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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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    # ID Count Chemical
    formula     		InChI;
    InChIKey     		SMILES Ligand
    Name
    47401 XPY
    CHEMBL3590478
    ZINC000263620686    		 4 C18 H21 F3 N8 O InChI=1S/C18H21F3N8O/c1-2
    8-9-13(15(27-28)18(19,20)
    21)25-17(30)10-8-23-29-7-
    6-14(26-16(10)29)24-12-5-
    3-2-4-11(12)22/h6-9,11-12
    H,2-5,22H2,1H3,(H,24,26)(
    H,25,30)/t11-,12+/m0/s1;
    LAXFSYWLDNVHAQ-NWDGAFQWSA-N    		 Cn1cc(c(n1)C(F)(F)F)NC(=O)c2cnn3c2nc(cc3
    )N[C@@H]4CCCC[C@@H]4N; Cn1cc(NC(=O)c2cnn
    3ccc(N[C@@H]4CCCC[C@@H]4N)nc23)c(n1)C(F)
    (F)F; Cn1cc(c(n1)C(F)(F)F)NC(=O)c2cnn3c2
    nc(cc3)NC4CCCCC4N; FC(F)(F)c1nn(cc1NC(=O
    )c2c3nc(ccn3nc2)NC4CCCCC4N)C; Cn1cc(NC(=
    O)c2cnn3ccc(N[CH]4CCCC[CH]4N)nc23)c(n1)C
    (F)(F)F    		 5-{[(1R,2S)-2-aminocyclohexyl]amino}-N-[1-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
    47402 XPZ
    CHEMBL4226845
    ZINC000028538015    		 2 C25 H41 N O3 InChI=1S/C25H41NO3/c1-2-3
    -4-5-6-7-8-9-10-11-12-13-
    17-20-24(27)26-23(25(28)2
    9)21-22-18-15-14-16-19-22
    /h14-16,18-19,23H,2-13,17
    ,20-21H2,1H3,(H,26,27)(H,
    28,29)/t23-/m0/s1;
    BAHIJPSQSKWCJX-QHCPKHFHSA-N    		 CCCCCCCCCCCCCCCC(=O)NC(Cc1ccccc1)C(=O)O;
    CCCCCCCCCCCCCCCC(=O)N[C@@H](Cc1ccccc1)C
    (=O)O; CCCCCCCCCCCCCCCC(=O)N[C@@H](Cc1cc
    ccc1)C(O)=O; CCCCCCCCCCCCCCCC(=O)N[CH](C
    c1ccccc1)C(O)=O    		 (2~{S})-2-(hexadecanoylamino)-3-phenyl-propanoic acid
    47403 XQ0
    ZINC000036377918    		 1 C8 H8 N2 O InChI=1S/C8H8N2O/c1-5-7-3
    -2-6(11)4-8(7)10-9-5/h2-4
    ,11H,1H3,(H,9,10);
    WTNPPQUZRFSUQF-UHFFFAOYSA-N    		 Cc1n[nH]c2cc(O)ccc12; Cc1c2ccc(cc2[nH]n1
    )O; n2c(c1ccc(O)cc1n2)C    		 3-METHYL-1H-INDAZOL-6-OL
    47404 XQ1
    CHEMBL4877192    		 2 C17 H14 O4 InChI=1S/C17H14O4/c1-20-1
    4-4-2-3-11(7-14)12-5-6-15
    -13(9-17(18)19)10-21-16(1
    5)8-12/h2-8,10H,9H2,1H3,(
    H,18,19);
    BYTREUVWMDHJCQ-UHFFFAOYSA-N    		 COc1cccc(c1)c2ccc3c(c2)occ3CC(=O)O; c1cc
    c(OC)cc1c2ccc3c(coc3c2)CC(O)=O; COc1cccc
    (c1)c2ccc3c(CC(O)=O)coc3c2    		 [6-(3-methoxyphenyl)-1-benzofuran-3-yl]acetic acid
    47405 XQ2 1 C33 H25 F N6 O3 InChI=1S/C33H25FN6O3/c34-
    29-22(10-11-23(19-41)30(2
    9)43)17-28(42)37-18-20-8-
    12-24(13-9-20)40-32(25-7-
    4-16-36-31(25)35)39-27-15
    -14-26(38-33(27)40)21-5-2
    -1-3-6-21/h1-16,19,43H,17
    -18H2,(H2,35,36)(H,37,42);
    KXUQXSPJUZEAKI-UHFFFAOYSA-N    		 Nc1ncccc1c2nc3ccc(nc3n2c4ccc(CNC(=O)Cc5c
    cc(C=O)c(O)c5F)cc4)c6ccccc6; c1ccc(cc1)c
    2ccc3c(n2)n(c(n3)c4cccnc4N)c5ccc(cc5)CNC
    (=O)Cc6ccc(c(c6F)O)C=O; O=Cc1ccc(CC(=O)N
    Cc2ccc(cc2)n2c3nc(ccc3nc2c2cccnc2N)c2ccc
    cc2)c(F)c1O    		 N-({4-[(2P)-2-(2-aminopyridin-3-yl)-5-phenyl-3H-imidazo[4,5-b]pyridin-3-yl]phenyl}methyl)-2-(2-fluoro-4-formyl-3-hydroxyphenyl)acetamide
    47406 XQ3
    CHEMBL4461515
    ZINC000095571016    		 16 C28 H32 Cl2 N4 O6 S2 InChI=1S/C28H32Cl2N4O6S2/
    c1-17(2)13-21(31-26(36)24
    -14-18-5-3-4-6-23(18)41-2
    4)27(37)33-9-11-34(12-10-
    33)28(38)22(16-35)32-42(3
    9,40)25-8-7-19(29)15-20(2
    5)30/h3-8,14-15,17,21-22,
    32,35H,9-13,16H2,1-2H3,(H
    ,31,36)/t21-,22-/m0/s1;
    IVYQPSHHYIAUFO-VXKWHMMOSA-N    		 CC(C)C[C@@H](C(=O)N1CCN(CC1)C(=O)[C@H](C
    O)NS(=O)(=O)c2ccc(cc2Cl)Cl)NC(=O)c3cc4cc
    ccc4s3; CC(C)CC(C(=O)N1CCN(CC1)C(=O)C(CO
    )NS(=O)(=O)c2ccc(cc2Cl)Cl)NC(=O)c3cc4ccc
    cc4s3; Clc1ccc(c(Cl)c1)S(=O)(=O)NC(CO)C(
    =O)N1CCN(CC1)C(=O)C(CC(C)C)NC(=O)c1cc2cc
    ccc2s1; CC(C)C[CH](NC(=O)c1sc2ccccc2c1)C
    (=O)N3CCN(CC3)C(=O)[CH](CO)N[S](=O)(=O)c
    4ccc(Cl)cc4Cl; CC(C)C[C@H](NC(=O)c1sc2cc
    ccc2c1)C(=O)N3CCN(CC3)C(=O)[C@H](CO)N[S]
    (=O)(=O)c4ccc(Cl)cc4Cl    		 N-[(2S)-1-{4-[N-(2,4-dichlorobenzene-1-sulfonyl)-L-seryl]piperazin-1-yl}-4-methyl-1-oxopentan-2-yl]-1-benzothiophene-2-carboxamide;
    GSK1016790A
    47407 XQ4 1 C36 H51 Cl N4 O10 InChI=1S/C36H51ClN4O10/c1
    -20-11-10-12-27(48-9)36(4
    6)19-26(49-34(45)39-36)21
    (2)32-35(4,51-32)28(50-33
    (44)22(3)40(6)29(42)13-14
    -38-5)18-30(43)41(7)24-16
    -23(15-20)17-25(47-8)31(2
    4)37/h10-12,16-17,21-22,2
    6-28,32,38,46H,13-15,18-1
    9H2,1-9H3,(H,39,45)/b12-1
    0+,20-11+/t21-,22+,26+,27
    -,28+,32+,35+,36+/m1/s1;
    RHTUVJPQKKNTNZ-JLZGXKMHSA-N    		 C[C@@H]1[C@@H]2C[C@]([C@@H](/C=C/C=C(/Cc
    3cc(c(c(c3)OC)Cl)N(C(=O)C[C@@H]([C@]4([C
    @H]1O4)C)OC(=O)[C@H](C)N(C)C(=O)CCNC)C)\
    C)OC)(NC(=O)O2)O; N1(C(CC(C4(C(C(C3CC(C(
    OC)C=CC=C(C)Cc2cc(OC)c(Cl)c1c2)(NC(=O)O3
    )O)C)O4)C)OC(=O)C(C)N(C)C(CCNC)=O)=O)C;
    CNCCC(=O)N(C)[CH](C)C(=O)O[CH]1CC(=O)N(C
    )c2cc(CC(=CC=C[CH](OC)[C]3(O)C[CH](OC(=O
    )N3)[CH](C)[CH]4O[C]14C)C)cc(OC)c2Cl; CC
    1C2CC(C(C=CC=C(Cc3cc(c(c(c3)OC)Cl)N(C(=O
    )CC(C4(C1O4)C)OC(=O)C(C)N(C)C(=O)CCNC)C)
    C)OC)(NC(=O)O2)O; CNCCC(=O)N(C)[C@@H](C)
    C(=O)O[C@H]1CC(=O)N(C)c2cc(C/C(=C/C=C/[C
    @@H](OC)[C@@]3(O)C[C@H](OC(=O)N3)[C@@H](
    C)[C@@H]4O[C@@]14C)C)cc(OC)c2Cl    		 (1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.1~10,14~.0~3,5~]hexacosa-10(26),11,13,16,18-pentaen-6-yl (2S)-2-{methyl[3-(methylamino)propanoyl]amino}propanoate (non-preferred name)
    47408 XQ5 1 C23 H24 F N7 O4 S InChI=1S/C23H24FN7O4S/c1-
    12(31-10-15(29-30-31)9-27
    -23(25)26)16-4-3-5-17-19(
    21(22(32)33)28-20(16)17)1
    3-6-7-14(18(24)8-13)11-36
    (2,34)35/h3-8,10,12,28H,9
    ,11H2,1-2H3,(H,32,33)(H4,
    25,26,27)/t12-/m0/s1;
    CJYFTDZSIPERAZ-LBPRGKRZSA-N    		 C[CH](n1cc(CNC(N)=N)nn1)c2cccc3c2[nH]c(C
    (O)=O)c3c4ccc(C[S](C)(=O)=O)c(F)c4; C[C@
    H](n1cc(CNC(N)=N)nn1)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)n4cc(nn4)CNC(=N)N; [H]/N=C(/N)\NCc1
    cn(nn1)[C@@H](C)c2cccc3c2[nH]c(c3c4ccc(c
    (c4)F)CS(=O)(=O)C)C(=O)O    		 7-[(1~{S})-1-[4-(carbamimidamidomethyl)-1,2,3-triazol-1-yl]ethyl]-3-[3-fluoranyl-4-(methylsulfonylmethyl)phenyl]-1~{H}-indole-2-carboxylic acid
    47409 XQ6
    CHEMBL5404413    		 2 C41 H43 Cl F4 N8 O2 InChI=1S/C41H43ClF4N8O2/c
    1-23-18-40(11-5-13-53(40)
    20-23)22-56-39-50-36-28(1
    7-30(42)33(35(36)43)37-34
    (41(44,45)46)24(2)16-31(4
    7)49-37)38(51-39)54-15-14
    -52(21-25(54)3)32(55)9-8-
    26-6-4-7-27-10-12-48-19-2
    9(26)27/h4,6-9,16-17,25,4
    8H,1,5,10-15,18-22H2,2-3H
    3,(H2,47,49)/b9-8+/t25-,4
    0-/m0/s1;
    XQQOMNLLENOABJ-FXWKYHFRSA-N    		 Cc1cc(nc(c1C(F)(F)F)c2c(cc3c(c2F)nc(nc3N
    4CCN(CC4C)C(=O)C=Cc5cccc6c5CNCC6)OCC78CC
    CN7CC(=C)C8)Cl)N; C[CH]1CN(CCN1c2nc(OC[C
    ]34CCCN3CC(=C)C4)nc5c(F)c(c(Cl)cc25)c6nc
    (N)cc(C)c6C(F)(F)F)C(=O)C=Cc7cccc8CCNCc7
    8; FC(F)(F)c1c(C)cc(N)nc1c1c(F)c2nc(nc(N
    3CCN(CC3C)C(=O)/C=C/c3cccc4CCNCc43)c2cc1
    Cl)OCC12CC(=C)CN2CCC1; C[C@H]1CN(CCN1c2n
    c(OC[C@@]34CCCN3CC(=C)C4)nc5c(F)c(c(Cl)c
    c25)c6nc(N)cc(C)c6C(F)(F)F)C(=O)\C=C\c7c
    ccc8CCNCc78; Cc1cc(nc(c1C(F)(F)F)c2c(cc3
    c(c2F)nc(nc3N4CCN(C[C@@H]4C)C(=O)/C=C/c5
    cccc6c5CNCC6)OC[C@@]78CCCN7CC(=C)C8)Cl)N    		 (2E)-1-{(3S)-4-[(7M)-7-[6-amino-4-methyl-3-(trifluoromethyl)pyridin-2-yl]-6-chloro-8-fluoro-2-{[(4R,7aS)-2-methylidenetetrahydro-1H-pyrrolizin-7a(5H)-yl]methoxy}quinazolin-4-yl]-3-methylpiperazin-1-yl}-3-(1,2,3,4-tetrahydroisoquinolin-8-yl)prop-2-en-1-one
    47410 XQ7 2 C16 H23 F2 N O2 InChI=1S/C16H23F2NO2/c17-
    16(18)7-4-12(5-8-16)11-21
    -14-3-1-2-13(10-14)15(20)
    6-9-19/h1-3,10,12,15,20H,
    4-9,11,19H2/t15-/m1/s1;
    SXUQDOSXLJQVRA-OAHLLOKOSA-N    		 NCC[C@@H](O)c1cccc(OCC2CCC(F)(F)CC2)c1;
    c1cc(cc(c1)OCC2CCC(CC2)(F)F)[C@@H](CCN)O
    ; NCC[CH](O)c1cccc(OCC2CCC(F)(F)CC2)c1;
    FC1(CCC(CC1)COc2cccc(c2)C(O)CCN)F; c1cc(
    cc(c1)OCC2CCC(CC2)(F)F)C(CCN)O    		 (1R)-3-amino-1-{3-[(4,4-difluorocyclohexyl)methoxy]phenyl}propan-1-ol;
    gem-difluoro-(R)-emixustat
    47411 XQ8
    CHEMBL460031
    ZINC000004102166    		 1 C16 H22 O10 InChI=1S/C16H22O10/c17-3-
    6-1-2-7-8(14(22)23)5-24-1
    5(10(6)7)26-16-13(21)12(2
    0)11(19)9(4-18)25-16/h1,5
    ,7,9-13,15-21H,2-4H2,(H,2
    2,23)/t7-,9-,10-,11-,12+,
    13-,15+,16+/m1/s1;
    ZJDOESGVOWAULF-OGJQONSISA-N    		 C1C=C(C2C1C(=COC2OC3C(C(C(C(O3)CO)O)O)O)
    C(=O)O)CO; OC[CH]1O[CH](O[CH]2OC=C([CH]3
    CC=C(CO)[CH]23)C(O)=O)[CH](O)[CH](O)[CH]
    1O; C1C=C([C@@H]2[C@H]1C(=CO[C@H]2O[C@H]
    3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C
    (=O)O)CO; OC[C@H]1O[C@@H](O[C@@H]2OC=C([
    C@H]3CC=C(CO)[C@@H]23)C(O)=O)[C@H](O)[C@
    @H](O)[C@@H]1O    		 Geniposidic acid
    47412 XQ9 2 C17 H29 N3 O3 S InChI=1S/C17H29N3O3S/c1-2
    4(22,23)20-4-2-15(3-5-20)
    18-16(21)19-17-9-12-6-13(
    10-17)8-14(7-12)11-17/h12
    -15H,2-11H2,1H3,(H2,18,19
    ,21)/t12-,13+,14-,17-;
    DBPGHZGPUBWOQS-ZZNDEYBLSA-N    		 CS(=O)(=O)N1CCC(CC1)NC(=O)NC23CC4CC(C2)C
    C(C4)C3; C[S](=O)(=O)N1CCC(CC1)NC(=O)NC2
    3CC4CC(CC(C4)C2)C3    		 1-(1-adamantyl)-3-(1-methylsulfonylpiperidin-4-yl)urea
    47413 XQA
    ZINC000087529818    		 1 C19 H30 N4 O16 P2 InChI=1S/C19H30N4O16P2/c1
    -7-12(20-8(2)24)15(28)13(
    21-9(3)25)18(36-7)38-41(3
    3,34)39-40(31,32)35-6-10-
    14(27)16(29)17(37-10)23-5
    -4-11(26)22-19(23)30/h4-5
    ,7,10,12-18,27-29H,6H2,1-
    3H3,(H,20,24)(H,21,25)(H,
    31,32)(H,33,34)(H,22,26,3
    0)/t7-,10-,12-,13-,14-,15
    +,16-,17-,18-/m1/s1;
    KCAODEOZHCZEBC-TUHJILAWSA-N    		 C[C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)OP(=
    O)(O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H
    ](O2)N3C=CC(=O)NC3=O)O)O)NC(=O)C)O)NC(=O
    )C; C[C@H]1O[C@H](O[P](O)(=O)O[P](O)(=O)
    OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N3C=CC(=
    O)NC3=O)[C@H](NC(C)=O)[C@@H](O)[C@@H]1NC
    (C)=O; C[CH]1O[CH](O[P](O)(=O)O[P](O)(=O
    )OC[CH]2O[CH]([CH](O)[CH]2O)N3C=CC(=O)NC
    3=O)[CH](NC(C)=O)[CH](O)[CH]1NC(C)=O; O=
    C(NC3C(C)OC(OP(O)(=O)OP(OCC1OC(C(C1O)O)N
    2C(=O)NC(C=C2)=O)(=O)O)C(C3O)NC(C)=O)C;
    CC1C(C(C(C(O1)OP(=O)(O)OP(=O)(O)OCC2C(C(
    C(O2)N3C=CC(=O)NC3=O)O)O)NC(=O)C)O)NC(=O
    )C    		 UDP-di-N-acetyl-alpha-bacillosamine
    47414 XQB 1 C7 H9 N O6 InChI=1S/C7H9NO6/c8-5(7(1
    3)14)4(6(11)12)1-3(10)2-9
    /h2-4,8,10H,1H2,(H,11,12)
    (H,13,14)/b8-5-/t3-,4-/m0
    /s1;
    VTUFCOFLPXRECR-HFOCJQNASA-N    		 O[CH](C[CH](C(O)=O)C(=N)C(O)=O)C=O; O[C@
    @H](C[C@H](C(O)=O)C(=N)C(O)=O)C=O; C(C(C
    =O)O)C(C(=N)C(=O)O)C(=O)O; [H]/N=C(/[C@H
    ](C[C@@H](C=O)O)C(=O)O)\C(=O)O    		 2-imino,3-carboxy,5-hydroxy,6-oxo hexanoic acid
    47415 XQC
    CHEMBL1160696
    ZINC000026731069    		 1 C18 H23 N O4 InChI=1S/C18H23NO4/c1-18(
    2,10-12-3-6-14(20)7-4-12)
    19-11-17(23)13-5-8-15(21)
    16(22)9-13/h3-9,17,19-23H
    ,10-11H2,1-2H3/t17-/m0/s1;
    CTXHFGIUMIBAFO-KRWDZBQOSA-N    		 CC(C)(Cc1ccc(O)cc1)NC[C@H](O)c2ccc(O)c(O
    )c2; Oc1ccc(cc1O)C(O)CNC(C)(C)Cc2ccc(O)c
    c2; CC(C)(Cc1ccc(cc1)O)NC[C@@H](c2ccc(c(
    c2)O)O)O; CC(C)(Cc1ccc(O)cc1)NC[CH](O)c2
    ccc(O)c(O)c2; CC(C)(Cc1ccc(cc1)O)NCC(c2c
    cc(c(c2)O)O)O    		 4-[(1R)-1-hydroxy-2-{[1-(4-hydroxyphenyl)-2-methylpropan-2-yl]amino}ethyl]benzene-1,2-diol
    47416 XQD 1 C40 H66 N11 O32 P5 S InChI=1S/C40H66N11O32P5S/
    c1-17-23(27(56)24(47-18(2
    )52)37(77-17)81-88(72,73)
    83-86(68,69)74-12-19-26(5
    5)28(57)35(78-19)50-10-7-
    22(54)48-38(50)61)49-40(5
    ,62)89-11-9-42-21(53)6-8-
    43-34(60)31(59)39(3,4)14-
    76-87(70,71)82-85(66,67)7
    5-13-20-30(80-84(63,64)65
    )29(58)36(79-20)51-16-46-
    25-32(41)44-15-45-33(25)5
    1/h7,10,15-17,19-20,23-24
    ,26-31,35-37,49,55-59,62H
    ,6,8-9,11-14H2,1-5H3,(H,4
    2,53)(H,43,60)(H,47,52)(H
    ,66,67)(H,68,69)(H,70,71)
    (H,72,73)(H2,41,44,45)(H,
    48,54,61)(H2,63,64,65)/t1
    7-,19-,20-,23-,24-,26-,27
    +,28-,29-,30-,31+,35-,36-
    ,37-,40+/m1/s1;
    CHRNLGHDEXUXFL-IOFFXKHASA-N    		 N6(C5C(C(C(COP(OP(OC4OC(C(NC(SCCNC(=O)CC
    NC(=O)C(O)C(C)(C)COP(O)(=O)OP(O)(=O)OCC1
    C(C(O)C(O1)n2c3c(nc2)c(N)ncn3)OP(O)(=O)O
    )(C)O)C(O)C4NC(C)=O)C)(O)=O)(O)=O)O5)O)O
    )C(NC(C=C6)=O)=O; CC1C(C(C(C(O1)OP(=O)(O
    )OP(=O)(O)OCC2C(C(C(O2)N3C=CC(=O)NC3=O)O
    )O)NC(=O)C)O)NC(C)(O)SCCNC(=O)CCNC(=O)C(
    C(C)(C)COP(=O)(O)OP(=O)(O)OCC4C(C(C(O4)n
    5cnc6c5ncnc6N)O)OP(=O)(O)O)O; C[C@@H]1[C
    @H]([C@@H]([C@H]([C@H](O1)OP(=O)(O)OP(=O
    )(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=C
    C(=O)NC3=O)O)O)NC(=O)C)O)N[C@@](C)(O)SCC
    NC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP
    (=O)(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)n5
    cnc6c5ncnc6N)O)OP(=O)(O)O)O; C[CH]1O[CH]
    (O[P](O)(=O)O[P](O)(=O)OC[CH]2O[CH]([CH]
    (O)[CH]2O)N3C=CC(=O)NC3=O)[CH](NC(C)=O)[
    CH](O)[CH]1N[C](C)(O)SCCNC(=O)CCNC(=O)[C
    H](O)C(C)(C)CO[P](O)(=O)O[P](O)(=O)OC[CH
    ]4O[CH]([CH](O)[CH]4O[P](O)(O)=O)n5cnc6c
    (N)ncnc56; C[C@H]1O[C@H](O[P](O)(=O)O[P]
    (O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N
    3C=CC(=O)NC3=O)[C@H](NC(C)=O)[C@@H](O)[C
    @@H]1N[C@@](C)(O)SCCNC(=O)CCNC(=O)[C@H](
    O)C(C)(C)CO[P](O)(=O)O[P](O)(=O)OC[C@H]4
    O[C@H]([C@H](O)[C@@H]4O[P](O)(O)=O)n5cnc
    6c(N)ncnc56    		 [(2~{R},3~{R},4~{S},5~{S},6~{R})-3-acetamido-5-[[(1~{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-oxidanyl-ethyl]amino]-6-methyl-4-oxidanyl-oxan-2-yl] [[(2~{R},3~{S},4~{R},5~{R})-5-[2,4-bis(oxidanylidene)pyrimidin-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] hydrogen phosphate
    47417 XQE 1 C25 H27 F N6 O6 S InChI=1S/C25H27FN6O6S/c1-
    13(32-10-16(30-31-32)9-28
    -24(34)20(27)11-33)17-4-3
    -5-18-21(23(25(35)36)29-2
    2(17)18)14-6-7-15(19(26)8
    -14)12-39(2,37)38/h3-8,10
    ,13,20,29,33H,9,11-12,27H
    2,1-2H3,(H,28,34)(H,35,36
    )/t13-,20-/m0/s1;
    DNEFDWMYNRBXRW-RBZFPXEDSA-N    		 CC(c1cccc2c1[nH]c(c2c3ccc(c(c3)F)CS(=O)(
    =O)C)C(=O)O)n4cc(nn4)CNC(=O)C(CO)N; C[CH
    ](n1cc(CNC(=O)[CH](N)CO)nn1)c2cccc3c2[nH
    ]c(C(O)=O)c3c4ccc(C[S](C)(=O)=O)c(F)c4;
    C[C@H](n1cc(CNC(=O)[C@@H](N)CO)nn1)c2ccc
    c3c2[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(nn4)CNC(=O)
    [C@H](CO)N    		 7-[(1~{S})-1-[4-[[[(2~{S})-2-azanyl-3-oxidanyl-propanoyl]amino]methyl]-1,2,3-triazol-1-yl]ethyl]-3-[3-fluoranyl-4-(methylsulfonylmethyl)phenyl]-1~{H}-indole-2-carboxylic acid
    47418 XQF 2 C22 H21 Cl F6 N4 O3 InChI=1S/C22H21ClF6N4O3/c
    1-20(13-10-30-12-31-11-13
    ,19(35)32-14-6-8-21(25,26
    )9-7-14)33(18(34)17(23)24
    )15-2-4-16(5-3-15)36-22(2
    7,28)29/h2-5,10-12,14,17H
    ,6-9H2,1H3,(H,32,35)/t17-
    ,20-/m1/s1;
    IFNDNNAQPGBKRX-YLJYHZDGSA-N    		 C[C](N(C(=O)[CH](F)Cl)c1ccc(OC(F)(F)F)cc
    1)(C(=O)NC2CCC(F)(F)CC2)c3cncnc3; CC(c1c
    ncnc1)(C(=O)NC2CCC(CC2)(F)F)N(c3ccc(cc3)
    OC(F)(F)F)C(=O)C(F)Cl; C[C@@](c1cncnc1)(
    C(=O)NC2CCC(CC2)(F)F)N(c3ccc(cc3)OC(F)(F
    )F)C(=O)C(F)Cl; C[C@](N(C(=O)[C@@H](F)Cl
    )c1ccc(OC(F)(F)F)cc1)(C(=O)NC2CCC(F)(F)C
    C2)c3cncnc3    		 (2~{R})-~{N}-[4,4-bis(fluoranyl)cyclohexyl]-2-[(2-chloranyl-2-fluoranyl-ethanoyl)-[4-(trifluoromethyloxy)phenyl]amino]-2-pyrimidin-5-yl-propanamide
    47419 XQG
    CHEMBL1178
    ZINC000018113502    		 1 C6 H6 N4 S InChI=1S/C6H6N4S/c1-11-6-
    4-5(8-2-7-4)9-3-10-6/h2-3
    H,1H3,(H,7,8,9,10);
    UIJIQXGRFSPYQW-UHFFFAOYSA-N    		 CSc1ncnc2[nH]cnc12; CSc1c2c([nH]cn2)ncn1 6-METHYLSULFANYL-9H-PURINE
    47420 XQI
    CHEMBL540934
    ZINC000000395571    		 2 C9 H10 O4 InChI=1S/C9H10O4/c1-13-9(
    12)4-6-2-7(10)5-8(11)3-6/
    h2-3,5,10-11H,4H2,1H3;
    LMLSBPHXMGSGCR-UHFFFAOYSA-N    		 COC(=O)Cc1cc(O)cc(O)c1; COC(=O)Cc1cc(cc(
    c1)O)O; O=C(OC)Cc1cc(O)cc(O)c1    		 METHYL 2-(3,5-DIHYDROXYPHENYL)ETHANOATE
    47421 XQJ
    ZINC000001672847    		 2 C7 H7 I InChI=1S/C7H7I/c1-6-3-2-4
    -7(8)5-6/h2-5H,1H3;
    VLCPISYURGTGLP-UHFFFAOYSA-N    		 Cc1cccc(c1)I; Cc1cc(ccc1)I; Cc1cccc(I)c1 1-iodo-3-methylbenzene;
    3-iodotoluene
    47422 XQK 2 C9 H9 N3 O3 InChI=1S/C9H9N3O3/c1-5-7(
    9(13)14-2)8(12-11-5)6-3-4
    -10-15-6/h3-4H,1-2H3,(H,1
    1,12);
    ATKIWUMRVKGZOO-UHFFFAOYSA-N    		 COC(=O)c1c(C)n[nH]c1c2oncc2; Cc1c(c([nH]
    n1)c2ccno2)C(=O)OC; O=C(OC)c2c(nnc2c1onc
    c1)C    		 METHYL 5-ISOXAZOL-5-YL-3-METHYL-1H-PYRAZOLE-4-CARBOXYLATE
    47423 XQL 2 C23 H24 F2 N6 O3 InChI=1S/C23H24F2N6O3/c1-
    13(2)31-8-5-18(30-31)15-1
    2-28-22-20(15)19(4-6-26-2
    2)34-21-16(24)10-14(11-17
    (21)25)29-23(32)27-7-9-33
    -3/h4-6,8,10-13H,7,9H2,1-
    3H3,(H,26,28)(H2,27,29,32
    );
    AMSRRTXLQMAOQA-UHFFFAOYSA-N    		 CC(C)n1ccc(n1)c2c[nH]c3c2c(ccn3)Oc4c(cc(
    cc4F)NC(=O)NCCOC)F; COCCNC(=O)Nc1cc(F)c(
    Oc2ccnc3[nH]cc(c4ccn(n4)C(C)C)c23)c(F)c1    		 1-[3,5-bis(fluoranyl)-4-[[3-(1-propan-2-ylpyrazol-3-yl)-1~{H}-pyrrolo[2,3-b]pyridin-4-yl]oxy]phenyl]-3-(2-methoxyethyl)urea
    47424 XQM
    ZINC000001003750    		 2 C7 H7 I InChI=1S/C7H7I/c1-6-2-4-7
    (8)5-3-6/h2-5H,1H3;
    UDHAWRUAECEBHC-UHFFFAOYSA-N    		 Cc1ccc(cc1)I; Cc1ccc(I)cc1 1-iodo-4-methylbenzene;
    4-iodotoluene
    47425 XQN 3 C14 H13 B Cl N O4 S InChI=1S/C14H14BClNO4S/c1
    6-10-5-7-11(8-6-10)22(19,
    20)17-9-14-12-3-1-2-4-13(
    12)15(18)21-14/h1-8,14-15
    ,17-18H,9H2/q-1/t14-,15-/
    m1/s1;
    DXTRMTXHWZFCQA-HUUCEWRRSA-N    		 [B-]1(c2ccccc2[C@H](O1)CNS(=O)(=O)c3ccc(
    cc3)Cl)O; [B-]1(c2ccccc2C(O1)CNS(=O)(=O)
    c3ccc(cc3)Cl)O; O[B-]1O[CH](CN[S](=O)(=O
    )c2ccc(Cl)cc2)c3ccccc13; O[B-]1O[C@H](CN
    [S](=O)(=O)c2ccc(Cl)cc2)c3ccccc13    		 4-chloranyl-N-[[(3S)-1-oxidanyl-3H-2,1$l^{4}-benzoxaborol-3-yl]methyl]benzenesulfonamide
    47426 XQO
    ZINC000263620820    		 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+/m0/s1;
