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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
    16201
    BUO
    CHEMBL365809
    ZINC000001532732    		 2 C4 H6 O2 InChI=1S/C4H6O2/c1-3(5)4(
    2)6/h1-2H3;
    QSJXEFYPDANLFS-UHFFFAOYSA-N    		 CC(=O)C(C)=O; CC(=O)C(=O)C butane-2,3-dione
    16202
    BUP
    CHEMBL384527
    ZINC000038149754    		 2 C9 H14 Br N2 O15 P3 InChI=1S/C9H14BrN2O15P3/c
    10-3-1-12(9(16)11-7(3)15)
    8-6(14)5(13)4(25-8)2-24-2
    9(20,21)27-30(22,23)26-28
    (17,18)19/h1,4-6,8,13-14H
    ,2H2,(H,20,21)(H,22,23)(H
    ,11,15,16)(H2,17,18,19)/t
    4-,5-,6-,8-/m1/s1;
    IWFHOSULCAJGRM-UAKXSSHOSA-N    		 O[CH]1[CH](O)[CH](O[CH]1CO[P](O)(=O)O[P]
    (O)(=O)O[P](O)(O)=O)N2C=C(Br)C(=O)NC2=O;
    C1=C(C(=O)NC(=O)N1C2C(C(C(O2)COP(=O)(O)
    OP(=O)(O)OP(=O)(O)O)O)O)Br; C1=C(C(=O)NC
    (=O)N1[C@H]2[C@@H]([C@@H]([C@H](O2)CO[P@
    @](=O)(O)O[P@@](=O)(O)OP(=O)(O)O)O)O)Br;
    O[C@H]1[C@@H](O)[C@@H](O[C@@H]1CO[P](O)
    (=O)O[P](O)(=O)O[P](O)(O)=O)N2C=C(Br)C(=
    O)NC2=O; O=P(O)(O)OP(=O)(O)OP(=O)(O)OCC2
    OC(N1C(=O)NC(=O)C(Br)=C1)C(O)C2O    		 5-bromouridine 5'-(tetrahydrogen triphosphate)
    16203
    BUQ
    DB04094
    ZINC000001672523    		 2 C4 H8 O2 InChI=1S/C4H8O2/c1-4(6)2-
    3-5/h5H,2-3H2,1H3;
    LVSQXDHWDCMMRJ-UHFFFAOYSA-N    		 CC(=O)CCO; O=C(C)CCO 4-HYDROXY-2-BUTANONE
    16204
    BUR
    CHEMBL2333770
    ZINC000095588286    		 1 C23 H22 F3 N3 O3 InChI=1S/C23H22F3N3O3/c1-
    22(2,3)17-7-4-5-9-19(17)3
    1-20-18(8-6-14-27-20)29-2
    1(30)28-15-10-12-16(13-11
    -15)32-23(24,25)26/h4-14H
    ,1-3H3,(H2,28,29,30);
    AHFLGPTXSIRAQK-UHFFFAOYSA-N    		 CC(C)(C)c1ccccc1Oc2ncccc2NC(=O)Nc3ccc(OC
    (F)(F)F)cc3; FC(F)(F)Oc1ccc(cc1)NC(=O)Nc
    3cccnc3Oc2c(cccc2)C(C)(C)C; CC(C)(C)c1cc
    ccc1Oc2c(cccn2)NC(=O)Nc3ccc(cc3)OC(F)(F)
    F    		 1-[2-(2-tert-butylphenoxy)pyridin-3-yl]-3-[4-(trifluoromethoxy)phenyl]urea
    16205
    BUT    		 0 C4 H10 InChI=1/C4H10/c1-3-4-2/h3
    -4H2,1-2H3;
    IJDNQMDRQITEOD-UHFFFAOYAE    		 CCCC BUTYL GROUP
    16206
    BUU    		 1 C16 H16 N2 O6 InChI=1S/C16H16N2O6/c17-1
    2(16(20)21)7-10-5-6-14(19
    )15(8-10)24-9-11-3-1-2-4-
    13(11)18(22)23/h1-6,8,12,
    19H,7,9,17H2,(H,20,21)/t1
    2-/m0/s1;
    NKOMHGJPHGNQSO-LBPRGKRZSA-N    		 c1ccc(c(c1)COc2cc(ccc2O)C[C@@H](C(=O)O)N
    )[N+](=O)[O-]; N[CH](Cc1ccc(O)c(OCc2cccc
    c2[N+]([O-])=O)c1)C(O)=O; c1ccc(c(c1)COc
    2cc(ccc2O)CC(C(=O)O)N)[N+](=O)[O-]; N[C@
    @H](Cc1ccc(O)c(OCc2ccccc2[N+]([O-])=O)c1
    )C(O)=O    		 (2~{S})-2-azanyl-3-[3-[(2-nitrophenyl)methoxy]-4-oxidanyl-phenyl]propanoic acid
    16207
    BUV
    CHEMBL4103298    		 1 C28 H23 Cl N6 O4 InChI=1S/C28H23ClN6O4/c29
    -21-9-12-24(35-17-30-32-3
    3-35)20(16-21)8-13-25(36)
    34-15-14-23(18-4-2-1-3-5-
    18)26(34)27(37)31-22-10-6
    -19(7-11-22)28(38)39/h1-1
    3,16-17,23,26H,14-15H2,(H
    ,31,37)(H,38,39)/b13-8+/t
    23-,26+/m1/s1;
    AYEZZMZYYOYMAM-BNNLJGLZSA-N    		 c1ccc(cc1)C2CCN(C2C(=O)Nc3ccc(cc3)C(=O)O
    )C(=O)C=Cc4cc(ccc4n5cnnn5)Cl; c1ccc(cc1)
    [C@H]2CCN([C@@H]2C(=O)Nc3ccc(cc3)C(=O)O)
    C(=O)/C=C/c4cc(ccc4n5cnnn5)Cl; OC(=O)c1c
    cc(NC(=O)[CH]2[CH](CCN2C(=O)C=Cc3cc(Cl)c
    cc3n4cnnn4)c5ccccc5)cc1; OC(=O)c1ccc(NC(
    =O)[C@@H]2[C@H](CCN2C(=O)/C=C/c3cc(Cl)cc
    c3n4cnnn4)c5ccccc5)cc1    		 4-[[(2~{S},3~{R})-1-[(~{E})-3-[5-chloranyl-2-(1,2,3,4-tetrazol-1-yl)phenyl]prop-2-enoyl]-3-phenyl-pyrrolidin-2-yl]carbonylamino]benzoic acid
    16208
    BUW
    ZINC000000056651    		 1 C19 H24 N2 S InChI=1S/C19H24N2S/c1-4-2
    0(5-2)15(3)14-21-16-10-6-
    8-12-18(16)22-19-13-9-7-1
    1-17(19)21/h6-13,15H,4-5,
    14H2,1-3H3/t15-/m1/s1;
    CDOZDBSBBXSXLB-OAHLLOKOSA-N    		 CCN(CC)C(C)CN1c2ccccc2Sc3c1cccc3; CCN(CC
    )[C@H](C)CN1c2ccccc2Sc3ccccc13; CCN(CC)[
    C@H](C)CN1c2ccccc2Sc3c1cccc3; CCN(CC)[CH
    ](C)CN1c2ccccc2Sc3ccccc13    		 R-ethopropazine
    16209
    BUX
    CHEMBL1447391
    ZINC000001573978    		 3 C13 H6 Cl2 N2 O4 InChI=1S/C13H6Cl2N2O4/c14
    -6-2-1-3-7(4-6)16-13-17-1
    1(18)10-8(20-13)5-9(15)21
    -12(10)19/h1-5H,(H,16,17,
    18);
    YBBCXMKGFBMRLJ-UHFFFAOYSA-N    		 c1cc(cc(c1)Cl)NC2=NC(=O)C3=C(O2)C=C(OC3=
    O)Cl; ClC1=CC2=C(C(=O)O1)C(=O)N=C(Nc3ccc
    c(Cl)c3)O2    		 7-chloranyl-2-[(3-chlorophenyl)amino]pyrano[3,4-e][1,3]oxazine-4,5-dione
    16210
    BUY
    CHEMBL3701219
    ZINC000145838610    		 1 C27 H21 Cl N6 O4 InChI=1S/C27H21ClN6O4/c28
    -20-8-11-23(34-16-29-31-3
    2-34)19(15-20)7-12-24(35)
    33-14-13-17-3-1-2-4-22(17
    )25(33)26(36)30-21-9-5-18
    (6-10-21)27(37)38/h1-12,1
    5-16,25H,13-14H2,(H,30,36
    )(H,37,38)/b12-7+/t25-/m0
    /s1;
    XLVCNINDJUKQNE-FRHHVXPKSA-N    		 c1ccc2c(c1)CCN([C@@H]2C(=O)Nc3ccc(cc3)C(
    =O)O)C(=O)/C=C/c4cc(ccc4n5cnnn5)Cl; OC(=
    O)c1ccc(NC(=O)[C@H]2N(CCc3ccccc23)C(=O)\
    C=C\c4cc(Cl)ccc4n5cnnn5)cc1; c1ccc2c(c1)
    CCN(C2C(=O)Nc3ccc(cc3)C(=O)O)C(=O)C=Cc4c
    c(ccc4n5cnnn5)Cl; OC(=O)c1ccc(NC(=O)[CH]
    2N(CCc3ccccc23)C(=O)C=Cc4cc(Cl)ccc4n5cnn
    n5)cc1    		 4-[[(1~{S})-2-[(~{E})-3-[5-chloranyl-2-(1,2,3,4-tetrazol-1-yl)phenyl]prop-2-enoyl]-3,4-dihydro-1~{H}-isoquinolin-1-yl]carbonylamino]benzoic acid
    16211
    BV0    		 7 C24 H25 N6 O3 InChI=1S/C24H24N6O3/c1-15
    -5-3-9-29-21(15)28-22-19(
    24(29)32)11-18(20(25)30(2
    2)14-17-7-4-10-33-17)23(3
    1)27-13-16-6-2-8-26-12-16
    /h2-3,5-6,8-9,11-12,17,25
    H,4,7,10,13-14H2,1H3,(H,2
    7,31)/p+1/t17-/m1/s1;
    XPXWHWPEIBBBCJ-QGZVFWFLSA-O    		 CC1=CC=CN2C(=O)c3cc(C(=O)NCc4cccnc4)c(N)
    [n+](C[CH]5CCCO5)c3N=C12; CC1=CC=CN2C(=O
    )c3cc(C(=O)NCc4cccnc4)c(N)[n+](C[C@H]5CC
    CO5)c3N=C12; CC1=CC=CN2C1=Nc3c(cc(c([n+]
    3CC4CCCO4)N)C(=O)NCc5cccnc5)C2=O; CC1=CC
    =CN2C1=Nc3c(cc(c([n+]3C[C@H]4CCCO4)N)C(=
    O)NCc5cccnc5)C2=O    		 6-azanyl-11-methyl-2-oxidanylidene-7-[[(2R)-oxolan-2-yl]methyl]-N-(pyridin-3-ylmethyl)-1,9-diaza-7-azoniatricyclo[8.4.0.0^{3,8}]tetradeca-3(8),4,6,9,11,13-hexaene-5-carboxamide
    16212
    BV1
    DB04210    		 6 C50 H72 N10 O20 InChI=1S/C50H72N10O20/c61
    -27-35-39(63)43(67)45(69)
    49(79-35)77-33-23-29(21-3
    1(25-33)59(73)74)47(71)53
    -7-3-11-57-17-13-55(14-18
    -57)9-1-5-51-37-38(42(66)
    41(37)65)52-6-2-10-56-15-
    19-58(20-16-56)12-4-8-54-
    48(72)30-22-32(60(75)76)2
    6-34(24-30)78-50-46(70)44
    (68)40(64)36(28-62)80-50/
    h21-26,35-36,39-40,43-46,
    49-52,61-64,67-70H,1-20,2
    7-28H2,(H,53,71)(H,54,72)
    /t35-,36?,39+,40?,43+,44?
    ,45-,46?,49+,50?/m1/s1;
    WWGXKLSKKKQRMN-MLHPNDMTSA-N    		 c1c(cc(cc1[N+](=O)[O-])OC2C(C(C(C(O2)CO)
    O)O)O)C(=O)NCCCN3CCN(CC3)CCCNC4=C(C(=O)C
    4=O)NCCCN5CCN(CC5)CCCNC(=O)c6cc(cc(c6)OC
    7C(C(C(C(O7)CO)O)O)O)[N+](=O)[O-]; c1c(c
    c(cc1[N+](=O)[O-])O[C@@H]2[C@@H]([C@H]([
    C@H]([C@H](O2)CO)O)O)O)C(=O)NCCCN3CCN(CC
    3)CCCNC4=C(C(=O)C4=O)NCCCN5CCN(CC5)CCCNC
    (=O)c6cc(cc(c6)O[C@@H]7[C@@H]([C@@H]([C@
    @H]([C@@H](O7)CO)O)O)O)[N+](=O)[O-]; [O-
    ][N+](=O)c2cc(cc(OC1OC(CO)C(O)C(O)C1O)c2
    )C(=O)NCCCN3CCN(CC3)CCCNC=4C(=O)C(=O)C=4
    NCCCN5CCN(CC5)CCCNC(=O)c7cc(OC6OC(C(O)C(
    O)C6O)CO)cc([N+]([O-])=O)c7; OC[C@H]1O[C
    @H](Oc2cc(cc(c2)[N+]([O-])=O)C(=O)NCCCN3
    CCN(CCCNC4=C(NCCCN5CCN(CCCNC(=O)c6cc(OC7
    OC(CO)C(O)C(O)C7O)cc(c6)[N+]([O-])=O)CC5
    )C(=O)C4=O)CC3)[C@H](O)[C@@H](O)[C@H]1O;
    OC[CH]1O[CH](Oc2cc(cc(c2)[N+]([O-])=O)C
    (=O)NCCCN3CCN(CCCNC4=C(NCCCN5CCN(CCCNC(=
    O)c6cc(OC7OC(CO)C(O)C(O)C7O)cc(c6)[N+]([
    O-])=O)CC5)C(=O)C4=O)CC3)[CH](O)[CH](O)[
    CH]1O    		 [3-(4-{3-[3-NITRO-5-(GALACTOPYRANOSYLOXY)-BENZOYLAMINO]-PROPYL}-PIPERAZIN-1-YL)-PROPYLAMINO] -2-(3-{4-[3-(3-NITRO-5-[GALACTOPYRANOSYLOXY]-BENZOYLAMINO)-PROPYL]-PIPERAZIN-1-YL} -PROPYL-AMINO)-3,4-DIOXO-CYCLOBUTENE;
    BV1
    16213
    BV2
    DB02574    		 7 C51 H79 N11 O22 InChI=1S/C51H79N11O22/c52
    -33(29-79-50(73)55-7-3-11
    -59-17-13-57(14-18-59)9-1
    -5-53-46(71)31-21-34(61(7
    5)76)25-36(23-31)81-48-44
    (69)42(67)40(65)38(27-63)
    83-48)30-80-51(74)56-8-4-
    12-60-19-15-58(16-20-60)1
    0-2-6-54-47(72)32-22-35(6
    2(77)78)26-37(24-32)82-49
    -45(70)43(68)41(66)39(28-
    64)84-49/h21-26,33,38-45,
    48-49,63-70H,1-20,27-30,5
    2H2,(H,53,71)(H,54,72)(H,
    55,73)(H,56,74)/t33?,38-,
    39?,40+,41?,42+,43?,44-,4
    5?,48+,49?/m1/s1;
    RJLCAAJYVGPDFG-LNGNCPBTSA-N    		 NC(COC(=O)NCCCN1CCN(CCCNC(=O)c2cc(O[CH]3
    O[CH](CO)[CH](O)[CH](O)[CH]3O)cc(c2)[N+]
    ([O-])=O)CC1)COC(=O)NCCCN4CCN(CCCNC(=O)c
    5cc(OC6OC(CO)C(O)C(O)C6O)cc(c5)[N+]([O-]
    )=O)CC4; [O-][N+](=O)c2cc(cc(OC1OC(CO)C(
    O)C(O)C1O)c2)C(=O)NCCCN3CCN(CC3)CCCNC(=O
    )OCC(N)COC(=O)NCCCN4CCN(CC4)CCCNC(=O)c6c
    c(OC5OC(C(O)C(O)C5O)CO)cc([N+]([O-])=O)c
    6; c1c(cc(cc1[N+](=O)[O-])OC2C(C(C(C(O2)
    CO)O)O)O)C(=O)NCCCN3CCN(CC3)CCCNC(=O)OCC
    (COC(=O)NCCCN4CCN(CC4)CCCNC(=O)c5cc(cc(c
    5)OC6C(C(C(C(O6)CO)O)O)O)[N+](=O)[O-])N;
    c1c(cc(cc1[N+](=O)[O-])O[C@@H]2[C@@H]([
    C@H]([C@H]([C@H](O2)CO)O)O)O)C(=O)NCCCN3
    CCN(CC3)CCCNC(=O)OCC(COC(=O)NCCCN4CCN(CC
    4)CCCNC(=O)c5cc(cc(c5)O[C@@H]6[C@@H]([C@
    @H]([C@@H]([C@@H](O6)CO)O)O)O)[N+](=O)[O
    -])N; NC(COC(=O)NCCCN1CCN(CCCNC(=O)c2cc(
    O[C@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O
    )cc(c2)[N+]([O-])=O)CC1)COC(=O)NCCCN4CCN
    (CCCNC(=O)c5cc(OC6OC(CO)C(O)C(O)C6O)cc(c
    5)[N+]([O-])=O)CC4    		 1,3-BIS-([3-(4-{3-[3-NITRO-5-(GALACTOPYRANOSYLOXY)-BENZOYLAMINO]-PROPYL}-PIPERAZIN-1-YL)-PROPYL-AMINO]-CARBONYLOXY)-2-AMINO-PROPANE;
    BV2
    16214
    BV3
    DB02903    		 5 C63 H91 N15 O26 InChI=1S/C63H91N15O26/c64
    -37(33-99-62(93)71-11-9-6
    7-46-44(50(83)52(46)85)65
    -5-1-13-73-17-21-75(22-18
    -73)15-3-7-69-58(91)35-25
    -38(77(95)96)29-40(27-35)
    101-60-56(89)54(87)48(81)
    42(31-79)103-60)34-100-63
    (94)72-12-10-68-47-45(51(
    84)53(47)86)66-6-2-14-74-
    19-23-76(24-20-74)16-4-8-
    70-59(92)36-26-39(78(97)9
    8)30-41(28-36)102-61-57(9
    0)55(88)49(82)43(32-80)10
    4-61/h25-30,37,42-43,48-4
    9,54-57,60-61,65-68,79-82
    ,87-90H,1-24,31-34,64H2,(
    H,69,91)(H,70,92)(H,71,93
    )(H,72,94)/t37?,42-,43?,4
    8+,49?,54+,55?,56-,57?,60
    +,61?/m1/s1;
    HQTVCYHBYUXJDJ-ISUJOEFPSA-N    		 NC(COC(=O)NCCNC1=C(NCCCN2CCN(CCCNC(=O)c3
    cc(O[C@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H
    ]4O)cc(c3)[N+]([O-])=O)CC2)C(=O)C1=O)COC
    (=O)NCCNC5=C(NCCCN6CCN(CCCNC(=O)c7cc(OC8
    OC(CO)C(O)C(O)C8O)cc(c7)[N+]([O-])=O)CC6
    )C(=O)C5=O; c1c(cc(cc1[N+](=O)[O-])OC2C(
    C(C(C(O2)CO)O)O)O)C(=O)NCCCN3CCN(CC3)CCC
    NC4=C(C(=O)C4=O)NCCNC(=O)OCC(COC(=O)NCCN
    C5=C(C(=O)C5=O)NCCCN6CCN(CC6)CCCNC(=O)c7
    cc(cc(c7)OC8C(C(C(C(O8)CO)O)O)O)[N+](=O)
    [O-])N; c1c(cc(cc1[N+](=O)[O-])O[C@@H]2[
    C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)O)C(=O
    )NCCCN3CCN(CC3)CCCNC4=C(C(=O)C4=O)NCCNC(
    =O)OCC(COC(=O)NCCNC5=C(C(=O)C5=O)NCCCN6C
    CN(CC6)CCCNC(=O)c7cc(cc(c7)O[C@@H]8[C@@H
    ]([C@@H]([C@@H]([C@@H](O8)CO)O)O)O)[N+](
    =O)[O-])N; NC(COC(=O)NCCNC1=C(NCCCN2CCN(
    CCCNC(=O)c3cc(O[CH]4O[CH](CO)[CH](O)[CH]
    (O)[CH]4O)cc(c3)[N+]([O-])=O)CC2)C(=O)C1
    =O)COC(=O)NCCNC5=C(NCCCN6CCN(CCCNC(=O)c7
    cc(OC8OC(CO)C(O)C(O)C8O)cc(c7)[N+]([O-])
    =O)CC6)C(=O)C5=O; O=[N+]([O-])c2cc(cc(OC
    1OC(CO)C(O)C(O)C1O)c2)C(=O)NCCCN3CCN(CC3
    )CCCNC=4C(=O)C(=O)C=4NCCNC(=O)OCC(N)COC(
    =O)NCCNC=5C(=O)C(=O)C=5NCCCN6CCN(CC6)CCC
    NC(=O)c8cc(OC7OC(C(O)C(O)C7O)CO)cc([N+](
    [O-])=O)c8    		 1,3-BIS-([[3-(4-{3-[3-NITRO-5-(GALACTOPYRANOSYLOXY)-BENZOYLAMINO]-PROPYL}-PIPERAZIN-1-YL)-PROPYLAMINO-3,4-DIOXO-CYCLOBU TENYL]-AMINO-ETHYL]-AMINO-CARBONYLOXY)-2-AMINO-PROPANE;
    BV3
    16215
    BV4
    DB02572    		 5 C79 H123 N15 O32 InChI=1S/C79H123N15O32/c8
    0-53(49-121-78(109)87-15-
    7-31-117-35-39-119-37-33-
    115-29-5-13-83-62-60(66(9
    9)68(62)101)81-9-1-17-89-
    21-25-91(26-22-89)19-3-11
    -85-74(107)51-41-54(93(11
    1)112)45-56(43-51)123-76-
    72(105)70(103)64(97)58(47
    -95)125-76)50-122-79(110)
    88-16-8-32-118-36-40-120-
    38-34-116-30-6-14-84-63-6
    1(67(100)69(63)102)82-10-
    2-18-90-23-27-92(28-24-90
    )20-4-12-86-75(108)52-42-
    55(94(113)114)46-57(44-52
    )124-77-73(106)71(104)65(
    98)59(48-96)126-77/h41-46
    ,53,58-59,64-65,70-73,76-
    77,81-84,95-98,103-106H,1
    -40,47-50,80H2,(H,85,107)
    (H,86,108)(H,87,109)(H,88
    ,110)/t53?,58-,59?,64+,65
    ?,70+,71?,72-,73?,76+,77?
