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

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    [Click to hide 2D diagrams for ligand structures]
    # ID Count Chemical
    formula     		InChI;
    InChIKey     		SMILES Ligand
    Name
    44601
    YSU
    CHEMBL4558119    		 2 C18 H22 N4 O10 S InChI=1S/C18H22N4O10S/c19
    -11(7-9-1-3-10(23)4-2-9)1
    6(27)21-33(29,30)31-8-12-
    14(25)15(26)17(32-12)22-6
    -5-13(24)20-18(22)28/h1-6
    ,11-12,14-15,17,23,25-26H
    ,7-8,19H2,(H,21,27)(H,20,
    24,28)/t11-,12+,14+,15+,1
    7+/m0/s1;
    WEMPOZWVESAOCV-LMWHNAIISA-N    		 c1cc(ccc1C[C@@H](C(=O)NS(=O)(=O)OC[C@@H]
    2[C@H]([C@H]([C@@H](O2)N3C=CC(=O)NC3=O)O
    )O)N)O; N[C@@H](Cc1ccc(O)cc1)C(=O)N[S](=
    O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N3
    C=CC(=O)NC3=O; N[CH](Cc1ccc(O)cc1)C(=O)N
    [S](=O)(=O)OC[CH]2O[CH]([CH](O)[CH]2O)N3
    C=CC(=O)NC3=O; c1cc(ccc1CC(C(=O)NS(=O)(=
    O)OCC2C(C(C(O2)N3C=CC(=O)NC3=O)O)O)N)O    		 [(2~{R},3~{S},4~{R},5~{R})-5-[2,4-bis(oxidanylidene)pyrimidin-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methyl ~{N}-[(2~{S})-2-azanyl-3-(4-hydroxyphenyl)propanoyl]sulfamate
    44602
    YSV
    CHEMBL1214620
    ZINC000004394163    		 2 C27 H44 O3 InChI=1S/C27H44O3/c1-18(8
    -6-14-26(3,4)30)22-12-13-
    23-21(9-7-15-27(22,23)5)1
    1-10-20-16-24(28)19(2)25(
    29)17-20/h10-11,18,22-25,
    28-30H,2,6-9,12-17H2,1,3-
    5H3/b21-11+/t18-,22-,23+,
    24-,25-,27-/m1/s1;
    UHMPCVGLSKFXHR-JUTHDLPNSA-N    		 CC(CCCC(C)(C)O)C1CCC2C1(CCCC2=CC=C3CC(C(
    =C)C(C3)O)O)C; C[C@H](CCCC(C)(C)O)[C@H]1
    CC[C@H]2/C(CCC[C@]12C)=C/C=C/3C[C@@H](O)
    C(=C)[C@H](O)C/3; C[C@H](CCCC(C)(C)O)[C@
    H]1CC[C@@H]\2[C@@]1(CCC/C2=C\C=C3C[C@H](
    C(=C)[C@@H](C3)O)O)C; C[CH](CCCC(C)(C)O)
    [CH]1CC[CH]2C(CCC[C]12C)=CC=C3C[CH](O)C(
    =C)[CH](O)C3; OC(C)(C)CCCC(C)C1CCC2C1(CC
    CC2=[C@H][C@H]=C3CC(C(\C(C3)O)=C)O)C    		 (1R,3R)-5-(2-((1R,3aS,7aR,E)-1-((R)-6-hydroxy-6-methylheptan-2-yl)-7a-methyloctahydro-4H-inden-4-ylidene)ethylidene)-2- methylenecyclohexane-1,3-diol;
    2-methylidene-19-nor-1alpha,25-dihydroxyvitamin D3
    44603
    YSW
    ZINC000085773348    		 1 C29 H58 N O8 P InChI=1S/C29H58NO8P/c1-3-
    5-7-9-11-13-15-17-19-21-2
    8(31)35-25-27(26-37-39(33
    ,34)36-24-23-30)38-29(32)
    22-20-18-16-14-12-10-8-6-
    4-2/h27H,3-26,30H2,1-2H3,
    (H,33,34)/t27-/m0/s1;
    ZLGYVWRJIZPQMM-MHZLTWQESA-N    		 CCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCCN)OC(=O
    )CCCCCCCCCCC; CCCCCCCCCCCC(=O)OC[C@@H](C
    O[P](O)(=O)OCCN)OC(=O)CCCCCCCCCCC; NCCOP
    (O)(=O)OCC(COC(=O)CCCCCCCCCCC)OC(=O)CCCC
    CCCCCCC; CCCCCCCCCCCC(=O)OC[C@@H](COP(=O
    )(O)OCCN)OC(=O)CCCCCCCCCCC; CCCCCCCCCCCC
    (=O)OC[CH](CO[P](O)(=O)OCCN)OC(=O)CCCCCC
    CCCCC    		 (2S)-3-{[(R)-(2-aminoethoxy)(hydroxy)phosphoryl]oxy}-2-(dodecanoyloxy)propyl dodecanoate
    44604
    YSX    		 1 C25 H27 F N4 O6 S InChI=1S/C25H27FN4O6S/c1-
    14(30-20(31)12-29(25(30)3
    4)10-4-9-27)17-5-3-6-18-2
    1(23(24(32)33)28-22(17)18
    )15-7-8-16(19(26)11-15)13
    -37(2,35)36/h3,5-8,11,14,
    28H,4,9-10,12-13,27H2,1-2
    H3,(H,32,33)/t14-/m0/s1;
    XOMHMYMNGWYVNR-AWEZNQCLSA-N    		 C[C@H](N1C(=O)CN(CCCN)C1=O)c2cccc3c2[nH]
    c(C(O)=O)c3c4ccc(C[S](C)(=O)=O)c(F)c4; C
    [C@@H](c1cccc2c1[nH]c(c2c3ccc(c(c3)F)CS(
    =O)(=O)C)C(=O)O)N4C(=O)CN(C4=O)CCCN; C[C
    H](N1C(=O)CN(CCCN)C1=O)c2cccc3c2[nH]c(C(
    O)=O)c3c4ccc(C[S](C)(=O)=O)c(F)c4; CC(c1
    cccc2c1[nH]c(c2c3ccc(c(c3)F)CS(=O)(=O)C)
    C(=O)O)N4C(=O)CN(C4=O)CCCN    		 7-[(1~{S})-1-[3-(3-azanylpropyl)-2,5-bis(oxidanylidene)imidazolidin-1-yl]ethyl]-3-[3-fluoranyl-4-(methylsulfonylmethyl)phenyl]-1~{H}-indole-2-carboxylic acid
    44605
    YSY
    CHEMBL3099695
    DB11837
    ZINC000072318114    		 12 C13 H10 F N3 InChI=1S/C13H10FN3/c14-12
    -5-9(6-15)1-3-11(12)13-4-
    2-10-7-16-8-17(10)13/h1,3
    ,5,7-8,13H,2,4H2/t13-/m1/
    s1;
    USUZGMWDZDXMDG-CYBMUJFWSA-N    		 Fc1cc(ccc1[C@H]2CCc3cncn23)C#N; c1cc(c(c
    c1C#N)F)[C@H]2CCc3n2cnc3; Fc1cc(ccc1[CH]
    2CCc3cncn23)C#N; c1cc(c(cc1C#N)F)C2CCc3n
    2cnc3; N#Cc1ccc(C2CCc3cncn32)c(F)c1    		 4-[(4R,5R)-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-5-yl]-3-fluorobenzonitrile;
    Osilodrostat
    44606
    YT0    		 2 C19 H26 N8 S InChI=1S/C19H26N8S/c1-14-
    11-21-18(22-16-10-15(2)24
    -28-16)23-17(14)26-12-19(
    13-26,4-5-20)27-8-6-25(3)
    7-9-27/h10-11H,4,6-9,12-1
    3H2,1-3H3,(H,21,22,23);
    VGBYAYCYPVFDTM-UHFFFAOYSA-N    		 Cc1cc(Nc2ncc(C)c(n2)N2CC(CC#N)(C2)N2CCN(
    C)CC2)sn1; Cc1cc(sn1)Nc2ncc(c(n2)N3CC(C3
    )(CC#N)N4CCN(CC4)C)C; CN1CCN(CC1)C2(CC#N
    )CN(C2)c3nc(Nc4snc(C)c4)ncc3C    		 [1-{5-methyl-2-[(3-methyl-1,2-thiazol-5-yl)amino]pyrimidin-4-yl}-3-(4-methylpiperazin-1-yl)azetidin-3-yl]acetonitrile
    44607
    YT1
    CHEMBL73854
    ZINC000022931094    		 4 C24 H38 N2 O InChI=1S/C24H38N2O/c1-27-
    24-14-6-12-22-20(8-5-13-2
    3(22)24)9-7-15-25-16-18-2
    6(19-17-25)21-10-3-2-4-11
    -21/h6,12,14,20-21H,2-5,7
    -11,13,15-19H2,1H3/t20-/m
    1/s1;
    PHRCDWVPTULQMT-HXUWFJFHSA-N    		 COc1cccc2c1CCC[C@@H]2CCCN3CCN(CC3)C4CCCC
    C4; COc1cccc2[C@@H](CCCN3CCN(CC3)C4CCCCC
    4)CCCc12; COc1cccc2[CH](CCCN3CCN(CC3)C4C
    CCCC4)CCCc12; COc1cccc2c1CCCC2CCCN3CCN(C
    C3)C4CCCCC4; COc1cccc2c1CCCC2CCCN1CCN(CC
    1)C1CCCCC1    		 PB28;
    1-cyclohexyl-4-{3-[(1R)-5-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl]propyl}piperazine
    44608
    YT2    		 2 C28 H32 N8 O InChI=1S/C28H32N8O/c1-17(
    37)22-26(35-14-10-28(11-1
    5-35)16-18-6-2-3-7-19(18)
    24(28)29)32-25-23(31-22)2
    7(34-33-25)36-13-5-8-20-2
    1(36)9-4-12-30-20/h2-4,6-
    7,9,12,17,24,37H,5,8,10-1
    1,13-16,29H2,1H3,(H,32,33
    ,34)/t17-,24+/m0/s1;
    JSFQOTHYMBHCNB-BXKMTCNYSA-N    		 C[C@@H](c1c(nc2c(n1)c(n[nH]2)N3CCCc4c3cc
    cn4)N5CCC6(CC5)Cc7ccccc7[C@H]6N)O; C[C@H
    ](O)c1nc2c([nH]nc2N3CCCc4ncccc34)nc1N5CC
    C6(CC5)Cc7ccccc7[C@H]6N; CC(c1c(nc2c(n1)
    c(n[nH]2)N3CCCc4c3cccn4)N5CCC6(CC5)Cc7cc
    ccc7C6N)O; C[CH](O)c1nc2c([nH]nc2N3CCCc4
    ncccc34)nc1N5CCC6(CC5)Cc7ccccc7[CH]6N; N
    C1c2ccccc2CC21CCN(CC2)c1nc2[NH]nc(c2nc1C
    (C)O)N1CCCc2ncccc21    		 (1S)-1-{6-[(1S)-1-amino-1,3-dihydrospiro[indene-2,4'-piperidin]-1'-yl]-3-(3,4-dihydro-1,5-naphthyridin-1(2H)-yl)-1H-pyrazolo[3,4-b]pyrazin-5-yl}ethan-1-ol
    44609
    YT3    		 0 Y InChI=1S/Y/q+3;
    GRTBAGCGDOYUBE-UHFFFAOYSA-N    		 [Y+3] YTTRIUM (III) ION
    44610
    YT4
    ZINC000021299148    		 1 C12 H15 N O4 S InChI=1S/C12H15NO4S/c1-16
    -11(14)10(8-18)13-12(15)1
    7-7-9-5-3-2-4-6-9/h2-6,10
    ,18H,7-8H2,1H3,(H,13,15)/
    t10-/m0/s1;
    FEADQZMKQOMOMD-JTQLQIEISA-N    		 COC(=O)[C@H](CS)NC(=O)OCc1ccccc1; COC(=O
    )C(CS)NC(=O)OCc1ccccc1; COC(=O)[CH](CS)N
    C(=O)OCc1ccccc1    		 methyl (2R)-2-(phenylmethoxycarbonylamino)-3-sulfanyl-propanoate
    44611
    YT5
    CHEMBL181839
    ZINC000100194119    		 2 C25 H31 N3 O5 InChI=1S/C25H31N3O5/c1-5-
    6-8-13-19(29)26-18(17-11-
    9-7-10-12-17)14-20(30)27-
    22(15(2)3)23(31)21-16(4)2
    4(32)28-25(21)33/h5-13,15
    -16,18,21-22H,14H2,1-4H3,
    (H,26,29)(H,27,30)(H,28,3
    2,33)/b6-5+,13-8+/t16-,18
    -,21+,22-/m0/s1;
    WMLLJSBRSSYYPT-PQUJRENYSA-N    		 CC=CC=CC(=O)N[CH](CC(=O)N[CH](C(C)C)C(=O
    )[CH]1[CH](C)C(=O)NC1=O)c2ccccc2; C/C=C/
    C=C/C(=O)N[C@@H](CC(=O)N[C@@H](C(C)C)C(=
    O)[C@H]1[C@H](C)C(=O)NC1=O)c2ccccc2; CC=
    CC=CC(=O)NC(CC(=O)NC(C(C)C)C(=O)C1C(C(=O
    )NC1=O)C)c2ccccc2; C/C=C/C=C/C(=O)N[C@@H
    ](CC(=O)N[C@@H](C(C)C)C(=O)[C@H]1[C@@H](
    C(=O)NC1=O)C)c2ccccc2    		 Moiramide B;
    (2~{E},4~{E})-~{N}-[(1~{S})-3-[[(2~{S})-3-methyl-1-[(3~{R},4~{S})-4-methyl-2,5-bis(oxidanylidene)pyrrolidin-3-yl]-1-oxi danylidene-butan-2-yl]amino]-3-oxidanylidene-1-phenyl-propyl]hexa-2,4-dienamide
    44612
    YT7
    CHEMBL4297605
    DB13080    		 4 C22 H23 F N2 O2 InChI=1S/C22H23FN2O2/c23-
    19-7-5-17(6-8-19)21(26)15
    -24-11-9-16(10-12-24)13-2
    5-14-18-3-1-2-4-20(18)22(
    25)27/h1-8,16H,9-15H2;
    RNRYULFRLCBRQS-UHFFFAOYSA-N    		 c1ccc2c(c1)CN(C2=O)CC3CCN(CC3)CC(=O)c4cc
    c(cc4)F; O=C(CN1CCC(CC1)CN1Cc2ccccc2C1=O
    )c1ccc(F)cc1; Fc1ccc(cc1)C(=O)CN2CCC(CC2
    )CN3Cc4ccccc4C3=O    		 Roluperidone;
    2-({1-[2-(4-fluorophenyl)-2-oxoethyl]piperidin-4-yl}methyl)-2,3-dihydro-1H-isoindol-1-one;
    MIN-101
    44613
    YT8    		 2 C15 H19 N5 O S InChI=1S/C15H19N5OS/c1-9-
    6-16-14(17-12-5-10(2)19-2
    2-12)18-13(9)20-7-15(21,8
    -20)11-3-4-11/h5-6,11,21H
    ,3-4,7-8H2,1-2H3,(H,16,17
    ,18);
    AYYRUOOCJNTWHJ-UHFFFAOYSA-N    		 Cc1cc(Nc2ncc(C)c(n2)N2CC(O)(C2)C2CC2)sn1
    ; Cc1cc(sn1)Nc2ncc(c(n2)N3CC(C3)(C4CC4)O
    )C; Cc1cc(Nc2ncc(C)c(n2)N3CC(O)(C3)C4CC4
    )sn1    		 3-cyclopropyl-1-{5-methyl-2-[(3-methyl-1,2-thiazol-5-yl)amino]pyrimidin-4-yl}azetidin-3-ol
    44614
    YT9    		 1 C7 H15 B N O6 InChI=1S/C7H15BNO6/c9-7(3
    -10)4-14-8(15-5-7)12-1-6(
    11)2-13-8/h6,10-11H,1-5,9
    H2/q-1/t6-,7-,8-/m0/s1;
    NORKYMYNBIQBFM-FXQIFTODSA-N    		 [B-]12(OCC(CO1)O)OCC(CO2)(CO)N; OCC1(N)C
    O[B-]2(OCC(O)CO2)OC1; N[C]1(CO)CO[B-]2(O
    C[CH](O)CO2)OC1    		 3-azanyl-3-(hydroxymethyl)-1,5,7,11-tetraoxa-6$l^{4}-boraspiro[5.5]undecan-9-ol
    44615
    YTA    		 3 C40 H34 N10 O8 S InChI=1S/C40H34N10O8S/c1-
    57-28-10-21-16(7-26(28)51
    )6-22(45-21)39(55)50-13-1
    7(12-48-15-44-36(41)32-37
    (48)43-14-42-32)29-20-9-2
    3(46-30(20)27(52)11-25(29
    )50)38(54)49-5-4-18-19-8-
    24(40(56)59-3)47-31(19)35
    (58-2)34(53)33(18)49/h6-1
    1,14-15,17,45-47,51-53H,4
    -5,12-13,41H2,1-3H3/t17-/
    m1/s1;
    FJMCEQLVMJYVHU-QGZVFWFLSA-N    		 COc1cc2c(cc1O)cc([nH]2)C(=O)N3C[C@H](c4c
    3cc(c5c4cc([nH]5)C(=O)N6CCc7c6c(c(c8c7cc
    ([nH]8)C(=O)SC)OC)O)O)Cn9cnc(c-1ncnc91)N
    ; N9=CN(CC7CN(C(c1nc2cc(OC)c(cc2c1)O)=O)
    c6cc(O)c8nc(C(=O)N3c5c(CC3)c4cc(nc4c(c5O
    )OC)C(=O)SC)cc8c67)C=%10C(=C9N)N=CN=%10;
    COc1cc2[nH]c(cc2cc1O)C(=O)N3C[CH](Cn4cn
    c(N)c5ncnc45)c6c3cc(O)c7[nH]c(cc67)C(=O)
    N8CCc9c%10cc([nH]c%10c(OC)c(O)c89)C(=O)S
    C; COc1cc2[nH]c(cc2cc1O)C(=O)N3C[C@@H](C
    n4cnc(N)c5ncnc45)c6c3cc(O)c7[nH]c(cc67)C
    (=O)N8CCc9c%10cc([nH]c%10c(OC)c(O)c89)C(
    =O)SC; COc1cc2c(cc1O)cc([nH]2)C(=O)N3CC(
    c4c3cc(c5c4cc([nH]5)C(=O)N6CCc7c6c(c(c8c
    7cc([nH]8)C(=O)SC)OC)O)O)Cn9cnc(c-1ncnc9
    1)N    		 yatakemycin-adenine nucleobase adduct
    44616
    YTB    		 1 C5 H11 N O4 InChI=1S/C5H11NO4/c6-1-2(
    7)4(9)5(10)3(1)8/h1-5,7-1
    0H,6H2/t1-,2-,3-,4+,5-/m1
    /s1;
    LZCRRHQKPAEPKL-PTSYSAGVSA-N    		 C1(C(C(C(C1O)O)O)O)N; C1([C@H]([C@@H]([C
    @@H]([C@@H]1O)O)O)O)N; N[CH]1[CH](O)[CH]
    (O)[CH](O)[CH]1O; N[C@@H]1[C@@H](O)[C@H]
    (O)[C@H](O)[C@@H]1O; OC1C(N)C(O)C(O)C1O    		 (1R,2R,3S,4R,5R)-5-aminocyclopentane-1,2,3,4-tetrol
    44617
    YTC
    CHEMBL2021357    		 2 C22 H24 O7 InChI=1S/C22H24O7/c1-24-1
    9-9-14(10-20(25-2)21(19)2
    6-3)7-16-15(11-27-22(16)2
    3)6-13-4-5-17-18(8-13)29-
    12-28-17/h4-5,8-10,15-16H
    ,6-7,11-12H2,1-3H3/t15-,1
    6+/m1/s1;
    GMLDZDDTZKXJLU-CVEARBPZSA-N    		 COc1cc(cc(c1OC)OC)CC2C(COC2=O)Cc3ccc4c(c
    3)OCO4; COc1cc(C[CH]2[CH](COC2=O)Cc3ccc4
    OCOc4c3)cc(OC)c1OC; COc1cc(C[C@H]2[C@@H]
    (COC2=O)Cc3ccc4OCOc4c3)cc(OC)c1OC; COc1c
    c(cc(c1OC)OC)C[C@H]2[C@@H](COC2=O)Cc3ccc
    4c(c3)OCO4    		 (3~{S},4~{S})-4-(1,3-benzodioxol-5-ylmethyl)-3-[(3,4,5-trimethoxyphenyl)methyl]oxolan-2-one
    44618
    YTD
    CHEMBL5273358    		 4 C21 H26 N2 O2 InChI=1S/C21H26N2O2/c1-21
    (2,20(25)16-7-5-4-6-8-16)
    22-14-15-9-11-18-17(13-15
    )10-12-19(24)23(18)3/h4-9
    ,11,13,20,22,25H,10,12,14
    H2,1-3H3/t20-/m0/s1;
    QITHCLWWRWXBDJ-FQEVSTJZSA-N    		 CN1C(=O)CCc2cc(CNC(C)(C)[C@@H](O)c3ccccc
    3)ccc12; CC(C)(C(c1ccccc1)O)NCc2ccc3c(c2
    )CCC(=O)N3C; CC(C)([C@H](c1ccccc1)O)NCc2
    ccc3c(c2)CCC(=O)N3C; CN1C(=O)CCc2cc(CNC(
    C)(C)[CH](O)c3ccccc3)ccc12; CC(C)(NCc1cc
    c2c(CCC(=O)N2C)c1)C(O)c1ccccc1    		 6-({[(1S)-1-hydroxy-2-methyl-1-phenylpropan-2-yl]amino}methyl)-1-methyl-3,4-dihydroquinolin-2(1H)-one
    44619
    YTF    		 0 C9 H18 N2 O3 InChI=1S/C9H18N2O3/c1-2-1
    4-9(13)6-4-7(10)3-5-8(11)
    12/h7H,2-6,10H2,1H3,(H2,1
    1,12)/t7-/m0/s1;
    ZEVHIIRETBYBHR-ZETCQYMHSA-N    		 CCOC(=O)CC[C@H](CCC(=O)N)N; CCOC(=O)CC[C
    @@H](N)CCC(N)=O; CCOC(=O)CCC(CCC(=O)N)N;
    CCOC(=O)CC[CH](N)CCC(N)=O    		 ethyl (4~{S})-4,7-bis(azanyl)-7-oxidanylidene-heptanoate
    44620
    YTG    		 1 C26 H24 Cl N3 O3 InChI=1S/C26H24ClN3O3/c1-
    30(20-9-7-19(27)8-10-20)2
    6(33)24(13-17-5-3-2-4-6-1
    7)29-25(32)14-18-16-28-23
    -12-11-21(31)15-22(18)23/
    h2-12,15-16,24,28,31H,13-
    14H2,1H3,(H,29,32)/t24-/m
    0/s1;
    NPICZGLGMXHEPY-DEOSSOPVSA-N    		 CN(C(=O)[C@H](Cc1ccccc1)NC(=O)Cc2c[nH]c3
    ccc(O)cc23)c4ccc(Cl)cc4; CN(C(=O)[CH](Cc
    1ccccc1)NC(=O)Cc2c[nH]c3ccc(O)cc23)c4ccc
    (Cl)cc4; CN(c1ccc(cc1)Cl)C(=O)[C@H](Cc2c
    cccc2)NC(=O)Cc3c[nH]c4c3cc(cc4)O; CN(c1c
    cc(cc1)Cl)C(=O)C(Cc2ccccc2)NC(=O)Cc3c[nH
    ]c4c3cc(cc4)O; Clc1ccc(cc1)N(C)C(=O)C(Cc
    1ccccc1)NC(=O)Cc1c[NH]c2ccc(O)cc21    		 N-(4-chlorophenyl)-Nalpha-[(5-hydroxy-1H-indol-3-yl)acetyl]-N-methyl-L-phenylalaninamide
    44621
    YTH
    CHEMBL1742182
    ZINC000001574931    		 0 C4 H10 N O6 P InChI=1S/C4H10NO6P/c1-2(3
    (5)4(6)7)11-12(8,9)10/h2-
    3H,5H2,1H3,(H,6,7)(H2,8,9
    ,10)/t2-,3-/m0/s1;
    USRGIUJOYOXOQJ-HRFVKAFMSA-N    		 C[CH](O[P](O)(O)=O)[CH](N)C(O)=O; C[C@@H
    ]([C@@H](C(=O)O)N)OP(=O)(O)O; O=P(OC(C)C
    (N)C(=O)O)(O)O; C[C@H](O[P](O)(O)=O)[C@H
    ](N)C(O)=O; CC(C(C(=O)O)N)OP(=O)(O)O    		 O-phosphono-L-allothreonine
    44622
    YTI    		 0 C9 H13 N2 O7 P InChI=1S/C9H13N2O7P/c1-5-
    3-11(9(13)10-8(5)12)7-2-6
    (4-17-7)18-19(14,15)16/h3
    ,6-7H,2,4H2,1H3,(H,10,12,
    13)(H2,14,15,16)/t6-,7-/m
    1/s1;
    KKIOPTSGYFLUCQ-RNFRBKRXSA-N    		 CC1=CN([CH]2C[CH](CO2)O[P](O)(O)=O)C(=O)
    NC1=O; CC1=CN(C(=O)NC1=O)C2CC(CO2)OP(=O)
    (O)O; CC1=CN(C(=O)NC1=O)[C@H]2C[C@H](CO2
    )OP(=O)(O)O; CC1=CN([C@H]2C[C@H](CO2)O[P
    ](O)(O)=O)C(=O)NC1=O; O=P(O)(O)OC1COC(C1
    )N1C=C(C)C(=O)NC1=O    		 (3R,5R)-5-(5-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)oxolan-3-yl dihydrogen phosphate
    44623
    YTJ    		 1 C26 H20 Cl N3 O3 InChI=1S/C26H20ClN3O3/c1-
    32-9-10-33-23-12-19(11-21
    (27)14-23)25-13-20(24-7-3
    -2-5-18(24)15-28)17-30(26
    (25)31)22-6-4-8-29-16-22/
    h2-8,11-14,16-17H,9-10H2,
    1H3;
    QRCHFFNDYYKHQM-UHFFFAOYSA-N    		 COCCOc1cc(Cl)cc(c1)C2=CC(=CN(C2=O)c3cccn
    c3)c4ccccc4C#N; N#Cc1ccccc1C1=CN(c2cnccc
    2)C(=O)C(=C1)c1cc(OCCOC)cc(Cl)c1; COCCOc
    1cc(cc(c1)Cl)C2=CC(=CN(C2=O)c3cccnc3)c4c
    cccc4C#N    		 2-{3-[3-chloro-5-(2-methoxyethoxy)phenyl]-2-oxo-2H-[1,3'-bipyridin]-5-yl}benzonitrile
    44624
    YTM    		 1 C28 H21 Cl N4 O4 InChI=1S/C28H21ClN4O4/c29
    -21-11-19(12-23(14-21)37-
    10-8-18-5-2-1-3-6-18)24-1
    3-20(25-16-31-28(36)32-26
    (25)34)17-33(27(24)35)22-
    7-4-9-30-15-22/h1-7,9,11-
    17H,8,10H2,(H2,31,32,34,3
    6);
    JVSFPWJWCIUVJO-UHFFFAOYSA-N    		 c1ccc(cc1)CCOc2cc(cc(c2)Cl)C3=CC(=CN(C3=
    O)c4cccnc4)C5=CNC(=O)NC5=O; O=C1NC=C(C2=
    CN(c3cnccc3)C(=O)C(=C2)c2cc(OCCc3ccccc3)
    cc(Cl)c2)C(=O)N1; Clc1cc(OCCc2ccccc2)cc(
    c1)C3=CC(=CN(C3=O)c4cccnc4)C5=CNC(=O)NC5
    =O    		 5-{3-[3-chloro-5-(2-phenylethoxy)phenyl]-2-oxo-2H-[1,3'-bipyridin]-5-yl}pyrimidine-2,4(1H,3H)-dione
    44625
    YTN
    CHEMBL471067
    ZINC000001575142    		 2 C22 H24 O7 InChI=1S/C22H24O7/c1-24-1
    9-9-14(10-20(25-2)21(19)2
    6-3)7-16-15(11-27-22(16)2
    3)6-13-4-5-17-18(8-13)29-
    12-28-17/h4-5,8-10,15-16H
    ,6-7,11-12H2,1-3H3/t15-,1
    6+/m0/s1;
    GMLDZDDTZKXJLU-JKSUJKDBSA-N    		 COc1cc(cc(c1OC)OC)CC2C(COC2=O)Cc3ccc4c(c
    3)OCO4; COc1cc(cc(c1OC)OC)C[C@@H]2[C@H](
    COC2=O)Cc3ccc4c(c3)OCO4; COc1cc(C[CH]2[C
    H](COC2=O)Cc3ccc4OCOc4c3)cc(OC)c1OC; COc
    1cc(C[C@@H]2[C@H](COC2=O)Cc3ccc4OCOc4c3)
    cc(OC)c1OC    		 (3~{R},4~{R})-4-(1,3-benzodioxol-5-ylmethyl)-3-[(3,4,5-trimethoxyphenyl)methyl]oxolan-2-one
    44626
    YTO    		 1 C22 H21 F N4 O5 S InChI=1S/C22H21FN4O5S/c1-
    12(32-10-15-9-24-27-26-15
    )16-4-3-5-17-19(21(22(28)
    29)25-20(16)17)13-6-7-14(
    18(23)8-13)11-33(2,30)31/
    h3-9,12,25H,10-11H2,1-2H3
    ,(H,28,29)(H,24,26,27)/t1
    2-/m1/s1;
    GMSPDCZAPVZKON-GFCCVEGCSA-N    		 C[CH](OCc1[nH]nnc1)c2cccc3c2[nH]c(C(O)=O
    )c3c4ccc(C[S](C)(=O)=O)c(F)c4; C[C@@H](O
    Cc1[nH]nnc1)c2cccc3c2[nH]c(C(O)=O)c3c4cc
    c(C[S](C)(=O)=O)c(F)c4; CC(c1cccc2c1[nH]
    c(c2c3ccc(c(c3)F)CS(=O)(=O)C)C(=O)O)OCc4
    cnn[nH]4; C[C@H](c1cccc2c1[nH]c(c2c3ccc(
    c(c3)F)CS(=O)(=O)C)C(=O)O)OCc4cnn[nH]4    		 3-[3-fluoranyl-4-(methylsulfonylmethyl)phenyl]-7-[(1~{R})-1-(1~{H}-1,2,3-triazol-5-ylmethoxy)ethyl]-1~{H}-indole-2-carboxylic acid