    NZYWNYJYZSBEBH-JULQROHOSA-N    		 CCCCCN1[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]
    1CC(=O)NC; CCCCCN1C(C(C(C1CO)O)O)CC(=O)N
    C; 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-[(2S,3S,4R,5R)-5-(hydroxymethyl)-3,4-bis(oxidanyl)-1-pentyl-pyrrolidin-2-yl]-N-methyl-ethanamide
    47427 XQP 6 C20 H22 N6 O10 S InChI=1S/C20H22N6O10S/c1-
    26-19(23-24-25-26)37-8-10
    -7-36-17(21-13(10)16(31)3
    2)20(35-2,18(33)34)22-14(
    28)12(15(29)30)9-3-5-11(2
    7)6-4-9/h3-6,12,17,21,27H
    ,7-8H2,1-2H3,(H,22,28)(H,
    29,30)(H,31,32)(H,33,34)/
    t12-,17-,20-/m1/s1;
    BNVHAJAUCCPJNC-WYAVIUHXSA-N    		 Cn1c(nnn1)SCC2=C(N[C@H](OC2)[C@@](C(=O)O
    )(NC(=O)[C@@H](c3ccc(cc3)O)C(=O)O)OC)C(=
    O)O; Cn1c(nnn1)SCC2=C(NC(OC2)C(C(=O)O)(N
    C(=O)C(c3ccc(cc3)O)C(=O)O)OC)C(=O)O; CO[
    C](NC(=O)[CH](C(O)=O)c1ccc(O)cc1)([CH]2N
    C(=C(CO2)CSc3nnnn3C)C(O)=O)C(O)=O; C(O)(
    C(NC(=O)C(C(=O)O)c1ccc(cc1)O)(C2OCC(=C(C
    (O)=O)N2)CSc3n(C)nnn3)OC)=O; CO[C@](NC(=
    O)[C@H](C(O)=O)c1ccc(O)cc1)([C@@H]2NC(=C
    (CO2)CSc3nnnn3C)C(O)=O)C(O)=O    		 (2R)-2-[(R)-carboxy{[(2R)-2-carboxy-2-(4-hydroxyphenyl)acetyl]amino}methoxymethyl]-5-{[(1-methyl-1H-tetrazol-5-yl)sulfanyl]methyl}-3,6-dihydro-2H-1,3-oxazine-4-carboxylic acid
    47428 XQQ
    CHEMBL6004935    		 1 C26 H25 N7 O2 InChI=1S/C26H25N7O2/c1-2-
    6-21(34)32-15-5-7-19(32)2
    5-31-22(23-24(27)29-14-16
    -33(23)25)17-9-11-18(12-1
    0-17)26(35)30-20-8-3-4-13
    -28-20/h2-4,6,8-14,16,19H
    ,5,7,15H2,1H3,(H2,27,29)(
    H,28,30,35)/b6-2+/t19-/m0
    /s1;
    VSFINVOSLLRTIP-JYFUDLLOSA-N    		 C\C=C\C(=O)N1CCC[C@H]1c2nc(c3ccc(cc3)C(=
    O)Nc4ccccn4)c5n2ccnc5N; CC=CC(=O)N1CCC[C
    H]1c2nc(c3ccc(cc3)C(=O)Nc4ccccn4)c5n2ccn
    c5N; C/C=C/C(=O)N1CCC[C@H]1c2nc(c3n2ccnc
    3N)c4ccc(cc4)C(=O)Nc5ccccn5; O=C(\C=C\C)
    N1CCCC1c1nc(c2ccc(cc2)C(=O)Nc2ccccn2)c2n
    1ccnc2N; CC=CC(=O)N1CCCC1c2nc(c3n2ccnc3N
    )c4ccc(cc4)C(=O)Nc5ccccn5    		 4-[(4S)-8-amino-3-{(2S)-1-[(2E)-but-2-enoyl]pyrrolidin-2-yl}imidazo[1,5-a]pyrazin-1-yl]-N-(pyridin-2-yl)benzamide;
    4-{(4S)-8-amino-3-[(2S)-1-(but-2-ynoyl)pyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl}-N-(pyridin-2-yl)benzamide
    47429 XQR 1 C22 H19 F3 N4 O3 S2 InChI=1S/C22H19F3N4O3S2/c
    23-22(24,25)15-3-1-14(2-4
    -15)11-20-18-12-29(10-9-1
    9(18)27-13-28-20)21(30)33
    -16-5-7-17(8-6-16)34(26,3
    1)32/h1-8,13H,9-12H2,(H2,
    26,31,32);
    LGZAAWJQNNMFFC-UHFFFAOYSA-N    		 c1cc(ccc1Cc2c3c(ncn2)CCN(C3)C(=O)Sc4ccc(
    cc4)S(=O)(=O)N)C(F)(F)F; N[S](=O)(=O)c1c
    cc(SC(=O)N2CCc3ncnc(Cc4ccc(cc4)C(F)(F)F)
    c3C2)cc1; FC(F)(F)c1ccc(cc1)Cc1ncnc2CCN(
    Cc12)C(=O)Sc1ccc(cc1)S(N)(=O)=O    		 S-(4-sulfamoylphenyl) 4-{[4-(trifluoromethyl)phenyl]methyl}-7,8-dihydropyrido[4,3-d]pyrimidine-6(5H)-carbothioate
    47430 XQS
    CHEMBL65267    		 8 C18 H24 N4 O5 InChI=1S/C18H24N4O5/c1-11
    (21-17(25)13-4-2-12(3-5-1
    3)16(19)20)18(26)22-8-6-1
    4(7-9-22)27-10-15(23)24/h
    2-5,11,14H,6-10H2,1H3,(H3
    ,19,20)(H,21,25)(H,23,24)
    /t11-/m0/s1;
    BHOGTSLQMNCJHA-NSHDSACASA-N    		 C1(OCC(O)=O)CCN(CC1)C(=O)C(NC(c2ccc(/C(N
    )=N)cc2)=O)C; C[C@H](NC(=O)c1ccc(cc1)C(N
    )=N)C(=O)N2CCC(CC2)OCC(O)=O; [H]/N=C(/c1
    ccc(cc1)C(=O)N[C@@H](C)C(=O)N2CCC(CC2)OC
    C(=O)O)\N; C[CH](NC(=O)c1ccc(cc1)C(N)=N)
    C(=O)N2CCC(CC2)OCC(O)=O; CC(C(=O)N1CCC(C
    C1)OCC(=O)O)NC(=O)c2ccc(cc2)C(=N)N    		 sibrafiban (active form);
    ({1-[N-(4-carbamimidoylbenzene-1-carbonyl)-L-alanyl]piperidin-4-yl}oxy)acetic acid;
    Ro-44-3888
    47431 XQT
    CHEMBL2431192    		 6 C19 H19 F N2 O2 InChI=1S/C19H19FN2O2/c1-1
    3(19(2,3)24)22-18(23)17-1
    0-9-15(12-21-17)8-7-14-5-
    4-6-16(20)11-14/h4-6,9-13
    ,24H,1-3H3,(H,22,23)/t13-
    /m1/s1;
    ZPKZAFDYFVJULO-CYBMUJFWSA-N    		 C[C@H](C(C)(C)O)NC(=O)c1ccc(cn1)C#Cc2ccc
    c(c2)F; C[CH](NC(=O)c1ccc(cn1)C#Cc2cccc(
    F)c2)C(C)(C)O; CC(C(C)(C)O)NC(=O)c1ccc(c
    n1)C#Cc2cccc(c2)F; C[C@@H](NC(=O)c1ccc(c
    n1)C#Cc2cccc(F)c2)C(C)(C)O    		 VU0424465;
    5-[2-(3-fluorophenyl)ethynyl]-~{N}-[(2~{R})-3-methyl-3-oxidanyl-butan-2-yl]pyridine-2-carboxamide
    47432 XQU 1 C11 H14 Cl2 N2 O4 InChI=1S/C11H14Cl2N2O4/c1
    2-10(13)11(18)14-8(5-16)9
    (17)6-1-3-7(15-19)4-2-6/h
    1-4,8-10,15-17,19H,5H2,(H
    ,14,18)/t8-,9-/m1/s1;
    BLAGYAGCQKHABH-RKDXNWHRSA-N    		 c1cc(ccc1C(C(CO)NC(=O)C(Cl)Cl)O)NO; ONc1
    ccc(cc1)C(O)C(CO)NC(=O)C(Cl)Cl; c1cc(ccc
    1[C@H]([C@@H](CO)NC(=O)C(Cl)Cl)O)NO; OC[
    CH](NC(=O)C(Cl)Cl)[CH](O)c1ccc(NO)cc1; O
    C[C@@H](NC(=O)C(Cl)Cl)[C@H](O)c1ccc(NO)c
    c1    		 nitrosochloramphenicol;
    2,2-dichloro-N-{(1R,2R)-1,3-dihydroxy-1-[4-(hydroxyamino)phenyl]propan-2-yl}acetamide
    47433 XQV 1 C21 H19 N5 O InChI=1S/C21H19N5O/c1-2-1
    9(27)22-16-10-6-11-17(14-
    16)23-21-24-20-18(12-7-13
    -26(20)25-21)15-8-4-3-5-9
    -15/h3-14H,2H2,1H3,(H,22,
    27)(H,23,25);
    LFWOSNJNBDQUPD-UHFFFAOYSA-N    		 c1(cccc(NC(CC)=O)c1)Nc3nn4cccc(c2ccccc2)
    c4n3; CCC(=O)Nc1cccc(Nc2nn3cccc(c4ccccc4
    )c3n2)c1; CCC(=O)Nc1cccc(c1)Nc2nc3c(cccn
    3n2)c4ccccc4    		 N-{3-[(8-phenyl[1,2,4]triazolo[1,5-a]pyridin-2-yl)amino]phenyl}propanamide
    47434 XQW
    CHEMBL6031789    		 1 C23 H26 F3 N7 O5 S2 InChI=1S/C23H26F3N7O5S2/c
    1-16-28-30-33(29-16)15-18
    -14-19(23(24,25)26)4-2-17
    (18)3-9-22(34)31-10-12-32
    (13-11-31)40(37,38)21-7-5
    -20(6-8-21)39(27,35)36/h2
    ,4-8,14H,3,9-13,15H2,1H3,
    (H2,27,35,36);
    MYBWJHNUYIIVMQ-UHFFFAOYSA-N    		 Cc1nnn(Cc2cc(ccc2CCC(=O)N3CCN(CC3)[S](=O
    )(=O)c4ccc(cc4)[S](N)(=O)=O)C(F)(F)F)n1;
    NS(=O)(=O)c1ccc(cc1)S(=O)(=O)N1CCN(CC1)
    C(=O)CCc1ccc(cc1Cn1nc(C)nn1)C(F)(F)F; Cc
    1nnn(n1)Cc2cc(ccc2CCC(=O)N3CCN(CC3)S(=O)
    (=O)c4ccc(cc4)S(=O)(=O)N)C(F)(F)F    		 4-[4-(3-{2-[(5-methyl-2H-tetrazol-2-yl)methyl]-4-(trifluoromethyl)phenyl}propanoyl)piperazine-1-sulfonyl]benzene-1-sulfonamide
    47435 XQX 2 C25 H30 N6 O InChI=1S/C25H30N6O/c32-25
    (20-1-2-20)30-15-13-29(14
    -16-30)23-7-8-27-31-18-21
    (17-24(23)31)19-3-5-22(6-
    4-19)28-11-9-26-10-12-28/
    h3-8,17-18,20,26H,1-2,9-1
    6H2;
    DCXFSRBQKGWSAK-UHFFFAOYSA-N    		 c1cc(ccc1c2cc3c(ccnn3c2)N4CCN(CC4)C(=O)C
    5CC5)N6CCNCC6; O=C(C1CC1)N1CCN(CC1)c1ccn
    n2cc(cc12)c1ccc(cc1)N1CCNCC1; O=C(C1CC1)
    N2CCN(CC2)c3ccnn4cc(cc34)c5ccc(cc5)N6CCN
    CC6    		 cyclopropyl(4-{(8R)-6-[4-(piperazin-1-yl)phenyl]pyrrolo[1,2-b]pyridazin-4-yl}piperazin-1-yl)methanone
    47436 XQY 20 C11 H26 N O3 P InChI=1S/C11H26NO3P/c1-3-
    5-8-12(9-6-4-2)10-7-11-16
    (13,14)15/h3-11H2,1-2H3,(
    H2,13,14,15);
    XATRQYYMOIGUKL-UHFFFAOYSA-N    		 CCCCN(CCCC)CCC[P](O)(O)=O; C(CCP(O)(O)=O
    )N(CCCC)CCCC; CCCCN(CCCC)CCCP(=O)(O)O    		 [3-(dibutylamino)propyl]phosphonic acid
    47437 XQZ
    CHEMBL555486
    DB16957
    ZINC000001754610    		 2 C4 H11 N O InChI=1S/C4H11NO/c1-4(2,3
    )5-6/h5-6H,1-3H3;
    XWESXZZECGOXDQ-UHFFFAOYSA-N    		 CC(C)(C)NO N-T-Butylhydroxylamine;
    N-hydroxy-2-methylpropan-2-amine
    47438 XR0 1 C24 H27 F4 N7 O3 S InChI=1S/C24H27F4N7O3S/c1
    -16-30-32-35(31-16)15-19-
    12-20(24(26,27)28)5-2-17(
    19)4-7-23(36)34-10-8-33(9
    -11-34)14-18-3-6-21(13-22
    (18)25)39(29,37)38/h2-3,5
    -6,12-13H,4,7-11,14-15H2,
    1H3,(H2,29,37,38);
    KMNIEMJCFHTJEC-UHFFFAOYSA-N    		 Cc1nnn(Cc2cc(ccc2CCC(=O)N3CCN(CC3)Cc4ccc
    (cc4F)[S](N)(=O)=O)C(F)(F)F)n1; Cc1nnn(n
    1)Cc2cc(ccc2CCC(=O)N3CCN(CC3)Cc4ccc(cc4F
    )S(=O)(=O)N)C(F)(F)F; NS(=O)(=O)c1ccc(CN
    2CCN(CC2)C(=O)CCc2ccc(cc2Cn2nc(C)nn2)C(F
    )(F)F)c(F)c1    		 3-fluoro-4-{[4-(3-{2-[(5-methyl-2H-tetrazol-2-yl)methyl]-4-(trifluoromethyl)phenyl}propanoyl)piperazin-1-yl]methyl}benzene-1-sulfonamide
    47439 XR1
    CHEMBL3609327
    DB31734
    ZINC000098209617    		 1 C29 H28 Cl N7 O S InChI=1S/C29H28ClN7OS/c1-
    3-37-27-20(14-24(28(37)38
    )23-9-4-19(15-25(23)30)26
    -17-31-18-39-26)16-32-29(
    34-27)33-21-5-7-22(8-6-21
    )36-12-10-35(2)11-13-36/h
    4-9,14-18H,3,10-13H2,1-2H
    3,(H,32,33,34);
    DHUJCQOUWQMVCG-UHFFFAOYSA-N    		 CCN1C(=O)C(=Cc2cnc(Nc3ccc(cc3)N4CCN(C)CC
    4)nc12)c5ccc(cc5Cl)c6scnc6; CCN1c2c(cnc(
    n2)Nc3ccc(cc3)N4CCN(CC4)C)C=C(C1=O)c5ccc
    (cc5Cl)c6cncs6; O=C3N(c4nc(ncc4C=C3c2c(C
    l)cc(c1scnc1)cc2)Nc6ccc(N5CCN(C)CC5)cc6)
    CC    		 6-[2-chloro-4-(1,3-thiazol-5-yl)phenyl]-8-ethyl-2-{[4-(4-methylpiperazin-1-yl)phenyl]amino}pyrido[2,3-d]pyrimidin-7(8H)-one
    47440 XR2 0 C34 H38 N8 O2 InChI=1S/C34H34N8O2/c1-21
    -7-3-11-25-29(21)41-31-23
    (9-5-13-27(31)39-25)33(43
    )37-19-17-35-15-16-36-18-
    20-38-34(44)24-10-6-14-28
    -32(24)42-30-22(2)8-4-12-
    26(30)40-28/h3-14,35-36H,
    15-20H2,1-2H3,(H,37,43)(H
    ,38,44)/p+4;
    SFOADSRLCHRTKT-UHFFFAOYSA-R    		 Cc1cccc2nc3cccc(C(=O)NCC[NH2+]CC[NH2+]CC
    NC(=O)c4cccc5nc6cccc(C)c6[nH+]c45)c3[nH+
    ]c12; Cc1cccc2c1[nH+]c3c(cccc3n2)C(=O)NC
    C[NH2+]CC[NH2+]CCNC(=O)c4cccc5c4[nH+]c6c
    (cccc6n5)C; O=C(c2c1[nH+]c3c(cccc3nc1ccc
    2)C)NCC[NH2+]CC[NH2+]CCNC(=O)c5c4[nH+]c6
    c(nc4ccc5)cccc6C    		 1-METHYL-9-[12-(9-METHYLPHENAZIN-10-IUM-1-YL)-12-OXO-2,11-DIAZA-5,8-DIAZONIADODEC-1-ANOYL]PHENAZIN-10-IUM
    47441 XR3 1 C14 H13 B N2 O6 S InChI=1S/C14H14BN2O6S/c18
    -15-13-4-2-1-3-12(13)14(2
    3-15)9-16-24(21,22)11-7-5
    -10(6-8-11)17(19)20/h1-8,
    14-16,18H,9H2/q-1/t14-,15
    -/m1/s1;
    GBEOHIBOUUYNIJ-HUUCEWRRSA-N    		 [B-]1(c2ccccc2C(O1)CNS(=O)(=O)c3ccc(cc3)
    [N+](=O)[O-])O; [B-]1(c2ccccc2[C@H](O1)C
    NS(=O)(=O)c3ccc(cc3)[N+](=O)[O-])O; O[B-
    ]1O[CH](CN[S](=O)(=O)c2ccc(cc2)[N+]([O-]
    )=O)c3ccccc13; O[B-]1O[C@H](CN[S](=O)(=O
    )c2ccc(cc2)[N+]([O-])=O)c3ccccc13    		 N-[[(3S)-1-oxidanyl-3H-2,1-benzoxaborol-3-yl]methyl]-4-[oxidanyl(oxidanylidene)-$l^{4}-azanyl]benzenesulfonamide
    47442 XR4
    CHEMBL5206426    		 2 C68 H88 Cl2 F2 N14 O13 S2 InChI=1S/C68H88Cl2F2N14O1
    3S2/c1-43-41-73-65(81-61(
    43)75-49-11-15-53(69)57(3
    9-49)83-100(91,92)67(3,4)
    5)79-47-9-13-51(55(71)37-
    47)63(89)77-45-17-23-85(2
    4-18-45)59(87)21-27-95-29
    -31-97-33-35-99-36-34-98-
    32-30-96-28-22-60(88)86-2
    5-19-46(20-26-86)78-64(90
    )52-14-10-48(38-56(52)72)
    80-66-74-42-44(2)62(82-66
    )76-50-12-16-54(70)58(40-
    50)84-101(93,94)68(6,7)8/
    h9-16,37-42,45-46,83-84H,
    17-36H2,1-8H3,(H,77,89)(H
    ,78,90)(H2,73,75,79,81)(H
    2,74,76,80,82);
    VLYMRIROHVATMC-UHFFFAOYSA-N    		 Cc1cnc(nc1Nc2ccc(c(c2)NS(=O)(=O)C(C)(C)C
    )Cl)Nc3ccc(c(c3)F)C(=O)NC4CCN(CC4)C(=O)C
    COCCOCCOCCOCCOCCC(=O)N5CCC(CC5)NC(=O)c6c
    cc(cc6F)Nc7ncc(c(n7)Nc8ccc(c(c8)NS(=O)(=
    O)C(C)(C)C)Cl)C; Cc1cnc(Nc2ccc(c(F)c2)C(
    =O)NC3CCN(CC3)C(=O)CCOCCOCCOCCOCCOCCC(=O
    )N4CCC(CC4)NC(=O)c5ccc(Nc6ncc(C)c(Nc7ccc
    (Cl)c(N[S](=O)(=O)C(C)(C)C)c7)n6)cc5F)nc
    1Nc8ccc(Cl)c(N[S](=O)(=O)C(C)(C)C)c8; c6
    (C(NC5CCN(C(=O)CCOCCOCCOCCOCCOCCC(N1CCC(
    CC1)NC(=O)c2c(cc(cc2)Nc3ncc(c(n3)Nc4cc(c
    (cc4)Cl)NS(C(C)(C)C)(=O)=O)C)F)=O)CC5)=O
    )ccc(cc6F)Nc7nc(c(C)cn7)Nc8ccc(c(c8)NS(C
    (C)(C)C)(=O)=O)Cl    		 N,N'-[(1,19-dioxo-4,7,10,13,16-pentaoxanonadecane-1,19-diyl)di(piperidine-1,4-diyl)]bis(4-{[4-({3-[(tert-butylsulfonyl)amino]-4-chlorophenyl}amino)-5-methylpyrimidin-2-yl]amino}-2-fluorobenzamide)
    47443 XR6 1 C22 H22 F3 N5 O2 InChI=1S/C22H22F3N5O2/c1-
    16-26-28-30(27-16)15-18-1
    4-19(22(23,24)25)10-8-17(
    18)9-11-21(31)29(2)12-13-
    32-20-6-4-3-5-7-20/h3-11,
    14H,12-13,15H2,1-2H3;
    QJWDIKALSPGBCU-UHFFFAOYSA-N    		 Cc1nnn(n1)Cc2cc(ccc2/C=C/C(=O)N(C)CCOc3c
    cccc3)C(F)(F)F; Cc1nnn(n1)Cc2cc(ccc2C=CC
    (=O)N(C)CCOc3ccccc3)C(F)(F)F; CN(CCOc1cc
    ccc1)C(=O)C=Cc2ccc(cc2Cn3nnc(C)n3)C(F)(F
    )F; FC(F)(F)c1cc(Cn2nc(C)nn2)c(cc1)/C=C/
    C(=O)N(C)CCOc1ccccc1; CN(CCOc1ccccc1)C(=
    O)/C=C/c2ccc(cc2Cn3nnc(C)n3)C(F)(F)F    		 (2E)-N-methyl-3-{2-[(5-methyl-2H-tetrazol-2-yl)methyl]-4-(trifluoromethyl)phenyl}-N-(2-phenoxyethyl)prop-2-enamide
    47444 XR7
    CHEMBL5170488    		 6 C44 H50 N4 O11 S2 InChI=1S/C44H50N4O11S2/c1
    -5-60(51,52)45-31-15-17-4
    1(37(27-31)39-29-47(3)43(
    49)35-13-9-7-11-33(35)39)
    58-25-23-56-21-19-55-20-2
    2-57-24-26-59-42-18-16-32
    (46-61(53,54)6-2)28-38(42
    )40-30-48(4)44(50)36-14-1
    0-8-12-34(36)40/h7-18,27-
    30,45-46H,5-6,19-26H2,1-4
    H3;
    VGOFJMULWAVDMV-UHFFFAOYSA-N    		 c1(NS(CC)(=O)=O)ccc(c(c1)C=3c2ccccc2C(N(
    C=3)C)=O)OCCOCCOCCOCCOc4c(cc(cc4)NS(CC)(
    =O)=O)C5=CN(C)C(=O)c6ccccc56; CC[S](=O)(
    =O)Nc1ccc(OCCOCCOCCOCCOc2ccc(N[S](=O)(=O
    )CC)cc2C3=CN(C)C(=O)c4ccccc34)c(c1)C5=CN
    (C)C(=O)c6ccccc56; CCS(=O)(=O)Nc1ccc(c(c
    1)C2=CN(C(=O)c3c2cccc3)C)OCCOCCOCCOCCOc4
    ccc(cc4C5=CN(C(=O)c6c5cccc6)C)NS(=O)(=O)
    CC    		 N,N'-(oxybis{(ethane-2,1-diyl)oxyethane-2,1-diyloxy[3-(2-methyl-1-oxo-1,2-dihydroisoquinolin-4-yl)-4,1-phenylene]})di(ethane-1-sulfonamide)
    47445 XR8
    CHEMBL5083635    		 2 C28 H34 N4 O S InChI=1S/C28H34N4OS/c1-19
    -8-9-23(31-24-16-29-17-24
    )15-26(19)28(33)30-20(2)2
    1-6-5-7-22(14-21)27-11-10
    -25(34-27)18-32-12-3-4-13
    -32/h5-11,14-15,20,24,29,
    31H,3-4,12-13,16-18H2,1-2
    H3,(H,30,33)/t20-/m1/s1;
    ZTKSBNLNPMUGBL-HXUWFJFHSA-N    		 CC(NC(c1cc(ccc1C)NC2CNC2)=O)c5cc(c3sc(cc
    3)CN4CCCC4)ccc5; Cc1ccc(cc1C(=O)N[C@H](C
    )c2cccc(c2)c3ccc(s3)CN4CCCC4)NC5CNC5; Cc
    1ccc(cc1C(=O)NC(C)c2cccc(c2)c3ccc(s3)CN4
    CCCC4)NC5CNC5; C[CH](NC(=O)c1cc(NC2CNC2)
    ccc1C)c3cccc(c3)c4sc(CN5CCCC5)cc4; C[C@@
    H](NC(=O)c1cc(NC2CNC2)ccc1C)c3cccc(c3)c4
    sc(CN5CCCC5)cc4    		 5-[(azetidin-3-yl)amino]-2-methyl-N-[(1R)-1-(3-{5-[(pyrrolidin-1-yl)methyl]thiophen-2-yl}phenyl)ethyl]benzamide
    47446 XR9 2 C8 H6 B N O2 InChI=1S/C8H7BNO2/c10-5-8
    -6-3-1-2-4-7(6)9(11)12-8/
    h1-4,8-9,11H/q-1/t8-,9-/m
    1/s1;
    MIKWUCWNKLNUEG-RKDXNWHRSA-N    		 O[B-]1O[CH](C#N)c2ccccc12; [B-]1(c2ccccc
    2[C@H](O1)C#N)O; O[B-]1O[C@H](C#N)c2cccc
    c12; [B-]1(c2ccccc2C(O1)C#N)O    		 (9S)-7-oxidanyl-8-oxa-7-boranuidabicyclo[4.3.0]nona-1,3,5-triene-9-carbonitrile
    47447 XRA
    CHEMBL2
    DB00457
    ZINC000095616601    		 3 C19 H21 N5 O4 InChI=1S/C19H21N5O4/c1-26
    -15-10-12-13(11-16(15)27-
    2)21-19(22-17(12)20)24-7-
    5-23(6-8-24)18(25)14-4-3-
    9-28-14/h3-4,9-11H,5-8H2,
    1-2H3,(H2,20,21,22);
    IENZQIKPVFGBNW-UHFFFAOYSA-N    		 O=C(N3CCN(c2nc1cc(OC)c(OC)cc1c(n2)N)CC3)
    c4occc4; COc1cc2c(cc1OC)nc(nc2N)N3CCN(CC
    3)C(=O)c4ccco4; COc1cc2nc(nc(N)c2cc1OC)N
    3CCN(CC3)C(=O)c4occc4    		 2-[4-(furan-2-ylcarbonyl)piperazin-1-yl]-6,7-dimethoxyquinazolin-4-amine;
    Prazosin
    47448 XRB 1 C27 H27 N7 O3 S InChI=1S/C27H27N7O3S/c1-1
    9-15-21(5-4-9-28)16-20(2)
    26(19)37-25-8-10-30-27(32
    -25)31-23-6-7-24(22(17-23
    )18-29)33-11-13-34(14-12-
    33)38(3,35)36/h4-8,10,15-
    17H,11-14H2,1-3H3,(H,30,3
    1,32)/b5-4+;
    MMKBLGUSICHJOZ-SNAWJCMRSA-N    		 Cc1cc(cc(c1Oc2ccnc(n2)Nc3ccc(c(c3)C#N)N4
    CCN(CC4)S(=O)(=O)C)C)/C=C/C#N; Cc1cc(cc(
    c1Oc2ccnc(n2)Nc3ccc(c(c3)C#N)N4CCN(CC4)S
    (=O)(=O)C)C)C=CC#N; Cc1cc(C=CC#N)cc(C)c1
    Oc2ccnc(Nc3ccc(N4CCN(CC4)[S](C)(=O)=O)c(
    c3)C#N)n2; Cc1cc(\C=C\C#N)cc(C)c1Oc2ccnc
    (Nc3ccc(N4CCN(CC4)[S](C)(=O)=O)c(c3)C#N)
    n2; O=S(C)(=O)N1CCN(CC1)c1ccc(Nc2nc(Oc3c
    (C)cc(\C=C\C#N)cc3C)ccn2)cc1C#N    		 5-[(4-{4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy}pyrimidin-2-yl)amino]-2-[4-(methanesulfonyl)piperazin-1-yl]benzonitrile
    47449 XRC 1 C22 H18 Cl2 F N3 O InChI=1S/C22H18Cl2FN3O/c2
    3-18-6-3-15(9-19(18)24)11
    -22(29)28-8-7-20-17(12-28
    )21(27-13-26-20)10-14-1-4
    -16(25)5-2-14/h1-6,9,13H,
    7-8,10-12H2;
    IYTLJVIRDMPAQI-UHFFFAOYSA-N    		 c1cc(ccc1Cc2c3c(ncn2)CCN(C3)C(=O)Cc4ccc(
    c(c4)Cl)Cl)F; Fc1ccc(Cc2ncnc3CCN(Cc23)C(
    =O)Cc4ccc(Cl)c(Cl)c4)cc1; Clc1ccc(cc1Cl)
    CC(=O)N1CCc2ncnc(Cc3ccc(F)cc3)c2C1    		 2-(3,4-dichlorophenyl)-1-{4-[(4-fluorophenyl)methyl]-7,8-dihydropyrido[4,3-d]pyrimidin-6(5H)-yl}ethan-1-one
    47450 XRD
    CHEMBL1159650
    DB01013
    ZINC000003977767    		 1 C25 H32 Cl F O5 InChI=1S/C25H32ClFO5/c1-5
    -21(31)32-25(20(30)13-26)
    14(2)10-18-17-7-6-15-11-1
    6(28)8-9-22(15,3)24(17,27
    )19(29)12-23(18,25)4/h8-9
    ,11,14,17-19,29H,5-7,10,1
    2-13H2,1-4H3/t14-,17-,18-
    ,19-,22-,23-,24-,25-/m0/s
    1;
    CBGUOGMQLZIXBE-XGQKBEPLSA-N    		 CCC(=O)O[C@@]1([C@H](C[C@@H]2[C@@]1(C[C@
    @H]([C@]3([C@H]2CCC4=CC(=O)C=C[C@@]43C)F
    )O)C)C)C(=O)CCl; CCC(=O)O[C@@]1([C@@H](C
    )C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@
    @]3(F)[C@@H](O)C[C@]12C)C(=O)CCl; CCC(=O
    )OC1(C(CC2C1(CC(C3(C2CCC4=CC(=O)C=CC43C)
    F)O)C)C)C(=O)CCl; C1=CC(C=C3C1(C)C2(C(CC
    4(C(C2CC3)CC(C4(OC(CC)=O)C(CCl)=O)C)C)O)
    F)=O; CCC(=O)O[C]1([CH](C)C[CH]2[CH]3CCC
    4=CC(=O)C=C[C]4(C)[C]3(F)[CH](O)C[C]12C)
    C(=O)CCl    		 Clobetasol propionate;
    (8alpha,11beta,14beta,16alpha,17alpha)-21-chloro-9-fluoro-11-hydroxy-16-methyl-3,20-dioxopregna-1,4-dien-17-yl propanoate
    47451 XRE 0 C5 H9 N O3 InChI=1S/C5H9NO3/c7-4-2-1
    -3(6-4)5(8)9/h3-4,6-7H,1-
    2H2,(H,8,9)/t3-,4-/m0/s1;
    KYBXNPIASYUWLN-IMJSIDKUSA-N    		 O[C@H]1CC[C@H](N1)C(O)=O; C1CC(NC1C(=O)O
    )O; C1C[C@@H](N[C@@H]1C(=O)O)O; O[CH]1CC
    [CH](N1)C(O)=O    		 5-hydroxyproline;
    (2~{S},5~{S})-5-oxidanylpyrrolidine-2-carboxylic acid
    47452 XRF
    CHEMBL1674
    ZINC000013507072    		 2 C10 H17 N2 O14 P3 InChI=1S/C10H17N2O14P3/c1
    -5-3-12(10(15)11-9(5)14)8
    -2-6(13)7(24-8)4-23-28(19
    ,20)26-29(21,22)25-27(16,
    17)18/h3,6-8,13H,2,4H2,1H
    3,(H,19,20)(H,21,22)(H,11
    ,14,15)(H2,16,17,18)/t6-,
    7+,8+/m1/s1;
    NHVNXKFIZYSCEB-CSMHCCOUSA-N    		 CC1=CN([C@@H]2C[C@@H](O)[C@H](CO[P](O)(=
