Home Research COVID-19 Services Publications People Teaching Job Opening News Forum Lab Only
Online Services

●I-TASSER ●I-TASSER-MTD ●C-I-TASSER ●CR-I-TASSER ●QUARK ●C-QUARK ●LOMETS ●MUSTER ●CEthreader ●SEGMER ●DeepFold ●DeepFoldRNA ●FoldDesign ●COFACTOR ●COACH ●MetaGO ●TripletGO ●IonCom ●FG-MD ●ModRefiner ●REMO ●DEMO ●DEMO-EM ●SPRING ●COTH ●Threpp ●PEPPI ●BSpred ●ANGLOR ●EDock ●BSP-SLIM ●SAXSTER ●FUpred ●ThreaDom ●ThreaDomEx ●EvoDesign ●BindProf ●BindProfX ●SSIPe ●GPCR-I-TASSER ●MAGELLAN ●ResQ ●STRUM ●DAMpred

●TM-score ●TM-align ●US-align ●MM-align ●RNA-align ●NW-align ●LS-align ●EDTSurf ●MVP ●MVP-Fit ●SPICKER ●HAAD ●PSSpred ●3DRobot ●MR-REX ●I-TASSER-MR ●SVMSEQ ●NeBcon ●ResPRE ●TripletRes ●DeepPotential ●WDL-RF ●ATPbind ●DockRMSD ●DeepMSA ●FASPR ●EM-Refiner ●GPU-I-TASSER

●BioLiP ●E. coli ●GLASS ●GPCR-HGmod ●GPCR-RD ●GPCR-EXP ●Tara-3D ●TM-fold ●DECOYS ●POTENTIAL ●RW/RWplus ●EvoEF ●HPSF ●THE-DB ●ADDRESS ●Alpaca-Antibody ●CASP7 ●CASP8 ●CASP9 ●CASP10 ●CASP11 ●CASP12 ●CASP13 ●CASP14

BioLiP

Search Ligand

Ligand ID    Formula    InChI    InChIKey    SMILES    Ligand name     

Browse Ligand

  • Click # to view 2D diagram of the ligand.
  • 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 ";".

    • << < 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 > >>
    Go to page
    [Click to show 2D diagrams for ligand structures]
    # ID Count Chemical
    formula     		InChI;
    InChIKey     		SMILES Ligand
    Name
    15401 B7F
    CHEMBL4570439
    ZINC000001690278    		 4 C4 H3 F7 O InChI=1S/C4H3F7O/c5-2(6,1
    -12)3(7,8)4(9,10)11/h12H,
    1H2;
    WXJFKAZDSQLPBX-UHFFFAOYSA-N    		 FC(F)(F)C(F)(F)C(F)(F)CO; C(C(C(C(F)(F)F
    )(F)F)(F)F)O; OCC(F)(F)C(F)(F)C(F)(F)F    		 2,2,3,3,4,4,4-heptafluorobutan-1-ol
    15402 B7G
    DB03338
    ZINC000048016017    		 107 C13 H26 O6 InChI=1S/C13H26O6/c1-2-3-
    4-5-6-7-18-13-12(17)11(16
    )10(15)9(8-14)19-13/h9-17
    H,2-8H2,1H3/t9-,10-,11+,1
    2-,13-/m1/s1;
    NIDYWHLDTIVRJT-UJPOAAIJSA-N    		 CCCCCCCO[C@H]1[C@@H]([C@H]([C@@H]([C@H](
    O1)CO)O)O)O; CCCCCCCO[CH]1O[CH](CO)[CH](
    O)[CH](O)[CH]1O; CCCCCCCOC1C(C(C(C(O1)CO
    )O)O)O; CCCCCCCO[C@@H]1O[C@H](CO)[C@@H](
    O)[C@H](O)[C@H]1O; O(CCCCCCC)C1OC(C(O)C(
    O)C1O)CO    		 heptyl beta-D-glucopyranoside;
    HEPTYL-BETA-D-GLUCOPYRANOSIDE;
    heptyl beta-D-glucoside;
    heptyl D-glucoside;
    heptyl glucoside
    15403 B7H
    CHEMBL4531666
    ZINC000230472943    		 1 C15 H13 F N4 O InChI=1S/C15H13FN4O/c1-7-
    11(6-17)19-20-12(7)8-4-9-
    13(10(16)5-8)18-14(21)15(
    9,2)3/h4-5H,1-3H3,(H,18,2
    1)(H,19,20);
    OQCSCPAZLQNXQT-UHFFFAOYSA-N    		 Cc1c([nH]nc1C#N)c2cc(F)c3NC(=O)C(C)(C)c3
    c2; Cc1c(n[nH]c1c2cc3c(c(c2)F)NC(=O)C3(C
    )C)C#N    		 5-(7-fluoranyl-3,3-dimethyl-2-oxidanylidene-1H-indol-5-yl)-4-methyl-1H-pyrazole-3-carbonitrile
    15404 B7I
    ZINC000263620698    		 0 C25 H28 N4 O2 InChI=1S/C25H28N4O2/c1(2-
    4-18-30-22-10-6-20(7-11-2
    2)24-26-14-15-27-24)3-5-1
    9-31-23-12-8-21(9-13-23)2
    5-28-16-17-29-25/h6-17H,1
    -5,18-19H2,(H,26,27)(H,28
    ,29);
    LGLZBONOWHSGOF-UHFFFAOYSA-N    		 c1cc(ccc1c2nccn2)OCCCCCCCOc3ccc(cc3)c4nc
    cn4; C(CCCOc1ccc(cc1)c2[nH]ccn2)CCCOc3cc
    c(cc3)c4[nH]ccn4; c1cc(ccc1c2[nH]ccn2)OC
    CCCCCCOc3ccc(cc3)c4[nH]ccn4    		 2,2'-[heptane-1,7-diylbis(oxybenzene-4,1-diyl)]bis(1H-imidazole)
    15405 B7J 1 C10 H16 N3 O14 P3 InChI=1S/C10H16N3O14P3/c1
    1-9-5(3-14)2-13(10(16)12-
    9)8-1-6(15)7(25-8)4-24-29
    (20,21)27-30(22,23)26-28(
    17,18)19/h2-3,6-8,15H,1,4
    H2,(H,20,21)(H,22,23)(H2,
    11,12,16)(H2,17,18,19)/t6
    -,7+,8+/m0/s1;
    UIFNWSMURHAIJK-XLPZGREQSA-N    		 C2(COP(=O)(O)OP(O)(OP(O)(O)=O)=O)C(CC(N1
    C(N=C(C(C=O)=C1)N)=O)O2)O; C1C(C(OC1N2C=
    C(C(=NC2=O)N)C=O)COP(=O)(O)OP(=O)(O)OP(=
    O)(O)O)O; C1[C@@H]([C@H](O[C@H]1N2C=C(C(
    =NC2=O)N)C=O)COP(=O)(O)OP(=O)(O)OP(=O)(O
    )O)O; NC1=NC(=O)N(C=C1C=O)[C@H]2C[C@H](O
    )[C@@H](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O
    )=O)O2; NC1=NC(=O)N(C=C1C=O)[CH]2C[CH](O
    )[CH](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=
    O)O2    		 2'-deoxy-5-formylcytidine 5'-(tetrahydrogen triphosphate);
    5-FodCTP
    15406 B7K 1 C21 H23 N7 O2 InChI=1S/C21H23N7O2/c1-4-
    17(29)26-7-5-16(6-8-26)27
    -12-15(11-23-27)19-18(13(
    2)3)21(30)28-20(25-19)14(
    9-22)10-24-28/h4,10-13,16
    ,18H,1,5-8H2,2-3H3/t18-/m
    0/s1;
    KGLWYCXNVRPKIE-SFHVURJKSA-N    		 CC(C)C1C(=Nc2c(cnn2C1=O)C#N)c3cnn(c3)C4C
    CN(CC4)C(=O)C=C; CC(C)[CH]1C(=O)n2ncc(C#
    N)c2N=C1c3cnn(c3)C4CCN(CC4)C(=O)C=C; CC(
    C)[C@@H]1C(=O)n2ncc(C#N)c2N=C1c3cnn(c3)C
    4CCN(CC4)C(=O)C=C    		 7-oxidanylidene-6-propan-2-yl-5-[1-(1-prop-2-enoylpiperidin-4-yl)pyrazol-4-yl]-6~{H}-pyrazolo[1,5-a]pyrimidine-3-carbonitrile
    15407 B7L
    CHEMBL5089143    		 1 C17 H12 N4 O4 InChI=1S/C17H12N4O4/c22-1
    6(13-9-20-21-6-2-5-18-15(
    13)21)19-8-11-7-10-3-1-4-
    12(17(23)24)14(10)25-11/h
    1-7,9H,8H2,(H,19,22)(H,23
    ,24);
    BICDHWPHEXMVAT-UHFFFAOYSA-N    		 c1cc2cc(oc2c(c1)C(=O)O)CNC(=O)c3cnn4c3nc
    cc4; OC(=O)c1cccc2cc(CNC(=O)c3cnn4cccnc3
    4)oc12; O=C(O)c1cccc2cc(CNC(=O)c3cnn4ccc
    nc43)oc12    		 2-({[(8R)-pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino}methyl)-1-benzofuran-7-carboxylic acid
    15408 B7M
    ZINC000034564624    		 1 C16 H28 O InChI=1S/C16H28O/c1-2-3-4
    -5-6-7-8-9-10-11-12-13-14
    -15-16-17/h4-7,16H,2-3,8-
    15H2,1H3/b5-4-,7-6+;
    OSFASEAZCNYZBW-SCFJQAPRSA-N    		 CCC\C=C/C=C/CCCCCCCCC=O; CCCC=CC=CCCCCCC
    CCC=O; O=CCCCCCCCC\C=C\C=C/CCC    		 (10E,12Z)-hexadeca-10,12-dienal
    15409 B7N
    ZINC000150349236    		 9 C45 H85 O13 P InChI=1S/C45H85O13P/c1-3-
    5-7-9-11-13-15-17-19-21-2
    3-25-27-29-31-33-38(46)55
    -35-37(36-56-59(53,54)58-
    45-43(51)41(49)40(48)42(5
    0)44(45)52)57-39(47)34-32
    -30-28-26-24-22-20-18-16-
    14-12-10-8-6-4-2/h18,20,3
    7,40-45,48-52H,3-17,19,21
    -36H2,1-2H3,(H,53,54)/b20
    -18-/t37-,40-,41-,42+,43-
    ,44-,45-/m1/s1;
    YOBFISPJJWPPTK-BAAZTTAESA-N    		 CCCCCCCCCCCCCCCCCC(=O)OC[C@H](CO[P@@](O)
    (=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@
    H](O)[C@H]1O)OC(=O)CCCCCCC\C=C/CCCCCCCC;
    O=C(OCC(OC(=O)CCCCCCC\C=C/CCCCCCCC)COP(
    =O)(OC1C(O)C(O)C(O)C(O)C1O)O)CCCCCCCCCCC
    CCCCCC; CCCCCCCCCCCCCCCCCC(=O)OC[CH](CO[
    P](O)(=O)O[CH]1[CH](O)[CH](O)[CH](O)[CH]
    (O)[CH]1O)OC(=O)CCCCCCCC=CCCCCCCCC; CCCC
    CCCCCCCCCCCCCC(=O)OC[C@H](CO[P@](=O)(O)O
    C1[C@@H]([C@H](C([C@H]([C@H]1O)O)O)O)O)O
    C(=O)CCCCCCC\C=C/CCCCCCCC; CCCCCCCCCCCCC
    CCCCC(=O)OCC(COP(=O)(O)OC1C(C(C(C(C1O)O)
    O)O)O)OC(=O)CCCCCCCC=CCCCCCCCC    		 (1R)-2-{[(S)-hydroxy{[(1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy}phosphoryl]oxy}-1-[(octadecanoyloxy)methyl]ethyl (9Z)-octadec-9-enoate
    15410 B7O
    ZINC000001206197    		 3 C26 H26 N2 O4 InChI=1S/C26H26N2O4/c1-26
    (2,3)19-7-4-17(5-8-19)24(
    29)27-20-9-11-21(12-10-20
    )28-25(30)18-6-13-22-23(1
    6-18)32-15-14-31-22/h4-13
    ,16H,14-15H2,1-3H3,(H,27,
    29)(H,28,30);
    DRELUPFLXXDYEO-UHFFFAOYSA-N    		 CC(C)(C)c1ccc(cc1)C(=O)Nc2ccc(cc2)NC(=O)
