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

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    [Click to show 2D diagrams for ligand structures]
    # ID Count Chemical
    formula     		InChI;
    InChIKey     		SMILES Ligand
    Name
    38001 U2E
    CHEMBL4217805    		 2 C25 H31 N3 O6 InChI=1S/C25H31N3O6/c1-4-
    33-23-8-5-18(17(2)29)16-2
    1(23)27-24(30)19-6-7-22(2
    0(15-19)25(31)32-3)34-14-
    13-28-11-9-26-10-12-28/h5
    -8,15-16,26H,4,9-14H2,1-3
    H3,(H,27,30);
    LQHWWGHAUAZICR-UHFFFAOYSA-N    		 CCOc1ccc(cc1NC(=O)c2ccc(OCCN3CCNCC3)c(c2
    )C(=O)OC)C(C)=O; CCOc1ccc(cc1NC(=O)c2ccc
    (c(c2)C(=O)OC)OCCN3CCNCC3)C(=O)C    		 methyl 5-[(5-ethanoyl-2-ethoxy-phenyl)carbamoyl]-2-(2-piperazin-1-ylethoxy)benzoate
    38002 U2F
    CHEMBL593830
    DB03488
    ZINC000016051573    		 49 C15 H23 F N2 O16 P2 InChI=1S/C15H23FN2O16P2/c
    16-8-11(23)9(21)5(3-19)32
    -14(8)33-36(28,29)34-35(2
    6,27)30-4-6-10(22)12(24)1
    3(31-6)18-2-1-7(20)17-15(
    18)25/h1-2,5-6,8-14,19,21
    -24H,3-4H2,(H,26,27)(H,28
    ,29)(H,17,20,25)/t5-,6-,8
    -,9-,10-,11-,12-,13-,14-/
    m1/s1;
    NGTCPFGWXMBZEP-NQQHDEILSA-N    		 O=P(OC1OC(C(O)C(O)C1F)CO)(O)OP(=O)(O)OCC
    3OC(N2C=CC(=O)NC2=O)C(O)C3O; C1=CN(C(=O)
    NC1=O)C2C(C(C(O2)COP(=O)(O)OP(=O)(O)OC3C
    (C(C(C(O3)CO)O)O)F)O)O; OC[C@H]1O[C@H](O
    [P@](O)(=O)O[P@@](O)(=O)OC[C@H]2O[C@H]([
    C@H](O)[C@@H]2O)N3C=CC(=O)NC3=O)[C@H](F)
    [C@@H](O)[C@@H]1O; C1=CN(C(=O)NC1=O)[C@H
    ]2[C@@H]([C@@H]([C@H](O2)CO[P@@](=O)(O)O
    [P@](=O)(O)O[C@@H]3[C@@H]([C@H]([C@@H]([
    C@H](O3)CO)O)O)F)O)O; OC[CH]1O[CH](O[P](
    O)(=O)O[P](O)(=O)OC[CH]2O[CH]([CH](O)[CH
    ]2O)N3C=CC(=O)NC3=O)[CH](F)[CH](O)[CH]1O    		 URIDINE-5'-DIPHOSPHATE-2-DEOXY-2-FLUORO-ALPHA-D-GLUCOSE
    38003 U2G
    DB04514
    ZINC000058661254    		 7 C19 H24 N7 O13 P InChI=1S/C19H24N7O13P/c20
    -18-23-14-9(15(32)24-18)2
    1-5-26(14)16-12(31)10(29)
    7(38-16)4-36-40(34,35)39-
    13-11(30)6(3-27)37-17(13)
    25-2-1-8(28)22-19(25)33/h
    1-2,5-7,10-13,16-17,27,29
    -31H,3-4H2,(H,34,35)(H,22
    ,28,33)(H3,20,23,24,32)/t
    6-,7-,10-,11-,12-,13-,16-
    ,17-/m1/s1;
    DFYLLEBFVZTKHD-VMIOUTBZSA-N    		 c1nc2c(n1[C@H]3[C@@H]([C@@H]([C@H](O3)CO
    [P@](=O)(O)O[C@@H]4[C@@H]([C@H](O[C@H]4N
    5C=CC(=O)NC5=O)CO)O)O)O)N=C(NC2=O)N; NC1
    =Nc2n(cnc2C(=O)N1)[C@@H]3O[C@H](CO[P@@](
    O)(=O)O[C@@H]4[C@H](O)[C@@H](CO)O[C@H]4N
    5C=CC(=O)NC5=O)[C@@H](O)[C@H]3O; c1nc2c(
    n1C3C(C(C(O3)COP(=O)(O)OC4C(C(OC4N5C=CC(
    =O)NC5=O)CO)O)O)O)N=C(NC2=O)N; NC1=Nc2n(
    cnc2C(=O)N1)[CH]3O[CH](CO[P](O)(=O)O[CH]
    4[CH](O)[CH](CO)O[CH]4N5C=CC(=O)NC5=O)[C
    H](O)[CH]3O; O=C1C=CN(C(=O)N1)C5OC(CO)C(
    O)C5OP(=O)(O)OCC4OC(n3cnc2c3N=C(N)NC2=O)
    C(O)C4O    		 URIDYLYL-2'-5'-PHOSPHO-GUANOSINE;
    PHOSPHORIC ACID-2'-[2'-DEOXY-URIDINE]ESTER-5'-GUANOSINE ESTER
    38004 U2H 2 C20 H24 N2 O InChI=1S/C20H24N2O/c1-3-1
    1-22(2)14-17-13-21-20-10-
    9-18(12-19(17)20)23-15-16
    -7-5-4-6-8-16/h4-10,12-13
    ,21H,3,11,14-15H2,1-2H3;
    IWUWPBUWKVJQPU-UHFFFAOYSA-N    		 CCCN(C)Cc1c[nH]c2c1cc(cc2)OCc3ccccc3; CC
    CN(C)Cc1c[nH]c2ccc(OCc3ccccc3)cc12    		 ~{N}-methyl-~{N}-[(5-phenylmethoxy-1~{H}-indol-3-yl)methyl]propan-1-amine
    38005 U2I 1 C20 H19 N3 O2 InChI=1S/C20H19N3O2/c1-14
    -12-23(13-16-7-3-5-9-19(1
    6)25-14)20(24)22-18-11-21
    -10-15-6-2-4-8-17(15)18/h
    2-11,14H,12-13H2,1H3,(H,2
    2,24)/t14-/m0/s1;
    GDUZGWMNCDBRFJ-AWEZNQCLSA-N    		 C[CH]1CN(Cc2ccccc2O1)C(=O)Nc3cncc4ccccc3
    4; C[C@H]1CN(Cc2ccccc2O1)C(=O)Nc3cncc4c3
    cccc4; O=C(Nc1cncc2ccccc21)N1Cc2ccccc2OC
    (C)C1; C[C@H]1CN(Cc2ccccc2O1)C(=O)Nc3cnc
    c4ccccc34; CC1CN(Cc2ccccc2O1)C(=O)Nc3cnc
    c4c3cccc4    		 (2S)-N-(isoquinolin-4-yl)-2-methyl-2,3-dihydro-1,4-benzoxazepine-4(5H)-carboxamide
    38006 U2J
    CHEMBL4645901    		 4 C23 H24 N10 O5 S InChI=1S/C23H24N10O5S/c1-
    24-19(35)15-10-39-21(26-1
    5)16-7-13(25-20(36)14-8-1
    7(34)32(2)23(38)27-14)9-3
    3(16)22(37)12-5-3-11(4-6-
    12)18-28-30-31-29-18/h3-6
    ,10,13-14,16H,7-9H2,1-2H3
    ,(H,24,35)(H,25,36)(H,27,
    38)(H,28,29,30,31)/t13-,1
    4-,16-/m0/s1;
    SYFLGRBSBZONAM-DZKIICNBSA-N    		 CNC(=O)c1csc(n1)[CH]2C[CH](CN2C(=O)c3ccc
    (cc3)c4[nH]nnn4)NC(=O)[CH]5CC(=O)N(C)C(=
    O)N5; c1cc(ccc1c2nnnn2)C(=O)N4CC(CC4c3nc
    (cs3)C(NC)=O)NC(C5CC(=O)N(C(N5)=O)C)=O;
    CNC(=O)c1csc(n1)[C@@H]2C[C@@H](CN2C(=O)c
    3ccc(cc3)c4[nH]nnn4)NC(=O)[C@@H]5CC(=O)N
    (C(=O)N5)C; CNC(=O)c1csc(n1)[C@@H]2C[C@@
    H](CN2C(=O)c3ccc(cc3)c4[nH]nnn4)NC(=O)[C
    @@H]5CC(=O)N(C)C(=O)N5; CNC(=O)c1csc(n1)
    C2CC(CN2C(=O)c3ccc(cc3)c4[nH]nnn4)NC(=O)
    C5CC(=O)N(C(=O)N5)C    		 (4S)-1-methyl-N-{(3S,5S)-5-[4-(methylcarbamoyl)-1,3-thiazol-2-yl]-1-[4-(1H-tetrazol-5-yl)benzene-1-carbonyl]pyrrolidin-3-yl}-2,6-dioxohexahydropyrimidine-4-carboxamide
    38007 U2K
    CHEMBL3809834
    ZINC000653836241    		 2 C16 H15 N3 O2 InChI=1S/C16H15N3O2/c1-10
    -15(16-19(17-10)7-8-21-16
    )13-9-18(11(2)20)14-6-4-3
    -5-12(13)14/h3-6,9H,7-8H2
    ,1-2H3;
    RVHAVBXZRUCGCC-UHFFFAOYSA-N    		 Cc1c(c2n(n1)CCO2)c3cn(c4c3cccc4)C(=O)C;
    CC(=O)n1cc(c2ccccc12)c3c(C)nn4CCOc34    		 1-[3-(6-Methyl-2,3-dihydropyrazolo[5,1-b][1,3]oxazol-7-yl)indol-1-yl]ethanone
    38008 U2L
    ZINC000058650837    		 0 C13 H21 N2 O10 P InChI=1S/C13H21N2O10P/c1-
    7-5-15(13(18)14-11(7)17)1
    2-9(16)10(23-4-3-22-2)8(2
    5-12)6-24-26(19,20)21/h5,
    8-10,12,16H,3-4,6H2,1-2H3
    ,(H,14,17,18)(H2,19,20,21
    )/t8-,9-,10-,12-/m1/s1;
    KIDCHLZJMPQNHC-DNRKLUKYSA-N    		 CC1=CN(C(=O)NC1=O)C2C(C(C(O2)COP(=O)(O)O
    )OCCOC)O; COCCO[C@H]1[C@@H](O)[C@@H](O[C
    @@H]1CO[P](O)(O)=O)N2C=C(C)C(=O)NC2=O; C
    OCCO[CH]1[CH](O)[CH](O[CH]1CO[P](O)(O)=O
    )N2C=C(C)C(=O)NC2=O; CC1=CN(C(=O)NC1=O)[
    C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)
    OCCOC)O; O=C1NC(=O)N(C=C1C)C2OC(C(OCCOC)
    C2O)COP(=O)(O)O    		 5-METHYL-3'-O-METHOXYETHYL URIDINE-5'-MONOPHOSPHATE
    38009 U2M 0 C7 H15 N O2 S InChI=1S/C7H15NO2S/c8-6(7
    (9)10)4-2-1-3-5-11/h6,11H
    ,1-5,8H2,(H,9,10)/t6-/m0/
    s1;
    QICNSJMVLZSQPX-LURJTMIESA-N    		 NC(C(O)=O)CCCCCS; C(CCC(C(=O)O)N)CCS; N[
    CH](CCCCCS)C(O)=O; C(CC[C@@H](C(=O)O)N)C
    CS; N[C@@H](CCCCCS)C(O)=O    		 (2S)-2-amino-7-sulfanylheptanoic acid
    38010 U2N 0 C9 H14 N3 O8 P InChI=1S/C9H14N3O8P/c10-6
    -7(14)4(3-19-21(16,17)18)
    20-8(6)12-2-1-5(13)11-9(1
    2)15/h1-2,4,6-8,14H,3,10H
    2,(H,11,13,15)(H2,16,17,1
    8)/t4-,6-,7-,8-/m1/s1;
    OWNKJJAVEHMKCW-XVFCMESISA-N    		 C1=CN(C(=O)NC1=O)C2C(C(C(O2)COP(=O)(O)O)
    O)N; N[C@@H]1[C@H](O)[C@@H](CO[P](O)(O)=
    O)O[C@H]1N2C=CC(=O)NC2=O; O=P(O)(O)OCC2O
    C(N1C(=O)NC(=O)C=C1)C(N)C2O; C1=CN(C(=O)
    NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=
    O)(O)O)O)N; N[CH]1[CH](O)[CH](CO[P](O)(O
    )=O)O[CH]1N2C=CC(=O)NC2=O    		 2'-AMINO-2'-DEOXYURIDINE 5'-(DIHYDROGEN PHOSPHATE)
    38011 U2O 1 C15 H17 Cl N4 O2 InChI=1S/C15H17ClN4O2/c1-
    3-6-17-15-18-12-5-4-10(16
    )8-11(12)13(19-15)7-9(2)1
    4(21)20-22/h3-5,8-9,22H,1
    ,6-7H2,2H3,(H,20,21)(H,17
    ,18,19)/t9-/m1/s1;
    VGJWDXMUBQZRCH-SECBINFHSA-N    		 CC(Cc1c2cc(ccc2nc(n1)NCC=C)Cl)C(=O)NO; C
    [C@H](Cc1c2cc(ccc2nc(n1)NCC=C)Cl)C(=O)NO
    ; C[C@H](Cc1nc(NCC=C)nc2ccc(Cl)cc12)C(=O
    )NO; C[CH](Cc1nc(NCC=C)nc2ccc(Cl)cc12)C(
    =O)NO    		 (2~{R})-3-[6-chloranyl-2-(prop-2-enylamino)quinazolin-4-yl]-2-methyl-~{N}-oxidanyl-propanamide
    38012 U2P
    CHEMBL447360
    ZINC000004095997    		 11 C9 H13 N2 O9 P InChI=1S/C9H13N2O9P/c12-3
    -4-6(14)7(20-21(16,17)18)
    8(19-4)11-2-1-5(13)10-9(1
    1)15/h1-2,4,6-8,12,14H,3H
    2,(H,10,13,15)(H2,16,17,1
    8)/t4-,6-,7-,8-/m1/s1;
    HQIDPEYTETUCNF-XVFCMESISA-N    		 O=C1NC(=O)N(C=C1)C2OC(C(O)C2OP(=O)(O)O)C
    O; C1=CN(C(=O)NC1=O)C2C(C(C(O2)CO)O)OP(=
    O)(O)O; OC[CH]1O[CH]([CH](O[P](O)(O)=O)[
    CH]1O)N2C=CC(=O)NC2=O; C1=CN(C(=O)NC1=O)
    [C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)OP(=O)
    (O)O; OC[C@H]1O[C@H]([C@H](O[P](O)(O)=O)
    [C@@H]1O)N2C=CC(=O)NC2=O    		 PHOSPHORIC ACID MONO-[2-(2,4-DIOXO-3,4-DIHYDRO-2H-PYRIMIDIN-1-YL)-4-HYDROXY-5-HYDROXYMETHYL-TETRAHYDRO-FURAN-3-YL] ESTER;
    URIDINE-2'-PHOSPHATE;
    2'-URIDINEMONOPHOSPHATE
    38013 U2Q
    CHEMBL1742002
    ZINC000000169889    		 1 C7 H6 N2 O4 S InChI=1S/C7H6N2O4S/c10-6(
    11)4-14-7-5(9(12)13)2-1-3
    -8-7/h1-3H,4H2,(H,10,11);
    WBPUHBNGHSAAGT-UHFFFAOYSA-N    		 c1cc(c(nc1)SCC(=O)O)[N+](=O)[O-]; OC(=O)
    CSc1ncccc1[N+]([O-])=O    		 2-[(3-Nitro-2-pyridyl)thio]acetic acid;
    2-[3-[bis(oxidanyl)amino]pyridin-2-yl]sulfanylethanoic acid;
    2-(3-nitropyridin-2-yl)sulfanylacetic acid
    38014 U2R
    CHEMBL3249298
    ZINC000000404253    		 1 C8 H7 F O3 InChI=1S/C8H7FO3/c9-6-1-3
    -7(4-2-6)12-5-8(10)11/h1-
    4H,5H2,(H,10,11);
    ZBIULCVFFJJYTN-UHFFFAOYSA-N    		 OC(=O)COc1ccc(F)cc1; c1cc(ccc1OCC(=O)O)F
    ; O=C(O)COc1ccc(F)cc1    		 (4-fluorophenoxy)acetic acid
    38015 U2S
    ZINC000058638925    		 1 C13 H19 N3 O6 InChI=1S/C13H19N3O6/c17-9
    -1-2-16(13(20)14-9)12-11(
    19)10(18)8(22-12)7-15-3-5
    -21-6-4-15/h1-2,8,10-12,1
    8-19H,3-7H2,(H,14,17,20)/
    t8-,10-,11+,12+/m0/s1;
    LZYQLCIKQTYBER-OHBODLIOSA-N    		 C1COCCN1CC2C(C(C(O2)N3C=CC(=O)NC3=O)O)O;
    O[CH]1[CH](O)[CH](O[CH]1CN2CCOCC2)N3C=C
    C(=O)NC3=O; C1COCCN1C[C@H]2[C@@H]([C@H](
    [C@@H](O2)N3C=CC(=O)NC3=O)O)O; O[C@@H]1[
    C@@H](O)[C@@H](O[C@H]1CN2CCOCC2)N3C=CC(=
    O)NC3=O; O=C1NC(=O)N(C=C1)C2OC(C(O)C2O)C
    N3CCOCC3    		 1-(5-deoxy-5-morpholin-4-yl-alpha-L-arabinofuranosyl)pyrimidine-2,4(1H,3H)-dione
    38016 U2T
    CHEMBL1306063
    ZINC000000115314    		 1 C13 H16 N4 O2 InChI=1S/C13H16N4O2/c1-13
    (2,3)9-6-4-8(5-7-9)10-15-
    12(19-17-10)11(18)16-14/h
    4-7H,14H2,1-3H3,(H,16,18);
    VCNKWJYUMPASMU-UHFFFAOYSA-N    		 CC(C)(C)c1ccc(cc1)c2nc(on2)C(=O)NN; CC(C
    )(C)c1ccc(cc1)c2noc(n2)C(=O)NN    		 3-(4-~{tert}-butylphenyl)-1,2,4-oxadiazole-5-carbohydrazide
    38017 U2U
    CHEMBL4460098    		 2 C23 H21 N3 O4 S InChI=1S/C23H21N3O4S/c1-1
    5-7-10-19(26-31(27,28)22-
    6-4-3-5-20(22)29-2)21(13-
    15)30-17-8-9-18-16(14-17)
    11-12-25-23(18)24/h3-14,2
    6H,1-2H3,(H2,24,25);
    BWEJNHRMGZUMNU-UHFFFAOYSA-N    		 COc1ccccc1[S](=O)(=O)Nc2ccc(C)cc2Oc3ccc4
    c(N)nccc4c3; COc1ccccc1S(=O)(=O)Nc1ccc(C
    )cc1Oc1cc2ccnc(N)c2cc1; Cc1ccc(c(c1)Oc2c
    cc3c(c2)ccnc3N)NS(=O)(=O)c4ccccc4OC    		 N-{2-[(1-aminoisoquinolin-6-yl)oxy]-4-methylphenyl}-2-methoxybenzene-1-sulfonamide
    38018 U2V
    CHEMBL5191467    		 1 C23 H27 Cl F3 N5 O5 S InChI=1S/C23H27ClF3N5O5S/
    c24-17-13-16(23(25,26)27)
    14-19(15-17)31-9-11-32(12
    -10-31)38(36,37)20-6-4-18
    (5-7-20)29-22(34)28-8-2-1
    -3-21(33)30-35/h4-7,13-15
    ,35H,1-3,8-12H2,(H,30,33)
    (H2,28,29,34);
    YNBLMVJKYWHKRJ-UHFFFAOYSA-N    		 ONC(=O)CCCCNC(=O)Nc1ccc(cc1)[S](=O)(=O)N
    2CCN(CC2)c3cc(Cl)cc(c3)C(F)(F)F; c1cc(cc
    c1NC(=O)NCCCCC(=O)NO)S(=O)(=O)N2CCN(CC2)
    c3cc(cc(c3)Cl)C(F)(F)F; c1cc(NC(NCCCCC(N
    O)=O)=O)ccc1S(N3CCN(c2cc(cc(c2)C(F)(F)F)
    Cl)CC3)(=O)=O    		 5-({[4-({4-[3-chloro-5-(trifluoromethyl)phenyl]piperazin-1-yl}sulfonyl)phenyl]carbamoyl}amino)-N-hydroxypentanamide
    38019 U2W
    ZINC000002561312    		 1 C4 H Cl2 N3 O3 InChI=1S/C4HCl2N3O3/c5-1-
    2(6)4(10)8-7-3(1)9(11)12/
    h(H,8,10);
    SCNATHDZNWMBOX-UHFFFAOYSA-N    		 C1(=C(C(=NNC1=O)N(=O)=O)Cl)Cl; ClC1=C(Cl
    )C(=NNC1=O)[N](=O)=O    		 4,5-bis(chloranyl)-3-nitro-1~{H}-pyridazin-6-one
    38020 U2X
    ZINC000098209482    		 0 C16 H23 N O3 InChI=1S/C16H23NO3/c17-15
    (16(18)19)10-12-6-8-14(9-
    7-12)20-11-13-4-2-1-3-5-1
    3/h6-9,13,15H,1-5,10-11,1
    7H2,(H,18,19)/t15-/m0/s1;
    ZMSRPKLDTYMXDT-HNNXBMFYSA-N    		 c1cc(ccc1C[C@@H](C(=O)O)N)OCC2CCCCC2; N[
    CH](Cc1ccc(OCC2CCCCC2)cc1)C(O)=O; c1cc(c
    cc1CC(C(=O)O)N)OCC2CCCCC2; O=C(O)C(N)Cc2
    ccc(OCC1CCCCC1)cc2; N[C@@H](Cc1ccc(OCC2C
    CCCC2)cc1)C(O)=O    		 O-(cyclohexylmethyl)-L-tyrosine
    38021 U2Y
    ZINC000169745514    		 4 C10 H14 B N O3 InChI=1S/C10H14BNO3/c1-3-
    12(2)10(13)8-4-6-9(7-5-8)
    11(14)15/h4-7,14-15H,3H2,
    1-2H3;
    AWXVNEUNYSIXAD-UHFFFAOYSA-N    		 N(C)(CC)C(=O)c1ccc(B(O)O)cc1; CCN(C)C(=O
    )c1ccc(cc1)B(O)O; B(c1ccc(cc1)C(=O)N(C)C
    C)(O)O    		 {4-[ethyl(methyl)carbamoyl]phenyl}boronic acid
    38022 U2Z
    ZINC000095921087    		 4 C12 H15 N3 O InChI=1S/C12H15N3O/c1-9-6
    -11(8-16)14-15(9)12-5-3-2
    -4-10(12)7-13/h2-6,16H,7-
    8,13H2,1H3;
    JEGHUHKDKMLZCL-UHFFFAOYSA-N    		 n1c(cc(n1c2c(cccc2)CN)C)CO; Cc1cc(nn1c2c
    cccc2CN)CO; Cc1cc(CO)nn1c2ccccc2CN    		 [1-[2-(aminomethyl)phenyl]-5-methyl-pyrazol-3-yl]methanol
    38023 U30
    CHEMBL4740383
    DB17506    		 3 C23 H22 N8 O InChI=1S/C23H22N8O/c1-14-
    15(11-24)6-4-8-17(14)18-1
    0-19(28-22(25)27-18)20-13
    -31(30-29-20)12-16-7-5-9-
    21(26-16)23(2,3)32/h4-10,
    13,32H,12H2,1-3H3,(H2,25,
    27,28);
    BUXIAWLTBSXYSW-UHFFFAOYSA-N    		 Cc1c(cccc1c2cc(nc(N)n2)c3cn(Cc4cccc(n4)C
    (C)(C)O)nn3)C#N; Cc1c(cccc1c2cc(nc(n2)N)
    c3cn(nn3)Cc4cccc(n4)C(C)(C)O)C#N    		 3-[2-azanyl-6-[1-[[6-(2-oxidanylpropan-2-yl)pyridin-2-yl]methyl]-1,2,3-triazol-4-yl]pyrimidin-4-yl]-2-methyl-benzenecarbonitrile
    38024 U31
    ZINC000058639083    		 0 C12 H20 N3 O9 P InChI=1S/C12H20N3O9P/c13-
    3-1-5-22-10-9(17)7(6-23-2
    5(19,20)21)24-11(10)15-4-
    2-8(16)14-12(15)18/h2,4,7
    ,9-11,17H,1,3,5-6,13H2,(H
    ,14,16,18)(H2,19,20,21)/t
    7-,9-,10-,11-/m1/s1;
    BYBLQLKEQYUZOM-QCNRFFRDSA-N    		 O=C1NC(=O)N(C=C1)C2OC(C(O)C2OCCCN)COP(=O
    )(O)O; C1=CN(C(=O)NC1=O)C2C(C(C(O2)COP(=
    O)(O)O)O)OCCCN; NCCCO[C@@H]1[C@H](O)[C@@
    H](CO[P](O)(O)=O)O[C@H]1N2C=CC(=O)NC2=O;
    C1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C
    @H](O2)COP(=O)(O)O)O)OCCCN; NCCCO[CH]1[C
    H](O)[CH](CO[P](O)(O)=O)O[CH]1N2C=CC(=O)
    NC2=O    		 2'-O-3-AMINOPROPYL 2'-DEOXYURIDINE-5'-MONOPHOSPHATE
    38025 U32
    DB08673
    ZINC000016051832    		 1 C12 H15 N3 O2 S2 InChI=1S/C12H15N3O2S2/c1-
    8(2)11-7-14-12(18-11)15-9
    -3-5-10(6-4-9)19(13,16)17
    /h3-8H,1-2H3,(H,14,15)(H2
    ,13,16,17);
    LPQUJAANWFHCJV-UHFFFAOYSA-N    		 CC(C)c1sc(Nc2ccc(cc2)[S](N)(=O)=O)nc1; C
    C(C)c1cnc(s1)Nc2ccc(cc2)S(=O)(=O)N; O=S(
    =O)(N)c2ccc(Nc1ncc(s1)C(C)C)cc2    		 4-[(5-ISOPROPYL-1,3-THIAZOL-2-YL)AMINO]BENZENESULFONAMIDE;
    PNU-230032
    38026 U33
    CHEMBL222280
    DB12028
    ZINC000001081243    		 0 C9 H11 Br N2 O5 InChI=1S/C9H11BrN2O5/c10-
    4-2-12(9(16)11-8(4)15)7-1
    -5(14)6(3-13)17-7/h2,5-7,
    13-14H,1,3H2,(H,11,15,16)
    /t5-,6+,7+/m0/s1;
    WOVKYSAHUYNSMH-RRKCRQDMSA-N    		 OC[CH]1O[CH](C[CH]1O)N2C=C(Br)C(=O)NC2=O
    ; C1C(C(OC1N2C=C(C(=O)NC2=O)Br)CO)O; BrC
    =1C(=O)NC(=O)N(C=1)C2OC(C(O)C2)CO; C1[C@
    @H]([C@H](O[C@H]1N2C=C(C(=O)NC2=O)Br)CO)
    O; OC[C@H]1O[C@H](C[C@@H]1O)N2C=C(Br)C(=
    O)NC2=O    		 5-BROMO-2'-DEOXY URIDINE
    38027 U34
    ZINC000098209483    		 0 C10 H15 N2 O9 P InChI=1S/C10H15N2O9P/c13-
    5-1-2-12(10(17)11-5)9-8(1
    6)7(15)4(21-9)3-6(14)22(1
    8,19)20/h1-2,4,6-9,14-16H
    ,3H2,(H,11,13,17)(H2,18,1
    9,20)/t4-,6+,7-,8-,9-/m1/
    s1;
    FLYSTTLIYFQZMI-PMPOVCSBSA-N    		 O[C@H](C[C@H]1O[C@H]([C@H](O)[C@@H]1O)N2
    C=CC(=O)NC2=O)[P](O)(O)=O; O[CH](C[CH]1O
