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

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    [Click to hide 2D diagrams for ligand structures]
    # ID Count Chemical
    formula     		InChI;
    InChIKey     		SMILES Ligand
    Name
    42201
    XOC
    CHEMBL1938454
    ZINC000073195989    		 1 C19 H21 N3 O S InChI=1S/C19H21N3OS/c23-1
    9(14-21-12-6-1-7-13-21)20
    -22-15-8-2-4-10-17(15)24-
    18-11-5-3-9-16(18)22/h2-5
    ,8-11H,1,6-7,12-14H2,(H,2
    0,23);
    ALVVXSSFOOYRDP-UHFFFAOYSA-N    		 c1ccc2c(c1)N(c3ccccc3S2)NC(=O)CN4CCCCC4;
    O=C(CN1CCCCC1)NN2c3ccccc3Sc4ccccc24    		 N-phenothiazin-10-yl-2-piperidin-1-yl-ethanamide;
    FD44
    42202
    XOD
    CHEMBL5197319    		 2 C23 H33 N5 O7 InChI=1S/C23H33N5O7/c29-1
    4-23(33)13-17(19(30)20(31
    )21(23)32)25-9-4-2-1-3-8-
    24-16-7-6-15(12-18(16)28(
    34)35)22-26-10-5-11-27-22
    /h5-7,10-12,17,19-21,24-2
    5,29-33H,1-4,8-9,13-14H2/
    t17-,19-,20+,21-,23-/m0/s
    1;
    MZOLIRUJMQEVFZ-BYGOBXPBSA-N    		 c1cnc(nc1)c2ccc(c(c2)[N+](=O)[O-])NCCCCC
    CNC3CC(C(C(C3O)O)O)(CO)O; c1cnc(nc1)c2cc
    c(c(c2)[N+](=O)[O-])NCCCCCCN[C@H]3C[C@@]
    ([C@H]([C@@H]([C@H]3O)O)O)(CO)O; OC[C]1(
    O)C[CH](NCCCCCCNc2ccc(cc2[N+]([O-])=O)c3
    ncccn3)[CH](O)[CH](O)[CH]1O; N(C1C(O)C(C
    (C(C1)(CO)O)O)O)CCCCCCNc3c(cc(c2ncccn2)c
    c3)[N+](=O)[O-]; OC[C@@]1(O)C[C@H](NCCCC
    CCNc2ccc(cc2[N+]([O-])=O)c3ncccn3)[C@H](
    O)[C@@H](O)[C@@H]1O    		 (1S,2S,3R,4S,5S)-1-(hydroxymethyl)-5-[(6-{[2-nitro-4-(pyrimidin-2-yl)phenyl]amino}hexyl)amino]cyclohexane-1,2,3,4-tetrol
    42203
    XOE    		 1 C27 H24 F4 N6 O3 S InChI=1S/C27H24F4N6O3S/c2
    8-17-11-18(14-32-13-17)35
    -27-34-10-8-21(36-27)19-7
    -4-9-33-26(19)40-22-12-20
    (29)25(24(31)23(22)30)37-
    41(38,39)15-16-5-2-1-3-6-
    16/h1-10,12,17-18,32,37H,
    11,13-15H2,(H,34,35,36);
    RBOAUACOQMQNBF-UHFFFAOYSA-N    		 F[CH]1CNC[CH](C1)Nc2nccc(n2)c3cccnc3Oc4c
    c(F)c(N[S](=O)(=O)Cc5ccccc5)c(F)c4F; c1c
    cc(cc1)CS(=O)(=O)Nc2c(cc(c(c2F)F)Oc3c(cc
    cn3)c4ccnc(n4)NC5CC(CNC5)F)F; O=S(=O)(Cc
    1ccccc1)Nc1c(F)cc(Oc2ncccc2c2nc(ncc2)NC2
    CC(F)CNC2)c(F)c1F; F[C@@H]1CNC[C@H](C1)N
    c2nccc(n2)c3cccnc3Oc4cc(F)c(N[S](=O)(=O)
    Cc5ccccc5)c(F)c4F; c1ccc(cc1)CS(=O)(=O)N
    c2c(cc(c(c2F)F)Oc3c(cccn3)c4ccnc(n4)N[C@
    H]5C[C@@H](CNC5)F)F    		 1-phenyl-N-(2,3,6-trifluoro-4-{[(3M)-3-(2-{[(3R,5R)-5-fluoropiperidin-3-yl]amino}pyrimidin-4-yl)pyridin-2-yl]oxy}phenyl)methanesulfonamide
    42204
    XOF
    CHEMBL4470819
    ZINC000009725997    		 2 C25 H24 Cl N3 O4 S InChI=1S/C25H24ClN3O4S/c1
    -2-29(18-9-4-3-5-10-18)34
    (32,33)19-14-15-21(26)20(
    17-19)25(31)27-22-11-6-7-
    12-23(22)28-16-8-13-24(28
    )30/h3-7,9-12,14-15,17H,2
    ,8,13,16H2,1H3,(H,27,31);
    DXAJOSDSBRJHSK-UHFFFAOYSA-N    		 CCN(c1ccccc1)S(=O)(=O)c1cc(c(Cl)cc1)C(=O
    )Nc1ccccc1N1CCCC1=O; CCN(c1ccccc1)[S](=O
    )(=O)c2ccc(Cl)c(c2)C(=O)Nc3ccccc3N4CCCC4
    =O; CCN(c1ccccc1)S(=O)(=O)c2ccc(c(c2)C(=
    O)Nc3ccccc3N4CCCC4=O)Cl    		 2-chloro-5-[ethyl(phenyl)sulfamoyl]-N-[2-(2-oxopyrrolidin-1-yl)phenyl]benzamide
    42205
    XOG    		 7 C10 H14 O2 InChI=1S/C10H14O2/c1-9(6-
    7-11)4-3-5-10(2)8-12/h5-8
    H,3-4H2,1-2H3/b9-6+,10-5+;
    GRHWFPUCRVCMRY-TXFIJWAUSA-N    		 C/C(=C\C=O)/CC/C=C(\C)/C=O; CC(=CC=O)CCC
    =C(C)C=O; CC(CCC=C(C)C=O)=CC=O; O=C[C@H]
    =C(C)CC[C@H]=C(C)C=O; C\C(CC\C=C(/C)C=O)
    =C/C=O    		 (2E,6E)-2,6-dimethylocta-2,6-dienedial;
    8-oxogeranial
    42206
    XOH    		 2 C26 H28 F2 N8 O5 InChI=1S/C26H28F2N8O5/c1-
    15-20(35-41-34-15)14-32-2
    5(37)17-13-31-24-22(17)21
    (3-5-29-24)40-23-18(27)11
    -16(12-19(23)28)33-26(38)
    30-4-2-6-36-7-9-39-10-8-3
    6/h3,5,11-13H,2,4,6-10,14
    H2,1H3,(H,29,31)(H,32,37)
    (H2,30,33,38);
    SENYRIRBXVWYED-UHFFFAOYSA-N    		 Cc1c(non1)CNC(=O)c2c[nH]c3c2c(ccn3)Oc4c(
    cc(cc4F)NC(=O)NCCCN5CCOCC5)F; Cc1nonc1CN
    C(=O)c2c[nH]c3nccc(Oc4c(F)cc(NC(=O)NCCCN
    5CCOCC5)cc4F)c23    		 4-[2,6-bis(fluoranyl)-4-(3-morpholin-4-ylpropylcarbamoylamino)phenoxy]-~{N}-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-1~{H}-pyrrolo[2,3-b]pyridine-3-carboxamide
    42207
    XOI    		 4 C29 H30 Cl F4 N7 O3 InChI=1S/C29H30ClF4N7O3/c
    1-4-21(42)40-5-6-41-17(11
    -40)13-43-26-22-19(36-28(
    38-27(22)41)44-12-16-8-15
    (31)10-39(16)3)9-18(24(26
    )30)25-23(29(32,33)34)14(
    2)7-20(35)37-25/h4,7,9,15
    -17H,1,5-6,8,10-13H2,2-3H
    3,(H2,35,37)/t15-,16+,17+
    /m1/s1;
    PZUIHLNTKXTHSI-IKGGRYGDSA-N    		 Cc1cc(nc(c1C(F)(F)F)c2cc3c4c(c2Cl)OCC5CN
    (CCN5c4nc(n3)OCC6CC(CN6C)F)C(=O)C=C)N; C
    N1C[C@H](F)C[C@H]1COc2nc3cc(c(Cl)c4OC[C@
    @H]5CN(CCN5c(n2)c34)C(=O)C=C)c6nc(N)cc(C
    )c6C(F)(F)F; FC(F)(F)c1c(C)cc(N)nc1c1cc2
    nc(OCC3CC(F)CN3C)nc3N4CCN(CC4COc(c32)c1C
    l)C(=O)C=C; Cc1cc(nc(c1C(F)(F)F)c2cc3c4c
    (c2Cl)OC[C@@H]5CN(CCN5c4nc(n3)OC[C@@H]6C
    [C@H](CN6C)F)C(=O)C=C)N; CN1C[CH](F)C[CH
    ]1COc2nc3cc(c(Cl)c4OC[CH]5CN(CCN5c(n2)c3
    4)C(=O)C=C)c6nc(N)cc(C)c6C(F)(F)F    		 1-[(5M,8aS,13R)-5-[6-amino-4-methyl-3-(trifluoromethyl)pyridin-2-yl]-6-chloro-2-{[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy}-8a,9,11,12-tetrahydropyrazino[2',1':3,4][1,4]oxazepino[5,6,7-de]quinazolin-10(8H)-yl]prop-2-en-1-one
    42208
    XOJ
    ZINC000263620634    		 2 C27 H39 N7 O3 InChI=1S/C27H39N7O3/c1-8-
    34(9-2)12-10-11-28-25-29-
    17-19-15-22(18-13-20(36-6
    )16-21(14-18)37-7)24(30-2
    3(19)31-25)32-26(35)33-27
    (3,4)5/h13-17H,8-12H2,1-7