    /m1/s1;
    BPHYTQORKHDHAH-OHNHNXIVSA-N    		 NC(COC(=O)NCCCOCCOCCOCCCNC1=C(NCCCN2CCN(
    CCCNC(=O)c3cc(O[CH]4O[CH](CO)[CH](O)[CH]
    (O)[CH]4O)cc(c3)[N+]([O-])=O)CC2)C(=O)C1
    =O)COC(=O)NCCCOCCOCCOCCCNC5=C(NCCCN6CCN(
    CCCNC(=O)c7cc(OC8OC(CO)C(O)C(O)C8O)cc(c7
    )[N+]([O-])=O)CC6)C(=O)C5=O; O=C4C(NCCCN
    1CCN(CC1)CCCNC(=O)c3cc([N+]([O-])=O)cc(O
    C2OC(CO)C(O)C(O)C2O)c3)=C(C4=O)NCCCOCCOC
    COCCCNC(=O)OCC(N)COC(=O)NCCCOCCOCCOCCCNC
    =5C(=O)C(=O)C=5NCCCN6CCN(CC6)CCCNC(=O)c8
    cc(OC7OC(C(O)C(O)C7O)CO)cc([N+]([O-])=O)
    c8; c1c(cc(cc1[N+](=O)[O-])OC2C(C(C(C(O2
    )CO)O)O)O)C(=O)NCCCN3CCN(CC3)CCCNC4=C(C(
    =O)C4=O)NCCCOCCOCCOCCCNC(=O)OCC(COC(=O)N
    CCCOCCOCCOCCCNC5=C(C(=O)C5=O)NCCCN6CCN(C
    C6)CCCNC(=O)c7cc(cc(c7)OC8C(C(C(C(O8)CO)
    O)O)O)[N+](=O)[O-])N; c1c(cc(cc1[N+](=O)
    [O-])O[C@@H]2[C@@H]([C@H]([C@H]([C@H](O2
    )CO)O)O)O)C(=O)NCCCN3CCN(CC3)CCCNC4=C(C(
    =O)C4=O)NCCCOCCOCCOCCCNC(=O)OCC(COC(=O)N
    CCCOCCOCCOCCCNC5=C(C(=O)C5=O)NCCCN6CCN(C
    C6)CCCNC(=O)c7cc(cc(c7)O[C@@H]8[C@@H]([C
    @@H]([C@@H]([C@@H](O8)CO)O)O)O)[N+](=O)[
    O-])N; NC(COC(=O)NCCCOCCOCCOCCCNC1=C(NCC
    CN2CCN(CCCNC(=O)c3cc(O[C@H]4O[C@H](CO)[C
    @H](O)[C@H](O)[C@H]4O)cc(c3)[N+]([O-])=O
    )CC2)C(=O)C1=O)COC(=O)NCCCOCCOCCOCCCNC5=
    C(NCCCN6CCN(CCCNC(=O)c7cc(OC8OC(CO)C(O)C
    (O)C8O)cc(c7)[N+]([O-])=O)CC6)C(=O)C5=O    		 1,3-BIS-([3-[3-[3-(4-{3-[3-NITRO-5-(GALACTOPYRANOSYLOXY)-BENZOYLAMINO]-PROPYL}-PIPERAZIN-1-YL)-PROPYLAMINO-3,4-DIOXO-CYCLOBUTENYL]-AMINO-PROPOXY-ETHOXY-ETHOXY]-PROPYL-]AMINO-CARBONYLOXY)-2-AMINO-PROPANE;
    BV4
    16216
    BV5
    ZINC000098208709    		 1 C15 H19 F3 N2 O4 S InChI=1S/C15H19F3N2O4S/c1
    6-15(17,18)24-12-3-1-2-4-
    13(12)25(22,23)20-14(21)6
    -5-11-7-9-19-10-8-11/h1-4
    ,11,19H,5-10H2,(H,20,21);
    GEYPQDLUWKGWHC-UHFFFAOYSA-N    		 FC(F)(F)Oc1ccccc1[S](=O)(=O)NC(=O)CCC2CC
    NCC2; FC(F)(F)Oc1ccccc1S(=O)(=O)NC(=O)CC
    C2CCNCC2; c1ccc(c(c1)OC(F)(F)F)S(=O)(=O)
    NC(=O)CCC2CCNCC2    		 3-(4-PIPERIDYL)-N-[2-(TRIFLUOROMETHOXY)PHENYL]SULFONYL-PROPANAMIDE
    16217
    BV6    		 1 C18 H25 N O12 S InChI=1S/C18H25NO12S/c20-
    5-9-11(22)13(24)14(25)18(
    31-9)32-16-12(23)10(6-21)
    30-17(15(16)26)29-8-3-1-7
    (2-4-8)19(27)28/h1-4,9-18
    ,20-26H,5-6H2/t9-,10+,11-
    ,12+,13+,14-,15+,16+,17-,
    18+/m1/s1;
    JHLJVHIWBCGKQZ-KZPLUMROSA-N    		 c1cc(ccc1[N+](=O)[O-])OC2C(C(C(C(O2)CO)O
    )SC3C(C(C(C(O3)CO)O)O)O)O; c1cc(ccc1[N+]
    (=O)[O-])O[C@H]2[C@H]([C@H]([C@H]([C@@H]
    (O2)CO)O)S[C@H]3[C@@H]([C@H]([C@@H]([C@H
    ](O3)CO)O)O)O)O; OC[C@@H]1O[C@@H](Oc2ccc
    (cc2)[N+]([O-])=O)[C@@H](O)[C@@H](S[C@@H
    ]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@
    H]1O; OC[CH]1O[CH](Oc2ccc(cc2)[N+]([O-])
    =O)[CH](O)[CH](S[CH]3O[CH](CO)[CH](O)[CH
    ](O)[CH]3O)[CH]1O    		 (2~{R},3~{S},4~{S},5~{R},6~{S})-2-(hydroxymethyl)-6-[(2~{S},3~{S},4~{S},5~{R},6~{S})-2-(hydroxymethyl)-6-(4-nitrophenoxy)-3,5-bis(oxidanyl)oxan-4-yl]sulfanyl-oxane-3,4,5-triol
    16218
    BV7
    CHEMBL110858
    ZINC000004204051    		 1 C8 H15 N O2 InChI=1S/C8H15NO2/c10-8(1
    1)2-1-7-3-5-9-6-4-7/h7,9H
    ,1-6H2,(H,10,11);
    AUYQMCCWFNSFGV-UHFFFAOYSA-N    		 C1CNCCC1CCC(=O)O; O=C(O)CCC1CCNCC1; OC(=
    O)CCC1CCNCC1    		 3-(4-piperidyl)propanoic acid
    16219
    BV8    		 8 C47 H63 N11 O19 P2 S InChI=1S/C47H63N11O19P2S/
    c1-25(2)55-43(66)31(18-27
    -19-51-29-13-7-6-12-28(27
    )29)56-42(65)30(57-47(67)
    72-20-26-10-4-3-5-11-26)1
    4-8-9-16-49-46(50-17-15-3
    4(59)60)80-45-39(64)37(62
    )33(76-45)22-74-79(70,71)
    77-78(68,69)73-21-32-36(6
    1)38(63)44(75-32)58-24-54
    -35-40(48)52-23-53-41(35)
    58/h3-7,10-13,19,23-25,30
    -33,36-39,44-45,51,61-64H
    ,8-9,14-18,20-22H2,1-2H3,
    (H,49,50)(H,55,66)(H,56,6
    5)(H,57,67)(H,59,60)(H,68
    ,69)(H,70,71)(H2,48,52,53
    )/t30-,31-,32+,33+,36+,37
    +,38+,39+,44+,45+/m0/s1;
    GGZPCSBRGOFORP-PVLZSEPSSA-N    		 CC(C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O
    )[C@H](CCCCN=C(NCCC(O)=O)S[C@H]3O[C@H](C
    O[P](O)(=O)O[P](O)(=O)OC[C@H]4O[C@H]([C@
    H](O)[C@@H]4O)n5cnc6c(N)ncnc56)[C@@H](O)
    [C@H]3O)NC(=O)OCc7ccccc7; CC(C)NC(=O)[CH
    ](Cc1c[nH]c2ccccc12)NC(=O)[CH](CCCCN=C(N
    CCC(O)=O)S[CH]3O[CH](CO[P](O)(=O)O[P](O)
    (=O)OC[CH]4O[CH]([CH](O)[CH]4O)n5cnc6c(N
    )ncnc56)[CH](O)[CH]3O)NC(=O)OCc7ccccc7;
    CC(C)NC(=O)C(Cc1c[nH]c2c1cccc2)NC(=O)C(C
    CCCN=C(NCCC(=O)O)SC3C(C(C(O3)COP(=O)(O)O
    P(=O)(O)OCC4C(C(C(O4)n5cnc6c5ncnc6N)O)O)
    O)O)NC(=O)OCc7ccccc7; CC(C)NC(=O)[C@H](C
    c1c[nH]c2c1cccc2)NC(=O)[C@H](CCCC/N=C(/N
    CCC(=O)O)\S[C@@H]3[C@@H]([C@@H]([C@H](O3
    )COP(=O)(O)OP(=O)(O)OC[C@@H]4[C@H]([C@H]
    ([C@@H](O4)n5cnc6c5ncnc6N)O)O)O)O)NC(=O)
    OCc7ccccc7    		 3-[[(~{Z})-~{C}-[(2~{R},3~{R},4~{S},5~{R})-5-[[[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxymethyl]-3,4-bis(oxidanyl)oxolan-2-yl]sulfanyl-~{N}-[(5~{S})-6-[[(2~{S})-3-(1~{H}-indol-3-yl)-1-oxidanylidene-1-(propan-2-ylamino)propan-2-yl]amino]-6-oxidanylidene-5-(phenylmethoxycarbonylamino)hexyl]carbonimidoyl]amino]propanoic acid
    16220
    BV9
    CHEMBL4457368    		 1 C16 H14 N4 O InChI=1S/C16H14N4O/c1-20-
    10-15(9-19-20)14-6-13(7-1
    8-8-14)11-2-4-12(5-3-11)1
    6(17)21/h2-10H,1H3,(H2,17
    ,21);
    MUFGPGISRVJPDN-UHFFFAOYSA-N    		 Cn1cc(cn1)c2cc(cnc2)c3ccc(cc3)C(=O)N; Cn
    1cc(cn1)c2cncc(c2)c3ccc(cc3)C(N)=O    		 4-[5-(1-methylpyrazol-4-yl)pyridin-3-yl]benzamide
    16221
    BVA    		 1 C7 H9 N O5 V InChI=1S/C7H6NO2.3H2O.V/c
    9-7(8-10)6-4-2-1-3-5-6;;;
    ;/h1-5H,(H-,8,9,10);3*1H2
    ;/q-1;;;;+4/p-3;
    YGVAPMMGCYHYQY-UHFFFAOYSA-K    		 c1ccc(cc1)C2=O[V](ON2)(O)(O)O; O[V](O)(O
    )ONC(=O)c1ccccc1    		 TRIHYDROXY[(N-HYDROXYBENZAMIDATO)OXO]VANADATE
    16222
    BVB
    CHEMBL2208038
    ZINC000002561223    		 2 C14 H11 Br O2 InChI=1S/C14H11BrO2/c15-1
    2-5-3-10(4-6-12)1-2-11-7-
    13(16)9-14(17)8-11/h1-9,1
    6-17H/b2-1+;
    NCJVLKFAQIWASE-OWOJBTEDSA-N    		 c1cc(ccc1/C=C/c2cc(cc(c2)O)O)Br; Oc1cc(O
    )cc(C=Cc2ccc(Br)cc2)c1; Brc2ccc(/C=C/c1c
    c(O)cc(O)c1)cc2; c1cc(ccc1C=Cc2cc(cc(c2)
    O)O)Br; Oc1cc(O)cc(/C=C/c2ccc(Br)cc2)c1    		 5-[(E)-2-(4-bromophenyl)ethenyl]benzene-1,3-diol
    16223
    BVC
    CHEMBL252602
    ZINC000000158761    		 1 C5 H7 N S InChI=1S/C5H7NS/c6-3-5-1-
    2-7-4-5/h1-2,4H,3,6H2;
    DUDAKCCDHRNMDJ-UHFFFAOYSA-N    		 c1cscc1CN; NCc1cscc1; s1ccc(c1)CN 1-THIEN-3-YLMETHANAMINE;
    3-THIENYLMETHYLAMINE
    16224
    BVD
    CHEMBL31634
    DB03312
    ZINC000003653378    		 6 C11 H13 Br N2 O5 InChI=1S/C11H13BrN2O5/c12
    -2-1-6-4-14(11(18)13-10(6
    )17)9-3-7(16)8(5-15)19-9/
    h1-2,4,7-9,15-16H,3,5H2,(
    H,13,17,18)/b2-1+/t7-,8+,
    9+/m0/s1;
    ODZBBRURCPAEIQ-PIXDULNESA-N    		 OC[C@H]1O[C@H](C[C@@H]1O)N2C=C(\C=C\Br)C
    (=O)NC2=O; OC[CH]1O[CH](C[CH]1O)N2C=C(C=
    CBr)C(=O)NC2=O; C1C(C(OC1N2C=C(C(=O)NC2=
    O)C=CBr)CO)O; C1[C@@H]([C@H](O[C@H]1N2C=
    C(C(=O)NC2=O)\C=C\Br)CO)O; Br[C@H]=CC=1C
    (=O)NC(=O)N(C=1)C2OC(C(O)C2)CO    		 5-BROMOVINYLDEOXYURIDINE
    16225
    BVE
    CHEMBL1184537
    ZINC000027999454    		 1 C31 H27 N2 O2 S InChI=1S/C31H27N2O2S/c32-
    36(34,35)29-18-16-24(17-1
    9-29)20-21-33-30(26-12-6-
    2-7-13-26)22-28(25-10-4-1
    -5-11-25)23-31(33)27-14-8
    -3-9-15-27/h1-19,22-23H,2
    0-21H2,(H2,32,34,35)/q+1;
    PORBWRYRABBHDX-UHFFFAOYSA-N    		 c1ccc(cc1)c2cc([n+](c(c2)c3ccccc3)CCc4cc
    c(cc4)S(=O)(=O)N)c5ccccc5; N[S](=O)(=O)c
    1ccc(CC[n+]2c(cc(cc2c3ccccc3)c4ccccc4)c5
    ccccc5)cc1    		 4-[2-(2,4,6-triphenylpyridin-1-ium-1-yl)ethyl]benzenesulfonamide
    16226
    BVF
    CHEMBL40833
    ZINC000000149580    		 4 C6 H8 N2 InChI=1S/C6H8N2/c1-5-2-3-
    8-6(7)4-5/h2-4H,1H3,(H2,7
    ,8);
    ORLGLBZRQYOWNA-UHFFFAOYSA-N    		 n1ccc(cc1N)C; Cc1ccnc(c1)N; Cc1ccnc(N)c1 4-METHYLPYRIDIN-2-AMINE;
    2-AMINO-4-PICOLINE
    16227
    BVG
    ZINC000002509361    		 1 C4 H6 N2 O InChI=1S/C4H6N2O/c7-3-4-5
    -1-2-6-4/h1-2,7H,3H2,(H,5
    ,6);
    ZOMATQMEHRJKLO-UHFFFAOYSA-N    		 OCc1[nH]ccn1; c1cnc([nH]1)CO; OCc1nccn1 1H-IMIDAZOL-2-YLMETHANOL
    16228
    BVH    		 3 C8 H14 O2 InChI=1S/C8H14O2/c1-2-6-3
    -4-7(9)8(10)5-6/h2,6-10H,
    1,3-5H2/t6-,7+,8+/m0/s1;
    BSJHRRSHDADBTA-XLPZGREQSA-N    		 C1(CCC(\C=C)CC1O)O; O[C@@H]1CC[C@@H](C[C
    @H]1O)C=C; C=C[C@H]1CC[C@H]([C@@H](C1)O)
    O; C=CC1CCC(C(C1)O)O; O[CH]1CC[CH](C[CH]
    1O)C=C    		 (1R,2R,4S)-4-ethenylcyclohexane-1,2-diol
    16229
    BVI
    CHEMBL5089933    		 1 C20 H23 N5 O InChI=1S/C20H23N5O/c1-13-
    18(12-22-25(13)16-7-9-26-
    10-8-16)23-20-21-11-15-3-
    2-4-17(14-5-6-14)19(15)24
    -20/h2-4,11-12,14,16H,5-1
    0H2,1H3,(H,21,23,24);
    FQSXQNNVERFAFF-UHFFFAOYSA-N    		 Cc1c(cnn1C2CCOCC2)Nc3ncc4cccc(c4n3)C5CC5
    ; Cc1n(ncc1Nc2ncc3cccc(C4CC4)c3n2)C5CCOC
    C5; Cc1n(ncc1Nc1nc2c(cccc2cn1)C1CC1)C1CC
    OCC1    		 8-cyclopropyl-N-[5-methyl-1-(oxan-4-yl)-1H-pyrazol-4-yl]quinazolin-2-amine
    16230
    BVJ
    CHEMBL4081335    		 1 C28 H23 Cl F N7 O4 InChI=1S/C28H23ClFN7O4/c1
    -41-28(40)33-19-8-6-18(7-
    9-19)32-27(39)26-20-5-3-2
    -4-17(20)14-15-36(26)24(3
    8)13-10-21-23(37-16-31-34
    -35-37)12-11-22(29)25(21)
    30/h2-13,16,26H,14-15H2,1
    H3,(H,32,39)(H,33,40)/b13
    -10+/t26-/m0/s1;
    VNRXJEHYEMPJMV-ITMPFJHPSA-N    		 COC(=O)Nc1ccc(cc1)NC(=O)C2c3ccccc3CCN2C(
    =O)C=Cc4c(ccc(c4F)Cl)n5cnnn5; COC(=O)Nc1
    ccc(NC(=O)[CH]2N(CCc3ccccc23)C(=O)C=Cc4c
    (F)c(Cl)ccc4n5cnnn5)cc1; COC(=O)Nc1ccc(N
    C(=O)[C@H]2N(CCc3ccccc23)C(=O)/C=C/c4c(F
    )c(Cl)ccc4n5cnnn5)cc1; COC(=O)Nc1ccc(cc1
    )NC(=O)[C@@H]2c3ccccc3CCN2C(=O)/C=C/c4c(
    ccc(c4F)Cl)n5cnnn5    		 methyl ~{N}-[4-[[(1~{S})-2-[(~{E})-3-[3-chloranyl-2-fluoranyl-6-(1,2,3,4-tetrazol-1-yl)phenyl]prop-2-enoyl]-3,4-dihydro-1~{H}-isoquinolin-1-yl]carbonylamino]phenyl]carbamate
    16231
    BVK
    ZINC000004202809    		 0 C9 H11 N O2 InChI=1S/C9H11NO2/c10-6-8
    -3-1-7(2-4-8)5-9(11)12/h1
    -4H,5-6,10H2,(H,11,12);
    HAAUVXXFRQXTTQ-UHFFFAOYSA-N    		 NCc1ccc(CC(O)=O)cc1; c1cc(ccc1CC(=O)O)CN 2-[4-(aminomethyl)phenyl]ethanoic acid
    16232
    BVL
    CHEMBL1231518
    DB07500
    ZINC000019816069    		 1 C21 H22 O4 InChI=1S/C21H22O4/c1-14(2
    )4-8-16-12-18(20(24)13-21
    (16)25-3)19(23)11-7-15-5-
    9-17(22)10-6-15/h4-7,9-13
    ,22,24H,8H2,1-3H3/b11-7+;
    ZUGCRBMNFSAUOC-YRNVUSSQSA-N    		 COc1cc(O)c(cc1CC=C(C)C)C(=O)C=Cc2ccc(O)c
    c2; COc1cc(O)c(cc1CC=C(C)C)C(=O)/C=C/c2c
    cc(O)cc2; CC(=CCc1cc(c(cc1OC)O)C(=O)C=Cc
    2ccc(cc2)O)C; O=C(c1c(O)cc(OC)c(c1)C\C=C
    (/C)C)\C=C\c2ccc(O)cc2; CC(=CCc1cc(c(cc1
    OC)O)C(=O)\C=C\c2ccc(cc2)O)C    		 (2E)-1-[2-hydroxy-4-methoxy-5-(3-methylbut-2-en-1-yl)phenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one;
    (E)-1-[2-hydroxy-4-methoxy-5-(3-methylbut-2-enyl)phenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one
    16233
    BVM    		 1 C36 H34 Cl N7 O7 InChI=1S/C36H34ClN7O7/c1-
    2-51-36(50)24-5-4-17-42(2
    0-24)34(47)29-7-3-6-28-27
    (29)16-18-43(32(28)33(46)
    39-26-12-8-22(9-13-26)35(
    48)49)31(45)15-10-23-19-2
    5(37)11-14-30(23)44-21-38
    -40-41-44/h3,6-15,19,21,2
    4,32H,2,4-5,16-18,20H2,1H
    3,(H,39,46)(H,48,49)/b15-
    10+/t24-,32-/m0/s1;
    ZDVKEWAKPHMOKV-WTBNABMMSA-N    		 CCOC(=O)C1CCCN(C1)C(=O)c2cccc3c2CCN(C3C(
    =O)Nc4ccc(cc4)C(=O)O)C(=O)C=Cc5cc(ccc5n6
    cnnn6)Cl; CCOC(=O)[C@H]1CCCN(C1)C(=O)c2c
    ccc3c2CCN([C@@H]3C(=O)Nc4ccc(cc4)C(=O)O)
    C(=O)/C=C/c5cc(ccc5n6cnnn6)Cl; CCOC(=O)[
    C@H]1CCCN(C1)C(=O)c2cccc3[C@H](N(CCc23)C
    (=O)\C=C\c4cc(Cl)ccc4n5cnnn5)C(=O)Nc6ccc
    (cc6)C(O)=O; CCOC(=O)[CH]1CCCN(C1)C(=O)c
    2cccc3[CH](N(CCc23)C(=O)C=Cc4cc(Cl)ccc4n
    5cnnn5)C(=O)Nc6ccc(cc6)C(O)=O    		 4-[[(1~{S})-2-[(~{E})-3-[5-chloranyl-2-(1,2,3,4-tetrazol-1-yl)phenyl]prop-2-enoyl]-5-[(3~{S})-3-ethoxycarbonylpiperidin-1-yl]carbonyl-3,4-dihydro-1~{H}-isoquinolin-1-yl]carbonylamino]benzoic acid
    16234
    BVN
    ZINC000008782981    		 1 C22 H27 N3 O5 InChI=1S/C22H27N3O5/c1-3-
    24(4-2)15-16-30-22(27)18-
    5-9-19(10-6-18)23-14-13-2
    1(26)17-7-11-20(12-8-17)2
    5(28)29/h5-12,23H,3-4,13-
    16H2,1-2H3;
    GUFSHTOIIPHZRF-UHFFFAOYSA-N    		 CCN(CC)CCOC(=O)c1ccc(NCCC(=O)c2ccc(cc2)[
    N+]([O-])=O)cc1; CCN(CC)CCOC(=O)c1ccc(cc
    1)NCCC(=O)c2ccc(cc2)[N+](=O)[O-]    		 2-(diethylamino)ethyl 4-((3-(4-nitrophenyl)-3-oxopropyl)amino)benzoate
    16235
    BVO
    CHEMBL4637493    		 1 C23 H13 F2 N3 O3 InChI=1S/C23H13F2N3O3/c24
    -17-9-14(10-18(25)19(17)1
    3-5-3-4-12(8-13)11-29)28-
    21-20(26-27-28)22(30)15-6
    -1-2-7-16(15)23(21)31/h1-
    10,29H,11H2;
    INHJBTZMBKOVDA-UHFFFAOYSA-N    		 OCc1cccc(c1)c2c(F)cc(cc2F)n3nnc4C(=O)c5c
    cccc5C(=O)c34; c1ccc2c(c1)C(=O)c3c(n(nn3
    )c4cc(c(c(c4)F)c5cccc(c5)CO)F)C2=O    		 3-[3,5-bis(fluoranyl)-4-[3-(hydroxymethyl)phenyl]phenyl]benzo[f]benzotriazole-4,9-dione
    16236
    BVP
    CHEMBL1231519
    DB04438    		 16 C11 H14 Br N2 O8 P InChI=1S/C11H14BrN2O8P/c1
    2-2-1-6-4-14(11(17)13-10(
    6)16)9-3-7(15)8(22-9)5-21
    -23(18,19)20/h1-2,4,7-9,1
    5H,3,5H2,(H,13,16,17)(H2,
    18,19,20)/b2-1+/t7-,8+,9+
    /m0/s1;
    LKWCVKAHHUJPQO-PIXDULNESA-N    		 C1[C@@H]([C@H](O[C@H]1N2C=C(C(=O)NC2=O)\
    C=C\Br)COP(=O)(O)O)O; O[CH]1C[CH](O[CH]1
    CO[P](O)(O)=O)N2C=C(C=CBr)C(=O)NC2=O; C1
    C(C(OC1N2C=C(C(=O)NC2=O)C=CBr)COP(=O)(O)
    O)O; O[C@H]1C[C@@H](O[C@@H]1CO[P](O)(O)=
    O)N2C=C(\C=C\Br)C(=O)NC2=O; Br[C@H]=CC=1
    C(=O)NC(=O)N(C=1)C2OC(C(O)C2)COP(=O)(O)O    		 (E)-5-(2-BROMOVINYL)-2'-DEOXYURIDINE-5'-MONOPHOSPHATE;
    BVDU-MP
    16237
    BVQ    		 38 C57 H82 Co N16 O14 P InChI=1S/C57H83N16O14P.Co
    /c1-26-42-29(10-13-36(59)
    76)53(3,4)34(70-42)20-32-
    28(9-12-35(58)75)55(6,21-
    39(62)79)48(69-32)27(2)43
    -30(11-14-37(60)77)56(7,2
    2-40(63)80)57(8,72-43)49-
    31(19-38(61)78)54(5,47(26
    )71-49)16-15-41(81)65-17-
    18-85-88(83,84)87-46-33(2
    3-74)86-52(45(46)82)73-25
    -68-51-44(73)50(64)66-24-
    67-51;/h20,24-25,28-31,33
    ,45-46,49,52,74,82H,9-19,
    21-23H2,1-8H3,(H17,58,59,
    60,61,62,63,64,65,66,67,6
    9,70,71,72,75,76,77,78,79
    ,80,81,83,84);/q;+6/p-1/t
    28-,29-,30-,31+,33-,45-,4
    6-,49-,52+,54-,55+,56+,57
    +;/m1./s1;
    XZMFKDUDYMLUGK-GVNDBXLGSA-M    		 CC1=C2C(C(C3=CC4=[N+]5C(=C(C6=[N+]7[Co+2
    ]5(N32)[N+]8=C1C(C(C8C7(C(C6CCC(=O)N)(C)
    CC(=O)N)C)CC(=O)N)(C)CCC(=O)NCCOP(=O)(O)
    OC9C(OC(C9O)n1cnc2c1c(ncn2)N)CO)C)C(C4CC
    C(=O)N)(C)CC(=O)N)(C)C)CCC(=O)N; CC1=C2[
    C@@H](CCC(N)=O)C(C)(C)C3=CC4=[N@+]5C(=C(
    C)C6=[N@+]7[C@@](C)([C@H]8[C@H](CC(N)=O)
    [C@@](C)(CCC(=O)NCCO[P](O)(=O)O[C@H]9[C@
    @H](O)[C@H](O[C@@H]9CO)n%10cnc%11ncnc(N)
    c%10%11)C1=[N@+]8[Co@++]57[N@]23)[C@@](C
    )(CC(N)=O)[C@@H]6CCC(N)=O)[C@@](C)(CC(N)
    =O)[C@@H]4CCC(N)=O; CC1=C2[C@@]([C@@H](C
    3=[N+]2[Co@@+2]45N6C(=C3)C([C@@H](C6=C(C
    7=[N+]4[C@H]([C@@H]([C@@]7(C)CCC(=O)NCCO
    P(=O)(O)O[C@@H]8[C@H](O[C@@H]([C@@H]8O)n
    9cnc2c9c(ncn2)N)CO)CC(=O)N)[C@@]2([N+]5=
    C1[C@H]([C@]2(C)CC(=O)N)CCC(=O)N)C)C)CCC
    (=O)N)(C)C)CCC(=O)N)(C)CC(=O)N; CC1=C2[C
    H](CCC(N)=O)C(C)(C)C3=CC4=[N+]5C(=C(C)C6
    =[N+]7[C](C)([CH]8[CH](CC(N)=O)[C](C)(CC
    C(=O)NCCO[P](O)(=O)O[CH]9[CH](O)[CH](O[C
    H]9CO)n%10cnc%11ncnc(N)c%10%11)C1=[N+]8[
    Co++]57[N]23)[C](C)(CC(N)=O)[CH]6CCC(N)=
    O)[C](C)(CC(N)=O)[CH]4CCC(N)=O    		 NORPSEUDO-B12
    16238
    BVR    		 4 C27 H36 B N2 O9 S InChI=1S/C27H36BN2O9S/c1-
    18(2)15-30(40(35,36)21-10
    -8-20(9-11-21)28(33)34)16
    -24(31)23(14-19-6-4-3-5-7
    -19)29-27(32)39-25-17-38-
    26-22(25)12-13-37-26/h3-1
    1,18,22-26,31,33H,12-17H2
    ,1-2H3,(H,29,32)/t22-,23-
    ,24+,25-,26+/m0/s1;
    QKKZROKMILDVQY-HEXNFIEUSA-N    		 B(=O)(c1ccc(cc1)S(=O)(=O)N(C[C@H]([C@H](
    Cc2ccccc2)NC(=O)O[C@H]3CO[C@@H]4[C@H]3CC
    O4)O)CC(C)C)O; CC(C)CN(C[CH](O)[CH](Cc1c
    cccc1)NC(=O)O[CH]2CO[CH]3OCC[CH]23)[S](=
    O)(=O)c4ccc(cc4)[B](O)=O; B(=O)(c1ccc(cc
    1)S(=O)(=O)N(CC(C)C)CC(C(Cc2ccccc2)NC(=O
    )OC3COC4C3CCO4)O)O; 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)c4ccc(cc4)[B](O)=O
    16239
    BVS
    ZINC000100006608    		 1 C11 H10 O4 InChI=1S/C11H10O4/c1-7-2-
    4-8(5-3-7)9(12)6-10(13)11
    (14)15/h2-6,13H,1H3,(H,14
    ,15)/b10-6-;
