17)23(27,28)29/h2-3,8,11
    ,14,16,30H,4-7,9-10,12H2,
    1H3,(H,31,33)/b30-11+/t14
    -,16+/m1/s1;
    BQFANXBGQBDGAL-FVTPRLSSSA-N    		 CC1(CC1)C(=O)N2C[C@@H](C[C@H]2C(=O)NC3(C
    C3)C=N)[S](=O)(=O)c4ccc(OCC(F)(F)F)cc4C(
    F)(F)F; CC1(CC1)C(=O)N2C[CH](C[CH]2C(=O)
    NC3(CC3)C=N)[S](=O)(=O)c4ccc(OCC(F)(F)F)
    cc4C(F)(F)F; CC1(CC1)C(=O)N2CC(CC2C(=O)N
    C3(CC3)C=N)S(=O)(=O)c4ccc(cc4C(F)(F)F)OC
    C(F)(F)F; [H]/N=C/C1(CC1)NC(=O)[C@@H]2C[
    C@H](CN2C(=O)C3(CC3)C)S(=O)(=O)c4ccc(cc4
    C(F)(F)F)OCC(F)(F)F; O=S(=O)(c1ccc(OCC(F
    )(F)F)cc1C(F)(F)F)C4CC(C(=O)NC2(C=[N@H])
    CC2)N(C(=O)C3(C)CC3)C4    		 (2S,4R)-N-(1-cyanocyclopropyl)-1-(1-methylcyclopropanecarbonyl)-4-[4-(2,2,2-trifluoroethoxy)-2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide
    10739 8PX
    CHEMBL4798044    		 1 C16 H15 Br N2 O5 S InChI=1S/C16H15BrN2O5S/c1
    -9-11-7-12(15(23-3)8-14(1
    1)24-18-9)19-25(20,21)16-
    6-10(17)4-5-13(16)22-2/h4
    -8,19H,1-3H3;
    KVGNGFGTOSOVPB-UHFFFAOYSA-N    		 Cc1c2cc(c(cc2on1)OC)NS(=O)(=O)c3cc(ccc3O
    C)Br; COc1cc2onc(C)c2cc1N[S](=O)(=O)c3cc
    (Br)ccc3OC    		 5-bromanyl-2-methoxy-N-(6-methoxy-3-methyl-1,2-benzoxazol-5-yl)benzenesulfonamide
    10740 8PY
    ZINC000584905512    		 0 C28 H25 N6 O8 P InChI=1S/C28H25N6O8P/c1-1
    3(35)33(18-9-16-7-5-14-3-
    2-4-15-6-8-17(10-18)23(16
    )22(14)15)28-30-24-25(31-
    27(29)32-26(24)37)34(28)2
    1-11-19(36)20(42-21)12-41
    -43(38,39)40/h2-10,19-21,
    36H,11-12H2,1H3,(H2,38,39
    ,40)(H3,29,31,32,37)/t19-
    ,20+,21+/m0/s1;
    SOPYCICHZOSXGU-PWRODBHTSA-N    		 CC(=O)N(c1cc2ccc3cccc4c3c2c(c1)cc4)c5nc6
    c(n5[C@H]7C[C@@H]([C@H](O7)COP(=O)(O)O)O
    )N=C(NC6=O)N; CC(=O)N(c1cc2ccc3cccc4ccc(
    c1)c2c34)c5nc6C(=O)NC(=Nc6n5[C@H]7C[C@H]
    (O)[C@@H](CO[P](O)(O)=O)O7)N; CC(=O)N(c1
    cc2ccc3cccc4c3c2c(c1)cc4)c5nc6c(n5C7CC(C
    (O7)COP(=O)(O)O)O)N=C(NC6=O)N; CC(=O)N(c
    1cc2ccc3cccc4ccc(c1)c2c34)c5nc6C(=O)NC(=
    Nc6n5[CH]7C[CH](O)[CH](CO[P](O)(O)=O)O7)
    N    		 [(2~{R},3~{S},5~{R})-5-[2-azanyl-8-[ethanoyl(pyren-2-yl)amino]-6-oxidanylidene-1~{H}-purin-9-yl]-3-oxidanyl-oxolan-2-yl]methyl dihydrogen phosphate
    10741 8PZ 3 C19 H23 N7 O7 S InChI=1S/C19H23N7O7S/c20-
    11(10-4-2-1-3-5-10)6-13(2
    7)25-34(30,31)32-7-12-15(
    28)16(29)19(33-12)26-9-24
    -14-17(21)22-8-23-18(14)2
    6/h1-5,8-9,11-12,15-16,19
    ,28-29H,6-7,20H2,(H,25,27
    )(H2,21,22,23)/t11-,12+,1
    5+,16+,19+/m0/s1;
    MIRKCZIXJWNLOB-NSDPQSHHSA-N    		 c1ccc(cc1)[C@H](CC(=O)NS(=O)(=O)OC[C@@H]
    2[C@H]([C@H]([C@@H](O2)n3cnc4c3ncnc4N)O)
    O)N; c1ccc(cc1)C(CC(=O)NS(=O)(=O)OCC2C(C
    (C(O2)n3cnc4c3ncnc4N)O)O)N; N[CH](CC(=O)
    N[S](=O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O)n
    2cnc3c(N)ncnc23)c4ccccc4; N[C@@H](CC(=O)
    N[S](=O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H
    ]1O)n2cnc3c(N)ncnc23)c4ccccc4    		 [(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl ~{N}-[(3~{S})-3-azanyl-3-phenyl-propanoyl]sulfamate
    10742 8Q1
    ZINC000535385355    		 210 C23 H45 N2 O8 P S InChI=1S/C23H45N2O8PS/c1-
    4-5-6-7-8-9-10-11-12-13-2
    0(27)35-17-16-24-19(26)14
    -15-25-22(29)21(28)23(2,3
    )18-33-34(30,31)32/h21,28
    H,4-18H2,1-3H3,(H,24,26)(
    H,25,29)(H2,30,31,32)/t21
    -/m0/s1;
    MVHUOSAYFQKAMT-NRFANRHFSA-N    		 CCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[CH](O)
    C(C)(C)CO[P](O)(O)=O; CCCCCCCCCCCC(=O)SC
    CNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)O)O; C
    CCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)
    C(C)(C)CO[P](O)(O)=O; O=C(CCCCCCCCCCC)SC
    CNC(CCNC(C(C(COP(=O)(O)O)(C)C)O)=O)=O; C
    CCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C
    (C)(C)COP(=O)(O)O)O    		 S-[2-({N-[(2R)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-beta-alanyl}amino)ethyl] dodecanethioate;
    S-dodecanoyl-4'-phosphopantetheine
    10743 8Q2 2 C22 H25 N7 O8 S InChI=1S/C22H25N7O8S/c1-2
    -7-35-13-5-3-12(4-6-13)14
    (23)8-16(30)28-38(33,34)3
    6-9-15-18(31)19(32)22(37-
    15)29-11-27-17-20(24)25-1
    0-26-21(17)29/h1,3-6,10-1
    1,14-15,18-19,22,31-32H,7
    -9,23H2,(H,28,30)(H2,24,2
    5,26)/t14-,15+,18+,19+,22
    +/m0/s1;
    SOQSTTVKSPLYCJ-KSHOWADASA-N    		 N[CH](CC(=O)N[S](=O)(=O)OC[CH]1O[CH]([CH
    ](O)[CH]1O)n2cnc3c(N)ncnc23)c4ccc(OCC#C)
    cc4; C#CCOc1ccc(cc1)[C@H](CC(=O)NS(=O)(=
    O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)n3cnc4c
    3ncnc4N)O)O)N; C#CCOc1ccc(cc1)C(CC(=O)NS
    (=O)(=O)OCC2C(C(C(O2)n3cnc4c3ncnc4N)O)O)
    N; N[C@@H](CC(=O)N[S](=O)(=O)OC[C@H]1O[C
    @H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23)c4
    ccc(OCC#C)cc4    		 [(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl ~{N}-[(3~{S})-3-azanyl-3-(4-prop-2-ynoxyphenyl)propanoyl]sulfamate
