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

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    [Click to hide 2D diagrams for ligand structures]
    # ID Count Chemical
    formula     		InChI;
    InChIKey     		SMILES Ligand
    Name
    43801
    Y4Y    		 8 C9 H8 N4 O4 InChI=1S/C9H8N4O4/c10-3-4
    -1-5-6(2-7(4)13(16)17)12-
    9(15)8(14)11-5/h1-2H,3,10
    H2,(H,11,14)(H,12,15);
    DWQWOEGFPYFGFJ-UHFFFAOYSA-N    		 c1c(c(cc2c1NC(=O)C(=O)N2)N(=O)=O)CN; NCc
    1cc2NC(=O)C(=O)Nc2cc1[N](=O)=O; O=N(=O)c
    1cc2NC(=O)C(=O)Nc2cc1CN    		 6-(aminomethyl)-7-nitro-1,4-dihydroquinoxaline-2,3-dione
    43802
    Y4Z    		 1 C21 H20 F3 N3 O2 InChI=1S/C21H20F3N3O2/c22
    -21(23,24)29-15-6-3-5-14(
    11-15)12-27-18-9-2-1-7-16
    (18)17-8-4-10-26(20(25)28
    )13-19(17)27/h1-3,5-7,9,1
    1H,4,8,10,12-13H2,(H2,25,
    28);
    CYKHJFXCGBYAND-UHFFFAOYSA-N    		 FC(F)(F)Oc1cccc(c1)Cn1c2ccccc2c2CCCN(Cc1
    2)C(N)=O; NC(=O)N1CCCc2c(C1)n(Cc3cccc(OC
    (F)(F)F)c3)c4ccccc24; c1ccc2c(c1)c3c(n2C
    c4cccc(c4)OC(F)(F)F)CN(CCC3)C(=O)N    		 10-{[3-(trifluoromethoxy)phenyl]methyl}-3,4,5,10-tetrahydroazepino[3,4-b]indole-2(1H)-carboxamide
    43803
    Y50
    CHEMBL3338195
    ZINC000205663719    		 4 C22 H23 N O4 InChI=1S/C22H23NO4/c1-22(
    2)12-11-16-19(25-3)10-7-1
    5(21(16)27-22)18(24)8-5-1
    4-6-9-20(26-4)17(23)13-14
    /h5-13H,23H2,1-4H3/b8-5+;
    IUIOXMRMRADSKI-VMPITWQZSA-N    		 COc1ccc(/C=C/C(=O)c2ccc(OC)c3C=CC(C)(C)O
    c23)cc1N; CC1(C=Cc2c(ccc(c2O1)C(=O)C=Cc3
    ccc(c(c3)N)OC)OC)C; COc1ccc(C=CC(=O)c2cc
    c(OC)c3C=CC(C)(C)Oc23)cc1N; CC1(C=Cc2c(c
    cc(c2O1)C(=O)/C=C/c3ccc(c(c3)N)OC)OC)C    		 E-3-(3-azanyl-4-methoxy-phenyl)-1-(5-methoxy-2,2-dimethyl-chromen-8-yl)prop-2-en-1-one
    43804
    Y51    		 2 C22 H35 N3 O8 S InChI=1S/C22H35N3O8S/c1-1
    2(2)7-17(25-22(29)33-11-1
    6-9-13-3-4-14(16)8-13)20(
    27)24-18(21(28)34(30,31)3
    2)10-15-5-6-23-19(15)26/h
    3-4,12-18,21,28H,5-11H2,1
    -2H3,(H,23,26)(H,24,27)(H
    ,25,29)(H,30,31,32)/t13-,
    14+,15-,16+,17-,18-,21+/m
    0/s1;
    WZJYVJHLXCYWFV-NFFJHMNLSA-N    		 CC(C)C[C@@H](C(=O)N[C@@H](C[C@@H]1CCNC1=
    O)C(O)S(=O)(=O)O)NC(=O)OC[C@H]2C[C@@H]3C
    [C@H]2C=C3; CC(C)C[CH](NC(=O)OC[CH]1C[CH
    ]2C[CH]1C=C2)C(=O)N[CH](C[CH]3CCNC3=O)[C
    H](O)[S](O)(=O)=O; CC(C)C[C@H](NC(=O)OC[
    C@H]1C[C@@H]2C[C@H]1C=C2)C(=O)N[C@@H](C[
    C@@H]3CCNC3=O)[C@H](O)[S](O)(=O)=O; CC(C
    )CC(C(=O)NC(CC1CCNC1=O)C(O)S(=O)(=O)O)NC
    (=O)OCC2CC3CC2C=C3    		 (1R,2S)-2-((S)-2-(((((1S,2S,4S)-bicyclo[2.2.1]hept-5-en-2-yl)methoxy)carbonyl)amino)-4-methylpentanamido)-1-hydroxy-3-((S)-2-oxopyrrolidin-3-yl)propane-1-sulfonic acid
    43805
    Y52
    ZINC000116142445    		 2 C20 H19 N O4 S2 InChI=1S/C20H19NO4S2/c1-2
    3-11-16(19(22)25-3)15-7-5
    -4-6-13(15)12-26-20-21-17
    -10-14(24-2)8-9-18(17)27-
    20/h4-11H,12H2,1-3H3/b16-
    11+;
    OMGAIUZPUSZZME-LFIBNONCSA-N    		 COC=C(c1ccccc1CSc2nc3cc(ccc3s2)OC)C(=O)O
    C; CO/C=C(\c1ccccc1CSc2nc3cc(ccc3s2)OC)/
    C(=O)OC; COC=C(C(=O)OC)c1ccccc1CSc2sc3cc
    c(OC)cc3n2; O=C(OC)\C(=C\OC)c1ccccc1CSc2
    nc3cc(OC)ccc3s2; CO/C=C(/C(=O)OC)c1ccccc
    1CSc2sc3ccc(OC)cc3n2    		 methyl (2E)-3-methoxy-2-(2-{[(5-methoxy-1,3-benzothiazol-2-yl)sulfanyl]methyl}phenyl)prop-2-enoate
    43806
    Y53    		 0 C22 H27 N5 O2 InChI=1S/C22H27N5O2/c1-21
    (2)10-16(11-22(3,4)27-21)
    29-20-8-7-18(25-26-20)17-
    6-5-14(9-19(17)28)15-12-2
    3-24-13-15/h5-9,12-13,16,
    27-28H,10-11H2,1-4H3,(H,2
    3,24);
    STWTUEAWRAIWJG-UHFFFAOYSA-N    		 CC1(CC(CC(N1)(C)C)Oc2ccc(nn2)c3ccc(cc3O)
    c4c[nH]nc4)C; CC1(C)CC(CC(C)(C)N1)Oc2ccc
    (nn2)c3ccc(cc3O)c4c[nH]nc4    		 Branaplam;
    5-(1~{H}-pyrazol-4-yl)-2-[6-(2,2,6,6-tetramethylpiperidin-4-yl)oxypyridazin-3-yl]phenol
    43807
    Y54
    CHEMBL5085054    		 2 C29 H36 N4 O2 S InChI=1S/C29H36N4O2S/c1-1
    8-6-7-23(33-24-15-30-16-2
    4)14-27(18)29(35)32-19(2)
    20-4-3-5-21(12-20)28-11-1
    0-26(36-28)17-31-22-8-9-2
    5(34)13-22/h3-7,10-12,14,
    19,22,24-25,30-31,33-34H,
    8-9,13,15-17H2,1-2H3,(H,3
    2,35)/t19-,22-,25+/m1/s1;
    IGVYCVBUHQMNRZ-QNIAMRLHSA-N    		 Cc1ccc(cc1C(=O)N[C@H](C)c2cccc(c2)c3ccc(
    s3)CN[C@@H]4CC[C@@H](C4)O)NC5CNC5; Cc1cc
    c(cc1C(=O)NC(C)c2cccc(c2)c3ccc(s3)CNC4CC
    C(C4)O)NC5CNC5; C[CH](NC(=O)c1cc(NC2CNC2
    )ccc1C)c3cccc(c3)c4sc(CN[CH]5CC[CH](O)C5
    )cc4; C[C@@H](NC(=O)c1cc(NC2CNC2)ccc1C)c
    3cccc(c3)c4sc(CN[C@@H]5CC[C@H](O)C5)cc4;
    CC(NC(c1cc(ccc1C)NC2CNC2)=O)c3cc(ccc3)c
    4sc(cc4)CNC5CCC(O)C5    		 5-[(azetidin-3-yl)amino]-N-[(1R)-1-{3-[5-({[(1R,3S)-3-hydroxycyclopentyl]amino}methyl)thiophen-2-yl]phenyl}ethyl]-2-methylbenzamide
    43808
    Y55
    CHEMBL1928097
    ZINC000073198131    		 2 C13 H9 N O4 InChI=1S/C13H9NO4/c15-12-
    7-8-3-4-9(11-2-1-5-18-11)
    6-10(8)13(16)14(12)17/h1-
    6,17H,7H2;
    FMBJYDTZYGCAIN-UHFFFAOYSA-N    		 N1(O)C(=O)c3c(CC1=O)ccc(c2occc2)c3; c1cc
    (oc1)c2ccc3c(c2)C(=O)N(C(=O)C3)O; ON1C(=
    O)Cc2ccc(cc2C1=O)c3occc3    		 7-(furan-2-yl)-2-hydroxyisoquinoline-1,3(2H,4H)-dione
    43809
    Y56    		 1 C34 H36 N8 O2 InChI=1S/C34H36N8O2/c1-40
    (2)20-8-12-30(43)36-26-15
    -13-25(14-16-26)33(44)41-
    22-18-27(23-41)37-34-35-1
    9-17-28(38-34)31-29-11-6-
    7-21-42(29)39-32(31)24-9-
    4-3-5-10-24/h3-7,9-11,13-
    17,19,21,27H,8,12,18,20,2
    2-23H2,1-2H3,(H,36,43)(H,
    35,37,38)/t27-/m0/s1;
    HDSKLOGUAXMLMX-MHZLTWQESA-N    		 CN(C)CCCC(=O)Nc1ccc(cc1)C(=O)N2CCC(C2)Nc
    3nccc(n3)c4c5ccccn5nc4c6ccccc6; CN(C)CCC
    C(=O)Nc1ccc(cc1)C(=O)N2CC[C@@H](C2)Nc3nc
    cc(n3)c4c5ccccn5nc4c6ccccc6; CN(C)CCCC(=
    O)Nc1ccc(cc1)C(=O)N2CC[CH](C2)Nc3nccc(n3
    )c4c5ccccn5nc4c6ccccc6; CN(C)CCCC(=O)Nc1
    ccc(cc1)C(=O)N1CCC(C1)Nc1nccc(n1)c1c2ccc
    cn2nc1c1ccccc1    		 4-(dimethylamino)-N-{4-[(3S)-3-({4-[(8R)-2-phenylpyrazolo[1,5-a]pyridin-3-yl]pyrimidin-2-yl}amino)pyrrolidine-1-carbonyl]phenyl}butanamide
    43810
    Y57    		 0 C17 H28 N2 O2 InChI=1S/C17H28N2O2/c1-14
    (2)19(12-7-6-10-16(18)17(
    20)21)13-11-15-8-4-3-5-9-
    15/h3-5,8-9,14,16H,6-7,10
    -13,18H2,1-2H3,(H,20,21)/
    t16-/m0/s1;
    XGCVHMMQJAIVRH-INIZCTEOSA-N    		 CC(C)N(CCCC[C@H](N)C(O)=O)CCc1ccccc1; CC
    (C)N(CCCC[C@@H](C(=O)O)N)CCc1ccccc1; C(C
    )(C)N(CCCCC(N)C(=O)O)CCc1ccccc1; CC(C)N(
    CCCCC(C(=O)O)N)CCc1ccccc1; CC(C)N(CCCC[C
    H](N)C(O)=O)CCc1ccccc1    		 N~6~-(2-phenylethyl)-N~6~-propan-2-yl-L-lysine
    43811
    Y58    		 1 C20 H27 N3 O9 S2 InChI=1S/C20H27N3O9S2/c24
    -7-10-14(26)13(23-6-12(21
    -22-23)33-9-4-2-1-3-5-9)1
    6(28)19(31-10)34-20-18(30
    )17(29)15(27)11(8-25)32-2
    0/h1-6,10-11,13-20,24-30H
    ,7-8H2/t10-,11-,13+,14+,1
    5-,16-,17+,18-,19+,20+/m1
    /s1;
    ROQDROPGJRNKKP-VTOAZQAJSA-N    		 OC[CH]1O[CH](S[CH]2O[CH](CO)[CH](O)[CH](
    [CH]2O)n3cc(Sc4ccccc4)nn3)[CH](O)[CH](O)
    [CH]1O; c1ccc(cc1)Sc2cn(nn2)[C@H]3[C@H](
    [C@H](O[C@H]([C@@H]3O)S[C@H]4[C@@H]([C@H
    ]([C@@H]([C@H](O4)CO)O)O)O)CO)O; c1ccc(c
    c1)Sc2cn(nn2)C3C(C(OC(C3O)SC4C(C(C(C(O4)
    CO)O)O)O)CO)O; OC[C@H]1O[C@@H](S[C@@H]2O
    [C@H](CO)[C@H](O)[C@@H]([C@H]2O)n3cc(Sc4
    ccccc4)nn3)[C@H](O)[C@@H](O)[C@@H]1O    		 (2~{R},3~{S},4~{S},5~{R},6~{S})-2-(hydroxymethyl)-6-[(2~{S},3~{R},4~{S},5~{R},6~{R})-6-(hydroxymethyl)-3,5-bis(oxidanyl)-4-(4-phenylsulfanyl-1,2,3-triazol-1-yl)oxan-2-yl]sulfanyl-oxane-3,4,5-triol
    43812
    Y59    		 0 C22 H24 N7 O InChI=1S/C22H24N7O/c1-14-
    9-18(26-29-11-15(2)24-21(
    14)29)17-10-20(30)28-12-1
    6(3-4-19(28)25-17)27-8-7-
    23-22(13-27)5-6-22/h3-4,9
    -12,23H,5-8,13H2,1-2H3,(H
    ,25,30);
    WUBACWPUEMOWBL-UHFFFAOYSA-N    		 Cc1cc(nn2c1nc(c2)C)C3=CC(=O)[N]4=C(N3)C=
    CC(=C4)N5CCNC6(C5)CC6; Cc1cn2nc(cc(C)c2n
    1)C3=CC(=O)[n]4cc(ccc4N3)N5CCNC6(CC6)C5    		 7-(4,7-diazaspiro[2.5]octan-7-yl)-2-(2,8-dimethylimidazo[1,2-b]pyridazin-6-yl)-1~{H}-pyrido[1,2-a]pyrimidin-4-one
    43813
    Y5B    		 1 C28 H21 F6 N O3 S InChI=1S/C28H21F6NO3S/c29
    -27(30,31)26(36,28(32,33)
    34)23-15-17-24(18-16-23)3
    5(39(37,38)25-9-5-2-6-10-
    25)19-20-11-13-22(14-12-2
    0)21-7-3-1-4-8-21/h1-18,3
    6H,19H2;
    QNAWYCWKQPMYME-UHFFFAOYSA-N    		 OC(c1ccc(cc1)N(Cc2ccc(cc2)c3ccccc3)[S](=
    O)(=O)c4ccccc4)(C(F)(F)F)C(F)(F)F; O=S(=
    O)(N(Cc1ccc(cc1)c1ccccc1)c1ccc(cc1)C(O)(
    C(F)(F)F)C(F)(F)F)c1ccccc1; c1ccc(cc1)c2
    ccc(cc2)CN(c3ccc(cc3)C(C(F)(F)F)(C(F)(F)
    F)O)S(=O)(=O)c4ccccc4    		 N-[([1,1'-biphenyl]-4-yl)methyl]-N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]benzenesulfonamide
    43814
    Y5C    		 2 C17 H17 F N4 O3 InChI=1S/C17H17FN4O3/c18-
    12-9-10(4-5-11(12)16(24)2
    5)3-1-2-7-22-8-6-13-14(22
    )15(23)21-17(19)20-13/h4-
    6,8-9H,1-3,7H2,(H,24,25)(
    H3,19,20,21,23);
    MKEZEFIAXUENAX-UHFFFAOYSA-N    		 NC1=Nc2ccn(CCCCc3ccc(C(O)=O)c(F)c3)c2C(=
    O)N1; c1cc(c(cc1CCCCn2ccc3c2C(=O)NC(=N3)
    N)F)C(=O)O; O=C(O)c1ccc(cc1F)CCCCn1ccc2N
    =C(N)NC(=O)c21    		 4-[4-(2-amino-4-oxo-3,4-dihydro-5H-pyrrolo[3,2-d]pyrimidin-5-yl)butyl]-2-fluorobenzoic acid
    43815
    Y5D    		 1 C28 H32 F N9 O2 S InChI=1S/C28H32FN9O2S/c1-
    3-41(39,40)37-17-28(18-37
    ,9-10-30)38-16-20(15-32-3
    8)25-23-6-11-31-26(23)35-
    27(34-25)33-21-4-5-22(24(
    29)14-21)19-7-12-36(2)13-
    8-19/h4-6,11,14-16,19H,3,
    7-9,12-13,17-18H2,1-2H3,(
    H2,31,33,34,35);
    KODVAIZRONHLFN-UHFFFAOYSA-N    		 CCS(=O)(=O)N1CC(C1)(CC#N)n2cc(cn2)c3c4cc
    [nH]c4nc(n3)Nc5ccc(c(c5)F)C6CCN(CC6)C; C
    C[S](=O)(=O)N1CC(CC#N)(C1)n2cc(cn2)c3nc(
    Nc4ccc(C5CCN(C)CC5)c(F)c4)nc6[nH]ccc36;
    c5c(c4c1c(ncc1)nc(Nc3ccc(C2CCN(C)CC2)c(c
    3)F)n4)cnn5C6(CN(C6)S(CC)(=O)=O)CC#N    		 {1-(ethylsulfonyl)-3-[4-(2-{[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]amino}-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrazol-1-yl]azetidin-3-yl}acetonitrile
    43816
    Y5E    		 1 C17 H23 N3 O InChI=1S/C17H23N3O/c1-19(
    2)12-13-20(17-6-4-5-11-18
    -17)14-15-7-9-16(21-3)10-
    8-15/h4-11H,12-14H2,1-3H3;
    YECBIJXISLIIDS-UHFFFAOYSA-N    		 COc1ccc(CN(CCN(C)C)c2ccccn2)cc1; CN(C)CC
    N(Cc1ccc(cc1)OC)c2ccccn2    		 mepyramine;
    ~{N}'-[(4-methoxyphenyl)methyl]-~{N},~{N}-dimethyl-~{N}'-pyridin-2-yl-ethane-1,2-diamine
    43817
    Y5F    		 1 C13 H7 Cl N4 O3 InChI=1S/C13H7ClN4O3/c14-
    12-2-1-10(18(20)21)4-11(1
    2)13(19)17-9-3-8(5-15)6-1
    6-7-9/h1-4,6-7H,(H,17,19);
    QDJGFGPMRNZDNJ-UHFFFAOYSA-N    		 [O-][N+](=O)c1ccc(Cl)c(c1)C(=O)Nc2cncc(c
    2)C#N; O=C(Nc1cc(cnc1)C#N)c1cc(ccc1Cl)[N
    +]([O-])=O; c1cc(c(cc1[N+](=O)[O-])C(=O)
    Nc2cc(cnc2)C#N)Cl    		 2-chloro-N-(5-cyanopyridin-3-yl)-5-nitrobenzamide
    43818
    Y5G    		 1 C28 H33 N9 O2 S InChI=1S/C28H33N9O2S/c1-3
    -40(38,39)36-18-28(19-36,
    11-12-29)37-17-22(16-31-3
    7)25-24-8-13-30-26(24)34-
    27(33-25)32-23-6-4-20(5-7
    -23)21-9-14-35(2)15-10-21
    /h4-8,13,16-17,21H,3,9-11
    ,14-15,18-19H2,1-2H3,(H2,
    30,32,33,34);
    VEXRNZJDEGTDGD-UHFFFAOYSA-N    		 CCS(=O)(=O)N1CC(C1)(CC#N)n2cc(cn2)c3c4cc
    [nH]c4nc(n3)Nc5ccc(cc5)C6CCN(CC6)C; CC[S
    ](=O)(=O)N1CC(CC#N)(C1)n2cc(cn2)c3nc(Nc4
    ccc(cc4)C5CCN(C)CC5)nc6[nH]ccc36; c5c(c3
    c4c(nc(Nc2ccc(C1CCN(C)CC1)cc2)n3)ncc4)cn
    n5C6(CN(C6)S(CC)(=O)=O)CC#N    		 {1-(ethylsulfonyl)-3-[4-(2-{[4-(1-methylpiperidin-4-yl)phenyl]amino}-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrazol-1-yl]azetidin-3-yl}acetonitrile
    43819
    Y5H
    CHEMBL4294106
    ZINC000082874039    		 1 C22 H28 Cl N4 O3 S InChI=1S/C22H28ClN4O3S/c1
    -27(2,3)11-5-10-26-21(28)
    17-14-6-4-9-25(14)19(18(1
    7)22(26)29)13-12-30-20(24
    -13)15-7-8-16(23)31-15/h7
    -8,12,14,17-19H,4-6,9-11H
    2,1-3H3/q+1/t14-,17-,18-,
    19-/m0/s1;
    JCNHSXPHCSYYCR-QZHFEQFPSA-N    		 C[N+](C)(C)CCCN1C(=O)[C@H]2[C@@H]3CCC[N@
    @]3[C@H]([C@H]2C1=O)c4coc(n4)c5ccc(s5)Cl
    ; C[N+](C)(C)CCCN1C(=O)C2C3CCCN3C(C2C1=O
    )c4coc(n4)c5ccc(s5)Cl; C[N+](C)(C)CCCN1C
    (=O)[C@H]2[C@@H]3CCCN3[C@H]([C@H]2C1=O)c
    4coc(n4)c5sc(Cl)cc5; C[N+](C)(C)CCCN1C(=
    O)[CH]2[CH]3CCCN3[CH]([CH]2C1=O)c4coc(n4
    )c5sc(Cl)cc5    		 3-[(3AS,4R,5S,8AS,8BR)-4-[2-(5-CHLOROTHIOPHEN-2-YL)-1,3-OXAZOL-4-YL]-1,3-DIOXO-4,6,7,8,8A,8B-HEXAHYDRO-3AH-PYRROLO[3,4-A]PYRROLIZIN-2-YL]PROPYL-TRIMETHYL-AZANIUM
    43820
    Y5I    		 1 C21 H20 F2 N2 O4 S InChI=1S/C21H20F2N2O4S/c1
    -13-24-25-21(30-13)15-4-7
    -19(18(23)11-15)29-10-2-9
    -28-16-6-3-14(17(22)12-16
    )5-8-20(26)27/h3-4,6-7,11
    -12H,2,5,8-10H2,1H3,(H,26
    ,27);
    GKRRPRIZEADZRR-UHFFFAOYSA-N    		 Cc1nnc(s1)c2ccc(c(c2)F)OCCCOc3ccc(c(c3)F
    )CCC(=O)O; Cc1sc(nn1)c2ccc(OCCCOc3ccc(CC
    C(O)=O)c(F)c3)c(F)c2    		 3-[2-fluoranyl-4-[3-[2-fluoranyl-4-(5-methyl-1,3,4-thiadiazol-2-yl)phenoxy]propoxy]phenyl]propanoic acid
    43821
    Y5J
    CHEMBL4876166    		 2 C15 H11 Cl N4 O3 InChI=1S/C15H11ClN4O3/c1-
    22-8-2-3-11-10(6-8)17-12(
    21)7-20(11)14-13-9(4-5-23
    -13)18-15(16)19-14/h2-6H,
    7H2,1H3,(H,17,21);
    CIWSQRPJOUYPNZ-UHFFFAOYSA-N    		 COc1ccc2c(c1)NC(=O)CN2c3c4c(cco4)nc(n3)C
    l; c1(Cl)nc4c(c(n1)N3c2ccc(cc2NC(=O)C3)O
    C)occ4; COc1ccc2N(CC(=O)Nc2c1)c3nc(Cl)nc
    4ccoc34    		 4-(2-chlorofuro[3,2-d]pyrimidin-4-yl)-7-methoxy-3,4-dihydroquinoxalin-2(1H)-one
    43822
    Y5L
    CHEMBL4879163    		 2 C16 H15 Cl N4 O2 InChI=1S/C16H15ClN4O2/c1-
    23-9-5-6-13-12(7-9)18-14(
    22)8-21(13)15-10-3-2-4-11
    (10)19-16(17)20-15/h5-7H,
    2-4,8H2,1H3,(H,18,22);
    JFFNCFQJSOVJEN-UHFFFAOYSA-N    		 COc1ccc2N(CC(=O)Nc2c1)c3nc(Cl)nc4CCCc34;
    COc1ccc2c(c1)NC(=O)CN2c3c4c(nc(n3)Cl)CC
    C4; c1(Cl)nc4c(c(n1)N3c2ccc(cc2NC(=O)C3)
    OC)CCC4    		 4-(2-chloro-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)-7-methoxy-3,4-dihydroquinoxalin-2(1H)-one
    43823
    Y5M
    CHEMBL4855608    		 2 C17 H18 N4 O2 InChI=1S/C17H18N4O2/c1-10
    -18-13-5-3-4-12(13)17(19-
    10)21-9-16(22)20-14-8-11(
    23-2)6-7-15(14)21/h6-8H,3
    -5,9H2,1-2H3,(H,20,22);
    UEPKZTFWZFQXML-UHFFFAOYSA-N    		 Cc1nc2c(c(n1)N3CC(=O)Nc4c3ccc(c4)OC)CCC2
    ; Cc1nc4c(c(n1)N3c2ccc(cc2NC(C3)=O)OC)CC
    C4; COc1ccc2N(CC(=O)Nc2c1)c3nc(C)nc4CCCc
    34    		 7-methoxy-4-(2-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)-3,4-dihydroquinoxalin-2(1H)-one
    43824
    Y5N    		 16 C19 H16 Cl2 N2 InChI=1S/C19H16Cl2N2/c20-
    16-7-4-8-17(12-16)23-18(1
    1-14-5-2-1-3-6-14)15-9-10
    -19(21)22-13-15/h1-10,12-
    13,18,23H,11H2/t18-/m0/s1;
    FPQMXEJXTNDYME-SFHVURJKSA-N    		 c1ccc(cc1)CC(c2ccc(nc2)Cl)Nc3cccc(c3)Cl;
    Clc1cccc(N[CH](Cc2ccccc2)c3ccc(Cl)nc3)c
    1; Clc1cccc(N[C@@H](Cc2ccccc2)c3ccc(Cl)n
    c3)c1; c1ccc(cc1)C[C@@H](c2ccc(nc2)Cl)Nc
    3cccc(c3)Cl    		 3-chloranyl-~{N}-[(1~{S})-1-(6-chloranylpyridin-3-yl)-2-phenyl-ethyl]aniline
    43825
    Y5O    		 1 C13 H7 Cl N4 O3 InChI=1S/C13H7ClN4O3/c14-
    12-4-3-10(18(20)21)5-11(1
    2)13(19)17-9-2-1-8(6-15)1
    6-7-9/h1-5,7H,(H,17,19);
    GGFOYRUYCGALNH-UHFFFAOYSA-N    		 [O-][N+](=O)c1ccc(Cl)c(c1)C(=O)Nc2ccc(nc
    2)C#N; N#Cc1ccc(NC(=O)c2cc(ccc2Cl)[N+]([
    O-])=O)cn1; c1cc(c(cc1[N+](=O)[O-])C(=O)
    Nc2ccc(nc2)C#N)Cl    		 2-chloro-N-(6-cyanopyridin-3-yl)-5-nitrobenzamide
    43826
    Y5P
    ZINC000263621338    		 0 C9 H15 N2 O7 P InChI=1S/C9H15N2O7P/c12-7
    -6(4-17-19(14,15)16)18-9(
    8(7)13)11-3-1-2-10-5-11/h
    1,3,5-9,12-13H,2,4H2,(H2,
    14,15,16)/t6-,7-,8-,9-/m1
    /s1;
    ZGXCQKJYIKURPN-FNCVBFRFSA-N    		 C1C=CN(C=N1)C2C(C(C(O2)COP(=O)(O)O)O)O;
    C1C=CN(C=N1)[C@H]2[C@@H]([C@@H]([C@H](O2
    )COP(=O)(O)O)O)O; O[CH]1[CH](O)[CH](O[CH
    ]1CO[P](O)(O)=O)N2C=CCN=C2; O=P(O)(O)OCC
    2OC(N1C=NCC=C1)C(O)C2O; O[C@H]1[C@@H](O)
    [C@@H](O[C@@H]1CO[P](O)(O)=O)N2C=CCN=C2    		 1-(5-O-phosphono-beta-D-ribofuranosyl)-1,4-dihydropyrimidine;
    PYRIMIDINE RIBOSIDE-5'-MONOPHOSPHATE
    43827
    Y5Q    		 1 C48 H61 Cl2 N9 O9 S2 InChI=1S/C48H61Cl2N9O9S2/
    c1-7-32-24-57(46(63)40-10
    -8-9-39(32)59(40)70(65,66
    )37-20-34(49)19-35(50)21-
    37)30(3)38-26-56(55-54-38
    )15-16-67-17-18-68-27-42(
    61)53-44(48(4,5)6)47(64)5
    8-25-36(60)22-41(58)45(62
    )51-23-31-11-13-33(14-12-
    31)43-29(2)52-28-69-43/h7
    ,11-14,19-21,26,28,30,32,
    36,39-41,44,60H,1,8-10,15
    -18,22-25,27H2,2-6H3,(H,5
    1,62)(H,53,61)/t30-,32-,3
    6+,39+,40-,41-,44+/m0/s1;
    MFMLZZDFONRVIU-SNTVEAOZSA-N    		 C[CH](N1C[CH](C=C)[CH]2CCC[CH](N2[S](=O)
    (=O)c3cc(Cl)cc(Cl)c3)C1=O)c4cn(CCOCCOCC(
    =O)N[CH](C(=O)N5C[CH](O)C[CH]5C(=O)NCc6c
    cc(cc6)c7scnc7C)C(C)(C)C)nn4; Cc1c(scn1)
    c2ccc(cc2)CNC(=O)[C@@H]3C[C@H](CN3C(=O)[
    C@H](C(C)(C)C)NC(=O)COCCOCCn4cc(nn4)[C@H
    ](C)N5C[C@@H]([C@H]6CCC[C@@H](C5=O)N6S(=
    O)(=O)c7cc(cc(c7)Cl)Cl)C=C)O; C[C@H](N1C
    [C@H](C=C)[C@H]2CCC[C@H](N2[S](=O)(=O)c3
    cc(Cl)cc(Cl)c3)C1=O)c4cn(CCOCCOCC(=O)N[C
    @H](C(=O)N5C[C@H](O)C[C@H]5C(=O)NCc6ccc(
    cc6)c7scnc7C)C(C)(C)C)nn4; Cc1c(scn1)c2c
    cc(cc2)CNC(=O)C3CC(CN3C(=O)C(C(C)(C)C)NC
    (=O)COCCOCCn4cc(nn4)C(C)N5CC(C6CCCC(C5=O
    )N6S(=O)(=O)c7cc(cc(c7)Cl)Cl)C=C)O    		 (2~{S},4~{R})-1-[(2~{S})-2-[2-[2-[2-[4-[(1~{S})-1-[(1~{S},5~{S},6~{R})-10-[3,5-bis(chloranyl)phenyl]sulfonyl-5-ethenyl-2-oxidanylidene-3,10-diazabicyclo[4.3.1]decan-3-yl]ethyl]-1,2,3-triazol-1-yl]ethoxy]ethoxy]ethanoylamino]-3,3-dimethyl-butanoyl]-~{N}-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-oxidanyl-pyrrolidine-2-carboxamide