    [CH]([CH](O)[CH]1O)N2C=CC(=O)NC2=O)[P](O
    )(O)=O; O=C1NC(=O)N(C=C1)C2OC(C(O)C2O)CC
    (O)P(=O)(O)O; C1=CN(C(=O)NC1=O)C2C(C(C(O
    2)CC(O)P(=O)(O)O)O)O; C1=CN(C(=O)NC1=O)[
    C@H]2[C@@H]([C@@H]([C@H](O2)CC(O)P(=O)(O
    )O)O)O    		 URIDINE 5'-MONOMETHYLPHOSPHATE
    38028 U35
    CHEMBL1069
    DB00177
    ZINC000003875259    		 5 C24 H29 N5 O3 InChI=1S/C24H29N5O3/c1-4-
    5-10-21(30)29(22(16(2)3)2
    4(31)32)15-17-11-13-18(14
    -12-17)19-8-6-7-9-20(19)2
    3-25-27-28-26-23/h6-9,11-
    14,16,22H,4-5,10,15H2,1-3
    H3,(H,31,32)(H,25,26,27,2
    8)/t22-/m0/s1;
    ACWBQPMHZXGDFX-QFIPXVFZSA-N    		 CCCCC(=O)N(Cc1ccc(cc1)c2ccccc2c3n[nH]nn3
    )[C@@H](C(C)C)C(O)=O; CCCCC(=O)N(Cc1ccc(
    cc1)c2ccccc2c3n[nH]nn3)C(C(C)C)C(=O)O; C
    CCCC(=O)N(Cc1ccc(cc1)c2ccccc2c3n[nH]nn3)
    [CH](C(C)C)C(O)=O; CCCCC(=O)N(Cc1ccc(cc1
    )c2ccccc2c3n[nH]nn3)[C@@H](C(C)C)C(=O)O    		 (2~{S})-3-methyl-2-[pentanoyl-[[4-[2-(2~{H}-1,2,3,4-tetrazol-5-yl)phenyl]phenyl]methyl]amino]butanoic acid;
    (2~{S})-3-methyl-2-[pentanoyl-[[4-[2-(2~{H}-1,2,3,4-tetrazol-5-yl)phenyl]phenyl]methyl]amino]butanoic acid;
    Diovan;
    Tareg;
    Provas;
    Exforge;
    N-(p-(o-1H-Tetrazol-5-ylphenyl)benzyl)-N-valeryl-L-valine
    38029 U36
    ZINC000058639051    		 0 C12 H19 N2 O10 P InChI=1S/C12H19N2O10P/c1-
    21-4-5-22-10-9(16)7(6-23-
    25(18,19)20)24-11(10)14-3
    -2-8(15)13-12(14)17/h2-3,
    7,9-11,16H,4-6H2,1H3,(H,1
    3,15,17)(H2,18,19,20)/t7-
    ,9-,10-,11-/m1/s1;
    LOGKNOMZHBMDQP-QCNRFFRDSA-N    		 COCCOC1C(C(OC1N2C=CC(=O)NC2=O)COP(=O)(O)
    O)O; COCCO[C@@H]1[C@@H]([C@H](O[C@H]1N2C
    =CC(=O)NC2=O)COP(=O)(O)O)O; COCCO[CH]1[C
    H](O)[CH](CO[P](O)(O)=O)O[CH]1N2C=CC(=O)
    NC2=O; COCCO[C@@H]1[C@H](O)[C@@H](CO[P](
    O)(O)=O)O[C@H]1N2C=CC(=O)NC2=O; O=P(O)(O
    )OCC2OC(N1C(=O)NC(=O)C=C1)C(OCCOC)C2O    		 2'-O-METHYOXYETHYL-URIDINE-5'-MONOPHOSPHATE
    38030 U37 0 C9 H13 N2 O8 P S InChI=1S/C9H13N2O8PS/c12-
    5-1-2-11(9(15)10-5)8-7(14
    )6(13)4(19-8)3-18-20(16,1
    7)21/h1-2,4,6-8,13-14H,3H
    2,(H,10,12,15)(H2,16,17,2
    1)/t4-,6-,7-,8-/m1/s1;
    NSEBKRRODBXALJ-XVFCMESISA-N    		 O=P(O)(S)OCC2OC(N1C(=O)NC(=O)C=C1)C(O)C2
    O; O[CH]1[CH](O)[CH](O[CH]1CO[P](O)(S)=O
    )N2C=CC(=O)NC2=O; C1=CN(C(=O)NC1=O)[C@H]
    2[C@@H]([C@@H]([C@H](O2)CO[P@@](=O)(O)S)
    O)O; C1=CN(C(=O)NC1=O)C2C(C(C(O2)COP(=O)
    (O)S)O)O; O[C@H]1[C@@H](O)[C@@H](O[C@@H]
    1CO[P@@](O)(S)=O)N2C=CC(=O)NC2=O    		 URIDINE 5'-MONOTHIOPHOSPHATE
    38031 U38
    CHEMBL1697724
    ZINC000004099035    		 2 C24 H32 O8 InChI=1S/C24H32O8/c1-24-9
    -8-14-13-5-3-12(25)10-11(
    13)2-4-15(14)16(24)6-7-17
    (24)31-23-20(28)18(26)19(
    27)21(32-23)22(29)30/h3,5
    ,10,14-21,23,25-28H,2,4,6
    -9H2,1H3,(H,29,30)/t14-,1
    5-,16+,17+,18+,19+,20-,21
    +,23-,24+/m1/s1;
    MTKNDAQYHASLID-QXYWQCSFSA-N    		 CC12CCC3c4ccc(cc4CCC3C1CCC2OC5C(C(C(C(O5
    )C(=O)O)O)O)O)O; C[C]12CC[CH]3[CH](CCc4c
    c(O)ccc34)[CH]1CC[CH]2O[CH]5O[CH]([CH](O
    )[CH](O)[CH]5O)C(O)=O; C[C@]12CC[C@H]3[C
    @@H](CCc4cc(O)ccc34)[C@@H]1CC[C@@H]2O[C@
    @H]5O[C@@H]([C@@H](O)[C@H](O)[C@H]5O)C(O
    )=O; C[C@]12CC[C@@H]3c4ccc(cc4CC[C@H]3[C
    @@H]1CC[C@@H]2O[C@H]5[C@@H]([C@H]([C@@H]
    ([C@H](O5)C(=O)O)O)O)O)O    		 Estradiol-17beta-glucuronide
    38032 U39
    CHEMBL5177388
    ZINC000206701523    		 1 C18 H20 N2 O4 S InChI=1S/C18H20N2O4S/c1-2
    -24-17-10-6-5-9-16(17)19-
    18(21)14-7-3-4-8-15(14)20
    -25(22,23)13-11-12-13/h3-
    10,13,20H,2,11-12H2,1H3,(
    H,19,21);
    RCSLEKLNDJJJLF-UHFFFAOYSA-N    		 CCOc1ccccc1NC(=O)c2ccccc2NS(=O)(=O)C3CC3
    ; CCOc1ccccc1NC(=O)c2ccccc2N[S](=O)(=O)C
    3CC3; O=S(=O)(Nc1ccccc1C(=O)Nc1ccccc1OCC
    )C1CC1    		 2-[(cyclopropanesulfonyl)amino]-N-(2-ethoxyphenyl)benzamide
    38033 U3A 3 C20 H17 F3 N4 O4 InChI=1S/C20H17F3N4O4/c1-
    31-14-10-11(6-8-24-14)7-9
    -25-18(29)15-16(28)19(30)
    27-17(26-15)12-4-2-3-5-13
    (12)20(21,22)23/h2-6,8,10
    ,28H,7,9H2,1H3,(H,25,29)(
    H,26,27,30);
    AUIOMZXCKKSZAA-UHFFFAOYSA-N    		 C=2(NC(c1ccccc1C(F)(F)F)=NC(C=2O)=O)C(NC
    Cc3ccnc(c3)OC)=O; COc1cc(ccn1)CCNC(=O)C2
    =C(C(=O)N=C(N2)c3ccccc3C(F)(F)F)O; COc1c
    c(CCNC(=O)C2=C(O)C(=O)N=C(N2)c3ccccc3C(F
    )(F)F)ccn1    		 5-hydroxy-N-[2-(2-methoxypyridin-4-yl)ethyl]-6-oxo-2-[2-(trifluoromethyl)phenyl]-3,6-dihydropyrimidine-4-carboxamide
    38034 U3B 0 C29 H40 N4 O7 InChI=1S/C29H40N4O7/c1-28
    (2,3)12-31-11-14-10-17(32
    (4)5)15-8-13-9-16-21(33(6
    )7)24(36)20(27(30)39)26(3
    8)29(16,40)25(37)18(13)23
    (35)19(15)22(14)34/h10,13
    ,16,21,31,34-35,38,40H,8-
    9,11-12H2,1-7H3,(H2,30,39
    )/t13-,16-,21-,29-/m0/s1;
    VJYKVCURWJGLPG-IQZGDKDPSA-N    		 CC(C)(C)CNCc1cc(c2c(c1O)C(=C3C(C2)CC4C(C
    (=O)C(=C(C4(C3=O)O)O)C(=O)N)N(C)C)O)N(C)
    C; CC(C)(C)CNCc1cc(c2c(c1O)C(=C3[C@@H](C
    2)C[C@H]4[C@@H](C(=O)C(=C([C@]4(C3=O)O)O
    )C(=O)N)N(C)C)O)N(C)C; CN(C)[C@H]1[C@@H]
    2C[C@@H]3Cc4c(cc(CNCC(C)(C)C)c(O)c4C(=C3
    C(=O)[C@]2(O)C(=C(C(N)=O)C1=O)O)O)N(C)C;
    CN(C)[CH]1[CH]2C[CH]3Cc4c(cc(CNCC(C)(C)
    C)c(O)c4C(=C3C(=O)[C]2(O)C(=C(C(N)=O)C1=
    O)O)O)N(C)C    		 Omadacycline;
    Omadacycline;
    (4S,4aS,5aR,12aR)-4,7-bis(dimethylamino)-9-[(2,2-dimethylpropylamino)methyl]-1,10,11,12a-tetrakis(oxidanyl)-3,12-bis(oxidanylidene)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
    38035 U3C
    ZINC000158527183    		 1 C11 H15 N3 O InChI=1S/C11H15N3O/c1-8-4
    -2-6-10(13-8)14-11(15)9-5
    -3-7-12-9/h2,4,6,9,12H,3,
    5,7H2,1H3,(H,13,14,15)/t9
    -/m1/s1;
    QILVMVSMHKJUDZ-SECBINFHSA-N    		 Cc1cccc(n1)NC(=O)C2CCCN2; O=C(Nc1cccc(C)
    n1)C1CCCN1; Cc1cccc(n1)NC(=O)[C@H]2CCCN2
    ; Cc1cccc(NC(=O)[C@H]2CCCN2)n1; Cc1cccc(
    NC(=O)[CH]2CCCN2)n1    		 N-(6-methylpyridin-2-yl)-D-prolinamide
    38036 U3D 1 C46 H88 N O8 P InChI=1S/C46H88NO8P/c1-6-
    8-10-12-14-16-18-20-22-23
    -25-26-28-30-32-34-36-38-
    45(48)52-42-44(43-54-56(5
    0,51)53-41-40-47(3,4)5)55
    -46(49)39-37-35-33-31-29-
    27-24-21-19-17-15-13-11-9
    -7-2/h20-22,24,44H,6-19,2
    3,25-43H2,1-5H3/b22-20-,2
    4-21-/t44-/m1/s1;
    QLEJPADMSQQACL-WWUFLCHTSA-N    		 CCCCCCCCC=CCCCCCCCCCC(=O)OC[CH](CO[P]([O
    -])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCC=CCC
    CCCCCC; C(C=[C@H]CCCCCCCC)CCCCCCCCC(=O)O
    CC(OC(=O)CCCCCCC\C=C/CCCCCCCC)COP([O-])(
    =O)OCC[N+](C)(C)C; CCCCCCCCC=CCCCCCCCCCC
    (=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=
    O)CCCCCCCC=CCCCCCCCC; CCCCCCCC/C=C\CCCCC
    CCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)
    (C)C)OC(=O)CCCCCCC/C=C\CCCCCCCC; CCCCCCC
    C\C=C/CCCCCCCCCC(=O)OC[C@H](CO[P]([O-])(
    =O)OCC[N+](C)(C)C)OC(=O)CCCCCCC\C=C/CCCC
    CCCC    		 [(2R)-3-[(Z)-icos-11-enoyl]oxy-2-[(Z)-octadec-9-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate;
    [(2~{R})-2-[(~{Z})-octadec-9-enoyl]oxy-3-[oxidanyl-[2-(trimethyl-$l^{4}-azanyl)ethoxy]phosphoryl]oxy-propyl] (~{Z})-icos-11-enoate
    38037 U3E
    CHEMBL5284249    		 2 C21 H18 N4 O2 InChI=1S/C21H18N4O2/c26-2
    0(15-6-7-15)25-19-11-16(8
    -9-23-19)21(27)24-18-10-1
    7(12-22-13-18)14-4-2-1-3-
    5-14/h1-5,8-13,15H,6-7H2,
    (H,24,27)(H,23,25,26);
    PXMDNOCHJZJAFM-UHFFFAOYSA-N    		 O=C(Nc1cc(ccn1)C(=O)Nc2cncc(c2)c3ccccc3)
    C4CC4; c1ccc(cc1)c2cc(cnc2)NC(=O)c3ccnc(
    c3)NC(=O)C4CC4; O=C(Nc1cc(ccn1)C(=O)Nc1c
    c(cnc1)c1ccccc1)C1CC1    		 2-[(cyclopropanecarbonyl)amino]-N-(5-phenylpyridin-3-yl)pyridine-4-carboxamide
    38038 U3F 2 C29 H27 Cl F4 N2 O4 InChI=1S/C29H27ClF4N2O4/c
    30-25-20(31)12-22-19(23(2
    5)24-18(27(35)38)10-11-21
    (26(24)32)39-28(33)34)13-
    29(40-22,15-4-2-1-3-5-15)
    14-36-16-6-8-17(37)9-7-16
    /h1-5,10-12,16-17,28,36-3
    7H,6-9,13-14H2,(H2,35,38)
    /t16-,17-,29-/m1/s1;
    FXFZYILRQQAUGE-RIYSCVPDSA-N    		 NC(=O)c1ccc(OC(F)F)c(F)c1c2c(Cl)c(F)cc3O
    [C@@](CN[C@@H]4CC[C@@H](O)CC4)(Cc23)c5cc
    ccc5; NC(=O)c1ccc(OC(F)F)c(F)c1c2c(Cl)c(
    F)cc3O[C](CN[CH]4CC[CH](O)CC4)(Cc23)c5cc
    ccc5; c1ccc(cc1)C2(Cc3c(cc(c(c3c4c(ccc(c
    4F)OC(F)F)C(=O)N)Cl)F)O2)CNC5CCC(CC5)O;
    c1ccc(cc1)[C@@]2(Cc3c(cc(c(c3c4c(ccc(c4F
    )OC(F)F)C(=O)N)Cl)F)O2)CNC5CCC(CC5)O    		 4-[bis(fluoranyl)methoxy]-2-[(2~{S})-5-chloranyl-6-fluoranyl-2-[[(4-oxidanylcyclohexyl)amino]methyl]-2-phenyl-3~{H}-1-benzofuran-4-yl]-3-fluoranyl-benzamide
    38039 U3G
    ZINC000085582853    		 1 C43 H76 N O8 P InChI=1S/C43H76NO8P/c1-3-
    5-7-9-11-13-15-17-19-20-2
    2-23-25-27-29-31-33-35-42
    (45)49-39-41(40-51-53(47,
    48)50-38-37-44)52-43(46)3
    6-34-32-30-28-26-24-21-18
    -16-14-12-10-8-6-4-2/h11,
    13,17-19,21-23,27,29,41H,
    3-10,12,14-16,20,24-26,28
    ,30-40,44H2,1-2H3,(H,47,4
    8)/b13-11-,19-17-,21-18-,
    23-22-,29-27-/t41-/m1/s1;
    VFUVYNGTMNUBMF-ZRVIQYDLSA-N    		 CCCCCCCCC=CCCCCCCCC(=O)O[CH](COC(=O)CCCC
    =CCC=CCC=CCC=CCCCCC)CO[P](O)(=O)OCCN; [C
    @H](=CCCCCCCCC)CCCCCCCC(=O)OC(COC(CCC\C=
    C/CC=[C@H]CC=[C@H]C[C@H]=[C@H]CCCCC)=O)C
    OP(O)(=O)OCCN; CCCCCCCC\C=C/CCCCCCCC(=O)
    O[C@H](COC(=O)CCC\C=C/C/C=C\C\C=C/C\C=C/
    CCCCC)CO[P](O)(=O)OCCN; CCCCCCCCC=CCCCCC
    CCC(=O)OC(COC(=O)CCCC=CCC=CCC=CCC=CCCCCC
    )COP(=O)(O)OCCN; CCCCCCCC/C=C\CCCCCCCC(=
    O)O[C@H](COC(=O)CCC/C=C\C/C=C\C/C=C\C/C=
    C\CCCCC)COP(=O)(O)OCCN    		 (2R)-3-{[(S)-(2-aminoethoxy)(hydroxy)phosphoryl]oxy}-2-{[(9Z)-octadec-9-enoyl]oxy}propyl (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate
    38040 U3H
    ZINC000033821547    		 2 C9 H17 N2 O14 P3 InChI=1S/C9H17N2O14P3/c12
    -6-3-5(23-8(6)11-2-1-7(13
    )10-9(11)14)4-22-27(18,19
    )25-28(20,21)24-26(15,16)
    17/h1-2,5-6,8-9,12,14H,3-
    4H2,(H,10,13)(H,18,19)(H,
    20,21)(H2,15,16,17)/t5-,6
    +,8+,9+/m0/s1;
    CVEDUOUYNXHQBA-HIORRCEOSA-N    		 O=P(O)(O)OP(=O)(O)OP(=O)(O)OCC2OC(N1C=CC
    (=O)NC1O)C(O)C2; O[C@@H]1C[C@@H](CO[P@@]
    (O)(=O)O[P@@](O)(=O)O[P](O)(O)=O)O[C@H]1
    N2C=CC(=O)N[C@H]2O; C1C(OC(C1O)N2C=CC(=O
    )NC2O)COP(=O)(O)OP(=O)(O)OP(=O)(O)O; O[C
    H]1C[CH](CO[P](O)(=O)O[P](O)(=O)O[P](O)(
    O)=O)O[CH]1N2C=CC(=O)N[CH]2O; C1[C@H](O[
    C@H]([C@@H]1O)N2C=CC(=O)NC2O)CO[P@](=O)(
    O)O[P@](=O)(O)OP(=O)(O)O    		 3'-DEOXY-URIDINE 5'-TRIPHOSPHATE
    38041 U3I 2 C22 H29 N3 O4 InChI=1S/C22H29N3O4/c1-3-
    24-11-5-4-6-18(24)14(2)29
    -16-7-8-17-15(12-16)13-25
    (22(17)28)19-9-10-20(26)2
    3-21(19)27/h7-8,12,14,18-
    19H,3-6,9-11,13H2,1-2H3,(
    H,23,26,27)/t14-,18-,19+/
    m1/s1;
    FVZCFUKXGUUDBQ-ZMYBRWDISA-N    		 CCN1CCCCC1C(C)Oc2ccc3c(c2)CN(C3=O)C4CCC(
    =O)NC4=O; CCN1CCCC[CH]1[CH](C)Oc2ccc3C(=
    O)N(Cc3c2)[CH]4CCC(=O)NC4=O; CCN1CCCC[C@
    @H]1[C@@H](C)Oc2ccc3C(=O)N(Cc3c2)[C@H]4C
    CC(=O)NC4=O; CCN1CCCCC1C(C)Oc1cc2CN(C3CC
    C(=O)NC3=O)C(=O)c2cc1; CCN1CCCC[C@@H]1[C
    @@H](C)Oc2ccc3c(c2)CN(C3=O)[C@H]4CCC(=O)
    NC4=O    		 (3S)-3-(5-{(1R)-1-[(2R)-1-ethylpiperidin-2-yl]ethoxy}-1-oxo-1,3-dihydro-2H-isoindol-2-yl)piperidine-2,6-dione
    38042 U3J 1 C10 H14 N4 O12 P2 InChI=1S/C10H14N4O12P2/c1
    5-5-3(1-24-28(22,23)26-27
    (19,20)21)25-9(6(5)16)14-
    2-11-4-7(14)12-10(18)13-8
    (4)17/h2-3,5-6,9,15-16H,1
    H2,(H,22,23)(H2,19,20,21)
    (H2,12,13,17,18)/t3-,5+,6
    +,9-/m1/s1;
    YMOPVQQBWLGDOD-GFRUICAKSA-N    		 c1nc2c(n1C3C(C(C(O3)COP(=O)(O)OP(=O)(O)O
    )O)O)NC(=O)NC2=O; O[C@@H]1[C@H](O)[C@@H]
    (O[C@@H]1CO[P](O)(=O)O[P](O)(O)=O)n2cnc3
    C(=O)NC(=O)Nc23; c1nc2c(n1[C@H]3[C@H]([C
    @H]([C@H](O3)COP(=O)(O)OP(=O)(O)O)O)O)NC
    (=O)NC2=O; N1C(=O)c2ncn(c2NC1=O)C3C(O)C(
    C(COP(O)(=O)OP(=O)(O)O)O3)O; O[CH]1[CH](
    O)[CH](O[CH]1CO[P](O)(=O)O[P](O)(O)=O)n2
    cnc3C(=O)NC(=O)Nc23    		 xanthosine diphosphate
    38043 U3K
    ZINC000000278104    		 1 C14 H17 N O InChI=1S/C14H17NO/c1-12-8
    -9-14(16-12)11-15(2)10-13
    -6-4-3-5-7-13/h3-9H,10-11
    H2,1-2H3;
    PLXKOSIEYNAHBU-UHFFFAOYSA-N    		 CN(Cc1oc(C)cc1)Cc2ccccc2; Cc1ccc(o1)CN(C
    )Cc2ccccc2    		 ~{N}-methyl-~{N}-[(5-methylfuran-2-yl)methyl]-1-phenyl-methanamine
    38044 U3L
    CHEMBL5286729    		 1 C8 H8 Br N3 O2 InChI=1S/C8H8BrN3O2/c9-5-
    3-4(13)7(14)6(12-5)8-10-1
    -2-11-8/h3,14H,1-2H2,(H,1
    0,11)(H,12,13);
    UCBYETGFPVQHHE-UHFFFAOYSA-N    		 OC1=C(NC(Br)=CC1=O)C1=NCCN1; C1CN=C(N1)C
    2=C(C(=O)C=C(N2)Br)O; OC1=C(NC(=CC1=O)Br
    )C2=NCCN2    		 (2M)-6-bromo-2-(4,5-dihydro-1H-imidazol-2-yl)-3-hydroxypyridin-4(1H)-one
    38045 U3M 2 C25 H16 N2 O2 InChI=1S/C25H16N2O2/c28-2
    5(29)22-13-20(17-7-8-23-1
    9(11-17)4-2-9-26-23)12-21
    (14-22)18-6-5-16-3-1-10-2
    7-24(16)15-18/h1-15H,(H,2
    8,29);
    OROXLWZECIFWHN-UHFFFAOYSA-N    		 c1cc2ccc(cc2nc1)c3cc(cc(c3)C(=O)O)c4ccc5
    c(c4)cccn5; OC(=O)c1cc(cc(c1)c2ccc3cccnc
    3c2)c4ccc5ncccc5c4    		 3-quinolin-6-yl-5-quinolin-7-yl-benzoic acid
    38046 U3N
    CHEMBL4212937    		 2 C13 H12 F N3 O2 S Se InChI=1S/C13H12FN3O2SSe/c
    14-9-1-3-10(4-2-9)16-13(2
    1)17-11-5-7-12(8-6-11)20(
    15,18)19/h1-8H,(H2,15,18,
    19)(H2,16,17,21);
    WEUISFFZQUMPMK-UHFFFAOYSA-N    		 c1cc(ccc1NC(=[Se])Nc2ccc(cc2)S(=O)(=O)N)
    F; N[S](=O)(=O)c1ccc(NC(=[Se])Nc2ccc(F)c
    c2)cc1    		 1-(4-fluorophenyl)-3-(4-sulfamoylphenyl)selenourea
    38047 U3O 2 C16 H11 Cl2 F3 O3 S InChI=1S/C16H11Cl2F3O3S/c
    1-8(15(22)23)25-14-7-10(3
    -4-11(14)17)24-13-5-2-9(6
    -12(13)18)16(19,20)21/h2-
    8H,1H3,(H,22,23)/t8-/m1/s
    1;
    NFVBERYRRKUMCL-MRVPVSSYSA-N    		 CC(C(=O)O)Sc1cc(ccc1Cl)Oc2ccc(cc2Cl)C(F)
    (F)F; C[CH](Sc1cc(Oc2ccc(cc2Cl)C(F)(F)F)
    ccc1Cl)C(O)=O; C[C@@H](Sc1cc(Oc2ccc(cc2C
    l)C(F)(F)F)ccc1Cl)C(O)=O; C[C@H](C(=O)O)
    Sc1cc(ccc1Cl)Oc2ccc(cc2Cl)C(F)(F)F    		 (2~{R})-2-[2-chloranyl-5-[2-chloranyl-4-(trifluoromethyl)phenoxy]phenyl]sulfanylpropanoic acid
    38048 U3P
    CHEMBL460741
    DB02714
    ZINC000004095646    		 10 C9 H13 N2 O9 P InChI=1S/C9H13N2O9P/c12-3
    -4-7(20-21(16,17)18)6(14)
    8(19-4)11-2-1-5(13)10-9(1
    1)15/h1-2,4,6-8,12,14H,3H
    2,(H,10,13,15)(H2,16,17,1
    8)/t4-,6-,7-,8-/m1/s1;
    FOGRQMPFHUHIGU-XVFCMESISA-N    		 C1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@
    H](O2)CO)OP(=O)(O)O)O; O=C1NC(=O)N(C=C1)
    C2OC(C(OP(=O)(O)O)C2O)CO; OC[C@H]1O[C@H]
    ([C@H](O)[C@@H]1O[P](O)(O)=O)N2C=CC(=O)N
    C2=O; C1=CN(C(=O)NC1=O)C2C(C(C(O2)CO)OP(
    =O)(O)O)O; OC[CH]1O[CH]([CH](O)[CH]1O[P]
    (O)(O)=O)N2C=CC(=O)NC2=O    		 3'-URIDINEMONOPHOSPHATE
    38049 U3Q 1 C15 H16 O2 InChI=1S/C15H16O2/c16-15(
    17)11-4-2-7-13-9-5-8-12-6
    -1-3-10-14(12)13/h1,3,5-6
    ,8-10H,2,4,7,11H2,(H,16,1
    7);
    MBQDHVLINYDJHO-UHFFFAOYSA-N    		 OC(=O)CCCCc1cccc2ccccc12; c1ccc2c(c1)ccc
    c2CCCCC(=O)O    		 1-Naphthalenepentanoic acid;
    5-naphthalen-1-ylpentanoic acid
    38050 U3R 1 C13 H15 N O3 InChI=1S/C13H15NO3/c1-9(1
    5)14-7-11(12(8-14)13(16)1
    7)10-5-3-2-4-6-10/h2-6,11
    -12H,7-8H2,1H3,(H,16,17)/
    t11-,12+/m1/s1;
    UJHLINFGICYWPQ-NEPJUHHUSA-N    		 OC(=O)C1CN(CC1c1ccccc1)C(=O)C; CC(=O)N1C
    C(C(C1)C(=O)O)c2ccccc2; CC(=O)N1C[C@@H](
    [C@H](C1)c2ccccc2)C(O)=O; CC(=O)N1C[CH](
    [CH](C1)c2ccccc2)C(O)=O; CC(=O)N1C[C@@H]
    ([C@H](C1)C(=O)O)c2ccccc2    		 (3R,4S)-1-acetyl-4-phenylpyrrolidine-3-carboxylic acid
    38051 U3S
    ZINC000058639054    		 1 C14 H21 N3 O5 InChI=1S/C14H21N3O5/c18-1
    0-4-7-17(14(21)15-10)13-1
    2(20)11(19)9(22-13)8-16-5
    -2-1-3-6-16/h4,7,9,11-13,