    c3ccc4c(c3)OCCO4; CC(C)(C)c1ccc(cc1)C(=O
    )Nc2ccc(NC(=O)c3ccc4OCCOc4c3)cc2    		 ~{N}-[4-[(4-~{tert}-butylphenyl)carbonylamino]phenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
    15411 B7P 4 C9 H14 F N2 O14 P3 InChI=1S/C9H14FN2O14P3/c1
    0-4-2-12(9(15)11-8(4)14)7
    -1-5(13)6(24-7)3-23-28(19
    ,20)26-29(21,22)25-27(16,
    17)18/h2,5-7,13H,1,3H2,(H
    ,19,20)(H,21,22)(H,11,14,
    15)(H2,16,17,18)/t5-,6+,7
    +/m0/s1;
    YQOCUTDPKPPQGA-RRKCRQDMSA-N    		 O[C@H]1C[C@@H](O[C@@H]1CO[P](O)(=O)O[P](
    O)(=O)O[P](O)(O)=O)N2C=C(F)C(=O)NC2=O; C
    1[C@@H]([C@H](O[C@H]1N2C=C(C(=O)NC2=O)F)
    COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O; O[CH]1C
    [CH](O[CH]1CO[P](O)(=O)O[P](O)(=O)O[P](O
    )(O)=O)N2C=C(F)C(=O)NC2=O; C1C(C(OC1N2C=
    C(C(=O)NC2=O)F)COP(=O)(O)OP(=O)(O)OP(=O)
    (O)O)O; C1=C(F)C(=O)NC(N1C2CC(O)C(O2)COP
    (=O)(O)OP(O)(OP(=O)(O)O)=O)=O    		 2'-deoxy-5-fluorouridine 5'-(tetrahydrogen triphosphate);
    5-FdUTP
    15412 B7Q
    CHEMBL5269187    		 1 C20 H22 Cl N7 O2 InChI=1S/C20H22ClN7O2/c1-
    12(2)17-18(25-19-13(8-22)
    9-24-28(19)20(17)30)14-10
    -23-27(11-14)15-3-5-26(6-
    4-15)16(29)7-21/h9-12,15,
    25H,3-7H2,1-2H3;
    UFTLGLOWZBFFND-UHFFFAOYSA-N    		 CC(C)C1=C(Nc2c(cnn2C1=O)C#N)c3cnn(c3)C4C
    CN(CC4)C(=O)CCl; CC(C)C1=C(Nc2n(ncc2C#N)
    C1=O)c3cnn(c3)C4CCN(CC4)C(=O)CCl    		 5-[1-[1-(2-chloranylethanoyl)piperidin-4-yl]pyrazol-4-yl]-7-oxidanylidene-6-propan-2-yl-4~{H}-pyrazolo[1,5-a]pyrimidine-3-carbonitrile
    15413 B7R
    CHEMBL5191035    		 2 C24 H28 N10 O InChI=1S/C24H28N10O/c1-24
    (6-7-24)31-21-20-19(5-10-
    33(22(20)35)18-12-25-15-2
    6-13-18)29-23(30-21)28-16
    -11-27-34(14-16)17-3-8-32
    (2)9-4-17/h5,10-15,17H,3-
    4,6-9H2,1-2H3,(H2,28,29,3
    0,31);
    DDQTUBYTBBXGML-UHFFFAOYSA-N    		 CN1CCC(CC1)n2cc(Nc3nc(NC4(C)CC4)c5C(=O)N
    (C=Cc5n3)c6cncnc6)cn2; CC1(CC1)Nc2c3c(nc
    (n2)Nc4cnn(c4)C5CCN(CC5)C)C=CN(C3=O)c6cn
    cnc6    		 4-[(1-methylcyclopropyl)amino]-2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]-6-pyrimidin-5-yl-pyrido[4,3-d]pyrimidin-5-one
    15414 B7S
    CHEMBL3604316
    ZINC000006119185    		 1 C9 H6 O4 InChI=1S/C9H6O4/c10-5-3-7
    (12)9-6(11)1-2-13-8(9)4-5
    /h1-4,10,12H;
    NYCXYKOXLNBYID-UHFFFAOYSA-N    		 C1(C=COc2c1c(cc(c2)O)O)=O; c1c(cc2c(c1O)
    C(=O)C=CO2)O; Oc1cc(O)c2C(=O)C=COc2c1    		 5,7-dihydroxy-4H-1-benzopyran-4-one
    15415 B7T
    CHEMBL4116294    		 1 C23 H27 N3 O2 InChI=1S/C23H27N3O2/c1-15
    -9-18(13-25-12-15)16-3-4-
    17-11-22(7-5-19(27-2)6-8-
    22)23(20(17)10-16)14-28-2
    1(24)26-23/h3-4,9-10,12-1
    3,19H,5-8,11,14H2,1-2H3,(
    H2,24,26)/t19-,22-,23-/m0
    /s1;
    XMEKMASQQBIQCX-VJBMBRPKSA-N    		 CO[CH]1CC[C]2(CC1)Cc3ccc(cc3[C]24COC(=N4
    )N)c5cncc(C)c5; Cc1cc(cnc1)c2ccc3c(c2)[C
    @@]4(COC(=N4)N)C5(C3)CCC(CC5)OC; CO[C@@H
    ]1CC[C@@]2(CC1)Cc3ccc(cc3[C@@]24COC(=N4)
    N)c5cncc(C)c5; Cc1cc(cnc1)c2ccc3c(c2)C4(
    COC(=N4)N)C5(C3)CCC(CC5)OC    		 (1r,4r)-4-methoxy-6'-(5-methyl-3-pyridinyl)-3'H-dispiro[cyclohexane-1,2'-indene-1',4''-[1,3]oxazol]-2''-amine
    15416 B7U
    ZINC000034245301    		 1 C17 H19 N O InChI=1S/C17H19NO/c1-13(1
    5-9-5-3-6-10-15)17(19)18-
    14(2)16-11-7-4-8-12-16/h3
    -14H,1-2H3,(H,18,19)/t13-
    ,14+/m0/s1;
    ZWNCJNODOVPNTF-UONOGXRCSA-N    		 C[CH](NC(=O)[CH](C)c1ccccc1)c2ccccc2; C[
    C@@H](NC(=O)[C@@H](C)c1ccccc1)c2ccccc2;
    C[C@@H](c1ccccc1)C(=O)N[C@H](C)c2ccccc2;
    O=C(C(C)c1ccccc1)NC(C)c2ccccc2; CC(c1cc
    ccc1)C(=O)NC(C)c2ccccc2    		 (2S)-2-phenyl-N-[(1R)-1-phenylethyl]propanamide
    15417 B7V
    CHEMBL4071005    		 2 C17 H18 Cl N5 O3 InChI=1S/C17H18ClN5O3/c1-
    25-15-6-11(2-3-13(15)18)2
    1-17-12(16(20)24)8-23(22-
    17)14-9-26-5-4-10(14)7-19
    /h2-3,6,8,10,14H,4-5,9H2,
    1H3,(H2,20,24)(H,21,22)/t
    10-,14+/m1/s1;
    MFWQXZZXOUIDTN-YGRLFVJLSA-N    		 COc1cc(ccc1Cl)Nc2c(cn(n2)C3COCCC3C#N)C(=
    O)N; COc1cc(ccc1Cl)Nc2c(cn(n2)[C@H]3COCC
    [C@@H]3C#N)C(=O)N; COc1cc(Nc2nn(cc2C(N)=
    O)[C@H]3COCC[C@@H]3C#N)ccc1Cl; C(c2cn(C1
    C(CCOC1)C#N)nc2Nc3cc(OC)c(cc3)Cl)(N)=O;
    COc1cc(Nc2nn(cc2C(N)=O)[CH]3COCC[CH]3C#N
    )ccc1Cl    		 3-[(4-chloro-3-methoxyphenyl)amino]-1-[(3R,4S)-4-cyanooxan-3-yl]-1H-pyrazole-4-carboxamide
    15418 B7W
    CHEMBL2152265
    ZINC000095573598    		 4 C18 H14 N4 InChI=1S/C18H14N4/c19-15-
    5-1-3-12(7-15)14-8-16-17(
    11-22-18(16)21-10-14)13-4
    -2-6-20-9-13/h1-11H,19H2,
    (H,21,22);
    YWOJRGRRNWQSOH-UHFFFAOYSA-N    		 Nc1cccc(c1)c2cnc3[nH]cc(c4cccnc4)c3c2; c
    1cc(cc(c1)N)c2cc3c(c[nH]c3nc2)c4cccnc4    		 3-(3-pyridin-3-yl-1~{H}-pyrrolo[2,3-b]pyridin-5-yl)aniline
    15419 B7X 2 C26 H40 N7 O20 P3 S InChI=1S/C26H40N7O20P3S/c
    1-26(2,21(40)24(41)29-4-3
    -15(35)28-5-6-57-17(38)8-
    13(34)7-16(36)37)10-50-56
    (47,48)53-55(45,46)49-9-1
    4-20(52-54(42,43)44)19(39
    )25(51-14)33-12-32-18-22(
    27)30-11-31-23(18)33/h11-
    12,14,19-21,25,39-40H,3-1
    0H2,1-2H3,(H,28,35)(H,29,
    41)(H,36,37)(H,45,46)(H,4
    7,48)(H2,27,30,31)(H2,42,
    43,44)/t14-,19-,20-,21+,2
    5-/m1/s1;
    OYCNZOVOKFUQPU-CKRMAKSASA-N    		 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)
    CC(=O)CC(O)=O; CC(C)(COP(=O)(O)OP(=O)(O)
    OC[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2n
    cnc3N)O)OP(=O)(O)O)[C@H](C(=O)NCCC(=O)NC
    CSC(=O)CC(=O)CC(=O)O)O; c1nc(c2c(n1)n(cn
    2)C3C(O)C(C(COP(=O)(O)OP(OCC(C(O)C(=O)NC
    CC(NCCSC(CC(=O)CC(O)=O)=O)=O)(C)C)(=O)O)
    O3)OP(O)(O)=O)N; CC(C)(COP(=O)(O)OP(=O)(
    O)OCC1C(C(C(O1)n2cnc3c2ncnc3N)O)OP(=O)(O
    )O)C(C(=O)NCCC(=O)NCCSC(=O)CC(=O)CC(=O)O
    )O; CC(C)(CO[P](O)(=O)O[P](O)(=O)OC[CH]1
    O[CH]([CH](O)[CH]1O[P](O)(O)=O)n2cnc3c(N
    )ncnc23)[CH](O)C(=O)NCCC(=O)NCCSC(=O)CC(
    =O)CC(O)=O    		 (3R,5R,9R)-1-[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydrofuran-2-yl]-3,5,9-trihydroxy-8,8-dimethyl-10,14,19,21-tetraoxo-2,4,6-trioxa-18-thia-11,15-diaza-3,5-diphosphatricosan-23-oic acid 3,5-dioxide (non-preferred name)
    15420 B7Y 1 C17 H22 Cl N O4 InChI=1S/C17H22ClNO4/c1-1
    1(2)15(17(22)23-3)19-16(2
    1)13-7-4-6-12(10-13)14(20
    )8-5-9-18/h4,6-7,10-11,15
    H,5,8-9H2,1-3H3,(H,19,21)
    /t15-/m0/s1;
    VVOUIVLXVGNARI-HNNXBMFYSA-N    		 COC(=O)[C@@H](NC(=O)c1cccc(c1)C(=O)CCCCl
    )C(C)C; CC(C)[C@@H](C(=O)OC)NC(=O)c1cccc
    (c1)C(=O)CCCCl; COC(=O)[CH](NC(=O)c1cccc
    (c1)C(=O)CCCCl)C(C)C; CC(C)C(C(=O)OC)NC(
    =O)c1cccc(c1)C(=O)CCCCl    		 methyl (2S)-2-[[3-(4-chloranylbutanoyl)phenyl]carbonylamino]-3-methyl-butanoate
    15421 B7Z 1 C19 H23 N7 O2 InChI=1S/C19H23N7O2/c1-2-
    16(27)25-9-7-24(8-10-25)6
    -4-14-11-23-26(12-14)18-1
    7-15(3-5-20-18)19(28)22-1
    3-21-17/h3,5,11-13H,2,4,6
    -10H2,1H3,(H,21,22,28);
    NWZZGCCTCMQFDY-UHFFFAOYSA-N    		 CCC(=O)N1CCN(CC1)CCc2cnn(c2)c3c4c(ccn3)C
    (=O)NC=N4; CCC(=O)N1CCN(CC1)CCc2cnn(c2)c
    3nccc4C(=O)NC=Nc34    		 8-[4-[2-(4-propanoylpiperazin-1-yl)ethyl]pyrazol-1-yl]-3~{H}-pyrido[3,4-d]pyrimidin-4-one
    15422 B80
    CHEMBL567165
    ZINC000053119654    		 2 C22 H23 F N4 O6 S2 InChI=1S/C22H23FN4O6S2/c1
    -3-16-11-18(28)20(22(29)2
    7(16)12-13-4-6-14(23)7-5-