    43828
    Y5R    		 1 C19 H19 Cl N2 InChI=1S/C19H19ClN2/c20-1
    6-5-6-17-15(12-16)4-3-14-
    2-1-9-22-19(14)18(17)13-7
    -10-21-11-8-13/h1-2,5-6,9
    ,12,21H,3-4,7-8,10-11H2;
    JAUOIFJMECXRGI-UHFFFAOYSA-N    		 c1cc2c(nc1)C(=C3CCNCC3)c4ccc(cc4CC2)Cl;
    Clc1ccc2c(CCc3cccnc3C2=C4CCNCC4)c1    		 desloratadine;
    13-chloranyl-2-piperidin-4-ylidene-4-azatricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3(8),4,6,12,14-hexaene
    43829
    Y5S    		 2 C24 H41 N3 O8 S InChI=1S/C24H41N3O8S/c1-1
    4(2)8-19(27-24(31)35-13-1
    7-10-15-4-3-5-16(9-15)11-
    17)22(29)26-20(23(30)36(3
    2,33)34)12-18-6-7-25-21(1
    8)28/h14-20,23,30H,3-13H2
    ,1-2H3,(H,25,28)(H,26,29)
    (H,27,31)(H,32,33,34)/t15
    -,16+,17-,18-,19-,20-,23-
    /m0/s1;
    PGYROSRJIVXTOE-LZHMTVEHSA-N    		 CC(CC(C(=O)NC(C(O)S(=O)(=O)O)CC1CCNC1=O)
    NC(OCC3CC2CCCC(C2)C3)=O)C; CC(C)C[C@H](N
    C(=O)OC[C@H]1C[C@H]2CCC[C@H](C2)C1)C(=O)
    N[C@@H](C[C@@H]3CCNC3=O)[C@@H](O)[S](O)(
    =O)=O; CC(C)CC(C(=O)NC(CC1CCNC1=O)C(O)S(
    =O)(=O)O)NC(=O)OCC2CC3CCCC(C3)C2; CC(C)C
    [CH](NC(=O)OC[CH]1C[CH]2CCC[CH](C2)C1)C(
    =O)N[CH](C[CH]3CCNC3=O)[CH](O)[S](O)(=O)
    =O; CC(C)C[C@@H](C(=O)N[C@@H](C[C@@H]1CC
    NC1=O)[C@@H](O)S(=O)(=O)O)NC(=O)OCC2C[C@
    @H]3CCC[C@@H](C3)C2    		 (1S,2S)-2-((S)-2-(((((1R,3s,5S)-bicyclo[3.3.1]nonan-3-yl)methoxy)carbonyl)amino)-4-methylpentanamido)-1-hydroxy-3-((S)-2-oxopyrrolidin-3-yl)propane-1-sulfonic acid
    43830
    Y5T    		 1 C13 H10 Cl N3 O3 InChI=1S/C13H10ClN3O3/c1-
    8-6-9(4-5-15-8)16-13(18)1
    1-7-10(17(19)20)2-3-12(11
    )14/h2-7H,1H3,(H,15,16,18
    );
    SQONBECQQLGCLE-UHFFFAOYSA-N    		 Cc1cc(NC(=O)c2cc(ccc2Cl)[N+]([O-])=O)ccn
    1; Cc1cc(ccn1)NC(=O)c2cc(ccc2Cl)[N+](=O)
    [O-]    		 2-chloro-N-(2-methylpyridin-4-yl)-5-nitrobenzamide
    43831
    Y5U    		 0 C20 H16 N8 Se InChI=1S/C20H16N8Se/c21-1
    7(22)9-1-3-11-13(7-9)27-1
    9(25-11)15-5-6-16(29-15)2
    0-26-12-4-2-10(18(23)24)8
    -14(12)28-20/h1-8H,(H3,21
    ,22)(H3,23,24)(H,25,27)(H
    ,26,28);
    NXECULIQZLOKFU-UHFFFAOYSA-N    		 N=C(N)c1ccc2nc([NH]c2c1)c1ccc([se]1)c1[N
    H]c2cc(ccc2n1)C(=N)N; c1cc2c(cc1C(=N)N)[
    nH]c(n2)c3ccc([se]3)c4[nH]c5cc(ccc5n4)C(
    =N)N; [H]/N=C(\N)/c1cc2[nH]c(nc2cc1)c3[s
    e]c(cc3)c4nc5c([nH]4)cc(cc5)/C(=N\[H])/N
    ; NC(=N)c1ccc2nc([nH]c2c1)c3[se]c(cc3)c4
    [nH]c5cc(ccc5n4)C(N)=N    		 (2M,2'M)-2,2'-(selenophene-2,5-diyl)di(1H-benzimidazole-6-carboximidamide)
    43832
    Y5V    		 2 C21 H21 N3 O5 InChI=1S/C21H21N3O5/c1-12
    -5-3-4-6-14(12)19-23-17(1
    8(26)21(28)24-19)20(27)22
    -10-9-13-7-8-15(25)16(11-
    13)29-2/h3-8,11,25-26H,9-
    10H2,1-2H3,(H,22,27)(H,23
    ,24,28);
    KEGVYPYJMJWBAI-UHFFFAOYSA-N    		 Cc1ccccc1C2=NC(=C(C(=O)N2)O)C(=O)NCCc3cc
    c(c(c3)OC)O; COc1cc(CCNC(=O)C2=C(O)C(=O)
    NC(=N2)c3ccccc3C)ccc1O; c1ccc(c(c1)C2=NC
    (=C(C(N2)=O)O)C(NCCc3cc(c(cc3)O)OC)=O)C    		 5-hydroxy-N-[2-(4-hydroxy-3-methoxyphenyl)ethyl]-2-(2-methylphenyl)-6-oxo-1,6-dihydropyrimidine-4-carboxamide
    43833
    Y5X    		 1 C12 H7 Cl F N3 O3 InChI=1S/C12H7ClFN3O3/c13
    -11-2-1-9(17(19)20)4-10(1
    1)12(18)16-8-3-7(14)5-15-
    6-8/h1-6H,(H,16,18);
    YYVSYARVIWSRBD-UHFFFAOYSA-N    		 c1cc(c(cc1[N+](=O)[O-])C(=O)Nc2cc(cnc2)F
    )Cl; O=C(Nc1cc(F)cnc1)c1cc(ccc1Cl)[N+]([
    O-])=O; [O-][N+](=O)c1ccc(Cl)c(c1)C(=O)N
    c2cncc(F)c2    		 2-chloro-N-(5-fluoropyridin-3-yl)-5-nitrobenzamide
    43834
    Y5Y
    CHEMBL4853960    		 1 C20 H24 N8 O InChI=1S/C20H24N8O/c1-3-2
    8-18(14-8-21-12(2)22-9-14
    )26-16-17(23-11-24-19(16)
    28)25-15-6-7-27(10-15)20(
    29)13-4-5-13/h8-9,11,13,1
    5H,3-7,10H2,1-2H3,(H,23,2
    4,25)/t15-/m0/s1;
    DADGJAZOHPBTCZ-HNNXBMFYSA-N    		 CCn1c2c(c(ncn2)N[C@H]3CCN(C3)C(=O)C4CC4)
    nc1c5cnc(nc5)C; CCn1c2c(c(ncn2)NC3CCN(C3
    )C(=O)C4CC4)nc1c5cnc(nc5)C; CCn1c2ncnc(N
    [CH]3CCN(C3)C(=O)C4CC4)c2nc1c5cnc(C)nc5;
    CCn1c2ncnc(N[C@H]3CCN(C3)C(=O)C4CC4)c2n
    c1c5cnc(C)nc5; CCn4c(nc1c4ncnc1NC3CCN(C(
    C2CC2)=O)C3)c5cnc(nc5)C    		 cyclopropyl[(3S)-3-{[9-ethyl-8-(2-methylpyrimidin-5-yl)-9H-purin-6-yl]amino}pyrrolidin-1-yl]methanone
    43835
    Y5Z    		 2 C27 H31 F N6 O9 InChI=1S/C27H31FN6O9/c28-
    16-13-14(3-1-2-11-34-12-1
    0-17-22(34)24(39)33-27(29
    )32-17)4-5-15(16)23(38)31
    -19(26(42)43)6-8-20(35)30
    -18(25(40)41)7-9-21(36)37
    /h4-5,10,12-13,18-19H,1-3
    ,6-9,11H2,(H,30,35)(H,31,
    38)(H,36,37)(H,40,41)(H,4
    2,43)(H3,29,32,33,39)/t18
    -,19-/m0/s1;
    HMMICCIWWRSKPK-OALUTQOASA-N    		 NC1=Nc2ccn(CCCCc3ccc(c(F)c3)C(=O)N[CH](C
    CC(=O)N[CH](CCC(O)=O)C(O)=O)C(O)=O)c2C(=
    O)N1; O=C(O)C(CCC(=O)O)NC(=O)CCC(NC(=O)c
    1ccc(cc1F)CCCCn1ccc2N=C(N)NC(=O)c21)C(=O
    )O; c1cc(c(cc1CCCCn2ccc3c2C(=O)NC(=N3)N)
    F)C(=O)NC(CCC(=O)NC(CCC(=O)O)C(=O)O)C(=O
    )O; c1cc(c(cc1CCCCn2ccc3c2C(=O)NC(=N3)N)
    F)C(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)O)C
    (=O)O)C(=O)O; NC1=Nc2ccn(CCCCc3ccc(c(F)c
    3)C(=O)N[C@@H](CCC(=O)N[C@@H](CCC(O)=O)C
    (O)=O)C(O)=O)c2C(=O)N1    		 N-{4-[4-(2-amino-4-oxo-3,4-dihydro-5H-pyrrolo[3,2-d]pyrimidin-5-yl)butyl]-2-fluorobenzoyl}-L-gamma-glutamyl-L-glutamic acid
    43836
    Y60    		 1 C13 H18 Cl N O InChI=1S/C13H18ClNO/c1-9(
    15-13(2,3)4)12(16)10-6-5-
    7-11(14)8-10/h5-9,15H,1-4
    H3/t9-/m1/s1;
    SNPPWIUOZRMYNY-SECBINFHSA-N    		 C[CH](NC(C)(C)C)C(=O)c1cccc(Cl)c1; C[C@@
    H](NC(C)(C)C)C(=O)c1cccc(Cl)c1; CC(C(=O)
    c1cccc(c1)Cl)NC(C)(C)C; C[C@H](C(=O)c1cc
    cc(c1)Cl)NC(C)(C)C    		 (2~{R})-2-(~{tert}-butylamino)-1-(3-chlorophenyl)propan-1-one
    43837
    Y61
    CHEMBL5085659    		 2 C26 H30 N4 O2 S InChI=1S/C26H30N4O2S/c1-1
    6-7-8-21(30-22-13-27-14-2
    2)12-24(16)26(32)29-17(2)
    19-5-4-6-20(11-19)25-10-9
    -23(33-25)15-28-18(3)31/h
    4-12,17,22,27,30H,13-15H2
    ,1-3H3,(H,28,31)(H,29,32)
    /t17-/m1/s1;
    XOTUFJPCITWJHW-QGZVFWFLSA-N    		 Cc1ccc(cc1C(=O)NC(C)c2cccc(c2)c3ccc(s3)C
    NC(=O)C)NC4CNC4; C[CH](NC(=O)c1cc(NC2CNC
    2)ccc1C)c3cccc(c3)c4sc(CNC(C)=O)cc4; Cc1
    ccc(cc1C(=O)N[C@H](C)c2cccc(c2)c3ccc(s3)
    CNC(=O)C)NC4CNC4; C[C@@H](NC(=O)c1cc(NC2
    CNC2)ccc1C)c3cccc(c3)c4sc(CNC(C)=O)cc4;
    N(C(c1cc(ccc1C)NC2CNC2)=O)C(c3cc(ccc3)c4
    sc(cc4)CNC(C)=O)C    		 N-[(1R)-1-(3-{5-[(acetylamino)methyl]thiophen-2-yl}phenyl)ethyl]-5-[(azetidin-3-yl)amino]-2-methylbenzamide
    43838
    Y62    		 1 C13 H7 Cl N4 O3 InChI=1S/C13H7ClN4O3/c14-
    11-3-2-9(18(20)21)5-10(11
    )13(19)17-12-4-1-8(6-15)7
    -16-12/h1-5,7H,(H,16,17,1
    9);
    WLQNMMZWQLFUOW-UHFFFAOYSA-N    		 O=C(Nc1ccc(cn1)C#N)c1cc(ccc1Cl)[N+]([O-]
    )=O; c1cc(c(cc1[N+](=O)[O-])C(=O)Nc2ccc(
    cn2)C#N)Cl; [O-][N+](=O)c1ccc(Cl)c(c1)C(
    =O)Nc2ccc(cn2)C#N    		 2-chloro-N-(5-cyanopyridin-2-yl)-5-nitrobenzamide
    43839
    Y63    		 2 C37 H37 F N6 O4 InChI=1S/C37H37FN6O4/c1-2
    -23-7-3-8-24-9-4-10-27(31
    (23)24)33-32(38)34-28(19-
    39-33)35(41-36(40-34)48-2
    2-37-15-5-17-43(37)18-6-1
    6-37)42-20-25-11-12-26(21
    -42)44(25)29(45)13-14-30(
    46)47/h1,3-4,7-10,19,25-2
    6H,5-6,11-18,20-22H2,(H,4
    6,47)/t25-,26+;
    GUVKCXDNOZPYFC-WMPKNSHKSA-N    		 OC(=O)CCC(=O)N1[CH]2CC[CH]1CN(C2)c3nc(OC
    C45CCCN4CCC5)nc6c(F)c(ncc36)c7cccc8cccc(
    C#C)c78; C#Cc1cccc2c1c(ccc2)c3c(c4c(cn3)
    c(nc(n4)OCC56CCCN5CCC6)N7C[C@H]8CC[C@@H]
    (C7)N8C(=O)CCC(=O)O)F; OC(=O)CCC(=O)N1[C
    @@H]2CC[C@H]1CN(C2)c3nc(OCC45CCCN4CCC5)n
    c6c(F)c(ncc36)c7cccc8cccc(C#C)c78; C#Cc1
    cccc2c1c(ccc2)c3c(c4c(cn3)c(nc(n4)OCC56C
    CCN5CCC6)N7CC8CCC(C7)N8C(=O)CCC(=O)O)F;
    O=C(O)CCC(=O)N1C2CCC1CN(C2)c1nc(nc2c(F)c
    (ncc21)c1cccc2cccc(C#C)c21)OCC12CCCN2CCC
    1    		 4-{(1R,5S)-3-[(7P)-7-(8-ethynylnaphthalen-1-yl)-8-fluoro-2-{[(4s,7as)-tetrahydro-1H-pyrrolizin-7a(5H)-yl]methoxy}pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl}-4-oxobutanoic acid
    43840
    Y64    		 2 C24 H39 N3 O8 S InChI=1S/C24H39N3O8S/c1-1
    4(2)8-19(27-24(31)35-13-1
    7-10-15-4-3-5-16(9-15)11-
    17)22(29)26-20(23(30)36(3
    2,33)34)12-18-6-7-25-21(1
    8)28/h3-4,14-20,23,30H,5-
    13H2,1-2H3,(H,25,28)(H,26
    ,29)(H,27,31)(H,32,33,34)
    /t15-,16+,17-,18-,19-,20-
    ,23-/m0/s1;
    ZIWRGXZFSGDQST-LZHMTVEHSA-N    		 CC(C)C[CH](NC(=O)OC[CH]1C[CH]2CC=C[CH](C
    1)C2)C(=O)N[CH](C[CH]3CCNC3=O)[CH](O)[S]
    (O)(=O)=O; CC(C)C[C@H](NC(=O)OC[C@@H]1C[
    C@@H]2CC=C[C@H](C1)C2)C(=O)N[C@@H](C[C@@
    H]3CCNC3=O)[C@@H](O)[S](O)(=O)=O; CC(C)C
    [C@@H](C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(O)
    S(=O)(=O)O)NC(=O)OC[C@@H]2C[C@@H]3CC=C[C
    @@H](C3)C2; CC(C)CC(C(=O)NC(CC1CCNC1=O)C
    (O)S(=O)(=O)O)NC(=O)OCC2CC3CC=CC(C3)C2    		 (1S,2S)-2-((S)-2-(((((1R,3R,5S)-bicyclo[3.3.1]non-6-en-3-yl)methoxy)carbonyl)amino)-4-methylpentanamido)-1-hydroxy-3-((S)-2-oxopyrrolidin-3-yl)propane-1-sulfonic acid
    43841
    Y66    		 1 C40 H46 N12 O17 P2 S InChI=1S/C40H46N12O17P2S/
    c1-16-8-22-23(9-17(16)2)5
    2-27(55)10-21(19-4-6-20(7
    -5-19)34(59)45-39-49-48-1
    8(3)72-39)40(52)36(46-38(
    61)47-37(40)60)50(22)11-2
    4(53)29(56)25(54)12-66-70
    (62,63)69-71(64,65)67-13-
    26-30(57)31(58)35(68-26)5
    1-15-44-28-32(41)42-14-43
    -33(28)51/h4-9,14-15,21,2
    4-27,29-31,35,53-58H,10-1
    3H2,1-3H3,(H,62,63)(H,64,
    65)(H2,41,42,43)(H,45,49,
    59)(H,47,60,61)/t21-,24+,
    25-,26+,27+,29+,30+,31+,3
    5+,40-/m0/s1;
    SKBAOTRWYXLZLI-ONKGDOPGSA-N    		 Cc1sc(NC(=O)c2ccc(cc2)[C@@H]3C[C@@H](O)N
    4c5cc(C)c(C)cc5N(C[C@@H](O)[C@@H](O)[C@@
    H](O)CO[P](O)(=O)O[P](O)(=O)OC[C@H]6O[C@
    H]([C@H](O)[C@@H]6O)n7cnc8c(N)ncnc78)C9=
    NC(=O)NC(=O)[C@@]349)nn1; Cc1cc2c(cc1C)N
    3C(CC(C34C(=O)NC(=O)N=C4N2CC(C(C(COP(=O)
    (O)OP(=O)(O)OCC5C(C(C(O5)n6cnc7c6ncnc7N)
    O)O)O)O)O)c8ccc(cc8)C(=O)Nc9nnc(s9)C)O;
    Cc1cc2c(cc1C)N3[C@@H](C[C@H]([C@]34C(=O)
    NC(=O)N=C4N2C[C@H]([C@H]([C@H](COP(=O)(O
    )OP(=O)(O)OC[C@@H]5[C@H]([C@H]([C@@H](O5
    )n6cnc7c6ncnc7N)O)O)O)O)O)c8ccc(cc8)C(=O
    )Nc9nnc(s9)C)O; Cc1nnc(NC(=O)c2ccc(cc2)C
    2CC(O)N3c4cc(C)c(C)cc4N(CC(O)C(O)C(O)COP
    (=O)(O)OP(=O)(O)OCC4OC(n5cnc6c(N)ncnc65)
    C(O)C4O)C4=NC(=O)NC(=O)C432)s1; Cc1sc(NC
    (=O)c2ccc(cc2)[CH]3C[CH](O)N4c5cc(C)c(C)
    cc5N(C[CH](O)[CH](O)[CH](O)CO[P](O)(=O)O
    [P](O)(=O)OC[CH]6O[CH]([CH](O)[CH]6O)n7c
    nc8c(N)ncnc78)C9=NC(=O)NC(=O)[C]349)nn1    		 [(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2S,3R,4R)-2,3,4-trihydroxy-5-[(1R,3S,3aS,13R)-1-hydroxy-10,11-dimethyl-3-{4-[(5-methyl-1,3,4-thiadiazol-2-yl)carbamoyl]phenyl}-4,6-dioxo-2,3,5,6-tetrahydro-1H-benzo[g]pyrrolo[2,1-e]pteridin-8(4H)-yl]pentyl dihydrogen diphosphate
    43842
    Y67
    CHEMBL5081793    		 1 C26 H20 Cl N5 O2 InChI=1S/C26H20ClN5O2/c27
    -20-6-3-5-18(15-20)16-31(
    25(33)17-32-24-9-2-1-8-23
    (24)29-30-32)21-12-10-19(
    11-13-21)22-7-4-14-28-26(
    22)34/h1-15H,16-17H2,(H,2
    8,34);
    OMFBUEFMMHUWOX-UHFFFAOYSA-N    		 c1ccc2c(c1)nnn2CC(=O)N(Cc3cccc(c3)Cl)c4c
    cc(cc4)C5=CC=CNC5=O; Clc1cccc(CN(C(=O)Cn
    2nnc3ccccc23)c4ccc(cc4)C5=CC=CNC5=O)c1    		 2-(benzotriazol-1-yl)-~{N}-[(3-chlorophenyl)methyl]-~{N}-[4-(2-oxidanylidene-1~{H}-pyridin-3-yl)phenyl]ethanamide
    43843
    Y68    		 1 C22 H19 Cl F3 N5 O4 InChI=1S/C22H19ClF3N5O4/c
    23-16-3-12(4-17(6-16)35-2
    2(24,25)26)11-34-21(33)31
    -9-14-7-30(8-15(14)10-31)
    20(32)13-1-2-18-19(5-13)2
    8-29-27-18/h1-6,14-15H,7-
    11H2,(H,27,28,29);
    SVROMCXBWOMGJP-UHFFFAOYSA-N    		 c1cc2c(cc1C(=O)N3CC4CN(CC4C3)C(=O)OCc5cc
    (cc(c5)Cl)OC(F)(F)F)nn[nH]2; FC(F)(F)Oc1
    cc(Cl)cc(COC(=O)N2C[CH]3CN(C[CH]3C2)C(=O
    )c4ccc5[nH]nnc5c4)c1; FC(F)(F)Oc1cc(cc(C
    l)c1)COC(=O)N1CC2CN(CC2C1)C(=O)c1cc2nn[N
    H]c2cc1; FC(F)(F)Oc1cc(Cl)cc(COC(=O)N2C[
    C@@H]3CN(C[C@@H]3C2)C(=O)c4ccc5[nH]nnc5c
    4)c1; c1cc2c(cc1C(=O)N3C[C@@H]4CN(C[C@@H
    ]4C3)C(=O)OCc5cc(cc(c5)Cl)OC(F)(F)F)nn[n
    H]2    		 [3-chloro-5-(trifluoromethoxy)phenyl]methyl (3aR,6aS)-5-(1H-benzotriazole-5-carbonyl)hexahydropyrrolo[3,4-c]pyrrole-2(1H)-carboxylate
    43844
    Y69
    ZINC000215991936    		 2 C17 H34 O4 InChI=1S/C17H34O4/c1-2-19
    -14-15-21-17-16-20-13-11-
    9-7-5-3-4-6-8-10-12-18/h1
    2H,2-11,13-17H2,1H3;
    FUVMRIQNBOWRMW-UHFFFAOYSA-N    		 CCOCCOCCOCCCCCCCCCCC=O; O=CCCCCCCCCCCOCC
    OCCOCC    		 11-[2-(2-ethoxyethoxy)ethoxy]undecanal
    43845
    Y6A
    CHEMBL5092270    		 2 C22 H18 N6 O S InChI=1S/C22H18N6OS/c29-2
    2(14-28-21-4-2-1-3-20(21)
    25-26-28)27(13-16-9-10-30
    -15-16)19-7-5-17(6-8-19)1
    8-11-23-24-12-18/h1-12,15
    H,13-14H2,(H,23,24);
    PYVQFTGANJRGEP-UHFFFAOYSA-N    		 c1ccc2c(c1)nnn2CC(=O)N(Cc3ccsc3)c4ccc(cc
    4)c5c[nH]nc5; O=C(Cn1nnc2ccccc12)N(Cc3cs
    cc3)c4ccc(cc4)c5c[nH]nc5    		 2-(benzotriazol-1-yl)-~{N}-[4-(1~{H}-pyrazol-4-yl)phenyl]-~{N}-(thiophen-3-ylmethyl)ethanamide
    43846
    Y6C    		 4 C16 H11 N3 O3 InChI=1S/C16H11N3O3/c20-1
    3(5-6-14(21)22)19-12-9-10
    -3-1-7-17-15(10)16-11(12)
    4-2-8-18-16/h1-9H,(H,19,2
    0)(H,21,22)/b6-5-;
    TVPGTODVJPAAAB-WAYWQWQTSA-N    		 OC(=O)\C=C/C(=O)Nc1cc2cccnc2c3ncccc13; O
    C(=O)C=CC(=O)Nc1cc2cccnc2c3ncccc13; c1cc
    2cc(c3cccnc3c2nc1)NC(=O)C=CC(=O)O    		 4-oxidanylidene-4-(1,10-phenanthrolin-5-ylamino)but-2-enoic acid
    43847
    Y6D
    CHEMBL2442056
    ZINC000096940052    		 1 C24 H19 N5 O S InChI=1S/C24H19N5OS/c30-2
    4(16-29-23-6-2-1-5-22(23)
    26-27-29)28(15-18-11-13-3
    1-17-18)21-9-7-19(8-10-21
    )20-4-3-12-25-14-20/h1-14
    ,17H,15-16H2;
    LHBIUOYHJIXRST-UHFFFAOYSA-N    		 O=C(Cn1nnc2ccccc12)N(Cc3cscc3)c4ccc(cc4)
    c5cccnc5; c1ccc2c(c1)nnn2CC(=O)N(Cc3ccsc
    3)c4ccc(cc4)c5cccnc5    		 2-(benzotriazol-1-yl)-~{N}-(4-pyridin-3-ylphenyl)-~{N}-(thiophen-3-ylmethyl)ethanamide
    43848
    Y6E    		 1 C25 H23 F N4 O3 S InChI=1S/C25H23FN4O3S/c1-
    34(32,33)30-12-10-29(11-1
    3-30)24(31)21-15-28-22-7-
    6-19(26)14-20(22)23(21)17
    -2-4-18(5-3-17)25(16-27)8
    -9-25/h2-7,14-15H,8-13H2,
    1H3;
    WIXZFNIBMHEUJH-UHFFFAOYSA-N    		 CS(=O)(=O)N1CCN(CC1)C(=O)c2cnc3ccc(cc3c2
    c4ccc(cc4)C5(CC5)C#N)F; O=S(C)(=O)N1CCN(
    CC1)C(=O)c1cnc2ccc(F)cc2c1c1ccc(cc1)C1(C
    #N)CC1; C[S](=O)(=O)N1CCN(CC1)C(=O)c2cnc
    3ccc(F)cc3c2c4ccc(cc4)C5(CC5)C#N    		 1-(4-{6-fluoro-3-[4-(methanesulfonyl)piperazine-1-carbonyl]quinolin-4-yl}phenyl)cyclopropane-1-carbonitrile
    43849
    Y6F    		 1 C21 H25 N3 O2 S2 InChI=1S/C21H25N3O2S2/c1-
    5-24(6-2)28(25,26)19-11-8
    -17(9-12-19)20-14-27-21(2
    3-20)22-18-10-7-15(3)16(4
    )13-18/h7-14H,5-6H2,1-4H3
    ,(H,22,23);
    CFAYJTHICHSZHC-UHFFFAOYSA-N    		 CCN(CC)S(=O)(=O)c1ccc(cc1)c1csc(Nc2ccc(C
    )c(C)c2)n1; CCN(CC)S(=O)(=O)c1ccc(cc1)c2
    csc(n2)Nc3ccc(c(c3)C)C; CCN(CC)[S](=O)(=
    O)c1ccc(cc1)c2csc(Nc3ccc(C)c(C)c3)n2    		 MMV009108;
    4-[2-(3,4-dimethylanilino)-1,3-thiazol-4-yl]-N,N-diethylbenzene-1-sulfonamide
    43850
    Y6G
    CHEMBL5092107    		 3 C22 H18 N6 O S InChI=1S/C22H18N6OS/c29-2
    2(13-28-21-4-2-1-3-19(21)
    25-26-28)27(12-16-9-10-30
    -14-16)18-7-5-17(6-8-18)2
    0-11-23-15-24-20/h1-11,14
    -15H,12-13H2,(H,23,24);
    XZJQABWECIWHRU-UHFFFAOYSA-N    		 c1ccc2c(c1)nnn2CC(=O)N(Cc3ccsc3)c4ccc(cc
    4)c5c[nH]cn5; O=C(Cn1nnc2ccccc12)N(Cc3cs
    cc3)c4ccc(cc4)c5c[nH]cn5    		 2-(benzotriazol-1-yl)-~{N}-[4-(1~{H}-imidazol-4-yl)phenyl]-~{N}-(thiophen-3-ylmethyl)ethanamide
    43851
    Y6H    		 4 C25 H33 N O5 InChI=1S/C25H33NO5/c1-23(
    2,3)25(30-15-24(4,5)16-31
    -25)19-10-7-17(8-11-19)14
    -26-20-12-9-18(22(27)28)1
    3-21(20)29-6/h7-13,26H,14
    -16H2,1-6H3,(H,27,28);
    CZSPKEVHLRWAFC-UHFFFAOYSA-N    		 CC1(COC(OC1)(c2ccc(cc2)CNc3ccc(cc3OC)C(=
    O)O)C(C)(C)C)C; CC1(C)COC(OC1)(c1ccc(CNc
    2ccc(cc2OC)C(=O)O)cc1)C(C)(C)C; COc1cc(c
    cc1NCc2ccc(cc2)C3(OCC(C)(C)CO3)C(C)(C)C)
    C(O)=O    		 4-({[4-(2-tert-butyl-5,5-dimethyl-1,3-dioxan-2-yl)phenyl]methyl}amino)-3-methoxybenzoic acid
    43852
    Y6I    		 1 C22 H21 F4 N7 O4 InChI=1S/C22H21F4N7O4/c23
    -15-9-13(1-2-19(15)37-22(
    24,25)26)12-36-21(35)31-5
    -3-14-10-17(29-33(14)8-7-
    31)20(34)32-6-4-16-18(11-
    32)28-30-27-16/h1-2,9-10H
    ,3-8,11-12H2,(H,27,28,30);
    VKVXAFZJLAELDA-UHFFFAOYSA-N    		 Fc1cc(COC(=O)N2CCn3nc(cc3CC2)C(=O)N4CCc5
    [nH]nnc5C4)ccc1OC(F)(F)F; FC(F)(F)Oc1ccc
    (cc1F)COC(=O)N1CCc2cc(nn2CC1)C(=O)N1CCc2
    [NH]nnc2C1; c1cc(c(cc1COC(=O)N2CCc3cc(nn
    3CC2)C(=O)N4CCc5c(nn[nH]5)C4)F)OC(F)(F)F    		 [3-fluoro-4-(trifluoromethoxy)phenyl]methyl (9R)-2-(1,4,6,7-tetrahydro-5H-[1,2,3]triazolo[4,5-c]pyridine-5-carbonyl)-4,5,7,8-tetrahydro-6H-pyrazolo[1,5-d][1,4]diazepine-6-carboxylate
    43853
    Y6J
    CHEMBL2442081    		 3 C23 H21 N5 O2 S InChI=1S/C23H21N5O2S/c29-
    22(14-28-21-4-2-1-3-20(21
    )25-26-28)27(13-16-11-12-
    31-15-16)19-9-7-18(8-10-1
    9)24-23(30)17-5-6-17/h1-4
    ,7-12,15,17H,5-6,13-14H2,
    (H,24,30);
    OCKMJWOFMCSMEX-UHFFFAOYSA-N    		 c1ccc2c(c1)nnn2CC(=O)N(Cc3ccsc3)c4ccc(cc
    4)NC(=O)C5CC5; O=C(Cn1nnc2ccccc12)N(Cc3c
    scc3)c4ccc(NC(=O)C5CC5)cc4    		 ~{N}-[4-[2-(benzotriazol-1-yl)ethanoyl-(thiophen-3-ylmethyl)amino]phenyl]cyclopropanecarboxamide
    43854
    Y6K    		 1 C16 H22 O5 InChI=1S/C16H22O5/c1-9-6-