    H3,(H3,28,29,30,31,32,33,
    35);
    JZVDJULPDILYDY-UHFFFAOYSA-N    		 CCN(CC)CCCNc1ncc2cc(c(NC(=O)NC(C)(C)C)nc
    2n1)c3cc(OC)cc(OC)c3; CCN(CC)CCCNc1ncc2c
    c(c(nc2n1)NC(=O)NC(C)(C)C)c3cc(cc(c3)OC)
    OC    		 1-tert-butyl-3-[2-[3-(diethylamino)propylamino]-6-(3,5-dimethoxyphenyl)pyrido[2,3-d]pyrimidin-7-yl]urea
    42209
    XOK
    ZINC000584905730    		 0 C14 H28 N2 O3 S InChI=1S/C14H28N2O3S/c1-2
    -11(20)7-3-4-9-13(17)16-1
    0-6-5-8-12(15)14(18)19/h1
    1-12,20H,2-10,15H2,1H3,(H
    ,16,17)(H,18,19)/t11-,12-
    /m0/s1;
    BDYMSDKXXDEVFL-RYUDHWBXSA-N    		 CCC(CCCCC(=O)NCCCCC(C(=O)O)N)S; CC[C@H](
    S)CCCCC(=O)NCCCC[C@H](N)C(O)=O; CC[C@@H]
    (CCCCC(=O)NCCCC[C@@H](C(=O)O)N)S; CC[CH]
    (S)CCCCC(=O)NCCCC[CH](N)C(O)=O    		 (2~{S})-2-azanyl-6-[[(6~{S})-6-sulfanyloctanoyl]amino]hexanoic acid
    42210
    XOL    		 1 C21 H20 N6 O S InChI=1S/C21H20N6OS/c28-2
    0(26-21-23-10-13-29-21)15
    -5-3-6-16-18(15)25-19(24-
    16)14-4-1-2-7-17(14)27-11
    -8-22-9-12-27/h1-7,10,13,
    22H,8-9,11-12H2,(H,24,25)
    (H,23,26,28);
    IXJIKFKXRZPAPB-UHFFFAOYSA-N    		 O=C(Nc1sccn1)c2cccc3[nH]c(nc23)c4ccccc4N
    5CCNCC5; c1ccc(c(c1)c2[nH]c3cccc(c3n2)C(
    =O)Nc4nccs4)N5CCNCC5; O=C(Nc1nccs1)c1ccc
    c2[NH]c(nc12)c1ccccc1N1CCNCC1    		 (2M)-2-[2-(piperazin-1-yl)phenyl]-N-(1,3-thiazol-2-yl)-1H-benzimidazole-4-carboxamide
    42211
    XOM
    CHEMBL4873898    		 4 C18 H21 Cl N2 O4 InChI=1S/C18H21ClN2O4/c1-
    11-2-3-12(4-15(11)19)9-24
    -14-7-21(8-14)16(22)13-5-
    18(6-13)10-25-17(23)20-18
    /h2-4,13-14H,5-10H2,1H3,(
    H,20,23)/t13-,18+;
    AKBHYCHPWZPGAH-QGGXVJLZSA-N    		 Cc1ccc(CO[CH]2CN(C2)C(=O)[CH]3C[C]4(COC(
    =O)N4)C3)cc1Cl; c4(COC3CN(C(=O)C2CC1(COC
    (=O)N1)C2)C3)ccc(c(c4)Cl)C; Cc1ccc(cc1Cl
    )COC2CN(C2)C(=O)C3CC4(C3)COC(=O)N4; Cc1c
    cc(CO[C@H]2CN(C2)C(=O)[C@H]3C[C@]4(COC(=
    O)N4)C3)cc1Cl    		 (2s,4R)-2-{3-[(3-chloro-4-methylphenyl)methoxy]azetidine-1-carbonyl}-7-oxa-5-azaspiro[3.4]octan-6-one
    42212
    XON    		 1 C25 H23 F5 N4 O3 InChI=1S/C25H23F5N4O3/c26
    -16-9-14(34-22-33-12-23(1
    3-36-22)4-7-35-8-5-23)10-
    17(27)20(16)37-18-1-6-31-
    21-19(18)15(11-32-21)24(2
    -3-24)25(28,29)30/h1,6,9-
    11H,2-5,7-8,12-13H2,(H,31
    ,32)(H,33,34);
    FXMIIWBGTCDJJQ-UHFFFAOYSA-N    		 Fc1cc(NC2=NCC3(CCOCC3)CO2)cc(F)c1Oc4ccnc
    5[nH]cc(c45)C6(CC6)C(F)(F)F; c1cnc2c(c1O
    c3c(cc(cc3F)NC4=NCC5(CCOCC5)CO4)F)c(c[nH
    ]2)C6(CC6)C(F)(F)F    		 ~{N}-[3,5-bis(fluoranyl)-4-[[3-[1-(trifluoromethyl)cyclopropyl]-1~{H}-pyrrolo[2,3-b]pyridin-4-yl]oxy]phenyl]-2,9-dioxa-4-azaspiro[5.5]undec-3-en-3-amine
    42213
    XOO    		 4 C33 H28 N6 O2 InChI=1S/C33H28N6O2/c34-3
    1-27(7-4-17-36-31)32-38-2
    9-15-14-28(24-5-2-1-3-6-2
    4)37-33(29)39(32)26-12-9-
    23(10-13-26)20-35-18-16-2
    2-8-11-25(21-40)30(41)19-
    22/h1-15,17,19,21,35,41H,
    16,18,20H2,(H2,34,36);
    OMBAVJOHMDVMKX-UHFFFAOYSA-N    		 c1ccc(cc1)c2ccc3c(n2)n(c(n3)c4cccnc4N)c5
    ccc(cc5)CNCCc6ccc(c(c6)O)C=O; Nc1ncccc1c
    2nc3ccc(nc3n2c4ccc(CNCCc5ccc(C=O)c(O)c5)
    cc4)c6ccccc6; O=Cc1ccc(cc1O)CCNCc1ccc(cc
    1)n1c2nc(ccc2nc1c1cccnc1N)c1ccccc1    		 4-{2-[({4-[(2P)-2-(2-aminopyridin-3-yl)-5-phenyl-3H-imidazo[4,5-b]pyridin-3-yl]phenyl}methyl)amino]ethyl}-2-hydroxybenzaldehyde
    42214
    XOP
    ZINC000263620378    		 3 C14 H20 N O3 P InChI=1S/C14H20NO3P/c1-15
    -11-7-8-12(15)10-13(9-11)
    18-19(16,17)14-5-3-2-4-6-
    14/h2-6,11-13H,7-10H2,1H3
    ,(H,16,17)/t11-,12+,13+;
    DUXLOXDDMDLSLH-ITGUQSILSA-N    		 CN1C2CCC1CC(C2)OP(=O)(c3ccccc3)O; OP(OC2
    CC1N(C)C(CC1)C2)c3ccccc3; CN1[CH]2CC[CH]
    1CC(C2)O[P](O)(=O)c3ccccc3; CN1[C@@H]2CC
    [C@H]1CC(C2)O[P](O)(=O)c3ccccc3; CN1[C@@
    H]2CC[C@H]1CC(C2)O[P@@](=O)(c3ccccc3)O    		 8-METHYL-8-AZABICYCLO[3.2.1]OCTAN-3-YL PHENYLPHOSPHONATE
    42215
    XOQ    		 1 C23 H29 N5 O InChI=1S/C23H29N5O/c1-17-
    21(18(2)27(3)26-17)9-15-2
    9-22-8-5-10-25-23(22)19-6
    -4-7-20(16-19)28-13-11-24
    -12-14-28/h4-8,10,16,24H,
    9,11-15H2,1-3H3;
    HIQVQPNQADMTSU-UHFFFAOYSA-N    		 Cc1c(c(n(n1)C)C)CCOc2cccnc2c3cccc(c3)N4C
    CNCC4; Cc1nn(C)c(C)c1CCOc1cccnc1c1cccc(c
    1)N1CCNCC1; Cn1nc(C)c(CCOc2cccnc2c3cccc(
    c3)N4CCNCC4)c1C    		 1-[(3M)-3-{3-[2-(1,3,5-trimethyl-1H-pyrazol-4-yl)ethoxy]pyridin-2-yl}phenyl]piperazine
    42216
    XOR    		 2 C19 H14 F6 N4 O3 InChI=1S/C19H14F6N4O3/c20
    -11-3-9(29-17-28-6-18(22,
    7-30)8-31-17)4-12(21)15(1
    1)32-13-1-2-26-16-14(13)1
    0(5-27-16)19(23,24)25/h1-
    5,30H,6-8H2,(H,26,27)(H,2
    8,29)/t18-/m1/s1;
    PYDVLJUXRPAWOU-GOSISDBHSA-N    		 c1cnc2c(c1Oc3c(cc(cc3F)NC4=NCC(CO4)(CO)F
    )F)c(c[nH]2)C(F)(F)F; c1cnc2c(c1Oc3c(cc(
    cc3F)NC4=NC[C@](CO4)(CO)F)F)c(c[nH]2)C(F
    )(F)F; OC[C@@]1(F)COC(=NC1)Nc2cc(F)c(Oc3
    ccnc4[nH]cc(c34)C(F)(F)F)c(F)c2; OC[C]1(
    F)COC(=NC1)Nc2cc(F)c(Oc3ccnc4[nH]cc(c34)
    C(F)(F)F)c(F)c2    		 [(5~{R})-2-[[3,5-bis(fluoranyl)-4-[[3-(trifluoromethyl)-1~{H}-pyrrolo[2,3-b]pyridin-4-yl]oxy]phenyl]amino]-5-fluoranyl-4,6-dihydro-1,3-oxazin-5-yl]methanol
    42217
    XOS
    CHEMBL4060726    		 2 C15 H12 O3 InChI=1S/C15H12O3/c16-14-
    8-6-11(7-9-14)4-5-12-2-1-
    3-13(10-12)15(17)18/h1-10
    ,16H,(H,17,18)/b5-4+;
    KNXROYFVTYZPCH-SNAWJCMRSA-N    		 c1c(C(O)=O)cc(cc1)[C@H]=[C@H]c2ccc(cc2)O
    ; OC(=O)c1cccc(C=Cc2ccc(O)cc2)c1; OC(=O)
    c1cccc(/C=C/c2ccc(O)cc2)c1; c1cc(cc(c1)C
    (=O)O)C=Cc2ccc(cc2)O; c1cc(cc(c1)C(=O)O)
    /C=C/c2ccc(cc2)O    		 3-[(E)-2-(4-hydroxyphenyl)ethenyl]benzoic acid
