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  • The 3-letter Ligand ID follows the Chemical Component Dictionary (CCD) used by the PDB database. When availble, the Ligand ID from ChEMBL, DrugBank, and ZINC databases are also listed in the form of CHEMBL*, DB*, and ZINC*, respectively. Click on the Ligand ID to view the ligand at RCSB PDB, ChEMBL, DrugBank or ZINC.
  • Count is the number of BioLiP entries with the ligand. The full statistics is available at lig_frequency.txt. Click Count to search the ligand through BioLiP.
  • If multiple SMILES strings exists for the same ligand, different SMILES are separated by semicolon ";".

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    [Click to hide 2D diagrams for ligand structures]
    # ID Count Chemical
    formula     		InChI;
    InChIKey     		SMILES Ligand
    Name
    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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