    10744 8Q3
    CHEMBL4786958    		 1 C16 H15 Br N2 O4 S InChI=1S/C16H15BrN2O4S/c1
    -9-6-15-12(10(2)18-23-15)
    8-13(9)19-24(20,21)16-7-1
    1(17)4-5-14(16)22-3/h4-8,
    19H,1-3H3;
    RCOJVDOCGJOAAU-UHFFFAOYSA-N    		 COc1ccc(Br)cc1[S](=O)(=O)Nc2cc3c(C)noc3c
    c2C; Cc1cc2c(cc1NS(=O)(=O)c3cc(ccc3OC)Br
    )c(no2)C    		 5-bromanyl-N-(3,6-dimethyl-1,2-benzoxazol-5-yl)-2-methoxy-benzenesulfonamide
    10745 8Q4 0 C20 H21 Cl N2 O4 InChI=1S/C20H21ClN2O4/c1-
    12(2)13-6-5-7-14(10-13)20
    (3,4)23-18(24)22-15-8-9-1
    6(21)17(11-15)27-19(25)26
    /h5-11H,1H2,2-4H3,(H,25,2
    6)(H2,22,23,24);
    DQRVHKKBVNLGIY-UHFFFAOYSA-N    		 CC(=C)c1cccc(c1)C(C)(C)NC(=O)Nc2ccc(Cl)c
    (OC(O)=O)c2; CC(=C)c1cccc(c1)C(C)(C)NC(=
    O)Nc2ccc(c(c2)OC(=O)O)Cl; CC(c1cccc(\C(=
    C)C)c1)(C)NC(=O)Nc2cc(OC(=O)O)c(cc2)Cl    		 2-chloro-5-[({2-[3-(prop-1-en-2-yl)phenyl]propan-2-yl}carbamoyl)amino]phenyl hydrogen carbonate
    10746 8Q5
    CHEMBL3410060
    ZINC000205323522    		 1 C20 H23 N5 O InChI=1S/C20H23N5O/c1-13(
    2)11-22-18-19-23-12-17(25
    (19)10-9-21-18)14-3-5-15(
    6-4-14)20(26)24-16-7-8-16
    /h3-6,9-10,12-13,16H,7-8,
    11H2,1-2H3,(H,21,22)(H,24
    ,26);
    QTOFVYOMOKYCEQ-UHFFFAOYSA-N    		 CC(C)CNc1c2ncc(n2ccn1)c3ccc(cc3)C(=O)NC4
    CC4; CC(C)CNc1nccn2c(cnc12)c3ccc(cc3)C(=
    O)NC4CC4    		 ~{N}-cyclopropyl-4-[8-(2-methylpropylamino)imidazo[1,2-a]pyrazin-3-yl]benzamide
    10747 8Q6
    CHEMBL4213403    		 2 C20 H21 N O6 InChI=1S/C20H21NO6/c1-5-2
    7-18-7-6-13(12(2)22)11-17
    (18)21-16-9-14(19(23)25-3
    )8-15(10-16)20(24)26-4/h6
    -11,21H,5H2,1-4H3;
    UNAGVZCODUSBMG-UHFFFAOYSA-N    		 CCOc1ccc(cc1Nc2cc(cc(c2)C(=O)OC)C(=O)OC)
    C(C)=O; CCOc1ccc(cc1Nc2cc(cc(c2)C(=O)OC)
    C(=O)OC)C(=O)C    		 dimethyl 5-[(5-ethanoyl-2-ethoxy-phenyl)amino]benzene-1,3-dicarboxylate
    10748 8Q7 2 C22 H19 F2 N5 O3 S InChI=1S/C22H19F2N5O3S/c1
    -32-13-4-2-12(3-5-13)9-28
    -20-17(18-25-11-26-29(18)
    21(28)31)14-6-7-27(10-16(
    14)33-20)19(30)15-8-22(15
    ,23)24/h2-5,11,15H,6-10H2
    ,1H3/t15-/m0/s1;
    PRDXEDQLSDAYKR-HNNXBMFYSA-N    		 COc1ccc(cc1)CN2c3c(c4c(s3)CN(CC4)C(=O)C5
    CC5(F)F)-c6ncnn6C2=O; COc1ccc(CN2C(=O)n3
    ncnc3c4c5CCN(Cc5sc24)C(=O)[C@@H]6CC6(F)F
    )cc1; COc1ccc(CN2C(=O)n3ncnc3c4c5CCN(Cc5
    sc24)C(=O)[CH]6CC6(F)F)cc1; COc1ccc(cc1)
    CN2c3c(c4c(s3)CN(CC4)C(=O)[C@@H]5CC5(F)F
    )-c6ncnn6C2=O; N3(Cc1ccc(OC)cc1)c5c(c2nc
    nn2C3=O)c4CCN(Cc4s5)C(C6C(C6)(F)F)=O    		 9-[(1S)-2,2-difluorocyclopropane-1-carbonyl]-6-[(4-methoxyphenyl)methyl]-8,9,10,11-tetrahydropyrido[4',3':4,5]thieno[3,2-e][1,2,4]triazolo[1,5-c]pyrimidin-5(6H)-one
    10749 8Q8 2 C27 H31 N5 O3 InChI=1S/C27H31N5O3/c1-27
    (2,28)25(26(34)31-35)30-2
    3-12-10-21-15-19(9-11-22(
    21)23)6-3-18-4-7-20(8-5-1
    8)16-32-14-13-29-24(32)17
    -33/h4-5,7-9,11,13-15,23,
    25,30,33,35H,10,12,16-17,
    28H2,1-2H3,(H,31,34)/t23-
    ,25-/m1/s1;
    HMFUASPGNDZNJF-ILBGXUMGSA-N    		 CC(C)(N)[CH](N[CH]1CCc2cc(ccc12)C#Cc3ccc
    (Cn4ccnc4CO)cc3)C(=O)NO; CC(C)([C@@H](C(
    =O)NO)N[C@@H]1CCc2c1ccc(c2)C#Cc3ccc(cc3)
    Cn4ccnc4CO)N; CC(C)(N)[C@H](N[C@@H]1CCc2
    cc(ccc12)C#Cc3ccc(Cn4ccnc4CO)cc3)C(=O)NO
    ; CC(C)(C(C(=O)NO)NC1CCc2c1ccc(c2)C#Cc3c
    cc(cc3)Cn4ccnc4CO)N    		 (2~{S})-3-azanyl-2-[[(1~{R})-5-[2-[4-[[2-(hydroxymethyl)imidazol-1-yl]methyl]phenyl]ethynyl]-2,3-dihydro-1~{H}-inden-1-yl]amino]-3-methyl-~{N}-oxidanyl-butanamide
    10750 8Q9
    CHEMBL4792667    		 1 C23 H27 Br N4 O7 S InChI=1S/C23H27BrN4O7S/c1
    -15-17-12-18(27-36(30,31)
    22-11-16(24)3-4-19(22)32-
    2)21(13-20(17)35-26-15)34
    -14-23(29)25-5-6-28-7-9-3
    3-10-8-28/h3-4,11-13,27H,
    5-10,14H2,1-2H3,(H,25,29);
    BONQAYQBVVFMQB-UHFFFAOYSA-N    		 COc1ccc(Br)cc1[S](=O)(=O)Nc2cc3c(C)noc3c
    c2OCC(=O)NCCN4CCOCC4; Cc1c2cc(c(cc2on1)O
    CC(=O)NCCN3CCOCC3)NS(=O)(=O)c4cc(ccc4OC)
    Br    		 2-[[5-[(5-bromanyl-2-methoxy-phenyl)sulfonylamino]-3-methyl-1,2-benzoxazol-6-yl]oxy]-N-(2-morpholin-4-ylethyl)ethanamide
    10751 8QA 0 C11 H20 N2 O4 S InChI=1S/C11H20N2O4S/c12-
    8(11(16)17)4-1-2-7-13-9(1
    8)5-3-6-10(14)15/h8H,1-7,
    12H2,(H,13,18)(H,14,15)(H
    ,16,17)/t8-/m0/s1;
    MFVOLMDATMMURW-QMMMGPOBSA-N    		 C(CCNC(=S)CCCC(=O)O)CC(C(=O)O)N; C(CCNC(
    =S)CCCC(=O)O)C[C@@H](C(=O)O)N; N[CH](CCC
    CNC(=S)CCCC(O)=O)C(O)=O; N[C@@H](CCCCNC(
    =S)CCCC(O)=O)C(O)=O    		 (2S)-2-azanyl-6-[(5-oxidanyl-5-oxidanylidene-pentanethioyl)amino]hexanoic acid
    10752 8QB
    CHEMBL4072622    		 1 C16 H19 N5 O2 InChI=1S/C16H19N5O2/c22-1
    5-14-9-11(10-21(14)6-5-17
    -15)13-1-4-18-16(20-13)19
    -12-2-7-23-8-3-12/h1,4,9-
    10,12H,2-3,5-8H2,(H,17,22
    )(H,18,19,20);
    XDGNKNAACCOKKA-UHFFFAOYSA-N    		 c1cnc(nc1c2cc3n(c2)CCNC3=O)NC4CCOCC4; O=