    42218
    XOU
    CHEMBL5077486    		 2 C32 H30 N2 O4 S InChI=1S/C32H30N2O4S/c1-2
    3-12-14-24(15-13-23)20-34
    (30(35)28-18-16-27(17-19-
    28)26-10-6-3-7-11-26)32(3
    8)33-29(31(36)37)22-39-21
    -25-8-4-2-5-9-25/h2-19,29
    H,20-22H2,1H3,(H,33,38)(H
    ,36,37)/t29-/m0/s1;
    DCCZUUDOXXRWAG-LJAQVGFWSA-N    		 Cc1ccc(cc1)CN(C(=O)c2ccc(cc2)c3ccccc3)C(
    =O)N[C@@H](CSCc4ccccc4)C(=O)O; N(C(NC(CS
    Cc1ccccc1)C(O)=O)=O)(Cc2ccc(C)cc2)C(=O)c
    4ccc(c3ccccc3)cc4; Cc1ccc(CN(C(=O)N[C@@H
    ](CSCc2ccccc2)C(O)=O)C(=O)c3ccc(cc3)c4cc
    ccc4)cc1; Cc1ccc(cc1)CN(C(=O)c2ccc(cc2)c
    3ccccc3)C(=O)NC(CSCc4ccccc4)C(=O)O; Cc1c
    cc(CN(C(=O)N[CH](CSCc2ccccc2)C(O)=O)C(=O
    )c3ccc(cc3)c4ccccc4)cc1    		 (2R)-3-(Benzylsulfanyl)-2-({[(4-methylphenyl)methyl] [(4 phenylphenyl)carbonyl] carbamoyl}amino) propanoic acid
    42219
    XOV
    CHEMBL4870918    		 2 C19 H22 Cl F N2 O4 InChI=1S/C19H22ClFN2O4/c2
    0-15-7-14(21)1-2-16(15)26
    -10-12-3-5-23(6-4-12)17(2
    4)13-8-19(9-13)11-27-18(2
    5)22-19/h1-2,7,12-13H,3-6
    ,8-11H2,(H,22,25)/t13-,19
    +;
    ZXSYTHGPTJFVMM-XVDXERDNSA-N    		 c1cc(c(cc1F)Cl)OCC2CCN(CC2)C(=O)C3CC4(C3
    )COC(=O)N4; c1(ccc(cc1Cl)F)OCC4CCN(C(C3C
    C2(COC(=O)N2)C3)=O)CC4; Fc1ccc(OC[C@H]2C
    CN(CC2)C(=O)[C@H]3C[C@]4(COC(=O)N4)C3)c(
    Cl)c1; Fc1ccc(OC[CH]2CCN(CC2)C(=O)[CH]3C
    [C]4(COC(=O)N4)C3)c(Cl)c1    		 (2s,4R)-2-{4-[(2-chloro-4-fluorophenoxy)methyl]piperidine-1-carbonyl}-7-oxa-5-azaspiro[3.4]octan-6-one
    42220
    XOW    		 3 C15 H13 F N4 O InChI=1S/C15H13FN4O/c16-1
    1-4-3-10(13(21)8-11)9-20-
    15-12(2-1-5-17-15)14-18-6
    -7-19-14/h1-8,21H,9H2,(H,
    17,20)(H,18,19);
    MFPPUJHTLAJSCS-UHFFFAOYSA-N    		 Oc1cc(F)ccc1CNc2ncccc2c3[nH]ccn3; c1cc(c
    (nc1)NCc2ccc(cc2O)F)c3[nH]ccn3; Fc1ccc(C
    Nc2ncccc2c2ncc[NH]2)c(O)c1    		 5-fluoro-2-({[(3M)-3-(1H-imidazol-2-yl)pyridin-2-yl]amino}methyl)phenol
    42221
    XOY
    CHEMBL5085156    		 2 C42 H40 Cl N3 O4 S InChI=1S/C42H40ClN3O4S/c1
    -29-11-13-30(14-12-29)24-
    46(42(50)44-39(41(48)49)2
    8-51-27-31-7-3-2-4-8-31)4
    0(47)34-15-16-35-25-45(22
    -21-33(35)23-34)26-36-9-5
    -6-10-38(36)32-17-19-37(4
    3)20-18-32/h2-20,23,39H,2
    1-22,24-28H2,1H3,(H,44,50
    )(H,48,49)/t39-/m0/s1;
    OFVMPKFGKDQYKS-KDXMTYKHSA-N    		 c1cc(ccc1c2c(cccc2)CN3CCc4c(C3)ccc(c4)C(
    N(Cc5ccc(cc5)C)C(=O)NC(C(O)=O)CSCc6ccccc
    6)=O)Cl; Cc1ccc(cc1)CN(C(=O)c2ccc3c(c2)C
    CN(C3)Cc4ccccc4c5ccc(cc5)Cl)C(=O)N[C@@H]
    (CSCc6ccccc6)C(=O)O; Cc1ccc(CN(C(=O)N[CH
    ](CSCc2ccccc2)C(O)=O)C(=O)c3ccc4CN(CCc4c
    3)Cc5ccccc5c6ccc(Cl)cc6)cc1; Cc1ccc(CN(C
    (=O)N[C@@H](CSCc2ccccc2)C(O)=O)C(=O)c3cc
    c4CN(CCc4c3)Cc5ccccc5c6ccc(Cl)cc6)cc1; C
    c1ccc(cc1)CN(C(=O)c2ccc3c(c2)CCN(C3)Cc4c
    cccc4c5ccc(cc5)Cl)C(=O)NC(CSCc6ccccc6)C(
    =O)O    		 (R)-3-(Benzylthio)-2-(3-(2-((4'-chloro-[1,1'-biphenyl]-2-yl)methyl)-1,2,3,4-tetrahydroisoquinoline-6-carbonyl)-3-(4-methylbenzyl)ureido)propanoic acid
    42222
    XOZ    		 2 C20 H17 F2 N5 O3 S InChI=1S/C20H17F2N5O3S/c1
    -29-5-4-25-20(28)27-11-6-
    13(21)18(14(22)7-11)30-15
    -2-3-24-19-17(15)12(8-26-
    19)16-9-23-10-31-16/h2-3,
    6-10H,4-5H2,1H3,(H,24,26)
    (H2,25,27,28);
    GESKELIKUUWDIY-UHFFFAOYSA-N    		 COCCNC(=O)Nc1cc(c(c(c1)F)Oc2ccnc3c2c(c[n
    H]3)c4cncs4)F; COCCNC(=O)Nc1cc(F)c(Oc2cc
    nc3[nH]cc(c4scnc4)c23)c(F)c1    		 1-[3,5-bis(fluoranyl)-4-[[3-(1,3-thiazol-5-yl)-1~{H}-pyrrolo[2,3-b]pyridin-4-yl]oxy]phenyl]-3-(2-methoxyethyl)urea
    42223
    XP0
    CHEMBL3318495
    ZINC000222800142    		 4 C18 H17 N5 InChI=1S/C18H17N5/c19-18-
    21-16-15(17(22-18)23-10-4
    -5-11-23)14(12-20-16)9-8-
    13-6-2-1-3-7-13/h1-3,6-7,
    12H,4-5,10-11H2,(H3,19,20
    ,21,22);
    PFDYIZWUJSPGHR-UHFFFAOYSA-N    		 n2c(nc(c3c(C#Cc1ccccc1)cnc23)N4CCCC4)N;
    c1ccc(cc1)C#Cc2c[nH]c3c2c(nc(n3)N)N4CCCC
    4; Nc1nc2[nH]cc(C#Cc3ccccc3)c2c(n1)N4CCC
    C4    		 5-(phenylethynyl)-4-(pyrrolidin-1-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-amine
    42224
    XP1
    CHEMBL112322
    DB08748
    ZINC000000388582    		 2 C9 H11 N O2 InChI=1S/C9H11NO2/c1-10(2
    )8-5-3-7(4-6-8)9(11)12/h3
    -6H,1-2H3,(H,11,12);
    YDIYEOMDOWUDTJ-UHFFFAOYSA-N    		 CN(C)c1ccc(cc1)C(=O)O; CN(C)c1ccc(cc1)C(
    O)=O; O=C(O)c1ccc(N(C)C)cc1    		 4-(DIMETHYLAMINO)BENZOIC ACID
    42225
    XP2    		 6 C51 H93 O24 P InChI=1S/C51H93O24P/c1-4-
    7-10-13-15-17-20-22-25-35
    (53)67-29-32(70-37(55)27-
    24-19-12-9-6-3)30-69-76(6
    5,66)75-49-47(73-50-45(63
    )40(58)38(56)33(28-52)71-
    50)43(61)42(60)44(62)48(4
    9)74-51-46(64)41(59)39(57
    )34(72-51)31-68-36(54)26-
    23-21-18-16-14-11-8-5-2/h
    32-34,38-52,56-64H,4-31H2
    ,1-3H3,(H,65,66)/t32-,33-
    ,34-,38-,39-,40+,41+,42-,
    43-,44+,45+,46+,47-,48+,4
    9+,50-,51+/m1/s1;
    QGXVEMBXLAEQBM-PUGXMYIYSA-N    		 CCCCCCCCCCC(=O)OC[CH](CO[P](O)(=O)O[CH]1
    [CH](O[CH]2O[CH](CO)[CH](O)[CH](O)[CH]2O
    )[CH](O)[CH](O)[CH](O)[CH]1O[CH]3O[CH](C
    OC(=O)CCCCCCCCCC)[CH](O)[CH](O)[CH]3O)OC
    (=O)CCCCCCC; CCCCCCCCCCC(=O)OCC1C(C(C(C(
    O1)OC2C(C(C(C(C2OP(=O)(O)OCC(COC(=O)CCCC
    CCCCCC)OC(=O)CCCCCCC)OC3C(C(C(C(O3)CO)O)
    O)O)O)O)O)O)O)O; CCCCCCCCCCC(=O)OC[C@@H]
    1[C@H]([C@@H]([C@@H](C(O1)O[C@H]2[C@H]([
    C@@H]([C@H]([C@H]([C@@H]2OP(=O)(O)OC[C@@
    H](COC(=O)CCCCCCCCCC)OC(=O)CCCCCCC)O[C@@
    H]3[C@H]([C@H](C([C@H](O3)CO)O)O)O)O)O)O
    )O)O)O; CCCCCCCCCCC(=O)OCC(OC(=O)CCCCCCC
    )COP(=O)(O)OC1C(OC2OC(COC(=O)CCCCCCCCCC)