    19-20H,1-3,5-6,8H2,(H,15,
    18,21)/t9-,11-,12+,13+/m0
    /s1;
    PJCAMYRNNJAIMT-FTYKPCCVSA-N    		 O[C@@H]1[C@@H](O)[C@@H](O[C@H]1CN2CCCCC2
    )N3C=CC(=O)NC3=O; C1CCN(CC1)C[C@H]2[C@@H
    ]([C@H]([C@@H](O2)N3C=CC(=O)NC3=O)O)O; O
    [CH]1[CH](O)[CH](O[CH]1CN2CCCCC2)N3C=CC(
    =O)NC3=O; O=C1NC(=O)N(C=C1)C2OC(C(O)C2O)
    CN3CCCCC3; C1CCN(CC1)CC2C(C(C(O2)N3C=CC(
    =O)NC3=O)O)O    		 1-(5-deoxy-5-piperidin-1-yl-alpha-L-arabinofuranosyl)pyrimidine-2,4(1H,3H)-dione
    38052 U3T
    ZINC000002507633    		 1 C15 H18 O3 InChI=1S/C15H18O3/c1-2-12
    -18-14-10-7-6-9-13(14)8-4
    -3-5-11-15(16)17/h1,6-7,9
    -10H,3-5,8,11-12H2,(H,16,
    17);
    CUNYTKVXYZYERK-UHFFFAOYSA-N    		 OC(=O)CCCCCc1ccccc1OCC#C; C#CCOc1ccccc1C
    CCCCC(=O)O    		 6-(2-prop-2-ynoxyphenyl)hexanoic acid;
    Benzenehexanoic acid, 2-(2-propyn-1-yloxy)-;
    6-{2-[(Prop-2-yn-1-yl)oxy]phenyl}hexanoic acid
    38053 U3U
    CHEMBL5291486    		 1 C7 H7 Br N2 O4 InChI=1S/C7H7BrN2O4/c1-14
    -10-7(13)5-6(12)3(11)2-4(
    8)9-5/h2,12H,1H3,(H,9,11)
    (H,10,13);
    XEEQPDARENFLGY-UHFFFAOYSA-N    		 CONC(=O)C1=C(O)C(=O)C=C(Br)N1; CONC(=O)C
    1=C(C(=O)C=C(N1)Br)O; OC1=C(NC(Br)=CC1=O
    )C(=O)NOC    		 6-bromo-3-hydroxy-N-methoxy-4-oxo-1,4-dihydropyridine-2-carboxamide
    38054 U3V
    CHEMBL4635926    		 3 C24 H38 N6 O4 InChI=1S/C24H38N6O4/c1-24
    (2,3)19-14-18(29(5)28-19)
    23(34)30-11-9-15(10-12-30
    )13-17(21(32)25-4)27-22(3
    3)16-7-6-8-20(31)26-16/h1
    4-17H,6-13H2,1-5H3,(H,25,
    32)(H,26,31)(H,27,33)/t16
    -,17-/m0/s1;
    SLKUTPSFHQUWLD-IRXDYDNUSA-N    		 c1c(n(C)nc1C(C)(C)C)C(=O)N2CCC(CC2)CC(C(
    NC)=O)NC(C3CCCC(N3)=O)=O; CC(C)(C)c1cc(n
    (n1)C)C(=O)N2CCC(CC2)CC(C(=O)NC)NC(=O)C3
    CCCC(=O)N3; CC(C)(C)c1cc(n(n1)C)C(=O)N2C
    CC(CC2)C[C@@H](C(=O)NC)NC(=O)[C@@H]3CCCC
    (=O)N3; CNC(=O)[C@H](CC1CCN(CC1)C(=O)c2c
    c(nn2C)C(C)(C)C)NC(=O)[C@@H]3CCCC(=O)N3;
    CNC(=O)[CH](CC1CCN(CC1)C(=O)c2cc(nn2C)C
    (C)(C)C)NC(=O)[CH]3CCCC(=O)N3    		 (2S)-N-[(2S)-3-[1-(3-tert-butyl-1-methyl-1H-pyrazole-5-carbonyl)piperidin-4-yl]-1-(methylamino)-1-oxopropan-2-yl]-6-oxopiperidine-2-carboxamide
    38055 U3W
    CHEMBL284861
    ZINC000000027361    		 1 C10 H10 N2 O2 S InChI=1S/C10H10N2O2S/c1-1
    1-9(13)12(10(14)15-11)7-8
    -5-3-2-4-6-8/h2-6H,7H2,1H
    3;
    JDSJDASOXWCHPN-UHFFFAOYSA-N    		 CN1SC(=O)N(Cc2ccccc2)C1=O; CN1C(=O)N(C(=
    O)S1)Cc2ccccc2    		 2-methyl-4-(phenylmethyl)-1,2,4-thiadiazolidine-3,5-dione
    38056 U3X
    ZINC000098209484    		 0 C16 H24 N2 O2 InChI=1S/C16H24N2O2/c17-1
    5(16(19)20)10-12-6-8-14(9
    -7-12)18-11-13-4-2-1-3-5-
    13/h6-9,13,15,18H,1-5,10-
    11,17H2,(H,19,20)/t15-/m0
    /s1;
    NUIBFAHQOJEDAX-HNNXBMFYSA-N    		 N[CH](Cc1ccc(NCC2CCCCC2)cc1)C(O)=O; O=C(
    O)C(N)Cc2ccc(NCC1CCCCC1)cc2; c1cc(ccc1C[
    C@@H](C(=O)O)N)NCC2CCCCC2; N[C@@H](Cc1cc
    c(NCC2CCCCC2)cc1)C(O)=O; c1cc(ccc1CC(C(=
    O)O)N)NCC2CCCCC2    		 4-[(cyclohexylmethyl)amino]-L-phenylalanine
    38057 U3Y
    CHEMBL4645967    		 3 C23 H24 N10 O5 S InChI=1S/C23H24N10O5S/c1-
    24-19(35)15-10-39-21(26-1
    5)16-7-13(25-20(36)14-8-1
    7(34)32(2)23(38)27-14)9-3
    3(16)22(37)12-5-3-11(4-6-
    12)18-28-30-31-29-18/h3-6
    ,10,13-14,16H,7-9H2,1-2H3
    ,(H,24,35)(H,25,36)(H,27,
    38)(H,28,29,30,31)/t13-,1
    4-,16+/m0/s1;
    SYFLGRBSBZONAM-OFQRWUPVSA-N    		 CNC(=O)c1csc(n1)[CH]2C[CH](CN2C(=O)c3ccc
    (cc3)c4[nH]nnn4)NC(=O)[CH]5CC(=O)N(C)C(=
    O)N5; c1cc(ccc1c2nnnn2)C(=O)N4CC(CC4c3nc
    (cs3)C(NC)=O)NC(C5CC(=O)N(C(N5)=O)C)=O;
    CNC(=O)c1csc(n1)[C@H]2C[C@@H](CN2C(=O)c3
    ccc(cc3)c4[nH]nnn4)NC(=O)[C@@H]5CC(=O)N(
    C(=O)N5)C; CNC(=O)c1csc(n1)C2CC(CN2C(=O)
    c3ccc(cc3)c4[nH]nnn4)NC(=O)C5CC(=O)N(C(=
    O)N5)C; CNC(=O)c1csc(n1)[C@H]2C[C@@H](CN
    2C(=O)c3ccc(cc3)c4[nH]nnn4)NC(=O)[C@@H]5
    CC(=O)N(C)C(=O)N5    		 (4S)-1-methyl-N-{(3S,5R)-5-[4-(methylcarbamoyl)-1,3-thiazol-2-yl]-1-[4-(1H-tetrazol-5-yl)benzene-1-carbonyl]pyrrolidin-3-yl}-2,6-dioxohexahydropyrimidine-4-carboxamide
    38058 U3Z
    CHEMBL4865855    		 1 C31 H30 Cl N O4 InChI=1S/C31H30ClNO4/c1-4
    -21-5-7-22(8-6-21)18-33-2
    8(35)26-17-24(29(2,3)36)1
    1-14-27(26)31(33,23-9-12-
    25(32)13-10-23)37-20-30(1
    9-34)15-16-30/h1,5-14,17,
    34,36H,15-16,18-20H2,2-3H
    3/t31-/m1/s1;
    LTEBUYNLVXWZOS-WJOKGBTCSA-N    		 CC(C)(O)c1ccc2c(c1)C(=O)N(Cc3ccc(cc3)C#C
    )[C]2(OCC4(CO)CC4)c5ccc(Cl)cc5; CC(C)(O)
    c1ccc2c(c1)C(=O)N(Cc3ccc(cc3)C#C)[C@@]2(
    OCC4(CO)CC4)c5ccc(Cl)cc5; CC(C)(c1ccc2c(
    c1)C(=O)N([C@]2(c3ccc(cc3)Cl)OCC4(CC4)CO
    )Cc5ccc(cc5)C#C)O; CC(C)(c1ccc2c(c1)C(=O
    )N(C2(c3ccc(cc3)Cl)OCC4(CC4)CO)Cc5ccc(cc
    5)C#C)O    		 (3~{R})-3-(4-chlorophenyl)-2-[(4-ethynylphenyl)methyl]-3-[[1-(hydroxymethyl)cyclopropyl]methoxy]-6-(2-oxidanylpropan-2-yl)isoindol-1-one
    38059 U40 1 C29 H30 N4 O3 InChI=1S/C29H30N4O3/c34-2
    6(33-16-14-29(15-17-33)27
    (35)31-28(36)32-29)23-18-
    25(30-24-9-5-4-8-22(23)24
    )21-12-10-20(11-13-21)19-
    6-2-1-3-7-19/h4-5,8-13,18
    -19H,1-3,6-7,14-17H2,(H2,
    31,32,35,36);
    QBVAAXZTDPXUFJ-UHFFFAOYSA-N    		 c1ccc2c(c1)c(cc(n2)c3ccc(cc3)C4CCCCC4)C(
    =O)N5CCC6(CC5)C(=O)NC(=O)N6; O=C1NC(=O)C
    2(CCN(CC2)C(=O)c3cc(nc4ccccc34)c5ccc(cc5
    )C6CCCCC6)N1    		 8-[2-(4-cyclohexylphenyl)quinolin-4-yl]carbonyl-1,3,8-triazaspiro[4.5]decane-2,4-dione
    38060 U41 2 C21 H20 Cl F N2 O2 InChI=1S/C21H20ClFN2O2/c1
    -13(18(26)24-17-7-5-16(23
    )6-8-17)20-10-21(11-20,12
    -20)25-19(27)14-3-2-4-15(
    22)9-14/h2-9,13H,10-12H2,
    1H3,(H,24,26)(H,25,27)/t1
    3-,20-,21+/m1/s1;
    ORFXTXYARYWSKK-PZVFOTJXSA-N    		 C[C@H](C(=O)Nc1ccc(cc1)F)C23CC(C2)(C3)NC
    (=O)c4cccc(c4)Cl; CC(C(=O)Nc1ccc(cc1)F)C
    23CC(C2)(C3)NC(=O)c4cccc(c4)Cl; C[C@H](C
    (=O)Nc1ccc(F)cc1)C23CC(C2)(C3)NC(=O)c4cc
    cc(Cl)c4; C[CH](C(=O)Nc1ccc(F)cc1)C23CC(
    C2)(C3)NC(=O)c4cccc(Cl)c4; C(=O)(c1cccc(
    c1)Cl)NC24CC(C2)(C(C(=O)Nc3ccc(cc3)F)C)C
    4    		 3-chloro-N-(3-{(2S)-1-[(4-fluorophenyl)amino]-1-oxopropan-2-yl}bicyclo[1.1.1]pentan-1-yl)benzamide
    38061 U42 11 C61 H96 O7 InChI=1S/C61H96O7/c1-12-1
    3-14-15-16-17-18-19-20-21
    -22-23-41-55(62)66-46-54-
    56(63)57(64)58(65)59(67-5
    4)68-61(10,11)45-29-39-50
    (5)37-27-36-49(4)35-26-33
    -47(2)31-24-25-32-48(3)34
    -28-38-51(6)42-43-53-52(7
    )40-30-44-60(53,8)9/h24-2
    8,31-38,42-43,54,56-59,63
    -65H,12-23,29-30,39-41,44
    -46H2,1-11H3/b25-24+,33-2
    6+,34-28+,36-27+,43-42+,4
    7-31+,48-32+,49-35+,50-37
    +,51-38+/t54-,56-,57+,58-
    ,59-/m1/s1;
    UNHCNUWVUVAPFE-UMEHYRLESA-N    		 CCCCCCCCCCCCCCC(=O)OC[C@@H]1[C@H]([C@@H]
    ([C@H]([C@H](O1)OC(C)(C)CCC/C(=C/C=C/C(=
    C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C
    2=C(CCCC2(C)C)C)/C)/C)/C)O)O)O; CCCCCCCC
    CCCCCCC(=O)OC[CH]1O[CH](OC(C)(C)CCCC(C)=
    CC=CC(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C=C
    C2=C(C)CCCC2(C)C)[CH](O)[CH](O)[CH]1O; C
    CCCCCCCCCCCCCC(=O)OC[C@H]1O[C@H](OC(C)(C
    )CCC\C(C)=C\C=C\C(C)=C\C=C\C(C)=C\C=C\C=
    C(C)\C=C\C=C(C)\C=C\C2=C(C)CCCC2(C)C)[C@
    H](O)[C@@H](O)[C@@H]1O; CCCCCCCCCCCCCCC(
    =O)OCC1C(C(C(C(O1)OC(C)(C)CCCC(=CC=CC(=C
    C=CC(=CC=CC=C(C)C=CC=C(C)C=CC2=C(CCCC2(C
    )C)C)C)C)C)O)O)O    		 [(2~{R},3~{S},4~{S},5~{R},6~{R})-6-[(6~{E},8~{E},10~{E},12~{E},14~{E},16~{E},18~{E},20~{E},22~{E},24~{E})-2,6,10,14,19,23-hexamethyl-25-(2,6,6-trimethylcyclohexen-1-yl)pentacosa-6,8,10,12,14,16,18,20,22,24-decaen-2-yl]oxy-3,4,5-tris(oxidanyl)oxan-2-yl]methyl pentadecanoate
    38062 U43
    ZINC000000112270    		 1 C8 H9 F3 N2 InChI=1S/C8H9F3N2/c1-13-7
    -3-2-5(4-6(7)12)8(9,10)11
    /h2-4,13H,12H2,1H3;
    KWYSQBACVABOFL-UHFFFAOYSA-N    		 CNc1ccc(cc1N)C(F)(F)F; Nc1cc(ccc1NC)C(F)
    (F)F    		 N~1~-methyl-4-(trifluoromethyl)benzene-1,2-diamine
    38063 U44 2 C11 H22 N2 O3 S InChI=1S/C11H22N2O3S/c1-1
    1(2,3)9(15)10(16)13-5-4-8
    (14)12-6-7-17/h9,15,17H,4
    -7H2,1-3H3,(H,12,14)(H,13
    ,16)/t9-/m0/s1;
    YIIGMETYCAAZBV-VIFPVBQESA-N    		 CC(C)(C)C(C(=O)NCCC(=O)NCCS)O; CC(C)(C)[
    CH](O)C(=O)NCCC(=O)NCCS; CC(C)(C)[C@H](C
    (=O)NCCC(=O)NCCS)O; CC(C)(C)[C@@H](O)C(=
    O)NCCC(=O)NCCS; C(S)CNC(CCNC(=O)C(C(C)(C
    )C)O)=O    		 (2R)-2-hydroxy-3,3-dimethyl-N-{3-oxo-3-[(2-sulfanylethyl)amino]propyl}butanamide
    38064 U45
    ZINC000032909538    		 1 C24 H20 N4 O3 InChI=1S/C24H20N4O3/c25-2
    3(30)22-18-9-1-2-10-19(18
    )24(31)28(26-22)14-15(29)
    13-27-20-11-5-3-7-16(20)1
    7-8-4-6-12-21(17)27/h1-12
    ,15,29H,13-14H2,(H2,25,30
    )/t15-/m1/s1;
    GAPCICIYPZRQFH-OAHLLOKOSA-N    		 NC(=O)C1=NN(C[C@H](O)Cn2c3ccccc3c4ccccc2
    4)C(=O)c5ccccc15; c1ccc2c(c1)c3ccccc3n2C
    [C@H](CN4C(=O)c5ccccc5C(=N4)C(=O)N)O; NC
    (=O)C1=NN(C[CH](O)Cn2c3ccccc3c4ccccc24)C
    (=O)c5ccccc15; c1ccc2c(c1)c3ccccc3n2CC(C
    N4C(=O)c5ccccc5C(=N4)C(=O)N)O    		 3-[(2~{R})-3-carbazol-9-yl-2-oxidanyl-propyl]-4-oxidanylidene-phthalazine-1-carboxamide
    38065 U46
    ZINC000043772225    		 1 C21 H34 O4 InChI=1S/C21H34O4/c1-2-3-
    6-9-17(22)12-13-19-18(16-
    14-20(19)25-15-16)10-7-4-
    5-8-11-21(23)24/h4,7,12-1
    3,16-20,22H,2-3,5-6,8-11,
    14-15H2,1H3,(H,23,24)/b7-
    4-,13-12+/t16-,17-,18+,19
    -,20-/m1/s1;
    LQANGKSBLPMBTJ-ZESXDWFFSA-N    		 CCCCCC(C=CC1C2CC(C1CC=CCCCC(=O)O)CO2)O;
    CCCCC[CH](O)C=C[CH]1[CH]2C[CH](CO2)[CH]1
    CC=CCCCC(O)=O; CCCCC[C@H](\C=C\[C@H]1[C@
    H]2C[C@@H]([C@@H]1C\C=C/CCCC(=O)O)CO2)O;
    CCCCC[C@@H](O)/C=C/[C@H]1[C@H]2C[C@H](C
    O2)[C@@H]1C\C=C/CCCC(O)=O; O=C(O)CCC\C=C
    /CC2C(/C=C/C(O)CCCCC)C1OCC2C1    		 (5E)-7-{6-[(1E)-3-HYDROXYOCT-1-ENYL]-2-OXABICYCLO[2.2.1]HEPT-5-YL}HEPT-5-ENOIC ACID;
    9,11-DIDEOXY-9,11-METHANOEPOXY PROSTAGLANDIN F2
    38066 U48 0 C10 H17 N3 O7 P InChI=1S/C10H16N3O7P/c1-5
    -3-13(10(15)12-9(5)11)8-2
    -6(14)7(20-8)4-19-21(16,1
    7)18/h3,6-8,14H,2,4H2,1H3
    ,(H2,11,12,15)(H2,16,17,1
    8)/p+1/t6-,7+,8+/m0/s1;
    RGDVNLHBCKWZDA-XLPZGREQSA-O    		 CC1=CN([CH]2C[CH](O)[CH](CO[P](O)(O)=O)O
    2)C(=O)[NH+]=C1N; CC1=CN([C@H]2C[C@H](O)
    [C@@H](CO[P](O)(O)=O)O2)C(=O)[NH+]=C1N;
    CC1=CN(C(=O)[NH+]=C1N)C2CC(C(O2)COP(=O)(
    O)O)O; CC1=CN(C(=O)[NH+]=C1N)[C@H]2C[C@@
    H]([C@H](O2)COP(=O)(O)O)O    		 5-METHYL-2'-DEOXY-N3-PROTONATED CYTIDINE-5'-MONOPHOSPHATE;
    [(2~{R},3~{S},5~{R})-5-(4-azanyl-5-methyl-2-oxidanylidene-pyrimidin-3-ium-1-yl)-3-oxidanyl-oxolan-2-yl]methyl dihydrogen phosphate
    38067 U49
    CHEMBL496879
    DB08674
    ZINC000003870365    		 1 C26 H21 N5 O2 InChI=1S/C26H21N5O2/c27-1
    2-19-5-4-17-10-25(19)33-2
    1-7-6-18-2-1-3-24(22(18)1
    1-21)31-9-8-23(26(31)32)2
    9-14-20-13-28-16-30(20)15
    -17/h1-7,10-11,13,16,23,2
    9H,8-9,14-15H2/t23-/m1/s1;
    USPFJPDEADLGIG-HSZRJFAPSA-N    		 c1cc2ccc3cc2c(c1)N4CCC(C4=O)NCc5cncn5Cc6
    ccc(c(c6)O3)C#N; O=C1[CH]2CCN1c3cccc4ccc
    (Oc5cc(Cn6cncc6CN2)ccc5C#N)cc34; O=C1[C@
    H]2CCN1c3cccc4ccc(Oc5cc(Cn6cncc6CN2)ccc5
    C#N)cc34; O=C3N4c6c5cc(Oc1cc(ccc1C#N)Cn2
    cncc2CNC3CC4)ccc5ccc6    		 (20S)-19,20,21,22-TETRAHYDRO-19-OXO-5H-18,20-ETHANO-12,14-ETHENO-6,10-METHENO-18H-BENZ[D]IMIDAZO[4,3-K][1,6,9,12]OXATRI AZA-CYCLOOCTADECOSINE-9-CARBONITRILE;
    COMPOUND 49
    38068 U4B 1 C7 H4 F N O4 InChI=1S/C7H4FNO4/c8-4-3(
    6(10)11)1-2-9-5(4)7(12)13
    /h1-2H,(H,10,11)(H,12,13);
    IEQUQLPYQQVCNF-UHFFFAOYSA-N    		 c1cnc(c(c1C(=O)O)F)C(=O)O; OC(=O)c1ccnc(
    C(O)=O)c1F    		 3-fluoranylpyridine-2,4-dicarboxylic acid
    38069 U4C 2 C12 H14 N2 O InChI=1S/C12H14N2O/c15-11
    -12(6-3-7-13-12)8-9-4-1-2
    -5-10(9)14-11/h1-2,4-5,13
    H,3,6-8H2,(H,14,15)/t12-/
    m0/s1;
    ABOZUPQQWCLVDB-LBPRGKRZSA-N    		 O=C1Nc2ccccc2C[C]13CCCN3; O=C1Nc2ccccc2C
    C21CCCN2; O=C1Nc2ccccc2C[C@@]13CCCN3; c1
    ccc2c(c1)CC3(CCCN3)C(=O)N2; c1ccc2c(c1)C
    [C@@]3(CCCN3)C(=O)N2    		 (2S)-1',4'-dihydro-2'H-spiro[pyrrolidine-2,3'-quinolin]-2'-one
    38070 U4D
    ZINC000008698270    		 1 C6 H4 F3 N O InChI=1S/C6H4F3NO/c7-6(8,
    9)4-1-2-5(11)10-3-4/h1-3H
    ,(H,10,11);
    BYRJSCNPUHYZQE-UHFFFAOYSA-N    		 c1cc(ncc1C(F)(F)F)O; Oc1ccc(cn1)C(F)(F)F
    ; FC(F)(F)c1cnc(O)cc1    		 5-(trifluoromethyl)pyridin-2-one
    38071 U4F
    ZINC000020623001    		 2 C23 H20 N2 O3 InChI=1S/C23H20N2O3/c26-2
    2-16-5-2-1-4-15(16)18-14-
    20(24-19-7-3-6-17(22)21(1
    8)19)25-10-8-23(9-11-25)2
    7-12-13-28-23/h1-7,14H,8-
    13H2;
    WRRCVQZTYRSVQE-UHFFFAOYSA-N    		 c1ccc2c(c1)-c3cc(nc4c3c(ccc4)C2=O)N5CCC6
    (CC5)OCCO6; O=C1c2ccccc2c3cc(nc4cccc1c34
    )N5CCC6(CC5)OCCO6    		 15-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-14-azatetracyclo[7.7.1.0^{2,7}.0^{13,17}]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-8-one
    38072 U4G
    CHEMBL440685
    ZINC000001652272    		 8 C9 H21 N3 InChI=1S/C9H21N3/c1-2-3-4
    -5-6-7-8-12-9(10)11/h2-8H
    2,1H3,(H4,10,11,12);
    XPYXSZDENRDLKD-UHFFFAOYSA-N    		 [H]/N=C(\N)/NCCCCCCCC; C(C)CCCCCCNC(\N)=
    N; CCCCCCCCNC(N)=N; CCCCCCCCNC(=N)N    		 N-octylguanidine
    38073 U4I 4 C19 H21 F2 N3 O4 S InChI=1S/C19H21F2N3O4S/c1
    -12-7-14(19(20)21)9-17(8-
    12)29(27,28)24(3)11-18(26
    )23-16-6-4-5-15(10-16)22-
    13(2)25/h4-10,19H,11H2,1-
    3H3,(H,22,25)(H,23,26);
    MYNNHYIXRANCAX-UHFFFAOYSA-N    		 CN(CC(=O)Nc1cccc(NC(C)=O)c1)[S](=O)(=O)c
    2cc(C)cc(c2)C(F)F; O=S(=O)(N(C)CC(=O)Nc1
    cccc(NC(C)=O)c1)c1cc(C)cc(c1)C(F)F; Cc1c
    c(cc(c1)S(=O)(=O)N(C)CC(=O)Nc2cccc(c2)NC
    (=O)C)C(F)F    		 N-(3-acetamidophenyl)-N~2~-[3-(difluoromethyl)-5-methylbenzene-1-sulfonyl]-N~2~-methylglycinamide
    38074 U4J
    CHEMBL4073646
    ZINC000001132980    		 4 C14 H12 O3 InChI=1S/C14H12O3/c1-17-1
    3-7-5-10(6-8-13)11-3-2-4-
    12(9-11)14(15)16/h2-9H,1H
    3,(H,15,16);
    VWDMBLJBLIUXFS-UHFFFAOYSA-N    		 COc1ccc(cc1)c2cccc(c2)C(=O)O; COc1ccc(cc
    1)c2cccc(c2)C(O)=O    		 3-(4-methoxyphenyl)benzoic acid
    38075 U4K
    CHEMBL1727684
    ZINC000000851327    		 1 C11 H9 N O2 S InChI=1S/C11H9NO2S/c13-10
    (14)7-15-11-9-4-2-1-3-8(9
    )5-6-12-11/h1-6H,7H2,(H,1
    3,14);
    PISYQRRSPUEVQL-UHFFFAOYSA-N    		 OC(=O)CSc1nccc2ccccc12; c1ccc2c(c1)ccnc2
    SCC(=O)O    		 2-isoquinolin-1-ylsulfanylethanoic acid;
    (Isoquinolin-1-ylsulfanyl)-acetic acid;
    2-(Isoquinolin-1-ylthio)acetic acid
    38076 U4L 1 C26 H30 N8 O InChI=1S/C26H30N8O/c1-3-2
    1(35)34-15-26(16-34)8-11-
    33(14-26)24-18(12-27)23(2
    9-25(30-24)32-9-4-5-10-32
    )22-17(2)6-7-20-19(22)13-
    28-31-20/h6-7,13H,3-5,8-1
    1,14-16H2,1-2H3,(H,28,31);
    FTVJMOHSJKCESM-UHFFFAOYSA-N    		 CCC(=O)N1CC2(C1)CCN(C2)c3c(c(nc(n3)N4CCC
    C4)c5c(ccc6c5cn[nH]6)C)C#N; CCC(=O)N1CC2
    (CCN(C2)c3nc(nc(c3C#N)c4c(C)ccc5[nH]ncc4
    5)N6CCCC6)C1; CCC(=O)N1CC2(CCN(C2)c2nc(n
    c(c3c(C)ccc4[NH]ncc34)c2C#N)N2CCCC2)C1    		 (4P)-4-(5-methyl-1H-indazol-4-yl)-6-(2-propanoyl-2,6-diazaspiro[3.4]octan-6-yl)-2-(pyrrolidin-1-yl)pyrimidine-5-carbonitrile
    38077 U4M 0 C10 H14 F N2 O8 P InChI=1S/C10H14FN2O8P/c1-
    10(4-20-22(17,18)19)7(15)
    6(11)8(21-10)13-3-2-5(14)
    12-9(13)16/h2-3,6-8,15H,4
    H2,1H3,(H,12,14,16)(H2,17
    ,18,19)/t6-,7+,8-,10-/m1/
    s1;
    ZQJMYOGITIALJZ-IBCQBUCCSA-N    		 C[C@]1([C@H]([C@H]([C@@H](O1)N2C=CC(=O)N
    C2=O)F)O)COP(=O)(O)O; C1(OC(C(C1F)O)(COP
    (O)(=O)O)C)N2C(NC(C=C2)=O)=O; C[C]1(CO[P
    ](O)(O)=O)O[CH]([CH](F)[CH]1O)N2C=CC(=O)