    HTHFQYJFCHROLP-POHAHGRESA-N    		 Cc1ccc(cc1)C(=O)/C=C(O)/C(O)=O; Cc1ccc(c
    c1)C(=O)C=C(O)C(O)=O; Cc1ccc(cc1)C(=O)C=
    C(C(=O)O)O; Cc1ccc(cc1)C(=O)/C=C(/C(=O)O
    )\O; C(/C(c1ccc(C)cc1)=O)=C(\C(O)=O)O    		 (2Z)-2-hydroxy-4-(4-methylphenyl)-4-oxobut-2-enoic acid
    16240
    BVT    		 8 C47 H63 N11 O19 P2 S InChI=1S/C47H63N11O19P2S/
    c1-25(2)55-43(65)31(18-27
    -19-49-29-13-7-6-12-28(27
    )29)56-42(64)30(57-46(66)
    71-20-26-10-4-3-5-11-26)1
    4-8-9-16-53-47(54-17-15-3
    4(59)60)76-39-37(62)33(75
    -45(39)80-47)22-73-79(69,
    70)77-78(67,68)72-21-32-3
    6(61)38(63)44(74-32)58-24
    -52-35-40(48)50-23-51-41(
    35)58/h3-7,10-13,19,23-25
    ,30-33,36-39,44-45,49,53-
    54,61-63H,8-9,14-18,20-22
    H2,1-2H3,(H,55,65)(H,56,6
    4)(H,57,66)(H,59,60)(H,67
    ,68)(H,69,70)(H2,48,50,51
    )/t30-,31-,32+,33+,36+,37
    +,38+,39+,44+,45+,47-/m0/
    s1;
    YXTVLLWQDXVSFE-WDVUSYHVSA-N    		 CC(C)NC(=O)C(Cc1c[nH]c2c1cccc2)NC(=O)C(C
    CCCNC3(OC4C(C(OC4S3)COP(=O)(O)OP(=O)(O)O
    CC5C(C(C(O5)n6cnc7c6ncnc7N)O)O)O)NCCC(=O
    )O)NC(=O)OCc8ccccc8; CC(C)NC(=O)[C@H](Cc
    1c[nH]c2ccccc12)NC(=O)[C@H](CCCCN[C@]3(N
    CCC(O)=O)O[C@@H]4[C@H](O)[C@@H](CO[P](O)
    (=O)O[P](O)(=O)OC[C@H]5O[C@H]([C@H](O)[C
    @@H]5O)n6cnc7c(N)ncnc67)O[C@@H]4S3)NC(=O
    )OCc8ccccc8; CC(C)NC(=O)[C@H](Cc1c[nH]c2
    c1cccc2)NC(=O)[C@H](CCCCN[C@@]3(O[C@@H]4
    [C@@H]([C@H](O[C@@H]4S3)COP(=O)(O)OP(=O)
    (O)OC[C@@H]5[C@H]([C@H]([C@@H](O5)n6cnc7
    c6ncnc7N)O)O)O)NCCC(=O)O)NC(=O)OCc8ccccc
    8; CC(C)NC(=O)[CH](Cc1c[nH]c2ccccc12)NC(
    =O)[CH](CCCCN[C]3(NCCC(O)=O)O[CH]4[CH](O
    )[CH](CO[P](O)(=O)O[P](O)(=O)OC[CH]5O[CH
    ]([CH](O)[CH]5O)n6cnc7c(N)ncnc67)O[CH]4S
    3)NC(=O)OCc8ccccc8    		 3-[[(2~{S},3~{a}~{R},5~{R},6~{R},6~{a}~{R})-5-[[[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxymethyl]-2-[[(5~{S})-6-[[(2~{S})-3-(1~{H}-indol-3-yl)-1-oxidanylidene-1-(propan-2-ylamino)propan-2-yl]amino]-6-oxidanylidene-5-(phenylmethoxycarbonylamino)hexyl]amino]-6-oxidanyl-3~{a},5,6,6~{a}-tetrahydrofuro[2,3-d][1,3]oxathiol-2-yl]amino]propanoic acid
    16241
    BVU
    CHEMBL4646288    		 1 C22 H10 F3 N3 O2 InChI=1S/C22H10F3N3O2/c23
    -15-8-4-3-7-14(15)18-16(2
    4)9-11(10-17(18)25)28-20-
    19(26-27-28)21(29)12-5-1-
    2-6-13(12)22(20)30/h1-10H;
    VMUZFSZBQDZDTG-UHFFFAOYSA-N    		 Fc1ccccc1c2c(F)cc(cc2F)n3nnc4C(=O)c5cccc
    c5C(=O)c34; c1ccc(c(c1)c2c(cc(cc2F)n3c4c
    (nn3)C(=O)c5ccccc5C4=O)F)F    		 3-[3,5-bis(fluoranyl)-4-(2-fluorophenyl)phenyl]benzo[f]benzotriazole-4,9-dione
    16242
    BVV    		 0 C21 H21 N7 O InChI=1S/C21H19N7O/c22-18
    (23)13-3-1-12(2-4-13)11-2
    9-17-10-9-16-21(27-17)28-
    20(26-16)15-7-5-14(6-8-15
    )19(24)25/h1-10H,11H2,(H3
    ,22,23)(H3,24,25)(H,26,27
    ,28)/p+2;
    UDAHUTJVVAQSQI-UHFFFAOYSA-P    		 NC(=[NH2+])c1ccc(COc2ccc3nc([nH]c3n2)c4c
    cc(cc4)C(N)=[NH2+])cc1; c1cc(ccc1COc2ccc
    3c(n2)[nH]c(n3)c4ccc(cc4)C(=[NH2+])N)C(=
    [NH2+])N; c1cc(ccc1/C(N)=[NH2+])COc2nc3c
    (cc2)nc(n3)c4ccc(cc4)\C(=[NH2+])N    		 amino(4-{[(2-{4-[amino(iminio)methyl]phenyl}-3H-imidazo[4,5-b]pyridin-5-yl)oxy]methyl}phenyl)methaniminium
    16243
    BVX    		 2 C33 H36 N4 O6 InChI=1S/C33H36N4O6/c1-7-
    20-19(6)32(42)37-27(20)14
    -25-18(5)23(10-12-31(40)4
    1)29(35-25)15-28-22(9-11-
    30(38)39)17(4)24(34-28)13
    -26-16(3)21(8-2)33(43)36-
    26/h8,13-15,35H,2,7,9-12H
    2,1,3-6H3,(H,36,43)(H,37,
    42)(H,38,39)(H,40,41)/b26
    -13?,27-14-,28-15-;
    OFLCQIQWTPZPJY-IRCLPSFSSA-N    		 CCC1=C(C(=O)NC1=Cc2c(c(c([nH]2)C=C3C(=C(
    C(=N3)C=C4C(=C(C(=O)N4)C=C)C)C)CCC(=O)O)
    CCC(=O)O)C)C; CCC1=C(C)C(=O)NC1=Cc2[nH]c
    (C=C3N=C(C=C4NC(=O)C(=C4C)C=C)C(=C3CCC(O
    )=O)C)c(CCC(O)=O)c2C; CCC\1=C(C(=O)N/C1=
    C\c2c(c(c([nH]2)/C=C\3/C(=C(C(=N3)C=C4C(
    =C(C(=O)N4)C=C)C)C)CCC(=O)O)CCC(=O)O)C)C
    ; CCC1=C(C)C(=O)N\C1=C/c2[nH]c(\C=C3/N=C
    (\C=C4/NC(=O)C(=C4C)C=C)C(=C3CCC(O)=O)C)
    c(CCC(O)=O)c2C    		 3-[2-[(~{Z})-[5-[(4-ethenyl-3-methyl-5-oxidanylidene-pyrrol-2-ylidene)methyl]-3-(3-hydroxy-3-oxopropyl)-4-methyl-pyrrol-2-ylidene]methyl]-5-[(~{Z})-(3-ethyl-4-methyl-5-oxidanylidene-pyrrol-2-ylidene)methyl]-4-methyl-1~{H}-pyrrol-3-yl]propanoic acid;
    Biliverdine IX alpha, bound form
    16244
    BVY
    CHEMBL3968104    		 1 C19 H24 F N5 O S InChI=1S/C19H24FN5OS/c20-
    14-6-4-5-13(9-14)10-25-11
    -15(23-24-25)7-2-1-3-8-17
    -18-16(12-27-17)21-19(26)
    22-18/h4-6,9,11,16-18H,1-
    3,7-8,10,12H2,(H2,21,22,2
    6)/t16-,17-,18-/m0/s1;
    RJRZSEAZACQQJO-BZSNNMDCSA-N    		 c1cc(cc(c1)F)Cn2cc(nn2)CCCCCC3C4C(CS3)NC
    (=O)N4; Fc1cccc(Cn2cc(CCCCC[C@@H]3SC[C@@
    H]4NC(=O)N[C@H]34)nn2)c1; c1cc(cc(c1)F)C
    n2cc(nn2)CCCCC[C@H]3[C@@H]4[C@H](CS3)NC(
    =O)N4; Fc1cccc(Cn2cc(CCCCC[CH]3SC[CH]4NC
    (=O)N[CH]34)nn2)c1; C2(NC1CSC(C1N2)CCCCC
    c4cn(Cc3cccc(c3)F)nn4)=O    		 (3aS,4S,6aR)-4-(5-{1-[(3-fluorophenyl)methyl]-1H-1,2,3-triazol-4-yl}pentyl)tetrahydro-1H-thieno[3,4-d]imidazol-2(3H)-one
    16245
    BVZ    		 1 C21 H25 B N3 O5 S InChI=1S/C21H25BN3O5S/c26
    -22(27,28)20-7-2-1-5-18(2
    0)16-24-11-4-12-25(14-13-
    24)31(29,30)21-8-3-6-17-1
    5-23-10-9-19(17)21/h1-3,5
    -10,15,26-28H,4,11-14,16H
    2/q-1;
    YYSAOPAIYRFUMM-UHFFFAOYSA-N    		 [B-](c1ccccc1CN2CCCN(CC2)S(=O)(=O)c3cccc
    4c3ccnc4)(O)(O)O; O[B-](O)(O)c1ccccc1CN2
    CCCN(CC2)[S](=O)(=O)c3cccc4cnccc34    		 [2-[(4-isoquinolin-5-ylsulfonyl-1,4-diazepan-1-yl)methyl]phenyl]-tris(oxidanyl)boranuide
    16246
    BW0    		 2 C20 H27 N3 O13 P2 InChI=1S/C20H27N3O13P2/c1
    -22-15(21-34-9-12-3-5-13(
    6-4-12)19(26)33-2)7-8-23(
    20(22)27)18-17(25)16(24)1
    4(36-18)10-35-38(31,32)11
    -37(28,29)30/h3-8,14,16-1
    8,24-25H,9-11H2,1-2H3,(H,
    31,32)(H2,28,29,30)/b21-1
    5+/t14-,16-,17-,18-/m1/s1;
    DUDOUSZQLIRFAY-WOXOIZPKSA-N    		 CN1C(=NOCc2ccc(cc2)C(=O)OC)C=CN(C1=O)C3C
    (C(C(O3)COP(=O)(CP(=O)(O)O)O)O)O; COC(=O
    )c1ccc(CON=C2C=CN([CH]3O[CH](CO[P](O)(=O
    )C[P](O)(O)=O)[CH](O)[CH]3O)C(=O)N2C)cc1
    ; COC(=O)c1ccc(CO\N=C\2C=CN([C@@H]3O[C@H
    ](CO[P](O)(=O)C[P](O)(O)=O)[C@@H](O)[C@H
    ]3O)C(=O)N\2C)cc1; CN1/C(=N/OCc2ccc(cc2)
    C(=O)OC)/C=CN(C1=O)[C@H]3[C@@H]([C@@H]([
    C@H](O3)COP(=O)(CP(=O)(O)O)O)O)O    		 [[(2~{R},3~{S},4~{R},5~{R})-5-[(4~{E})-4-[(4-methoxycarbonylphenyl)methoxyimino]-3-methyl-2-oxidanylidene-pyrimidin-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]methylphosphonic acid
    16247
    BW1    		 1 C23 H22 N4 O InChI=1S/C23H22N4O/c24-18
    -8-9-20-21(12-18)26-22(17
    -4-2-1-3-5-17)27-23(20)25
    -13-19-11-16(14-28-19)10-
    15-6-7-15/h1-5,8-9,11-12,
    14-15H,6-7,10,13,24H2,(H,
    25,26,27);
    HXYMFZXSIIYFTR-UHFFFAOYSA-N    		 c1ccc(cc1)c2nc3cc(ccc3c(n2)NCc4cc(co4)CC
    5CC5)N; Nc1ccc2c(NCc3occ(CC4CC4)c3)nc(nc
    2c1)c5ccccc5    		 ~{N}4-[[4-(cyclopropylmethyl)furan-2-yl]methyl]-2-phenyl-quinazoline-4,7-diamine
    16248
    BW2    		 4 C20 H19 N5 O8 S InChI=1S/C20H19N5O8S/c21-
    20-23-14-6-3-11(9-13(14)1
    8(29)24-20)25-34(32,33)12
    -4-1-10(2-5-12)17(28)22-1
    5(19(30)31)7-8-16(26)27/h
    1-6,9,15,25H,7-8H2,(H,22,
    28)(H,26,27)(H,30,31)(H3,
    21,23,24,29);
    ILTMHHAQXFNQFZ-UHFFFAOYSA-N    		 NC1=Nc2ccc(N[S](=O)(=O)c3ccc(cc3)C(=O)NC
    (CCC(O)=O)C(O)=O)cc2C(=O)N1; c1cc(ccc1C(
    =O)NC(CCC(=O)O)C(=O)O)S(=O)(=O)Nc2ccc3c(
    c2)C(=O)NC(=N3)N; c1cc(ccc1C(=O)N[C@@H](
    CCC(=O)O)C(=O)O)S(=O)(=O)Nc2ccc3c(c2)C(=
    O)NC(=N3)N; O=C(O)C(NC(=O)c1ccc(cc1)S(=O
    )(=O)Nc3ccc2N=C(NC(=O)c2c3)N)CCC(=O)O    		 N-(4-{[(2-AMINO-4-OXO-3,4-DIHYDROQUINAZOLIN-6-YL)AMINO]SULFONYL}BENZOYL)GLUTAMIC ACID;
    BW2315U89UC
    16249
    BW3
    CHEMBL2059297
    ZINC000013518823    		 1 C8 H16 O6 InChI=1S/C8H16O6/c1-2-13-
    8-7(12)6(11)5(10)4(3-9)14
    -8/h4-12H,2-3H2,1H3/t4-,5
    -,6+,7-,8+/m1/s1;
    WYUFTYLVLQZQNH-CBQIKETKSA-N    		 CCO[C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)C
    O)O)O)O; CCOC1C(C(C(C(O1)CO)O)O)O; CCO[C
    H]1O[CH](CO)[CH](O)[CH](O)[CH]1O; CCO[C@
    H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O    		 (2~{S},3~{R},4~{S},5~{S},6~{R})-2-ethoxy-6-(hydroxymethyl)oxane-3,4,5-triol;
    Ethyl alpha-D-glucopyranoside
    16250
    BW4
    CHEMBL5274712    		 4 C29 H37 Cl N6 O5 InChI=1S/C29H37ClN6O5/c1-
    17-25(24-18(2)34-41-19(24
    )3)32-26(22-12-21(6-7-23(
    22)30)40-14-20(37)13-31-4
    )33-27(17)36-15-29(16-36)
    8-10-35(11-9-29)28(38)39-
    5/h6-7,12,20,31,37H,8-11,
    13-16H2,1-5H3/t20-/m1/s1;
    OWCOTUVKROVONT-HXUWFJFHSA-N    		 Cc1c(nc(nc1N2CC3(C2)CCN(CC3)C(=O)OC)c4cc
    (ccc4Cl)OCC(CNC)O)c5c(noc5C)C; c1(nc(c(c
    (n1)c2c(C)onc2C)C)N4CC3(CCN(C(OC)=O)CC3)
    C4)c5c(ccc(c5)OCC(O)CNC)Cl; CNC[CH](O)CO
    c1ccc(Cl)c(c1)c2nc(N3CC4(CCN(CC4)C(=O)OC
    )C3)c(C)c(n2)c5c(C)onc5C; Cc1c(nc(nc1N2C
    C3(C2)CCN(CC3)C(=O)OC)c4cc(ccc4Cl)OC[C@@
    H](CNC)O)c5c(noc5C)C; CNC[C@@H](O)COc1cc
    c(Cl)c(c1)c2nc(N3CC4(CCN(CC4)C(=O)OC)C3)
    c(C)c(n2)c5c(C)onc5C    		 methyl 2-[2-{2-chloro-5-[(2R)-2-hydroxy-3-(methylamino)propoxy]phenyl}-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-4-yl]-2,7-diazaspiro[3.5]nonane-7-carboxylate
    16251
    BW5    		 0 C13 H21 N O2 InChI=1S/C13H21NO2/c14-11
    (12(15)16)7-13-4-8-1-9(5-
    13)3-10(2-8)6-13/h8-11H,1
    -7,14H2,(H,15,16)/t8-,9+,
    10-,11-,13-/m0/s1;
    ZAQXSMCYFQJRCQ-FBUUZDRASA-N    		 C1C2CC3CC1CC(C2)(C3)C[C@@H](C(=O)O)N; C1
    C2CC3CC1CC(C2)(C3)CC(C(=O)O)N; N[CH](CC1
    2CC3CC(CC(C3)C1)C2)C(O)=O; N[C@@H](CC12C
    C3CC(CC(C3)C1)C2)C(O)=O    		 (2~{S})-3-(1-adamantyl)-2-azanyl-propanoic acid
    16252
    BW6    		 1 C17 H19 N3 O InChI=1S/C17H19N3O/c1-11-
    17(21)19(2)15-8-5-12(14-4
    -3-9-18-14)10-16(15)20(11
    )13-6-7-13/h3-5,8-11,13,1
    8H,6-7H2,1-2H3/t11-/m1/s1;
    ZSPWREXVPNMKQP-LLVKDONJSA-N    		 C[CH]1N(C2CC2)c3cc(ccc3N(C)C1=O)c4[nH]cc
    c4; C[C@H]1N(C2CC2)c3cc(ccc3N(C)C1=O)c4[
    nH]ccc4; CC1C(=O)N(c2ccc(cc2N1C3CC3)c4cc
    c[nH]4)C; C[C@@H]1C(=O)N(c2ccc(cc2N1C3CC
    3)c4ccc[nH]4)C    		 (3~{R})-4-cyclopropyl-1,3-dimethyl-6-(1~{H}-pyrrol-2-yl)-3~{H}-quinoxalin-2-one
    16253
    BW7    		 4 C22 H29 N5 O3 InChI=1S/C22H29N5O3/c1-15
    (2)27-22-19(13-24-27)21(2
    6-6-8-29-9-7-26)11-20(25-
    22)16-4-3-5-18(10-16)30-1
    4-17(28)12-23/h3-5,10-11,
    13,15,17,28H,6-9,12,14,23
    H2,1-2H3/t17-/m1/s1;
    CPPUUUMUDLYZRX-QGZVFWFLSA-N    		 CC(C)n1ncc2c(cc(nc12)c3cccc(OC[CH](O)CN)
    c3)N4CCOCC4; CC(C)n1ncc2c(cc(nc12)c3cccc
    (OC[C@H](O)CN)c3)N4CCOCC4; CC(C)n1c2c(cn
    1)c(cc(n2)c3cccc(c3)OCC(CN)O)N4CCOCC4; C
    C(C)n1c2c(cn1)c(cc(n2)c3cccc(c3)OC[C@@H]
    (CN)O)N4CCOCC4; C1COCCN1c2cc(nc3c2cnn3C(
    C)C)c4cccc(c4)OCC(O)CN    		 (2R)-1-amino-3-{3-[4-(morpholin-4-yl)-1-(propan-2-yl)-1H-pyrazolo[3,4-b]pyridin-6-yl]phenoxy}propan-2-ol
    16254
    BW8
    CHEMBL4206212    		 2 C22 H18 F2 N4 O5 S InChI=1S/C22H18F2N4O5S/c1
    -25-21(31)18-10-14(6-7-26
    -18)33-13-3-4-17(15(23)9-
    13)28-22(32)27-12-2-5-19(
    16(24)8-12)34-11-20(29)30
    /h2-10H,11H2,1H3,(H,25,31
    )(H,29,30)(H2,27,28,32);
    LUCVAGIVDZCQRA-UHFFFAOYSA-N    		 CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(SCC(O)=O
    )c(F)c3)c(F)c2)ccn1; CNC(=O)c1cc(ccn1)Oc
    2ccc(c(c2)F)NC(=O)Nc3ccc(c(c3)F)SCC(=O)O    		 2-[2-fluoranyl-4-[[2-fluoranyl-4-[2-(methylcarbamoyl)pyridin-4-yl]oxy-phenyl]carbamoylamino]phenyl]sulfanylethanoic acid
    16255
    BW9    		 2 C34 H32 Cr N4 O4 InChI=1S/C34H34N4O4.Cr/c1
    -7-21-17(3)25-13-26-19(5)
    23(9-11-33(39)40)31(37-26
    )16-32-24(10-12-34(41)42)
    20(6)28(38-32)15-30-22(8-
    2)18(4)27(36-30)14-29(21)
    35-25;/h7-8,13-16H,1-2,9-
    12H2,3-6H3,(H4,35,36,37,3
    8,39,40,41,42);/q;+2/p-2/
    b25-13-,26-13-,27-14-,28-
    15-,29-14-,30-15-,31-16-,
    32-16-;;
    QHVIRYFVPKUVCD-RGGAHWMASA-L    		 CC1=C(CCC(O)=O)C2=NC1=Cc3n4[Cr][N]5C(=CC
    6=NC(=Cc4c(C=C)c3C)C(=C6C=C)C)C(=C(CCC(O
    )=O)C5=C2)C; Cc1c2n3c(c1C=C)C=C4C(=C(C5=
    [N]4[Cr]36[N]7=C(C=C8N6C(=C5)C(=C8CCC(=O
    )O)C)C(=C(C7=C2)C)CCC(=O)O)C=C)C; CC1=C(
    CCC(O)=O)C2=NC1=Cc3n4[Cr][N@@]5C(=CC6=NC
    (=Cc4c(C=C)c3C)C(=C6C=C)C)C(=C(CCC(O)=O)
    C5=C2)C    		 Chromium Protoporphyrin IX
    16256
    BWA
    CHEMBL4206641    		 4 C22 H18 N4 O3 InChI=1S/C22H18N4O3/c27-2
    0-18-5-1-2-6-19(18)21(28)
    26(20)14-15-7-9-17(10-8-1
    5)25-22(29)24-13-16-4-3-1
    1-23-12-16/h1-12H,13-14H2
    ,(H2,24,25,29);
    KKBVILNJYCRNQY-UHFFFAOYSA-N    		 c1ccc2c(c1)C(=O)N(C2=O)Cc3ccc(cc3)NC(=O)
    NCc4cccnc4; O=C(NCc1cccnc1)Nc2ccc(CN3C(=
    O)c4ccccc4C3=O)cc2; c1(ccc(cc1)CN3C(=O)c
    2ccccc2C3=O)NC(=O)NCc4cnccc4    		 N-{4-[(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)methyl]phenyl}-N'-[(pyridin-3-yl)methyl]urea
    16257
    BWB    		 0 C8 H15 N O7 InChI=1S/C8H15NO7/c9-3(7(
    13)14)1-15-8-6(12)5(11)4(
    10)2-16-8/h3-6,8,10-12H,1
    -2,9H2,(H,13,14)/t3-,4?,5
    ?,6?,8?/m0/s1;
    JZKWDGBUDUNWAP-SQYPTRDESA-N    		 C1C(C(C(C(O1)OCC(C(=O)O)N)O)O)O; N[CH](C
    OC1OCC(O)C(O)C1O)C(O)=O; C1[C@H](C(C([C@
    H](O1)OC[C@@H](C(=O)O)N)O)O)O; N[C@@H](C
    OC1OCC(O)C(O)C1O)C(O)=O    		 (2~{S})-2-azanyl-3-[(2~{S},5~{R})-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-propanoic acid
    16258
    BWC
    CHEMBL13608
    ZINC000003989258    		 2 C22 H25 F N4 O2 InChI=1S/C22H25FN4O2/c1-1
    3-19(12-17-16-11-15(23)5-
    6-18(16)26-21(17)28)25-14
    (2)20(13)22(29)24-7-10-27
    -8-3-4-9-27/h5-6,11-12,25
    H,3-4,7-10H2,1-2H3,(H,24,
    29)(H,26,28)/b17-12-;
    SRSGVKWWVXWSJT-ATVHPVEESA-N    		 Cc1[nH]c(C=C2C(=O)Nc3ccc(F)cc23)c(C)c1C(
    =O)NCCN4CCCC4; Cc1c([nH]c(c1C(=O)NCCN2CC
    CC2)C)/C=C\3/c4cc(ccc4NC3=O)F; Cc1[nH]c(
    \C=C2/C(=O)Nc3ccc(F)cc23)c(C)c1C(=O)NCCN
    4CCCC4; Cc1c([nH]c(c1C(=O)NCCN2CCCC2)C)C
    =C3c4cc(ccc4NC3=O)F    		 5-[(Z)-(5-fluoranyl-2-oxidanylidene-1H-indol-3-ylidene)methyl]-2,4-dimethyl-N-(2-pyrrolidin-1-ylethyl)-1H-pyrrole-3-carboxamide
    16259
    BWD
    CHEMBL333964
    DB04000    		 7 C7 H8 Br N3 O4 InChI=1S/C7H8BrN3O4/c8-3-
    1-11(2-4(9)6(13)14)7(15)1
    0-5(3)12/h1,4H,2,9H2,(H,1
    3,14)(H,10,12,15)/t4-/m0/
    s1;
    AEKIJKSVXKWGRJ-BYPYZUCNSA-N    		 N[CH](CN1C=C(Br)C(=O)NC1=O)C(O)=O; N[C@@
    H](CN1C=C(Br)C(=O)NC1=O)C(O)=O; C1=C(C(=
    O)NC(=O)N1CC(C(=O)O)N)Br; C1=C(C(=O)NC(=
    O)N1C[C@@H](C(=O)O)N)Br; O=C(O)C(N)CN1C=
    C(Br)C(=O)NC1=O    		 2-AMINO-3-(5-BROMO-2,4-DIOXO-3,4-DIHYDRO-2H-PYRIMIDIN-1-YL)-PROPIONIC ACID;
    BROMO-WILLARDIINE
    16260
    BWE
    CHEMBL4868619    		 1 C24 H22 F N3 O5 S2 InChI=1S/C24H22FN3O5S2/c1
    -4-35(31,32)18-7-5-16(6-8
    -18)22(27-14(2)29)24(30)2
    8-21-11-17(13-34-21)19-9-
    15(12-26)10-20(25)23(19)3
    3-3/h5-11,13,22H,4H2,1-3H
    3,(H,27,29)(H,28,30)/t22-
    /m1/s1;
    YOJMBDUWFJVSKK-JOCHJYFZSA-N    		 CC[S](=O)(=O)c1ccc(cc1)[C@@H](NC(C)=O)C(
    =O)Nc2scc(c2)c3cc(cc(F)c3OC)C#N; CCS(=O)
    (=O)c1ccc(cc1)[C@H](C(=O)Nc2cc(cs2)c3cc(
    cc(c3OC)F)C#N)NC(=O)C; CCS(=O)(=O)c1ccc(
    cc1)C(C(=O)Nc2cc(cs2)c3cc(cc(c3OC)F)C#N)
    NC(=O)C; CC[S](=O)(=O)c1ccc(cc1)[CH](NC(
    C)=O)C(=O)Nc2scc(c2)c3cc(cc(F)c3OC)C#N    		 (2~{R})-2-acetamido-~{N}-[4-(5-cyano-3-fluoranyl-2-methoxy-phenyl)thiophen-2-yl]-2-(4-ethylsulfonylphenyl)ethanamide
    16261
    BWF    		 2 C8 H11 N O5 InChI=1S/C8H11NO5/c10-6(4
    -7(11)12)5-2-1-3-9(5)8(13
    )14/h4-5,10H,1-3H2,(H,11,
    12)(H,13,14)/b6-4-/t5-/m0
    /s1;
    ROSCYVZNGZEOEY-YIWIKUPCSA-N    		 C1CC(N(C1)C(=O)O)C(=CC(=O)O)O; OC(=O)C=C
    (O)[CH]1CCCN1C(O)=O; C1C[C@H](N(C1)C(=O)
    O)/C(=C/C(=O)O)/O; OC(=O)\C=C(O)\[C@@H]1
    CCCN1C(O)=O    		 (2S)-2-[(Z)-1,3-bis(oxidanyl)-3-oxidanylidene-prop-1-enyl]pyrrolidine-1-carboxylic acid
    16262
    BWG    		 3 C11 H16 N2 O6 S InChI=1S/C11H18N2O6S/c1-4
    (15)6-2-12-11(20-6)13-10-
    9(18)8(17)7(16)5(3-14)19-
    10/h2,4-5,7-10,14-18H,3H2
    ,1H3,(H,12,13)/t4-,5-,7-,
    8+,9+,10+/m1/s1;
    VVRCICGIWCXPFT-ZMLRDBKSSA-N    		 CC(=O)c1cnc(s1)N[C@@H]2[C@H]([C@H]([C@@H
    ]([C@H](O2)CO)O)O)O; CC(=O)c1sc(N[CH]2O[
    CH](CO)[CH](O)[CH](O)[CH]2O)nc1; CC(=O)c
    1sc(N[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C
    @@H]2O)nc1; O1C(CO)C(O)C(O)C(O)C1Nc2ncc(
    s2)C(O)C; CC(=O)c1cnc(s1)NC2C(C(C(C(O2)C
    O)O)O)O    		 N-{5-[(1R)-1-hydroxyethyl]-1,3-thiazol-2-yl}-alpha-D-mannopyranosylamine;