    O)O[P](O)(=O)O[P](O)(O)=O)O2)C(=O)NC1=O;
    CC1=CN([CH]2C[CH](O)[CH](CO[P](O)(=O)O[
    P](O)(=O)O[P](O)(O)=O)O2)C(=O)NC1=O; CC1
    =CN(C(=O)NC1=O)[C@@H]2C[C@H]([C@@H](O2)C
    OP(=O)(O)OP(=O)(O)OP(=O)(O)O)O; O=P(O)(O
    )OP(=O)(O)OP(=O)(O)OCC1OC(CC1O)N1C=C(C)C
    (=O)NC1=O; CC1=CN(C(=O)NC1=O)C2CC(C(O2)C
    OP(=O)(O)OP(=O)(O)OP(=O)(O)O)O    		 1-{2-deoxy-5-O-[(S)-hydroxy{[(S)-hydroxy(phosphonooxy)phosphoryl]oxy}phosphoryl]-beta-L-erythro-pentofuranosyl}-5-methylpyrimidine-2,4(1H,3H)-dione
    47453 XRG
    CHEMBL1236848    		 7 C4 H10 N4 O InChI=1S/C4H10N4O/c1-6-3(
    5)8-4(9)7-2/h1-2H3,(H4,5,
    6,7,8,9);
    KGCIDHJBLPVUNN-UHFFFAOYSA-N    		 [H]N=C(NC)NC(=O)NC; [H]/N=C(\NC)/NC(=O)N
    C; CNC(=N)NC(=O)NC; O=C(NC)NC(=[N@H])NC    		 1-methyl-3-(N-methylcarbamimidoyl)urea
    47454 XRH 2 C34 H29 Cl2 N7 O4 InChI=1S/C34H29Cl2N7O4/c1
    -40(2)31-26-13-11-20(35)1
    5-28(26)42(33(45)38-31)23
    -8-5-7-22(17-23)37-30(44)
    19-47-25-10-6-9-24(18-25)
    43-29-16-21(36)12-14-27(2
    9)32(41(3)4)39-34(43)46/h
    5-18H,19H2,1-4H3,(H,37,44
    );
    GOGVJELCHJYKRJ-UHFFFAOYSA-N    		 CN(C)C1=NC(=O)N(c2c1ccc(c2)Cl)c3cccc(c3)
    NC(=O)COc4cccc(c4)N5c6cc(ccc6C(=NC5=O)N(
    C)C)Cl; CN(C)C1=NC(=O)N(c2cccc(NC(=O)COc
    3cccc(c3)N4C(=O)N=C(N(C)C)c5ccc(Cl)cc45)
    c2)c6cc(Cl)ccc16    		 2-[3-[7-chloranyl-4-(dimethylamino)-2-oxidanylidene-quinazolin-1-yl]phenoxy]-~{N}-[3-[7-chloranyl-4-(dimethylamino)-2-oxidanylidene-quinazolin-1-yl]phenyl]ethanamide
    47455 XRI 1 C24 H30 N4 O3 InChI=1S/C24H30N4O3/c1-16
    -9-21(19(23(2,3)4)10-17(1
    6)12-25)31-13-18-11-20(27
    -26-18)22(29)28-7-5-24(14
    -28)6-8-30-15-24/h9-11H,5
    -8,13-15H2,1-4H3,(H,26,27
    )/t24-/m0/s1;
    RYNYQPKWTQAPAX-DEOSSOPVSA-N    		 CC(C)(C)c1cc(C#N)c(C)cc1OCc1cc([NH]n1)C(
    =O)N1CCC2(CCOC2)C1; Cc1cc(OCc2cc([nH]n2)
    C(=O)N3CC[C@]4(CCOC4)C3)c(cc1C#N)C(C)(C)
    C; Cc1cc(c(cc1C#N)C(C)(C)C)OCc2cc([nH]n2
    )C(=O)N3CCC4(C3)CCOC4; Cc1cc(c(cc1C#N)C(
    C)(C)C)OCc2cc([nH]n2)C(=O)N3CC[C@@]4(C3)
    CCOC4; Cc1cc(OCc2cc([nH]n2)C(=O)N3CC[C]4
    (CCOC4)C3)c(cc1C#N)C(C)(C)C    		 5-tert-butyl-2-methyl-4-({5-[(5S)-2-oxa-7-azaspiro[4.4]nonane-7-carbonyl]-1H-pyrazol-3-yl}methoxy)benzonitrile
    47456 XRJ
    ZINC000263620822    		 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+/m0/s1;
    NZYWNYJYZSBEBH-XKAARJIMSA-N    		 CCCCCN1[C@H]([C@H]([C@@H]([C@H]1CO)O)O)C
    C(=O)NC; CCCCCN1C(C(C(C1CO)O)O)CC(=O)NC;
    CCCCCN1[C@H](CO)[C@@H](O)[C@H](O)[C@@H]
    1CC(=O)NC; CCCCCN1[CH](CO)[CH](O)[CH](O)
    [CH]1CC(=O)NC    		 2-[(2S,3R,4R,5R)-5-(hydroxymethyl)-3,4-bis(oxidanyl)-1-pentyl-pyrrolidin-2-yl]-N-methyl-ethanamide
    47457 XRK 2 C38 H45 N9 O18 P2 InChI=1S/C38H45N9O18P2/c1
    -16-7-21-22(8-17(16)2)47-
    26(50)10-20(18-5-4-6-19(9
    -18)34(54)61-3)38(47)35(4
    3-37(56)44-36(38)55)45(21
    )11-23(48)28(51)24(49)12-
    62-66(57,58)65-67(59,60)6
    3-13-25-29(52)30(53)33(64
    -25)46-15-42-27-31(39)40-
    14-41-32(27)46/h4-9,14-15
    ,20,23-26,28-30,33,48-53H
    ,10-13H2,1-3H3,(H,57,58)(
    H,59,60)(H2,39,40,41)(H,4
    4,55,56)/t20-,23-,24+,25+
    ,26+,28-,29+,30+,33+,38-/
    m0/s1;
    OHUJIYYQWBQXIL-WFJCCZFFSA-N    		 COC(=O)c1cccc(c1)[C@@H]2C[C@@H](O)N3c4cc
    (C)c(C)cc4N(C[C@H](O)[C@H](O)[C@H](O)CO[
    P](O)(=O)O[P](O)(=O)OC[C@H]5O[C@H]([C@H]
    (O)[C@@H]5O)n6cnc7c(N)ncnc67)C8=NC(=O)NC
    (=O)[C@@]238; COC(=O)c1cccc(c1)[CH]2C[CH
    ](O)N3c4cc(C)c(C)cc4N(C[CH](O)[CH](O)[CH
    ](O)CO[P](O)(=O)O[P](O)(=O)OC[CH]5O[CH](
    [CH](O)[CH]5O)n6cnc7c(N)ncnc67)C8=NC(=O)
    NC(=O)[C]238; Cc1cc2c(cc1C)N3C(CC(C34C(=
    O)NC(=O)N=C4N2CC(C(C(COP(=O)(O)OP(=O)(O)
    OCC5C(C(C(O5)n6cnc7c6ncnc7N)O)O)O)O)O)c8
    cccc(c8)C(=O)OC)O; Cc1cc2c(cc1C)N3[C@@H]
    (C[C@H]([C@]34C(=O)NC(=O)N=C4N2C[C@@H]([
    C@@H]([C@@H](COP(=O)(O)OP(=O)(O)OC[C@@H]
    5[C@H]([C@H]([C@@H](O5)n6cnc7c6ncnc7N)O)
    O)O)O)O)c8cccc(c8)C(=O)OC)O; O=C(OC)c1cc
    cc(c1)C1CC(O)N2c3cc(C)c(C)cc3N(CC(O)C(O)
    C(O)COP(=O)(O)OP(=O)(O)OCC3OC(n4cnc5c(N)
    ncnc54)C(O)C3O)C3=NC(=O)NC(=O)C123    		 methyl 3-{(1R,3S,3aS,13R)-8-[(2S,3S,4R)-5-{[(S)-{[(S)-{[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]oxy}-2,3,4-trihydroxypentyl]-1-hydroxy-10,11-dimethyl-4,6-dioxo-2,3,4,5,6,8-hexahydro-1H-benzo[g]pyrrolo[2,1-e]pteridin-3-yl}benzoate (non-preferred name)
    47458 XRL
    CHEMBL5427651    		 1 C25 H21 N7 O InChI=1S/C25H21N7O/c1-16-
    12-19(4-3-10-26)13-17(2)2
    3(16)32-11-9-22(33)30-21-
    15-28-25(31-24(21)32)29-2
    0-7-5-18(14-27)6-8-20/h3-
    8,12-13,15H,9,11H2,1-2H3,
    (H,30,33)(H,28,29,31)/b4-
    3+;
    CXONFCILERVPJH-ONEGZZNKSA-N    		 N#Cc1ccc(cc1)Nc1nc2c(NC(=O)CCN2c2c(C)cc(
    \C=C\C#N)cc2C)cn1; Cc1cc(cc(c1N2CCC(=O)N
    c3c2nc(nc3)Nc4ccc(cc4)C#N)C)/C=C/C#N; Cc
    1cc(C=CC#N)cc(C)c1N2CCC(=O)Nc3cnc(Nc4ccc
    (cc4)C#N)nc23; Cc1cc(/C=C/C#N)cc(C)c1N2C
    CC(=O)Nc3cnc(Nc4ccc(cc4)C#N)nc23; Cc1cc(
    cc(c1N2CCC(=O)Nc3c2nc(nc3)Nc4ccc(cc4)C#N
    )C)C=CC#N    		 4-[(9-{4-[(E)-2-cyanoethenyl]-2,6-dimethylphenyl}-6-oxo-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]benzonitrile
    47459 XRM
    CHEMBL5171039    		 4 C19 H25 F N4 O S InChI=1S/C19H25FN4OS/c20-
    15-9-13(22-12-3-1-2-4-12)
    10-16-18(15)19(25)24-17(2
    3-16)11-26-14-5-7-21-8-6-
    14/h9-10,12,14,21-22H,1-8
    ,11H2,(H,23,24,25);
    YZDTVOCBHYWUNM-UHFFFAOYSA-N    		 c1c(cc(c2c1N=C(NC2=O)CSC3CCNCC3)F)NC4CCC
    C4; c23c(N=C(CSC1CCNCC1)NC2=O)cc(cc3F)NC
    4CCCC4; Fc1cc(NC2CCCC2)cc3N=C(CSC4CCNCC4
    )NC(=O)c13    		 7-(cyclopentylamino)-5-fluoro-2-{[(piperidin-4-yl)sulfanyl]methyl}quinazolin-4(3H)-one
    47460 XRN
    CHEMBL6005908    		 1 C21 H27 F3 N4 O6 S InChI=1S/C21H27F3N4O6S/c2
    2-21(23,24)34-17-3-1-14(2
    -4-17)13-33-20(30)28-11-1
    5-9-27(10-16(15)12-28)19(
    29)26-7-5-18(6-8-26)35(25
    ,31)32/h1-4,15-16,18H,5-1
    3H2,(H2,25,31,32);
    NBLCCWNRAJIHHT-UHFFFAOYSA-N    		 c1cc(ccc1COC(=O)N2CC3CN(CC3C2)C(=O)N4CCC
    (CC4)S(=O)(=O)N)OC(F)(F)F; N[S](=O)(=O)C
    1CCN(CC1)C(=O)N2C[C@H]3CN(C[C@@H]3C2)C(=
    O)OCc4ccc(OC(F)(F)F)cc4; N[S](=O)(=O)C1C
    CN(CC1)C(=O)N2C[CH]3CN(C[CH]3C2)C(=O)OCc
    4ccc(OC(F)(F)F)cc4; c1cc(ccc1COC(=O)N2C[
    C@@H]3CN(C[C@H]3C2)C(=O)N4CCC(CC4)S(=O)(
    =O)N)OC(F)(F)F; NS(=O)(=O)C1CCN(CC1)C(=O
    )N1CC2CN(CC2C1)C(=O)OCc1ccc(OC(F)(F)F)cc
    1    		 [4-(trifluoromethoxy)phenyl]methyl (3aR,6aS)-5-(4-sulfamoylpiperidine-1-carbonyl)hexahydropyrrolo[3,4-c]pyrrole-2(1H)-carboxylate
    47461 XRO
    CHEMBL3990961
    ZINC000095920758    		 2 C15 H13 N3 O4 InChI=1S/C15H13N3O4/c16-8
    -7-10-3-1-9(2-4-10)5-6-11
    -12(14(20)21)17-15(22)18-
    13(11)19/h1-4H,5-7H2,(H,2
    0,21)(H2,17,18,19,22);
    HLSGPFKGIFERQZ-UHFFFAOYSA-N    		 c1cc(ccc1CCC2=C(NC(=O)NC2=O)C(=O)O)CC#N;
    O=C1NC(C(=O)O)=C(C(=O)N1)CCc2ccc(cc2)CC
    #N; OC(=O)C1=C(CCc2ccc(CC#N)cc2)C(=O)NC(
    =O)N1    		 5-{2-[4-(cyanomethyl)phenyl]ethyl}-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid
    47462 XRP
    CHEMBL1452107
    ZINC000002124138    		 2 C16 H15 N3 S InChI=1S/C16H15N3S/c1-13-
    7-9-14(10-8-13)11-20-16-1
    7-12-19(18-16)15-5-3-2-4-
    6-15/h2-10,12H,11H2,1H3;
    JAVBFNWBMPZICK-UHFFFAOYSA-N    		 Cc1ccc(CSc2ncn(n2)c3ccccc3)cc1; Cc1ccc(c
    c1)CSc2ncn(n2)c3ccccc3; c1cccc(c1)n2cnc(
    n2)SCc3ccc(cc3)C    		 3-{[(4-methylphenyl)methyl]sulfanyl}-1-phenyl-1H-1,2,4-triazole
    47463 XRQ
    CHEMBL411221
    ZINC000013704338    		 1 C22 H16 N4 O3 InChI=1S/C22H16N4O3/c27-2
    2(17-11-13-19(14-12-17)26
    (28)29)23-21-15-20(16-7-3
    -1-4-8-16)24-25(21)18-9-5
    -2-6-10-18/h1-15H,(H,23,2
    7);
    KIALCSMRIHRFPL-UHFFFAOYSA-N    		 c1ccc(cc1)c2cc(n(n2)c3ccccc3)NC(=O)c4ccc
    (cc4)N(=O)=O; O=C(Nc1cc(nn1c2ccccc2)c3cc
    ccc3)c4ccc(cc4)[N](=O)=O    		 VU29;
    N-(1,3-Diphenyl-1H-pyrazolo-5-yl)-4-nitrobenzamide;
    ~{N}-(2,5-diphenylpyrazol-3-yl)-4-nitro-benzamide
    47464 XRR
    CHEMBL4759798    		 1 C19 H20 N4 O6 S2 InChI=1S/C19H20N4O6S2/c20
    -19-22-15(26)11-7-10(31-1
    7(11)23-19)3-1-2-9-6-13(3
    0-8-9)16(27)21-12(18(28)2
    9)4-5-14(24)25/h6-8,12H,1
    -5H2,(H,21,27)(H,24,25)(H
    ,28,29)(H3,20,22,23,26)/t
    12-/m0/s1;
    QXWUFUZJYLBZQF-LBPRGKRZSA-N    		 c1c(csc1C(=O)N[C@@H](CCC(=O)O)C(=O)O)CCC
    c2cc3c(s2)N=C(NC3=O)N; NC1=Nc2sc(CCCc3cs
    c(c3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)cc2C(=
    O)N1; O=C(O)C(CCC(=O)O)NC(=O)c1cc(cs1)CC
    Cc1cc2C(=O)NC(N)=Nc2s1; c1c(csc1C(=O)NC(
    CCC(=O)O)C(=O)O)CCCc2cc3c(s2)N=C(NC3=O)N
    ; NC1=Nc2sc(CCCc3csc(c3)C(=O)N[CH](CCC(O
    )=O)C(O)=O)cc2C(=O)N1    		 N-{4-[3-(2-amino-4-oxo-3,4-dihydrothieno[2,3-d]pyrimidin-6-yl)propyl]thiophene-2-carbonyl}-L-glutamic acid
    47465 XRS
    CHEMBL2312565
    ZINC000095594541    		 19 C10 H19 N3 O InChI=1S/C10H19N3O/c1-9(1
    2(2)3)5-8-14-10-11-6-7-13
    (10)4/h6-7,9H,5,8H2,1-4H3
    /t9-/m1/s1;
    VPQCJEWNIYWNLE-SECBINFHSA-N    		 O(c1nccn1C)CCC(N(C)C)C; CC(CCOc1nccn1C)N
    (C)C; C[C@H](CCOc1nccn1C)N(C)C; C[CH](CC
    Oc1nccn1C)N(C)C    		 (2R)-N,N-dimethyl-4-(1-methylimidazol-2-yl)oxy-butan-2-amine
    47466 XRT 1 C20 H22 Br N3 O InChI=1S/C20H22BrN3O/c1-2
    2-20(25)10-11-24-14-16(18
    -4-2-3-5-19(18)24)13-23-1
    2-15-6-8-17(21)9-7-15/h2-
    9,14,23H,10-13H2,1H3,(H,2
    2,25);
    KSZKVCZXASDIAD-UHFFFAOYSA-N    		 CNC(=O)CCn1cc(c2c1cccc2)CNCc3ccc(cc3)Br;
    CNC(=O)CCn1cc(CNCc2ccc(Br)cc2)c3ccccc13
    ; Brc1ccc(cc1)CNCc1cn(CCC(=O)NC)c2ccccc2
    1    		 3-[3-({[(4-bromophenyl)methyl]amino}methyl)-1H-indol-1-yl]-N-methylpropanamide
    47467 XRU 2 C22 H36 Cl N5 O2 InChI=1S/C22H36ClN5O2/c1-
    5-26(6-2)14-12-24-21(29)1
    9-15-17(9-10-20(19)23)25-
    22(30)28-13-11-18(16-28)2
    7(7-3)8-4/h9-10,15,18H,5-
    8,11-14,16H2,1-4H3,(H,24,
    29)(H,25,30)/t18-/m0/s1;
    HXBOSXZAYFFVMO-SFHVURJKSA-N    		 CCN(CC)CCNC(=O)c1cc(NC(=O)N2CC[CH](C2)N(
    CC)CC)ccc1Cl; CCN(CC)CCNC(=O)c1cc(NC(=O)
    N2CC[C@@H](C2)N(CC)CC)ccc1Cl; CCN(CC)CCN
    C(=O)c1cc(ccc1Cl)NC(=O)N2CCC(C2)N(CC)CC;
    O=C(Nc1cc(C(=O)NCCN(CC)CC)c(Cl)cc1)N1CC
    C(C1)N(CC)CC; CCN(CC)CCNC(=O)c1cc(ccc1Cl
    )NC(=O)N2CC[C@@H](C2)N(CC)CC    		 (3S)-N-(4-chloro-3-{[2-(diethylamino)ethyl]carbamoyl}phenyl)-3-(diethylamino)pyrrolidine-1-carboxamide
    47468 XRV
    CHEMBL5959669    		 2 C15 H12 F N7 InChI=1S/C15H12FN7/c16-11
    -1-3-12(4-2-11)23-8-9(7-1
    8-23)5-10-6-13(17)19-15-1
    4(10)20-22-21-15/h1-4,6-8
    H,5H2,(H3,17,19,20,21,22);
    JHOLDMZREIBHGM-UHFFFAOYSA-N    		 c1cc(ccc1n2cc(cn2)Cc3cc(nc4c3[nH]nn4)N)F
    ; c1(ccc(cc1)n2cc(cn2)Cc3cc(nc4c3nnn4)N)
    F; Nc1cc(Cc2cnn(c2)c3ccc(F)cc3)c4[nH]nnc
    4n1    		 7-{[1-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-1H-[1,2,3]triazolo[4,5-b]pyridin-5-amine
    47469 XRW 0 C9 H18 N2 O4 InChI=1S/C9H18N2O4/c1-6(1
    2)8(13)11-5-3-2-4-7(10)9(
    14)15/h6-7,12H,2-5,10H2,1
    H3,(H,11,13)(H,14,15)/t6-
    ,7-/m0/s1;
    TVFTZQHBUQYHFH-BQBZGAKWSA-N    		 C[C@@H](C(=O)NCCCC[C@@H](C(=O)O)N)O; C[C
    H](O)C(=O)NCCCC[CH](N)C(O)=O; C[C@H](O)C
    (=O)NCCCC[C@H](N)C(O)=O; O=C(NCCCCC(N)C(
    =O)O)C(C)O; CC(C(=O)NCCCCC(C(=O)O)N)O    		 N~6~-[(2S)-2-hydroxypropanoyl]-L-lysine
    47470 XRX
    CHEMBL2312568    		 32 C9 H20 N2 O2 InChI=1S/C9H20N2O2/c1-8(1
    0(2)3)6-7-13-9(12)11(4)5/
    h8H,6-7H2,1-5H3/t8-/m1/s1;
    VVGQXMCHKFOTKZ-MRVPVSSYSA-N    		 CC(CCOC(=O)N(C)C)N(C)C; C[CH](CCOC(=O)N(
    C)C)N(C)C; O=C(OCCC(N(C)C)C)N(C)C; C[C@H
    ](CCOC(=O)N(C)C)N(C)C    		 3-(dimethylamino)butyl dimethylcarbamate
    47471 XRZ
    CHEMBL6007176    		 1 C27 H28 Cl N5 O4 InChI=1S/C27H28ClN5O4/c1-
    31(14-18-3-4-21(13-29)23(
    28)11-18)25(34)15-33-17-3
    0-24-6-5-20(12-22(24)27(3
    3)36)19-7-9-32(10-8-19)26
    (35)16-37-2/h3-6,11-12,17
    ,19H,7-10,14-16H2,1-2H3;
    CSGIAQJITLUEOL-UHFFFAOYSA-N    		 CN(Cc1ccc(c(c1)Cl)C#N)C(=O)CN2C=Nc3ccc(c
    c3C2=O)C4CCN(CC4)C(=O)COC; O=C(COC)N1CCC
    (CC1)c1ccc2N=CN(CC(=O)N(C)Cc3ccc(C#N)c(C
    l)c3)C(=O)c2c1; COCC(=O)N1CCC(CC1)c2ccc3
    N=CN(CC(=O)N(C)Cc4ccc(C#N)c(Cl)c4)C(=O)c
    3c2    		 N-[(3-chloro-4-cyanophenyl)methyl]-2-{6-[1-(methoxyacetyl)piperidin-4-yl]-4-oxoquinazolin-3(4H)-yl}-N-methylacetamide
    47472 XS0
    CHEMBL431733
    DB12885
    ZINC000003995845    		 2 C18 H18 Cl I N6 O4 InChI=1S/C18H18ClIN6O4/c1
    -21-16(29)13-11(27)12(28)
    17(30-13)26-7-23-10-14(24
    -18(19)25-15(10)26)22-6-8
    -3-2-4-9(20)5-8/h2-5,7,11
    -13,17,27-28H,6H2,1H3,(H,
    21,29)(H,22,24,25)/t11-,1
    2+,13-,17+/m0/s1;
    IPSYPUKKXMNCNQ-PFHKOEEOSA-N    		 CNC(=O)[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(
    NCc4cccc(I)c4)nc(Cl)nc23; CNC(=O)C1C(C(C
    (O1)n2cnc3c2nc(nc3NCc4cccc(c4)I)Cl)O)O;
    CNC(=O)[C@@H]1[C@H]([C@H]([C@@H](O1)n2cn
    c3c2nc(nc3NCc4cccc(c4)I)Cl)O)O; CNC(=O)[
    C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(NCc
    4cccc(I)c4)nc(Cl)nc23    		 namodenoson;
    (2~{S},3~{S},4~{R},5~{R})-5-[2-chloranyl-6-[(3-iodanylphenyl)methylamino]purin-9-yl]-~{N}-methyl-3,4-bis(oxidanyl)oxolane-2-carboxamide;
    CF102;
    Cl-IB-MECA
    47473 XS1
    CHEMBL4861370    		 4 C30 H32 N8 O InChI=1S/C30H32N8O/c31-28
    -15-26(29-30(34-28)36-37-
    35-29)25-9-10-32-23-13-21
    (11-19-5-2-1-3-6-19)27(14
    -23)39-24-8-4-7-20(12-24)
    17-38-18-22(25)16-33-38/h
    1-8,12,15-16,18,21,23,25,
    27,32H,9-11,13-14,17H2,(H
    3,31,34,35,36,37)/t21-,23
    -,25-,27+/m0/s1;
    AZDBWGCCPWIFEF-NTYBTQPHSA-N    		 c1ccc(cc1)C[C@H]2C[C@H]3C[C@H]2Oc4cccc(c
    4)Cn5cc(cn5)[C@H](CCN3)c6cc(nc7c6nn[nH]7
    )N; Nc1cc([C@H]2CCN[C@H]3C[C@H](Cc4ccccc
    4)[C@@H](C3)Oc5cccc(Cn6cc2cn6)c5)c7nn[nH
    ]c7n1; c67C(c1cc(nc2c1nnn2)N)CCNC3CC(C(C
    3)Cc4ccccc4)Oc5cccc(c5)Cn(c6)nc7; Nc1cc(
    [CH]2CCN[CH]3C[CH](Cc4ccccc4)[CH](C3)Oc5
    cccc(Cn6cc2cn6)c5)c7nn[nH]c7n1; c1ccc(cc
    1)CC2CC3CC2Oc4cccc(c4)Cn5cc(cn5)C(CCN3)c
    6cc(nc7c6nn[nH]7)N    		 7-[(3R,4S,6S,10R)-4-benzyl-2-oxa-7,13,14-triazatetracyclo[14.3.1.1~3,6~.1~11,14~]docosa-1(20),11(21),12,16,18-pentaen-10-yl]-3H-[1,2,3]triazolo[4,5-b]pyridin-5-amine
    47474 XS2 0 C26 H44 O17 S4 InChI=1S/C26H44O17S4/c1-3
    8-22-17(33)13(29)8(3-39-2
    2)44-24-19(35)15(31)10(5-
    41-24)46-26-21(37)16(32)1
    1(6-43-26)47-25-20(36)14(
    30)9(4-42-25)45-23-18(34)
    12(28)7(27)2-40-23/h7-37H
    ,2-6H2,1H3/t7?,8-,9?,10-,
    11-,12?,13+,14?,15+,16+,1
    7-,18?,19-,20?,21-,22+,23
    ?,24+,25?,26+/m1/s1;
    MQRAMLPDLLEUIE-FUWKBOSUSA-N    		 CO[C@H]1OC[C@@H](S[C@@H]2OC[C@@H](S[C@@H
    ]3OC[C@@H](SC4OCC(SC5OCC(O)C(O)C5O)C(O)C
    4O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H]
    (O)[C@H]1O; CO[C@@H]1[C@@H]([C@H]([C@@H]
    (CO1)S[C@H]2[C@@H]([C@H]([C@@H](CO2)S[C@
    H]3[C@@H]([C@H]([C@@H](CO3)S[C@@H]4[C@H]
    ([C@H]([C@H](CO4)S[C@H]5[C@H]([C@H]([C@@
    H](CO5)O)O)O)O)O)O)O)O)O)O)O; S(C2COC(SC
    1C(O)C(O)C(OC)OC1)C(O)C2O)C5OCC(SC4OCC(S
    C3OCC(O)C(O)C3O)C(O)C4O)C(O)C5O; COC1C(C
    (C(CO1)SC2C(C(C(CO2)SC3C(C(C(CO3)SC4C(C(
    C(CO4)SC5C(C(C(CO5)O)O)O)O)O)O)O)O)O)O)O
    ; CO[CH]1OC[CH](S[CH]2OC[CH](S[CH]3OC[CH
    ](SC4OCC(SC5OCC(O)C(O)C5O)C(O)C4O)[CH](O
    )[CH]3O)[CH](O)[CH]2O)[CH](O)[CH]1O    		 METHYL4,4II,4III,4IV-TETRATHIO-BETA-D-XYLOPENTOSIDE
    47475 XS4 2 C35 H42 N10 O3 InChI=1S/C35H42N10O3/c1-3
    5(2,3)41-34(46)40-32-30(2
    4-15-28(47-4)18-29(16-24)
    48-5)17-25-19-36-33(39-31
    (25)38-32)37-20-26-22-45(
    43-42-26)27-11-13-44(14-1
    2-27)21-23-9-7-6-8-10-23/
    h6-10,15-19,22,27H,11-14,
    20-21H2,1-5H3,(H3,36,37,3
    8,39,40,41,46);
    ICLLNANNWBTXCO-UHFFFAOYSA-N    		 CC(C)(C)NC(=O)Nc1c(cc2cnc(nc2n1)NCc3cn(n
    n3)C4CCN(CC4)Cc5ccccc5)c6cc(cc(c6)OC)OC;
    COc1cc(OC)cc(c1)c2cc3cnc(NCc4cn(nn4)C5C
    CN(CC5)Cc6ccccc6)nc3nc2NC(=O)NC(C)(C)C    		 1-~{tert}-butyl-3-[6-(3,5-dimethoxyphenyl)-2-[[1-[1-(phenylmethyl)piperidin-4-yl]-1,2,3-triazol-4-yl]methylamino]pyrido[2,3-d]pyrimidin-7-yl]urea
    47476 XS5
    CHEMBL5789284    		 1 C20 H16 Cl F N4 O3 InChI=1S/C20H16ClFN4O3/c1
    -26-19(24-25-20(26)27)10-
    28-18-8-16(21)11(9-23)6-1
    5(18)14-7-13(4-5-17(14)22
    )29-12-2-3-12/h4-8,12H,2-
    3,10H2,1H3,(H,25,27);
    FUYSSUNMLZTNTR-UHFFFAOYSA-N    		 CN1C(=O)NN=C1COc2cc(Cl)c(cc2c3cc(OC4CC4)
    ccc3F)C#N; Fc1ccc(OC2CC2)cc1c1cc(C#N)c(C
    l)cc1OCC1=NNC(=O)N1C; CN1C(=NNC1=O)COc2c
    c(c(cc2c3cc(ccc3F)OC4CC4)C#N)Cl    		 (1P)-4-chloro-5'-(cyclopropyloxy)-2'-fluoro-6-[(4-methyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)methoxy][1,1'-biphenyl]-3-carbonitrile
    47477 XS6
    CHEMBL77840
    ZINC000013725116    		 7 C9 H21 N3 O2 InChI=1S/C9H21N3O2/c10-6-
    4-8-11-7-3-1-2-5-9(13)12-
    14/h11,14H,1-8,10H2,(H,12
    ,13);
    BREASWSBOVLQOH-UHFFFAOYSA-N    		 NCCCNCCCCCC(=O)NO; C(CCNCCCCCC(NO)=O)N;
    C(CCC(=O)NO)CCNCCCN    		 6-[(3-aminopropyl)amino]-N-hydroxyhexanamide
    47478 XS8
    ZINC000016082988    		 2 C9 H10 F N O InChI=1S/C9H10FNO/c10-6-1
    -2-9-7(5-6)8(11)3-4-12-9/
    h1-2,5,8H,3-4,11H2/t8-/m0
    /s1;
    WVQYSVLMDHXHOV-QMMMGPOBSA-N    		 N[CH]1CCOc2ccc(F)cc12; c1cc2c(cc1F)C(CCO
    2)N; N[C@H]1CCOc2ccc(F)cc12; c1cc2c(cc1F
    )[C@H](CCO2)N    		 (4~{S})-6-fluoranyl-3,4-dihydro-2~{H}-chromen-4-amine
    47479 XS9
    CHEMBL118987
    ZINC000049877340    		 8 C40 H64 O8 InChI=1S/C40H64O8/c1-7-9-
    11-13-15-17-19-21-32(42)4
    7-36-28(4)39(46)30(24-29(
    26-41)25-38(45)31(39)23-2
    7(3)35(38)44)34-37(5,6)40
    (34,36)48-33(43)22-20-18-
    16-14-12-10-8-2/h23-24,28
    ,30-31,34,36,41,45-46H,7-
    22,25-26H2,1-6H3/t28-,30+
    ,31-,34-,36-,38+,39-,40-/
    m1/s1;
    DGOSGFYDFDYMCW-OEFRVDPMSA-N    		 CCCCCCCCCC(=O)O[C@@H]1[C@H]([C@]2([C@@H]