    NC2=O; C[C@]1(CO[P](O)(O)=O)O[C@H]([C@H]
    (F)[C@@H]1O)N2C=CC(=O)NC2=O; CC1(C(C(C(O
    1)N2C=CC(=O)NC2=O)F)O)COP(=O)(O)O    		 1-{2,5-dideoxy-2-fluoro-4-[(phosphonooxy)methyl]-alpha-L-lyxofuranosyl}pyrimidine-2,4(1H,3H)-dione;
    2'-F,4'-alpha-methyl uridine 5--(dihydrogen phosphate)
    38078 U4N 2 C26 H25 F3 N6 O3 S InChI=1S/C26H25F3N6O3S/c2
    7-26(28,29)16-39(36,37)35
    -22-9-10-23(19-7-2-1-6-18
    (19)22)38-24-20(8-4-13-31
    -24)21-11-14-32-25(34-21)
    33-17-5-3-12-30-15-17/h1-
    2,4,6-11,13-14,17,30,35H,
    3,5,12,15-16H2,(H,32,33,3
    4)/t17-/m0/s1;
    LVBYPSVRFGNRPW-KRWDZBQOSA-N    		 c1ccc2c(c1)c(ccc2Oc3c(cccn3)c4ccnc(n4)N[
    C@H]5CCCNC5)NS(=O)(=O)CC(F)(F)F; FC(F)(F
    )C[S](=O)(=O)Nc1ccc(Oc2ncccc2c3ccnc(N[C@
    H]4CCCNC4)n3)c5ccccc15; c1ccc2c(c1)c(ccc
    2Oc3c(cccn3)c4ccnc(n4)NC5CCCNC5)NS(=O)(=
    O)CC(F)(F)F; FC(F)(F)C[S](=O)(=O)Nc1ccc(
    Oc2ncccc2c3ccnc(N[CH]4CCCNC4)n3)c5ccccc1
    5    		 2,2,2-tris(fluoranyl)-~{N}-[4-[3-[2-[[(3~{S})-piperidin-3-yl]amino]pyrimidin-4-yl]pyridin-2-yl]oxynaphthalen-1-yl]ethanesulfonamide
    38079 U4O 4 C29 H26 N4 O3 InChI=1S/C29H26N4O3/c34-2
    8(25-12-3-4-13-30-25)32-1
    4-16-33(17-15-32)29(35)26
    -22-9-1-2-11-24(22)31-27-
    20(7-5-10-23(26)27)19-21-
    8-6-18-36-21/h1-4,6,8-9,1
    1-13,18-19H,5,7,10,14-17H
    2/b20-19+;
    PINFHQOHENYZDE-FMQUCBEESA-N    		 c1ccc2c(c1)c(c3c(n2)C(=Cc4ccco4)CCC3)C(=
    O)N5CCN(CC5)C(=O)c6ccccn6; c1ccc2c(c1)c(
    c3c(n2)/C(=C/c4ccco4)/CCC3)C(=O)N5CCN(CC
    5)C(=O)c6ccccn6; O=C(N1CCN(CC1)C(=O)c2c3
    CCCC(=Cc4occc4)c3nc5ccccc25)c6ccccn6; O=
    C(N1CCN(CC1)C(=O)c2c3CCC\C(=C/c4occc4)c3
    nc5ccccc25)c6ccccn6    		 [4-[[(4~{E})-4-(furan-2-ylmethylidene)-2,3-dihydro-1~{H}-acridin-9-yl]carbonyl]piperazin-1-yl]-pyridin-2-yl-methanone
    38080 U4P
    CHEMBL3250647
    ZINC000006490943    		 4 C9 H12 N2 O5 InChI=1S/C9H12N2O5/c1-4-6
    (13)7(14)8(16-4)11-3-2-5(
    12)10-9(11)15/h2-4,6-8,13
    -14H,1H3,(H,10,12,15)/t4-
    ,6-,7-,8-/m1/s1;
    WUBAOANSQGKRHF-XVFCMESISA-N    		 CC1C(C(C(O1)N2C=CC(=O)NC2=O)O)O; C[C@H]1
    O[C@H]([C@H](O)[C@@H]1O)N2C=CC(=O)NC2=O;
    C[CH]1O[CH]([CH](O)[CH]1O)N2C=CC(=O)NC2
    =O; O=C1NC(=O)C=CN1C2C(C(C(O2)C)O)O; C[C
    @@H]1[C@H]([C@H]([C@@H](O1)N2C=CC(=O)NC2
    =O)O)O    		 5'-deoxyuridine
    38081 U4Q
    ZINC000238638298    		 2 C7 H4 F N O4 InChI=1S/C7H4FNO4/c8-4-2-
    9-5(7(12)13)1-3(4)6(10)11
    /h1-2H,(H,10,11)(H,12,13);
    YMTWJDCPCBQOIJ-UHFFFAOYSA-N    		 c1c(c(cnc1C(=O)O)F)C(=O)O; OC(=O)c1cc(C(
    O)=O)c(F)cn1    		 5-fluoranylpyridine-2,4-dicarboxylic acid
    38082 U4R 2 C4 H9 O4 P InChI=1S/C4H9O4P/c1-2-3-4
    -8-9(5,6)7/h2-3H,4H2,1H3,
    (H2,5,6,7)/b3-2+;
    KCUTZTDKOSEILP-NSCUHMNNSA-N    		 CC=CCOP(=O)(O)O; O=P(O)(O)OC\C=C\C; C/C=
    C/CO[P](O)(O)=O; C/C=C/COP(=O)(O)O; CC=C
    CO[P](O)(O)=O    		 (2E)-but-2-en-1-yl dihydrogen phosphate
    38083 U4S
    ZINC000058649356    		 1 C13 H19 N3 O5 InChI=1S/C13H19N3O5/c17-9
    -3-6-16(13(20)14-9)12-11(
    19)10(18)8(21-12)7-15-4-1
    -2-5-15/h3,6,8,10-12,18-1
    9H,1-2,4-5,7H2,(H,14,17,2
    0)/t8-,10-,11+,12+/m0/s1;
    RPODXOXNOBCNGM-OHBODLIOSA-N    		 O[CH]1[CH](O)[CH](O[CH]1CN2CCCC2)N3C=CC(
    =O)NC3=O; O=C1NC(=O)N(C=C1)C2OC(C(O)C2O)
    CN3CCCC3; C1CCN(C1)CC2C(C(C(O2)N3C=CC(=O
    )NC3=O)O)O; C1CCN(C1)C[C@H]2[C@@H]([C@H]
    ([C@@H](O2)N3C=CC(=O)NC3=O)O)O; O[C@@H]1
    [C@@H](O)[C@@H](O[C@H]1CN2CCCC2)N3C=CC(=
    O)NC3=O    		 1-(5-deoxy-5-pyrrolidin-1-yl-alpha-L-arabinofuranosyl)pyrimidine-2,4(1H,3H)-dione
    38084 U4T
    CHEMBL1421818
    ZINC000000069806    		 2 C13 H10 O2 S InChI=1S/C13H10O2S/c14-13
    (15)11-7-9-6-5-8-3-1-2-4-
    10(8)12(9)16-11/h1-4,7H,5
    -6H2,(H,14,15);
    IGBRCZHGFVMFCR-UHFFFAOYSA-N    		 c1ccc-2c(c1)CCc3c2sc(c3)C(=O)O; OC(=O)c1
    sc2c(CCc3ccccc23)c1    		 4H,5H-naphtho[1,2-b]thiophene-2-carboxylic acid;
    4,5-Dihydronaphtho[1,2-b]thiophene-2-carboxylic acid;
    4,5-dihydrobenzo[g][1]benzothiole-2-carboxylic acid
    38085 U4U 3 C23 H22 Cl F N2 O3 InChI=1S/C23H22ClFN2O3/c1
    -3-14-10-15-11-26-8-9-27(
    19(29)4-2)12-16(26)13-30-
    23(15)22(25)20(14)21-17(2
    4)6-5-7-18(21)28/h1,5-7,1
    0,16,28H,4,8-9,11-13H2,2H
    3/t16-/m1/s1;
    OMTNYVPXTAMVCY-MRXNPFEDSA-N    		 CCC(=O)N1CCN2Cc3cc(c(c(c3OC[C@H]2C1)F)c4
    c(cccc4Cl)O)C#C; CCC(=O)N1CCN2Cc3cc(C#C)
    c(c(F)c3OC[C@H]2C1)c4c(O)cccc4Cl; Oc1ccc
    c(Cl)c1c1c(C#C)cc2CN3CCN(CC3COc2c1F)C(=O
    )CC; CCC(=O)N1CCN2Cc3cc(c(c(c3OCC2C1)F)c
    4c(cccc4Cl)O)C#C; CCC(=O)N1CCN2Cc3cc(C#C
    )c(c(F)c3OC[CH]2C1)c4c(O)cccc4Cl    		 1-[(5S,9P,12aR)-9-(2-chloro-6-hydroxyphenyl)-8-ethynyl-10-fluoro-3,4,12,12a-tetrahydro-6H-pyrazino[2,1-c][1,4]benzoxazepin-2(1H)-yl]propan-1-one
    38086 U4V
    CHEMBL4636750    		 1 C19 H23 N7 O6 S InChI=1S/C19H23N7O6S/c1-1
    1-8-25(19(29)22-18(11)28)
    17-6-15(16(10-27)32-17)26
    -9-13(23-24-26)7-21-12-2-
    4-14(5-3-12)33(20,30)31/h
    2-5,8-9,15-17,21,27H,6-7,
    10H2,1H3,(H2,20,30,31)(H,
    22,28,29)/t15-,16+,17+/m0
    /s1;
    JHJCKCYGIJXIQG-GVDBMIGSSA-N    		 CC1=CN(C(=O)NC1=O)C2CC(C(O2)CO)n3cc(nn3)
    CNc4ccc(cc4)S(=O)(=O)N; CC1=CN([CH]2C[CH
    ]([CH](CO)O2)n3cc(CNc4ccc(cc4)[S](N)(=O)
    =O)nn3)C(=O)NC1=O; CC1=CN([C@H]2C[C@@H](
    [C@@H](CO)O2)n3cc(CNc4ccc(cc4)[S](N)(=O)
    =O)nn3)C(=O)NC1=O; c1(S(=O)(=O)N)ccc(cc1
    )NCc4nnn(C3CC(N2C=C(C(=O)NC2=O)C)OC3CO)c
    4; CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H]
    (O2)CO)n3cc(nn3)CNc4ccc(cc4)S(=O)(=O)N    		 3'-deoxy-3'-(4-{[(4-sulfamoylphenyl)amino]methyl}-1H-1,2,3-triazol-1-yl)thymidine
    38087 U4W
    CHEMBL3805123    		 1 C32 H36 F2 N6 O2 InChI=1S/C32H36F2N6O2/c1-
    39-10-12-40(13-11-39)25-5
    -8-27(30(19-25)35-24-3-6-
    26(41)7-4-24)32(42)36-31-
    28-17-20(2-9-29(28)37-38-
    31)14-21-15-22(33)18-23(3
    4)16-21/h2,5,8-9,15-19,24
    ,26,35,41H,3-4,6-7,10-14H
    2,1H3,(H2,36,37,38,42)/t2
    4-,26-;
    COPINYWCESNOFK-YOCNBXQISA-N    		 CN1CCN(CC1)c2ccc(C(=O)Nc3n[nH]c4ccc(Cc5c
    c(F)cc(F)c5)cc34)c(N[CH]6CC[CH](O)CC6)c2
    ; CN1CCN(CC1)c2ccc(c(c2)NC3CCC(CC3)O)C(=
    O)Nc4c5cc(ccc5[nH]n4)Cc6cc(cc(c6)F)F; CN
    1CCN(CC1)c2ccc(C(=O)Nc3n[nH]c4ccc(Cc5cc(
    F)cc(F)c5)cc34)c(N[C@H]6CC[C@H](O)CC6)c2    		 N-[5-(3,5-DIFLUOROBENZYL)-1H-INDAZOL-3-YL]-2-[(4-HYDROXYCYCLOHEXYL)AMINO]-4-(4-METHYLPIPERAZIN-1-YL) BENZAMIDE
    38088 U4X
    CHEMBL3354023
    ZINC000299825006    		 1 C26 H33 N O5 InChI=1S/C26H33NO5/c28-16
    -23-25(30)26(31)24(29)15-
    27(23)12-6-1-7-13-32-17-1
    9-14-18-8-2-3-9-20(18)22-
    11-5-4-10-21(19)22/h2-5,8
    -11,14,23-26,28-31H,1,6-7
    ,12-13,15-17H2/t23-,24+,2
    5-,26-/m1/s1;
    ULWVXKHMHFFLQL-XDZVQPMWSA-N    		 c1ccc2c(c1)cc(c3c2cccc3)COCCCCCN4C[C@@H]
    ([C@H]([C@@H]([C@H]4CO)O)O)O; c1ccc2c(c1
    )cc(c3c2cccc3)COCCCCCN4CC(C(C(C4CO)O)O)O
    ; OC[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)CN1
    CCCCCOCc2cc3ccccc3c4ccccc24; OC[CH]1[CH]
    (O)[CH](O)[CH](O)CN1CCCCCOCc2cc3ccccc3c4
    ccccc24    		 (2R,3R,4R,5S)-2-(hydroxymethyl)-1-[5-(phenanthren-9-ylmethoxy)pentyl]piperidine-3,4,5-triol
    38089 U4Y 3 C23 H28 N6 O7 S InChI=1S/C23H28N6O7S/c24-
    20-17-21(26-10-25-20)29(1
    1-27-17)22-19(33)18(32)15
    (36-22)9-37-8-7-14(23(34)
    35)28-16(31)6-3-12-1-4-13
    (30)5-2-12/h1-6,10-15,18-
    19,22,30,32-33H,7-9H2,(H,
    28,31)(H,34,35)(H2,24,25,
    26)/b6-3+/t12-,13?,14-,15
    +,18+,19+,22+/m0/s1;
    MCKGCHUZDZFSOU-PDOWKVAKSA-N    		 c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C
    @H](O3)CSCC[C@@H](C(=O)O)NC(=O)/C=C/C4C=
    CC(C=C4)O)O)O)N; Nc1ncnc2n(cnc12)[CH]3O[
    CH](CSCC[CH](NC(=O)C=C[CH]4C=C[CH](O)C=C
    4)C(O)=O)[CH](O)[CH]3O; Nc1ncnc2n(cnc12)
    [C@@H]3O[C@H](CSCC[C@H](NC(=O)/C=C/[C@@H
    ]4C=C[C@@H](O)C=C4)C(O)=O)[C@@H](O)[C@H]
    3O; c1(N)ncnc2c1ncn2C4OC(CSCCC(NC(=O)[C@
    H]=[C@H]C3C=CC(C=C3)O)C(O)=O)C(C4O)O; c1
    nc(c2c(n1)n(cn2)C3C(C(C(O3)CSCCC(C(=O)O)
    NC(=O)C=CC4C=CC(C=C4)O)O)O)N    		 (2S)-4-({[(2S,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl}sulfanyl)-2-{[(2E)-3-(cis-4-hydroxycyclohexa-2,5-dien-1-yl)prop-2-enoyl]amino}butanoic acid
    38090 U4Z
    ZINC000008219952    		 16 C40 H56 InChI=1S/C40H56/c1-32(2)1
    8-13-21-35(5)24-15-26-36(
    6)25-14-22-33(3)19-11-12-
    20-34(4)23-16-27-37(7)29-
    30-39-38(8)28-17-31-40(39
    ,9)10/h11-12,14-16,18-20,
    22-27,29-30H,13,17,21,28,
    31H2,1-10H3/b12-11+,22-14
    +,23-16+,26-15+,30-29+,33
    -19+,34-20+,35-24+,36-25+
    ,37-27+;
    HRQKOYFGHJYEFS-BXOLYSJBSA-N    		 CC1=C(C(CCC1)(C)C)C=CC(=CC=CC(=CC=CC=C(C
    )C=CC=C(C)C=CC=C(C)CCC=C(C)C)C)C; CC1=C(
    C(CCC1)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(\
    C)/C=C/C=C(\C)/C=C/C=C(\C)/CCC=C(C)C)/C)
    /C; CC(C)=CCCC(C)=CC=CC(C)=CC=CC(C)=CC=C
    C=C(C)C=CC=C(C)C=CC1=C(C)CCCC1(C)C; CC(C
    )=CCC/C(C)=C/C=C/C(C)=C/C=C/C(C)=C/C=C/C
    =C(C)/C=C/C=C(C)/C=C/C1=C(C)CCCC1(C)C    		 gamma-Carotene;
    2-[(1~{E},3~{E},5~{E},7~{E},9~{E},11~{E},13~{E},15~{E},17~{E},19~{E})-3,7,12,16,20,24-hexamethylpentacosa-1,3,5,7,9,11,13,15,17,19,23-undecaenyl]-1,3,3-trimethyl-cyclohexene
    38091 U50 1 C23 H29 Cl2 N7 O2 InChI=1S/C23H29Cl2N7O2/c1
    -6-18(33)32-10-12(11-32)2
    7-22(34)19-20(25)28-17(31
    (19)5)9-26-21-13-7-14(23(
    2,3)4)15(24)8-16(13)29-30
    -21/h7-8,12H,6,9-11H2,1-5
    H3,(H,27,34)(H2,26,29,30);
    KYVZFSAQOGDINA-UHFFFAOYSA-N    		 CCC(=O)N1CC(C1)NC(=O)c2n(C)c(CNc3n[nH]c4
    cc(Cl)c(cc34)C(C)(C)C)nc2Cl; CCC(=O)N1CC
    (C1)NC(=O)c1c(Cl)nc(CNc2n[NH]c3cc(Cl)c(c
    c32)C(C)(C)C)n1C; CCC(=O)N1CC(C1)NC(=O)c
    2c(nc(n2C)CNc3c4cc(c(cc4[nH]n3)Cl)C(C)(C
    )C)Cl    		 2-{[(5-tert-butyl-6-chloro-1H-indazol-3-yl)amino]methyl}-4-chloro-1-methyl-N-(1-propanoylazetidin-3-yl)-1H-imidazole-5-carboxamide
    38092 U51
    DB08675
    ZINC000049872120    		 6 C20 H32 N2 O2 InChI=1S/C20H32N2O2/c1-2-
    3-4-5-6-9-12-16-17(19-15-
    18(16)21-22-19)13-10-7-8-
    11-14-20(23)24/h7,9-10,12
    ,16-19H,2-6,8,11,13-15H2,
    1H3,(H,23,24)/b10-7-,12-9
    +/t16-,17-,18-,19+/m1/s1;
    SRIZDZJPKIYUPZ-IDUFWMFESA-N    		 O=C(O)CCC/C=C\CC2C1N=NC(C1)C2/C=C/CCCCCC
    ; CCCCCCC=C[CH]1[CH]2C[CH](N=N2)[CH]1CC=
    CCCCC(O)=O; CCCCCC/C=C/[C@H]1[C@H]2C[C@@
    H]([C@@H]1CC=CCCCC(=O)O)N=N2; CCCCCCC=CC
    1C2CC(C1CC=CCCCC(=O)O)N=N2; CCCCCC\C=C\[
    C@H]1[C@H]2C[C@H](N=N2)[C@@H]1C\C=C/CCCC
    (O)=O    		 (5Z)-7-{(1R,4S,5R,6R)-6-[(1E)-oct-1-en-1-yl]-2,3-diazabicyclo[2.2.1]hept-2-en-5-yl}hept-5-enoic acid;
    9,11-AZOPROSTA-5Z,13E-DIEN-1-OIC ACID;
    U-51605
    38093 U52
    CHEMBL4640049    		 19 C24 H29 Cl N6 O3 InChI=1S/C24H29ClN6O3/c1-
    14-7-15(2)12-31(11-14)24-
    27-10-18(25)22(29-24)28-1
    7-5-6-19-16(8-17)9-20(23(
    33)30(19)4)34-13-21(32)26
    -3/h5-6,8-10,14-15H,7,11-
    13H2,1-4H3,(H,26,32)(H,27
    ,28,29)/t14-,15+;
    GXTJETQFYHZHNB-GASCZTMLSA-N    		 CC1CC(CN(C1)c2ncc(c(n2)Nc3ccc4c(c3)C=C(C
    (=O)N4C)OCC(=O)NC)Cl)C; CNC(=O)COC1=Cc2c
    c(Nc3nc(ncc3Cl)N4C[CH](C)C[CH](C)C4)ccc2
    N(C)C1=O; C[C@@H]1C[C@@H](CN(C1)c2ncc(c(
    n2)Nc3ccc4c(c3)C=C(C(=O)N4C)OCC(=O)NC)Cl
    )C; CNC(=O)COC1=Cc2cc(Nc3nc(ncc3Cl)N4C[C
    @@H](C)C[C@@H](C)C4)ccc2N(C)C1=O    		 2-[6-[[5-chloranyl-2-[(3~{S},5~{R})-3,5-dimethylpiperidin-1-yl]pyrimidin-4-yl]amino]-1-methyl-2-oxidanylidene-quinolin-3-yl]oxy-~{N}-methyl-ethanamide
    38094 U53
    CHEMBL2036502
    ZINC000084738748    		 3 C16 H16 N2 O3 S InChI=1S/C16H16N2O3S/c1-3
    -21-16(19)13-10-18-14-6-5
    -11(20-2)9-12(14)15(13)22
    -8-4-7-17/h5-6,9-10H,3-4,
    8H2,1-2H3;
    TZDUQSHGGUOAJU-UHFFFAOYSA-N    		 CCOC(=O)c1cnc2ccc(OC)cc2c1SCCC#N; CCOC(=
    O)c1cnc2ccc(cc2c1SCCC#N)OC    		 ethyl 4-(2-cyanoethylsulfanyl)-6-methoxy-quinoline-3-carboxylate
    38095 U54 1 C21 H41 N5 O4 InChI=1S/C21H41N5O4/c22-1
    0-6-5-9-16-14-26(25-24-16
    )12-8-4-2-1-3-7-11-23-18-
    13-19(28)21(30)20(29)17(1
    8)15-27/h14,17-21,23,27-3
    0H,1-13,15,22H2/t17-,18+,
    19-,20+,21+/m0/s1;
    IZNFXKUUDPEZNL-QGLKVJOYSA-N    		 c1c(nnn1CCCCCCCCN[C@@H]2C[C@@H]([C@H]([C
    @@H]([C@H]2CO)O)O)O)CCCCN; c1c(nnn1CCCCC
    CCCNC2CC(C(C(C2CO)O)O)O)CCCCN; NCCCCc1cn
    (CCCCCCCCN[CH]2C[CH](O)[CH](O)[CH](O)[CH
    ]2CO)nn1; NCCCCc1cn(CCCCCCCCN[C@@H]2C[C@
    H](O)[C@@H](O)[C@H](O)[C@H]2CO)nn1    		 (1S,2R,3R,4R,5R)-5-[8-[4-(4-azanylbutyl)-1,2,3-triazol-1-yl]octylamino]-4-(hydroxymethyl)cyclohexane-1,2,3-triol
    38096 U55
    CHEMBL265964
    DB03307
    ZINC000000394592    		 1 C10 H11 N5 O2 S InChI=1S/C10H11N5O2S/c11-
    9-5-10(14-6-13-9)15-7-1-3
    -8(4-2-7)18(12,16)17/h1-6
    H,(H2,12,16,17)(H3,11,13,
    14,15);
    FVFVVRPJERUECT-UHFFFAOYSA-N    		 Nc1cc(Nc2ccc(cc2)[S](N)(=O)=O)ncn1; O=S(
    =O)(N)c2ccc(Nc1ncnc(N)c1)cc2; c1cc(ccc1N
    c2cc(ncn2)N)S(=O)(=O)N    		 4-[(6-AMINO-4-PYRIMIDINYL)AMINO]BENZENESULFONAMIDE
    38097 U56 3 C9 H13 N3 O6 InChI=1S/C9H13N3O6/c13-3-
    4-6(14)7(15)8(18-4)12-2-1
    -5(11-17)10-9(12)16/h1-2,
    4,6-8,13-15,17H,3H2,(H,10
    ,11,16)/t4-,6-,7-,8-/m1/s
    1;
    XCUAIINAJCDIPM-XVFCMESISA-N    		 C1=CN(C(=O)N=C1NO)C2C(C(C(O2)CO)O)O; OC[
    CH]1O[CH]([CH](O)[CH]1O)N2C=CC(=NC2=O)NO
    ; OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N2C=CC
    (=NC2=O)NO; ONC1=NC(=O)N(C=C1)C1OC(CO)C(
    O)C1O; C1=CN(C(=O)N=C1NO)[C@H]2[C@@H]([C
    @@H]([C@H](O2)CO)O)O    		 N-hydroxycytidine
    38098 U57
    CHEMBL4594258    		 8 C14 H20 F N5 O InChI=1S/C14H20FN5O/c1-3-
    4-5-14(2,8-21)20-12-11-10
    (18-13(16)19-12)6-9(15)7-
    17-11/h6-7,21H,3-5,8H2,1-
    2H3,(H3,16,18,19,20)/t14-
    /m1/s1;
    HTCJUBZBSJQWBW-CQSZACIVSA-N    		 CCCC[C@](C)(CO)Nc1c2c(cc(cn2)F)nc(n1)N;
    CCCCC(C)(CO)Nc1c2c(cc(cn2)F)nc(n1)N; C(C
    C)CC(CO)(C)Nc2c1c(cc(cn1)F)nc(n2)N; CCCC
    [C](C)(CO)Nc1nc(N)nc2cc(F)cnc12; CCCC[C@
    ](C)(CO)Nc1nc(N)nc2cc(F)cnc12    		 (2R)-2-[(2-amino-7-fluoropyrido[3,2-d]pyrimidin-4-yl)amino]-2-methylhexan-1-ol
    38099 U58
    ZINC000000129576    		 1 C11 H10 N2 O2 S InChI=1S/C11H10N2O2S/c14-
    10(15)5-6-16-11-8-3-1-2-4
    -9(8)12-7-13-11/h1-4,7H,5
    -6H2,(H,14,15);
    WQTFNWOAHQIRIR-UHFFFAOYSA-N    		 OC(=O)CCSc1ncnc2ccccc12; c1ccc2c(c1)c(nc
    n2)SCCC(=O)O    		 3-(quinazolin-4-ylsulfanyl)propanoic acid;
    3-quinazolin-4-ylsulfanylpropanoic acid;
    3-(Quinazolin-4-ylthio)propanoic acid;
    3-quinazolin-4-ylthiopropanoic acid;
    3-(4-quinazolinylsulfanyl)propanoic acid
    38100 U59 1 C25 H25 F N4 O4 S InChI=1S/C25H25FN4O4S/c1-
    29-13-22(21-12-18(35(2,32
    )33)6-8-24(21)34-15-16-3-
    4-16)20-11-17(5-7-19(20)2
    5(29)31)23-14-30(10-9-26)
    28-27-23/h5-8,11-14,16H,3
    -4,9-10,15H2,1-2H3;
    HMQNRXOXMRPDAO-UHFFFAOYSA-N    		 FCCn1cc(nn1)c1ccc2C(=O)N(C)C=C(c3cc(ccc3
    OCC3CC3)S(C)(=O)=O)c2c1; CN1C=C(c2cc(ccc
    2OCC3CC3)[S](C)(=O)=O)c4cc(ccc4C1=O)c5cn
    (CCF)nn5; CN1C=C(c2cc(ccc2C1=O)c3cn(nn3)
    CCF)c4cc(ccc4OCC5CC5)S(=O)(=O)C    		 (4P,6P)-4-[2-(cyclopropylmethoxy)-5-(methanesulfonyl)phenyl]-6-[1-(2-fluoroethyl)-1H-1,2,3-triazol-4-yl]-2-methylisoquinolin-1(2H)-one
    38101 U5A 6 C10 H17 N7 O2 InChI=1S/C10H17N7O2/c11-7
    -15-6-5(4-19-9(13)18)14-8
    (12)17-3-1-2-10(6,17)16-7
    /h5-6H,1-4H2,(H2,12,14)(H
    2,13,18)(H3,11,15,16)/t5-
    ,6-,10+/m0/s1;
    WSPXQONARWJOKG-JFWOZONXSA-N    		 C1CC23C(C(NC(=N)N2C1)COC(=O)N)NC(=N)N3;