    C(O)C(O)C2O)C(O)C(O)C(O)C1OC1OC(CO)C(O)C
    (O)C1O; CCCCCCCCCCC(=O)OC[C@H](CO[P](O)(
    =O)O[C@H]1[C@H](O[C@H]2O[C@H](CO)[C@@H](
    O)[C@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@H
    ](O)[C@@H]1O[C@@H]3O[C@H](COC(=O)CCCCCCC
    CCC)[C@@H](O)[C@H](O)[C@@H]3O)OC(=O)CCCC
    CCC    		 (2R)-3-{[(R)-hydroxy({(1S,2R,3R,4R,5S,6S)-3,4,5-trihydroxy-2-(alpha-D-mannopyranosyloxy)-6-[(6-O-undecanoyl-beta-D-mannopyranosyl)oxy]cyclohexyl}oxy)phosphoryl]oxy}-2-(octanoyloxy)propyl undecanoate
    42226
    XP3    		 12 C16 H26 O3 InChI=1S/C16H26O3/c1-2-3-
    4-5-6-7-8-9-13-10-14(18)1
    1-16(19)15(13)12-17/h6-7,
    14,17-18H,2-5,8-12H2,1H3;
    UIYPBPASYFNZQB-UHFFFAOYSA-N    		 CCCCCC=CCCC1=C(CO)C(=O)C[CH](O)C1; CCCCC
    /C=C/CCC1=C(CO)C(=O)C[C@H](O)C1; CCCCC/C
    =C/CCC1=C(C(=O)C[C@@H](C1)O)CO; CCCCCC=C
    CCC1=C(C(=O)CC(C1)O)CO    		 (5~{R})-2-(hydroxymethyl)-3-[(~{E})-non-3-enyl]-5-oxidanyl-cyclohex-2-en-1-one
    42227
    XP4    		 0 C31 H60 O8 P InChI=1S/C31H61O8P/c1-3-5
    -7-9-11-13-15-17-19-21-23
    -25-30(32)37-27-29(28-38-
    40(34,35)36)39-31(33)26-2
    4-22-20-18-16-14-12-10-8-
    6-4-2/h29H,3-28H2,1-2H3,(
    H2,34,35,36)/p-1/t29-/m1/
    s1;
    OZSITQMWYBNPMW-GDLZYMKVSA-M    		 CCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)[O-])OC(
    =O)CCCCCCCCCCCCC; CCCCCCCCCCCCCC(=O)OC[C
    @H](CO[P@@](=O)(O)[O-])OC(=O)CCCCCCCCCCC
    CC; CCCCCCCCCCCCCC(=O)OC[C@H](CO[P](O)([
    O-])=O)OC(=O)CCCCCCCCCCCCC; CCCCCCCCCCCC
    CC(=O)OC[CH](CO[P](O)([O-])=O)OC(=O)CCCC
    CCCCCCCCC; O=P([O-])(O)OCC(OC(=O)CCCCCCC
    CCCCCC)COC(=O)CCCCCCCCCCCCC    		 1,2-DIMYRISTOYL-SN-GLYCERO-3-PHOSPHATE
    42228
    XP5
    ZINC000013544783    		 14 C22 H45 N O8 P InChI=1S/C22H44NO8P/c1-6-
    8-10-12-14-21(24)28-18-20
    (31-22(25)15-13-11-9-7-2)
    19-30-32(26,27)29-17-16-2
    3(3,4)5/h20H,6-19H2,1-5H3
    /p+1/t20-/m1/s1;
    RBFSPQDASPEAID-HXUWFJFHSA-O    		 CCCCCCC(=O)OCC(COP(=O)(O)OCC[N+](C)(C)C)
    OC(=O)CCCCCC; CCCCCCC(=O)OC[CH](CO[P](O)
    (=O)OCC[N+](C)(C)C)OC(=O)CCCCCC; O=C(OCC
    (OC(=O)CCCCCC)COP(=O)(OCC[N+](C)(C)C)O)C
    CCCCC; CCCCCCC(=O)OC[C@H](CO[P@@](=O)(O)
    OCC[N+](C)(C)C)OC(=O)CCCCCC; CCCCCCC(=O)
    OC[C@H](CO[P@](O)(=O)OCC[N+](C)(C)C)OC(=
    O)CCCCCC    		 (4S,7R)-7-(heptanoyloxy)-4-hydroxy-N,N,N-trimethyl-10-oxo-3,5,9-trioxa-4-phosphahexadecan-1-aminium 4-oxide
    42229
    XP6    		 4 C10 H13 N2 O4 P InChI=1S/C10H13N2O4P/c11-
    5-4-7-6-12-8-2-1-3-9(10(7
    )8)16-17(13,14)15/h1-3,6,
    12H,4-5,11H2,(H2,13,14,15
    );
    IKQGYCWFBVEAKF-UHFFFAOYSA-N    		 c1cc2c(c(c1)OP(=O)(O)O)c(c[nH]2)CCN; NCC
    c1c[nH]c2cccc(O[P](O)(O)=O)c12    		 Norbaeocystin;
    [3-(2-azanylethyl)-1~{H}-indol-4-yl] dihydrogen phosphate
    42230
    XP7
    CHEMBL4867695    		 2 C19 H24 Cl F N2 O3 InChI=1S/C19H24ClFN2O3/c2
    0-16-11-14(21)1-4-17(16)2
    6-12-13-7-9-23(10-8-13)19
    (25)6-3-15-2-5-18(24)22-1
    5/h1,4,11,13,15H,2-3,5-10
    ,12H2,(H,22,24)/t15-/m0/s
    1;
    AKWBGFHQJGRBNZ-HNNXBMFYSA-N    		 c1cc(c(cc1F)Cl)OCC2CCN(CC2)C(=O)CC[C@@H]
    3CCC(=O)N3; Fc1ccc(OCC2CCN(CC2)C(=O)CC[C
    H]3CCC(=O)N3)c(Cl)c1; c1cc(c(cc1F)Cl)OCC
    2CCN(CC2)C(=O)CCC3CCC(=O)N3; Fc1ccc(OCC2
    CCN(CC2)C(=O)CC[C@@H]3CCC(=O)N3)c(Cl)c1;
    c3(OCC2CCN(C(=O)CCC1CCC(N1)=O)CC2)c(Cl)
    cc(cc3)F    		 (5S)-5-(3-{4-[(2-chloro-4-fluorophenoxy)methyl]piperidin-1-yl}-3-oxopropyl)pyrrolidin-2-one
    42231
    XP8
    ZINC000058649916    		 6 C12 H24 N O7 P S InChI=1S/C12H24NO7PS/c1-9
    (20-21(17,18)19)11(12(15)
    16)13-10(14)7-5-3-2-4-6-8
    -22/h9,11,22H,2-8H2,1H3,(
    H,13,14)(H,15,16)(H2,17,1
    8,19)/t9-,11+/m1/s1;
    WKMFNKCCBNAWBN-KOLCDFICSA-N    		 C[C@H]([C@@H](C(=O)O)NC(=O)CCCCCCCS)OP(=
    O)(O)O; C[CH](O[P](O)(O)=O)[CH](NC(=O)CC
    CCCCCS)C(O)=O; O=C(O)C(NC(=O)CCCCCCCS)C(
    OP(=O)(O)O)C; CC(C(C(=O)O)NC(=O)CCCCCCCS
    )OP(=O)(O)O; C[C@@H](O[P](O)(O)=O)[C@H](
    NC(=O)CCCCCCCS)C(O)=O    		 O-phosphono-N-(8-sulfanyloctanoyl)-L-threonine
    42232
    XP9
    ZINC000058650838    		 6 C13 H26 N O7 P S InChI=1S/C13H26NO7PS/c1-1
    0(21-22(18,19)20)12(13(16
    )17)14-11(15)8-6-4-2-3-5-
    7-9-23/h10,12,23H,2-9H2,1
    H3,(H,14,15)(H,16,17)(H2,
    18,19,20)/t10-,12+/m1/s1;
    WUTPSGIFCCYDED-PWSUYJOCSA-N    		 C[CH](O[P](O)(O)=O)[CH](NC(=O)CCCCCCCCS)
    C(O)=O; C[C@H]([C@@H](C(=O)O)NC(=O)CCCCC
    CCCS)OP(=O)(O)O; O=C(O)C(NC(=O)CCCCCCCCS
    )C(OP(=O)(O)O)C; C[C@@H](O[P](O)(O)=O)[C
    @H](NC(=O)CCCCCCCCS)C(O)=O; CC(C(C(=O)O)
    NC(=O)CCCCCCCCS)OP(=O)(O)O    		 O-phosphono-N-(9-sulfanylnonanoyl)-L-threonine
    42233
    XPA    		 0 C23 H44 O8 P InChI=1S/C23H45O8P/c1-3-5
    -7-9-11-13-15-17-22(24)29
    -19-21(20-30-32(26,27)28)
    31-23(25)18-16-14-12-10-8
    -6-4-2/h21H,3-20H2,1-2H3,
    (H2,26,27,28)/p-1/t21-/m1
    /s1;
    PHQFPHNJHDEXLJ-OAQYLSRUSA-M    		 CCCCCCCCCC(=O)OC[C@H](CO[P@@](=O)(O)[O-]
    )OC(=O)CCCCCCCCC; CCCCCCCCCC(=O)OC[C@H](
    CO[P](O)([O-])=O)OC(=O)CCCCCCCCC; O=P([O
    -])(O)OCC(OC(=O)CCCCCCCCC)COC(=O)CCCCCCC
    CC; CCCCCCCCCC(=O)OC[CH](CO[P](O)([O-])=
    O)OC(=O)CCCCCCCCC; CCCCCCCCCC(=O)OCC(COP
    (=O)(O)[O-])OC(=O)CCCCCCCCC    		 1,2-DIDECANOYL-SN-GLYCERO-3-PHOSPHATE
    42234
    XPB
    ZINC000098209614    		 0 C19 H23 N6 O8 P InChI=1S/C19H23N6O8P/c20-
    19-23-17-16(18(24-19)31-6
    -2-4-12(26)11-3-1-5-21-8-
    11)22-10-25(17)15-7-13(27
    )14(33-15)9-32-34(28,29)3
    0/h1,3,5,8,10,13-15,27H,2
    ,4,6-7,9H2,(H2,20,23,24)(
    H2,28,29,30)/t13-,14+,15+