    N-{5-[(1R)-1-hydroxyethyl]-1,3-thiazol-2-yl}-alpha-D-mannosylamine;
    N-{5-[(1R)-1-hydroxyethyl]-1,3-thiazol-2-yl}-D-mannosylamine;
    N-{5-[(1R)-1-hydroxyethyl]-1,3-thiazol-2-yl}-mannosylamine
    16263
    BWH
    CHEMBL5281137    		 4 C44 H38 N6 O12 InChI=1S/C44H38N6O12/c1-2
    3(22-24-4-14-29(51)15-5-2
    4)39(54)46-27-10-6-26(7-1
    1-27)41(56)50-34(20-21-45
    )43(58)47-28-12-8-25(9-13
    -28)40(55)48-32-18-16-30(
    35(52)37(32)61-2)42(57)49
    -33-19-17-31(44(59)60)36(
    53)38(33)62-3/h4-19,22,34
    ,51-53H,20H2,1-3H3,(H,46,
    54)(H,47,58)(H,48,55)(H,4
    9,57)(H,50,56)(H,59,60)/b
    23-22+/t34-/m0/s1;
    NZSWNNDHPOTJNH-VEJILBAHSA-N    		 COc1c(O)c(ccc1NC(=O)c2ccc(NC(=O)c3ccc(NC
    (=O)[C@H](CC#N)NC(=O)c4ccc(NC(=O)C(/C)=C
    /c5ccc(O)cc5)cc4)cc3)c(OC)c2O)C(O)=O; CC
    (=Cc1ccc(cc1)O)C(=O)Nc2ccc(cc2)C(=O)NC(C
    C#N)C(=O)Nc3ccc(cc3)C(=O)Nc4ccc(c(c4OC)O
    )C(=O)Nc5ccc(c(c5OC)O)C(=O)O; COc1c(O)c(
    ccc1NC(=O)c2ccc(NC(=O)c3ccc(NC(=O)[CH](C
    C#N)NC(=O)c4ccc(NC(=O)C(C)=Cc5ccc(O)cc5)
    cc4)cc3)c(OC)c2O)C(O)=O; C/C(=C\c1ccc(cc
    1)O)/C(=O)Nc2ccc(cc2)C(=O)N[C@@H](CC#N)C
    (=O)Nc3ccc(cc3)C(=O)Nc4ccc(c(c4OC)O)C(=O
    )Nc5ccc(c(c5OC)O)C(=O)O    		 albicidin
    16264
    BWI    		 1 C21 H22 N6 O InChI=1S/C21H22N6O/c1-14-
    18(12-24-27(14)16-5-9-28-
    10-6-16)25-20-23-11-15-3-
    2-4-17(19(15)26-20)21(13-
    22)7-8-21/h2-4,11-12,16H,
    5-10H2,1H3,(H,23,25,26);
    NSRPXCKUNCQCDO-UHFFFAOYSA-N    		 Cc1n(ncc1Nc2ncc3cccc(c3n2)C4(CC4)C#N)C5C
    COCC5; N#CC1(CC1)c1cccc2cnc(nc12)Nc1cnn(
    C2CCOCC2)c1C; Cc1c(cnn1C2CCOCC2)Nc3ncc4c
    ccc(c4n3)C5(CC5)C#N    		 1-(2-{[5-methyl-1-(oxan-4-yl)-1H-pyrazol-4-yl]amino}quinazolin-8-yl)cyclopropane-1-carbonitrile
    16265
    BWJ
    CHEMBL55518    		 1 C7 H9 Cl2 N O6 P2 InChI=1S/C7H9Cl2NO6P2/c8-
    4-1-5(9)3-6(2-4)10-7(17(1
    1,12)13)18(14,15)16/h1-3,
    7,10H,(H2,11,12,13)(H2,14
    ,15,16);
    ALPQLQJFTUXTFT-UHFFFAOYSA-N    		 O[P](O)(=O)C(Nc1cc(Cl)cc(Cl)c1)[P](O)(O)
    =O; c1c(Cl)cc(NC(P(O)(O)=O)P(O)(=O)O)cc1
    Cl; c1c(cc(cc1Cl)Cl)NC(P(=O)(O)O)P(=O)(O
    )O    		 {[(3,5-dichlorophenyl)amino]methylene}bis(phosphonic acid)
    16266
    BWK    		 1 C4 H10 N6 O InChI=1S/C4H8N6O/c1-10-3(
    7-8-9-10)2-4(11)6-5/h2,5H
    2,1H3,(H,6,11)/p+2;
    MVCFGOJWEMLOIP-UHFFFAOYSA-P    		 Cn1nn[nH+]c1CC(=O)N[NH3+]; Cn1c([nH+]nn1
    )CC(=O)N[NH3+]    		 [2-(1-methyl-1,2,3,4-tetrazol-4-ium-5-yl)ethanoylamino]azanium
    16267
    BWL    		 1 C28 H34 F3 N3 O4 InChI=1S/C28H34F3N3O4/c1-
    3-32(4-2)16-17-33(26(36)1
    8-25(35)24-6-5-15-34(24)2
    7(37)38)19-20-7-9-21(10-8
    -20)22-11-13-23(14-12-22)
    28(29,30)31/h7-14,18,24,3
    5H,3-6,15-17,19H2,1-2H3,(
    H,37,38)/b25-18-/t24-/m0/
    s1;
    GTFYUFYLBSPPRI-BUFPPZMGSA-N    		 CCN(CC)CCN(Cc1ccc(cc1)c2ccc(cc2)C(F)(F)F
    )C(=O)C=C(C3CCCN3C(=O)O)O; CCN(CC)CCN(Cc
    1ccc(cc1)c2ccc(cc2)C(F)(F)F)C(=O)/C=C(/[
    C@@H]3CCCN3C(=O)O)\O; CCN(CC)CCN(Cc1ccc(
    cc1)c2ccc(cc2)C(F)(F)F)C(=O)C=C(O)[CH]3C
    CCN3C(O)=O; CCN(CC)CCN(Cc1ccc(cc1)c2ccc(
    cc2)C(F)(F)F)C(=O)\C=C(/O)[C@@H]3CCCN3C(
    O)=O    		 (2S)-2-[(Z)-3-[2-(diethylamino)ethyl-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]amino]-1-oxidanyl-3-oxidanylidene-prop-1-enyl]pyrrolidine-1-carboxylic acid
    16268
    BWM
    CHEMBL4576037    		 1 C13 H16 N4 O InChI=1S/C13H16N4O/c1-9-1
    5-16-10(2)17(9)13-7-5-4-6
    -12(13)8-14-11(3)18/h4-7H
    ,8H2,1-3H3,(H,14,18);
    FLTCDBPTYKZRMD-UHFFFAOYSA-N    		 CC(=O)NCc1ccccc1n2c(C)nnc2C; c2c(c(n1c(n
    nc1C)C)ccc2)CNC(=O)C; Cc1nnc(n1c2ccccc2C
    NC(=O)C)C    		 N-{[2-(3,5-dimethyl-4H-1,2,4-triazol-4-yl)phenyl]methyl}acetamide
    16269
    BWO    		 2 C30 H35 F6 N3 O5 InChI=1S/C30H35F6N3O5/c1-
    3-37(4-2)14-15-38(27(41)1
    7-25(40)24-6-5-13-39(24)2
    8(42)43)18-20-7-9-21(10-8
    -20)23-12-11-22(30(34,35)
    36)16-26(23)44-19-29(31,3
    2)33/h7-12,16-17,24,40H,3
    -6,13-15,18-19H2,1-2H3,(H
    ,42,43)/b25-17+/t24-/m0/s
    1;
    MYCHXHCCMGJMEM-IOCYEQIYSA-N    		 CCN(CC)CCN(Cc1ccc(cc1)c2ccc(cc2OCC(F)(F)
    F)C(F)(F)F)C(=O)C=C(C3CCCN3C(=O)O)O; CCN
    (CC)CCN(Cc1ccc(cc1)c2ccc(cc2OCC(F)(F)F)C
    (F)(F)F)C(=O)/C=C(\[C@@H]3CCCN3C(=O)O)/O
    ; CCN(CC)CCN(Cc1ccc(cc1)c2ccc(cc2OCC(F)(
    F)F)C(F)(F)F)C(=O)\C=C(O)/[C@@H]3CCCN3C(
    O)=O; CCN(CC)CCN(Cc1ccc(cc1)c2ccc(cc2OCC
    (F)(F)F)C(F)(F)F)C(=O)C=C(O)[CH]3CCCN3C(
    O)=O    		 (2S)-2-[(E)-3-[2-(diethylamino)ethyl-[[4-[4-(trifluoromethyl)-2-[2,2,2-tris(fluoranyl)ethoxy]phenyl]phenyl]methyl]amino]-1-oxidanyl-3-oxidanylidene-prop-1-enyl]pyrrolidine-1-carboxylic acid
    16270
    BWP
    DB07501
    ZINC000003581433    		 1 C21 H24 Br N5 O2 InChI=1S/C21H24BrN5O2/c1-
    27(2)13-17(28)14-29-18-10
    -8-16(9-11-18)25-21-23-12
    -19(22)20(26-21)24-15-6-4
    -3-5-7-15/h3-12,17,28H,13
    -14H2,1-2H3,(H2,23,24,25,
    26)/t17-/m0/s1;
    MEIJADBULOETOV-KRWDZBQOSA-N    		 CN(C)C[C@H](O)COc1ccc(Nc2ncc(Br)c(Nc3ccc
    cc3)n2)cc1; Brc1cnc(nc1Nc2ccccc2)Nc3ccc(
    OCC(O)CN(C)C)cc3; CN(C)CC(COc1ccc(cc1)Nc
    2ncc(c(n2)Nc3ccccc3)Br)O; CN(C)C[C@@H](C
    Oc1ccc(cc1)Nc2ncc(c(n2)Nc3ccccc3)Br)O; C
    N(C)C[CH](O)COc1ccc(Nc2ncc(Br)c(Nc3ccccc
    3)n2)cc1    		 (2S)-1-{4-[(4-ANILINO-5-BROMOPYRIMIDIN-2-YL)AMINO]PHENOXY}-3-(DIMETHYLAMINO)PROPAN-2-OL
    16271
    BWQ    		 16 C30 H41 N3 O5 InChI=1S/C30H41N3O5/c1-17
    (2)14-24-27-21(20-11-10-1
    9(15-23(20)31-27)37-18-8-
    6-7-9-18)16-25-28(35)32-2
    2(29(36)33(24)25)12-13-26
    (34)38-30(3,4)5/h10-11,15
    ,17-18,22,24-25,31H,6-9,1
    2-14,16H2,1-5H3,(H,32,35)
    /t22-,24-,25-/m0/s1;
    MVNIRJAHJUCHLD-HVCNVCAESA-N    		 CC(C)C[CH]1N2[CH](Cc3c1[nH]c4cc(OC5CCCC5
    )ccc34)C(=O)N[CH](CCC(=O)OC(C)(C)C)C2=O;
    CC(C)C[C@H]1c2c(c3ccc(cc3[nH]2)OC4CCCC4
    )C[C@@H]5N1C(=O)[C@@H](NC5=O)CCC(=O)OC(C
    )(C)C; CC(C)C[C@@H]1N2[C@@H](Cc3c1[nH]c4
    cc(OC5CCCC5)ccc34)C(=O)N[C@@H](CCC(=O)OC
    (C)(C)C)C2=O; CC(C)CC1c2c(c3ccc(cc3[nH]2
    )OC4CCCC4)CC5N1C(=O)C(NC5=O)CCC(=O)OC(C)
    (C)C    		 ~{tert}-butyl 3-[(2~{S},5~{S},8~{S})-14-cyclopentyloxy-2-(2-methylpropyl)-4,7-bis(oxidanylidene)-3,6,17-triazatetracyclo[8.7.0.0^{3,8}.0^{11,16}]heptadeca-1(10),11,13,15-tetraen-5-yl]propanoate
    16272
    BWR
    CHEMBL2431997
    ZINC000096933955    		 2 C20 H23 N5 O2 S InChI=1S/C20H23N5O2S/c21-
    15-5-7-25(8-6-15)10-14-3-
    1-13(2-4-14)9-22-18(26)16
    -11-28-20-17(16)19(27)23-
    12-24-20/h1-4,11-12,15H,5
    -10,21H2,(H,22,26)(H,23,2
    4,27);
    ONQHIHGODGGUGU-UHFFFAOYSA-N    		 c1cc(ccc1CNC(=O)c2csc3c2C(=O)NC=N3)CN4CC
    C(CC4)N; NC1CCN(CC1)Cc2ccc(CNC(=O)c3csc4
    N=CNC(=O)c34)cc2    		 ~{N}-[[4-[(4-azanylpiperidin-1-yl)methyl]phenyl]methyl]-4-oxidanylidene-3~{H}-thieno[2,3-d]pyrimidine-5-carboxamide
    16273
    BWS    		 4 C10 H17 N3 O6 InChI=1S/C10H17N3O6/c1-5(
    9(17)12-4-8(15)16)13-7(14
    )3-2-6(11)10(18)19/h5-6H,
    2-4,11H2,1H3,(H,12,17)(H,
    13,14)(H,15,16)(H,18,19)/
    t5-,6-/m0/s1;
    RPVCUZZJCXVVDW-WDSKDSINSA-N    		 NC(CCC(=O)NC(C(NCC(=O)O)=O)C)C(=O)O; C[C
    H](NC(=O)CC[CH](N)C(O)=O)C(=O)NCC(O)=O;
    C[C@H](NC(=O)CC[C@H](N)C(O)=O)C(=O)NCC(O
    )=O; C[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H
    ](C(=O)O)N; CC(C(=O)NCC(=O)O)NC(=O)CCC(C
    (=O)O)N    		 L-gamma-glutamyl-L-alanylglycine
    16274
    BWT    		 1 C8 H9 N6 O InChI=1S/C8H8N6O/c9-10-8(
    15)6-3-1-5(2-4-6)7-11-13-
    14-12-7/h1-4H,9H2,(H,10,1
    5)(H,11,12,13,14)/p+1;
    CCKNKILAFRZWPA-UHFFFAOYSA-O    		 [NH3+]NC(=O)c1ccc(cc1)c2n[nH]nn2; c1cc(c
    cc1c2n[nH]nn2)C(=O)N[NH3+]    		 [[4-(2~{H}-1,2,3,4-tetrazol-5-yl)phenyl]carbonylamino]azanium
    16275
    BWU    		 9 C44 H28 Co N4 InChI=1S/C44H28N4.Co/c1-5
    -13-29(14-6-1)41-37-25-21
    -33(45-37)34-23-27-39(47-
    34)43(31-17-9-3-10-18-31)
    44(32-19-11-4-12-20-32)40
    -28-24-36(48-40)35-22-26-
    38(46-35)42(41)30-15-7-2-
    8-16-30;/h1-28H;/q-2;+2/b
    34-33-,36-35-,41-37-,42-3
    8-,42-41-,43-39-,44-40-,4
    4-43-;;
    PWICVPBSZDUOSZ-LIDSSYNJSA-N    		 c1ccc(cc1)C2=C(C3=[N]4C(=C5C=CC6=C(C(=C7
    C=CC8=[N]7[Co]4(N56)n9c8ccc92)c1ccccc1)c
    1ccccc1)C=C3)c1ccccc1; [Co]1n2c3ccc2C(=C
    (c4ccccc4)C5=NC(=C6C=CC(=C(c7ccccc7)C(=C
    8C=CC3=N8)c9ccccc9)[N]16)C=C5)c%10ccccc%
    10; [Co]1n2c3ccc2C(=C(c4ccccc4)C5=NC(=C6
    C=CC(=C(c7ccccc7)C(=C8C=CC3=N8)c9ccccc9)
    [N@]16)C=C5)c%10ccccc%10    		 Tetraphenylporphycene contating cobalt;
    Co-9,10,19,20-Tetraphenylporphycene
    16276
    BWV
    ZINC000027644247    		 0 C10 H22 N4 O2 InChI=1S/C10H22N4O2/c1-2-
    3-6-13-10(12)14-7-4-5-8(1
    1)9(15)16/h8H,2-7,11H2,1H
    3,(H,15,16)(H3,12,13,14)/
    t8-/m0/s1;
    YITCPSLTHIGDAI-QMMMGPOBSA-N    		 CCCCNC(=N)NCCC[C@H](N)C(O)=O; CCCCNC(=N)
    NCCCC(C(=O)O)N; NC(C(O)=O)CCCN/C(NCCCC)=
    N; [H]/N=C(/NCCCC)\NCCC[C@@H](C(=O)O)N;
    CCCCNC(=N)NCCC[CH](N)C(O)=O    		 N~5~-(N-butylcarbamimidoyl)-L-ornithine
    16277
    BWW
    CHEMBL5285350    		 1 C19 H14 F N O6 S InChI=1S/C19H14FNO6S/c20-
    12-4-7-17(22)16(9-12)11-2
    -1-3-14(8-11)28(26,27)21-
    13-5-6-15(19(24)25)18(23)
    10-13/h1-10,21-23H,(H,24,
    25);
    DDVUKRHRMBDQTD-UHFFFAOYSA-N    		 OC(=O)c1ccc(N[S](=O)(=O)c2cccc(c2)c3cc(F
    )ccc3O)cc1O; c1cc(cc(c1)S(=O)(=O)Nc2ccc(
    c(c2)O)C(=O)O)c3cc(ccc3O)F    		 4-[[3-(5-fluoranyl-2-oxidanyl-phenyl)phenyl]sulfonylamino]-2-oxidanyl-benzoic acid
    16278
    BWX    		 2 C22 H27 N O3 InChI=1S/C22H27NO3/c1-15(
    2)13-18-9-11-19(12-10-18)
    16(3)21(24)23-20(22(25)26
    )14-17-7-5-4-6-8-17/h4-12
    ,15-16,20H,13-14H2,1-3H3,
    (H,23,24)(H,25,26)/t16-,2
    0-/m0/s1;
    DLGZLSXGUQFDHQ-JXFKEZNVSA-N    		 CC(C)Cc1ccc(cc1)[C@H](C)C(=O)N[C@@H](Cc2
    ccccc2)C(O)=O; CC(C)Cc1ccc(cc1)C(C)C(=O)
    NC(Cc2ccccc2)C(=O)O; CC(C)Cc1ccc(cc1)[CH
    ](C)C(=O)N[CH](Cc2ccccc2)C(O)=O; C[C@@H]
    (c1ccc(cc1)CC(C)C)C(=O)N[C@@H](Cc2ccccc2
    )C(=O)O    		 (2S)-2-[[(2S)-2-[4-(2-methylpropyl)phenyl]propanoyl]amino]-3-phenyl-propanoic acid;
    N-(S)-Ibuprofenoyl-L-Phenylalanine
    16279
    BWY
    CHEMBL4175041    		 1 C25 H34 N6 O2 S InChI=1S/C25H34N6O2S/c1-1
    7(2)31-24(26-16-27-31)21-
    15-29-12-13-33-22-7-6-19(
    14-20(22)23(29)28-21)34(3
    2)18-8-10-30(11-9-18)25(3
    ,4)5/h6-7,14-18H,8-13H2,1
    -5H3/t34-/m0/s1;
    HUAOHTKULCUTBL-UMSFTDKQSA-N    		 CC(C)n1c(ncn1)c2cn3c(n2)-c4cc(ccc4OCC3)S
    (=O)C5CCN(CC5)C(C)(C)C; CC(C)n1ncnc1c2cn
    3CCOc4ccc(cc4c3n2)[S](=O)C5CCN(CC5)C(C)(
    C)C; c5nc(c4cn3c(c1c(ccc(c1)S(C2CCN(CC2)
    C(C)(C)C)=O)OCC3)n4)n(n5)C(C)C; CC(C)n1n
    cnc1c2cn3CCOc4ccc(cc4c3n2)[S@@](=O)C5CCN
    (CC5)C(C)(C)C    		 10-[(S)-(1-tert-butylpiperidin-4-yl)sulfinyl]-2-[1-(propan-2-yl)-1H-1,2,4-triazol-5-yl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine
    16280
    BWZ    		 1 C8 H9 N6 O InChI=1S/C8H8N6O/c9-10-8(
    15)6-3-1-2-5(4-6)7-11-13-
    14-12-7/h1-4H,9H2,(H,10,1
    5)(H,11,12,13,14)/p+1;
    TVSYEZIXGSKLBM-UHFFFAOYSA-O    		 [NH3+]NC(=O)c1cccc(c1)c2n[nH]nn2; c1cc(c
    c(c1)C(=O)N[NH3+])c2n[nH]nn2    		 [[3-(2~{H}-1,2,3,4-tetrazol-5-yl)phenyl]carbonylamino]azanium
    16281
    BX0
    CHEMBL4082171
    ZINC000095911954    		 0 C15 H20 O3 InChI=1S/C15H20O3/c1-8-4-
    5-13(16)15(3)7-12-10(6-11
    (8)15)9(2)14(17)18-12/h6,
    8,10,12-13,16H,2,4-5,7H2,
    1,3H3/t8-,10+,12+,13+,15+
    /m0/s1;
    FRNIMDDQCZHAFA-SCFTVSGOSA-N    		 C[C@H]1CC[C@H]([C@]2(C1=C[C@H]3[C@@H](C2
    )OC(=O)C3=C)C)O; C[C@H]1CC[C@@H](O)[C@]2
    (C)C[C@H]3OC(=O)C(=C)[C@H]3C=C12; CC1CCC
    (C2(C1=CC3C(C2)OC(=O)C3=C)C)O; C[CH]1CC[
    CH](O)[C]2(C)C[CH]3OC(=O)C(=C)[CH]3C=C12    		 (3aR,5S,8R,8aR,9aR)-5,8a-dimethyl-3-methylidene-8-oxidanyl-5,6,7,8,9,9a-hexahydro-3aH-benzo[f][1]benzofuran-2-one;
    1beta-Hydroxyalantolactone
    16282
    BX1
    CHEMBL1231522
    ZINC000058660889    		 1 C19 H24 N4 O5 InChI=1S/C19H24N4O5/c1-26
    -14-8-12(9-15(27-2)16(14)
    28-3)13-10-21-17(20)18(22
    -13)23-6-4-11(5-7-23)19(2
    4)25/h8-11H,4-7H2,1-3H3,(
    H2,20,21)(H,24,25);
    FFHSQDAETWTILU-UHFFFAOYSA-N    		 COc1cc(cc(c1OC)OC)c2cnc(c(n2)N3CCC(CC3)C
    (=O)O)N; COc1cc(cc(OC)c1OC)c2cnc(N)c(n2)
    N3CCC(CC3)C(O)=O; O=C(O)C3CCN(c2nc(c1cc(
    OC)c(OC)c(OC)c1)cnc2N)CC3    		 1-[3-amino-6-(3,4,5-trimethoxyphenyl)pyrazin-2-yl]piperidine-4-carboxylic acid
    16283
    BX2
    CHEMBL590730
    ZINC000038798476    		 1 C23 H24 N6 O InChI=1S/C23H24N6O/c1-4-1
    9-10-18(11-20(5-2)27-19)2
    3(21(30)29(3)22(24)28-23)
    17-8-6-7-15(9-17)16-12-25
    -14-26-13-16/h6-14H,4-5H2
    ,1-3H3,(H2,24,28)/t23-/m0
    /s1;
    QQPRKWVAAAEILV-QHCPKHFHSA-N    		 CCc1cc(cc(CC)n1)[C@@]2(N=C(N)N(C)C2=O)c3
    cccc(c3)c4cncnc4; O=C2N(C(=NC2(c1cc(nc(c
    1)CC)CC)c4cccc(c3cncnc3)c4)N)C; CCc1cc(c
    c(n1)CC)C2(C(=O)N(C(=N2)N)C)c3cccc(c3)c4
    cncnc4; CCc1cc(cc(n1)CC)[C@]2(C(=O)N(C(=
    N2)N)C)c3cccc(c3)c4cncnc4; CCc1cc(cc(CC)
    n1)[C]2(N=C(N)N(C)C2=O)c3cccc(c3)c4cncnc
    4    		 (5S)-2-amino-5-(2,6-diethylpyridin-4-yl)-3-methyl-5-(3-pyrimidin-5-ylphenyl)-3,5-dihydro-4H-imidazol-4-one
    16284
    BX3    		 3 C27 H30 N4 O3 InChI=1S/C27H30N4O3/c1-17
    (28)31-12-10-24(11-13-31)
    34-23-8-6-20(7-9-23)25(27
    (32)33)15-18-2-3-19-4-5-2
    1(26(29)30)16-22(19)14-18
    /h2-9,14,16,24-25,28H,10-
    13,15H2,1H3,(H3,29,30)(H,
    32,33)/b28-17+/t25-/m0/s1;
    FZLDAJVXFYWRCX-ISAGNRBTSA-N    		 CC(=N)N1CCC(CC1)Oc2ccc(cc2)[C@H](Cc3ccc4
    ccc(cc4c3)C(=N)N)C(=O)O; CC(=N)N1CCC(CC1
    )Oc2ccc(cc2)[C@H](Cc3ccc4ccc(cc4c3)C(N)=
    N)C(O)=O; O=C(O)C(c2ccc(OC1CCN(C(=[N@H])
    C)CC1)cc2)Cc4cc3cc(C(=[N@H])N)ccc3cc4; C
    C(=N)N1CCC(CC1)Oc2ccc(cc2)C(Cc3ccc4ccc(c
    c4c3)C(=N)N)C(=O)O; CC(=N)N1CCC(CC1)Oc2c
    cc(cc2)[CH](Cc3ccc4ccc(cc4c3)C(N)=N)C(O)
    =O    		 (+)-2-[4-[(-1-ACETIMIDOYL-4-PIPERIDINYL)OXY]-3-(7-AMIDINO-2-NAPHTHYL)PROPIONIC ACID;
    BX5633
    16285
    BX4
    CHEMBL3763967
    ZINC000263620270    		 2 C12 H12 N2 O2 S InChI=1S/C12H12N2O2S/c13-
    11-3-1-2-10(8-11)9-4-6-12
    (7-5-9)17(14,15)16/h1-8H,
    13H2,(H2,14,15,16);
    BJLAHYUZLVYPAA-UHFFFAOYSA-N    		 c1cc(cc(c1)N)c2ccc(cc2)S(=O)(=O)N; Nc1cc
    cc(c1)c2ccc(cc2)[S](N)(=O)=O; S(=O)(N)(=
    O)c1ccc(cc1)c2cccc(c2)N    		 3'-aminobiphenyl-4-sulfonamide
    16286
    BX5    		 1 C5 H11 N6 O InChI=1S/C5H10N6O/c6-7-5(
    12)3-1-2-4-8-10-11-9-4/h1
    -3,6H2,(H,7,12)(H,8,9,10,
    11)/p+1;
    YTERMGVQHHKOIZ-UHFFFAOYSA-O    		 [NH3+]NC(=O)CCCc1n[nH]nn1; C(Cc1n[nH]nn1
    )CC(=O)N[NH3+]    		 [4-(2~{H}-1,2,3,4-tetrazol-5-yl)butanoylamino]azanium
    16287
    BX6
    CHEMBL4454286    		 5 C12 H18 B N O3 S InChI=1S/C12H18BNO3S/c1-9
    (8-18)12(15)14-11(13(16)1
    7)7-10-5-3-2-4-6-10/h2-6,
    9,11,16-18H,7-8H2,1H3,(H,
    14,15)/t9-,11+/m1/s1;
    FYDJFEUAPCQUQY-KOLCDFICSA-N    		 B([C@H](Cc1ccccc1)NC(=O)[C@H](C)CS)(O)O;
    C[CH](CS)C(=O)N[CH](Cc1ccccc1)B(O)O; B(
    C(Cc1ccccc1)NC(=O)C(C)CS)(O)O; C[C@H](CS
    )C(=O)N[C@@H](Cc1ccccc1)B(O)O    		 [(1R)-1-[[(2S)-2-methyl-3-sulfanyl-propanoyl]amino]-2-phenyl-ethyl]boronic acid
    16288
    BX7
    CHEMBL577784
    ZINC000003986669    		 15 C23 H26 I N7 O2 S InChI=1S/C23H26IN7O2S/c24
    -18-15-27-22(30-20(18)25-
    9-5-10-26-21(32)19-8-4-13
    -34-19)28-16-6-3-7-17(14-
    16)29-23(33)31-11-1-2-12-
    31/h3-4,6-8,13-15H,1-2,5,
    9-12H2,(H,26,32)(H,29,33)
    (H2,25,27,28,30);
    VAVXGGRQQJZYBL-UHFFFAOYSA-N    		 Ic1cnc(Nc2cccc(NC(=O)N3CCCC3)c2)nc1NCCCN
    C(=O)c4sccc4; O=C(NCCCNc1nc(ncc1I)Nc3ccc
    c(NC(=O)N2CCCC2)c3)c4sccc4; c1cc(cc(c1)N
    C(=O)N2CCCC2)Nc3ncc(c(n3)NCCCNC(=O)c4ccc
    s4)I    		 N-(3-{[5-iodo-4-({3-[(thiophen-2-ylcarbonyl)amino]propyl}amino)pyrimidin-2-yl]amino}phenyl)pyrrolidine-1-carboxamide
    16289
    BX9
    CHEMBL4453017    		 5 C11 H15 B F N O3 S InChI=1S/C11H15BFNO3S/c1-
    7(6-18)11(15)14-10(12(16)
    17)8-2-4-9(13)5-3-8/h2-5,
    7,10,16-18H,6H2,1H3,(H,14
    ,15)/t7-,10+/m1/s1;
    CDDJMEDWZMPIRW-XCBNKYQSSA-N    		 C[C@H](CS)C(=O)N[C@H](B(O)O)c1ccc(F)cc1;
    B(C(c1ccc(cc1)F)NC(=O)C(C)CS)(O)O; B([C
    @H](c1ccc(cc1)F)NC(=O)[C@H](C)CS)(O)O; C
    [CH](CS)C(=O)N[CH](B(O)O)c1ccc(F)cc1    		 [(R)-(4-fluorophenyl)-[[(2S)-2-methyl-3-sulfanyl-propanoyl]amino]methyl]boronic acid
    16290
    BXA
    CHEMBL60851
    DB02198
    ZINC000003860231    		 19 C2 H3 Br O2 InChI=1S/C2H3BrO2/c3-1-2(
    4)5/h1H2,(H,4,5);