    16(14(19)20-5)7-10(9)12(1
    7)11(8-16)13(18)21-15(2,3
    )4/h10-11H,1,6-8H2,2-5H3/
    t10-,11-,16+/m1/s1;
    ILHZGEBKECHEND-UVWXRNBGSA-N    		 CC(C)(C)OC(=O)[C@@H]1C[C@]2(C[C@@H](C1=O
    )C(=C)C2)C(=O)OC; COC(=O)[C]12C[CH](C(=C
    )C1)C(=O)[CH](C2)C(=O)OC(C)(C)C; CC(C)(C
    )OC(=O)C1CC2(CC(C1=O)C(=C)C2)C(=O)OC; CO
    C(=O)[C@]12C[C@H](C(=C)C1)C(=O)[C@@H](C2
    )C(=O)OC(C)(C)C    		 ~{O}3-~{tert}-butyl ~{O}1-methyl (1~{S},3~{R},5~{R})-6-methylidene-4-oxidanylidene-bicyclo[3.2.1]octane-1,3-dicarboxylate
    43855
    Y6L    		 2 C26 H27 F N4 O4 InChI=1S/C26H27FN4O4/c1-2
    6(2,28)17-13-20(15-4-7-18
    (27)8-5-15)29-21(14-17)25
    (33)31-30-24(32)16-6-11-2
    2(23(12-16)34-3)35-19-9-1
    0-19/h4-8,11-14,19H,9-10,
    28H2,1-3H3,(H,30,32)(H,31
    ,33);
    RLLFSRLPEMDZNU-UHFFFAOYSA-N    		 CC(C)(c1cc(nc(c1)C(=O)NNC(=O)c2ccc(c(c2)
    OC)OC3CC3)c4ccc(cc4)F)N; COc1cc(ccc1OC2C
    C2)C(=O)NNC(=O)c3cc(cc(n3)c4ccc(F)cc4)C(
    C)(C)N; O=C(NNC(=O)c1ccc(OC2CC2)c(OC)c1)
    c1cc(cc(n1)c1ccc(F)cc1)C(C)(C)N    		 4-(2-aminopropan-2-yl)-N'-[4-(cyclopropyloxy)-3-methoxybenzoyl]-6-(4-fluorophenyl)pyridine-2-carbohydrazide
    43856
    Y6M    		 1 C9 H11 N O2 InChI=1S/C9H11NO2/c11-7-3
    -1-6-2-4-9(12)10-8(6)5-7/
    h1,3,5,9-12H,2,4H2;
    PZQZHZIVKKFGLF-UHFFFAOYSA-N    		 O[C@@H]1CCc2ccc(O)cc2N1; Oc1ccc2c(c1)NC(
    O)CC2; O[CH]1CCc2ccc(O)cc2N1; c1cc2c(cc1
    O)NC(CC2)O    		 (2R)-1,2,3,4-tetrahydroquinoline-2,7-diol
    43857
    Y6N    		 1 C15 H16 N4 O2 S InChI=1S/C15H16N4O2S/c1-8
    -16-11-6-12(10(9-3-4-9)5-
    13(11)22-8)21-7-14-17-18-
    15(20)19(14)2/h5-6,9H,3-4
    ,7H2,1-2H3,(H,18,20);
    WLSMQRKHZPITKA-UHFFFAOYSA-N    		 CN1C(=O)NN=C1COc2cc3nc(C)sc3cc2C4CC4; Cc
    1nc2cc(c(cc2s1)C3CC3)OCC4=NNC(=O)N4C; O=
    C1NN=C(COc2cc3nc(C)sc3cc2C2CC2)N1C    		 5-{[(6-cyclopropyl-2-methyl-1,3-benzothiazol-5-yl)oxy]methyl}-4-methyl-2,4-dihydro-3H-1,2,4-triazol-3-one
    43858
    Y6O    		 1 C36 H54 O14 InChI=1S/C36H54O14/c1-3-2
    1-15-10-16-23(30(21)50-35
    -29(41)28(40)26(38)19(2)4
    5-35)47-36-32(49-34(44)22
    -13-8-5-9-14-22)31(27(39)
    25(18-37)48-36)46-24(33(4
    2)43)17-20-11-6-4-7-12-20
    /h5,8-9,13-14,19-21,23-32
    ,35-41H,3-4,6-7,10-12,15-
    18H2,1-2H3,(H,42,43)/t19-
    ,21-,23+,24-,25+,26+,27-,
    28+,29-,30+,31-,32+,35-,3
    6+/m0/s1;
    OLOMFBSAQARLKG-UFBMZIPWSA-N    		 CC[C@H]1CCC[C@H]([C@@H]1O[C@H]2[C@H]([C@
    @H]([C@@H]([C@@H](O2)C)O)O)O)O[C@H]3[C@@
    H]([C@H]([C@H]([C@H](O3)CO)O)O[C@@H](CC4
    CCCCC4)C(=O)O)OC(=O)c5ccccc5; CC[C@H]1CC
    C[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](
    O[C@@H](CC3CCCCC3)C(O)=O)[C@H]2OC(=O)c4c
    cccc4)[C@@H]1O[C@@H]5O[C@@H](C)[C@@H](O)
    [C@@H](O)[C@@H]5O; CC[CH]1CCC[CH](O[CH]2
    O[CH](CO)[CH](O)[CH](O[CH](CC3CCCCC3)C(O
    )=O)[CH]2OC(=O)c4ccccc4)[CH]1O[CH]5O[CH]
    (C)[CH](O)[CH](O)[CH]5O; CCC1CCCC(C1OC2C
    (C(C(C(O2)C)O)O)O)OC3C(C(C(C(O3)CO)O)OC(
    CC4CCCCC4)C(=O)O)OC(=O)c5ccccc5    		 (2~{S})-3-cyclohexyl-2-[(2~{R},3~{R},4~{S},5~{S},6~{R})-2-[(1~{R},2~{R},3~{S})-3-ethyl-2-[(2~{S},3~{S},4~{R},5~{S},6~{S})-6-methyl-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-cyclohexyl]oxy-6-(hydroxymethyl)-5-oxidanyl-3-(phenylcarbonyloxy)oxan-4-yl]oxy-propanoic acid
    43859
    Y6P    		 6 C13 H11 N3 O2 InChI=1S/C13H11N3O2/c1-7-
    3-2-4-9-10(8-5-14-15-6-8)
    12(13(17)18)16-11(7)9/h2-
    6,16H,1H3,(H,14,15)(H,17,
    18);
    GUEVKZFKUSZADK-UHFFFAOYSA-N    		 Cc1cccc2c1[nH]c(c2c3c[nH]nc3)C(=O)O; Cc1
    cccc2c1[nH]c(C(O)=O)c2c3c[nH]nc3    		 7-methyl-3-(1~{H}-pyrazol-4-yl)-1~{H}-indole-2-carboxylic acid
    43860
    Y6R    		 1 C25 H24 F3 N5 O3 InChI=1S/C25H24F3N5O3/c26
    -25(27,28)36-20-5-1-16(2-
    6-20)3-8-23(34)32-11-9-18
    -14-33(15-19(18)10-12-32)
    24(35)17-4-7-21-22(13-17)
    30-31-29-21/h1-8,13,18-19
    H,9-12,14-15H2,(H,29,30,3
    1);
    OTLINPKWWCLGCU-UHFFFAOYSA-N    		 FC(F)(F)Oc1ccc(cc1)/C=C/C(=O)N1CCC2CN(CC
    2CC1)C(=O)c1cc2nn[NH]c2cc1; FC(F)(F)Oc1c
    cc(C=CC(=O)N2CC[CH]3CN(C[CH]3CC2)C(=O)c4
    ccc5[nH]nnc5c4)cc1; c1cc(ccc1C=CC(=O)N2C
    CC3CN(CC3CC2)C(=O)c4ccc5c(c4)nn[nH]5)OC(
    F)(F)F; FC(F)(F)Oc1ccc(/C=C/C(=O)N2CC[C@
    H]3CN(C[C@H]3CC2)C(=O)c4ccc5[nH]nnc5c4)c
    c1; c1cc(ccc1/C=C/C(=O)N2CC[C@@H]3CN(C[C
    @@H]3CC2)C(=O)c4ccc5c(c4)nn[nH]5)OC(F)(F
    )F    		 (2E)-1-[(3aR,8aS)-2-(1H-benzotriazole-5-carbonyl)octahydropyrrolo[3,4-d]azepin-6(1H)-yl]-3-[4-(trifluoromethoxy)phenyl]prop-2-en-1-one
    43861
    Y6S
    ZINC000002443762    		 8 C9 H6 I N O2 InChI=1S/C9H6INO2/c10-6-2
    -1-5-3-8(9(12)13)11-7(5)4
    -6/h1-4,11H,(H,12,13);
    LLSYKFHQMUBJCF-UHFFFAOYSA-N    		 OC(=O)c1[nH]c2cc(I)ccc2c1; c1cc(cc2c1cc(
    [nH]2)C(=O)O)I    		 6-iodanyl-1~{H}-indole-2-carboxylic acid
    43862
    Y6T    		 1 C55 H73 N5 O25 S3 InChI=1S/C55H73N5O25S3/c1
    -3-30-20-33(51(67)56-17-1
    0-15-34-26-60(59-58-34)18
    -16-42(62)57-37-24-35(86(
    71,72)73)21-32-22-36(87(7
    4,75)76)25-41(43(32)37)88
    (77,78)79)23-38(48(30)85-
    54-47(66)46(65)44(63)28(2
    )80-54)82-55-50(84-53(70)
    31-13-8-5-9-14-31)49(45(6
    4)40(27-61)83-55)81-39(52
    (68)69)19-29-11-6-4-7-12-
    29/h5,8-9,13-14,21-22,24-
    26,28-30,33,38-40,44-50,5
    4-55,61,63-66H,3-4,6-7,10
    -12,15-20,23,27H2,1-2H3,(
    H,56,67)(H,57,62)(H,68,69
    )(H,71,72,73)(H,74,75,76)
    (H,77,78,79)/t28-,30-,33+
    ,38+,39-,40+,44+,45-,46+,
    47-,48+,49-,50+,54-,55+/m
    0/s1;
    KCVSXMVECGDAAA-MKYNXKBWSA-N    		 CC[CH]1C[CH](C[CH](O[CH]2O[CH](CO)[CH](O
    )[CH](O[CH](CC3CCCCC3)C(O)=O)[CH]2OC(=O)
    c4ccccc4)[CH]1O[CH]5O[CH](C)[CH](O)[CH](
    O)[CH]5O)C(=O)NCCCc6cn(CCC(=O)Nc7cc(cc8c
    c(cc(c78)[S](O)(=O)=O)[S](O)(=O)=O)[S](O
    )(=O)=O)nn6; CCC1CC(CC(C1OC2C(C(C(C(O2)C
    )O)O)O)OC3C(C(C(C(O3)CO)O)OC(CC4CCCCC4)C
    (=O)O)OC(=O)c5ccccc5)C(=O)NCCCc6cn(nn6)C
    CC(=O)Nc7cc(cc8c7c(cc(c8)S(=O)(=O)O)S(=O
    )(=O)O)S(=O)(=O)O; CC[C@H]1C[C@H](C[C@@H
    ](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H
    ](CC3CCCCC3)C(O)=O)[C@H]2OC(=O)c4ccccc4)
    [C@@H]1O[C@@H]5O[C@@H](C)[C@@H](O)[C@@H]
    (O)[C@@H]5O)C(=O)NCCCc6cn(CCC(=O)Nc7cc(c
    c8cc(cc(c78)[S](O)(=O)=O)[S](O)(=O)=O)[S
    ](O)(=O)=O)nn6; CC[C@H]1C[C@H](C[C@H]([C
    @@H]1O[C@H]2[C@H]([C@@H]([C@@H]([C@@H](O
    2)C)O)O)O)O[C@H]3[C@@H]([C@H]([C@H]([C@H
    ](O3)CO)O)O[C@@H](CC4CCCCC4)C(=O)O)OC(=O
    )c5ccccc5)C(=O)NCCCc6cn(nn6)CCC(=O)Nc7cc
    (cc8c7c(cc(c8)S(=O)(=O)O)S(=O)(=O)O)S(=O
    )(=O)O    		 (2~{S})-3-cyclohexyl-2-[(2~{R},3~{R},4~{S},5~{S},6~{R})-2-[(1~{R},2~{R},3~{S},5~{R})-3-ethyl-2-[(2~{S},3~{S},4~{R},5~{S},6~{S})-6-methyl-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-5-[3-[1-[3-oxidanylidene-3-[(3,6,8-trisulfonaphthalen-1-yl)amino]propyl]-1,2,3-triazol-4-yl]propylcarbamoyl]cyclohexyl]oxy-6-(hydroxymethyl)-5-oxidanyl-3-(phenylcarbonyloxy)oxan-4-yl]oxy-propanoic acid
    43863
    Y6U    		 5 C21 H23 N5 O6 InChI=1S/C21H23N5O6/c22-2
    1-24-14-9-11-26(17(14)19(
    30)25-21)10-1-2-12-3-5-13
    (6-4-12)18(29)23-15(20(31
    )32)7-8-16(27)28/h3-6,9,1
    1,15H,1-2,7-8,10H2,(H,23,
    29)(H,27,28)(H,31,32)(H3,
    22,24,25,30)/t15-/m0/s1;
    IBENGLXKAUDADJ-HNNXBMFYSA-N    		 c1cc(ccc1CCCn2ccc3c2C(=O)NC(=N3)N)C(=O)N
    C(CCC(=O)O)C(=O)O; NC1=Nc2ccn(CCCc3ccc(c
    c3)C(=O)N[CH](CCC(O)=O)C(O)=O)c2C(=O)N1;
    c1cc(ccc1CCCn2ccc3c2C(=O)NC(=N3)N)C(=O)
    N[C@@H](CCC(=O)O)C(=O)O; NC1=Nc2ccn(CCCc
    3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)c2
    C(=O)N1; O=C(O)C(CCC(=O)O)NC(=O)c1ccc(cc
    1)CCCn1ccc2N=C(N)NC(=O)c21    		 N-{4-[3-(2-amino-4-oxo-3,4-dihydro-5H-pyrrolo[3,2-d]pyrimidin-5-yl)propyl]benzoyl}-L-glutamic acid
    43864
    Y6V
    ZINC000030302978    		 30 C17 H16 N2 O3 S InChI=1S/C17H16N2O3S/c20-
    16-10-22-15-8-11(3-6-14(1
    5)18-16)17(21)19(12-4-5-1
    2)9-13-2-1-7-23-13/h1-3,6
    -8,12H,4-5,9-10H2,(H,18,2
    0);
    XPHOPAPMJBSLFN-UHFFFAOYSA-N    		 c1cc(sc1)CN(C2CC2)C(=O)c3ccc4c(c3)OCC(=O
    )N4; O=C1COc2cc(ccc2N1)C(=O)N(Cc3sccc3)C
    4CC4    		 ~{N}-cyclopropyl-3-oxidanylidene-~{N}-(thiophen-2-ylmethyl)-4~{H}-1,4-benzoxazine-7-carboxamide
    43865
    Y6W
    ZINC000584905745    		 3 C18 H29 N2 O13 P InChI=1S/C18H29N2O13P/c21
    -6-9-13(24)15(26)12(23)8(
    32-9)2-1-5-34(29,30)31-7-
    10-14(25)16(27)17(33-10)2
    0-4-3-11(22)19-18(20)28/h
    3-4,8-10,12-17,21,23-27H,
    1-2,5-7H2,(H,29,30)(H,19,
    22,28)/t8-,9-,10-,12+,13+
    ,14-,15-,16-,17-/m1/s1;
    PDUJCKZVDKZKPQ-RUIRHDHUSA-N    		 C1=CN(C(=O)NC1=O)C2C(C(C(O2)COP(=O)(CCCC
    3C(C(C(C(O3)CO)O)O)O)O)O)O; C1=CN(C(=O)N
    C1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O
    )(CCC[C@@H]3[C@@H]([C@H]([C@H]([C@H](O3)
    CO)O)O)O)O)O)O; C1(OC(C(C(C1O)O)O)CO)CCC
    P(OCC3C(C(C(N2C(=O)NC(C=C2)=O)O3)O)O)(O)
    =O; OC[C@H]1O[C@H](CCC[P](O)(=O)OC[C@H]2
    O[C@H]([C@H](O)[C@@H]2O)N3C=CC(=O)NC3=O)
    [C@H](O)[C@@H](O)[C@H]1O; OC[CH]1O[CH](C
    CC[P](O)(=O)OC[CH]2O[CH]([CH](O)[CH]2O)N
    3C=CC(=O)NC3=O)[CH](O)[CH](O)[CH]1O
    43866
    Y6X    		 1 C20 H18 Cl N5 O2 InChI=1S/C20H18ClN5O2/c21
    -15-3-12-5-16(6-17(12)13(
    4-15)7-22)25-19-23-8-14(9
    -24-19)18(27)26-2-1-20(26
    )10-28-11-20/h3-4,8-9,16H
    ,1-2,5-6,10-11H2,(H,23,24
    ,25)/t16-/m1/s1;
    IEGMVFCMBVSNLK-MRXNPFEDSA-N    		 c1c(cc(c2c1C[C@@H](C2)Nc3ncc(cn3)C(=O)N4
    CCC45COC5)C#N)Cl; Clc1cc2C[C@@H](Cc2c(c1
    )C#N)Nc3ncc(cn3)C(=O)N4CCC45COC5; Clc1cc
    2C[CH](Cc2c(c1)C#N)Nc3ncc(cn3)C(=O)N4CCC
    45COC5; O=C(N1CCC21COC2)c1cnc(NC2Cc3cc(C
    l)cc(C#N)c3C2)nc1; c1c(cc(c2c1CC(C2)Nc3n
    cc(cn3)C(=O)N4CCC45COC5)C#N)Cl    		 (2R)-6-chloro-2-{[5-(6-oxa-1-azaspiro[3.3]heptane-1-carbonyl)pyrimidin-2-yl]amino}-2,3-dihydro-1H-indene-4-carbonitrile
    43867
    Y6Y
    CHEMBL2311578
    ZINC000095598073    		 20 C27 H28 N4 O3 S2 InChI=1S/C27H28N4O3S2/c1-
    19-16-22(11-14-25(19)20-9
    -12-24(13-10-20)36(2,32)3
    3)34-18-26-29-30-27(35-23
    -7-3-4-8-23)31(26)21-6-5-
    15-28-17-21/h5-6,9-17,23H
    ,3-4,7-8,18H2,1-2H3;
    UJGTUKMAJVCBIS-UHFFFAOYSA-N    		 Cc1cc(OCc2nnc(SC3CCCC3)n2c4cccnc4)ccc1c5
    ccc(cc5)[S](C)(=O)=O; Cc1cc(ccc1c2ccc(cc
    2)S(=O)(=O)C)OCc3nnc(n3c4cccnc4)SC5CCCC5    		 3-[3-cyclopentylsulfanyl-5-[[3-methyl-4-(4-methylsulfonylphenyl)phenoxy]methyl]-1,2,4-triazol-4-yl]pyridine
    43868
    Y6Z    		 1 C37 H57 N O10 InChI=1S/C37H57NO10/c1-22
    -11-7-5-6-8-13-28(39)25(4
    )31-19-15-24(3)37(46,48-3
    1)34(43)35(44)38-20-10-9-
    12-27(38)36(45)47-30(18-1
    4-22)23(2)21-26-16-17-29(
    40)33(42)32(26)41/h7-8,11
    ,13,22-27,29-33,40-42,46H
    ,5-6,9-10,12,14-21H2,1-4H
    3/b11-7+,13-8+/t22-,23+,2
    4+,25-,26-,27-,29+,30-,31
    -,32-,33-,37+/m0/s1;
    PSAJCYLXNSDJCJ-FALYXAMCSA-N    		 C[CH]1CC[CH](OC(=O)[CH]2CCCCN2C(=O)C(=O)
    [C]3(O)O[CH](CC[CH]3C)[CH](C)C(=O)C=CCCC
    =C1)[CH](C)C[CH]4CC[CH](O)[CH](O)[CH]4O;
    C[C@@H]/1CC[C@H](OC(=O)[C@@H]2CCCCN2C(=
    O)C(=O)[C@]3(O)O[C@@H](CC[C@H]3C)[C@@H](
    C)C(=O)/C=C/CC\C=C/1)[C@H](C)C[C@@H]4CC[
    C@@H](O)[C@H](O)[C@H]4O; C[C@@H]\1CC[C@H
    ](OC(=O)[C@@H]2CCCCN2C(=O)C(=O)[C@]3([C@
    @H](CC[C@H](O3)[C@H](C(=O)/C=C/CC/C=C1)C
    )C)O)[C@H](C)C[C@@H]4CC[C@H]([C@@H]([C@H
    ]4O)O)O; CC1CCC(OC(=O)C2CCCCN2C(=O)C(=O)
    C3(C(CCC(O3)C(C(=O)C=CCCC=C1)C)C)O)C(C)C
    C4CCC(C(C4O)O)O    		 Antascomicine B;
    (1R,9S,12S,15S,16E,20E,23R,24S,27R)-1-Hydroxy-15,23,27-trimethyl-12-{(2R)-1-[(1S,2S,3S,4R)-2,3,4-trihydroxycyclohexyl]-2-propanyl}-11,28-dioxa-4-azatricyclo[22.3.1.0~4,9~]octacosa-16,20-diene-2,3,10,22-tetrone
    43869
    Y70
    CHEMBL2093113
    ZINC000003940470    		 33 C13 H11 N3 O4 InChI=1S/C13H11N3O4/c14-7
    -3-1-2-6-10(7)13(20)16(12
    (6)19)8-4-5-9(17)15-11(8)
    18/h1-3,8H,4-5,14H2,(H,15
    ,17,18)/t8-/m0/s1;
    UVSMNLNDYGZFPF-QMMMGPOBSA-N    		 O=C1NC(=O)CCC1N3C(=O)c2cccc(c2C3=O)N; Nc
    1cccc2C(=O)N([C@H]3CCC(=O)NC3=O)C(=O)c12
    ; c1cc2c(c(c1)N)C(=O)N(C2=O)[C@H]3CCC(=O
    )NC3=O; Nc1cccc2C(=O)N([CH]3CCC(=O)NC3=O
    )C(=O)c12; c1cc2c(c(c1)N)C(=O)N(C2=O)C3C
    CC(=O)NC3=O    		 S-Pomalidomide
    43870
    Y71    		 2 C22 H35 N3 O8 S InChI=1S/C22H35N3O8S/c1-1
    2(2)7-17(25-22(29)33-11-1
    6-9-13-3-4-14(16)8-13)20(
    27)24-18(21(28)34(30,31)3
    2)10-15-5-6-23-19(15)26/h
    3-4,12-18,21,28H,5-11H2,1
    -2H3,(H,23,26)(H,24,27)(H
    ,25,29)(H,30,31,32)/t13-,
    14+,15-,16+,17-,18-,21-/m
    0/s1;
    WZJYVJHLXCYWFV-JBKSVKCVSA-N    		 CC(C)C[C@@H](C(=O)N[C@@H](C[C@@H]1CCNC1=
    O)C(O)S(=O)(=O)O)NC(=O)OC[C@H]2C[C@@H]3C
    [C@H]2C=C3; CC(C)C[C@H](NC(=O)OC[C@H]1C[
    C@@H]2C[C@H]1C=C2)C(=O)N[C@@H](C[C@@H]3C
    CNC3=O)[C@@H](O)[S](O)(=O)=O; CC(C)C[CH]
    (NC(=O)OC[CH]1C[CH]2C[CH]1C=C2)C(=O)N[CH
    ](C[CH]3CCNC3=O)[CH](O)[S](O)(=O)=O; CC(
    C)CC(C(=O)NC(CC1CCNC1=O)C(O)S(=O)(=O)O)N
    C(=O)OCC2CC3CC2C=C3    		 (1S,2S)-2-((S)-2-(((((1S,2S,4S)-bicyclo[2.2.1]hept-5-en-2-yl)methoxy)carbonyl)amino)-4-methylpentanamido)-1-hydroxy-3-((S)-2-oxopyrrolidin-3-yl)propane-1-sulfonic acid
    43871
    Y72    		 7 C20 H22 F N5 O6 S InChI=1S/C20H22FN5O6S/c21
    -14-10(9-33-16(14)18(30)2
    3-12(19(31)32)4-5-13(27)2
    8)3-1-2-7-26-8-6-11-15(26
    )17(29)25-20(22)24-11/h6,
    8-9,12H,1-5,7H2,(H,23,30)
    (H,27,28)(H,31,32)(H3,22,
    24,25,29)/t12-/m0/s1;
    HPZHEVFOCGGDJM-LBPRGKRZSA-N    		 NC1=Nc2ccn(CCCCc3csc(C(=O)N[CH](CCC(O)=O
    )C(O)=O)c3F)c2C(=O)N1; O=C(O)C(CCC(=O)O)
    NC(=O)c1scc(CCCCn2ccc3N=C(N)NC(=O)c32)c1
    F; c1cn(c2c1N=C(NC2=O)N)CCCCc3csc(c3F)C(
    =O)NC(CCC(=O)O)C(=O)O; c1cn(c2c1N=C(NC2=
    O)N)CCCCc3csc(c3F)C(=O)N[C@@H](CCC(=O)O)
    C(=O)O; NC1=Nc2ccn(CCCCc3csc(C(=O)N[C@@H
    ](CCC(O)=O)C(O)=O)c3F)c2C(=O)N1    		 N-{4-[4-(2-amino-4-oxo-3,4-dihydro-5H-pyrrolo[3,2-d]pyrimidin-5-yl)butyl]-3-fluorothiophene-2-carbonyl}-L-glutamic acid
    43872
    Y73    		 1 C42 H81 N O3 InChI=1S/C42H81NO3/c1-3-5
    -7-9-11-13-15-17-18-19-20
    -21-22-23-24-26-28-30-32-
    34-36-38-42(46)43-40(39-4
    4)41(45)37-35-33-31-29-27
    -25-16-14-12-10-8-6-4-2/h
    17-18,35,37,40-41,44-45H,
    3-16,19-34,36,38-39H2,1-2
    H3,(H,43,46)/b18-17?,37-3
    5+/t40-,41-/m1/s1;
    VJSBNBBOSZJDKB-MHVYWWPXSA-N    		 O=C(NC(CO)C(O)\C=C\CCCCCCCCCCCCC)CCCCCCC
    CCCCCC/C=C\CCCCCCCC; CCCCCCCCCCCCCC=CC(C
    (CO)NC(=O)CCCCCCCCCCCCCC=CCCCCCCCC)O; CC
    CCCCCCCCCCC\C=C\[C@@H](O)[C@@H](CO)NC(=O
    )CCCCCCCCCCCCC\C=C/CCCCCCCC; CCCCCCCCCCC
    CC/C=C/[C@H]([C@@H](CO)NC(=O)CCCCCCCCCCC
    CC/C=C\CCCCCCCC)O; CCCCCCCCCCCCCC=C[CH](
    O)[CH](CO)NC(=O)CCCCCCCCCCCCCC=CCCCCCCCC    		 N-[(2R,3R,4E)-1,3-dihydroxyoctadec-4-en-2-yl]tetracosanamide
    43873
    Y74    		 2 C34 H39 Cl N2 O10 InChI=1S/C34H39ClN2O10/c1
    -19(29-30(47-29)21-9-6-5-
    7-10-21)24-11-8-12-27(38)
    37-23(16-20-13-14-25(44-4
    )22(35)15-20)31(41)36-18-
    34(2,3)33(43)46-26(17-28(
    39)40)32(42)45-24/h5-10,1
    2-15,19,23-24,26,29-30H,1
    1,16-18H2,1-4H3,(H,36,41)
    (H,37,38)(H,39,40)/t19-,2
    3+,24?,26+,29-,30?/m1/s1;
    GBIUNMWXQNMKGV-AUNCAALYSA-N    		 CC(C1CC=CC(=O)NC(C(=O)NCC(C(=O)OC(C(=O)O
    1)CC(=O)O)(C)C)Cc2ccc(c(c2)Cl)OC)C3C(O3)
    c4ccccc4; COc1ccc(C[C@@H]2NC(=O)\C=C/C[C
    @@H](OC(=O)[C@H](CC(O)=O)OC(=O)C(C)(C)CN
    C2=O)[C@@H](C)[C@H]3O[C@H]3c4ccccc4)cc1C
    l; C[C@@H]([C@@H]1C/C=C/C(=O)N[C@@H](C(=
    O)NCC(C(=O)O[C@H](C(=O)O1)CC(=O)O)(C)C)C
    c2ccc(c(c2)Cl)OC)[C@@H]3[C@H](O3)c4ccccc
    4; COc1ccc(C[CH]2NC(=O)C=CC[CH](OC(=O)[C
    H](CC(O)=O)OC(=O)C(C)(C)CNC2=O)[CH](C)[C
    H]3O[CH]3c4ccccc4)cc1Cl    		 2-[(3~{S},10~{R},13~{E},16~{S})-10-[(3-chloranyl-4-methoxy-phenyl)methyl]-6,6-dimethyl-2,5,9,12-tetrakis(oxidanylidene)-16-[(1~{S})-1-[(2~{R},3~{R})-3-phenyloxiran-2-yl]ethyl]-1,4-dioxa-8,11-diazacyclohexadec-13-en-3-yl]ethanoic acid
    43874
    Y75    		 3 C41 H49 Cl N10 O3 S InChI=1S/C41H49ClN10O3S/c
    1-52-35(20-27-23-47-32-10
    -3-2-9-29(27)32)39(54)50-
    24-30-28(25-13-16-36(45)4
    9-21-25)14-15-31(42)37(30
    )56-40-26(8-7-19-46-40)22
    -48-33(12-6-18-44)38(53)5
    1-34(41(52)55)11-4-5-17-4
    3/h2-3,7-10,13-16,19,21,2
    3,33-35,47-48H,4-6,11-12,
    17-18,20,22,24,43-44H2,1H
    3,(H2,45,49)(H,50,54)(H,5
    1,53)/t33-,34-,35-/m0/s1;
    BDHOZQIIBFIAMB-IMKBVMFZSA-N    		 Nc1ccc(cn1)c1ccc(Cl)c2Sc3ncccc3CNC(CCCN)
    C(=O)NC(CCCCN)C(=O)N(C)C(Cc3c[NH]c4ccccc
    43)C(=O)NCc12; CN1[CH](Cc2c[nH]c3ccccc23
    )C(=O)NCc4c(Sc5ncccc5CN[CH](CCCN)C(=O)N[
    CH](CCCCN)C1=O)c(Cl)ccc4c6ccc(N)nc6; CN1
    [C@@H](Cc2c[nH]c3ccccc23)C(=O)NCc4c(Sc5n
    cccc5CN[C@@H](CCCN)C(=O)N[C@@H](CCCCN)C1
    =O)c(Cl)ccc4c6ccc(N)nc6; CN1C(C(=O)NCc2c
    (ccc(c2Sc3c(cccn3)CNC(C(=O)NC(C1=O)CCCCN
    )CCCN)Cl)c4ccc(nc4)N)Cc5c[nH]c6c5cccc6;
    CN1[C@H](C(=O)NCc2c(ccc(c2Sc3c(cccn3)CN[
    C@H](C(=O)N[C@H](C1=O)CCCCN)CCCN)Cl)c4cc
    c(nc4)N)Cc5c[nH]c6c5cccc6    		 (7S,10S,13S,17P)-10-(4-aminobutyl)-7-(3-aminopropyl)-17-(6-aminopyridin-3-yl)-20-chloro-13-[(1H-indol-3-yl)methyl]-12-methyl-6,7,9,10,12,13,15,16-octahydropyrido[2,3-b][1,5,8,11,14]benzothiatetraazacycloheptadecine-8,11,14(5H)-trione
    43875
    Y76    		 1 C13 H10 Cl F N4 O InChI=1S/C13H10ClFN4O/c1-
    18-11-10(6-16-12(14)17-11
    )19(13(18)20)7-8-2-4-9(15
    )5-3-8/h2-6H,7H2,1H3;
    GNALVBJBXYBBGR-UHFFFAOYSA-N    		 CN1C(=O)N(Cc2ccc(F)cc2)c3cnc(Cl)nc13; CN