    44627
    YTP
    CHEMBL375739
    ZINC000000164888    		 1 C9 H10 O2 InChI=1S/C9H10O2/c1-6-5-8
    (7(2)10)3-4-9(6)11/h3-5,1
    1H,1-2H3;
    LXBHHIZIQVZGFN-UHFFFAOYSA-N    		 CC(=O)c1ccc(O)c(C)c1; Cc1cc(ccc1O)C(=O)C
    ; O=C(c1ccc(O)c(c1)C)C    		 1-(4-hydroxy-3-methylphenyl)ethanone
    44628
    YTR
    CHEMBL453233
    ZINC000040846176    		 4 C13 H15 N O3 InChI=1S/C13H15NO3/c1-8-7
    -11(15)14(2)12-9(8)5-6-10
    (16-3)13(12)17-4/h5-7H,1-
    4H3;
    DHJBSOKLGMWDBA-UHFFFAOYSA-N    		 CC1=CC(=O)N(c2c1ccc(c2OC)OC)C; COc1ccc2C
    (=CC(=O)N(C)c2c1OC)C; O=C2C=C(c1c(c(OC)c
    (OC)cc1)N2C)C    		 7,8-dimethoxy-1,4-dimethylquinolin-2(1H)-one
    44629
    YTS    		 1 C26 H23 Cl N6 O5 InChI=1S/C26H23ClN6O5/c27
    -18-8-16(9-20(11-18)38-7-
    6-32-5-4-29-23(34)15-32)2
    1-10-17(22-13-30-26(37)31
    -24(22)35)14-33(25(21)36)
    19-2-1-3-28-12-19/h1-3,8-
    14H,4-7,15H2,(H,29,34)(H2
    ,30,31,35,37);
    ROLIIXCVQCAWPI-UHFFFAOYSA-N    		 Clc1cc(OCCN2CCNC(=O)C2)cc(c1)C3=CC(=CN(C
    3=O)c4cccnc4)C5=CNC(=O)NC5=O; O=C1NC=C(C
    (=O)N1)C=1C=C(C(=O)N(C=1)c1cccnc1)c1cc(O
    CCN2CC(=O)NCC2)cc(Cl)c1; c1cc(cnc1)N2C=C
    (C=C(C2=O)c3cc(cc(c3)Cl)OCCN4CCNC(=O)C4)
    C5=CNC(=O)NC5=O    		 5-(3-{3-chloro-5-[2-(3-oxopiperazin-1-yl)ethoxy]phenyl}-2-oxo-2H-[1,3'-bipyridin]-5-yl)pyrimidine-2,4(1H,3H)-dione
    44630
    YTT
    CHEMBL189558
    DB08761    		 7 C18 H18 N2 O4 InChI=1S/C18H18N2O4/c21-1
    3-5-1-11(2-6-13)9-15-17(2
    3)20-16(18(24)19-15)10-12
    -3-7-14(22)8-4-12/h1-8,15
    -16,21-22H,9-10H2,(H,19,2
    4)(H,20,23)/t15-,16-/m0/s
    1;
    NGPCLOGFGKJCBP-HOTGVXAUSA-N    		 Oc1ccc(C[C@@H]2NC(=O)[C@H](Cc3ccc(O)cc3)
    NC2=O)cc1; c1cc(ccc1C[C@H]2C(=O)N[C@H](C
    (=O)N2)Cc3ccc(cc3)O)O; c1cc(ccc1CC2C(=O)
    NC(C(=O)N2)Cc3ccc(cc3)O)O; Oc1ccc(C[CH]2
    NC(=O)[CH](Cc3ccc(O)cc3)NC2=O)cc1; O=C1N
    C(C(=O)NC1Cc2ccc(O)cc2)Cc3ccc(O)cc3    		 (3S,6S)-3,6-bis(4-hydroxybenzyl)piperazine-2,5-dione;
    cyclo(tyrosyl-tyrosyl);
    Cyclo(tyr-tyr)
    44631
    YTU    		 1 C19 H14 F3 N5 O InChI=1S/C19H14F3N5O/c20-
    19(21,22)15-10-16(28)27-1
    8(24-15)25-17(26-27)23-11
    -12-6-8-14(9-7-12)13-4-2-
    1-3-5-13/h1-10H,11H2,(H2,
    23,24,25,26);
    HGOVKCIZMLIJSM-UHFFFAOYSA-N    		 FC(F)(F)C1=CC(=O)n2nc(nc2N1)NCc1ccc(cc1)
    c1ccccc1; FC(F)(F)C1=CC(=O)n2nc(NCc3ccc(
    cc3)c4ccccc4)nc2N1; c1ccc(cc1)c2ccc(cc2)
    CNc3nc4n(n3)C(=O)C=C(N4)C(F)(F)F    		 (8S)-2-{[([1,1'-biphenyl]-4-yl)methyl]amino}-5-(trifluoromethyl)[1,2,4]triazolo[1,5-a]pyrimidin-7(4H)-one
    44632
    YTV    		 1 C25 H23 Cl N4 O5 InChI=1S/C25H23ClN4O5/c1-
    25(2,34)5-7-35-19-9-15(8-
    17(26)11-19)20-10-16(21-1
    3-28-24(33)29-22(21)31)14
    -30(23(20)32)18-4-3-6-27-
    12-18/h3-4,6,8-14,34H,5,7
    H2,1-2H3,(H2,28,29,31,33);
    JKRQOBZCXCNDAL-UHFFFAOYSA-N    		 CC(C)(O)CCOc1cc(Cl)cc(c1)C2=CC(=CN(C2=O)
    c3cccnc3)C4=CNC(=O)NC4=O; CC(C)(CCOc1cc(
    cc(c1)Cl)C2=CC(=CN(C2=O)c3cccnc3)C4=CNC(
    =O)NC4=O)O; CC(C)(O)CCOc1cc(cc(Cl)c1)C1=
    CC(=CN(c2cnccc2)C1=O)C1=CNC(=O)NC1=O    		 5-{3-[3-chloro-5-(3-hydroxy-3-methylbutoxy)phenyl]-2-oxo-2H-[1,3'-bipyridin]-5-yl}pyrimidine-2,4(1H,3H)-dione
    44633
    YTW    		 3 C7 H13 N O7 S InChI=1S/C7H13NO7S/c9-1-2
    -4(10)6(12)5(11)3-7(2)15-
    16(13,14)8-3/h2-12H,1H2/t
    2-,3-,4+,5+,6+,7+/m1/s1;
    LDXSPHJOJCEWFB-MREPKMFUSA-N    		 C([C@@H]1[C@@H]([C@@H]([C@H]([C@@H]2[C@H
    ]1OS(=O)(=O)N2)O)O)O)O; OC[CH]1[CH](O)[C
    H](O)[CH](O)[CH]2N[S](=O)(=O)O[CH]12; OC
    [C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H]2N[
    S](=O)(=O)O[C@@H]12; C(C1C(C(C(C2C1OS(=O
    )(=O)N2)O)O)O)O    		 (3~{a}~{R},4~{S},5~{S},6~{S},7~{R},7~{a}~{S})-7-(hydroxymethyl)-2,2-bis(oxidanylidene)-3~{a},4,5,6,7,7~{a}-hexahydro-3~{H}-benzo[d][1,2,3]oxathiazole-4,5,6-triol
    44634
    YTX
    CHEMBL1562
    ZINC000000388262    		 2 C9 H10 O4 InChI=1S/C9H10O4/c1-13-8-
    4-6(5-9(11)12)2-3-7(8)10/
    h2-4,10H,5H2,1H3,(H,11,12
    );
    QRMZSPFSDQBLIX-UHFFFAOYSA-N    		 COc1cc(ccc1O)CC(=O)O; COc1cc(CC(O)=O)ccc
    1O    		 2-(3-methoxy-4-oxidanyl-phenyl)ethanoic acid
    44635
    YTY    		 2 C36 H55 N2 O12 P S InChI=1S/C36H55N2O12PS/c1
    -6-26(7-2)21-38(52(43,44)
    30-16-12-28(13-17-30)25(5
    )39)22-33(40)32(37-36(41)
    50-34-23-46-35-31(34)18-1
    9-45-35)20-27-10-14-29(15
    -11-27)47-24-51(42,48-8-3
    )49-9-4/h10-17,25-26,31-3
    5,39-40H,6-9,18-24H2,1-5H
    3,(H,37,41)/t25-,31-,32-,
    33+,34-,35+/m0/s1;
    KMUMRQJEBJVXAH-ORTQDSPQSA-N    		 CCO[P](=O)(COc1ccc(C[CH](NC(=O)O[CH]2CO[
    CH]3OCC[CH]23)[CH](O)CN(CC(CC)CC)[S](=O)
    (=O)c4ccc(cc4)[CH](C)O)cc1)OCC; CCC(CC)C
    N(CC(C(Cc1ccc(cc1)OCP(=O)(OCC)OCC)NC(=O)
    OC2COC3C2CCO3)O)S(=O)(=O)c4ccc(cc4)C(C)O
    ; CCO[P](=O)(COc1ccc(C[C@H](NC(=O)O[C@H]
    2CO[C@H]3OCC[C@@H]23)[C@H](O)CN(CC(CC)CC
    )[S](=O)(=O)c4ccc(cc4)[C@H](C)O)cc1)OCC;
    CC(O)c1ccc(cc1)S(=O)(=O)N(CC(CC)CC)CC(O
    )C(Cc1ccc(OCP(=O)(OCC)OCC)cc1)NC(=O)OC1C
    OC2OCCC12; CCC(CC)CN(C[C@H]([C@H](Cc1ccc
    (cc1)OCP(=O)(OCC)OCC)NC(=O)O[C@H]2CO[C@@
    H]3[C@H]2CCO3)O)S(=O)(=O)c4ccc(cc4)[C@H]
    (C)O    		 diethyl [(4-{(2S,3R)-4-[(2-ethylbutyl){4-[(1S)-1-hydroxyethyl]benzene-1-sulfonyl}amino]-2-[({[(3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl]oxy}carbonyl)amino]-3-hydroxybutyl}phenoxy)methyl]phosphonate
    44636
    YTZ
    CHEMBL437
    DB06147
    ZINC000000121458    		 8 C9 H9 N3 O2 S2 InChI=1S/C9H9N3O2S2/c10-7
    -1-3-8(4-2-7)16(13,14)12-
    9-11-5-6-15-9/h1-6H,10H2,
    (H,11,12);
    JNMRHUJNCSQMMB-UHFFFAOYSA-N    		 c1cc(ccc1N)S(=O)(=O)Nc2nccs2; O=S(=O)(Nc
    1nccs1)c2ccc(N)cc2; Nc1ccc(cc1)[S](=O)(=
    O)Nc2sccn2    		 4-amino-N-(1,3-thiazol-2-yl)benzenesulfonamide;
    Sulfathiazole
    44637
    YU0    		 1 C20 H23 F N2 O3 S InChI=1S/C20H23FN2O3S/c1-
    11(2)14-5-4-6-15-17(19(20
    (24)25)23-18(14)15)12-7-8
    -13(16(21)9-12)10-27(3,22
    )26/h4-9,11,23,26H,10,22H
    2,1-3H3,(H,24,25);
    MQEDGVPPDOWGOB-UHFFFAOYSA-N    		 CC(C)c1cccc2c1[nH]c(c2c3ccc(c(c3)F)CS(C)
    (N)O)C(=O)O; CC(C)c1cccc2c1[nH]c(C(O)=O)
    c2c3ccc(C[S](C)(N)O)c(F)c3; CC(C)c1cccc2
    c1[nH]c(c2c3ccc(c(c3)F)C[S@@](C)(N)O)C(=
    O)O; CC(C)c1cccc2c1[nH]c(C(O)=O)c2c3ccc(
    C[S@@](C)(N)O)c(F)c3    		 3-[4-[(azanyl-methyl-oxidanyl-$l^{4}-sulfanyl)methyl]-3-fluoranyl-phenyl]-7-propan-2-yl-1~{H}-indole-2-carboxylic acid
    44638
    YU2    		 1 C19 H16 Br N3 O4 InChI=1S/C19H16BrN3O4/c1-
    23-16(19(26)27)9-15(22-23
    )12-4-2-3-11(7-12)10-21-1
    8(25)14-8-13(20)5-6-17(14
    )24/h2-9,24H,10H2,1H3,(H,
    21,25)(H,26,27);
    JYLMGLYHQIVVHF-UHFFFAOYSA-N    		 Cn1c(cc(n1)c2cccc(c2)CNC(=O)c3cc(ccc3O)B
    r)C(=O)O; Cn1nc(cc1C(O)=O)c2cccc(CNC(=O)
    c3cc(Br)ccc3O)c2; Cn1nc(cc1C(=O)O)c1cc(C
    NC(=O)c2cc(Br)ccc2O)ccc1    		 (3P)-3-{3-[(5-bromo-2-hydroxybenzamido)methyl]phenyl}-1-methyl-1H-pyrazole-5-carboxylic acid
    44639
    YU3    		 1 C24 H21 F N2 O5 S InChI=1S/C24H21FN2O5S/c1-
    13(17-7-4-10-26-23(17)28)
    16-5-3-6-18-20(22(24(29)3
    0)27-21(16)18)14-8-9-15(1
    9(25)11-14)12-33(2,31)32/
    h3-11,13,27H,12H2,1-2H3,(
    H,26,28)(H,29,30)/t13-/m0
    /s1;
    KPFIGINTOHZVNI-ZDUSSCGKSA-N    		 CC(c1cccc2c1[nH]c(c2c3ccc(c(c3)F)CS(=O)(
    =O)C)C(=O)O)C4=CC=CNC4=O; C[C@H](C1=CC=C
    NC1=O)c2cccc3c2[nH]c(C(O)=O)c3c4ccc(C[S]
    (C)(=O)=O)c(F)c4; C[CH](C1=CC=CNC1=O)c2c
    ccc3c2[nH]c(C(O)=O)c3c4ccc(C[S](C)(=O)=O
    )c(F)c4; C[C@@H](c1cccc2c1[nH]c(c2c3ccc(
    c(c3)F)CS(=O)(=O)C)C(=O)O)C4=CC=CNC4=O    		 3-[3-fluoranyl-4-(methylsulfonylmethyl)phenyl]-7-[(1~{S})-1-(2-oxidanylidene-1~{H}-pyridin-3-yl)ethyl]-1~{H}-indole-2-carboxylic acid
    44640
    YU4
    CHEMBL4863054    		 1 C23 H16 Cl F3 N4 O4 InChI=1S/C23H16ClF3N4O4/c
    24-15-6-13(7-17(9-15)35-5
    -3-23(25,26)27)18-8-14(19
    -11-29-22(34)30-20(19)32)
    12-31(21(18)33)16-2-1-4-2
    8-10-16/h1-2,4,6-12H,3,5H
    2,(H2,29,30,32,34);
    BHQBUUBHCKLKLD-UHFFFAOYSA-N    		 FC(F)(F)CCOc1cc(Cl)cc(c1)C2=CC(=CN(C2=O)
    c3cccnc3)C4=CNC(=O)NC4=O; FC(F)(F)CCOc1c
    c(cc(Cl)c1)C1=CC(=CN(c2cnccc2)C1=O)C1=CN
    C(=O)NC1=O; c1cc(cnc1)N2C=C(C=C(C2=O)c3c
    c(cc(c3)Cl)OCCC(F)(F)F)C4=CNC(=O)NC4=O    		 5-{3-[3-chloro-5-(3,3,3-trifluoropropoxy)phenyl]-2-oxo-2H-[1,3'-bipyridin]-5-yl}pyrimidine-2,4(1H,3H)-dione
    44641
    YU6    		 2 C27 H27 Cl N4 O2 InChI=1S/C27H27ClN4O2/c1-
    18-7-8-21(23(28)13-18)20-
    14-22(27(33)34)26-24(15-2
    0)29-25(30-26)17-32-11-9-
    31(10-12-32)16-19-5-3-2-4
    -6-19/h2-8,13-15H,9-12,16
    -17H2,1H3,(H,29,30)(H,33,
    34);
    GFNSGOYZMZLPLR-UHFFFAOYSA-N    		 Cc1ccc(c(c1)Cl)c2cc(c3c(c2)nc([nH]3)CN4C
    CN(CC4)Cc5ccccc5)C(=O)O; Cc1ccc(c(Cl)c1)
    c1cc2nc([NH]c2c(c1)C(=O)O)CN1CCN(CC1)Cc1
    ccccc1; Cc1ccc(c(Cl)c1)c2cc3nc(CN4CCN(CC
    4)Cc5ccccc5)[nH]c3c(c2)C(O)=O    		 (5M)-2-[(4-benzylpiperazin-1-yl)methyl]-5-(2-chloro-4-methylphenyl)-1H-benzimidazole-7-carboxylic acid
    44642
    YU7
    ZINC000036661491    		 1 C18 H15 Cl N2 O2 InChI=1S/C18H15ClN2O2/c19
    -17-9-5-4-8-14(17)10-21-1
    1-15(13-6-2-1-3-7-13)16(1
    2-21)18(22)20-23/h1-9,11-
    12,23H,10H2,(H,20,22);
    SFMZKKRSVVMNSR-UHFFFAOYSA-N    		 ONC(=O)c1cn(Cc2ccccc2Cl)cc1c3ccccc3; Clc
    1ccccc1Cn2cc(c(c2)C(=O)NO)c3ccccc3; c1cc
    c(cc1)c2cn(cc2C(=O)NO)Cc3ccccc3Cl    		 1-[(2-chlorophenyl)methyl]-N-hydroxy-4-phenyl-1H-pyrrole-3-carboxamide
    44643
    YU8    		 1 C26 H28 F N3 O6 S InChI=1S/C26H28FN3O6S/c1-
    14(30-13-26(36-25(30)33)9
    -15(10-26)11-28)18-4-3-5-
    19-21(23(24(31)32)29-22(1
    8)19)16-6-7-17(20(27)8-16
    )12-37(2,34)35/h3-8,14-15
    ,29H,9-13,28H2,1-2H3,(H,3
    1,32)/t14-,15-,26+/m0/s1;
    MBYRZQDWQTWLAQ-FLDNJWGVSA-N    		 C[C@@H](c1cccc2c1[nH]c(c2c3ccc(c(c3)F)CS
    (=O)(=O)C)C(=O)O)N4CC5(CC(C5)CN)OC4=O; C
    [C@H](N1C[C@@]2(C[C@@H](CN)C2)OC1=O)c3cc
    cc4c3[nH]c(C(O)=O)c4c5ccc(C[S](C)(=O)=O)
    c(F)c5; C[CH](N1C[C]2(C[CH](CN)C2)OC1=O)
    c3cccc4c3[nH]c(C(O)=O)c4c5ccc(C[S](C)(=O
    )=O)c(F)c5; CC(c1cccc2c1[nH]c(c2c3ccc(c(
    c3)F)CS(=O)(=O)C)C(=O)O)N4CC5(CC(C5)CN)O
    C4=O    		 7-[(1~{S})-1-[2-(aminomethyl)-6-oxidanylidene-5-oxa-7-azaspiro[3.4]octan-7-yl]ethyl]-3-[3-fluoranyl-4-(methylsulfonylmethyl)phenyl]-1~{H}-indole-2-carboxylic acid
    44644
    YUA    		 4 C32 H44 N2 O8 S InChI=1S/C32H44N2O8S/c1-3
    -21(4-2)18-34(43(38,39)24
    -11-12-25-23(17-24)10-13-
    28(25)35)19-29(36)27(16-2
    2-8-6-5-7-9-22)33-32(37)4
    2-30-20-41-31-26(30)14-15
    -40-31/h5-9,11-12,17,21,2
    6-31,35-36H,3-4,10,13-16,
    18-20H2,1-2H3,(H,33,37)/t
    26-,27-,28-,29+,30-,31+/m
    0/s1;
    FQRWTUJZERRDEY-NZHSYQGNSA-N    		 CCC(CC)CN(C[C@H]([C@H](Cc1ccccc1)NC(=O)O
    [C@H]2CO[C@@H]3[C@H]2CCO3)O)S(=O)(=O)c4c
    cc5c(c4)CC[C@@H]5O; CCC(CC)CN(CC(C(Cc1cc
    ccc1)NC(=O)OC2COC3C2CCO3)O)S(=O)(=O)c4cc
    c5c(c4)CCC5O; CCC(CC)CN(C[C@@H](O)[C@H](
    Cc1ccccc1)NC(=O)O[C@H]2CO[C@H]3OCC[C@@H]
    23)[S](=O)(=O)c4ccc5[C@@H](O)CCc5c4; CCC
    (CC)CN(C[CH](O)[CH](Cc1ccccc1)NC(=O)O[CH
    ]2CO[CH]3OCC[CH]23)[S](=O)(=O)c4ccc5[CH]
    (O)CCc5c4; OC1CCc2cc(ccc21)S(=O)(=O)N(CC
    (CC)CC)CC(O)C(Cc1ccccc1)NC(=O)OC1COC2OCC
    C12    		 (3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl [(2S,3R)-4-{(2-ethylbutyl)[(1S)-1-hydroxy-2,3-dihydro-1H-indene-5-sulfonyl]amino}-3-hydroxy-1-phenylbutan-2-yl]carbamate
    44645
    YUB    		 1 C19 H16 Cl F N6 O InChI=1S/C19H16ClFN6O/c20
    -14-6-2-1-5-12(14)10-23-1
    8-25-19-24-13(9-17(28)27(
    19)26-18)11-22-16-8-4-3-7
    -15(16)21/h1-9,22H,10-11H
    2,(H2,23,24,25,26);
    WBXJTDUOPQEFCN-UHFFFAOYSA-N    		 c1ccc(c(c1)CNc2nc3n(n2)C(=O)C=C(N3)CNc4c
    cccc4F)Cl; Fc1ccccc1NCC2=CC(=O)n3nc(NCc4
    ccccc4Cl)nc3N2; Fc1ccccc1NCC1=CC(=O)n2nc
    (nc2N1)NCc1ccccc1Cl    		 (8R)-2-{[(2-chlorophenyl)methyl]amino}-5-[(2-fluoroanilino)methyl][1,2,4]triazolo[1,5-a]pyrimidin-7(4H)-one
    44646
    YUC    		 1 C26 H27 N5 O6 S InChI=1S/C26H27N5O6S/c1-1
    4(31-13-26(37-25(31)34)9-
    15(10-26)11-27)18-4-3-5-1
    9-21(23(24(32)33)29-22(18
    )19)16-6-7-20(17(8-16)12-
    28)30-38(2,35)36/h3-8,14-
    15,29-30H,9-11,13,27H2,1-
    2H3,(H,32,33)/t14-,15-,26
    -/m0/s1;
    MGTBOPZXDJTSFZ-USBFQFRLSA-N    		 CC(c1cccc2c1[nH]c(c2c3ccc(c(c3)C#N)NS(=O
    )(=O)C)C(=O)O)N4CC5(CC(C5)CN)OC4=O; C[CH
    ](N1C[C]2(C[CH](CN)C2)OC1=O)c3cccc4c3[nH
    ]c(C(O)=O)c4c5ccc(N[S](C)(=O)=O)c(c5)C#N
    ; C[C@H](N1C[C@@]2(C[C@H](CN)C2)OC1=O)c3
    cccc4c3[nH]c(C(O)=O)c4c5ccc(N[S](C)(=O)=
    O)c(c5)C#N; C[C@@H](c1cccc2c1[nH]c(c2c3c
    cc(c(c3)C#N)NS(=O)(=O)C)C(=O)O)N4CC5(CC(
    C5)CN)OC4=O    		 7-[(1~{S})-1-[2-(aminomethyl)-6-oxidanylidene-5-oxa-7-azaspiro[3.4]octan-7-yl]ethyl]-3-[3-cyano-4-(methylsulfonylamino)phenyl]-1~{H}-indole-2-carboxylic acid
    44647
    YUD    		 4 C31 H42 N2 O8 S InChI=1S/C31H42N2O8S/c1-3
    -20(2)17-33(42(37,38)23-1
    0-11-24-22(16-23)9-12-27(
    24)34)18-28(35)26(15-21-7
    -5-4-6-8-21)32-31(36)41-2
    9-19-40-30-25(29)13-14-39
    -30/h4-8,10-11,16,20,25-3
    0,34-35H,3,9,12-15,17-19H
    2,1-2H3,(H,32,36)/t20-,25
    -,26-,27-,28+,29-,30+/m0/
    s1;
    HRBACQIPGZSMKH-YYVMTJSFSA-N    		 OC1CCc2cc(ccc21)S(=O)(=O)N(CC(C)CC)CC(O)
    C(Cc1ccccc1)NC(=O)OC1COC2OCCC12; CC[C@H]
    (C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[
    C@H]2CO[C@H]3OCC[C@@H]23)[S](=O)(=O)c4cc
    c5[C@@H](O)CCc5c4; CCC(C)CN(CC(C(Cc1cccc
    c1)NC(=O)OC2COC3C2CCO3)O)S(=O)(=O)c4ccc5
    c(c4)CCC5O; CC[CH](C)CN(C[CH](O)[CH](Cc1
    ccccc1)NC(=O)O[CH]2CO[CH]3OCC[CH]23)[S](
    =O)(=O)c4ccc5[CH](O)CCc5c4; CC[C@H](C)CN
    (C[C@H]([C@H](Cc1ccccc1)NC(=O)O[C@H]2CO[
    C@@H]3[C@H]2CCO3)O)S(=O)(=O)c4ccc5c(c4)C
    C[C@@H]5O    		 (3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl [(2S,3R)-3-hydroxy-4-{[(1S)-1-hydroxy-2,3-dihydro-1H-indene-5-sulfonyl][(2S)-2-methylbutyl]amino}-1-phenylbutan-2-yl]carbamate
    44648
    YUF    		 1 C21 H15 Cl N2 O2 InChI=1S/C21H15ClN2O2/c1-
    13-7-8-16(18(22)9-13)14-1
    0-17(21(25)26)20-19(11-14
    )23-12-24(20)15-5-3-2-4-6
    -15/h2-12H,1H3,(H,25,26);
    PATJCTSZIAWBSO-UHFFFAOYSA-N    		 Cc1ccc(c(Cl)c1)c2cc3ncn(c4ccccc4)c3c(c2)
    C(O)=O; Cc1ccc(c2cc3ncn(c3c(c2)C(=O)O)c2
    ccccc2)c(Cl)c1; Cc1ccc(c(c1)Cl)c2cc(c3c(
    c2)ncn3c4ccccc4)C(=O)O    		 (5M)-5-(2-chloro-4-methylphenyl)-1-phenyl-1H-benzimidazole-7-carboxylic acid
    44649
    YUG
    ZINC000098209653    		 2 C12 H6 Br4 O2 InChI=1S/C12H6Br4O2/c13-6
    -1-3-9(8(15)5-6)18-10-4-2
    -7(14)12(17)11(10)16/h1-5
    ,17H;
    JKSJZAPNQVINPS-UHFFFAOYSA-N    		 c1cc(c(cc1Br)Br)Oc2ccc(c(c2Br)O)Br; Brc2
    ccc(Oc1ccc(Br)cc1Br)c(Br)c2O; Oc1c(Br)cc
    c(Oc2ccc(Br)cc2Br)c1Br    		 2,6-dibromo-3-(2,4-dibromophenoxy)phenol
    44650
    YUH    		 1 C23 H24 N4 O5 InChI=1S/C23H24N4O5/c1-12
    (27-11-23(32-22(27)31)7-1
    3(8-23)9-24)15-3-2-4-16-1
    8(14-5-6-17(28)25-10-14)2
    0(21(29)30)26-19(15)16/h2
    -6,10,12-13,26H,7-9,11,24
    H2,1H3,(H,25,28)(H,29,30)
    /t12-,13-,23-/m0/s1;
    LLBMGKUHSOANJG-XCMOZONUSA-N    		 C[CH](N1C[C]2(C[CH](CN)C2)OC1=O)c3cccc4c
    3[nH]c(C(O)=O)c4C5=CNC(=O)C=C5; C[C@@H](
    c1cccc2c1[nH]c(c2C3=CNC(=O)C=C3)C(=O)O)N
    4CC5(CC(C5)CN)OC4=O; C[C@H](N1C[C@@]2(C[
    C@H](CN)C2)OC1=O)c3cccc4c3[nH]c(C(O)=O)c
    4C5=CNC(=O)C=C5; CC(c1cccc2c1[nH]c(c2C3=
    CNC(=O)C=C3)C(=O)O)N4CC5(CC(C5)CN)OC4=O    		 7-[(1~{S})-1-[2-(aminomethyl)-6-oxidanylidene-5-oxa-7-azaspiro[3.4]octan-7-yl]ethyl]-3-(6-oxidanylidene-1~{H}-pyridin-3-yl)-1~{H}-indole-2-carboxylic acid
    44651
    YUI
    CHEMBL4105150    		 2 C26 H25 Cl N4 O3 InChI=1S/C26H25ClN4O3/c1-
    17-15-31(26(33)29-25(17)3
    2)20-9-11-30(12-10-20)16-
    19-14-24(22-7-2-3-8-23(22
    )28-19)34-21-6-4-5-18(27)
    13-21/h2-8,13-15,20H,9-12
    ,16H2,1H3,(H,29,32,33);
    DAZGAHYHWTYXTL-UHFFFAOYSA-N    		 CC1=CN(C(=O)NC1=O)C2CCN(CC2)Cc3cc(c4cccc
    c4n3)Oc5cccc(c5)Cl; CC1=CN(C2CCN(CC2)Cc3
    cc(Oc4cccc(Cl)c4)c5ccccc5n3)C(=O)NC1=O    		 1-[1-[[4-(3-chloranylphenoxy)quinolin-2-yl]methyl]piperidin-4-yl]-5-methyl-pyrimidine-2,4-dione
    44652
    YUJ    		 4 C30 H40 N2 O8 S InChI=1S/C30H40N2O8S/c1-1
    9(2)16-32(41(36,37)22-9-1
    0-23-21(15-22)8-11-26(23)
    33)17-27(34)25(14-20-6-4-
    3-5-7-20)31-30(35)40-28-1
    8-39-29-24(28)12-13-38-29
    /h3-7,9-10,15,19,24-29,33
    -34H,8,11-14,16-18H2,1-2H
    3,(H,31,35)/t24-,25-,26-,
    27+,28-,29+/m0/s1;
    ZUJYSJKUYHLPON-KTVIODHASA-N    		 CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)
    O[C@H]2CO[C@H]3OCC[C@@H]23)[S](=O)(=O)c4
    ccc5[C@@H](O)CCc5c4; CC(C)CN(C[CH](O)[CH
    ](Cc1ccccc1)NC(=O)O[CH]2CO[CH]3OCC[CH]23
    )[S](=O)(=O)c4ccc5[CH](O)CCc5c4; OC1CCc2
    cc(ccc21)S(=O)(=O)N(CC(C)C)CC(O)C(Cc1ccc
    cc1)NC(=O)OC1COC2OCCC12; CC(C)CN(C[C@H](
    [C@H](Cc1ccccc1)NC(=O)O[C@H]2CO[C@@H]3[C
    @H]2CCO3)O)S(=O)(=O)c4ccc5c(c4)CC[C@@H]5