    NC(=O)OCC2C1C3(N/C(N1)=N)N(/C(N2)=N)CCC3
    ; [H]/N=C\1/N[C@H]2[C@@H](N/C(=N/[H])/N3
    [C@]2(N1)CCC3)COC(=O)N; NC(=O)OC[C@@H]1N
    C(=N)N2CCC[C@@]23NC(=N)N[C@@H]13; NC(=O)
    OC[CH]1NC(=N)N2CCC[C]23NC(=N)N[CH]13    		 [(2Z,3aS,4R,6Z,10aR)-2,6-diiminooctahydro-1H,8H-pyrrolo[1,2-c]purin-4-yl]methyl carbamate
    38102 U5B
    ZINC000003315933    		 1 C14 H12 O2 S InChI=1S/C14H12O2S/c15-13
    (16)8-17-12-7-6-10-5-4-9-
    2-1-3-11(12)14(9)10/h1-3,
    6-7H,4-5,8H2,(H,15,16);
    ILIYQPKGPUGGBV-UHFFFAOYSA-N    		 c1cc2c3c(ccc(c3c1)SCC(=O)O)CC2; OC(=O)CS
    c1ccc2CCc3cccc1c23    		 2-(1,2-dihydroacenaphthylen-5-ylsulfanyl)ethanoic acid;
    (Acenaphthen-5-ylsulfanyl)-acetic acid
    38103 U5C 6 C5 H8 O6 InChI=1S/C5H8O6/c6-3(7)1-
    2-5(10,11)4(8)9/h10-11H,1
    -2H2,(H,6,7)(H,8,9);
    FFGNAYMZNXXDAW-UHFFFAOYSA-N    		 OC(=O)CCC(O)(O)C(O)=O; C(CC(C(=O)O)(O)O)
    C(=O)O    		 2,2-bis(oxidanyl)pentanedioic acid;
    2,2-dihydroxyglutarate;
    2,2-dihydroxypentanedioic acid
    38104 U5D 1 C23 H20 N2 O4 InChI=1S/C23H20N2O4/c1-13
    -16(22(28)21-18(26)9-6-10
    -19(21)27)11-12-17-20(13)
    23(29)25(14(2)24-17)15-7-
    4-3-5-8-15/h3-5,7-8,11-12
    ,26H,6,9-10H2,1-2H3;
    LROAFDKZXGZQJQ-UHFFFAOYSA-N    		 Cc1c(ccc2c1C(=O)N(C(=N2)C)c3ccccc3)C(=O)
    C4=C(CCCC4=O)O; CC1=Nc2ccc(c(C)c2C(=O)N1
    c3ccccc3)C(=O)C4=C(O)CCCC4=O    		 2,5-dimethyl-6-(2-oxidanyl-6-oxidanylidene-cyclohexen-1-yl)carbonyl-3-phenyl-quinazolin-4-one
    38105 U5E
    CHEMBL1560359
    ZINC000001405579    		 1 C14 H13 N O S InChI=1S/C14H13NOS/c1-15-
    14(16)12-8-10-7-6-9-4-2-3
    -5-11(9)13(10)17-12/h2-5,
    8H,6-7H2,1H3,(H,15,16);
    ADOUOUVBTDMDIV-UHFFFAOYSA-N    		 CNC(=O)c1cc2c(s1)-c3ccccc3CC2; CNC(=O)c1
    sc2c(CCc3ccccc23)c1    		 N-methyl-4,5-dihydrobenzo[g]benzothiophene-2-carboxamide;
    ~{N}-methyl-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide;
    N-methyl-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide;
    N-Methyl-4,5-dihydronaphtho[1,2-b]thiophene-2-carboxamide;
    N-methyl-4,5-dihydrobenzo[g]benzothiophene-2-carboxamide;
    N-methyl-4H,5H-naphtho[1,2-b]thiophene-2-carboxamide
    38106 U5F 3 C9 H17 N2 O21 P5 InChI=1S/C9H17N2O21P5/c12
    -5-1-2-11(9(15)10-5)8-7(1
    4)6(13)4(28-8)3-27-34(19,
    20)30-36(23,24)32-37(25,2
    6)31-35(21,22)29-33(16,17
    )18/h1-2,4,6-8,13-14H,3H2
    ,(H,19,20)(H,21,22)(H,23,
    24)(H,25,26)(H,10,12,15)(
    H2,16,17,18)/t4-,6-,7-,8-
    /m1/s1;
    SPOOSPLWWBIUFN-XVFCMESISA-N    		 O[CH]1[CH](O)[CH](O[CH]1CO[P](O)(=O)O[P]
    (O)(=O)O[P](O)(=O)O[P](O)(=O)O[P](O)(O)=
    O)N2C=CC(=O)NC2=O; C1=CN(C(=O)NC1=O)[C@H
    ]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O
    )(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O; C1
    =CN(C(=O)NC1=O)C2C(C(C(O2)COP(=O)(O)OP(=
    O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O; O
    [C@H]1[C@@H](O)[C@@H](O[C@@H]1CO[P](O)(=
    O)O[P](O)(=O)O[P](O)(=O)O[P](O)(=O)O[P](
    O)(O)=O)N2C=CC(=O)NC2=O; C1(OC(C(C1O)O)C
    OP(=O)(O)OP(=O)(O)OP(O)(=O)OP(OP(=O)(O)O
    )(O)=O)N2C(NC(=O)C=C2)=O    		 5'-O-[(R)-hydroxy{[(S)-hydroxy{[(S)-hydroxy{[(S)-hydroxy(phosphonooxy)phosphoryl]oxy}phosphoryl]oxy}phosphoryl]oxy}phosphoryl]uridine
    38107 U5G
    CHEMBL3542332
    ZINC000053500066    		 11 C27 H47 N5 O5 InChI=1S/C27H47N5O5/c1-25
    (2,3)20(30-24(37)31-26(4,
    5)6)23(36)32-13-15-17(27(
    15,7)8)18(32)22(35)29-16(
    19(33)21(28)34)12-14-10-9
    -11-14/h14-20,33H,9-13H2,
    1-8H3,(H2,28,34)(H,29,35)
    (H2,30,31,37)/t15-,16-,17
    -,18-,19+,20+/m0/s1;
    FEBWCINGHXXUCV-GFLQDLJJSA-N    		 CC(C)(C)NC(=O)N[C@H](C(=O)N1C[C@H]2[C@@H
    ]([C@H]1C(=O)N[C@@H](CC3CCC3)[C@@H](O)C(
    N)=O)C2(C)C)C(C)(C)C; CC1(C2C1C(N(C2)C(=
    O)C(C(C)(C)C)NC(=O)NC(C)(C)C)C(=O)NC(CC3
    CCC3)C(C(=O)N)O)C; CC1([C@@H]2[C@H]1[C@H
    ](N(C2)C(=O)[C@H](C(C)(C)C)NC(=O)NC(C)(C
    )C)C(=O)N[C@@H](CC3CCC3)[C@H](C(=O)N)O)C
    ; C(=O)(NC(C)(C)C)NC(C(C)(C)C)C(N1CC3C(C
    1C(=O)NC(CC2CCC2)C(O)C(=O)N)C3(C)C)=O; C
    C(C)(C)NC(=O)N[CH](C(=O)N1C[CH]2[CH]([CH
    ]1C(=O)N[CH](CC3CCC3)[CH](O)C(N)=O)C2(C)
    C)C(C)(C)C    		 boceprevir (bound form);
    (1R,2S,5S)-N-[(2S,3R)-4-amino-1-cyclobutyl-3-hydroxy-4-oxobutan-2-yl]-3-[N-(tert-butylcarbamoyl)-3-methyl-L-valyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
    38108 U5H
    CHEMBL578211
    ZINC000000402766    		 1 C10 H12 N2 O InChI=1S/C10H12N2O/c1-12-
    9(4-5-10(12)13)8-3-2-6-11
    -7-8/h2-3,6-7,9H,4-5H2,1H
    3/t9-/m0/s1;
    UIKROCXWUNQSPJ-VIFPVBQESA-N    		 CN1[C@@H](CCC1=O)c2cccnc2; CN1C(CCC1=O)c
    2cccnc2; CN1[CH](CCC1=O)c2cccnc2    		 (5~{S})-1-methyl-5-pyridin-3-yl-pyrrolidin-2-one
    38109 U5I 2 C52 H48 N4 O8 InChI=1S/C52H48N4O8/c57-5
    1(58)39-27-37(43-17-19-53
    -47-13-5-3-11-45(43)47)29
    -41(31-39)55-33-35-9-1-7-
    15-49(35)63-25-23-61-21-2
    2-62-24-26-64-50-16-8-2-1
    0-36(50)34-56-42-30-38(28
    -40(32-42)52(59)60)44-18-
    20-54-48-14-6-4-12-46(44)
    48/h1-11,13,15-20,27-32,5
    5-56H,12,14,21-26,33-34H2
    ,(H,57,58)(H,59,60);
    HMVKKXGOYRZLAI-UHFFFAOYSA-N    		 c1ccc(c(c1)CNc2cc(cc(c2)C(=O)O)c3ccnc4c3
    cccc4)OCCOCCOCCOc5ccccc5CNc6cc(cc(c6)C(=
    O)O)c7ccnc8c7CC=CC8; OC(=O)c1cc(NCc2cccc
    c2OCCOCCOCCOc3ccccc3CNc4cc(cc(c4)c5ccnc6
    ccccc56)C(O)=O)cc(c1)c7ccnc8CC=CCc78; O=
    C(O)c1cc(cc(c1)NCc1ccccc1OCCOCCOCCOc1ccc
    cc1CNc1cc(cc(c1)c1ccnc2CC=CCc12)C(=O)O)c
    1ccnc2ccccc21    		 (5M)-3-[({2-[2-(2-{2-[2-({[(5M)-3-carboxy-5-(5,8-dihydroquinolin-4-yl)phenyl]amino}methyl)phenoxy]ethoxy}ethoxy)ethoxy]phenyl}methyl)amino]-5-(quinolin-4-yl)benzoic acid
    38110 U5J 1 C13 H17 Hg N O6 InChI=1S/C13H16NO5.Hg.H2O
    /c1-9(18-2)7-14-13(17)10-
    5-3-4-6-11(10)19-8-12(15)
    16;;/h3-6,9H,1,7-8H2,2H3,
    (H,14,17)(H,15,16);;1H2/q
    ;+1;/p-1/t9-;;/m0../s1;
    HQRSUIDICNOLPX-WWPIYYJJSA-M    		 CO[C@H](CNC(=O)c1ccccc1OCC(=O)O)C[Hg]O;
    CO[CH](CNC(=O)c1ccccc1OCC(O)=O)C[Hg]O; c
    1cc(C(=O)NCC(C[Hg]O)OC)c(cc1)OCC(O)=O; C
    OC(CNC(=O)c1ccccc1OCC(=O)O)C[Hg]O; CO[C@
    H](CNC(=O)c1ccccc1OCC(O)=O)C[Hg]O    		 [(2R)-3-{[2-(carboxymethoxy)benzene-1-carbonyl]amino}-2-methoxypropyl](hydroxy)mercury
    38111 U5L 6 C26 H32 O4 InChI=1S/C26H32O4/c1-15-8
    -11-20(17-9-10-17)23(22(1
    5)24(25(27)28)30-26(3,4)5
    )19-12-13-21-18(16(19)2)7
    -6-14-29-21/h8,11-13,17,2
    4H,6-7,9-10,14H2,1-5H3,(H
    ,27,28)/t24-/m0/s1;
    QBUZBJOJZXBBCS-DEOSSOPVSA-N    		 Cc1ccc(c(c1C(C(=O)O)OC(C)(C)C)c2ccc3c(c2
    C)CCCO3)C4CC4; Cc1ccc(C2CC2)c(c3ccc4OCCC
    c4c3C)c1[CH](OC(C)(C)C)C(O)=O; Cc1ccc(C2
    CC2)c(c3ccc4OCCCc4c3C)c1[C@H](OC(C)(C)C)
    C(O)=O; Cc1ccc(c(c1[C@@H](C(=O)O)OC(C)(C
    )C)c2ccc3c(c2C)CCCO3)C4CC4    		 (2~{S})-2-[3-cyclopropyl-6-methyl-2-(5-methyl-3,4-dihydro-2~{H}-chromen-6-yl)phenyl]-2-[(2-methylpropan-2-yl)oxy]ethanoic acid
    38112 U5M
    ZINC000584905701    		 0 C10 H14 F N2 O8 P InChI=1S/C10H14FN2O8P/c1-
    4(21-22(17,18)19)8-7(15)6
    (11)9(20-8)13-3-2-5(14)12
    -10(13)16/h2-4,6-9,15H,1H
    3,(H,12,14,16)(H2,17,18,1
    9)/t4-,6+,7-,8+,9+/m0/s1;
    AVNIYVQWHJOOLV-VEMNEOHVSA-N    		 O=C1NC(=O)C=CN1C2OC(C(C2F)O)C(C)OP(=O)(O
    )O; CC(C1C(C(C(O1)N2C=CC(=O)NC2=O)F)O)OP
    (=O)(O)O; C[CH](O[P](O)(O)=O)[CH]1O[CH](
    [CH](F)[CH]1O)N2C=CC(=O)NC2=O; C[C@H](O[
    P](O)(O)=O)[C@H]1O[C@H]([C@H](F)[C@@H]1O
    )N2C=CC(=O)NC2=O; C[C@@H]([C@@H]1[C@H]([
    C@H]([C@@H](O1)N2C=CC(=O)NC2=O)F)O)OP(=O
    )(O)O    		 1-(2,6-dideoxy-2-fluoro-5-O-phosphono-alpha-L-talofuranosyl)pyrimidine-2,4(1H,3H)-dione
    38113 U5N
    ZINC000001596396    		 1 C5 H6 O2 InChI=1S/C5H6O2/c1-4-2-3-
    5(6)7-4/h2-4H,1H3/t4-/m1/
    s1;
    BGLUXFNVVSVEET-SCSAIBSYSA-N    		 C[C@H]1OC(=O)C=C1; C[C@@H]1C=CC(=O)O1; C
    [CH]1OC(=O)C=C1; CC1C=CC(=O)O1    		 (2~{R})-2-methyl-2~{H}-furan-5-one
    38114 U5O 2 C5 H11 O4 P InChI=1S/C5H11O4P/c1-3-5(
    2)4-9-10(6,7)8/h3H,4H2,1-
    2H3,(H2,6,7,8)/b5-3+;
    LEHUQIAIMZSVST-HWKANZROSA-N    		 O=P(O)(O)OCC(\C)=C\C; C/C=C(C)/CO[P](O)(
    O)=O; CC=C(C)COP(=O)(O)O; C/C=C(\C)/COP(
    =O)(O)O; CC=C(C)CO[P](O)(O)=O    		 (2E)-2-methylbut-2-en-1-yl dihydrogen phosphate
    38115 U5P
    CHEMBL214393
    DB03685
    ZINC000002123545    		 315 C9 H13 N2 O9 P InChI=1S/C9H13N2O9P/c12-5
    -1-2-11(9(15)10-5)8-7(14)
    6(13)4(20-8)3-19-21(16,17
    )18/h1-2,4,6-8,13-14H,3H2
    ,(H,10,12,15)(H2,16,17,18
    )/t4-,6-,7-,8-/m1/s1;
    DJJCXFVJDGTHFX-XVFCMESISA-N    		 O=C1NC(=O)N(C=C1)C2OC(C(O)C2O)COP(=O)(O)
    O; O[CH]1[CH](O)[CH](O[CH]1CO[P](O)(O)=O
    )N2C=CC(=O)NC2=O; C1=CN(C(=O)NC1=O)[C@H]
    2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O;
    C1=CN(C(=O)NC1=O)C2C(C(C(O2)COP(=O)(O)O
    )O)O; O[C@H]1[C@@H](O)[C@@H](O[C@@H]1CO[
    P](O)(O)=O)N2C=CC(=O)NC2=O    		 URIDINE-5'-MONOPHOSPHATE
    38116 U5Q 2 C17 H13 N O3 InChI=1S/C17H13NO3/c1-10-
    4-6-14-12(3-2-8-18-14)16(
    10)11-5-7-15(19)13(9-11)1
    7(20)21/h2-9,19H,1H3,(H,2
    0,21);
    BPSYEVVQJDPPAQ-UHFFFAOYSA-N    		 Cc1ccc2c(c1c3ccc(c(c3)C(=O)O)O)cccn2; O=
    C(O)c1cc(ccc1O)c1c(C)ccc2ncccc12; Cc1ccc
    2ncccc2c1c3ccc(O)c(c3)C(O)=O    		 (5P)-2-hydroxy-5-(6-methylquinolin-5-yl)benzoic acid
    38117 U5R
    ZINC000584905700    		 0 C10 H14 F N2 O8 P InChI=1S/C10H14FN2O8P/c1-
    4(21-22(17,18)19)8-7(15)6
    (11)9(20-8)13-3-2-5(14)12
    -10(13)16/h2-4,6-9,15H,1H
    3,(H,12,14,16)(H2,17,18,1
    9)/t4-,6-,7+,8-,9-/m1/s1;
    AVNIYVQWHJOOLV-DDIGBBAMSA-N    		 C[C@H]([C@@H]1[C@H]([C@H]([C@@H](O1)N2C=
    CC(=O)NC2=O)F)O)OP(=O)(O)O; CC(C1C(C(C(O
    1)N2C=CC(=O)NC2=O)F)O)OP(=O)(O)O; C[C@@H
    ](O[P](O)(O)=O)[C@H]1O[C@H]([C@H](F)[C@@
    H]1O)N2C=CC(=O)NC2=O; C[CH](O[P](O)(O)=O
    )[CH]1O[CH]([CH](F)[CH]1O)N2C=CC(=O)NC2=
    O; O=C1NC(=O)C=CN1C2OC(C(C2F)O)C(C)OP(O)
    (O)=O    		 1-(2,6-dideoxy-2-fluoro-5-O-phosphono-beta-D-allofuranosyl)pyrimidine-2,4(1H,3H)-dione
    38118 U5S 6 C25 H27 F O4 InChI=1S/C25H27FO4/c1-13-
    5-10-18(15-6-7-15)22(21(1
    3)24(25(27)28)30-16-8-9-1
    6)19-12-20(26)23-17(14(19
    )2)4-3-11-29-23/h5,10,12,
    15-16,24H,3-4,6-9,11H2,1-
    2H3,(H,27,28)/t24-/m0/s1;
    TZYJXTQEMZMKAV-DEOSSOPVSA-N    		 Cc1ccc(C2CC2)c(c3cc(F)c4OCCCc4c3C)c1[C@H
    ](OC5CC5)C(O)=O; Cc1ccc(c(c1C(C(=O)O)OC2
    CC2)c3cc(c4c(c3C)CCCO4)F)C5CC5; Cc1ccc(C
    2CC2)c(c3cc(F)c4OCCCc4c3C)c1[CH](OC5CC5)
    C(O)=O; Cc1ccc(c(c1[C@@H](C(=O)O)OC2CC2)
    c3cc(c4c(c3C)CCCO4)F)C5CC5    		 (2~{S})-2-[3-cyclopropyl-2-(8-fluoranyl-5-methyl-3,4-dihydro-2~{H}-chromen-6-yl)-6-methyl-phenyl]-2-cyclopropyloxy-ethanoic acid
    38119 U5T
    ZINC000098053912    		 1 C16 H15 N3 O2 InChI=1S/C16H15N3O2/c1-10
    -4-5-13(6-11(10)2)15-18-1
    4(16(20)21-15)7-12-8-17-1
    9(3)9-12/h4-9H,1-3H3/b14-
    7+;
    BNKZAUBGRRNYQS-VGOFMYFVSA-N    		 Cc1ccc(cc1C)C2=NC(=Cc3cnn(c3)C)C(=O)O2;
    Cc1ccc(cc1C)C2=N/C(=C/c3cnn(c3)C)/C(=O)O
    2; Cn1cc(cn1)C=C2N=C(OC2=O)c3ccc(C)c(C)c
    3; Cn1cc(cn1)\C=C/2N=C(OC/2=O)c3ccc(C)c(
    C)c3    		 (4~{E})-2-(3,4-dimethylphenyl)-4-[(1-methylpyrazol-4-yl)methylidene]-1,3-oxazol-5-one
    38120 U5U 2 C15 H15 N4 Pd S InChI=1S/C15H16N4S.Pd/c1-
    19(2)15(20)18-17-14(12-8-
    4-3-5-9-12)13-10-6-7-11-1
    6-13;/h3-11H,1-2H3,(H,18,
    20);/q;+1/p-1/b17-14+;;
    KOLIMVKKIDYABX-KLSJZZFUSA-M    		 CN(C)C1=N[N]2=C(C3=CC=CC=[N]3[Pd]2S1)c4c
    cccc4; CN(C)C(=NN=C(c1ccccc1)c2ccccn2)S[
    Pd]    		 ~{N},~{N}-dimethyl-7-phenyl-3-thia-1$l^{4},5,6$l^{4}-triaza-2$l^{3}-palladatricyclo[6.4.0.0^{2,6}]dodeca-1(12),4,6,8,10-pentaen-4-amine
    38121 U5V
    CHEMBL12892
    ZINC000000161604    		 0 C7 H8 F N InChI=1S/C7H8FN/c8-7-4-2-
    1-3-6(7)5-9/h1-4H,5,9H2;
    LRFWYBZWRQWZIM-UHFFFAOYSA-N    		 NCc1ccccc1F; C(N)c1c(F)cccc1; c1ccc(c(c1
    )CN)F    		 1-(2-fluorophenyl)methanamine
    38122 U5W
    CHEMBL494338
    ZINC000040955180    		 2 C28 H42 O3 InChI=1S/C28H42O3/c1-19-2
    1(17-22(29)18-24(19)30)9-
    8-20-7-5-13-27(4)23(20)10
    -11-25(27)28(15-16-28)14-
    6-12-26(2,3)31/h8-9,11,22
    -24,29-31H,1,5-7,10,12-18
    H2,2-4H3/b20-8+,21-9-/t22
    -,23+,24+,27+/m1/s1;
    WFPGMTGDYDCQLS-LMQQRSCXSA-N    		 C[C@]12CCC/C(=C\C=C/3\C[C@H](C[C@@H](C3=
    C)O)O)/[C@@H]1CC=C2C4(CC4)CCCC(C)(C)O; C
    C12CCCC(=CC=C3CC(CC(C3=C)O)O)C1CC=C2C4(C
    C4)CCCC(C)(C)O; CC(C)(O)CCCC1(CC1)C2=CC[
    C@H]3C(\CCC[C@]23C)=C\C=C/4C[C@@H](O)C[C
    @H](O)C/4=C; CC(C)(O)CCCC1(CC1)C2=CC[CH]
    3C(CCC[C]23C)=CC=C4C[CH](O)C[CH](O)C4=C    		 1,25-Dihydroxy-16-ene-20-cyclopropyl-vitamin D3;
    (1R,3S,5Z)-5-[(2E)-2-[(3aS,7aS)-7a-methyl-1-[1-(4-methyl-4-oxidanyl-pentyl)cyclopropyl]-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-4-methylidene-cyclohexane-1,3-diol
    38123 U5X 3 C21 H16 Cl N3 InChI=1S/C21H16ClN3/c22-2
    1-19(17-8-4-10-20-18(17)9
    -5-11-23-20)12-16(14-25-2
    1)24-13-15-6-2-1-3-7-15/h
    1-12,14,24H,13H2;
    VRUKNHIWQHOODW-UHFFFAOYSA-N    		 Clc1ncc(NCc2ccccc2)cc1c3cccc4ncccc34; c1
    ccc(cc1)CNc2cc(c(nc2)Cl)c3cccc4c3cccn4;
    Clc1ncc(cc1c1cccc2ncccc12)NCc1ccccc1    		 (5P)-N-benzyl-6-chloro-5-(quinolin-5-yl)pyridin-3-amine
    38124 U5Y
    CHEMBL5069975    		 28 C39 H39 F N4 O5 InChI=1S/C39H39FN4O5/c40-
    32-13-5-4-11-29(32)25-41-
    38(47)33-23-27-15-18-30(1
    9-16-27)49-31-12-6-8-26(2
    2-31)17-20-36(45)42-34(39
    (48)43-33)24-37(46)44-21-
    7-14-35(44)28-9-2-1-3-10-
    28/h1-6,8-13,15-16,18-19,
    22,33-35H,7,14,17,20-21,2
    3-25H2,(H,41,47)(H,42,45)
    (H,43,48)/t33-,34-,35+/m0
    /s1;
    GSMYFOQUVZHNEZ-PUPDPRJKSA-N    		 c1ccc(cc1)C2CCCN2C(=O)CC3C(=O)NC(Cc4ccc(
    cc4)Oc5cccc(c5)CCC(=O)N3)C(=O)NCc6ccccc6
    F; Fc1ccccc1CNC(=O)[C@@H]2Cc3ccc(Oc4cccc
    (CCC(=O)N[C@@H](CC(=O)N5CCC[C@@H]5c6cccc
    c6)C(=O)N2)c4)cc3; c1ccc(cc1)[C@H]2CCCN2
    C(=O)C[C@H]3C(=O)N[C@@H](Cc4ccc(cc4)Oc5c
    ccc(c5)CCC(=O)N3)C(=O)NCc6ccccc6F; Fc1cc
    ccc1CNC(=O)[CH]2Cc3ccc(Oc4cccc(CCC(=O)N[
    CH](CC(=O)N5CCC[CH]5c6ccccc6)C(=O)N2)c4)
    cc3; C2(CCc1cccc(c1)Oc6ccc(CC(NC(C(N2)CC
    (N4CCCC4c3ccccc3)=O)=O)C(=O)NCc5c(F)cccc
    5)cc6)=O    		 (12S,15S)-N-[(2-fluorophenyl)methyl]-10,13-dioxo-12-{2-oxo-2-[(2R)-2-phenylpyrrolidin-1-yl]ethyl}-2-oxa-11,14-diazatricyclo[15.2.2.1~3,7~]docosa-1(19),3(22),4,6,17,20-hexaene-15-carboxamide
    38125 U5Z
    ZINC000000069512    		 2 C7 H8 F N3 S InChI=1S/C7H8FN3S/c8-5-1-
    3-6(4-2-5)10-11-7(9)12/h1
    -4,10H,(H3,9,11,12);
    KQNHAXWTVPXGMP-UHFFFAOYSA-N    		 NC(=S)NNc1ccc(F)cc1; c1cc(ccc1NNC(=S)N)F 1-[(4-fluorophenyl)amino]thiourea
    38126 U60 6 C25 H28 O4 InChI=1S/C25H28O4/c1-14-5
    -10-20(16-6-7-16)23(22(14
    )24(25(26)27)29-17-8-9-17
    )19-11-12-21-18(15(19)2)4
    -3-13-28-21/h5,10-12,16-1
    7,24H,3-4,6-9,13H2,1-2H3,
    (H,26,27)/t24-/m0/s1;
    ZNMXSKRQRZHGAE-DEOSSOPVSA-N    		 Cc1ccc(C2CC2)c(c3ccc4OCCCc4c3C)c1[C@H](O
    C5CC5)C(O)=O; Cc1ccc(c(c1[C@@H](C(=O)O)O
    C2CC2)c3ccc4c(c3C)CCCO4)C5CC5; Cc1ccc(c(
    c1C(C(=O)O)OC2CC2)c3ccc4c(c3C)CCCO4)C5CC
    5; Cc1ccc(C2CC2)c(c3ccc4OCCCc4c3C)c1[CH]
    (OC5CC5)C(O)=O    		 (2S)-2-[3-cyclopropyl-6-methyl-2-(5-methyl-3,4-dihydro-2H-chromen-6-yl)phenyl]-2-cyclopropyloxy-ethanoic acid
    38127 U61 2 C23 H23 F N6 O4 InChI=1S/C23H23FN6O4/c24-
    16-8-6-15(7-9-16)17-10-29
    (27-25-17)12-19-22(32)21(
    23(33)20(13-31)34-19)30-1
    1-18(26-28-30)14-4-2-1-3-
    5-14/h1-11,19-23,31-33H,1