    C1NCCn2cc(cc12)c3ccnc(NC4CCOCC4)n3    		 7-[2-(oxan-4-ylamino)pyrimidin-4-yl]-3,4-dihydro-2~{H}-pyrrolo[1,2-a]pyrazin-1-one
    10753 8QC
    CHEMBL4781472    		 1 C16 H16 Br N3 O4 S InChI=1S/C16H16BrN3O4S/c1
    -9-11-7-13(12(18-2)8-15(1
    1)24-19-9)20-25(21,22)16-
    6-10(17)4-5-14(16)23-3/h4
    -8,18,20H,1-3H3;
    DVWBDPNOOAMAKK-UHFFFAOYSA-N    		 CNc1cc2onc(C)c2cc1N[S](=O)(=O)c3cc(Br)cc
    c3OC; Cc1c2cc(c(cc2on1)NC)NS(=O)(=O)c3cc
    (ccc3OC)Br    		 5-bromanyl-2-methoxy-N-[3-methyl-6-(methylamino)-1,2-benzoxazol-5-yl]benzenesulfonamide
    10754 8QD
    ZINC000003797548    		 4 C24 H33 N O InChI=1S/C24H33NO/c1-23-1
    1-9-18(26)14-17(23)5-6-19
    -21-8-7-20(16-4-3-13-25-1
    5-16)24(21,2)12-10-22(19)
    23/h3-4,7,13,15,17-19,21-
    22,26H,5-6,8-12,14H2,1-2H
    3/t17-,18+,19-,21-,22-,23
    -,24+/m0/s1;
    UNJQRCXVHBZVTM-PFQGPGDOSA-N    		 C[C]12CC[CH](O)C[CH]1CC[CH]3[CH]2CC[C]4(
    C)[CH]3CC=C4c5cccnc5; CC12CCC(CC1CCC3C2C
    CC4(C3CC=C4c5cccnc5)C)O; C[C@]12CC[C@H](
    C[C@@H]1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CC
    =C4c5cccnc5)C)O; C[C@]12CC[C@@H](O)C[C@@
    H]1CC[C@@H]3[C@@H]2CC[C@@]4(C)[C@H]3CC=C
    4c5cccnc5; c1ccncc1C=4C3(CCC5C2(CCC(O)CC
    2CCC5C3CC=4)C)C    		 (3alpha,5alpha,8alpha)-17-(pyridin-3-yl)androst-16-en-3-ol
    10755 8QE
    CHEMBL2089255
    ZINC000084689624    		 1 C17 H20 N6 O InChI=1S/C17H20N6O/c1-17(
    2,3)23-16-12(9-18)13(19)8
    -14(22-16)21-11-6-4-10(5-
    7-11)15(20)24/h4-8H,1-3H3
    ,(H2,20,24)(H4,19,21,22,2
    3);
    XDEFNAWAKYQBQY-UHFFFAOYSA-N    		 CC(C)(C)Nc1nc(Nc2ccc(cc2)C(N)=O)cc(N)c1C
    #N; CC(C)(C)Nc1c(c(cc(n1)Nc2ccc(cc2)C(=O
    )N)N)C#N    		 4-[[4-azanyl-6-(~{tert}-butylamino)-5-cyano-pyridin-2-yl]amino]benzamide
    10756 8QF 1 C28 H50 O12 S3 InChI=1S/C28H50O12S3/c1-1
    7(8-7-12-26(2,3)4)19-9-10
    -20-18-14-23(38-41(29,30)
    31)22-15-24(39-42(32,33)3
    4)25(40-43(35,36)37)16-28
    (22,6)21(18)11-13-27(19,2
    0)5/h17-25H,7-16H2,1-6H3,
    (H,29,30,31)(H,32,33,34)(
    H,35,36,37)/t17-,18+,19-,
    20-,21+,22-,23+,24+,25+,2
    7-,28-/m1/s1;
    MNVNGGMQJFYHMK-NZLCMVQPSA-N    		 C[C@H](CCCC(C)(C)C)[C@H]1CC[C@@H]2[C@@H]
    3C[C@H](O[S](O)(=O)=O)[C@H]4C[C@H](O[S](
    O)(=O)=O)[C@H](C[C@]4(C)[C@H]3CC[C@]12C)
    O[S](O)(=O)=O; C[CH](CCCC(C)(C)C)[CH]1CC
    [CH]2[CH]3C[CH](O[S](O)(=O)=O)[CH]4C[CH]
    (O[S](O)(=O)=O)[CH](C[C]4(C)[CH]3CC[C]12
    C)O[S](O)(=O)=O; C[C@H](CCCC(C)(C)C)[C@H
    ]1CC[C@H]2[C@@]1(CC[C@H]3[C@H]2C[C@@H]([
    C@@H]4[C@@]3(C[C@@H]([C@H](C4)OS(=O)(=O)
    O)OS(=O)(=O)O)C)OS(=O)(=O)O)C; CC(CCCC(C
    )(C)C)C1CCC2C1(CCC3C2CC(C4C3(CC(C(C4)OS(
    =O)(=O)O)OS(=O)(=O)O)C)OS(=O)(=O)O)C
    10757 8QG
    ZINC000000480671    		 1 C7 H5 Cl N2 S InChI=1S/C7H5ClN2S/c8-7-2
    -1-6(11-7)5-3-9-10-4-5/h1
    -4H,(H,9,10);
    FSGXXIOYDLGFFB-UHFFFAOYSA-N    		 Clc1sc(cc1)c2c[nH]nc2; c1cc(sc1c2c[nH]nc
    2)Cl; c1nncc1c2ccc(Cl)s2    		 4-(5-chlorothiophen-2-yl)-1H-pyrazole
    10758 8QH
    CHEMBL3920024    		 1 C20 H15 Cl2 N O3 InChI=1S/C20H15Cl2NO3/c1-
    10-2-4-11(5-3-10)23-9-14-
    15(24)7-6-12-13-8-16(25)1
    7(21)18(22)20(13)26-19(12
    )14/h2-5,8-9,23,25H,6-7H2
    ,1H3/b14-9+;
    ZCTFVCJEVPAGSA-NTEUORMPSA-N    		 Cc1ccc(N\C=C2/C(=O)CCc3c2oc4c(Cl)c(Cl)c(
    O)cc34)cc1; Cc1ccc(cc1)NC=C2c3c(c4cc(c(c
    (c4o3)Cl)Cl)O)CCC2=O; Cc1ccc(NC=C2C(=O)C
    Cc3c2oc4c(Cl)c(Cl)c(O)cc34)cc1; Cc1ccc(c
    c1)N/C=C\2/c3c(c4cc(c(c(c4o3)Cl)Cl)O)CCC
    2=O    		 (4~{Z})-6,7-bis(chloranyl)-4-[[(4-methylphenyl)amino]methylidene]-8-oxidanyl-1,2-dihydrodibenzofuran-3-one
    10759 8QI
    CHEMBL5221905    		 12 C11 H19 N5 O10 P2 InChI=1S/C11H19N5O10P2/c1
    2-11-14-9-8(10(18)15-11)1
    3-4-16(9)1-6(2-25-5-27(19
    ,20)21)26-3-7(17)28(22,23
    )24/h4,6-7,17H,1-3,5H2,(H
    2,19,20,21)(H2,22,23,24)(
    H3,12,14,15,18)/t6-,7-/m0
    /s1;
    BCERVIXRVPEQOK-BQBZGAKWSA-N    		 c1nc2c(n1C[C@@H](COCP(=O)(O)O)OC[C@@H](O
    )P(=O)(O)O)N=C(NC2=O)N; c1nc2c(n1CC(COCP
    (=O)(O)O)OCC(O)P(=O)(O)O)N=C(NC2=O)N; NC
    1=Nc2n(C[C@@H](COC[P](O)(O)=O)OC[C@@H](O
    )[P](O)(O)=O)cnc2C(=O)N1; O=P(O)(O)COCC(
    OCC(O)P(=O)(O)O)Cn1cnc2c1N=C(N)NC2=O; NC
    1=Nc2n(C[CH](COC[P](O)(O)=O)OC[CH](O)[P]
    (O)(O)=O)cnc2C(=O)N1    		 ({(2S)-3-(2-amino-6-oxo-1,6-dihydro-9H-purin-9-yl)-2-[(2S)-2-hydroxy-2-phosphonoethoxy]propoxy}methyl)phosphonic acid
    10760 8QJ 2 C9 H16 N3 O3 S InChI=1S/C9H15N3O3S/c1-12
    (2,3)7(8(13)14)4-6-5-10-9
    (11-6)16-15/h5,7H,4H2,1-3
    H3,(H2-,10,11,13,14,15)/p
    +1/t7-/m0/s1;
    ZLPHHLCGSBYNCO-ZETCQYMHSA-O    		 C[N+](C)(C)C(Cc1c[nH]c(n1)SO)C(=O)O; C[N
    +](C)(C)[CH](Cc1c[nH]c(SO)n1)C(O)=O; OSc
    1nc(CC(C(=O)O)[N+](C)(C)C)c[NH]1; C[N+](
    C)(C)[C@@H](Cc1c[nH]c(SO)n1)C(O)=O; C[N+