    O; CC(C)CN(CC(C(Cc1ccccc1)NC(=O)OC2COC3C
    2CCO3)O)S(=O)(=O)c4ccc5c(c4)CCC5O    		 (3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl [(2S,3R)-3-hydroxy-4-{[(1S)-1-hydroxy-2,3-dihydro-1H-indene-5-sulfonyl](2-methylpropyl)amino}-1-phenylbutan-2-yl]carbamate
    44653
    YUK    		 1 C31 H29 N5 O2 InChI=1S/C31H29N5O2/c32-3
    1(38)26-14-9-21(17-27(26)
    35-22-10-12-23(37)13-11-2
    2)30-25-7-4-8-29(24(25)15
    -16-33-30)36-18-28(34-19-
    36)20-5-2-1-3-6-20/h1-9,1
    4-19,22-23,35,37H,10-13H2
    ,(H2,32,38)/t22-,23-;
    NQRACEXQFXRLDY-YHBQERECSA-N    		 c1ccc(cc1)c2cn(cn2)c3cccc4c3ccnc4c5ccc(c
    (c5)NC6CCC(CC6)O)C(=O)N; NC(=O)c1ccc(cc1
    N[CH]2CC[CH](O)CC2)c3nccc4c(cccc34)n5cnc
    (c5)c6ccccc6; O=C(N)c2ccc(cc2NC1CCC(O)CC
    1)c4nccc3c(cccc34)n5cc(nc5)c6ccccc6; NC(
    =O)c1ccc(cc1N[C@@H]2CC[C@@H](O)CC2)c3ncc
    c4c(cccc34)n5cnc(c5)c6ccccc6    		 2-[(trans-4-hydroxycyclohexyl)amino]-4-[5-(4-phenyl-1H-imidazol-1-yl)isoquinolin-1-yl]benzamide
    44654
    YUM    		 2 C34 H45 N3 O9 S2 InChI=1S/C34H45N3O9S2/c1-
    21(2)16-37(48(41,42)28-11
    -7-25(8-12-28)22(3)38)17-
    31(39)30(36-34(40)46-32-1
    9-45-33-29(32)13-14-43-33
    )15-24-5-9-27(10-6-24)44-
    18-26-20-47-23(4)35-26/h5
    -12,20-22,29-33,38-39H,13
    -19H2,1-4H3,(H,36,40)/t22
    -,29-,30-,31+,32-,33+/m0/
    s1;
    FMJNTAVHNLSSOR-XSXYQVDFSA-N    		 Cc1nc(cs1)COc2ccc(cc2)C[C@@H]([C@@H](CN(
    CC(C)C)S(=O)(=O)c3ccc(cc3)[C@H](C)O)O)NC
    (=O)O[C@H]4CO[C@@H]5[C@H]4CCO5; CC(C)CN(
    C[CH](O)[CH](Cc1ccc(OCc2csc(C)n2)cc1)NC(
    =O)O[CH]3CO[CH]4OCC[CH]34)[S](=O)(=O)c5c
    cc(cc5)[CH](C)O; Cc1nc(cs1)COc2ccc(cc2)C
    C(C(CN(CC(C)C)S(=O)(=O)c3ccc(cc3)C(C)O)O
    )NC(=O)OC4COC5C4CCO5; CC(C)CN(C[C@@H](O)
    [C@H](Cc1ccc(OCc2csc(C)n2)cc1)NC(=O)O[C@
    H]3CO[C@H]4OCC[C@@H]34)[S](=O)(=O)c5ccc(
    cc5)[C@H](C)O; Cc1nc(COc2ccc(CC(NC(=O)OC
    3COC4OCCC43)C(O)CN(CC(C)C)S(=O)(=O)c3ccc
    (cc3)C(C)O)cc2)cs1    		 (3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl [(2S,3R)-3-hydroxy-4-[{4-[(1S)-1-hydroxyethyl]benzene-1-sulfonyl}(2-methylpropyl)amino]-1-{4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl}butan-2-yl]carbamate
    44655
    YUN
    CHEMBL188762
    ZINC000001488953    		 7 C17 H15 Br N4 O InChI=1S/C17H15BrN4O/c1-2
    -16(23)21-13-6-7-15-14(9-
    13)17(20-10-19-15)22-12-5
    -3-4-11(18)8-12/h3-10H,2H
    2,1H3,(H,21,23)(H,19,20,2
    2);
    WUPUZEMRHDROEO-UHFFFAOYSA-N    		 Brc1cccc(c1)Nc3ncnc2c3cc(cc2)NC(=O)CC; C
    CC(=O)Nc1ccc2c(c1)c(ncn2)Nc3cccc(c3)Br;
    CCC(=O)Nc1ccc2ncnc(Nc3cccc(Br)c3)c2c1    		 N-{4-[(3-bromophenyl)amino]quinazolin-6-yl}propanamide
    44656
    YUO    		 1 C19 H20 Cl N3 O4 S InChI=1S/C19H20ClN3O4S/c1
    -12-4-5-14(16(20)8-12)13-
    9-15(19(24)25)18-17(10-13
    )21-11-23(18)7-3-6-22-28(
    2,26)27/h4-5,8-11,22H,3,6
    -7H2,1-2H3,(H,24,25);
    CQJAMPJIDLKVNT-UHFFFAOYSA-N    		 Cc1ccc(c(c1)Cl)c2cc(c3c(c2)ncn3CCCNS(=O)
    (=O)C)C(=O)O; Cc1ccc(c(Cl)c1)c2cc3ncn(CC
    CN[S](C)(=O)=O)c3c(c2)C(O)=O; Cc1ccc(c2c
    c3ncn(CCCNS(C)(=O)=O)c3c(c2)C(=O)O)c(Cl)
    c1    		 (5M)-5-(2-chloro-4-methylphenyl)-1-{3-[(methanesulfonyl)amino]propyl}-1H-benzimidazole-7-carboxylic acid
    44657
    YUP    		 2 C29 H38 F2 N2 O8 S InChI=1S/C29H38F2N2O8S/c1
    -17(2)14-33(42(37,38)23-6
    -4-20(5-7-23)18(3)34)15-2
    6(35)25(12-19-10-21(30)13
    -22(31)11-19)32-29(36)41-
    27-16-40-28-24(27)8-9-39-
    28/h4-7,10-11,13,17-18,24
    -28,34-35H,8-9,12,14-16H2
    ,1-3H3,(H,32,36)/t18-,24-
    ,25-,26+,27-,28+/m0/s1;
    YGCDTSFGKDOJLN-UZVQMOOHSA-N    		 C[C@@H](c1ccc(cc1)S(=O)(=O)N(C[C@H]([C@H
    ](Cc2cc(cc(c2)F)F)NC(=O)O[C@H]3CO[C@@H]4
    [C@H]3CCO4)O)CC(C)C)O; CC(C)CN(C[CH](O)[
    CH](Cc1cc(F)cc(F)c1)NC(=O)O[CH]2CO[CH]3O
    CC[CH]23)[S](=O)(=O)c4ccc(cc4)[CH](C)O;
    CC(C)CN(CC(C(Cc1cc(cc(c1)F)F)NC(=O)OC2CO
    C3C2CCO3)O)S(=O)(=O)c4ccc(cc4)C(C)O; CC(
    C)CN(C[C@@H](O)[C@H](Cc1cc(F)cc(F)c1)NC(
    =O)O[C@H]2CO[C@H]3OCC[C@@H]23)[S](=O)(=O
    )c4ccc(cc4)[C@H](C)O; CC(O)c1ccc(cc1)S(=
    O)(=O)N(CC(C)C)CC(O)C(Cc1cc(F)cc(F)c1)NC
    (=O)OC1COC2OCCC12    		 (3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl {(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[{4-[(1S)-1-hydroxyethyl]benzene-1-sulfonyl}(2-methylpropyl)amino]butan-2-yl}carbamate
    44658
    YUQ    		 1 C25 H27 F N4 O6 S InChI=1S/C25H27FN4O6S/c1-
    13(30-12-25(36-24(30)33)9
    -14(10-25)11-27)16-4-3-5-
    17-20(22(23(31)32)28-21(1
    6)17)15-6-7-19(18(26)8-15
    )29-37(2,34)35/h3-8,13-14
    ,28-29H,9-12,27H2,1-2H3,(
    H,31,32)/t13-,14-,25-/m0/
    s1;
    ISQDCJWTIUTKFQ-DZWULXIXSA-N    		 CC(c1cccc2c1[nH]c(c2c3ccc(c(c3)F)NS(=O)(
    =O)C)C(=O)O)N4CC5(CC(C5)CN)OC4=O; C[C@@H
    ](c1cccc2c1[nH]c(c2c3ccc(c(c3)F)NS(=O)(=
    O)C)C(=O)O)N4CC5(CC(C5)CN)OC4=O; C[C@H](
    N1C[C@]2(C[C@@H](CN)C2)OC1=O)c3cccc4c3[n
    H]c(C(O)=O)c4c5ccc(N[S](C)(=O)=O)c(F)c5;
    C[CH](N1C[C]2(C[CH](CN)C2)OC1=O)c3cccc4
    c3[nH]c(C(O)=O)c4c5ccc(N[S](C)(=O)=O)c(F
    )c5    		 7-[(1~{S})-1-[2-(aminomethyl)-6-oxidanylidene-5-oxa-7-azaspiro[3.4]octan-7-yl]ethyl]-3-[3-fluoranyl-4-(methylsulfonylamino)phenyl]-1~{H}-indole-2-carboxylic acid
    44659
    YUS
    CHEMBL5196998
    ZINC000000037521    		 4 C21 H20 N2 O3 InChI=1S/C21H20N2O3/c1-25
    -19-11-10-15(12-20(19)26-
    2)14-22-23-21(24)13-17-8-
    5-7-16-6-3-4-9-18(16)17/h
    3-12,14H,13H2,1-2H3,(H,23
    ,24)/b22-14+;
    MMJUJYOIYOJEPL-HYARGMPZSA-N    		 COc1ccc(cc1OC)C=NNC(=O)Cc2cccc3c2cccc3;
    COc1ccc(C=NNC(=O)Cc2cccc3ccccc23)cc1OC;
    COc1ccc(\C=N\NC(=O)Cc2cccc3ccccc23)cc1OC
    ; COc1cc(ccc1OC)\C=N\NC(=O)Cc1cccc2ccccc
    21; COc1ccc(cc1OC)/C=N/NC(=O)Cc2cccc3c2c
    ccc3    		 N'-[(E)-(3,4-dimethoxyphenyl)methylidene]-2-(naphthalen-1-yl)acetohydrazide
    44660
    YUT    		 2 C7 H19 F2 O26 P7 InChI=1S/C7H19F2O26P7/c8-
    7(9,36(10,11)12)37(13,14)
    30-1-2(31-38(15,16)17)4(3
    3-40(21,22)23)6(35-42(27,
    28)29)5(34-41(24,25)26)3(
    1)32-39(18,19)20/h1-6H,(H
    ,13,14)(H2,10,11,12)(H2,1
    5,16,17)(H2,18,19,20)(H2,
    21,22,23)(H2,24,25,26)(H2
    ,27,28,29)/t1-,2-,3+,4+,5
    -,6+;
    WXRZISRVPNTHSS-QWBQGLJISA-N    		 O[P](O)(=O)O[C@@H]1[C@H](O[P](O)(O)=O)[C
    @@H](O[P](O)(O)=O)[C@H](O[P](O)(=O)C(F)(
    F)[P](O)(O)=O)[C@@H](O[P](O)(O)=O)[C@@H]
    1O[P](O)(O)=O; O[P](O)(=O)O[CH]1[CH](O[P
    ](O)(O)=O)[CH](O[P](O)(O)=O)[CH](O[P](O)
    (=O)C(F)(F)[P](O)(O)=O)[CH](O[P](O)(O)=O
    )[CH]1O[P](O)(O)=O; [C@H]1([C@H](C([C@H]
    ([C@@H](C1OP(=O)(C(F)(F)P(=O)(O)O)O)OP(=
    O)(O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)
    OP(=O)(O)O; OP(=O)(O)OC1C(OP(=O)(O)O)C(O
    P(=O)(O)O)C(OP(=O)(O)C(F)(F)P(=O)(O)O)C(
    OP(=O)(O)O)C1OP(=O)(O)O; C1(C(C(C(C(C1OP
    (=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)
    O)OP(=O)(O)O)OP(=O)(C(F)(F)P(=O)(O)O)O    		 {difluoro[(R)-hydroxy{[(1s,2R,3S,4S,5R,6S)-2,3,4,5,6-pentakis(phosphonooxy)cyclohexyl]oxy}phosphoryl]methyl}phosphonic acid
    44661
    YUU    		 1 C23 H28 N6 O4 InChI=1S/C23H28N6O4/c1-13
    (29-12-23(33-22(29)32)7-1
    4(8-23)9-25)16-3-2-4-17-1
    8(20(21(30)31)27-19(16)17
    )15-10-26-28(11-15)6-5-24
    /h2-4,10-11,13-14,27H,5-9
    ,12,24-25H2,1H3,(H,30,31)
    /t13-,14-,23-/m0/s1;
    WNYMZZVVYNTADX-QIPPXTIRSA-N    		 C[C@@H](c1cccc2c1[nH]c(c2c3cnn(c3)CCN)C(
    =O)O)N4CC5(CC(C5)CN)OC4=O; C[CH](N1C[C]2
    (C[CH](CN)C2)OC1=O)c3cccc4c3[nH]c(C(O)=O
    )c4c5cnn(CCN)c5; CC(c1cccc2c1[nH]c(c2c3c
    nn(c3)CCN)C(=O)O)N4CC5(CC(C5)CN)OC4=O; C
    [C@H](N1C[C@]2(C[C@@H](CN)C2)OC1=O)c3ccc
    c4c3[nH]c(C(O)=O)c4c5cnn(CCN)c5    		 7-[(1~{S})-1-[2-(aminomethyl)-6-oxidanylidene-5-oxa-7-azaspiro[3.4]octan-7-yl]ethyl]-3-[1-(2-azanylethyl)pyrazol-4-yl]-1~{H}-indole-2-carboxylic acid
    44662
    YUV
    CHEMBL412437
    ZINC000006857614    		 0 C27 H42 O3 InChI=1S/C27H42O3/c1-16-7
    -12-27(29-15-16)17(2)24-2
    3(30-27)14-22-20-6-5-18-1
    3-19(28)8-10-25(18,3)21(2
    0)9-11-26(22,24)4/h5,16-1
    7,19-24,28H,6-15H2,1-4H3/
    t16-,17+,19+,20-,21+,22+,
    23+,24+,25+,26+,27-/m1/s1;
    WQLVFSAGQJTQCK-VKROHFNGSA-N    		 CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CC=C6C5(CCC
    (C6)O)C)C)C)OC1; C[C@@H]1CC[C@@]2(OC1)O[
    C@H]3C[C@H]4[C@@H]5CC=C6C[C@@H](O)CC[C@]
    6(C)[C@H]5CC[C@]4(C)[C@H]3[C@@H]2C; CC1C
    2C(CC3C4CC=C5CC(O)CCC5(C)C4CCC23C)OC21CC
    C(C)CO2; C[C@@H]1CC[C@@]2([C@H]([C@H]3[C
    @@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC=
    C6[C@@]5(CC[C@@H](C6)O)C)C)C)OC1; C[CH]1
    CC[C]2(OC1)O[CH]3C[CH]4[CH]5CC=C6C[CH](O
    )CC[C]6(C)[CH]5CC[C]4(C)[CH]3[CH]2C    		 (25R)-14beta,17beta-spirost-5-en-3beta-ol
    44663
    YUX
    CHEMBL5222112    		 2 C21 H33 N3 O InChI=1S/C21H33N3O/c1-2-3
    -4-5-6-7-8-9-11-18-13-15-
    19(16-14-18)21-23-20(25-2
    4-21)12-10-17-22/h13-16H,
    2-12,17,22H2,1H3;
    VLTITRMWGPJCFJ-UHFFFAOYSA-N    		 CCCCCCCCCCc1ccc(cc1)c2nc(on2)CCCN; CCCCC
    CCCCCc1ccc(cc1)c1nc(CCCN)on1; CCCCCCCCCC
    c1ccc(cc1)c2noc(CCCN)n2    		 3-[3-(4-decylphenyl)-1,2,4-oxadiazol-5-yl]propan-1-amine
    44664
    YUY    		 56 C44 H72 O15 InChI=1S/C44H72O15/c1-22-
    7-13-44(55-20-22)23(2)33-
    30(59-44)16-29-27-6-5-25-
    15-26(8-11-42(25,3)28(27)
    9-12-43(29,33)4)53-14-10-
    24(17-45)21-54-40-38(52)3
    6(50)39(32(19-47)57-40)58
    -41-37(51)35(49)34(48)31(
    18-46)56-41/h5,22-24,26-4
    1,45-52H,6-21H2,1-4H3/t22
    -,23+,24-,26+,27-,28+,29+
    ,30+,31-,32-,33+,34-,35+,
    36-,37-,38-,39-,40-,41-,4
    2+,43+,44-/m1/s1;
    DNENJNRTLMHVQJ-YVPDUETGSA-N    		 CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CC=C6C5(CCC
    (C6)OCCC(CO)COC7C(C(C(C(O7)CO)OC8C(C(C(C
    (O8)CO)O)O)O)O)O)C)C)C)OC1; C[C@@H]1CC[C
    @@]2(OC1)O[C@H]3C[C@H]4[C@@H]5CC=C6C[C@H
    ](CC[C@]6(C)[C@H]5CC[C@]4(C)[C@H]3[C@@H]
    2C)OCC[C@H](CO)CO[C@@H]7O[C@H](CO)[C@@H]
    (O[C@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]
    8O)[C@H](O)[C@H]7O; C[C@@H]1CC[C@@]2([C@
    H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H
    ]5[C@H]4CC=C6[C@@]5(CC[C@@H](C6)OCC[C@H]
    (CO)CO[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7
    )CO)O[C@@H]8[C@@H]([C@H]([C@@H]([C@H](O8
    )CO)O)O)O)O)O)C)C)C)OC1; OC1C(O)C(O)C(CO
    )OC1OC1C(O)C(O)C(OC1CO)OCC(CO)CCOC1CC2=C
    CC3C(CCC4(C)C5C(CC34)OC3(CCC(C)CO3)C5C)C
    2(C)CC1; C[CH]1CC[C]2(OC1)O[CH]3C[CH]4[C
    H]5CC=C6C[CH](CC[C]6(C)[CH]5CC[C]4(C)[CH
    ]3[CH]2C)OCC[CH](CO)CO[CH]7O[CH](CO)[CH]
    (O[CH]8O[CH](CO)[CH](O)[CH](O)[CH]8O)[CH
    ](O)[CH]7O    		 (2R)-2-(hydroxymethyl)-4-{[(25R)-10alpha,14beta,17beta-spirost-5-en-3beta-yl]oxy}butyl 4-O-alpha-D-glucopyranosyl-beta-D-glucopyranoside
    44665
    YUZ    		 1 C25 H27 F N4 O4 S InChI=1S/C25H27FN4O4S/c1-
    15(18-12-28-30(13-18)10-4
    -9-27)19-5-3-6-20-22(24(2
    5(31)32)29-23(19)20)16-7-
    8-17(21(26)11-16)14-35(2,
    33)34/h3,5-8,11-13,15,29H
    ,4,9-10,14,27H2,1-2H3,(H,
    31,32)/t15-/m1/s1;
    YERTVEMSYIMXQP-OAHLLOKOSA-N    		 C[C@H](c1cnn(CCCN)c1)c2cccc3c2[nH]c(C(O)
    =O)c3c4ccc(C[S](C)(=O)=O)c(F)c4; CC(c1cc
    cc2c1[nH]c(c2c3ccc(c(c3)F)CS(=O)(=O)C)C(
    =O)O)c4cnn(c4)CCCN; C[C@@H](c1cccc2c1[nH
    ]c(c2c3ccc(c(c3)F)CS(=O)(=O)C)C(=O)O)c4c
    nn(c4)CCCN; C[CH](c1cnn(CCCN)c1)c2cccc3c
    2[nH]c(C(O)=O)c3c4ccc(C[S](C)(=O)=O)c(F)
    c4    		 7-[(1~{S})-1-[1-(3-azanylpropyl)pyrazol-4-yl]ethyl]-3-[3-fluoranyl-4-(methylsulfonylmethyl)phenyl]-1~{H}-indole-2-carboxylic acid
    44666
    YV1    		 1 C23 H23 Cl2 N5 O3 InChI=1S/C23H23Cl2N5O3/c2
    4-18-7-14(8-19(25)10-18)1
    3-33-23(32)29-5-3-16-11-3
    0(12-17(16)4-6-29)22(31)1
    5-1-2-20-21(9-15)27-28-26
    -20/h1-2,7-10,16-17H,3-6,
    11-13H2,(H,26,27,28);
    ZNRUXBLWISFAAT-UHFFFAOYSA-N    		 Clc1cc(Cl)cc(COC(=O)N2CC[CH]3CN(C[CH]3CC
    2)C(=O)c4ccc5[nH]nnc5c4)c1; Clc1cc(Cl)cc
    (COC(=O)N2CC[C@@H]3CN(C[C@@H]3CC2)C(=O)c
    4ccc5[nH]nnc5c4)c1; Clc1cc(cc(Cl)c1)COC(
    =O)N1CCC2CN(CC2CC1)C(=O)c1cc2nn[NH]c2cc1
    ; c1cc2c(cc1C(=O)N3C[C@H]4CCN(CC[C@H]4C3
    )C(=O)OCc5cc(cc(c5)Cl)Cl)nn[nH]2; c1cc2c
    (cc1C(=O)N3CC4CCN(CCC4C3)C(=O)OCc5cc(cc(
    c5)Cl)Cl)nn[nH]2    		 (3,5-dichlorophenyl)methyl (3aR,8aS)-2-(1H-benzotriazole-5-carbonyl)octahydropyrrolo[3,4-d]azepine-6(1H)-carboxylate
    44667
    YV2    		 4 C57 H76 N8 O7 InChI=1S/C57H76N8O7/c1-12
    -63-46-21-20-40-32-42(46)
    43(50(63)41-18-14-26-58-4
    8(41)37(4)71-11)33-55(5,6
    )35-72-53(69)44-19-15-27-
    65(60-44)52(68)45(31-38-1
    6-13-17-39(40)30-38)59-51
    (67)49(36(2)3)64-29-25-57
    (54(64)70)24-28-62(34-57)
    47(66)22-23-56(7,8)61(9)1
    0/h13-14,16-18,20-23,26,3
    0,32,36-37,44-45,49,60H,1
    2,15,19,24-25,27-29,31,33
    -35H2,1-11H3,(H,59,67)/b2
    3-22+/t37-,44-,45-,49-,57
    -/m0/s1;
    UACOSZLRWXNXST-XDTKWSOLSA-N    		 CCn1c2ccc-3cc2c(c1c4cccnc4[C@H](C)OC)CC(
    COC(=O)[C@@H]5CCCN(N5)C(=O)[C@H](Cc6cccc
    3c6)NC(=O)[C@H](C(C)C)N7CC[C@@]8(C7=O)CC
    N(C8)C(=O)/C=C/C(C)(C)N(C)C)(C)C; CCn1c2
    ccc3cc2c(CC(C)(C)COC(=O)[C@@H]4CCC[N@@](
    N4)C(=O)[C@H](Cc5cccc3c5)NC(=O)[C@H](C(C
    )C)N6CC[C@]7(CCN(C7)C(=O)\C=C\C(C)(C)N(C
    )C)C6=O)c1c8cccnc8[C@H](C)OC; CN(C)C(C)(
    C)/C=C/C(=O)N1CCC2(C1)CCN(C2=O)C(C(C)C)C
    (=O)NC1Cc2cccc(c2)c2ccc3c(c2)c(CC(C)(C)C
    OC(=O)C2CCCN(N2)C1=O)c(n3CC)c1cccnc1C(C)
    OC; CCn1c2ccc-3cc2c(c1c4cccnc4C(C)OC)CC(
    COC(=O)C5CCCN(N5)C(=O)C(Cc6cccc3c6)NC(=O
    )C(C(C)C)N7CCC8(C7=O)CCN(C8)C(=O)C=CC(C)
    (C)N(C)C)(C)C; CCn1c2ccc3cc2c(CC(C)(C)CO
    C(=O)[CH]4CCC[N](N4)C(=O)[CH](Cc5cccc3c5
    )NC(=O)[CH](C(C)C)N6CC[C]7(CCN(C7)C(=O)C
    =CC(C)(C)N(C)C)C6=O)c1c8cccnc8[CH](C)OC    		 (2S)-2-{(5S)-7-[(2E)-4-(dimethylamino)-4-methylpent-2-enoyl]-1-oxo-2,7-diazaspiro[4.4]nonan-2-yl}-N-[(1P,8S,10R,14S,21M)-22-ethyl-21-{2-[(1S)-1-methoxyethyl]pyridin-3-yl}-18,18-dimethyl-9,15-dioxo-16-oxa-10,22,28-triazapentacyclo[18.5.2.1~2,6~.1~10,14~.0~23,27~]nonacosa-1(25),2(29),3,5,20,23,26-heptaen-8-yl]-3-methylbutanamide (non-preferred name)
    44668
    YV3    		 1 C26 H29 F N4 O6 S InChI=1S/C26H29FN4O6S/c1-
    15(31-21(32)13-30(26(31)3
    5)11-4-3-10-28)18-6-5-7-1
    9-22(24(25(33)34)29-23(18
    )19)16-8-9-17(20(27)12-16
    )14-38(2,36)37/h5-9,12,15
    ,29H,3-4,10-11,13-14,28H2
    ,1-2H3,(H,33,34)/t15-/m0/
    s1;
    CWLGVBVAKRPHNS-HNNXBMFYSA-N    		 C[CH](N1C(=O)CN(CCCCN)C1=O)c2cccc3c2[nH]
    c(C(O)=O)c3c4ccc(C[S](C)(=O)=O)c(F)c4; C
    [C@H](N1C(=O)CN(CCCCN)C1=O)c2cccc3c2[nH]
    c(C(O)=O)c3c4ccc(C[S](C)(=O)=O)c(F)c4; C
    C(c1cccc2c1[nH]c(c2c3ccc(c(c3)F)CS(=O)(=
    O)C)C(=O)O)N4C(=O)CN(C4=O)CCCCN; C[C@@H]
    (c1cccc2c1[nH]c(c2c3ccc(c(c3)F)CS(=O)(=O
    )C)C(=O)O)N4C(=O)CN(C4=O)CCCCN    		 7-[(1~{S})-1-[3-(4-azanylbutyl)-2,5-bis(oxidanylidene)imidazolidin-1-yl]ethyl]-3-[3-fluoranyl-4-(methylsulfonylmethyl)phenyl]-1~{H}-indole-2-carboxylic acid
    44669
    YV4
    CHEMBL288076
    ZINC000019737052    		 1 C4 H8 N2 O InChI=1S/C4H8N2O/c5-3-1-2
    -6-4(3)7/h3H,1-2,5H2,(H,6
    ,7)/t3-/m0/s1;
    YNDAMDVOGKACTP-VKHMYHEASA-N    		 C1CNC(=O)[C@H]1N; O=C1NCCC1N; C1CNC(=O)C
    1N; N[CH]1CCNC1=O; N[C@H]1CCNC1=O    		 (3S)-3-aminopyrrolidin-2-one
    44670
    YV6    		 2 C24 H36 N4 O6 S InChI=1S/C24H36N4O6S/c1-1
    5(2)21(26-20(30)10-6-12-3
    5)22(31)25-19(14-16-7-4-8
    -17(29)13-16)23(32)28-11-
    5-9-18(27-28)24(33)34-3/h
    4,7-8,13,15,18-19,21,27,2
    9,35H,5-6,9-12,14H2,1-3H3
    ,(H,25,31)(H,26,30)/t18-,
    19-,21-/m0/s1;
    VHGYJBMAJUGDAM-ZJOUEHCJSA-N    		 CC(C)[C@@H](C(=O)N[C@@H](Cc1cccc(c1)O)C(
    =O)N2CCC[C@H](N2)C(=O)OC)NC(=O)CCCS; COC
    (=O)[C@@H]1CCCN(N1)C(=O)[C@H](Cc2cccc(O)
    c2)NC(=O)[C@@H](NC(=O)CCCS)C(C)C; COC(=O
    )[CH]1CCCN(N1)C(=O)[CH](Cc2cccc(O)c2)NC(
    =O)[CH](NC(=O)CCCS)C(C)C; O=C(N1CCCC(N1)
    C(=O)OC)C(Cc1cccc(O)c1)NC(=O)C(NC(=O)CCC
    S)C(C)C; CC(C)C(C(=O)NC(Cc1cccc(c1)O)C(=
    O)N2CCCC(N2)C(=O)OC)NC(=O)CCCS    		 methyl (3S)-1-[N-(4-sulfanylbutanoyl)-L-valyl-3-hydroxy-L-phenylalanyl]-1,2-diazinane-3-carboxylate
    44671
    YV7    		 2 C29 H37 F N4 O5 InChI=1S/C29H37FN4O5/c1-2
    -39-26(35)13-12-23(18-21-
    14-15-32-27(21)36)33-29(3
    8)25(17-20-8-10-22(30)11-
    9-20)34-28(37)24(31)16-19
    -6-4-3-5-7-19/h3-11,21,23
    -25H,2,12-18,31H2,1H3,(H,
    32,36)(H,33,38)(H,34,37)/
    t21-,23+,24+,25-/m0/s1;
    OAHGUBRTPCCHJJ-QVQNZMNRSA-N    		 CCOC(=O)CC[C@H](C[C@@H]1CCNC1=O)NC(=O)[C
    @H](Cc2ccc(F)cc2)NC(=O)[C@H](N)Cc3ccccc3
    ; Fc1ccc(cc1)CC(NC(=O)C(N)Cc1ccccc1)C(=O
    )NC(CC1CCNC1=O)CCC(=O)OCC; CCOC(=O)CCC(C
    C1CCNC1=O)NC(=O)C(Cc2ccc(cc2)F)NC(=O)C(C
    c3ccccc3)N; CCOC(=O)CC[CH](C[CH]1CCNC1=O
    )NC(=O)[CH](Cc2ccc(F)cc2)NC(=O)[CH](N)Cc
    3ccccc3; CCOC(=O)CC[C@H](C[C@@H]1CCNC1=O
    )NC(=O)[C@H](Cc2ccc(cc2)F)NC(=O)[C@@H](C
    c3ccccc3)N    		 D-phenylalanyl-N-{(2R)-5-ethoxy-5-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]pentan-2-yl}-4-fluoro-L-phenylalaninamide