    2-13H2/t19-,20+,21+,22-,2
    3-/m0/s1;
    SRBNPRKOXDJHBB-NQQQLTFYSA-N    		 OC[C@H]1O[C@@H](Cn2cc(nn2)c3ccc(F)cc3)[C
    @H](O)[C@H]([C@H]1O)n4cc(nn4)c5ccccc5; c
    1c(ccc(c1)F)c2cn(nn2)CC3C(O)C(C(C(O3)CO)
    O)n4cc(nn4)c5ccccc5; c1ccc(cc1)c2cn(nn2)
    C3C(C(OC(C3O)CO)Cn4cc(nn4)c5ccc(cc5)F)O;
    c1ccc(cc1)c2cn(nn2)[C@@H]3[C@H]([C@@H](
    O[C@@H]([C@@H]3O)CO)Cn4cc(nn4)c5ccc(cc5)
    F)O; OC[CH]1O[CH](Cn2cc(nn2)c3ccc(F)cc3)
    [CH](O)[CH]([CH]1O)n4cc(nn4)c5ccccc5    		 2,6-anhydro-1,4-dideoxy-1-[4-(4-fluorophenyl)-1H-1,2,3-triazol-1-yl]-4-(4-phenyl-1H-1,2,3-triazol-1-yl)-D-glycero-L-manno-heptitol
    38128 U62
    CHEMBL1499110
    ZINC000002650671    		 1 C12 H8 O3 S InChI=1S/C12H8O3S/c13-12(
    14)10-5-7-6-15-9-4-2-1-3-
    8(9)11(7)16-10/h1-5H,6H2,
    (H,13,14);
    ZMEWPWRPNHFDRC-UHFFFAOYSA-N    		 c1ccc2c(c1)-c3c(cc(s3)C(=O)O)CO2; OC(=O)
    c1sc2c(COc3ccccc23)c1    		 4~{H}-thieno[3,2-c]chromene-2-carboxylic acid
    38129 U63 0 C12 H21 F O10 InChI=1S/C12H21FO10/c13-5
    -7(17)10(4(2-15)21-11(5)2
    0)23-12-9(19)8(18)6(16)3(
    1-14)22-12/h3-12,14-20H,1
    -2H2/t3-,4-,5-,6-,7-,8+,9
    -,10-,11-,12+/m1/s1;
    CHZBROHNUFSPPZ-DZGNIOAVSA-N    		 C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[
    C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)F)O)CO
    )O)O)O)O; OC[CH]1O[CH](O[CH]2[CH](O)[CH]
    (F)[CH](O)O[CH]2CO)[CH](O)[CH](O)[CH]1O;
    OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](F
    )[C@H](O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@
    @H]1O; FC2C(O)C(OC1OC(C(O)C(O)C1O)CO)C(O
    C2O)CO; C(C1C(C(C(C(O1)OC2C(OC(C(C2O)F)O
    )CO)O)O)O)O    		 2-deoxy-2-fluoro-4-O-beta-D-glucopyranosyl-beta-D-glucopyranose
    38130 U64
    CHEMBL4760458    		 1 C25 H23 F2 N5 O2 S InChI=1S/C25H23F2N5O2S/c1
    -24(21-12-25(21,35-23(29)
    31-24)22(33)32-6-8-34-9-7
    -32)17-10-15(2-4-18(17)26
    )11-19(27)20-5-3-16(13-28
    )14-30-20/h2-5,10-11,14,2
    1H,6-9,12H2,1H3,(H2,29,31
    )/b19-11-/t21-,24+,25-/m0
    /s1;
    VZHFJCNPAIRJSA-MYMUPAQMSA-N    		 c4(cc(C1(C)C2C(SC(=N1)N)(C2)C(=O)N3CCOCC
    3)c(F)cc4)[C@H]=C(F)c5ccc(cn5)C#N; C[C@@
    ]1(N=C(N)S[C@]2(C[C@@H]12)C(=O)N3CCOCC3)
    c4cc(ccc4F)\C=C(/F)c5ccc(cn5)C#N; CC1(C2
    CC2(SC(=N1)N)C(=O)N3CCOCC3)c4cc(ccc4F)C=
    C(c5ccc(cn5)C#N)F; C[C]1(N=C(N)S[C]2(C[C
    H]12)C(=O)N3CCOCC3)c4cc(ccc4F)C=C(F)c5cc
    c(cn5)C#N; C[C@]1([C@@H]2C[C@@]2(SC(=N1)
    N)C(=O)N3CCOCC3)c4cc(ccc4F)/C=C(/c5ccc(c
    n5)C#N)\F    		 6-[(Z)-2-{3-[(1S,5S,6S)-3-amino-5-methyl-1-(morpholine-4-carbonyl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl}-1-fluoroethenyl]pyridine-3-carbonitrile
    38131 U65
    CHEMBL1352800
    ZINC000003645794    		 1 C13 H10 O3 S InChI=1S/C13H10O3S/c1-15-
    13(14)11-6-8-7-16-10-5-3-
    2-4-9(10)12(8)17-11/h2-6H
    ,7H2,1H3;
    SSWWLCIIZQNEAE-UHFFFAOYSA-N    		 COC(=O)c1sc2c(COc3ccccc23)c1; COC(=O)c1c
    c2c(s1)-c3ccccc3OC2    		 methyl 3~{a},4-dihydro-3~{H}-thieno[3,2-c]chromene-2-carboxylate
    38132 U66
    DB08676    		 1 C27 H27 N5 O2 InChI=1S/C27H27N5O2/c28-1
    4-20-5-4-18-12-26(20)34-2
    2-7-6-19-2-1-3-25(23(19)1
    3-22)32-11-9-24(27(32)33)
    30-10-8-21-15-29-17-31(21
    )16-18/h1-4,6-7,13,15,17,
    20,24,26,30H,5,8-12,16H2/
    t20-,24+,26?/m1/s1;
    GBEQWWUQNVMGMR-LLHWJCAFSA-N    		 O=C1[CH]2CCN1c3cccc4ccc(O[CH]5CC(=CC[CH]
    5C#N)Cn6cncc6CCN2)cc34; c1cc2ccc3cc2c(c1
    )N4CCC(C4=O)NCCc5cncn5CC6=CCC(C(C6)O3)C#
    N; O=C1[C@@H]2CCN1c3cccc4ccc(O[C@@H]5CC(
    =CC[C@@H]5C#N)Cn6cncc6CCN2)cc34; O=C3N4c
    6c5cc(OC1CC(=CCC1C#N)Cn2cncc2CCNC3CC4)cc
    c5ccc6; c1cc2ccc3cc2c(c1)N4CC[C@@H](C4=O
    )NCCc5cncn5CC6=CCC(C(C6)O3)C#N    		 (20S)-19,20,22,23-TETRAHYDRO-19-OXO-5H,21H-18,20-ETHANO-12,14-ETHENO-6,10-METHENOBENZ[D]IMIDAZO[4,3-L][1,6,9,13]OXATRIA ZACYCLONOADECOSINE-9-CARBONITRILE;
    COMPOUND 66
    38133 U67
    ZINC000001587829    		 0 C6 H15 N InChI=1S/C6H15N/c1-6(2)4-
    3-5-7/h6H,3-5,7H2,1-2H3;
    QVIAMKXOQGCYCV-UHFFFAOYSA-N    		 CC(C)CCCN 4-methylpentan-1-amine
    38134 U68 1 C20 H19 N O5 InChI=1S/C20H19NO5/c1-13(
    20(22)26-18-9-6-17(7-10-1
    8)21(23)24)14-3-4-16-12-1
    9(25-2)8-5-15(16)11-14/h3
    -13,23-24H,1-2H3/t13-/m0/
    s1;
    DDQGDHCOPRIKDU-ZDUSSCGKSA-N    		 COc1ccc2cc(ccc2c1)[C@H](C)C(=O)Oc3ccc(cc
    3)N(O)O; CC(c1ccc2cc(ccc2c1)OC)C(=O)Oc3c
    cc(cc3)N(O)O; COc1ccc2cc(ccc2c1)[CH](C)C
    (=O)Oc3ccc(cc3)N(O)O    		 (4-nitrophenyl) (2~{S})-2-(6-methoxynaphthalen-2-yl)propanoate
    38135 U69 2 C7 H13 O4 P InChI=1S/C7H13O4P/c8-12(9
    ,10)11-6-5-7-3-1-2-4-7/h5
    H,1-4,6H2,(H2,8,9,10);
    MQWCTBTVDHAUFQ-UHFFFAOYSA-N    		 O[P](O)(=O)OCC=C1CCCC1; O=P(O)(O)OC\C=C1
    \CCCC1; C1CCC(=CCOP(=O)(O)O)C1    		 2-cyclopentylideneethyl dihydrogen phosphate
    38136 U6A 0 C5 H9 N O5 InChI=1S/C5H9NO5/c1-2(7)3
    (4(8)9)6-5(10)11/h2-3,6-7
    H,1H3,(H,8,9)(H,10,11)/t2
    -,3+/m1/s1;
    OJLPTWSLDBSLEH-GBXIJSLDSA-N    		 CC(C(C(=O)O)NC(=O)O)O; C[C@@H](O)[C@H](N
    C(O)=O)C(O)=O; C[C@H]([C@@H](C(=O)O)NC(=
    O)O)O; C(NC(C(C)O)C(=O)O)(O)=O; C[CH](O)
    [CH](NC(O)=O)C(O)=O    		 N-carboxy-L-threonine
    38137 U6B 4 C22 H24 N4 O2 InChI=1S/C22H24N4O2/c23-1
    4-17-3-7-19(8-4-17)18-5-1
    -16(2-6-18)13-20(15-24)26
    -21(27)22(25)9-11-28-12-1
    0-22/h1-8,15,20,24H,9-13,
    25H2,(H,26,27)/b24-15+/t2
    0-/m0/s1;
    DARWOCJYMDFZES-UDIPQKBFSA-N    		 [H]/N=C/[C@H](Cc1ccc(cc1)c2ccc(cc2)C#N)N
    C(=O)C3(CCOCC3)N; O=C(NC(C=[N@H])Cc2ccc(
    c1ccc(C#N)cc1)cc2)C3(N)CCOCC3; NC1(CCOCC
    1)C(=O)N[CH](Cc2ccc(cc2)c3ccc(cc3)C#N)C=
    N; c1cc(ccc1CC(C=N)NC(=O)C2(CCOCC2)N)c3c
    cc(cc3)C#N; NC1(CCOCC1)C(=O)N[C@@H](Cc2c
    cc(cc2)c3ccc(cc3)C#N)C=N    		 4-AZANYL-N-[(2S)-1-AZANYLIDENE-3-[4-(4-CYANOPHENYL)PHENYL]PROPAN-2-YL]OXANE-4-CARBOXAMIDE
    38138 U6C 4 C25 H28 N6 O InChI=1S/C25H28N6O/c1-2-4
    -19(5-3-1)16-28-22-14-21(
    17-26-18-22)20-6-7-24-23(
    15-20)25(30-29-24)27-8-9-
    31-10-12-32-13-11-31/h1-7
    ,14-15,17-18,28H,8-13,16H
    2,(H2,27,29,30);
    APHWGSVGTCKPNA-UHFFFAOYSA-N    		 c1ccc(cc1)CNc2cc(cnc2)c3ccc4c(c3)c(n[nH]
    4)NCCN5CCOCC5; C(CN1CCOCC1)Nc2n[nH]c3ccc
    (cc23)c4cncc(NCc5ccccc5)c4; N(CCN1CCOCC1
    )c1n[NH]c2ccc(cc21)c1cc(NCc2ccccc2)cnc1    		 (5P)-5-[5-(benzylamino)pyridin-3-yl]-N-[2-(morpholin-4-yl)ethyl]-1H-indazol-3-amine
    38139 U6D
    CHEMBL4528514    		 3 C28 H33 F4 N3 O InChI=1S/C28H33F4N3O/c1-1
    7-10-21-20-6-4-5-7-24(20)
    33-26(21)27(35(17)16-28(2
    ,3)32)25-22(30)11-19(12-2
    3(25)31)36-9-8-34-14-18(1
    3-29)15-34/h4-7,11-12,17-
    18,27,33H,8-10,13-16H2,1-
    3H3/t17-,27-/m1/s1;
    YENNSFZGAPUOQB-XGCWNURASA-N    		 C[C@@H]1Cc2c([nH]c3ccccc23)[C@H](N1CC(C)
    (C)F)c4c(F)cc(OCCN5CC(CF)C5)cc4F; CC1Cc2
    c3ccccc3[nH]c2C(N1CC(C)(C)F)c4c(cc(cc4F)
    OCCN5CC(C5)CF)F; C[CH]1Cc2c([nH]c3ccccc2
    3)[CH](N1CC(C)(C)F)c4c(F)cc(OCCN5CC(CF)C
    5)cc4F; C[C@@H]1Cc2c3ccccc3[nH]c2[C@H](N
    1CC(C)(C)F)c4c(cc(cc4F)OCCN5CC(C5)CF)F;
    C5c1c(nc2c1cccc2)C(c4c(cc(OCCN3CC(CF)C3)
    cc4F)F)N(CC(F)(C)C)C5C    		 (1R,3R)-1-(2,6-difluoro-4-{2-[3-(fluoromethyl)azetidin-1-yl]ethoxy}phenyl)-2-(2-fluoro-2-methylpropyl)-3-methyl-2,3,4,9-tetrahydro-1H-beta-carboline
    38140 U6E
    CHEMBL5085127    		 2 C16 H18 Cl N7 O S InChI=1S/C16H18ClN7OS/c1-
    8-6-26-16(20-8)23-14(25)9
    -2-4-10(5-3-9)24-7-19-11-
    12(18)21-15(17)22-13(11)2
    4/h6-7,9-10H,2-5H2,1H3,(H
    2,18,21,22)(H,20,23,25)/t
    9-,10+;
    JIOZKGZDCQTDDN-AOOOYVTPSA-N    		 Cc1csc(NC(=O)[C@@H]2CC[C@@H](CC2)n3cnc4c
    (N)nc(Cl)nc34)n1; Cc1csc(NC(=O)[CH]2CC[C
    H](CC2)n3cnc4c(N)nc(Cl)nc34)n1; Cc1csc(n
    1)NC(=O)C2CCC(CC2)n3cnc4c3nc(nc4N)Cl    		 4-(6-azanyl-2-chloranyl-purin-9-yl)-~{N}-(4-methyl-1,3-thiazol-2-yl)cyclohexane-1-carboxamide
    38141 U6F 3 C9 H18 N2 O24 P6 InChI=1S/C9H18N2O24P6/c12
    -5-1-2-11(9(15)10-5)8-7(1
    4)6(13)4(30-8)3-29-37(19,
    20)32-39(23,24)34-41(27,2
    8)35-40(25,26)33-38(21,22
    )31-36(16,17)18/h1-2,4,6-
    8,13-14H,3H2,(H,19,20)(H,
    21,22)(H,23,24)(H,25,26)(
    H,27,28)(H,10,12,15)(H2,1
    6,17,18)/t4-,6-,7-,8-/m1/
    s1;
    NJANLGXPTVMCFP-XVFCMESISA-N    		 C1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@
    H](O2)COP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)
    (O)OP(=O)(O)OP(=O)(O)O)O)O; O=P(O)(O)OP(
    =O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(
    O)OCC1OC(N2C=CC(=O)NC2=O)C(O)C1O; O[CH]1
    [CH](O)[CH](O[CH]1CO[P](O)(=O)O[P](O)(=O
    )O[P](O)(=O)O[P](O)(=O)O[P](O)(=O)O[P](O
    )(O)=O)N2C=CC(=O)NC2=O; C1=CN(C(=O)NC1=O
    )C2C(C(C(O2)COP(=O)(O)OP(=O)(O)OP(=O)(O)
    OP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O; O[C@H]
    1[C@@H](O)[C@@H](O[C@@H]1CO[P](O)(=O)O[P
    ](O)(=O)O[P](O)(=O)O[P](O)(=O)O[P](O)(=O
    )O[P](O)(O)=O)N2C=CC(=O)NC2=O    		 5'-O-[(S)-hydroxy{[(S)-hydroxy{[(R)-hydroxy{[(S)-hydroxy{[(R)-hydroxy(phosphonooxy)phosphoryl]oxy}phosphoryl]oxy}phosphoryl]oxy}phosphoryl]oxy}phosphoryl]uridine
    38142 U6G
    CHEMBL4791214    		 2 C24 H20 Cl2 N2 O2 InChI=1S/C24H20Cl2N2O2/c2
    5-20-9-7-17(8-10-20)23(29
    )27-15-16-6-11-22-18(13-1
    6)4-2-12-28(22)24(30)19-3
    -1-5-21(26)14-19/h1,3,5-1
    1,13-14H,2,4,12,15H2,(H,2
    7,29);
    XCOPXJUWALYDIJ-UHFFFAOYSA-N    		 c1cc(cc(c1)Cl)C(=O)N2CCCc3c2ccc(c3)CNC(=
    O)c4ccc(cc4)Cl; Clc1ccc(cc1)C(=O)NCc2ccc
    3N(CCCc3c2)C(=O)c4cccc(Cl)c4; c4(ccc(C(=
    O)NCc1ccc2c(c1)CCCN2C(=O)c3cccc(c3)Cl)cc
    4)Cl    		 4-chloro-N-{[1-(3-chlorobenzene-1-carbonyl)-1,2,3,4-tetrahydroquinolin-6-yl]methyl}benzamide
    38143 U6H
    CHEMBL5073844    		 2 C24 H25 N7 O2 InChI=1S/C24H25N7O2/c1-33
    -19-4-2-3-17(13-19)28-24(
    32)16-5-7-18(8-6-16)31-14
    -27-20-21(25)29-22(30-23(
    20)31)15-9-11-26-12-10-15
    /h2-4,9-14,16,18H,5-8H2,1
    H3,(H,28,32)(H2,25,29,30)
    /t16-,18+;
    JLJXNSYNQKBEKE-MAEOIBBWSA-N    		 COc1cccc(c1)NC(=O)C2CCC(CC2)n3cnc4c3nc(n
    c4N)c5ccncc5; COc1cccc(NC(=O)[CH]2CC[CH]
    (CC2)n3cnc4c(N)nc(nc34)c5ccncc5)c1; COc1
    cccc(NC(=O)[C@@H]2CC[C@@H](CC2)n3cnc4c(N
    )nc(nc34)c5ccncc5)c1    		 4-(6-azanyl-2-pyridin-4-yl-purin-9-yl)-~{N}-(3-methoxyphenyl)cyclohexane-1-carboxamide
    38144 U6J
    ZINC000087528195    		 5 C6 H18 O24 P6 InChI=1S/C6H18O24P6/c7-1-
    2(25-31(8,9)10)4(27-33(14
    ,15)16)6(29-36(23,24)30-3
    5(20,21)22)5(28-34(17,18)
    19)3(1)26-32(11,12)13/h1-
    7H,(H,23,24)(H2,8,9,10)(H
    2,11,12,13)(H2,14,15,16)(
    H2,17,18,19)(H2,20,21,22)
    /t1-,2+,3-,4-,5+,6+;
    FFZGWHDHUIRNPY-KXXVROSKSA-N    		 O[CH]1[CH](O[P](O)(O)=O)[CH](O[P](O)(O)=
    O)[CH](O[P](O)(=O)O[P](O)(O)=O)[CH](O[P]
    (O)(O)=O)[CH]1O[P](O)(O)=O; C1(C(C(C(C(C
    1OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)OP(=O)(O
    )O)OP(=O)(O)O)OP(=O)(O)O)O; O[C@@H]1[C@H
    ](O[P](O)(O)=O)[C@@H](O[P](O)(O)=O)[C@H]
    (O[P](O)(=O)O[P](O)(O)=O)[C@@H](O[P](O)(
    O)=O)[C@@H]1O[P](O)(O)=O; C1(OP(O)(=O)O)
    C(OP(O)(OP(O)(O)=O)=O)C(C(C(O)C1OP(O)(O)
    =O)OP(O)(O)=O)OP(=O)(O)O; [C@H]1([C@H](C
    ([C@H]([C@@H](C1O)OP(=O)(O)O)OP(=O)(O)O)
    OP(=O)(O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)
    O    		 (1r,2R,3S,4r,5R,6S)-4-hydroxy-2,3,5,6-tetrakis(phosphonooxy)cyclohexyl trihydrogen diphosphate
    38145 U6K 1 C20 H23 N5 O4 InChI=1S/C20H23N5O4/c21-1
    8-13-5-7-25(19(13)24-10-2
    3-18)20-17(27)16(26)15(29
    -20)9-28-12-4-3-11-2-1-6-
    22-14(11)8-12/h1-8,10,13,
    15-20,26-27H,9,21H2,(H,23
    ,24)/t13-,15+,16+,17+,18+
    ,19-,20+/m0/s1;
    ZIYBQKLKBCWPQZ-AUENAHFOSA-N    		 c1cc2ccc(cc2nc1)OCC3C(C(C(O3)N4C=CC5C4NC
    =NC5N)O)O; c1cc2ccc(cc2nc1)OC[C@@H]3[C@H
    ]([C@H]([C@@H](O3)N4C=C[C@@H]5[C@H]4NC=N
    C5N)O)O; N[C@@H]1N=CN[C@@H]2[C@H]1C=CN2[
    C@@H]3O[C@H](COc4ccc5cccnc5c4)[C@@H](O)[
    C@H]3O; N[CH]1N=CN[CH]2[CH]1C=CN2[CH]3O[
    CH](COc4ccc5cccnc5c4)[CH](O)[CH]3O    		 (2~{R},3~{R},4~{S},5~{R})-2-[(4~{a}~{S},7~{a}~{S})-4-azanyl-1,4,4~{a},7~{a}-tetrahydropyrrolo[2,3-d]pyrimidin-7-yl]-5-(quinolin-7-yloxymethyl)oxolane-3,4-diol
    38146 U6M
    CHEMBL472783
    ZINC000014975893    		 1 C10 H15 N2 O9 P InChI=1S/C10H15N2O9P/c1-4
    -2-6(13)11-10(16)12(4)9-8
    (15)7(14)5(21-9)3-20-22(1
    7,18)19/h2,5,7-9,14-15H,3
    H2,1H3,(H,11,13,16)(H2,17
    ,18,19)/t5-,7-,8-,9-/m1/s
    1;
    CHBBJHPQYVYKFI-ZOQUXTDFSA-N    		 CC1=CC(=O)NC(=O)N1[C@H]2[C@@H]([C@@H]([C
    @H](O2)COP(=O)(O)O)O)O; O=P(O)(O)OCC2OC(
    N1C(=O)NC(=O)C=C1C)C(O)C2O; CC1=CC(=O)NC
    (=O)N1C2C(C(C(O2)COP(=O)(O)O)O)O; CC1=CC
    (=O)NC(=O)N1[CH]2O[CH](CO[P](O)(O)=O)[CH
    ](O)[CH]2O; CC1=CC(=O)NC(=O)N1[C@@H]2O[C
    @H](CO[P](O)(O)=O)[C@@H](O)[C@H]2O    		 6-methyluridine 5'-(dihydrogen phosphate)
    38147 U6N 5 C28 H27 Cl N4 O2 InChI=1S/C28H27ClN4O2/c1-
    4-6-15-33-23(5-2)24(20-13
    -10-14-21(29)18(20)3)25-2
    6(30-17-31-27(25)33)32-22
    (28(34)35)16-19-11-8-7-9-
    12-19/h7-14,17,22H,5,15-1
    6H2,1-3H3,(H,34,35)(H,30,
    31,32)/t22-/m1/s1;
    PMJJSYCWIFTUKH-JOCHJYFZSA-N    		 CCc1c(c2c(ncnc2n1CC#CC)NC(Cc3ccccc3)C(=O
    )O)c4cccc(c4C)Cl; CCc1c(c2c(ncnc2n1CC#CC
    )N[C@H](Cc3ccccc3)C(=O)O)c4cccc(c4C)Cl;
    CCc1n(CC#CC)c2ncnc(N[CH](Cc3ccccc3)C(O)=
    O)c2c1c4cccc(Cl)c4C; CCc1n(CC#CC)c2ncnc(
    N[C@H](Cc3ccccc3)C(O)=O)c2c1c4cccc(Cl)c4
    C    		 (2~{R})-2-[[7-but-2-ynyl-5-(3-chloranyl-2-methyl-phenyl)-6-ethyl-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-3-phenyl-propanoic acid
    38148 U6O
    CHEMBL3919426    		 1 C18 H19 N3 O4 S InChI=1S/C18H19N3O4S/c1-8
    -9(2)26-17(13(8)16-19-14(
    21-25-16)10-6-7-10)20-15(
    22)11-4-3-5-12(11)18(23)2
    4/h10H,3-7H2,1-2H3,(H,20,
    22)(H,23,24);
    RYWRDPDRJFAYQY-UHFFFAOYSA-N    		 Cc1sc(NC(=O)C2=C(CCC2)C(O)=O)c(c1C)c3onc
    (n3)C4CC4; Cc1c(sc(c1c2nc(no2)C3CC3)NC(=
    O)C4=C(CCC4)C(=O)O)C; O=C(Nc1sc(C)c(C)c1
    c1nc(no1)C1CC1)C=1CCCC=1C(=O)O    		 2-{[(3M)-3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-4,5-dimethylthiophen-2-yl]carbamoyl}cyclopent-1-ene-1-carboxylic acid
    38149 U6Q
    CHEMBL4515659    		 1 C24 H22 Cl N3 O2 S InChI=1S/C24H22ClN3O2S/c1
    -3-19-20(16-10-7-11-17(25
    )14(16)2)21-22(26-13-27-2
    3(21)31-19)28-18(24(29)30
    )12-15-8-5-4-6-9-15/h4-11
    ,13,18H,3,12H2,1-2H3,(H,2
    9,30)(H,26,27,28)/t18-/m1
    /s1;
    MLKUMODNHNMDBV-GOSISDBHSA-N    		 CCc1c(c2c(ncnc2s1)NC(Cc3ccccc3)C(=O)O)c4
    cccc(c4C)Cl; CCc1c(c2c(ncnc2s1)N[C@H](Cc
    3ccccc3)C(=O)O)c4cccc(c4C)Cl; CCc1sc2ncn
    c(N[CH](Cc3ccccc3)C(O)=O)c2c1c4cccc(Cl)c
    4C; CCc1sc2ncnc(N[C@H](Cc3ccccc3)C(O)=O)
    c2c1c4cccc(Cl)c4C    		 (2~{R})-2-[[5-(3-chloranyl-2-methyl-phenyl)-6-ethyl-thieno[2,3-d]pyrimidin-4-yl]amino]-3-phenyl-propanoic acid
    38150 U6R 1 C16 H15 N3 O2 InChI=1S/C16H15N3O2/c1-21
    -12-6-4-11(5-7-12)16-14-1
    3(8-9-19(16)20)17-18-15(1
    4)10-2-3-10/h4-10,20H,2-3
    H2,1H3;
    GHHDCRXXTMGWKA-UHFFFAOYSA-N    		 COc1ccc(cc1)c2c-3c(nnc3ccn2O)C4CC4; COc1
    ccc(cc1)c2n(O)ccc3nnc(C4CC4)c23    		 3-cyclopropyl-4-(4-methoxyphenyl)-5-oxidanyl-pyrazolo[4,3-c]pyridine
    38151 U6S
    CHEMBL5272860    		 2 C22 H20 N6 O InChI=1S/C22H20N6O/c29-22
    (27-19-13-23-10-8-17(19)1
    6-4-2-1-3-5-16)18-9-11-26
    -28-20(14-25-21(18)28)24-
    12-15-6-7-15/h1-5,8-11,13
    -15,24H,6-7,12H2,(H,27,29
    );
    UXFHOMCAQUWAHI-UHFFFAOYSA-N    		 c1ccc(cc1)c2ccncc2NC(=O)c3ccnn4c3ncc4NCC