    (C=C(C[C@@]3([C@H]2C=C(C3=O)C)O)CO)[C@H]
    4C1(C4(C)C)OC(=O)CCCCCCCCC)O)C; CCCCCCCC
    CC(=O)OC1C(C2(C(C=C(CC3(C2C=C(C3=O)C)O)C
    O)C4C1(C4(C)C)OC(=O)CCCCCCCCC)O)C; CCCCC
    CCCCC(=O)O[C@@H]1[C@@H](C)[C@@]2(O)[C@@H
    ](C=C(CO)C[C@]3(O)[C@H]2C=C(C)C3=O)[C@@H
    ]4C(C)(C)[C@]14OC(=O)CCCCCCCCC; CCCCCCCC
    CC(=O)O[CH]1[CH](C)[C]2(O)[CH](C=C(CO)C[
    C]3(O)[CH]2C=C(C)C3=O)[CH]4C(C)(C)[C]14O
    C(=O)CCCCCCCCC; CCCCCCCCCC(=O)OC12C(C3C=
    C(CO)CC4(O)C(=O)C(C)=CC4C3(O)C(C)C1OC(=O
    )CCCCCCCCC)C2(C)C    		 (1aR,1bS,4aS,7aS,7bS,8R,9R,9aS)-9a-(decanoyloxy)-4a,7b-dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1a,1b,4,4a,5,7a,7b,8,9,9a-decahydro-1H-cyclopropa[3,4]benzo[1,2-e]azulen-9-yl decanoate
    47480 XSA
    CHEMBL5220603    		 1 C6 H15 B N2 O4 InChI=1S/C6H15BN2O4/c8-3-
    4-9-5(6(10)11)1-2-7(12)13
    /h5,9,12-13H,1-4,8H2,(H,1
    0,11)/t5-/m1/s1;
    KLPDWPAGBCOYKE-RXMQYKEDSA-N    		 B(CCC(C(=O)O)NCCN)(O)O; C(C(O)=O)(NCCN)C
    CB(O)O; NCCN[C@H](CCB(O)O)C(O)=O; NCCN[C
    H](CCB(O)O)C(O)=O; B(CC[C@H](C(=O)O)NCCN
    )(O)O    		 (2R)-2-[(2-aminoethyl)amino]-4-boronobutanoic acid
    47481 XSB 1 C26 H25 F4 N7 O4 S InChI=1S/C26H25F4N7O4S/c1
    -15-32-34-37(33-15)14-17-
    8-20(26(28,29)30)4-2-16(1
    7)3-7-24(38)35-10-18-12-3
    6(13-19(18)11-35)25(39)22
    -6-5-21(9-23(22)27)42(31,
    40)41/h2-9,18-19H,10-14H2
    ,1H3,(H2,31,40,41);
    VROGQIVBHYOIKB-UHFFFAOYSA-N    		 Cc1nnn(Cc2cc(ccc2/C=C/C(=O)N3C[C@@H]4CN(
    C[C@H]4C3)C(=O)c5ccc(cc5F)[S](N)(=O)=O)C
    (F)(F)F)n1; Cc1nnn(n1)Cc2cc(ccc2C=CC(=O)
    N3CC4CN(CC4C3)C(=O)c5ccc(cc5F)S(=O)(=O)N
    )C(F)(F)F; Cc1nnn(n1)Cc2cc(ccc2/C=C/C(=O
    )N3C[C@@H]4CN(C[C@H]4C3)C(=O)c5ccc(cc5F)
    S(=O)(=O)N)C(F)(F)F; NS(=O)(=O)c1ccc(c(F
    )c1)C(=O)N1CC2CN(CC2C1)C(=O)/C=C/c1ccc(c
    c1Cn1nc(C)nn1)C(F)(F)F; Cc1nnn(Cc2cc(ccc
    2C=CC(=O)N3C[CH]4CN(C[CH]4C3)C(=O)c5ccc(
    cc5F)[S](N)(=O)=O)C(F)(F)F)n1    		 3-fluoro-4-[(3aR,6aS)-5-[(2E)-3-{2-[(5-methyl-2H-tetrazol-2-yl)methyl]-4-(trifluoromethyl)phenyl}prop-2-enoyl]hexahydropyrrolo[3,4-c]pyrrole-2(1H)-carbonyl]benzene-1-sulfonamide
    47482 XSD 4 C22 H19 N7 O InChI=1S/C22H19N7O/c23-20
    -11-17(21-22(25-20)27-28-
    26-21)9-16-12-24-29(14-16
    )13-15-5-4-8-19(10-15)30-
    18-6-2-1-3-7-18/h1-8,10-1
    2,14H,9,13H2,(H3,23,25,26
    ,27,28);
    JLZLPZCRVBHNED-UHFFFAOYSA-N    		 c1ccc(cc1)Oc2cccc(c2)Cn3cc(cn3)Cc4cc(nc5
    c4nn[nH]5)N; c1(cc(ccc1)Cn4ncc(Cc2cc(N)n
    c3c2nnn3)c4)Oc5ccccc5; Nc1cc(Cc2cnn(Cc3c
    ccc(Oc4ccccc4)c3)c2)c5nn[nH]c5n1    		 7-({1-[(3-phenoxyphenyl)methyl]-1H-pyrazol-4-yl}methyl)-3H-[1,2,3]triazolo[4,5-b]pyridin-5-amine
    47483 XSE
    CHEMBL5315629    		 2 C21 H18 F N7 O S InChI=1S/C21H18FN7OS/c22-
    15-11-25-21(28-19(15)13-1
    -3-17-16(9-13)26-12-31-17
    )27-18-4-2-14(10-24-18)20
    (30)29-7-5-23-6-8-29/h1-4
    ,9-12,23H,5-8H2,(H,24,25,
    27,28);
    FXOGSEZDYASZGS-UHFFFAOYSA-N    		 O=C(N1CCNCC1)c1ccc(nc1)Nc1ncc(F)c(n1)c1c
    c2ncsc2cc1; c1cc2c(cc1c3c(cnc(n3)Nc4ccc(
    cn4)C(=O)N5CCNCC5)F)ncs2; Fc1cnc(Nc2ccc(
    cn2)C(=O)N3CCNCC3)nc1c4ccc5scnc5c4    		 (6-{[(4P)-4-(1,3-benzothiazol-5-yl)-5-fluoropyrimidin-2-yl]amino}pyridin-3-yl)(piperazin-1-yl)methanone
    47484 XSF
    CHEMBL5932779    		 1 C26 H26 Cl F3 N4 O4 InChI=1S/C26H26ClF3N4O4/c
    1-16(35)33-9-7-18(8-10-33
    )19-4-6-22-20(12-19)25(37
    )34(15-31-22)14-24(36)32(
    2)13-17-3-5-21(27)23(11-1
    7)38-26(28,29)30/h3-6,11-
    12,15,18H,7-10,13-14H2,1-
    2H3;
    SEYPWJAXDVEKRI-UHFFFAOYSA-N    		 O=C(C)N1CCC(CC1)c1ccc2N=CN(CC(=O)N(C)Cc3
    ccc(Cl)c(OC(F)(F)F)c3)C(=O)c2c1; CC(=O)N
    1CCC(CC1)c2ccc3c(c2)C(=O)N(C=N3)CC(=O)N(
    C)Cc4ccc(c(c4)OC(F)(F)F)Cl; CN(Cc1ccc(Cl
    )c(OC(F)(F)F)c1)C(=O)CN2C=Nc3ccc(cc3C2=O
    )C4CCN(CC4)C(C)=O    		 2-[6-(1-acetylpiperidin-4-yl)-4-oxoquinazolin-3(4H)-yl]-N-{[4-chloro-3-(trifluoromethoxy)phenyl]methyl}-N-methylacetamide
    47485 XSG 1 C23 H24 N6 InChI=1S/C23H24N6/c24-21-
    14-19(22-23(26-21)28-29-2
    7-22)17(15-6-2-1-3-7-15)1
    2-13-25-20-11-10-16-8-4-5
    -9-18(16)20/h1-9,14,17,20
    ,25H,10-13H2,(H3,24,26,27
    ,28,29)/t17-,20-/m1/s1;
    DVUSPTTWBXHBNF-YLJYHZDGSA-N    		 Nc1cc([CH](CCN[CH]2CCc3ccccc23)c4ccccc4)
    c5nn[nH]c5n1; c1ccc(cc1)[C@@H](CCN[C@@H]
    2CCc3c2cccc3)c4cc(nc5c4nn[nH]5)N; Nc1cc(
    [C@H](CCN[C@@H]2CCc3ccccc23)c4ccccc4)c5n
    n[nH]c5n1; C(NC2c1ccccc1CC2)CC(c3c4c(nc(
    N)c3)nnn4)c5ccccc5; c1ccc(cc1)C(CCNC2CCc
    3c2cccc3)c4cc(nc5c4nn[nH]5)N    		 7-[(1R)-3-{[(1R)-2,3-dihydro-1H-inden-1-yl]amino}-1-phenylpropyl]-3H-[1,2,3]triazolo[4,5-b]pyridin-5-amine
    47486 XSH 4 C21 H26 N6 O3 InChI=1S/C21H26N6O3/c1-3-
    5-16(24-13(2)28)20(29)27-
    10-8-14(9-11-27)12-30-17-
    7-4-6-15-18(17)19(22)26-2
    1(23)25-15/h1,4,6-7,14,16
    H,5,8-12H2,2H3,(H,24,28)(
    H4,22,23,25,26)/t16-/m1/s
    1;
    KEUMDTOQJJKEPR-MRXNPFEDSA-N    		 CC(=O)N[C@H](CC#C)C(=O)N1CCC(CC1)COc2ccc
    c3c2c(nc(n3)N)N; CC(=O)N[C@H](CC#C)C(=O)
    N1CCC(CC1)COc2cccc3nc(N)nc(N)c23; CC(=O)
    N[CH](CC#C)C(=O)N1CCC(CC1)COc2cccc3nc(N)
    nc(N)c23; CC(=O)NC(CC#C)C(=O)N1CCC(CC1)C
    Oc2cccc3c2c(nc(n3)N)N    		 ~{N}-[(2~{R})-1-[4-[[2,4-bis(azanyl)quinazolin-5-yl]oxymethyl]piperidin-1-yl]-1-oxidanylidene-pent-4-yn-2-yl]ethanamide
    47487 XSI 1 C21 H23 N5 O6 S InChI=1S/C21H23N5O6S/c22-
    21-25-17(29)13-9-12(33-19
    (13)26-21)4-2-1-3-11-5-6-
    14(23-10-11)18(30)24-15(2
    0(31)32)7-8-16(27)28/h5-6
    ,9-10,15H,1-4,7-8H2,(H,24
    ,30)(H,27,28)(H,31,32)(H3
    ,22,25,26,29)/t15-/m0/s1;
    BKEFFQOOMQZMDH-HNNXBMFYSA-N    		 c1cc(ncc1CCCCc2cc3c(s2)N=C(NC3=O)N)C(=O)
    NC(CCC(=O)O)C(=O)O; NC1=Nc2sc(CCCCc3ccc(
    nc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)cc2C(=O
    )N1; c1cc(ncc1CCCCc2cc3c(s2)N=C(NC3=O)N)
    C(=O)N[C@@H](CCC(=O)O)C(=O)O; O=C(O)C(CC
    C(=O)O)NC(=O)c1ccc(cn1)CCCCc1cc2C(=O)NC(
    N)=Nc2s1; NC1=Nc2sc(CCCCc3ccc(nc3)C(=O)N
    [CH](CCC(O)=O)C(O)=O)cc2C(=O)N1    		 N-{5-[4-(2-amino-4-oxo-3,4-dihydrothieno[2,3-d]pyrimidin-6-yl)butyl]pyridine-2-carbonyl}-L-glutamic acid
    47488 XSK 1 C22 H20 F3 N5 O4 InChI=1S/C22H20F3N5O4/c23
    -22(24,25)34-17-4-2-16(3-
    5-17)33-12-20(31)29-8-14-
    10-30(11-15(14)9-29)21(32
    )13-1-6-18-19(7-13)27-28-
    26-18/h1-7,14-15H,8-12H2,
    (H,26,27,28);
    HVULMZFELFVBMC-UHFFFAOYSA-N    		 c1cc(ccc1OCC(=O)N2C[C@H]3CN(C[C@@H]3C2)C
    (=O)c4ccc5c(c4)nn[nH]5)OC(F)(F)F; FC(F)(
    F)Oc1ccc(OCC(=O)N2C[C@H]3CN(C[C@@H]3C2)C
    (=O)c4ccc5[nH]nnc5c4)cc1; c1cc(ccc1OCC(=
    O)N2CC3CN(CC3C2)C(=O)c4ccc5c(c4)nn[nH]5)
    OC(F)(F)F; FC(F)(F)Oc1ccc(OCC(=O)N2C[CH]
    3CN(C[CH]3C2)C(=O)c4ccc5[nH]nnc5c4)cc1;
    FC(F)(F)Oc1ccc(cc1)OCC(=O)N1CC2CN(CC2C1)
    C(=O)c1cc2nn[NH]c2cc1    		 1-[(3aR,6aS)-5-(1H-benzotriazole-5-carbonyl)hexahydropyrrolo[3,4-c]pyrrol-2(1H)-yl]-2-[4-(trifluoromethoxy)phenoxy]ethan-1-one
    47489 XSL 1 C16 H15 F3 N O5 P InChI=1S/C16H15F3NO5P/c17
    -12-6-2-1-5-11(12)16(18,1
    9)10-20-15(21)9-25-13-7-3
    -4-8-14(13)26(22,23)24/h1
    -8H,9-10H2,(H,20,21)(H2,2
    2,23,24);
    CHCODIRNBLMWLY-UHFFFAOYSA-N    		 O[P](O)(=O)c1ccccc1OCC(=O)NCC(F)(F)c2ccc
    cc2F; c1ccc(c(c1)C(CNC(=O)COc2ccccc2P(=O
    )(O)O)(F)F)F    		 [2-[2-[[2,2-bis(fluoranyl)-2-(2-fluorophenyl)ethyl]amino]-2-oxidanylidene-ethoxy]phenyl]phosphonic acid
    47490 XSM
    CHEMBL5219273    		 1 C8 H14 B N3 O4 InChI=1S/C8H14BN3O4/c13-8
    (14)7(1-2-9(15)16)11-4-6-
    3-10-5-12-6/h3,5,7,11,15-
    16H,1-2,4H2,(H,10,12)(H,1
    3,14)/t7-/m1/s1;
    JBISBMUZBNLAPG-SSDOTTSWSA-N    		 c1c(ncn1)CNC(C(O)=O)CCB(O)O; B(CC[C@H](C
    (=O)O)NCc1c[nH]cn1)(O)O; OB(O)CC[C@@H](N
    Cc1c[nH]cn1)C(O)=O; B(CCC(C(=O)O)NCc1c[n
    H]cn1)(O)O; OB(O)CC[CH](NCc1c[nH]cn1)C(O
    )=O    		 (2R)-4-borono-2-{[(1H-imidazol-4-yl)methyl]amino}butanoic acid
    47491 XSN
    ZINC000002516163    		 0 C4 H8 N2 O3 InChI=1S/C4H8N2O3/c5-2(4(
    6)9)1-3(7)8/h2H,1,5H2,(H2
    ,6,9)(H,7,8)/t2-/m0/s1;
    PMLJIHNCYNOQEQ-REOHCLBHSA-N    		 C([C@@H](C(=O)N)N)C(=O)O; O=C(N)C(N)CC(=
    O)O; N[C@@H](CC(O)=O)C(N)=O; N[CH](CC(O)
    =O)C(N)=O; C(C(C(=O)N)N)C(=O)O    		 L-alpha-asparagine
    47492 XSO 2 C21 H22 F N5 O6 S InChI=1S/C21H22FN5O6S/c22
    -13-7-10(9-24-16(13)18(31
    )25-14(20(32)33)5-6-15(28
    )29)3-1-2-4-11-8-12-17(30
    )26-21(23)27-19(12)34-11/
    h7-9,14H,1-6H2,(H,25,31)(
    H,28,29)(H,32,33)(H3,23,2
    6,27,30)/t14-/m0/s1;
    USGRXMVHCFOWQP-AWEZNQCLSA-N    		 c1c(cnc(c1F)C(=O)NC(CCC(=O)O)C(=O)O)CCCC
    c2cc3c(s2)NC(=NC3=O)N; NC1=NC(=O)c2cc(CC
    CCc3cnc(C(=O)N[C@@H](CCC(O)=O)C(O)=O)c(F
    )c3)sc2N1; c1c(cnc(c1F)C(=O)N[C@@H](CCC(
    =O)O)C(=O)O)CCCCc2cc3c(s2)NC(=NC3=O)N; N
    C1=NC(=O)c2cc(CCCCc3cnc(C(=O)N[CH](CCC(O
    )=O)C(O)=O)c(F)c3)sc2N1; O=C(O)C(CCC(=O)
    O)NC(=O)c1ncc(cc1F)CCCCc1cc2C(=O)N=C(N)N
    c2s1    		 N-{5-[4-(2-amino-4-oxo-1,4-dihydrothieno[2,3-d]pyrimidin-6-yl)butyl]-3-fluoropyridine-2-carbonyl}-L-glutamic acid
    47493 XSP 1 C3 H5 O7 P InChI=1S/C3H5O7P/c4-1-2(3
    (5)6)10-11(7,8)9/h1-2H,(H
    ,5,6)(H2,7,8,9)/t2-/m1/s1;
    KBLQTRXAGCIRPZ-UWTATZPHSA-N    		 OC(=O)[CH](O[P](O)(O)=O)C=O; C(=O)[C@H](
    C(=O)O)OP(=O)(O)O; OC(=O)[C@H](O[P](O)(O
    )=O)C=O; O=P(OC(C=O)C(=O)O)(O)O; C(=O)C(
    C(=O)O)OP(=O)(O)O    		 (2R)-3-oxo-2-(phosphonooxy)propanoic acid;
    D-tartronate semialdehyde 2-phosphate
    47494 XSQ 1 C17 H17 N3 O2 InChI=1S/C17H17N3O2/c1-20
    -16(18-19-17(20)21)13-8-1
    2-4-2-3-5-14(12)15(9-13)2
    2-10-11-6-7-11/h2-5,8-9,1
    1H,6-7,10H2,1H3,(H,19,21);
    SIGMUVUDETZLCJ-UHFFFAOYSA-N    		 CN1C(=NNC1=O)c2cc3ccccc3c(c2)OCC4CC4; O=
    C1NN=C(c2cc(OCC3CC3)c3ccccc3c2)N1C; CN1C
    (=O)NN=C1c2cc(OCC3CC3)c4ccccc4c2    		 (5M)-5-[4-(cyclopropylmethoxy)naphthalen-2-yl]-4-methyl-2,4-dihydro-3H-1,2,4-triazol-3-one
    47495 XSR 1 C39 H47 F3 N3 O5 Si InChI=1S/C39H46F3N3O5Si/c
    1-4-5-6-7-19-49-21-22-50-
    20-14-43-38(46)34-35(40)3
    2(33(39(47)48)36(41)37(34
    )42)31-27-12-10-25(44-15-
    8-16-44)23-29(27)51(2,3)3
    0-24-26(11-13-28(30)31)45
    -17-9-18-45/h10-13,23-24H
    ,4-9,14-22H2,1-3H3,(H-,43
    ,46,47,48)/p+1;
    ZQPHKFANJCSITK-UHFFFAOYSA-O    		 O=C(O)c1c(F)c(F)c(C(=O)NCCOCCOCCCCCC)c(F
    )c1C=1c2ccc(cc2[Si](C)(C)C2=CC(\C=CC=12)
    =[N+]1/CCC1)N1CCC1; CCCCCCOCCOCCNC(=O)c1
    c(c(c(c(c1F)F)C(=O)O)C2=C3C=CC(=[N+]4CCC
    4)C=C3[Si](c5c2ccc(c5)N6CCC6)(C)C)F; CCC
    CCCOCCOCCNC(=O)c1c(F)c(F)c(C(O)=O)c(c1F)
    C2=C3C=C[C](C=C3[Si](C)(C)c4cc(ccc24)N5C
    CC5)=[N+]6C[CH2]C6    		 1-[(4aM,10P)-7-(azetidin-1-yl)-10-[2-carboxy-3,4,6-trifluoro-5-({2-[2-(hexyloxy)ethoxy]ethyl}carbamoyl)phenyl]-5,5-dimethyldibenzo[b,e]silin-3(5H)-ylidene]azetidin-1-ium
    47496 XSS 1 C37 H44 F6 N6 O9 S InChI=1S/C37H44F6N6O9S/c1
    -33(2,37(41,42)43)58-32(5
    3)46-24-11-9-7-5-6-8-10-2
    0-18-35(20,31(52)48-59(54
    ,55)34(3)14-15-34)47-28(5
    0)26-17-22(19-49(26)30(24
    )51)57-29-27(36(38,39)40)
    44-25-16-21(56-4)12-13-23
    (25)45-29/h8,10,12-13,16,
    20,22,24,26H,5-7,9,11,14-
    15,17-19H2,1-4H3,(H,46,53
    )(H,47,50)(H,48,52)/b10-8
    -/t20-,22-,24+,26+,35-/m1
    /s1;
    OJOOKWRLZOVJGU-SFBXLYIVSA-N    		 CC1(CC1)S(=O)(=O)NC(=O)[C@@]23C[C@H]2/C=
    C\CCCCC[C@@H](C(=O)N4C[C@@H](C[C@H]4C(=O
    )N3)Oc5c(nc6cc(ccc6n5)OC)C(F)(F)F)NC(=O)
    OC(C)(C)C(F)(F)F; COc1ccc2nc(O[CH]3C[CH]
    4N(C3)C(=O)[CH](CCCCCC=C[CH]5C[C]5(NC4=O
    )C(=O)N[S](=O)(=O)C6(C)CC6)NC(=O)OC(C)(C
    )C(F)(F)F)c(nc2c1)C(F)(F)F; C46C(NC(C1N(
    CC(C1)Oc3nc2c(cc(cc2)OC)nc3C(F)(F)F)C(C(
    CCCCCC=C4)NC(=O)OC(C)(C)C(F)(F)F)=O)=O)(
    C(NS(C5(CC5)C)(=O)=O)=O)C6; CC1(CC1)S(=O
    )(=O)NC(=O)C23CC2C=CCCCCCC(C(=O)N4CC(CC4
    C(=O)N3)Oc5c(nc6cc(ccc6n5)OC)C(F)(F)F)NC
    (=O)OC(C)(C)C(F)(F)F; COc1ccc2nc(O[C@@H]
    3C[C@@H]4N(C3)C(=O)[C@H](CCCCC\C=C/[C@@H
    ]5C[C@]5(NC4=O)C(=O)N[S](=O)(=O)C6(C)CC6
    )NC(=O)OC(C)(C)C(F)(F)F)c(nc2c1)C(F)(F)F    		 1,1,1-trifluoro-2-methylpropan-2-yl [(2R,6S,12Z,13aS,14aR,16aS)-2-{[6-methoxy-3-(trifluoromethyl)quinoxalin-2-yl]oxy}-14a-{[(1-methylcyclopropyl)sulfonyl]carbamoyl}-5,16-dioxo-1,2,3,5,6,7,8,9,10,11,13a,14,14a,15,16,16a-hexadecahydrocyclopropa[e]pyrrolo[1,2-a][1,4]diazacyclopentadecin-6-yl]carbamate;
    NR01-129
    47497 XSU
    CHEMBL5871319    		 1 C27 H33 N7 O5 InChI=1S/C27H33N7O5/c35-2
    5(19-9-22(18-1-2-18)28-24
    (10-19)39-16-17-3-7-38-8-
    4-17)32-11-20-13-33(14-21
    (20)12-32)27(37)31-5-6-34
    -23(15-31)29-30-26(34)36/
    h9-10,17-18H,1-8,11-16H2,
    (H,30,36);
    CZWMMPQDGTYEQK-UHFFFAOYSA-N    		 O=C1NN=C2CN(CCN12)C(=O)N3CC4=C(C3)CN(C4)
    C(=O)c5cc(OCC6CCOCC6)nc(c5)C7CC7; O=C1NN
    =C2CN(CCN21)C(=O)N1CC=2CN(CC=2C1)C(=O)c1
    cc(OCC2CCOCC2)nc(c1)C1CC1; c1c(cc(nc1C2C
    C2)OCC3CCOCC3)C(=O)N4CC5=C(C4)CN(C5)C(=O
    )N6CCN7C(=NNC7=O)C6    		 (4R)-7-[5-{2-cyclopropyl-6-[(oxan-4-yl)methoxy]pyridine-4-carbonyl}-3,4,5,6-tetrahydropyrrolo[3,4-c]pyrrole-2(1H)-carbonyl]-5,6,7,8-tetrahydro[1,2,4]triazolo[4,3-a]pyrazin-3(2H)-one
    47498 XSV 1 C38 H44 F6 N6 O9 S InChI=1S/C38H44F6N6O9S/c1
    -34(15-16-34)60(55,56)49-
    32(53)36-19-21(36)9-6-4-3
    -5-7-10-25(47-33(54)59-35
    (13-8-14-35)38(42,43)44)3
    1(52)50-20-23(18-27(50)29
    (51)48-36)58-30-28(37(39,
    40)41)45-26-17-22(57-2)11
    -12-24(26)46-30/h6,9,11-1
    2,17,21,23,25,27H,3-5,7-8
    ,10,13-16,18-20H2,1-2H3,(
    H,47,54)(H,48,51)(H,49,53
    )/b9-6-/t21-,23-,25+,27+,
    36-/m1/s1;
    KWAMFFSETRPXMK-KWYJPSOSSA-N    		 COc1ccc2nc(O[CH]3C[CH]4N(C3)C(=O)[CH](CC
    CCCC=C[CH]5C[C]5(NC4=O)C(=O)N[S](=O)(=O)
    C6(C)CC6)NC(=O)OC7(CCC7)C(F)(F)F)c(nc2c1
    )C(F)(F)F; CC1(CC1)S(=O)(=O)NC(=O)C23CC2
    C=CCCCCCC(C(=O)N4CC(CC4C(=O)N3)Oc5c(nc6c
    c(ccc6n5)OC)C(F)(F)F)NC(=O)OC7(CCC7)C(F)
    (F)F; C47C(NC(C1N(CC(C1)Oc3nc2c(cc(cc2)O
    C)nc3C(F)(F)F)C(C(CCCCCC=C4)NC(=O)OC5(CC
    C5)C(F)(F)F)=O)=O)(C(NS(C6(CC6)C)(=O)=O)
    =O)C7; CC1(CC1)S(=O)(=O)NC(=O)[C@@]23C[C
    @H]2/C=C\CCCCC[C@@H](C(=O)N4C[C@@H](C[C@
    H]4C(=O)N3)Oc5c(nc6cc(ccc6n5)OC)C(F)(F)F
    )NC(=O)OC7(CCC7)C(F)(F)F; COc1ccc2nc(O[C
    @@H]3C[C@@H]4N(C3)C(=O)[C@H](CCCCC\C=C/[
    C@@H]5C[C@]5(NC4=O)C(=O)N[S](=O)(=O)C6(C
    )CC6)NC(=O)OC7(CCC7)C(F)(F)F)c(nc2c1)C(F
    )(F)F    		 1-(trifluoromethyl)cyclobutyl [(2R,6S,12Z,13aS,14aR,16aS)-2-{[6-methoxy-3-(trifluoromethyl)quinoxalin-2-yl]oxy}-14a-{[(1-methylcyclopropyl)sulfonyl]carbamoyl}-5,16-dioxo-1,2,3,5,6,7,8,9,10,11,13a,14,14a,15,16,16a-hexadecahydrocyclopropa[e]pyrrolo[1,2-a][1,4]diazacyclopentadecin-6-yl]carbamate;
    NR02-59
    47499 XSX 0 C13 H20 N3 O11 P InChI=1S/C13H20N3O11P/c14
    -6(12(20)21)1-3-15-8(17)2
    -4-16(13(15)22)11-10(19)9
    (18)7(27-11)5-26-28(23,24
    )25/h2,4,6-7,9-11,18-19H,
    1,3,5,14H2,(H,20,21)(H2,2
    3,24,25)/t6-,7-,9-,10-,11
    -/m1/s1;
    CJKRCYMKRHIIKR-JBSYKWBFSA-N    		 C1=CN(C(=O)N(C1=O)CC[C@H](C(=O)O)N)[C@H]
    2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O;
    N[C@H](CCN1C(=O)C=CN([C@@H]2O[C@H](CO[P
    ](O)(O)=O)[C@@H](O)[C@H]2O)C1=O)C(O)=O;
    C1=CN(C(=O)N(C1=O)CCC(C(=O)O)N)C2C(C(C(O
    2)COP(=O)(O)O)O)O; N[CH](CCN1C(=O)C=CN([
    CH]2O[CH](CO[P](O)(O)=O)[CH](O)[CH]2O)C1
    =O)C(O)=O; O=C(O)C(N)CCN1C(=O)C=CN(C1=O)
    C1OC(COP(=O)(O)O)C(O)C1O    		 3-[(3R)-3-amino-3-carboxypropyl]uridine 5'-(dihydrogen phosphate)
    47500 XSY 1 C39 H47 F3 N6 O9 S InChI=1S/C39H47F3N6O9S/c1
    -37(12-13-37)58(53,54)47-
    35(51)38-19-23(38)8-6-4-3
    -5-7-9-28(45-36(52)57-25-
    15-21-14-22(21)16-25)34(5
    0)48-20-26(18-30(48)32(49
    )46-38)56-33-31(39(40,41)
    42)43-29-17-24(55-2)10-11
    -27(29)44-33/h6,8,10-11,1
    7,21-23,25-26,28,30H,3-5,
    7,9,12-16,18-20H2,1-2H3,(
    H,45,52)(H,46,49)(H,47,51
    )/b8-6-/t21-,22+,23-,25+,
    26-,28+,30+,38-/m1/s1;
    CEAGGSVWMLUKOY-HDLCAPKFSA-N    		 COc1ccc2nc(O[C@@H]3C[C@@H]4N(C3)C(=O)[C@
    H](CCCCC\C=C/[C@@H]5C[C@]5(NC4=O)C(=O)N[
    S](=O)(=O)C6(C)CC6)NC(=O)OC7C[C@H]8C[C@H
    ]8C7)c(nc2c1)C(F)(F)F; CC1(CC1)S(=O)(=O)
    NC(=O)C23CC2C=CCCCCCC(C(=O)N4CC(CC4C(=O)
    N3)Oc5c(nc6cc(ccc6n5)OC)C(F)(F)F)NC(=O)O
    C7CC8CC8C7; CC1(CC1)S(=O)(=O)NC(=O)[C@@]
    23C[C@H]2/C=C\CCCCC[C@@H](C(=O)N4C[C@@H]
    (C[C@H]4C(=O)N3)Oc5c(nc6cc(ccc6n5)OC)C(F
    )(F)F)NC(=O)OC7C[C@H]8C[C@H]8C7; COc1ccc
    2nc(O[CH]3C[CH]4N(C3)C(=O)[CH](CCCCCC=C[
    CH]5C[C]5(NC4=O)C(=O)N[S](=O)(=O)C6(C)CC
    6)NC(=O)OC7C[CH]8C[CH]8C7)c(nc2c1)C(F)(F
    )F; C48C(NC(C1N(CC(C1)Oc3nc2c(cc(cc2)OC)
    nc3C(F)(F)F)C(C(CCCCCC=C4)NC(=O)OC5CC6C(
    C5)C6)=O)=O)(C(NS(C7(CC7)C)(=O)=O)=O)C8    		 (1R,3r,5S)-bicyclo[3.1.0]hexan-3-yl [(2R,6S,12Z,13aS,14aR,16aS)-2-{[6-methoxy-3-(trifluoromethyl)quinoxalin-2-yl]oxy}-14a-{[(1-methylcyclopropyl)sulfonyl]carbamoyl}-5,16-dioxo-1,2,3,5,6,7,8,9,10,11,13a,14,14a,15,16,16a-hexadecahydrocyclopropa[e]pyrrolo[1,2-a][1,4]diazacyclopentadecin-6-yl]carbamate
    47501 XSZ 1 C20 H23 Cl N4 O3 InChI=1S/C20H23ClN4O3/c1-
    20(2,3)14-5-12(7-22)15(21
    )6-17(14)28-11-18-23-8-16
    (25(18)4)19(26)24-13-9-27
    -10-13/h5-6,8,13H,9-11H2,
    1-4H3,(H,24,26);
    JPNUGKISBPDCQB-UHFFFAOYSA-N    		 O=C(NC1COC1)c1cnc(COc2cc(Cl)c(C#N)cc2C(C
    )(C)C)n1C; CC(C)(C)c1cc(c(cc1OCc2ncc(n2C
    )C(=O)NC3COC3)Cl)C#N; Cn1c(COc2cc(Cl)c(c
    c2C(C)(C)C)C#N)ncc1C(=O)NC3COC3    		 2-[(2-tert-butyl-5-chloro-4-cyanophenoxy)methyl]-1-methyl-N-(oxetan-3-yl)-1H-imidazole-5-carboxamide
    47502 XT0
    ZINC000584905740    		 8 C21 H20 N4 O2 InChI=1S/C21H20N4O2/c22-1
    2-17-7-3-4-8-20(17)27-21-
    10-9-15(11-19(21)26)13-25
    -14-18(23-24-25)16-5-1-2-
    6-16/h3-4,7-11,14,16,26H,
    1-2,5-6,13H2;
    JZCMMIRMZDKLJY-UHFFFAOYSA-N    		 c1ccc(c(c1)C#N)Oc2ccc(cc2O)Cn3cc(nn3)C4C
    CCC4; Oc1cc(Cn2cc(nn2)C3CCCC3)ccc1Oc4ccc