    44672
    YV8    		 1 C25 H28 F N3 O6 S InChI=1S/C25H28FN3O6S/c1-
    14(29-12-17(5-4-10-27)35-
    25(29)32)18-6-3-7-19-21(2
    3(24(30)31)28-22(18)19)15
    -8-9-16(20(26)11-15)13-36
    (2,33)34/h3,6-9,11,14,17,
    28H,4-5,10,12-13,27H2,1-2
    H3,(H,30,31)/t14-,17-/m0/
    s1;
    QAHBWVAOQZLFQE-YOEHRIQHSA-N    		 CC(c1cccc2c1[nH]c(c2c3ccc(c(c3)F)CS(=O)(
    =O)C)C(=O)O)N4CC(OC4=O)CCCN; C[C@@H](c1c
    ccc2c1[nH]c(c2c3ccc(c(c3)F)CS(=O)(=O)C)C
    (=O)O)N4C[C@@H](OC4=O)CCCN; C[CH](N1C[CH
    ](CCCN)OC1=O)c2cccc3c2[nH]c(C(O)=O)c3c4c
    cc(C[S](C)(=O)=O)c(F)c4; C[C@H](N1C[C@H]
    (CCCN)OC1=O)c2cccc3c2[nH]c(C(O)=O)c3c4cc
    c(C[S](C)(=O)=O)c(F)c4    		 7-[(1~{S})-1-[(5~{S})-5-(3-azanylpropyl)-2-oxidanylidene-1,3-oxazolidin-3-yl]ethyl]-3-[3-fluoranyl-4-(methylsulfonylmethyl)phenyl]-1~{H}-indole-2-carboxylic acid
    44673
    YVA    		 2 C28 H35 N3 O5 InChI=1S/C28H35N3O5/c1-3-
    19-5-7-20(8-6-19)11-13-25
    (32)31-24(17-21-9-10-21)2
    8(35)30-23(12-14-26(33)36
    -4-2)18-22-15-16-29-27(22
    )34/h1,5-8,11,13,21-24H,4
    ,9-10,12,14-18H2,2H3,(H,2
    9,34)(H,30,35)(H,31,32)/b
    13-11+/t22-,23+,24-/m0/s1;
    JMWBRPAKKKBHFQ-NQRMBFEXSA-N    		 CCOC(=O)CC[CH](C[CH]1CCNC1=O)NC(=O)[CH](
    CC2CC2)NC(=O)C=Cc3ccc(cc3)C#C; C#Cc1ccc(
    cc1)/C=C/C(=O)NC(CC1CC1)C(=O)NC(CC1CCNC1
    =O)CCC(=O)OCC; CCOC(=O)CCC(CC1CCNC1=O)NC
    (=O)C(CC2CC2)NC(=O)C=Cc3ccc(cc3)C#C; CCO
    C(=O)CC[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H]
    (CC2CC2)NC(=O)\C=C\c3ccc(cc3)C#C; CCOC(=
    O)CC[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](CC
    2CC2)NC(=O)/C=C/c3ccc(cc3)C#C    		 ethyl (4R)-4-({3-cyclopropyl-N-[(2E)-3-(4-ethynylphenyl)prop-2-enoyl]-L-alanyl}amino)-5-[(3S)-2-oxopyrrolidin-3-yl]pentanoate
    44674
    YVB    		 2 C23 H21 N5 O2 InChI=1S/C23H21N5O2/c1-12
    -9-17(24)19(10-13(12)2)27
    -23(30)15-6-3-5-14(11-15)
    22-26-18-8-4-7-16(21(25)2
    9)20(18)28-22/h3-11H,24H2
    ,1-2H3,(H2,25,29)(H,26,28
    )(H,27,30);
    HJDGBHNQHCFQSJ-UHFFFAOYSA-N    		 Cc1cc(c(cc1C)NC(=O)c2cccc(c2)c3[nH]c4ccc
    c(c4n3)C(=O)N)N; Cc1cc(N)c(NC(=O)c2cccc(
    c2)c3[nH]c4cccc(C(N)=O)c4n3)cc1C; Cc1cc(
    NC(=O)c2cccc(c2)c2nc3c(cccc3[NH]2)C(N)=O
    )c(N)cc1C    		 (2P)-2-{3-[(2-amino-4,5-dimethylphenyl)carbamoyl]phenyl}-1H-benzimidazole-4-carboxamide
    44675
    YVC    		 1 C25 H27 F N4 O7 S InChI=1S/C25H27FN4O7S/c1-
    13(30-11-16(37-25(30)34)1
    0-28-20(31)9-27)17-4-3-5-
    18-21(23(24(32)33)29-22(1
    7)18)14-6-7-15(19(26)8-14
    )12-38(2,35)36/h3-8,13,16
    ,29H,9-12,27H2,1-2H3,(H,2
    8,31)(H,32,33)/t13-,16-/m
    0/s1;
    JYIGXYMZIQXLDD-BBRMVZONSA-N    		 C[C@H](N1C[C@H](CNC(=O)CN)OC1=O)c2cccc3c
    2[nH]c(C(O)=O)c3c4ccc(C[S](C)(=O)=O)c(F)
    c4; C[C@@H](c1cccc2c1[nH]c(c2c3ccc(c(c3)
    F)CS(=O)(=O)C)C(=O)O)N4CC(OC4=O)CNC(=O)C
    N; C[CH](N1C[CH](CNC(=O)CN)OC1=O)c2cccc3
    c2[nH]c(C(O)=O)c3c4ccc(C[S](C)(=O)=O)c(F
    )c4; CC(c1cccc2c1[nH]c(c2c3ccc(c(c3)F)CS
    (=O)(=O)C)C(=O)O)N4CC(OC4=O)CNC(=O)CN    		 7-[(1~{S})-1-[5-[(2-azanylethanoylamino)methyl]-2-oxidanylidene-1,3-oxazolidin-3-yl]ethyl]-3-[3-fluoranyl-4-(methylsulfonylmethyl)phenyl]-1~{H}-indole-2-carboxylic acid
    44676
    YVD    		 2 C29 H36 F2 N4 O5 InChI=1S/C29H36F2N4O5/c1-
    2-40-26(36)12-11-23(17-20
    -13-14-33-27(20)37)34-29(
    39)25(16-19-5-9-22(31)10-
    6-19)35-28(38)24(32)15-18
    -3-7-21(30)8-4-18/h3-10,2
    0,23-25H,2,11-17,32H2,1H3
    ,(H,33,37)(H,34,39)(H,35,
    38)/t20-,23+,24+,25-/m0/s
    1;
    WOTTZMBQRDTTCI-KTJVCJKDSA-N    		 CCOC(=O)CCC(CC1CCNC1=O)NC(=O)C(Cc2ccc(cc
    2)F)NC(=O)C(Cc3ccc(cc3)F)N; CCOC(=O)CC[C
    H](C[CH]1CCNC1=O)NC(=O)[CH](Cc2ccc(F)cc2
    )NC(=O)[CH](N)Cc3ccc(F)cc3; Fc1ccc(cc1)C
    C(N)C(=O)NC(Cc1ccc(F)cc1)C(=O)NC(CC1CCNC
    1=O)CCC(=O)OCC; CCOC(=O)CC[C@H](C[C@@H]1
    CCNC1=O)NC(=O)[C@H](Cc2ccc(cc2)F)NC(=O)[
    C@@H](Cc3ccc(cc3)F)N; CCOC(=O)CC[C@H](C[
    C@@H]1CCNC1=O)NC(=O)[C@H](Cc2ccc(F)cc2)N
    C(=O)[C@H](N)Cc3ccc(F)cc3    		 4-fluoro-D-phenylalanyl-N-{(2R)-5-ethoxy-5-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]pentan-2-yl}-4-fluoro-L-phenylalaninamide
    44677
    YVF    		 1 C20 H18 F3 N3 O3 S InChI=1S/C20H18F3N3O3S/c1
    -12-10-15(25-26(12)14-7-4
    -6-13(11-14)20(21,22)23)1
    7(27)24-19(2,18(28)29-3)1
    6-8-5-9-30-16/h4-11H,1-3H
    3,(H,24,27)/t19-/m0/s1;
    XCJKFSDARVULKK-IBGZPJMESA-N    		 Cc1cc(nn1c2cccc(c2)C(F)(F)F)C(=O)NC(C)(c
    3cccs3)C(=O)OC; COC(=O)[C@@](C)(NC(=O)c1
    cc(C)n(n1)c2cccc(c2)C(F)(F)F)c3sccc3; Cc
    1cc(nn1c2cccc(c2)C(F)(F)F)C(=O)N[C@@](C)
    (c3cccs3)C(=O)OC; COC(=O)[C](C)(NC(=O)c1
    cc(C)n(n1)c2cccc(c2)C(F)(F)F)c3sccc3; O=
    C(NC(C)(c1cccs1)C(=O)OC)c1cc(C)n(n1)c1cc
    (ccc1)C(F)(F)F    		 methyl (2R)-2-({(1M)-5-methyl-1-[3-(trifluoromethyl)phenyl]-1H-pyrazole-3-carbonyl}amino)-2-(thiophen-2-yl)propanoate
    44678
    YVG    		 2 C29 H38 N4 O5 InChI=1S/C29H38N4O5/c1-2-
    38-26(34)14-13-23(19-22-1
    5-16-31-27(22)35)32-29(37
    )25(18-21-11-7-4-8-12-21)
    33-28(36)24(30)17-20-9-5-
    3-6-10-20/h3-12,22-25H,2,
    13-19,30H2,1H3,(H,31,35)(
    H,32,37)(H,33,36)/t22-,23
    +,24+,25-/m0/s1;
    OCJALNNRTNBTPO-LIONHTAISA-N    		 CCOC(=O)CCC(CC1CCNC1=O)NC(=O)C(Cc2ccccc2
    )NC(=O)C(Cc3ccccc3)N; CCOC(=O)CC[C@H](C[
    C@@H]1CCNC1=O)NC(=O)[C@H](Cc2ccccc2)NC(=
    O)[C@@H](Cc3ccccc3)N; CCOC(=O)CC[C@H](C[
    C@@H]1CCNC1=O)NC(=O)[C@H](Cc2ccccc2)NC(=
    O)[C@H](N)Cc3ccccc3; CCOC(=O)CC[CH](C[CH
    ]1CCNC1=O)NC(=O)[CH](Cc2ccccc2)NC(=O)[CH
    ](N)Cc3ccccc3; NC(Cc1ccccc1)C(=O)NC(Cc1c
    cccc1)C(=O)NC(CC1CCNC1=O)CCC(=O)OCC    		 D-phenylalanyl-N-{(2R)-5-ethoxy-5-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]pentan-2-yl}-L-phenylalaninamide
    44679
    YVH    		 1 C25 H26 F N5 O6 S InChI=1S/C25H26FN5O6S/c1-
    13(31-12-25(37-24(31)34)1
    0-30(11-25)23(27)28)16-4-
    3-5-17-19(21(22(32)33)29-
    20(16)17)14-6-7-15(18(26)
    8-14)9-38(2,35)36/h3-8,13
    ,29H,9-12H2,1-2H3,(H3,27,
    28)(H,32,33)/t13-/m0/s1;
    OACISRKPCCFFSQ-ZDUSSCGKSA-N    		 [H]/N=C(/N)\N1CC2(C1)CN(C(=O)O2)[C@@H](C
    )c3cccc4c3[nH]c(c4c5ccc(c(c5)F)CS(=O)(=O
    )C)C(=O)O; C[CH](N1CC2(CN(C2)C(N)=N)OC1=
    O)c3cccc4c3[nH]c(C(O)=O)c4c5ccc(C[S](C)(
    =O)=O)c(F)c5; CC(c1cccc2c1[nH]c(c2c3ccc(
    c(c3)F)CS(=O)(=O)C)C(=O)O)N4CC5(CN(C5)C(
    =N)N)OC4=O; C[C@H](N1CC2(CN(C2)C(N)=N)OC
    1=O)c3cccc4c3[nH]c(C(O)=O)c4c5ccc(C[S](C
    )(=O)=O)c(F)c5    		 7-[(1~{S})-1-(2-carbamimidoyl-6-oxidanylidene-5-oxa-2,7-diazaspiro[3.4]octan-7-yl)ethyl]-3-[3-fluoranyl-4-(methylsulfonylmethyl)phenyl]-1~{H}-indole-2-carboxylic acid
    44680
    YVJ    		 2 C29 H37 F N4 O5 InChI=1S/C29H37FN4O5/c1-2
    -39-26(35)13-12-23(18-21-
    14-15-32-27(21)36)33-29(3
    8)25(17-19-6-4-3-5-7-19)3
    4-28(37)24(31)16-20-8-10-
    22(30)11-9-20/h3-11,21,23
    -25H,2,12-18,31H2,1H3,(H,
    32,36)(H,33,38)(H,34,37)/
    t21-,23+,24+,25-/m0/s1;
    NURFMZSCLLICCV-QVQNZMNRSA-N    		 CCOC(=O)CC[C@H](C[C@@H]1CCNC1=O)NC(=O)[C
    @H](Cc2ccccc2)NC(=O)[C@@H](Cc3ccc(cc3)F)
    N; CCOC(=O)CCC(CC1CCNC1=O)NC(=O)C(Cc2ccc
    cc2)NC(=O)C(Cc3ccc(cc3)F)N; Fc1ccc(cc1)C
    C(N)C(=O)NC(Cc1ccccc1)C(=O)NC(CC1CCNC1=O
    )CCC(=O)OCC; CCOC(=O)CC[CH](C[CH]1CCNC1=
    O)NC(=O)[CH](Cc2ccccc2)NC(=O)[CH](N)Cc3c
    cc(F)cc3; CCOC(=O)CC[C@H](C[C@@H]1CCNC1=
    O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](N)Cc
    3ccc(F)cc3    		 4-fluoro-D-phenylalanyl-N-{(2R)-5-ethoxy-5-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]pentan-2-yl}-L-phenylalaninamide
    44681
    YVK    		 4 C30 H34 N4 O3 InChI=1S/C30H34N4O3/c1-19
    -29(20(2)37-32-19)21-12-1
    7-26-25(18-21)31-30(34(26
    )23-13-15-24(36-3)16-14-2
    3)27-10-7-11-28(35)33(27)
    22-8-5-4-6-9-22/h4-6,8-9,
    12,17-18,23-24,27H,7,10-1
    1,13-16H2,1-3H3/t23-,24+,
    27-/m0/s1;
    YQBUUWAEHZBNID-XFAFFCHDSA-N    		 Cc1noc(C)c1c1cc2nc(C3CCCC(=O)N3c3ccccc3)
    n(C3CCC(OC)CC3)c2cc1; Cc1c(c(on1)C)c2ccc
    3c(c2)nc(n3C4CCC(CC4)OC)[C@@H]5CCCC(=O)N
    5c6ccccc6; CO[CH]1CC[CH](CC1)n2c(nc3cc(c
    cc23)c4c(C)onc4C)[CH]5CCCC(=O)N5c6ccccc6
    ; Cc1c(c(on1)C)c2ccc3c(c2)nc(n3C4CCC(CC4
    )OC)C5CCCC(=O)N5c6ccccc6; CO[C@@H]1CC[C@
    @H](CC1)n2c(nc3cc(ccc23)c4c(C)onc4C)[C@@
    H]5CCCC(=O)N5c6ccccc6    		 (6S)-6-{(5M)-5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1s,4R)-4-methoxycyclohexyl]-1H-benzimidazol-2-yl}-1-phenylpiperidin-2-one
    44682
    YVM    		 2 C35 H43 F N4 O7 InChI=1S/C35H43FN4O7/c1-3
    -19-46-20-17-31(41)39-29(
    22-25-10-12-27(36)13-11-2
    5)35(45)40-30(21-24-8-6-5
    -7-9-24)34(44)38-28(14-15
    -32(42)47-4-2)23-26-16-18
    -37-33(26)43/h1,5-13,26,2
    8-30H,4,14-23H2,2H3,(H,37
    ,43)(H,38,44)(H,39,41)(H,
    40,45)/t26-,28+,29+,30-/m
    0/s1;
    AMUUPQIKCDYOIG-XQVPNCLKSA-N    		 CCOC(=O)CC[C@H](C[C@@H]1CCNC1=O)NC(=O)[C
    @H](Cc2ccccc2)NC(=O)[C@@H](Cc3ccc(cc3)F)
    NC(=O)CCOCC#C; CCOC(=O)CC[CH](C[CH]1CCNC
    1=O)NC(=O)[CH](Cc2ccccc2)NC(=O)[CH](Cc3c
    cc(F)cc3)NC(=O)CCOCC#C; CCOC(=O)CC[C@H](
    C[C@@H]1CCNC1=O)NC(=O)[C@H](Cc2ccccc2)NC
    (=O)[C@@H](Cc3ccc(F)cc3)NC(=O)CCOCC#C; F
    c1ccc(cc1)CC(NC(=O)CCOCC#C)C(=O)NC(Cc1cc
    ccc1)C(=O)NC(CC1CCNC1=O)CCC(=O)OCC; CCOC
    (=O)CCC(CC1CCNC1=O)NC(=O)C(Cc2ccccc2)NC(
    =O)C(Cc3ccc(cc3)F)NC(=O)CCOCC#C    		 4-fluoro-N-{3-[(prop-2-yn-1-yl)oxy]propanoyl}-D-phenylalanyl-N-{(2R)-5-ethoxy-5-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]pentan-2-yl}-L-phenylalaninamide
    44683
    YVN
    ZINC000016052137    		 2 C21 H30 N5 O9 P InChI=1S/C21H30N5O9P/c1-9
    (2)17(21(31)25-12(18(23)2
    8)8-13(22)27)26-20(30)16-
    14(15(16)19(29)24-3)10-4-
    6-11(7-5-10)35-36(32,33)3
    4/h4-7,9,12,14-17H,8H2,1-
    3H3,(H2,22,27)(H2,23,28)(
    H,24,29)(H,25,31)(H,26,30
    )(H2,32,33,34)/t12-,14-,1
    5+,16+,17-/m0/s1;
    LVYNAUCEOQBVSW-RDDKANTKSA-N    		 O=C(N)CC(C(=O)N)NC(=O)C(NC(=O)C2C(C(=O)N
    C)C2c1ccc(OP(=O)(O)O)cc1)C(C)C; CNC(=O)[
    CH]1[CH]([CH]1c2ccc(O[P](O)(O)=O)cc2)C(=
    O)N[CH](C(C)C)C(=O)N[CH](CC(N)=O)C(N)=O;
    CC(C)[C@@H](C(=O)N[C@@H](CC(=O)N)C(=O)N
    )NC(=O)[C@@H]1[C@H]([C@H]1C(=O)NC)c2ccc(
    cc2)OP(=O)(O)O; CC(C)C(C(=O)NC(CC(=O)N)C
    (=O)N)NC(=O)C1C(C1C(=O)NC)c2ccc(cc2)OP(=
    O)(O)O; CNC(=O)[C@H]1[C@@H]([C@H]1c2ccc(
    O[P](O)(O)=O)cc2)C(=O)N[C@@H](C(C)C)C(=O
    )N[C@@H](CC(N)=O)C(N)=O    		 N-({(1R,2R,3S)-2-(methylcarbamoyl)-3-[4-(phosphonooxy)phenyl]cyclopropyl}carbonyl)-L-valyl-L-aspartamide
    44684
    YVO    		 1 C26 H26 N4 O5 InChI=1S/C26H26N4O5/c1-13
    (30-12-26(35-25(30)34)9-1
    4(10-26)11-27)17-3-2-4-18
    -21(23(24(32)33)29-22(17)
    18)15-5-6-19-16(7-15)8-20
    (31)28-19/h2-7,13-14,29H,
    8-12,27H2,1H3,(H,28,31)(H
    ,32,33)/t13-,14-,26-/m0/s
    1;
    DKNKWPRCQALROS-SYMLIENRSA-N    		 C[CH](N1C[C]2(C[CH](CN)C2)OC1=O)c3cccc4c
    3[nH]c(C(O)=O)c4c5ccc6NC(=O)Cc6c5; CC(c1
    cccc2c1[nH]c(c2c3ccc4c(c3)CC(=O)N4)C(=O)
    O)N5CC6(CC(C6)CN)OC5=O; C[C@@H](c1cccc2c
    1[nH]c(c2c3ccc4c(c3)CC(=O)N4)C(=O)O)N5CC
    6(CC(C6)CN)OC5=O; C[C@H](N1C[C@@]2(C[C@H
    ](CN)C2)OC1=O)c3cccc4c3[nH]c(C(O)=O)c4c5
    ccc6NC(=O)Cc6c5    		 7-[(1~{S})-1-[2-(aminomethyl)-6-oxidanylidene-5-oxa-7-azaspiro[3.4]octan-7-yl]ethyl]-3-(2-oxidanylidene-1,3-dihydroindol-5-yl)-1~{H}-indole-2-carboxylic acid
    44685
    YVP    		 2 C31 H40 N6 O5 InChI=1S/C31H40N6O5/c1-3-
    18-42-19-16-28(39)35-26(2
    0-23-11-6-4-7-12-23)29(40
    )37-27(21-24-13-8-5-9-14-
    24)30(41)36-25(22(2)38)15
    -10-17-34-31(32)33/h1,4-9
    ,11-14,25-27H,10,15-21H2,
    2H3,(H,35,39)(H,36,41)(H,
    37,40)(H4,32,33,34)/t25-,
    26+,27-/m0/s1;
    JNSZEVHYEISGKR-VJGNERBWSA-N    		 CC(=O)C(CCCNC(=N)N)NC(=O)C(Cc1ccccc1)NC(
    =O)C(Cc2ccccc2)NC(=O)CCOCC#C; CC(=O)[C@H
    ](CCCNC(N)=N)NC(=O)[C@H](Cc1ccccc1)NC(=O
    )[C@@H](Cc2ccccc2)NC(=O)CCOCC#C; CC(=O)[
    CH](CCCNC(N)=N)NC(=O)[CH](Cc1ccccc1)NC(=
    O)[CH](Cc2ccccc2)NC(=O)CCOCC#C; [H]/N=C(
    /N)\NCCC[C@@H](C(=O)C)NC(=O)[C@H](Cc1ccc
    cc1)NC(=O)[C@@H](Cc2ccccc2)NC(=O)CCOCC#C
    ; CC(=O)C(CCCNC(=N)N)NC(=O)C(NC(=O)C(Cc1
    ccccc1)NC(=O)CCOCC#C)Cc1ccccc1    		 N-{3-[(prop-2-yn-1-yl)oxy]propanoyl}-D-phenylalanyl-N-[(3S)-6-carbamimidamido-2-oxohexan-3-yl]-L-phenylalaninamide
    44686
    YVQ
    CHEMBL1170126
    ZINC000053295725    		 1 C17 H12 N6 InChI=1S/C17H12N6/c1-2-4-
    14-12(3-1)13(7-18-14)16-8
    -20-17-9-19-15(10-23(16)1
    7)11-5-21-22-6-11/h1-10,1
    8H,(H,21,22);
    ZCWUDZOATSSBCE-UHFFFAOYSA-N    		 [nH]1cc(cn1)c2cn3c(cn2)ncc3c4c[nH]c5cccc
    c45; c1ccc2c(c1)c(c[nH]2)c3cnc4n3cc(nc4)
    c5c[nH]nc5; n1ncc(c1)c4ncc5ncc(c3c2ccccc
    2nc3)n5c4    		 3-(1H-INDOL-3-YL)-6-(1H-PYRAZOL-4-YL)IMIDAZO[1,2-A]PYRAZINE
    44687
    YVR
    ZINC000003860819    		 4 C5 H8 O2 InChI=1S/C5H8O2/c1-4-2-3-
    5(6)7-4/h4H,2-3H2,1H3/t4-
    /m0/s1;
    GAEKPEKOJKCEMS-BYPYZUCNSA-N    		 C[CH]1CCC(=O)O1; C[C@H]1CCC(=O)O1; CC1CC
    C(=O)O1    		 gamma-Valerolactone
    44688
    YVS    		 1 C22 H20 F3 N5 O4 InChI=1S/C22H20F3N5O4/c23
    -22(24,25)34-17-4-1-13(2-
    5-17)12-33-21(32)30-10-15
    -8-29(9-16(15)11-30)20(31
    )14-3-6-18-19(7-14)27-28-
    26-18/h1-7,15-16H,8-12H2,
    (H,26,27,28);
    ACVHZRVJGDQWNB-UHFFFAOYSA-N    		 FC(F)(F)Oc1ccc(COC(=O)N2C[C@@H]3CN(C[C@H
    ]3C2)C(=O)c4ccc5[nH]nnc5c4)cc1; FC(F)(F)
    Oc1ccc(COC(=O)N2C[CH]3CN(C[CH]3C2)C(=O)c
    4ccc5[nH]nnc5c4)cc1; c1cc(ccc1COC(=O)N2C
    [C@@H]3CN(C[C@H]3C2)C(=O)c4ccc5c(c4)nn[n
    H]5)OC(F)(F)F; FC(F)(F)Oc1ccc(cc1)COC(=O
    )N1CC2CN(CC2C1)C(=O)c1cc2nn[NH]c2cc1; c1
    cc(ccc1COC(=O)N2CC3CN(CC3C2)C(=O)c4ccc5c
    (c4)nn[nH]5)OC(F)(F)F    		 [4-(trifluoromethoxy)phenyl]methyl (3aR,6aS)-5-(1H-benzotriazole-5-carbonyl)hexahydropyrrolo[3,4-c]pyrrole-2(1H)-carboxylate
    44689
    YVU    		 3 C20 H25 N7 O4 S InChI=1S/C20H25N7O4S/c21-
    17-14-18(25-10-24-17)27(1
    1-26-14)19-16(29)15(28)13
    (31-19)9-32-7-6-22-20(30)
    23-8-12-4-2-1-3-5-12/h1-5
    ,10-11,13,15-16,19,28-29H
    ,6-9H2,(H2,21,24,25)(H2,2
    2,23,30)/t13-,15-,16-,19-
    /m1/s1;
    UTFOOFWJWOBJJY-NVQRDWNXSA-N    		 c1ccc(cc1)CNC(=O)NCCSC[C@@H]2[C@H]([C@H]
    ([C@@H](O2)n3cnc4c3ncnc4N)O)O; Nc1ncnc2n
    (cnc12)[CH]3O[CH](CSCCNC(=O)NCc4ccccc4)[
    CH](O)[CH]3O; Nc1ncnc2c1ncn2C1OC(CSCCNC(
    =O)NCc2ccccc2)C(O)C1O; c1ccc(cc1)CNC(=O)
    NCCSCC2C(C(C(O2)n3cnc4c3ncnc4N)O)O; Nc1n
    cnc2n(cnc12)[C@@H]3O[C@H](CSCCNC(=O)NCc4
    ccccc4)[C@@H](O)[C@H]3O    		 5'-S-[2-(benzylcarbamamido)ethyl]-5'-thioadenosine
    44690
    YVV    		 6 C35 H44 N4 O7 InChI=1S/C35H44N4O7/c1-3-
    20-45-21-18-31(40)38-29(2
    2-25-11-7-5-8-12-25)35(44
    )39-30(23-26-13-9-6-10-14
    -26)34(43)37-28(15-16-32(
    41)46-4-2)24-27-17-19-36-
    33(27)42/h1,5-14,27-30H,4
    ,15-24H2,2H3,(H,36,42)(H,
    37,43)(H,38,40)(H,39,44)/
    t27-,28+,29+,30-/m0/s1;
    DFVBMNVNJFHZTI-KJHMZRPRSA-N    		 CCOC(=O)CC[C@H](C[C@@H]1CCNC1=O)NC(=O)[C
    @H](Cc2ccccc2)NC(=O)[C@@H](Cc3ccccc3)NC(
    =O)CCOCC#C; CCOC(=O)CCC(CC1CCNC1=O)NC(=O
    )C(Cc2ccccc2)NC(=O)C(Cc3ccccc3)NC(=O)CCO
    CC#C; C#CCOCCC(=O)NC(Cc1ccccc1)C(=O)NC(C
    c1ccccc1)C(=O)NC(CC1CCNC1=O)CCC(=O)OCC;
    CCOC(=O)CC[CH](C[CH]1CCNC1=O)NC(=O)[CH](
    Cc2ccccc2)NC(=O)[CH](Cc3ccccc3)NC(=O)CCO
    CC#C    		 N-{3-[(prop-2-yn-1-yl)oxy]propanoyl}-D-phenylalanyl-N-{(2R)-5-ethoxy-5-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]pentan-2-yl}-L-phenylalaninamide
    44691
    YVW    		 1 C12 H13 N3 O InChI=1S/C12H13N3O/c16-12
    -7-13-11(6-14-12)10-5-8-3
    -1-2-4-9(8)15-10/h1-5,11,
    13,15H,6-7H2,(H,14,16)/t1
    1-/m0/s1;
    AKZZWJXICXKZDI-NSHDSACASA-N    		 c1ccc2c(c1)cc([nH]2)[C@@H]3CNC(=O)CN3; O
    =C1CN[C@@H](CN1)c2[nH]c3ccccc3c2; c1ccc2
    c(c1)cc([nH]2)C3CNC(=O)CN3; O=C1CN[CH](C
    N1)c2[nH]c3ccccc3c2    		 (5~{S})-5-(1~{H}-indol-2-yl)piperazin-2-one
    44692
    YVY    		 2 C31 H39 N5 O6 InChI=1S/C31H39N5O6/c1-3-
    18-42-19-16-28(38)34-26(2
    0-23-11-6-4-7-12-23)29(39
    )36-27(21-24-13-8-5-9-14-
    24)30(40)35-25(22(2)37)15
    -10-17-33-31(32)41/h1,4-9
    ,11-14,25-27H,10,15-21H2,
    2H3,(H,34,38)(H,35,40)(H,
    36,39)(H3,32,33,41)/t25-,
    26+,27-/m0/s1;
    VYPOUUBVMAOAGP-VJGNERBWSA-N    		 CC(=O)C(CCCNC(=O)N)NC(=O)C(Cc1ccccc1)NC(
    =O)C(Cc2ccccc2)NC(=O)CCOCC#C; CC(=O)[C@H
    ](CCCNC(=O)N)NC(=O)[C@H](Cc1ccccc1)NC(=O
    )[C@@H](Cc2ccccc2)NC(=O)CCOCC#C; CC(=O)[
    C@H](CCCNC(N)=O)NC(=O)[C@H](Cc1ccccc1)NC
    (=O)[C@@H](Cc2ccccc2)NC(=O)CCOCC#C; CC(=
    O)C(CCCNC(N)=O)NC(=O)C(NC(=O)C(Cc1ccccc1
    )NC(=O)CCOCC#C)Cc1ccccc1; CC(=O)[CH](CCC
    NC(N)=O)NC(=O)[CH](Cc1ccccc1)NC(=O)[CH](
    Cc2ccccc2)NC(=O)CCOCC#C    		 N-{3-[(prop-2-yn-1-yl)oxy]propanoyl}-D-phenylalanyl-N-[(3S)-6-(carbamoylamino)-2-oxohexan-3-yl]-L-phenylalaninamide
    44693
    YVZ    		 0 C24 H37 F3 N4 O4 InChI=1S/C24H37F3N4O4/c1-