    13)21-24-17-9-8-15(25-34(
    2,30)31)10-19(17)35(32,33
    )26-21/h4-10,16,25,28H,3,
    11-12H2,1-2H3,(H,24,26)/t
    16-/m0/s1;
    GOKCBBJQDMIWKP-INIZCTEOSA-N    		 CC[CH]1CC(=C(C(=O)N1Cc2ccc(F)cc2)C3=Nc4c
    cc(N[S](C)(=O)=O)cc4[S](=O)(=O)N3)O; Fc1
    ccc(cc1)CN4C(=O)C(C3=Nc2c(cc(cc2)NS(=O)(
    =O)C)S(=O)(=O)N3)=C(O)CC4CC; CC[C@H]1CC(
    =C(C(=O)N1Cc2ccc(F)cc2)C3=Nc4ccc(N[S](C)
    (=O)=O)cc4[S](=O)(=O)N3)O; CC[C@H]1CC(=C
    (C(=O)N1Cc2ccc(cc2)F)C3=Nc4ccc(cc4S(=O)(
    =O)N3)NS(=O)(=O)C)O; CCC1CC(=C(C(=O)N1Cc
    2ccc(cc2)F)C3=Nc4ccc(cc4S(=O)(=O)N3)NS(=
    O)(=O)C)O    		 N-{3-[(6S)-6-ethyl-1-(4-fluorobenzyl)-4-hydroxy-2-oxo-1,2,5,6-tetrahydropyridin-3-yl]-1,1-dioxido-2H-1,2,4-benzothiadiazin-7-yl}methanesulfonamide
    15423 B81
    CHEMBL440283
    DB01524
    ZINC000003814414    		 1 C19 H30 O2 InChI=1S/C19H30O2/c1-18-9
    -7-13(20)11-12(18)3-4-14-
    15-5-6-17(21)19(15,2)10-8
    -16(14)18/h3,13-17,20-21H
    ,4-11H2,1-2H3/t13-,14-,15
    -,16-,17-,18-,19-/m0/s1;
    QADHLRWLCPCEKT-LOVVWNRFSA-N    		 C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)C
    C=C4[C@@]3(CC[C@@H](C4)O)C; CC12CCC3C(C1
    CCC2O)CC=C4C3(CCC(C4)O)C; OC4CCC1(C(=CCC
    2C1CCC3(C2CCC3O)C)C4)C; C[C@]12CC[C@H]3[
    C@@H](CC=C4C[C@@H](O)CC[C@]34C)[C@@H]1CC
    [C@@H]2O; C[C]12CC[CH]3[CH](CC=C4C[CH](O
    )CC[C]34C)[CH]1CC[CH]2O    		 (3alpha,8alpha,17beta)-androst-5-ene-3,17-diol;
    5-Androstenediol
    15424 B82
    CHEMBL178657
    DB07429
    ZINC000000859479    		 4 C18 H19 Br N2 O5 S InChI=1S/C18H19BrN2O5S/c1
    -3-21(4-2)27(25,26)16-11-
    12(9-10-14(16)19)17(22)20
    -15-8-6-5-7-13(15)18(23)2
    4/h5-11H,3-4H2,1-2H3,(H,2
    0,22)(H,23,24);
    VNOMZKMKBNFCMC-UHFFFAOYSA-N    		 CCN(CC)S(=O)(=O)c1cc(ccc1Br)C(=O)Nc2cccc
    c2C(=O)O; CCN(CC)[S](=O)(=O)c1cc(ccc1Br)
    C(=O)Nc2ccccc2C(O)=O    		 2-({[4-bromo-3-(diethylsulfamoyl)phenyl]carbonyl}amino)benzoic acid;
    2-({4-bromo-3-[(diethylamino)sulfonyl]benzoyl}amino)benzoic acid
    15425 B83
    ZINC000012341147    		 1 C27 H28 N2 O4 InChI=1S/C27H28N2O4/c1-18
    -14-19(2)17-29(16-18)24-1
    3-12-20(15-25(24)33-21-8-
    4-3-5-9-21)26(30)28-23-11
    -7-6-10-22(23)27(31)32/h3
    -13,15,18-19H,14,16-17H2,
    1-2H3,(H,28,30)(H,31,32)/
    t18-,19+;
    YMZMFFRGSWCLPY-KDURUIRLSA-N    		 C[CH]1C[CH](C)CN(C1)c2ccc(cc2Oc3ccccc3)C
    (=O)Nc4ccccc4C(O)=O; C[C@@H]1C[C@H](C)CN
    (C1)c2ccc(cc2Oc3ccccc3)C(=O)Nc4ccccc4C(O
    )=O; C[C@@H]1C[C@@H](CN(C1)c2ccc(cc2Oc3c
    cccc3)C(=O)Nc4ccccc4C(=O)O)C; CC1CC(CN(C
    1)c2ccc(cc2Oc3ccccc3)C(=O)Nc4ccccc4C(=O)
    O)C    		 2-[({4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-3-phenoxyphenyl}carbonyl)amino]benzoic acid;
    2-({4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-3-phenoxybenzoyl}amino)benzoic acid
    15426 B84
    CHEMBL575726
    ZINC000014211126    		 1 C26 H33 N5 O4 S2 InChI=1S/C26H33N5O4S2/c1-
    30-13-15-31(16-14-30)37(3
    3,34)20-9-7-19(8-10-20)21
    (17-18-5-3-4-6-18)24(32)2
    9-26-27-22-11-12-23(35-2)
    28-25(22)36-26/h7-12,18,2
    1H,3-6,13-17H2,1-2H3,(H,2
    7,29,32)/t21-/m1/s1;
    GMGMDWSPSKXMJH-OAQYLSRUSA-N    		 CN1CCN(CC1)S(=O)(=O)c2ccc(cc2)C(CC3CCCC3
    )C(=O)Nc4nc5ccc(nc5s4)OC; COc1ccc2nc(NC(
    =O)[CH](CC3CCCC3)c4ccc(cc4)[S](=O)(=O)N5
    CCN(C)CC5)sc2n1; O=S(=O)(N1CCN(C)CC1)c2c
    cc(cc2)C(C(=O)Nc3nc4ccc(nc4s3)OC)CC5CCCC
    5; CN1CCN(CC1)S(=O)(=O)c2ccc(cc2)[C@@H](
    CC3CCCC3)C(=O)Nc4nc5ccc(nc5s4)OC; COc1cc
    c2nc(NC(=O)[C@H](CC3CCCC3)c4ccc(cc4)[S](
    =O)(=O)N5CCN(C)CC5)sc2n1    		 (2R)-3-cyclopentyl-N-(5-methoxy[1,3]thiazolo[5,4-b]pyridin-2-yl)-2-{4-[(4-methylpiperazin-1-yl)sulfonyl]phenyl}propanamide
    15427 B85
    CHEMBL299737
    ZINC000002168364    		 6 C7 H9 O3 P InChI=1S/C7H9O3P/c8-11(9,
    10)6-7-4-2-1-3-5-7/h1-5H,
    6H2,(H2,8,9,10);
    OGBVRMYSNSKIEF-UHFFFAOYSA-N    		 O[P](O)(=O)Cc1ccccc1; O=P(O)(O)Cc1ccccc1
    ; c1ccc(cc1)CP(=O)(O)O    		 benzylphosphonic acid
    15428 B86
    CHEMBL1076257
    DB12957
    ZINC000017311164    		 1 C9 H12 F N3 O4 InChI=1S/C9H12FN3O4/c10-4
    -2-13(9(16)12-8(4)11)7-1-
    5(15)6(3-14)17-7/h2,5-7,1
    4-15H,1,3H2,(H2,11,12,16)
    /t5-,6+,7+/m0/s1;
    IDYKCXHJJGMAEV-RRKCRQDMSA-N    		 NC1=NC(=O)N(C=C1F)[CH]2C[CH](O)[CH](CO)O
    2; C1[C@@H]([C@H](O[C@H]1N2C=C(C(=NC2=O)
    N)F)CO)O; NC1=NC(=O)N(C=C1F)[C@H]2C[C@H]
    (O)[C@@H](CO)O2; C1C(C(OC1N2C=C(C(=NC2=O
    )N)F)CO)O; FC=1C(=NC(=O)N(C=1)C2OC(C(O)C
    2)CO)N    		 2'-deoxy-5-fluorocytidine
    15429 B87
    CHEMBL1081559
    ZINC000096315970    		 4 C22 H25 N5 O S InChI=1S/C22H25N5OS/c28-2
    2(27-7-3-4-8-27)15-25-9-1
    1-26(12-10-25)21-14-18(23
    -16-24-21)20-13-17-5-1-2-
    6-19(17)29-20/h1-2,5-6,13
    -14,16H,3-4,7-12,15H2;
    NDLZMZLRTHDNSQ-UHFFFAOYSA-N    		 O=C(N1CCCC1)CN5CCN(c4ncnc(c3sc2ccccc2c3)
    c4)CC5; O=C(CN1CCN(CC1)c2cc(ncn2)c3sc4cc
    ccc4c3)N5CCCC5; c1ccc2c(c1)cc(s2)c3cc(nc
    n3)N4CCN(CC4)CC(=O)N5CCCC5    		 4-(1-benzothiophen-2-yl)-6-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]pyrimidine
    15430 B88
    ZINC000025109126    		 1 C7 H14 N O6 P InChI=1S/C7H14NO6P/c1-4(8
    )15(13,14)3-5(7(11)12)2-6
    (9)10/h4-5H,2-3,8H2,1H3,(
    H,9,10)(H,11,12)(H,13,14)
    /t4-,5-/m1/s1;
    LWODXTSWCZWQHR-RFZPGFLSSA-N    		 C[C@H](N)[P@](=O)(C[C@@H](CC(=O)O)C(=O)O
    )O; C[CH](N)[P](O)(=O)C[CH](CC(O)=O)C(O)
    =O; O=P(O)(C(N)C)CC(C(=O)O)CC(=O)O; CC(N
    )P(=O)(CC(CC(=O)O)C(=O)O)O; C[C@H](N)[P]
    (O)(=O)C[C@@H](CC(O)=O)C(O)=O    		 (2S)-2-{[(S)-[(1R)-1-aminoethyl](hydroxy)phosphoryl]methyl}butanedioic acid
    15431 B89
    ZINC000013539408    		 5 C17 H24 Cl N O4 InChI=1S/C17H24ClNO4/c1-2
    -14(19-23-7-3-6-18)17-15(
    20)10-13(11-16(17)21)12-4
    -8-22-9-5-12/h3,6,12-13,2
    0H,2,4-5,7-11H2,1H3/b6-3+
    ,19-14+/t13-/m0/s1;
    IOYNQIMAUDJVEI-FGWLPLFYSA-N    		 Cl[C@H]=CCO\N=C(\C=2C(=O)CC(C1CCOCC1)CC=
    2O)CC; CCC(=NOCC=CCl)C1=C(O)C[CH](CC1=O)
    C2CCOCC2; CCC(=NOCC=CCl)C1=C(CC(CC1=O)C2
    CCOCC2)O; CC/C(=N\OC/C=C/Cl)/C1=C(C[C@@H
    ](CC1=O)C2CCOCC2)O; CC\C(=N/OC/C=C/Cl)C1
    =C(O)C[C@@H](CC1=O)C2CCOCC2    		 (5S)-2-[(1E)-N-{[(2E)-3-chloroprop-2-en-1-yl]oxy}propanimidoyl]-3-hydroxy-5-(tetrahydro-2H-pyran-4-yl)cyclohex-2-en-1-one;
    tepraloxydim
    15432 B8B 4 C6 H7 B18 Co N2 O2 S InChI=1S/C4H7B9N2O2S.C2B9
    .Co/c14-18(16,17)15-2-1-4
    -3-5-7-6(4)10(4)8(3,4)9(3
    ,5)11(5,7)12(6,7,10)13(8,
    9,10)11;1-2-4-5-3(1)7(1)6
    (1,2)8(2,4)10(4,5)9(3,5,7
    )11(6,7,8)10;/h15H,1-2H2,
    (H2,14,16,17);;/q2*-3;+6;
    XNSHSPCCSMHWNL-UHFFFAOYSA-N    		 B1234B567B189B212B33%10B454B656B787B911C
    232C4%105[Co]76121234B567B118B559B66%10B
    272B667B%1055B911B565C318C4752CCNS(=O)(=
    O)N; N[S](=O)(=O)NCC[C]1234[C@]56[B]789[
    B]15%10[B]7%11%12[B]8%13%14[B]69%15[B]%1
    3%16%17[B]%11%14%18[B]2%10%12[B]3%16%18[
    Co]4%15%17%19%20[B]%21%22%23[C@@]%24%25[
    C@]%26%27[B]%24%28%29[B]%21%25%30[B]%28%
    31%32[B]%26%29%33[B]%19%27%34[B]%31%33%3
    5[B]%22%30%32[B]%20%23%34%35; N[S](=O)(=
    O)NCC[C]1234[C]56[B]789[B]15%10[B]7%11%1
    2[B]8%13%14[B]69%15[B]%13%16%17[B]%11%14
    %18[B]2%10%12[B]3%16%18[Co]4%15%17%19%20