    ](C)(C)[C@@H](Cc1c[nH]c(n1)SO)C(=O)O    		 (1S)-1-carboxy-2-[2-(hydroxysulfanyl)-1H-imidazol-4-yl]-N,N,N-trimethylethan-1-aminium
    10761 8QK
    CHEMBL3942123
    ZINC000100368263    		 1 C20 H13 Cl2 N O4 InChI=1S/C20H13Cl2NO4/c1-
    26-11-4-2-10(3-5-11)23-9-
    13-15(24)7-6-12-17-16(27-
    20(12)13)8-14(21)19(25)18
    (17)22/h2-9,24-25H,1H3/b2
    3-9+;
    UWXKHLVNEQUSFY-NUGSKGIGSA-N    		 COc1ccc(cc1)N=Cc2c(ccc3c2oc4c3c(c(c(c4)C
    l)O)Cl)O; COc1ccc(cc1)N=Cc2c(O)ccc3c2oc4
    cc(Cl)c(O)c(Cl)c34; COc1ccc(cc1)/N=C/c2c
    (ccc3c2oc4c3c(c(c(c4)Cl)O)Cl)O    		 1,3-bis(chloranyl)-6-[(~{E})-(4-methoxyphenyl)iminomethyl]dibenzofuran-2,7-diol
    10762 8QL 1 C19 H30 O2 InChI=1S/C19H30O2/c1-18-7
    -3-4-14(18)13-11-17(21)16
    -10-12(20)5-9-19(16,2)15(
    13)6-8-18/h10,12-15,17,20
    -21H,3-9,11H2,1-2H3/t12-,
    13-,14+,15-,17-,18-,19+/m
    0/s1;
    ILCBKPIQQXGQQW-FHIGQFGOSA-N    		 C[C]12CCC[CH]1[CH]3C[CH](O)C4=C[CH](O)CC
    [C]4(C)[CH]3CC2; CC12CCCC1C3CC(C4=CC(CCC
    4(C3CC2)C)O)O; C[C@@]12CCC[C@@H]1[C@@H]3
    C[C@@H](C4=C[C@H](CC[C@@]4([C@H]3CC2)C)O
    )O; C[C@@]12CCC[C@@H]1[C@@H]3C[C@H](O)C4
    =C[C@@H](O)CC[C@]4(C)[C@H]3CC2    		 (3S,6S,8S,9S,10R,13S,14R)-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,6-diol
    10763 8QM
    ZINC000001270438    		 1 C10 H10 O2 InChI=1S/C10H10O2/c11-10(
    12)9-5-3-8(4-6-9)7-1-2-7/
    h3-7H,1-2H2,(H,11,12);
    GJCRWEAWEDESNZ-UHFFFAOYSA-N    		 OC(=O)c1ccc(cc1)C2CC2; C2(c1ccc(C(O)=O)c
    c1)CC2; c1cc(ccc1C2CC2)C(=O)O    		 4-cyclopropylbenzoic acid
    10764 8QN
    ZINC000059064934    		 1 C14 H21 N6 O9 P InChI=1S/C14H21N6O9P/c1-5
    (21)7(15)14(24)29-30(25,2
    6)27-2-6-9(22)10(23)13(28
    -6)20-4-19-8-11(16)17-3-1
    8-12(8)20/h3-7,9-10,13,21
    -23H,2,15H2,1H3,(H,25,26)
    (H2,16,17,18)/t5-,6-,7+,9
    -,10-,13-/m1/s1;
    YYBNSQASHCKPHX-DWVDDHQFSA-N    		 C[CH](O)[CH](N)C(=O)O[P](O)(=O)OC[CH]1O[
    CH]([CH](O)[CH]1O)n2cnc3c(N)ncnc23; C[C@
    @H](O)[C@H](N)C(=O)O[P](O)(=O)OC[C@H]1O[
    C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23;
    C[C@H]([C@@H](C(=O)OP(=O)(O)OC[C@@H]1[C@
    H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)O)N)
    O; CC(C(C(=O)OP(=O)(O)OCC1C(C(C(O1)n2cnc
    3c2ncnc3N)O)O)N)O    		 [[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] (2~{S},3~{R})-2-azanyl-3-oxidanyl-butanoate
    10765 8QO
    ZINC000005530265    		 4 C11 H14 N2 O2 InChI=1S/C11H14N2O2/c1-7-
    6-12-11(13-7)9-4-3-8(15-2
    )5-10(9)14/h3-5,7,14H,6H2
    ,1-2H3,(H,12,13)/t7-/m1/s
    1;
    GSHCIAWYWVRHMS-SSDOTTSWSA-N    		 C[C@@H]1CN=C(N1)c2ccc(cc2O)OC; COc1ccc(c
    (O)c1)C2=NC[CH](C)N2; COc1ccc(c(O)c1)C2=
    NC[C@@H](C)N2; CC1CN=C(N1)c2ccc(cc2O)OC    		 5-methoxy-2-[(5R)-5-methyl-4,5-dihydro-1H-imidazol-2-yl]phenol
    10766 8QP
    CHEMBL1315939
    ZINC000000057313    		 2 C17 H21 N O3 InChI=1S/C17H21NO3/c1-3-1
    1-6-5-7-12-13-8-9-21-17(4
    -2,10-14(19)20)16(13)18-1
    5(11)12/h5-7,18H,3-4,8-10
    H2,1-2H3,(H,19,20)/t17-/m
    0/s1;
    NNYBQONXHNTVIJ-KRWDZBQOSA-N    		 CCc1cccc2c1[nH]c3c2CCOC3(CC)CC(=O)O; CCc
    1cccc2c3CCO[C](CC)(CC(O)=O)c3[nH]c12; c1
    (CC)c3c(ccc1)c2CCOC(CC(=O)O)(CC)c2n3; CC
    c1cccc2c1[nH]c3c2CCO[C@@]3(CC)CC(=O)O; C
    Cc1cccc2c3CCO[C@@](CC)(CC(O)=O)c3[nH]c12    		 [(1S)-1,8-diethyl-1,3,4,9-tetrahydropyrano[3,4-b]indol-1-yl]acetic acid;
    (S)-Etodolac
    10767 8QQ
    CHEMBL4283787    		 2 C29 H31 F3 N6 O3 InChI=1S/C29H31F3N6O3/c1-
    36-26(21-9-7-19(16-33)8-1
    0-21)24-25(35-36)27(40)38
    (18-34-24)17-28(41)11-13-
    37(14-12-28)23(39)15-22(2
    9(30,31)32)20-5-3-2-4-6-2
    0/h2-10,18,22,41H,11-17,3
    3H2,1H3/t22-/m1/s1;
    RLPQYKGBXQQARM-JOCHJYFZSA-N    		 Cn1nc2C(=O)N(CC3(O)CCN(CC3)C(=O)C[C@H](c
    4ccccc4)C(F)(F)F)C=Nc2c1c5ccc(CN)cc5; Cn
    1nc2C(=O)N(CC3(O)CCN(CC3)C(=O)C[CH](c4cc
    ccc4)C(F)(F)F)C=Nc2c1c5ccc(CN)cc5; Cn1c(
    c2c(n1)C(=O)N(C=N2)CC3(CCN(CC3)C(=O)CC(c
    4ccccc4)C(F)(F)F)O)c5ccc(cc5)CN; Cn1c(c2
    c(n1)C(=O)N(C=N2)CC3(CCN(CC3)C(=O)C[C@H]
    (c4ccccc4)C(F)(F)F)O)c5ccc(cc5)CN    		 3-[4-(aminomethyl)phenyl]-2-methyl-6-[[4-oxidanyl-1-[(3~{R})-4,4,4-tris(fluoranyl)-3-phenyl-butanoyl]piperidin-4-yl]methyl]pyrazolo[4,3-d]pyrimidin-7-one
    10768 8QR
    ZINC000019737051    		 1 C4 H8 N2 O InChI=1S/C4H8N2O/c5-3-1-2
    -6-4(3)7/h3H,1-2,5H2,(H,6
    ,7)/t3-/m1/s1;
    YNDAMDVOGKACTP-GSVOUGTGSA-N    		 N[C@@H]1CCNC1=O; C1CNC(=O)[C@@H]1N; C1CN
    C(=O)C1N; N[CH]1CCNC1=O    		 (3R)-3-aminopyrrolidin-2-one;
    (3R)-3-azanylpyrrolidin-2-one
    10769 8QS
    CHEMBL1716091
    ZINC000000003642    		 2 C17 H21 N O3 InChI=1S/C17H21NO3/c1-3-1
    1-6-5-7-12-13-8-9-21-17(4
    -2,10-14(19)20)16(13)18-1
    5(11)12/h5-7,18H,3-4,8-10
    H2,1-2H3,(H,19,20)/t17-/m
    1/s1;