    7-13(10-12-8-9-28-18(12)3
    2)29-19(33)16-15-14(23(15
    ,5)6)11-31(16)20(34)17(22
    (2,3)4)30-21(35)24(25,26)
    27/h12-17H,7-11H2,1-6H3,(
    H,28,32)(H,29,33)(H,30,35
    )/t12-,13+,14-,15-,16-,17
    +/m0/s1;
    QIKPVUMAJHNNAL-FHULIHMCSA-N    		 CC[CH](C[CH]1CCNC1=O)NC(=O)[CH]2[CH]3[CH
    ](CN2C(=O)[CH](NC(=O)C(F)(F)F)C(C)(C)C)C
    3(C)C; CCC(CC1CCNC1=O)NC(=O)C2C3C(C3(C)C
    )CN2C(=O)C(C(C)(C)C)NC(=O)C(F)(F)F; CC[C
    @H](C[C@@H]1CCNC1=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)F; CC[C@H](C[C@@H]1CCNC1=O)NC(
    =O)[C@@H]2[C@@H]3[C@H](CN2C(=O)[C@@H](NC
    (=O)C(F)(F)F)C(C)(C)C)C3(C)C; CC1(C)C2C(
    C(=O)NC(CC3CCNC3=O)CC)N(CC21)C(=O)C(NC(=
    O)C(F)(F)F)C(C)(C)C    		 (1R,2S,5S)-6,6-dimethyl-3-[3-methyl-N-(trifluoroacetyl)-L-valyl]-N-{(2R)-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl}-3-azabicyclo[3.1.0]hexane-2-carboxamide
    44694
    YW0    		 4 C20 H27 N3 O4 InChI=1S/C20H27N3O4/c1-3-
    4-5-6-7-8-9-10-11-19(25)2
    1-17-12-14-18(15-13-17)23
    (16-24)22-20(26)27-2/h1,1
    2-16H,4-11H2,2H3,(H,21,25
    )(H,22,26);
    DVKLBCMFIZWEBE-UHFFFAOYSA-N    		 COC(=O)NN(C=O)c1ccc(cc1)NC(=O)CCCCCCCCC#
    C; COC(=O)NN(C=O)c1ccc(NC(=O)CCCCCCCCC#C
    )cc1; C#CCCCCCCCCC(=O)Nc1ccc(cc1)N(NC(=O
    )OC)C=O    		 methyl 2-formyl-2-[4-(undec-10-ynamido)phenyl]hydrazine-1-carboxylate
    44695
    YW1
    CHEMBL5089900    		 2 C29 H32 N4 O4 InChI=1S/C29H32N4O4/c1-15
    -12-32(13-16(2)36-15)29(3
    5)20-7-8-22-23-9-21(26-17
    (3)31-37-18(26)4)10-24(28
    (30)34)27(23)33(25(22)11-
    20)14-19-5-6-19/h7-11,15-
    16,19H,5-6,12-14H2,1-4H3,
    (H2,30,34)/t15-,16+;
    JXLZXVRZRJJOGR-IYBDPMFKSA-N    		 C[CH]1CN(C[CH](C)O1)C(=O)c2ccc3c(c2)n(CC
    4CC4)c5c(cc(cc35)c6c(C)onc6C)C(N)=O; Cc1
    c(c(on1)C)c2cc3c4ccc(cc4n(c3c(c2)C(=O)N)
    CC5CC5)C(=O)N6CC(OC(C6)C)C; Cc1noc(C)c1c
    1cc(C(N)=O)c2c(c1)c1ccc(cc1n2CC1CC1)C(=O
    )N1CC(C)OC(C)C1; Cc1c(c(on1)C)c2cc3c4ccc
    (cc4n(c3c(c2)C(=O)N)CC5CC5)C(=O)N6C[C@H]
    (O[C@H](C6)C)C; C[C@H]1CN(C[C@@H](C)O1)C
    (=O)c2ccc3c(c2)n(CC4CC4)c5c(cc(cc35)c6c(
    C)onc6C)C(N)=O    		 9-(cyclopropylmethyl)-7-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-3-(3,5-dimethyl-1,2-oxazol-4-yl)-9H-carbazole-1-carboxamide
    44696
    YW2    		 1 C34 H44 O3 InChI=1S/C34H44O3/c1-22-3
    0(35)17-23(18-31(22)36)9-
    10-27-6-5-13-33(2)28(11-1
    2-29(27)33)7-3-4-8-32(37)
    34-19-24-14-25(20-34)16-2
    6(15-24)21-34/h9-10,24-26
    ,28-32,35-37H,1,5-6,11-21
    H2,2H3/b27-10+/t24-,25+,2
    6-,28-,29-,30+,31+,32+,33
    +,34-/m0/s1;
    BFGRTJZGAMDLML-XMEPBAHGSA-N    		 CC12CCCC(=CC=C3CC(C(=C)C(C3)O)O)C1CCC2C#
    CC#CC(C45CC6CC(C4)CC(C6)C5)O; C[C@]12CCC
    /C(=C\C=C3C[C@H](C(=C)[C@@H](C3)O)O)/[C@
    @H]1CC[C@@H]2C#CC#C[C@H](C45CC6CC(C4)CC(
    C6)C5)O; C[C]12CCCC(=CC=C3C[CH](O)C(=C)[
    CH](O)C3)[CH]1CC[CH]2C#CC#C[CH](O)C45CC6
    CC(CC(C6)C4)C5; C[C@]12CCCC(=C/C=C/3C[C@
    @H](O)C(=C)[C@H](O)C/3)\[C@@H]1CC[C@@H]2
    C#CC#C[C@@H](O)C45CC6CC(CC(C6)C4)C5; C5(
    C#CC#CC(O)C13CC2CC(C1)CC(C2)C3)C4(CCCC(C
    4CC5)=[C@H][C@H]=C6CC(O)/C(C(C6)O)=C)C    		 (1R,3R,7E,17beta)-17-{(5S)-5-hydroxy-5-[(3R,5R,7R)-tricyclo[3.3.1.1~3,7~]dec-1-yl]penta-1,3-diyn-1-yl}-2-methylidene-9,10-secoestra-5,7-diene-1,3-diol
    44697
    YW4
    CHEMBL3786449
    ZINC000214547984    		 6 C28 H27 N3 O3 InChI=1S/C28H27N3O3/c1-16
    -25(17(2)34-30-16)19-12-2
    2(27(29)32)26-21-11-10-20
    (28(3,4)33)14-23(21)31(24
    (26)13-19)15-18-8-6-5-7-9
    -18/h5-14,33H,15H2,1-4H3,
    (H2,29,32);
    CPMHHQADTDWUSX-UHFFFAOYSA-N    		 Cc1onc(C)c1c2cc3n(Cc4ccccc4)c5cc(ccc5c3c
    (c2)C(N)=O)C(C)(C)O; Cc1noc(C)c1c1cc2c(c
    (c1)C(N)=O)c1ccc(cc1n2Cc1ccccc1)C(C)(C)O
    ; Cc1c(c(on1)C)c2cc(c3c4ccc(cc4n(c3c2)Cc
    5ccccc5)C(C)(C)O)C(=O)N    		 9-benzyl-2-(3,5-dimethyl-1,2-oxazol-4-yl)-7-(2-hydroxypropan-2-yl)-9H-carbazole-4-carboxamide
    44698
    YW5    		 8 C34 H31 F N4 O InChI=1S/C34H31FN4O/c1-38
    -17-15-24(16-18-38)22-9-1
    1-23(12-10-22)25-13-14-27
    -21-39(34(40)29(27)20-25)
    32(26-5-4-6-28(35)19-26)3
    3-36-30-7-2-3-8-31(30)37-
    33/h2-14,19-20,24,32H,15-
    18,21H2,1H3,(H,36,37)/t32
    -/m1/s1;
    ZMKPSKAUYOLPIA-JGCGQSQUSA-N    		 CN1CCC(CC1)c1ccc(cc1)c1ccc2CN(C(c3cccc(F
    )c3)c3nc4ccccc4[NH]3)C(=O)c2c1; CN1CCC(C
    C1)c2ccc(cc2)c3ccc4CN([CH](c5cccc(F)c5)c
    6[nH]c7ccccc7n6)C(=O)c4c3; CN1CCC(CC1)c2
    ccc(cc2)c3ccc4c(c3)C(=O)N(C4)C(c5cccc(c5
    )F)c6[nH]c7ccccc7n6; CN1CCC(CC1)c2ccc(cc
    2)c3ccc4c(c3)C(=O)N(C4)[C@H](c5cccc(c5)F
    )c6[nH]c7ccccc7n6; CN1CCC(CC1)c2ccc(cc2)
    c3ccc4CN([C@H](c5cccc(F)c5)c6[nH]c7ccccc
    7n6)C(=O)c4c3    		 2-[(R)-(1H-benzimidazol-2-yl)(3-fluorophenyl)methyl]-6-[4-(1-methylpiperidin-4-yl)phenyl]-2,3-dihydro-1H-isoindol-1-one
    44699
    YW6
    ZINC000000334130    		 2 C6 H6 O3 InChI=1S/C6H6O3/c7-6(8)3-
    5-1-2-9-4-5/h1-2,4H,3H2,(
    H,7,8);
    UUUYAVXPERPSAI-UHFFFAOYSA-N    		 OC(=O)Cc1cocc1; c1cocc1CC(=O)O 2-(furan-3-yl)ethanoic acid
    44700
    YW7
    CHEMBL5080354    		 4 C33 H35 N3 O4 InChI=1S/C33H35N3O4/c1-19
    -29(20(2)40-35-19)23-16-2
    6(32(34)37)30-25-11-10-24
    (33(3,4)38)18-27(25)36(28
    (30)17-23)31(21-8-6-5-7-9
    -21)22-12-14-39-15-13-22/
    h5-11,16-18,22,31,38H,12-
    15H2,1-4H3,(H2,34,37)/t31
    -/m1/s1;
    VTHVPYFGFCBBJH-WJOKGBTCSA-N    		 Cc1c(c(on1)C)c2cc(c3c4ccc(cc4n(c3c2)[C@H
    ](c5ccccc5)C6CCOCC6)C(C)(C)O)C(=O)N; Cc1
    noc(C)c1c1cc2c(c(c1)C(N)=O)c1ccc(cc1n2C(
    c1ccccc1)C1CCOCC1)C(C)(C)O; Cc1onc(C)c1c
    2cc3n([C@@H](C4CCOCC4)c5ccccc5)c6cc(ccc6
    c3c(c2)C(N)=O)C(C)(C)O; Cc1c(c(on1)C)c2c
    c(c3c4ccc(cc4n(c3c2)C(c5ccccc5)C6CCOCC6)
    C(C)(C)O)C(=O)N; Cc1onc(C)c1c2cc3n([CH](
    C4CCOCC4)c5ccccc5)c6cc(ccc6c3c(c2)C(N)=O
    )C(C)(C)O    		 2-(3,5-dimethyl-1,2-oxazol-4-yl)-7-(2-hydroxypropan-2-yl)-9-[(S)-(oxan-4-yl)(phenyl)methyl]-9H-carbazole-4-carboxamide
    44701
    YW9
    ZINC000000109965    		 2 C11 H13 N3 InChI=1S/C11H13N3/c1-8-7-
    9(2)14(13-8)11-5-3-10(12)
    4-6-11/h3-7H,12H2,1-2H3;
    BKLODFMZXGBJAE-UHFFFAOYSA-N    		 Cc1cc(C)n(n1)c2ccc(N)cc2; Cc1cc(n(n1)c2c
    cc(cc2)N)C; Nc1ccc(cc1)n1nc(C)cc1C    		 4-(3,5-dimethyl-1H-pyrazol-1-yl)aniline
    44702
    YWA
    CHEMBL4297458
    DB15435    		 1 C30 H33 N5 O2 InChI=1S/C30H33N5O2/c1-19
    -28(34(4)33-32-19)22-16-2
    6-27(31-18-22)24-11-10-23
    (30(2,3)36)17-25(24)35(26
    )29(20-8-6-5-7-9-20)21-12
    -14-37-15-13-21/h5-11,16-
    18,21,29,36H,12-15H2,1-4H
    3/t29-/m1/s1;
    KGERZPVQIRYWRK-GDLZYMKVSA-N    		 CC(C)(O)c1cc2n(c3cc(cnc3c2cc1)c1c(C)nnn1
    C)C(C1CCOCC1)c1ccccc1; Cc1c(n(nn1)C)c2cc
    3c(c4ccc(cc4n3C(c5ccccc5)C6CCOCC6)C(C)(C
    )O)nc2; Cc1c(n(nn1)C)c2cc3c(c4ccc(cc4n3[
    C@H](c5ccccc5)C6CCOCC6)C(C)(C)O)nc2; Cn1
    nnc(C)c1c2cnc3c(c2)n([C@@H](C4CCOCC4)c5c
    cccc5)c6cc(ccc36)C(C)(C)O; Cn1nnc(C)c1c2
    cnc3c(c2)n([CH](C4CCOCC4)c5ccccc5)c6cc(c
    cc36)C(C)(C)O    		 2-{3-(1,4-dimethyl-1H-1,2,3-triazol-5-yl)-5-[(S)-(oxan-4-yl)(phenyl)methyl]-5H-pyrido[3,2-b]indol-7-yl}propan-2-ol
    44703
    YWD
    ZINC000001639909    		 0 C6 H8 O3 InChI=1S/C6H8O3/c1-2-4-9-
    5-3-6(7)8/h1H,3-5H2,(H,7,
    8);
    GMFDYXLFHSFUHE-UHFFFAOYSA-N    		 C#CCOCCC(=O)O; OC(=O)CCOCC#C; O=C(O)CCOC
    C#C    		 3-[(prop-2-yn-1-yl)oxy]propanoic acid
    44704
    YWE
    CHEMBL5184427    		 9 C21 H18 Cl F2 N5 O3 InChI=1S/C21H18ClF2N5O3/c
    1-29-10-25-18(28-29)9-32-
    21(31)27-17-7-4-12-13(3-6
    -16(24)19(12)17)20(30)26-
    11-2-5-15(23)14(22)8-11/h
    2-3,5-6,8,10,17H,4,7,9H2,
    1H3,(H,26,30)(H,27,31)/t1
    7-/m0/s1;
    DMJDVZSGLNPLSS-KRWDZBQOSA-N    		 Cn1cnc(n1)COC(=O)NC2CCc3c2c(ccc3C(=O)Nc4
    ccc(c(c4)Cl)F)F; Cn1cnc(COC(=O)N[CH]2CCc
    3c(ccc(F)c23)C(=O)Nc4ccc(F)c(Cl)c4)n1; C
    n1cnc(n1)COC(=O)N[C@H]2CCc3c2c(ccc3C(=O)
    Nc4ccc(c(c4)Cl)F)F; Cn1cnc(COC(=O)N[C@H]
    2CCc3c(ccc(F)c23)C(=O)Nc4ccc(F)c(Cl)c4)n
    1; Cn1cnc(COC(=O)NC2CCc3c(ccc(F)c32)C(=O
    )Nc2ccc(F)c(Cl)c2)n1    		 (1-methyl-1H-1,2,4-triazol-3-yl)methyl {(1S)-4-[(3-chloro-4-fluorophenyl)carbamoyl]-7-fluoro-2,3-dihydro-1H-inden-1-yl}carbamate
    44705
    YWF    		 0 C4 H7 N O2 InChI=1S/C4H7NO2/c5-3-1-2
    -4(6)7/h1-2H,3,5H2,(H,6,7
    )/b2-1+;
    FMKJUUQOYOHLTF-OWOJBTEDSA-N    		 C(C=CC(=O)O)N; NCC=CC(O)=O; C(/C=C/C(=O)
    O)N; NC\C=C\C(O)=O    		 gamma-aminobutenoic acid;
    (E)-4-azanylbut-2-enoic acid
    44706
    YWG    		 0 C7 H15 N3 O2 InChI=1S/C7H15N3O2/c1-5(1
    1)6(8)3-2-4-10-7(9)12/h6H
    ,2-4,8H2,1H3,(H3,9,10,12)
    /t6-/m0/s1;
    QCONBSSERWFISK-LURJTMIESA-N    		 CC(=O)C(CCCNC(=O)N)N; CC(=O)[C@H](CCCNC(
    =O)N)N; CC(=O)[C@@H](N)CCCNC(N)=O; CC(=O
    )[CH](N)CCCNC(N)=O; NC(=O)NCCCC(N)C(C)=O    		 N-[(4S)-4-amino-5-oxohexyl]urea
    44707
    YWI    		 8 C26 H28 Br N6 O8 P InChI=1S/C26H28BrN6O8P/c2
    7-18-7-2-5-16(11-18)15-4-
    1-6-17(10-15)24(35)29-8-3
    -9-39-42(37,38)40-13-20-1
    9(34)12-21(41-20)33-14-30
    -22-23(33)31-26(28)32-25(
    22)36/h1-2,4-7,10-11,14,1
    9-21,34H,3,8-9,12-13H2,(H
    ,29,35)(H,37,38)(H3,28,31
    ,32,36)/t19-,20+,21+/m0/s
    1;
    YVRCNNGDRZIWPL-PWRODBHTSA-N    		 c1cc(cc(c1)C(=O)NCCCOP(=O)(O)OCC2C(CC(O2
    )n3cnc4c3N=C(NC4=O)N)O)c5cccc(c5)Br; NC1
    =Nc2n(cnc2C(=O)N1)[CH]3C[CH](O)[CH](CO[P
    ](O)(=O)OCCCNC(=O)c4cccc(c4)c5cccc(Br)c5
    )O3; NC1=Nc2n(cnc2C(=O)N1)[C@H]3C[C@H](O
    )[C@@H](CO[P](O)(=O)OCCCNC(=O)c4cccc(c4)
    c5cccc(Br)c5)O3; Brc1cccc(c1)c1cccc(c1)C
    (=O)NCCCOP(=O)(O)OCC1OC(CC1O)n1cnc2c1N=C
    (N)NC2=O; c1cc(cc(c1)C(=O)NCCCOP(=O)(O)O
    C[C@@H]2[C@H](C[C@@H](O2)n3cnc4c3N=C(NC4
    =O)N)O)c5cccc(c5)Br    		 5'-O-[(R)-(3-{[(1M)-3'-bromo[1,1'-biphenyl]-3-carbonyl]amino}propoxy)(hydroxy)phosphoryl]-2'-deoxyguanosine
    44708
    YWJ    		 4 C25 H34 N4 O5 InChI=1S/C25H34N4O5/c1-14
    (2)11-20(24(32)28-19(15(3
    )30)12-16-7-6-10-26-23(16
    )31)29-25(33)21-13-17-18(
    27-21)8-5-9-22(17)34-4/h5
    ,8-9,13-14,16,19-20,27H,6
    -7,10-12H2,1-4H3,(H,26,31
    )(H,28,32)(H,29,33)/t16-,
    19-,20-/m0/s1;
    HDPZWFCIPQRUTJ-VDGAXYAQSA-N    		 COc1cccc2[nH]c(cc12)C(=O)N[C@@H](CC(C)C)
    C(=O)N[C@@H](C[C@@H]3CCCNC3=O)C(C)=O; CC
    (C)CC(C(=O)NC(CC1CCCNC1=O)C(=O)C)NC(=O)c
    2cc3c([nH]2)cccc3OC; CC(C)C[C@@H](C(=O)N
    [C@@H](C[C@@H]1CCCNC1=O)C(=O)C)NC(=O)c2c
    c3c([nH]2)cccc3OC; COc1cccc2[nH]c(cc12)C
    (=O)N[CH](CC(C)C)C(=O)N[CH](C[CH]3CCCNC3
    =O)C(C)=O; COc1cccc2[NH]c(cc12)C(=O)NC(C
    C(C)C)C(=O)NC(CC1CCCNC1=O)C(C)=O    		 4-methoxy-N-[(2S)-4-methyl-1-oxo-1-({(2S)-3-oxo-1-[(3S)-2-oxopiperidin-3-yl]butan-2-yl}amino)pentan-2-yl]-1H-indole-2-carboxamide
    44709
    YWK
    ZINC000004262401    		 0 C3 H F5 O2 InChI=1S/C3HF5O2/c4-2(5,1
    (9)10)3(6,7)8/h(H,9,10);
    LRMSQVBRUNSOJL-UHFFFAOYSA-N    		 C(=O)(C(C(F)(F)F)(F)F)O; FC(F)(F)C(F)(F)
    C(=O)O; OC(=O)C(F)(F)C(F)(F)F    		 pentafluoropropanoic acid
    44710
    YWM    		 4 C34 H51 N2 O12 P S InChI=1S/C34H51N2O12PS/c1
    -6-46-49(40,47-7-2)22-45-
    27-12-8-25(9-13-27)18-30(
    35-34(39)48-32-21-44-33-2
    9(32)16-17-43-33)31(38)20
    -36(19-23(3)4)50(41,42)28
    -14-10-26(11-15-28)24(5)3
    7/h8-15,23-24,29-33,37-38
    H,6-7,16-22H2,1-5H3,(H,35
    ,39)/t24-,29-,30-,31+,32-
    ,33+/m0/s1;
    STYGPCKGGKFCCM-NRCXORKASA-N    		 CC(O)c1ccc(cc1)S(=O)(=O)N(CC(C)C)CC(O)C(
    Cc1ccc(OCP(=O)(OCC)OCC)cc1)NC(=O)OC1COC2
    OCCC12; CCO[P](=O)(COc1ccc(C[C@H](NC(=O)
    O[C@H]2CO[C@H]3OCC[C@@H]23)[C@H](O)CN(CC
    (C)C)[S](=O)(=O)c4ccc(cc4)[C@H](C)O)cc1)
    OCC; CCOP(=O)(COc1ccc(cc1)C[C@@H]([C@@H]
    (CN(CC(C)C)S(=O)(=O)c2ccc(cc2)[C@H](C)O)
    O)NC(=O)O[C@H]3CO[C@@H]4[C@H]3CCO4)OCC;
    CCOP(=O)(COc1ccc(cc1)CC(C(CN(CC(C)C)S(=O
    )(=O)c2ccc(cc2)C(C)O)O)NC(=O)OC3COC4C3CC
    O4)OCC; CCO[P](=O)(COc1ccc(C[CH](NC(=O)O
    [CH]2CO[CH]3OCC[CH]23)[CH](O)CN(CC(C)C)[
    S](=O)(=O)c4ccc(cc4)[CH](C)O)cc1)OCC    		 diethyl [(4-{(2S,3R)-2-[({[(3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl]oxy}carbonyl)amino]-3-hydroxy-4-[{4-[(1S)-1-hydroxyethyl]benzene-1-sulfonyl}(2-methylpropyl)amino]butyl}phenoxy)methyl]phosphonate
    44711
    YWN
    ZINC000263620821    		 2 C13 H26 N2 O4 InChI=1S/C13H26N2O4/c1-3-
    4-5-6-15-9(7-11(17)14-2)1
    2(18)13(19)10(15)8-16/h9-
    10,12-13,16,18-19H,3-8H2,
    1-2H3,(H,14,17)/t9-,10-,1
    2+,13-/m1/s1;
    NZYWNYJYZSBEBH-VCDKRKBESA-N    		 CCCCCN1[C@H](CO)[C@@H](O)[C@@H](O)[C@H]1
    CC(=O)NC; CCCCCN1C(C(C(C1CO)O)O)CC(=O)NC
    ; CCCCCN1[C@@H]([C@@H]([C@@H]([C@H]1CO)O
    )O)CC(=O)NC; CCCCCN1[CH](CO)[CH](O)[CH](
    O)[CH]1CC(=O)NC    		 2-[(2R,3S,4R,5R)-5-(hydroxymethyl)-3,4-bis(oxidanyl)-1-pentyl-pyrrolidin-2-yl]-N-methyl-ethanamide
    44712
    YWO
    ZINC000213030897    		 1 C16 H17 N3 O4 InChI=1S/C16H17N3O4/c1-10
    -2-7-14(19(21)22)15(8-10)
    23-12-5-3-11(4-6-12)9-13(
    17)16(18)20/h2-8,13H,9,17
    H2,1H3,(H2,18,20)/t13-/m1
    /s1;
    YQBKHPZUMXXXFB-CYBMUJFWSA-N    		 O=C(N)C(N)Cc2ccc(Oc1cc(ccc1[N+]([O-])=O)
    C)cc2; Cc1ccc(c(Oc2ccc(C[CH](N)C(N)=O)cc
    2)c1)[N+]([O-])=O; Cc1ccc(c(Oc2ccc(C[C@@
    H](N)C(N)=O)cc2)c1)[N+]([O-])=O; Cc1ccc(
    c(c1)Oc2ccc(cc2)CC(C(=O)N)N)[N+](=O)[O-]
    ; Cc1ccc(c(c1)Oc2ccc(cc2)C[C@H](C(=O)N)N
    )[N+](=O)[O-]    		 O-(5-methyl-2-nitrophenyl)-D-tyrosinamide
    44713
    YWP    		 4 C34 H51 N2 O12 P S InChI=1S/C34H51N2O12PS/c1
    -6-46-49(40,47-7-2)22-45-
    27-12-8-25(9-13-27)18-30(
    35-34(39)48-32-21-44-33-2
    9(32)16-17-43-33)31(38)20
    -36(19-23(3)4)50(41,42)28
    -14-10-26(11-15-28)24(5)3
    7/h8-15,23-24,29-33,37-38
    H,6-7,16-22H2,1-5H3,(H,35
    ,39)/t24-,29+,30+,31-,32+
    ,33-/m1/s1;
    STYGPCKGGKFCCM-TZZGVCPNSA-N    		 CC(O)c1ccc(cc1)S(=O)(=O)N(CC(C)C)CC(O)C(
    Cc1ccc(OCP(=O)(OCC)OCC)cc1)NC(=O)OC1COC2
    OCCC12; CCO[P](=O)(COc1ccc(C[C@H](NC(=O)
    O[C@H]2CO[C@H]3OCC[C@@H]23)[C@H](O)CN(CC
    (C)C)[S](=O)(=O)c4ccc(cc4)[C@@H](C)O)cc1
    )OCC; CCOP(=O)(COc1ccc(cc1)C[C@@H]([C@@H
    ](CN(CC(C)C)S(=O)(=O)c2ccc(cc2)[C@@H](C)
    O)O)NC(=O)O[C@H]3CO[C@@H]4[C@H]3CCO4)OCC
    ; CCOP(=O)(COc1ccc(cc1)CC(C(CN(CC(C)C)S(
    =O)(=O)c2ccc(cc2)C(C)O)O)NC(=O)OC3COC4C3
    CCO4)OCC; CCO[P](=O)(COc1ccc(C[CH](NC(=O
    )O[CH]2CO[CH]3OCC[CH]23)[CH](O)CN(CC(C)C
    )[S](=O)(=O)c4ccc(cc4)[CH](C)O)cc1)OCC    		 diethyl [(4-{(2S,3R)-2-[({[(3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl]oxy}carbonyl)amino]-3-hydroxy-4-[{4-[(1R)-1-hydroxyethyl]benzene-1-sulfonyl}(2-methylpropyl)amino]butyl}phenoxy)methyl]phosphonate
    44714
    YWQ    		 2 C9 H19 N2 O27 P7 InChI=1S/C9H19N2O27P7/c12
    -5-1-2-11(9(15)10-5)8-7(1
    4)6(13)4(32-8)3-31-40(19,
    20)34-42(23,24)36-44(27,2
    8)38-45(29,30)37-43(25,26
    )35-41(21,22)33-39(16,17)
    18/h1-2,4,6-8,13-14H,3H2,
    (H,19,20)(H,21,22)(H,23,2
    4)(H,25,26)(H,27,28)(H,29
    ,30)(H,10,12,15)(H2,16,17
    ,18)/t4-,6+,7+,8-/m0/s1;
    DLYGIJYUJNEFKD-IHBLQFBFSA-N    		 O[CH]1[CH](O)[CH](O[CH]1CO[P](O)(=O)O[P]
    (O)(=O)O[P](O)(=O)O[P](O)(=O)O[P](O)(=O)
    O[P](O)(=O)O[P](O)(O)=O)N2C=CC(=O)NC2=O;
    C1=CN(C(=O)NC1=O)C2C(C(C(O2)COP(=O)(O)O
    P(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O
    )(O)OP(=O)(O)O)O)O; O[C@H]1[C@@H](O)[C@H
    ](O[C@H]1CO[P](O)(=O)O[P](O)(=O)O[P](O)(
    =O)O[P](O)(=O)O[P](O)(=O)O[P](O)(=O)O[P]
    (O)(O)=O)N2C=CC(=O)NC2=O; O=P(O)(O)OP(=O
    )(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)
    OP(=O)(O)OCC1OC(N2C=CC(=O)NC2=O)C(O)C1O;
    C1=CN(C(=O)NC1=O)[C@@H]2[C@@H]([C@@H]([
    C@@H](O2)COP(=O)(O)OP(=O)(O)OP(=O)(O)OP(
    =O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O    		 uridine 5'-heptaphosphate
    44715
    YWR    		 3 C18 H16 N2 O11 Ru2 InChI=1S/C15H16N2O2.3CH2O
    3.2Ru/c1-18-14-7-3-12(4-8
    -14)16-11-17-13-5-9-15(19
    -2)10-6-13;3*2-1(3)4;;/h3
    -10H,11H2,1-2H3;3*(H2,2,3
    ,4);;/q-2;;;;2*+4/p-6;
    ZRTJISXBTQGSGU-UHFFFAOYSA-H    		 COc1ccc(cc1)N2CN(c3ccc(OC)cc3)[Ru]45OC(=
    O)O[Ru]2(OC(=O)O4)OC(=O)O5; COc1ccc(cc1)
    N2CN([Ru]345[Ru]2(OC(=O)O3)(OC(=O)O4)OC(
    =O)O5)c6ccc(cc6)OC    		 K2[Ru2(DAniF)(CO3)3]
    44716
    YWS    		 4 C35 H53 N2 O12 P S InChI=1S/C35H53N2O12PS/c1
    -6-24(4)20-37(51(42,43)29
    -15-11-27(12-16-29)25(5)3
    8)21-32(39)31(36-35(40)49
    -33-22-45-34-30(33)17-18-
    44-34)19-26-9-13-28(14-10
    -26)46-23-50(41,47-7-2)48
    -8-3/h9-16,24-25,30-34,38
    -39H,6-8,17-23H2,1-5H3,(H
    ,36,40)/t24-,25-,30-,31-,
    32+,33-,34+/m0/s1;
    IVJFUQHLIVELPH-ZXJRQIRTSA-N    		 CCO[P](=O)(COc1ccc(C[C@H](NC(=O)O[C@H]2C
    O[C@H]3OCC[C@@H]23)[C@H](O)CN(C[C@@H](C)
    CC)[S](=O)(=O)c4ccc(cc4)[C@H](C)O)cc1)OC
    C; CC(O)c1ccc(cc1)S(=O)(=O)N(CC(C)CC)CC(
    O)C(Cc1ccc(OCP(=O)(OCC)OCC)cc1)NC(=O)OC1
    COC2OCCC12; CC[C@H](C)CN(C[C@H]([C@H](Cc
    1ccc(cc1)OCP(=O)(OCC)OCC)NC(=O)O[C@H]2CO
    [C@@H]3[C@H]2CCO3)O)S(=O)(=O)c4ccc(cc4)[
    C@H](C)O; CCO[P](=O)(COc1ccc(C[CH](NC(=O