    cc4C#N    		 2-[4-[(4-cyclopentyl-1,2,3-triazol-1-yl)methyl]-2-oxidanyl-phenoxy]benzenecarbonitrile;
    PT512
    47503 XT1
    CHEMBL443145
    ZINC000085601555    		 1 C45 H70 O13 InChI=1S/C45H70O13/c1-25-
    21-35(56-45(23-25)36(47)1
    3-12-32(55-45)24-42(7,51)
    41(49)50)26(2)10-11-31-15
    -17-43(54-31)18-16-34-40(
    57-43)37(48)30(6)39(53-34
    )33(46)22-28(4)38-27(3)14
    -19-44(58-38)29(5)9-8-20-
    52-44/h10-11,23,26-29,31-
    40,46-48,51H,6,8-9,12-22,
    24H2,1-5,7H3,(H,49,50)/b1
    1-10+/t26-,27-,28+,29-,31
    +,32+,33+,34-,35+,36-,37-
    ,38+,39+,40-,42-,43-,44-,
    45-/m1/s1;
    CLBIEZBAENPDFY-HNXGFDTJSA-N    		 C[C@@H]1CC[C@]2([C@@H](CCCO2)C)O[C@@H]1[
    C@@H](C)C[C@@H]([C@@H]3C(=C)[C@H]([C@H]4
    [C@H](O3)CC[C@]5(O4)CC[C@@H](O5)/C=C/[C@
    @H](C)[C@@H]6CC(=C[C@@]7(O6)[C@@H](CC[C@
    H](O7)C[C@](C)(C(=O)O)O)O)C)O)O; C[C@@H]
    1CC[C@@]2(OCCC[C@H]2C)O[C@@H]1[C@@H](C)C
    [C@H](O)[C@H]3O[C@@H]4CC[C@@]5(CC[C@@H](
    O5)\C=C\[C@@H](C)[C@@H]6CC(=C[C@@]7(O[C@
    @H](CC[C@H]7O)C[C@@](C)(O)C(O)=O)O6)C)O[
    C@H]4[C@H](O)C3=C; C[CH]1CC[C]2(OCCC[CH]
    2C)O[CH]1[CH](C)C[CH](O)[CH]3O[CH]4CC[C]
    5(CC[CH](O5)C=C[CH](C)[CH]6CC(=C[C]7(O[C
    H](CC[CH]7O)C[C](C)(O)C(O)=O)O6)C)O[CH]4
    [CH](O)C3=C; CC1CCC2(C(CCCO2)C)OC1C(C)CC
    (C3C(=C)C(C4C(O3)CCC5(O4)CCC(O5)C=CC(C)C
    6CC(=CC7(O6)C(CCC(O7)CC(C)(C(=O)O)O)O)C)
    O)O; O=C(O)C(O)(C)CC7OC1(OC(CC(=C1)C)C(/
    C=C/C6OC2(OC3C(O)\C(=C)C(OC3CC2)C(O)CC(C
    )C5OC4(OCCCC4C)CCC5C)CC6)C)C(O)CC7    		 (2R)-3-[(2S,5R,6R,8S)-8-{(1R,2E)-3-[(2R,4a'R,5R,6'S,8'R,8a'S)-6'-{(1S,3S)-3-[(2S,3R,6R,11R)-3,11-dimethyl-1,7-dioxaspiro[5.5]undec-2-yl]-1-hydroxybutyl}-8'-hydroxy-7'-methylideneoctahydro-3H,3'H-spiro[furan-2,2'-pyrano[3,2-b]pyran]-5-yl]-1-methylprop-2-en-1-yl}-5-hydroxy-10-methyl-1,7-dioxaspiro[5.5]undec-10-en-2-yl]-2-hydroxy-2-methylpropanoic acid;
    DINOPHYSISTOXIN-1
    47504 XT2
    ZINC000098209619    		 1 C44 H68 O13 InChI=1S/C44H68O13/c1-25-
    21-35(56-44(23-25)36(46)1
    4-13-31(54-44)24-41(6,50)
    40(48)49)26(2)11-12-30-15
    -18-42(53-30)19-16-34-39(
    57-42)37(47)29(5)38(52-34
    )32(45)22-27(3)33-10-7-17
    -43(55-33)28(4)9-8-20-51-
    43/h11-12,23,26-28,30-39,
    45-47,50H,5,7-10,13-22,24
    H2,1-4,6H3,(H,48,49)/b12-
    11+/t26-,27+,28+,30+,31+,
    32+,33+,34-,35+,36-,37-,3
    8+,39-,41-,42-,43-,44-/m1
    /s1;
    BRFKTXCAUCYQBT-AKHROESGSA-N    		 CC1CCCOC12CCCC(O2)C(C)CC(C3C(=C)C(C4C(O3
    )CCC5(O4)CCC(O5)C=CC(C)C6CC(=CC7(O6)C(CC
    C(O7)CC(C)(C(=O)O)O)O)C)O)O; C[C@@H](C[C
    @H](O)[C@H]1O[C@@H]2CC[C@@]3(CC[C@@H](O3
    )\C=C\[C@@H](C)[C@@H]4CC(=C[C@@]5(O[C@@H
    ](CC[C@H]5O)C[C@@](C)(O)C(O)=O)O4)C)O[C@
    H]2[C@H](O)C1=C)[C@@H]6CCC[C@@]7(OCCC[C@
    @H]7C)O6; O=C(O)C(O)(C)CC7OC1(OC(CC(=C1)
    C)C(/C=C/C6OC2(OC3C(O)\C(=C)C(OC3CC2)C(O
    )CC(C)C5OC4(OCCCC4C)CCC5)CC6)C)C(O)CC7;
    C[CH](C[CH](O)[CH]1O[CH]2CC[C]3(CC[CH](O
    3)C=C[CH](C)[CH]4CC(=C[C]5(O[CH](CC[CH]5
    O)C[C](C)(O)C(O)=O)O4)C)O[CH]2[CH](O)C1=
    C)[CH]6CCC[C]7(OCCC[CH]7C)O6; C[C@H]1CCC
    O[C@@]12CCC[C@H](O2)[C@@H](C)C[C@@H]([C@
    @H]3C(=C)[C@H]([C@H]4[C@H](O3)CC[C@]5(O4
    )CC[C@@H](O5)/C=C/[C@@H](C)[C@@H]6CC(=C[
    C@@]7(O6)[C@@H](CC[C@H](O7)C[C@](C)(C(=O
    )O)O)O)C)O)O    		 (2R)-2-hydroxy-3-[(2S,5R,6R,8S)-5-hydroxy-8-{(1R,2E)-3-[(2R,4a'R,5R,6'S,8'R,8a'S)-8'-hydroxy-6'-{(1S,3S)-1-hydroxy-3-[( 2S,6R,11S)-11-methyl-1,7-dioxaspiro[5.5]undec-2-yl]butyl}-7'-methylideneoctahydro-3H,3'H-spiro[furan-2,2'-pyrano[3,2-b]p yran]-5-yl]-1-methylprop-2-en-1-yl}-10-methyl-1,7-dioxaspiro[5.5]undec-10-en-2-yl]-2-methylpropanoic acid;
    DINOPHYSISTOXIN-2
    47505 XT3
    ZINC000584905735    		 8 C22 H22 N4 O2 InChI=1S/C22H22N4O2/c23-1
    3-18-8-4-5-9-21(18)28-22-
    11-10-16(12-20(22)27)14-2
    6-15-19(24-25-26)17-6-2-1
    -3-7-17/h4-5,8-12,15,17,2
    7H,1-3,6-7,14H2;
    IXUICFFBXXUCFL-UHFFFAOYSA-N    		 c1ccc(c(c1)C#N)Oc2ccc(cc2O)Cn3cc(nn3)C4C
    CCCC4; Oc1cc(Cn2cc(nn2)C3CCCCC3)ccc1Oc4c
    cccc4C#N    		 2-[4-[(4-cyclohexyl-1,2,3-triazol-1-yl)methyl]-2-oxidanyl-phenoxy]benzenecarbonitrile
    47506 XT4 1 C37 H47 F3 N6 O9 S InChI=1S/C37H47F3N6O9S/c1
    -34(2,3)55-33(50)43-25-12
    -10-8-6-7-9-11-21-19-36(2
    1,32(49)45-56(51,52)35(4)
    15-16-35)44-29(47)27-18-2
    3(20-46(27)31(25)48)54-30
    -28(37(38,39)40)41-26-17-
    22(53-5)13-14-24(26)42-30
    /h9,11,13-14,17,21,23,25,
    27H,6-8,10,12,15-16,18-20
    H2,1-5H3,(H,43,50)(H,44,4
    7)(H,45,49)/b11-9-/t21-,2
    3-,25+,27+,36-/m1/s1;
    IYYDCFFQTJJOBE-NTPKMKHWSA-N    		 CC1(CC1)S(=O)(=O)NC(=O)[C@@]23C[C@H]2/C=
    C\CCCCC[C@@H](C(=O)N4C[C@@H](C[C@H]4C(=O
    )N3)Oc5c(nc6cc(ccc6n5)OC)C(F)(F)F)NC(=O)
    OC(C)(C)C; COc1ccc2nc(O[C@@H]3C[C@@H]4N(
    C3)C(=O)[C@H](CCCCC\C=C/[C@@H]5C[C@]5(NC
    4=O)C(=O)N[S](=O)(=O)C6(C)CC6)NC(=O)OC(C
    )(C)C)c(nc2c1)C(F)(F)F; C15CC1(NC(C4CC(O
    c3nc2c(cc(cc2)OC)nc3C(F)(F)F)CN4C(C(NC(O
    C(C)(C)C)=O)CCCCCC=C5)=O)=O)C(NS(C6(C)CC
    6)(=O)=O)=O; CC1(CC1)S(=O)(=O)NC(=O)C23C
    C2C=CCCCCCC(C(=O)N4CC(CC4C(=O)N3)Oc5c(nc
    6cc(ccc6n5)OC)C(F)(F)F)NC(=O)OC(C)(C)C;
    COc1ccc2nc(O[CH]3C[CH]4N(C3)C(=O)[CH](CC
    CCCC=C[CH]5C[C]5(NC4=O)C(=O)N[S](=O)(=O)
    C6(C)CC6)NC(=O)OC(C)(C)C)c(nc2c1)C(F)(F)
    F    		 tert-butyl [(2R,6S,12Z,13aS,14aR,16aS)-2-{[6-methoxy-3-(trifluoromethyl)quinoxalin-2-yl]oxy}-14a-{[(1-methylcyclopropyl)sulfonyl]carbamoyl}-5,16-dioxo-1,2,3,5,6,7,8,9,10,11,13a,14,14a,15,16,16a-hexadecahydrocyclopropa[e]pyrrolo[1,2-a][1,4]diazacyclopentadecin-6-yl]carbamate
    47507 XT5
    ZINC000584905757    		 7 C19 H19 N3 O2 InChI=1S/C19H19N3O2/c1-13
    -4-2-3-5-18(13)24-19-9-6-
    14(10-17(19)23)11-22-12-1
    6(20-21-22)15-7-8-15/h2-6
    ,9-10,12,15,23H,7-8,11H2,
    1H3;
    VWPWFFSOJLWTDA-UHFFFAOYSA-N    		 Cc1ccccc1Oc2ccc(Cn3cc(nn3)C4CC4)cc2O; Cc
    1ccccc1Oc2ccc(cc2O)Cn3cc(nn3)C4CC4    		 5-[(4-cyclopropyl-1,2,3-triazol-1-yl)methyl]-2-(2-methylphenoxy)phenol
    47508 XT7
    CHEMBL5079592    		 2 C29 H36 N4 O2 S InChI=1S/C29H36N4O2S/c1-1
    8-6-7-23(33-24-15-30-16-2
    4)14-27(18)29(35)32-19(2)
    20-4-3-5-21(12-20)28-11-1
    0-26(36-28)17-31-22-8-9-2
    5(34)13-22/h3-7,10-12,14,
    19,22,24-25,30-31,33-34H,
    8-9,13,15-17H2,1-2H3,(H,3
    2,35)/t19-,22+,25-/m1/s1;
    IGVYCVBUHQMNRZ-RZTXVSJASA-N    		 CC(NC(c1cc(ccc1C)NC2CNC2)=O)c3cc(ccc3)c5
    ccc(CNC4CC(CC4)O)s5; Cc1ccc(cc1C(=O)NC(C
    )c2cccc(c2)c3ccc(s3)CNC4CCC(C4)O)NC5CNC5
    ; Cc1ccc(cc1C(=O)N[C@H](C)c2cccc(c2)c3cc
    c(s3)CN[C@H]4CC[C@H](C4)O)NC5CNC5; C[CH]
    (NC(=O)c1cc(NC2CNC2)ccc1C)c3cccc(c3)c4sc
    (CN[CH]5CC[CH](O)C5)cc4; C[C@@H](NC(=O)c
    1cc(NC2CNC2)ccc1C)c3cccc(c3)c4sc(CN[C@H]
    5CC[C@@H](O)C5)cc4    		 5-[(azetidin-3-yl)amino]-N-[(1R)-1-{3-[5-({[(1S,3R)-3-hydroxycyclopentyl]amino}methyl)thiophen-2-yl]phenyl}ethyl]-2-methylbenzamide
    47509 XT8 1 C15 H18 N2 O6 S2 InChI=1S/C15H18N2O6S2/c1-
    15(2)10(14(22)23)17-12(25
    -15)8(5-18)16-11(19)9(13(
    20)21)7-3-4-24-6-7/h3-6,8
    -10,12,17H,1-2H3,(H,16,19
    )(H,20,21)(H,22,23)/t8-,9
    -,10+,12-/m1/s1;
    GQZADNJRZOHJDT-MWGHHZFTSA-N    		 CC1([C@@H](N[C@H](S1)[C@@H](C=O)NC(=O)[C
    @@H](c2ccsc2)C(=O)O)C(=O)O)C; CC1(C)S[C@
    @H](N[C@H]1C(O)=O)[C@H](NC(=O)[C@H](C(O)
    =O)c2cscc2)C=O; CC1(C)S[CH](N[CH]1C(O)=O
    )[CH](NC(=O)[CH](C(O)=O)c2cscc2)C=O; CC1
    (C(NC(S1)C(C=O)NC(=O)C(c2ccsc2)C(=O)O)C(
    =O)O)C; C(=O)C(NC(C(c1cscc1)C(O)=O)=O)C2
    SC(C(C(O)=O)N2)(C)C    		 (2R,4S)-2-[(1R)-1-{[(2R)-2-carboxy-2-(thiophen-3-yl)acetyl]amino}-2-oxoethyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid;
    ticarcillin
    47510 XT9 1 C19 H26 N2 O3 InChI=1S/C19H26N2O3/c1-2-
    8-21-9-7-18-15-11-3-4-13(
    22)16(15)24-17(18)12(20)5
    -6-19(18,23)14(21)10-11/h
    3-4,12,14,17,22-23H,2,5-1
    0,20H2,1H3/t12-,14+,17+,1
    8-,19-/m1/s1;
    SZCSIOFISXRVGM-UBDCPRGSSA-N    		 Oc1ccc2CC3N(CCC45C(Oc1c24)C(N)CCC35O)CCC
    ; CCCN1CC[C]23[CH]4Oc5c(O)ccc(C[CH]1[C]2
    (O)CC[CH]4N)c35; CCCN1CC[C@@]23[C@H]4Oc5
    c(O)ccc(C[C@H]1[C@]2(O)CC[C@H]4N)c35; CC
    CN1CCC23c4c5ccc(c4OC2C(CCC3(C1C5)O)N)O;
    CCCN1CC[C@@]23c4c5ccc(c4O[C@H]2[C@@H](CC
    [C@]3([C@@H]1C5)O)N)O    		 6beta-amino-17-propyl-5alpha,9alpha,13alpha-4,5-epoxymorphinan-3,14-diol
    47511 XTA
    CHEMBL5208861    		 1 C28 H32 Cl2 N6 O3 InChI=1S/C28H32Cl2N6O3/c1
    -34-6-8-36(9-7-34)28-31-1
    6-24(17-32-28)39-26-11-20
    (18-35-4-2-19(3-5-35)12-2
    7(37)38)10-25(33-26)21-13
    -22(29)15-23(30)14-21/h10
    -11,13-17,19H,2-9,12,18H2
    ,1H3,(H,37,38);
    AZEJIKZNBHEXCM-UHFFFAOYSA-N    		 c2nc(N1CCN(C)CC1)ncc2Oc4cc(CN3CCC(CC(O)=
    O)CC3)cc(n4)c5cc(cc(c5)Cl)Cl; CN1CCN(CC1
    )c2ncc(Oc3cc(CN4CCC(CC4)CC(O)=O)cc(n3)c5
    cc(Cl)cc(Cl)c5)cn2; CN1CCN(CC1)c2ncc(cn2
    )Oc3cc(cc(n3)c4cc(cc(c4)Cl)Cl)CN5CCC(CC5
    )CC(=O)O    		 (1-{[2-(3,5-dichlorophenyl)-6-{[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]oxy}pyridin-4-yl]methyl}piperidin-4-yl)acetic acid
    47512 XTB 1 C28 H28 Cl N5 O4 InChI=1S/C28H28ClN5O4/c1-
    32(15-18-2-3-21(14-30)23(
    29)12-18)26(35)16-34-17-3
    1-24-5-4-20(13-22(24)27(3
    4)36)19-6-9-33(10-7-19)28
    (37)25-8-11-38-25/h2-5,12
    -13,17,19,25H,6-11,15-16H
    2,1H3;
    XIFPUYLQCKLVLP-UHFFFAOYSA-N    		 O=C(N1CCC(CC1)c1ccc2N=CN(CC(=O)N(C)Cc3cc
    c(C#N)c(Cl)c3)C(=O)c2c1)C1CCO1; CN(Cc1cc
    c(c(c1)Cl)C#N)C(=O)CN2C=Nc3ccc(cc3C2=O)C
    4CCN(CC4)C(=O)C5CCO5; CN(Cc1ccc(C#N)c(Cl
    )c1)C(=O)CN2C=Nc3ccc(cc3C2=O)C4CCN(CC4)C
    (=O)[CH]5CCO5; CN(Cc1ccc(c(c1)Cl)C#N)C(=
    O)CN2C=Nc3ccc(cc3C2=O)C4CCN(CC4)C(=O)[C@
    @H]5CCO5; CN(Cc1ccc(C#N)c(Cl)c1)C(=O)CN2
    C=Nc3ccc(cc3C2=O)C4CCN(CC4)C(=O)[C@@H]5C
    CO5    		 N-[(3-chloro-4-cyanophenyl)methyl]-N-methyl-2-[6-{1-[(2R)-oxetane-2-carbonyl]piperidin-4-yl}-4-oxoquinazolin-3(4H)-yl]acetamide
    47513 XTC
    ZINC000013736631    		 1 C21 H21 N3 O9 InChI=1S/C21H21N3O9/c1-23
    (2)14-9-6-8-5-7-3-4-10(24
    (32)33)15(25)11(7)16(26)1
    2(8)18(28)21(9,31)19(29)1
    3(17(14)27)20(22)30/h3-4,
    8-9,14,25,27-28,31H,5-6H2
    ,1-2H3,(H2,22,30)/t8-,9-,
    14-,21-/m0/s1;
    IEJWCNPEOOQYLP-CROFIWJMSA-N    		 CN(C)[C@H]1[C@@H]2C[C@@H]3Cc4ccc(c(c4C(=
    O)C3=C([C@@]2(C(=O)C(=C1O)C(=O)N)O)O)O)[
    N+](=O)[O-]; CN(C)[CH]1[CH]2C[CH]3Cc4ccc
    (c(O)c4C(=O)C3=C(O)[C]2(O)C(=O)C(=C1O)C(
    N)=O)[N+]([O-])=O; [O-][N+](=O)c2c(O)c3C
    (=O)C1=C(O)C4(O)C(=O)C(=C(O)C(N(C)C)C4CC
    1Cc3cc2)C(=O)N; CN(C)[C@H]1[C@@H]2C[C@@H
    ]3Cc4ccc(c(O)c4C(=O)C3=C(O)[C@]2(O)C(=O)
    C(=C1O)C(N)=O)[N+]([O-])=O; CN(C)C1C2CC3
    Cc4ccc(c(c4C(=O)C3=C(C2(C(=O)C(=C1O)C(=O
    )N)O)O)O)[N+](=O)[O-]    		 (4S,4aS,5aR,12aS)-4-(dimethylamino)-3,10,12,12a-tetrahydroxy-9-nitro-1,11-dioxo-1,4,4a,5,5a,6,11,12a-octahydrotetracene-2-carboxamide;
    9-NITROTETRACYCLINE
    47514 XTD
    CHEMBL564720
    ZINC000043009444    		 1 C19 H10 Cl F6 N O S InChI=1S/C19H10ClF6NOS/c2
    0-13-3-1-9(2-4-13)16(28)1
    5-14(8-29-17(15)27)10-5-1
    1(18(21,22)23)7-12(6-10)1
    9(24,25)26/h1-8H,27H2;
    IVHJBJJHYFIUOA-UHFFFAOYSA-N    		 c3(C(c1c(csc1N)c2cc(C(F)(F)F)cc(c2)C(F)(
    F)F)=O)ccc(cc3)Cl; c1cc(ccc1C(=O)c2c(csc
    2N)c3cc(cc(c3)C(F)(F)F)C(F)(F)F)Cl; Nc1s
    cc(c2cc(cc(c2)C(F)(F)F)C(F)(F)F)c1C(=O)c
    3ccc(Cl)cc3    		 {2-amino-4-[3,5-bis(trifluoromethyl)phenyl]thiophen-3-yl}(4-chlorophenyl)methanone
    47515 XTE 4 C13 H16 F N6 O12 P3 InChI=1S/C13H16FN6O12P3/c
    14-2-6-7(20-5-17-9-10(20)
    18-12(16)19-11(9)22)1-8(2
    1)13(6,3-15)4-30-34(26,27
    )32-35(28,29)31-33(23,24)
    25/h2,5,7-8,21H,1,4H2,(H,
    26,27)(H,28,29)(H2,23,24,
    25)(H3,16,18,19,22)/b6-2-
    /t7-,8-,13-/m0/s1;
    SFMARLKONYYOBM-AJJLHOQASA-N    		 NC1=Nc2n(cnc2C(=O)N1)[C@H]/3C[C@H](O)[C@
    ](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)(C
    #N)C/3=C/F; c1nc2c(n1C3CC(C(C3=CF)(COP(=
    O)(O)OP(=O)(O)OP(=O)(O)O)C#N)O)N=C(NC2=O
    )N; c1nc2c(n1[C@H]\3C[C@@H]([C@](/C3=C\F
    )(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)C#N)O)N=
    C(NC2=O)N; NC1=Nc2n(cnc2C(=O)N1)[CH]3C[C
    H](O)[C](CO[P](O)(=O)O[P](O)(=O)O[P](O)(
    O)=O)(C#N)C3=CF    		 E-CFCP-triphosphate;
    [[(1~{S},2~{E},3~{S},5~{S})-3-(2-azanyl-6-oxidanylidene-1~{H}-purin-9-yl)-1-cyano-2-(fluoranylmethylidene)-5-oxidanyl-cyclopentyl]methoxy-oxidanyl-phosphoryl] phosphono hydrogen phosphate
    47516 XTF
    ZINC000098209620    		 0 C12 H16 F N2 O7 P InChI=1S/C12H16FN2O7P/c1-
    6-4-15(12(18)14-11(6)17)8
    -3-2-7(10(16)9(8)13)5-22-
    23(19,20)21/h2-4,7-10,16H
    ,5H2,1H3,(H,14,17,18)(H2,
    19,20,21)/t7-,8-,9+,10-/m
    1/s1;
    SCEMIIMDMHPBIC-DOLQZWNJSA-N    		 CC1=CN([CH]2C=C[CH](CO[P](O)(O)=O)[CH](O
    )[CH]2F)C(=O)NC1=O; CC1=CN(C(=O)NC1=O)[C
    @@H]2C=C[C@@H]([C@H]([C@H]2F)O)COP(=O)(O
    )O; CC1=CN(C(=O)NC1=O)C2C=CC(C(C2F)O)COP
    (=O)(O)O; O=P(O)(O)OCC2C=CC(N1C=C(C(=O)N
    C1=O)C)C(F)C2O; CC1=CN([C@@H]2C=C[C@H](C
    O[P](O)(O)=O)[C@@H](O)[C@H]2F)C(=O)NC1=O    		 [(1R,4R,5S,6R)-5-fluoro-6-hydroxy-4-(5-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)cyclohex-2-en-1-yl]methyl dihydrogen phosphate
    47517 XTG
    DB04807
    ZINC000012504521    		 8 C17 H23 N O11 S InChI=1S/C17H23NO11S/c19-
    9-5-27-17(15(24)11(9)20)3
    0-6-10-12(21)13(22)14(23)
    16(29-10)28-8-3-1-7(2-4-8
    )18(25)26/h1-4,9-17,19-24
    H,5-6H2/t9-,10-,11+,12-,1
    3+,14-,15-,16-,17-/m1/s1;
    HQYVHBCTLFPWRQ-ZMFOIVQCSA-N    		 c1cc(ccc1[N+](=O)[O-])O[C@H]2[C@@H]([C@H
    ]([C@@H]([C@H](O2)CS[C@@H]3[C@@H]([C@H](
    [C@@H](CO3)O)O)O)O)O)O; O[C@@H]1CO[C@H](
    SC[C@H]2O[C@@H](Oc3ccc(cc3)[N+]([O-])=O)
    [C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H]1
    O; O[CH]1CO[CH](SC[CH]2O[CH](Oc3ccc(cc3)
    [N+]([O-])=O)[CH](O)[CH](O)[CH]2O)[CH](O
    )[CH]1O; c1cc(ccc1[N+](=O)[O-])OC2C(C(C(
    C(O2)CSC3C(C(C(CO3)O)O)O)O)O)O; [O-][N+]
    (=O)c3ccc(OC2OC(CSC1OCC(O)C(O)C1O)C(O)C(
    O)C2O)cc3    		 4-NITROPHENYL 6-THIO-6-S-ALPHA-D-XYLOPYRANOSYL-BETA-D-GLUCOPYRANOSIDE;
    4-NITROPHENYL-(6-S-ALPHA-D-XYLOPYRANOSYL)-BETA-D-GLUCOPYRANOSIDE
    47518 XTH
    ZINC000058639110    		 0 C11 H17 N2 O8 P InChI=1S/C11H17N2O8P/c1-6
    -4-13(11(16)12-10(6)15)9-
    3-2-7(14)8(21-9)5-20-22(1
    7,18)19/h4,7-9,14H,2-3,5H
    2,1H3,(H,12,15,16)(H2,17,
    18,19)/t7-,8+,9+/m0/s1;
    DUSDVRPQFGBMGI-DJLDLDEBSA-N    		 CC1=CN([C@H]2CC[C@H](O)[C@@H](CO[P](O)(O
    )=O)O2)C(=O)NC1=O; O=C1NC(=O)N(C=C1C)C2O
    C(C(O)CC2)COP(=O)(O)O; CC1=CN(C(=O)NC1=O
    )C2CCC(C(O2)COP(=O)(O)O)O; CC1=CN([CH]2C
    C[CH](O)[CH](CO[P](O)(O)=O)O2)C(=O)NC1=O
    ; CC1=CN(C(=O)NC1=O)[C@H]2CC[C@@H]([C@H]
    (O2)COP(=O)(O)O)O    		 1-(2,3-DIDEOXY-6-O-PHOSPHONO-BETA-D-ERYTHRO-HEXOPYRANOSYL)-5-METHYLPYRIMIDINE-2,4(1H,3H)-DIONE;
    2',3'-DI-DEOXY-BETA-D-GLUCOPYRANOSYL THYMINE
    47519 XTI
    CHEMBL5433617    		 2 C13 H13 N7 S InChI=1S/C13H13N7S/c1-19-
    8-14-4-9(19)10-5-20(2-3-2
    1-10)13-11-12(16-6-15-11)
    17-7-18-13/h4-8H,2-3H2,1H
    3,(H,15,16,17,18);
    IEDDDZFQZKDRBJ-UHFFFAOYSA-N    		 Cn1cncc1C1=CN(CCS1)c1ncnc2[NH]cnc12; Cn1
    cncc1C2=CN(CCS2)c3ncnc4[nH]cnc34; Cn1cnc
    c1C2=CN(CCS2)c3c4c([nH]cn4)ncn3    		 6-[(6M)-6-(1-methyl-1H-imidazol-5-yl)-2,3-dihydro-4H-1,4-thiazin-4-yl]-9H-purine;
    Aplithianine A
    47520 XTJ 1 C21 H28 F N3 O5 InChI=1S/C21H28FN3O5/c22-
    16-3-1-2-14(8-16)12-30-21
    (29)25-18(9-13-4-5-13)20(
    28)24-17(11-26)10-15-6-7-
    23-19(15)27/h1-3,8,13,15,
    17-18,26H,4-7,9-12H2,(H,2
    3,27)(H,24,28)(H,25,29)/t
    15-,17-,18-/m0/s1;
    ZGWMPLGBRIXUDR-SZMVWBNQSA-N    		 c1cc(cc(c1)F)COC(=O)NC(CC2CC2)C(=O)NC(CC
    3CCNC3=O)CO; OC[CH](C[CH]1CCNC1=O)NC(=O)
    [CH](CC2CC2)NC(=O)OCc3cccc(F)c3; OC[C@H]
    (C[C@@H]1CCNC1=O)NC(=O)[C@H](CC2CC2)NC(=
    O)OCc3cccc(F)c3; c1cc(cc(c1)F)COC(=O)N[C
    @@H](CC2CC2)C(=O)N[C@@H](C[C@@H]3CCNC3=O
    )CO; C3(=O)C(CC(CO)NC(C(CC1CC1)NC(=O)OCc
    2cccc(c2)F)=O)CCN3    		 (3-fluorophenyl)methyl [(2S)-3-cyclopropyl-1-oxo-1-({(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}amino)propan-2-yl]carbamate
    47521 XTK
    ZINC000263620785    		 1 C17 H23 N3 O2 InChI=1S/C17H23N3O2/c1-11
    -5-6-15(14-7-12(8-18)20-1
    6(11)14)22-10-13(21)9-19-
    17(2,3)4/h5-7,13,19-21H,9
    -10H2,1-4H3/t13-/m0/s1;
    NDCOGBYMSDLXAU-ZDUSSCGKSA-N    		 Cc1ccc(OC[C@@H](O)CNC(C)(C)C)c2cc([nH]c1
    2)C#N; Cc1ccc(c2c1[nH]c(c2)C#N)OC[C@H](C
    NC(C)(C)C)O; Cc1ccc(c2c1[nH]c(c2)C#N)OCC
    (CNC(C)(C)C)O; Cc1ccc(OC[CH](O)CNC(C)(C)
    C)c2cc([nH]c12)C#N    		 4-[(2S)-3-(tert-butylamino)-2-hydroxypropoxy]-7-methyl-1H-indole-2-carbonitrile
    47522 XTL
    ZINC000058639111    		 0 C12 H17 N2 O7 P InChI=1S/C12H17N2O7P/c1-7
    -5-14(12(17)13-11(7)16)9-
    3-2-8(10(15)4-9)6-21-22(1
    8,19)20/h2-3,5,8-10,15H,4
    ,6H2,1H3,(H,13,16,17)(H2,
    18,19,20)/t8-,9-,10+/m0/s
    1;
    PIQIDTLVJACCCC-LPEHRKFASA-N    		 CC1=CN(C(=O)NC1=O)C2CC(C(C=C2)COP(=O)(O)
    O)O; O=P(O)(O)OCC2C=CC(N1C=C(C(=O)NC1=O)
    C)CC2O; CC1=CN([C@@H]2C[C@@H](O)[C@H](CO
    [P](O)(O)=O)C=C2)C(=O)NC1=O; CC1=CN(C(=O
    )NC1=O)[C@@H]2C[C@H]([C@@H](C=C2)COP(=O)
    (O)O)O; CC1=CN([CH]2C[CH](O)[CH](CO[P](O
    )(O)=O)C=C2)C(=O)NC1=O    		 [(1S,4R,6R)-6-HYDROXY-4-(THYMIN-9-YL)CYCLOHEX-2-EN-1-YL]METHYL DIHYDROGEN PHOSPHATE
    47523 XTM 2 C21 H30 F N3 O5 InChI=1S/C21H30FN3O5/c1-1
    3(2)8-18(25-21(29)30-12-1
    4-4-3-5-16(22)9-14)20(28)
    24-17(11-26)10-15-6-7-23-
    19(15)27/h3-5,9,13,15,17-
    18,26H,6-8,10-12H2,1-2H3,
    (H,23,27)(H,24,28)(H,25,2
    9)/t15-,17-,18-/m0/s1;
    KSFOLLAEZGAOFV-SZMVWBNQSA-N    		 CC(C)CC(C(=O)NC(CC1CCNC1=O)CO)NC(=O)OCc2
    cccc(c2)F; CC(C)C[CH](NC(=O)OCc1cccc(F)c
    1)C(=O)N[CH](CO)C[CH]2CCNC2=O; CC(C)C[C@