    1c2c(cnc(n2)Cl)N(C1=O)Cc3ccc(cc3)F; Fc1c
    cc(cc1)CN1c2cnc(Cl)nc2N(C)C1=O    		 2-chloro-7-[(4-fluorophenyl)methyl]-9-methyl-7,9-dihydro-8H-purin-8-one
    43876
    Y77    		 2 C6 H13 N3 O4 P InChI=1S/C6H13N3O4P/c1-6(
    2-4-8-9-7)3-5-13-14(10,11
    )12/h3,7H,2,4-5H2,1H3,(H2
    ,10,11,12)/b6-3-;
    SCRLLCVSAUXFQL-UTCJRWHESA-N    		 C/C(=C/COP(=O)(O)O)/CCN=[N]=N; CC(=CCOP(
    =O)(O)O)CCN=[N]=N; C\C(CCN=[N]=N)=C\CO[P
    ](O)(O)=O; CC(CCN=[N]=N)=CCO[P](O)(O)=O    		 [(~{Z})-5-[(azanylidene-$l^{4}-azanylidene)amino]-3-methyl-pent-2-enyl] dihydrogen phosphate
    43877
    Y78    		 3 C17 H18 N4 O InChI=1S/C17H18N4O/c1-11-
    4-7-14(8-5-11)17-19-16(13
    (3)20-21-17)18-10-15-9-6-
    12(2)22-15/h4-9H,10H2,1-3
    H3,(H,18,19,21);
    FSPDKAUYNLMGSQ-UHFFFAOYSA-N    		 Cc1ccc(cc1)c2nc(c(nn2)C)NCc3ccc(o3)C; Cc
    1oc(CNc2nc(nnc2C)c3ccc(C)cc3)cc1    		 6-methyl-~{N}-[(5-methylfuran-2-yl)methyl]-3-(4-methylphenyl)-1,2,4-triazin-5-amine
    43878
    Y79    		 5 C22 H24 F N5 O6 InChI=1S/C22H24FN5O6/c23-
    14-11-12(4-5-13(14)19(31)
    25-16(21(33)34)6-7-17(29)
    30)3-1-2-9-28-10-8-15-18(
    28)20(32)27-22(24)26-15/h
    4-5,8,10-11,16H,1-3,6-7,9
    H2,(H,25,31)(H,29,30)(H,3
    3,34)(H3,24,26,27,32)/t16
    -/m0/s1;
    XKLSPKTUYQAZHW-INIZCTEOSA-N    		 c1cc(c(cc1CCCCn2ccc3c2C(=O)NC(=N3)N)F)C(
    =O)N[C@@H](CCC(=O)O)C(=O)O; NC1=Nc2ccn(C
    CCCc3ccc(c(F)c3)C(=O)N[CH](CCC(O)=O)C(O)
    =O)c2C(=O)N1; c1cc(c(cc1CCCCn2ccc3c2C(=O
    )NC(=N3)N)F)C(=O)NC(CCC(=O)O)C(=O)O; NC1
    =Nc2ccn(CCCCc3ccc(c(F)c3)C(=O)N[C@@H](CC
    C(O)=O)C(O)=O)c2C(=O)N1; O=C(O)C(CCC(=O)
    O)NC(=O)c1ccc(cc1F)CCCCn1ccc2N=C(N)NC(=O
    )c21    		 N-{4-[4-(2-amino-4-oxo-3,4-dihydro-5H-pyrrolo[3,2-d]pyrimidin-5-yl)butyl]-2-fluorobenzoyl}-L-glutamic acid
    43879
    Y7A    		 1 C27 H33 N7 O4 InChI=1S/C27H33N7O4/c1-32
    (2)24-10-19(11-25(28-24)3
    8-16-17-5-7-37-8-6-17)27(
    36)34-14-20-12-33(13-21(2
    0)15-34)26(35)18-3-4-22-2
    3(9-18)30-31-29-22/h3-4,9
    -11,17,20-21H,5-8,12-16H2
    ,1-2H3,(H,29,30,31);
    XTVNPWUYIUFOIQ-UHFFFAOYSA-N    		 CN(C)c1cc(cc(n1)OCC2CCOCC2)C(=O)N3C[C@@H
    ]4CN(C[C@H]4C3)C(=O)c5ccc6c(c5)nn[nH]6;
    CN(C)c1cc(cc(n1)OCC2CCOCC2)C(=O)N3CC4CN(
    CC4C3)C(=O)c5ccc6c(c5)nn[nH]6; O=C(c1ccc
    2[NH]nnc2c1)N1CC2CN(CC2C1)C(=O)c1cc(OCC2
    CCOCC2)nc(c1)N(C)C; CN(C)c1cc(cc(OCC2CCO
    CC2)n1)C(=O)N3C[CH]4CN(C[CH]4C3)C(=O)c5c
    cc6[nH]nnc6c5; CN(C)c1cc(cc(OCC2CCOCC2)n
    1)C(=O)N3C[C@@H]4CN(C[C@H]4C3)C(=O)c5ccc
    6[nH]nnc6c5    		 [(3aR,6aS)-5-(1H-benzotriazole-5-carbonyl)hexahydropyrrolo[3,4-c]pyrrol-2(1H)-yl]{2-(dimethylamino)-6-[(oxan-4-yl)methoxy]pyridin-4-yl}methanone
    43880
    Y7B    		 1 C24 H26 N4 O3 InChI=1S/C24H26N4O3/c1-16
    (29)28-9-8-23-21(15-28)20
    -14-17(2-7-22(20)26-23)24
    (30)25-18-3-5-19(6-4-18)2
    7-10-12-31-13-11-27/h2-7,
    14,26H,8-13,15H2,1H3,(H,2
    5,30);
    SWCZIQFQNPAUEC-UHFFFAOYSA-N    		 CC(=O)N1CCc2c(c3cc(ccc3[nH]2)C(=O)Nc4ccc
    (cc4)N5CCOCC5)C1; CC(=O)N1CCc2[nH]c3ccc(
    cc3c2C1)C(=O)Nc4ccc(cc4)N5CCOCC5    		 2-ethanoyl-~{N}-(4-morpholin-4-ylphenyl)-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxamide
    43881
    Y7C
    ZINC000000578793    		 1 C11 H12 Cl N5 O InChI=1S/C11H12ClN5O/c1-2
    -6-17-11(14-15-16-17)13-1
    0(18)8-4-3-5-9(12)7-8/h3-
    5,7H,2,6H2,1H3,(H,13,14,1
    6,18);
    IBRCUOMIAFDQTM-UHFFFAOYSA-N    		 CCCn1c(nnn1)NC(=O)c2cccc(c2)Cl; CCCn1nnn
    c1NC(=O)c2cccc(Cl)c2; CCCn1nnnc1NC(=O)c1
    cccc(Cl)c1    		 3-chloro-N-(1-propyl-1H-tetrazol-5-yl)benzamide
    43882
    Y7D    		 1 C8 H18 O7 P2 InChI=1S/C8H18O7P2/c1-3-4
    -5-8(2)6-7-14-17(12,13)15
    -16(9,10)11/h6H,3-5,7H2,1
    -2H3,(H,12,13)(H2,9,10,11
    )/b8-6-;
    UIWSLTUOMNESGZ-VURMDHGXSA-N    		 CCCCC(=CCOP(=O)(O)OP(=O)(O)O)C; CCCC/C(=
    C\COP(=O)(O)OP(=O)(O)O)/C; CCCCC(/C)=C\C
    O[P](O)(=O)O[P](O)(O)=O; CCCCC(C)=CCO[P]
    (O)(=O)O[P](O)(O)=O; O=P(O)(O)OP(O)(=O)O
    C\C=C(\C)CCCC    		 (2Z)-3-methylhept-2-en-1-yl trihydrogen diphosphate
    43883
    Y7E    		 1 C26 H29 N7 O6 InChI=1S/C26H29N7O6/c1-17
    (34)30-9-11-31(12-10-30)2
    0-7-8-22-21(13-20)26(37)3
    2(16-28-22)15-25(36)29-23
    (14-24(35)27-2)18-3-5-19(
    6-4-18)33(38)39/h3-8,13,1
    6,23H,9-12,14-15H2,1-2H3,
    (H,27,35)(H,29,36);
    CAJKWQNVIJCHQF-UHFFFAOYSA-N    		 O=C(C)N1CCN(CC1)c1cc2C(=O)N(CC(=O)NC(CC(
    =O)NC)c3ccc(cc3)[N+]([O-])=O)C=Nc2cc1; C
    NC(=O)C[CH](NC(=O)CN1C=Nc2ccc(cc2C1=O)N3
    CCN(CC3)C(C)=O)c4ccc(cc4)[N+]([O-])=O; C
    NC(=O)C[C@@H](NC(=O)CN1C=Nc2ccc(cc2C1=O)
    N3CCN(CC3)C(C)=O)c4ccc(cc4)[N+]([O-])=O;
    CC(=O)N1CCN(CC1)c2ccc3c(c2)C(=O)N(C=N3)
    CC(=O)N[C@H](CC(=O)NC)c4ccc(cc4)[N+](=O)
    [O-]; CC(=O)N1CCN(CC1)c2ccc3c(c2)C(=O)N(
    C=N3)CC(=O)NC(CC(=O)NC)c4ccc(cc4)[N+](=O
    )[O-]    		 (3S)-3-{2-[6-(4-acetylpiperazin-1-yl)-4-oxoquinazolin-3(4H)-yl]acetamido}-N-methyl-3-(4-nitrophenyl)propanamide
    43884
    Y7F    		 2 C16 H13 N5 O2 S2 InChI=1S/C16H13N5O2S2/c1-
    21-11(6-7-18-21)15(22)17-
    9-10-4-5-13(25-10)16-19-1
    4(20-23-16)12-3-2-8-24-12
    /h2-8H,9H2,1H3,(H,17,22);
    SIGJKWVCBZYUFS-UHFFFAOYSA-N    		 Cn1nccc1C(=O)NCc2sc(cc2)c3onc(n3)c4sccc4
    ; Cn1c(ccn1)C(=O)NCc2ccc(s2)c3nc(no3)c4c
    ccs4    		 2-methyl-~{N}-[[5-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)thiophen-2-yl]methyl]pyrazole-3-carboxamide
    43885
    Y7G    		 2 C22 H37 N3 O8 S InChI=1S/C22H37N3O8S/c1-1
    2(2)7-17(25-22(29)33-11-1
    6-9-13-3-4-14(16)8-13)20(
    27)24-18(21(28)34(30,31)3
    2)10-15-5-6-23-19(15)26/h
    12-18,21,28H,3-11H2,1-2H3
    ,(H,23,26)(H,24,27)(H,25,
    29)(H,30,31,32)/t13-,14+,
    15-,16+,17-,18-,21-/m0/s1;
    CDEICDIJDMTLMS-JBKSVKCVSA-N    		 CC(C)C[C@H](NC(=O)OC[C@H]1C[C@H]2CC[C@@H
    ]1C2)C(=O)N[C@@H](C[C@@H]3CCNC3=O)[C@@H]
    (O)[S](O)(=O)=O; CC(C)CC(C(=O)NC(CC1CCNC
    1=O)C(O)S(=O)(=O)O)NC(=O)OCC2CC3CCC2C3;
    CC(C)C[C@@H](C(=O)N[C@@H](C[C@@H]1CCNC1=
    O)C(O)S(=O)(=O)O)NC(=O)OC[C@H]2C[C@H]3CC
    [C@@H]2C3; CC(C)C[CH](NC(=O)OC[CH]1C[CH]
    2CC[CH]1C2)C(=O)N[CH](C[CH]3CCNC3=O)[CH]
    (O)[S](O)(=O)=O    		 (1S,2S)-2-((S)-2-(((((1R,2S,4S)-bicyclo[2.2.1]heptan-2-yl)methoxy)carbonyl)amino)-4-methylpentanamido)-1-hydroxy-3-((S)-2-oxopyrrolidin-3-yl)propane-1-sulfonic acid
    43886
    Y7H    		 20 C18 H22 N4 O InChI=1S/C18H22N4O/c23-18
    -14-2-1-3-15-17(14)16(20-
    19-15)6-9-22(18)13-10-12-
    4-7-21(11-13)8-5-12/h1-3,
    12-13H,4-11H2,(H,19,20)/t
    13-/m0/s1;
    IZPGDYACPJMETA-ZDUSSCGKSA-N    		 c1cc2c3c(c1)[nH]nc3CCN(C2=O)C4CC5CCN(C4)
    CC5; c1cc2c3c(c1)[nH]nc3CCN(C2=O)[C@H]4C
    C5CCN(C4)CC5; O=C1N(CCc2n[nH]c3cccc1c23)
    [C@H]4CC5CCN(CC5)C4; O=C1N(CCc2n[nH]c3cc
    cc1c23)[CH]4CC5CCN(CC5)C4; O=C1c2cccc3[N
    H]nc(CCN1C1CC4CCN(CC4)C1)c23    		 5-[(1R,3S,5R)-1-azabicyclo[3.2.2]nonan-3-yl]-1,3,4,5-tetrahydro-6H-azepino[5,4,3-cd]indazol-6-one
    43887
    Y7I    		 1 C17 H20 Cl2 N2 O3 InChI=1S/C17H20Cl2N2O3/c1
    -12(22)21-10-17(11-21)2-4
    -20(5-3-17)16(23)24-9-13-
    6-14(18)8-15(19)7-13/h6-8
    H,2-5,9-11H2,1H3;
    DOULUUVAOFCQSY-UHFFFAOYSA-N    		 CC(=O)N1CC2(C1)CCN(CC2)C(=O)OCc3cc(cc(c3
    )Cl)Cl; CC(=O)N1CC2(CCN(CC2)C(=O)OCc2cc(
    Cl)cc(Cl)c2)C1; CC(=O)N1CC2(CCN(CC2)C(=O
    )OCc3cc(Cl)cc(Cl)c3)C1    		 (3,5-dichlorophenyl)methyl 2-acetyl-2,7-diazaspiro[3.5]nonane-7-carboxylate
    43888
    Y7K    		 2 C22 H41 N3 O8 InChI=1S/C22H41N3O8/c1-12
    -10-21(28,11-25-7-4-13-5-
    8-30-9-6-13)22(29)20(31-1
    2)32-19-17(27)14(23-2)16(
    26)15(24-3)18(19)33-22/h1
    2-20,23-29H,4-11H2,1-3H3/
    t12-,14-,15+,16+,17+,18-,
    19-,20+,21-,22-/m1/s1;
    LKCDGONKFJKONL-WUYRLSBSSA-N    		 C[C@@H]1C[C@]([C@]2([C@@H](O1)O[C@@H]3[C
    @H]([C@@H]([C@@H]([C@@H]([C@H]3O2)NC)O)N
    C)O)O)(CNCCC4CCOCC4)O; CN[C@@H]1[C@H](O)
    [C@H](NC)[C@H]2O[C@]3(O)[C@@H](O[C@H](C)
    C[C@@]3(O)CNCCC4CCOCC4)O[C@@H]2[C@H]1O;
    CN[CH]1[CH](O)[CH](NC)[CH]2O[C]3(O)[CH](
    O[CH](C)C[C]3(O)CNCCC4CCOCC4)O[CH]2[CH]1
    O; CC1OC2OC3C(OC2(O)C(O)(CNCCC2CCOCC2)C1
    )C(NC)C(O)C(NC)C3O; CC1CC(C2(C(O1)OC3C(C
    (C(C(C3O2)NC)O)NC)O)O)(CNCCC4CCOCC4)O    		 (2R,4R,4aS,5aR,6S,7S,8R,9S,9aR,10aS)-2-methyl-6,8-bis(methylamino)-4-({[2-(oxan-4-yl)ethyl]amino}methyl)octahydro-2H-pyrano[2,3-b][1,4]benzodioxine-4,4a,7,9(10aH)-tetrol
    43889
    Y7L    		 5 C21 H25 N5 O6 S InChI=1S/C21H25N5O6S/c22-
    21-24-13-9-11-26(17(13)19
    (30)25-21)10-3-1-2-4-12-5
    -7-15(33-12)18(29)23-14(2
    0(31)32)6-8-16(27)28/h5,7
    ,9,11,14H,1-4,6,8,10H2,(H
    ,23,29)(H,27,28)(H,31,32)
    (H3,22,24,25,30)/t14-/m0/
    s1;
    RQAHNHUMMCUWMX-AWEZNQCLSA-N    		 O=C(O)C(CCC(=O)O)NC(=O)c1ccc(CCCCCn2ccc3
    N=C(N)NC(=O)c32)s1; c1cc(sc1CCCCCn2ccc3c
    2C(=O)NC(=N3)N)C(=O)N[C@@H](CCC(=O)O)C(=
    O)O; NC1=Nc2ccn(CCCCCc3sc(cc3)C(=O)N[CH]
    (CCC(O)=O)C(O)=O)c2C(=O)N1; NC1=Nc2ccn(C
    CCCCc3sc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=
    O)c2C(=O)N1; c1cc(sc1CCCCCn2ccc3c2C(=O)N
    C(=N3)N)C(=O)NC(CCC(=O)O)C(=O)O    		 N-{5-[5-(2-amino-4-oxo-3,4-dihydro-5H-pyrrolo[3,2-d]pyrimidin-5-yl)pentyl]thiophene-2-carbonyl}-L-glutamic acid
    43890
    Y7M    		 2 C25 H41 N3 O8 S InChI=1S/C25H41N3O8S/c1-1
    4(2)5-19(22(30)27-20(23(3
    1)37(33,34)35)9-18-3-4-26
    -21(18)29)28-24(32)36-13-
    25-10-15-6-16(11-25)8-17(
    7-15)12-25/h14-20,23,31H,
    3-13H2,1-2H3,(H,26,29)(H,
    27,30)(H,28,32)(H,33,34,3
    5)/t15-,16+,17-,18-,19-,2
    0-,23-,25-/m0/s1;
    AFONNBAHWVWJGI-WSGOIKEKSA-N    		 CC(C)CC(C(=O)NC(CC1CCNC1=O)C(O)S(=O)(=O)
    O)NC(=O)OCC23CC4CC(C2)CC(C4)C3; CC(C)C[C
    @@H](C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(O)S(
    =O)(=O)O)NC(=O)OCC23CC4CC(C2)CC(C4)C3; C
    C(C)C[CH](NC(=O)OCC12CC3CC(CC(C3)C1)C2)C
    (=O)N[CH](C[CH]4CCNC4=O)[CH](O)[S](O)(=O
    )=O; CC(C)C[C@H](NC(=O)OCC12CC3CC(CC(C3)
    C1)C2)C(=O)N[C@@H](C[C@@H]4CCNC4=O)[C@@H
    ](O)[S](O)(=O)=O    		 (1S,2S)-2-((S)-2-(((adamantan-1-ylmethoxy)carbonyl)amino)-4-methylpentanamido)-1-hydroxy-3-((S)-2-oxopyrrolidin-3-yl)propane-1-sulfonic acid
    43891
    Y7N
    ZINC000095920886    		 4 C24 H26 N2 O5 InChI=1S/C24H26N2O5/c25-1
    1-5-1-2-8-21(27)26-19-13-
    15-6-3-4-7-17(15)18(19)12
    -16-9-10-20-23(31-14-30-2
    0)22(16)24(28)29/h3-4,6-7
    ,9-10,12,19H,1-2,5,8,11,1
    3-14,25H2,(H,26,27)(H,28,
    29)/b18-12+/t19-/m0/s1;
    FRMVVXQYUFKPPV-GQEMFKIVSA-N    		 NCCCCCC(=O)N[CH]1Cc2ccccc2C1=Cc3ccc4OCOc
    4c3C(O)=O; c1ccc2c(c1)CC(C2=Cc3ccc4c(c3C
    (=O)O)OCO4)NC(=O)CCCCCN; NCCCCCC(=O)N[C@
    H]1Cc2ccccc2\C1=C/c3ccc4OCOc4c3C(O)=O; c
    1ccc\2c(c1)C[C@@H](/C2=C/c3ccc4c(c3C(=O)
    O)OCO4)NC(=O)CCCCCN; O=C(NC2C(/c1ccccc1C
    2)=C/c3ccc4OCOc4c3C(=O)O)CCCCCN    		 5-[(E)-[(2S)-2-(6-azanylhexanoylamino)-2,3-dihydroinden-1-ylidene]methyl]-1,3-benzodioxole-4-carboxylic acid
    43892
    Y7O    		 2 C18 H18 N4 O2 InChI=1S/C18H18N4O2/c1-21
    -16(19-20-18(21)24)12-17(
    23)22(15-10-6-3-7-11-15)1
    3-14-8-4-2-5-9-14/h2-11H,
    12-13H2,1H3,(H,20,24);
    VRIJCYXVAGJSGQ-UHFFFAOYSA-N    		 CN1C(=O)NN=C1CC(=O)N(Cc1ccccc1)c1ccccc1;
    CN1C(=NNC1=O)CC(=O)N(Cc2ccccc2)c3ccccc3
    ; CN1C(=O)NN=C1CC(=O)N(Cc2ccccc2)c3ccccc
    3    		 N-benzyl-2-(4-methyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)-N-phenylacetamide
    43893
    Y7R
    CHEMBL3184169
    ZINC000001719908    		 1 C17 H28 O2 InChI=1S/C17H28O2/c1-14(2
    )8-6-9-15(3)10-7-11-16(4)
    12-13-19-17(5)18/h8,10,12
    H,6-7,9,11,13H2,1-5H3/b15
    -10+,16-12+;
    ZGIGZINMAOQWLX-NCZFFCEISA-N    		 CC(=O)OC\C=C(C)\CC/C=C(C)/CCC=C(C)C; CC(
    =O)OC\C=C(/C)CC\C=C(/C)CC\C=C(/C)C; CC(=
    CCC/C(=C/CC/C(=C/COC(=O)C)/C)/C)C; CC(=C
    CCC(=CCCC(=CCOC(=O)C)C)C)C; CC(=O)OCC=C(
    C)CCC=C(C)CCC=C(C)C    		 (2E,6E)-3,7,11-trimethyldodeca-2,6,10-trien-1-yl acetate;
    (2E,6E)-farnesyl acetate
    43894
    Y7S    		 7 C15 H21 N2 O7 P InChI=1S/C15H21N2O7P/c1-8
    -3-10(15(19)20)4-13(8)17-
    6-12-11(7-24-25(21,22)23)
    5-16-9(2)14(12)18/h4-5,8,
    10,17-18H,3,6-7H2,1-2H3,(
    H,19,20)(H2,21,22,23)/t8-
    ,10+/m0/s1;
    LZIGREAGJMTTOE-WCBMZHEXSA-N    		 C[CH]1C[CH](C=C1NCc2c(O)c(C)ncc2CO[P](O)
    (O)=O)C(O)=O; C[C@H]1C[C@H](C=C1NCc2c(O)
    c(C)ncc2CO[P](O)(O)=O)C(O)=O; Cc1c(c(c(c
    n1)COP(=O)(O)O)CNC2=CC(CC2C)C(=O)O)O; Cc
    1c(c(c(cn1)COP(=O)(O)O)CNC2=C[C@@H](C[C@
    @H]2C)C(=O)O)O; Oc1c(CNC2=CC(CC2C)C(=O)O
    )c(cnc1C)COP(=O)(O)O    		 (1~{R},3~{S},4~{R})-3-methyl-4-[[2-methyl-3-oxidanyl-5-(phosphonooxymethyl)pyridin-4-yl]methylamino]cyclopentane-1-carboxylic acid
    43895
    Y7T    		 1 C25 H23 F N8 O2 InChI=1S/C25H23FN8O2/c1-1
    7(35)31-6-8-32(9-7-31)21-
    4-5-24-22(11-21)25(36)33(
    16-28-24)14-20-15-34(30-2
    9-20)13-18-2-3-19(12-27)2
    3(26)10-18/h2-5,10-11,15-
    16H,6-9,13-14H2,1H3;
    FALMHAHJTTZSNA-UHFFFAOYSA-N    		 CC(=O)N1CCN(CC1)c1ccc2N=CN(Cc3cn(Cc4cc(F
    )c(C#N)cc4)nn3)C(=O)c2c1; CC(=O)N1CCN(CC
    1)c2ccc3c(c2)C(=O)N(C=N3)Cc4cn(nn4)Cc5cc
    c(c(c5)F)C#N; CC(=O)N1CCN(CC1)c2ccc3N=CN
    (Cc4cn(Cc5ccc(C#N)c(F)c5)nn4)C(=O)c3c2    		 4-[(4-{[6-(4-acetylpiperazin-1-yl)-4-oxoquinazolin-3(4H)-yl]methyl}-1H-1,2,3-triazol-1-yl)methyl]-2-fluorobenzonitrile
    43896
    Y7U    		 2 C9 H10 F2 N2 O5 InChI=1S/C9H10F2N2O5/c10-
    9(11)6(16)4(3-14)18-7(9)1
    3-2-1-5(15)12-8(13)17/h1-
    2,4,6-7,14,16H,3H2,(H,12,
    15,17);
    FIRDBEQIJQERSE-UHFFFAOYSA-N    		 C1=CN(C(=O)NC1=O)C2C(C(C(O2)CO)O)(F)F; C
    1=CN(C(=O)NC1=O)[C@H]2C([C@@H]([C@H](O2)
    CO)O)(F)F; OC[CH]1O[CH](N2C=CC(=O)NC2=O)
    C(F)(F)[CH]1O; OC[C@H]1O[C@@H](N2C=CC(=O
    )NC2=O)C(F)(F)[C@@H]1O    		 2',2'-Difluorodeoxyuridine;
    1-[(2~{R},4~{R},5~{R})-3,3-bis(fluoranyl)-5-(hydroxymethyl)-4-oxidanyl-oxolan-2-yl]pyrimidine-2,4-dione
    43897
    Y7V
    ZINC000000407029    		 1 C6 H4 F I InChI=1S/C6H4FI/c7-5-2-1-
    3-6(8)4-5/h1-4H;
    VSKSBSORLCDRHS-UHFFFAOYSA-N    		 Fc1cccc(I)c1; c1cc(cc(c1)I)F 1-fluoranyl-3-iodanyl-benzene
    43898
    Y7W
    CHEMBL4650485
    DB17472    		 2 C22 H21 F4 N5 O3 InChI=1S/C22H21F4N5O3/c1-
    11(22(24,25)26)31-19(27)1
    7(20(28)32)18(30-31)13-5-
    3-12(4-6-13)10-29-21(33)1
    5-9-14(23)7-8-16(15)34-2/
    h3-9,11H,10,27H2,1-2H3,(H
    2,28,32)(H,29,33)/t11-/m0
    /s1;
    FWZAWAUZXYCBKZ-NSHDSACASA-N    		 COc1ccc(F)cc1C(=O)NCc2ccc(cc2)c3nn([C@@H
    ](C)C(F)(F)F)c(N)c3C(N)=O; COc1ccc(F)cc1
    C(=O)NCc2ccc(cc2)c3nn([CH](C)C(F)(F)F)c(
    N)c3C(N)=O; CC(C(F)(F)F)n1c(c(c(n1)c2ccc
    (cc2)CNC(=O)c3cc(ccc3OC)F)C(=O)N)N; C[C@
    @H](C(F)(F)F)n1c(c(c(n1)c2ccc(cc2)CNC(=O
    )c3cc(ccc3OC)F)C(=O)N)N; FC(F)(F)C(C)n1n
    c(c2ccc(CNC(=O)c3cc(F)ccc3OC)cc2)c(c1N)C
    (N)=O    		 pirtobrutinib;
    5-amino-3-{4-[(5-fluoro-2-methoxybenzamido)methyl]phenyl}-1-[(2S)-1,1,1-trifluoropropan-2-yl]-1H-pyrazole-4-carboxamide
    43899
    Y7X    		 1 C11 H7 Br F3 N3 InChI=1S/C11H7BrF3N3/c12-
    9-10(16)17-5-8(18-9)6-1-3
    -7(4-2-6)11(13,14)15/h1-5
    H,(H2,16,17);
    SHQIPPUSGCYKMU-UHFFFAOYSA-N    		 Brc1nc(cnc1N)c1ccc(cc1)C(F)(F)F; c1cc(cc
    c1c2cnc(c(n2)Br)N)C(F)(F)F; Nc1ncc(nc1Br
    )c2ccc(cc2)C(F)(F)F    		 3-bromo-5-[4-(trifluoromethyl)phenyl]pyrazin-2-amine
    43900
    Y7Y    		 1 C13 H20 N2 O5 S InChI=1S/C13H20N2O5S/c1-1
    9-10(16)6-4-3-5-9-11-8(7-
    21-9)15(12(17)14-11)13(18
    )20-2/h8-9,11H,3-7H2,1-2H
    3,(H,14,17)/t8-,9-,11-/m0
    /s1;
    BNKOHWLXGAGMAQ-QXEWZRGKSA-N    		 COC(=O)CCCCC1C2C(CS1)N(C(=O)N2)C(=O)OC;
    COC(=O)CCCC[C@H]1[C@@H]2[C@H](CS1)N(C(=O
    )N2)C(=O)OC; COC(=O)CCCC[C@@H]1SC[C@H]2[
    C@@H]1NC(=O)N2C(=O)OC; O=C(OC)CCCCC1SCC2
    N(C(=O)OC)C(=O)NC12; COC(=O)CCCC[CH]1SC[
    CH]2[CH]1NC(=O)N2C(=O)OC    		 methyl (3aS,4S,6aR)-4-(5-methoxy-5-oxopentyl)-2-oxohexahydro-1H-thieno[3,4-d]imidazole-1-carboxylate
    43901
    Y80
    CHEMBL3589468
    ZINC000013847054    		 1 C24 H20 N2 O3 InChI=1S/C24H20N2O3/c1-29
    -19-13-11-17(12-14-19)15-
    20(18-7-3-2-4-8-18)24(28)
    26-16-23(27)25-21-9-5-6-1
    0-22(21)26/h2-15H,16H2,1H
    3,(H,25,27)/b20-15+;
    WQITZMVRSQPEBE-HMMYKYKNSA-N    		 O=C1CN(c2c(N1)cccc2)C(=O)C(c3ccccc3)=[C@
    H]c4ccc(cc4)OC; COc1ccc(cc1)C=C(C(=O)N2C
    C(=O)Nc3ccccc23)c4ccccc4; COc1ccc(cc1)\C
    =C(\C(=O)N2CC(=O)Nc3ccccc23)c4ccccc4; CO
    c1ccc(cc1)C=C(c2ccccc2)C(=O)N3CC(=O)Nc4c
    3cccc4; COc1ccc(cc1)/C=C(\c2ccccc2)/C(=O
    )N3CC(=O)Nc4c3cccc4    		 4-[(2E)-3-(4-methoxyphenyl)-2-phenylprop-2-enoyl]-3,4-dihydroquinoxalin-2(1H)-one
    43902
    Y81
    CHEMBL3589485    		 1 C20 H15 N3 O2 InChI=1S/C20H15N3O2/c24-1
    9-13-23(18-9-5-4-8-17(18)
    22-19)20(25)16-10-15(11-2
    1-12-16)14-6-2-1-3-7-14/h
    1-12H,13H2,(H,22,24);
    JAGBWIHWQBQGAX-UHFFFAOYSA-N    		 O=C1CN(C(=O)c2cncc(c2)c3ccccc3)c4ccccc4N
    1; c1ccc(cc1)c2cc(cnc2)C(=O)N3CC(=O)Nc4c
    3cccc4; O=C(N1CC(Nc2c1cccc2)=O)c3cncc(c3
    )c4ccccc4    		 4-[(5-phenylpyridin-3-yl)carbonyl]-3,4-dihydroquinoxalin-2(1H)-one
    43903
    Y82
    CHEMBL3679408
    ZINC000096169941    		 20 C17 H20 N4 O InChI=1S/C17H20N4O/c22-17
    -12-2-1-3-13-16(12)14(19-
    18-13)6-9-21(17)15-10-20-
    7-4-11(15)5-8-20/h1-3,11,
    15H,4-10H2,(H,18,19)/t15-
    /m1/s1;
    WHLXDRXTKZLGFK-OAHLLOKOSA-N    		 O=C1c2cccc3[NH]nc(CCN1C1CN4CCC1CC4)c23;
    c1cc2c3c(c1)[nH]nc3CCN(C2=O)[C@@H]4CN5CC