    )O[CH]2CO[CH]3OCC[CH]23)[CH](O)CN(C[CH](
    C)CC)[S](=O)(=O)c4ccc(cc4)[CH](C)O)cc1)O
    CC; CCC(C)CN(CC(C(Cc1ccc(cc1)OCP(=O)(OCC
    )OCC)NC(=O)OC2COC3C2CCO3)O)S(=O)(=O)c4cc
    c(cc4)C(C)O    		 diethyl ({4-[(2S,3R)-2-[({[(3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl]oxy}carbonyl)amino]-3-hydroxy-4-({4-[(1S)-1-hydroxyethyl]benzene-1-sulfonyl}[(2S)-2-methylbutyl]amino)butyl]phenoxy}methyl)phosphonate
    44717
    YWV    		 1 C14 H14 N2 O2 Ru2 InChI=1S/C13H12N2.CH2O2.2
    Ru/c1-3-7-12(8-4-1)14-11-
    15-13-9-5-2-6-10-13;2-1-3
    ;;/h1-10H,11H2;1H2;;/q2*-
    2;2*+2;
    CVNAOZKWKIHKRL-UHFFFAOYSA-N    		 c1ccc(cc1)N2CN([Ru]3[Ru]2OCO3)c4ccccc4;
    C1O[Ru]N(CN([Ru]O1)c2ccccc2)c3ccccc3    		 [Ru2(DPhF)(Formate)]
    44718
    YWX    		 2 C19 H13 F3 N6 O InChI=1S/C19H13F3N6O/c20-
    19(21,22)15-4-2-1-3-14(15
    )12-5-13-8-27(9-16(13)24-
    7-12)18(29)10-28-11-25-17
    (6-23)26-28/h1-9,11,23H,1
    0H2/b23-6-;
    CZMOUVMERVDBNS-OUBWWKSTSA-N    		 [H]/N=C\c1ncn(n1)CC(=O)n2cc3cc(cnc3c2)c4
    ccccc4C(F)(F)F; c1ccc(c(c1)c2cc3cn(cc3nc
    2)C(=O)Cn4cnc(n4)C=N)C(F)(F)F; FC(F)(F)c
    1ccccc1c2cnc3cn(cc3c2)C(=O)Cn4cnc(C=N)n4
    ; O=C(Cn1cnc(C=N)n1)n1cc2cc(cnc2c1)c1ccc
    cc1C(F)(F)F    		 2-{3-[(Z)-iminomethyl]-1H-1,2,4-triazol-1-yl}-1-{(3M)-3-[2-(trifluoromethyl)phenyl]-6H-pyrrolo[3,4-b]pyridin-6-yl}ethan-1-one;
    inhibitor CT1, bound form
    44719
    YWY
    CHEMBL5086429    		 1 C30 H32 F N5 O2 InChI=1S/C30H32FN5O2/c1-1
    8-28(35(4)34-33-18)22-16-
    25-23(15-24(22)31)27-26(1
    4-21(17-32-27)30(2,3)37)3
    6(25)29(19-8-6-5-7-9-19)2
    0-10-12-38-13-11-20/h5-9,
    14-17,20,29,37H,10-13H2,1
    -4H3/t29-/m1/s1;
    AIWLOFZSVQLGOB-GDLZYMKVSA-N    		 Cc1c(n(nn1)C)c2cc3c(cc2F)c4c(n3C(c5ccccc
    5)C6CCOCC6)cc(cn4)C(C)(C)O; Cn1nnc(C)c1c
    2cc3n([CH](C4CCOCC4)c5ccccc5)c6cc(cnc6c3
    cc2F)C(C)(C)O; Cc1c(n(nn1)C)c2cc3c(cc2F)
    c4c(n3[C@H](c5ccccc5)C6CCOCC6)cc(cn4)C(C
    )(C)O; Cc1nnn(C)c1c1cc2n(c3cc(cnc3c2cc1F
    )C(C)(C)O)C(C1CCOCC1)c1ccccc1; Cn1nnc(C)
    c1c2cc3n([C@@H](C4CCOCC4)c5ccccc5)c6cc(c
    nc6c3cc2F)C(C)(C)O    		 2-{(7P)-7-(1,4-dimethyl-1H-1,2,3-triazol-5-yl)-8-fluoro-5-[(S)-(oxan-4-yl)(phenyl)methyl]-5H-pyrido[3,2-b]indol-3-yl}propan-2-ol
    44720
    YWZ
    ZINC000584905721    		 2 C23 H27 F O8 S InChI=1S/C23H27FO8S/c1-2-
    11-27-12-13-28-14-15-29-1
    6-17-30-18-19-31-22-7-3-2
    0(4-8-22)21-5-9-23(10-6-2
    1)32-33(24,25)26/h1,3-10H
    ,11-19H2;
    LGGNGJGQVBUVOE-UHFFFAOYSA-N    		 O=S(=O)(Oc1ccc(cc1)c2ccc(OCCOCCOCCOCCOCC
    #C)cc2)F; C#CCOCCOCCOCCOCCOc1ccc(cc1)c2c
    cc(cc2)OS(=O)(=O)F; F[S](=O)(=O)Oc1ccc(c
    c1)c2ccc(OCCOCCOCCOCCOCC#C)cc2    		 4'-[(3,6,9,12-tetraoxapentadec-14-yn-1-yl)oxy][1,1'-biphenyl]-4-yl sulfurofluoridate
    44721
    YX0
    ZINC000058649594    		 3 C12 H19 N O7 InChI=1S/C12H19NO7/c1-5(1
    4)8-3-7(20-13-8)4-18-12-1
    1(17)10(16)9(15)6(2)19-12
    /h3,6,9-17H,4H2,1-2H3/b8-
    5+/t6-,9+,10+,11-,12+/m0/
    s1;
    DQRDRRBASDQFKR-AWJQDWPASA-N    		 C[C@@H]1O[C@@H](OCC2=C\C(NO2)=C(C)/O)[C@
    @H](O)[C@H](O)[C@@H]1O; CC1C(C(C(C(O1)OC
    C2=CC(=C(C)O)NO2)O)O)O; O(CC=1ONC(=C(\O)
    C)\C=1)C2OC(C(O)C(O)C2O)C; C[CH]1O[CH](O
    CC2=CC(NO2)=C(C)O)[CH](O)[CH](O)[CH]1O;
    C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)OCC2
    =C/C(=C(/C)\O)/NO2)O)O)O    		 [(3E)-3-(1-hydroxyethylidene)-2,3-dihydroisoxazol-5-yl]methyl alpha-L-fucopyranoside;
    [(3E)-3-(1-hydroxyethylidene)-2,3-dihydroisoxazol-5-yl]methyl 6-deoxy-alpha-L-galactopyranoside;
    [(3E)-3-(1-hydroxyethylidene)-2,3-dihydroisoxazol-5-yl]methyl alpha-L-fucoside;
    [(3E)-3-(1-hydroxyethylidene)-2,3-dihydroisoxazol-5-yl]methyl L-fucoside;
    [(3E)-3-(1-hydroxyethylidene)-2,3-dihydroisoxazol-5-yl]methyl fucoside
    44722
    YX1
    ZINC000058649729    		 2 C8 H17 N3 O7 InChI=1S/C8H17N3O7/c1-11(
    10-17)8(16)9-4-6(14)5(13)
    3(2-12)18-7(4)15/h3-7,10,
    12-15,17H,2H2,1H3,(H,9,16
    )/t3-,4-,5-,6-,7-/m1/s1;
    LUNQAAUVSFIVKD-NYMZXIIRSA-N    		 CN(NO)C(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@@
    H](O)[C@@H]1O; O=C(NC1C(O)C(O)C(OC1O)CO)
    N(NO)C; CN(C(=O)N[C@@H]1[C@H]([C@@H]([C@
    H](O[C@H]1O)CO)O)O)NO; CN(C(=O)NC1C(C(C(
    OC1O)CO)O)O)NO; CN(NO)C(=O)N[CH]1[CH](O)
    O[CH](CO)[CH](O)[CH]1O    		 2-deoxy-2-{[(2-hydroxy-1-methylhydrazino)carbonyl]amino}-beta-D-glucopyranose;
    2-deoxy-2-{[(2-hydroxy-1-methylhydrazino)carbonyl]amino}-beta-D-glucose;
    2-deoxy-2-{[(2-hydroxy-1-methylhydrazino)carbonyl]amino}-D-glucose;
    2-deoxy-2-{[(2-hydroxy-1-methylhydrazino)carbonyl]amino}-glucose
    44723
    YX2
    ZINC000000380718    		 2 C12 H12 N2 O3 InChI=1S/C12H12N2O3/c1-2-
    9(15)14-10-7-5-3-4-6-8(7)
    17-11(10)12(13)16/h3-6H,2
    H2,1H3,(H2,13,16)(H,14,15
    );
    HGKMUPQEYVFOFN-UHFFFAOYSA-N    		 CCC(=O)Nc1c2ccccc2oc1C(=O)N; CCC(=O)Nc1c
    (oc2ccccc12)C(N)=O; CCC(=O)Nc1c2ccccc2oc
    1C(N)=O    		 3-propanamido-1-benzofuran-2-carboxamide
    44724
    YX4
    CHEMBL5027930    		 3 C29 H30 F2 N6 O2 InChI=1S/C29H30F2N6O2/c1-
    16-26(36(4)35-34-16)18-14
    -22-24(33-15-18)19-7-8-20
    (29(2,3)38)23(31)28(19)37
    (22)27(17-9-12-39-13-10-1
    7)25-21(30)6-5-11-32-25/h
    5-8,11,14-15,17,27,38H,9-
    10,12-13H2,1-4H3/t27-/m0/
    s1;
    GJGSUFHIMBFZFP-MHZLTWQESA-N    		 Cc1c(n(nn1)C)c2cc3c(c4ccc(c(c4n3C(c5c(cc
    cn5)F)C6CCOCC6)F)C(C)(C)O)nc2; Cc1c(n(nn
    1)C)c2cc3c(c4ccc(c(c4n3[C@H](c5c(cccn5)F
    )C6CCOCC6)F)C(C)(C)O)nc2; Cn1nnc(C)c1c2c
    nc3c(c2)n([C@@H](C4CCOCC4)c5ncccc5F)c6c(
    F)c(ccc36)C(C)(C)O; Cn1nnc(C)c1c2cnc3c(c
    2)n([CH](C4CCOCC4)c5ncccc5F)c6c(F)c(ccc3
    6)C(C)(C)O; CC(C)(O)c1ccc2c(n(c3cc(cnc32
    )c2c(C)nnn2C)C(C2CCOCC2)c2ncccc2F)c1F    		 2-{3-(1,4-dimethyl-1H-1,2,3-triazol-5-yl)-6-fluoro-5-[(S)-(3-fluoropyridin-2-yl)(oxan-4-yl)methyl]-5H-pyrido[3,2-b]indol-7-yl}propan-2-ol
    44725
    YX5    		 1 C19 H22 N6 O3 S InChI=1S/C19H22N6O3S/c1-2
    -29(27,28)23-16-5-3-15(4-
    6-16)13-19(26)25-11-9-24(
    10-12-25)18-8-7-17(14-20)
    21-22-18/h3-8,23H,2,9-13H
    2,1H3;
    CQEJWUNDLXSYOU-UHFFFAOYSA-N    		 CC[S](=O)(=O)Nc1ccc(CC(=O)N2CCN(CC2)c3cc
    c(nn3)C#N)cc1; O=C(Cc1ccc(NS(=O)(=O)CC)c
    c1)N1CCN(CC1)c1ccc(C#N)nn1; CCS(=O)(=O)N
    c1ccc(cc1)CC(=O)N2CCN(CC2)c3ccc(nn3)C#N    		 N-(4-{2-[4-(6-cyanopyridazin-3-yl)piperazin-1-yl]-2-oxoethyl}phenyl)ethanesulfonamide
    44726
    YX6    		 5 C9 H11 N3 O2 S InChI=1S/C9H11N3O2S/c13-8
    -2-1-6(3-10-8)12-9(14)7-4
    -15-5-11-7/h4-6H,1-3H2,(H
    ,10,13)(H,12,14)/t6-/m1/s
    1;
    MTDCJLXPYPQTPX-ZCFIWIBFSA-N    		 c1c(ncs1)C(=O)NC2CCC(=O)NC2; c1c(ncs1)C(
    =O)N[C@@H]2CCC(=O)NC2; O=C1CC[CH](CN1)NC
    (=O)c2cscn2; O=C(NC1CCC(=O)NC1)c1cscn1;
    O=C1CC[C@H](CN1)NC(=O)c2cscn2    		 N-[(3R)-6-oxopiperidin-3-yl]-1,3-thiazole-4-carboxamide
    44727
    YX7    		 1 C9 H19 B N2 O4 InChI=1S/C9H19BN2O4/c1-2-
    3-4-5-9(14)12-7(10(15)16)
    6-8(11)13/h7,15-16H,2-6H2
    ,1H3,(H2,11,13)(H,12,14)/
    t7-/m1/s1;
    JFQHYAGISMLDGO-SSDOTTSWSA-N    		 CCCCCC(=O)N[CH](CC(N)=O)B(O)O; O=C(NC(CC
    (N)=O)B(O)O)CCCCC; CCCCCC(=O)N[C@H](CC(N
    )=O)B(O)O; B(C(CC(=O)N)NC(=O)CCCCC)(O)O;
    B([C@@H](CC(=O)N)NC(=O)CCCCC)(O)O    		 [(1S)-3-amino-1-(hexanoylamino)-3-oxopropyl]boronic acid
    44728
    YX9    		 1 C21 H29 F2 N5 O2 InChI=1S/C21H29F2N5O2/c22
    -21(23,16-8-4-3-5-9-16)18
    (29)13-11-17-12-14-20(30)
    28(17)15-7-2-1-6-10-19-24
    -26-27-25-19/h3-5,8-9,17-
    18,29H,1-2,6-7,10-15H2,(H
    ,24,25,26,27)/t17-,18+/m0
    /s1;
    ZFXWQALCLYEUAK-ZWKOTPCHSA-N    		 c1ccc(cc1)C([C@@H](CC[C@H]2CCC(=O)N2CCCC
    CCc3[nH]nnn3)O)(F)F; FC(F)(c1ccccc1)C(O)
    CCC1CCC(=O)N1CCCCCCc1nnn[NH]1; c1ccc(cc1
    )C(C(CCC2CCC(=O)N2CCCCCCc3[nH]nnn3)O)(F)
    F; O[C@H](CC[C@H]1CCC(=O)N1CCCCCCc2[nH]n
    nn2)C(F)(F)c3ccccc3; O[CH](CC[CH]1CCC(=O
    )N1CCCCCCc2[nH]nnn2)C(F)(F)c3ccccc3    		 (5S)-5-[(3R)-4,4-difluoro-3-hydroxy-4-phenylbutyl]-1-[6-(1H-tetrazol-5-yl)hexyl]pyrrolidin-2-one
    44729
    YXA    		 3 C15 H12 Br N O3 InChI=1S/C15H12BrNO3/c1-9
    -13(15(18)19)7-12(20-9)8-
    17-5-4-10-2-3-11(16)6-14(
    10)17/h2-7H,8H2,1H3,(H,18
    ,19);
    XCOVJISMCVGULK-UHFFFAOYSA-N    		 OC(=O)c1cc(Cn2ccc3ccc(Br)cc32)oc1C; Cc1o
    c(Cn2ccc3ccc(Br)cc23)cc1C(O)=O; Cc1c(cc(
    o1)Cn2ccc3c2cc(cc3)Br)C(=O)O    		 5-[(6-bromo-1H-indol-1-yl)methyl]-2-methylfuran-3-carboxylic acid
    44730
    YXB
    ZINC000015423548    		 4 C11 H14 N2 InChI=1S/C11H14N2/c1-2-12
    -8-9-4-3-5-11-10(9)6-7-13
    -11/h3-7,12-13H,2,8H2,1H3;
    HIBJZFFYONQAOO-UHFFFAOYSA-N    		 CCNCc1cccc2c1cc[nH]2; CCNCc1cccc2[NH]ccc
    12; CCNCc1cccc2[nH]ccc12    		 N-[(1H-indol-4-yl)methyl]ethanamine
    44731
    YXD    		 1 C23 H25 F3 N6 O2 InChI=1S/C23H25F3N6O2/c1-
    22(2,34)15-7-8-32(13-15)1
    6-9-19(20(27-11-16)23(24,
    25)26)30-21(33)18-6-4-5-1
    7(29-18)14-10-28-31(3)12-
    14/h4-6,9-12,15,34H,7-8,1
    3H2,1-3H3,(H,30,33)/t15-/
    m0/s1;
    VNRCXZCFCYFZQN-HNNXBMFYSA-N    		 Cn1cc(cn1)c2cccc(n2)C(=O)Nc3cc(cnc3C(F)(
    F)F)N4CC[CH](C4)C(C)(C)O; CC(C)([C@H]1CC
    N(C1)c2cc(c(nc2)C(F)(F)F)NC(=O)c3cccc(n3
    )c4cnn(c4)C)O; Cn1cc(cn1)c2cccc(n2)C(=O)
    Nc3cc(cnc3C(F)(F)F)N4CC[C@@H](C4)C(C)(C)
    O; Cn1cc(cn1)c1nc(ccc1)C(=O)Nc1cc(cnc1C(
    F)(F)F)N1CCC(C1)C(C)(C)O; CC(C)(C1CCN(C1
    )c2cc(c(nc2)C(F)(F)F)NC(=O)c3cccc(n3)c4c
    nn(c4)C)O    		 N-{5-[(3S)-3-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]-2-(trifluoromethyl)pyridin-3-yl}-6-(1-methyl-1H-pyrazol-4-yl)pyridine-2-carboxamide
    44732
    YXF    		 2 C12 H15 N3 InChI=1S/C12H15N3/c1-3-11
    -8-9(2)15(14-11)12-6-4-10
    (13)5-7-12/h4-8H,3,13H2,1
    -2H3;
    IFKTZSUEBRONFH-UHFFFAOYSA-N    		 CCc1cc(n(n1)c2ccc(cc2)N)C; CCc1cc(C)n(n1
    )c2ccc(N)cc2; Nc1ccc(cc1)n1nc(cc1C)CC    		 4-(3-ethyl-5-methyl-1H-pyrazol-1-yl)aniline
    44733
    YXG
    CHEMBL4112929
    DB16233    		 1 C28 H23 Cl2 F2 N9 O2 InChI=1S/C28H23Cl2F2N9O2/
    c1-15-3-2-4-23(20-9-16(7-
    8-33-20)26-21(36-27(15)43
    )12-35-41(26)28(31)32)39-
    14-34-19(11-25(39)42)18-1
    0-17(29)5-6-22(18)40-13-2
    4(30)37-38-40/h5-15,23,28
    H,2-4H2,1H3,(H,36,43)/t15
    -,23+/m1/s1;
    FSWFYCYPTDLKON-CMJOXMDJSA-N    		 C[C@@H]1CCC[C@H](N2C=NC(=CC2=O)c3cc(Cl)c
    cc3n4cc(Cl)nn4)c5cc(ccn5)c6n(ncc6NC1=O)C
    (F)F; CC1CCCC(c2cc(ccn2)-c3c(cnn3C(F)F)N
    C1=O)N4C=NC(=CC4=O)c5cc(ccc5n6cc(nn6)Cl)
    Cl; C[C@@H]1CCC[C@@H](c2cc(ccn2)-c3c(cnn
    3C(F)F)NC1=O)N4C=NC(=CC4=O)c5cc(ccc5n6cc
    (nn6)Cl)Cl; Clc1cn(nn1)c1ccc(Cl)cc1C=1N=
    CN(C(=O)C=1)C1CCCC(C)C(=O)Nc2cnn(C(F)F)c
    2c2cc1ncc2; C[CH]1CCC[CH](N2C=NC(=CC2=O)
    c3cc(Cl)ccc3n4cc(Cl)nn4)c5cc(ccn5)c6n(nc
    c6NC1=O)C(F)F    		 Milvexian;
    BMS-986177;
    (6R,10S)-10-{4-[5-chloro-2-(4-chloro-1H-1,2,3-triazol-1-yl)phenyl]-6-oxopyrimidin-1(6H)-yl}-1-(difluoromethyl)-6-methyl-1,4,7,8,9,10-hexahydro-15,11-(metheno)pyrazolo[4,3-b][1,7]diazacyclotetradecin-5(6H)-one
    44734
    YXH
    CHEMBL303714
    ZINC000000119677    		 2 C8 H9 N3 InChI=1S/C8H9N3/c9-5-8-10
    -6-3-1-2-4-7(6)11-8/h1-4H
    ,5,9H2,(H,10,11);
    UCOSRTUSVXHIMK-UHFFFAOYSA-N    		 c1ccc2c(c1)[nH]c(n2)CN; NCc1[nH]c2ccccc2
    n1; NCc1nc2ccccc2[NH]1    		 1-(1H-benzimidazol-2-yl)methanamine
    44735
    YXJ    		 2 C21 H28 N6 O InChI=1S/C21H28N6O/c22-20
    (28)19-21(26-18(14-24-19)
    27-12-2-1-3-13-27)25-17-6
    -4-15(5-7-17)16-8-10-23-1
    1-9-16/h4-7,14,16,23H,1-3
    ,8-13H2,(H2,22,28)(H,25,2
    6);
    VGSQWWPMYSJONU-UHFFFAOYSA-N    		 c1cc(ccc1C2CCNCC2)Nc3c(ncc(n3)N4CCCCC4)C
    (=O)N; NC(=O)c1ncc(nc1Nc1ccc(cc1)C1CCNCC
    1)N1CCCCC1; NC(=O)c1ncc(nc1Nc2ccc(cc2)C3
    CCNCC3)N4CCCCC4    		 5-(piperidin-1-yl)-3-[4-(piperidin-4-yl)anilino]pyrazine-2-carboxamide
    44736
    YXK
    ZINC000057218564    		 4 C7 H6 F3 N3 InChI=1S/C7H6F3N3/c8-7(9,
    10)5-13-4-3-12-6(13)1-2-1
    1/h3-4H,1,5H2;
    WWHCIFNAXSSZJE-UHFFFAOYSA-N    		 FC(F)(F)Cn1ccnc1CC#N; c1cn(c(n1)CC#N)CC(
    F)(F)F    		 [1-(2,2,2-trifluoroethyl)-1H-imidazol-2-yl]acetonitrile
    44737
    YXM    		 0 C32 H35 N2 O5 P InChI=1S/C32H35N2O5P/c35-
    24-30(32(37)25-19-21-26(2
    2-20-25)34(38)39)33-31(36
    )18-10-11-23-40(27-12-4-1
    -5-13-27,28-14-6-2-7-15-2
    8)29-16-8-3-9-17-29/h1-9,
    12-17,19-22,30,32,35,37,4
    0H,10-11,18,23-24H2,(H,33
    ,36)/t30-,32-/m1/s1;
    QTBIPHCDEMVXOU-XLJNKUFUSA-N    		 OC[CH](NC(=O)CCCC[PH](c1ccccc1)(c2ccccc2
    )c3ccccc3)[CH](O)c4ccc(cc4)[N+]([O-])=O;
    c1ccc(cc1)P(CCCCC(=O)N[C@H](CO)[C@@H](c
    2ccc(cc2)[N+](=O)[O-])O)(c3ccccc3)c4cccc
    c4; [O-][N+](=O)c1ccc(cc1)C(O)C(CO)NC(=O
    )CCCCP(c1ccccc1)(c1ccccc1)c1ccccc1; c1cc
    c(cc1)P(CCCCC(=O)NC(CO)C(c2ccc(cc2)[N+](
    =O)[O-])O)(c3ccccc3)c4ccccc4; OC[C@@H](N
    C(=O)CCCC[PH](c1ccccc1)(c2ccccc2)c3ccccc
    3)[C@H](O)c4ccc(cc4)[N+]([O-])=O    		 N-[(1R,2R)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]-5-(triphenyl-lambda~5~-phosphanyl)pentanamide
    44738
    YXN
    ZINC000039100725    		 2 C12 H15 N3 InChI=1S/C12H15N3/c1-3-11
    -8-9(2)14-15(11)12-6-4-10
    (13)5-7-12/h4-8H,3,13H2,1
    -2H3;
    LAVBGRFHIWCGIQ-UHFFFAOYSA-N    		 CCc1cc(nn1c2ccc(cc2)N)C; Nc1ccc(cc1)n1nc
    (C)cc1CC; CCc1cc(C)nn1c2ccc(N)cc2    		 4-(5-ethyl-3-methyl-1H-pyrazol-1-yl)aniline
    44739
    YXO
    ZINC000223661628    		 1 C9 H8 F2 N2 InChI=1S/C9H8F2N2/c10-9(1
    1)13-4-3-6-5-7(12)1-2-8(6
    )13/h1-5,9H,12H2;
    MTRDMFDHRBOAGV-UHFFFAOYSA-N    		 FC(F)n1ccc2cc(N)ccc21; Nc1ccc2n(ccc2c1)C
    (F)F; c1cc2c(ccn2C(F)F)cc1N    		 1-(difluoromethyl)-1H-indol-5-amine
    44740
    YXP
    CHEMBL2263549
    ZINC000012564378    		 6 C13 H11 N O5 S InChI=1S/C13H11NO5S/c1-19
    -9-4-2-8(3-5-9)6-10-12(17
    )14(7-11(15)16)13(18)20-1
    0/h2-6H,7H2,1H3,(H,15,16)
    /b10-6-;
    VMHLNIJHJPIPKG-POHAHGRESA-N    		 COc1ccc(cc1)C=C2C(=O)N(C(=O)S2)CC(=O)O;
    COc1ccc(cc1)/C=C\2/C(=O)N(C(=O)S2)CC(=O)
    O; COc1ccc(cc1)C=C2SC(=O)N(CC(O)=O)C2=O;
    COc1ccc(cc1)/C=C/2SC(=O)N(CC(O)=O)C/2=O
    ; OC(=O)CN1C(=O)C(=C/c2ccc(OC)cc2)/SC1=O    		 {(5Z)-5-[(4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl}acetic acid
    44741
    YXR    		 7 C24 H40 N7 O20 P3 S2 InChI=1S/C24H40N7O20P3S2/
    c1-12(56(44,45)46)23(36)5
    5-7-6-26-14(32)4-5-27-21(
    35)18(34)24(2,3)9-48-54(4
    2,43)51-53(40,41)47-8-13-
    17(50-52(37,38)39)16(33)2
    2(49-13)31-11-30-15-19(25
    )28-10-29-20(15)31/h10-13
    ,16-18,22,33-34H,4-9H2,1-
    3H3,(H,26,32)(H,27,35)(H,
    40,41)(H,42,43)(H2,25,28,
    29)(H2,37,38,39)(H,44,45,
    46)/t12-,13-,16-,17-,18+,
    22-/m1/s1;
    GJGCZNMXHKQRSE-AGCMQPJKSA-N    		 CC(C(=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)S(=O)(=O)O; OP(OC1C(OC(C
    1O)n2cnc3c2ncnc3N)COP(OP(OCC(C)(C)C(O)C(
    =O)NCCC(=O)NCCSC(=O)C(C)S(O)(=O)=O)(O)=O
    )(O)=O)(O)=O; C[C@H](C(=O)SCCNC(=O)CCNC(
    =O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C
    @@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3
    N)O)OP(=O)(O)O)O)S(=O)(=O)O; C[C@H](C(=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)[S](
    O)(=O)=O; C[CH](C(=O)SCCNC(=O)CCNC(=O)[C
    H](O)C(C)(C)CO[P](O)(=O)O[P](O)(=O)OC[CH
    ]1O[CH]([CH](O)[CH]1O[P](O)(O)=O)n2cnc3c
    (N)ncnc23)[S](O)(=O)=O    		 (2R)-sulfonatepropionyl-CoA;
    (2~{R})-1-[2-[3-[[(2~{R})-4-[[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-4-oxidanyl-3-phosphonooxy-oxolan-2-yl]me thoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxy-3,3-dimethyl-2-oxidanyl-butanoyl]amino]propanoylamino]ethylsulfany l]-1-oxidanylidene-propane-2-sulfonic acid
    44742
    YXS    		 7 C24 H40 N7 O20 P3 S2 InChI=1S/C24H40N7O20P3S2/
    c1-12(56(44,45)46)23(36)5
    5-7-6-26-14(32)4-5-27-21(
    35)18(34)24(2,3)9-48-54(4
    2,43)51-53(40,41)47-8-13-
    17(50-52(37,38)39)16(33)2
    2(49-13)31-11-30-15-19(25
    )28-10-29-20(15)31/h10-13
    ,16-18,22,33-34H,4-9H2,1-
    3H3,(H,26,32)(H,27,35)(H,
    40,41)(H,42,43)(H2,25,28,
    29)(H2,37,38,39)(H,44,45,
    46)/t12-,13+,16+,17+,18-,
    22+/m0/s1;
    GJGCZNMXHKQRSE-IBNUZSNCSA-N    		 CC(C(=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)S(=O)(=O)O; C[C@@H](C(=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)[S](
    O)(=O)=O; O=P(OC1C(OC(C1O)n2cnc3c2ncnc3N
    )COP(OP(OCC(C)(C)C(O)C(=O)NCCC(=O)NCCSC(
    =O)C(S(O)(=O)=O)C)(O)=O)(O)=O)(O)O; C[C@
    @H](C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)
    COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H](
    [C@@H](O1)n2cnc3c2ncnc3N)O)OP(=O)(O)O)O)
    S(=O)(=O)O; C[CH](C(=O)SCCNC(=O)CCNC(=O)
    [CH](O)C(C)(C)CO[P](O)(=O)O[P](O)(=O)OC[
    CH]1O[CH]([CH](O)[CH]1O[P](O)(O)=O)n2cnc
    3c(N)ncnc23)[S](O)(=O)=O    		 (2S)-sulfonatepropionyl-CoA;
    (2~{S})-1-[2-[3-[[(2~{R})-4-[[[(2~{R},3~{S},4~{R},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]ethylsulfanyl]-1-oxidanylidene-propane-2-sulfonic acid