    [B]%21%22%23[C]%24%25[C]%26%27[B]%24%28%
    29[B]%21%25%30[B]%28%31%32[B]%26%29%33[B
    ]%19%27%34[B]%31%33%35[B]%22%30%32[B]%20
    %23%34%35    		 cobaltcarborane
    15433 B8C 1 C21 H25 N4 O15 P InChI=1S/C21H25N4O15P/c1-
    7-3-9-10(4-8(7)2)25(5-11(
    26)13(28)12(27)6-39-41(36
    ,37)38)18-21(24-9,19(34)2
    3-20(35)22-18)40-15(17(32
    )33)14(29)16(30)31/h3-4,1
    1-13,24,26-29H,5-6H2,1-2H
    3,(H,30,31)(H,32,33)(H,23
    ,34,35)(H2,36,37,38)/b15-
    14+/t11-,12-,13-,21-/m0/s
    1;
    CYUZEIATLQOYCB-IVDAFHBWSA-N    		 Cc1cc2N[C@@]3(O\C(C(O)=O)=C(O)/C(O)=O)C(
    =O)NC(=O)N=C3N(C[C@H](O)[C@H](O)[C@@H](O
    )CO[P](O)(O)=O)c2cc1C; Cc1cc2c(cc1C)N(C3
    =NC(=O)NC(=O)C3(N2)OC(=C(C(=O)O)O)C(=O)O
    )CC(C(C(COP(=O)(O)O)O)O)O; Cc1cc2N[C]3(O
    C(C(O)=O)=C(O)C(O)=O)C(=O)NC(=O)N=C3N(C[
    CH](O)[CH](O)[CH](O)CO[P](O)(O)=O)c2cc1C
    ; Cc1cc2c(cc1C)N(C3=NC(=O)NC(=O)[C@@]3(N
    2)O/C(=C(\C(=O)O)/O)/C(=O)O)C[C@@H]([C@@
    H]([C@H](COP(=O)(O)O)O)O)O    		 (~{E})-2-[[(4~{a}~{S})-7,8-dimethyl-2,4-bis(oxidanylidene)-10-[(2~{S},3~{S},4~{S})-2,3,4-tris(oxidanyl)-5-phosphonooxy-pentyl]-5~{H}-benzo[g]pteridin-4~{a}-yl]oxy]-3-oxidanyl-but-2-enedioic acid
    15434 B8D 1 C7 H14 O6 InChI=1S/C7H14O6/c1-12-6-
    3(2-8)13-7(11)5(10)4(6)9/
    h3-11H,2H2,1H3/t3-,4-,5-,
    6-,7+/m1/s1;
    UGQUOHHDWLIZQM-GKHCUFPYSA-N    		 CO[CH]1[CH](O)[CH](O)[CH](O)O[CH]1CO; CO
    [C@H]1[C@H](O)[C@@H](O)[C@@H](O)O[C@@H]1
    CO; OC1C(OC)C(OC(O)C1O)CO; COC1C(OC(C(C1
    O)O)O)CO; CO[C@@H]1[C@H](O[C@@H]([C@@H](
    [C@H]1O)O)O)CO    		 4-O-methyl-alpha-D-glucopyranose;
    4-O-methyl-alpha-D-glucose;
    4-O-methyl-D-glucose;
    4-O-methyl-glucose
    15435 B8E
    ZINC000000134784    		 2 C13 H13 N O2 S InChI=1S/C13H13NO2S/c1-9-
    11(8-12(15)16-2)14-13(17-
    9)10-6-4-3-5-7-10/h3-7H,8
    H2,1-2H3;
    IGRGQWSVDTYHID-UHFFFAOYSA-N    		 Cc1c(nc(s1)c2ccccc2)CC(=O)OC; COC(=O)Cc1
    nc(sc1C)c2ccccc2    		 methyl 2-(5-methyl-2-phenyl-1,3-thiazol-4-yl)ethanoate
    15436 B8F
    CHEMBL487887
    ZINC000013558221    		 1 C30 H46 O3 InChI=1S/C30H46O3/c1-18-1
    0-15-30(25(32)33)17-16-28
    (6)20(24(30)19(18)2)8-9-2
    2-27(5)13-12-23(31)26(3,4
    )21(27)11-14-29(22,28)7/h
    8,18-19,21-22,24H,9-17H2,
    1-7H3,(H,32,33)/t18-,19+,
    21+,22-,24+,27+,28-,29-,3
    0+/m1/s1;
    MUCRYNWJQNHDJH-OADIDDRXSA-N    		 CC1CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(=O)C5(
    C)C)C)C)C2C1C)C)C(=O)O; C[C@@H]1CC[C@@]2
    (CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CCC(=O)C
    (C)(C)[C@@H]5CC[C@@]34C)[C@@H]2[C@H]1C)C
    (O)=O; C1C(=O)C(C3C(C1)(C2CC=C4C(C2(C)CC
    3)(CCC5(C4C(C(CC5)C)C)C(=O)O)C)C)(C)C; C
    [C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]
    3(CC[C@@H]5[C@@]4(CCC(=O)C5(C)C)C)C)[C@@
    H]2[C@H]1C)C)C(=O)O; C[CH]1CC[C]2(CC[C]3
    (C)C(=CC[CH]4[C]5(C)CCC(=O)C(C)(C)[CH]5C
    C[C]34C)[CH]2[CH]1C)C(O)=O    		 (5beta)-3-oxours-12-en-28-oic acid;
    Ursonic acid
    15437 B8H
    ZINC000096095282    		 0 C10 H15 N2 O9 P InChI=1S/C10H15N2O9P/c1-1
    2-2-4(9(15)11-10(12)16)8-
    7(14)6(13)5(21-8)3-20-22(
    17,18)19/h2,5-8,13-14H,3H
    2,1H3,(H,11,15,16)(H2,17,
    18,19)/t5-,6-,7-,8+/m1/s1;
    VORAOZTXNOXTGQ-XUTVFYLZSA-N    		 CN1C=C([C@@H]2O[C@H](CO[P](O)(O)=O)[C@@H
    ](O)[C@H]2O)C(=O)NC1=O; CN1C=C(C(=O)NC1=
    O)C2C(C(C(O2)COP(=O)(O)O)O)O; CN1C=C([CH
    ]2O[CH](CO[P](O)(O)=O)[CH](O)[CH]2O)C(=O
    )NC1=O; CN1C=C(C(=O)NC1=O)[C@H]2[C@@H]([
    C@@H]([C@H](O2)COP(=O)(O)O)O)O    		 [(2~{R},3~{S},4~{R},5~{S})-5-[1-methyl-2,4-bis(oxidanylidene)pyrimidin-5-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methyl dihydrogen phosphate
    15438 B8I
    CHEMBL5184305    		 2 C25 H32 N10 O3 InChI=1S/C25H32N10O3/c1-3
    2-16-18(15-27-32)29-24-30
    -20-7-9-34(10-8-26)23(36)
    21(20)22(31-24)28-17-3-5-
    19(6-4-17)33-11-13-35(14-
    12-33)25(37)38-2/h7,9,15-
    17,19H,3-6,10-14H2,1-2H3,
    (H2,28,29,30,31)/t17-,19-;
    HGLZLKIEOLRRSD-UAPYVXQJSA-N    		 COC(=O)N1CCN(CC1)[CH]2CC[CH](CC2)Nc3nc(N
    c4cnn(C)c4)nc5C=CN(CC#N)C(=O)c35; Cn1cc(
    cn1)Nc2nc3c(c(n2)NC4CCC(CC4)N5CCN(CC5)C(
    =O)OC)C(=O)N(C=C3)CC#N; COC(=O)N1CCN(CC1
    )[C@@H]2CC[C@H](CC2)Nc3nc(Nc4cnn(C)c4)nc
    5C=CN(CC#N)C(=O)c35    		 methyl 4-[4-[[6-(cyanomethyl)-2-[(1-methylpyrazol-4-yl)amino]-5-oxidanylidene-pyrido[4,3-d]pyrimidin-4-yl]amino]cyclohexyl]piperazine-1-carboxylate
    15439 B8J 2 C33 H35 F3 N8 O2 InChI=1S/C33H35F3N8O2/c1-
    40-28-5-2-3-6-29(28)44(32
    (40)46)24-11-16-41(17-12-
    24)14-4-15-43-27-13-18-42
    (31(45)26-19-37-21-38-26)
    20-25(27)30(39-43)22-7-9-
    23(10-8-22)33(34,35)36/h2
    -3,5-10,19,21,24H,4,11-18
    ,20H2,1H3,(H,37,38);
    MHNXUUQVKHVSPU-UHFFFAOYSA-N    		 CN1c2ccccc2N(C1=O)C3CCN(CC3)CCCn4c5c(c(n
    4)c6ccc(cc6)C(F)(F)F)CN(CC5)C(=O)c7cnc[n
    H]7; CN1C(=O)N(C2CCN(CCCn3nc(c4ccc(cc4)C
    (F)(F)F)c5CN(CCc35)C(=O)c6[nH]cnc6)CC2)c
    7ccccc17; c21ccccc1N(C(=O)N2C3CCN(CC3)CC
    Cn4c6c(c(n4)c5ccc(cc5)C(F)(F)F)CN(CC6)C(
    c7ncnc7)=O)C    		 1-[1-(3-{5-(1H-imidazole-5-carbonyl)-3-[4-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridin-1-yl}propyl)piperidin-4-yl]-3-methyl-1,3-dihydro-2H-benzimidazol-2-one
    15440 B8K 0 C12 H18 N5 O9 P InChI=1S/C12H18N5O9P/c1-4
    (18)16-3-17(9-6(16)10(21)
    15-12(13)14-9)11-8(20)7(1
    9)5(26-11)2-25-27(22,23)2
    4/h5,7-8,11,19-20H,2-3H2,
    1H3,(H2,22,23,24)(H3,13,1
    4,15,21)/t5-,7-,8-,11-/m1
    /s1;
    DXTUMKLYEDQWDN-IOSLPCCCSA-N    		 CC(=O)N1CN(C2=C1C(=O)NC(=N2)N)[C@H]3[C@@
    H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O; CC(=
    O)N1CN(C2=C1C(=O)NC(=N2)N)C3C(C(C(O3)COP
    (=O)(O)O)O)O; CC(=O)N1CN([CH]2O[CH](CO[P
    ](O)(O)=O)[CH](O)[CH]2O)C3=C1C(=O)NC(=N3
    )N; CC(=O)N1CN([C@@H]2O[C@H](CO[P](O)(O)
    =O)[C@@H](O)[C@H]2O)C3=C1C(=O)NC(=N3)N    		 7-acetyl, guanosine-5'-monophosphate
    15441 B8L
    DB02155
    ZINC000034285255    		 1 C32 H36 N2 O7 InChI=1S/C32H36N2O7/c1-4-
    19(2)24-16-22(11-13-27(24
    )35)31(38)34-26-18-33-15-
    5-6-29(26)41-32(39)21-9-7
    -20(8-10-21)30(37)25-17-2
    3(40-3)12-14-28(25)36/h7-
    14,16-17,19,26,29,33,35-3
    6H,4-6,15,18H2,1-3H3,(H,3
    4,38)/t19-,26+,29+/m0/s1;
    XVLMXAUKCDSMMW-YXLARRHKSA-N    		 CC[CH](C)c1cc(ccc1O)C(=O)N[CH]2CNCCC[CH]
    2OC(=O)c3ccc(cc3)C(=O)c4cc(OC)ccc4O; CCC
    (C)c1cc(ccc1O)C(=O)NC2CNCCCC2OC(=O)c3ccc
    (cc3)C(=O)c4cc(ccc4O)OC; CC[C@H](C)c1cc(
    ccc1O)C(=O)N[C@@H]2CNCCC[C@H]2OC(=O)c3cc
    c(cc3)C(=O)c4cc(ccc4O)OC; O=C(c1cc(OC)cc
    c1O)c2ccc(cc2)C(=O)OC4CCCNCC4NC(=O)c3ccc
    (O)c(c3)C(C)CC; CC[C@H](C)c1cc(ccc1O)C(=
    O)N[C@@H]2CNCCC[C@H]2OC(=O)c3ccc(cc3)C(=
    O)c4cc(OC)ccc4O    		 3-[(3-SEC-BUTYL-4-HYDROXYBENZOYL)AMINO]AZEPAN-4-YL 4-(2-HYDROXY-5-METHOXYBENZOYL)BENZOATE;
    BALANOL ANALOG 8
    15442 B8M
    ZINC000058632247    		 1 C16 H30 O InChI=1S/C16H30O/c1-2-3-4
    -5-6-7-8-9-10-11-12-13-14
    -15-16-17/h6-9,17H,2-5,10
    -16H2,1H3/b7-6-,9-8+;
    IUVFLMAKSXSTQK-NMMTYZSQSA-N    		 CCCCC\C=C/C=C/CCCCCCCO; CCCCCC=CC=CCCCCC
    CCO; OCCCCCCC/C=C/C=C\CCCCC    		 (8E,10Z)-HEXADECA-8,10-DIEN-1-OL
    15443 B8N 0 C14 H22 N3 O11 P InChI=1S/C14H22N3O11P/c1-
