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

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