    44743
    YXT
    CHEMBL2364626
    DB11787
    ZINC000034630490    		 1 C24 H29 F N6 InChI=1S/C24H29FN6/c1-23(
    2,3)13-31-20-17(28-22(31)
    26)12-11-16(27-20)19-18(1
    4-7-9-15(25)10-8-14)29-21
    (30-19)24(4,5)6/h7-12H,13
    H2,1-6H3,(H2,26,28)(H,29,
    30);
    XPPBBJCBDOEXDN-UHFFFAOYSA-N    		 CC(C)(C)Cn1c2c(ccc(n2)c3c(nc([nH]3)C(C)(
    C)C)c4ccc(cc4)F)nc1N; Fc1ccc(cc1)c1nc([N
    H]c1c1ccc2nc(N)n(CC(C)(C)C)c2n1)C(C)(C)C
    ; CC(C)(C)Cn1c(N)nc2ccc(nc12)c3[nH]c(nc3
    c4ccc(F)cc4)C(C)(C)C    		 ralimetinib;
    (5P)-5-[2-tert-butyl-4-(4-fluorophenyl)-1H-imidazol-5-yl]-3-(2,2-dimethylpropyl)-3H-imidazo[4,5-b]pyridin-2-amine
    44744
    YXU
    ZINC000008700518    		 3 C8 H8 N2 O InChI=1S/C8H8N2O/c1-11-8-
    3-2-6-7(10-8)4-5-9-6/h2-5
    ,9H,1H3;
    WTIFEVSWZUSXQL-UHFFFAOYSA-N    		 COc1ccc2c(n1)cc[nH]2; COc1ccc2[nH]ccc2n1
    ; COc1ccc2[NH]ccc2n1    		 5-methoxy-1H-pyrrolo[3,2-b]pyridine
    44745
    YXW    		 3 C21 H23 F2 N O4 InChI=1S/C21H23F2NO4/c22-
    16-3-1-2-4-19(16)28-12-14
    -7-9-21(27,10-8-14)13-24-
    20(26)15-5-6-18(25)17(23)
    11-15/h1-6,11,14,25,27H,7
    -10,12-13H2,(H,24,26)/t14
    -,21-;
    GPSLYTIDVZDODP-HNSKJHPRSA-N    		 Oc1ccc(cc1F)C(=O)NC[C]2(O)CC[CH](CC2)COc
    3ccccc3F; c1ccc(c(c1)OCC2CCC(CC2)(CNC(=O
    )c3ccc(c(c3)F)O)O)F; Oc1ccc(cc1F)C(=O)NC
    [C@@]2(O)CC[C@H](CC2)COc3ccccc3F; OC1(CN
    C(=O)c2ccc(O)c(F)c2)CCC(CC1)COc1ccccc1F    		 3-fluoro-N-({(1r,4r)-4-[(2-fluorophenoxy)methyl]-1-hydroxycyclohexyl}methyl)-4-hydroxybenzamide
    44746
    YXX    		 1 C19 H22 Cl N4 O2 Ru InChI=1S/C19H22N4O2.ClH.R
    u/c24-18-10-11-19(25)23(1
    8)15-7-1-6-14-22(16-8-2-4
    -12-20-16)17-9-3-5-13-21-
    17;;/h2-5,8-9,12-13H,1,6-
    7,10-11,14-15H2;1H;/q;;+1
    /p-1;
    LYRJXCXFYIQAEL-UHFFFAOYSA-M    		 O=C1N(C(=O)CC1)CCCCCN3c2n(cccc2)[Ru](Cl)
    n4c3cccc4; C1CC(=O)N(C1=O)CCCCCN2C3=[N](
    C=CC=C3)[Ru]([N]4=CC=CC=C42)Cl; Cl[Ru]|1
    |n2ccccc2N(CCCCCN3C(=O)CCC3=O)c4ccccn|14    		 chloro(1-{5-[di(pyridin-2-yl-kappaN)amino]pentyl}pyrrolidine-2,5-dione)ruthenium
    44747
    YXY
    ZINC000040186597    		 1 C7 H11 F2 N O InChI=1S/C7H11F2NO/c8-7(9
    )3-1-5(2-4-7)6(10)11/h5H,
    1-4H2,(H2,10,11);
    JKPXYSGFTYLPTJ-UHFFFAOYSA-N    		 NC(=O)C1CCC(F)(F)CC1; C1CC(CCC1C(=O)N)(F
    )F; FC1(F)CCC(CC1)C(N)=O    		 4,4-difluorocyclohexane-1-carboxamide
    44748
    YXZ    		 1 C15 H20 Cl N4 Ru InChI=1S/C15H20N4.ClH.Ru/
    c16-10-4-1-7-13-19(14-8-2
    -5-11-17-14)15-9-3-6-12-1
    8-15;;/h2-3,5-6,8-9,11-12
    H,1,4,7,10,13,16H2;1H;/q;
    ;+1/p-1;
    IIQHAXSUPAXJMA-UHFFFAOYSA-M    		 C1=CC=[N]2C(=C1)N(C3=[N]([Ru]2Cl)C=CC=C3
    )CCCCCN; NCCCCCN1c2ccccn2|[Ru](Cl)|n3ccc
    cc13; Cl[Ru]3n1ccccc1N(c2n3cccc2)CCCCCN    		 chloro[N,N-di(pyridin-2-yl-kappaN)pentane-1,5-diamine]ruthenium
    44749
    YY1
    CHEMBL1935505
    ZINC000005764944    		 1 C3 H5 N3 S InChI=1S/C3H5N3S/c1-2-4-3
    (7)6-5-2/h1H3,(H2,4,5,6,7
    );
    OUZCWDMJTKYHCA-UHFFFAOYSA-N    		 Cc1[nH]c(S)nn1; Sc1nnc(n1)C; Cc1[nH]c(nn
    1)S    		 5-methyl-4H-1,2,4-triazole-3-thiol
    44750
    YY2    		 1 C14 H21 Cl N2 O3 InChI=1S/C14H21ClN2O3/c1-
    14(2,3)17-12(18)8-20-13-1
    0(15)5-9(7-16)6-11(13)19-
    4/h5-6H,7-8,16H2,1-4H3,(H
    ,17,18);
    HEOFBSUCMHLHRB-UHFFFAOYSA-N    		 COc1cc(CN)cc(Cl)c1OCC(=O)NC(C)(C)C; CC(C
    )(C)NC(=O)COc1c(cc(cc1Cl)CN)OC; Clc1cc(c
    c(OC)c1OCC(=O)NC(C)(C)C)CN    		 2-[4-(aminomethyl)-2-chloro-6-methoxyphenoxy]-N-tert-butylacetamide
    44751
    YY3
    CHEMBL3353410
    DB09330
    ZINC000098023177    		 20 C28 H33 N7 O2 InChI=1S/C28H33N7O2/c1-7-
    27(36)30-22-16-23(26(37-6
    )17-25(22)34(4)15-14-33(2
    )3)32-28-29-13-12-21(31-2
    8)20-18-35(5)24-11-9-8-10
    -19(20)24/h7-13,16-18H,1,
    14-15H2,2-6H3,(H,30,36)(H
    ,29,31,32);
    DUYJMQONPNNFPI-UHFFFAOYSA-N    		 Cn1cc(c2c1cccc2)c3ccnc(n3)Nc4cc(c(cc4OC)
    N(C)CCN(C)C)NC(=O)C=C; CN(CCN(c1cc(c(cc1
    NC(\C=C)=O)Nc2nc(ccn2)c3cn(c4c3cccc4)C)O
    C)C)C; COc1cc(N(C)CCN(C)C)c(NC(=O)C=C)cc
    1Nc2nccc(n2)c3cn(C)c4ccccc34    		 N-(2-{[2-(dimethylamino)ethyl](methyl)amino}-4-methoxy-5-{[4-(1-methyl-1H-indol-3-yl)pyrimidin-2-yl]amino}phenyl)prop-2-enamide;
    Osimertinib;
    AZD 9291
    44752
    YY4    		 2 C30 H33 Cl2 N7 O4 InChI=1S/C30H33Cl2N7O4/c1
    -36(2)13-8-11-24(40)37-14
    -12-21(18-37)39-28-19(16-
    33-29(35-28)34-20-9-6-5-7
    -10-20)17-38(30(39)41)27-
    25(31)22(42-3)15-23(43-4)
    26(27)32/h5-11,15-16,21H,
    12-14,17-18H2,1-4H3,(H,33
    ,34,35)/b11-8+/t21-/m0/s1;
    PBXZRBBBLQGCRI-MAIVGLDJSA-N    		 CN(C)CC=CC(=O)N1CCC(C1)N2c3c(cnc(n3)Nc4c
    cccc4)CN(C2=O)c5c(c(cc(c5Cl)OC)OC)Cl; CN
    (C)C/C=C/C(=O)N1CC[C@@H](C1)N2c3c(cnc(n3
    )Nc4ccccc4)CN(C2=O)c5c(c(cc(c5Cl)OC)OC)C
    l; COc1c(Cl)c(c(c(c1)OC)Cl)N2C(N(c4c(C2)
    cnc(Nc3ccccc3)n4)C5CCN(C5)C([C@H]=CCN(C)
    C)=O)=O; COc1cc(OC)c(Cl)c(N2Cc3cnc(Nc4cc
    ccc4)nc3N([CH]5CCN(C5)C(=O)C=CCN(C)C)C2=
    O)c1Cl; COc1cc(OC)c(Cl)c(N2Cc3cnc(Nc4ccc
    cc4)nc3N([C@H]5CCN(C5)C(=O)/C=C/CN(C)C)C
    2=O)c1Cl    		 3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-{(3S)-1-[(2E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl}-7-(phenylamino)-3,4-dihydropyrimido[4,5-d]pyrimidin-2(1H)-one
    44753
    YY5    		 2 C27 H35 Cl2 N7 O4 InChI=1S/C27H35Cl2N7O4/c1
    -16(2)31-26-30-13-17-14-3
    5(24-22(28)19(39-5)12-20(
    40-6)23(24)29)27(38)36(25
    (17)32-26)18-9-11-34(15-1
    8)21(37)8-7-10-33(3)4/h7-
    8,12-13,16,18H,9-11,14-15
    H2,1-6H3,(H,30,31,32)/b8-
    7+/t18-/m0/s1;
    YDGYWUOFQSHNPV-DVBCCOPCSA-N    		 COc1cc(OC)c(Cl)c(N2Cc3cnc(NC(C)C)nc3N([C
    @H]4CCN(C4)C(=O)/C=C/CN(C)C)C2=O)c1Cl; C
    C(C)Nc1ncc2c(n1)N(C(=O)N(C2)c3c(c(cc(c3C
    l)OC)OC)Cl)C4CCN(C4)C(=O)C=CCN(C)C; COc1
    cc(OC)c(Cl)c(c1Cl)N2C(N(c3c(C2)cnc(NC(C)
    C)n3)C4CCN(C4)C([C@H]=CCN(C)C)=O)=O; CC(
    C)Nc1ncc2c(n1)N(C(=O)N(C2)c3c(c(cc(c3Cl)
    OC)OC)Cl)[C@H]4CCN(C4)C(=O)/C=C/CN(C)C;
    COc1cc(OC)c(Cl)c(N2Cc3cnc(NC(C)C)nc3N([C
    H]4CCN(C4)C(=O)C=CCN(C)C)C2=O)c1Cl    		 3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-{(3S)-1-[(2E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl}-7-[(propan-2-yl)amino]-3,4-dihydropyrimido[4,5-d]pyrimidin-2(1H)-one
    44754
    YY6    		 2 C30 H39 Cl2 N7 O4 InChI=1S/C30H39Cl2N7O4/c1
    -36(2)13-8-11-24(40)37-14
    -12-21(18-37)39-28-19(16-
    33-29(35-28)34-20-9-6-5-7
    -10-20)17-38(30(39)41)27-
    25(31)22(42-3)15-23(43-4)
    26(27)32/h8,11,15-16,20-2
    1H,5-7,9-10,12-14,17-18H2
    ,1-4H3,(H,33,34,35)/b11-8
    +/t21-/m0/s1;
    DAHHYLCBKDFNAT-MAIVGLDJSA-N    		 COc1cc(OC)c(Cl)c(c1Cl)N4Cc3cnc(NC2CCCCC2
    )nc3N(C4=O)C5CCN(C5)C([C@H]=CCN(C)C)=O;
    CN(C)CC=CC(=O)N1CCC(C1)N2c3c(cnc(n3)NC4C
    CCCC4)CN(C2=O)c5c(c(cc(c5Cl)OC)OC)Cl; CO
    c1cc(OC)c(Cl)c(N2Cc3cnc(NC4CCCCC4)nc3N([
    C@H]5CCN(C5)C(=O)/C=C/CN(C)C)C2=O)c1Cl;
    CN(C)C/C=C/C(=O)N1CC[C@@H](C1)N2c3c(cnc(
    n3)NC4CCCCC4)CN(C2=O)c5c(c(cc(c5Cl)OC)OC
    )Cl; COc1cc(OC)c(Cl)c(N2Cc3cnc(NC4CCCCC4
    )nc3N([CH]5CCN(C5)C(=O)C=CCN(C)C)C2=O)c1
    Cl    		 7-(cyclohexylamino)-3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-{(3S)-1-[(2E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl}-3,4-dihydropyrimido[4,5-d]pyrimidin-2(1H)-one
    44755
    YY7
    CHEMBL4061908    		 2 C25 H31 Cl2 N7 O4 InChI=1S/C25H31Cl2N7O4/c1
    -28-24-29-12-15-13-33(22-
    20(26)17(37-4)11-18(38-5)
    21(22)27)25(36)34(23(15)3
    0-24)16-8-10-32(14-16)19(
    35)7-6-9-31(2)3/h6-7,11-1
    2,16H,8-10,13-14H2,1-5H3,
    (H,28,29,30)/b7-6+/t16-/m
    0/s1;
    QMKPEUWZSPDYPV-MOEXGYKKSA-N    		 CNc1ncc2c(n1)N(C(=O)N(C2)c3c(c(cc(c3Cl)O
    C)OC)Cl)[C@H]4CCN(C4)C(=O)/C=C/CN(C)C; C
    Nc1ncc2c(n1)N(C(=O)N(C2)c3c(c(cc(c3Cl)OC
    )OC)Cl)C4CCN(C4)C(=O)C=CCN(C)C; CNc1ncc2
    CN(C(=O)N([C@H]3CCN(C3)C(=O)/C=C/CN(C)C)
    c2n1)c4c(Cl)c(OC)cc(OC)c4Cl; CNc1ncc2CN(
    C(=O)N([CH]3CCN(C3)C(=O)C=CCN(C)C)c2n1)c
    4c(Cl)c(OC)cc(OC)c4Cl; COc1c(Cl)c(c(c(c1
    )OC)Cl)N2C(N(c3c(C2)cnc(NC)n3)C4CCN(C4)C
    ([C@H]=CCN(C)C)=O)=O    		 3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-{(3S)-1-[(2E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl}-7-(methylamino)-3,4-dihydropyrimido[4,5-d]pyrimidin-2(1H)-one
    44756
    YY9    		 2 C31 H35 Cl2 N7 O4 InChI=1S/C31H35Cl2N7O4/c1
    -37(2)14-8-11-25(41)38-15
    -12-22(13-16-38)40-29-20(
    18-34-30(36-29)35-21-9-6-
    5-7-10-21)19-39(31(40)42)
    28-26(32)23(43-3)17-24(44
    -4)27(28)33/h5-11,17-18,2
    2H,12-16,19H2,1-4H3,(H,34
    ,35,36);
    YHIGPAIFBVOPKV-UHFFFAOYSA-N    		 CN(C)C/C=C/C(=O)N1CCC(CC1)N2c3c(cnc(n3)N
    c4ccccc4)CN(C2=O)c5c(c(cc(c5Cl)OC)OC)Cl;
    COc1cc(OC)c(Cl)c(N2Cc3cnc(Nc4ccccc4)nc3
    N(C5CCN(CC5)C(=O)C=CCN(C)C)C2=O)c1Cl; CN
    (C)CC=CC(=O)N1CCC(CC1)N2c3c(cnc(n3)Nc4cc
    ccc4)CN(C2=O)c5c(c(cc(c5Cl)OC)OC)Cl; COc
    1cc(OC)c(Cl)c(N2Cc3cnc(Nc4ccccc4)nc3N(C5
    CCN(CC5)C(=O)\C=C/CN(C)C)C2=O)c1Cl; COc1
    c(c(c(c(c1)OC)Cl)N2C(N(c4c(C2)cnc(Nc3ccc
    cc3)n4)C5CCN(CC5)C(=O)C=[C@H]CN(C)C)=O)C
    l    		 3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-{1-[4-(dimethylamino)but-2-enoyl]piperidin-4-yl}-7-(phenylamino)-3,4-dihydropyrimido[4,5-d]pyrimidin-2(1H)-one
    44757
    YYA
    ZINC000064746711    		 0 C11 H19 N O3 InChI=1S/C11H19NO3/c1-4-5
    -6-7-8(2)10(13)9(12-3)11(
    14)15/h4-6,8-10,12-13H,1,
    7H2,2-3H3,(H,14,15)/b6-5-
    /t8-,9+,10-/m1/s1;
    NEXZFPQXALQHRJ-YVAZZEHLSA-N    		 CN[C@@H]([C@H](O)[C@H](C)C\C=C/C=C)C(O)=
    O; O=C(O)C(NC)C(O)C(C\C=C/C=C)C; CC(CC=C
    C=C)C(C(C(=O)O)NC)O; C[C@H](C/C=C\C=C)[C
    @H]([C@@H](C(=O)O)NC)O; CN[CH]([CH](O)[C
    H](C)CC=CC=C)C(O)=O    		 2,4,5-trideoxy-2-(methylamino)-4-[(2Z)-penta-2,4-dien-1-yl]-L-xylonic acid
    44758
    YYB    		 1 C7 H14 O11 S2 InChI=1S/C7H14O11S2/c1-15
    -7-5(18-20(12,13)14)2-16-
    4(6(7)8)3-17-19(9,10)11/h
    4-8H,2-3H2,1H3,(H,9,10,11
    )(H,12,13,14)/t4-,5+,6-,7
    -/m1/s1;
    DOMPCHKEFBEVFB-XZBKPIIZSA-N    		 CO[C@@H]1[C@H](CO[C@@H]([C@H]1O)COS(=O)(
    =O)O)OS(=O)(=O)O; COC1C(COC(C1O)COS(=O)(
    =O)O)OS(=O)(=O)O; O=S(=O)(O)OCC1OCC(OS(=
    O)(=O)O)C(OC)C1O; CO[C@H]1[C@H](O)[C@@H]
    (CO[S](O)(=O)=O)OC[C@@H]1O[S](O)(=O)=O;
    CO[CH]1[CH](O)[CH](CO[S](O)(=O)=O)OC[CH]
    1O[S](O)(=O)=O    		 1,5-anhydro-3-O-methyl-2,6-di-O-sulfo-D-glucitol
    44759
    YYC
    CHEMBL1611405    		 8 C22 H21 N O6 S2 InChI=1S/C22H21NO6S2/c1-1
    4-4-10-19(11-5-14)30(26,2
    7)20-12-15(2)13-21(16(20)
    3)31(28,29)23-18-8-6-17(7
    -9-18)22(24)25/h4-13,23H,
    1-3H3,(H,24,25);
    VUONIWZYCHRGQL-UHFFFAOYSA-N    		 Cc1c(cc(C)cc1S(=O)(=O)Nc1ccc(cc1)C(=O)O)
    S(=O)(=O)c1ccc(C)cc1; Cc1ccc(cc1)S(=O)(=
    O)c2cc(cc(c2C)S(=O)(=O)Nc3ccc(cc3)C(=O)O
    )C; Cc1ccc(cc1)[S](=O)(=O)c2cc(C)cc(c2C)
    [S](=O)(=O)Nc3ccc(cc3)C(O)=O    		 4-{[2,5-dimethyl-3-(4-methylbenzene-1-sulfonyl)benzene-1-sulfonyl]amino}benzoic acid
    44760
    YYD
    ZINC000015020153    		 1 C6 H13 N O5 InChI=1S/C6H13NO5/c7-1-2-
    3(8)4(9)5(10)6(11)12-2/h2
    -6,8-11H,1,7H2/t2-,3-,4+,
    5-,6+/m1/s1;
    FXVPOMKTIZKCTJ-DVKNGEFBSA-N    		 NC[CH]1O[CH](O)[CH](O)[CH](O)[CH]1O; OC1
    C(O)C(OC(O)C1O)CN; C(C1C(C(C(C(O1)O)O)O)
    O)N; C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O
    1)O)O)O)O)N; NC[C@H]1O[C@H](O)[C@H](O)[C
    @@H](O)[C@@H]1O    		 6-amino-6-deoxy-alpha-D-glucopyranose
    44761
    YYG
    ZINC000058661278    		 0 C21 H29 N6 O12 P InChI=1S/C21H29N6O12P/c1-
    9-11(6-5-10(19(31)36-3)24
    -21(32)37-4)27-17(30)13-1
    6(25(2)20(27)23-9)26(8-22
    -13)18-15(29)14(28)12(39-
    18)7-38-40(33,34)35/h8,10
    ,12,14-15,18,28-29H,5-7H2
    ,1-4H3,(H,24,32)(H2,33,34
    ,35)/t10-,12+,14+,15+,18+
    /m0/s1;
    WOMRPCAFQVCGCI-QHOAOGIMSA-N    		 COC(=O)N[CH](CCc1n2C(=O)c3ncn([CH]4O[CH]
    (CO[P](O)(O)=O)[CH](O)[CH]4O)c3N(C)c2nc1
    C)C(=O)OC; Cc1c(n2c(n1)N(c3c(ncn3[C@H]4[
    C@@H]([C@@H]([C@H](O4)COP(=O)(O)O)O)O)C2
    =O)C)CC[C@@H](C(=O)OC)NC(=O)OC; Cc1c(n2c
    (n1)N(c3c(ncn3C4C(C(C(O4)COP(=O)(O)O)O)O
    )C2=O)C)CCC(C(=O)OC)NC(=O)OC; COC(=O)N[C
    @@H](CCc1n2C(=O)c3ncn([C@@H]4O[C@H](CO[P
    ](O)(O)=O)[C@@H](O)[C@H]4O)c3N(C)c2nc1C)
    C(=O)OC; O=C(OC)C(NC(=O)OC)CCc3c(nc4N(c1
    c(ncn1C2OC(C(O)C2O)COP(=O)(O)O)C(=O)n34)
    C)C    		 4-(3-[5-O-PHOSPHONORIBOFURANOSYL]-4,6-DIMETHYL-8-OXO-4,8-DIHYDRO-3H-1,3,4,5,7A-PENTAAZA-S-INDACEN-YLAMINO-BUTYRIC ACID METHYL ESTER;
    MODIFIED GUANOSINE-5'-PHOSPHATE
    44762
    YYH    		 2 C7 H14 O6 InChI=1S/C7H14O6/c1-2(8)6
    -4(10)3(9)5(11)7(12)13-6/
    h2-12H,1H3/t2-,3-,4-,5-,6
    +,7-/m0/s1;
    PZODEECXPHBZCU-QQABCQGCSA-N    		 C[C@@H]([C@@H]1[C@H]([C@@H]([C@@H]([C@H]
    (O1)O)O)O)O)O; C[CH](O)[CH]1O[CH](O)[CH]
    (O)[CH](O)[CH]1O; C[C@H](O)[C@H]1O[C@H](
    O)[C@@H](O)[C@@H](O)[C@@H]1O; OC1C(O)C(O
    C(O)C1O)C(O)C; CC(C1C(C(C(C(O1)O)O)O)O)O    		 7-deoxy-L-glycero-alpha-D-manno-heptopyranose
    44763
    YYI    		 2 C6 H5 F2 N O2 InChI=1S/C6H5F2NO2/c7-6(8
    )11-4-1-2-5(10)9-3-4/h1,3
    ,6H,2H2;
    GHNMFZNIJUOKAG-UHFFFAOYSA-N    		 C1C=C(C=NC1=O)OC(F)F; FC(F)OC1=CCC(=O)N=
    C1; O=C1CC=C(OC(F)F)C=N1    		 5-(difluoromethoxy)pyridin-2(3H)-one
    44764
    YYJ    		 43 C6 H12 O18 S4 InChI=1S/C6H12O18S4/c7-6(
    2-21-26(11,12)13)5(24-28(
    17,18)19)4(23-27(14,15)16
    )3(22-6)1-20-25(8,9)10/h3
    -5,7H,1-2H2,(H,8,9,10)(H,
    11,12,13)(H,14,15,16)(H,1
    7,18,19)/t3-,4-,5+,6-/m1/
    s1;
    UCVVRDOLNRDLDM-ARQDHWQXSA-N    		 O[C]1(CO[S](O)(=O)=O)O[CH](CO[S](O)(=O)=
    O)[CH](O[S](O)(=O)=O)[CH]1O[S](O)(=O)=O;
    C(C1C(C(C(O1)(COS(=O)(=O)O)O)OS(=O)(=O)
    O)OS(=O)(=O)O)OS(=O)(=O)O; O=S(=O)(O)OCC
    1OC(O)(COS(=O)(=O)O)C(OS(=O)(=O)O)C1OS(=
    O)(=O)O; C([C@@H]1[C@H]([C@@H]([C@](O1)(
    COS(=O)(=O)O)O)OS(=O)(=O)O)OS(=O)(=O)O)O
    S(=O)(=O)O; O[C@]1(CO[S](O)(=O)=O)O[C@H]
    (CO[S](O)(=O)=O)[C@@H](O[S](O)(=O)=O)[C@
    @H]1O[S](O)(=O)=O    		 1,3,4,6-tetra-O-sulfo-beta-D-fructofuranose
    44765
    YYK
    ZINC000002042981    		 0 C6 H12 O5 InChI=1S/C6H12O5/c1-2-3(7
    )4(8)5(9)6(10)11-2/h2-10H
    ,1H3/t2-,3-,4+,5-,6-/m1/s
    1;
    SHZGCJCMOBCMKK-VFUOTHLCSA-N    		 C[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]
    1O; OC1C(O)C(OC(O)C1O)C; CC1C(C(C(C(O1)O
    )O)O)O; C[C@@H]1[C@H]([C@@H]([C@H]([C@@H
    ](O1)O)O)O)O; C[CH]1O[CH](O)[CH](O)[CH](
    O)[CH]1O    		 beta-D-quinovopyranose;
    beta-D-quinovoose;
    6-deoxy-beta-D-glucopyranose;
    beta-D-quinovose;
    D-quinovose;
    quinovose
    44766
    YYM
    ZINC000011524419    		 0 C5 H10 O5 InChI=1S/C5H10O5/c6-2-1-1
    0-5(9)4(8)3(2)7/h2-9H,1H2
    /t2-,3-,4-,5+/m1/s1;
    SRBFZHDQGSBBOR-AIHAYLRMSA-N    		 C1C(C(C(C(O1)O)O)O)O; C1[C@H]([C@H]([C@H
    ]([C@H](O1)O)O)O)O; O[C@@H]1CO[C@H](O)[C
    @H](O)[C@@H]1O; O[CH]1CO[CH](O)[CH](O)[C
    H]1O; OC1C(O)COC(O)C1O    		 alpha-D-ribopyranose;
    alpha-D-ribose;
    D-ribose;
    ribose
    44767
    YYQ    		 0 C8 H15 N O6 InChI=1S/C8H15NO6/c1-3(11
    )9-5-7(13)6(12)4(2-10)15-
    8(5)14/h4-8,10,12-14H,2H2
    ,1H3,(H,9,11)/t4-,5-,6+,7
    -,8+/m0/s1;
    OVRNDRQMDRJTHS-YOWKYNACSA-N    		 CC(=O)N[CH]1[CH](O)O[CH](CO)[CH](O)[CH]1
    O; CC(=O)N[C@H]1[C@@H]([C@@H]([C@@H](O[C
    @H]1O)CO)O)O; CC(=O)N[C@@H]1[C@H](O)O[C@
    @H](CO)[C@@H](O)[C@H]1O; O=C(NC1C(O)C(O)
    C(OC1O)CO)C; CC(=O)NC1C(C(C(OC1O)CO)O)O    		 2-acetamido-2-deoxy-alpha-L-galactopyranose;
    N-acetyl-alpha-L-galactosamine;
    2-acetamido-2-deoxy-alpha-L-galactose;
    2-acetamido-2-deoxy-L-galactose;
    2-acetamido-2-deoxy-galactose;
    2-(acetylamino)-2-deoxy-alpha-L-galactopyranose
    44768
    YYR    		 0 C8 H15 N O5 InChI=1S/C8H15NO5/c1-4(11
    )9-5-3-14-6(2-10)8(13)7(5
    )12/h5-8,10,12-13H,2-3H2,
    1H3,(H,9,11)/t5-,6-,7-,8-
    /m1/s1;
    VCYYRDKGHLOTQU-WCTZXXKLSA-N    		 CC(=O)N[CH]1CO[CH](CO)[CH](O)[CH]1O; CC(
    =O)N[C@@H]1CO[C@H](CO)[C@@H](O)[C@@H]1O;
    CC(=O)NC1COC(C(C1O)O)CO; O=C(NC1C(O)C(O
    )C(OC1)CO)C; CC(=O)N[C@@H]1CO[C@@H]([C@H
    ]([C@@H]1O)O)CO    		 2-(acetylamino)-1,5-anhydro-2-deoxy-D-mannitol
    44769
    YYY
    ZINC000008216241    		 12 C9 H15 N3 O10 P2 InChI=1S/C9H15N3O10P2/c10
    -7-1-2-12(9(14)11-7)8-3-5
    (13)6(21-8)4-20-24(18,19)
    22-23(15,16)17/h1-2,5-6,8
    ,13H,3-4H2,(H,18,19)(H2,1
    0,11,14)(H2,15,16,17)/t5-
    ,6+,8+/m0/s1;
    FTDHDKPUHBLBTL-SHYZEUOFSA-N    		 C1C(C(OC1N2C=CC(=NC2=O)N)COP(=O)(O)OP(=O
    )(O)O)O; C1[C@@H]([C@H](O[C@H]1N2C=CC(=N
    C2=O)N)CO[P@@](=O)(O)OP(=O)(O)O)O; NC1=N
    C(=O)N(C=C1)[CH]2C[CH](O)[CH](CO[P](O)(=
    O)O[P](O)(O)=O)O2; NC1=NC(=O)N(C=C1)[C@H
    ]2C[C@H](O)[C@@H](CO[P@](O)(=O)O[P](O)(O
    )=O)O2; O=P(O)(O)OP(=O)(O)OCC2OC(N1C(=O)
    N=C(N)C=C1)CC2O    		 DEOXYCYTIDINE DIPHOSPHATE
    44770
    YYZ
    ZINC000033847518    		 1 C9 H6 Cl2 O3 InChI=1S/C9H6Cl2O3/c10-6-