    C4CC5; O=C1N(CCc2n[nH]c3cccc1c23)[CH]4CN
    5CCC4CC5; O=C1N(CCc2n[nH]c3cccc1c23)[C@@
    H]4CN5CCC4CC5; c1cc2c3c(c1)[nH]nc3CCN(C2
    =O)C4CN5CCC4CC5    		 5-[(1R,3S,4R)-1-azabicyclo[2.2.2]octan-3-yl]-1,3,4,5-tetrahydro-6H-azepino[5,4,3-cd]indazol-6-one
    43904
    Y83    		 1 C31 H37 N5 O3 S InChI=1S/C31H37N5O3S/c1-3
    1(2,3)39-30(38)36-25(16-2
    3-19-33-27-14-8-7-13-26(2
    3)27)20-40-21-28(35-24-11
    -5-4-6-12-24)29(37)34-18-
    22-10-9-15-32-17-22/h4-15
    ,17,19,25,28,33,35H,16,18
    ,20-21H2,1-3H3,(H,34,37)(
    H,36,38)/t25-,28+/m0/s1;
    YCHZAYWZVPKZNW-LBNVMWSVSA-N    		 CC(C)(C)OC(=O)N[C@@H](Cc1c[nH]c2c1cccc2)
    CSC[C@H](C(=O)NCc3cccnc3)Nc4ccccc4; CC(C
    )(C)OC(=O)NC(CSCC(C(=O)NCc1cnccc1)Nc2ccc
    cc2)Cc4c3c(cccc3)nc4; CC(C)(C)OC(=O)N[C@
    H](CSC[C@@H](Nc1ccccc1)C(=O)NCc2cccnc2)C
    c3c[nH]c4ccccc34; CC(C)(C)OC(=O)NC(Cc1c[
    nH]c2c1cccc2)CSCC(C(=O)NCc3cccnc3)Nc4ccc
    cc4; CC(C)(C)OC(=O)N[CH](CSC[CH](Nc1cccc
    c1)C(=O)NCc2cccnc2)Cc3c[nH]c4ccccc34    		 tert-butyl [(2S)-1-(1H-indol-3-yl)-3-{[(2S)-3-oxo-2-(phenylamino)-3-{[(pyridin-3-yl)methyl]amino}propyl]sulfanyl}propan-2-yl]carbamate
    43905
    Y84
    ZINC000001680348    		 1 C10 H7 F InChI=1S/C10H7F/c11-10-7-
    3-5-8-4-1-2-6-9(8)10/h1-7
    H;
    CWLKTJOTWITYSI-UHFFFAOYSA-N    		 Fc1cccc2ccccc12; c1ccc2c(c1)cccc2F 1-fluoranylnaphthalene
    43906
    Y85    		 1 C17 H20 Cl N O InChI=1S/C17H20ClNO/c1-12
    -9-16(14(10-15(12)18)17(2
    ,3)4)20-11-13-7-5-6-8-19-
    13/h5-10H,11H2,1-4H3;
    KQIGLGDKJBBQKD-UHFFFAOYSA-N    		 Cc1cc(c(cc1Cl)C(C)(C)C)OCc2ccccn2; Cc1cc
    (OCc2ccccn2)c(cc1Cl)C(C)(C)C; CC(C)(C)c1
    cc(Cl)c(C)cc1OCc1ccccn1    		 2-[(2-tert-butyl-4-chloro-5-methylphenoxy)methyl]pyridine
    43907
    Y86    		 2 C40 H73 O8 P InChI=1S/C40H73O8P/c1-3-5
    -7-9-11-13-15-17-19-21-23
    -25-27-29-31-33-35-40(42)
    48-38(37-47-49(43,44)45)3
    6-46-39(41)34-32-30-28-26
    -24-22-20-18-16-14-12-10-
    8-6-4-2/h6,8,12,14,18,20,
    38H,3-5,7,9-11,13,15-17,1
    9,21-37H2,1-2H3,(H2,43,44
    ,45)/b8-6+,14-12-,20-18-/
    t38-/m1/s1;
    KFUUFNCFVCOTMA-YBEDGUJDSA-N    		 O=C(OC(COP(O)(O)=O)COC(=O)CCCCCCC/C=C\C/
    C=C\C\C=C\CC)CCCCCCCCCCCCCCCCCC; CCCCCCC
    CCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC/C=
    C\C/C=C\C/C=C/CC)COP(=O)(O)O; CCCCCCCCCC
    CCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC/C=C\C
    \C=C/C/C=C/CC)CO[P](O)(O)=O; CCCCCCCCCCC
    CCCCCCCC(=O)OC(COC(=O)CCCCCCCC=CCC=CCC=C
    CC)COP(=O)(O)O; CCCCCCCCCCCCCCCCCCC(=O)O
    [CH](COC(=O)CCCCCCCC=CCC=CCC=CCC)CO[P](O
    )(O)=O    		 [(2~{R})-1-[(9~{Z},12~{Z},15~{E})-octadeca-9,12,15-trienoyl]oxy-3-phosphonooxy-propan-2-yl] nonadecanoate
    43908
    Y87
    CHEMBL1876826
    ZINC000000402617    		 1 C6 H4 Br F InChI=1S/C6H4BrF/c7-5-1-3
    -6(8)4-2-5/h1-4H;
    AITNMTXHTIIIBB-UHFFFAOYSA-N    		 c1cc(ccc1F)Br; Fc1ccc(Br)cc1 1-bromanyl-4-fluoranyl-benzene
    43909
    Y88    		 1 C20 H20 F3 N5 O InChI=1S/C20H20F3N5O/c1-1
    4(20(21,22)23)16-4-2-15(3
    -5-16)12-19(29)28-10-8-27
    (9-11-28)18-7-6-17(13-24)
    25-26-18/h2-7,14H,8-12H2,
    1H3/t14-/m1/s1;
    VYMLCXOMLAPNOR-CQSZACIVSA-N    		 C[C@H](c1ccc(CC(=O)N2CCN(CC2)c3ccc(nn3)C
    #N)cc1)C(F)(F)F; O=C(Cc1ccc(cc1)C(C)C(F)
    (F)F)N1CCN(CC1)c1ccc(C#N)nn1; C[CH](c1cc
    c(CC(=O)N2CCN(CC2)c3ccc(nn3)C#N)cc1)C(F)
    (F)F; C[C@H](c1ccc(cc1)CC(=O)N2CCN(CC2)c
    3ccc(nn3)C#N)C(F)(F)F; CC(c1ccc(cc1)CC(=
    O)N2CCN(CC2)c3ccc(nn3)C#N)C(F)(F)F    		 6-[4-({4-[(2R)-1,1,1-trifluoropropan-2-yl]phenyl}acetyl)piperazin-1-yl]pyridazine-3-carbonitrile
    43910
    Y89    		 1 C19 H21 Cl N4 O InChI=1S/C19H21ClN4O/c20-
    17-7-8-18(22-21-17)23-9-1
    1-24(12-10-23)19(25)13-14
    -1-3-15(4-2-14)16-5-6-16/
    h1-4,7-8,16H,5-6,9-13H2;
    OKOBREVQPHXIFW-UHFFFAOYSA-N    		 Clc1ccc(nn1)N2CCN(CC2)C(=O)Cc3ccc(cc3)C4
    CC4; c1cc(ccc1CC(=O)N2CCN(CC2)c3ccc(nn3)
    Cl)C4CC4; O=C(Cc1ccc(cc1)C1CC1)N1CCN(CC1
    )c1ccc(Cl)nn1    		 1-[4-(6-chloropyridazin-3-yl)piperazin-1-yl]-2-(4-cyclopropylphenyl)ethan-1-one
    43911
    Y8A
    CHEMBL4758939    		 4 C20 H19 Cl N2 O InChI=1S/C20H19ClN2O/c1-1
    3-20-17(9-10-22-13)18-11-
    16(24-2)7-8-19(18)23(20)1
    2-14-3-5-15(21)6-4-14/h3-
    8,11H,9-10,12H2,1-2H3;
    SRMUEFRMPPZYOH-UHFFFAOYSA-N    		 COc1ccc2n(Cc3ccc(Cl)cc3)c4C(=NCCc4c2c1)C
    ; c1c2c(ccc1OC)n(c3c2CCN=C3C)Cc4ccc(cc4)
    Cl; CC1=NCCc2c1n(c3c2cc(cc3)OC)Cc4ccc(cc
    4)Cl    		 9-[(4-chlorophenyl)methyl]-6-methoxy-1-methyl-4,9-dihydro-3H-beta-carboline
    43912
    Y8C
    ZINC000116450174    		 1 C19 H21 Cl N6 O InChI=1S/C19H21ClN6O/c20-
    13-3-1-4-14(9-13)22-10-17
    (27)25-15-5-2-8-26(11-15)
    19-16-6-7-21-18(16)23-12-
    24-19/h1,3-4,6-7,9,12,15,
    22H,2,5,8,10-11H2,(H,25,2
    7)(H,21,23,24)/t15-/m1/s1;
    SPSNKQVUYDXOGY-OAHLLOKOSA-N    		 c1cc(cc(c1)Cl)NCC(=O)N[C@@H]2CCCN(C2)c3c
    4cc[nH]c4ncn3; Clc1cccc(c1)NCC(=O)NC1CCC
    N(C1)c1ncnc2[NH]ccc12; Clc1cccc(NCC(=O)N
    [CH]2CCCN(C2)c3ncnc4[nH]ccc34)c1; Clc1cc
    cc(NCC(=O)N[C@@H]2CCCN(C2)c3ncnc4[nH]ccc
    34)c1; c1cc(cc(c1)Cl)NCC(=O)NC2CCCN(C2)c
    3c4cc[nH]c4ncn3    		 N~2~-(3-chlorophenyl)-N-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]glycinamide
    43913
    Y8D
    ZINC000000407030    		 1 C6 H4 F I InChI=1S/C6H4FI/c7-5-1-3-
    6(8)4-2-5/h1-4H;
    KGNQDBQYEBMPFZ-UHFFFAOYSA-N    		 Fc1ccc(I)cc1; c1cc(ccc1F)I 1-fluoranyl-4-iodanyl-benzene
    43914
    Y8E    		 1 C21 H23 Cl N4 O4 InChI=1S/C21H23ClN4O4/c1-
    13-9-18(30-12-19-24-25-21
    (28)26(19)2)16(11-17(13)2
    2)14-5-4-6-15(10-14)20(27
    )23-7-8-29-3/h4-6,9-11H,7
    -8,12H2,1-3H3,(H,23,27)(H
    ,25,28);
    MTQYJJZLFPTHLU-UHFFFAOYSA-N    		 Cc1cc(c(cc1Cl)c2cccc(c2)C(=O)NCCOC)OCC3=
    NNC(=O)N3C; COCCNC(=O)c1cccc(c1)c2cc(Cl)
    c(C)cc2OCC3=NNC(=O)N3C; COCCNC(=O)c1cccc
    (c1)c1cc(Cl)c(C)cc1OCC1=NNC(=O)N1C    		 (1M)-5'-chloro-N-(2-methoxyethyl)-4'-methyl-2'-[(4-methyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)methoxy][1,1'-biphenyl]-3-carboxamide
    43915
    Y8F    		 2 C28 H55 O8 P InChI=1S/C28H55O8P/c1-3-5
    -7-9-11-13-15-17-19-21-23
    -28(30)36-26(25-35-37(31,
    32)33)24-34-27(29)22-20-1
    8-16-14-12-10-8-6-4-2/h26
    H,3-25H2,1-2H3,(H2,31,32,
    33)/t26-/m0/s1;
    HSXSRFZJKUWGTG-SANMLTNESA-N    		 CCCCCCCCCCCCC(=O)O[CH](COC(=O)CCCCCCCCCC
    C)CO[P](O)(O)=O; CCCCCCCCCCCCC(=O)O[C@@H
    ](COC(=O)CCCCCCCCCCC)CO[P](O)(O)=O; CCCC
    CCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCC)COP(=
    O)(O)O; CCCCCCCCCCCCC(=O)O[C@@H](COC(=O)
    CCCCCCCCCCC)COP(=O)(O)O    		 [(2~{S})-1-dodecanoyloxy-3-phosphonooxy-propan-2-yl] tridecanoate
    43916
    Y8G
    ZINC000002004015    		 1 C8 H12 S InChI=1S/C8H12S/c1-2-3-5-
    8-6-4-7-9-8/h4,6-7H,2-3,5
    H2,1H3;
    MNDZHERKKXUTOE-UHFFFAOYSA-N    		 CCCCc1cccs1; CCCCc1sccc1 2-butylthiophene
    43917
    Y8H    		 1 C21 H24 Cl2 N6 O InChI=1S/C21H24Cl2N6O/c1-
    28(21-18-5-6-24-20(18)26-
    13-27-21)17-4-2-3-7-29(12
    -17)19(30)11-25-16-9-14(2
    2)8-15(23)10-16/h5-6,8-10
    ,13,17,25H,2-4,7,11-12H2,
    1H3,(H,24,26,27)/t17-/m1/
    s1;
    OGVYBLOWEVEGIK-QGZVFWFLSA-N    		 CN(c1c2cc[nH]c2ncn1)C3CCCCN(C3)C(=O)CNc4
    cc(cc(c4)Cl)Cl; CN(c1c2cc[nH]c2ncn1)[C@@
    H]3CCCCN(C3)C(=O)CNc4cc(cc(c4)Cl)Cl; CN(
    [CH]1CCCCN(C1)C(=O)CNc2cc(Cl)cc(Cl)c2)c3
    ncnc4[nH]ccc34; CN([C@@H]1CCCCN(C1)C(=O)
    CNc2cc(Cl)cc(Cl)c2)c3ncnc4[nH]ccc34; O=C
    (CNc1cc(Cl)cc(Cl)c1)N1CCCCC(C1)N(C)c1ncn
    c2[NH]ccc21    		 2-(3,5-dichloroanilino)-1-{(3R)-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]azepan-1-yl}ethan-1-one
    43918
    Y8I
    CHEMBL186858
    ZINC000000358476    		 8 C6 H4 Br2 O InChI=1S/C6H4Br2O/c7-4-1-
    2-6(9)5(8)3-4/h1-3,9H;
    FAXWFCTVSHEODL-UHFFFAOYSA-N    		 c1cc(c(cc1Br)Br)O; Oc1ccc(Br)cc1Br 2,4-bis(bromanyl)phenol
    43919
    Y8J
    ZINC000002034874    		 1 C9 H13 N InChI=1S/C9H13N/c1-2-3-5-
    9-6-4-7-10-8-9/h4,6-8H,2-
    3,5H2,1H3;
    QSNMFWFDOFQASV-UHFFFAOYSA-N    		 CCCCc1cccnc1 3-butylpyridine
    43920
    Y8K    		 1 C23 H24 F3 N3 O6 S InChI=1S/C23H24F3N3O6S/c1
    -22-13-28(20(30)16-4-8-19
    (9-5-16)36(27,32)33)10-17
    (22)11-29(14-22)21(31)34-
    12-15-2-6-18(7-3-15)35-23
    (24,25)26/h2-9,17H,10-14H
    2,1H3,(H2,27,32,33)/t17?,
    22-/m1/s1;
    BGHGKELMYMNCFY-IVAFLUGOSA-N    		 C[C]12CN(C[CH]1CN(C2)C(=O)c3ccc(cc3)[S](
    N)(=O)=O)C(=O)OCc4ccc(OC(F)(F)F)cc4; CC1
    2CN(CC1CN(C2)C(=O)OCc3ccc(cc3)OC(F)(F)F)
    C(=O)c4ccc(cc4)S(=O)(=O)N; C[C@@]12CN(C[
    C@H]1CN(C2)C(=O)c3ccc(cc3)[S](N)(=O)=O)C
    (=O)OCc4ccc(OC(F)(F)F)cc4; C[C@]12CN(C[C
    @@H]1CN(C2)C(=O)OCc3ccc(cc3)OC(F)(F)F)C(
    =O)c4ccc(cc4)S(=O)(=O)N; NS(=O)(=O)c1ccc
    (cc1)C(=O)N1CC2CN(CC2(C)C1)C(=O)OCc1ccc(
    OC(F)(F)F)cc1    		 [4-(trifluoromethoxy)phenyl]methyl (3aR,6aS)-3a-methyl-5-(4-sulfamoylbenzoyl)hexahydropyrrolo[3,4-c]pyrrole-2(1H)-carboxylate
    43921
    Y8L
    ZINC000095921426    		 1 C19 H22 N6 O S InChI=1S/C19H22N6OS/c1-13
    -17(27-19(26)24(13)2)16-7
    -8-21-18(23-16)22-14-3-5-
    15(6-4-14)25-11-9-20-10-1
    2-25/h3,5-8,20H,4,9-12H2,
    1-2H3/b22-14+;
    SNCJEJRBHBIGKH-HYARGMPZSA-N    		 CC1=C(SC(=O)N1C)c2ccnc(n2)N=C3CC=C(C=C3)
    N4CCNCC4; O=C4SC(c3nc(/N=C2\C=CC(N1CCNCC
    1)=CC2)ncc3)=C(N4C)C; CN1C(=O)SC(=C1C)c2
    ccnc(N=C3CC=C(C=C3)N4CCNCC4)n2    		 3,4-DIMETHYL-5-(2-{[(1Z)-4-PIPERAZIN-1-YLCYCLOHEXA-2,4-DIEN-1-YLIDENE]AMINO}PYRIMIDIN-4-YL)-1,3-THIAZOL-2(3H)-ONE
    43922
    Y8M
    ZINC000039290761    		 1 C15 H17 N InChI=1S/C15H17N/c16-15-1
    1-9-14(10-12-15)8-4-7-13-
    5-2-1-3-6-13/h1-3,5-6,9-1
    2H,4,7-8,16H2;
    DKHXRITYSLFMSU-UHFFFAOYSA-N    		 c1ccc(cc1)CCCc2ccc(cc2)N; Nc1ccc(CCCc2cc
    ccc2)cc1    		 4-(3-phenylpropyl)aniline
    43923
    Y8N    		 5 C35 H35 F6 N7 O2 S InChI=1S/C35H35F6N7O2S/c1
    -4-25(49)47-13-18(3)48(14
    -17(47)2)32-21-10-23(35(3
    9,40)41)27(20-6-7-24(37)3
    0-26(20)22(12-42)31(43)51
    -30)28(38)29(21)44-33(45-
    32)50-16-34-8-5-9-46(34)1
    5-19(36)11-34/h6-7,10,17-
    19H,4-5,8-9,11,13-16,43H2
    ,1-3H3/t17-,18+,19-,34+/m
    1/s1;
    DWYHZCOHGXYZHA-VHJOERAISA-N    		 CCC(=O)N1C[C@@H](N(C[C@H]1C)c2c3cc(c(c(c
    3nc(n2)OC[C@@]45CCCN4C[C@@H](C5)F)F)c6cc
    c(c7c6c(c(s7)N)C#N)F)C(F)(F)F)C; CCC(=O)
    N1CC(C)N(CC1C)c1nc(OCC23CCCN3CC(F)C2)nc2
    c1cc(c(c1ccc(F)c3sc(N)c(C#N)c13)c2F)C(F)
    (F)F; CCC(=O)N1C[CH](C)N(C[CH]1C)c2nc(OC
    [C]34CCCN3C[CH](F)C4)nc5c(F)c(c6ccc(F)c7
    sc(N)c(C#N)c67)c(cc25)C(F)(F)F; CCC(=O)N
    1CC(N(CC1C)c2c3cc(c(c(c3nc(n2)OCC45CCCN4
    CC(C5)F)F)c6ccc(c7c6c(c(s7)N)C#N)F)C(F)(
    F)F)C; CCC(=O)N1C[C@H](C)N(C[C@H]1C)c2nc
    (OC[C@@]34CCCN3C[C@H](F)C4)nc5c(F)c(c6cc
    c(F)c7sc(N)c(C#N)c67)c(cc25)C(F)(F)F    		 BBO-8520 (bound form);
    (4P)-2-amino-4-{4-[(2S,5R)-2,5-dimethyl-4-propanoylpiperazin-1-yl]-8-fluoro-2-{[(2R,4R,7aS)-2-fluorotetrahydro-1H-pyrrolizin-7a(5H)-yl]methoxy}-6-(trifluoromethyl)quinazolin-7-yl}-7-fluoro-1-benzothiophene-3-carbonitrile
    43924
    Y8O    		 1 C24 H37 F2 N5 O4 InChI=1S/C24H37F2N5O4/c1-
    23(2,3)17(30-21(34)18(25)
    26)22(35)31-11-14-15(24(1
    4,4)5)16(31)20(33)29-13(1
    0-27)9-12-7-6-8-28-19(12)
    32/h10,12-18,27H,6-9,11H2
    ,1-5H3,(H,28,32)(H,29,33)
    (H,30,34)/b27-10-/t12-,13
    -,14-,15-,16-,17+/m0/s1;
    MSAKMAGHNICQTP-NJLGGNEPSA-N    		 CC1(C2C1C(N(C2)C(=O)C(C(C)(C)C)NC(=O)C(F
    )F)C(=O)NC(CC3CCCNC3=O)C=N)C; [H]/N=C\[C
    @H](C[C@@H]1CCCNC1=O)NC(=O)[C@@H]2[C@@H]
    3[C@@H](C3(C)C)CN2C(=O)[C@H](C(C)(C)C)NC
    (=O)C(F)F; CC(C)(C)[C@H](NC(=O)C(F)F)C(=
    O)N1C[C@H]2[C@@H]([C@H]1C(=O)N[C@@H](C[C
    @@H]3CCCNC3=O)C=N)C2(C)C; CC(C)(C)[CH](N
    C(=O)C(F)F)C(=O)N1C[CH]2[CH]([CH]1C(=O)N
    [CH](C[CH]3CCCNC3=O)C=N)C2(C)C; CC1(C)C2
    C(C(=O)NC(C=N)CC3CCCNC3=O)N(CC21)C(=O)C(
    NC(=O)C(F)F)C(C)(C)C    		 (1R,2S,5S)-3-[N-(difluoroacetyl)-3-methyl-L-valyl]-N-{(1Z,2S)-1-imino-3-[(3S)-2-oxopiperidin-3-yl]propan-2-yl}-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
    43925
    Y8P    		 2 C16 H25 N2 O7 P InChI=1S/C16H25N2O7P/c1-9
    -3-4-11(16(20)21)5-14(9)1
    8-7-13-12(8-25-26(22,23)2
    4)6-17-10(2)15(13)19/h6,9
    ,11,14,18-19H,3-5,7-8H2,1
    -2H3,(H,20,21)(H2,22,23,2
    4)/t9-,11?,14+/m0/s1;
    VMGXIUNFRDERKW-FGBBXPCBSA-N    		 Cc1c(c(c(cn1)COP(=O)(O)O)CN[C@@H]2CC(CC[
    C@@H]2C)C(=O)O)O; C[CH]1CC[CH](C[CH]1NCc
    2c(O)c(C)ncc2CO[P](O)(O)=O)C(O)=O; Cc1c(
    c(c(cn1)COP(=O)(O)O)CNC2CC(CCC2C)C(=O)O)
    O; C[C@H]1CC[C@H](C[C@H]1NCc2c(O)c(C)ncc
    2CO[P](O)(O)=O)C(O)=O; Oc1c(CNC2CC(CCC2C
    )C(=O)O)c(cnc1C)COP(=O)(O)O    		 (3~{S},4~{S})-4-methyl-3-[[2-methyl-3-oxidanyl-5-(phosphonooxymethyl)pyridin-4-yl]methylamino]cyclohexene-1-carboxylic acid
    43926
    Y8Q    		 1 C27 H31 F3 N4 O4 S InChI=1S/C27H31F3N4O4S/c1
    -17-16-39-25(32-17)14-34(
    3)13-19-8-6-10-22(37-4)26
    (19)38-15-24(36)33-21(12-
    23(35)31-2)18-7-5-9-20(11
    -18)27(28,29)30/h5-11,16,
    21H,12-15H2,1-4H3,(H,31,3
    5)(H,33,36);
    GRMFBCFCVUZSEE-UHFFFAOYSA-N    		 Cc1csc(n1)CN(C)Cc2cccc(c2OCC(=O)N[C@@H](
    CC(=O)NC)c3cccc(c3)C(F)(F)F)OC; CNC(=O)C
    [C@H](NC(=O)COc1c(CN(C)Cc2scc(C)n2)cccc1
    OC)c3cccc(c3)C(F)(F)F; CNC(=O)C[CH](NC(=
    O)COc1c(CN(C)Cc2scc(C)n2)cccc1OC)c3cccc(
    c3)C(F)(F)F; Cc1csc(CN(C)Cc2cccc(OC)c2OC
    C(=O)NC(CC(=O)NC)c2cccc(c2)C(F)(F)F)n1;
    Cc1csc(n1)CN(C)Cc2cccc(c2OCC(=O)NC(CC(=O
    )NC)c3cccc(c3)C(F)(F)F)OC    		 (3R)-3-{2-[2-methoxy-6-({methyl[(4-methyl-1,3-thiazol-2-yl)methyl]amino}methyl)phenoxy]acetamido}-N-methyl-3-[3-(trifluoromethyl)phenyl]propanamide
    43927
    Y8R    		 4 C8 H10 O3 InChI=1S/C8H10O3/c1-5(9)8
    -6(10)3-2-4-7(8)11/h10H,2
    -4H2,1H3;
    YKOOMGHHVDVJAY-UHFFFAOYSA-N    		 CC(=O)C1=C(O)CCCC1=O; CC(=O)C1=C(CCCC1=O
    )O    		 2-ethanoyl-3-oxidanyl-cyclohex-2-en-1-one
    43928
    Y8S    		 2 C24 H39 N3 O8 S InChI=1S/C24H39N3O8S/c1-1
    4(2)8-19(27-24(31)35-13-1
    7-10-15-4-3-5-16(9-15)11-
    17)22(29)26-20(23(30)36(3
    2,33)34)12-18-6-7-25-21(1
    8)28/h3-4,14-20,23,30H,5-
    13H2,1-2H3,(H,25,28)(H,26
    ,29)(H,27,31)(H,32,33,34)
    /t15-,16+,17+,18-,19-,20-
    ,23+/m0/s1;
    ZIWRGXZFSGDQST-REFFYEJJSA-N    		 CC(C)C[CH](NC(=O)OC[CH]1C[CH]2CC=C[CH](C
    1)C2)C(=O)N[CH](C[CH]3CCNC3=O)[CH](O)[S]
    (O)(=O)=O; CC(C)C[C@H](NC(=O)OC[C@H]1C[C
    @@H]2CC=C[C@H](C1)C2)C(=O)N[C@@H](C[C@@H
    ]3CCNC3=O)[C@H](O)[S](O)(=O)=O; CC(C)CC(
    C(=O)NC(CC1CCNC1=O)C(O)S(=O)(=O)O)NC(=O)
    OCC2CC3CC=CC(C3)C2; CC(C)C[C@@H](C(=O)N[
    C@@H](C[C@@H]1CCNC1=O)C(O)S(=O)(=O)O)NC(
    =O)OC[C@H]2C[C@@H]3CC=C[C@@H](C3)C2    		 (1R,2S)-2-((S)-2-(((((1R,3S,5S)-bicyclo[3.3.1]non-6-en-3-yl)methoxy)carbonyl)amino)-4-methylpentanamido)-1-hydroxy-3-((S)-2-oxopyrrolidin-3-yl)propane-1-sulfonic acid
    43929
    Y8U    		 1 C23 H23 Cl F N3 O4 InChI=1S/C23H23ClFN3O4/c1
    -23(2,3)32-22(31)27-8-9-2
    8-19(12-27)20(29)26-18-7-
    4-13(10-16(18)21(28)30)15
    -6-5-14(24)11-17(15)25/h4
    -7,10-11,19H,8-9,12H2,1-3
    H3,(H,26,29)/t19-/m1/s1;
    BUYGMXFBMPEQNR-LJQANCHMSA-N    		 CC(C)(C)OC(=O)N1CCN2[CH](C1)C(=O)Nc3ccc(
    cc3C2=O)c4ccc(Cl)cc4F; Clc1ccc(c(F)c1)c1
    ccc2NC(=O)C3CN(CCN3C(=O)c2c1)C(=O)OC(C)(
    C)C; CC(C)(C)OC(=O)N1CCN2[C@H](C1)C(=O)N
    c3ccc(cc3C2=O)c4ccc(Cl)cc4F; CC(C)(C)OC(
    =O)N1CCN2C(C1)C(=O)Nc3ccc(cc3C2=O)c4ccc(
    cc4F)Cl; CC(C)(C)OC(=O)N1CCN2[C@H](C1)C(
    =O)Nc3ccc(cc3C2=O)c4ccc(cc4F)Cl    		 tert-butyl (5S,8M,12aR)-8-(4-chloro-2-fluorophenyl)-6,12-dioxo-3,4,6,11,12,12a-hexahydropyrazino[2,1-c][1,4]benzodiazepine-2(1H)-carboxylate
    43930
    Y8V    		 2 C24 H39 N3 O8 S InChI=1S/C24H39N3O8S/c1-1
    4(2)8-19(27-24(31)35-13-1
    7-10-15-4-3-5-16(9-15)11-
    17)22(29)26-20(23(30)36(3
    2,33)34)12-18-6-7-25-21(1
    8)28/h3-4,14-20,23,30H,5-
    13H2,1-2H3,(H,25,28)(H,26
    ,29)(H,27,31)(H,32,33,34)
    /t15-,16+,17+,18-,19-,20-
    ,23-/m0/s1;
    ZIWRGXZFSGDQST-UIEASHSYSA-N    		 CC(C)C[CH](NC(=O)OC[CH]1C[CH]2CC=C[CH](C
    1)C2)C(=O)N[CH](C[CH]3CCNC3=O)[CH](O)[S]
    (O)(=O)=O; CC(C)C[C@@H](C(=O)N[C@@H](C[C
    @@H]1CCNC1=O)[C@@H](O)S(=O)(=O)O)NC(=O)O
    C[C@H]2C[C@@H]3CC=C[C@@H](C3)C2; CC(C)C[
    C@H](NC(=O)OC[C@H]1C[C@@H]2CC=C[C@H](C1)
    C2)C(=O)N[C@@H](C[C@@H]3CCNC3=O)[C@@H](O
    )[S](O)(=O)=O; CC(C)CC(C(=O)NC(CC1CCNC1=
    O)C(O)S(=O)(=O)O)NC(=O)OCC2CC3CC=CC(C3)C
    2    		 (1S,2S)-2-((S)-2-(((((1R,3S,5S)-bicyclo[3.3.1]non-6-en-3-yl)methoxy)carbonyl)amino)-4-methylpentanamido)-1-hydroxy-3-((S)-2-oxopyrrolidin-3-yl)propane-1-sulfonic acid
    43931
    Y8X    		 1 C15 H13 Cl N2 O InChI=1S/C15H13ClN2O/c1-9
    -4-2-5-10(8-9)14-17-12-7-
    3-6-11(16)13(12)15(19)18-
    14/h2-8,14,17H,1H3,(H,18,
    19)/t14-/m0/s1;
    OBDBCXGMLSMARG-AWEZNQCLSA-N    		 Cc1cccc(c1)[C@H]2Nc3cccc(c3C(=O)N2)Cl; C
    c1cccc(c1)[C@@H]2NC(=O)c3c(Cl)cccc3N2; C
    c1cccc(c1)C1Nc2cccc(Cl)c2C(=O)N1; Cc1ccc
    c(c1)C2Nc3cccc(c3C(=O)N2)Cl; Cc1cccc(c1)
    [CH]2NC(=O)c3c(Cl)cccc3N2    		 (2S)-5-chloro-2-(3-methylphenyl)-2,3-dihydroquinazolin-4(1H)-one
    43932
    Y8Y    		 2 C24 H41 N3 O8 S InChI=1S/C24H41N3O8S/c1-1
    4(2)8-19(27-24(31)35-13-1
    7-10-15-4-3-5-16(9-15)11-
    17)22(29)26-20(23(30)36(3
    2,33)34)12-18-6-7-25-21(1
    8)28/h14-20,23,30H,3-13H2