    5CC5; O=C(Nc1cnccc1c2ccccc2)c3ccnn4c(NCC
    5CC5)cnc34; O=C(Nc1cnccc1c1ccccc1)c1ccnn
    2c(cnc12)NCC1CC1    		 (4S)-3-[(cyclopropylmethyl)amino]-N-(4-phenylpyridin-3-yl)imidazo[1,2-b]pyridazine-8-carboxamide
    38152 U6T
    CHEMBL5089380    		 2 C19 H19 F3 N6 O3 S InChI=1S/C19H19F3N6O3S/c2
    0-19(21,22)32(30,31)14-7-
    3-12(4-8-14)27-18(29)11-1
    -5-13(6-2-11)28-10-26-15-
    16(23)24-9-25-17(15)28/h3
    -4,7-11,13H,1-2,5-6H2,(H,
    27,29)(H2,23,24,25)/t11-,
    13+;
    QWZUCMUBFGMZFO-BJHJDKERSA-N    		 c1cc(ccc1NC(=O)C2CCC(CC2)n3cnc4c3ncnc4N)
    S(=O)(=O)C(F)(F)F; Nc1ncnc2n(cnc12)[CH]3
    CC[CH](CC3)C(=O)Nc4ccc(cc4)[S](=O)(=O)C(
    F)(F)F; Nc1ncnc2n(cnc12)[C@@H]3CC[C@@H](
    CC3)C(=O)Nc4ccc(cc4)[S](=O)(=O)C(F)(F)F    		 4-(6-aminopurin-9-yl)-~{N}-[4-(trifluoromethylsulfonyl)phenyl]cyclohexane-1-carboxamide
    38153 U6V
    CHEMBL4637053    		 2 C28 H35 F N4 O3 S InChI=1S/C28H35FN4O3S/c29
    -26-11-7-25(8-12-26)21-33
    (20-16-24-9-13-27(14-10-2
    4)37(31,35)36)28(34)22-32
    (18-4-17-30)19-15-23-5-2-
    1-3-6-23/h1-3,5-14H,4,15-
    22,30H2,(H2,31,35,36);
    PTOFZDQATQXAPS-UHFFFAOYSA-N    		 NCCCN(CCc1ccccc1)CC(=O)N(CCc2ccc(cc2)[S]
    (N)(=O)=O)Cc3ccc(F)cc3; c1ccc(cc1)CCN(CC
    CN)CC(=O)N(CCc2ccc(cc2)S(=O)(=O)N)Cc3ccc
    (cc3)F; C(c1ccc(F)cc1)N(CCc2ccc(cc2)S(N)
    (=O)=O)C(CN(CCc3ccccc3)CCCN)=O    		 N~2~-(3-aminopropyl)-N-[(4-fluorophenyl)methyl]-N~2~-(2-phenylethyl)-N-[2-(4-sulfamoylphenyl)ethyl]glycinamide
    38154 U6W
    CHEMBL478640
    ZINC000001596395    		 1 C5 H6 O2 InChI=1S/C5H6O2/c1-4-2-3-
    5(6)7-4/h2H,3H2,1H3;
    QOTQFLOTGBBMEX-UHFFFAOYSA-N    		 CC1=CCC(=O)O1 5-methyl-3~{H}-furan-2-one;
    alpha-angelica lactone
    38155 U6X 1 C15 H23 N3 O4 S InChI=1S/C15H23N3O4S/c1-3
    -18-8-4-5-11(18)10-17-15(
    19)13-9-12(23(16,20)21)6-
    7-14(13)22-2/h6-7,9,11H,3
    -5,8,10H2,1-2H3,(H,17,19)
    (H2,16,20,21)/t11-/m0/s1;
    BGRJTUBHPOOWDU-NSHDSACASA-N    		 CCN1CCCC1CNC(=O)c2cc(ccc2OC)S(=O)(=O)N;
    CCN1CCC[CH]1CNC(=O)c2cc(ccc2OC)[S](N)(=O
    )=O; CCN1CCC[C@H]1CNC(=O)c2cc(ccc2OC)S(=
    O)(=O)N; CCN1CCC[C@H]1CNC(=O)c2cc(ccc2OC
    )[S](N)(=O)=O    		 Levosulpiride;
    ~{N}-[[(2~{S})-1-ethylpyrrolidin-2-yl]methyl]-2-methoxy-5-sulfamoyl-benzamide
    38156 U6Y 1 C29 H41 N5 O7 InChI=1S/C29H41N5O7/c1-17
    (2)12-23(34-15-21(14-24(3
    4)35)32-29(40)41-16-18-6-
    4-3-5-7-18)27(38)33-22(13
    -19-10-11-30-26(19)37)25(
    36)28(39)31-20-8-9-20/h3-
    7,17,19-23,25,36H,8-16H2,
    1-2H3,(H,30,37)(H,31,39)(
    H,32,40)(H,33,38)/t19-,21
    -,22-,23-,25+/m0/s1;
    CJHGCZGBAUVONS-TVLDRFKXSA-N    		 CC(C)CC(C(=O)NC(CC1CCNC1=O)C(C(=O)NC2CC2
    )O)N3CC(CC3=O)NC(=O)OCc4ccccc4; CC(C)C[C
    @@H](C(=O)N[C@@H](C[C@@H]1CCNC1=O)[C@H](
    C(=O)NC2CC2)O)N3C[C@H](CC3=O)NC(=O)OCc4c
    cccc4; CC(C)CC(C(=O)NC(CC1CCNC1=O)C(O)C(
    =O)NC1CC1)N1CC(CC1=O)NC(=O)OCc1ccccc1; C
    C(C)C[C@H](N1C[C@H](CC1=O)NC(=O)OCc2cccc
    c2)C(=O)N[C@@H](C[C@@H]3CCNC3=O)[C@@H](O
    )C(=O)NC4CC4; CC(C)C[CH](N1C[CH](CC1=O)N
    C(=O)OCc2ccccc2)C(=O)N[CH](C[CH]3CCNC3=O
    )[CH](O)C(=O)NC4CC4    		 benzyl {(3S)-1-[(2S)-1-({(2S,3R)-4-(cyclopropylamino)-3-hydroxy-4-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl}amino)-4-methyl-1-oxopentan-2-yl]-5-oxopyrrolidin-3-yl}carbamate
    38157 U6Z
    CHEMBL572
    DB00698
    ZINC000003875368    		 0 C8 H6 N4 O5 InChI=1S/C8H6N4O5/c13-6-4
    -11(8(14)10-6)9-3-5-1-2-7
    (17-5)12(15)16/h1-3H,4H2,
    (H,10,13,14)/b9-3+;
    NXFQHRVNIOXGAQ-YCRREMRBSA-N    		 O=C1CN(N=Cc2oc(cc2)[N](=O)=O)C(=O)N1; c1
    cc(oc1C=NN2CC(=O)NC2=O)N(=O)=O; c1cc(oc1
    /C=N/N2CC(=O)NC2=O)N(=O)=O; O=C1CN(/N=C/
    c2oc(cc2)[N](=O)=O)C(=O)N1    		 1-[(~{E})-(5-nitrofuran-2-yl)methylideneamino]imidazolidine-2,4-dione;
    Nitrofurantoin
    38158 U70
    CHEMBL5290513    		 2 C22 H21 Cl2 N7 S InChI=1S/C22H21Cl2N7S/c1-
    11-9-32-21(27-11)22(10-25
    )13-5-6-31(8-14(13)22)16-
    7-26-19-18(29-30-20(19)28
    -16)12-3-2-4-15(23)17(12)
    24/h2-4,7,9,13-14H,5-6,8,
    10,25H2,1H3,(H,28,29,30)/
    t13-,14+,22+/m1/s1;
    BDJJZYXDJQVPIV-QLEMLULZSA-N    		 Cc1csc(n1)[C@@]2(CN)[C@@H]3CCN(C[C@H]23)
    c4cnc5c([nH]nc5n4)c6cccc(Cl)c6Cl; Cc1csc
    (n1)C2(C3C2CN(CC3)c4cnc5c([nH]nc5n4)c6cc
    cc(c6Cl)Cl)CN; Cc1csc(n1)[C@]2([C@H]3[C@
    @H]2CN(CC3)c4cnc5c([nH]nc5n4)c6cccc(c6Cl
    )Cl)CN; Cc1csc(n1)[C]2(CN)[CH]3CCN(C[CH]
    23)c4cnc5c([nH]nc5n4)c6cccc(Cl)c6Cl    		 [(1~{S},6~{R},7~{S})-3-[3-[2,3-bis(chloranyl)phenyl]-2~{H}-pyrazolo[3,4-b]pyrazin-6-yl]-7-(4-methyl-1,3-thiazol-2-yl)-3-azabicyclo[4.1.0]heptan-7-yl]methanamine
    38159 U71
    ZINC000095636532    		 1 C6 H19 O27 P7 InChI=1S/C6H19O27P7/c7-34
    (8,9)27-1-2(28-35(10,11)1
    2)4(30-37(16,17)18)6(32-4
    0(25,26)33-39(22,23)24)5(
    31-38(19,20)21)3(1)29-36(
    13,14)15/h1-6H,(H,25,26)(
    H2,7,8,9)(H2,10,11,12)(H2
    ,13,14,15)(H2,16,17,18)(H
    2,19,20,21)(H2,22,23,24)/
    t1-,2-,3-,4+,5-,6-/m0/s1;
    UPHPWXPNZIOZJL-CNWJWELYSA-N    		 O[P](O)(=O)O[C@H]1[C@H](O[P](O)(O)=O)[C@
    @H](O[P](O)(O)=O)[C@H](O[P](O)(=O)O[P](O
    )(O)=O)[C@@H](O[P](O)(O)=O)[C@H]1O[P](O)
    (O)=O; C1(C(C(OP(O)(O)=O)C(OP(O)(OP(O)(O
    )=O)=O)C(C1OP(O)(O)=O)OP(O)(O)=O)OP(O)(=
    O)O)OP(O)(O)=O; O[P](O)(=O)O[CH]1[CH](O[
    P](O)(O)=O)[CH](O[P](O)(O)=O)[CH](O[P](O
    )(=O)O[P](O)(O)=O)[CH](O[P](O)(O)=O)[CH]
    1O[P](O)(O)=O; C1(C(C(C(C(C1OP(=O)(O)O)O
    P(=O)(O)O)OP(=O)(O)OP(=O)(O)O)OP(=O)(O)O
    )OP(=O)(O)O)OP(=O)(O)O; [C@H]1([C@H](C([
    C@H]([C@H](C1OP(=O)(O)O)OP(=O)(O)O)OP(=O
    )(O)O)OP(=O)(O)OP(=O)(O)O)OP(=O)(O)O)OP(
    =O)(O)O    		 (1S,2R,3S,4S,5S,6S)-2,3,4,5,6-pentakis(phosphonooxy)cyclohexyl trihydrogen diphosphate
    38160 U72 4 C12 H15 N3 InChI=1S/C12H15N3/c1-14-8
    -10-5-2-4-9-6-3-7-15(11(9
    )10)12(14)13/h2,4-5,13H,3
    ,6-8H2,1H3/b13-12+;
    STPBYFBWXRKLRN-OUKQBFOZSA-N    		 [H]/N=C/1\N(Cc2cccc3c2N1CCC3)C; CN1Cc2cc
    cc3CCCN(C1=N)c23; CN1Cc2cccc3c2N(C1=N)CC
    C3    		 2-methyl-1,2,6,7-tetrahydro-3H,5H-pyrido[3,2,1-ij]quinazolin-3-imine;
    3-methyl-1,3-diazatricyclo[7.3.1.0^{5,13}]trideca-5,7,9(13)-trien-2-imine
    38161 U73
    DB08677    		 1 C13 H15 N3 O S InChI=1S/C13H15N3OS/c1-9(
    2)11-8-15-13(18-11)16-12(
    17)6-10-4-3-5-14-7-10/h3-
    5,7-9H,6H2,1-2H3,(H,15,16
    ,17);
    WQZOOPQQADNJEG-UHFFFAOYSA-N    		 CC(C)C1=CN/C(=N/C(=O)Cc2cccnc2)/S1; CC(C
    )C1=CNC(S1)=NC(=O)Cc2cccnc2; CC(C)C1=CNC
    (=NC(=O)Cc2cccnc2)S1; O=C(\N=C1/SC(=CN1)
    C(C)C)Cc2cccnc2    		 N-(5-ISOPROPYL-THIAZOL-2-YL)-2-PYRIDIN-3-YL-ACETAMIDE
    38162 U74 1 C16 H15 N3 O InChI=1S/C16H15N3O/c1-20-
    12-6-4-10(5-7-12)15-14-13
    (8-9-17-15)18-19-16(14)11
    -2-3-11/h4-9,11H,2-3H2,1H
    3,(H,18,19);
    MDGTTXDVZGRPBW-UHFFFAOYSA-N    		 COc1ccc(cc1)c2c3c(ccn2)[nH]nc3C4CC4; COc
    1ccc(cc1)c2nccc3[nH]nc(C4CC4)c23    		 3-cyclopropyl-4-(4-methoxyphenyl)-1~{H}-pyrazolo[4,3-c]pyridine
    38163 U75
    CHEMBL3828771
    ZINC000584905714    		 5 C23 H22 N4 O3 InChI=1S/C23H22N4O3/c1-3-
    20-19(21(24)27-23(25)26-2
    0)6-4-5-14-11-17(13-18(12
    -14)30-2)15-7-9-16(10-8-1
    5)22(28)29/h7-13H,3,5H2,1
    -2H3,(H,28,29)(H4,24,25,2
    6,27);
    VLQRVOAJCWFFQG-UHFFFAOYSA-N    		 CCc1nc(N)nc(N)c1C#CCc2cc(OC)cc(c2)c3ccc(
    cc3)C(O)=O; CCc1c(c(nc(n1)N)N)C#CCc2cc(c
    c(c2)OC)c3ccc(cc3)C(=O)O    		 4-[3-[3-[2,4-bis(azanyl)-6-ethyl-pyrimidin-5-yl]prop-2-ynyl]-5-methoxy-phenyl]benzoic acid;
    3'-(3-(2,4-diamino-6-ethylpyrimidin-5-yl)prop-2-yn-1-yl)-5'-methoxy-[1,1'-biphenyl]-4-carboxylic acid;
    UCP1175
    38164 U76 1 C30 H41 F2 N5 O7 InChI=1S/C30H41F2N5O7/c1-
    16(2)9-24(28(41)36-23(12-
    18-7-8-33-27(18)40)26(39)
    29(42)34-21-3-4-21)37-14-
    22(5-6-25(37)38)35-30(43)
    44-15-17-10-19(31)13-20(3
    2)11-17/h10-11,13,16,18,2
    1-24,26,39H,3-9,12,14-15H
    2,1-2H3,(H,33,40)(H,34,42
    )(H,35,43)(H,36,41)/t18-,
    22-,23-,24-,26+/m0/s1;
    NMYLRAOUIBCXHJ-PPCGFTSFSA-N    		 CC(C)C[C@H](N1C[C@H](CCC1=O)NC(=O)OCc2cc
    (F)cc(F)c2)C(=O)N[C@@H](C[C@@H]3CCNC3=O)
    [C@@H](O)C(=O)NC4CC4; CC(C)C[CH](N1C[CH]
    (CCC1=O)NC(=O)OCc2cc(F)cc(F)c2)C(=O)N[CH
    ](C[CH]3CCNC3=O)[CH](O)C(=O)NC4CC4; CC(C
    )CC(C(=O)NC(CC1CCNC1=O)C(C(=O)NC2CC2)O)N
    3CC(CCC3=O)NC(=O)OCc4cc(cc(c4)F)F; CC(C)
    C[C@@H](C(=O)N[C@@H](C[C@@H]1CCNC1=O)[C@
    H](C(=O)NC2CC2)O)N3C[C@H](CCC3=O)NC(=O)O
    Cc4cc(cc(c4)F)F; O=C1NCCC1CC(NC(=O)C(CC(
    C)C)N1CC(CCC1=O)NC(=O)OCc1cc(F)cc(F)c1)C
    (O)C(=O)NC1CC1    		 (3,5-difluorophenyl)methyl {(3S)-1-[(2S)-1-({(2S,3R)-4-(cyclopropylamino)-3-hydroxy-4-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl}amino)-4-methyl-1-oxopentan-2-yl]-6-oxopiperidin-3-yl}carbamate
    38165 U77
    CHEMBL4633714    		 3 C26 H31 N3 O6 S InChI=1S/C26H31N3O6S/c27-
    36(33,34)24-10-8-22(9-11-
    24)13-17-29(19-23-7-4-18-
    35-23)25(30)20-28(16-14-2
    6(31)32)15-12-21-5-2-1-3-
    6-21/h1-11,18H,12-17,19-2
    0H2,(H,31,32)(H2,27,33,34
    );
    VOLPYGCWCBVKEI-UHFFFAOYSA-N    		 c1ccc(cc1)CCN(CCC(=O)O)CC(=O)N(CCc2ccc(c
    c2)S(=O)(=O)N)Cc3ccco3; c1c(ccc(c1)CCN(C
    (CN(CCc2ccccc2)CCC(O)=O)=O)Cc3occc3)S(N)
    (=O)=O; N[S](=O)(=O)c1ccc(CCN(Cc2occc2)C
    (=O)CN(CCC(O)=O)CCc3ccccc3)cc1    		 N-(2-{[(furan-2-yl)methyl][2-(4-sulfamoylphenyl)ethyl]amino}-2-oxoethyl)-N-(2-phenylethyl)-beta-alanine
    38166 U78
    ZINC000058289717    		 2 C11 H15 N O InChI=1S/C11H15NO/c1-9-5-
    3-4-6-11(9)7-8-12-10(2)13
    /h3-6H,7-8H2,1-2H3,(H,12,
    13);
    OAMCTZZCYXDSLI-UHFFFAOYSA-N    		 Cc1ccccc1CCNC(=O)C; CC(=O)NCCc1ccccc1C ~{N}-[2-(2-methylphenyl)ethyl]ethanamide
    38167 U79 2 C44 H38 N8 O5 S2 InChI=1S/C44H38N8O5S2/c1-
    24-6-19-35(41-38(24)33(21
    -45)23-46-41)51-59(55,56)
    34-17-7-28(8-18-34)22-47-
    43(54)32-15-11-30(12-16-3
    2)29-9-13-31(14-10-29)40-
    39-25(2)26(3)58-44(39)52-
    27(4)49-50-42(52)36(48-40
    )20-37(53)57-5/h6-19,23,3
    6,46,51H,20,22H2,1-5H3,(H
    ,47,54)/t36-/m0/s1;
    HHSZFSOLNUHGMP-BHVANESWSA-N    		 Cc1ccc(c2c1c(c[nH]2)C#N)NS(=O)(=O)c3ccc(
    cc3)CNC(=O)c4ccc(cc4)c5ccc(cc5)C6=N[C@H]
    (c7nnc(n7-c8c6c(c(s8)C)C)C)CC(=O)OC; Cc1
    ccc(c2c1c(c[nH]2)C#N)NS(=O)(=O)c3ccc(cc3
    )CNC(=O)c4ccc(cc4)c5ccc(cc5)C6=NC(c7nnc(
    n7-c8c6c(c(s8)C)C)C)CC(=O)OC; COC(=O)C[C
    @@H]1N=C(c2ccc(cc2)c3ccc(cc3)C(=O)NCc4cc
    c(cc4)[S](=O)(=O)Nc5ccc(C)c6c5[nH]cc6C#N
    )c7c(C)c(C)sc7n8c(C)nnc18; COC(=O)C[CH]1
    N=C(c2ccc(cc2)c3ccc(cc3)C(=O)NCc4ccc(cc4
    )[S](=O)(=O)Nc5ccc(C)c6c5[nH]cc6C#N)c7c(
    C)c(C)sc7n8c(C)nnc18    		 methyl 2-[(9~{S})-7-[4-[4-[[4-[(3-cyano-4-methyl-1~{H}-indol-7-yl)sulfamoyl]phenyl]methylcarbamoyl]phenyl]phenyl]-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.0^{2,6}]trideca-2(6),4,7,10,12-pentaen-9-yl]ethanoate
    38168 U7A
    CHEMBL4649113    		 1 C29 H34 N4 O3 S InChI=1S/C29H34N4O3S/c30-
    19-7-20-32(21-16-25-8-3-1
    -4-9-25)24-29(34)33(22-17
    -26-10-5-2-6-11-26)23-18-
    27-12-14-28(15-13-27)37(3
    1,35)36/h1-6,8-15H,7,16-1
    8,20-24H2,(H2,31,35,36);
    XZPNEWBDLFUWEA-UHFFFAOYSA-N    		 c1ccc(cc1)CCN(CCC#N)CC(=O)N(CCc2ccccc2)C
    Cc3ccc(cc3)S(=O)(=O)N; N[S](=O)(=O)c1ccc
    (CCN(CCc2ccccc2)C(=O)CN(CCC#N)CCc3ccccc3
    )cc1; c1c(ccc(c1)CCN(C(CN(CCc2ccccc2)CCC
    #N)=O)CCc3ccccc3)S(N)(=O)=O    		 N~2~-(2-cyanoethyl)-N,N~2~-bis(2-phenylethyl)-N-[2-(4-sulfamoylphenyl)ethyl]glycinamide
    38169 U7B
    CHEMBL3236427
    ZINC000013516753    		 0 C9 H12 F2 N3 O7 P InChI=1S/C9H12F2N3O7P/c10
    -9(11)6(15)4(3-20-22(17,1
    8)19)21-7(9)14-2-1-5(12)1
    3-8(14)16/h1-2,4,6-7,15H,
    3H2,(H2,12,13,16)(H2,17,1
    8,19)/t4-,6-,7-/m1/s1;
    KNTREFQOVSMROS-QPPQHZFASA-N    		 NC1=NC(=O)N(C=C1)[C@@H]2O[C@H](CO[P](O)(
    O)=O)[C@@H](O)C2(F)F; C1=CN(C(=O)N=C1N)C
    2C(C(C(O2)COP(=O)(O)O)O)(F)F; NC1=NC(=O)
    N(C=C1)[CH]2O[CH](CO[P](O)(O)=O)[CH](O)C
    2(F)F; C1=CN(C(=O)N=C1N)[C@H]2C([C@@H]([
    C@H](O2)COP(=O)(O)O)O)(F)F    		 2'-deoxy-2'2'-difluorodeoxycytidine;
    [(2~{R},3~{R},5~{R})-5-(4-azanyl-2-oxidanylidene-pyrimidin-1-yl)-4,4-bis(fluoranyl)-3-oxidanyl-oxolan-2-yl]methyl dihydrogen phosphite
    38170 U7C 1 C12 H8 N2 O3 InChI=1S/C12H8N2O3/c15-12
    (16)10-5-11(17-14-10)8-6-
    13-9-4-2-1-3-7(8)9/h1-6,1
    3H,(H,15,16);
    LTJHKDMGKKYAIF-UHFFFAOYSA-N    		 OC(=O)c1cc(on1)c2c[nH]c3ccccc23; c1ccc2c
    (c1)c(c[nH]2)c3cc(no3)C(=O)O    		 5-(1~{H}-indol-3-yl)-1,2-oxazole-3-carboxylic acid
    38171 U7D
    CHEMBL2134995
    ZINC000000383396    		 0 C14 H12 F3 N3 S InChI=1S/C14H12F3N3S/c1-9
    -5-6-18-12(7-9)20-13(21)1
    9-11-4-2-3-10(8-11)14(15,
    16)17/h2-8H,1H3,(H2,18,19
    ,20,21);
    FSUJUFLZGYFLEM-UHFFFAOYSA-N    		 Cc1ccnc(c1)NC(=S)Nc2cccc(c2)C(F)(F)F; Cc
    1ccnc(NC(=S)Nc2cccc(c2)C(F)(F)F)c1    		 1-(4-methylpyridin-2-yl)-3-[3-(trifluoromethyl)phenyl]thiourea;
    CHEMBL2134995
    38172 U7E
    ZINC000095221676    		 1 C7 H7 N5 O2 S InChI=1S/C7H7N5O2S/c8-15(
    13,14)6-3-1-2-5(4-6)7-9-1
    1-12-10-7/h1-4H,(H2,8,13,
    14)(H,9,10,11,12);
    BIOBAIFFWOWFPU-UHFFFAOYSA-N    		 N[S](=O)(=O)c1cccc(c1)c2[nH]nnn2; c1cc(c
    c(c1)S(=O)(=O)N)c2[nH]nnn2    		 5-(3-SULFAMOYLPHENYL)-1H-1,2,3,4-TETRAZOL-1-IDE
    38173 U7F 2 C13 H17 F3 N O4 P InChI=1S/C13H17F3NO4P/c1-
    8(2)7-11(22(19,20)21)12(1
    8)17-10-5-3-9(4-6-10)13(1
    4,15)16/h3-6,8,11H,7H2,1-
    2H3,(H,17,18)(H2,19,20,21
    )/t11-/m1/s1;
    ORECNCXKBPLBGJ-LLVKDONJSA-N    		 CC(C)C[C@H](C(=O)Nc1ccc(cc1)C(F)(F)F)[P]
    (O)(O)=O; CC(C)CC(C(=O)Nc1ccc(cc1)C(F)(F
    )F)P(=O)(O)O; CC(C)C[C@H](C(=O)Nc1ccc(cc
    1)C(F)(F)F)P(=O)(O)O; CC(C)C[CH](C(=O)Nc
    1ccc(cc1)C(F)(F)F)[P](O)(O)=O    		 [(2~{R})-4-methyl-1-oxidanylidene-1-[[4-(trifluoromethyl)phenyl]amino]pentan-2-yl]phosphonic acid
    38174 U7G
    CHEMBL4633807    		 1 C26 H34 N4 O4 S InChI=1S/C26H34N4O4S/c27-
    15-5-16-29(17-13-22-6-2-1
    -3-7-22)21-26(31)30(20-24
    -8-4-19-34-24)18-14-23-9-
    11-25(12-10-23)35(28,32)3
    3/h1-4,6-12,19H,5,13-18,2
    0-21,27H2,(H2,28,32,33);
    UAMDHZJOGXWLGH-UHFFFAOYSA-N    		 c1ccc(cc1)CCN(CCCN)CC(=O)N(CCc2ccc(cc2)S
    (=O)(=O)N)Cc3ccco3; NCCCN(CCc1ccccc1)CC(
    =O)N(CCc2ccc(cc2)[S](N)(=O)=O)Cc3occc3;
    c1c(ccc(c1)CCN(C(CN(CCc2ccccc2)CCCN)=O)C
    c3occc3)S(N)(=O)=O    		 N~2~-(3-aminopropyl)-N-[(furan-2-yl)methyl]-N~2~-(2-phenylethyl)-N-[2-(4-sulfamoylphenyl)ethyl]glycinamide
    38175 U7H 4 C27 H29 N5 O2 InChI=1S/C27H29N5O2/c1-20
    -24(21-7-4-3-5-8-21)18-32
    (29-20)19-27(2,34)26(33)3
    1-15-13-30(14-16-31)25-10
    -6-9-22-17-28-12-11-23(22
    )25/h3-12,17-18,34H,13-16
    ,19H2,1-2H3/t27-/m0/s1;
    NIAOQHXCKBVCFC-MHZLTWQESA-N    		 Cc1nn(C[C@](C)(O)C(=O)N2CCN(CC2)c3cccc4c
    nccc34)cc1c5ccccc5; Cc1nn(C[C](C)(O)C(=O
    )N2CCN(CC2)c3cccc4cnccc34)cc1c5ccccc5; C
    c1c(cn(n1)C[C@@](C)(C(=O)N2CCN(CC2)c3ccc
    c4c3ccnc4)O)c5ccccc5; Cc1c(cn(n1)CC(C)(C
    (=O)N2CCN(CC2)c3cccc4c3ccnc4)O)c5ccccc5    		 2-hydroxy-1-(4-(isoquinolin-5-yl)piperazin-1-yl)-2-methyl-3-(3-methyl-4-phenyl-1H-pyrazol-1-yl)propan-1-one;
    (2~{S})-1-(4-isoquinolin-5-ylpiperazin-1-yl)-2-methyl-3-(3-methyl-4-phenyl-pyrazol-1-yl)-2-oxidanyl-propan-1-one
    38176 U7I 3 C10 H13 F N2 O5 InChI=1S/C10H13FN2O5/c1-1
    0(11)7(16)5(4-14)18-8(10)
    13-3-2-6(15)12-9(13)17/h2
    -3,5,7-8,14,16H,4H2,1H3,(
    H,12,15,17)/t5-,7-,8-,10-
    /m1/s1;