    KDPAWGWELVVRCH-UHFFFAOYSA-N    		 OC(=O)CBr; C(C(=O)O)Br; BrCC(=O)O bromoacetic acid
    16291
    BXB
    CHEMBL465952
    ZINC000000355432    		 16 C15 H11 Cl2 N O3 InChI=1S/C15H11Cl2NO3/c16
    -10-2-1-3-11(17)14(10)15(
    19)18-7-9-4-5-12-13(6-9)2
    1-8-20-12/h1-6H,7-8H2,(H,
    18,19);
    NMKJFZCBCIUYHI-UHFFFAOYSA-N    		 c1cc(c(c(c1)Cl)C(=O)NCc2ccc3c(c2)OCO3)Cl
    ; Clc1cccc(Cl)c1C(=O)NCc2ccc3OCOc3c2    		 N-(1,3-benzodioxol-5-ylmethyl)-2,6-dichlorobenzamide
    16292
    BXC
    ZINC000058632835    		 0 C25 H50 O5 InChI=1S/C25H50O5/c1-18(2
    )9-6-10-19(3)11-7-12-20(4
    )13-8-14-21(5)15-16-29-25
    -24(28)23(27)22(26)17-30-
    25/h18-28H,6-17H2,1-5H3/t
    19-,20-,21-,22-,23-,24-,2
    5+/m1/s1;
    ZSTFWXWLAGSUTP-RJQIIPCNSA-N    		 CC(C)CCCC(C)CCCC(C)CCCC(C)CCOC1C(C(C(CO1
    )O)O)O; C[C@H](CCC[C@H](C)CCCC(C)C)CCC[C
    @@H](C)CCO[C@@H]1[C@@H]([C@@H]([C@@H](CO
    1)O)O)O; CC(C)CCC[C@@H](C)CCC[C@@H](C)CC
    C[C@@H](C)CCO[C@H]1OC[C@@H](O)[C@@H](O)[
    C@H]1O; O(CCC(C)CCCC(C)CCCC(C)CCCC(C)C)C
    1OCC(O)C(O)C1O; CC(C)CCC[CH](C)CCC[CH](C
    )CCC[CH](C)CCO[CH]1OC[CH](O)[CH](O)[CH]1
    O    		 (3R,7R,11R)-3,7,11,15-tetramethylhexadecyl alpha-D-ribopyranoside
    16293
    BXD
    CHEMBL2048051
    ZINC000084669160    		 4 C28 H38 F4 N2 O5 S InChI=1S/C28H38F4N2O5S/c1
    -5-38-14-24(28(30,31)32)3
    9-23-12-18(11-21(29)25(23
    )33)9-19-15-40(36,37)16-2
    2(26(19)35)34-13-17-7-6-8
    -20(10-17)27(2,3)4/h6-8,1
    0-12,19,22,24,26,34-35H,5
    ,9,13-16,33H2,1-4H3/t19-,
    22+,24-,26+/m1/s1;
    UJZFSYZNJMWXJO-NJONLQHESA-N    		 CCOCC(C(F)(F)F)Oc1cc(cc(c1N)F)CC2CS(=O)(
    =O)CC(C2O)NCc3cccc(c3)C(C)(C)C; CCOC[C@H
    ](C(F)(F)F)Oc1cc(cc(c1N)F)C[C@@H]2CS(=O)
    (=O)C[C@@H]([C@H]2O)NCc3cccc(c3)C(C)(C)C
    ; O=S2(=O)CC(C(O)C(NCc1cccc(c1)C(C)(C)C)
    C2)Cc3cc(F)c(N)c(OC(C(F)(F)F)COCC)c3; CC
    OC[CH](Oc1cc(C[CH]2C[S](=O)(=O)C[CH](NCc
    3cccc(c3)C(C)(C)C)[CH]2O)cc(F)c1N)C(F)(F
    )F; CCOC[C@@H](Oc1cc(C[C@@H]2C[S](=O)(=O
    )C[C@H](NCc3cccc(c3)C(C)(C)C)[C@H]2O)cc(
    F)c1N)C(F)(F)F    		 (3S,4S,5R)-3-(4-amino-3-{[(2R)-3-ethoxy-1,1,1-trifluoropropan-2-yl]oxy}-5-fluorobenzyl)-5-[(3-tert-butylbenzyl)amino]tetrahydro-2H-thiopyran-4-ol 1,1-dioxide
    16294
    BXE    		 1 C4 H9 N6 O InChI=1S/C4H8N6O/c5-6-4(1
    1)2-1-3-7-9-10-8-3/h1-2,5
    H2,(H,6,11)(H,7,8,9,10)/p
    +1;
    YTOFZWXGVLOWNC-UHFFFAOYSA-O    		 C(CC(=O)N[NH3+])c1n[nH]nn1; [NH3+]NC(=O)
    CCc1n[nH]nn1    		 [3-(2~{H}-1,2,3,4-tetrazol-5-yl)propanoylamino]azanium
    16295
    BXF    		 2 C5 H9 F O4 InChI=1S/C5H9FO4/c6-3-4(8
    )2(7)1-10-5(3)9/h2-5,7-9H
    ,1H2/t2-,3-,4+,5-/m1/s1;
    YVMHSZGJGHRGOD-SQOUGZDYSA-N    		 C1[C@H]([C@@H]([C@H]([C@@H](O1)O)F)O)O;
    O[C@@H]1CO[C@@H](O)[C@H](F)[C@H]1O; O[CH
    ]1CO[CH](O)[CH](F)[CH]1O; C1C(C(C(C(O1)O
    )F)O)O; FC1C(O)C(O)COC1O    		 2-deoxy-2-fluoro-beta-D-xylopyranose;
    2-deoxy-2-fluoro-beta-D-xylose;
    2-deoxy-2-fluoro-D-xylose;
    2-deoxy-2-fluoro-xylose
    16296
    BXG
    CHEMBL5176512    		 2 C17 H12 Cl N3 O4 InChI=1S/C17H12ClN3O4/c1-
    25-11-3-5-15-13(9-11)16(6
    -7-19-15)20-17(22)12-8-10
    (21(23)24)2-4-14(12)18/h2
    -9H,1H3,(H,19,20,22);
    CVTZAGCRUDYUGB-UHFFFAOYSA-N    		 COc1ccc2nccc(NC(=O)c3cc(ccc3Cl)[N+]([O-]
    )=O)c2c1; c1(cc(ccc1Cl)[N+]([O-])=O)C(Nc
    2ccnc3c2cc(cc3)OC)=O; COc1ccc2c(c1)c(ccn
    2)NC(=O)c3cc(ccc3Cl)[N+](=O)[O-]    		 2-chloro-N-(6-methoxyquinolin-4-yl)-5-nitrobenzamide
    16297
    BXH
    CHEMBL1528738
    ZINC000004218258    		 1 C5 H8 N4 O2 InChI=1S/C5H8N4O2/c1-2-11
    -5(10)3-4-6-8-9-7-4/h2-3H
    2,1H3,(H,6,7,8,9);
    NAOHMNNTUFFTBF-UHFFFAOYSA-N    		 CCOC(=O)Cc1n[nH]nn1 ethyl 2-(2~{H}-1,2,3,4-tetrazol-5-yl)ethanoate
    16298
    BXI
    CHEMBL5073571    		 1 C23 H28 Cl2 N6 O2 InChI=1S/C23H28Cl2N6O2/c1
    -23(2,32)13-31-21(25)20(1
    0-27-31)29-22-26-9-15-7-1
    8(24)17(8-19(15)28-22)14-
    3-5-30(6-4-14)16-11-33-12
    -16/h7-10,14,16,32H,3-6,1
    1-13H2,1-2H3,(H,26,28,29);
    MYRFCAOJVUFSNI-UHFFFAOYSA-N    		 CC(C)(O)Cn1ncc(Nc2ncc3cc(Cl)c(cc3n2)C4CC
    N(CC4)C5COC5)c1Cl; CC(C)(Cn1c(c(cn1)Nc2n
    cc3cc(c(cc3n2)C4CCN(CC4)C5COC5)Cl)Cl)O;
    CC(C)(O)Cn1ncc(Nc2nc3cc(C4CCN(CC4)C4COC4
    )c(Cl)cc3cn2)c1Cl    		 1-[5-chloro-4-({6-chloro-7-[1-(oxetan-3-yl)piperidin-4-yl]quinazolin-2-yl}amino)-1H-pyrazol-1-yl]-2-methylpropan-2-ol
    16299
    BXJ    		 1 C34 H37 N7 O4 InChI=1S/C34H37N7O4/c1-22
    -26(6-5-7-29(22)39-32(42)
    23-8-11-25(12-9-23)40-14-
    3-2-4-15-40)30-21-36-33(4
    3)31(38-30)37-24-10-13-27
    (28(35)20-24)34(44)41-16-
    18-45-19-17-41/h5-13,20-2
    1,30H,2-4,14-19,35H2,1H3,
    (H,37,38)(H,39,42);
    DCSDBJGDUKAXOF-UHFFFAOYSA-N    		 Cc1c(NC(=O)c2ccc(cc2)N3CCCCC3)cccc1[CH]4
    C=NC(=O)C(=N4)Nc5ccc(c(N)c5)C(=O)N6CCOCC
    6; Cc1c(NC(=O)c2ccc(cc2)N3CCCCC3)cccc1[C
    @@H]4C=NC(=O)C(=N4)Nc5ccc(c(N)c5)C(=O)N6
    CCOCC6; Cc1c(cccc1NC(=O)c2ccc(cc2)N3CCCC
    C3)C4C=NC(=O)C(=N4)Nc5ccc(c(c5)N)C(=O)N6
    CCOCC6; C1(=NC(C=NC1=O)c4c(c(NC(c3ccc(N2
    CCCCC2)cc3)=O)ccc4)C)Nc6ccc(C(N5CCOCC5)=
    O)c(c6)N    		 N-{3-[(2R)-6-{[3-amino-4-(morpholine-4-carbonyl)phenyl]amino}-5-oxo-2,5-dihydropyrazin-2-yl]-2-methylphenyl}-4-(piperidin-1-yl)benzamide
    16300
    BXK
    CHEMBL4473741    		 1 C12 H19 N O8 InChI=1S/C12H19NO8/c1-6(2
    )5-7(10(16)17)13-12(20)21
    -8(11(18)19)3-4-9(14)15/h
    6-8H,3-5H2,1-2H3,(H,13,20
    )(H,14,15)(H,16,17)(H,18,
    19)/t7-,8+/m1/s1;
    WQDZXAWSGIQGKR-SFYZADRCSA-N    		 CC(C)CC(C(=O)O)NC(=O)OC(CCC(=O)O)C(=O)O;
    CC(C)C[CH](NC(=O)O[CH](CCC(O)=O)C(O)=O)
    C(O)=O; CC(C)C[C@H](C(=O)O)NC(=O)O[C@@H]
    (CCC(=O)O)C(=O)O; CC(C)C[C@@H](NC(=O)O[C
    @@H](CCC(O)=O)C(O)=O)C(O)=O    		 (2~{S})-2-[[(2~{R})-4-methyl-1-oxidanyl-1-oxidanylidene-pentan-2-yl]carbamoyloxy]pentanedioic acid
    16301
    BXL
    ZINC000095920872    		 2 C20 H23 N3 O2 InChI=1S/C20H23N3O2/c21-1
    7-12-8-9-13-18(17)23-20(2
    5)15-7-2-1-6-14-19(24)22-
    16-10-4-3-5-11-16/h1,3-6,
    8-13H,2,7,14-15,21H2,(H,2
    2,24)(H,23,25)/b6-1+;
    WWKBRKDVEBSJBW-LZCJLJQNSA-N    		 c1ccc(cc1)NC(=O)CC=CCCCC(=O)Nc2ccccc2N;
    Nc1ccccc1NC(=O)CCCC=CCC(=O)Nc2ccccc2; Nc
    1ccccc1NC(=O)CCC/C=C/CC(=O)Nc2ccccc2; c1
    ccc(cc1)NC(=O)C/C=C/CCCC(=O)Nc2ccccc2N;
    O=C(Nc1ccccc1N)CCC/C=C/CC(=O)Nc2ccccc2    		 (3E)-N~8~-(2-aminophenyl)-N~1~-phenyloct-3-enediamide
    16302
    BXM
    CHEMBL1973138
    ZINC000063539615    		 1 C34 H37 N5 O4 InChI=1S/C34H37N5O4/c1-22
    -27(7-6-8-28(22)37-31(40)
    23-9-12-26(13-10-23)34(2,
    3)4)25-19-29(33(42)38(5)2
    1-25)36-30-14-11-24(20-35
    -30)32(41)39-15-17-43-18-
    16-39/h6-14,19-21H,15-18H
    2,1-5H3,(H,35,36)(H,37,40
    );
    WHRCWROQSJHEBV-UHFFFAOYSA-N    		 Cc1c(cccc1NC(=O)c2ccc(cc2)C(C)(C)C)C3=CN
    (C(=O)C(=C3)Nc4ccc(cn4)C(=O)N5CCOCC5)C;
    CN1C=C(C=C(Nc2ccc(cn2)C(=O)N3CCOCC3)C1=O
    )c4cccc(NC(=O)c5ccc(cc5)C(C)(C)C)c4C; c4
    (C=3C=C(Nc1ccc(cn1)C(=O)N2CCOCC2)C(=O)N(
    C=3)C)cccc(c4C)NC(=O)c5ccc(cc5)C(C)(C)C    		 4-tert-butyl-N-[2-methyl-3-(1-methyl-5-{[5-(morpholine-4-carbonyl)pyridin-2-yl]amino}-6-oxo-1,6-dihydropyridin-3-yl)phenyl]benzamide
    16303
    BXN
    CHEMBL4532268    		 3 C23 H33 Cl2 N5 O2 S InChI=1S/C23H33Cl2N5O2S/c
    1-16-22(17(2)27(3)26-16)2
    8(4)33(31,32)23-20(24)13-
    18(14-21(23)25)7-5-9-29-1
    1-12-30-10-6-8-19(30)15-2
    9/h13-14,19H,5-12,15H2,1-
    4H3/t19-/m1/s1;
    IMQPHOQRHBIWQQ-LJQANCHMSA-N    		 Cn1nc(C)c(N(C)[S](=O)(=O)c2c(Cl)cc(CCCN3
    CCN4CCC[CH]4C3)cc2Cl)c1C; Cc1c(c(n(n1)C)
    C)N(C)S(=O)(=O)c2c(cc(cc2Cl)CCCN3CCN4CCC
    C4C3)Cl; Cn1nc(C)c(N(C)[S](=O)(=O)c2c(Cl
    )cc(CCCN3CCN4CCC[C@@H]4C3)cc2Cl)c1C; Cc1
    c(c(n(n1)C)C)N(C)S(=O)(=O)c2c(cc(cc2Cl)C
    CCN3CCN4CCC[C@@H]4C3)Cl    		 4-[3-[(8~{a}~{R})-3,4,6,7,8,8~{a}-hexahydro-1~{H}-pyrrolo[1,2-a]pyrazin-2-yl]propyl]-2,6-bis(chloranyl)-~{N}-methyl-~{N}-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide
    16304
    BXO
    ZINC000013514543    		 12 C4 H9 N O InChI=1S/C4H9NO/c1-2-3-4-
    5-6/h4,6H,2-3H2,1H3/b5-4-;
    KGGVGTQEGGOZRN-PLNGDYQASA-N    		 CCCC=NO; CCC\C=N/O; N(/O)=C/CCC (1Z)-butanal oxime;
    n-Butyraldoxime
    16305
    BXP    		 0 C10 H18 O9 InChI=1S/C10H18O9/c11-3-1
    -18-10(8(15)5(3)12)19-4-2
    -17-9(16)7(14)6(4)13/h3-1
    6H,1-2H2/t3-,4-,5+,6+,7-,
    8-,9-,10+/m1/s1;
    LGQKSQQRKHFMLI-SJYYZXOBSA-N    		 C1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2C
    O[C@H]([C@@H]([C@H]2O)O)O)O)O)O; O[CH]1C
    O[CH](O[CH]2CO[CH](O)[CH](O)[CH]2O)[CH](
    O)[CH]1O; O[C@@H]1CO[C@@H](O[C@@H]2CO[C@
    @H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O; O
    (C1COC(O)C(O)C1O)C2OCC(O)C(O)C2O; C1C(C(
    C(C(O1)OC2COC(C(C2O)O)O)O)O)O    		 4-O-beta-D-xylopyranosyl-beta-D-xylopyranose;
    XYLOBIOSE
    16306
    BXQ
    CHEMBL2047912
    ZINC000084653847    		 1 C26 H34 F4 N2 O4 S InChI=1S/C26H34F4N2O4S/c1
    -25(2,3)19-6-4-5-15(9-19)
    12-32-21-14-37(35,36)13-1
    8(24(21)34)8-16-7-17(23(3
    1)20(27)10-16)11-22(33)26
    (28,29)30/h4-7,9-10,18,21
    -22,24,32-34H,8,11-14,31H
    2,1-3H3/t18-,21+,22+,24+/
    m1/s1;
    GCVKLIOGBJALOK-VPJOFFEXSA-N    		 CC(C)(C)c1cccc(c1)CN[C@H]2CS(=O)(=O)C[C@
    H]([C@@H]2O)Cc3cc(c(c(c3)F)N)C[C@@H](C(F
    )(F)F)O; CC(C)(C)c1cccc(CN[CH]2C[S](=O)(
    =O)C[CH](Cc3cc(F)c(N)c(C[CH](O)C(F)(F)F)
    c3)[CH]2O)c1; CC(C)(C)c1cccc(CN[C@H]2C[S
    ](=O)(=O)C[C@@H](Cc3cc(F)c(N)c(C[C@H](O)
    C(F)(F)F)c3)[C@@H]2O)c1; CC(C)(C)c1cccc(
    c1)CNC2CS(=O)(=O)CC(C2O)Cc3cc(c(c(c3)F)N
    )CC(C(F)(F)F)O; O=S2(=O)CC(C(O)C(NCc1ccc
    c(c1)C(C)(C)C)C2)Cc3cc(c(N)c(F)c3)CC(O)C
    (F)(F)F    		 (3S,4S,5R)-3-{4-amino-3-fluoro-5-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]benzyl}-5-[(3-tert-butylbenzyl)amino]tetrahydro-2H-thiopyran-4-ol 1,1-dioxide
    16307
    BXR
    ZINC000098208710    		 0 C9 H10 Cl N5 InChI=1S/C9H10ClN5/c10-8-
    1-2-9(7(5-8)3-4-11)15-6-1
    2-13-14-15/h1-2,5-6H,3-4,
    11H2;
    VMVXFDLIHIAWEH-UHFFFAOYSA-N    		 Clc1cc(c(cc1)n2nnnc2)CCN; NCCc1cc(Cl)ccc
    1n2cnnn2; c1cc(c(cc1Cl)CCN)n2cnnn2    		 2-[5-chloro-2-(1H-tetrazol-1-yl)phenyl]ethanamine
    16308
    BXS
    ZINC000100487028    		 1 C12 H10 O6 InChI=1S/C12H10O6/c13-8(6
    -9(14)12(15)16)7-1-2-10-1
    1(5-7)18-4-3-17-10/h1-2,5
    -6,14H,3-4H2,(H,15,16)/b9
    -6-;
    PXVGKLGOADHWIZ-TWGQIWQCSA-N    		 c1c(C([C@H]=C(C(O)=O)O)=O)cc2c(c1)OCCO2;
    c1cc2c(cc1C(=O)/C=C(/C(=O)O)\O)OCCO2; c
    1cc2c(cc1C(=O)C=C(C(=O)O)O)OCCO2; OC(=O)
    \C(O)=C\C(=O)c1ccc2OCCOc2c1; OC(=O)C(O)=
    CC(=O)c1ccc2OCCOc2c1    		 (2Z)-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-hydroxy-4-oxobut-2-enoic acid
    16309
    BXT    		 0 C7 H14 N2 O4 InChI=1S/C7H14N2O4/c1-3-9
    (2)7(12)13-4-5(8)6(10)11/
    h5H,3-4,8H2,1-2H3,(H,10,1
    1)/t5-/m0/s1;
    UYBASDIYBHKZCX-YFKPBYRVSA-N    		 CCN(C)C(=O)OC[C@@H](C(=O)O)N; CCN(C)C(=O
    )OC[CH](N)C(O)=O; CCN(C)C(=O)OC[C@H](N)C
    (O)=O; CCN(C)C(=O)OCC(C(=O)O)N    		 (2~{S})-2-azanyl-3-[ethyl(methyl)carbamoyl]oxy-propanoic acid
    16310
    BXU
    CHEMBL4545947    		 5 C11 H15 B F N O3 S InChI=1S/C11H15BFNO3S/c1-
    7(6-18)11(15)14-10(12(16)
    17)8-2-4-9(13)5-3-8/h2-5,
    7,10,16-18H,6H2,1H3,(H,14
    ,15)/t7-,10-/m1/s1;
    CDDJMEDWZMPIRW-GMSGAONNSA-N    		 B(C(c1ccc(cc1)F)NC(=O)C(C)CS)(O)O; B([C@
    @H](c1ccc(cc1)F)NC(=O)[C@H](C)CS)(O)O; C
    [C@H](CS)C(=O)N[C@@H](B(O)O)c1ccc(F)cc1;
    C[CH](CS)C(=O)N[CH](B(O)O)c1ccc(F)cc1    		 [(S)-(4-fluorophenyl)-[[(2S)-2-methyl-3-sulfanyl-propanoyl]amino]methyl]boronic acid
    16311
    BXV
    CHEMBL2397148
    ZINC000102712860    		 1 C21 H21 F3 N2 O5 InChI=1S/C21H21F3N2O5/c22
    -21(23,24)31-18-11-5-15(6
    -12-18)26-20(29)25-14-3-9
    -17(10-4-14)30-16-7-1-13(
    2-8-16)19(27)28/h1-2,5-8,
    11-12,14,17H,3-4,9-10H2,(
    H,27,28)(H2,25,26,29)/t14
    -,17-;
    XDVFKCZZXOGEMN-CZIWCDLHSA-N    		 c1cc(ccc1C(=O)O)OC2CCC(CC2)NC(=O)Nc3ccc(
    cc3)OC(F)(F)F; FC(F)(F)Oc1ccc(cc1)NC(NC2
    CCC(CC2)Oc3ccc(cc3)C(O)=O)=O; OC(=O)c1cc
    c(O[CH]2CC[CH](CC2)NC(=O)Nc3ccc(OC(F)(F)
    F)cc3)cc1; OC(=O)c1ccc(O[C@@H]2CC[C@H](C
    C2)NC(=O)Nc3ccc(OC(F)(F)F)cc3)cc1    		 4-{[trans-4-({[4-(trifluoromethoxy)phenyl]carbamoyl}amino)cyclohexyl]oxy}benzoic acid
    16312
    BXW
    ZINC000098208711    		 1 C9 H7 N O3 S InChI=1S/C9H7NO3S/c11-8-4
    -14-7-3-5(9(12)13)1-2-6(7
    )10-8/h1-3H,4H2,(H,10,11)
    (H,12,13);
    PMIQHWMFUZMWOX-UHFFFAOYSA-N    		 OC(=O)c1ccc2NC(=O)CSc2c1; c1cc2c(cc1C(=O
    )O)SCC(=O)N2; O=C(O)c2ccc1c(SCC(=O)N1)c2    		 3-oxo-3,4-dihydro-2H-1,4-benzothiazine-7-carboxylic acid
    16313
    BXX
    ZINC000001530353    		 29 C5 H10 O5 InChI=1S/C5H10O5/c6-1-2-3
    (7)4(8)5(9)10-2/h2-9H,1H2
    /t2-,3-,4+,5-/m1/s1;
    HMFHBZSHGGEWLO-SQOUGZDYSA-N    		 C(C1C(C(C(O1)O)O)O)O; OC[CH]1O[CH](O)[CH
    ](O)[CH]1O; OC[C@H]1O[C@@H](O)[C@@H](O)[
    C@@H]1O; C([C@@H]1[C@H]([C@@H]([C@@H](O1
    )O)O)O)O; OC1C(OC(O)C1O)CO    		 beta-D-arabinofuranose;
    beta-D-arabinose;
    D-arabinose;
    arabinose
    16314
    BXY
    DB01936
    ZINC000003581471    		 57 C5 H10 O5 InChI=1S/C5H10O5/c6-1-2-3
    (7)4(8)5(9)10-2/h2-9H,1H2
    /t2-,3-,4+,5+/m1/s1;
    HMFHBZSHGGEWLO-MBMOQRBOSA-N    		 C([C@@H]1[C@H]([C@@H]([C@H](O1)O)O)O)O;
    OC[C@H]1O[C@H](O)[C@@H](O)[C@@H]1O; C(C1
    C(C(C(O1)O)O)O)O; OC[CH]1O[CH](O)[CH](O)
    [CH]1O; OC1C(OC(O)C1O)CO    		 alpha-D-arabinofuranose;
    alpha-D-arabinose;
    D-arabinose;
    arabinose
    16315
    BXZ
    CHEMBL361078
    DB07502
    ZINC000013583554    		 1 C13 H8 Br N O4 InChI=1S/C13H8BrNO4/c14-9
    -4-8(10(17)5-11(9)18)13-7
    -2-1-6(16)3-12(7)19-15-13
    /h1-5,16-18H;
    LZACPHWPRDKUPK-UHFFFAOYSA-N    		 Oc1ccc2c(onc2c3cc(Br)c(O)cc3O)c1; c1cc2c
    (cc1O)onc2c3cc(c(cc3O)O)Br; Brc3cc(c2noc
    1cc(O)ccc12)c(O)cc3O    		 4-bromo-6-(6-hydroxy-1,2-benzisoxazol-3-yl)benzene-1,3-diol
    16316
    BY0
    CHEMBL4460127    		 2 C14 H18 B N O4 S InChI=1S/C14H18BNO4S/c1-9
    (8-21)14(17)16-13(15(18)1
    9)6-10-7-20-12-5-3-2-4-11
    (10)12/h2-5,7,9,13,18-19,
    21H,6,8H2,1H3,(H,16,17)/t
    9-,13-/m1/s1;
    RHFFZKGRUWBIGC-NOZJJQNGSA-N    		 C[C@H](CS)C(=O)N[C@H](Cc1coc2ccccc12)B(O
    )O; B([C@@H](Cc1coc2c1cccc2)NC(=O)[C@H](
    C)CS)(O)O; B(C(Cc1coc2c1cccc2)NC(=O)C(C)
    CS)(O)O; C[CH](CS)C(=O)N[CH](Cc1coc2cccc
    c12)B(O)O    		 [(1S)-2-(1-benzofuran-3-yl)-1-[[(2S)-2-methyl-3-sulfanyl-propanoyl]amino]ethyl]boronic acid
    16317
    BY1    		 1 C10 H9 N O2 S InChI=1S/C10H9NO2S/c1-9-3
    -5-10(6-4-9)14(12,13)8-2-
    7-11/h2-6,8H,1H3;
    DOEWDSDBFRHVAP-UHFFFAOYSA-N    		 Cc1ccc(cc1)S(=O)(=O)C=CC#N; Cc1ccc(cc1)[
    S](=O)(=O)C=CC#N; Cc1ccc(cc1)S(=O)(=O)/C
    =C/C#N; Cc1ccc(cc1)[S](=O)(=O)/C=C/C#N;
    O=S(=O)(\C=C\C#N)c1ccc(cc1)C    		 3-[(4-methylphenyl)sulfonyl]prop-2-enenitrile;
    BAY 11-7082
    16318
    BY2    		 1 C14 H22 N2 O3 InChI=1S/C14H22N2O3/c1-6-
    16(5)14(18)19-11-7-8-13(1
    7)12(9-11)10(2)15(3)4/h7-
    10,17H,6H2,1-5H3/t10-/m1/
    s1;
    QLWZODGBJZFYGE-SNVBAGLBSA-N    		 CCN(C)C(=O)Oc1ccc(O)c(c1)[CH](C)N(C)C; C
    CN(C)C(=O)Oc1ccc(O)c(c1)[C@@H](C)N(C)C;
    CCN(C)C(=O)Oc1ccc(c(c1)C(C)N(C)C)O; CCN(
    C)C(=O)Oc1ccc(c(c1)[C@@H](C)N(C)C)O    		 [3-[(1~{R})-1-(dimethylamino)ethyl]-4-oxidanyl-phenyl] ~{N}-ethyl-~{N}-methyl-carbamate
    16319
    BY3    		 4 C19 H19 Cl N3 O8 P InChI=1S/C19H19ClN3O8P/c1
    -10-16(24)12(11(7-21-10)9
    -31-32(28,29)30)8-22-15(1
    7(25)26)6-19(20)13-4-2-3-
    5-14(13)23-18(19)27/h2-5,
    7-8,15,24H,6,9H2,1H3,(H,2
    3,27)(H,25,26)(H2,28,29,3
    0)/b22-8+/t15-,19-/m0/s1;
    BXXCZCGSFDLCHB-ABVQHWRVSA-N    		 Cc1c(c(c(cn1)COP(=O)(O)O)C=NC(CC2(c3cccc
    c3NC2=O)Cl)C(=O)O)O; Cc1ncc(CO[P](O)(O)=
    O)c(C=N[C@@H](C[C@@]2(Cl)C(=O)Nc3ccccc23
    )C(O)=O)c1O; Cc1c(c(c(cn1)COP(=O)(O)O)/C
    =N/C(C[C@@]2(c3ccccc3NC2=O)Cl)C(=O)O)O;
    O=P(O)(O)OCc1cnc(C)c(O)c1/C=N/C(CC1(Cl)c
    2ccccc2NC1=O)C(=O)O; Cc1ncc(CO[P](O)(O)=
    O)c(C=N[CH](C[C]2(Cl)C(=O)Nc3ccccc23)C(O
    )=O)c1O    		 (E)-3-[(3S)-3-chloro-2-oxo-2,3-dihydro-1H-indol-3-yl]-N-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methylidene)-L-alanine
    16320
    BY4
    ZINC000100287409    		 1 C9 H10 N2 O InChI=1S/C9H10N2O/c1-5-3-
    2-4-6-7(5)8(10)9(12)11-6/
    h2-4,8H,10H2,1H3,(H,11,12
    )/t8-/m1/s1;