    16-4-6(12(20)17(14(16)23)
    3-2-7(15)13(21)22)11-10(1
    9)9(18)8(28-11)5-27-29(24
    ,25)26/h4,7-11,18-19H,2-3
    ,5,15H2,1H3,(H,21,22)(H2,
    24,25,26)/t7-,8-,9-,10-,1
    1+/m1/s1;
    BVRIEBGMUPJSJF-ILAIQSSSSA-N    		 CN1C=C(C(=O)N(C1=O)CC[C@H](C(=O)O)N)[C@H
    ]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O
    ; CN1C=C([CH]2O[CH](CO[P](O)(O)=O)[CH](O
    )[CH]2O)C(=O)N(CC[CH](N)C(O)=O)C1=O; CN1
    C=C(C(=O)N(C1=O)CCC(C(=O)O)N)C2C(C(C(O2)
    COP(=O)(O)O)O)O; CN1C=C([C@@H]2O[C@H](CO
    [P](O)(O)=O)[C@@H](O)[C@H]2O)C(=O)N(CC[C
    @@H](N)C(O)=O)C1=O    		 (2~{R})-2-azanyl-4-[5-[(2~{S},3~{R},4~{S},5~{R})-3,4-bis(oxidanyl)-5-(phosphonooxymethyl)oxolan-2-yl]-3-methyl-2,6-bis(oxidanylidene)pyrimidin-1-yl]butanoic acid
    15444 B8O
    CHEMBL4574669    		 2 C21 H25 N5 O3 InChI=1S/C21H25N5O3/c1-25
    -11-14(13-3-4-17-18(10-13
    )29-8-7-28-17)9-15(12-25)
    23-21-24-16-5-6-22-19(16)
    20(27)26(21)2/h3-6,10,14-
    15,22H,7-9,11-12H2,1-2H3,
    (H,23,24)/t14-,15+/m0/s1;
    PUFPGLSWMMJNSE-LSDHHAIUSA-N    		 CN1C[CH](C[CH](C1)c2ccc3OCCOc3c2)NC4=Nc5
    cc[nH]c5C(=O)N4C; CN1C[C@@H](C[C@@H](C1)
    c2ccc3OCCOc3c2)NC4=Nc5cc[nH]c5C(=O)N4C;
    CN1CC(CC(C1)NC2=Nc3cc[nH]c3C(=O)N2C)c4cc
    c5c(c4)OCCO5; CN1C[C@H](C[C@H](C1)NC2=Nc
    3cc[nH]c3C(=O)N2C)c4ccc5c(c4)OCCO5; C1(C
    N(CC(C1)NC2=Nc3c(C(N2C)=O)ncc3)C)c4cc5c(
    cc4)OCCO5    		 2-{[(3R,5R)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methylpiperidin-3-yl]amino}-3-methyl-3,5-dihydro-4H-pyrrolo[3,2-d]pyrimidin-4-one
    15445 B8P
    CHEMBL4095967    		 1 C17 H15 N3 O3 InChI=1S/C17H15N3O3/c21-1
    6(22)9-8-15-17(23-11-12-5
    -3-4-10-18-12)20-14-7-2-1
    -6-13(14)19-15/h1-7,10H,8
    -9,11H2,(H,21,22);
    TXJSUZJFIYIMRT-UHFFFAOYSA-N    		 c1ccc2c(c1)nc(c(n2)OCc3ccccn3)CCC(=O)O;
    c21ccccc1nc(CCC(=O)O)c(n2)OCc3ccccn3; OC
    (=O)CCc1nc2ccccc2nc1OCc3ccccn3    		 3-{3-[(pyridin-2-yl)methoxy]quinoxalin-2-yl}propanoic acid
    15446 B8Q 0 C10 H18 N3 O8 P InChI=1S/C10H18N3O8P/c1-1
    2-6(11)2-3-13(10(12)16)9-
    8(15)7(14)5(21-9)4-20-22(
    17,18)19/h2-3,5-9,14-15H,
    4,11H2,1H3,(H2,17,18,19)/
    t5-,6+,7-,8-,9-/m1/s1;
    HUUPYGHSEPUDJF-ANZWQOBJSA-N    		 CN1C(C=CN(C1=O)C2C(C(C(O2)COP(=O)(O)O)O)
    O)N; CN1[CH](N)C=CN([CH]2O[CH](CO[P](O)(
    O)=O)[CH](O)[CH]2O)C1=O; CN1C(C=CN(C1=O)
    [C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O
    )O)O)N; CN1[C@H](N)C=CN([C@@H]2O[C@H](CO
    [P](O)(O)=O)[C@@H](O)[C@H]2O)C1=O    		 3-methyl, cytidine-5'-monophosphate
    15447 B8R 0 C13 H27 N3 O3 InChI=1S/C13H27N3O3/c1-16
    (2)12(17)10(14)8-6-4-3-5-
    7-9-11(15)13(18)19/h10-11
    H,3-9,14-15H2,1-2H3,(H,18
    ,19)/t10-,11+/m1/s1;
    DSPAEOWBCAUTMS-MNOVXSKESA-N    		 C(C(CCCCCCCC(N)C(=O)N(C)C)N)(=O)O; CN(C)
    C(=O)[C@@H](CCCCCCC[C@@H](C(=O)O)N)N; CN
    (C)C(=O)[CH](N)CCCCCCC[CH](N)C(O)=O; CN(
    C)C(=O)C(CCCCCCCC(C(=O)O)N)N; CN(C)C(=O)
    [C@H](N)CCCCCCC[C@H](N)C(O)=O    		 (2S,10R)-2,10-diamino-11-(dimethylamino)-11-oxoundecanoic acid
    15448 B8S
    CHEMBL1171503
    ZINC000058655646    		 1 C34 H33 Cl2 F N6 O3 InChI=1S/C34H33Cl2FN6O3/c
    1-40-30-10-6-25(35)20-31(
    30)43(34(40)46)27-12-17-4
    1(18-13-27)15-2-16-42-33(
    45)28(11-14-39-42)23-5-9-
    29(36)24(19-23)21-38-32(4
    4)22-3-7-26(37)8-4-22/h3-
    11,14,19-20,27H,2,12-13,1
    5-18,21H2,1H3,(H,38,44);
    LWFRBSJHBRLMJP-UHFFFAOYSA-N    		 CN1C(=O)N(C2CCN(CCCN3N=CC=C(C3=O)c4ccc(C
    l)c(CNC(=O)c5ccc(F)cc5)c4)CC2)c6cc(Cl)cc
    c16; CN1c2ccc(cc2N(C1=O)C3CCN(CC3)CCCN4C
    (=O)C(=CC=N4)c5ccc(c(c5)CNC(=O)c6ccc(cc6
    )F)Cl)Cl; CN5C(=O)N(C1CCN(CC1)CCCN2C(C(=
    CC=N2)c4ccc(Cl)c(CNC(=O)c3ccc(cc3)F)c4)=
    O)c6cc(Cl)ccc56    		 N-{[2-chloro-5-(2-{3-[4-(6-chloro-3-methyl-2-oxo-2,3-dihydro-1H-benzimidazol-1-yl)piperidin-1-yl]propyl}-3-oxo-2,3-dihydropyridazin-4-yl)phenyl]methyl}-4-fluorobenzamide
    15449 B8T
    ZINC000096095256    		 0 C10 H16 N3 O8 P InChI=1S/C10H16N3O8P/c1-1
    1-6-2-3-13(10(16)12-6)9-8
    (15)7(14)5(21-9)4-20-22(1
    7,18)19/h2-3,5,7-9,14-15H
    ,4H2,1H3,(H,11,12,16)(H2,
    17,18,19)/t5-,7-,8-,9-/m1
    /s1;
    GTYSZZKMWYKWQR-ZOQUXTDFSA-N    		 CNC1=NC(=O)N(C=C1)[CH]2O[CH](CO[P](O)(O)
    =O)[CH](O)[CH]2O; CNC1=NC(=O)N(C=C1)[C@H
    ]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O
    ; CNC1=NC(=O)N(C=C1)C2C(C(C(O2)COP(=O)(O
    )O)O)O; CNC1=NC(=O)N(C=C1)[C@@H]2O[C@H](
    CO[P](O)(O)=O)[C@@H](O)[C@H]2O    		 4-methyl, cytidine-5'-monophosphate
    15450 B8V 2 C35 H46 F3 N5 O2 S InChI=1S/C35H46F3N5O2S/c1
    -45-32-8-4-3-7-28(32)25-1
    2-17-42(18-13-25)23-27(44
    )24-43-31-11-14-39-22-29(
    31)34(40-43)26-9-10-30(35
    (36,37)38)33(21-26)46-20-
    19-41-15-5-2-6-16-41/h3-4
    ,7-10,21,25,27,39,44H,2,5
    -6,11-20,22-24H2,1H3/t27-
    /m0/s1;
    VEQXQVUVDISNGH-MHZLTWQESA-N    		 COc1ccccc1C2CCN(CC2)C[C@H](O)Cn3nc(c4CNC
    Cc34)c5ccc(c(SCCN6CCCCC6)c5)C(F)(F)F; CO
    c1ccccc1C2CCN(CC2)CC(Cn3c4c(c(n3)c5ccc(c
    (c5)SCCN6CCCCC6)C(F)(F)F)CNCC4)O; c1(ccc
    (C(F)(F)F)c(c1)SCCN2CCCCC2)c3nn(c4c3CNCC
    4)CC(CN5CCC(CC5)c6ccccc6OC)O; COc1ccccc1
    C2CCN(CC2)C[CH](O)Cn3nc(c4CNCCc34)c5ccc(
    c(SCCN6CCCCC6)c5)C(F)(F)F; COc1ccccc1C2C
    CN(CC2)C[C@@H](Cn3c4c(c(n3)c5ccc(c(c5)SC
    CN6CCCCC6)C(F)(F)F)CNCC4)O    		 (2S)-1-[4-(2-methoxyphenyl)piperidin-1-yl]-3-{3-[3-{[2-(piperidin-1-yl)ethyl]sulfanyl}-4-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridin-1-yl}propan-2-ol
    15451 B8W
    CHEMBL1812049
    ZINC000072107111    		 0 C11 H16 N5 O8 P InChI=1S/C11H16N5O8P/c1-2
    2-9-5-8(14-11(12)15-9)16(
    3-13-5)10-7(18)6(17)4(24-
    10)2-23-25(19,20)21/h3-4,
    6-7,10,17-18H,2H2,1H3,(H2
    ,12,14,15)(H2,19,20,21)/t
    4-,6-,7-,10-/m1/s1;
    LGIVPNCELBIIMS-KQYNXXCUSA-N    		 COc1nc(N)nc2n(cnc12)[C@@H]3O[C@H](CO[P](
    O)(O)=O)[C@@H](O)[C@H]3O; COc1c2c(nc(n1)
    N)n(cn2)C3C(C(C(O3)COP(=O)(O)O)O)O; COc1
    c2c(nc(n1)N)n(cn2)[C@H]3[C@@H]([C@@H]([C
    @H](O3)COP(=O)(O)O)O)O; COc1nc(N)nc2n(cn
    c12)[CH]3O[CH](CO[P](O)(O)=O)[CH](O)[CH]
    3O    		 6-methyl, guanosine-5'-monophosphate
    15452 B8X 1 C25 H27 N O3 S InChI=1S/C25H27NO3S/c1-2-
    5-19-7-8-20(18-9-11-21(12
    -10-18)30(28,29)15-14-27)
    16-22(19)23-17-24(23)25-6
    -3-4-13-26-25/h3-4,6-13,1
    6,23-24,27H,2,5,14-15,17H
    2,1H3/t23-,24-/m1/s1;
    OOMBYXBTLUCTCM-DNQXCXABSA-N    		 CCCc1ccc(cc1[C@H]2C[C@H]2c3ccccn3)c4ccc(
    cc4)[S](=O)(=O)CCO; CCCc1ccc(cc1C2CC2c3c
    cccn3)c4ccc(cc4)S(=O)(=O)CCO; CCCc1ccc(c
    c1[CH]2C[CH]2c3ccccn3)c4ccc(cc4)[S](=O)(
    =O)CCO; CCCc1ccc(cc1[C@H]2C[C@H]2c3ccccn
    3)c4ccc(cc4)S(=O)(=O)CCO    		 2-[4-[4-propyl-3-[(1~{S},2~{R})-2-pyridin-2-ylcyclopropyl]phenyl]phenyl]sulfonylethanol
    15453 B8Y
    CHEMBL1171505
    ZINC000058660620    		 1 C34 H33 Cl2 F N6 O3 InChI=1S/C34H33Cl2FN6O3/c
    1-40-29-10-6-25(35)20-30(
    29)43(34(40)46)27-11-16-4
    1(17-12-27)14-2-15-42-18-
    13-38-31(33(42)45)23-5-9-
    28(36)24(19-23)21-39-32(4
    4)22-3-7-26(37)8-4-22/h3-
    10,13,18-20,27H,2,11-12,1
    4-17,21H2,1H3,(H,39,44);
    MNEPYBOQUOAGHK-UHFFFAOYSA-N    		 C1C(CCN(C1)CCCN2C(C(=NC=C2)c4ccc(Cl)c(CN