    H](NC(=O)OCc1cccc(F)c1)C(=O)N[C@H](CO)C[
    C@@H]2CCNC2=O; CC(C)C[C@@H](C(=O)N[C@@H]
    (C[C@@H]1CCNC1=O)CO)NC(=O)OCc2cccc(c2)F;
    C2(=O)C(CC(NC(C(CC(C)C)NC(OCc1cccc(F)c1
    )=O)=O)CO)CCN2    		 N~2~-{[(3-fluorophenyl)methoxy]carbonyl}-N-{(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-L-leucinamide
    47524 XTN
    CHEMBL1236854
    ZINC000012660678    		 1 C6 H5 N5 O2 InChI=1S/C6H5N5O2/c7-6-10
    -4-3(5(13)11-6)9-2(12)1-8
    -4/h1H,(H,9,12)(H3,7,8,10
    ,11,13);
    VURKRJGMSKJIQX-UHFFFAOYSA-N    		 NC1=NC(=O)C2=C(N1)N=CC(=O)N2; O=C1C=NC2=
    C(N1)C(=O)N=C(N)N2; C1=NC2=C(C(=O)N=C(N2
    )N)NC1=O    		 2-amino-1,5-dihydropteridine-4,6-dione;
    Xanthopterin
    47525 XTO
    CHEMBL5820355    		 1 C24 H26 F4 N6 O5 S2 InChI=1S/C24H26F4N6O5S2/c
    1-15-30-32-34(31-15)14-17
    -12-18(24(26,27)28)4-2-16
    (17)3-7-23(35)33-10-8-19(
    9-11-33)40(36,37)22-6-5-2
    0(13-21(22)25)41(29,38)39
    /h2,4-6,12-13,19H,3,7-11,
    14H2,1H3,(H2,29,38,39);
    STNNVRLDLJCTHK-UHFFFAOYSA-N    		 Cc1nnn(Cc2cc(ccc2CCC(=O)N3CCC(CC3)[S](=O
    )(=O)c4ccc(cc4F)[S](N)(=O)=O)C(F)(F)F)n1
    ; Cc1nnn(n1)Cc2cc(ccc2CCC(=O)N3CCC(CC3)S
    (=O)(=O)c4ccc(cc4F)S(=O)(=O)N)C(F)(F)F;
    NS(=O)(=O)c1ccc(c(F)c1)S(=O)(=O)C1CCN(CC
    1)C(=O)CCc1ccc(cc1Cn1nc(C)nn1)C(F)(F)F    		 3-fluoro-4-[1-(3-{2-[(5-methyl-2H-tetrazol-2-yl)methyl]-4-(trifluoromethyl)phenyl}propanoyl)piperidine-4-sulfonyl]benzene-1-sulfonamide
    47526 XTP 2 C21 H29 N3 O5 InChI=1S/C21H29N3O5/c25-1
    2-17(11-16-8-9-22-19(16)2
    6)23-20(27)18(10-14-6-7-1
    4)24-21(28)29-13-15-4-2-1
    -3-5-15/h1-5,14,16-18,25H
    ,6-13H2,(H,22,26)(H,23,27
    )(H,24,28)/t16-,17-,18-/m
    0/s1;
    PJKBYKVMAKWNAK-BZSNNMDCSA-N    		 c1ccc(cc1)COC(=O)N[C@@H](CC2CC2)C(=O)N[C
    @@H](C[C@@H]3CCNC3=O)CO; OC[C@H](C[C@@H]
    1CCNC1=O)NC(=O)[C@H](CC2CC2)NC(=O)OCc3cc
    ccc3; C3(=O)C(CC(CO)NC(C(CC1CC1)NC(=O)OC
    c2ccccc2)=O)CCN3; OC[CH](C[CH]1CCNC1=O)N
    C(=O)[CH](CC2CC2)NC(=O)OCc3ccccc3; c1ccc
    (cc1)COC(=O)NC(CC2CC2)C(=O)NC(CC3CCNC3=O
    )CO    		 benzyl [(2S)-3-cyclopropyl-1-({(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}amino)-1-oxopropan-2-yl]carbamate
    47527 XTQ 8 C20 H23 N3 O InChI=1S/C20H23N3O/c1-14(
    2)11-16(12-21)23-10-8-18-
    17(15-5-4-9-22-13-15)6-3-
    7-19(18)20(23)24/h3-10,13
    -14,16H,11-12,21H2,1-2H3;
    WKFOGPZROGWINE-UHFFFAOYSA-N    		 CC(C)CC(CN)N1C=Cc2c(cccc2C1=O)c3cccnc3;
    CC(C)C[CH](CN)N1C=Cc2c(cccc2c3cccnc3)C1=
    O; CC(C)C[C@H](CN)N1C=Cc2c(cccc2C1=O)c3c
    ccnc3; CC(C)C[C@H](CN)N1C=Cc2c(cccc2c3cc
    cnc3)C1=O    		 2-[(2~{R})-1-azanyl-4-methyl-pentan-2-yl]-5-pyridin-3-yl-isoquinolin-1-one
    47528 XTR
    ZINC000058626963    		 0 C12 H17 N2 O7 P InChI=1S/C12H17N2O7P/c1-7
    -5-14(12(17)13-11(7)16)9-
    3-2-8(10(15)4-9)6-21-22(1
    8,19)20/h2-3,5,8-10,15H,4
    ,6H2,1H3,(H,13,16,17)(H2,
    18,19,20)/t8-,9-,10+/m1/s
    1;
    PIQIDTLVJACCCC-BBBLOLIVSA-N    		 CC1=CN(C(=O)NC1=O)C2CC(C(C=C2)COP(=O)(O)
    O)O; CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@
    H](C=C2)COP(=O)(O)O)O; O=P(O)(O)OCC2C=CC
    (N1C=C(C(=O)NC1=O)C)CC2O; CC1=CN([C@H]2C
    [C@H](O)[C@@H](CO[P](O)(O)=O)C=C2)C(=O)N
    C1=O; CC1=CN([CH]2C[CH](O)[CH](CO[P](O)(
    O)=O)C=C2)C(=O)NC1=O    		 [(1R,4S,6S)-6-hydroxy-4-(5-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)cyclohex-2-en-1-yl]methyl dihydrogen phosphate
    47529 XTS
    ZINC000016051973    		 4 C10 H12 N4 O6 InChI=1S/C10H12N4O6/c15-1
    -3-5(16)6(17)9(20-3)14-2-
    11-4-7(14)12-10(19)13-8(4
    )18/h2-3,5-6,9,15-17H,1H2
    ,(H2,12,13,18,19)/t3-,5-,
    6-,9+/m1/s1;
    UBORTCNDUKBEOP-BDXYJKHTSA-N    		 O=C3Nc1c(ncn1C2OC(C(O)C2O)CO)C(=O)N3; c1
    nc2c(n1C3C(C(C(O3)CO)O)O)NC(=O)NC2=O; OC
    [C@H]1O[C@@H]([C@H](O)[C@@H]1O)n2cnc3C(=
    O)NC(=O)Nc23; c1nc2c(n1[C@@H]3[C@@H]([C@
    @H]([C@H](O3)CO)O)O)NC(=O)NC2=O; OC[CH]1
    O[CH]([CH](O)[CH]1O)n2cnc3C(=O)NC(=O)Nc2
    3    		 9-[(2R,3R,4S,5R)-3,4-DIHYDROXY-5-(HYDROXYMETHYL)OXOLAN-2-YL]-3H-PURINE-2,6-DIONE;
    XANTHOSINE;
    9-BETA-D-RIBOFURANOSYLXANTHINE
    47530 XTT
    CHEMBL5438693    		 2 C13 H13 N7 O S InChI=1S/C13H13N7OS/c1-19
    -7-14-4-8(19)9-5-20(2-3-2
    2-9)12-10-11(15-6-16-12)1
    8-13(21)17-10/h4-7H,2-3H2
    ,1H3,(H2,15,16,17,18,21);
    SKLGDFMOCQVDTN-UHFFFAOYSA-N    		 Cn1cncc1C2=CN(CCS2)c3c4c(ncn3)NC(=O)N4;
    Cn1cncc1C2=CN(CCS2)c3ncnc4NC(=O)Nc34; Cn
    1cncc1C1=CN(CCS1)c1ncnc2NC(=O)Nc12    		 6-[(6P)-6-(1-methyl-1H-imidazol-5-yl)-2,3-dihydro-4H-1,4-thiazin-4-yl]-7,9-dihydro-8H-purin-8-one;
    Aplithianine B
    47531 XTU 1 C29 H35 F4 N7 O5 S2 InChI=1S/C29H35F4N7O5S2/c
    1-20-35-37-40(36-20)18-23
    -16-24(29(31,32)33)6-4-22
    (23)5-9-28(41)39-13-10-21
    (11-14-39)12-15-46(42,43)
    27-8-7-25(17-26(27)30)47(
    44,45)34-19-38(2)3/h4,6-8
    ,16-17,19,21H,5,9-15,18H2
    ,1-3H3/b34-19+;
    YEQLCNWTCBFZIH-ALQBTCKLSA-N    		 Cc1nnn(n1)Cc2cc(ccc2CCC(=O)N3CCC(CC3)CCS
    (=O)(=O)c4ccc(cc4F)S(=O)(=O)/N=C/N(C)C)C
    (F)(F)F; CN(C)C=N[S](=O)(=O)c1ccc(c(F)c1
    )[S](=O)(=O)CCC2CCN(CC2)C(=O)CCc3ccc(cc3
    Cn4nnc(C)n4)C(F)(F)F; CN(C)/C=N/S(=O)(=O
    )c1ccc(c(F)c1)S(=O)(=O)CCC1CCN(CC1)C(=O)
    CCc1ccc(cc1Cn1nc(C)nn1)C(F)(F)F; Cc1nnn(
    n1)Cc2cc(ccc2CCC(=O)N3CCC(CC3)CCS(=O)(=O
    )c4ccc(cc4F)S(=O)(=O)N=CN(C)C)C(F)(F)F    		 N'-(3-fluoro-4-{2-[1-(3-{2-[(5-methyl-2H-tetrazol-2-yl)methyl]-4-(trifluoromethyl)phenyl}propanoyl)piperidin-4-yl]ethanesulfonyl}benzene-1-sulfonyl)-N,N-dimethylmethanimidamide
    47532 XTV
    ZINC000584905744    		 1 C19 H16 N4 O2 InChI=1S/C19H16N4O2/c20-1
    0-15-3-1-2-4-18(15)25-19-
    8-5-13(9-17(19)24)11-23-1
    2-16(21-22-23)14-6-7-14/h
    1-5,8-9,12,14,24H,6-7,11H
    2;
    LHTWMYAWMSNPIN-UHFFFAOYSA-N    		 c1ccc(c(c1)C#N)Oc2ccc(cc2O)Cn3cc(nn3)C4C
    C4; Oc1cc(Cn2cc(nn2)C3CC3)ccc1Oc4ccccc4C
    #N    		 2-[4-[(4-cyclopropyl-1,2,3-triazol-1-yl)methyl]-2-oxidanyl-phenoxy]benzenecarbonitrile
    47533 XTW
    CHEMBL5279466
    ZINC000231363182    		 4 C18 H16 Cl N3 O2 InChI=1S/C18H16ClN3O2/c19
    -14-3-1-2-4-17(14)24-18-8
    -5-12(9-16(18)23)10-22-11
    -15(20-21-22)13-6-7-13/h1
    -5,8-9,11,13,23H,6-7,10H2;
    IZROJXZTNQQASI-UHFFFAOYSA-N    		 Oc1cc(Cn2cc(nn2)C3CC3)ccc1Oc4ccccc4Cl; c
    1ccc(c(c1)Oc2ccc(cc2O)Cn3cc(nn3)C4CC4)Cl    		 2-(2-chloranylphenoxy)-5-[(4-cyclopropyl-1,2,3-triazol-1-yl)methyl]phenol
    47534 XTX 5 C3 Mn O3 InChI=1S/3CO.Mn/c3*1-2;;
    POELCWUFOUTELL-UHFFFAOYSA-N    		 [Mn].[C-]#[O+].[C-]#[O+].[C-]#[O+]; C(#O
    )[Mn](C#O)C#O    		 tris($l^{3}-oxidanylidynemethyl)manganese
    47535 XTY
    ZINC000058638771    		 0 C14 H17 N2 O8 P InChI=1S/C14H17N2O8P/c1-6
    -2-7(12-8(3-6)13(18)16-14
    (19)15-12)10-4-9(17)11(24
    -10)5-23-25(20,21)22/h2-3
    ,9-11,17H,4-5H2,1H3,(H2,2
    0,21,22)(H2,15,16,18,19)/
    t9-,10+,11+/m0/s1;
    UTPMMFNXXUKJDB-HBNTYKKESA-N    		 O=P(OCC3OC(c2cc(cc1C(=O)NC(=O)Nc12)C)CC3
    O)(O)O; Cc1cc(c2c(c1)C(=O)NC(=O)N2)[C@H]
    3C[C@@H]([C@H](O3)COP(=O)(O)O)O; Cc1cc([
    C@H]2C[C@H](O)[C@@H](CO[P](O)(O)=O)O2)c3
    NC(=O)NC(=O)c3c1; Cc1cc([CH]2C[CH](O)[CH
    ](CO[P](O)(O)=O)O2)c3NC(=O)NC(=O)c3c1; C
    c1cc(c2c(c1)C(=O)NC(=O)N2)C3CC(C(O3)COP(
    =O)(O)O)O    		 (1R)-1,4-ANHYDRO-2-DEOXY-1-(6-METHYL-2,4-DIOXO-1,2,3,4-TETRAHYDROQUINAZOLIN-8-YL)-5-O-PHOSPHONO-D-ERYTHRO-PENTITOL
    47536 XTZ
    ZINC000095920774    		 7 C16 H16 N8 O3 S2 InChI=1S/C16H16N8O3S2/c17
    -15-22-13-12(14(25)23-15)
    21-10(8-20-13)7-19-9-1-3-
    11(4-2-9)29(26,27)24-16-1
    8-5-6-28-16/h1-6,19H,7-8H
    2,(H,18,24)(H4,17,20,22,2
    3,25);
    XKJZNFKQXDBJHJ-UHFFFAOYSA-N    		 NC1=NC2=C(N=C(CNc3ccc(cc3)[S](=O)(=O)Nc4
    sccn4)CN2)C(=O)N1; O=S(=O)(Nc1nccs1)c4cc
    c(NCC3=NC2=C(N=C(N)NC2=O)NC3)cc4; c1cc(c
    cc1NCC2=NC3=C(NC2)N=C(NC3=O)N)S(=O)(=O)N
    c4nccs4    		 4-{[(2-amino-4-oxo-3,4,7,8-tetrahydropteridin-6-yl)methyl]amino}-N-(1,3-thiazol-2-yl)benzenesulfonamide
    47537 XU0
    CHEMBL5416546    		 2 C13 H12 Br N7 S InChI=1S/C13H12BrN7S/c1-2
    0-7-19-11(14)10(20)8-4-21
    (2-3-22-8)13-9-12(16-5-15
    -9)17-6-18-13/h4-7H,2-3H2
    ,1H3,(H,15,16,17,18);
    PKNMXSKJZWOKSJ-UHFFFAOYSA-N    		 Cn1cnc(Br)c1C2=CN(CCS2)c3ncnc4nc[nH]c34;
    Brc1ncn(C)c1C1=CN(CCS1)c1ncnc2nc[NH]c12
    ; Cn1cnc(c1C2=CN(CCS2)c3c4c(nc[nH]4)ncn3
    )Br    		 6-[(6P)-6-(4-bromo-1-methyl-1H-imidazol-5-yl)-2,3-dihydro-4H-1,4-thiazin-4-yl]-7H-purine
    47538 XU1
    CHEMBL110381
    ZINC000013523954    		 1 C12 H8 N2 O InChI=1S/C12H8N2O/c15-12-
    10-5-2-1-4-8(10)9-6-3-7-1
    3-11(9)14-12/h1-7H,(H,13,
    14,15);
    YLSBDRGLLZDAKB-UHFFFAOYSA-N    		 O=C2c3c(c1c(nccc1)N2)cccc3; c1ccc2c(c1)-
    c3cccnc3NC2=O; O=C1Nc2ncccc2c3ccccc13    		 benzo[c][1,8]naphthyridin-6(5H)-one
    47539 XU2
    CHEMBL2380845
    ZINC000095920837    		 1 C25 H18 N4 O2 InChI=1S/C25H18N4O2/c30-2
    4(16-6-2-1-3-7-16)28-18-1
    2-10-17(11-13-18)27-21-14
    -15-26-23-22(21)19-8-4-5-
    9-20(19)25(31)29-23/h1-15
    H,(H,28,30)(H2,26,27,29,3
    1);
    XLSPYLMTRXPYKY-UHFFFAOYSA-N    		 O=C(Nc1ccc(Nc2ccnc3NC(=O)c4ccccc4c23)cc1
    )c5ccccc5; c1ccc(cc1)C(=O)Nc2ccc(cc2)Nc3
    ccnc4c3-c5ccccc5C(=O)N4; O=C(c1ccccc1)Nc
    2ccc(cc2)Nc5ccnc3c5c4c(C(=O)N3)cccc4    		 N-{4-[(6-oxo-5,6-dihydrobenzo[c][1,8]naphthyridin-1-yl)amino]phenyl}benzamide
    47540 XU3 1 C23 H23 Cl2 N3 O4 S2 InChI=1S/C23H23Cl2N3O4S2/
    c24-15-3-1-2-4-17(15)34(3
    1,32)14-11-16(20(29)27-22
    (13-26)7-8-22)28(12-14)21
    (30)23(9-10-23)18-5-6-19(
    25)33-18/h1-6,13-14,16,26
    H,7-12H2,(H,27,29)/b26-13
    +/t14-,16+/m1/s1;
    UKVPZPACPGTUIO-UPJLJTPPSA-N    		 Clc1sc(cc1)C2(CC2)C(=O)N3C[C@@H](C[C@H]3
    C(=O)NC4(CC4)C=N)[S](=O)(=O)c5ccccc5Cl;
    Clc1sc(cc1)C5(C(=O)N4C(C(=O)NC2(C=[N@H])
    CC2)CC(S(=O)(=O)c3ccccc3Cl)C4)CC5; [H]N=
    CC1(CC1)NC(=O)C2CC(CN2C(=O)C3(CC3)c4ccc(
    s4)Cl)S(=O)(=O)c5ccccc5Cl; [H]/N=C/C1(CC
    1)NC(=O)[C@@H]2C[C@H](CN2C(=O)C3(CC3)c4c
    cc(s4)Cl)S(=O)(=O)c5ccccc5Cl; Clc1sc(cc1
    )C2(CC2)C(=O)N3C[CH](C[CH]3C(=O)NC4(CC4)
    C=N)[S](=O)(=O)c5ccccc5Cl    		 (2S,4R)-4-(2-chlorophenyl)sulfonyl-1-[1-(5-chlorothiophen-2-yl)cyclopropyl]carbonyl-N-[1-(iminomethyl)cyclopropyl]pyrrolidine-2-carboxamide
    47541 XU4 1 C22 H33 N3 O5 InChI=1S/C22H33N3O5/c1-14
    (2)11-19(25-22(29)30-15(3
    )16-7-5-4-6-8-16)21(28)24
    -18(13-26)12-17-9-10-23-2
    0(17)27/h4-8,14-15,17-19,
    26H,9-13H2,1-3H3,(H,23,27
    )(H,24,28)(H,25,29)/t15-,
    17-,18-,19-/m0/s1;
    TTWGQXYYGIKZJA-WNHJNPCNSA-N    		 CC(C)C[C@H](NC(=O)O[C@@H](C)c1ccccc1)C(=
    O)N[C@H](CO)C[C@@H]2CCNC2=O; CC(C)C[CH](
    NC(=O)O[CH](C)c1ccccc1)C(=O)N[CH](CO)C[C
    H]2CCNC2=O; CC(C)CC(C(=O)NC(CC1CCNC1=O)C
    O)NC(=O)OC(C)c2ccccc2; C[C@@H](c1ccccc1)
    OC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C[C@@H
    ]2CCNC2=O)CO; C2(C(CC(CO)NC(C(CC(C)C)NC(
    OC(C)c1ccccc1)=O)=O)CCN2)=O    		 N-{(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-N~2~-{[(1S)-1-phenylethoxy]carbonyl}-L-leucinamide
    47542 XU5 1 C26 H28 Cl N3 O4 S InChI=1S/C26H28ClN3O4S/c1
    -17-6-8-18(9-7-17)26(12-1
    3-26)24(32)30-15-19(35(33
    ,34)22-5-3-2-4-20(22)27)1
    4-21(30)23(31)29-25(16-28
    )10-11-25/h2-9,16,19,21,2
    8H,10-15H2,1H3,(H,29,31)/
    b28-16+/t19-,21+/m1/s1;
    UZYJLDSLFCNNEE-NOUGMWGKSA-N    		 [H]/N=C/C1(CC1)NC(=O)[C@@H]2C[C@H](CN2C(
    =O)C3(CC3)c4ccc(cc4)C)S(=O)(=O)c5ccccc5C
    l; O=S(=O)(c1ccccc1Cl)C5CC(C(=O)NC2(C=[N
    @H])CC2)N(C(=O)C4(c3ccc(cc3)C)CC4)C5; Cc
    1ccc(cc1)C2(CC2)C(=O)N3C[C@@H](C[C@H]3C(
    =O)NC4(CC4)C=N)[S](=O)(=O)c5ccccc5Cl; [H
    ]N=CC1(CC1)NC(=O)C2CC(CN2C(=O)C3(CC3)c4c
    cc(cc4)C)S(=O)(=O)c5ccccc5Cl; Cc1ccc(cc1
    )C2(CC2)C(=O)N3C[CH](C[CH]3C(=O)NC4(CC4)
    C=N)[S](=O)(=O)c5ccccc5Cl    		 (2S,4R)-4-(2-chlorophenyl)sulfonyl-N-[1-(iminomethyl)cyclopropyl]-1-[1-(4-methylphenyl)cyclopropyl]carbonyl-pyrrolidine-2-carboxamide
    47543 XU6
    CHEMBL5937689    		 1 C22 H19 Cl N6 O3 InChI=1S/C22H19ClN6O3/c23
    -18-4-13(7-24)3-14(5-18)1
    2-32-22(31)29-10-16-8-28(
    9-17(16)11-29)21(30)15-1-
    2-19-20(6-15)26-27-25-19/
    h1-6,16-17H,8-12H2,(H,25,
    26,27);
    MCZNHPZKSGSPDW-UHFFFAOYSA-N    		 Clc1cc(COC(=O)N2C[C@@H]3CN(C[C@@H]3C2)C(
    =O)c4ccc5[nH]nnc5c4)cc(c1)C#N; c1cc2c(cc
    1C(=O)N3CC4CN(CC4C3)C(=O)OCc5cc(cc(c5)Cl
    )C#N)nn[nH]2; N#Cc1cc(cc(Cl)c1)COC(=O)N1
    CC2CN(CC2C1)C(=O)c1cc2nn[NH]c2cc1; c1cc2
    c(cc1C(=O)N3C[C@@H]4CN(C[C@@H]4C3)C(=O)O
    Cc5cc(cc(c5)Cl)C#N)nn[nH]2; Clc1cc(COC(=
    O)N2C[CH]3CN(C[CH]3C2)C(=O)c4ccc5[nH]nnc
    5c4)cc(c1)C#N    		 (3-chloro-5-cyanophenyl)methyl (3aR,6aS)-5-(1H-benzotriazole-5-carbonyl)hexahydropyrrolo[3,4-c]pyrrole-2(1H)-carboxylate
    47544 XU7
    CHEMBL87796
    ZINC000170021857    		 1 C4 H10 B N O4 InChI=1S/C4H10BNO4/c6-3(4
    (7)8)1-2-5(9)10/h3,9-10H,
    1-2,6H2,(H,7,8)/t3-/m0/s1;
    KSYFGBKMRXVJSG-VKHMYHEASA-N    		 B(O)(CCC(C(O)=O)N)O; B(CCC(C(=O)O)N)(O)O
    ; N[CH](CCB(O)O)C(O)=O; N[C@@H](CCB(O)O)
    C(O)=O    		 (2S)-2-amino-4-boronobutanoic acid
    47545 XU8 2 C18 H24 N4 O3 S InChI=1S/C18H24N4O3S/c1-1
    8(2,3)14-6-4-13(5-7-14)11
    -26-12-16(23)19-8-15-9-22
    (21-20-15)10-17(24)25/h4-
    7,9H,8,10-12H2,1-3H3,(H,1
    9,23)(H,24,25);
    HCTZVVOCYIXIAH-UHFFFAOYSA-N    		 CC(C)(C)c1ccc(CSCC(=O)NCc2cn(CC(O)=O)nn2
    )cc1; CC(C)(C)c1ccc(cc1)CSCC(=O)NCc2cn(n
    n2)CC(=O)O; OC(=O)Cn1cc(CNC(=O)CSCc2ccc(
    cc2)C(C)(C)C)nn1    		 {4-[(2-{[(4-tert-butylphenyl)methyl]sulfanyl}acetamido)methyl]-1H-1,2,3-triazol-1-yl}acetic acid
    47546 XU9 1 C15 H14 N2 O2 InChI=1S/C15H14N2O2/c1-2-
    19-15(18)13-10-16-17-9-3-
    4-12(14(13)17)8-7-11-5-6-
    11/h3-4,9-11H,2,5-6H2,1H3;
    JXKYSMBFBAAONQ-UHFFFAOYSA-N    		 O=C(OCC)c1cnn2cccc(C#CC3CC3)c12; CCOC(=O
    )c1cnn2c1c(ccc2)C#CC3CC3; CCOC(=O)c1cnn2
    cccc(C#CC3CC3)c12    		 ethyl (8S)-4-(cyclopropylethynyl)pyrazolo[1,5-a]pyridine-3-carboxylate
    47547 XUA 0 C11 H16 N5 O6 P Se InChI=1S/C11H16N5O6PSe/c1
    -24-8-7(17)5(2-21-23(18,1
    9)20)22-11(8)16-4-15-6-9(
    12)13-3-14-10(6)16/h3-5,7
    -8,11,17H,2H2,1H3,(H2,12,
    13,14)(H2,18,19,20)/t5-,7
    -,8-,11-/m1/s1;
    BDEZXTBJEQTGCH-IOSLPCCCSA-N    		 C[Se][C@@H]1[C@H](O)[C@@H](CO[P](O)(O)=O
    )O[C@H]1n2cnc3c(N)ncnc23; C[Se][C@@H]1[C
    @@H]([C@H](O[C@H]1n2cnc3c2ncnc3N)COP(=O)
    (O)O)O; C[Se][CH]1[CH](O)[CH](CO[P](O)(O
    )=O)O[CH]1n2cnc3c(N)ncnc23; C[Se]C1C(C(O
    C1n2cnc3c2ncnc3N)COP(=O)(O)O)O; O=P(O)(O
    )OCC3OC(n2cnc1c(ncnc12)N)C([Se]C)C3O    		 2'-Se-methyl-2'-selenoadenosine 5'-(dihydrogen phosphate)
    47548 XUB
    CHEMBL5876042    		 1 C26 H22 Cl N5 O2 InChI=1S/C26H22ClN5O2/c27
    -22-8-5-17(6-9-22)16-1-3-
    18(4-2-16)25(33)31-12-20-
    14-32(15-21(20)13-31)26(3
    4)19-7-10-23-24(11-19)29-
    30-28-23/h1-11,20-21H,12-
    15H2,(H,28,29,30);
    JLMNCPWXRMABPO-UHFFFAOYSA-N    		 c1cc(ccc1c2ccc(cc2)Cl)C(=O)N3CC4CN(CC4C3
    )C(=O)c5ccc6c(c5)nn[nH]6; c1cc(ccc1c2ccc
    (cc2)Cl)C(=O)N3C[C@@H]4CN(C[C@H]4C3)C(=O
    )c5ccc6c(c5)nn[nH]6; Clc1ccc(cc1)c2ccc(c
    c2)C(=O)N3C[CH]4CN(C[CH]4C3)C(=O)c5ccc6[
    nH]nnc6c5; Clc1ccc(cc1)c2ccc(cc2)C(=O)N3
    C[C@@H]4CN(C[C@H]4C3)C(=O)c5ccc6[nH]nnc6
    c5; Clc1ccc(cc1)c1ccc(cc1)C(=O)N1CC2CN(C
    C2C1)C(=O)c1cc2nn[NH]c2cc1    		 [(3aR,6aS)-5-(1H-benzotriazole-5-carbonyl)hexahydropyrrolo[3,4-c]pyrrol-2(1H)-yl](4'-chloro[1,1'-biphenyl]-4-yl)methanone
    47549 XUC
    CHEMBL5575365    		 2 C21 H26 Cl N3 InChI=1S/C21H26ClN3/c22-1
    8-8-6-17(7-9-18)16-20-4-3
    -13-25(20)19-10-14-24(15-
    11-19)21-5-1-2-12-23-21/h
    1-2,5-9,12,19-20H,3-4,10-
    11,13-16H2/t20-/m1/s1;
    XCVVDQHGTQAUAD-HXUWFJFHSA-N    		 c1ccnc(c1)N2CCC(CC2)N3CCC[C@@H]3Cc4ccc(c
    c4)Cl; Clc1ccc(C[C@H]2CCCN2C3CCN(CC3)c4c
    cccn4)cc1; c1ccnc(c1)N2CCC(CC2)N3CCCC3Cc
    4ccc(cc4)Cl; Clc1ccc(C[CH]2CCCN2C3CCN(CC
    3)c4ccccn4)cc1    		 2-[4-[(2~{R})-2-[(4-chlorophenyl)methyl]pyrrolidin-1-yl]piperidin-1-yl]pyridine
    47550 XUE 1 C28 H31 Cl N4 O4 InChI=1S/C28H31ClN4O4/c1-
    31(16-19-3-4-23(15-30)25(
    29)13-19)26(34)17-33-12-9
    -21-5-6-22(14-24(21)28(33
    )36)20-7-10-32(11-8-20)27
    (35)18-37-2/h3-6,13-14,20
    H,7-12,16-18H2,1-2H3;
    IRBLNQWOWNBZLI-UHFFFAOYSA-N    		 COCC(=O)N1CCC(CC1)c2ccc3CCN(CC(=O)N(C)Cc
    4ccc(C#N)c(Cl)c4)C(=O)c3c2; O=C(COC)N1CC
    C(CC1)c1ccc2CCN(CC(=O)N(C)Cc3ccc(C#N)c(C
    l)c3)C(=O)c2c1; CN(Cc1ccc(c(c1)Cl)C#N)C(
    =O)CN2CCc3ccc(cc3C2=O)C4CCN(CC4)C(=O)COC    		 N-[(3-chloro-4-cyanophenyl)methyl]-2-{7-[1-(methoxyacetyl)piperidin-4-yl]-1-oxo-3,4-dihydroisoquinolin-2(1H)-yl}-N-methylacetamide
    47551 XUF
    CHEMBL5574216    		 2 C19 H26 Br N3 O S InChI=1S/C19H26BrN3OS/c1-
    24-14-13-22(10-6-16-2-4-1
    7(20)5-3-16)18-7-11-23(12
    -8-18)19-21-9-15-25-19/h2
    -5,9,15,18H,6-8,10-14H2,1
    H3;
    ZIMCMBNSEPJKGB-UHFFFAOYSA-N    		 COCCN(CCc1ccc(cc1)Br)C2CCN(CC2)c3nccs3;
    COCCN(CCc1ccc(Br)cc1)C2CCN(CC2)c3sccn3    		 ~{N}-[2-(4-bromophenyl)ethyl]-~{N}-(2-methoxyethyl)-1-(1,3-thiazol-2-yl)piperidin-4-amine
    47552 XUG 0 C11 H16 N5 O7 P Se InChI=1S/C11H16N5O7PSe/c1
    -25-7-6(17)4(2-22-24(19,2
    0)21)23-10(7)16-3-13-5-8(
    16)14-11(12)15-9(5)18/h3-
    4,6-7,10,17H,2H2,1H3,(H2,
    19,20,21)(H3,12,14,15,18)
    /t4-,6-,7-,10-/m1/s1;
    VGEIDTKNQDSGED-KQYNXXCUSA-N    		 C[Se][C@@H]1[C@@H]([C@H](O[C@H]1n2cnc3c2
    N=C(NC3=O)N)COP(=O)(O)O)O; O=C1c2ncn(c2N
    =C(N)N1)C3OC(C(O)C3[Se]C)COP(=O)(O)O; C[
    Se][C@@H]1[C@H](O)[C@@H](CO[P](O)(O)=O)O
    [C@H]1n2cnc3C(=O)NC(=Nc23)N; C[Se][CH]1[
    CH](O)[CH](CO[P](O)(O)=O)O[CH]1n2cnc3C(=
    O)NC(=Nc23)N; C[Se]C1C(C(OC1n2cnc3c2N=C(