    DXMQUOQQGLIRSR-MRVPVSSYSA-N    		 Cc1cccc2NC(=O)[CH](N)c12; Cc1cccc2c1[C@H
    ](C(=O)N2)N; Cc1cccc2NC(=O)[C@H](N)c12;
    Cc1cccc2c1C(C(=O)N2)N    		 (3R)-3-azanyl-4-methyl-1,3-dihydroindol-2-one
    16321
    BY5
    CHEMBL4126465    		 1 C9 H5 F3 O2 S InChI=1S/C9H5F3O2S/c10-5-
    1-2-6(11)8(12)4(5)3-7(15)
    9(13)14/h1-3,15H,(H,13,14
    )/b7-3-;
    AFXJYTIRLSCBCG-CLTKARDFSA-N    		 c1cc(c(c(c1F)C=C(C(=O)O)S)F)F; c1cc(c(c(
    c1F)/C=C(/C(=O)O)\S)F)F; OC(=O)C(S)=Cc1c
    (F)ccc(F)c1F; OC(=O)\C(S)=C\c1c(F)ccc(F)
    c1F    		 (~{Z})-2-sulfanyl-3-[2,3,6-tris(fluoranyl)phenyl]prop-2-enoic acid
    16322
    BY6
    CHEMBL1231529
    DB12992    		 4 C60 H96 N20 O21 S2 InChI=1S/C60H96N20O21S2/c
    1-25-38(77-51(80-49(25)64
    )30(17-36(63)84)72-18-29(
    62)50(65)90)55(94)79-40(4
    6(31-19-69-24-73-31)99-59
    -48(44(88)42(86)34(20-81)
    98-59)100-58-45(89)47(101
    -60(66)96)43(87)35(21-82)
    97-58)56(95)74-27(3)41(85
    )26(2)52(91)78-39(28(4)83
    )54(93)71-16-9-37-75-33(2
    3-102-37)57-76-32(22-103-
    57)53(92)70-15-8-14-68-12
    -6-5-11-67-13-7-10-61/h19
    ,22-24,26-30,34-35,39-48,
    58-59,67-68,72,81-83,85-8
    9H,5-18,20-21,61-62H2,1-4
    H3,(H2,63,84)(H2,65,90)(H
    2,66,96)(H,69,73)(H,70,92
    )(H,71,93)(H,74,95)(H,78,
    91)(H,79,94)(H2,64,77,80)
    /t26-,27+,28+,29-,30-,34-
    ,35+,39-,40-,41-,42+,43+,
    44-,45-,46-,47-,48-,58+,5
    9-/m0/s1;
    FOUFFVYWFNBHHH-YNGSZULRSA-N    		 Cc1c(nc(nc1N)C(CC(=O)N)NCC(C(=O)N)N)C(=O
    )NC(C(c2c[nH]cn2)OC3C(C(C(C(O3)CO)O)O)OC
    4C(C(C(C(O4)CO)O)OC(=O)N)O)C(=O)NC(C)C(C
    (C)C(=O)NC(C(C)O)C(=O)NCCc5nc(cs5)c6nc(c
    s6)C(=O)NCCCNCCCCNCCCN)O; O=C(N)CC(NCC(C
    (=O)N)N)c1nc(N)c(c(n1)C(=O)NC(C(=O)NC(C)
    C(O)C(C(=O)NC(C(=O)NCCc2nc(cs2)c3nc(C(=O
    )NCCCNCCCCNCCCN)cs3)C(O)C)C)C(OC5OC(CO)C
    (O)C(O)C5OC4OC(CO)C(O)C(OC(=O)N)C4O)c6nc
    nc6)C; Cc1c(nc(nc1N)[C@H](CC(=O)N)NC[C@@
    H](C(=O)N)N)C(=O)N[C@@H]([C@H](c2c[nH]cn
    2)O[C@H]3[C@H]([C@H]([C@@H]([C@@H](O3)CO
    )O)O)O[C@@H]4[C@H]([C@H]([C@@H]([C@H](O4
    )CO)O)OC(=O)N)O)C(=O)N[C@H](C)[C@H]([C@H
    ](C)C(=O)N[C@@H]([C@@H](C)O)C(=O)NCCc5nc
    (cs5)c6nc(cs6)C(=O)NCCCNCCCCNCCCN)O; C[C
    H](O)[CH](NC(=O)[CH](C)[CH](O)[CH](C)NC(
    =O)[CH](NC(=O)c1nc(nc(N)c1C)[CH](CC(N)=O
    )NC[CH](N)C(N)=O)[CH](O[CH]2O[CH](CO)[CH
    ](O)[CH](O)[CH]2O[CH]3O[CH](CO)[CH](O)[C
    H](OC(N)=O)[CH]3O)c4c[nH]cn4)C(=O)NCCc5s
    cc(n5)c6scc(n6)C(=O)NCCCNCCCCNCCCN; C[C@
    @H](O)[C@H](NC(=O)[C@@H](C)[C@H](O)[C@@H
    ](C)NC(=O)[C@@H](NC(=O)c1nc(nc(N)c1C)[C@
    H](CC(N)=O)NC[C@H](N)C(N)=O)[C@@H](O[C@@
    H]2O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]2O[
    C@H]3O[C@H](CO)[C@@H](O)[C@H](OC(N)=O)[C
    @@H]3O)c4c[nH]cn4)C(=O)NCCc5scc(n5)c6scc
    (n6)C(=O)NCCCNCCCCNCCCN    		 [(2S,3R,4R,5S,6S)-2-[(3R,4R,5R,6R)-2-[(1R,2S)-2-[[6-amino-2-[(1S)-3-amino-1-[(2,3-diamino-3-oxopropyl)amino]-3-oxopropyl]-5-methylpyrimidine-4-carbonyl]amino]-3-[[(2S,3R,4R)-5-[[(2R,3S)-1-[2-[4-[4-[3-[4-(3-aminopropylamino)butylamino]propylcarbamoyl]-1,3-thiazol-2-yl]-1,3-thiazol-2-yl]ethylamino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-hydroxy-4-methyl-5-oxopentan-2-yl]amino]-1-(3H-imidazol-4-yl)-3-oxopropoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] carbamate;
    Bleomycin A6
    16323
    BY7
    CHEMBL4084484    		 4 C20 H26 F3 N3 InChI=1S/C20H26F3N3/c1-14
    -9-18(25-19(24)10-14)7-6-
    16-11-15(5-4-8-26(2)3)12-
    17(13-16)20(21,22)23/h9-1
    3H,4-8H2,1-3H3,(H2,24,25);
    CTKGSJUPWJLHAK-UHFFFAOYSA-N    		 FC(F)(F)c1cc(CCCN(C)C)cc(c1)CCc2nc(N)cc(
    c2)C; CN(C)CCCc1cc(CCc2cc(C)cc(N)n2)cc(c
    1)C(F)(F)F; Cc1cc(nc(c1)N)CCc2cc(cc(c2)C
    (F)(F)F)CCCN(C)C    		 6-(2-{3-[3-(dimethylamino)propyl]-5-(trifluoromethyl)phenyl}ethyl)-4-methylpyridin-2-amine
    16324
    BY8
    CHEMBL4216809    		 2 C23 H21 N O3 S InChI=1S/C23H21NO3S/c1-13
    -6-7-15(18-5-3-2-4-17(13)
    18)10-16-11-20(25)24-19(2
    3(26)27)12-28-22(24)21(16
    )14-8-9-14/h2-7,11,14,19H
    ,8-10,12H2,1H3,(H,26,27)/
    t19-/m0/s1;
    XQPUCYFOBBJYCO-IBGZPJMESA-N    		 Cc1ccc(CC2=CC(=O)N3[CH](CSC3=C2C4CC4)C(O
    )=O)c5ccccc15; Cc1ccc(CC2=CC(=O)N3[C@@H]
    (CSC3=C2C4CC4)C(O)=O)c5ccccc15; Cc1ccc(c
    2c1cccc2)CC3=CC(=O)N4C(CSC4=C3C5CC5)C(=O
    )O; Cc1ccc(c2c1cccc2)CC3=CC(=O)N4[C@@H](
    CSC4=C3C5CC5)C(=O)O    		 (3~{R})-8-cyclopropyl-7-[(4-methylnaphthalen-1-yl)methyl]-5-oxidanylidene-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid
    16325
    BY9
    CHEMBL3589062
    ZINC000001539107    		 3 C26 H21 N3 O7 InChI=1S/C26H21N3O7/c30-9
    -14-21(31)22(32)23(33)26(
    36-14)29-13-8-4-2-6-11(13
    )16-18-17(24(34)28-25(18)
    35)15-10-5-1-3-7-12(10)27
    -19(15)20(16)29/h1-8,14,2
    1-23,26-27,30-33H,9H2,(H,
    28,34,35)/t14-,21-,22+,23
    -,26-/m1/s1;
    FAKJOUAYZNXZGV-QCUUGYDUSA-N    		 c1ccc2c(c1)c3c4c(c5c6ccccc6n(c5c3[nH]2)C
    7C(C(C(C(O7)CO)O)O)O)C(=O)NC4=O; c1ccc2c
    (c1)c3c4c(c5c6ccccc6n(c5c3[nH]2)[C@H]7[C
    @@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)C(=O
    )NC4=O; OC[C@H]1O[C@H]([C@H](O)[C@@H](O)
    [C@@H]1O)n2c3ccccc3c4c2c5[nH]c6ccccc6c5c
    7C(=O)NC(=O)c47; c1c7c(ccc1)c3c(c5c(c2C(
    =O)NC(c23)=O)c4ccccc4n5C6OC(C(C(C6O)O)O)
    CO)n7; OC[CH]1O[CH]([CH](O)[CH](O)[CH]1O
    )n2c3ccccc3c4c2c5[nH]c6ccccc6c5c7C(=O)NC
    (=O)c47    		 12-beta-D-glucopyranosyl-12,13-dihydro-5H-indolo[2,3-a]pyrrolo[3,4-c]carbazole-5,7(6H)-dione;
    rebeccamycin analogue
    16326
    BYA
    CHEMBL1231530
    ZINC000000012614    		 1 C10 H11 N O3 InChI=1S/C10H11NO3/c12-9(
    13)6-7-11-10(14)8-4-2-1-3
    -5-8/h1-5H,6-7H2,(H,11,14
    )(H,12,13);
    CWXYHOHYCJXYFQ-UHFFFAOYSA-N    		 c1ccc(cc1)C(=O)NCCC(=O)O; OC(=O)CCNC(=O)
    c1ccccc1; O=C(NCCC(=O)O)c1ccccc1    		 N-(phenylcarbonyl)-beta-alanine
    16327
    BYB    		 5 C19 H18 F2 N6 O2 InChI=1S/C19H18F2N6O2/c20
    -10-5-11-15(26-27-16(11)2
    2-6-10)18-23-7-12(21)17(2
    5-18)24-14-9-3-1-8(2-4-9)
    13(14)19(28)29/h5-9,13-14
    H,1-4H2,(H,28,29)(H,22,26
    ,27)(H,23,24,25)/t8-,9+,1
    3-,14-/m0/s1;
    YCNZDZZTLLGBPM-WAYYCVMKSA-N    		 OC(=O)[C@H]1C2CCC(CC2)[C@@H]1Nc3nc(ncc3F
    )c4n[nH]c5ncc(F)cc45; c1c(cnc2c1c(n[nH]2
    )c3ncc(c(n3)N[C@@H]4[C@H](C5CCC4CC5)C(=O
    )O)F)F; c1c(cnc2c1c(n[nH]2)c3ncc(c(n3)NC
    4C5CCC(C4C(=O)O)CC5)F)F; OC(=O)[CH]1C2CC
    C(CC2)[CH]1Nc3nc(ncc3F)c4n[nH]c5ncc(F)cc
    45    		 (2~{S},3~{S})-3-[[5-fluoranyl-2-(5-fluoranyl-1~{H}-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
    16328
    BYC
    ZINC000008551184    		 23 C28 H40 N7 O17 P3 S InChI=1S/C28H40N7O17P3S/c
    1-28(2,22(38)25(39)31-9-8
    -18(36)30-10-11-56-27(40)
    16-6-4-3-5-7-16)13-49-55(
    46,47)52-54(44,45)48-12-1
    7-21(51-53(41,42)43)20(37
    )26(50-17)35-15-34-19-23(
    29)32-14-33-24(19)35/h3-7
    ,14-15,17,20-22,26,37-38H
    ,8-13H2,1-2H3,(H,30,36)(H
    ,31,39)(H,44,45)(H,46,47)
    (H2,29,32,33)(H2,41,42,43
    )/t17-,20-,21-,22+,26-/m1
    /s1;
    VEVJTUNLALKRNO-TYHXJLICSA-N    		 CC(C)(COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)n2
    cnc3c2ncnc3N)O)OP(=O)(O)O)C(C(=O)NCCC(=O
    )NCCSC(=O)c4ccccc4)O; O=C(SCCNC(=O)CCNC(
    =O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OCC3OC(
    n2cnc1c(ncnc12)N)C(O)C3OP(=O)(O)O)c4cccc
    c4; CC(C)(CO[P@](=O)(O)O[P@@](=O)(O)OC[C
    @@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3
    N)O)OP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCSC(
    =O)c4ccccc4)O; CC(C)(CO[P](O)(=O)O[P](O)
    (=O)OC[CH]1O[CH]([CH](O)[CH]1O[P](O)(O)=
    O)n2cnc3c(N)ncnc23)[CH](O)C(=O)NCCC(=O)N
    CCSC(=O)c4ccccc4; CC(C)(CO[P](O)(=O)O[P]
    (O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O[P
    ](O)(O)=O)n2cnc3c(N)ncnc23)[C@@H](O)C(=O
    )NCCC(=O)NCCSC(=O)c4ccccc4    		 benzoyl coenzyme A
    16329
    BYD
    CHEMBL1979892
    ZINC000004809443    		 0 C8 H8 N2 O4 InChI=1S/C8H8N2O4/c11-7(9
    -13)5-1-2-6(4-3-5)8(12)10
    -14/h1-4,13-14H,(H,9,11)(
    H,10,12);
    YAJCYOUHZABXFT-UHFFFAOYSA-N    		 ONC(=O)c1ccc(cc1)C(=O)NO; c1cc(ccc1C(=O)
    NO)C(=O)NO; c1cc(ccc1C(NO)=O)C(NO)=O    		 N,N'-dihydroxybenzene-1,4-dicarboxamide
    16330
    BYE
    CHEMBL4636079
    ZINC000038330738    		 2 C15 H12 Cl F3 N4 O InChI=1S/C15H12ClF3N4O/c1
    -8(15(17,18)19)6-12-21-13
    -9(14(24)22-12)7-20-23(13
    )11-5-3-2-4-10(11)16/h2-5
    ,7-8H,6H2,1H3,(H,21,22,24
    )/t8-/m0/s1;
    FFPXPXOAFQCNBS-QMMMGPOBSA-N    		 FC(F)(F)C(C)CC1=NC(=O)c2c(N1)n(nc2)c3ccc
    cc3Cl; CC(CC1=NC(=O)c2cnn(c2N1)c3ccccc3C
    l)C(F)(F)F; C[C@@H](CC1=NC(=O)c2cnn(c2N1
    )c3ccccc3Cl)C(F)(F)F; C[CH](CC1=NC(=O)c2
    cnn(c2N1)c3ccccc3Cl)C(F)(F)F    		 1-(2-chlorophenyl)-6-[(2S)-3,3,3-trifluoro-2-methylpropyl]-1,7-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one
    16331
    BYG
    ZINC000058632614    		 2 C22 H32 N6 O10 S2 InChI=1S/C22H32N6O10S2/c2
    3-13(21(34)35)5-6-16(30)2
    5-14(20(33)24-11-17(31)32
    )12-40-22(39-10-4-2-1-3-9
    -29)8-7-15(28(36)37)18-19
    (22)27-38-26-18/h7,13-14,
    29H,1-6,8-12,23H2,(H,24,3
    3)(H,25,30)(H,31,32)(H,34
    ,35)/t13-,14-,22+/m0/s1;
    DZIARIAPFJPVSN-FBJOKTGGSA-N    		 N[CH](CCC(=O)N[CH](CS[C]1(CC=C(c2nonc12)
    [N+]([O-])=O)SCCCCCCO)C(=O)NCC(O)=O)C(O)
    =O; C1C=C(c2c(non2)[C@]1(SCCCCCCO)SC[C@@
    H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N
    )[N+](=O)[O-]; O=C(O)C(N)CCC(=O)NC(C(=O)
    NCC(=O)O)CSC1(SCCCCCCO)c2nonc2C(=CC1)[N+
    ]([O-])=O; N[C@@H](CCC(=O)N[C@@H](CS[C@@
    ]1(CC=C(c2nonc12)[N+]([O-])=O)SCCCCCCO)C
    (=O)NCC(O)=O)C(O)=O; C1C=C(c2c(non2)C1(S
    CCCCCCO)SCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O
    )O)N)[N+](=O)[O-]    		 L-gamma-glutamyl-S-{(4R)-4-[(6-hydroxyhexyl)sulfanyl]-7-nitro-4,5-dihydro-2,1,3-benzoxadiazol-4-yl}-L-cysteinylglycine
    16332
    BYH
    CHEMBL1738777
    ZINC000000034355    		 1 C17 H16 N4 S2 InChI=1S/C17H16N4S2/c1-20
    -14-8-4-5-9-15(14)21(17(2
    0)22)10-11-23-16-18-12-6-
    2-3-7-13(12)19-16/h2-9H,1
    0-11H2,1H3,(H,18,19);
    KDPSGIFCBZTBEZ-UHFFFAOYSA-N    		 CN1C(=S)N(CCSc2[nH]c3ccccc3n2)c4ccccc14;
    S=C2N(c1ccccc1N2CCSc4nc3ccccc3n4)C; CN1
    c2ccccc2N(C1=S)CCSc3[nH]c4ccccc4n3    		 1-[2-(1H-benzimidazol-2-ylsulfanyl)ethyl]-3-methyl-1,3-dihydro-2H-benzimidazole-2-thione
    16333
    BYI
    CHEMBL2158411    		 1 C54 H52 N4 O16 S2 InChI=1S/C54H52N4O16S2/c1
    -51(2,3)73-49(67)55-33-19
    -13-29(14-20-33)43(59)57-
    53(47(63)64)41(31-17-23-3
    5(37(27-31)69-7)71-45(61)
    39-11-9-25-75-39)54(48(65
    )66,58-44(60)30-15-21-34(
    22-16-30)56-50(68)74-52(4
    ,5)6)42(53)32-18-24-36(38
    (28-32)70-8)72-46(62)40-1
    2-10-26-76-40/h9-28,41-42
    H,1-8H3,(H,55,67)(H,56,68
    )(H,57,59)(H,58,60)(H,63,
    64)(H,65,66)/t41-,42+,53+
    ,54-;
    JSLFGFBQFKCNSQ-NHONBVHKSA-N    		 CC(C)(C)OC(=O)Nc1ccc(cc1)C(=O)NC2(C(C(C2
    c3ccc(c(c3)OC)OC(=O)c4cccs4)(C(=O)O)NC(=
    O)c5ccc(cc5)NC(=O)OC(C)(C)C)c6ccc(c(c6)O
    C)OC(=O)c7cccs7)C(=O)O; COc1cc(ccc1OC(=O
    )c2sccc2)[CH]3[C](NC(=O)c4ccc(NC(=O)OC(C
    )(C)C)cc4)([CH](c5ccc(OC(=O)c6sccc6)c(OC
    )c5)[C]3(NC(=O)c7ccc(NC(=O)OC(C)(C)C)cc7
    )C(O)=O)C(O)=O; COc1cc(ccc1OC(=O)c2sccc2
    )[C@@H]3[C@](NC(=O)c4ccc(NC(=O)OC(C)(C)C
    )cc4)([C@H](c5ccc(OC(=O)c6sccc6)c(OC)c5)
    [C@@]3(NC(=O)c7ccc(NC(=O)OC(C)(C)C)cc7)C
    (O)=O)C(O)=O    		 2,4-bis(3-methoxy-4-thiophen-2-ylcarbonyloxy-phenyl)-1,3-bis[[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbonylamino]cyclobutane-1,3-dicarboxylic acid
    16334
    BYJ
    CHEMBL4103382    		 4 C18 H25 N3 InChI=1S/C18H25N3/c1-14-1
    1-17(21-18(19)12-14)9-8-1
    6-6-3-5-15(13-16)7-4-10-2
    0-2/h3,5-6,11-13,20H,4,7-
    10H2,1-2H3,(H2,19,21);
    CUTMJYPBBFYFJH-UHFFFAOYSA-N    		 Cc1cc(nc(c1)N)CCc2cccc(c2)CCCNC; CNCCCc1
    cccc(CCc2cc(C)cc(N)n2)c1; Nc1cc(C)cc(n1)
    CCc2cccc(c2)CCCNC    		 4-methyl-6-(2-{3-[3-(methylamino)propyl]phenyl}ethyl)pyridin-2-amine
    16335
    BYK    		 2 C21 H21 N2 O3 S InChI=1S/C21H20N2O3S/c1-2
    2(2)19-15(10-14-8-5-7-13-
    6-3-4-9-16(13)14)11-18(24
    )23-17(21(25)26)12-27-20(
    19)23/h3-9,11,17H,10,12H2
    ,1-2H3,(H,25,26)/p+1/t17-
    /m0/s1;
    BCEJXMPUFHXHBT-KRWDZBQOSA-O    		 C[NH+](C)C1=C2N([C@@H](CS2)C(=O)O)C(=O)C
    =C1Cc3cccc4c3cccc4; C[NH+](C)C1=C2SC[CH]
    (N2C(=O)C=C1Cc3cccc4ccccc34)C(O)=O; C[NH
    +](C)C1=C2N(C(CS2)C(=O)O)C(=O)C=C1Cc3ccc
    c4c3cccc4; C[NH+](C)C1=C2SC[C@H](N2C(=O)
    C=C1Cc3cccc4ccccc34)C(O)=O    		 [(3~{R})-3-carboxy-7-(naphthalen-1-ylmethyl)-5-oxidanylidene-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridin-8-yl]-dimethyl-azanium
    16336
    BYL    		 2 C25 H29 Cl F2 N6 O2 InChI=1S/C25H29ClF2N6O2/c
    1-14-20(11-30-34(14)21-9-
    25(21,27)28)32-23-29-10-1
    6-7-18(26)17(8-19(16)31-2
    3)15-3-5-33(6-4-15)24(2)1
    3-36-12-22(24)35/h7-8,10-
    11,15,21-22,35H,3-6,9,12-
    13H2,1-2H3,(H,29,31,32)/t
    21-,22+,24-/m1/s1;
    VFCYOTBJVABSBY-AOHZBQACSA-N    		 Cc1n(ncc1Nc2ncc3cc(Cl)c(cc3n2)C4CCN(CC4)
    [C@]5(C)COC[C@@H]5O)[C@@H]6CC6(F)F; Cc1c
    (cnn1[C@@H]2CC2(F)F)Nc3ncc4cc(c(cc4n3)C5
    CCN(CC5)[C@@]6(COC[C@@H]6O)C)Cl; Cc1n(nc
    c1Nc2ncc3cc(Cl)c(cc3n2)C4CCN(CC4)[C]5(C)
    COC[CH]5O)[CH]6CC6(F)F; Cc1c(cnn1C2CC2(F
    )F)Nc3ncc4cc(c(cc4n3)C5CCN(CC5)C6(COCC6O
    )C)Cl; OC1COCC1(C)N1CCC(CC1)c1cc2nc(Nc3c
    nn(C4CC4(F)F)c3C)ncc2cc1Cl    		 (3R,4R)-4-{4-[6-chloro-2-({1-[(1R)-2,2-difluorocyclopropyl]-5-methyl-1H-pyrazol-4-yl}amino)quinazolin-7-yl]piperidin-1-yl}-4-methyloxolan-3-ol
    16337
    BYM
    CHEMBL1231533
    DB07503
    ZINC000033821235    		 1 C11 H5 F2 N O4 S InChI=1S/C11H5F2NO4S/c12-
    11(13)17-6-2-1-5(3-7(6)18
    -11)4-8-9(15)14-10(16)19-
    8/h1-4H,(H,14,15,16)/b8-4
    -;
    SRLVNYDXMUGOFI-YWEYNIOJSA-N    		 c1cc2c(cc1\C=C/3\C(=O)NC(=O)S3)OC(O2)(F)
    F; FC1(F)Oc2ccc(cc2O1)C=C3SC(=O)NC3=O; F
    C1(F)Oc2ccc(cc2O1)/C=C/3SC(=O)NC/3=O; c1
    cc2c(cc1C=C3C(=O)NC(=O)S3)OC(O2)(F)F; O=
    C1C(\SC(=O)N1)=C\c3ccc2OC(F)(F)Oc2c3    		 (5E)-5-[(2,2-DIFLUORO-1,3-BENZODIOXOL-5-YL)METHYLENE]-1,3-THIAZOLIDINE-2,4-DIONE
    16338
    BYN    		 37 C22 H31 N4 O10 P InChI=1S/C22H31N4O10P/c1-
    9-5-11-16-15(10(9)2)22(3,
    4)6-14(29)26(16)17-19(23-
    21(32)24-20(17)31)25(11)7
    -12(27)18(30)13(28)8-36-3
    7(33,34)35/h5,12-14,18,27
    -30H,6-8H2,1-4H3,(H2,33,3
    4,35)(H2,23,24,31,32)/t12
    -,13+,14+,18-/m0/s1;
    BDNVCRCOZIAGID-LWGWVAHUSA-N    		 Cc1cc2c3c(c1C)C(CC(N3C4=C(N2CC(C(C(COP(=
    O)(O)O)O)O)O)N=C(NC4=O)O)O)(C)C; Cc1cc2N
    (C[CH](O)[CH](O)[CH](O)CO[P](O)(O)=O)C3=
    C(N4[CH](O)CC(C)(C)c(c1C)c24)C(=O)NC(=N3
    )O; Cc1cc2c3c(c1C)C(C[C@H](N3C4=C(N2C[C@
    @H]([C@@H]([C@@H](COP(=O)(O)O)O)O)O)N=C(
    NC4=O)O)O)(C)C; Cc1cc2N(C[C@H](O)[C@H](O
    )[C@H](O)CO[P](O)(O)=O)C3=C(N4[C@H](O)CC
    (C)(C)c(c1C)c24)C(=O)NC(=N3)O    		 hydroxylated prenyl-FMN
    16339
    BYO    		 3 C22 H25 N O2 InChI=1S/C22H25NO2/c1-14-
    7-6-10-17-12-11-15(2)22(1
    9(14)17)20(24)18(13-23-21
    (22)25)16-8-4-3-5-9-16/h3
    -5,8-9,11-15,17,19H,6-7,1
    0H2,1-2H3,(H,23,25)/t14-,
    15-,17+,19+,22+/m1/s1;
    BELTVPCRHYWOEN-VSGNJYCOSA-N    		 C[CH]1CCC[CH]2C=C[CH](C)[C]3([CH]12)C(=O
    )NC=C(C3=O)c4ccccc4; CC1CCCC2C1C3(C(C=C2
    )C)C(=O)C(=CNC3=O)c4ccccc4; C[C@@H]1CCC[
    C@@H]2[C@H]1[C@@]3([C@@H](C=C2)C)C(=O)C(
    =CNC3=O)c4ccccc4; C[C@@H]1CCC[C@H]2C=C[C
    @@H](C)[C@@]3([C@@H]12)C(=O)NC=C(C3=O)c4
    ccccc4    		 (3~{S},4'~{R},4'~{a}~{S},6'~{R},8'~{a}~{S})-4',6'-dimethyl-5-phenyl-spiro[1~{H}-pyridine-3,5'-2,3,4,4~{a},6,8~{a}-hexahydro-1~{H}-naphthalene]-2,4-dione
    16340
    BYP
    DB07504
    ZINC000000589075    		 1 C21 H24 Br N5 O2 InChI=1S/C21H24BrN5O2/c1-
    27(2)13-17(28)14-29-18-10
    -8-16(9-11-18)25-21-23-12
    -19(22)20(26-21)24-15-6-4
    -3-5-7-15/h3-12,17,28H,13
    -14H2,1-2H3,(H2,23,24,25,
    26)/t17-/m1/s1;
    MEIJADBULOETOV-QGZVFWFLSA-N    		 CN(C)C[C@@H](O)COc1ccc(Nc2ncc(Br)c(Nc3cc
    ccc3)n2)cc1; Brc1cnc(nc1Nc2ccccc2)Nc3ccc
    (OCC(O)CN(C)C)cc3; CN(C)CC(COc1ccc(cc1)N
    c2ncc(c(n2)Nc3ccccc3)Br)O; CN(C)C[CH](O)
    COc1ccc(Nc2ncc(Br)c(Nc3ccccc3)n2)cc1; CN
    (C)C[C@H](COc1ccc(cc1)Nc2ncc(c(n2)Nc3ccc
    cc3)Br)O    		 (2R)-1-{4-[(4-ANILINO-5-BROMOPYRIMIDIN-2-YL)AMINO]PHENOXY}-3-(DIMETHYLAMINO)PROPAN-2-OL
    16341
    BYR
    CHEMBL3808609