    ARKKGZQTGXJVKW-VPCXQMTMSA-N    		 CC1(C(C(OC1N2C=CC(=O)NC2=O)CO)O)F; C[C]1
    (F)[CH](O)[CH](CO)O[CH]1N2C=CC(=O)NC2=O;
    O=C1NC(=O)N(C=C1)C1OC(CO)C(O)C1(C)F; C[
    C@]1([C@@H]([C@H](O[C@H]1N2C=CC(=O)NC2=O
    )CO)O)F; C[C@@]1(F)[C@H](O)[C@@H](CO)O[C
    @H]1N2C=CC(=O)NC2=O    		 2'-deoxy-2'-fluoro-2'-methyluridine;
    PSI-6206
    38177 U7J
    CHEMBL4642599    		 2 C32 H35 N3 O5 S InChI=1S/C32H35N3O5S/c33-
    41(39,40)30-14-11-26(12-1
    5-30)17-21-35(23-27-10-13
    -28-8-4-5-9-29(28)22-27)3
    1(36)24-34(20-18-32(37)38
    )19-16-25-6-2-1-3-7-25/h1
    -15,22H,16-21,23-24H2,(H,
    37,38)(H2,33,39,40);
    PYCJQGYVMKZBRZ-UHFFFAOYSA-N    		 c1ccc(cc1)CCN(CCC(=O)O)CC(=O)N(CCc2ccc(c
    c2)S(=O)(=O)N)Cc3ccc4ccccc4c3; N[S](=O)(
    =O)c1ccc(CCN(Cc2ccc3ccccc3c2)C(=O)CN(CCC
    (O)=O)CCc4ccccc4)cc1; C(=O)(N(Cc2ccc1ccc
    cc1c2)CCc3ccc(cc3)S(N)(=O)=O)CN(CCc4cccc
    c4)CCC(O)=O    		 N-(2-{[(naphthalen-2-yl)methyl][2-(4-sulfamoylphenyl)ethyl]amino}-2-oxoethyl)-N-(2-phenylethyl)-beta-alanine
    38178 U7K 4 C27 H29 N5 O2 S InChI=1S/C27H29N5O2S/c1-2
    7(34,18-29-26-32-12-4-7-1
    9-5-3-9-23(35-26)24(19)32
    )25(33)31-15-13-30(14-16-
    31)22-8-2-6-20-17-28-11-1
    0-21(20)22/h2-3,5-6,8-11,
    17,34H,4,7,12-16,18H2,1H3
    /b29-26+/t27-/m0/s1;
    QZFUDKGJJOEDLX-PTRKPBRWSA-N    		 CC(CN=C1N2CCCc3c2c(ccc3)S1)(C(=O)N4CCN(C
    C4)c5cccc6c5ccnc6)O; C[C@](C/N=C/1\N2CCC
    c3c2c(ccc3)S1)(C(=O)N4CCN(CC4)c5cccc6c5c
    cnc6)O; C[C@](O)(CN=C1Sc2cccc3CCCN1c23)C
    (=O)N4CCN(CC4)c5cccc6cnccc56; C[C](O)(CN
    =C1Sc2cccc3CCCN1c23)C(=O)N4CCN(CC4)c5ccc
    c6cnccc56    		 (E)-3-((5,6-dihydro-2H,4H-thiazolo[5,4,3-ij]quinolin-2-ylidene)amino)-2-hydroxy-1-(4-(isoquinolin-5-yl)piperazin-1-yl)-2-methylpropan-1-one;
    (2~{S})-1-(4-isoquinolin-5-ylpiperazin-1-yl)-2-methyl-2-oxidanyl-3-[(~{E})-3-thia-1-azatricyclo[6.3.1.0^{4,12}]dodeca-4(12),5,7-trien-2-ylideneamino]propan-1-one
    38179 U7L 2 C14 H12 N2 O4 InChI=1S/C14H12N2O4/c1-16
    -6-9(8-4-2-3-5-11(8)16)13
    -10(7-17)12(14(18)19)15-2
    0-13/h2-6,17H,7H2,1H3,(H,
    18,19);
    JJKVKHLXSDXTKH-UHFFFAOYSA-N    		 Cn1cc(c2c1cccc2)c3c(c(no3)C(=O)O)CO; Cn1
    cc(c2onc(C(O)=O)c2CO)c3ccccc13    		 4-(hydroxymethyl)-5-(1-methylindol-3-yl)-1,2-oxazole-3-carboxylic acid
    38180 U7M 2 C11 H17 N3 O3 S InChI=1S/C11H17N3O3S/c1-2
    -3-8-13-11(15)14-9-4-6-10
    (7-5-9)18(12,16)17/h4-7H,
    2-3,8H2,1H3,(H2,12,16,17)
    (H2,13,14,15);
    KRWAZLNUJVEUNK-UHFFFAOYSA-N    		 CCCCNC(=O)Nc1ccc(cc1)S(=O)(=O)N; CCCCNC(
    =O)Nc1ccc(cc1)[S](N)(=O)=O    		 1-butyl-3-(4-sulfamoylphenyl)urea;
    4-(3-butylureido)benzenesulfonamide
    38181 U7O 1 C18 H22 N4 O3 InChI=1S/C18H22N4O3/c1-9(
    2)22-15-10(3)12(7-8-13(15
    )20(5)18(22)25)16(23)14-1
    1(4)19-21(6)17(14)24/h7-9
    ,24H,1-6H3;
    HRHBRYPNLOMYFW-UHFFFAOYSA-N    		 CC(C)N1C(=O)N(C)c2ccc(c(C)c12)C(=O)c3c(C
    )nn(C)c3O; Cc1c(ccc2c1N(C(=O)N2C)C(C)C)C
    (=O)c3c(nn(c3O)C)C    		 5-(1,3-dimethyl-5-oxidanyl-pyrazol-4-yl)carbonyl-1,4-dimethyl-3-propan-2-yl-benzimidazol-2-one
    38182 U7P
    CHEMBL132778
    ZINC000003932545    		 4 C24 H29 N O InChI=1S/C24H29NO/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/h3-4,7,13-15,19,21-22H
    ,5-6,8-12H2,1-2H3/t19-,21
    -,22-,23-,24+/m0/s1;
    GYJZZAJJENTSTP-NHFPKVKZSA-N    		 C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2CC[C@]
    4([C@H]3CC=C4c5cccnc5)C; C[C]12CCC(=O)C=
    C1CC[CH]3[CH]2CC[C]4(C)[CH]3CC=C4c5cccnc
    5; C35C2C(C)(C(c1cnccc1)=CC2)CCC3C4(C(=C
    C(=O)CC4)CC5)C; CC12CCC(=O)C=C1CCC3C2CCC
    4(C3CC=C4c5cccnc5)C; C[C@]12CCC(=O)C=C1C
    C[C@@H]3[C@@H]2CC[C@@]4(C)[C@H]3CC=C4c5c
    ccnc5    		 (8alpha)-17-(pyridin-3-yl)androsta-4,16-dien-3-one;
    3-keto-delta4-abiraterone analog
    38183 U7Q
    CHEMBL5094611    		 1 C15 H10 F4 N2 InChI=1S/C15H10F4N2/c16-1
    2-5-3-11(4-6-12)2-1-8-20-
    13-7-9-21-14(10-13)15(17,
    18)19/h3-7,9-10H,8H2,(H,2
    0,21);
    LOCKKGFITVJYKW-UHFFFAOYSA-N    		 c1cc(ccc1C#CCNc2ccnc(c2)C(F)(F)F)F; Fc1c
    cc(cc1)C#CCNc2ccnc(c2)C(F)(F)F    		 ~{N}-[3-(4-fluorophenyl)prop-2-ynyl]-2-(trifluoromethyl)pyridin-4-amine
    38184 U7R 1 C22 H21 F N4 O4 S InChI=1S/C22H21FN4O4S/c1-
    26-12-19(18-11-15(32(3,29
    )30)5-7-21(18)31-2)17-10-
    14(4-6-16(17)22(26)28)20-
    13-27(9-8-23)25-24-20/h4-
    7,10-13H,8-9H2,1-3H3;
    UPJSJOPWDGOEFC-UHFFFAOYSA-N    		 FCCn1cc(nn1)c1ccc2C(=O)N(C)C=C(c3cc(ccc3
    OC)S(C)(=O)=O)c2c1; COc1ccc(cc1C2=CN(C)C
    (=O)c3ccc(cc23)c4cn(CCF)nn4)[S](C)(=O)=O
    ; CN1C=C(c2cc(ccc2C1=O)c3cn(nn3)CCF)c4cc
    (ccc4OC)S(=O)(=O)C    		 (4P,6M)-6-[1-(2-fluoroethyl)-1H-1,2,3-triazol-4-yl]-4-[5-(methanesulfonyl)-2-methoxyphenyl]-2-methylisoquinolin-1(2H)-one
    38185 U7S
    CHEMBL1631216
    ZINC000003821131    		 1 C20 H21 Br F N3 O S InChI=1S/C20H21BrFN3OS/c1
    -12-17(27-20(13(2)22)19(1
    2)21)11-23-8-5-9-24-18-10
    -16(26)14-6-3-4-7-15(14)2
    5-18/h3-4,6-7,10,23H,2,5,
    8-9,11H2,1H3,(H2,24,25,26
    );
    BGJMKHPWCFXMOW-UHFFFAOYSA-N    		 Cc1c(sc(c1Br)C(=C)F)CNCCCNC2=CC(=O)c3ccc
    cc3N2; c3(c(Br)c(c(CNCCCNC=1Nc2c(C(C=1)=
    O)cccc2)s3)C)\C(=C)F; Cc1c(Br)c(sc1CNCCC
    NC2=CC(=O)c3ccccc3N2)C(F)=C    		 2-{[3-({[4-bromo-5-(1-fluoroethenyl)-3-methylthiophen-2-yl]methyl}amino)propyl]amino}quinolin-4(1H)-one
    38186 U7T 0 C12 H14 N5 O6 P InChI=1S/C12H14N5O6P/c18-
    6-3-8(23-7(6)4-22-24(20)2
    1)17-11-9(15-12(17)19)10-
    13-1-2-16(10)5-14-11/h1-2
    ,5-8,18,20-21H,3-4H2,(H,1
    5,19)/t6-,7+,8+/m0/s1;
    RDYCXWJDONFONO-XLPZGREQSA-N    		 O[CH]1C[CH](O[CH]1COP(O)O)N2C(=O)Nc3c4nc
    cn4cnc23; c1cn2cnc3c(c2n1)NC(=O)N3[C@H]4
    C[C@@H]([C@H](O4)COP(O)O)O; c1cn2cnc3c(c
    2n1)NC(=O)N3C4CC(C(O4)COP(O)O)O; O[C@H]1
    C[C@@H](O[C@@H]1COP(O)O)N2C(=O)Nc3c4nccn
    4cnc23    		 [(2~{R},3~{S},5~{R})-3-oxidanyl-5-(2-oxidanylidene-1~{H}-imidazo[2,1-f]purin-3-yl)oxolan-2-yl]methyl dihydrogen phosphite;
    7,8-dihydro-8-oxo-1,N6-ethenoadenine
    38187 U7U 3 C10 H18 Mn Mo6 O24 InChI=1S/2C5H9O3.Mn.6Mo.1
    8O/c2*1-5(2-6,3-7)4-8;;;;
    ;;;;;;;;;;;;;;;;;;;;;/h2*
    2-4H2,1H3;;;;;;;;;;;;;;;;
    ;;;;;;;;;/q2*+6;;;;;;;;;;
    ;;;;12*-1;
    MAWUAWMKVXEIFO-UHFFFAOYSA-N    		 CC12C[O+2]34[Mn]5678[O+2]9(C1)[Mo]1%10([
    O+2]55[Mo]3(O1)(O[Mo]41([O+2]63CC(C5)(C[
    O+2]74[Mo]9(O%10)(O[Mo]44([O+2]8(C2)[Mo]
    3(O1)(O4)([O-])[O-])([O-])[O-])([O-])[O-
    ])C)([O-])[O-])([O-])[O-])([O-])[O-]; CC
    12C[O++]34[Mn]5678[O++]9(C1)[Mo]%10%11([
    O-])([O-])O[Mo]3%12([O-])([O-])O[Mo]4%13
    ([O-])([O-])O[Mo]%14%15([O-])([O-])O[Mo]
    %16([O-])([O-])(O[Mo]9([O-])([O-])(O%10)
    [O++]5%16CC(C)(C[O++]6%11%12)C[O++]7%13%
    14)[O++]8%15C2    		 Mn-Mo(6)-O(24)-C(10) cluster;
    methyl-functionalised Anderson-Evans polyoxometalate
    38188 U7V
    CHEMBL1257051
    DB14569
    ZINC000043100956    		 0 C17 H15 F N6 O3 InChI=1S/C17H15FN6O3/c1-2
    3-21-16(20-22-23)15-5-2-1
    0(7-19-15)13-4-3-11(6-14(
    13)18)24-8-12(9-25)27-17(
    24)26/h2-7,12,25H,8-9H2,1
    H3/t12-/m1/s1;
    XFALPSLJIHVRKE-GFCCVEGCSA-N    		 Cn1nc(nn1)c2ccc(cn2)c3ccc(cc3F)N4CC(OC4=
    O)CO; Cn1nnc(n1)c2ccc(cn2)c3ccc(cc3F)N4C
    [C@H](CO)OC4=O; c2cc(c1nn(C)nn1)ncc2c3c(
    F)cc(cc3)N4CC(OC4=O)CO; Cn1nnc(n1)c2ccc(
    cn2)c3ccc(cc3F)N4C[CH](CO)OC4=O; Cn1nc(n
    n1)c2ccc(cn2)c3ccc(cc3F)N4C[C@@H](OC4=O)
    CO    		 Tedizolid;
    torezolid;
    Sivextro, TR-700
    38189 U7W
    ZINC000054748646    		 1 C16 H16 N4 O S InChI=1S/C16H16N4OS/c1-11
    -12-7-9-22-15(12)6-8-19(1
    1)16(21)10-20-14-5-3-2-4-
    13(14)17-18-20/h2-5,7,9,1
    1H,6,8,10H2,1H3/t11-/m0/s
    1;
    IIZZXFYIZNJNIS-NSHDSACASA-N    		 C[C@@H]1N(CCc2sccc12)C(=O)Cn3nnc4ccccc34
    ; C[CH]1N(CCc2sccc12)C(=O)Cn3nnc4ccccc34
    ; C[C@H]1c2ccsc2CCN1C(=O)Cn3c4ccccc4nn3;
    CC1c2ccsc2CCN1C(=O)Cn3c4ccccc4nn3    		 2-(benzotriazol-1-yl)-1-[(4~{S})-4-methyl-6,7-dihydro-4~{H}-thieno[3,2-c]pyridin-5-yl]ethanone
    38190 U7X 1 C24 H19 F2 N5 O2 InChI=1S/C24H19F2N5O2/c1-
    30-12-15-10-14(4-9-19(15)
    29-30)18-11-20-22(21(28-2
    7-20)13-2-3-13)31(23(18)3
    2)16-5-7-17(8-6-16)33-24(
    25)26/h4-13,24H,2-3H2,1H3
    ,(H,27,28);
    QEASMQZYZCGOSA-UHFFFAOYSA-N    		 Cn1cc2cc(ccc2n1)C3=Cc4n[nH]c(C5CC5)c4N(C
    3=O)c6ccc(OC(F)F)cc6; Cn1cc2cc(ccc2n1)C3
    =Cc4c(c([nH]n4)C5CC5)N(C3=O)c6ccc(cc6)OC
    (F)F    		 4-[4-[bis(fluoranyl)methoxy]phenyl]-3-cyclopropyl-6-(2-methylindazol-5-yl)-2~{H}-pyrazolo[4,3-b]pyridin-5-one
    38191 U7Y 0 C17 H15 F N6 O3 InChI=1S/C17H15FN6O3/c1-2
    3-16(20-21-22-23)15-5-2-1
    0(7-19-15)13-4-3-11(6-14(
    13)18)24-8-12(9-25)27-17(
    24)26/h2-7,12,25H,8-9H2,1
    H3/t12-/m1/s1;
    WFAZKGCKGCUHAN-GFCCVEGCSA-N    		 c4(c1ncc(cc1)c2c(cc(cc2)N3C(=O)OC(C3)CO)
    F)n(C)nnn4; Cn1nnnc1c2ccc(cn2)c3ccc(cc3F
    )N4C[CH](CO)OC4=O; Cn1nnnc1c2ccc(cn2)c3c
    cc(cc3F)N4C[C@H](CO)OC4=O; Cn1c(nnn1)c2c
    cc(cn2)c3ccc(cc3F)N4C[C@@H](OC4=O)CO; Cn
    1c(nnn1)c2ccc(cn2)c3ccc(cc3F)N4CC(OC4=O)
    CO    		 Tedizolid isomer;
    (5R)-3-{3-fluoro-4-[6-(1-methyl-1H-tetrazol-5-yl)pyridin-3-yl]phenyl}-5-(hydroxymethyl)-1,3-oxazolidin-2-one
    38192 U7Z
    CHEMBL4632436    		 1 C18 H18 Cl N3 O4 S InChI=1S/C18H18ClN3O4S/c1
    9-16-4-2-1-3-15(16)18(24)
    22-11-9-21(10-12-22)17(23
    )13-5-7-14(8-6-13)27(20,2
    5)26/h1-8H,9-12H2,(H2,20,
    25,26);
    ZWAGEDFCAJXKDS-UHFFFAOYSA-N    		 N[S](=O)(=O)c1ccc(cc1)C(=O)N2CCN(CC2)C(=
    O)c3ccccc3Cl; c1ccc(c(c1)C(=O)N2CCN(CC2)
    C(=O)c3ccc(cc3)S(=O)(=O)N)Cl    		 4-[4-(2-chlorophenyl)carbonylpiperazin-1-yl]carbonylbenzenesulfonamide;
    4-(4-aroylpiperazine-1-carbonyl)benzenesulfonamide derivative
    38193 U81
    CHEMBL4297370
    DB12262
    ZINC000043173277    		 1 C19 H19 Br2 N3 O2 S InChI=1S/C19H19Br2N3O2S/c
    20-11-8-12-14(2-6-26-18(1
    2)13(21)9-11)22-4-1-5-23-
    17-10-16(25)19-15(24-17)3
    -7-27-19/h3,7-10,14,22H,1
    -2,4-6H2,(H2,23,24,25)/t1
    4-/m1/s1;
    NNTYBKTXMKBRFA-CQSZACIVSA-N    		 c1csc2c1NC(=CC2=O)NCCCN[C@@H]3CCOc4c3cc(
    cc4Br)Br; Brc1cc(Br)c2OCC[C@@H](NCCCNC3=
    CC(=O)c4sccc4N3)c2c1; c1csc2c1NC(=CC2=O)
    NCCCNC3CCOc4c3cc(cc4Br)Br; Brc1cc(Br)c2O
    CC[CH](NCCCNC3=CC(=O)c4sccc4N3)c2c1; c1(
    Br)cc(Br)cc2c1OCCC2NCCCNC3=CC(c4c(N3)ccs
    4)=O    		 5-[(3-{[(4R)-6,8-dibromo-3,4-dihydro-2H-1-benzopyran-4-yl]amino}propyl)amino]thieno[3,2-b]pyridin-7(6H)-one
    38194 U82
    CHEMBL4777288    		 1 C20 H19 N3 O InChI=1S/C20H19N3O/c1-20(
    2,3)15-6-4-13(5-7-15)16-1
    2-24-18-9-8-17(23-19(16)1
    8)14-10-21-22-11-14/h4-12
    H,1-3H3,(H,21,22);
    OOLXXVMFVSTNLJ-UHFFFAOYSA-N    		 CC(C)(C)c1ccc(cc1)c2coc3c2nc(cc3)c4c[nH]
    nc4; CC(C)(C)c1ccc(cc1)c2coc3ccc(nc23)c4
    c[nH]nc4    		 3-(4-Tert-butylphenyl)-5-(1H-pyrazol-4-yl)furo[3,2-b]pyridine;
    3-(4-~{tert}-butylphenyl)-5-(1~{H}-pyrazol-4-yl)furo[3,2-b]pyridine
    38195 U83 1 C37 H44 Cl N O8 S InChI=1S/C37H44ClNO8S/c1-
    44-30-17-15-24(21-31(30)4
    5-2)14-16-29(26-11-8-12-2
    7(22-26)46-23-34(40)41)47
    -37(43)28-13-6-7-20-39(28
    )36(42)35(25-9-4-3-5-10-2
    5)32-18-19-33(38)48-32/h8
    ,11-12,15,17-19,21-22,25,
    28-29,35H,3-7,9-10,13-14,
    16,20,23H2,1-2H3,(H,40,41
    )/t28-,29+,35+/m0/s1;
    GTUUVVDLKBPWFG-JVLQLMMJSA-N    		 COc1ccc(cc1OC)CC[C@H](c2cccc(c2)OCC(=O)O
    )OC(=O)[C@@H]3CCCCN3C(=O)[C@@H](c4ccc(s4
    )Cl)C5CCCCC5; COc1ccc(CC[CH](OC(=O)[CH]2
    CCCCN2C(=O)[CH](C3CCCCC3)c4sc(Cl)cc4)c5c
    ccc(OCC(O)=O)c5)cc1OC; COc1ccc(cc1OC)CCC
    (c2cccc(c2)OCC(=O)O)OC(=O)C3CCCCN3C(=O)C
    (c4ccc(s4)Cl)C5CCCCC5; COc1ccc(CC[C@@H](
    OC(=O)[C@@H]2CCCCN2C(=O)[C@H](C3CCCCC3)c
    4sc(Cl)cc4)c5cccc(OCC(O)=O)c5)cc1OC    		 2-[3-[(1~{R})-1-[(2~{S})-1-[(2~{S})-2-(5-chloranylthiophen-2-yl)-2-cyclohexyl-ethanoyl]piperidin-2-yl]carbonyloxy-3-(3,4-dimethoxyphenyl)propyl]phenoxy]ethanoic acid
    38196 U85
    CHEMBL1963130
    ZINC000102947691    		 2 C26 H26 N7 InChI=1S/C26H26N7/c1-31(2
    )23-11-13-32(14-12-23)15-
    19-3-7-21(8-4-19)22-9-5-2
    0(6-10-22)16-33-18-30-25(
    27)24-26(33)29-17-28-24/h
    3-14,17-18H,15-16,27H2,1-
    2H3/q+1;
    YZNBHTPOBJOYMF-UHFFFAOYSA-N    		 CN(C)c1cc[n+](cc1)Cc2ccc(cc2)c3ccc(cc3)C
    n4cnc(c-5ncnc45)N; N1=C2C(N=C1)=C(N=CN2C
    c5ccc(c3ccc(cc3)C[n+]4ccc(N(C)C)cc4)cc5)
    N; CN(C)c1cc[n+](Cc2ccc(cc2)c3ccc(Cn4cnc
    (N)c5ncnc45)cc3)cc1    		 1-((4'-((6-amino-3H-purin-3-yl)methyl)biphenyl-4-yl)methyl)-4-(dimethylamino)pyridinium
    38197 U86 2 C20 H20 N4 O2 InChI=1S/C20H20N4O2/c1-2-
    17-16(18(21)24-20(22)23-1
    7)10-12-6-8-13(9-7-12)14-
    4-3-5-15(11-14)19(25)26/h
    3-9,11H,2,10H2,1H3,(H,25,
    26)(H4,21,22,23,24);
    SVZPEOABUWMNSO-UHFFFAOYSA-N    		 CCc1nc(N)nc(N)c1Cc2ccc(cc2)c3cccc(c3)C(O
    )=O; CCc1c(c(nc(n1)N)N)Cc2ccc(cc2)c3cccc
    (c3)C(=O)O    		 3-[4-[[2,4-bis(azanyl)-6-ethyl-pyrimidin-5-yl]methyl]phenyl]benzoic acid
    38198 U87 1 C26 H34 Cl2 N8 O5 InChI=1S/C26H34Cl2N8O5/c2
    7-16-4-3-14-13(8-31-9-15(
    14)19(16)28)2-1-6-35(7-5-
    17(29)26(39)40)10-18-21(3
    7)22(38)25(41-18)36-12-34
    -20-23(30)32-11-33-24(20)
    36/h3-4,11-13,17-18,21-22
    ,25,31,37-38H,1-2,5-10,29
    H2,(H,39,40)(H2,30,32,33)
    /t13-,17-,18+,21+,22+,25+
    /m0/s1;
    LJUSEDZPCVZRMF-RYHYOYCJSA-N    		 c1cc(c(c2c1C(CNC2)CCCN(CCC(C(=O)O)N)CC3C
    (C(C(O3)n4cnc5c4ncnc5N)O)O)Cl)Cl; N[CH](
    CCN(CCC[CH]1CNCc2c(Cl)c(Cl)ccc12)C[CH]3O
    [CH]([CH](O)[CH]3O)n4cnc5c(N)ncnc45)C(O)
    =O; C(=O)(O)C(N)CCN(CCCC1c2c(CNC1)c(c(cc
    2)Cl)Cl)CC3C(C(C(O3)n5c4ncnc(c4nc5)N)O)O
    ; c1cc(c(c2c1[C@H](CNC2)CCCN(CC[C@@H](C(
    =O)O)N)C[C@@H]3[C@H]([C@H]([C@@H](O3)n4c
    nc5c4ncnc5N)O)O)Cl)Cl; N[C@@H](CCN(CCC[C
    @H]1CNCc2c(Cl)c(Cl)ccc12)C[C@H]3O[C@H]([
    C@H](O)[C@@H]3O)n4cnc5c(N)ncnc45)C(O)=O    		 5'-([(3S)-3-amino-3-carboxypropyl]{3-[(4R)-7,8-dichloro-1,2,3,4-tetrahydroisoquinolin-4-yl]propyl}amino)-5'-deoxyadenosine
    38199 U88
    CHEMBL4065457
    ZINC000012471766    		 11 C3 H2 N2 O2 S InChI=1S/C3H2N2O2S/c6-5(7
    )3-1-4-2-8-3/h1-2H;
    VVVCJCRUFSIVHI-UHFFFAOYSA-N    		 c1c(scn1)N(=O)=O; O=[N](=O)c1scnc1 5-nitro-1,3-thiazole;
    halicin
    38200 U89
    ZINC000040331395    		 2 C27 H38 N7 O12 P S InChI=1S/C27H38N7O12PS/c2
    8-23-18(25(40)33-27(29)32
    -23)4-3-12-34(21(36)15-48
    -14-20(35)30-11-1-2-13-46
    -47(43,44)45)17-7-5-16(6-
    8-17)24(39)31-19(26(41)42
    )9-10-22(37)38/h5-8,19H,1
    -4,9-15H2,(H,30,35)(H,31,
    39)(H,37,38)(H,41,42)(H2,
    43,44,45)(H5,28,29,32,33,
    40)/t19-/m0/s1;
    WIBNWPBCQGWSJV-IBGZPJMESA-N    		 c1cc(ccc1C(=O)NC(CCC(=O)O)C(=O)O)N(CCCC2
    =C(N=C(NC2=O)N)N)C(=O)CSCC(=O)NCCCCOP(=O
    )(O)O; NC1=NC(=C(CCCN(C(=O)CSCC(=O)NCCCC
    O[P](O)(O)=O)c2ccc(cc2)C(=O)N[C@@H](CCC(
    O)=O)C(O)=O)C(=O)N1)N; c1cc(ccc1C(=O)N[C
    @@H](CCC(=O)O)C(=O)O)N(CCCC2=C(N=C(NC2=O
    )N)N)C(=O)CSCC(=O)NCCCCOP(=O)(O)O; O=C1C
    (=C(N=C(N)N1)N)CCCN(c2ccc(C(=O)NC(C(=O)O
    )CCC(=O)O)cc2)C(=O)CSCC(=O)NCCCCOP(=O)(O
    )O; NC1=NC(=C(CCCN(C(=O)CSCC(=O)NCCCCO[P
    ](O)(O)=O)c2ccc(cc2)C(=O)N[CH](CCC(O)=O)
    C(O)=O)C(=O)N1)N    		 N-[4-[[3-(2,4-DIAMINO-1,6-DIHYDRO-6-OXO-4-PYRIMIDINYL)-PROPYL]-[2-((2-OXO-2-((4-PHOSPHORIBOXY)-BUTYL)-AMINO)-ETHYL)-THIO-ACETYL]-AMINO]BENZOYL]-1-GLUTAMIC ACID
    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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