    NC3=O)N)COP(=O)(O)O)O    		 2'-SE-METHYL-2'-SELENOGUANOSINE 5'-(DIHYDROGEN PHOSPHATE);
    (D)-2'-METHYLSELENYL-2'-DEOXYGUANOSINE-5'-PHOSPHATE
    47553 XUH
    ZINC000004189340    		 2 C20 H24 N2 O InChI=1S/C20H24N2O/c23-16
    (13-21-15-7-1-2-8-15)14-2
    2-19-11-5-3-9-17(19)18-10
    -4-6-12-20(18)22/h3-6,9-1
    2,15-16,21,23H,1-2,7-8,13
    -14H2/t16-/m1/s1;
    UIWHEXAVANZGHK-MRXNPFEDSA-N    		 O[C@H](CNC1CCCC1)Cn2c3ccccc3c4ccccc24; O
    C(CNC1CCCC1)Cn1c2ccccc2c2ccccc21; c1ccc2
    c(c1)c3ccccc3n2C[C@@H](CNC4CCCC4)O; c1cc
    c2c(c1)c3ccccc3n2CC(CNC4CCCC4)O; O[CH](C
    NC1CCCC1)Cn2c3ccccc3c4ccccc24    		 (2R)-1-(9H-carbazol-9-yl)-3-(cyclopentylamino)propan-2-ol
    47554 XUI
    CHEMBL5862009    		 1 C27 H29 Cl2 N5 O3 InChI=1S/C27H29Cl2N5O3/c2
    8-22-7-5-18(13-23(22)29)1
    5-30-25(35)16-34-17-31-24
    -8-6-20(14-21(24)27(34)37
    )32-9-11-33(12-10-32)26(3
    6)19-3-1-2-4-19/h5-8,13-1
    4,17,19H,1-4,9-12,15-16H2
    ,(H,30,35);
    GQWGTQUITMTEIN-UHFFFAOYSA-N    		 c1cc(c(cc1CNC(=O)CN2C=Nc3ccc(cc3C2=O)N4C
    CN(CC4)C(=O)C5CCCC5)Cl)Cl; Clc1ccc(CNC(=
    O)CN2C=Nc3ccc(cc3C2=O)N4CCN(CC4)C(=O)C5C
    CCC5)cc1Cl; O=C(C1CCCC1)N1CCN(CC1)c1cc2C
    (=O)N(CC(=O)NCc3ccc(Cl)c(Cl)c3)C=Nc2cc1    		 2-{6-[4-(cyclopentanecarbonyl)piperazin-1-yl]-4-oxoquinazolin-3(4H)-yl}-N-[(3,4-dichlorophenyl)methyl]acetamide
    47555 XUJ
    CHEMBL5222977
    ZINC000170021860    		 1 C4 H10 B N O4 InChI=1S/C4H10BNO4/c6-3(4
    (7)8)1-2-5(9)10/h3,9-10H,
    1-2,6H2,(H,7,8)/t3-/m1/s1;
    KSYFGBKMRXVJSG-GSVOUGTGSA-N    		 B(O)(CCC(C(O)=O)N)O; B(CCC(C(=O)O)N)(O)O
    ; N[CH](CCB(O)O)C(O)=O; N[C@H](CCB(O)O)C
    (O)=O; B(CC[C@H](C(=O)O)N)(O)O    		 (2R)-2-amino-4-boronobutanoic acid
    47556 XUK
    ZINC000036683682    		 2 C7 H6 Br N3 InChI=1S/C7H6BrN3/c8-6-3-
    10-7-2-1-5(9)4-11(6)7/h1-
    4H,9H2;
    PTBAMOLKKZXWMQ-UHFFFAOYSA-N    		 Nc1ccc2ncc(Br)n2c1; c1cc2ncc(n2cc1N)Br 3-bromanylimidazo[1,2-a]pyridin-6-amine
    47557 XUL
    CHEMBL195094
    ZINC000100028356    		 20 C5 H10 O5 InChI=1S/C5H10O5/c6-1-3(8
    )5(10)4(9)2-7/h3,5-8,10H,
    1-2H2/t3-,5+/m1/s1;
    ZAQJHHRNXZUBTE-WUJLRWPWSA-N    		 O=C(CO)C(O)C(O)CO; C(C(C(C(=O)CO)O)O)O;
    C([C@H]([C@@H](C(=O)CO)O)O)O; OC[CH](O)[
    CH](O)C(=O)CO; OC[C@@H](O)[C@H](O)C(=O)C
    O    		 D-XYLULOSE
    47558 XUM
    CHEMBL5631148    		 4 C33 H47 N2 O13 P S InChI=1S/C33H47N2O13PS/c1
    -5-46-49(38,47-6-2)21-45-
    24-9-7-23(8-10-24)15-27(3
    4-33(37)48-31-19-42-32-26
    (31)13-14-41-32)28(36)18-
    35(17-22(3)4)50(39,40)25-
    11-12-29-30(16-25)44-20-4
    3-29/h7-12,16,22,26-28,31
    -32,36H,5-6,13-15,17-21H2
    ,1-4H3,(H,34,37)/t26-,27-
    ,28+,31-,32+/m0/s1;
    KYIVRSKAIVQYLU-OLNQLETPSA-N    		 C(Cc1ccc(OCP(OCC)(OCC)=O)cc1)(NC(OC2COC3
    C2CCO3)=O)C(CN(CC(C)C)S(c4cc5c(cc4)OCO5)
    (=O)=O)O; CCOP(=O)(COc1ccc(cc1)CC(C(CN(C
    C(C)C)S(=O)(=O)c2ccc3c(c2)OCO3)O)NC(=O)O
    C4COC5C4CCO5)OCC; CCO[P](=O)(COc1ccc(C[C
    H](NC(=O)O[CH]2CO[CH]3OCC[CH]23)[CH](O)C
    N(CC(C)C)[S](=O)(=O)c4ccc5OCOc5c4)cc1)OC
    C; 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)c4ccc5OCOc5c4)cc1)OCC; CCOP(=
    O)(COc1ccc(cc1)C[C@@H]([C@@H](CN(CC(C)C)
    S(=O)(=O)c2ccc3c(c2)OCO3)O)NC(=O)O[C@H]4
    CO[C@@H]5[C@H]4CCO5)OCC    		 diethyl [(4-{(2S,3R)-4-{[(2H-1,3-benzodioxol-5-yl)sulfonyl](2-methylpropyl)amino}-2-[({[(3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl]oxy}carbonyl)amino]-3-hydroxybutyl}phenoxy)methyl]phosphonate
    47559 XUN
    ZINC000004177784    		 1 C20 H30 N2 O InChI=1S/C20H30N2O/c1-14-
    8-4-6-10-19(14)21-12-17(2
    3)13-22-16(3)15(2)18-9-5-
    7-11-20(18)22/h5,7,9,11,1
    4,17,19,21,23H,4,6,8,10,1
    2-13H2,1-3H3/t14-,17-,19-
    /m0/s1;
    GDDCYANZONIPGV-FNHZYXHNSA-N    		 C[C@H]1CCCC[C@@H]1NC[C@H](O)Cn2c(C)c(C)c
    3ccccc23; Cc1c(n(c2c1cccc2)CC(CNC3CCCCC3
    C)O)C; CC1CCCCC1NCC(O)Cn1c2ccccc2c(C)c1C
    ; C[CH]1CCCC[CH]1NC[CH](O)Cn2c(C)c(C)c3c
    cccc23; Cc1c(n(c2c1cccc2)C[C@H](CN[C@H]3
    CCCC[C@@H]3C)O)C    		 (2S)-1-(2,3-dimethyl-1H-indol-1-yl)-3-{[(1S,2S)-2-methylcyclohexyl]amino}propan-2-ol
    47560 XUO 2 C26 H29 Cl N6 O2 InChI=1S/C26H29ClN6O2/c1-
    15-11-17(19(13-20(15)27)2
    6(2,3)4)14-35-24-18-7-9-3
    3(10-8-21(18)28-31-24)25(
    34)16-5-6-22-23(12-16)30-
    32-29-22/h5-6,11-13H,7-10
    ,14H2,1-4H3,(H,28,31)(H,2
    9,30,32);
    WLWVDBWGJOBJJS-UHFFFAOYSA-N    		 Cc1cc(COc2n[nH]c3CCN(CCc23)C(=O)c4ccc5[n
    H]nnc5c4)c(cc1Cl)C(C)(C)C; CC(C)(C)c1cc(
    Cl)c(C)cc1COc1n[NH]c2CCN(CCc12)C(=O)c1cc
    c2[NH]nnc2c1; Cc1cc(c(cc1Cl)C(C)(C)C)COc
    2c3c([nH]n2)CCN(CC3)C(=O)c4ccc5c(c4)nn[n
    H]5    		 (1H-benzotriazol-5-yl){3-[(2-tert-butyl-4-chloro-5-methylphenyl)methoxy]-4,5,7,8-tetrahydropyrazolo[3,4-d]azepin-6(1H)-yl}methanone
    47561 XUP
    CHEMBL5629872    		 4 C33 H46 N3 O11 P S2 InChI=1S/C33H46N3O11PS2/c
    1-5-45-48(39,46-6-2)21-44
    -24-9-7-23(8-10-24)15-28(
    35-33(38)47-30-19-43-32-2
    6(30)13-14-42-32)29(37)18
    -36(17-22(3)4)50(40,41)25
    -11-12-27-31(16-25)49-20-
    34-27/h7-12,16,20,22,26,2
    8-30,32,37H,5-6,13-15,17-
    19,21H2,1-4H3,(H,35,38)/t
    26-,28-,29+,30-,32+/m0/s1;
    JIJWHLNRWDBIOB-OFGMPYHFSA-N    		 CCOP(=O)(COc1ccc(cc1)CC(C(CN(CC(C)C)S(=O
    )(=O)c2ccc3c(c2)scn3)O)NC(=O)OC4COC5C4CC
    O5)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)c4ccc5ncsc5c4)cc1)OCC; CCO[P](
    =O)(COc1ccc(C[C@H](NC(=O)O[C@H]2CO[C@H]3
    OCC[C@@H]23)[C@H](O)CN(CC(C)C)[S](=O)(=O
    )c4ccc5ncsc5c4)cc1)OCC; C(Cc1ccc(OCP(OCC
    )(OCC)=O)cc1)(NC(OC2COC3C2CCO3)=O)C(CN(C
    C(C)C)S(c4cc5c(cc4)ncs5)(=O)=O)O; CCOP(=
    O)(COc1ccc(cc1)C[C@@H]([C@@H](CN(CC(C)C)
    S(=O)(=O)c2ccc3c(c2)scn3)O)NC(=O)O[C@H]4
    CO[C@@H]5[C@H]4CCO5)OCC    		 diethyl [(4-{(2S,3R)-4-{[(1,3-benzothiazol-6-yl)sulfonyl](2-methylpropyl)amino}-2-[({[(3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl]oxy}carbonyl)amino]-3-hydroxybutyl}phenoxy)methyl]phosphonate
    47562 XUQ
    CHEMBL470670
    DB00825
    ZINC000001482164    		 9 C10 H20 O InChI=1S/C10H20O/c1-7(2)9
    -5-4-8(3)6-10(9)11/h7-11H
    ,4-6H2,1-3H3/t8-,9+,10-/m
    1/s1;
    NOOLISFMXDJSKH-KXUCPTDWSA-N    		 CC(C)C1CCC(C)CC1O; CC(C)[C@@H]1CC[C@@H](
    C)C[C@H]1O; C[C@@H]1CC[C@H]([C@@H](C1)O)
    C(C)C; CC1CCC(C(C1)O)C(C)C; CC(C)[CH]1CC
    [CH](C)C[CH]1O    		 (1R,2S,5R)-5-methyl-2-(propan-2-yl)cyclohexan-1-ol;
    L-menthol
    47563 XUR 2 C14 H22 N5 O8 P InChI=1S/C14H22N5O8P/c1-7
    -12(21)10(8(3-17-7)6-27-2
    8(24,25)26)5-18-11(13(22)
    23)2-9(20)4-19-14(15)16/h
    3,5,9,11,20-21H,2,4,6H2,1
    H3,(H,22,23)(H4,15,16,19)
    (H2,24,25,26)/b18-5+/t9-,
    11-/m0/s1;
    RHWJRTHWGVRULK-IUDJVARUSA-N    		 Cc1c(c(c(cn1)COP(=O)(O)O)C=NC(CC(CNC(=N)
    N)O)C(=O)O)O; [H]/N=C(\N)/NC[C@H](C[C@@H
    ](C(=O)O)/N=C/c1c(cnc(c1O)C)COP(=O)(O)O)
    O; Cc1ncc(CO[P](O)(O)=O)c(C=N[C@@H](C[C@
    H](O)CNC(N)=N)C(O)=O)c1O; Cc1ncc(CO[P](O
    )(O)=O)c(C=N[CH](C[CH](O)CNC(N)=N)C(O)=O
    )c1O; Oc1c(/C=N/C(CC(O)CNC(=N)N)C(=O)O)c
    (cnc1C)COP(=O)(O)O    		 (2S,4S)-5-carbamimidamido-4-hydroxy-2-[(E)-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methylidene)amino]pentanoic acid (non-preferred name)
    47564 XUS
    CHEMBL5624765    		 4 C33 H50 N3 O11 P S InChI=1S/C33H50N3O11PS/c1
    -5-23(4)19-36(49(40,41)27
    -14-10-25(34)11-15-27)20-
    30(37)29(35-33(38)47-31-2
    1-43-32-28(31)16-17-42-32
    )18-24-8-12-26(13-9-24)44
    -22-48(39,45-6-2)46-7-3/h
    8-15,23,28-32,37H,5-7,16-
    22,34H2,1-4H3,(H,35,38)/t
    23-,28-,29-,30+,31-,32+/m
    0/s1;
    ZZUSWPMNNAKNNH-VMDDCZLMSA-N    		 CCC(C)CN(CC(C(Cc1ccc(cc1)OCP(=O)(OCC)OCC
    )NC(=O)OC2COC3C2CCO3)O)S(=O)(=O)c4ccc(cc
    4)N; C(C(Cc1ccc(cc1)OCP(OCC)(OCC)=O)NC(O
    C2C3C(OC2)OCC3)=O)(CN(CC(C)CC)S(c4ccc(cc
    4)N)(=O)=O)O; CC[C@H](C)CN(C[C@H]([C@H](
    Cc1ccc(cc1)OCP(=O)(OCC)OCC)NC(=O)O[C@H]2
    CO[C@@H]3[C@H]2CCO3)O)S(=O)(=O)c4ccc(cc4
    )N; 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(N)cc4)cc1)OCC; CCO[P](=O
    )(COc1ccc(C[C@H](NC(=O)O[C@H]2CO[C@H]3OC
    C[C@@H]23)[C@H](O)CN(C[C@@H](C)CC)[S](=O
    )(=O)c4ccc(N)cc4)cc1)OCC    		 diethyl [(4-{(2S,3R)-4-{[(4-aminophenyl)sulfonyl][(2S)-2-methylbutyl]amino}-2-[({[(3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl]oxy}carbonyl)amino]-3-hydroxybutyl}phenoxy)methyl]phosphonate
    47565 XUT 1 C23 H24 F3 N3 O6 S InChI=1S/C23H24F3N3O6S/c1
    -22-13-28(20(30)16-4-8-19
    (9-5-16)36(27,32)33)10-17
    (22)11-29(14-22)21(31)34-
    12-15-2-6-18(7-3-15)35-23
    (24,25)26/h2-9,17H,10-14H
    2,1H3,(H2,27,32,33)/t17?,
    22-/m0/s1;
    BGHGKELMYMNCFY-UGNFMNBCSA-N    		 C[C]12CN(C[CH]1CN(C2)C(=O)c3ccc(cc3)[S](
    N)(=O)=O)C(=O)OCc4ccc(OC(F)(F)F)cc4; C[C
    @]12CN(C[C@@H]1CN(C2)C(=O)c3ccc(cc3)[S](
    N)(=O)=O)C(=O)OCc4ccc(OC(F)(F)F)cc4; CC1
    2CN(CC1CN(C2)C(=O)OCc3ccc(cc3)OC(F)(F)F)
    C(=O)c4ccc(cc4)S(=O)(=O)N; C[C@@]12CN(C[
    C@H]1CN(C2)C(=O)OCc3ccc(cc3)OC(F)(F)F)C(
    =O)c4ccc(cc4)S(=O)(=O)N; NS(=O)(=O)c1ccc
    (cc1)C(=O)N1CC2CN(CC2(C)C1)C(=O)OCc1ccc(
    OC(F)(F)F)cc1    		 [4-(trifluoromethoxy)phenyl]methyl (3aS,6aR)-3a-methyl-5-(4-sulfamoylbenzoyl)hexahydropyrrolo[3,4-c]pyrrole-2(1H)-carboxylate
    47566 XUV
    CHEMBL5630230    		 4 C34 H51 N2 O12 P S InChI=1S/C34H51N2O12PS/c1
    -6-24(4)20-36(50(40,41)28
    -15-13-26(42-5)14-16-28)2
    1-31(37)30(35-34(38)48-32
    -22-44-33-29(32)17-18-43-
    33)19-25-9-11-27(12-10-25
    )45-23-49(39,46-7-2)47-8-
    3/h9-16,24,29-33,37H,6-8,
    17-23H2,1-5H3,(H,35,38)/t
    24-,29-,30-,31+,32-,33+/m
    0/s1;
    WUQIOEYMNGDQDG-NRCXORKASA-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(OC)cc4)cc1)OCC; C(C(
    Cc1ccc(cc1)OCP(OCC)(OCC)=O)NC(OC2C3C(OC2
    )OCC3)=O)(CN(CC(C)CC)S(c4ccc(cc4)OC)(=O)
    =O)O; CC[C@H](C)CN(C[C@H]([C@H](Cc1ccc(c
    c1)OCP(=O)(OCC)OCC)NC(=O)O[C@H]2CO[C@@H]
    3[C@H]2CCO3)O)S(=O)(=O)c4ccc(cc4)OC; 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(OC)cc4)cc1)OCC; CCC(C)CN(CC(C(C
    c1ccc(cc1)OCP(=O)(OCC)OCC)NC(=O)OC2COC3C
    2CCO3)O)S(=O)(=O)c4ccc(cc4)OC    		 diethyl ({4-[(2S,3R)-2-[({[(3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl]oxy}carbonyl)amino]-3-hydroxy-4-{[(4-methoxyphenyl)sulfonyl][(2S)-2-methylbutyl]amino}butyl]phenoxy}methyl)phosphonate
    47567 XUX 1 C17 H17 Cl N4 O InChI=1S/C17H17ClN4O/c1-1
    7(2,3)13-5-11(7-19)14(18)
    6-15(13)23-10-16-21-9-12(
    8-20)22(16)4/h5-6,9H,10H2
    ,1-4H3;
    PCCLEZGTWJCUIH-UHFFFAOYSA-N    		 Cn1c(COc2cc(Cl)c(cc2C(C)(C)C)C#N)ncc1C#N
    ; CC(C)(C)c1cc(c(cc1OCc2ncc(n2C)C#N)Cl)C
    #N; Cn1c(cnc1COc1cc(Cl)c(C#N)cc1C(C)(C)C
    )C#N    		 2-[(2-tert-butyl-5-chloro-4-cyanophenoxy)methyl]-1-methyl-1H-imidazole-5-carbonitrile
    47568 XUY
    CHEMBL195692
    ZINC000028523305    		 4 C28 H35 N3 O7 S2 InChI=1S/C28H35N3O7S2/c1-
    18(2)14-31(40(34,35)20-8-
    9-22-26(13-20)39-17-29-22
    )15-24(32)23(12-19-6-4-3-
    5-7-19)30-28(33)38-25-16-
    37-27-21(25)10-11-36-27/h
    3-9,13,17-18,21,23-25,27,
    32H,10-12,14-16H2,1-2H3,(
    H,30,33)/t21-,23-,24+,25-
    ,27+/m0/s1;
    CUUIMBADMOHKFR-HHJUPYMQSA-N    		 C(C(C(Cc1ccccc1)NC(OC2C3C(OC2)OCC3)=O)O)
    N(CC(C)C)S(c4ccc5c(c4)scn5)(=O)=O; CC(C)
    CN(C[CH](O)[CH](Cc1ccccc1)NC(=O)O[CH]2CO
    [CH]3OCC[CH]23)[S](=O)(=O)c4ccc5ncsc5c4;
    CC(C)CN(CC(C(Cc1ccccc1)NC(=O)OC2COC3C2C
    CO3)O)S(=O)(=O)c4ccc5c(c4)scn5; 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)sc
    n5; 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)c4ccc5ncsc5c4    		 (3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl [(2S,3R)-4-{[(1,3-benzothiazol-6-yl)sulfonyl](2-methylpropyl)amino}-3-hydroxy-1-phenylbutan-2-yl]carbamate
    47569 XUZ
    CHEMBL6068523    		 1 C29 H14 Cl F5 N6 O2 InChI=1S/C29H14ClF5N6O2/c
    30-21-3-1-16(31)10-19(21)
    26-25-20(28(43)40-26)7-13
    (18-2-4-24-37-12-38-41(24
    )23(18)11-36)8-22(25)39-2
    7(42)14-5-15(29(33,34)35)
    9-17(32)6-14/h1-10,12,26H
    ,(H,39,42)(H,40,43)/t26-/
    m0/s1;
    VYWRYBZVVSPTQN-SANMLTNESA-N    		 c1cc(c(cc1F)[C@H]2c3c(cc(cc3NC(=O)c4cc(c
    c(c4)F)C(F)(F)F)c5ccc6ncnn6c5C#N)C(=O)N2
    )Cl; Fc1ccc(Cl)c(c1)[C@@H]2NC(=O)c3cc(cc
    (NC(=O)c4cc(F)cc(c4)C(F)(F)F)c23)c5ccc6n
    cnn6c5C#N; Fc1ccc(Cl)c(c1)[CH]2NC(=O)c3c
    c(cc(NC(=O)c4cc(F)cc(c4)C(F)(F)F)c23)c5c
    cc6ncnn6c5C#N; c1cc(c(cc1F)C2c3c(cc(cc3N
    C(=O)c4cc(cc(c4)F)C(F)(F)F)c5ccc6ncnn6c5
    C#N)C(=O)N2)Cl; FC(F)(F)c1cc(cc(F)c1)C(=
    O)Nc1cc(cc2C(=O)NC(c3cc(F)ccc3Cl)c21)c1c
    cc2ncnn2c1C#N    		 N-{(3R,6M)-3-(2-chloro-5-fluorophenyl)-6-[(4S)-5-cyano[1,2,4]triazolo[1,5-a]pyridin-6-yl]-1-oxo-2,3-dihydro-1H-isoindol-4-yl}-3-fluoro-5-(trifluoromethyl)benzamide;
    RLY-2608
    47570 XV0
    CHEMBL5404581    		 2 C23 H16 N6 O InChI=1S/C23H16N6O/c24-14
    -16-6-8-18(9-7-16)27-23-2
    6-13-11-20(29-23)22(30)28
    -21-15-25-12-10-19(21)17-
    4-2-1-3-5-17/h1-13,15H,(H
    ,28,30)(H,26,27,29);
    KOZNFQBNKITETG-UHFFFAOYSA-N    		 N#Cc1ccc(cc1)Nc1nc(ccn1)C(=O)Nc1cnccc1c1
    ccccc1; c1ccc(cc1)c2ccncc2NC(=O)c3ccnc(n
    3)Nc4ccc(cc4)C#N; O=C(Nc1cnccc1c2ccccc2)
    c3ccnc(Nc4ccc(cc4)C#N)n3    		 2-(4-cyanoanilino)-N-(4-phenylpyridin-3-yl)pyrimidine-4-carboxamide
    47571 XV1
    ZINC000044712609    		 5 C16 H12 F N O InChI=1S/C16H12FNO/c17-14
    -6-2-1-4-12(14)10-13-8-7-
    11-5-3-9-18-15(11)16(13)1
    9/h1-9,19H,10H2;
    HAPYRIFBEJEYED-UHFFFAOYSA-N    		 Fc1ccccc1Cc2c(O)c3ncccc3cc2; c1ccc(c(c1)
    Cc2ccc3cccnc3c2O)F; Oc1c(Cc2ccccc2F)ccc3
    cccnc13    		 7-(2-fluorobenzyl)quinolin-8-ol
    47572 XV2
    CHEMBL5966125    		 3 C22 H25 F3 N6 O3 InChI=1S/C22H25F3N6O3/c23
    -22(24,25)34-19-4-1-15(2-
    5-19)3-6-20(32)30-9-7-16-
    13-31(14-17(16)8-10-30)21
    (33)26-11-18-12-27-29-28-
    18/h1-6,12,16-17H,7-11,13
    -14H2,(H,26,33)(H,27,28,2
    9);
    CKLJWCVZPSDUAH-UHFFFAOYSA-N    		 c1cc(ccc1/C=C/C(=O)N2CC[C@@H]3CN(C[C@@H]
    3CC2)C(=O)NCc4cnn[nH]4)OC(F)(F)F; O=C(NC
    c1cnn[NH]1)N1CC2CCN(CCC2C1)C(=O)/C=C/c1c
    cc(OC(F)(F)F)cc1; c1cc(ccc1C=CC(=O)N2CCC
    3CN(CC3CC2)C(=O)NCc4cnn[nH]4)OC(F)(F)F;
    FC(F)(F)Oc1ccc(C=CC(=O)N2CC[CH]3CN(C[CH]
    3CC2)C(=O)NCc4[nH]nnc4)cc1; FC(F)(F)Oc1c
    cc(\C=C\C(=O)N2CC[C@H]3CN(C[C@H]3CC2)C(=
    O)NCc4[nH]nnc4)cc1    		 (3aR,8aS)-N-[(1H-1,2,3-triazol-5-yl)methyl]-6-{(2E)-3-[4-(trifluoromethoxy)phenyl]prop-2-enoyl}octahydropyrrolo[3,4-d]azepine-2(1H)-carboxamide
    47573 XV3
    CHEMBL5428469    		 1 C41 H46 Cl F4 N9 O2 InChI=1S/C41H46ClF4N9O2/c
    1-23-17-40(10-7-11-54(40)
    19-23)22-57-39-50-36-29(1
    6-30(42)33(35(36)43)37-34
    (41(44,45)46)24(2)14-31(4
    7)49-37)38(51-39)55-13-12
    -53(20-26(55)4)32(56)9-8-
    28-15-27(21-52(5)6)25(3)1
    8-48-28/h8-9,14-16,18,26H
    ,1,7,10-13,17,19-22H2,2-6
    H3,(H2,47,49)/b9-8+/t26-,
    40-/m0/s1;
    ARFKGOAWGZZHCX-HGVRHMOLSA-N    		 C[CH]1CN(CCN1c2nc(OC[C]34CCCN3CC(=C)C4)n
    c5c(F)c(c(Cl)cc25)c6nc(N)cc(C)c6C(F)(F)F
    )C(=O)C=Cc7cc(CN(C)C)c(C)cn7; Cc1cc(nc(c
    1C(F)(F)F)c2c(cc3c(c2F)nc(nc3N4CCN(CC4C)
    C(=O)C=Cc5cc(c(cn5)C)CN(C)C)OCC67CCCN6CC
    (=C)C7)Cl)N; Cc1cc(nc(c1C(F)(F)F)c2c(cc3
    c(c2F)nc(nc3N4CCN(C[C@@H]4C)C(=O)/C=C/c5
    cc(c(cn5)C)CN(C)C)OC[C@@]67CCCN6CC(=C)C7
    )Cl)N; C[C@H]1CN(CCN1c2nc(OC[C@@]34CCCN3
    CC(=C)C4)nc5c(F)c(c(Cl)cc25)c6nc(N)cc(C)
    c6C(F)(F)F)C(=O)\C=C\c7cc(CN(C)C)c(C)cn7
    ; CN(C)Cc1cc(ncc1C)/C=C/C(=O)N1CC(C)N(CC
    1)c1nc(nc2c(F)c(c3nc(N)cc(C)c3C(F)(F)F)c
    (Cl)cc21)OCC12CC(=C)CN2CCC1    		 (2E)-1-{(3S)-4-[(7M)-7-[6-amino-4-methyl-3-(trifluoromethyl)pyridin-2-yl]-6-chloro-8-fluoro-2-{[(4R,7aS)-2-methylidenetetrahydro-1H-pyrrolizin-7a(5H)-yl]methoxy}quinazolin-4-yl]-3-methylpiperazin-1-yl}-3-{4-[(dimethylamino)methyl]-5-methylpyridin-2-yl}prop-2-en-1-one
    47574 XV4 2 C23 H32 N4 O5 InChI=1S/C23H32N4O5/c1-13
    (2)9-18(22(30)25-15(12-28
    )10-14-7-8-24-21(14)29)27
    -23(31)19-11-16-17(26-19)
    5-4-6-20(16)32-3/h4-6,11,
    13-15,18,26,28H,7-10,12H2
    ,1-3H3,(H,24,29)(H,25,30)
    (H,27,31)/t14-,15-,18-/m0
    /s1;
    WHTWOUANZWYZGR-MPGHIAIKSA-N    		 CC(C)C[C@@H](C(=O)N[C@@H](C[C@@H]1CCNC1=
    O)CO)NC(=O)c2cc3c([nH]2)cccc3OC; CC(C)CC
    (C(=O)NC(CC1CCNC1=O)CO)NC(=O)c2cc3c([nH]
    2)cccc3OC; COc1cccc2[nH]c(cc12)C(=O)N[CH
    ](CC(C)C)C(=O)N[CH](CO)C[CH]3CCNC3=O; CO
    c1cccc2[nH]c(cc12)C(=O)N[C@@H](CC(C)C)C(
    =O)N[C@H](CO)C[C@@H]3CCNC3=O; C3(C(CC(NC
    (C(CC(C)C)NC(c1nc2c(c1)c(OC)ccc2)=O)=O)C
    O)CCN3)=O    		 N-[(2S)-1-({(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}amino)-4-methyl-1-oxopentan-2-yl]-4-methoxy-1H-indole-2-carboxamide
    47575 XV5 1 C15 H10 O5 InChI=1S/C15H10O5/c16-10-
    7-12(18)11(17)5-8(10)6-14
    -15(19)9-3-1-2-4-13(9)20-
    14/h1-7,16-18H;
    VVYKSKJYFAOSBP-UHFFFAOYSA-N    		 Oc1cc(O)c(cc1O)C=C2Oc3ccccc3C2=O; Oc1cc(
    O)c(cc1O)/C=C/2Oc3ccccc3C/2=O; c1ccc2c(c
    1)C(=O)C(=Cc3cc(c(cc3O)O)O)O2; Oc1cc(/C=
    C2\Oc3ccccc3C2=O)c(O)cc1O    		 (2Z)-2-[(2,4,5-trihydroxyphenyl)methylidene]-1-benzofuran-3(2H)-one
    47576 XV6
    CHEMBL57375
    DB02702
    ZINC000085548877    		 8 C41 H38 N6 O5 S2 InChI=1S/C41H38N6O5S2/c48
    -35-33(23-27-9-3-1-4-10-2
    7)46(25-29-13-7-15-31(21-
    29)37(50)44-39-42-17-19-5
    3-39)41(52)47(34(36(35)49
    )24-28-11-5-2-6-12-28)26-
    30-14-8-16-32(22-30)38(51
    )45-40-43-18-20-54-40/h1-
    22,33-36,48-49H,23-26H2,(
    H,42,44,50)(H,43,45,51)/t
    33-,34-,35+,36+/m1/s1;
    JDALSSGOBMTZEP-NWJWHWDBSA-N    		 c1ccc(cc1)CC2C(C(C(N(C(=O)N2Cc3cccc(c3)C
    (=O)Nc4nccs4)Cc5cccc(c5)C(=O)Nc6nccs6)Cc
    7ccccc7)O)O; c1ccc(cc1)C[C@@H]2[C@@H]([C
    @H]([C@H](N(C(=O)N2Cc3cccc(c3)C(=O)Nc4nc
    cs4)Cc5cccc(c5)C(=O)Nc6nccs6)Cc7ccccc7)O