    /m0/s1;
    YYZAHCOFAHEYAN-RRFJBIMHSA-N    		 c1cc(cnc1)C(=O)CCCOc2c3c(nc(n2)N)n(cn3)C
    4CC(C(O4)COP(=O)(O)O)O; O=P(O)(O)OCC4OC(
    n3cnc2c3nc(nc2OCCCC(=O)c1cccnc1)N)CC4O;
    Nc1nc(OCCCC(=O)c2cccnc2)c3ncn([C@H]4C[C@
    H](O)[C@@H](CO[P](O)(O)=O)O4)c3n1; c1cc(
    cnc1)C(=O)CCCOc2c3c(nc(n2)N)n(cn3)[C@H]4
    C[C@@H]([C@H](O4)COP(=O)(O)O)O; Nc1nc(OC
    CCC(=O)c2cccnc2)c3ncn([CH]4C[CH](O)[CH](
    CO[P](O)(O)=O)O4)c3n1    		 O6-[4-oxo-4-(3-pyridyl)butyl]-2'-deoxyguanosine-5'-monophosphate
    42235
    XPC
    ZINC000026895006    		 0 C5 H10 N2 O2 InChI=1S/C5H10N2O2/c6-4-2
    -7-1-3(4)5(8)9/h3-4,7H,1-
    2,6H2,(H,8,9)/t3-,4-/m0/s
    1;
    RMNHPXDNGOBDOT-IMJSIDKUSA-N    		 C1C(C(CN1)N)C(=O)O; N[CH]1CNC[CH]1C(O)=O
    ; C1[C@@H]([C@H](CN1)N)C(=O)O; N[C@H]1CN
    C[C@@H]1C(O)=O; O=C(O)C1CNCC1N    		 (3S,4R)-4-aminopyrrolidine-3-carboxylic acid;
    (3R,4S)-3-Aminopyrrolidine-4-carboxylic acid
    42236
    XPD
    CHEMBL4870749    		 1 C21 H20 Cl F N2 O4 InChI=1S/C21H20ClFN2O4/c2
    2-16-10-15(23)2-4-18(16)2
    8-11-13-5-7-25(8-6-13)21(
    27)14-1-3-19-17(9-14)24-2
    0(26)12-29-19/h1-4,9-10,1
    3H,5-8,11-12H2,(H,24,26);
    UUUUFICXTVCJQV-UHFFFAOYSA-N    		 c4cc(OCC3CCN(C(c2cc1NC(=O)COc1cc2)=O)CC3
    )c(cc4F)Cl; Fc1ccc(OCC2CCN(CC2)C(=O)c3cc
    c4OCC(=O)Nc4c3)c(Cl)c1; c1cc2c(cc1C(=O)N
    3CCC(CC3)COc4ccc(cc4Cl)F)NC(=O)CO2    		 6-{4-[(2-chloro-4-fluorophenoxy)methyl]piperidine-1-carbonyl}-2H-1,4-benzoxazin-3(4H)-one
    42237
    XPE
    ZINC000012501520    		 0 C20 H42 O11 InChI=1S/C20H42O11/c21-1-
    3-23-5-7-25-9-11-27-13-15
    -29-17-19-31-20-18-30-16-
    14-28-12-10-26-8-6-24-4-2
    -22/h21-22H,1-20H2;
    DTPCFIHYWYONMD-UHFFFAOYSA-N    		 C(COCCOCCOCCOCCOCCOCCOCCOCCOCCO)O; OCCOC
    COCCOCCOCCOCCOCCOCCOCCOCCO; O(CCOCCOCCO)
    CCOCCOCCOCCOCCOCCOCCO    		 3,6,9,12,15,18,21,24,27-NONAOXANONACOSANE-1,29-DIOL;
    DECAETHYLENE GLYCOL
    42238
    XPF
    CHEMBL5095022
    DB11843
    ZINC000072316201    		 3 C18 H20 N2 O4 S2 InChI=1S/C18H20N2O4S2/c1-
    12(2)26(21,22)20-16-10-23
    -11-17(16)24-14-5-3-13(4-
    6-14)18-8-7-15(9-19)25-18
    /h3-8,12,16-17,20H,10-11H
    2,1-2H3/t16-,17+/m0/s1;
    TTYKUKSFWHEBLI-DLBZAZTESA-N    		 CC(C)S(=O)(=O)NC1COCC1Oc2ccc(cc2)c3ccc(s
    3)C#N; CC(C)[S](=O)(=O)N[C@H]1COC[C@H]1O
    c2ccc(cc2)c3sc(cc3)C#N; O=S(=O)(NC3COCC3
    Oc2ccc(c1sc(C#N)cc1)cc2)C(C)C; CC(C)S(=O
    )(=O)N[C@H]1COC[C@H]1Oc2ccc(cc2)c3ccc(s3
    )C#N; CC(C)[S](=O)(=O)N[CH]1COC[CH]1Oc2c
    cc(cc2)c3sc(cc3)C#N    		 N-{(3S,4S)-4-[4-(5-cyanothiophen-2-yl)phenoxy]tetrahydrofuran-3-yl}propane-2-sulfonamide
    42239
    XPG
    CHEMBL495
    DB00770
    ZINC000003813088    		 4 C20 H34 O5 InChI=1S/C20H34O5/c1-2-3-
    6-9-15(21)12-13-17-16(18(
    22)14-19(17)23)10-7-4-5-8
    -11-20(24)25/h12-13,15-17
    ,19,21,23H,2-11,14H2,1H3,
    (H,24,25)/b13-12+/t15-,16
    +,17+,19+/m0/s1;
    GMVPRGQOIOIIMI-DWKJAMRDSA-N    		 O=C(O)CCCCCCC1C(=O)CC(O)C1/C=C/C(O)CCCCC
    ; CCCCCC(C=CC1C(CC(=O)C1CCCCCCC(=O)O)O)O
    ; CCCCC[C@@H](/C=C/[C@H]1[C@@H](CC(=O)[C
    @@H]1CCCCCCC(=O)O)O)O; CCCCC[C@H](O)\C=C
    \[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(O)=O
    ; CCCCC[CH](O)C=C[CH]1[CH](O)CC(=O)[CH]1
    CCCCCCC(O)=O    		 7-[(1R,3R)-3-hydroxy-2-[(1E,3S)-3-hydroxyoct-1-en-1-yl]-5-oxocyclopentyl]heptanoic acid;
    Prostaglandin E1
    42240
    XPH
    CHEMBL289264
    ZINC000001656226    		 0 C8 H12 N O3 P InChI=1S/C8H12NO3P/c9-8(1
    3(10,11)12)6-7-4-2-1-3-5-
    7/h1-5,8H,6,9H2,(H2,10,11
    ,12)/t8-/m0/s1;
    FQCNOURLMNHAQN-QMMMGPOBSA-N    		 c1ccc(cc1)CC(N)P(=O)(O)O; c1ccc(cc1)C[C@
    @H](N)P(=O)(O)O; N[CH](Cc1ccccc1)[P](O)(
    O)=O; N[C@H](Cc1ccccc1)[P](O)(O)=O; O=P(
    O)(O)C(N)Cc1ccccc1    		 [(1S)-1-amino-2-phenylethyl]phosphonic acid
    42241
    XPJ
    CHEMBL1435334
    ZINC000003831028    		 1 C7 H17 N O5 InChI=1S/C7H17NO5/c1-8-2-
    4(10)6(12)7(13)5(11)3-9/h
    4-13H,2-3H2,1H3/t4-,5+,6-
    ,7+/m0/s1;
    MBBZMMPHUWSWHV-BNHYGAARSA-N    		 CNC[C@H](O)[C@H](O)[C@H](O)[C@H](O)CO; C
    NC[CH](O)[CH](O)[CH](O)[CH](O)CO; CNC[C@
    @H]([C@@H]([C@@H]([C@@H](CO)O)O)O)O; CNC
    C(C(C(C(CO)O)O)O)O; C(C(O)CO)(C(C(CNC)O)
    O)O    		 1-deoxy-1-(methylamino)-D-allitol;
    N-Methyl-D-glucamine
    42242
    XPK    		 6 C23 H35 N O2 InChI=1S/C23H35NO2/c1-15(
    24-4)19-7-8-20-18-6-5-16-
    13-17(26-14-25)9-11-22(16
    ,2)21(18)10-12-23(19,20)3
    /h14-21H,5-13H2,1-3H3/t15
    -,16+,17+,18+,19+,20-,21+
    ,22+,23-/m1/s1;
    YWSGHBLCVWYPMV-GNHYYDODSA-N    		 C[CH]([N+]#[C-])[CH]1CC[CH]2[CH]3CC[CH]4
    C[CH](CC[C]4(C)[CH]3CC[C]12C)OC=O; C[C@H
    ]([C@@H]1CC[C@H]2[C@@]1(CC[C@H]3[C@H]2CC
    [C@@H]4[C@@]3(CC[C@@H](C4)OC=O)C)C)[N+]#
    [C-]; C[C@@H]([N+]#[C-])[C@@H]1CC[C@@H]2
    [C@@H]3CC[C@H]4C[C@H](CC[C@]4(C)[C@H]3CC
    [C@]12C)OC=O; CC(C1CCC2C1(CCC3C2CCC4C3(C
    CC(C4)OC=O)C)C)[N+]#[C-]; [C-]#[N+]C(C)C
    1CCC2C3CCC4CC(CCC4(C)C3CCC12C)OC=O    		 [(1~{R})-1-[(3~{S},5~{S},8~{R},9~{S},10~{S},13~{S},17~{R})-3-methanoyloxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,13,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl]ethyl]-methylidyne-azanium
    42243
    XPL
    ZINC000098209615    		 0 C12 H24 N4 O3 InChI=1S/C12H24N4O3/c1-7-
    6-9(14)16-10(7)11(17)15-5
    -3-2-4-8(13)12(18)19/h7-1
    0,16H,2-6,13-14H2,1H3,(H,
    15,17)(H,18,19)/t7-,8+,9-
    ,10-/m1/s1;
    BUXWWMHLAXRADI-UTINFBMNSA-N    		 CC1CC(NC1C(=O)NCCCCC(C(=O)O)N)N; C[CH]1C
    [CH](N)N[CH]1C(=O)NCCCC[CH](N)C(O)=O; C[