    C(=O)c3ccc(cc3)F)c4)=O)N6C(=O)N(C)c5c6cc
    (cc5)Cl; CN1c2ccc(cc2N(C1=O)C3CCN(CC3)CC
    CN4C=CN=C(C4=O)c5ccc(c(c5)CNC(=O)c6ccc(c
    c6)F)Cl)Cl; CN1C(=O)N(C2CCN(CCCN3C=CN=C(
    C3=O)c4ccc(Cl)c(CNC(=O)c5ccc(F)cc5)c4)CC
    2)c6cc(Cl)ccc16    		 N-{[2-chloro-5-(4-{3-[4-(6-chloro-3-methyl-2-oxo-2,3-dihydro-1H-benzimidazol-1-yl)piperidin-1-yl]propyl}-3-oxo-3,4-dihydropyrazin-2-yl)phenyl]methyl}-4-fluorobenzamide
    15454 B8Z
    CHEMBL3752694
    ZINC000013011838    		 3 C20 H16 F N3 O4 S2 InChI=1S/C20H16FN3O4S2/c1
    -26-15-7-13-17(8-16(15)27
    -2)30-20(23-13)24-19(25)1
    4-10-29-18(22-14)9-28-12-
    5-3-11(21)4-6-12/h3-8,10H
    ,9H2,1-2H3,(H,23,24,25);
    PCKXVDUIUFNAJD-UHFFFAOYSA-N    		 COc1cc2sc(NC(=O)c3csc(COc4ccc(F)cc4)n3)n
    c2cc1OC; COc1cc2c(cc1OC)sc(n2)NC(=O)c3cs
    c(n3)COc4ccc(cc4)F    		 ~{N}-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-2-[(4-fluoranylphenoxy)methyl]-1,3-thiazole-4-carboxamide
    15455 B90
    CHEMBL510893    		 2 C23 H22 N7 O P InChI=1S/C23H22N7OP/c1-15
    -4-9-20-19(12-27-29-20)18
    (15)10-11-30-14-26-21-22(
    24-13-25-23(21)30)28-16-5
    -7-17(8-6-16)32(2,3)31/h4
    -14H,1-3H3,(H,27,29)(H,24
    ,25,28)/b11-10+;
    UNPSONVHRMUXFE-ZHACJKMWSA-N    		 Cc1ccc2c(c1C=Cn3cnc4c3ncnc4Nc5ccc(cc5)P(
    =O)(C)C)cn[nH]2; Cc1ccc2c(c1/C=C/n3cnc4c
    3ncnc4Nc5ccc(cc5)P(=O)(C)C)cn[nH]2; Cc1c
    cc2[nH]ncc2c1\C=C\n3cnc4c(Nc5ccc(cc5)[P]
    (C)(C)=O)ncnc34; O=P(c1ccc(cc1)Nc5ncnc2c
    5ncn2\C=C\c3c(ccc4c3cnn4)C)(C)C; Cc1ccc2
    [nH]ncc2c1C=Cn3cnc4c(Nc5ccc(cc5)[P](C)(C
    )=O)ncnc34    		 N-[4-(dimethylphosphoryl)phenyl]-9-[(E)-2-(5-methyl-1H-indazol-4-yl)ethenyl]-9H-purin-6-amine
    15456 B91
    CHEMBL539433
    ZINC000042919869    		 2 C29 H25 F3 N8 O InChI=1S/C29H25F3N8O/c1-1
    7-3-4-20(9-19(17)7-8-39-1
    6-36-25-26(37-22-5-6-22)3
    3-14-34-27(25)39)28(41)38
    -23-10-21(29(30,31)32)11-
    24(12-23)40-13-18(2)35-15
    -40/h3-4,7-16,22H,5-6H2,1
    -2H3,(H,38,41)(H,33,34,37
    )/b8-7+;
    XQBYDVRVYRYLCH-BQYQJAHWSA-N    		 Cc1ccc(cc1C=Cn2cnc3c2ncnc3NC4CC4)C(=O)Nc
    5cc(cc(c5)n6cc(nc6)C)C(F)(F)F; Cc1ccc(cc
    1/C=C/n2cnc3c2ncnc3NC4CC4)C(=O)Nc5cc(cc(
    c5)n6cc(nc6)C)C(F)(F)F; FC(F)(F)c2cc(cc(
    n1cc(nc1)C)c2)NC(=O)c3cc(c(cc3)C)\C=C\n4
    c5ncnc(c5nc4)NC6CC6; Cc1cn(cn1)c2cc(NC(=
    O)c3ccc(C)c(/C=C/n4cnc5c(NC6CC6)ncnc45)c
    3)cc(c2)C(F)(F)F; Cc1cn(cn1)c2cc(NC(=O)c
    3ccc(C)c(C=Cn4cnc5c(NC6CC6)ncnc45)c3)cc(
    c2)C(F)(F)F    		 3-{(E)-2-[6-(cyclopropylamino)-9H-purin-9-yl]ethenyl}-4-methyl-N-[3-(4-methyl-1H-imidazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide
    15457 B92
    ZINC000058632249    		 2 C29 H35 N5 O9 InChI=1S/C29H35N5O9/c1-17
    (35)21(15-26(39)40)31-27(
    41)23-14-19-9-5-6-10-22(1
    9)33-28(42)32(29(43)34(23
    )33)16-20(11-12-25(37)38)
    30-24(36)13-18-7-3-2-4-8-
    18/h2-4,7-8,14,20-23H,5-6
    ,9-13,15-16H2,1H3,(H,30,3
    6)(H,31,41)(H,37,38)(H,39
    ,40)/t20-,21-,22-,23-/m0/
    s1;
    BGEXQSKGWCDSIQ-MLCQCVOFSA-N    		 CC(=O)[C@H](CC(O)=O)NC(=O)[C@@H]1C=C2CCC
    C[C@@H]2N3N1C(=O)N(C[C@H](CCC(O)=O)NC(=O
    )Cc4ccccc4)C3=O; CC(=O)[C@H](CC(=O)O)NC(
    =O)[C@@H]1C=C2CCCC[C@@H]2N3N1C(=O)N(C3=O
    )C[C@H](CCC(=O)O)NC(=O)Cc4ccccc4; CC(=O)
    [CH](CC(O)=O)NC(=O)[CH]1C=C2CCCC[CH]2N3N
    1C(=O)N(C[CH](CCC(O)=O)NC(=O)Cc4ccccc4)C
    3=O; CC(=O)C(CC(=O)O)NC(=O)C1C=C2CCCCC2N
    3N1C(=O)N(C3=O)CC(CCC(=O)O)NC(=O)Cc4cccc
    c4    		 (3S)-3-({[(5S,10aS)-2-{(2S)-4-carboxy-2-[(phenylacetyl)amino]butyl}-1,3-dioxo-2,3,5,7,8,9,10,10a-octahydro-1H-[1,2,4]triazolo[1,2-a]cinnolin-5-yl]carbonyl}amino)-4-oxopentanoic acid
    15458 B93
    ZINC000058632252    		 2 C29 H35 N7 O7 InChI=1S/C29H35N7O7/c1-17
    (37)22(14-25(38)39)33-27(
    41)24-12-19(11-18-5-3-2-4
    -6-18)15-35-28(42)34(29(4
    3)36(24)35)10-9-30-26(40)
    20-7-8-21-23(13-20)32-16-
    31-21/h7-8,12-13,16,18,22
    ,24H,2-6,9-11,14-15H2,1H3
    ,(H,30,40)(H,31,32)(H,33,
    41)(H,38,39)/t22-,24-/m0/
    s1;
    CSBIJWXSABAIKK-UPVQGACJSA-N    		 CC(=O)[C@H](CC(O)=O)NC(=O)[C@@H]1C=C(CC2
    CCCCC2)CN3N1C(=O)N(CCNC(=O)c4ccc5[nH]cnc
    5c4)C3=O; CC(=O)[C@H](CC(=O)O)NC(=O)[C@@
    H]1C=C(CN2N1C(=O)N(C2=O)CCNC(=O)c3ccc4c(
    c3)nc[nH]4)CC5CCCCC5; CC(=O)C(CC(=O)O)NC
    (=O)C1C=C(CN2N1C(=O)N(C2=O)CCNC(=O)c3ccc
    4c(c3)nc[nH]4)CC5CCCCC5; CC(=O)[CH](CC(O
    )=O)NC(=O)[CH]1C=C(CC2CCCCC2)CN3N1C(=O)N
    (CCNC(=O)c4ccc5[nH]cnc5c4)C3=O    		 (3S)-3-({[(5S)-2-{2-[(1H-benzimidazol-5-ylcarbonyl)amino]ethyl}-7-(cyclohexylmethyl)-1,3-dioxo-2,3,5,8-tetrahydro-1H-[1,2,4]triazolo[1,2-a]pyridazin-5-yl]carbonyl}amino)-4-oxopentanoic acid
    15459 B94
    ZINC000058661103    		 4 C26 H30 Cl N5 O9 InChI=1S/C26H30ClN5O9/c1-
    15(33)19(14-23(37)38)29-2
    4(39)20-9-8-18(10-11-28-2
    1(34)13-16-4-6-17(27)7-5-
    16)31-25(40)30(26(41)32(2
    0)31)12-2-3-22(35)36/h4-9
    ,18-20H,2-3,10-14H2,1H3,(
    H,28,34)(H,29,39)(H,35,36
    )(H,37,38)/t18-,19-,20-/m
    0/s1;
    FCUBCMCZKNHBIS-UFYCRDLUSA-N    		 CC(=O)C(CC(=O)O)NC(=O)C1C=CC(N2N1C(=O)N(
    C2=O)CCCC(=O)O)CCNC(=O)Cc3ccc(cc3)Cl; CC
    (=O)[C@H](CC(=O)O)NC(=O)[C@@H]1C=C[C@H](
    N2N1C(=O)N(C2=O)CCCC(=O)O)CCNC(=O)Cc3ccc
    (cc3)Cl; CC(=O)[C@H](CC(O)=O)NC(=O)[C@@H
    ]1C=C[C@@H](CCNC(=O)Cc2ccc(Cl)cc2)N3N1C(
    =O)N(CCCC(O)=O)C3=O; CC(=O)[CH](CC(O)=O)
    NC(=O)[CH]1C=C[CH](CCNC(=O)Cc2ccc(Cl)cc2
    )N3N1C(=O)N(CCCC(O)=O)C3=O    		 (3S)-3-({[(5S,8R)-2-(3-carboxypropyl)-8-(2-{[(4-chlorophenyl)acetyl]amino}ethyl)-1,3-dioxo-2,3,5,8-tetrahydro-1H-[1,2,4]triazolo[1,2-a]pyridazin-5-yl]carbonyl}amino)-4-oxopentanoic acid
    15460 B95
    CHEMBL1173694
    ZINC000000943080    		 1 C17 H16 Br N3 O2 InChI=1S/C17H16BrN3O2/c18
    -12-5-1-4-8-15(12)23-11-1
    7(22)19-10-9-16-20-13-6-2
    -3-7-14(13)21-16/h1-8H,9-
    11H2,(H,19,22)(H,20,21);
    XWFRNTHGPRGCNS-UHFFFAOYSA-N    		 c1ccc2c(c1)[nH]c(n2)CCNC(=O)COc3ccccc3Br
    ; Brc1ccccc1OCC(=O)NCCc2[nH]c3ccccc3n2    		 N-[2-(1H-benzimidazol-2-yl)ethyl]-2-(2-bromophenoxy)acetamide
    15461 B96
    CHEMBL103667
    DB03044
    ZINC000024044436    		 13 C31 H37 N5 O3 InChI=1S/C31H37N5O3/c1-22
    -9-11-23(12-10-22)36-29(2
    1-28(34-36)31(2,3)4)33-30
    (37)32-26-13-14-27(25-8-6
    -5-7-24(25)26)39-20-17-35
    -15-18-38-19-16-35/h5-14,
    21H,15-20H2,1-4H3,(H2,32,
    33,37);
    MVCOAUNKQVWQHZ-UHFFFAOYSA-N    		 Cc1ccc(cc1)n2c(cc(n2)C(C)(C)C)NC(=O)Nc3c
    cc(c4c3cccc4)OCCN5CCOCC5; O=C(Nc2cc(nn2c
    1ccc(cc1)C)C(C)(C)C)Nc5c3c(cccc3)c(OCCN4
    CCOCC4)cc5; Cc1ccc(cc1)n2nc(cc2NC(=O)Nc3
    ccc(OCCN4CCOCC4)c5ccccc35)C(C)(C)C    		 1-(5-TERT-BUTYL-2-P-TOLYL-2H-PYRAZOL-3-YL)-3-[4-(2-MORPHOLIN-4-YL-ETHOXY)-NAPHTHALEN-1-YL]-UREA
    15462 B97
    CHEMBL1231206
    DB07430
    ZINC000039258365    		 8 C21 H18 N4 O S InChI=1S/C21H18N4OS/c1-11
    -3-4-13(10-22-11)15-6-5-1
    4-16(25-15)7-8-17-18(14)1
    9-20(27-17)21(26)24-12(2)
    9-23-19/h3-8,10,12,23H,9H
    2,1-2H3,(H,24,26)/t12-/m1
    /s1;
    CMWRPDHVGMHLSZ-GFCCVEGCSA-N    		 C[CH]1CNc2c(sc3ccc4nc(ccc4c23)c5ccc(C)nc
    5)C(=O)N1; O=C3NC(CNc2c4c1ccc(nc1ccc4sc2
    3)c5ccc(nc5)C)C; Cc1ccc(cn1)c2ccc3c(n2)c
    cc4c3c5c(s4)C(=O)N[C@@H](CN5)C; C[C@@H]1