    3-5(1-2-8(12)13)4-7(11)9(
    6)14/h1-4,14H,(H,12,13)/b
    2-1+;
    YCWRKUFHHMQSOU-OWOJBTEDSA-N    		 c1c(cc(c(c1Cl)O)Cl)/C=C/C(=O)O; C([C@H]=
    Cc1cc(Cl)c(O)c(c1)Cl)(O)=O; OC(=O)C=Cc1c
    c(Cl)c(O)c(Cl)c1; c1c(cc(c(c1Cl)O)Cl)C=C
    C(=O)O; OC(=O)/C=C/c1cc(Cl)c(O)c(Cl)c1    		 (2E)-3-(3,5-dichloro-4-hydroxyphenyl)prop-2-enoic acid
    44771
    YZ0
    CHEMBL4117365
    ZINC000005998341    		 1 C7 H14 O6 InChI=1S/C7H14O6/c1-12-7-
    6(11)5(10)4(9)3(2-8)13-7/
    h3-11H,2H2,1H3/t3-,4-,5+,
    6+,7-/m1/s1;
    HOVAGTYPODGVJG-ULQPCXBYSA-N    		 CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@
    H]1O; OC1C(O)C(O)C(OC1OC)CO; CO[CH]1O[CH
    ](CO)[CH](O)[CH](O)[CH]1O; COC1C(C(C(C(O
    1)CO)O)O)O; CO[C@H]1[C@H]([C@H]([C@@H]([
    C@H](O1)CO)O)O)O    		 methyl beta-D-mannopyranoside
    44772
    YZ6
    ZINC000095576254    		 1 C25 H35 N O6 InChI=1S/C25H35NO6/c1-25(
    2,3)14-12-19(27)21(28)22(
    29)23(31-4)24(30)26-15-13
    -18(20-11-8-16-32-20)17-9
    -6-5-7-10-17/h5-12,14,16,
    18-19,21-23,27-29H,13,15H
    2,1-4H3,(H,26,30)/b14-12+
    /t18-,19-,21+,22-,23-/m1/
    s1;
    WQHBNFLTBJLEJU-VQDAETQCSA-N    		 O=C(NCCC(c1occc1)c2ccccc2)C(OC)C(O)C(O)C
    (O)/C=C/C(C)(C)C; CO[CH]([CH](O)[CH](O)[
    CH](O)C=CC(C)(C)C)C(=O)NCC[CH](c1occc1)c
    2ccccc2; CO[C@H]([C@H](O)[C@@H](O)[C@H](
    O)\C=C\C(C)(C)C)C(=O)NCC[C@@H](c1occc1)c
    2ccccc2; CC(C)(C)C=CC(C(C(C(C(=O)NCCC(c1
    ccccc1)c2ccco2)OC)O)O)O; CC(C)(C)/C=C/[C
    @H]([C@@H]([C@H]([C@H](C(=O)NCC[C@H](c1c
    cccc1)c2ccco2)OC)O)O)O    		 (E,2R,3R,4S,5R)-N-[(3R)-3-(furan-2-yl)-3-phenyl-propyl]-2-methoxy-8,8-dimethyl-3,4,5-tris(oxidanyl)non-6-enamide
    44773
    YZ9
    CHEMBL155103
    DB02728
    ZINC000000057354    		 6 C12 H10 O5 InChI=1S/C12H10O5/c1-2-16
    -11(14)9-5-7-3-4-8(13)6-1
    0(7)17-12(9)15/h3-6,13H,2
    H2,1H3;
    IETDBZQIWIJQJG-UHFFFAOYSA-N    		 CCOC(=O)C1=Cc2ccc(cc2OC1=O)O; CCOC(=O)C1
    =Cc2ccc(O)cc2OC1=O; O=C(OCC)C1=Cc2c(OC1=
    O)cc(O)cc2    		 7-HYDROXY-2-OXO-CHROMENE-3-CARBOXYLIC ACID ETHYL ESTER
    44774
    YZE
    CHEMBL594123
    ZINC000044712565    		 1 C19 H24 I N3 O6 InChI=1S/C19H24IN3O6/c1-2
    -5-14(17(25)26)22-19(29)2
    3-15(18(27)28)6-3-4-11-21
    -16(24)12-7-9-13(20)10-8-
    12/h2,7-10,14-15H,1,3-6,1
    1H2,(H,21,24)(H,25,26)(H,
    27,28)(H2,22,23,29)/t14-,
    15-/m0/s1;
    CPITYBQMVPBERS-GJZGRUSLSA-N    		 C=CCC(C(=O)O)NC(=O)NC(CCCCNC(=O)c1ccc(cc
    1)I)C(=O)O; C=CC[C@@H](C(=O)O)NC(=O)N[C@
    @H](CCCCNC(=O)c1ccc(cc1)I)C(=O)O; OC(=O)
    [CH](CCCCNC(=O)c1ccc(I)cc1)NC(=O)N[CH](C
    C=C)C(O)=O; OC(=O)[C@H](CCCCNC(=O)c1ccc(
    I)cc1)NC(=O)N[C@@H](CC=C)C(O)=O; O=C(c1c
    cc(I)cc1)NCCCCC(C(=O)O)NC(=O)NC(C(=O)O)C
    /C=C    		 N~2~-{[(1S)-1-carboxybut-3-en-1-yl]carbamoyl}-N~6~-[(4-iodophenyl)carbonyl]-L-lysine
    44775
    YZI    		 1 C19 H27 Cl F N5 O2 InChI=1S/C19H27ClFN5O2/c1
    -24-4-6-25(7-5-24)19(28)2
    6-11-13(10-22)8-14(12-26)
    18(27)23-15-2-3-16(20)17(
    21)9-15/h2-3,9,13-14H,4-8
    ,10-12,22H2,1H3,(H,23,27)
    /t13-,14-/m0/s1;
    JAKJXJBBYMLBJM-KBPBESRZSA-N    		 CN1CCN(CC1)C(=O)N2C[CH](CN)C[CH](C2)C(=O
    )Nc3ccc(Cl)c(F)c3; CN1CCN(CC1)C(=O)N2CC(
    CC(C2)C(=O)Nc3ccc(c(c3)F)Cl)CN; CN1CCN(C
    C1)C(=O)N2C[C@@H](C[C@@H](C2)C(=O)Nc3ccc
    (c(c3)F)Cl)CN; CN1CCN(CC1)C(=O)N2C[C@H](
    CN)C[C@@H](C2)C(=O)Nc3ccc(Cl)c(F)c3; O=C
    (N1CCN(C)CC1)N1CC(CC(CN)C1)C(=O)Nc1ccc(C
    l)c(F)c1    		 (3S,5S)-5-(aminomethyl)-N-(4-chloro-3-fluorophenyl)-1-(4-methylpiperazine-1-carbonyl)piperidine-3-carboxamide
    44776
    YZK
    CHEMBL368883
    ZINC000013607175    		 4 C9 H9 N3 InChI=1S/C9H9N3/c1-8-11-5
    -6-12(8)9-3-2-4-10-7-9/h2
    -7H,1H3;
    MNHXJOCWNHZKLQ-UHFFFAOYSA-N    		 Cc1nccn1c2cccnc2; Cc1nccn1c1cnccc1 (3M)-3-(2-methyl-1H-imidazol-1-yl)pyridine
    44777
    YZM
    ZINC000000156273    		 1 C8 H8 N2 O2 InChI=1S/C8H8N2O2/c9-8(12
    )10-7(11)6-4-2-1-3-5-6/h1
    -5H,(H3,9,10,11,12);
    HRYILSDLIGTCOP-UHFFFAOYSA-N    		 c1ccc(cc1)C(=O)NC(=O)N; NC(=O)NC(=O)c1cc
    ccc1; O=C(NC(=O)N)c1ccccc1    		 N-carbamoylbenzamide
    44778
    YZS    		 9 C24 H41 N8 O20 P3 S InChI=1S/C24H41N8O20P3S/c
    1-12(56(45,46)47)21(36)28
    -7-6-26-14(33)4-5-27-22(3
    7)18(35)24(2,3)9-49-55(43
    ,44)52-54(41,42)48-8-13-1
    7(51-53(38,39)40)16(34)23
    (50-13)32-11-31-15-19(25)
    29-10-30-20(15)32/h10-13,
    16-18,23,34-35H,4-9H2,1-3
    H3,(H,26,33)(H,27,37)(H,2
    8,36)(H,41,42)(H,43,44)(H
    2,25,29,30)(H2,38,39,40)(
    H,45,46,47)/t12-,13+,16+,
    17+,18-,23+/m0/s1;
    IUFNAUQYWOGJPI-CLSLWNEHSA-N    		 CC(C(=O)NCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O
    )(O)OP(=O)(O)OCC1C(C(C(O1)n2cnc3c2ncnc3N
    )O)OP(=O)(O)O)O)S(=O)(=O)O; C[C@@H](C(=O
    )NCCNC(=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)[S](
    O)(=O)=O; C[C@@H](C(=O)NCCNC(=O)CCNC(=O)
    [C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H
    ]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O
    )OP(=O)(O)O)O)S(=O)(=O)O; O=P(OC1C(OC(C1
    O)n2cnc3c2ncnc3N)COP(OP(O)(=O)OCC(C)(C)C
    (O)C(=O)NCCC(NCCNC(=O)C(S(O)(=O)=O)C)=O)
    (=O)O)(O)O; C[CH](C(=O)NCCNC(=O)CCNC(=O)
    [CH](O)C(C)(C)CO[P](O)(=O)O[P](O)(=O)OC[
    CH]1O[CH]([CH](O)[CH]1O[P](O)(O)=O)n2cnc
    3c(N)ncnc23)[S](O)(=O)=O    		 (2S)-sulfonatepropionyl-amino(dethia)-CoA;
    (2~{S})-1-[2-[3-[[(2~{R})-4-[[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-4-oxidanyl-3-phosphonooxy-oxolan-2-yl]me thoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxy-3,3-dimethyl-2-oxidanyl-butanoyl]amino]propanoylamino]ethylamino]- 1-oxidanylidene-propane-2-sulfonic acid
    44779
    YZT    		 16 C6 H12 O8 S InChI=1S/C6H12O8S/c7-3-2(
    1-15(11,12)13)14-6(10)5(9
    )4(3)8/h2-10H,1H2,(H,11,1
    2,13)/t2-,3-,4+,5-,6-/m1/
    s1;
    QFBWOLBPVQLZEH-VFUOTHLCSA-N    		 C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O)
    O)O)O)S(=O)(=O)O; C(C1C(C(C(C(O1)O)O)O)O
    )S(=O)(=O)O; O=S(=O)(O)CC1OC(O)C(O)C(O)C
    1O; O[CH]1O[CH](C[S](O)(=O)=O)[CH](O)[CH
    ](O)[CH]1O; O[C@@H]1O[C@H](C[S](O)(=O)=O
    )[C@@H](O)[C@H](O)[C@H]1O    		 6-deoxy-6-sulfo-beta-D-glucopyranose
    44780
    YZV    		 1 C21 H29 F2 N5 O2 InChI=1S/C21H29F2N5O2/c22
    -21(23,16-8-4-3-5-9-16)18
    (29)13-11-17-12-14-20(30)
    28(17)15-7-2-1-6-10-19-24
    -26-27-25-19/h3-5,8-9,11,
    13,17-18,20,29-30H,1-2,6-
    7,10,12,14-15H2,(H,24,25,
    26,27)/b13-11+/t17-,18-,2
    0-/m0/s1;
    RHJPBVJRZZPQQD-JJNVXMGCSA-N    		 c1ccc(cc1)C([C@H](/C=C/[C@H]2CC[C@@H](N2
    CCCCCCc3[nH]nnn3)O)O)(F)F; c1ccc(cc1)C(C
    (C=CC2CCC(N2CCCCCCc3[nH]nnn3)O)O)(F)F; O
    [CH]1CC[CH](C=C[CH](O)C(F)(F)c2ccccc2)N1
    CCCCCCc3[nH]nnn3; O[C@H]1CC[C@H](/C=C/[C
    @H](O)C(F)(F)c2ccccc2)N1CCCCCCc3[nH]nnn3
    ; FC(F)(c1ccccc1)C(O)/C=C/C1CCC(O)N1CCCC
    CCc1nnn[NH]1    		 (2S,5R)-5-[(1E,3S)-4,4-difluoro-3-hydroxy-4-phenylbut-1-en-1-yl]-1-[6-(1H-tetrazol-5-yl)hexyl]pyrrolidin-2-ol
    44781
    YZY
    ZINC000040164793    		 45 C37 H70 O5 InChI=1S/C37H70O5/c1-3-5-
    7-9-11-13-15-17-18-20-21-
    23-25-27-29-31-36(39)41-3
    4-35(33-38)42-37(40)32-30
    -28-26-24-22-19-16-14-12-
    10-8-6-4-2/h17-18,35,38H,
    3-16,19-34H2,1-2H3/b18-17
    -/t35-/m0/s1;
    DOZKMFVMCATMEH-OZKTZCCCSA-N    		 CCCCCCCCCCCCCCCC(=O)O[C@@H](CO)COC(=O)CC
    CCCCC\C=C/CCCCCCCC; CCCCCCCCCCCCCCCC(=O)
    OC(CO)COC(=O)CCCCCCCC=CCCCCCCCC; CCCCCCC
    CCCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCC/C
    =C\CCCCCCCC; O=C(OC(CO)COC(=O)CCCCCCC\C=
    C/CCCCCCCC)CCCCCCCCCCCCCCC; CCCCCCCCCCCC
    CCCC(=O)O[CH](CO)COC(=O)CCCCCCCC=CCCCCCC
    CC    		 (2S)-2-(hexadecanoyloxy)-3-hydroxypropyl (9Z)-octadec-9-enoate
    44782
    Z
    ZINC000013546358    		 0 C9 H13 N2 O7 P InChI=1S/C9H13N2O7P/c12-6
    -4-8(11-3-1-2-10-9(11)13)
    18-7(6)5-17-19(14,15)16/h
    1-3,6-8,12H,4-5H2,(H2,14,
    15,16)/t6-,7+,8+/m0/s1;
    KOQACCDGALTLCX-XLPZGREQSA-N    		 C1[C@@H]([C@H](O[C@H]1N2C=CC=NC2=O)COP(=
    O)(O)O)O; O=C1N=CC=CN1C2OC(C(O)C2)COP(=O
    )(O)O; C1C(C(OC1N2C=CC=NC2=O)COP(=O)(O)O
    )O; O[CH]1C[CH](O[CH]1CO[P](O)(O)=O)N2C=
    CC=NC2=O; O[C@H]1C[C@@H](O[C@@H]1CO[P](O
    )(O)=O)N2C=CC=NC2=O    		 1-(2-DEOXY-5-O-PHOSPHONO-BETA-D-ERYTHRO-PENTOFURANOSYL)PYRIMIDIN-2(1H)-ONE;
    2'-DEOXYZEBULARINE-5'-MONOPHOSPHATE
    44783
    Z00    		 2 C19 H19 Cl F3 N5 O2 S2 InChI=1S/C19H19ClF3N5O2S2
    /c1-11(2)17-26-27-18(31-1
    7)28-32(29,30)14-5-3-12(4
    -6-14)7-8-24-16-15(20)9-1
    3(10-25-16)19(21,22)23/h3
    -6,9-11H,7-8H2,1-2H3,(H,2
    4,25)(H,27,28);
    GDSMHVUQGITIAD-UHFFFAOYSA-N    		 CC(C)c1nnc(s1)NS(=O)(=O)c2ccc(cc2)CCNc3c
    (cc(cn3)C(F)(F)F)Cl; CC(C)c1sc(N[S](=O)(
    =O)c2ccc(CCNc3ncc(cc3Cl)C(F)(F)F)cc2)nn1    		 4-[2-[[3-CHLORO-5-(TRIFLUOROMETHYL)PYRIDIN-2-YL]AMINO]ETHYL]-N-(5-PROPAN-2-YL-1,3,4-THIADIAZOL-2-YL)BENZENESULFONAMIDE
    44784
    Z01
    ZINC000098209654    		 0 C8 H16 N2 O3 InChI=1S/C8H16N2O3/c1-8(2
    ,3)7(13)10-4-5(9)6(11)12/
    h5H,4,9H2,1-3H3,(H,10,13)
    (H,11,12)/t5-/m0/s1;
    YGQJWXCFMYPOHQ-YFKPBYRVSA-N    		 CC(C)(C)C(=O)NC[C@@H](C(=O)O)N; CC(C)(C)
    C(=O)NC[C@H](N)C(O)=O; CC(C)(C)C(=O)NC[C
    H](N)C(O)=O; CC(C)(C)C(=O)NCC(C(=O)O)N;
    O=C(NCC(N)C(=O)O)C(C)(C)C    		 3-[(2,2-dimethylpropanoyl)amino]-L-alanine
    44785
    Z02
    CHEMBL1316473    		 1 C13 H12 N4 O3 InChI=1S/C13H12N4O3/c14-1
    3(18)11-7-10(17(19)20)4-5
    -12(11)16-8-9-3-1-2-6-15-
    9/h1-7,16H,8H2,(H2,14,18);
    WHRVUTPLBUMBMW-UHFFFAOYSA-N    		 c1ccnc(c1)CNc2ccc(cc2C(=O)N)[N+](=O)[O-]
    ; NC(=O)c1cc(ccc1NCc2ccccn2)[N+]([O-])=O
    ; [O-][N+](=O)c2ccc(NCc1ncccc1)c(C(=O)N)
    c2    		 5-nitro-2-[(pyridin-2-ylmethyl)amino]benzamide
    44786
    Z04
    ZINC000095920639    		 1 C16 H19 N7 O4 InChI=1S/C16H19N7O4/c17-1
    5(24)11-5-14(23(25)26)13(
    22-1-3-27-4-2-22)6-12(11)
    19-7-10-8-20-16(18)21-9-1
    0/h5-6,8-9,19H,1-4,7H2,(H
    2,17,24)(H2,18,20,21);
    HIONZGBUTNQAJK-UHFFFAOYSA-N    		 c1c(c(cc(c1[N+](=O)[O-])N2CCOCC2)NCc3cnc
    (nc3)N)C(=O)N; [O-][N+](=O)c2cc(C(=O)N)c
    (NCc1cnc(nc1)N)cc2N3CCOCC3; NC(=O)c1cc(c
    (cc1NCc2cnc(N)nc2)N3CCOCC3)[N+]([O-])=O    		 2-{[(2-aminopyrimidin-5-yl)methyl]amino}-4-(morpholin-4-yl)-5-nitrobenzamide
    44787
    Z06
    ZINC000199226870    		 2 C9 H11 B N O6 InChI=1S/C9H11BNO6/c1-5(1
    2)11-8-3-6(9(13)14)2-7(4-
    8)10(15,16)17/h2-4,15-17H
    ,1H3,(H,11,12)(H,13,14)/q
    -1;
    ZONDIXDEBAKRPT-UHFFFAOYSA-N    		 CC(=O)Nc1cc(cc(c1)[B-](O)(O)O)C(O)=O; [B
    -](c1cc(cc(c1)NC(=O)C)C(=O)O)(O)(O)O    		 (3-acetamido-5-carboxy-phenyl)-trihydroxy-boron
    44788
    Z07
    CHEMBL5220787
    ZINC000003888718    		 1 C8 H5 F3 N2 S InChI=1S/C8H5F3N2S/c9-8(1
    0,11)4-2-1-3-5-6(4)13-7(1
    2)14-5/h1-3H,(H2,12,13);
    FGZBTCDIPNGYRC-UHFFFAOYSA-N    		 Nc1sc2cccc(c2n1)C(F)(F)F; c1cc(c2c(c1)sc
    (n2)N)C(F)(F)F; FC(F)(F)c1cccc2sc(N)nc12    		 4-(trifluoromethyl)-1,3-benzothiazol-2-amine
    44789
    Z0A
    ZINC000098209655    		 0 C10 H18 N2 O2 InChI=1S/C10H18N2O2/c1-7(
    13)2-3-9(11)6-8-4-5-12-10
    (8)14/h8-9H,2-6,11H2,1H3,
    (H,12,14)/t8-,9+/m0/s1;
    GWPIOALDPNACHZ-DTWKUNHWSA-N    		 CC(=O)CCC(CC1CCNC1=O)N; O=C1NCCC1CC(N)CC
    C(=O)C; CC(=O)CC[C@H](C[C@@H]1CCNC1=O)N;
    CC(=O)CC[CH](N)C[CH]1CCNC1=O; CC(=O)CC[
    C@@H](N)C[C@@H]1CCNC1=O    		 (3S)-3-[(2R)-2-amino-5-oxohexyl]pyrrolidin-2-one
    44790
    Z0B    		 1 C10 H6 N2 S InChI=1S/C10H6N2S/c1-3-11
    -6-9-7(1)5-12-10-8(9)2-4-
    13-10/h1-6H;
    VATAXIZKQYLONB-UHFFFAOYSA-N    		 c1cncc2c1cnc3c2ccs3; n2cc1ccncc1c3c2scc3
    ; s1ccc2c1ncc3ccncc23    		 thieno[2,3-c][2,6]naphthyridine
    44791
    Z0F
    ZINC000001530434    		 0 C6 H12 O6 InChI=1S/C6H12O6/c7-1-2-3
    (8)4(9)5(10)6(11)12-2/h2-
    11H,1H2/t2-,3+,4-,5+,6+/m
    0/s1;
    WQZGKKKJIJFFOK-DSOBHZJASA-N    		 C(C1C(C(C(C(O1)O)O)O)O)O; C([C@H]1[C@H](
    [C@@H]([C@H]([C@@H](O1)O)O)O)O)O; OC[C@@
    H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O;
    OC[CH]1O[CH](O)[CH](O)[CH](O)[CH]1O; OC1
    C(O)C(OC(O)C1O)CO    		 alpha-L-idopyranose;
    alpha-L-idose;
    L-idose;
    idose
    44792
    Z0I
    ZINC000044628667    		 3 C10 H10 N2 O InChI=1S/C10H10N2O/c1-7(1
    3)12-9-4-2-3-8-5-6-11-10(
    8)9/h2-6,11H,1H3,(H,12,13
    );
    DCOHDTHCOCZQTO-UHFFFAOYSA-N    		 CC(=O)Nc1cccc2c1[nH]cc2; CC(=O)Nc1cccc2c
    c[nH]c12; CC(=O)Nc1cccc2cc[NH]c12    		 N-(1H-indol-7-yl)acetamide
    44793
    Z0M
    ZINC000064746713    		 2 C19 H25 N3 O4 S InChI=1S/C19H25N3O4S/c23-
    11-14-17(25)18(26)16(21-1
    5(24)8-9-27)19-20-13(10-2
    2(14)19)7-6-12-4-2-1-3-5-
    12/h1-5,10,14,16-18,23,25
    -27H,6-9,11H2,(H,21,24)/t
    14-,16-,17-,18-/m1/s1;
    ZEEDRHPJCAOZKV-VDHUWJSZSA-N    		 c1ccc(cc1)CCc2cn3c(n2)[C@@H]([C@H]([C@@H
    ]([C@H]3CO)O)O)NC(=O)CCS; OC[C@@H]1[C@@H
    ](O)[C@H](O)[C@@H](NC(=O)CCS)c2nc(CCc3cc
    ccc3)cn12; O=C(NC2c1nc(cn1C(C(O)C2O)CO)C
    Cc3ccccc3)CCS; OC[CH]1[CH](O)[CH](O)[CH]
    (NC(=O)CCS)c2nc(CCc3ccccc3)cn12; c1ccc(c
    c1)CCc2cn3c(n2)C(C(C(C3CO)O)O)NC(=O)CCS    		 N-[(5R,6R,7R,8S)-6,7-DIHYDROXY-5-(HYDROXYMETHYL)-2-(2-PHENYLETHYL)-5,6,7,8-TETRAHYDROIMIDAZO[1,2-A]PYRIDIN-8-YL]-3-SULFANYLPROPANAMIDE;
    GLCNACSTATIN F
    44794
    Z0O
    CHEMBL1490765
    ZINC000001188386    		 1 C13 H16 N4 O InChI=1S/C13H16N4O/c1-13(
    2,3)17-12(18)16-9-4-5-10-
    11(8-9)15-7-6-14-10/h4-8H
    ,1-3H3,(H2,16,17,18);
    LTTKIGSXIAQOSY-UHFFFAOYSA-N    		 CC(C)(C)NC(=O)Nc1ccc2nccnc2c1; O=C(NC(C)
    (C)C)Nc1cc2nccnc2cc1; CC(C)(C)NC(=O)Nc1c
    cc2c(c1)nccn2    		 1-(TERT-BUTYL)-3-(QUINOXALIN-6-YL)UREA
    44795
    Z0P
    ZINC000040164687    		 8 C37 H70 O5 InChI=1S/C37H70O5/c1-3-5-
    7-9-11-13-15-17-18-20-22-
    24-26-28-30-32-37(40)42-3
    5(33-38)34-41-36(39)31-29
    -27-25-23-21-19-16-14-12-
    10-8-6-4-2/h13,15,35,38H,
    3-12,14,16-34H2,1-2H3/b15
    -13-/t35-/m0/s1;
    IIEPDWHEGOSXLD-NMYQGLQJSA-N    		 CCCCCCCCCCCCCCCC(=O)OCC(CO)OC(=O)CCCCCCC
    CCC=CCCCCCC; CCCCCCCCCCCCCCCC(=O)OC[C@H]
    (CO)OC(=O)CCCCCCCCC/C=C\CCCCCC; O=C(OC(C
    O)COC(=O)CCCCCCCCCCCCCCC)CCCCCCCCC\C=C/C
    CCCCC; CCCCCCCCCCCCCCCC(=O)OC[C@H](CO)OC
    (=O)CCCCCCCCC\C=C/CCCCCC; CCCCCCCCCCCCCC
    CC(=O)OC[CH](CO)OC(=O)CCCCCCCCCC=CCCCCCC    		 (2S)-1-(hexadecanoyloxy)-3-hydroxypropan-2-yl (11Z)-octadec-11-enoate
    44796
    Z0W    		 1 C10 H7 N3 InChI=1S/C10H7N3/c1-2-4-8
    -7(3-1)10-9(13-8)5-11-6-1
    2-10/h1-6,13H;
    IADMQABXGAXDPF-UHFFFAOYSA-N    		 n1cc3c(nc1)c2c(cccc2)n3; c1ccc2c(c1)c3c(
    [nH]2)cncn3; [nH]1c2ccccc2c3ncncc13    		 5H-pyrimido[5,4-b]indole
    44797
    Z10
    ZINC000199226852    		 1 C15 H16 B F N O4 InChI=1S/C15H16BFNO4/c1-1
    0(16(20,21)22)18-15(19)14
    -12(8-5-9-13(14)17)11-6-3
    -2-4-7-11/h2-10,20-22H,1H
    3,(H,18,19)/q-1/t10-/m1/s
    1;
    OAGWFGAMTLQXFP-SNVBAGLBSA-N    		 C[C@@H](NC(=O)c1c(F)cccc1c2ccccc2)[B-](O
    )(O)O; [B-](C(C)NC(=O)c1c(cccc1F)c2ccccc
    2)(O)(O)O; C[CH](NC(=O)c1c(F)cccc1c2cccc
    c2)[B-](O)(O)O; [B-]([C@@H](C)NC(=O)c1c(
    cccc1F)c2ccccc2)(O)(O)O    		 [(1S)-1-[(2-fluoro-6-phenyl-phenyl)carbonylamino]ethyl]-trihydroxy-boron
    44798
    Z12
    CHEMBL1236924
    DB05490
    ZINC000006485945    		 1 C21 H12 Cl4 N2 O3 S InChI=1S/C21H12Cl4N2O3S/c
    22-13-5-6-20(16(23)8-13)3
    1(28,29)27-14-9-17(24)21(
    18(25)10-14)30-15-7-12-3-
    1-2-4-19(12)26-11-15/h1-1
    1,27H;
    NMRWDFUZLLQSBN-UHFFFAOYSA-N    		 Clc1ccc(c(Cl)c1)[S](=O)(=O)Nc2cc(Cl)c(Oc
    3cnc4ccccc4c3)c(Cl)c2; c1ccc2c(c1)cc(cn2
    )Oc3c(cc(cc3Cl)NS(=O)(=O)c4ccc(cc4Cl)Cl)
    Cl; Clc1ccc(c(Cl)c1)S(=O)(=O)Nc4cc(Cl)c(
    Oc2cc3ccccc3nc2)c(Cl)c4    		 2,4-dichloro-N-[3,5-dichloro-4-(quinolin-3-yloxy)phenyl]benzenesulfonamide
    44799
    Z13    		 2 C16 H11 F6 N InChI=1S/C16H11F6N/c17-15
    (18,19)13-5-1-11(2-6-13)9
    -23-10-12-3-7-14(8-4-12)1
    6(20,21)22/h1-9H,10H2;
    ZQHUZWLWETYCDW-UHFFFAOYSA-N    		 FC(F)(F)c1ccc(CN=Cc2ccc(cc2)C(F)(F)F)cc1
    ; FC(F)(F)c2ccc(/C=N/Cc1ccc(cc1)C(F)(F)F
    )cc2; c1cc(ccc1CN=Cc2ccc(cc2)C(F)(F)F)C(
    F)(F)F    		 (E)-N-[4-(trifluoromethyl)benzyl]-1-[4-(trifluoromethyl)phenyl]methanimine
    44800
    Z14
    ZINC000095920638    		 1 C17 H22 N8 O3 InChI=1S/C17H22N8O3/c18-1
    1-1-3-24(4-2-11)14-6-13(1
    2(16(19)26)5-15(14)25(27)
    28)21-7-10-8-22-17(20)23-
    9-10/h5-6,8-9,11,21H,1-4,
    7,18H2,(H2,19,26)(H2,20,2
    2,23);
    YOJFGNJSVVXBNX-UHFFFAOYSA-N    		 NC1CCN(CC1)c2cc(NCc3cnc(N)nc3)c(cc2[N+](
    [O-])=O)C(N)=O; [O-][N+](=O)c2cc(C(=O)N)
    c(NCc1cnc(nc1)N)cc2N3CCC(N)CC3; c1c(c(cc
    (c1[N+](=O)[O-])N2CCC(CC2)N)NCc3cnc(nc3)
    N)C(=O)N    		 4-(4-aminopiperidin-1-yl)-2-{[(2-aminopyrimidin-5-yl)methyl]amino}-5-nitrobenzamide
    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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