    )O; O=C(c1cccc(c1)CN5C(=O)N(Cc3cc(C(=O)N
    c2nccs2)ccc3)C(Cc4ccccc4)C(O)C(O)C5Cc6cc
    ccc6)Nc7nccs7; O[C@@H]1[C@@H](O)[C@@H](C
    c2ccccc2)N(Cc3cccc(c3)C(=O)Nc4sccn4)C(=O
    )N(Cc5cccc(c5)C(=O)Nc6sccn6)[C@@H]1Cc7cc
    ccc7; O[CH]1[CH](O)[CH](Cc2ccccc2)N(Cc3c
    ccc(c3)C(=O)Nc4sccn4)C(=O)N(Cc5cccc(c5)C
    (=O)Nc6sccn6)[CH]1Cc7ccccc7    		 [4R-(4ALPHA,5ALPHA,6BETA,7BETA)]-3,3'-[[TETRAHYDRO-5,6-DIHYDROXY-2-OXO-4,7-BIS(PHENYLMETHYL)-1H-1,3-DIAZEPINE-1,3(2H)-D IYL] BIS(METHYLENE)]BIS[N-2-THIAZOLYLBENZAMIDE];
    XV638
    47577 XV7
    ZINC000002507827    		 4 C13 H10 O6 S2 InChI=1S/C13H10O6S2/c14-2
    0(15,16)10-1-3-12-8(6-10)
    5-9-7-11(21(17,18)19)2-4-
    13(9)12/h1-4,6-7H,5H2,(H,
    14,15,16)(H,17,18,19);
    WBJRJWHBYUAEQD-UHFFFAOYSA-N    		 c12c(ccc(S(O)(=O)=O)c1)c3ccc(cc3C2)S(O)(
    =O)=O; O[S](=O)(=O)c1ccc2c(Cc3cc(ccc23)[
    S](O)(=O)=O)c1; c1cc-2c(cc1S(=O)(=O)O)Cc
    3c2ccc(c3)S(=O)(=O)O    		 9H-fluorene-2,7-disulfonate
    47578 XV8 1 C22 H18 N4 O3 InChI=1S/C22H18N4O3/c1-23
    -22(27)16-9-10-17(20(12-1
    6)26(28)29)19-14-25(13-15
    -6-3-2-4-7-15)21-18(19)8-
    5-11-24-21/h2-12,14H,13H2
    ,1H3,(H,23,27);
    RLABERRSBCGGQT-UHFFFAOYSA-N    		 CNC(=O)c1ccc(c2cn(Cc3ccccc3)c4ncccc24)c(
    c1)[N+]([O-])=O; CNC(=O)c1ccc(c(c1)[N+](
    =O)[O-])c2cn(c3c2cccn3)Cc4ccccc4; CNC(=O
    )c1ccc(c2cn(Cc3ccccc3)c3ncccc32)c(c1)[N+
    ]([O-])=O    		 (4M)-4-(1-benzyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-methyl-3-nitrobenzamide
    47579 XV9 2 C36 H46 N6 O5 InChI=1S/C36H46N6O5/c1-6-
    29(39-35(46)47-24-28-20-1
    4-9-15-21-28)32(43)40-31(
    36(2,3)4)33(44)38-30(22-2
    6-16-10-7-11-17-26)34(45)
    41(5)42(25-37)23-27-18-12
    -8-13-19-27/h7-21,25,29-3
    1,37H,6,22-24H2,1-5H3,(H,
    38,44)(H,39,46)(H,40,43)/
    b37-25-/t29-,30-,31+/m0/s
    1;
    NHQUTJQVPJWESZ-YEPDJPBYSA-N    		 CC[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@H](C(=
    O)N[C@@H](Cc2ccccc2)C(=O)N(C)N(Cc3ccccc3
    )C=N)C(C)(C)C; CCC(C(=O)NC(C(=O)NC(Cc1cc
    ccc1)C(=O)N(C)N(Cc2ccccc2)C=N)C(C)(C)C)N
    C(=O)OCc3ccccc3; CC[CH](NC(=O)OCc1ccccc1
    )C(=O)N[CH](C(=O)N[CH](Cc2ccccc2)C(=O)N(
    C)N(Cc3ccccc3)C=N)C(C)(C)C; [H]/N=C\N(Cc
    1ccccc1)N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)[
    C@H](C(C)(C)C)NC(=O)[C@H](CC)NC(=O)OCc3c
    cccc3    		 (phenylmethyl) ~{N}-[(2~{S})-1-[[(2~{S})-1-[[(2~{S})-1-[[iminomethyl-(phenylmethyl)amino]-methyl-amino]-1-oxidanylidene-3-phenyl-propan-2-yl]amino]-3,3-dimethyl-1-oxidanylidene-butan-2-yl]amino]-1-oxidanylidene-butan-2-yl]carbamate
    47580 XVA
    CHEMBL5499165    		 9 C18 H21 F4 N3 InChI=1S/C18H21F4N3/c1-25
    (2)6-5-11-7-12(17(20)15(1
    9)8-11)3-4-14-9-13(18(21)
    22)10-16(23)24-14/h7-10,1
    8H,3-6H2,1-2H3,(H2,23,24);
    MBNBALAHMQJWSW-UHFFFAOYSA-N    		 CN(C)CCc1cc(c(c(c1)F)F)CCc2cc(cc(n2)N)C(
    F)F; CN(C)CCc1cc(F)c(F)c(CCc2cc(cc(N)n2)
    C(F)F)c1; FC(F)c1cc(CCc2cc(CCN(C)C)cc(F)
    c2F)nc(N)c1    		 4-(difluoromethyl)-6-(2-{5-[2-(dimethylamino)ethyl]-2,3-difluorophenyl}ethyl)pyridin-2-amine
    47581 XVB
    CHEMBL5843544    		 1 C27 H33 N5 O6 S InChI=1S/C27H33N5O6S/c28-
    39(35,36)22-3-4-23(29-11-
    22)27(34)32-14-20-12-31(1
    3-21(20)15-32)26(33)19-9-
    24(18-1-2-18)30-25(10-19)
    38-16-17-5-7-37-8-6-17/h3
    -4,9-11,17-18,20-21H,1-2,
    5-8,12-16H2,(H2,28,35,36);
    GSGZIZIHOORJAL-UHFFFAOYSA-N    		 N[S](=O)(=O)c1ccc(nc1)C(=O)N2C[C@H]3CN(C
    [C@@H]3C2)C(=O)c4cc(OCC5CCOCC5)nc(c4)C6C
    C6; NS(=O)(=O)c1ccc(nc1)C(=O)N1CC2CN(CC2
    C1)C(=O)c1cc(OCC2CCOCC2)nc(c1)C1CC1; c1c
    c(ncc1S(=O)(=O)N)C(=O)N2C[C@H]3CN(C[C@@H
    ]3C2)C(=O)c4cc(nc(c4)OCC5CCOCC5)C6CC6; N
    [S](=O)(=O)c1ccc(nc1)C(=O)N2C[CH]3CN(C[C
    H]3C2)C(=O)c4cc(OCC5CCOCC5)nc(c4)C6CC6;
    c1cc(ncc1S(=O)(=O)N)C(=O)N2CC3CN(CC3C2)C
    (=O)c4cc(nc(c4)OCC5CCOCC5)C6CC6    		 6-[(3aR,6aS)-5-{2-cyclopropyl-6-[(oxan-4-yl)methoxy]pyridine-4-carbonyl}hexahydropyrrolo[3,4-c]pyrrole-2(1H)-carbonyl]pyridine-3-sulfonamide
    47582 XVC
    ZINC000005131878    		 3 C6 H11 N3 O5 InChI=1S/C6H11N3O5/c7-9-8
    -1-2-3(10)4(11)5(12)6(13)
    14-2/h2-6,10-13H,1H2/t2-,
    3-,4+,5-,6+/m1/s1;
    CMLRUUHRGSJVMD-DVKNGEFBSA-N    		 OC1C(O)C(C\N=[N+]=[N-])OC(O)C1O; C([C@@H
    ]1[C@H]([C@@H]([C@H]([C@H](O1)O)O)O)O)N=
    [N+]=[N-]; O[CH]1O[CH](CN=[N+]=[N-])[CH]
    (O)[CH](O)[CH]1O; O[C@H]1O[C@H](CN=[N+]=
    [N-])[C@@H](O)[C@H](O)[C@H]1O; C(C1C(C(C
    (C(O1)O)O)O)O)N=[N+]=[N-]    		 6-azido-6-deoxy-alpha-D-glucopyranose
    47583 XVD
    CHEMBL4214902    		 28 C14 H8 Cl F3 N2 O2 InChI=1S/C14H8ClF3N2O2/c1
    5-8-2-1-3-11(22-14(16,17)
    18)12(8)7-4-5-9-10(6-7)20
    -13(21)19-9/h1-6H,(H2,19,
    20,21);
    COBXSLRIXGQVGS-UHFFFAOYSA-N    		 c1cc(c(c(c1)Cl)c2ccc3c(c2)[nH]c(n3)O)OC(
    F)(F)F; Oc1[nH]c2cc(ccc2n1)c3c(Cl)cccc3O
    C(F)(F)F; n3c2c(cc(c1c(cccc1Cl)OC(F)(F)F
    )cc2)nc3O    		 6-[2-chloro-6-(trifluoromethoxy)phenyl]-1H-benzimidazol-2-ol
    47584 XVE
    CHEMBL303579
    ZINC000001583409    		 3 C18 H18 Cl N O3 InChI=1S/C18H18ClNO3/c19-
    12-17(21)16(11-14-7-3-1-4
    -8-14)20-18(22)23-13-15-9
    -5-2-6-10-15/h1-10,16H,11
    -13H2,(H,20,22)/t16-/m0/s
    1;
    OYHLRJGDELITAF-INIZCTEOSA-N    		 c1ccc(cc1)CC(C(=O)CCl)NC(=O)OCc2ccccc2;
    ClCC(=O)[C@H](Cc1ccccc1)NC(=O)OCc2ccccc2
    ; c1ccc(cc1)C[C@@H](C(=O)CCl)NC(=O)OCc2c
    cccc2; ClCC(=O)[CH](Cc1ccccc1)NC(=O)OCc2
    ccccc2    		 PHENYLMETHYL N-[(2S)-4-CHLORO-3-OXO-1-PHENYL-BUTAN-2-YL]CARBAMATE
    47585 XVF
    CHEMBL5499669    		 9 C20 H27 F2 N3 InChI=1S/C20H27F2N3/c1-4-
    25(5-2)9-8-15-12-16(20(22
    )18(21)13-15)6-7-17-10-14
    (3)11-19(23)24-17/h10-13H
    ,4-9H2,1-3H3,(H2,23,24);
    VTBBOQXEUODKIN-UHFFFAOYSA-N    		 CCN(CC)CCc1cc(F)c(F)c(CCc2cc(C)cc(N)n2)c
    1; CCN(CC)CCc1cc(c(c(c1)F)F)CCc2cc(cc(n2
    )N)C; Cc1cc(CCc2cc(CCN(CC)CC)cc(F)c2F)nc
    (N)c1    		 6-(2-{5-[2-(diethylamino)ethyl]-2,3-difluorophenyl}ethyl)-4-methylpyridin-2-amine
    47586 XVG 1 C27 H27 Cl N8 O12 S InChI=1S/C27H27ClN8O12S/c
    1-27(2,25(46)47)48-34-18(
    17-19(28)49-26(29)32-17)2
    1(41)31-10(9-37)7-35-8-13
    (16(33-35)24(44)45)20(40)
    30-3-4-36-22(42)11-5-14(3
    8)15(39)6-12(11)23(36)43/
    h5-6,9-10,33,38-39H,3-4,7
    -8H2,1-2H3,(H2,29,32)(H,3
    0,40)(H,31,41)(H,44,45)(H
    ,46,47)/b34-18-/t10-/m0/s
    1;
    USNGVNQJWJJOSD-RUDQHFNBSA-N    		 CC(C)(ON=C(C(=O)N[CH](CN1CC(=C(N1)C(O)=O
    )C(=O)NCCN2C(=O)c3cc(O)c(O)cc3C2=O)C=O)c
    4nc(N)sc4Cl)C(O)=O; CC(C)(O\N=C(/C(=O)N[
    C@@H](CN1CC(=C(N1)C(O)=O)C(=O)NCCN2C(=O)
    c3cc(O)c(O)cc3C2=O)C=O)c4nc(N)sc4Cl)C(O)
    =O; CC(C)(C(=O)O)O/N=C(/c1c(sc(n1)N)Cl)\
    C(=O)N[C@@H](CN2CC(=C(N2)C(=O)O)C(=O)NCC
    N3C(=O)c4cc(c(cc4C3=O)O)O)C=O; CC(C)(C(=
    O)O)ON=C(c1c(sc(n1)N)Cl)C(=O)NC(CN2CC(=C
    (N2)C(=O)O)C(=O)NCCN3C(=O)c4cc(c(cc4C3=O
    )O)O)C=O; CC(C(O)=O)(C)O\N=C(\c1nc(N)sc1
    Cl)C(NC(C=O)CN2NC(=C(C2)C(NCCN4C(=O)c3cc
    (O)c(cc3C4=O)O)=O)C(O)=O)=O    		 1-[(2S)-2-{[(2Z)-2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-{[(2-carboxypropan-2-yl)oxy]imino}acetyl]amino}-3-oxopropyl]-4-{[2-(5,6-dihydroxy-1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)ethyl]carbamoyl}-2,5-dihydro-1H-pyrazole-3-carboxylic acid
    47587 XVH 1 C17 H19 N3 O4 InChI=1S/C17H19N3O4/c1-4-
    7-24-17-11(2)8-13(10-19-1
    7)14-6-5-12(16(21)18-3)9-
    15(14)20(22)23/h5-6,8-10H
    ,4,7H2,1-3H3,(H,18,21);
    LEQJQDFHNDFHOG-UHFFFAOYSA-N    		 CNC(=O)c1ccc(c2cnc(OCCC)c(C)c2)c(c1)[N+]
    ([O-])=O; CCCOc1c(cc(cn1)c2ccc(cc2[N+](=
    O)[O-])C(=O)NC)C; CCCOc1ncc(cc1C)c2ccc(c
    c2[N+]([O-])=O)C(=O)NC    		 (4M)-N-methyl-4-(5-methyl-6-propoxypyridin-3-yl)-3-nitrobenzamide
    47588 XVI 6 C23 H21 F3 N4 O3 InChI=1S/C23H21F3N4O3/c1-
    23(2,11-27)13-4-5-17-14(9
    -28-30(17)10-13)12-6-18(3
    2-3)20(19(7-12)33-22(25)2
    6)21(31)29-16-8-15(16)24/
    h4-7,9-10,15-16,22H,8H2,1
    -3H3,(H,29,31)/t15-,16+/m
    0/s1;
    BDTLFPRHEXLZDV-JKSUJKDBSA-N    		 COc1cc(cc(OC(F)F)c1C(=O)N[CH]2C[CH]2F)c3
    cnn4cc(ccc34)C(C)(C)C#N; CC(C)(C#N)c1ccc
    2c(cnn2c1)c3cc(c(c(c3)OC(F)F)C(=O)N[C@@H
    ]4C[C@@H]4F)OC; COc1cc(cc(OC(F)F)c1C(=O)
    N[C@@H]2C[C@@H]2F)c3cnn4cc(ccc34)C(C)(C)
    C#N; CC(C)(C#N)c1ccc2c(cnn2c1)c3cc(c(c(c
    3)OC(F)F)C(=O)NC4CC4F)OC    		 2-[bis(fluoranyl)methoxy]-4-[6-(2-cyanopropan-2-yl)pyrazolo[1,5-a]pyridin-3-yl]-~{N}-[(1~{R},2~{S})-2-fluoranylcyclopropyl]-6-methoxy-benzamide
    47589 XVJ
    CHEMBL5630193    		 4 C34 H48 N3 O11 P S2 InChI=1S/C34H48N3O11PS2/c
    1-5-23(4)18-37(51(41,42)2
    6-12-13-28-32(17-26)50-21
    -35-28)19-30(38)29(36-34(
    39)48-31-20-44-33-27(31)1
    4-15-43-33)16-24-8-10-25(
    11-9-24)45-22-49(40,46-6-
    2)47-7-3/h8-13,17,21,23,2
    7,29-31,33,38H,5-7,14-16,
    18-20,22H2,1-4H3,(H,36,39
    )/t23-,27-,29-,30+,31-,33
    +/m0/s1;
    PKQJSHMJDBCIKD-GJOHHWMHSA-N    		 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)c4ccc5ncsc5c4)cc1)OCC; CCO[P](=O)(
    COc1ccc(C[C@H](NC(=O)O[C@H]2CO[C@H]3OCC[
    C@@H]23)[C@H](O)CN(C[C@@H](C)CC)[S](=O)(
    =O)c4ccc5ncsc5c4)cc1)OCC; CC[C@H](C)CN(C
    [C@H]([C@H](Cc1ccc(cc1)OCP(=O)(OCC)OCC)N
    C(=O)O[C@H]2CO[C@@H]3[C@H]2CCO3)O)S(=O)(
    =O)c4ccc5c(c4)scn5; CCC(C)CN(CC(C(Cc1ccc
    (cc1)OCP(=O)(OCC)OCC)NC(=O)OC2COC3C2CCO3
    )O)S(=O)(=O)c4ccc5c(c4)scn5; C(Cc1ccc(OC
    P(OCC)(OCC)=O)cc1)(NC(OC2COC3C2CCO3)=O)C
    (CN(CC(C)CC)S(c4cc5c(cc4)ncs5)(=O)=O)O    		 diethyl [(4-{(2S,3R)-4-{[(1,3-benzothiazol-6-yl)sulfonyl][(2S)-2-methylbutyl]amino}-2-[({[(3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl]oxy}carbonyl)amino]-3-hydroxybutyl}phenoxy)methyl]phosphonate
    47590 XVK
    CHEMBL5498745    		 8 C21 H28 F2 N4 InChI=1S/C21H28F2N4/c1-15
    -11-18(25-20(24)12-15)4-3
    -17-13-16(14-19(22)21(17)
    23)5-6-27-9-7-26(2)8-10-2
    7/h11-14H,3-10H2,1-2H3,(H
    2,24,25);
    DKLAHKWNKRMLJW-UHFFFAOYSA-N    		 Cc1cc(nc(N)c1)CCc1cc(CCN2CCN(C)CC2)cc(F)
    c1F; CN1CCN(CC1)CCc2cc(F)c(F)c(CCc3cc(C)
    cc(N)n3)c2; Cc1cc(nc(c1)N)CCc2cc(cc(c2F)
    F)CCN3CCN(CC3)C    		 6-(2-{2,3-difluoro-5-[2-(4-methylpiperazin-1-yl)ethyl]phenyl}ethyl)-4-methylpyridin-2-amine
    47591 XVL
    CHEMBL5787252    		 1 C30 H32 N4 O6 InChI=1S/C30H32N4O6/c35-2
    8-24-16-33(8-5-26(24)40-3
    2-28)29(36)20-3-4-21-14-3
    4(15-23(21)11-20)30(37)22
    -12-25(19-1-2-19)31-27(13
    -22)39-17-18-6-9-38-10-7-
    18/h3-4,11-13,18-19H,1-2,
    5-10,14-17H2,(H,32,35);
    KUILTMRZKQDPSS-UHFFFAOYSA-N    		 Oc1noc2CCN(Cc12)C(=O)c3ccc4CN(Cc4c3)C(=O
    )c5cc(OCC6CCOCC6)nc(c5)C7CC7; O=C(c1cc(n
    c(OCC2CCOCC2)c1)C1CC1)N1Cc2ccc(cc2C1)C(=
    O)N1CCc2onc(O)c2C1; c1cc2c(cc1C(=O)N3CCc
    4c(c(no4)O)C3)CN(C2)C(=O)c5cc(nc(c5)OCC6
    CCOCC6)C7CC7    		 (2-{2-cyclopropyl-6-[(oxan-4-yl)methoxy]pyridine-4-carbonyl}-2,3-dihydro-1H-isoindol-5-yl)(3-hydroxy-6,7-dihydro[1,2]oxazolo[4,5-c]pyridin-5(4H)-yl)methanone
    47592 XVM
    CHEMBL5631045    		 4 C34 H49 N2 O13 P S InChI=1S/C34H49N2O13PS/c1
    -5-23(4)18-36(51(40,41)26
    -12-13-30-31(17-26)45-21-
    44-30)19-29(37)28(35-34(3
    8)49-32-20-43-33-27(32)14
    -15-42-33)16-24-8-10-25(1
    1-9-24)46-22-50(39,47-6-2
    )48-7-3/h8-13,17,23,27-29
    ,32-33,37H,5-7,14-16,18-2
    2H2,1-4H3,(H,35,38)/t23-,
    27-,28-,29+,32-,33+/m0/s1;
    UIEGADIPTCNJOI-ALEGCUKPSA-N    		 CCC(C)CN(CC(C(Cc1ccc(cc1)OCP(=O)(OCC)OCC
    )NC(=O)OC2COC3C2CCO3)O)S(=O)(=O)c4ccc5c(
    c4)OCO5; CC[C@H](C)CN(C[C@H]([C@H](Cc1cc
    c(cc1)OCP(=O)(OCC)OCC)NC(=O)O[C@H]2CO[C@
    @H]3[C@H]2CCO3)O)S(=O)(=O)c4ccc5c(c4)OCO
    5; CCO[P](=O)(COc1ccc(C[CH](NC(=O)O[CH]2
    CO[CH]3OCC[CH]23)[CH](O)CN(C[CH](C)CC)[S
    ](=O)(=O)c4ccc5OCOc5c4)cc1)OCC; CCO[P](=
    O)(COc1ccc(C[C@H](NC(=O)O[C@H]2CO[C@H]3O
    CC[C@@H]23)[C@H](O)CN(C[C@@H](C)CC)[S](=
    O)(=O)c4ccc5OCOc5c4)cc1)OCC; C(C(Cc1ccc(
    cc1)OCP(OCC)(OCC)=O)NC(OC2C3C(OC2)OCC3)=
    O)(CN(CC(C)CC)S(c4cc5c(cc4)OCO5)(=O)=O)O    		 diethyl [(4-{(2S,3R)-4-{[(2H-1,3-benzodioxol-5-yl)sulfonyl][(2S)-2-methylbutyl]amino}-2-[({[(3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl]oxy}carbonyl)amino]-3-hydroxybutyl}phenoxy)methyl]phosphonate
    47593 XVO
    CHEMBL5500018    		 8 C17 H21 F2 N3 InChI=1S/C17H21F2N3/c1-22
    (2)9-8-12-10-13(17(19)15(
    18)11-12)6-7-14-4-3-5-16(
    20)21-14/h3-5,10-11H,6-9H
    2,1-2H3,(H2,20,21);
    BZYINMFJDLIFGN-UHFFFAOYSA-N    		 CN(C)CCc1cc(c(c(c1)F)F)CCc2cccc(n2)N; Nc
    1cccc(CCc2cc(CCN(C)C)cc(F)c2F)n1; CN(C)C
    Cc1cc(F)c(F)c(CCc2cccc(N)n2)c1    		 6-(2-{5-[2-(dimethylamino)ethyl]-2,3-difluorophenyl}ethyl)pyridin-2-amine
    47594 XVP
    CHEMBL5630125    		 4 C34 H51 N2 O12 P S InChI=1S/C34H51N2O12PS/c1
    -5-24(4)19-36(50(41,42)28
    -14-10-26(21-37)11-15-28)
    20-31(38)30(35-34(39)48-3
    2-22-44-33-29(32)16-17-43
    -33)18-25-8-12-27(13-9-25
    )45-23-49(40,46-6-2)47-7-
    3/h8-15,24,29-33,37-38H,5
    -7,16-23H2,1-4H3,(H,35,39
    )/t24-,29-,30-,31+,32-,33
    +/m0/s1;
    ZDFOHGSCDGSGKK-NRCXORKASA-N    		 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(CO)cc4)cc1)OCC; CCO[P](=O)(C
    Oc1ccc(C[C@H](NC(=O)O[C@H]2CO[C@H]3OCC[C
    @@H]23)[C@H](O)CN(C[C@@H](C)CC)[S](=O)(=
    O)c4ccc(CO)cc4)cc1)OCC; C(C(Cc1ccc(cc1)O
    CP(OCC)(OCC)=O)NC(OC2C3C(OC2)OCC3)=O)(CN
    (CC(C)CC)S(c4ccc(cc4)CO)(=O)=O)O; CCC(C)
    CN(CC(C(Cc1ccc(cc1)OCP(=O)(OCC)OCC)NC(=O
    )OC2COC3C2CCO3)O)S(=O)(=O)c4ccc(cc4)CO;
    CC[C@H](C)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)CO    		 diethyl ({4-[(2S,3R)-2-[({[(3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl]oxy}carbonyl)amino]-3-hydroxy-4-({[4-(hydroxymethyl)phenyl]sulfonyl}[(2S)-2-methylbutyl]amino)butyl]phenoxy}methyl)phosphonate
    47595 XVQ 1 C19 H13 Cl3 N2 O2 S InChI=1S/C19H13Cl3N2O2S/c
    1-27-16-4-2-10(6-11(16)7-
    13-3-5-17(25)24-23-13)19(
    26)18-14(21)8-12(20)9-15(
    18)22/h2-6,8-9H,7H2,1H3,(
    H,24,25);
    KDKNKCJCQMEPPN-UHFFFAOYSA-N    		 CSc1ccc(cc1CC2=NNC(=O)C=C2)C(=O)c3c(Cl)c
    c(Cl)cc3Cl; Clc1cc(Cl)cc(Cl)c1C(=O)c1cc(
    CC=2C=CC(=O)NN=2)c(SC)cc1; CSc1ccc(cc1CC
    2=NNC(=O)C=C2)C(=O)c3c(cc(cc3Cl)Cl)Cl    		 6-{[2-(methylsulfanyl)-5-(2,4,6-trichlorobenzoyl)phenyl]methyl}pyridazin-3(2H)-one
    47596 XVR 8 C13 H20 O4 InChI=1S/C13H20O4/c1-3-13
    (2,16)11(14)7-5-4-6-10-8-
    9-12(15)17-10/h8-10,16H,3
    -7H2,1-2H3/t10-,13+/m0/s1;
    UOBYXVHBYDUQMN-GXFFZTMASA-N    		 CC[C@](C)(C(=O)CCCC[C@H]1C=CC(=O)O1)O; C
    C[C@@](C)(O)C(=O)CCCC[C@@H]1OC(=O)C=C1;
    CCC(C)(C(=O)CCCCC1C=CC(=O)O1)O; CC[C](C)
    (O)C(=O)CCCC[CH]1OC(=O)C=C1; O=C(CCCCC1O
    C(C=C1)=O)C(CC)(C)O    		 (5S)-5-[(6R)-6-hydroxy-6-methyl-5-oxooctyl]furan-2(5H)-one
    47597 XVS
    CHEMBL5631017    		 4 C35 H53 N2 O12 P S InChI=1S/C35H53N2O12PS/c1
    -6-25(7-2)21-37(51(41,42)
    29-16-14-27(43-5)15-17-29
    )22-32(38)31(36-35(39)49-
    33-23-45-34-30(33)18-19-4
    4-34)20-26-10-12-28(13-11
    -26)46-24-50(40,47-8-3)48
    -9-4/h10-17,25,30-34,38H,
    6-9,18-24H2,1-5H3,(H,36,3
    9)/t30-,31-,32+,33-,34+/m
    0/s1;
    GKYSQDWEWYGVFQ-GYLADCCPSA-N    		 CCC(CC)CN(CC(C(Cc1ccc(cc1)OCP(=O)(OCC)OC
    C)NC(=O)OC2COC3C2CCO3)O)S(=O)(=O)c4ccc(c
    c4)OC; 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)OC; 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(OC)cc4)cc1)OCC; CCO[P](=O)(CO
    c1ccc(C[CH](NC(=O)O[CH]2CO[CH]3OCC[CH]23
    )[CH](O)CN(CC(CC)CC)[S](=O)(=O)c4ccc(OC)
    cc4)cc1)OCC; C(C(Cc1ccc(cc1)OCP(OCC)(OCC
    )=O)NC(OC2C3C(OC2)OCC3)=O)(CN(CC(CC)CC)S
    (c4ccc(cc4)OC)(=O)=O)O    		 diethyl [(4-{(2S,3R)-4-{(2-ethylbutyl)[(4-methoxyphenyl)sulfonyl]amino}-2-[({[(3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl]oxy}carbonyl)amino]-3-hydroxybutyl}phenoxy)methyl]phosphonate
    47598 XVT
    ZINC000002014874    		 1 C4 H9 N S InChI=1S/C4H9NS/c1-4-5-2-
    3-6-4/h4-5H,2-3H2,1H3/t4-
    /m1/s1;
    DQMLFUMEBNHPPB-SCSAIBSYSA-N    		 C[C@@H]1NCCS1; C[CH]1NCCS1; CC1NCCS1 (2R)-2-methyl-1,3-thiazolidine
    47599 XVU
    CHEMBL5499419    		 8 C18 H23 F2 N3 InChI=1S/C18H23F2N3/c1-12
    -8-15(22-17(21)9-12)5-4-1
    4-10-13(6-7-23(2)3)11-16(
    19)18(14)20/h8-11H,4-7H2,
    1-3H3,(H2,21,22);
    MBWOXMLBCLMUMJ-UHFFFAOYSA-N    		 Cc1cc(CCc2cc(CCN(C)C)cc(F)c2F)nc(N)c1; C
    c1cc(nc(c1)N)CCc2cc(cc(c2F)F)CCN(C)C; CN
    (C)CCc1cc(F)c(F)c(CCc2cc(C)cc(N)n2)c1    		 6-(2-{5-[2-(dimethylamino)ethyl]-2,3-difluorophenyl}ethyl)-4-methylpyridin-2-amine
    47600 XVV
    CHEMBL5624725    		 4 C35 H50 N3 O11 P S2 InChI=1S/C35H50N3O11PS2/c
    1-5-24(6-2)19-38(52(42,43
    )27-13-14-29-33(18-27)51-
    22-36-29)20-31(39)30(37-3
    5(40)49-32-21-45-34-28(32
    )15-16-44-34)17-25-9-11-2
    6(12-10-25)46-23-50(41,47
    -7-3)48-8-4/h9-14,18,22,2
    4,28,30-32,34,39H,5-8,15-
    17,19-21,23H2,1-4H3,(H,37
    ,40)/t28-,30-,31+,32-,34+
    /m0/s1;
    XHWWCXJGXLPWJX-RAJOBRQESA-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)c4ccc5ncsc5c4)cc1)OCC; CCC(CC)CN(CC(
    C(Cc1ccc(cc1)OCP(=O)(OCC)OCC)NC(=O)OC2CO
    C3C2CCO3)O)S(=O)(=O)c4ccc5c(c4)scn5; CCC
    (CC)CN(C[C@H]([C@H](Cc1ccc(cc1)OCP(=O)(O
    CC)OCC)NC(=O)O[C@H]2CO[C@@H]3[C@H]2CCO3)
    O)S(=O)(=O)c4ccc5c(c4)scn5; CCO[P](=O)(C
    Oc1ccc(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)c4
    ccc5ncsc5c4)cc1)OCC; C(C(Cc1ccc(cc1)OCP(
    OCC)(OCC)=O)NC(OC2C3C(OC2)OCC3)=O)(CN(CC
    (CC)CC)S(c4cc5c(cc4)ncs5)(=O)=O)O    		 diethyl [(4-{(2S,3R)-4-{[(1,3-benzothiazol-6-yl)sulfonyl](2-ethylbutyl)amino}-2-[({[(3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl]oxy}carbonyl)amino]-3-hydroxybutyl}phenoxy)methyl]phosphonate
    Reference:
  • Chengxin Zhang, Xi Zhang, Lydia 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).