    CNc2c(sc3ccc4nc(ccc4c23)c5ccc(C)nc5)C(=O
    )N1; Cc1ccc(cn1)c2ccc3c(n2)ccc4c3c5c(s4)
    C(=O)NC(CN5)C    		 (10R)-10-methyl-3-(6-methylpyridin-3-yl)-9,10,11,12-tetrahydro-8H-[1,4]diazepino[5',6':4,5]thieno[3,2-f]quinolin-8-one
    15463 B98
    CHEMBL555205
    DB07431
    ZINC000039258537    		 2 C13 H15 N3 O2 S InChI=1S/C13H15N3O2S/c1-1
    8-8-2-3-10-9(4-8)11-12(19
    -10)13(17)16-7(5-14)6-15-
    11/h2-4,7,15H,5-6,14H2,1H
    3,(H,16,17)/t7-/m1/s1;
    TXYKBKYDFZQOCB-SSDOTTSWSA-N    		 COc1ccc2c(c1)c3c(s2)C(=O)N[C@@H](CN3)CN;
    O=C2NC(CNc1c3cc(OC)ccc3sc12)CN; COc1ccc
    2c(c1)c3c(s2)C(=O)NC(CN3)CN; COc1ccc2sc3
    C(=O)N[CH](CN)CNc3c2c1; COc1ccc2sc3C(=O)
    N[C@H](CN)CNc3c2c1    		 (3R)-3-(aminomethyl)-9-methoxy-1,2,3,4-tetrahydro-5H-[1]benzothieno[3,2-e][1,4]diazepin-5-one
    15464 B99
    CHEMBL593490
    ZINC000045339871    		 1 C28 H25 N5 O2 InChI=1S/C28H25N5O2/c1-17
    -24-11-18(6-7-27(24)33-32
    -17)25-12-22(14-31-28(25)
    19-8-9-34-15-19)35-16-21(
    29)10-20-13-30-26-5-3-2-4
    -23(20)26/h2-9,11-15,21,3
    0H,10,16,29H2,1H3,(H,32,3
    3)/t21-/m0/s1;
    XONRTPBYDAFIRW-NRFANRHFSA-N    		 Cc1[nH]nc2ccc(cc12)c3cc(OC[C@@H](N)Cc4c[
    nH]c5ccccc45)cnc3c6cocc6; Cc1c2cc(ccc2n[
    nH]1)c3cc(cnc3c4ccoc4)OC[C@H](Cc5c[nH]c6
    c5cccc6)N; Cc1c2cc(ccc2n[nH]1)c3cc(cnc3c
    4ccoc4)OCC(Cc5c[nH]c6c5cccc6)N; Cc1[nH]n
    c2ccc(cc12)c3cc(OC[CH](N)Cc4c[nH]c5ccccc
    45)cnc3c6cocc6    		 (2S)-1-{[6-furan-3-yl-5-(3-methyl-2H-indazol-5-yl)pyridin-3-yl]oxy}-3-(1H-indol-3-yl)propan-2-amine
    15465 B9A 0 C46 H58 N8 O2 S2 InChI=1S/C46H58N8O2S2/c55
    -41-19-20-42(56)50-28-30-
    58-32-34-12-8-16-38-44(34
    )54-40-18-4-2-14-36(40)46
    (38)52-26-10-24-48-22-6-5
    -21-47-23-9-25-51-45-35-1
    3-1-3-17-39(35)53-43-33(1
    1-7-15-37(43)45)31-57-29-
    27-49-41/h1-4,7-8,11-18,4
    1,47-49,51-52,55H,5-6,9-1
    0,19-32H2,(H,50,56);
    AZXQEXOKCCCKTN-UHFFFAOYSA-N    		 c1ccc2c(c1)c3c4cccc(c4n2)CSCCNC(CCC(=O)N
    CCSCc5cccc6c5nc7ccccc7c6NCCCNCCCCNCCCN3)
    O; OC1CCC(=O)NCCSCc2cccc3c(NCCCNCCCCNCCC
    Nc4c5ccccc5nc6c(CSCCN1)cccc46)c7ccccc7nc
    23; O=C4NCCSCc7c6nc1c(cccc1)c(NCCCNCCCCN
    CCCNc3c5c(nc2c(cccc23)CSCCNC(O)CC4)cccc5
    )c6ccc7; c1ccc2c(c1)c3c4cccc(c4n2)CSCCN[
    C@H](CCC(=O)NCCSCc5cccc6c5nc7ccccc7c6NCC
    CNCCCCNCCCN3)O    		 MACROCYCLIC-BIS-9-AMINO-ACRIDINE
    15466 B9B 0 C13 H20 N5 O8 P InChI=1S/C13H20N5O8P/c1-2
    -3-24-11-7-10(16-13(14)17
    -11)18(5-15-7)12-9(20)8(1
    9)6(26-12)4-25-27(21,22)2
    3/h5-6,8-9,12,19-20H,2-4H
    2,1H3,(H2,14,16,17)(H2,21
    ,22,23)/t6-,8-,9-,12-/m1/
    s1;
    BEBGGMIXLKQJTH-WOUKDFQISA-N    		 CCCOc1nc(N)nc2n(cnc12)[CH]3O[CH](CO[P](O
    )(O)=O)[CH](O)[CH]3O; CCCOc1c2c(nc(n1)N)
    n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=
    O)(O)O)O)O; CCCOc1nc(N)nc2n(cnc12)[C@@H]
    3O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]3O;
    CCCOc1c2c(nc(n1)N)n(cn2)C3C(C(C(O3)COP(=
    O)(O)O)O)O    		 6-propyl, guanosine-5'-monophosphate
    15467 B9C
    CHEMBL4457858    		 1 C24 H27 N7 O2 S InChI=1S/C24H27N7O2S/c1-3
    4(32,33)30-21-5-3-2-4-17(
    21)15-26-19-7-8-22-20(14-
    19)24(29-28-22)18-6-9-23(
    27-16-18)31-12-10-25-11-1
    3-31/h2-9,14,16,25-26,30H
    ,10-13,15H2,1H3,(H,28,29);
    ZTJQDVXGJTWIGK-UHFFFAOYSA-N    		 C[S](=O)(=O)Nc1ccccc1CNc2ccc3[nH]nc(c4cc
    c(nc4)N5CCNCC5)c3c2; CS(=O)(=O)Nc1ccccc1
    CNc2ccc3c(c2)c(n[nH]3)c4ccc(nc4)N5CCNCC5
    ; C1N(CCNC1)c2ncc(cc2)c3nnc4c3cc(cc4)NCc
    5ccccc5NS(C)(=O)=O    		 N-{2-[({3-[6-(piperazin-1-yl)pyridin-3-yl]-1H-indazol-5-yl}amino)methyl]phenyl}methanesulfonamide
    15468 B9D
    ZINC000098208694    		 8 C6 H11 F O6 InChI=1S/C6H11FO6/c7-6(1-
    8)4(11)2(9)3(10)5(12)13-6
    /h2-5,8-12H,1H2/t2-,3-,4+
    ,5-,6+/m1/s1;
    YQZCKDSOGGIGPL-DVKNGEFBSA-N    		 OC[C]1(F)O[CH](O)[CH](O)[CH](O)[CH]1O; C
    (C1(C(C(C(C(O1)O)O)O)O)F)O; FC1(OC(O)C(O
    )C(O)C1O)CO; C([C@]1([C@H]([C@@H]([C@H](
    [C@@H](O1)O)O)O)O)F)O; OC[C@]1(F)O[C@@H]
    (O)[C@H](O)[C@@H](O)[C@@H]1O    		 5-fluoro-alpha-L-idopyranose;
    (2R,3R,4R,5S,6R)-6-fluoranyl-6-(hydroxymethyl)oxane-2,3,4,5-tetrol;
    5-fluoro-alpha-L-idose;
    5-fluoro-L-idose;
    5-fluoro-idose
    15469 B9F 5 C20 H26 Fe N2 O2 S InChI=1S/C15H21N2O2S.C5H5
    .Fe/c18-12(10-5-1-2-6-10)
    7-3-4-8-13-14-11(9-20-13)
    16-15(19)17-14;1-2-4-5-3-
    1;/h1-2,5-6,11-14,18H,3-4
    ,7-9H2,(H2,16,17,19);1-5H
    ;/t11-,12-,13-,14-;;/m0..
    /s1;
    ZYEYPNBFMRLUKC-MIZLAOAMSA-N    		 C1[C@H]2[C@@H]([C@@H](S1)CCCC[C@@H](C34C
    5[Fe]3678913(C5C6C74)C4C8C9C1C34)O)NC(=O
    )N2; [Fe].O[C@@H](CCCC[C@@H]1SC[C@@H]2NC
    (=O)N[C@H]12)C3CCCC3.C4CCCC4; [Fe].O[CH]
    (CCCC[CH]1SC[CH]2NC(=O)N[CH]12)C3CCCC3.C
    4CCCC4; C1C2C(C(S1)CCCCC(C34C5[Fe]367891
    3(C5C6C74)C4C8C9C1C34)O)NC(=O)N2    		 [(1,2,3,4,5-eta)-cyclopentadienyl]{(1,2,3,4,5-eta)-1-[1-hydroxy-5-(2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl)pentyl]cyclopentadienyl}iron
    15470 B9H 0 C13 H24 N3 O8 P InChI=1S/C13H24N3O8P/c1-3
    -5-15-9(14)4-6-16(13(15)1
    8)12-11(22-2)10(17)8(24-1
    2)7-23-25(19,20)21/h4,6,8
    -12,17H,3,5,7,14H2,1-2H3,
    (H2,19,20,21)/t8-,9-,10-,
    11-,12-/m1/s1;
    GQHNKIBEOWBMPQ-LZQZFOIKSA-N    		 CCCN1C(C=CN(C1=O)[C@H]2[C@@H]([C@@H]([C@
    H](O2)COP(=O)(O)O)O)OC)N; CCCN1C(C=CN(C1
    =O)C2C(C(C(O2)COP(=O)(O)O)O)OC)N; CCCN1[
    C@@H](N)C=CN([C@@H]2O[C@H](CO[P](O)(O)=O
    )[C@@H](O)[C@H]2OC)C1=O; CCCN1[CH](N)C=C
    N([CH]2O[CH](CO[P](O)(O)=O)[CH](O)[CH]2O
    C)C1=O    		 2'-methyl, 3-propyl, cytidine-5'-monophosphate
    15471 B9I
    ZINC000118306139    		 2 C26 H20 O11 InChI=1S/C26H20O11/c27-11
    -5-7-15-17(9-11)35-18-10-
    12(34-25-21(30)19(28)20(2
    9)22(36-25)23(31)32)6-8-1
    6(18)26(15)14-4-2-1-3-13(
    14)24(33)37-26/h1-10,19-2
    2,25,27-30H,(H,31,32)/t19
    -,20-,21+,22-,25+,26+/m0/
    s1;
    RSSKCAKCONQQRX-MDPQNUMESA-N    		 O[C@@H]1[C@@H](O)[C@@H](O[C@@H]([C@H]1O)
    C(O)=O)Oc2ccc3c(Oc4cc(O)ccc4[C@@]35OC(=O
    )c6ccccc56)c2; c1ccc2c(c1)C(=O)OC23c4ccc
    (cc4Oc5c3ccc(c5)OC6C(C(C(C(O6)C(=O)O)O)O
    )O)O; c1ccc2c(c1)C(=O)O[C@@]23c4ccc(cc4O
    c5c3ccc(c5)O[C@H]6[C@@H]([C@H]([C@@H]([C
    @H](O6)C(=O)O)O)O)O)O; O[CH]1[CH](O)[CH]
    (O[CH]([CH]1O)C(O)=O)Oc2ccc3c(Oc4cc(O)cc
    c4[C]35OC(=O)c6ccccc56)c2    		 (2~{S},3~{S},4~{S},5~{R},6~{S})-3,4,5-tris(oxidanyl)-6-[(1~{R})-6'-oxidanyl-3-oxidanylidene-spiro[2-benzofuran-1,9'-xanthene]-3'-yl]oxy-oxane-2-carboxylic acid
    15472 B9K
    CHEMBL5194871    		 1 C20 H23 N5 O S InChI=1S/C20H23N5OS/c1-14
    -19(24-20(22-14)27-2)15-7
    -8-21-18(13-15)23-16-3-5-
    17(6-4-16)25-9-11-26-12-1
    0-25/h3-8,13H,9-12H2,1-2H
    3,(H,21,23)(H,22,24);
    IATSSYNKRCFJAY-UHFFFAOYSA-N    		 Cc1c([nH]c(n1)SC)c2ccnc(c2)Nc3ccc(cc3)N4
    CCOCC4; CSc1[nH]c(c(C)n1)c2ccnc(Nc3ccc(c
    c3)N4CCOCC4)c2    		 4-(4-methyl-2-methylsulfanyl-1~{H}-imidazol-5-yl)-~{N}-(4-morpholin-4-ylphenyl)pyridin-2-amine
    15473 B9L 4 C21 H25 N3 O2 InChI=1S/C21H25N3O2/c1-22
    -20(11-15-7-3-2-4-8-15)21
    (26)24-17(14-25)12-16-13-
    23-19-10-6-5-9-18(16)19/h
    2-10,13,17,20,22-23,25H,1
    1-12,14H2,1H3,(H,24,26)/t
    17-,20-/m0/s1;