    ,1-2H3,(H,25,28)(H,26,29)
    (H,27,31)(H,32,33,34)/t15
    -,16+,17+,18-,19-,20-,23+
    /m0/s1;
    PGYROSRJIVXTOE-REFFYEJJSA-N    		 CC(C)C[C@@H](C(=O)N[C@@H](C[C@@H]1CCNC1=
    O)C(O)S(=O)(=O)O)NC(=O)OCC2C[C@@H]3CCC[C
    @@H](C3)C2; CC(C)C[C@H](NC(=O)OC[C@H]1C[
    C@@H]2CCC[C@@H](C2)C1)C(=O)N[C@@H](C[C@@
    H]3CCNC3=O)[C@H](O)[S](O)(=O)=O; CC(C)CC
    (C(=O)NC(CC1CCNC1=O)C(O)S(=O)(=O)O)NC(=O
    )OCC2CC3CCCC(C3)C2; CC(C)C[CH](NC(=O)OC[
    CH]1C[CH]2CCC[CH](C2)C1)C(=O)N[CH](C[CH]
    3CCNC3=O)[CH](O)[S](O)(=O)=O    		 (1R,2S)-2-((S)-2-(((((1R,3r,5S)-bicyclo[3.3.1]nonan-3-yl)methoxy)carbonyl)amino)-4-methylpentanamido)-1-hydroxy-3-((S)-2-oxopyrrolidin-3-yl)propane-1-sulfonic acid
    43933
    Y8Z    		 1 C28 H30 Cl F3 N4 O4 InChI=1S/C28H30ClF3N4O4/c
    1-33-24(37)16-35-11-12-36
    (23(27(35)40)13-17-5-3-2-
    4-6-17)26(39)19-7-9-20(14
    -19)34-25(38)18-8-10-22(2
    9)21(15-18)28(30,31)32/h2
    -6,8,10,15,19-20,23H,7,9,
    11-14,16H2,1H3,(H,33,37)(
    H,34,38)/t19-,20-,23?/m1/
    s1;
    VYTGFXCOUVGDEC-VJOPYQGCSA-N    		 CNC(=O)CN1CCN([C@@H](Cc2ccccc2)C1=O)C(=O
    )[C@H]3CC[C@H](C3)NC(=O)c4ccc(Cl)c(c4)C(
    F)(F)F; O=C(C1CCC(NC(=O)c2ccc(Cl)c(c2)C(
    F)(F)F)C1)N1CCN(CC(=O)NC)C(=O)C1Cc1ccccc
    1; CNC(=O)CN1CCN(C(C1=O)Cc2ccccc2)C(=O)C
    3CCC(C3)NC(=O)c4ccc(c(c4)C(F)(F)F)Cl; CN
    C(=O)CN1CCN([C@H](C1=O)Cc2ccccc2)C(=O)[C
    @H]3CC[C@H](C3)NC(=O)c4ccc(c(c4)C(F)(F)F
    )Cl; CNC(=O)CN1CCN([CH](Cc2ccccc2)C1=O)C
    (=O)[CH]3CC[CH](C3)NC(=O)c4ccc(Cl)c(c4)C
    (F)(F)F    		 N-[(1R,3R)-3-{(2S)-2-benzyl-4-[2-(methylamino)-2-oxoethyl]-3-oxopiperazine-1-carbonyl}cyclopentyl]-4-chloro-3-(trifluoromethyl)benzamide
    43934
    Y90    		 1 C20 H20 F N5 O InChI=1S/C20H20FN5O/c21-1
    8-11-15(14-1-2-14)3-4-16(
    18)12-20(27)26-9-7-25(8-1
    0-26)19-6-5-17(13-22)23-2
    4-19/h3-6,11,14H,1-2,7-10
    ,12H2;
    QDOXEUXHHCGQMM-UHFFFAOYSA-N    		 c1cc(c(cc1C2CC2)F)CC(=O)N3CCN(CC3)c4ccc(
    nn4)C#N; O=C(Cc1ccc(cc1F)C1CC1)N1CCN(CC1
    )c1ccc(C#N)nn1; Fc1cc(ccc1CC(=O)N2CCN(CC
    2)c3ccc(nn3)C#N)C4CC4    		 6-{4-[(4-cyclopropyl-2-fluorophenyl)acetyl]piperazin-1-yl}pyridazine-3-carbonitrile
    43935
    Y91    		 2 C24 H41 N3 O8 S InChI=1S/C24H41N3O8S/c1-1
    4(2)8-19(27-24(31)35-13-1
    7-10-15-4-3-5-16(9-15)11-
    17)22(29)26-20(23(30)36(3
    2,33)34)12-18-6-7-25-21(1
    8)28/h14-20,23,30H,3-13H2
    ,1-2H3,(H,25,28)(H,26,29)
    (H,27,31)(H,32,33,34)/t15
    -,16+,17+,18-,19-,20-,23-
    /m0/s1;
    PGYROSRJIVXTOE-UIEASHSYSA-N    		 CC(C)C[C@H](NC(=O)OC[C@H]1C[C@@H]2CCC[C@
    @H](C2)C1)C(=O)N[C@@H](C[C@@H]3CCNC3=O)[
    C@@H](O)[S](O)(=O)=O; CC(C)C[C@@H](C(=O)
    N[C@@H](C[C@@H]1CCNC1=O)C(O)S(=O)(=O)O)N
    C(=O)OCC2C[C@@H]3CCC[C@@H](C3)C2; CC(C)C
    C(C(=O)NC(CC1CCNC1=O)C(O)S(=O)(=O)O)NC(=
    O)OCC2CC3CCCC(C3)C2; CC(C)C[CH](NC(=O)OC
    [CH]1C[CH]2CCC[CH](C2)C1)C(=O)N[CH](C[CH
    ]3CCNC3=O)[CH](O)[S](O)(=O)=O    		 (1S,2S)-2-((S)-2-(((((1R,3r,5S)-bicyclo[3.3.1]nonan-3-yl)methoxy)carbonyl)amino)-4-methylpentanamido)-1-hydroxy-3-((S)-2-oxopyrrolidin-3-yl)propane-1-sulfonic acid
    43936
    Y92    		 1 C19 H20 Cl F N4 O InChI=1S/C19H20ClFN4O/c20
    -17-5-6-18(23-22-17)24-7-
    9-25(10-8-24)19(26)12-13-
    1-4-15(14-2-3-14)16(21)11
    -13/h1,4-6,11,14H,2-3,7-1
    0,12H2;
    GGZFNPBICDFCKG-UHFFFAOYSA-N    		 Fc1cc(CC(=O)N2CCN(CC2)c3ccc(Cl)nn3)ccc1C
    4CC4; c1cc(c(cc1CC(=O)N2CCN(CC2)c3ccc(nn
    3)Cl)F)C4CC4; O=C(Cc1ccc(C2CC2)c(F)c1)N1
    CCN(CC1)c1ccc(Cl)nn1    		 1-[4-(6-chloropyridazin-3-yl)piperazin-1-yl]-2-(4-cyclopropyl-3-fluorophenyl)ethan-1-one
    43937
    Y93    		 1 C20 H23 Cl N4 O InChI=1S/C20H23ClN4O/c1-1
    4-13-24(19-9-8-18(21)22-2
    3-19)10-11-25(14)20(26)12
    -15-2-4-16(5-3-15)17-6-7-
    17/h2-5,8-9,14,17H,6-7,10
    -13H2,1H3/t14-/m1/s1;
    FXRACXMJXSMNQI-CQSZACIVSA-N    		 O=C(Cc1ccc(cc1)C1CC1)N1CCN(CC1C)c1ccc(Cl
    )nn1; C[C@@H]1CN(CCN1C(=O)Cc2ccc(cc2)C3C
    C3)c4ccc(Cl)nn4; C[CH]1CN(CCN1C(=O)Cc2cc
    c(cc2)C3CC3)c4ccc(Cl)nn4; CC1CN(CCN1C(=O
    )Cc2ccc(cc2)C3CC3)c4ccc(nn4)Cl; C[C@@H]1
    CN(CCN1C(=O)Cc2ccc(cc2)C3CC3)c4ccc(nn4)C
    l    		 1-[(2R)-4-(6-chloropyridazin-3-yl)-2-methylpiperazin-1-yl]-2-(4-cyclopropylphenyl)ethan-1-one
    43938
    Y94    		 1 C24 H25 N3 O2 InChI=1S/C24H25N3O2/c1-4-
    14-25-24(29)27-19-13-12-1
    6(2)22(15-19)23(28)26-17(
    3)20-11-7-9-18-8-5-6-10-2
    1(18)20/h4-13,15,17H,1,14
    H2,2-3H3,(H,26,28)(H2,25,
    27,29)/t17-/m1/s1;
    UPLVMSAQDITPGI-QGZVFWFLSA-N    		 Cc1ccc(cc1C(=O)N[C@H](C)c2cccc3c2cccc3)N
    C(=O)NCC=C; C[CH](NC(=O)c1cc(NC(=O)NCC=C
    )ccc1C)c2cccc3ccccc23; Cc1ccc(cc1C(=O)NC
    (C)c2cccc3c2cccc3)NC(=O)NCC=C; C[C@@H](N
    C(=O)c1cc(NC(=O)NCC=C)ccc1C)c2cccc3ccccc
    23; O=C(Nc1ccc(C)c(c1)C(NC(C)c2cccc3c2cc
    cc3)=O)NC\C=C    		 2-methyl-N-[(1R)-1-(naphthalen-1-yl)ethyl]-5-{[(prop-2-en-1-yl)carbamoyl]amino}benzamide
    43939
    Y95
    CHEMBL5197139    		 1 C22 H22 N4 O3 InChI=1S/C22H22N4O3/c1-13
    -10-11-16(25-22(29)26-21(
    23)28)12-19(13)20(27)24-1
    4(2)17-9-5-7-15-6-3-4-8-1
    8(15)17/h3-12,14H,1-2H3,(
    H,24,27)(H4,23,25,26,28,2
    9)/t14-/m1/s1;
    SIBDGNTYRQIIGV-CQSZACIVSA-N    		 Cc1ccc(cc1C(=O)N[C@H](C)c2cccc3c2cccc3)N
    C(=O)NC(=O)N; C[CH](NC(=O)c1cc(NC(=O)NC(
    N)=O)ccc1C)c2cccc3ccccc23; C[C@@H](NC(=O
    )c1cc(NC(=O)NC(N)=O)ccc1C)c2cccc3ccccc23
    ; Cc1ccc(cc1C(=O)NC(C)c2cccc3c2cccc3)NC(
    =O)NC(=O)N; O=C(NC(Nc1ccc(c(c1)C(NC(C)c2
    cccc3c2cccc3)=O)C)=O)N    		 5-[(carbamoylcarbamoyl)amino]-2-methyl-N-[(1R)-1-(naphthalen-1-yl)ethyl]benzamide
    43940
    Y96    		 2 C21 H20 N2 O2 InChI=1S/C21H20N2O2/c1-14
    -10-11-16(13-22-25)12-20(
    14)21(24)23-15(2)18-9-5-7
    -17-6-3-4-8-19(17)18/h3-1
    3,15,25H,1-2H3,(H,23,24)/
    b22-13+/t15-/m1/s1;
    UTAGJMUNTWRPTE-IKMPRTQCSA-N    		 O=C(c1c(ccc(\C=N\O)c1)C)NC(C)c2cccc3c2cc
    cc3; C[C@@H](NC(=O)c1cc(ccc1C)\C=N\O)c2c
    ccc3ccccc23; Cc1ccc(cc1C(=O)NC(C)c2cccc3
    c2cccc3)C=NO; Cc1ccc(cc1C(=O)N[C@H](C)c2
    cccc3c2cccc3)/C=N/O; C[CH](NC(=O)c1cc(cc
    c1C)C=NO)c2cccc3ccccc23    		 5-[(E)-(hydroxyimino)methyl]-2-methyl-N-[(1R)-1-(naphthalen-1-yl)ethyl]benzamide
    43941
    Y97
    CHEMBL5183892    		 2 C28 H34 N4 O2 S InChI=1S/C28H34N4O2S/c1-1
    8-6-7-22(32-24-14-29-15-2
    4)13-26(18)28(33)31-19(2)
    20-4-3-5-21(12-20)27-9-8-
    25(35-27)16-30-23-10-11-3
    4-17-23/h3-9,12-13,19,23-
    24,29-30,32H,10-11,14-17H
    2,1-2H3,(H,31,33)/t19-,23
    -/m1/s1;
    JZRRCGQQCZGHEA-AUSIDOKSSA-N    		 C[CH](NC(=O)c1cc(NC2CNC2)ccc1C)c3cccc(c3
    )c4sc(CN[CH]5CCOC5)cc4; Cc1ccc(cc1C(=O)N
    [C@H](C)c2cccc(c2)c3ccc(s3)CN[C@@H]4CCOC
    4)NC5CNC5; Cc1ccc(cc1C(=O)NC(C)c2cccc(c2
    )c3ccc(s3)CNC4CCOC4)NC5CNC5; C[C@@H](NC(
    =O)c1cc(NC2CNC2)ccc1C)c3cccc(c3)c4sc(CN[
    C@@H]5CCOC5)cc4    		 5-(azetidin-3-ylamino)-2-methyl-~{N}-[(1~{R})-1-[3-[5-[[[(3~{R})-oxolan-3-yl]amino]methyl]thiophen-2-yl]phenyl]ethyl]benzamide
    43942
    Y99    		 1 C20 H20 F3 N5 O InChI=1S/C20H20F3N5O/c1-1
    4(20(21,22)23)16-4-2-15(3
    -5-16)12-19(29)28-10-8-27
    (9-11-28)18-7-6-17(13-24)
    25-26-18/h2-7,14H,8-12H2,
    1H3/t14-/m0/s1;
    VYMLCXOMLAPNOR-AWEZNQCLSA-N    		 O=C(Cc1ccc(cc1)C(C)C(F)(F)F)N1CCN(CC1)c1
    ccc(C#N)nn1; C[CH](c1ccc(CC(=O)N2CCN(CC2
    )c3ccc(nn3)C#N)cc1)C(F)(F)F; C[C@@H](c1c
    cc(CC(=O)N2CCN(CC2)c3ccc(nn3)C#N)cc1)C(F
    )(F)F; C[C@@H](c1ccc(cc1)CC(=O)N2CCN(CC2
    )c3ccc(nn3)C#N)C(F)(F)F; CC(c1ccc(cc1)CC
    (=O)N2CCN(CC2)c3ccc(nn3)C#N)C(F)(F)F    		 6-[4-({4-[(2S)-1,1,1-trifluoropropan-2-yl]phenyl}acetyl)piperazin-1-yl]pyridazine-3-carbonitrile
    43943
    Y9A
    ZINC000004999773    		 2 C16 H17 N5 O InChI=1S/C16H17N5O/c1-12-
    5-7-13(8-6-12)11-22-15-4-
    2-3-14(9-15)10-17-16-18-2
    0-21-19-16/h2-9H,10-11H2,
    1H3,(H2,17,18,19,20,21);
    HREJSYOOKBBZAB-UHFFFAOYSA-N    		 Cc1ccc(COc2cccc(CNc3[nH]nnn3)c2)cc1; Cc1
    ccc(cc1)COc2cccc(c2)CNc3[nH]nnn3    		 ~{N}-[[3-[(4-methylphenyl)methoxy]phenyl]methyl]-1~{H}-1,2,3,4-tetrazol-5-amine
    43944
    Y9B
    CHEMBL4105330
    ZINC000584905754    		 1 C15 H7 F4 N3 O2 S InChI=1S/C15H7F4N3O2S/c16
    -8-7(6-4-2-1-3-5-6)9(17)1
    1(19)12(10(8)18)20-14(23)
    13-15(24)22-25-21-13/h1-5
    H,(H,20,23)(H,22,24);
    UCKLLJALHASQDA-UHFFFAOYSA-N    		 Oc1nsnc1C(=O)Nc2c(F)c(F)c(c(F)c2F)c3cccc
    c3; c1ccc(cc1)c2c(c(c(c(c2F)F)NC(=O)c3c(
    nsn3)O)F)F    		 4-oxidanyl-~{N}-[2,3,5,6-tetrakis(fluoranyl)-4-phenyl-phenyl]-1,2,5-thiadiazole-3-carboxamide
    43945
    Y9C    		 1 C25 H22 F3 N5 O3 InChI=1S/C25H22F3N5O3/c26
    -25(27,28)36-16-5-1-14(2-
    6-16)3-8-23(34)32-10-17-1
    8(11-32)20-13-33(12-19(17
    )20)24(35)15-4-7-21-22(9-
    15)30-31-29-21/h1-9,17-20
    H,10-13H2,(H,29,30,31)/b8
    -3+/t17-,18+,19+,20-;
    RNTVVANWEGFYEA-FQNXGMEXSA-N    		 FC(F)(F)Oc1ccc(/C=C/C(=O)N2C[C@H]3[C@@H]
    (C2)[C@@H]4CN(C[C@H]34)C(=O)c5ccc6[nH]nn
    c6c5)cc1; FC(F)(F)Oc1ccc(cc1)/C=C/C(=O)N
    1CC2C3CN(CC3C2C1)C(=O)c1cc2nn[NH]c2cc1;
    FC(F)(F)Oc1ccc(C=CC(=O)N2C[CH]3[CH](C2)[
    CH]4CN(C[CH]34)C(=O)c5ccc6[nH]nnc6c5)cc1
    ; c1cc(ccc1/C=C/C(=O)N2C[C@@H]3[C@H](C2)
    [C@@H]4[C@H]3CN(C4)C(=O)c5ccc6c(c5)nn[nH
    ]6)OC(F)(F)F; c1cc(ccc1C=CC(=O)N2CC3C(C2
    )C4C3CN(C4)C(=O)c5ccc6c(c5)nn[nH]6)OC(F)
    (F)F    		 (2E)-1-[(3aR,3bS,6aR,6bS)-5-(1H-benzotriazole-5-carbonyl)octahydrocyclobuta[1,2-c:3,4-c']dipyrrol-2(1H)-yl]-3-[4-(trifluoromethoxy)phenyl]prop-2-en-1-one
    43946
    Y9D    		 6 C36 H45 N7 O3 InChI=1S/C36H45N7O3/c1-6-
    24-19-26-32(33(45-8-3)31(
    24)30-23(4)9-10-28-27(30)
    20-37-40-28)38-35(46-25-1
    1-15-41(5)16-12-25)39-34(
    26)42-17-13-36(14-18-42)2
    1-43(22-36)29(44)7-2/h6,9
    -10,19-20,25H,1,7-8,11-18
    ,21-22H2,2-5H3,(H,37,40);
    CHJQNPXKYWVVNA-UHFFFAOYSA-N    		 CCC(=O)N1CC2(C1)CCN(CC2)c3c4cc(c(c(c4nc(
    n3)OC5CCN(CC5)C)OCC)c6c(ccc7c6cn[nH]7)C)
    C=C; CCOc1c2nc(OC3CCN(C)CC3)nc(N4CCC5(CC
    4)CN(C5)C(=O)CC)c2cc(C=C)c1c6c(C)ccc7[nH
    ]ncc67    		 1-[7-[6-ethenyl-8-ethoxy-7-(5-methyl-1~{H}-indazol-4-yl)-2-(1-methylpiperidin-4-yl)oxy-quinazolin-4-yl]-2,7-diazaspiro[3.5]nonan-2-yl]propan-1-one
    43947
    Y9E
    CHEMBL16281
    ZINC000001845776    		 1 C10 H10 O3 InChI=1S/C10H10O3/c11-9(1
    0(12)13)7-6-8-4-2-1-3-5-8
    /h1-5H,6-7H2,(H,12,13);
    PPKAIMDMNWBOKN-UHFFFAOYSA-N    		 O=C(O)C(=O)CCc1ccccc1; OC(=O)C(=O)CCc1cc
    ccc1; c1ccc(cc1)CCC(=O)C(=O)O    		 2-oxo-4-phenylbutanoic acid
    43948
    Y9F    		 1 C17 H21 N3 O2 InChI=1S/C17H21N3O2/c1-11
    -7-15(14(17(2,3)4)8-12(11
    )9-18)22-10-13-5-6-16(21)
    20-19-13/h7-8H,5-6,10H2,1
    -4H3,(H,20,21);
    QTHRCRHQWVPLAE-UHFFFAOYSA-N    		 Cc1cc(OCC2=NNC(=O)CC2)c(cc1C#N)C(C)(C)C;
    Cc1cc(c(cc1C#N)C(C)(C)C)OCC2=NNC(=O)CC2
    ; CC(C)(C)c1cc(C#N)c(C)cc1OCC=1CCC(=O)NN
    =1    		 5-tert-butyl-2-methyl-4-[(6-oxo-1,4,5,6-tetrahydropyridazin-3-yl)methoxy]benzonitrile
    43949
    Y9G    		 2 C12 H11 F N2 O5 S InChI=1S/C12H11FN2O5S/c13
    -21(19,20)5-4-14-9-3-1-2-
    7-10(9)15-6-8(11(7)16)12(
    17)18/h1-3,6,14H,4-5H2,(H
    ,15,16)(H,17,18);
    IOSKNPKLXSTGAI-UHFFFAOYSA-N    		 OC(=O)C1=CNc2c(NCC[S](F)(=O)=O)cccc2C1=O
    ; c1cc2c(c(c1)NCCS(=O)(=O)F)NC=C(C2=O)C(
    =O)O; FS(=O)(=O)CCNc1cccc2c1NC=C(C2=O)C(
    =O)O    		 8-{[2-(fluorosulfonyl)ethyl]amino}-4-oxo-1,4-dihydroquinoline-3-carboxylic acid
    43950
    Y9H
    CHEMBL3546238
    ZINC000096923150    		 23 C17 H19 F N4 InChI=1S/C17H19FN4/c18-9-
    5-13-6-10-21(11-7-13)16-8
    -12-22-15-4-2-1-3-14(15)1
    9-17(22)20-16/h1-4,8,12-1
    3H,5-7,9-11H2;
    DWSFKWXDRBTTCG-UHFFFAOYSA-N    		 FCCC1CCN(CC1)c2ccn3c(n2)nc4ccccc34; c1cc
    c2c(c1)nc3n2ccc(n3)N4CCC(CC4)CCF; FCCC1C
    CN(CC1)c1nc2nc3ccccc3n2cc1    		 (5S)-2-[4-(2-fluoroethyl)piperidin-1-yl]pyrimido[1,2-a]benzimidazole
    43951
    Y9I    		 1 C20 H19 Cl N6 InChI=1S/C20H19ClN6/c1-12
    -7-23-20(24-8-12)27-10-15
    -9-22-19(26-18(15)11-27)2
    5-17-5-13-2-3-16(21)4-14(
    13)6-17/h2-4,7-9,17H,5-6,
    10-11H2,1H3,(H,22,25,26)/
    t17-/m0/s1;
    UDSIBLYUVLTITO-KRWDZBQOSA-N    		 Cc1cnc(nc1)N2Cc3cnc(nc3C2)NC4Cc5ccc(cc5C
    4)Cl; Cc1cnc(nc1)N2Cc3cnc(nc3C2)N[C@@H]4
    Cc5ccc(cc5C4)Cl; Cc1cnc(nc1)N2Cc3cnc(N[C
    @@H]4Cc5ccc(Cl)cc5C4)nc3C2; Clc1ccc2CC(C
    c2c1)Nc1ncc2CN(Cc2n1)c1ncc(C)cn1; Cc1cnc
    (nc1)N2Cc3cnc(N[CH]4Cc5ccc(Cl)cc5C4)nc3C
    2    		 N-[(2S)-5-chloro-2,3-dihydro-1H-inden-2-yl]-6-(5-methylpyrimidin-2-yl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-2-amine
    43952
    Y9J    		 1 C23 H34 O5 InChI=1S/C23H34O5/c1-2-3-
    4-7-17(24)9-10-18-19-11-1
    5-6-5-8-22(28-14-23(26)27
    )20(15)12-16(19)13-21(18)
    25/h5-6,8,16-19,21,24-25H
    ,2-4,7,9-14H2,1H3,(H,26,2
    7)/t16-,17-,18+,19-,21+/m
    0/s1;
    PAJMKGZZBBTTOY-ZFORQUDYSA-N    		 CCCCCC(CCC1C2Cc3cccc(c3CC2CC1O)OCC(=O)O)
    O; CCCCC[C@H](O)CC[C@H]1[C@H](O)C[C@@H]2
    Cc3c(C[C@H]12)cccc3OCC(O)=O; CCCCC[C@@H]
    (CC[C@@H]1[C@H]2Cc3cccc(c3C[C@H]2C[C@H]1
    O)OCC(=O)O)O; CCCCC[CH](O)CC[CH]1[CH](O)
    C[CH]2Cc3c(C[CH]12)cccc3OCC(O)=O    		 Treprostinil;
    2-[[(1~{R},2~{R},3~{a}~{S},9~{a}~{S})-2-oxidanyl-1-[(3~{S})-3-oxidanyloctyl]-2,3,3~{a},4,9,9~{a}-hexahydro-1~{H}-cyclopenta[g]naphthalen-5-yl]oxy]ethanoic acid
    43953
    Y9K    		 1 C48 H51 N9 O16 P2 InChI=1S/C48H51N9O16P2/c1
    -24-15-32-33(16-25(24)2)5
    7-37(60)18-31(28-13-11-27
    (12-14-28)30-10-6-9-29(17
    -30)26-7-4-3-5-8-26)48(57
    )45(53-47(65)54-46(48)64)
    55(32)19-34(58)39(61)35(5
    9)20-70-74(66,67)73-75(68
    ,69)71-21-36-40(62)41(63)
    44(72-36)56-23-52-38-42(4
    9)50-22-51-43(38)56/h3-17
    ,22-23,31,34-37,39-41,44,
    58-63H,18-21H2,1-2H3,(H,6
    6,67)(H,68,69)(H2,49,50,5
    1)(H,54,64,65)/t31-,34-,3
    5+,36+,37+,39-,40+,41+,44
    +,48-/m0/s1;
    KCNKLMOUYDWXNC-ZPVZEHDYSA-N    		 Cc1cc2c(cc1C)N3C(CC(C34C(=O)NC(=O)N=C4N2
    CC(C(C(COP(=O)(O)OP(=O)(O)OCC5C(C(C(O5)n
    6cnc7c6ncnc7N)O)O)O)O)O)c8ccc(cc8)c9cccc
    (c9)c1ccccc1)O; Cc1cc2c(cc1C)N3[C@@H](C[
    C@H]([C@]34C(=O)NC(=O)N=C4N2C[C@@H]([C@@
    H]([C@@H](COP(=O)(O)OP(=O)(O)OC[C@@H]5[C
    @H]([C@H]([C@@H](O5)n6cnc7c6ncnc7N)O)O)O
    )O)O)c8ccc(cc8)c9cccc(c9)c1ccccc1)O; Cc1
    cc2N(C[CH](O)[CH](O)[CH](O)CO[P](O)(=O)O
    [P](O)(=O)OC[CH]3O[CH]([CH](O)[CH]3O)n4c
    nc5c(N)ncnc45)C6=NC(=O)NC(=O)[C]67[CH](C
    [CH](O)N7c2cc1C)c8ccc(cc8)c9cccc(c9)c%10
    ccccc%10; Cc1cc2N(C[C@H](O)[C@H](O)[C@H]
    (O)CO[P](O)(=O)O[P](O)(=O)OC[C@H]3O[C@H]
    ([C@H](O)[C@@H]3O)n4cnc5c(N)ncnc45)C6=NC
    (=O)NC(=O)[C@]67[C@@H](C[C@@H](O)N7c2cc1
    C)c8ccc(cc8)c9cccc(c9)c%10ccccc%10; Cc1c
    c2c(cc1C)N1C(O)CC(c3ccc(cc3)c3cccc(c3)c3
    ccccc3)C11C(=O)NC(=O)N=C1N2CC(O)C(O)C(O)
    COP(=O)(O)OP(=O)(O)OCC1OC(n2cnc3c(N)ncnc
    32)C(O)C1O    		 [(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2R,3S,4S)-2,3,4-trihydroxy-5-[(1R,3S,3aS,13R)-1-hydroxy-10,11-dimethyl-4,6-dioxo-3-([1~1~,2~1~:2~3~,3~1~-terphenyl]-1~4~-yl)-2,3,5,6-tetrahydro-1H-benzo[g]pyrrolo[2,1-e]pteridin-8(4H)-yl]pentyl dihydrogen diphosphate (non-preferred name)
    43954
    Y9L    		 1 C22 H19 F3 N4 O6 InChI=1S/C22H19F3N4O6/c23
    -22(24,25)35-15-3-1-12(2-
    4-15)11-33-21(32)29-9-13-
    7-28(8-14(13)10-29)19(30)
    17-6-5-16-18(26-17)34-20(
    31)27-16/h1-6,13-14H,7-11
    H2,(H,27,31);
    ORSKKMZURUDUEB-UHFFFAOYSA-N    		 FC(F)(F)Oc1ccc(cc1)COC(=O)N1CC2CN(CC2C1)
    C(=O)c1ccc2NC(=O)Oc2n1; FC(F)(F)Oc1ccc(C
    OC(=O)N2C[CH]3CN(C[CH]3C2)C(=O)c4ccc5NC(
    =O)Oc5n4)cc1; c1cc(ccc1COC(=O)N2C[C@@H]3
    CN(C[C@H]3C2)C(=O)c4ccc5c(n4)OC(=O)N5)OC
    (F)(F)F; FC(F)(F)Oc1ccc(COC(=O)N2C[C@@H]
    3CN(C[C@H]3C2)C(=O)c4ccc5NC(=O)Oc5n4)cc1
    ; c1cc(ccc1COC(=O)N2CC3CN(CC3C2)C(=O)c4c
    cc5c(n4)OC(=O)N5)OC(F)(F)F    		 [4-(trifluoromethoxy)phenyl]methyl (3aR,6aS)-5-(2-oxo-1,2-dihydro[1,3]oxazolo[5,4-b]pyridine-5-carbonyl)hexahydropyrrolo[3,4-c]pyrrole-2(1H)-carboxylate
    43955
    Y9M    		 6 C38 H56 F N5 O7 InChI=1S/C38H56FN5O7/c1-2
    4(27-18-14-11-15-19-27)30
    (42-35(48)31(38(6,7)50)43
    -33(46)28(39)22-37(3,4)5)
    34(47)40-25(2)32(45)41-29
    (20-21-51-9)36(49)44(8)23
    -26-16-12-10-13-17-26/h10
    -19,24-25,28-31,50H,20-23
    H2,1-9H3,(H,40,47)(H,41,4
    5)(H,42,48)(H,43,46)/t24-
    ,25+,28-,29-,30-,31+/m0/s
    1;
    OULWYQHHPPQJBM-AZWKTQJSSA-N    		 C[C@@H](c1ccccc1)[C@@H](C(=O)N[C@H](C)C(
    =O)N[C@@H](CCOC)C(=O)N(C)Cc2ccccc2)NC(=O
    )[C@H](C(C)(C)O)NC(=O)[C@H](CC(C)(C)C)F;
    CC(c1ccccc1)C(C(=O)NC(C)C(=O)NC(CCOC)C(
    =O)N(C)Cc2ccccc2)NC(=O)C(C(C)(C)O)NC(=O)
    C(CC(C)(C)C)F; COCC[C@H](NC(=O)[C@@H](C)
    NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](F
    )CC(C)(C)C)C(C)(C)O)[C@@H](C)c1ccccc1)C(
    =O)N(C)Cc2ccccc2; CN(Cc1ccccc1)C(=O)C(CC
    OC)NC(=O)C(C)NC(=O)C(NC(=O)C(NC(=O)C(F)C
    C(C)(C)C)C(C)(C)O)C(C)c1ccccc1; COCC[CH]
    (NC(=O)[CH](C)NC(=O)[CH](NC(=O)[CH](NC(=
    O)[CH](F)CC(C)(C)C)C(C)(C)O)[CH](C)c1ccc
    cc1)C(=O)N(C)Cc2ccccc2    		 N-[(2S)-2-fluoro-4,4-dimethylpentanoyl]-3-hydroxy-L-valyl-(betaS)-beta-methyl-L-phenylalanyl-D-alanyl-N-benzyl-N,O-dimethyl-L-homoserinamide
    43956
    Y9N    		 2 C38 H40 F2 N6 O5 S InChI=1S/C38H40F2N6O5S/c1
    -24(2)22-46(52(49,50)32-1
    1-9-31(51-4)10-12-32)23-3
    6(47)35(18-26-16-29(39)20
    -30(40)17-26)43-37(48)27-