    NNYBQONXHNTVIJ-QGZVFWFLSA-N    		 CCc1cccc2c1[nH]c3c2CCOC3(CC)CC(=O)O; CCc
    1cccc2c3CCO[C](CC)(CC(O)=O)c3[nH]c12; C1
    COC(CC(O)=O)(CC)c2nc3c(c12)cccc3CC; CCc1
    cccc2c3CCO[C@](CC)(CC(O)=O)c3[nH]c12; CC
    c1cccc2c1[nH]c3c2CCO[C@]3(CC)CC(=O)O    		 [(1R)-1,8-diethyl-1,3,4,9-tetrahydropyrano[3,4-b]indol-1-yl]acetic acid;
    (R)-Etodolac
    10770 8QT
    CHEMBL1922219
    ZINC000003939649    		 1 C19 H27 N7 O InChI=1S/C19H27N7O/c1-5-1
    5(13(4)27)23-19-24-17(21-
    10-14-7-6-8-20-9-14)16-18
    (25-19)26(11-22-16)12(2)3
    /h6-9,11-13,15,27H,5,10H2
    ,1-4H3,(H2,21,23,24,25)/t
    13-,15+/m1/s1;
    SCACHXWSWJBIHG-HIFRSBDPSA-N    		 CCC(C(C)O)Nc1nc(c2c(n1)n(cn2)C(C)C)NCc3c
    ccnc3; CC[C@@H]([C@@H](C)O)Nc1nc(c2c(n1)
    n(cn2)C(C)C)NCc3cccnc3; CC[CH](Nc1nc(NCc
    2cccnc2)c3ncn(C(C)C)c3n1)[CH](C)O; CC[C@
    H](Nc1nc(NCc2cccnc2)c3ncn(C(C)C)c3n1)[C@
    @H](C)O    		 (2~{R},3~{S})-3-[[9-propan-2-yl-6-(pyridin-3-ylmethylamino)purin-2-yl]amino]pentan-2-ol;
    CCT068127
    10771 8QU 1 C12 H12 N4 O5 InChI=1S/C12H12N4O5/c17-1
    2(18)7-2-1-5-15(6-7)8-3-4
    -9(16(19)20)11-10(8)13-21
    -14-11/h3-4,7H,1-2,5-6H2,
    (H,17,18)/t7-/m0/s1;
    OUFPFDCBWRREOT-ZETCQYMHSA-N    		 c1cc(c2c(c1N3CCCC(C3)C(=O)O)non2)[N+](=O
    )[O-]; c1cc(c2c(c1N3CCC[C@@H](C3)C(=O)O)
    non2)[N+](=O)[O-]; OC(=O)[C@H]1CCCN(C1)c
    2ccc(c3nonc23)[N+]([O-])=O; OC(=O)[CH]1C
    CCN(C1)c2ccc(c3nonc23)[N+]([O-])=O    		 (3S)-1-(4-nitro-2,1,3-benzoxadiazol-7-yl)piperidine-3-carboxylic acid
    10772 8QV
    CHEMBL4284110    		 1 C27 H22 N4 O3 InChI=1S/C27H22N4O3/c1-2-
    3-17-10-20(14-29-13-17)19
    -4-5-24-21(11-19)27(16-33
    -26(28)31-27)22-12-23(30-
    15-25(22)34-24)18-6-8-32-
    9-7-18/h4-6,10-15H,7-9,16
    H2,1H3,(H2,28,31)/t27-/m0
    /s1;
    PAMPHNBKOPBUKU-MHZLTWQESA-N    		 CC#Cc1cc(cnc1)c2ccc3c(c2)C4(COC(=N4)N)c5
    cc(ncc5O3)C6=CCOCC6; CC#Cc1cncc(c1)c2ccc
    3Oc4cnc(cc4[C@]5(COC(=N5)N)c3c2)C6=CCOCC
    6; C=1COCCC=1c2ncc3Oc5c(C4(c3c2)COC(=N4)
    N)cc(cc5)c6cncc(c6)C#CC; CC#Cc1cc(cnc1)c
    2ccc3c(c2)[C@@]4(COC(=N4)N)c5cc(ncc5O3)C
    6=CCOCC6; CC#Cc1cncc(c1)c2ccc3Oc4cnc(cc4
    [C]5(COC(=N5)N)c3c2)C6=CCOCC6    		 (5S)-3-(3,6-dihydro-2H-pyran-4-yl)-7-[5-(prop-1-yn-1-yl)pyridin-3-yl]-5'H-spiro[1-benzopyrano[2,3-c]pyridine-5,4'-[1,3]oxazol]-2'-amine
    10773 8QW
    CHEMBL4303241
    ZINC000206769279    		 2 C29 H26 F N5 O4 S InChI=1S/C29H26FN5O4S/c1-
    18(19-4-9-22(30)10-5-19)2
    8(36)31-23-11-6-20(7-12-2
    3)21-8-15-27-33-29(34-35(
    27)17-21)32-25-14-13-24(4
    0(3,37)38)16-26(25)39-2/h
    4-18H,1-3H3,(H,31,36)(H,3
    2,34)/t18-/m1/s1;
    NRJKIOCCERLIDG-GOSISDBHSA-N    		 CC(c1ccc(cc1)F)C(=O)Nc2ccc(cc2)c3ccc4nc(
    nn4c3)Nc5ccc(cc5OC)S(=O)(=O)C; C[C@H](c1
    ccc(cc1)F)C(=O)Nc2ccc(cc2)c3ccc4nc(nn4c3
    )Nc5ccc(cc5OC)S(=O)(=O)C; COc1cc(ccc1Nc2
    nn3cc(ccc3n2)c4ccc(NC(=O)[CH](C)c5ccc(F)
    cc5)cc4)[S](C)(=O)=O; COc1cc(ccc1Nc2nn3c
    c(ccc3n2)c4ccc(NC(=O)[C@H](C)c5ccc(F)cc5
    )cc4)[S](C)(=O)=O    		 (2~{R})-2-(4-fluorophenyl)-~{N}-[4-[2-[(2-methoxy-4-methylsulfonyl-phenyl)amino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]propanamide
    10774 8QX
    CHEMBL1956994
    ZINC000073294106    		 1 C23 H26 Br F N4 O2 InChI=1S/C23H26BrFN4O2/c1
    -14(2)28-10-4-5-16(12-28)
    13-29-15(3)26-19-7-9-21(2
    7-22(19)23(29)30)31-20-8-
    6-17(24)11-18(20)25/h6-9,
    11,14,16H,4-5,10,12-13H2,
    1-3H3/t16-/m0/s1;
    LMBFVVBQYYWDKN-INIZCTEOSA-N    		 CC(C)N1CCC[CH](C1)CN2C(=Nc3ccc(Oc4ccc(Br
    )cc4F)nc3C2=O)C; CC1=Nc2ccc(nc2C(=O)N1CC
    3CCCN(C3)C(C)C)Oc4ccc(cc4F)Br; CC1=Nc2cc
    c(nc2C(=O)N1C[C@H]3CCCN(C3)C(C)C)Oc4ccc(
    cc4F)Br; CC(C)N1CCC[C@@H](C1)CN2C(=Nc3cc
    c(Oc4ccc(Br)cc4F)nc3C2=O)C    		 6-(4-bromanyl-2-fluoranyl-phenoxy)-2-methyl-3-[[(3~{S})-1-propan-2-ylpiperidin-3-yl]methyl]pyrido[3,2-d]pyrimidin-4-one
    10775 8QY
    CHEMBL4467777
    DB14030
    ZINC000642814910    		 3 C19 H27 N3 O2 S InChI=1S/C19H27N3O2S/c1-1
    4(10-16-8-9-25-13-16)21-1
    9(24)20-12-17(22(2)3)11-1
    5-4-6-18(23)7-5-15/h4-9,1
    3-14,17,23H,10-12H2,1-3H3
    ,(H2,20,21,24)/t14-,17-/m
    0/s1;
    MEDBIJOVZJEMBI-YOEHRIQHSA-N    		 CC(Cc1ccsc1)NC(=O)NCC(Cc2ccc(cc2)O)N(C)C
    ; C[CH](Cc1cscc1)NC(=O)NC[CH](Cc2ccc(O)c
    c2)N(C)C; C[C@@H](Cc1cscc1)NC(=O)NC[C@H]
    (Cc2ccc(O)cc2)N(C)C; C[C@@H](Cc1ccsc1)NC
    (=O)NC[C@H](Cc2ccc(cc2)O)N(C)C; Oc1ccc(c
    c1)CC(CNC(=O)NC(C)Cc1ccsc1)N(C)C    		 N-[(2S)-2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]-N'-[(2S)-1-(thiophen-3-yl)propan-2-yl]urea
    10776 8QZ 1 C39 H53 N9 O7 InChI=1S/C39H53N9O7/c1-6-
    30-36(32(7-2)48(44-30)18-
    19-54-22-23-55-21-20-51-3
    )42-38(50)29-12-13-47-33(
    29)11-8-27-25-40-39(43-37
    (27)47)41-31-10-9-28(24-3
    4(31)53-5)45-14-16-46(17-