    C@@H]1C[C@@H](N[C@H]1C(=O)NCCCC[C@@H](C(
    =O)O)N)N; C[C@@H]1C[C@H](N)N[C@H]1C(=O)N
    CCCC[C@H](N)C(O)=O; O=C(NCCCCC(C(=O)O)N)
    C1NC(N)CC1C    		 N~6~-[(3R,5R)-5-amino-3-methyl-D-prolyl]-L-lysine;
    4-amino reduced pyrrolysine
    42244
    XPM
    ZINC000059439059    		 2 C17 H32 O4 InChI=1S/C17H32O4/c1-2-3-
    4-5-6-7-8-9-10-11-12-13-1
    4-15(16(18)19)17(20)21/h1
    5H,2-14H2,1H3,(H,18,19)(H
    ,20,21);
    SMTKGALBDOEZCA-UHFFFAOYSA-N    		 O=C(O)C(C(=O)O)CCCCCCCCCCCCCC; CCCCCCCCC
    CCCCCC(C(=O)O)C(=O)O; CCCCCCCCCCCCCCC(C(
    O)=O)C(O)=O    		 tetradecylpropanedioic acid
    42245
    XPN    		 2 C11 H15 N2 O4 P InChI=1S/C11H15N2O4P/c1-1
    2-6-5-8-7-13-9-3-2-4-10(1
    1(8)9)17-18(14,15)16/h2-4
    ,7,12-13H,5-6H2,1H3,(H2,1
    4,15,16);
    WTPBXXCVZZZXKR-UHFFFAOYSA-N    		 CNCCc1c[nH]c2cccc(O[P](O)(O)=O)c12; CNCC
    c1c[nH]c2c1c(ccc2)OP(=O)(O)O    		 Baeocystin;
    [3-[2-(methylamino)ethyl]-1~{H}-indol-4-yl] dihydrogen phosphate
    42246
    XPO    		 6 C H3 O5 P InChI=1S/CH3O5P/c2-1-6-7(
    3,4)5/h1H,(H2,3,4,5);
    TVISEJUYYBUVNV-UHFFFAOYSA-N    		 C(=O)OP(=O)(O)O; O[P](O)(=O)OC=O formyl phosphate
    42247
    XPP    		 0 C31 H41 N11 O6 ;
    		 Cn1ccnc1C(=O)Nc2cc(n(c2)C)C(=O)Nc3cn(c(c
    3O)C(=O)Nc4cc(n(c4)C)C(=O)NCCC(=O)NCCCN(
    C)C)C; CN(C)CCCNC(=O)CCNC(=O)c1cc(NC(=O)
    c2[n](C)cc(NC(=O)c3cc(NC(=O)c4ncc[n]4C)c
    [n]3C)c2O)c[n]1C    		 HYDROXYPYRROLE-IMIDAZOLE-PYRROLE POLYAMIDE;
    IMPYHPPYBETADP
    42248
    XPR
    ZINC000098209616    		 0 C9 H15 N O6 S InChI=1S/C9H15NO6S/c11-9(
    12)8-3-5-1-2-6(4-7(5)10-8
    )16-17(13,14)15/h5-8,10H,
    1-4H2,(H,11,12)(H,13,14,1
    5)/t5-,6+,7-,8-/m0/s1;
    LLXVNHJENHJBBL-YWIQKCBGSA-N    		 C1C[C@H](C[C@H]2[C@@H]1C[C@H](N2)C(=O)O)
    OS(=O)(=O)O; C1CC(CC2C1CC(N2)C(=O)O)OS(=
    O)(=O)O; OC(=O)[CH]1C[CH]2CC[CH](C[CH]2N
    1)O[S](O)(=O)=O; OC(=O)[C@@H]1C[C@@H]2CC
    [C@H](C[C@@H]2N1)O[S](O)(=O)=O; O=S(=O)(
    O)OC1CCC2CC(C(=O)O)NC2C1    		 (2S,3aS,6R,7aS)-6-(sulfooxy)octahydro-1H-indole-2-carboxylic acid
    42249
    XPS    		 0 C7 H17 N O5 InChI=1S/C7H17NO5/c1-8-2-
    4(10)6(12)7(13)5(11)3-9/h
    4-13H,2-3H2,1H3/t4-,5+,6+
    ,7-/m1/s1;
    MBBZMMPHUWSWHV-JRTVQGFMSA-N    		 CNC[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)CO;
    C(C(O)CO)(C(C(O)CNC)O)O; CNC[C@H]([C@@H
    ]([C@@H]([C@H](CO)O)O)O)O; CNC[CH](O)[CH
    ](O)[CH](O)[CH](O)CO; CNCC(C(C(C(CO)O)O)
    O)O    		 6-deoxy-6-(methylamino)-D-galactitol
    42250
    XPT
    ZINC000103561531    		 2 C9 H21 Cl S InChI=1S/C9H21ClS/c1-4-7-
    11(10,8-5-2)9-6-3/h4-9H2,
    1-3H3;
    OKMMYIYQBZXYLN-UHFFFAOYSA-N    		 CCC[S](Cl)(CCC)CCC; ClS(CCC)(CCC)CCC; CC
    CS(CCC)(CCC)Cl    		 1-[chloro(dipropyl)-lambda~4~-sulfanyl]propane
    42251
    XPV
    CHEMBL4860222    		 1 C16 H12 O3 InChI=1S/C16H12O3/c17-16(
    18)9-13-10-19-15-8-12(6-7
    -14(13)15)11-4-2-1-3-5-11
    /h1-8,10H,9H2,(H,17,18);
    UIXZLSWUYGJHOL-UHFFFAOYSA-N    		 OC(=O)Cc1coc2cc(ccc12)c3ccccc3; c1ccc(cc
    1)c2ccc3c(c2)occ3CC(=O)O; O=C(O)Cc1coc2c
    c(ccc12)c3ccccc3    		 (6-phenyl-1-benzofuran-3-yl)acetic acid
    42252
    XPW
    CHEMBL4470585
    DB16033    		 8 C25 H28 N6 O3 InChI=1S/C25H28N6O3/c1-23
    (2,33)20-11-28-21(12-27-2
    0)31-15-25(34-22(31)32)8-
    4-7-24(3,13-25)14-30-16-2
    9-18-6-5-17(10-26)9-19(18
    )30/h5-6,9,11-12,16,33H,4
    ,7-8,13-15H2,1-3H3/t24-,2
    5-/m0/s1;
    URCMKDJBULWNAI-DQEYMECFSA-N    		 CC(C)(O)c1ncc(nc1)N1CC2(CCCC(C)(Cn3cnc4c
    cc(C#N)cc43)C2)OC1=O; C[C@@]1(CCC[C@]2(C
    1)CN(C(=O)O2)c3cnc(cn3)C(C)(C)O)Cn4cnc5c
    4cc(cc5)C#N; CC(C)(O)c1cnc(cn1)N2C[C@@]3
    (CCC[C@](C)(Cn4cnc5ccc(cc45)C#N)C3)OC2=O
    ; CC1(CCCC2(C1)CN(C(=O)O2)c3cnc(cn3)C(C)
    (C)O)Cn4cnc5c4cc(cc5)C#N; CC(C)(O)c1cnc(
    cn1)N2C[C]3(CCC[C](C)(Cn4cnc5ccc(cc45)C#
    N)C3)OC2=O    		 1-({(5S,7S)-3-[5-(2-hydroxypropan-2-yl)pyrazin-2-yl]-7-methyl-2-oxo-1-oxa-3-azaspiro[4.5]decan-7-yl}methyl)-1H-benzimidazole-6-carbonitrile;
    GSK2798745
    42253
    XPX
    CHEMBL1910027    		 1 C53 H99 O23 P InChI=1S/C53H99O23P/c1-3-
    5-7-9-11-13-15-17-19-21-2
    3-25-27-29-38(56)69-33-35
    (71-39(57)30-28-26-24-22-
    20-18-16-14-12-10-8-6-4-2
    )34-70-77(67,68)76-51-49(
    74-52-47(65)42(60)40(58)3
    6(31-54)72-52)45(63)44(62
    )46(64)50(51)75-53-48(66)
    43(61)41(59)37(32-55)73-5
    3/h35-37,40-55,58-66H,3-3
    4H2,1-2H3,(H,67,68)/t35-,
    36-,37-,40-,41-,42+,43+,4
    4-,45-,46+,47+,48+,49-,50
    -,51-,52-,53-/m1/s1;
    XGAHMXUNNQXCDP-FKPQOHGQSA-N    		 CCCCCCCCCCCCCCCC(=O)OC[CH](CO[P](O)(=O)O
    [CH]1[CH](O[CH]2O[CH](CO)[CH](O)[CH](O)[
    CH]2O)[CH](O)[CH](O)[CH](O)[CH]1O[CH]3O[
    CH](CO)[CH](O)[CH](O)[CH]3O)OC(=O)CCCCCC
    CCCCCCCCC; CCCCCCCCCCCCCCCC(=O)OC[C@H](C
    O[P@](O)(=O)O[C@@H]1[C@H](O[C@H]2O[C@H](
    CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@H](O)[C@
    @H](O)[C@H](O)[C@H]1O[C@H]3O[C@H](CO)[C@
    @H](O)[C@H](O)[C@@H]3O)OC(=O)CCCCCCCCCCC
    CCCC; O=C(OCC(OC(=O)CCCCCCCCCCCCCCC)COP(
    =O)(O)OC3C(OC1OC(C(O)C(O)C1O)CO)C(O)C(O)
    C(O)C3OC2OC(CO)C(O)C(O)C2O)CCCCCCCCCCCCC
    CC; CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OC
    1C(C(C(C(C1OC2C(C(C(C(O2)CO)O)O)O)O)O)O)
    OC3C(C(C(C(O3)CO)O)O)O)OC(=O)CCCCCCCCCCC
    CCCC; CCCCCCCCCCCCCCCC(=O)OC[C@H](CO[P@@
    ](=O)(O)OC1[C@@H]([C@@H](C([C@@H]([C@H]1
    O[C@@H]2[C@H]([C@H]([C@@H]([C@H](O2)CO)O
    )O)O)O)O)O)O[C@@H]3[C@H]([C@H]([C@@H]([C