    8-7-25(3)34(19-27)45-38-4
    2-15-13-33(44-38)28-6-5-1
    4-41-21-28/h5-17,19-21,24
    ,35-36,47H,18,22-23H2,1-4
    H3,(H,43,48)(H,42,44,45)/
    t35-,36+/m0/s1;
    PNZPHOMXHONUJG-MPQUPPDSSA-N    		 COc1ccc(cc1)[S](=O)(=O)N(CC(C)C)C[CH](O)
    [CH](Cc2cc(F)cc(F)c2)NC(=O)c3ccc(C)c(Nc4
    nccc(n4)c5cccnc5)c3; Cc1ccc(cc1Nc2nccc(n
    2)c3cccnc3)C(=O)NC(Cc4cc(cc(c4)F)F)C(CN(
    CC(C)C)S(=O)(=O)c5ccc(cc5)OC)O; COc1ccc(
    cc1)[S](=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](
    Cc2cc(F)cc(F)c2)NC(=O)c3ccc(C)c(Nc4nccc(
    n4)c5cccnc5)c3; COc1ccc(cc1)S(=O)(=O)N(C
    C(C)C)CC(O)C(Cc1cc(F)cc(F)c1)NC(=O)c1cc(
    Nc2nc(ccn2)c2cccnc2)c(C)cc1; Cc1ccc(cc1N
    c2nccc(n2)c3cccnc3)C(=O)N[C@@H](Cc4cc(cc
    (c4)F)F)[C@@H](CN(CC(C)C)S(=O)(=O)c5ccc(
    cc5)OC)O    		 N-{(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(4-methoxybenzene-1-sulfonyl)(2-methylpropyl)amino]butan-2-yl}-4-methyl-3-{[(4M)-4-(pyridin-3-yl)pyrimidin-2-yl]amino}benzamide
    43957
    Y9O    		 1 C22 H23 Cl N4 O4 InChI=1S/C22H23ClN4O4/c1-
    14-10-19(31-13-20-24-25-2
    2(29)26(20)2)17(12-18(14)
    23)15-4-3-5-16(11-15)21(2
    8)27-6-8-30-9-7-27/h3-5,1
    0-12H,6-9,13H2,1-2H3,(H,2
    5,29);
    FUMNXHJNCMFWAW-UHFFFAOYSA-N    		 O=C(c1cccc(c1)c1cc(Cl)c(C)cc1OCC1=NNC(=O
    )N1C)N1CCOCC1; Cc1cc(c(cc1Cl)c2cccc(c2)C
    (=O)N3CCOCC3)OCC4=NNC(=O)N4C; CN1C(=O)NN
    =C1COc2cc(C)c(Cl)cc2c3cccc(c3)C(=O)N4CCO
    CC4    		 5-({[(1M)-5-chloro-4-methyl-3'-(morpholine-4-carbonyl)[1,1'-biphenyl]-2-yl]oxy}methyl)-4-methyl-2,4-dihydro-3H-1,2,4-triazol-3-one
    43958
    Y9P
    CHEMBL4867912    		 2 C9 H13 Cl N4 O InChI=1S/C9H13ClN4O/c1-14
    -9(15)8(10)7(5-12-14)13-6
    -2-3-11-4-6/h5-6,11,13H,2
    -4H2,1H3/t6-/m1/s1;
    VEVITSUXBQZDFS-ZCFIWIBFSA-N    		 CN1C(=O)C(=C(C=N1)NC2CCNC2)Cl; CN1N=CC(=
    C(Cl)C1=O)N[C@@H]2CCNC2; CN1N=CC(=C(Cl)C
    1=O)N[CH]2CCNC2; CN1C(=O)C(=C(C=N1)N[C@@
    H]2CCNC2)Cl    		 4-chloranyl-2-methyl-5-[[(3~{R})-pyrrolidin-3-yl]amino]pyridazin-3-one
    43959
    Y9Q    		 1 C25 H29 N3 O3 InChI=1S/C25H29N3O3/c1-19
    (2)28(15-9-10-16-31-18-23
    (29)30)22-17-26-24(20-11-
    5-3-6-12-20)25(27-22)21-1
    3-7-4-8-14-21/h3-8,11-14,
    17,19H,9-10,15-16,18H2,1-
    2H3,(H,29,30);
    OJQMKCBWYCWFPU-UHFFFAOYSA-N    		 CC(C)N(CCCCOCC(=O)O)c1cnc(c(n1)c2ccccc2)
    c3ccccc3; CC(C)N(CCCCOCC(O)=O)c1cnc(c2cc
    ccc2)c(n1)c3ccccc3    		 2-[4-[(5,6-diphenylpyrazin-2-yl)-propan-2-yl-amino]butoxy]ethanoic acid
    43960
    Y9R    		 2 C37 H41 N7 O4 S InChI=1S/C37H41N7O4S/c1-2
    5(2)23-44(49(47,48)31-15-
    13-30(38)14-16-31)24-35(4
    5)34(20-27-8-5-4-6-9-27)4
    1-36(46)28-12-11-26(3)33(
    21-28)43-37-40-19-17-32(4
    2-37)29-10-7-18-39-22-29/
    h4-19,21-22,25,34-35,45H,
    20,23-24,38H2,1-3H3,(H,41
    ,46)(H,40,42,43)/t34-,35+
    /m0/s1;
    RKIVUCDKNNHGHG-OIDHKYIRSA-N    		 Cc1ccc(cc1Nc2nccc(n2)c3cccnc3)C(=O)N[C@@
    H](Cc4ccccc4)[C@@H](CN(CC(C)C)S(=O)(=O)c
    5ccc(cc5)N)O; Cc1ccc(cc1Nc2nccc(n2)c3ccc
    nc3)C(=O)NC(Cc4ccccc4)C(CN(CC(C)C)S(=O)(
    =O)c5ccc(cc5)N)O; Nc1ccc(cc1)S(=O)(=O)N(
    CC(C)C)CC(O)C(Cc1ccccc1)NC(=O)c1cc(Nc2nc
    (ccn2)c2cccnc2)c(C)cc1; CC(C)CN(C[C@@H](
    O)[C@H](Cc1ccccc1)NC(=O)c2ccc(C)c(Nc3ncc
    c(n3)c4cccnc4)c2)[S](=O)(=O)c5ccc(N)cc5;
    CC(C)CN(C[CH](O)[CH](Cc1ccccc1)NC(=O)c2
    ccc(C)c(Nc3nccc(n3)c4cccnc4)c2)[S](=O)(=
    O)c5ccc(N)cc5    		 N-{(2S,3R)-4-[(4-aminobenzene-1-sulfonyl)(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl}-4-methyl-3-{[(4P)-4-(pyridin-3-yl)pyrimidin-2-yl]amino}benzamide
    43961
    Y9S    		 1 C21 H21 F3 N4 O6 S InChI=1S/C21H21F3N4O6S/c2
    2-21(23,24)34-17-4-1-13(2
    -5-17)12-33-20(30)28-10-1
    5-8-27(9-16(15)11-28)19(2
    9)14-3-6-18(26-7-14)35(25
    ,31)32/h1-7,15-16H,8-12H2
    ,(H2,25,31,32);
    NKXQRZNJQNMELC-UHFFFAOYSA-N    		 c1cc(ccc1COC(=O)N2CC3CN(CC3C2)C(=O)c4ccc
    (nc4)S(=O)(=O)N)OC(F)(F)F; NS(=O)(=O)c1c
    cc(cn1)C(=O)N1CC2CN(CC2C1)C(=O)OCc1ccc(O
    C(F)(F)F)cc1; c1cc(ccc1COC(=O)N2C[C@@H]3
    CN(C[C@H]3C2)C(=O)c4ccc(nc4)S(=O)(=O)N)O
    C(F)(F)F; N[S](=O)(=O)c1ccc(cn1)C(=O)N2C
    [C@H]3CN(C[C@@H]3C2)C(=O)OCc4ccc(OC(F)(F
    )F)cc4; N[S](=O)(=O)c1ccc(cn1)C(=O)N2C[C
    H]3CN(C[CH]3C2)C(=O)OCc4ccc(OC(F)(F)F)cc
    4    		 [4-(trifluoromethoxy)phenyl]methyl (3aR,6aS)-5-(6-sulfamoylpyridine-3-carbonyl)hexahydropyrrolo[3,4-c]pyrrole-2(1H)-carboxylate
    43962
    Y9T    		 4 C22 H25 F3 N4 O3 InChI=1S/C22H25F3N4O3/c1-
    20(2,31)8-9-29-12-13-10-1
    7(14(21(3,4)32)11-16(13)2
    8-29)27-19(30)15-6-5-7-18
    (26-15)22(23,24)25/h5-7,1
    0-12,31-32H,8-9H2,1-4H3,(
    H,27,30);
    NWFPCWIBSBZRGV-UHFFFAOYSA-N    		 CC(C)(O)CCn1cc2cc(NC(=O)c3cccc(n3)C(F)(F
    )F)c(cc2n1)C(C)(C)O; FC(F)(F)c1cccc(n1)C
    (=O)Nc1cc2cn(nc2cc1C(C)(C)O)CCC(C)(C)O;
    CC(C)(CCn1cc2cc(c(cc2n1)C(C)(C)O)NC(=O)c
    3cccc(n3)C(F)(F)F)O    		 N-[2-(3-hydroxy-3-methylbutyl)-6-(2-hydroxypropan-2-yl)-2H-indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide
    43963
    Y9V    		 1 C16 H14 Cl N5 O InChI=1S/C16H14ClN5O/c1-9
    -20-15(23-22-9)12-7-18-16
    (19-8-12)21-14-5-10-2-3-1
    3(17)4-11(10)6-14/h2-4,7-
    8,14H,5-6H2,1H3,(H,18,19,
    21);
    JJQCQNKADMBVHU-UHFFFAOYSA-N    		 Cc1nc(on1)c2cnc(nc2)N[C@@H]3Cc4ccc(cc4C3
    )Cl; Cc1nc(on1)c2cnc(nc2)NC3Cc4ccc(cc4C3
    )Cl; Cc1noc(n1)c2cnc(N[C@@H]3Cc4ccc(Cl)c
    c4C3)nc2; Cc1noc(n1)c2cnc(N[CH]3Cc4ccc(C
    l)cc4C3)nc2; Cc1nc(on1)c1cnc(NC2Cc3ccc(C
    l)cc3C2)nc1    		 N-[(2S)-5-chloro-2,3-dihydro-1H-inden-2-yl]-5-(3-methyl-1,2,4-oxadiazol-5-yl)pyrimidin-2-amine
    43964
    Y9W    		 21 C17 H13 N3 O S InChI=1S/C17H13N3OS/c1-18
    -16-9-6-12(11-19-16)4-2-3
    -5-17-20-14-8-7-13(21)10-
    15(14)22-17/h3,5-11,21H,1
    H3,(H,18,19)/b5-3+;
    SNWJZYJBIVWGKZ-HWKANZROSA-N    		 CNc1ccc(cn1)C#CC=Cc2sc3cc(O)ccc3n2; CNc1
    ccc(cn1)C#C/C=C/c2sc3cc(O)ccc3n2; CNc1cc
    c(cn1)C#C/C=C/c2nc3ccc(cc3s2)O; CNc1ccc(
    cn1)C#CC=Cc2nc3ccc(cc3s2)O    		 2-[(~{E})-4-[6-(methylamino)pyridin-3-yl]but-1-en-3-ynyl]-1,3-benzothiazol-6-ol
    43965
    Y9X
    CHEMBL5270232    		 4 C27 H30 N6 O2 InChI=1S/C27H30N6O2/c1-4-
    8-19-16-20(22-9-6-7-10-23
    (22)26-30-32-33-31-26)17-
    24(25(19)35-15-5-2)29-27(
    34)28-21-13-11-18(3)12-14
    -21/h6-7,9-14,16-17H,4-5,
    8,15H2,1-3H3,(H2,28,29,34
    )(H,30,31,32,33);
    UCPMUXOPKQHTIZ-UHFFFAOYSA-N    		 CCCOc1c(CCC)cc(cc1NC(=O)Nc2ccc(C)cc2)c3c
    cccc3c4[nH]nnn4; CCCc1cc(cc(c1OCCC)NC(=O
    )Nc2ccc(cc2)C)c3ccccc3c4[nH]nnn4; Cc1ccc
    (cc1)NC(=O)Nc1cc(cc(CCC)c1OCCC)c1ccccc1c
    1nnn[NH]1    		 N-(4-methylphenyl)-N'-[(1P,2'P)-4-propoxy-5-propyl-2'-(1H-tetrazol-5-yl)[1,1'-biphenyl]-3-yl]urea
    43966
    Y9Y
    ZINC000000156947    		 4 C12 H15 N O8 InChI=1S/C12H15NO8/c14-5-
    8-9(15)10(16)11(17)12(21-
    8)20-7-3-1-6(2-4-7)13(18)
    19/h1-4,8-12,14-17H,5H2/t
    8-,9+,10+,11-,12+/m0/s1;
    IFBHRQDFSNCLOZ-MTVMDMGHSA-N    		 c1cc(ccc1[N+](=O)[O-])O[C@H]2[C@H]([C@@H
    ]([C@@H]([C@@H](O2)CO)O)O)O; OC[C@@H]1O[
    C@@H](Oc2ccc(cc2)[N+]([O-])=O)[C@@H](O)[
    C@H](O)[C@@H]1O; c1cc(ccc1[N+](=O)[O-])O
    C2C(C(C(C(O2)CO)O)O)O; OC[CH]1O[CH](Oc2c
    cc(cc2)[N+]([O-])=O)[CH](O)[CH](O)[CH]1O    		 paranitrophenyl-alpha-L-galactopyranoside;
    (2~{S},3~{S},4~{R},5~{S},6~{S})-2-(hydroxymethyl)-6-(4-nitrophenoxy)oxane-3,4,5-triol
    43967
    Y9Z
    ZINC000098209631    		 1 C14 H22 N6 O12 P2 InChI=1S/C14H22N6O12P2/c1
    -6(21)16-2-3-29-33(25,26)
    32-34(27,28)30-4-7-9(22)1
    0(23)13(31-7)20-5-17-8-11
    (20)18-14(15)19-12(8)24/h
    5,7,9-10,13,22-23H,2-4H2,
    1H3,(H,16,21)(H,25,26)(H,
    27,28)(H3,15,18,19,24)/t7
    -,9-,10-,13-/m1/s1;
    TYLRZOMDDNITEE-QYVSTXNMSA-N    		 CC(=O)NCCO[P](O)(=O)O[P](O)(=O)OC[CH]1O[
    CH]([CH](O)[CH]1O)n2cnc3C(=O)NC(=Nc23)N;
    CC(=O)NCCOP(=O)(O)OP(=O)(O)OC[C@@H]1[C@
    H]([C@H]([C@@H](O1)n2cnc3c2N=C(NC3=O)N)O
    )O; CC(=O)NCCO[P](O)(=O)O[P](O)(=O)OC[C@
    H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3C(=O)NC
    (=Nc23)N; O=P(OCCNC(=O)C)(O)OP(=O)(O)OCC
    3OC(n2cnc1c2N=C(N)NC1=O)C(O)C3O; CC(=O)N
    CCOP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)n2cnc3c
    2N=C(NC3=O)N)O)O    		 5'-O-[(S)-{[(S)-[2-(acetylamino)ethoxy](hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]guanosine
    43968
    YA0    		 1 C20 H18 N2 O2 S InChI=1S/C20H18N2O2S/c23-
    19-18(25-20(21-19)22-12-4
    -5-13-22)14-15-8-10-17(11
    -9-15)24-16-6-2-1-3-7-16/
    h1-3,6-11,14H,4-5,12-13H2;
    ZNCNWNBJDFDULT-UHFFFAOYSA-N    		 O=C\1N=C(SC\1=C\c2ccc(Oc3ccccc3)cc2)N4CC
    CC4; c1ccc(cc1)Oc2ccc(cc2)/C=C\3/C(=O)N=
    C(S3)N4CCCC4; O=C1N=C(SC1=Cc2ccc(Oc3cccc
    c3)cc2)N4CCCC4; O=C1N=C(S\C1=C/c1ccc(Oc2
    ccccc2)cc1)N1CCCC1; c1ccc(cc1)Oc2ccc(cc2
    )C=C3C(=O)N=C(S3)N4CCCC4    		 (5Z)-5-[(4-phenoxyphenyl)methylidene]-2-(pyrrolidin-1-yl)-1,3-thiazol-4(5H)-one
    43969
    YA1
    CHEMBL3264166
    ZINC000098209632    		 2 C31 H52 O3 InChI=1S/C31H52O3/c1-7-8-
    10-24(16-18-30(4,5)34)21(
    2)26-14-15-27-25(11-9-17-
    31(26,27)6)13-12-23-19-28
    (32)22(3)29(33)20-23/h12-
    13,21,24,26-29,32-34H,3,7
    -11,14-20H2,1-2,4-6H3/b25
    -13+/t21-,24-,26-,27+,28-
    ,29-,31-/m1/s1;
    RSXHMKSDJHHTDU-PJSVQGINSA-N    		 CCCCC(CCC(C)(C)O)C(C)C1CCC2C1(CCCC2=CC=C
    3CC(C(=C)C(C3)O)O)C; OC3C(=C)\C(O)C/C(=C
    \C=C1/CCCC2(C)C(C(C)C(CCCC)CCC(O)(C)C)CC
    C12)C3; CCCC[CH](CCC(C)(C)O)[CH](C)[CH]1
    CC[CH]2C(CCC[C]12C)=CC=C3C[CH](O)C(=C)[C
    H](O)C3; CCCC[C@H](CCC(C)(C)O)[C@@H](C)[
    C@H]1CC[C@@H]\2[C@@]1(CCC/C2=C\C=C3C[C@H
    ](C(=C)[C@@H](C3)O)O)C; CCCC[C@H](CCC(C)
    (C)O)[C@@H](C)[C@H]1CC[C@H]2C(/CCC[C@]12
    C)=C/C=C3C[C@@H](O)C(=C)[C@H](O)C3    		 (1R,3R,7E,17beta)-17-[(2R,3R)-3-butyl-6-hydroxy-6-methylheptan-2-yl]-2-methylidene-9,10-secoestra-5,7-diene-1,3-diol
    43970
    YA2
    CHEMBL3264168
    ZINC000098209633    		 1 C32 H54 O3 InChI=1S/C32H54O3/c1-7-10
    -12-26(21-32(35,8-2)9-3)2
    2(4)27-16-17-28-25(13-11-
    18-31(27,28)6)15-14-24-19
    -29(33)23(5)30(34)20-24/h
    14-15,22,26-30,33-35H,5,7
    -13,16-21H2,1-4,6H3/b25-1
    5+/t22-,26-,27-,28+,29-,3
    0-,31-/m1/s1;
    OILLQCLQUXHGBN-ZVBNMKQKSA-N    		 CCCCC(CC(CC)(CC)O)C(C)C1CCC2C1(CCCC2=CC=
    C3CC(C(=C)C(C3)O)O)C; CCCC[C@H](CC(CC)(C
    C)O)[C@@H](C)[C@H]1CC[C@@H]\2[C@@]1(CCC/
    C2=C\C=C3C[C@H](C(=C)[C@@H](C3)O)O)C; CC
    CC[C@H](CC(O)(CC)CC)[C@@H](C)[C@H]1CC[C@
    H]2/C(CCC[C@]12C)=C/C=C3C[C@@H](O)C(=C)[
    C@H](O)C3; OC3C(=C)\C(O)C/C(=C\C=C1/CCCC
    2(C)C(C(C)C(CCCC)CC(O)(CC)CC)CCC12)C3; C
    CCC[CH](CC(O)(CC)CC)[CH](C)[CH]1CC[CH]2C
    (CCC[C]12C)=CC=C3C[CH](O)C(=C)[CH](O)C3    		 (1R,3R,7E,17beta)-17-[(2R,3R)-3-butyl-5-ethyl-5-hydroxyheptan-2-yl]-2-methylidene-9,10-secoestra-5,7-diene-1,3-diol
    43971
    YA3    		 1 C41 H41 Cl N12 O6 S InChI=1S/C41H41ClN12O6S/c
    1-21-22(2)61-41-34(21)36(
    24-9-11-25(42)12-10-24)46
    -29(37-50-48-23(3)53(37)4
    1)17-32(56)45-18-26-20-52
    (51-49-26)16-5-4-15-43-33
    (57)19-44-28-8-6-7-27-35(
    28)40(60)54(39(27)59)30-1
    3-14-31(55)47-38(30)58/h6
    -12,20,29-30,44H,4-5,13-1
    9H2,1-3H3,(H,43,57)(H,45,
    56)(H,47,55,58)/t29-,30?/
    m0/s1;
    RXKCXGDDGPGXLS-UFXYQILXSA-N    		 Cc1c(sc-2c1C(=N[C@H](c3n2c(nn3)C)CC(=O)N
    Cc4cn(nn4)CCCCNC(=O)CNc5cccc6c5C(=O)N(C6
    =O)C7CCC(=O)NC7=O)c8ccc(cc8)Cl)C; Cc1sc2
    n3c(C)nnc3[CH](CC(=O)NCc4cn(CCCCNC(=O)CN
    c5cccc6C(=O)N(C7CCC(=O)NC7=O)C(=O)c56)nn
    4)N=C(c8ccc(Cl)cc8)c2c1C; Cc8c(C)c7C(c1c
    cc(Cl)cc1)=NC(CC(=O)NCc5cn(CCCCNC(CNc2cc
    cc3c2C(N(C3=O)C4C(NC(CC4)=O)=O)=O)=O)nn5
    )c6nnc(n6c7s8)C; Cc1c(sc-2c1C(=NC(c3n2c(
    nn3)C)CC(=O)NCc4cn(nn4)CCCCNC(=O)CNc5ccc
    c6c5C(=O)N(C6=O)C7CCC(=O)NC7=O)c8ccc(cc8
    )Cl)C; Cc1sc2n3c(C)nnc3[C@H](CC(=O)NCc4c
    n(CCCCNC(=O)CNc5cccc6C(=O)N(C7CCC(=O)NC7
    =O)C(=O)c56)nn4)N=C(c8ccc(Cl)cc8)c2c1C    		 2-((S)-4-(4-chlorophenyl)-2,3,9-trimethyl-6H-thieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepin-6-yl)-N-((1-(4-(2-((2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindolin-4-yl)amino)acetamido)butyl)-1H-1,2,3-triazol-4-yl)methyl)acetamide
    43972
    YA4    		 1 C5 H11 O6 P S InChI=1S/C5H11O6PS/c6-3-1
    -10-4(5(3)7)2-11-12(8,9)1
    3/h3-7H,1-2H2,(H2,8,9,13)
    /t3-,4+,5-/m0/s1;
    HBCHIJUQXWEATM-LMVFSUKVSA-N    		 C1[C@@H]([C@@H]([C@H](O1)COP(=O)(O)S)O)O
    ; O[CH]1CO[CH](CO[P](O)(S)=O)[CH]1O; O[C
    @H]1CO[C@H](CO[P](O)(S)=O)[C@H]1O; C1C(C
    (C(O1)COP(=O)(O)S)O)O    		 [(2~{R},3~{S},4~{S})-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-sulfanyl-phosphinic acid
    43973
    YA5    		 2 C16 H10 F N O6 S InChI=1S/C16H10FNO6S/c17-
    25(22,23)24-13-7-2-1-4-9(
    13)10-5-3-6-11-14(10)18-8
    -12(15(11)19)16(20)21/h1-
    8H,(H,18,19)(H,20,21);
    OTACFQKCZJQCRU-UHFFFAOYSA-N    		 c1ccc(c(c1)c2cccc3c2NC=C(C3=O)C(=O)O)OS(
    =O)(=O)F; FS(=O)(=O)Oc1ccccc1c1cccc2c1NC
    =C(C2=O)C(=O)O; OC(=O)C1=CNc2c(cccc2c3cc
    ccc3O[S](F)(=O)=O)C1=O    		 (8M)-8-{2-[(fluorosulfonyl)oxy]phenyl}-4-oxo-1,4-dihydroquinoline-3-carboxylic acid
    43974
    YA6    		 1 C31 H25 F N6 O2 S InChI=1S/C31H25FN6O2S/c1-
    18(39)34-27-15-21(12-13-3
    3-27)29-28(36-31(37-29)41
    -2)20-7-5-6-19(14-20)17-3
    8-26-16-22(32)10-11-25(26
    )35-24-9-4-3-8-23(24)30(3
    8)40/h3-16,35H,17H2,1-2H3
    ,(H,36,37)(H,33,34,39);
    WVHZDFHSSZOISX-UHFFFAOYSA-N    		 CSc1[nH]c(c2cccc(CN3C(=O)c4ccccc4Nc5ccc(
    F)cc35)c2)c(n1)c6ccnc(NC(C)=O)c6; CC(=O)
    Nc1cc(ccn1)c2c([nH]c(n2)SC)c3cccc(c3)CN4
    c5cc(ccc5Nc6ccccc6C4=O)F; CC(=O)Nc1nccc(
    c1)c1nc(SC)[NH]c1c1cccc(c1)CN1c2cc(F)ccc
    2Nc2ccccc2C1=O    		 N-{(4P)-4-[(4P)-5-{3-[(8-fluoro-11-oxo-5,11-dihydro-10H-dibenzo[b,e][1,4]diazepin-10-yl)methyl]phenyl}-2-(methylsulfanyl)-1H-imidazol-4-yl]pyridin-2-yl}acetamide
    43975
    YA7
    CHEMBL4863978    		 1 C26 H29 N5 O5 S InChI=1S/C26H29N5O5S/c1-1
    5-13-31(14-16(2)36-15)24-
    10-17(5-6-27-24)18-7-20(2
    2-12-28-25(32)21(22)8-18)
    19-9-23(30-37(4,33)34)26(
    35-3)29-11-19/h5-11,15-16
    ,30H,12-14H2,1-4H3,(H,28,
    32)/t15-,16+;
    BTLBFTXHIOZUGF-IYBDPMFKSA-N    		 CC1CN(CC(O1)C)c2cc(ccn2)c3cc(c4c(c3)C(=O
    )NC4)c5cc(c(nc5)OC)NS(=O)(=O)C; COc1ncc(
    cc1N[S](C)(=O)=O)c2cc(cc3C(=O)NCc23)c4cc
    nc(c4)N5C[C@@H](C)O[C@@H](C)C5; C[C@@H]1
    CN(C[C@@H](O1)C)c2cc(ccn2)c3cc(c4c(c3)C(
    =O)NC4)c5cc(c(nc5)OC)NS(=O)(=O)C; COc1nc
    c(cc1N[S](C)(=O)=O)c2cc(cc3C(=O)NCc23)c4
    ccnc(c4)N5C[CH](C)O[CH](C)C5    		 N-(5-(6-(2-((2S,6R)-2,6-dimethylmorpholino)pyridin-4-yl)-1-oxoisoindolin-4-yl)-2-methoxypyridin-3-yl)methanesulfonamide
    43976
    YA8    		 1 C26 H22 Br N5 O2 InChI=1S/C26H22BrN5O2/c27
    -18-5-3-14-7-16(2-1-15(14
    )8-18)25(33)31-10-19-20(1
    1-31)22-13-32(12-21(19)22
    )26(34)17-4-6-23-24(9-17)
    29-30-28-23/h1-9,19-22H,1
    0-13H2,(H,28,29,30)/t19-,
    20+,21+,22-;
    VLNJAZOILNVBBF-ZDNVTZCJSA-N    		 Brc1ccc2cc(ccc2c1)C(=O)N3C[C@H]4[C@@H](C
    3)[C@@H]5CN(C[C@H]45)C(=O)c6ccc7[nH]nnc7
    c6; Brc1ccc2cc(ccc2c1)C(=O)N3C[CH]4[CH](
    C3)[CH]5CN(C[CH]45)C(=O)c6ccc7[nH]nnc7c6
    ; c1cc(cc2c1cc(cc2)Br)C(=O)N3CC4C(C3)C5C
    4CN(C5)C(=O)c6ccc7c(c6)nn[nH]7; c1cc(cc2
    c1cc(cc2)Br)C(=O)N3C[C@@H]4[C@H](C3)[C@@
    H]5[C@H]4CN(C5)C(=O)c6ccc7c(c6)nn[nH]7;
    Brc1ccc2cc(ccc2c1)C(=O)N1CC2C(C1)C1CN(CC
    21)C(=O)c1cc2nn[NH]c2cc1    		 [(3aR,3bR,6aS,6bS)-5-(1H-benzotriazole-5-carbonyl)octahydrocyclobuta[1,2-c:3,4-c']dipyrrol-2(1H)-yl](6-bromonaphthalen-2-yl)methanone
    43977
    YA9    		 22 C32 H24 N6 O6 S2 InChI=1S/C32H24N6O6S2/c33
    -31-25-7-3-1-5-23(25)29(4
    5(39,40)41)17-27(31)37-35
    -21-13-9-19(10-14-21)20-1
    1-15-22(16-12-20)36-38-28
    -18-30(46(42,43)44)24-6-2
    -4-8-26(24)32(28)34/h1-18
    H,33-34H2,(H,39,40,41)(H,
    42,43,44)/b37-35+,38-36+;
    HFHIDKQMGIGARX-ATXIYDNESA-N    		 c1ccc2c(c1)c(cc(c2N)N=Nc3ccc(cc3)c4ccc(c
    c4)N=Nc5cc(c6ccccc6c5N)S(=O)(=O)O)S(=O)(
    =O)O; Nc1c(cc(c2ccccc12)[S](O)(=O)=O)N=N
    c3ccc(cc3)c4ccc(cc4)N=Nc5cc(c6ccccc6c5N)
    [S](O)(=O)=O; c1cc2c(cc(c(c2cc1)N)/N=N/c
    3ccc(cc3)c4ccc(cc4)/N=N/c5c(c6c(c(c5)S(=
    O)(=O)O)cccc6)N)S(=O)(=O)O    		 4-azanyl-3-[(~{E})-[4-[4-[(~{E})-(1-azanyl-4-sulfo-naphthalen-2-yl)diazenyl]phenyl]phenyl]diazenyl]naphthalene-1-sulfonic acid
    43978
    YAA    		 1 C31 H25 N7 O3 S InChI=1S/C31H25N7O3S/c1-1
    7(39)33-25-16-19(13-14-32
    -25)27-26(37-31(38-27)42-
    2)18-7-5-8-20(15-18)34-30
    (41)22-10-6-12-24-28(22)3
    6-29(40)21-9-3-4-11-23(21
    )35-24/h3-16,35H,1-2H3,(H
    ,34,41)(H,36,40)(H,37,38)
    (H,32,33,39);
    LYRJTYBPIGJFCT-UHFFFAOYSA-N    		 CSc1[nH]c(c2cccc(NC(=O)c3cccc4Nc5ccccc5C
    (=O)Nc34)c2)c(n1)c6ccnc(NC(C)=O)c6; CC(=
    O)Nc1nccc(c1)c1nc(SC)[NH]c1c1cc(ccc1)NC(
    =O)c1cccc2Nc3ccccc3C(=O)Nc12; CC(=O)Nc1c
    c(ccn1)c2c([nH]c(n2)SC)c3cccc(c3)NC(=O)c
    4cccc5c4NC(=O)c6ccccc6N5    		 N-{(3P)-3-[(4P)-4-(2-acetamidopyridin-4-yl)-2-(methylsulfanyl)-1H-imidazol-5-yl]phenyl}-11-oxo-10,11-dihydro-5H-dibenzo[b,e][1,4]diazepine-9-carboxamide
    43979
    YAB    		 1 C18 H19 Cl N4 O InChI=1S/C18H19ClN4O/c1-1
    2-9-17(20-10-15-3-2-8-24-
    15)23-18(22-12)16(11-21-2
    3)13-4-6-14(19)7-5-13/h4-
    7,9,11,15,20H,2-3,8,10H2,
    1H3;