    15-45)35(49)26-52-4/h9-10
    ,12-13,24-25H,6-8,11,14-2
    3,26H2,1-5H3,(H,42,50)(H,
    40,41,43);
    HHUGOZPGHMQPAB-UHFFFAOYSA-N    		 CCc1nn(CCOCCOCCOC)c(CC)c1NC(=O)c2ccn3c2C
    Cc4cnc(Nc5ccc(cc5OC)N6CCN(CC6)C(=O)COC)n
    c34; CCc1c(c(n(n1)CCOCCOCCOC)CC)NC(=O)c2
    ccn-3c2CCc4c3nc(nc4)Nc5ccc(cc5OC)N6CCN(C
    C6)C(=O)COC    		 ~{N}-[3,5-diethyl-1-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]pyrazol-4-yl]-2-[[2-methoxy-4-[4-(2-methoxyethanoyl)piperazin-1-yl]phenyl]amino]-5,6-dihydropyrimido[4,5-e]indolizine-7-carboxamide
    10777 8R0
    ZINC000013429859    		 1 C17 H16 N2 O2 InChI=1S/C17H16N2O2/c1-19
    -15(11-12-7-3-2-4-8-12)16
    (20)18-14-10-6-5-9-13(14)
    17(19)21/h2-10,15H,11H2,1
    H3,(H,18,20)/t15-/m1/s1;
    KSQNKZMAMGACTL-OAHLLOKOSA-N    		 CN1[CH](Cc2ccccc2)C(=O)Nc3ccccc3C1=O; CN
    1[C@@H](C(=O)Nc2ccccc2C1=O)Cc3ccccc3; CN
    1C(C(=O)Nc2ccccc2C1=O)Cc3ccccc3; CN1[C@H
    ](Cc2ccccc2)C(=O)Nc3ccccc3C1=O    		 (3R)-4-methyl-3-(phenylmethyl)-1,3-dihydro-1,4-benzodiazepine-2,5-dione
    10778 8R1
    ZINC000071621754    		 3 C4 H10 N2 O InChI=1S/C4H10N2O/c1-2-3(
    5)4(6)7/h3H,2,5H2,1H3,(H2
    ,6,7)/t3-/m1/s1;
    HNNJFUDLLWOVKZ-GSVOUGTGSA-N    		 CC[C@H](C(=O)N)N; CCC(C(=O)N)N; CC[CH](N
    )C(N)=O; CC[C@@H](N)C(N)=O    		 (R)-2-Aminobutanamide;
    (2R)-2-azanylbutanamide
    10779 8R2
    CHEMBL3422654
    ZINC000034281222    		 1 C18 H17 N5 O3 InChI=1S/C18H17N5O3/c19-8
    -14-13-7-12(5-6-16(13)23-
    17(14)21)26-11-3-1-10(2-4
    -11)22-18(25)15(20)9-24/h
    1-7,15,23-24H,9,20-21H2,(
    H,22,25)/t15-/m0/s1;
    COLOVWUHIINYEF-HNNXBMFYSA-N    		 c1cc(ccc1NC(=O)C(CO)N)Oc2ccc3c(c2)c(c([n
    H]3)N)C#N; O=C(Nc3ccc(Oc1cc2c(cc1)nc(c2C
    #N)N)cc3)C(N)CO; c1cc(ccc1NC(=O)[C@H](CO
    )N)Oc2ccc3c(c2)c(c([nH]3)N)C#N; N[C@@H](
    CO)C(=O)Nc1ccc(Oc2ccc3[nH]c(N)c(C#N)c3c2
    )cc1; N[CH](CO)C(=O)Nc1ccc(Oc2ccc3[nH]c(
    N)c(C#N)c3c2)cc1    		 (2S)-2-amino-N-[4-[(2-amino-3-cyano-1H-indol-5-yl)oxy]phenyl]-3-hydroxy-propanamide
    10780 8R3
    CHEMBL4302033    		 1 C24 H28 Cl N5 O5 InChI=1S/C24H28ClN5O5/c1-
    29(2)28-21-13-30(14-22(31
    )27-19-6-4-5-15(11-19)24(
    33)34)23(32)17(12-26-21)9
    -16-10-18(25)7-8-20(16)35
    -3/h4-8,10-11,17H,9,12-14
    H2,1-3H3,(H,26,28)(H,27,3
    1)(H,33,34)/t17-/m1/s1;
    STRUTOBZXDUGAL-QGZVFWFLSA-N    		 CN(C)N=C1CN(C(=O)C(CN1)Cc2cc(ccc2OC)Cl)C
    C(=O)Nc3cccc(c3)C(=O)O; CN(C)/N=C\1/CN(C
    (=O)[C@@H](CN1)Cc2cc(ccc2OC)Cl)CC(=O)Nc3
    cccc(c3)C(=O)O; COc1ccc(Cl)cc1C[CH]2CNC(
    CN(CC(=O)Nc3cccc(c3)C(O)=O)C2=O)=NN(C)C;
    COc1ccc(Cl)cc1C[C@@H]2CNC(/CN(CC(=O)Nc3
    cccc(c3)C(O)=O)C2=O)=N\N(C)C    		 3-[2-[(3Z,6R)-6-[(5-chloranyl-2-methoxy-phenyl)methyl]-3-(dimethylhydrazinylidene)-7-oxidanylidene-1,4-diazepan-1-yl]ethanoylamino]benzoic acid
    10781 8R4
    CHEMBL4866741    		 1 C25 H21 N O3 InChI=1S/C25H21NO3/c27-25
    (28)20-11-10-18(12-21(20)
    17-8-4-5-9-17)23-15-29-24
    -22(23)13-19(14-26-24)16-
    6-2-1-3-7-16/h1-3,6-7,10-
    15,17H,4-5,8-9H2,(H,27,28
    );
    GZZXEPJJXLJJEJ-UHFFFAOYSA-N    		 OC(=O)c1ccc(cc1C2CCCC2)c3coc4ncc(cc34)c5
    ccccc5; c1(c(C(O)=O)ccc(c1)c2coc3ncc(cc2
    3)c4ccccc4)C5CCCC5; c1ccc(cc1)c2cc3c(coc
    3nc2)c4ccc(c(c4)C5CCCC5)C(=O)O    		 2-cyclopentyl-4-(5-phenylfuro[2,3-b]pyridin-3-yl)benzoic acid
    10782 8R5
    CHEMBL4091152    		 2 C17 H15 Cl N2 O4 InChI=1S/C17H15ClN2O4/c1-
    10(13-4-2-3-7-19-13)23-16
    -9-15-11(8-12(16)18)14(20
    -24-15)5-6-17(21)22/h2-4,
    7-10H,5-6H2,1H3,(H,21,22)
    /t10-/m1/s1;
    WPAHVUADNLXSOM-SNVBAGLBSA-N    		 CC(c1ccccn1)Oc2cc3c(cc2Cl)c(no3)CCC(=O)O
    ; C[C@H](c1ccccn1)Oc2cc3c(cc2Cl)c(no3)CC
    C(=O)O; C[C@@H](Oc1cc2onc(CCC(O)=O)c2cc1
    Cl)c3ccccn3; C[CH](Oc1cc2onc(CCC(O)=O)c2
    cc1Cl)c3ccccn3    		 3-[5-chloranyl-6-[(1~{R})-1-pyridin-2-ylethoxy]-1,2-benzoxazol-3-yl]propanoic acid
    10783 8R6 2 C22 H25 N5 O9 InChI=1S/C22H25N5O9/c1-12
    -14-6-5-13(25-26-23)8-17(
    14)36-22(35)15(12)9-18(28
    )24-7-3-2-4-16(21(33)34)2
    7(10-19(29)30)11-20(31)32
    /h5-6,8,16H,2-4,7,9-11H2,
    1H3,(H,24,28)(H,29,30)(H,
    31,32)(H,33,34)/t16-/m0/s
    1;
    PXHFYCYQDOVEPO-INIZCTEOSA-N    		 CC1=C(C(=O)Oc2c1ccc(c2)N=[N+]=[N-])CC(=O
    )NCCCC[C@@H](C(=O)O)N(CC(=O)O)CC(=O)O; C
    C1=C(CC(=O)NCCCC[CH](N(CC(O)=O)CC(O)=O)C
    (O)=O)C(=O)Oc2cc(ccc12)N=[N+]=[N-]; CC1=
    C(CC(=O)NCCCC[C@H](N(CC(O)=O)CC(O)=O)C(O
    )=O)C(=O)Oc2cc(ccc12)N=[N+]=[N-]; CC1=C(
    C(=O)Oc2c1ccc(c2)N=[N+]=[N-])CC(=O)NCCCC
    C(C(=O)O)N(CC(=O)O)CC(=O)O    		 (2S)-6-[2-(7-azido-4-methyl-2-oxidanylidene-chromen-3-yl)ethanoylamino]-2-[bis(2-hydroxy-2-oxoethyl)amino]hexanoic acid
    10784 8R7 1 C22 H21 N O3 InChI=1S/C22H21NO3/c1-26-
    16-7-9-18-17(10-11-23-21(
    18)13-16)15-6-8-19(22(24)