    ZINC000006091875    		 0 C9 H10 Br N O3 InChI=1S/C9H10BrNO3/c10-6
    -3-5(1-2-8(6)12)4-7(11)9(
    13)14/h1-3,7,12H,4,11H2,(
    H,13,14)/t7-/m0/s1;
    HGWOSUKIFQMEIF-ZETCQYMHSA-N    		 c1cc(c(cc1C[C@@H](C(=O)O)N)Br)O; N[CH](C
    c1ccc(O)c(Br)c1)C(O)=O; N[C@@H](Cc1ccc(O
    )c(Br)c1)C(O)=O; Brc1cc(ccc1O)CC(C(=O)O)
    N; c1cc(c(cc1CC(C(=O)O)N)Br)O    		 3-bromo-L-tyrosine
    16342
    BYS
    CHEMBL1231535
    DB02450
    ZINC000012080868    		 2 C19 H18 O6 InChI=1S/C19H18O6/c20-18(
    21)14(8-12-4-2-1-3-5-12)1
    5(19(22)23)9-13-6-7-16-17
    (10-13)25-11-24-16/h1-7,1
    0,14-15H,8-9,11H2,(H,20,2
    1)(H,22,23)/t14-,15-/m0/s
    1;
    ASEJDWRSZYAIOT-GJZGRUSLSA-N    		 c1ccc(cc1)C[C@@H]([C@H](Cc2ccc3c(c2)OCO3
    )C(=O)O)C(=O)O; OC(=O)[CH](Cc1ccccc1)[CH
    ](Cc2ccc3OCOc3c2)C(O)=O; c1ccc(cc1)CC(C(
    Cc2ccc3c(c2)OCO3)C(=O)O)C(=O)O; OC(=O)[C
    @@H](Cc1ccccc1)[C@H](Cc2ccc3OCOc3c2)C(O)
    =O; O=C(O)C(Cc1ccccc1)C(C(=O)O)Cc2ccc3OC
    Oc3c2    		 2-BENZO[1,3]DIOXOL-5-YLMETHYL-3-BENZYL-SUCCINIC ACID
    16343
    BYT
    ZINC000004096827    		 8 C16 H28 N4 O4 S InChI=1S/C16H28N4O4S/c17-
    10(15(22)23)5-3-4-8-18-13
    (21)7-2-1-6-12-14-11(9-25
    -12)19-16(24)20-14/h10-12
    ,14H,1-9,17H2,(H,18,21)(H
    ,22,23)(H2,19,20,24)/t10-
    ,11-,12-,14-/m0/s1;
    BAQMYDQNMFBZNA-MNXVOIDGSA-N    		 C1C2C(C(S1)CCCCC(=O)NCCCCC(C(=O)O)N)NC(=
    O)N2; N[CH](CCCCNC(=O)CCCC[CH]1SC[CH]2NC
    (=O)N[CH]12)C(O)=O; N[C@@H](CCCCNC(=O)CC
    CC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)C(O)=O;
    C1[C@H]2[C@@H]([C@@H](S1)CCCCC(=O)NCCCC
    [C@@H](C(=O)O)N)NC(=O)N2; O=C1NC2C(SCC2N
    1)CCCCC(=O)NCCCCC(C(=O)O)N    		 Biocytin;
    N~6~-{5-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoyl}-L-lysine
    16344
    BYU
    CHEMBL4744686    		 1 C27 H24 Cl2 N6 O3 InChI=1S/C27H24Cl2N6O3/c1
    -5-22(36)33-17-10-6-8-15(
    2)25(17)34-21-12-18(31-14
    -32-21)16-9-7-11-30-27(16
    )35-26-23(28)19(37-3)13-2
    0(38-4)24(26)29/h5-14H,1H
    2,2-4H3,(H,30,35)(H,33,36
    )(H,31,32,34);
    ZQYUWUUBHKOFPC-UHFFFAOYSA-N    		 COc1cc(OC)c(Cl)c(Nc2ncccc2c3cc(Nc4c(C)cc
    cc4NC(=O)C=C)ncn3)c1Cl; Cc1cccc(c1Nc2cc(
    ncn2)c3cccnc3Nc4c(c(cc(c4Cl)OC)OC)Cl)NC(
    =O)C=C    		 N-[2-[[6-[2-[[2,6-bis(chloranyl)-3,5-dimethoxy-phenyl]amino]pyridin-3-yl]pyrimidin-4-yl]amino]-3-methyl-phenyl]prop-2-enamide
    16345
    BYV
    CHEMBL4086997    		 4 C19 H24 N4 InChI=1S/C19H24N4/c1-14-8
    -18(23-19(21)9-14)6-5-16-
    10-15(4-3-7-22-2)11-17(12
    -16)13-20/h8-12,22H,3-7H2
    ,1-2H3,(H2,21,23);
    ZTTVVSIEPMOZBM-UHFFFAOYSA-N    		 Cc1cc(nc(c1)N)CCc2cc(cc(c2)C#N)CCCNC; N#
    Cc1cc(CCCNC)cc(c1)CCc2nc(N)cc(c2)C; CNCC
    Cc1cc(CCc2cc(C)cc(N)n2)cc(c1)C#N    		 3-[2-(6-amino-4-methylpyridin-2-yl)ethyl]-5-[3-(methylamino)propyl]benzonitrile
    16346
    BYW    		 1 C18 H17 F3 N2 O4 InChI=1S/C18H17F3N2O4/c1-
    18(2,26)17(25)22-15(16(24
    )23-27)10-5-3-9(4-6-10)11
    -7-12(19)14(21)13(20)8-11
    /h3-8,15,26-27H,1-2H3,(H,
    22,25)(H,23,24)/t15-/m1/s
    1;
    GXJWGRVAVUCTET-OAHLLOKOSA-N    		 CC(C)(C(=O)NC(c1ccc(cc1)c2cc(c(c(c2)F)F)
    F)C(=O)NO)O; CC(C)(O)C(=O)N[C@@H](C(=O)N
    O)c1ccc(cc1)c2cc(F)c(F)c(F)c2; Fc1cc(cc(
    F)c1F)c1ccc(cc1)C(NC(=O)C(C)(C)O)C(=O)NO
    ; CC(C)(O)C(=O)N[CH](C(=O)NO)c1ccc(cc1)c
    2cc(F)c(F)c(F)c2; CC(C)(C(=O)N[C@H](c1cc
    c(cc1)c2cc(c(c(c2)F)F)F)C(=O)NO)O    		 2-hydroxy-N-[(1R)-2-(hydroxyamino)-2-oxo-1-(3',4',5'-trifluoro[1,1'-biphenyl]-4-yl)ethyl]-2-methylpropanamide
    16347
    BYX    		 0 C10 H12 N2 O4 InChI=1S/C10H12N2O4/c13-9
    (11-15)5-7-1-2-8(4-3-7)6-
    10(14)12-16/h1-4,15-16H,5
    -6H2,(H,11,13)(H,12,14);
    BKDWYNGFJRBIJD-UHFFFAOYSA-N    		 O=C(NO)Cc1ccc(cc1)CC(NO)=O; ONC(=O)Cc1cc
    c(CC(=O)NO)cc1; c1cc(ccc1CC(=O)NO)CC(=O)
    NO    		 2,2'-(1,4-phenylene)bis(N-hydroxyacetamide)
    16348
    BYY    		 4 C10 H16 N2 O3 Se InChI=1S/C10H16N2O3Se/c13
    -8(14)4-2-1-3-7-9-6(5-16-
    7)11-10(15)12-9/h6-7,9H,1
    -5H2,(H,13,14)(H2,11,12,1
    5)/t6-,7-,9-/m0/s1;
    HVUDXAKXEONARI-ZKWXMUAHSA-N    		 O=C1NC2C(N1)C([Se]C2)CCCCC(O)=O; OC(=O)C
    CCC[C@@H]1[Se]C[C@@H]2NC(=O)N[C@H]12; C1
    C2C(C([Se]1)CCCCC(=O)O)NC(=O)N2; C1[C@H]
    2[C@@H]([C@@H]([Se]1)CCCCC(=O)O)NC(=O)N2
    ; OC(=O)CCCC[CH]1[Se]C[CH]2NC(=O)N[CH]12    		 5-[(3aS,4S,6aR)-2-oxohexahydro-1H-selenopheno[3,4-d]imidazol-4-yl]pentanoic acid;
    selenobiotin
    16349
    BYZ
    CHEMBL4440111
    ZINC000000967315    		 44 C3 H3 Br N2 InChI=1S/C3H3BrN2/c4-3-1-
    5-6-2-3/h1-2H,(H,5,6);
    WVGCPEDBFHEHEZ-UHFFFAOYSA-N    		 c1c(cn[nH]1)Br; Brc1c[nH]nc1; Brc1cnnc1 4-bromo-1H-pyrazole
    16350
    BZ0
    ZINC000095920861    		 4 C18 H16 N4 O3 InChI=1S/C18H16N4O3/c19-1
    5-14(20-16(23)13-9-5-2-6-
    10-13)17(24)21-18(25)22(1
    5)11-12-7-3-1-4-8-12/h1-1
    0H,11,19H2,(H,20,23)(H,21
    ,24,25);
    DBKMVZKVOWRXSU-UHFFFAOYSA-N    		 O=C(c1ccccc1)NC2=C(N)N(C(=O)NC2=O)Cc3ccc
    cc3; NC1=C(NC(=O)c2ccccc2)C(=O)NC(=O)N1C
    c3ccccc3; c1ccc(cc1)CN2C(=C(C(=O)NC2=O)N
    C(=O)c3ccccc3)N    		 N-(6-amino-1-benzyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)benzamide
    16351
    BZ1
    CHEMBL220491
    DB01194
    ZINC000003953037    		 4 C12 H21 N3 O5 S3 InChI=1S/C12H21N3O5S3/c1-
    3-14-10-8-15(5-4-6-20-2)2
    3(18,19)12-9(10)7-11(21-1
    2)22(13,16)17/h7,10,14H,3
    -6,8H2,1-2H3,(H2,13,16,17
    )/t10-/m0/s1;
    HCRKCZRJWPKOAR-JTQLQIEISA-N    		 CCNC1CN(S(=O)(=O)c2c1cc(s2)S(=O)(=O)N)CC
    COC; O=S(=O)(c1sc2c(c1)C(NCC)CN(S2(=O)=O
    )CCCOC)N; CCN[C@H]1CN(S(=O)(=O)c2c1cc(s2
    )S(=O)(=O)N)CCCOC; CCN[CH]1CN(CCCOC)[S](
    =O)(=O)c2sc(cc12)[S](N)(=O)=O; CCN[C@H]1
    CN(CCCOC)[S](=O)(=O)c2sc(cc12)[S](N)(=O)
    =O    		 (+)-4-ETHYLAMINO-3,4-DIHYDRO-2-(METHOXY)PROPYL-2H-THIENO[3,2-E]-1,2-THIAZINE-6-SULFONAMIDE-1,1-DIOXIDE;
    Brinzolamide
    16352
    BZ2
    CHEMBL84095
    ZINC000000053963    		 9 C9 H6 O3 InChI=1S/C9H6O3/c10-9(11)
    8-5-6-3-1-2-4-7(6)12-8/h1
    -5H,(H,10,11);
    OFFSPAZVIVZPHU-UHFFFAOYSA-N    		 OC(=O)c1oc2ccccc2c1; O=C(O)c2oc1ccccc1c2
    ; c1ccc2c(c1)cc(o2)C(=O)O    		 1-benzofuran-2-carboxylic acid
    16353
    BZ3
    CHEMBL280311
    ZINC000000158156    		 4 C9 H9 N O InChI=1S/C9H9NO/c1-11-8-2
    -3-9-7(6-8)4-5-10-9/h2-6,
    10H,1H3;
    DWAQDRSOVMLGRQ-UHFFFAOYSA-N    		 COc1ccc2[nH]ccc2c1; COc1ccc2c(c1)cc[nH]2
    ; O(c1cc2c(cc1)ncc2)C    		 5-methoxy-1H-indole
    16354
    BZ4    		 1 C31 H25 Cl N6 O10 InChI=1S/C31H25ClN6O10/c3
    2-7-26-35-20(13-42-26)30(
    40)38(9-18-2-4-23-25(6-18
    )48-16-46-23)11-28-36-21(
    14-44-28)31(41)37(10-27-3
    4-19(12-43-27)29(33)39)8-
    17-1-3-22-24(5-17)47-15-4
    5-22/h1-6,12-14H,7-11,15-
    16H2,(H2,33,39);
    ZSCMZNFJKJBCQT-UHFFFAOYSA-N    		 NC(=O)c1coc(CN(Cc2ccc3OCOc3c2)C(=O)c4coc
    (CN(Cc5ccc6OCOc6c5)C(=O)c7coc(CCl)n7)n4)
    n1; c6(CN(Cc1nc(co1)C(N)=O)C(c5nc(CN(Cc2
    ccc3c(c2)OCO3)C(=O)c4nc(CCl)oc4)oc5)=O)c
    cc7c(c6)OCO7; c1cc2c(cc1CN(Cc3nc(co3)C(=
    O)N)C(=O)c4coc(n4)CN(Cc5ccc6c(c5)OCO6)C(
    =O)c7coc(n7)CCl)OCO2    		 N-[(2H-1,3-benzodioxol-5-yl)methyl]-2-({[(2H-1,3-benzodioxol-5-yl)methyl][2-(chloromethyl)-1,3-oxazole-4-carbonyl]amino}methyl)-N-[(4-carbamoyl-1,3-oxazol-2-yl)methyl]-1,3-oxazole-4-carboxamide
    16355
    BZ5
    ZINC000095920799    		 1 C16 H16 O6 S InChI=1S/C16H16O6S/c17-11
    -7-16(22,15(20)21)10(13(1
    8)14(11)19)6-8-1-2-12-9(5
    -8)3-4-23-12/h1-5,10-11,1
    4,17,19,22H,6-7H2,(H,20,2
    1)/t10-,11+,14-,16+/m0/s1;
    WFQJMZIPFQUOBR-FJXFWJLJSA-N    		 O[CH]1C[C](O)([CH](Cc2ccc3sccc3c2)C(=O)[
    CH]1O)C(O)=O; c1cc2c(ccs2)cc1CC3C(=O)C(C
    (CC3(C(=O)O)O)O)O; c1cc2c(ccs2)cc1C[C@H]
    3C(=O)[C@H]([C@@H](C[C@@]3(C(=O)O)O)O)O;
    O[C@@H]1C[C@@](O)([C@@H](Cc2ccc3sccc3c2
    )C(=O)[C@H]1O)C(O)=O; O=C(O)C1(O)CC(O)C(
    O)C(=O)C1Cc3cc2c(scc2)cc3    		 (1R,2R,4S,5R)-2-(benzo[b]thiophen-5-yl)methyl-1,4,5-trihydroxy-3-oxocyclohexane-1-carboxylic acid
    16356
    BZ6
    CHEMBL4067262    		 1 C20 H18 N4 O InChI=1S/C20H18N4O/c1-25-
    19-9-7-16(8-10-19)20-17(1
    3-23-12-11-21-15-23)14-24
    (22-20)18-5-3-2-4-6-18/h2
    -12,14-15H,13H2,1H3;
    CZOCKHTYPCJURT-UHFFFAOYSA-N    		 COc1ccc(cc1)c2c(cn(n2)c3ccccc3)Cn4ccnc4;
    COc1ccc(cc1)c2nn(cc2Cn3ccnc3)c4ccccc4    		 4-(imidazol-1-ylmethyl)-3-(4-methoxyphenyl)-1-phenyl-pyrazole
    16357
    BZ7
    CHEMBL4564752    		 4 C32 H38 N4 O4 InChI=1S/C32H38N4O4/c1-32
    (2,3)36-29(38)22-27(35-28
    (37)18-17-23-11-6-4-7-12-
    23)31(40)34-20-19-33-30(3
    9)26-16-10-15-25(21-26)24
    -13-8-5-9-14-24/h4-16,21,
    27H,17-20,22H2,1-3H3,(H,3
    3,39)(H,34,40)(H,35,37)(H
    ,36,38)/t27-/m0/s1;
    ZMFRLEFFYGXGES-MHZLTWQESA-N    		 CC(C)(C)NC(=O)C[C@@H](C(=O)NCCNC(=O)c1cc
    cc(c1)c2ccccc2)NC(=O)CCc3ccccc3; CC(C)(C
    )NC(=O)C[CH](NC(=O)CCc1ccccc1)C(=O)NCCNC
    (=O)c2cccc(c2)c3ccccc3; N(C(CC(NC(C)(C)C
    )=O)C(=O)NCCNC(=O)c1cccc(c1)c2ccccc2)C(C
    Cc3ccccc3)=O; CC(C)(C)NC(=O)C[C@H](NC(=O
    )CCc1ccccc1)C(=O)NCCNC(=O)c2cccc(c2)c3cc
    ccc3; CC(C)(C)NC(=O)CC(C(=O)NCCNC(=O)c1c
    ccc(c1)c2ccccc2)NC(=O)CCc3ccccc3    		 N~1~-{2-[([1,1'-biphenyl]-3-carbonyl)amino]ethyl}-N~4~-tert-butyl-N~2~-(3-phenylpropanoyl)-L-aspartamide;
    PKS21004
    16358
    BZ8
    CHEMBL517583
    ZINC000040392358    		 1 C16 H13 Cl N2 O3 S InChI=1S/C16H13ClN2O3S/c1
    -2-22-10-5-3-9(4-6-10)16-
    15(18-19-23-16)11-7-12(17
    )14(21)8-13(11)20/h3-8,20
    -21H,2H2,1H3;
    RFRZSMIYYCXYNL-UHFFFAOYSA-N    		 CCOc1ccc(cc1)c2c(nns2)c3cc(c(cc3O)O)Cl;
    CCOc1ccc(cc1)c2snnc2c3cc(Cl)c(O)cc3O; Cl
    c3c(O)cc(O)c(c1nnsc1c2ccc(OCC)cc2)c3    		 4-CHLORO-6-[5-(4-ETHOXYPHENYL)-1,2,3-THIADIAZOL-4-YL BENZENE-1,3-DIOL
    16359
    BZ9
    CHEMBL458023
    ZINC000039115026    		 1 C28 H23 N7 O InChI=1S/C28H23N7O/c1-17-
    16-24(35-28-33-22-11-5-6-
    12-23(22)34-28)18-8-3-4-9
    -19(18)25(17)36-26-20(10-
    7-14-30-26)21-13-15-31-27
    (29-2)32-21/h3-16H,1-2H3,
    (H,29,31,32)(H2,33,34,35);
    JXKDTYDBDDKIPY-UHFFFAOYSA-N    		 CNc1nccc(n1)c2cccnc2Oc3c(C)cc(Nc4[nH]c5c
    cccc5n4)c6ccccc36; n1ccc(nc1NC)c6cccnc6O
    c3c2c(cccc2)c(cc3C)Nc5nc4ccccc4n5; Cc1cc
    (c2ccccc2c1Oc3c(cccn3)c4ccnc(n4)NC)Nc5[n
    H]c6ccccc6n5    		 N-[3-methyl-4-({3-[2-(methylamino)pyrimidin-4-yl]pyridin-2-yl}oxy)naphthalen-1-yl]-1H-benzimidazol-2-amine
    16360
    BZA
    ZINC000033821236    		 0 C18 H16 O3 InChI=1S/C18H16O3/c19-16-
    9-15-13(17(20)18(16)21)6-
    5-12-7-10-3-1-2-4-11(10)8
    -14(12)15/h1-8,16-21H,9H2
    /t16-,17-,18-/m0/s1;
    XKOJNRIIGYARBJ-BZSNNMDCSA-N    		 c1ccc2cc3c(ccc4c3C[C@@H]([C@@H]([C@H]4O)
    O)O)cc2c1; c1ccc2cc3c(ccc4c3CC(C(C4O)O)O
    )cc2c1; O[CH]1Cc2c(ccc3cc4ccccc4cc23)[CH
    ](O)[CH]1O; O[C@H]1Cc2c(ccc3cc4ccccc4cc2
    3)[C@H](O)[C@H]1O; OC4c2c(c1cc3c(cc1cc2)
    cccc3)CC(O)C4O    		 1R,2S,3R,4S-TETRAHYDRO-BENZO[A]ANTHRACENE-2,3,4-TRIOL
    16361
    BZB
    CHEMBL34964
    DB04360
    ZINC000169743221    		 10 C8 H7 B O2 S InChI=1S/C8H7BO2S/c10-9(1
    1)8-5-6-3-1-2-4-7(6)12-8/
    h1-5,10-11H;
    YNCYPMUJDDXIRH-UHFFFAOYSA-N    		 B(c1cc2ccccc2s1)(O)O; OB(O)c1sc2ccccc2c1
    ; OB(O)c2sc1ccccc1c2    		 BENZO[B]THIOPHENE-2-BORONIC ACID
    16362
    BZC
    CHEMBL134022
    DB04010
    ZINC000011565446    		 1 C15 H13 N3 O2 InChI=1S/C15H13N3O2/c1-20
    -10-5-2-4-9(8-10)15-17-12
    -7-3-6-11(14(16)19)13(12)
    18-15/h2-8H,1H3,(H2,16,19
    )(H,17,18);
    NVVWVYYHTKCIAE-UHFFFAOYSA-N    		 COc1cccc(c1)c2[nH]c3cccc(c3n2)C(=O)N; CO
    c1cccc(c1)c2[nH]c3cccc(C(N)=O)c3n2; O=C(
    c3cccc1c3nc(n1)c2cccc(OC)c2)N    		 2-(3'-METHOXYPHENYL) BENZIMIDAZOLE-4-CARBOXAMIDE
    16363
    BZD
    CHEMBL489799
    DB04295
    ZINC000006578607    		 6 C14 H18 N2 O7 InChI=1S/C14H18N2O7/c17-6
    -8-9(18)10(19)11(20)13(23
    -8)16-14(22)15-12(21)7-4-
    2-1-3-5-7/h1-5,8-11,13,17
    -20H,6H2,(H2,15,16,21,22)
    /t8-,9-,10+,11-,13-/m1/s1;
    JSBCZGSPFATCOV-BZNQNGANSA-N    		 OC[CH]1O[CH](NC(=O)NC(=O)c2ccccc2)[CH](O
    )[CH](O)[CH]1O; OC[C@H]1O[C@@H](NC(=O)NC
    (=O)c2ccccc2)[C@H](O)[C@@H](O)[C@@H]1O;
    O=C(NC1OC(C(O)C(O)C1O)CO)NC(=O)c2ccccc2;
    c1ccc(cc1)C(=O)NC(=O)N[C@H]2[C@@H]([C@H
    ]([C@@H]([C@H](O2)CO)O)O)O; c1ccc(cc1)C(
    =O)NC(=O)NC2C(C(C(C(O2)CO)O)O)O    		 N-[(phenylcarbonyl)carbamoyl]-beta-D-glucopyranosylamine;
    N-BENZOYL-N'-BETA-D-GLUCOPYRANOSYL UREA;
    N-[(phenylcarbonyl)carbamoyl]-beta-D-glucosylamine;
    N-[(phenylcarbonyl)carbamoyl]-D-glucosylamine;
    N-[(phenylcarbonyl)carbamoyl]-glucosylamine
    16364
    BZE
    CHEMBL337319
    ZINC000004428660    		 6 C9 H9 N5 InChI=1S/C9H9N5/c10-8-12-
    7(13-9(11)14-8)6-4-2-1-3-
    5-6/h1-5H,(H4,10,11,12,13
    ,14);
    GZVHEAJQGPRDLQ-UHFFFAOYSA-N    		 c1ccc(cc1)c2nc(nc(n2)N)N; Nc1nc(N)nc(n1)
    c2ccccc2; n1c(nc(nc1c2ccccc2)N)N    		 6-phenyl-1,3,5-triazine-2,4-diamine;
    BENZOGUANAMINE
    16365
    BZF
    CHEMBL363614
    DB04179
    ZINC000001591814    		 1 C8 H6 O InChI=1S/C8H6O/c1-2-4-8-7
    (3-1)5-6-9-8/h1-6H;
    IANQTJSKSUMEQM-UHFFFAOYSA-N    		 o1ccc2ccccc12; c1ccc2c(c1)cco2; o2c1cccc
    c1cc2    		 BENZOFURAN
    16366
    BZG
    ZINC000058638684    		 0 C17 H20 N5 O7 P InChI=1S/C17H20N5O7P/c18-
    17-20-15-14(16(21-17)27-7
    -10-4-2-1-3-5-10)19-9-22(
    15)13-6-11(23)12(29-13)8-
    28-30(24,25)26/h1-5,9,11-
    13,23H,6-8H2,(H2,18,20,21
    )(H2,24,25,26)/t11-,12+,1
    3+/m0/s1;
    QWBOXDSUUMFHFW-YNEHKIRRSA-N    		 c1ccc(cc1)COc2c3c(nc(n2)N)n(cn3)C4CC(C(O
    4)COP(=O)(O)O)O; c1ccc(cc1)COc2c3c(nc(n2
    )N)n(cn3)[C@H]4C[C@@H]([C@H](O4)COP(=O)(
    O)O)O; Nc1nc(OCc2ccccc2)c3ncn([CH]4C[CH]
    (O)[CH](CO[P](O)(O)=O)O4)c3n1; Nc1nc(OCc
    2ccccc2)c3ncn([C@H]4C[C@H](O)[C@@H](CO[P
    ](O)(O)=O)O4)c3n1; O=P(O)(O)OCC4OC(n3cnc
    2c3nc(nc2OCc1ccccc1)N)CC4O    		 6-(BENZYLOXY)-9-(2-DEOXY-5-O-PHOSPHONO-BETA-D-ERYTHRO-PENTOFURANOSYL)-9H-PURIN-2-AMINE;
    O6-BENZYL-2'-DEOXYGUANOSINE-5'-MONOPHOSPHATE
    16367
    BZH
    ZINC000058626692    		 10 C12 H14 N4 O3 InChI=1S/C12H14N4O3/c13-1
    2-15-8-5-4-7(6-9(8)16-12)
    14-10(17)2-1-3-11(18)19/h
    4-6H,1-3H2,(H,14,17)(H,18
    ,19)(H3,13,15,16);
    KYOKAWLLGVBQKM-UHFFFAOYSA-N    		 c1cc2c(cc1NC(=O)CCCC(=O)O)[nH]c(n2)N; Nc
    1[nH]c2cc(NC(=O)CCCC(O)=O)ccc2n1; O=C(O)
    CCCC(=O)Nc2cc1c(nc(n1)N)cc2    		 5-[(2-AMINO-1H-BENZIMIDAZOL-6-YL)AMINO]-5-OXOPENTANOIC ACID
    16368
    BZI
    CHEMBL306226
    DB02962
    ZINC000000331902    		 34 C7 H6 N2 InChI=1S/C7H6N2/c1-2-4-7-
    6(3-1)8-5-9-7/h1-5H,(H,8,
    9);
    HYZJCKYKOHLVJF-UHFFFAOYSA-N    		 n2c1ccccc1nc2; c1ccc2c(c1)[nH]cn2; [nH]1
    cnc2ccccc12    		 BENZIMIDAZOLE
    16369
    BZJ
    CHEMBL229301
    ZINC000000037857    		 23 C11 H8 O3 InChI=1S/C11H8O3/c12-10-6
    -8-4-2-1-3-7(8)5-9(10)11(
    13)14/h1-6,12H,(H,13,14);
    ALKYHXVLJMQRLQ-UHFFFAOYSA-N    		 c1ccc2cc(c(cc2c1)C(=O)O)O; C(c1c(cc2c(c1
    )cccc2)O)(O)=O; OC(=O)c1cc2ccccc2cc1O    		 3-hydroxynaphthalene-2-carboxylic acid
    16370
    BZK    		 0 C11 H21 N O4 InChI=1S/C11H21NO4/c1-3-8
    (13)6-9(14)4-7(2)5-10(12)
    11(15)16/h7,9-10,14H,3-6,
    12H2,1-2H3,(H,15,16)/t7-,
    9+,10+/m1/s1;
    HJQMYHUTXHUJNS-JEZHCXPESA-N    		 CCC(=O)CC(CC(C)CC(C(=O)O)N)O; CCC(=O)C[C
    @H](C[C@@H](C)C[C@@H](C(=O)O)N)O; CCC(=O
    )C[C@@H](O)C[C@@H](C)C[C@H](N)C(O)=O; CC
    C(=O)C[CH](O)C[CH](C)C[CH](N)C(O)=O    		 (2S, 4S, 6S)-2-amino-6-hydroxy-4-methyl-8-oxodecanoic acid
    16371
    BZM
    CHEMBL1239
    DB00676
    ZINC000000001021    		 6 C14 H12 O2 InChI=1S/C14H12O2/c15-14(
    13-9-5-2-6-10-13)16-11-12
    -7-3-1-4-8-12/h1-10H,11H2;
    SESFRYSPDFLNCH-UHFFFAOYSA-N    		 c1ccc(cc1)COC(=O)c2ccccc2; O=C(OCc1ccccc
    1)c2ccccc2    		 BENZOIC ACID PHENYLMETHYLESTER
    16372
    BZN
    DB07505
    ZINC000053683066    		 2 C23 H32 N2 O3 S InChI=1S/C23H32N2O3S/c1-1
    9(2)15-25(29(26,27)23-11-
    7-4-8-12-23)16-21-13-24-1
    4-22(21)18-28-17-20-9-5-3
    -6-10-20/h3-12,19,21-22,2
    4H,13-18H2,1-2H3/t21-,22-
    /m1/s1;
    DGURGFSAQIBQCO-FGZHOGPDSA-N    		 CC(C)CN(CC1CNCC1COCc2ccccc2)S(=O)(=O)c3c
    cccc3; CC(C)CN(C[CH]1CNC[CH]1COCc2ccccc2
    )[S](=O)(=O)c3ccccc3; CC(C)CN(C[C@H]1CNC
    [C@@H]1COCc2ccccc2)[S](=O)(=O)c3ccccc3;
    O=S(=O)(c1ccccc1)N(CC(C)C)CC3CNCC3COCc2c
    cccc2; CC(C)CN(C[C@H]1CNC[C@@H]1COCc2ccc