    OTWBEJZSLGHWCR-UHFFFAOYSA-N    		 Clc1ccc(cc1)c1cnn2c(NCC3CCCO3)cc(C)nc21;
    Cc1cc(n2c(n1)c(cn2)c3ccc(cc3)Cl)NCC4CCC
    O4; Cc1cc(n2c(n1)c(cn2)c3ccc(cc3)Cl)NC[C
    @@H]4CCCO4; Cc1cc(NC[C@@H]2CCCO2)n3ncc(c
    4ccc(Cl)cc4)c3n1; Cc1cc(NC[CH]2CCCO2)n3n
    cc(c4ccc(Cl)cc4)c3n1    		 (8R)-3-(4-chlorophenyl)-5-methyl-N-{[(2S)-oxolan-2-yl]methyl}pyrazolo[1,5-a]pyrimidin-7-amine
    43980
    YAC
    ZINC000263620806    		 0 C12 H12 O3 InChI=1S/C12H12O3/c13-11(
    8-4-5-9-12(14)15)10-6-2-1
    -3-7-10/h1-4,6-8H,5,9H2,(
    H,14,15)/b8-4-;
    NTFJREPOKYATTH-YWEYNIOJSA-N    		 OC(=O)CC\C=C/C(=O)c1ccccc1; c1ccc(cc1)C(
    =O)C=CCCC(=O)O; OC(=O)CCC=CC(=O)c1ccccc1
    ; O=C(\C=C/CCC(=O)O)c1ccccc1; c1ccc(cc1)
    C(=O)/C=C\CCC(=O)O    		 (4Z)-6-oxo-6-phenylhex-4-enoic acid
    43981
    YAD    		 2 C24 H25 N5 O5 InChI=1S/C24H25N5O5/c30-2
    0-19(22(31)26-13-10-16-8-
    11-25-12-9-16)27-21(28-23
    (20)32)18-7-4-14-29(18)24
    (33)34-15-17-5-2-1-3-6-17
    /h1-3,5-6,8-9,11-12,18,30
    H,4,7,10,13-15H2,(H,26,31
    )(H,27,28,32)/t18-/m0/s1;
    PLCSROHBVUGSBJ-SFHVURJKSA-N    		 OC1=C(N=C(NC1=O)[C@@H]2CCCN2C(=O)OCc3ccc
    cc3)C(=O)NCCc4ccncc4; c1ccc(cc1)COC(=O)N
    2CCC[C@H]2C3=NC(=C(C(=O)N3)O)C(=O)NCCc4c
    cncc4; c1ccc(cc1)COC(=O)N2CCCC2C3=NC(=C(
    C(=O)N3)O)C(=O)NCCc4ccncc4; OC1=C(N=C(NC
    1=O)[CH]2CCCN2C(=O)OCc3ccccc3)C(=O)NCCc4
    ccncc4    		 (phenylmethyl) (2~{S})-2-[5-oxidanyl-6-oxidanylidene-4-(2-pyridin-4-ylethylcarbamoyl)-1~{H}-pyrimidin-2-yl]pyrrolidine-1-carboxylate
    43982
    YAE    		 2 C14 H21 N2 O7 P S InChI=1S/C14H21N2O7PS/c1-
    3-25-5-4-12(14(18)19)16-7
    -11-10(8-23-24(20,21)22)6
    -15-9(2)13(11)17/h6-7,12,
    17H,3-5,8H2,1-2H3,(H,18,1
    9)(H2,20,21,22);
    OMGMVELSRDRWBU-UHFFFAOYSA-N    		 CCSCC[CH](N=Cc1c(O)c(C)ncc1CO[P](O)(O)=O
    )C(O)=O; CCSCC[C@H](N=Cc1c(O)c(C)ncc1CO[
    P](O)(O)=O)C(O)=O; Oc1c(/C=N/C(CCSCC)C(=
    O)O)c(cnc1C)COP(=O)(O)O; CCSCCC(C(=O)O)N
    =Cc1c(cnc(c1O)C)COP(=O)(O)O; CCSCC[C@@H]
    (C(=O)O)/N=C/c1c(cnc(c1O)C)COP(=O)(O)O    		 (E)-S-ethyl-N-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methylidene)-L-homocysteine
    43983
    YAF    		 2 C39 H48 N10 O17 P2 InChI=1S/C39H48N10O17P2/c
    1-17-8-22-23(9-18(17)2)49
    -27(52)11-21(19-6-5-7-20(
    10-19)34(56)46(3)4)39(49)
    36(44-38(58)45-37(39)57)4
    7(22)12-24(50)29(53)25(51
    )13-63-67(59,60)66-68(61,
    62)64-14-26-30(54)31(55)3
    5(65-26)48-16-43-28-32(40
    )41-15-42-33(28)48/h5-10,
    15-16,21,24-27,29-31,35,5
    0-55H,11-14H2,1-4H3,(H,59
    ,60)(H,61,62)(H2,40,41,42
    )(H,45,57,58)/t21-,24-,25
    +,26+,27+,29-,30+,31+,35+
    ,39-/m0/s1;
    CXEZEWPFZUPPDK-SIXGFUEYSA-N    		 CN(C)C(=O)c1cccc(c1)C1CC(O)N2c3cc(C)c(C)
    cc3N(CC(O)C(O)C(O)COP(=O)(O)OP(=O)(O)OCC
    3OC(n4cnc5c(N)ncnc54)C(O)C3O)C3=NC(=O)NC
    (=O)C123; Cc1cc2c(cc1C)N3C(CC(C34C(=O)NC
    (=O)N=C4N2CC(C(C(COP(=O)(O)OP(=O)(O)OCC5
    C(C(C(O5)n6cnc7c6ncnc7N)O)O)O)O)O)c8cccc
    (c8)C(=O)N(C)C)O; Cc1cc2c(cc1C)N3[C@@H](
    C[C@H]([C@]34C(=O)NC(=O)N=C4N2C[C@@H]([C
    @@H]([C@@H](COP(=O)(O)OP(=O)(O)OC[C@@H]5
    [C@H]([C@H]([C@@H](O5)n6cnc7c6ncnc7N)O)O
    )O)O)O)c8cccc(c8)C(=O)N(C)C)O; CN(C)C(=O
    )c1cccc(c1)[C@@H]2C[C@@H](O)N3c4cc(C)c(C
    )cc4N(C[C@H](O)[C@H](O)[C@H](O)CO[P](O)(
    =O)O[P](O)(=O)OC[C@H]5O[C@H]([C@H](O)[C@
    @H]5O)n6cnc7c(N)ncnc67)C8=NC(=O)NC(=O)[C
    @@]238; CN(C)C(=O)c1cccc(c1)[CH]2C[CH](O
    )N3c4cc(C)c(C)cc4N(C[CH](O)[CH](O)[CH](O
    )CO[P](O)(=O)O[P](O)(=O)OC[CH]5O[CH]([CH
    ](O)[CH]5O)n6cnc7c(N)ncnc67)C8=NC(=O)NC(
    =O)[C]238    		 [(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2R,3S,4S)-5-[(1R,3S,3aS,13R)-3-[3-(dimethylcarbamoyl)phenyl]-1-hydroxy-10,11-dimethyl-4,6-dioxo-2,3,5,6-tetrahydro-1H-benzo[g]pyrrolo[2,1-e]pteridin-8(4H)-yl]-2,3,4-trihydroxypentyl dihydrogen diphosphate (non-preferred name)
    43984
    YAG
    ZINC000067713411    		 4 C17 H22 N2 O3 S InChI=1S/C17H22N2O3S/c1-2
    2-14-4-2-3-13(9-14)16-18-
    10-15(23-16)11-19-7-5-17(
    21,12-20)6-8-19/h2-4,9-10
    ,20-21H,5-8,11-12H2,1H3;
    FXCZNKJONOHACS-UHFFFAOYSA-N    		 COc1cccc(c1)c2sc(CN3CCC(O)(CO)CC3)cn2; C
    Oc1cccc(c1)c2ncc(s2)CN3CCC(CC3)(CO)O    		 4-(hydroxymethyl)-1-[[2-(3-methoxyphenyl)-1,3-thiazol-5-yl]methyl]piperidin-4-ol
    43985
    YAI    		 1 C24 H26 F3 N7 O4 S InChI=1S/C24H26F3N7O4S/c1
    -16-29-31-34(30-16)15-19-
    14-20(24(25,26)27)6-2-17(
    19)5-9-22(35)32-10-12-33(
    13-11-32)23(36)18-3-7-21(
    8-4-18)39(28,37)38/h2-4,6
    -8,14H,5,9-13,15H2,1H3,(H
    2,28,37,38);
    UTICIZWBNOHDIF-UHFFFAOYSA-N    		 Cc1nnn(Cc2cc(ccc2CCC(=O)N3CCN(CC3)C(=O)c
    4ccc(cc4)[S](N)(=O)=O)C(F)(F)F)n1; Cc1nn
    n(n1)Cc2cc(ccc2CCC(=O)N3CCN(CC3)C(=O)c4c
    cc(cc4)S(=O)(=O)N)C(F)(F)F; NS(=O)(=O)c1
    ccc(cc1)C(=O)N1CCN(CC1)C(=O)CCc1ccc(cc1C
    n1nc(C)nn1)C(F)(F)F    		 4-[4-(3-{2-[(5-methyl-2H-tetrazol-2-yl)methyl]-4-(trifluoromethyl)phenyl}propanoyl)piperazine-1-carbonyl]benzene-1-sulfonamide
    43986
    YAJ
    ZINC000065381241    		 4 C16 H21 N3 O4 InChI=1S/C16H21N3O4/c1-19
    -7-11(6-12(19)8-20)17-15(
    21)5-10-2-3-14-13(4-10)18
    -16(22)9-23-14/h2-4,11-12
    ,20H,5-9H2,1H3,(H,17,21)(
    H,18,22)/t11-,12+/m1/s1;
    GLBAXWCHBKFKRM-NEPJUHHUSA-N    		 CN1C[CH](C[CH]1CO)NC(=O)Cc2ccc3OCC(=O)Nc
    3c2; CN1C[C@@H](C[C@H]1CO)NC(=O)Cc2ccc3O
    CC(=O)Nc3c2; CN1CC(CC1CO)NC(=O)Cc2ccc3c(
    c2)NC(=O)CO3; CN1C[C@@H](C[C@H]1CO)NC(=O
    )Cc2ccc3c(c2)NC(=O)CO3    		 ~{N}-[(3~{R},5~{S})-5-(hydroxymethyl)-1-methyl-pyrrolidin-3-yl]-2-(3-oxidanylidene-4~{H}-1,4-benzoxazin-6-yl)ethanamide
    43987
    YAK
    CHEMBL477014
    ZINC000053685061    		 2 C23 H23 F N4 O6 S2 InChI=1S/C23H23FN4O6S2/c1
    -35(31,32)26-15-9-10-17-1
    9(11-15)36(33,34)27-22(25
    -17)20-21(29)16-3-2-4-18(
    16)28(23(20)30)12-13-5-7-
    14(24)8-6-13/h5-11,16,18,
    26,29H,2-4,12H2,1H3,(H,25
    ,27)/t16-,18+/m1/s1;
    PAEBVIJMNXTTAT-AEFFLSMTSA-N    		 CS(=O)(=O)Nc1ccc2c(c1)S(=O)(=O)NC(=N2)C3
    =C(C4CCCC4N(C3=O)Cc5ccc(cc5)F)O; C[S](=O
    )(=O)Nc1ccc2N=C(N[S](=O)(=O)c2c1)C3=C(O)
    [C@@H]4CCC[C@@H]4N(Cc5ccc(F)cc5)C3=O; CS
    (=O)(=O)Nc1ccc2c(c1)S(=O)(=O)NC(=N2)C3=C
    ([C@@H]4CCC[C@@H]4N(C3=O)Cc5ccc(cc5)F)O;
    Fc1ccc(cc1)CN4C(=O)C(C3=Nc2c(cc(cc2)NS(
    =O)(=O)C)S(=O)(=O)N3)=C(O)C5CCCC45; C[S]
    (=O)(=O)Nc1ccc2N=C(N[S](=O)(=O)c2c1)C3=C
    (O)[CH]4CCC[CH]4N(Cc5ccc(F)cc5)C3=O    		 N-{3-[(4aR,7aS)-1-(4-fluorobenzyl)-4-hydroxy-2-oxo-2,4a,5,6,7,7a-hexahydro-1H-cyclopenta[b]pyridin-3-yl]-1,1-dioxido-2H-1,2,4-benzothiadiazin-7-yl}methanesulfonamide
    43988
    YAL    		 4 C28 H37 Cl N2 O4 InChI=1S/C28H37ClN2O4/c1-
    16-5-9-22(21(29)11-16)30-
    23(32)14-19(8-10-24(33)34
    )26-25(18-6-7-18)27(35-31
    -26)20-12-17(13-20)15-28(
    2,3)4/h5,9,11,17-20H,6-8,
    10,12-15H2,1-4H3,(H,30,32
    )(H,33,34)/t17-,19-,20+/m
    0/s1;
    YWTJAGLMNTUIMB-YSIASYRMSA-N    		 Cc1ccc(c(c1)Cl)NC(=O)C[C@H](CCC(=O)O)c2c
    (c(on2)C3CC(C3)CC(C)(C)C)C4CC4; Cc1ccc(N
    C(=O)C[CH](CCC(O)=O)c2noc([CH]3C[CH](C3)
    CC(C)(C)C)c2C4CC4)c(Cl)c1; Cc1ccc(NC(=O)
    C[C@H](CCC(O)=O)c2noc([C@@H]3C[C@H](C3)C
    C(C)(C)C)c2C4CC4)c(Cl)c1; Cc1ccc(c(c1)Cl
    )NC(=O)CC(CCC(=O)O)c2c(c(on2)C3CC(C3)CC(
    C)(C)C)C4CC4    		 (4~{S})-6-[(2-chloranyl-4-methyl-phenyl)amino]-4-[4-cyclopropyl-5-[3-(2,2-dimethylpropyl)cyclobutyl]-1,2-oxazol-3-yl]-6-oxidanylidene-hexanoic acid
    43989
    YAM
    CHEMBL1084546
    ZINC000034638188    		 4 C21 H20 F3 N7 O3 S InChI=1S/C21H20F3N7O3S/c1
    -31(35(2,33)34)19-12(4-3-
    7-25-19)10-26-18-15(21(22
    ,23)24)11-27-20(30-18)28-
    14-5-6-16-13(8-14)9-17(32
    )29-16/h3-8,11H,9-10H2,1-
    2H3,(H,29,32)(H2,26,27,28
    ,30);
    MZDKLVOWGIOKTN-UHFFFAOYSA-N    		 CN(c1ncccc1CNc2nc(Nc3ccc4NC(=O)Cc4c3)ncc
    2C(F)(F)F)[S](C)(=O)=O; CN(c1c(cccn1)CNc
    2c(cnc(n2)Nc3ccc4c(c3)CC(=O)N4)C(F)(F)F)
    S(=O)(=O)C; O=S(=O)(N(c1ncccc1CNc2nc(ncc
    2C(F)(F)F)Nc3cc4c(cc3)NC(=O)C4)C)C    		 N-methyl-N-{3-[({2-[(2-oxo-2,3-dihydro-1H-indol-5-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl}amino)methyl]pyridin-2-yl}methanesulfonamide
    43990
    YAN
    CHEMBL298461
    DB13963
    ZINC000000388506    		 1 C6 H4 Cl2 InChI=1S/C6H4Cl2/c7-5-3-1
    -2-4-6(5)8/h1-4H;
    RFFLAFLAYFXFSW-UHFFFAOYSA-N    		 Clc1ccccc1Cl; c1ccc(c(c1)Cl)Cl 1,2-DICHLOROBENZENE
    43991
    YAO    		 2 C43 H48 N10 O17 P2 InChI=1S/C43H48N10O17P2/c
    1-20-11-26-27(12-21(20)2)
    53-31(56)14-25(23-9-6-10-
    24(13-23)48-38(60)22-7-4-
    3-5-8-22)43(53)40(49-42(6
    2)50-41(43)61)51(26)15-28
    (54)33(57)29(55)16-67-71(
    63,64)70-72(65,66)68-17-3
    0-34(58)35(59)39(69-30)52
    -19-47-32-36(44)45-18-46-
    37(32)52/h3-13,18-19,25,2
    8-31,33-35,39,54-59H,14-1
    7H2,1-2H3,(H,48,60)(H,63,
    64)(H,65,66)(H2,44,45,46)
    (H,50,61,62)/t25-,28-,29+
    ,30+,31+,33-,34+,35+,39+,
    43-/m0/s1;
    TVSQFEAYGQYMKN-MSBGJGFBSA-N    		 Cc1cc2c(cc1C)N3C(CC(C34C(=O)NC(=O)N=C4N2
    CC(C(C(COP(=O)(O)OP(=O)(O)OCC5C(C(C(O5)n
    6cnc7c6ncnc7N)O)O)O)O)O)c8cccc(c8)NC(=O)
    c9ccccc9)O; Cc1cc2N(C[CH](O)[CH](O)[CH](
    O)CO[P](O)(=O)O[P](O)(=O)OC[CH]3O[CH]([C
    H](O)[CH]3O)n4cnc5c(N)ncnc45)C6=NC(=O)NC
    (=O)[C]67[CH](C[CH](O)N7c2cc1C)c8cccc(NC
    (=O)c9ccccc9)c8; Cc1cc2N(C[C@H](O)[C@H](
    O)[C@H](O)CO[P](O)(=O)O[P](O)(=O)OC[C@H]
    3O[C@H]([C@H](O)[C@@H]3O)n4cnc5c(N)ncnc4
    5)C6=NC(=O)NC(=O)[C@]67[C@@H](C[C@@H](O)
    N7c2cc1C)c8cccc(NC(=O)c9ccccc9)c8; Cc1cc
    2c(cc1C)N3[C@@H](C[C@H]([C@]34C(=O)NC(=O
    )N=C4N2C[C@@H]([C@@H]([C@@H](COP(=O)(O)O
    P(=O)(O)OC[C@@H]5[C@H]([C@H]([C@@H](O5)n
    6cnc7c6ncnc7N)O)O)O)O)O)c8cccc(c8)NC(=O)
    c9ccccc9)O; O=C(Nc1cccc(c1)C1CC(O)N2c3cc
    (C)c(C)cc3N(CC(O)C(O)C(O)COP(=O)(O)OP(=O
    )(O)OCC3OC(n4cnc5c(N)ncnc54)C(O)C3O)C3=N
    C(=O)NC(=O)C123)c1ccccc1    		 [(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2R,3S,4S)-5-[(1R,3S,3aS,13R)-3-(3-benzamidophenyl)-1-hydroxy-10,11-dimethyl-4,6-dioxo-2,3,5,6-tetrahydro-1H-benzo[g]pyrrolo[2,1-e]pteridin-8(4H)-yl]-2,3,4-trihydroxypentyl dihydrogen diphosphate (non-preferred name)
    43992
    YAP    		 0 C19 H23 N6 O9 P InChI=1S/C19H23N6O9P/c20-
    11(5-9-1-3-10(26)4-2-9)19
    (29)34-35(30,31)32-6-12-1
    4(27)15(28)18(33-12)25-8-
    24-13-16(21)22-7-23-17(13
    )25/h1-4,7-8,11-12,14-15,
    18,26-28H,5-6,20H2,(H,30,
    31)(H2,21,22,23)/t11-,12+
    ,14+,15+,18+/m0/s1;
    NFCVQVDMLQEZAK-URQYDQELSA-N    		 N[C@@H](Cc1ccc(O)cc1)C(=O)O[P](O)(=O)OC[
    C@H]2O[C@H]([C@H](O)[C@@H]2O)n3cnc4c(N)n
    cnc34; c1cc(ccc1CC(C(=O)OP(=O)(O)OCC2C(C
    (C(O2)n3cnc4c3ncnc4N)O)O)N)O; c1cc(ccc1C
    [C@@H](C(=O)OP(=O)(O)OC[C@@H]2[C@H]([C@H
    ]([C@@H](O2)n3cnc4c3ncnc4N)O)O)N)O; N[CH
    ](Cc1ccc(O)cc1)C(=O)O[P](O)(=O)OC[CH]2O[
    CH]([CH](O)[CH]2O)n3cnc4c(N)ncnc34; C(=O
    )(C(N)Cc1ccc(O)cc1)OP(=O)(O)OCC4C(C(C(n3
    c2ncnc(c2nc3)N)O4)O)O    		 5'-O-[(R)-{[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]oxy}(hydroxy)phosphoryl]adenosine
    43993
    YAQ    		 1 C18 H20 Cl N3 O InChI=1S/C18H20ClN3O/c1-3
    -4-5-10-21-13(2)11-17(23)
    22-12-16(20-18(21)22)14-6
    -8-15(19)9-7-14/h6-9,11-1
    2H,3-5,10H2,1-2H3;
    SJBGJXBZVGMLLE-UHFFFAOYSA-N    		 CCCCCN1C(=CC(=O)n2cc(nc12)c3ccc(Cl)cc3)C
    ; Clc1ccc(cc1)c1cn2c(n1)N(CCCCC)C(C)=CC2
    =O; CCCCCN1c2nc(cn2C(=O)C=C1C)c3ccc(cc3)
    Cl    		 (4S)-2-(4-chlorophenyl)-7-methyl-8-pentylimidazo[1,2-a]pyrimidin-5(8H)-one
    43994
    YAR    		 2 C14 H21 N2 O7 P S InChI=1S/C14H21N2O7PS/c1-
    3-25-5-4-12(14(18)19)16-7
    -11-10(8-23-24(20,21)22)6
    -15-9(2)13(11)17/h6-7,15,
    17H,3-5,8H2,1-2H3,(H,18,1
    9)(H2,20,21,22)/b11-7-,16
    -12+;
    BRPPVXUZMWRMGM-YAHQYOFBSA-N    		 O=C(O)C(\CCSCC)=N\C=C1/C(O)=C(C)NC=C1COP
    (=O)(O)O; CCSCCC(=NC=C1C(=C(C)NC=C1CO[P]
    (O)(O)=O)O)C(O)=O; CCSCCC(=NC=C1C(=CNC(=
    C1O)C)COP(=O)(O)O)C(=O)O; CCSCC/C(=N\C=C
    /1\C(=CNC(=C1O)C)COP(=O)(O)O)/C(=O)O; CC
    SCCC(=N\C=C1/C(=C(C)NC=C1CO[P](O)(O)=O)O
    )C(O)=O    		 (2E)-4-(ethylsulfanyl)-2-{[(Z)-{3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4(1H)-ylidene}methyl]imino}butanoic acid
    43995
    YAS    		 4 C25 H42 N7 O17 P3 S InChI=1S/C25H42N7O17P3S/c
    1-4-5-16(34)53-9-8-27-15(
    33)6-7-28-23(37)20(36)25(
    2,3)11-46-52(43,44)49-51(
    41,42)45-10-14-19(48-50(3
    8,39)40)18(35)24(47-14)32
    -13-31-17-21(26)29-12-30-
    22(17)32/h12-14,18-20,24,
    35-36H,4-11H2,1-3H3,(H,27
    ,33)(H,28,37)(H,41,42)(H,
    43,44)(H2,26,29,30)(H2,38
    ,39,40)/t14-,18-,19-,20-,
    24+/m0/s1;
    CRFNGMNYKDXRTN-JSFVJHESSA-N    		 CCCC(=O)SCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O
    )(O)OP(=O)(O)OCC1C(C(C(O1)n2cnc3c2ncnc3N
    )O)OP(=O)(O)O)O; CCCC(=O)SCCNC(=O)CCNC(=
    O)[CH](O)C(C)(C)CO[P](O)(=O)O[P](O)(=O)O
    C[CH]1O[CH]([CH](O)[CH]1O[P](O)(O)=O)n2c
    nc3c(N)ncnc23; CCCC(=O)SCCNC(=O)CCNC(=O)
    [C@H](O)C(C)(C)CO[P](O)(=O)O[P](O)(=O)OC
    [C@@H]1O[C@H]([C@@H](O)[C@H]1O[P](O)(O)=
    O)n2cnc3c(N)ncnc23; CCCC(=O)SCCNC(=O)CCN
    C(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC
    [C@H]1[C@@H]([C@@H]([C@@H](O1)n2cnc3c2nc
    nc3N)O)OP(=O)(O)O)O    		 ~{S}-[2-[3-[[(2~{R})-4-[[[(2~{S},3~{R},4~{S},5~{R})-5-(6-aminopurin-9-yl)-4-oxidanyl-3-phosphonooxy-oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxy-3,3-dimethyl-2-oxidanyl-butanoyl]amino]propanoylamino]ethyl] butanethioate;
    Butyryl-CoA
    43996
    YAT    		 0 C29 H40 N2 O4 InChI=1S/C29H40N2O4/c1-6-
    18-17-31-10-8-20-14-27(33
    -3)29(35-5)16-23(20)25(31
    )12-21(18)11-24-22-15-28(
    34-4)26(32-2)13-19(22)7-9
    -30-24/h13-16,18,21,24-25
    ,30H,6-12,17H2,1-5H3/t18-
    ,21-,24+,25-/m0/s1;
    AUVVAXYIELKVAI-CKBKHPSWSA-N    		 CC[C@H]1CN2CCc3cc(c(cc3[C@@H]2C[C@@H]1C[
    C@@H]4c5cc(c(cc5CCN4)OC)OC)OC)OC; CC[C@H
    ]1CN2CCc3cc(OC)c(OC)cc3[C@@H]2C[C@@H]1C[
    C@H]4NCCc5cc(OC)c(OC)cc45; CCC1CN2CCc3cc
    (c(cc3C2CC1CC4c5cc(c(cc5CCN4)OC)OC)OC)OC
    ; CC[CH]1CN2CCc3cc(OC)c(OC)cc3[CH]2C[CH]
    1C[CH]4NCCc5cc(OC)c(OC)cc45; COc1cc2CCNC
    (CC3CC4c5cc(OC)c(OC)cc5CCN4CC3CC)c2cc1OC    		 emetine;
    (2S,3R,11bS)-2-[[(1R)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]methyl]-3-ethyl-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizine
    43997
    YAU
    ZINC000263620710    		 1 C29 H29 Cl2 F N2 O4 InChI=1S/C29H29Cl2FN2O4/c
    30-22-6-1-18(2-7-22)11-24
    (36)14-29(38)34-15-21(17-
    35)25(16-34)20-5-10-26(31
    )27(13-20)33-28(37)12-19-
    3-8-23(32)9-4-19/h1-10,13
    ,21,24-25,35-36H,11-12,14
    -17H2,(H,33,37)/t21-,24-,
    25-/m1/s1;
    LMARVLAZWJAMGJ-NQHRYMMQSA-N    		 OC[CH]1CN(C[CH]1c2ccc(Cl)c(NC(=O)Cc3ccc(
    F)cc3)c2)C(=O)C[CH](O)Cc4ccc(Cl)cc4; O=C
    (N3CC(c2ccc(Cl)c(NC(=O)Cc1ccc(F)cc1)c2)C
    (CO)C3)CC(O)Cc4ccc(Cl)cc4; OC[C@H]1CN(C[
    C@@H]1c2ccc(Cl)c(NC(=O)Cc3ccc(F)cc3)c2)C
    (=O)C[C@H](O)Cc4ccc(Cl)cc4; c1cc(ccc1CC(
    CC(=O)N2CC(C(C2)c3ccc(c(c3)NC(=O)Cc4ccc(
    cc4)F)Cl)CO)O)Cl; c1cc(ccc1C[C@H](CC(=O)
    N2C[C@@H]([C@H](C2)c3ccc(c(c3)NC(=O)Cc4c
    cc(cc4)F)Cl)CO)O)Cl    		 N-{2-chloro-5-[(3S,4R)-1-[(3R)-4-(4-chlorophenyl)-3-hydroxybutanoyl]-4-(hydroxymethyl)pyrrolidin-3-yl]phenyl}-2-(4-fluorophenyl)acetamide
    43998
    YAV    		 2 C46 H40 N2 O10 InChI=1S/C46H40N2O10/c1-2
    9-9-13-39-35(23-29)37(27-
    43(49)50)41(57-39)15-11-3
    1-5-3-7-33(25-31)45(53)47
    -17-19-55-21-22-56-20-18-
    48-46(54)34-8-4-6-32(26-3
    4)12-16-42-38(28-44(51)52
    )36-24-30(2)10-14-40(36)5
    8-42/h3-10,13-14,23-26H,1
    7-22,27-28H2,1-2H3,(H,47,
    53)(H,48,54)(H,49,50)(H,5
    1,52);
    CNJSVQQGSQPFLB-UHFFFAOYSA-N    		 Cc1ccc2oc(C#Cc3cccc(c3)C(=O)NCCOCCOCCNC(
    =O)c4cccc(c4)C#Cc5oc6ccc(C)cc6c5CC(O)=O)
    c(CC(O)=O)c2c1; Cc1ccc2c(c1)c(c(o2)C#Cc3
    cccc(c3)C(=O)NCCOCCOCCNC(=O)c4cccc(c4)C#
    Cc5c(c6cc(ccc6o5)C)CC(=O)O)CC(=O)O    		 2-[2-[2-[3-[2-[2-[2-[[3-[2-[3-(2-hydroxy-2-oxoethyl)-5-methyl-1-benzofuran-2-yl]ethynyl]phenyl]carbonylamino]ethoxy]ethoxy]ethylcarbamoyl]phenyl]ethynyl]-5-methyl-1-benzofuran-3-yl]ethanoic acid
    43999
    YAW    		 1 C23 H25 F4 N7 O3 S InChI=1S/C23H25F4N7O3S/c1
    -15-29-31-34(30-15)14-17-
    12-18(23(25,26)27)4-2-16(
    17)3-7-22(35)33-10-8-32(9
    -11-33)21-6-5-19(13-20(21
    )24)38(28,36)37/h2,4-6,12
    -13H,3,7-11,14H2,1H3,(H2,
    28,36,37);
    KRYUFJNTMVHKEJ-UHFFFAOYSA-N    		 NS(=O)(=O)c1ccc(c(F)c1)N1CCN(CC1)C(=O)CC
    c1ccc(cc1Cn1nc(C)nn1)C(F)(F)F; Cc1nnn(n1
    )Cc2cc(ccc2CCC(=O)N3CCN(CC3)c4ccc(cc4F)S
    (=O)(=O)N)C(F)(F)F; Cc1nnn(Cc2cc(ccc2CCC
    (=O)N3CCN(CC3)c4ccc(cc4F)[S](N)(=O)=O)C(
    F)(F)F)n1    		 3-fluoro-4-[4-(3-{2-[(5-methyl-2H-tetrazol-2-yl)methyl]-4-(trifluoromethyl)phenyl}propanoyl)piperazin-1-yl]benzene-1-sulfonamide
    44000
    YAZ
    ZINC000002504928    		 1 C9 H7 Cl O3 InChI=1S/C9H7ClO3/c10-7-5
    -6(1-3-8(7)11)2-4-9(12)13
    /h1-5,11H,(H,12,13)/b4-2+;
    VOTXWNQLOVWHNB-DUXPYHPUSA-N    		 c1cc(c(cc1C=CC(=O)O)Cl)O; c1cc(c(cc1/C=C
    /C(=O)O)Cl)O; C(=O)(O)\C=C\c1cc(Cl)c(cc1
    )O; OC(=O)C=Cc1ccc(O)c(Cl)c1; OC(=O)\C=C
    \c1ccc(O)c(Cl)c1    		 (2E)-3-(3-chloro-4-hydroxyphenyl)prop-2-enoic 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).
  • 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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