    25)20(12-15)14-4-2-3-5-14
    /h6-14H,2-5H2,1H3,(H,24,2
    5);
    ISWSKRZAOHBEDP-UHFFFAOYSA-N    		 c2cc(c(C1CCCC1)cc2c3ccnc4cc(OC)ccc34)C(O
    )=O; COc1ccc2c(c1)nccc2c3ccc(C(O)=O)c(c3
    )C4CCCC4; COc1ccc2c(ccnc2c1)c3ccc(c(c3)C
    4CCCC4)C(=O)O    		 2-cyclopentyl-4-(7-methoxyquinolin-4-yl)benzoic acid
    10785 8R8
    CHEMBL4070212
    ZINC000473155182    		 2 C17 H15 Cl N2 O5 InChI=1S/C17H15ClN2O5/c1-
    10(12-4-2-3-6-19-12)24-14
    -9-15-13(8-11(14)18)20(17
    (23)25-15)7-5-16(21)22/h2
    -4,6,8-10H,5,7H2,1H3,(H,2
    1,22)/t10-/m1/s1;
    PVGOQRJICUIPTG-SNVBAGLBSA-N    		 CC(c1ccccn1)Oc2cc3c(cc2Cl)N(C(=O)O3)CCC(
    =O)O; C[CH](Oc1cc2OC(=O)N(CCC(O)=O)c2cc1
    Cl)c3ccccn3; C[C@@H](Oc1cc2OC(=O)N(CCC(O
    )=O)c2cc1Cl)c3ccccn3; C[C@H](c1ccccn1)Oc
    2cc3c(cc2Cl)N(C(=O)O3)CCC(=O)O    		 3-[5-chloranyl-2-oxidanylidene-6-[(1~{R})-1-pyridin-2-ylethoxy]-1,3-benzoxazol-3-yl]propanoic acid
    10786 8R9 2 C15 H19 N3 O10 S InChI=1S/C15H19N3O10S/c1-
    8(19)16-11-13(21)12(20)10
    (7-26-29(23,24)25)27-14(1
    1)18-28-15(22)17-9-5-3-2-
    4-6-9/h2-6,10-13,20-21H,7
    H2,1H3,(H,16,19)(H,17,22)
    (H,23,24,25)/t10-,11-,12-
    ,13-/m1/s1;
    CQRQAZDSYYFJGD-FDYHWXHSSA-N    		 CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](OC1=NOC
    (=O)Nc2ccccc2)COS(=O)(=O)O)O)O; CC(=O)NC
    1C(C(C(OC1=NOC(=O)Nc2ccccc2)COS(=O)(=O)O
    )O)O; CC(=O)N[CH]1[CH](O)[CH](O)[CH](CO[
    S](O)(=O)=O)OC1=NOC(=O)Nc2ccccc2; CC(=O)
    N[C@@H]/1[C@@H](O)[C@H](O)[C@@H](CO[S](O
    )(=O)=O)OC/1=N/OC(=O)Nc2ccccc2    		 [[(3R,4R,5S,6R)-3-acetamido-4,5-bis(oxidanyl)-6-(sulfooxymethyl)oxan-2-ylidene]amino] N-phenylcarbamate
    10787 8RA
    ZINC000005631789    		 2 C11 H15 N3 O InChI=1S/C11H15N3O/c1-10(
    15)13-6-8-14(9-7-13)11-4-
    2-3-5-12-11/h2-5H,6-9H2,1
    H3;
    LJEYUIVXISYCFI-UHFFFAOYSA-N    		 CC(=O)N1CCN(CC1)c2ccccn2; N1(C(C)=O)CCN(
    CC1)c2ncccc2    		 1-[4-(pyridin-2-yl)piperazin-1-yl]ethan-1-one
    10788 8RB
    CHEMBL4081917    		 2 C17 H16 Cl N3 O4 InChI=1S/C17H16ClN3O4/c1-
    9-3-4-13(20-19-9)10(2)24-
    16-8-15-11(7-12(16)18)14(
    21-25-15)5-6-17(22)23/h3-
    4,7-8,10H,5-6H2,1-2H3,(H,
    22,23)/t10-/m1/s1;
    YWASLAPMFGBZQP-SNVBAGLBSA-N    		 Cc1ccc(nn1)[C@@H](C)Oc2cc3c(cc2Cl)c(no3)
    CCC(=O)O; Cc1ccc(nn1)C(C)Oc2cc3c(cc2Cl)c
    (no3)CCC(=O)O; C[CH](Oc1cc2onc(CCC(O)=O)
    c2cc1Cl)c3ccc(C)nn3; C[C@@H](Oc1cc2onc(C
    CC(O)=O)c2cc1Cl)c3ccc(C)nn3    		 3-[5-chloranyl-6-[(1~{R})-1-(6-methylpyridazin-3-yl)ethoxy]-1,2-benzoxazol-3-yl]propanoic acid
    10789 8RC
    CHEMBL3663929
    DB12036
    ZINC000205341959    		 5 C30 H42 N8 O3 InChI=1S/C30H42N8O3/c1-4-
    25-30(41-24-12-15-38(20-2
    4)26(39)5-2)34-29(27(33-2
    5)28(31)40)32-21-6-8-22(9
    -7-21)36-13-10-23(11-14-3
    6)37-18-16-35(3)17-19-37/
    h5-9,23-24H,2,4,10-20H2,1
    ,3H3,(H2,31,40)(H,32,34)/
    t24-/m1/s1;
    QKDCLUARMDUUKN-XMMPIXPASA-N    		 CCc1c(nc(c(n1)C(=O)N)Nc2ccc(cc2)N3CCC(CC
    3)N4CCN(CC4)C)O[C@@H]5CCN(C5)C(=O)C=C; C
    Cc1nc(C(N)=O)c(Nc2ccc(cc2)N3CCC(CC3)N4CC
    N(C)CC4)nc1O[CH]5CCN(C5)C(=O)C=C; CCc1c(
    nc(c(n1)C(=O)N)Nc2ccc(cc2)N3CCC(CC3)N4CC
    N(CC4)C)OC5CCN(C5)C(=O)C=C; CCc1nc(C(N)=
    O)c(Nc2ccc(cc2)N3CCC(CC3)N4CCN(C)CC4)nc1
    O[C@@H]5CCN(C5)C(=O)C=C    		 6-ethyl-3-[[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]amino]-5-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]oxy-pyrazin e-2-carboxamide;
    Naquotinib
    10790 8RD 3 C26 H30 F N7 O3 InChI=1S/C26H30FN7O3/c1-1
    7-20(25(31-32(17)3)26(35)
    33-9-12-36-13-10-33)8-11-
    37-22-14-19(27)5-6-21(22)
    18-4-7-23-29-30-24(15-28-
    2)34(23)16-18/h4-7,14,16,
    28H,8-13,15H2,1-3H3;
    NIWAAHIPMDGEGU-UHFFFAOYSA-N    		 c2(cn1c(CNC)nnc1cc2)c3ccc(cc3OCCc4c(nn(c
    4C)C)C(N5CCOCC5)=O)F; CNCc1nnc2ccc(cn12)
    c3ccc(F)cc3OCCc4c(C)n(C)nc4C(=O)N5CCOCC5
    ; Cc1c(c(nn1C)C(=O)N2CCOCC2)CCOc3cc(ccc3
    c4ccc5nnc(n5c4)CNC)F    		 {4-[2-(5-fluoro-2-{3-[(methylamino)methyl][1,2,4]triazolo[4,3-a]pyridin-6-yl}phenoxy)ethyl]-1,5-dimethyl-1H-pyrazol-3-yl}(morpholin-4-yl)methanone
    10791 8RE 0 C6 H14 N2 O4 InChI=1S/C6H14N2O4/c7-2-1
    -3(9)5(10)4(8)6(11)12/h3-
    5,9-10H,1-2,7-8H2,(H,11,1
    2)/t3-,4-,5-/m0/s1;
    ALWBRQWTMGZSIM-YUPRTTJUSA-N    		 C(CN)[C@@H]([C@@H]([C@@H](C(=O)O)N)O)O;
    NCC[CH](O)[CH](O)[CH](N)C(O)=O; NCC[C@H]
    (O)[C@H](O)[C@H](N)C(O)=O; C(CN)C(C(C(C(
    =O)O)N)O)O    		 3,4-dihydroxylysine
    10792 8RH
    CHEMBL4456085
    ZINC000221039372    		 2 C27 H24 F5 N5 O3 InChI=1S/C27H24F5N5O3/c1-
    14-11-15(3-6-17(14)26(38)
    35-16-4-5-16)19-13-34-25-
    18(33-10-9-27(30,31)32)12
    -22(36-37(19)25)40-21-8-7
    -20(39-2)23(28)24(21)29/h
    3,6-8,11-13,16,33H,4-5,9-
    10H2,1-2H3,(H,35,38);