    @H](O3)CO)O)O)O)OC(=O)CCCCCCCCCCCCCCC    		 (2R)-3-[(HYDROXY{[(2R,3R,5S,6R)-3,4,5-TRIHYDROXY-2,6-BIS(ALPHA-D-MANNOPYRANOSYLOXY)CYCLOHEXYL]OXY}PHOSPHORYL)OXY]PROPAN E-1,2-DIYL DIHEXADECANOATE;
    2,6-(DI-O-D-MANNOPYRANOSYL)-1-O-(1,2-DI-O-PALMITOYL-SN-GLYCERO-3-PHOSPHORYL)-D-MYO-INOSITOL
    42254
    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
    42255
    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
    42256
    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
    42257
    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
    42258
    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
    42259
    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
    42260
    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)
    42261
    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
    42262
    XQ6    		 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
    42263
    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
    42264
    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
    42265
    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
    42266
    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
    42267
    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
    42268
    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
    42269
    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
    42270
    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
    42271
    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
    42272
    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
    42273
    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
    42274
    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
    42275
    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
    42276
    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
    42277
    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
    42278
    XQQ    		 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
    42279
    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
    42280
    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
    42281
    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
    42282
    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
    42283
    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
    42284
    XR1
    CHEMBL3609327
    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
    42285
    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
    42286
    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)
    42287
    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)
    42288
    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
    42289
    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
    42290
    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
    42291
    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
    42292
    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
    42293
    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
    42294
    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
    42295
    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;
    3-CARBAMIMIDOYL-1-(PYRIDIN-3-YLCARBAMOYLMETHYL)-1H-INDOLE-7-CARBOXYLIC ACID PYRIDIN-3-YLAMIDE
    42296
    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
    42297
    XRL    		 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
    42298
    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
    42299
    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
    42300
    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
    42301
    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
    42302
    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
    42303
    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
    42304
    XRV    		 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
    42305
    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
    42306
    XS0    		 1 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
    42307
    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
    42308
    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
    42309
    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
    42310
    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
    42311
    XS8    		 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
    42312
    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
    42313
    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
    42314
    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
    42315
    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
    42316
    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
    42317
    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
    42318
    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
    42319
    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
    42320
    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
    42321
    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
    42322
    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
    42323
    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
    42324
    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
    42325
    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
    42326
    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)
    42327