    cc2)S(=O)(=O)c3ccccc3    		 N-({(3R,4R)-4-[(benzyloxy)methyl]pyrrolidin-3-yl}methyl)-N-(2-methylpropyl)benzenesulfonamide;
    N-((3R,4R)-4-Benzyloxymethyl-pyrrolidin-3-ylmethyl)-N-isobutyl-benzene sulfonamide
    16373
    BZO    		 0 C8 H8 O2 InChI=1/C8H8O2/c9-7-10-6-
    8-4-2-1-3-5-8/h1-5,7H,6H2;
    UYWQUFXKFGHYNT-UHFFFAOYAZ    		 c1ccc(cc1)COC=O; O=COCc1ccccc1 CARBOBENZOXY GROUP
    16374
    BZP
    ZINC000031418302    		 2 C5 H10 N2 O2 InChI=1S/C5H10N2O2/c8-5(9
    )7-3-1-6-2-4-7/h6H,1-4H2,
    (H,8,9);
    RFIOZSIHFNEKFF-UHFFFAOYSA-N    		 C1CN(CCN1)C(=O)O; OC(=O)N1CCNCC1; O=C(O)
    N1CCNCC1    		 N1-CARBOXYPIPERAZINE
    16375
    BZQ
    CHEMBL90039
    DB01878
    ZINC000000968233    		 3 C13 H10 O InChI=1S/C13H10O/c14-13(1
    1-7-3-1-4-8-11)12-9-5-2-6
    -10-12/h1-10H;
    RWCCWEUUXYIKHB-UHFFFAOYSA-N    		 c1ccc(cc1)C(=O)c2ccccc2; O=C(c1ccccc1)c2
    ccccc2    		 DIPHENYLMETHANONE;
    BENZENE, BENZOYL-;
    BENZOPHENONE (8CI);
    BENZOYLBENZENE;
    DIPHENYL KETONE;
    KETONE, DIPHENYL;
    METHANONE, DIPHENYL- (9CI);
    PHENYL KETONE;
    WLN: RVR
    16376
    BZR    		 0 C18 H16 O3 InChI=1S/C18H16O3/c19-16-
    9-15-13(17(20)18(16)21)6-
    5-12-7-10-3-1-2-4-11(10)8
    -14(12)15/h1-8,16-21H,9H2
    /t16-,17-,18-/m1/s1;
    XKOJNRIIGYARBJ-KZNAEPCWSA-N    		 c1ccc2cc3c(ccc4c3CC(C(C4O)O)O)cc2c1; O[C
    H]1Cc2c(ccc3cc4ccccc4cc23)[CH](O)[CH]1O;
    O[C@@H]1Cc2c(ccc3cc4ccccc4cc23)[C@@H](O
    )[C@@H]1O; c1ccc2cc3c(ccc4c3C[C@H]([C@H]
    ([C@@H]4O)O)O)cc2c1; OC4c2c(c1cc3c(cc1cc
    2)cccc3)CC(O)C4O    		 1S,2R,3S,4R-TETRAHYDRO-BENZO[A]ANTHRACENE-2,3,4-TRIOL
    16377
    BZS
    CHEMBL259621
    DB07506
    ZINC000000291743    		 6 C11 H12 O4 InChI=1S/C11H12O4/c12-10(
    13)7-9(11(14)15)6-8-4-2-1
    -3-5-8/h1-5,9H,6-7H2,(H,1
    2,13)(H,14,15)/t9-/m1/s1;
    GTOFKXZQQDSVFH-SECBINFHSA-N    		 OC(=O)C[C@@H](Cc1ccccc1)C(O)=O; c1ccc(cc
    1)C[C@H](CC(=O)O)C(=O)O; O=C(O)CC(C(=O)O
    )Cc1ccccc1; c1ccc(cc1)CC(CC(=O)O)C(=O)O;
    OC(=O)C[CH](Cc1ccccc1)C(O)=O    		 L-BENZYLSUCCINIC ACID
    16378
    BZT
    CHEMBL275206
    ZINC000003834110    		 1 C32 H35 Br N2 O2 S InChI=1S/C32H35BrN2O2S/c3
    3-30-20-23(5-6-25(30)22-3
    5-15-3-4-16-35)19-29-28-1
    2-9-26(36)21-31(28)38-32(
    29)24-7-10-27(11-8-24)37-
    18-17-34-13-1-2-14-34/h5-
    12,20-21,36H,1-4,13-19,22
    H2;
    QVDZMCVSIVITGR-UHFFFAOYSA-N    		 Oc1ccc2c(Cc3ccc(CN4CCCC4)c(Br)c3)c(sc2c1
    )c5ccc(OCCN6CCCC6)cc5; c1cc(ccc1c2c(c3cc
    c(cc3s2)O)Cc4ccc(c(c4)Br)CN5CCCC5)OCCN6C
    CCC6; Brc1c(ccc(c1)Cc2c5ccc(O)cc5sc2c4cc
    c(OCCN3CCCC3)cc4)CN6CCCC6    		 3-(3-BROMO-4-PYRROLIDIN-1-YLMETHYL-BENZYL)-2-[4-PYRROLIDIN-1-YL-ETHOXY)-PHENYL]-BENZO[B]THIOPHEN-6-OL
    16379
    BZU
    ZINC000008577174    		 1 C12 H21 N3 O5 S3 InChI=1S/C12H21N3O5S3/c1-
    3-14-10-8-15(5-6-20-4-2)2
    3(18,19)12-9(10)7-11(21-1
    2)22(13,16)17/h7,10,14H,3
    -6,8H2,1-2H3,(H2,13,16,17
    )/t10-/m0/s1;
    BHFKHYVXDQDFSR-JTQLQIEISA-N    		 CCN[C@H]1C[N@](S(=O)(=O)c2c1cc(s2)S(=O)(
    =O)N)CCOCC; O=S(=O)(c1sc2c(c1)C(NCC)CN(C
    COCC)S2(=O)=O)N; CCNC1CN(S(=O)(=O)c2c1cc
    (s2)S(=O)(=O)N)CCOCC; CCN[CH]1CN(CCOCC)[
    S](=O)(=O)c2sc(cc12)[S](N)(=O)=O; CCN[C@
    H]1CN(CCOCC)[S](=O)(=O)c2sc(cc12)[S](N)(
    =O)=O    		 (4R)-2-(2-ethoxyethyl)-4-(ethylamino)-3,4-dihydro-2H-thieno[3,2-e][1,2]thiazine-6-sulfonamide 1,1-dioxide
    16380
    BZV
    CHEMBL1173620
    ZINC000006920380    		 1 C24 H48 O2 InChI=1S/C24H48O2/c1-2-3-
    4-5-6-7-8-9-10-11-12-13-1
    4-15-16-17-18-19-20-21-22
    -23-24(25)26/h2-23H2,1H3,
    (H,25,26);
    QZZGJDVWLFXDLK-UHFFFAOYSA-N    		 CCCCCCCCCCCCCCCCCCCCCCCC(O)=O; CCCCCCCCC
    CCCCCCCCCCCCCCC(=O)O    		 tetracosanoic acid;
    lignoceric acid
    16381
    BZW
    CHEMBL4166970    		 2 C20 H23 N3 O4 S InChI=1S/C20H23N3O4S/c1-1
    5(24)23-12-11-22(14-18(23
    )13-16-5-3-2-4-6-16)20(25
    )17-7-9-19(10-8-17)28(21,
    26)27/h2-10,18H,11-14H2,1
    H3,(H2,21,26,27)/t18-/m0/
    s1;
    YHSOVHWCSACWJK-SFHVURJKSA-N    		 CC(=O)N1CCN(C[C@@H]1Cc2ccccc2)C(=O)c3ccc
    (cc3)S(=O)(=O)N; CC(=O)N1CCN(C[CH]1Cc2cc
    ccc2)C(=O)c3ccc(cc3)[S](N)(=O)=O; CC(=O)
    N1CCN(C[C@@H]1Cc2ccccc2)C(=O)c3ccc(cc3)[
    S](N)(=O)=O; CC(=O)N1CCN(CC1Cc2ccccc2)C(
    =O)c3ccc(cc3)S(=O)(=O)N    		 4-[(3~{S})-4-ethanoyl-3-(phenylmethyl)piperazin-1-yl]carbonylbenzenesulfonamide
    16382
    BZX
    CHEMBL1517998
    ZINC000000164504    		 10 C7 H6 O3 InChI=1S/C7H6O3/c8-5-1-2-
    6-7(3-5)10-4-9-6/h1-3,8H,
    4H2;
    LUSZGTFNYDARNI-UHFFFAOYSA-N    		 c1cc2c(cc1O)OCO2; Oc1ccc2OCOc2c1; O1c2cc
    c(O)cc2OC1    		 1,3-benzodioxol-5-ol
    16383
    BZY
    ZINC000263620480    		 1 C21 H27 N5 O3 InChI=1S/C21H27N5O3/c1-13
    (20(28)25-12-15-2-7-16(8-
    3-15)19(23)24)26-21(29)18
    (22)11-6-14-4-9-17(27)10-
    5-14/h2-5,7-10,13,18,27H,
    6,11-12,22H2,1H3,(H3,23,2
    4)(H,25,28)(H,26,29)/t13-
    ,18+/m0/s1;
    GVEMEQSTGJKMAX-SCLBCKFNSA-N    		 [H]/N=C(\c1ccc(cc1)CNC(=O)[C@H](C)NC(=O)
    [C@@H](CCc2ccc(cc2)O)N)/N; C[C@H](NC(=O)
    [C@H](N)CCc1ccc(O)cc1)C(=O)NCc2ccc(cc2)C
    (N)=N; O=C(NCc1ccc(C(=[N@H])N)cc1)C(NC(=
    O)C(N)CCc2ccc(O)cc2)C; CC(C(=O)NCc1ccc(c
    c1)C(=N)N)NC(=O)C(CCc2ccc(cc2)O)N; C[CH]
    (NC(=O)[CH](N)CCc1ccc(O)cc1)C(=O)NCc2ccc
    (cc2)C(N)=N    		 (2R)-2-amino-N-{(2S)-1-[(4-carbamimidoylbenzyl)amino]-1-oxopropan-2-yl}-4-(4-hydroxyphenyl)butanamide
    16384
    BZZ
    CHEMBL1231544
    ZINC000019166973    		 0 C7 H10 N2 InChI=1S/C7H10N2/c8-9-6-7
    -4-2-1-3-5-7/h1-5,9H,6,8H
    2;
    NHOWLEZFTHYCTP-UHFFFAOYSA-N    		 c1ccc(cc1)CNN; NNCc1ccccc1 BENZYLHYDRAZINE
    16385
    C
    CHEMBL307679
    DB03403
    ZINC000003861744    		 148 C9 H14 N3 O8 P InChI=1S/C9H14N3O8P/c10-5
    -1-2-12(9(15)11-5)8-7(14)
    6(13)4(20-8)3-19-21(16,17
    )18/h1-2,4,6-8,13-14H,3H2
    ,(H2,10,11,15)(H2,16,17,1
    8)/t4-,6-,7-,8-/m1/s1;
    IERHLVCPSMICTF-XVFCMESISA-N    		 NC1=NC(=O)N(C=C1)[CH]2O[CH](CO[P](O)(O)=
    O)[CH](O)[CH]2O; C1=CN(C(=O)N=C1N)C2C(C(
    C(O2)COP(=O)(O)O)O)O; NC1=NC(=O)N(C=C1)[
    C@@H]2O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H
    ]2O; C1=CN(C(=O)N=C1N)[C@H]2[C@@H]([C@@H
    ]([C@H](O2)COP(=O)(O)O)O)O; O=C1N=C(N)C=
    CN1C2OC(C(O)C2O)COP(=O)(O)O    		 CYTIDINE-5'-MONOPHOSPHATE
    16386
    C00
    CHEMBL1231545
    DB07507
    ZINC000039047310    		 2 C21 H15 N O3 InChI=1S/C21H15NO3/c1-13-
    6-5-9-16-19(13)21(25)22(2
    0(16)24)17-12-15(10-11-18
    (17)23)14-7-3-2-4-8-14/h2
    -12,23H,1H3;
    ROMNEYAQUBNRLR-UHFFFAOYSA-N    		 O=C2c1cccc(c1C(=O)N2c4cc(c3ccccc3)ccc4O)
    C; Cc1cccc2C(=O)N(C(=O)c12)c3cc(ccc3O)c4
    ccccc4; Cc1cccc2c1C(=O)N(C2=O)c3cc(ccc3O
    )c4ccccc4    		 2-(4-hydroxybiphenyl-3-yl)-4-methyl-1H-isoindole-1,3(2H)-dione
    16387
    C01    		 1 C25 H30 N O5 InChI=1S/C25H31NO5/c1-6-8
    -18-14-20-23(31-26(5)24(2
    0)27)19(9-7-2)21(18)30-22
    (25(28)29)17-12-10-16(11-
    13-17)15(3)4/h10-15,22H,6
    -9H2,1-5H3,(H,28,29)/p-1/
    t22-/m0/s1;
    RYNHNIDEKCRWHJ-QFIPXVFZSA-M    		 CCCc1cc2C(=O)N(C)Oc2c(CCC)c1O[C@H](C([O-
    ])=O)c3ccc(cc3)C(C)C; [O-]C(=O)C(Oc2c(cc
    1c(ON(C1=O)C)c2CCC)CCC)c3ccc(cc3)C(C)C;
    CCCc1cc2C(=O)N(C)Oc2c(CCC)c1O[CH](C([O-]
    )=O)c3ccc(cc3)C(C)C; CCCc1cc2c(c(c1O[C@@
    H](c3ccc(cc3)C(C)C)C(=O)[O-])CCC)ON(C2=O
    )C; CCCc1cc2c(c(c1OC(c3ccc(cc3)C(C)C)C(=
    O)[O-])CCC)ON(C2=O)C    		 (2S)-(4-ISOPROPYLPHENYL)[(2-METHYL-3-OXO-5,7-DIPROPYL-2,3-DIHYDRO-1,2-BENZISOXAZOL-6-YL)OXY]ACETATE;
    ALPHA-ARYLOXYPHENYLACETIC ACID AGONIST
    16388
    C02
    CHEMBL46780
    DB07508
    ZINC000002043397    		 1 C22 H21 N5 O2 S InChI=1S/C22H21N5O2S/c1-2
    7-20-12-11-17(26-30(28,29
    )18-5-3-2-4-6-18)14-19(20
    )25-21(27)13-15-7-9-16(10
    -8-15)22(23)24/h2-12,14,2
    6H,13H2,1H3,(H3,23,24);
    MEUAVGJWGDPTLF-UHFFFAOYSA-N    		 O=S(=O)(c1ccccc1)Nc4ccc2c(nc(n2C)Cc3ccc(
    C(=[N@H])N)cc3)c4; Cn1c2ccc(cc2nc1Cc3ccc
    (cc3)C(=N)N)NS(=O)(=O)c4ccccc4; Cn1c(Cc2
    ccc(cc2)C(N)=N)nc3cc(N[S](=O)(=O)c4ccccc
    4)ccc13    		 4-(5-BENZENESULFONYLAMINO-1-METHYL-1H-BENZOIMIDAZOL-2-YLMETHYL)-BENZAMIDINE
    16389
    C03
    ZINC000003942601    		 2 C28 H22 Cl F3 N2 O6 InChI=1S/C28H22ClF3N2O6/c
    1-14-25(26-21-8-4-17(37-3
    )12-24(21)40-33-26)20-7-5
    -19(39-28(30,31)32)11-23(
    20)34(14)13-16-10-18(6-9-
    22(16)29)38-15(2)27(35)36
    /h4-12,15H,13H2,1-3H3,(H,
    35,36)/t15-/m1/s1;
    SCDKVHCGNOYKFK-OAHLLOKOSA-N    		 Cc1c(c2ccc(cc2n1Cc3cc(ccc3Cl)OC(C)C(=O)O
    )OC(F)(F)F)c4c5ccc(cc5on4)OC; O=C(O)C(Oc
    1cc(c(Cl)cc1)Cn5c2cc(OC(F)(F)F)ccc2c(c4n
    oc3cc(OC)ccc34)c5C)C; COc1ccc2c(onc2c3c(
    C)n(Cc4cc(O[C@H](C)C(O)=O)ccc4Cl)c5cc(OC
    (F)(F)F)ccc35)c1; Cc1c(c2ccc(cc2n1Cc3cc(
    ccc3Cl)O[C@H](C)C(=O)O)OC(F)(F)F)c4c5ccc
    (cc5on4)OC; COc1ccc2c(onc2c3c(C)n(Cc4cc(
    O[CH](C)C(O)=O)ccc4Cl)c5cc(OC(F)(F)F)ccc
    35)c1    		 (2R)-2-(4-CHLORO-3-{[3-(6-METHOXY-1,2-BENZISOXAZOL-3-YL)-2-METHYL-6-(TRIFLUOROMETHOXY)-1H-INDOL-1-YL]METHYL}PHENOXY)PROPANOIC ACID
    16390
    C04
    CHEMBL1541
    DB00671
    ZINC000004468778    		 2 C16 H15 N5 O7 S2 InChI=1S/C16H15N5O7S2/c1-
    2-6-4-29-14-10(13(25)21(1
    4)11(6)15(26)27)19-12(24)
    9(20-28-3-8(22)23)7-5-30-
    16(17)18-7/h2,5,10,14H,1,
    3-4H2,(H2,17,18)(H,19,24)
    (H,22,23)(H,26,27)/b20-9-
    /t10-,14-/m1/s1;
    OKBVVJOGVLARMR-QSWIMTSFSA-N    		 C=CC1=C(N2[C@@H]([C@@H](C2=O)NC(=O)/C(=N
    \OCC(=O)O)/c3csc(n3)N)SC1)C(=O)O; Nc1scc
    (n1)C(=NOCC(O)=O)C(=O)N[CH]2[CH]3SCC(=C(
    N3C2=O)C(O)=O)C=C; Nc1scc(n1)C(=N/OCC(O)
    =O)/C(=O)N[C@H]2[C@H]3SCC(=C(N3C2=O)C(O)
    =O)C=C; C=CC1=C(N2C(C(C2=O)NC(=O)C(=NOCC
    (=O)O)c3csc(n3)N)SC1)C(=O)O; O=C(O)CO\N=
    C(\c1nc(sc1)N)C(=O)NC3C(=O)N2C(=C(\C=C)C
    SC23)C(=O)O    		 (6R,7R)-7-({(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[(carboxymethoxy)imino]acetyl}amino)-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;
    Cefixime
    16391
    C05
    ZINC000008389073    		 2 C14 H19 N5 O2 S InChI=1S/C14H19N5O2S/c1-1
    0(13(20)15-9-12-7-4-8-21-
    12)22-14-16-17-18-19(14)1
    1-5-2-3-6-11/h4,7-8,10-11
    H,2-3,5-6,9H2,1H3,(H,15,2
    0)/t10-/m1/s1;
    ADSMFFQFDVVTMR-SNVBAGLBSA-N    		 C[CH](Sc1nnnn1C2CCCC2)C(=O)NCc3occc3; CC
    (C(=O)NCc1ccco1)Sc2nnnn2C3CCCC3; C[C@H](
    C(=O)NCc1ccco1)Sc2nnnn2C3CCCC3; C[C@@H](
    Sc1nnnn1C2CCCC2)C(=O)NCc3occc3    		 (2~{R})-2-[(1-cyclopentyl-1,2,3,4-tetrazol-5-yl)sulfanyl]-~{N}-(furan-2-ylmethyl)propanamide
    16392
    C06    		 3 C16 H25 N5 O15 P2 InChI=1S/C16H25N5O15P2/c1
    -4-7(22)9(24)11(26)15(33-
    4)35-38(30,31)36-37(28,29
    )32-2-5-8(23)10(25)14(34-
    5)21-3-18-6-12(21)19-16(1
    7)20-13(6)27/h3-5,7-11,14
    -15,22-26H,2H2,1H3,(H,28,
    29)(H,30,31)(H3,17,19,20,
    27)/t4-,5+,7+,8+,9+,10+,1
    1+,14-,15+/m1/s1;
    LQEBEXMHBLQMDB-STHOTVMKSA-N    		 CC1C(C(C(C(O1)OP(=O)(O)OP(=O)(O)OCC2C(C(
    C(O2)n3cnc4c3N=C(NC4=O)N)O)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)n3cnc4c3N=C(NC4=O)N)O)O)O)O)O; C[CH
    ]1O[CH](O[P](O)(=O)O[P](O)(=O)OC[CH]2O[C
    H]([CH](O)[CH]2O)n3cnc4C(=O)NC(=Nc34)N)[
    CH](O)[CH](O)[CH]1O; 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)n3cnc4C(=O)NC(=Nc34)N)[C@@H](
    O)[C@@H](O)[C@H]1O    		 [[(2S,3R,4S,5R)-5-(2-azanyl-6-oxidanylidene-1H-purin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(2S,3S,4S,5R,6R)-6-methyl-3,4,5-tris(oxidanyl)oxan-2-yl] hydrogen phosphate
    16393
    C07
    CHEMBL2152704
    ZINC000095572373    		 1 C18 H18 N4 O2 InChI=1S/C18H18N4O2/c1-10
    -6-7-11(23)8-14(10)22-17-
    15(16(19)20-9-21-17)12-4-
    2-3-5-13(12)18(22)24/h6-9
    ,23H,2-5H2,1H3,(H2,19,20,
    21);
    ZQQZSFIPDUAFMC-UHFFFAOYSA-N    		 O=C2C4=C(c1c(ncnc1N2c3cc(O)ccc3C)N)CCCC4
    ; Cc1ccc(cc1N2c3c(c(ncn3)N)C4=C(C2=O)CCC
    C4)O; Cc1ccc(O)cc1N2C(=O)C3=C(CCCC3)c4c(
    N)ncnc24    		 1-amino-5-(5-hydroxy-2-methylphenyl)-7,8,9,10-tetrahydropyrimido[4,5-c]isoquinolin-6(5H)-one
    16394
    C08
    DB07509
    ZINC000169748498    		 2 C22 H31 B F2 N2 O2 InChI=1S/C22H31BF2N2O2/c1
    -2-3-4-5-6-7-10-18-13-15-
    20-17-21-16-14-19(11-8-9-
    12-22(28)29)27(21)23(24,2
    5)26(18)20/h13-17H,2-12H2
    ,1H3,(H,28,29);
    JNKJCLYKBRBEKW-UHFFFAOYSA-N    		 F[B-]3(F)[N+]=1C(C=CC=1CCCCC(=O)O)=Cc2cc
    c(n23)CCCCCCCC; [B-]1(n2c(ccc2CCCCCCCC)C
    =C3[N+]1=C(C=C3)CCCCC(=O)O)(F)F; CCCCCCC
    Cc1ccc2C=C3C=CC(=[N+]3[B-](F)(F)n12)CCCC
    C(O)=O    		 difluoro(5-{2-[(5-octyl-1H-pyrrol-2-yl-kappaN)methylidene]-2H-pyrrol-5-yl-kappaN}pentanoato)boron;
    4,4-difluoro-5-octyl-4-bora-3a,4a-diaza-s-indacene-3-pentanoic acid
    16395
    C09
    CHEMBL4081845
    ZINC000035855615    		 13 C13 H14 N4 O InChI=1S/C13H14N4O/c1-2-1
    8-7-10-16-11-8-5-3-4-6-9(
    8)15-13(14)12(11)17-10/h3
    -6H,2,7H2,1H3,(H2,14,15)(
    H,16,17);
    DEVCLHVFELRPIU-UHFFFAOYSA-N    		 CCOCc1[nH]c2c3ccccc3nc(c2n1)N; CCOCc1[nH
    ]c2c3ccccc3nc(N)c2n1; n3c1ccccc1c2c(nc(n
    2)COCC)c3N    		 2-(ethoxymethyl)-1H-imidazo[4,5-c]quinolin-4-amine;
    CL097
    16396
    C0A
    ZINC000200599630    		 2 C12 H16 Br F2 N2 O6 P S InChI=1S/C12H16BrF2N2O6PS
    /c1-16-11(18)10(17-25(2,2
    2)23)6-7-3-4-8(9(13)5-7)1
    2(14,15)24(19,20)21/h3-5,
    10,17H,6H2,1-2H3,(H,16,18
    )(H2,19,20,21)/t10-/m0/s1;
    GNQQLTLSVIWPPQ-JTQLQIEISA-N    		 CNC(=O)[CH](Cc1ccc(c(Br)c1)C(F)(F)[P](O)
    (O)=O)N[S](C)(=O)=O; CNC(=O)[C@H](Cc1ccc
    (c(c1)Br)C(F)(F)P(=O)(O)O)NS(=O)(=O)C; C
    NC(=O)[C@H](Cc1ccc(c(Br)c1)C(F)(F)[P](O)
    (O)=O)N[S](C)(=O)=O; Brc1cc(ccc1C(F)(F)P
    (=O)(O)O)CC(C(=O)NC)NS(=O)(=O)C; CNC(=O)
    C(Cc1ccc(c(c1)Br)C(F)(F)P(=O)(O)O)NS(=O)
    (=O)C    		 3-bromo-4-[difluoro(phosphono)methyl]-N-methyl-Nalpha-(methylsulfonyl)-L-phenylalaninamide
    16397
    C0C
    CHEMBL5219712    		 1 C26 H30 Cl N3 O3 InChI=1S/C26H30ClN3O3/c1-
    28-23(31)19-7-4-6-18(16-1
    9)17-29-24(32)22-8-5-15-3
    0(22)25(33)26(13-2-3-14-2
    6)20-9-11-21(27)12-10-20/
    h4,6-7,9-12,16,22H,2-3,5,
    8,13-15,17H2,1H3,(H,28,31
    )(H,29,32)/t22-/m1/s1;
    FKSCOWJURPRAGR-JOCHJYFZSA-N    		 O=C(NCc1cccc(c1)C(=O)NC)C1CCCN1C(=O)C1(C
    CCC1)c1ccc(Cl)cc1; CNC(=O)c1cccc(c1)CNC(
    =O)[C@H]2CCCN2C(=O)C3(CCCC3)c4ccc(cc4)Cl
    ; CNC(=O)c1cccc(CNC(=O)[C@H]2CCCN2C(=O)C
    3(CCCC3)c4ccc(Cl)cc4)c1; CNC(=O)c1cccc(c
    1)CNC(=O)C2CCCN2C(=O)C3(CCCC3)c4ccc(cc4)
    Cl; CNC(=O)c1cccc(CNC(=O)[CH]2CCCN2C(=O)
    C3(CCCC3)c4ccc(Cl)cc4)c1    		 1-[1-(4-chlorophenyl)cyclopentane-1-carbonyl]-N-{[3-(methylcarbamoyl)phenyl]methyl}-D-prolinamide
    16398
    C0D    		 8 C14 H28 N2 O3 InChI=1S/C14H28N2O3/c1-5-
    6-7-9-15-11(17)8-10-16-13
    (19)12(18)14(2,3)4/h12,18
    H,5-10H2,1-4H3,(H,15,17)(
    H,16,19)/t12-/m0/s1;
    ZNKPIBQTIYRSDI-LBPRGKRZSA-N    		 CCCCCNC(=O)CCNC(=O)[CH](O)C(C)(C)C; CCCC
    CNC(=O)CCNC(=O)[C@H](O)C(C)(C)C; CCCCCNC
    (=O)CCNC(=O)C(C(C)(C)C)O; CCCCCNC(=O)CCN
    C(=O)[C@@H](C(C)(C)C)O; CC(C(O)C(=O)NCCC
    (=O)NCCCCC)(C)C    		 (2R)-2-hydroxy-3,3-dimethyl-N-[3-oxo-3-(pentylamino)propyl]butanamide
    16399
    C0E
    DB07510
    ZINC000058631354    		 1 C12 H8 F2 O4 InChI=1S/C12H8F2O4/c13-8-
    3-1-7(2-4-8)10(15)6-5-9(1
    4)11(16)12(17)18/h1-6,16H
    ,(H,17,18)/b6-5+,11-9-;
    CPZFGNOKCMJZFO-BTHQEHEQSA-N    		 O=C(c1ccc(F)cc1)\C=CC(/F)=C(/O)C(=O)O; c
    1cc(ccc1C(=O)C=CC(=C(C(=O)O)O)F)F; OC(=O
    )C(O)=C(F)C=CC(=O)c1ccc(F)cc1; OC(=O)\C(
    O)=C(\F)/C=C/C(=O)c1ccc(F)cc1    		 3-fluoro-6-(4-fluorophenyl)-2-hydroxy-6-oxohexa-2,4-dienoic acid
    16400
    C0F    		 0 C12 H14 N4 O3 S InChI=1S/C12H14N4O3S/c13-
    7(10(14)17)3-6-1-2-15-8(4
    -6)11-16-9(5-20-11)12(18)
    19/h1-2,4,7,9H,3,5,13H2,(
    H2,14,17)(H,18,19)/t7-,9-
    /m0/s1;
    TXUPVLPPBPUFTK-CBAPKCEASA-N    		 c1cnc(cc1CC(C(=O)N)N)C2=NC(CS2)C(=O)O; N
    [C@@H](Cc1ccnc(c1)C2=N[C@@H](CS2)C(O)=O)
    C(N)=O; N[CH](Cc1ccnc(c1)C2=N[CH](CS2)C(
    O)=O)C(N)=O; c1cnc(cc1C[C@@H](C(=O)N)N)C
    2=N[C@@H](CS2)C(=O)O    		 (4~{R})-2-[4-[(2~{S})-2,3-bis(azanyl)-3-oxidanylidene-propyl]pyridin-2-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid
    Reference:
  • Chengxin Zhang, Xi Zhang, Peter L Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023).
  • Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).

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