    WNEILUNVMHVMPH-UHFFFAOYSA-N    		 Cc1cc(ccc1C(=O)NC2CC2)c3cnc4n3nc(cc4NCCC
    (F)(F)F)Oc5ccc(c(c5F)F)OC; COc1ccc(Oc2cc
    (NCCC(F)(F)F)c3ncc(n3n2)c4ccc(c(C)c4)C(=
    O)NC5CC5)c(F)c1F    		 BAY 1217389
    10793 8RI 1 C24 H26 N2 O2 InChI=1S/C24H26N2O2/c1-26
    (2)21(16-18-10-13-22(27)1
    4-11-18)17-25-24(28)15-12
    -20-8-5-7-19-6-3-4-9-23(1
    9)20/h3-15,21,27H,16-17H2
    ,1-2H3,(H,25,28)/b15-12+/
    t21-/m0/s1;
    QWQSTUJMJIXJJS-NKSQBSFPSA-N    		 CN(C)C(Cc1ccc(cc1)O)CNC(=O)C=Cc2cccc3c2c
    ccc3; Oc1ccc(CC(CNC(=O)/C=C/c2cccc3ccccc
    32)N(C)C)cc1; CN(C)[CH](CNC(=O)C=Cc1cccc
    2ccccc12)Cc3ccc(O)cc3; CN(C)[C@@H](Cc1cc
    c(cc1)O)CNC(=O)/C=C/c2cccc3c2cccc3; CN(C
    )[C@H](CNC(=O)\C=C\c1cccc2ccccc12)Cc3ccc
    (O)cc3    		 (2E)-N-[(2S)-2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]-3-(naphthalen-1-yl)prop-2-enamide
    10794 8RJ 0 C8 H13 N2 O7 P InChI=1S/C8H13N2O7P/c1-5-
    2-10(8(13)9-7(5)12)3-6(11
    )4-17-18(14,15)16/h2,6,11
    H,3-4H2,1H3,(H,9,12,13)(H
    2,14,15,16)/t6-/m1/s1;
    WWYWEFRSGDVKHI-ZCFIWIBFSA-N    		 P(OCC(CN1C(NC(=O)C(C)=C1)=O)O)(O)(O)=O;
    CC1=CN(C(=O)NC1=O)C[C@H](COP(=O)(O)O)O;
    CC1=CN(C[CH](O)CO[P](O)(O)=O)C(=O)NC1=O;
    CC1=CN(C[C@@H](O)CO[P](O)(O)=O)C(=O)NC1
    =O; CC1=CN(C(=O)NC1=O)CC(COP(=O)(O)O)O    		 (R)-1'-(2',3'-DIHYDROXYPROPYL)-THYMINE
    10795 8RK
    CHEMBL3634598
    ZINC000473155236    		 2 C11 H10 Cl N O4 InChI=1S/C11H10ClNO4/c1-6
    -4-9-8(5-7(6)12)13(11(16)
    17-9)3-2-10(14)15/h4-5H,2
    -3H2,1H3,(H,14,15);
    QPMPFAMMRAXUAV-UHFFFAOYSA-N    		 Cc1cc2c(cc1Cl)N(C(=O)O2)CCC(=O)O; Cc1cc2
    OC(=O)N(CCC(O)=O)c2cc1Cl    		 3-(5-chloranyl-6-methyl-2-oxidanylidene-1,3-benzoxazol-3-yl)propanoic acid
    10796 8RM
    ZINC000039225887    		 2 C11 H10 N2 O InChI=1S/C11H10N2O/c1-12-
    11(14)9-6-8-4-2-3-5-10(8)
    13-7-9/h2-7H,1H3,(H,12,14
    );
    PEYHZNNTTOIDDW-UHFFFAOYSA-N    		 N(C(=O)c2cc1ccccc1nc2)C; CNC(=O)c1cc2ccc
    cc2nc1; CNC(=O)c1cnc2ccccc2c1    		 N-methylquinoline-3-carboxamide
    10797 8RN
    CHEMBL4287739    		 2 C22 H24 Br N3 O3 S InChI=1S/C22H24BrN3O3S/c1
    -15(16-5-3-2-4-6-16)11-18
    (27)25-9-7-22(29,8-10-25)
    13-26-14-24-19-17(23)12-3
    0-20(19)21(26)28/h2-6,12,
    14-15,29H,7-11,13H2,1H3/t
    15-/m1/s1;
    NRRXSEFLOFZNSO-OAHLLOKOSA-N    		 C[C@H](CC(=O)N1CCC(CC1)(CN2C=Nc3c(csc3C2
    =O)Br)O)c4ccccc4; C[CH](CC(=O)N1CCC(O)(C
    C1)CN2C=Nc3c(Br)csc3C2=O)c4ccccc4; C[C@H
    ](CC(=O)N1CCC(O)(CC1)CN2C=Nc3c(Br)csc3C2
    =O)c4ccccc4; CC(CC(=O)N1CCC(CC1)(CN2C=Nc
    3c(csc3C2=O)Br)O)c4ccccc4    		 7-bromanyl-3-[[4-oxidanyl-1-[(3~{R})-3-phenylbutanoyl]piperidin-4-yl]methyl]thieno[3,2-d]pyrimidin-4-one
    10798 8RO 0 C10 H15 N2 O6 P S InChI=1S/C10H15N2O6PS/c1-
    5-3-11(10(14)12-9(5)20-12
    )8-2-6(13)7(18-8)4-17-19(
    15)16/h6-8,13,15-16H,2-4H
    2,1H3/t6-,7+,8+,12?/m0/s1;
    GSELOCGYYRGWPL-AARIFPKGSA-N    		 CC1=C2N(S2)C(=O)N(C1)C3CC(C(O3)COP(O)O)O
    ; CC1=C2N(S2)C(=O)N(C1)[C@H]3C[C@@H]([C@
    H](O3)COP(O)O)O; CC1=C2SN2C(=O)N(C1)[C@H
    ]3C[C@H](O)[C@@H](COP(O)O)O3; CC1=C2SN2C
    (=O)N(C1)[CH]3C[CH](O)[CH](COP(O)O)O3    		 [(2~{R},3~{S},5~{R})-5-(5-methyl-2-oxidanylidene-7-thia-1,3-diazabicyclo[4.1.0]hept-5-en-3-yl)-3-oxidanyl-oxolan-2-yl]methyl dihydrogen phosphite
    10799 8RP
    ZINC000004085022    		 2 C13 H17 N O3 InChI=1S/C13H17NO3/c1-9(1
    5)14-5-4-10-6-12(16-2)13(
    17-3)7-11(10)8-14/h6-7H,4
    -5,8H2,1-3H3;
    OZIRLMGKOFMCJS-UHFFFAOYSA-N    		 N2(C(C)=O)CCc1cc(c(cc1C2)OC)OC; COc1cc2C
    CN(Cc2cc1OC)C(C)=O; CC(=O)N1CCc2cc(c(cc2
    C1)OC)OC    		 1-(6,7-dimethoxy-3,4-dihydroisoquinolin-2(1H)-yl)ethan-1-one
    10800 8RQ 1 C33 H46 Cl N3 O5 S2 InChI=1S/C33H46ClN3O5S2/c
    1-26(38)29(23-35-2)11-8-2
    2-36(24-27-9-4-3-5-10-27)
    43(39,40)32-18-20-33(21-1
    9-32)44(41,42)37(31-12-6-
    7-13-31)25-28-14-16-30(34
    )17-15-28/h14-21,23,27,31
    ,38H,3-13,22,24-25H2,1-2H
    3/b29-26-,35-23+;
    BJGXSIOLQNSMNV-ATLOAHSKSA-N    		 CC(=C(CCCN(CC1CCCCC1)S(=O)(=O)c2ccc(cc2)
    S(=O)(=O)N(Cc3ccc(cc3)Cl)C4CCCC4)C=NC)O;
    CN=CC(CCCN(CC1CCCCC1)[S](=O)(=O)c2ccc(c
    c2)[S](=O)(=O)N(Cc3ccc(Cl)cc3)C4CCCC4)=C
    (C)O; C/C(=C(\CCCN(CC1CCCCC1)S(=O)(=O)c2
    ccc(cc2)S(=O)(=O)N(Cc3ccc(cc3)Cl)C4CCCC4
    )/C=N/C)/O; CN=CC(/CCCN(CC1CCCCC1)[S](=O
    )(=O)c2ccc(cc2)[S](=O)(=O)N(Cc3ccc(Cl)cc
    3)C4CCCC4)=C(/C)O    		 ~{N}4-[(4-chlorophenyl)methyl]-~{N}1-(cyclohexylmethyl)-~{N}4-cyclopentyl-~{N}1-[(~{Z})-4-[(~{E})-methyliminomethyl]-5-oxidanyl-hex-4-enyl]benzene-1,4-disulfonamide
    Reference:
  • Chengxin Zhang, Xi Zhang, Peter L Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023)(download the PDF file).
  • Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).

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