    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
    42328
    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
    42329
    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
    42330
    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
    42331
    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
    42332
    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
    42333
    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
    42334
    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
    42335
    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
    42336
    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
    42337
    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
    42338
    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
    42339
    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
    42340
    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
    42341
    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
    42342
    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
    42343
    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
    42344
    XTI    		 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
    42345
    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
    42346
    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
    42347
    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
    42348
    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
    42349
    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
    42350
    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
    42351
    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
    42352
    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
    42353
    XTT    		 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
    42354
    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
    42355
    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
    42356
    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
    42357
    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
    42358
    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
    42359
    XU0    		 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
    42360
    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
    42361
    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
    42362
    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
    42363
    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
    42364
    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
    42365
    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
    42366
    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
    42367
    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
    42368
    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)
    42369
    XUC    		 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
    42370
    XUF    		 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
    42371
    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
    42372
    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
    42373
    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
    42374
    XUK    		 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
    42375
    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
    42376
    XUM    		 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
    42377
    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
    42378
    XUP    		 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
    42379
    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)
    42380
    XUS    		 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
    42381
    XUV    		 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
    42382
    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
    42383
    XUZ    		 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
    42384
    XV0    		 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
    42385
    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
    42386
    XV3    		 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
    42387
    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
    42388
    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
    42389
    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
    42390
    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
    42391
    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
    42392
    XVA    		 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
    42393
    XVC    		 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
    42394
    XVD
    CHEMBL4214902    		 16 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
    42395
    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
    42396
    XVF    		 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
    42397
    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
    42398
    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
    42399
    XVJ    		 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
    42400
    XVK    		 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
    Reference:
  • Chengxin Zhang, Xi Zhang, Peter L Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023).
  • Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).

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