    KYNKFSNOGATNQP-PXNSSMCTSA-N    		 CN[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc2c[nH]
    c3c2cccc3)CO; N(C(C(=O)NC(Cc2c1c(cccc1)n
    c2)CO)Cc3ccccc3)C; CN[CH](Cc1ccccc1)C(=O
    )N[CH](CO)Cc2c[nH]c3ccccc23; CNC(Cc1cccc
    c1)C(=O)NC(Cc2c[nH]c3c2cccc3)CO; CN[C@@H
    ](Cc1ccccc1)C(=O)N[C@H](CO)Cc2c[nH]c3ccc
    cc23    		 N-[(2S)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-Nalpha-methyl-L-phenylalaninamide
    15474 B9M
    ZINC000058649629    		 1 C16 H28 O InChI=1S/C16H28O/c1-2-3-4
    -5-6-7-8-9-10-11-12-13-14
    -15-16-17/h6-7,17H,2-3,8-
    16H2,1H3/b7-6+;
    CVGZIQCJXLSQQU-VOTSOKGWSA-N    		 CCCC#CC=CCCCCCCCCCO; CCCC#C\C=C\CCCCCCCC
    CO; C(#C\C=C\CCCCCCCCCO)CCC    		 (10E)-hexadec-10-en-12-yn-1-ol
    15475 B9N 1 C24 H22 O7 S InChI=1S/C24H22O7S/c1-31-
    18-10-6-16(7-11-18)17-8-1
    2-19(13-9-17)32(29,30)22-
    5-3-2-4-20(22)21(24(27)28
    )14-15-23(25)26/h2-13,21H
    ,14-15H2,1H3,(H,25,26)(H,
    27,28)/t21-/m0/s1;
    QMSIXYWYTRVTIW-NRFANRHFSA-N    		 COc1ccc(cc1)c2ccc(cc2)S(=O)(=O)c3ccccc3C
    (CCC(=O)O)C(=O)O; COc1ccc(cc1)c2ccc(cc2)
    [S](=O)(=O)c3ccccc3[CH](CCC(O)=O)C(O)=O;
    COc1ccc(cc1)c2ccc(cc2)S(=O)(=O)c3ccccc3
    [C@H](CCC(=O)O)C(=O)O; COc1ccc(cc1)c2ccc
    (cc2)[S](=O)(=O)c3ccccc3[C@H](CCC(O)=O)C
    (O)=O    		 (2~{S})-2-[2-[4-(4-methoxyphenyl)phenyl]sulfonylphenyl]pentanedioic acid
    15476 B9O 2 C17 H24 N2 O2 S InChI=1S/C17H24N2O2S/c1-1
    1(2)16(18-3)17(21)19-13(9
    -20)8-12-10-22-15-7-5-4-6
    -14(12)15/h4-7,10-11,13,1
    6,18,20H,8-9H2,1-3H3,(H,1
    9,21)/t13-,16-/m0/s1;
    JVLQZVOPXODEAB-BBRMVZONSA-N    		 CC(C)C(C(=O)NC(Cc1csc2c1cccc2)CO)NC; CN[
    CH](C(C)C)C(=O)N[CH](CO)Cc1csc2ccccc12;
    CN[C@@H](C(C)C)C(=O)N[C@H](CO)Cc1csc2ccc
    cc12; N(C(C(=O)NC(Cc2c1ccccc1sc2)CO)C(C)
    C)C; CC(C)[C@@H](C(=O)N[C@@H](Cc1csc2c1c
    ccc2)CO)NC    		 N-[(2S)-1-(1-benzothiophen-3-yl)-3-hydroxypropan-2-yl]-N~2~-methyl-L-valinamide
    15477 B9P
    ZINC000198280725    		 4 C26 H24 N2 O2 S InChI=1S/C26H24N2O2S/c29-
    21(6-1-2-7-22-25-20(14-31
    -22)27-26(30)28-25)18-12-
    10-17-9-8-15-4-3-5-16-11-
    13-19(18)24(17)23(15)16/h
    3-5,8-13,20,22,25H,1-2,6-
    7,14H2,(H2,27,28,30)/t20-
    ,22-,25-/m0/s1;
    AKVNOAJJWXUFFK-XTJBDQBJSA-N    		 O=C1N[CH]2CS[CH](CCCCC(=O)c3ccc4ccc5cccc
    6ccc3c4c56)[CH]2N1; O=C(CCCCC1C2C(CS1)NC
    (N2)=O)c3c5c6c(cc3)ccc4c6c(ccc4)cc5; c1c
    c2ccc3ccc(c4c3c2c(c1)cc4)C(=O)CCCCC5C6C(
    CS5)NC(=O)N6; O=C1N[C@H]2CS[C@@H](CCCCC(
    =O)c3ccc4ccc5cccc6ccc3c4c56)[C@H]2N1; c1
    cc2ccc3ccc(c4c3c2c(c1)cc4)C(=O)CCCC[C@H]
    5[C@@H]6[C@H](CS5)NC(=O)N6    		 1-biotinylpyrene
    15478 B9Q
    CHEMBL3937635    		 1 C26 H25 F N4 O3 InChI=1S/C26H25FN4O3/c1-1
    6(30-26(32)17-3-4-17)25(1
    8-5-12-24(33-2)28-14-18)3
    4-22-10-11-23-19(13-22)15
    -29-31(23)21-8-6-20(27)7-
    9-21/h5-17,25H,3-4H2,1-2H
    3,(H,30,32)/t16-,25-/m0/s
    1;
    YDRQCGICZKAGCQ-LMKMVOKYSA-N    		 C[C@@H]([C@@H](c1ccc(nc1)OC)Oc2ccc3c(c2)
    cnn3c4ccc(cc4)F)NC(=O)C5CC5; COc1ccc(cn1
    )[C@@H](Oc2ccc3n(ncc3c2)c4ccc(F)cc4)[C@H
    ](C)NC(=O)C5CC5; COc1ccc(cn1)[CH](Oc2ccc
    3n(ncc3c2)c4ccc(F)cc4)[CH](C)NC(=O)C5CC5
    ; CC(C(c1ccc(nc1)OC)Oc2ccc3c(c2)cnn3c4cc
    c(cc4)F)NC(=O)C5CC5    		 ~{N}-[(1~{R},2~{S})-1-[1-(4-fluorophenyl)indazol-5-yl]oxy-1-(6-methoxypyridin-3-yl)propan-2-yl]cyclopropanecarboxamide
    15479 B9R
    ZINC000014827217    		 1 C17 H25 N3 O2 InChI=1S/C17H25N3O2/c1-11
    (2)16(18-3)17(22)20-13(10
    -21)8-12-9-19-15-7-5-4-6-
    14(12)15/h4-7,9,11,13,16,
    18-19,21H,8,10H2,1-3H3,(H
    ,20,22)/t13-,16-/m0/s1;
    OQYFURUBPANIIX-BBRMVZONSA-N    		 CN[CH](C(C)C)C(=O)N[CH](CO)Cc1c[nH]c2ccc
    cc12; CN[C@@H](C(C)C)C(=O)N[C@H](CO)Cc1c
    [nH]c2ccccc12; CC(C)[C@@H](C(=O)N[C@@H](
    Cc1c[nH]c2c1cccc2)CO)NC; CC(C)C(C(=O)NC(
    Cc1c[nH]c2c1cccc2)CO)NC; N(C)C(C(NC(Cc2c
    1c(cccc1)nc2)CO)=O)C(C)C    		 N-[(2S)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-N~2~-methyl-L-valinamide
    15480 B9S 2 C32 H41 F4 N5 O3 S InChI=1S/C32H41F4N5O3S/c1
    -31(2)11-14-39(15-12-31)1
    9-26(42)20-41-29-10-13-40
    (45(3,43)44)21-27(29)30(3
    8-41)23-6-9-28(32(34,35)3
    6)24(16-23)18-37-17-22-4-
    7-25(33)8-5-22/h4-9,16,26
    ,37,42H,10-15,17-21H2,1-3
    H3/t26-/m0/s1;
    QCRLHLMORQICFX-SANMLTNESA-N    		 c1cc(ccc1F)CNCc5cc(c2nn(c3c2CN(CC3)S(C)(
    =O)=O)CC(CN4CCC(C)(CC4)C)O)ccc5C(F)(F)F;
    CC1(CCN(CC1)CC(Cn2c3c(c(n2)c4ccc(c(c4)C
    NCc5ccc(cc5)F)C(F)(F)F)CN(CC3)S(=O)(=O)C
    )O)C; CC1(C)CCN(CC1)C[C@H](O)Cn2nc(c3ccc
    (c(CNCc4ccc(F)cc4)c3)C(F)(F)F)c5CN(CCc25
    )[S](C)(=O)=O; CC1(CCN(CC1)C[C@@H](Cn2c3
    c(c(n2)c4ccc(c(c4)CNCc5ccc(cc5)F)C(F)(F)
    F)CN(CC3)S(=O)(=O)C)O)C; CC1(C)CCN(CC1)C
    [CH](O)Cn2nc(c3ccc(c(CNCc4ccc(F)cc4)c3)C
    (F)(F)F)c5CN(CCc25)[S](C)(=O)=O    		 (2S)-1-(4,4-dimethylpiperidin-1-yl)-3-{3-[3-({[(4-fluorophenyl)methyl]amino}methyl)-4-(trifluoromethyl)phenyl]-5-(methylsulfonyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridin-1-yl}propan-2-ol
    15481 B9T
    CHEMBL4213734    		 1 C20 H19 Br F2 N4 O2 InChI=1S/C20H19BrF2N4O2/c
    1-11(27-19(28)20(2,22)23)
    17(14-9-25-18(26-10-14)13
    -4-5-13)29-16-6-3-12(8-24
    )7-15(16)21/h3,6-7,9-11,1
    3,17H,4-5H2,1-2H3,(H,27,2
    8)/t11-,17-/m0/s1;
    LQEPRVHNDMBUPF-GTNSWQLSSA-N    		 C[CH](NC(=O)C(C)(F)F)[CH](Oc1ccc(cc1Br)C
    #N)c2cnc(nc2)C3CC3; C[C@H](NC(=O)C(C)(F)
    F)[C@H](Oc1ccc(cc1Br)C#N)c2cnc(nc2)C3CC3
    ; CC(C(c1cnc(nc1)C2CC2)Oc3ccc(cc3Br)C#N)
    NC(=O)C(C)(F)F; C[C@@H]([C@@H](c1cnc(nc1
    )C2CC2)Oc3ccc(cc3Br)C#N)NC(=O)C(C)(F)F    		 ~{N}-[(1~{R},2~{S})-1-(2-bromanyl-4-cyano-phenoxy)-1-(2-cyclopropylpyrimidin-5-yl)propan-2-yl]-2,2-bis(fluoranyl)propanamide
    15482 B9U 1 C16 H22 N2 O3 InChI=1S/C16H22N2O3/c1-10
    (2)15(20)16(21)18-12(9-19
    )7-11-8-17-14-6-4-3-5-13(
    11)14/h3-6,8,10,12,15,17,
    19-20H,7,9H2,1-2H3,(H,18,
    21)/t12-,15-/m0/s1;
    DXJFYGFPQOYURY-WFASDCNBSA-N    		 CC(C)[C@@H](C(=O)N[C@@H](Cc1c[nH]c2c1ccc
    c2)CO)O; CC(C)[CH](O)C(=O)N[CH](CO)Cc1c[
    nH]c2ccccc12; CC(C)C(C(=O)NC(Cc1c[nH]c2c
    1cccc2)CO)O; c1cccc2c1c(cn2)CC(NC(C(O)C(
    C)C)=O)CO; CC(C)[C@H](O)C(=O)N[C@H](CO)C
    c1c[nH]c2ccccc12    		 (2S)-2-hydroxy-N-[(2S)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-3-methylbutanamide
    15483 B9W
    CHEMBL4207852    		 1 C27 H28 F2 N4 O3 InChI=1S/C27H28F2N4O3/c1-
    17(2)24(31-26(35)27(3,28)
    29)25(18-8-6-5-7-9-18)36-
    21-11-12-22-19(14-21)15-3
    0-33(22)20-10-13-23(34)32
    (4)16-20/h5-17,24-25H,1-4
    H3,(H,31,35)/t24-,25+/m0/
    s1;
    ZQFNDBISEYQVRR-LOSJGSFVSA-N    		 CC(C)C(C(c1ccccc1)Oc2ccc3c(c2)cnn3C4=CN(
    C(=O)C=C4)C)NC(=O)C(C)(F)F; CC(C)[C@H](N
    C(=O)C(C)(F)F)[C@H](Oc1ccc2n(ncc2c1)C3=C
    N(C)C(=O)C=C3)c4ccccc4; CC(C)[C@@H]([C@@
    H](c1ccccc1)Oc2ccc3c(c2)cnn3C4=CN(C(=O)C
    =C4)C)NC(=O)C(C)(F)F; CC(C)[CH](NC(=O)C(
    C)(F)F)[CH](Oc1ccc2n(ncc2c1)C3=CN(C)C(=O
    )C=C3)c4ccccc4    		 2,2-bis(fluoranyl)-~{N}-[(1~{R},2~{S})-3-methyl-1-[1-(1-methyl-6-oxidanylidene-pyridin-3-yl)indazol-5-yl]oxy-1-phenyl-butan-2-yl]propanamide
    15484 B9X 1 C17 H26 N5 O9 P InChI=1S/C17H26N5O9P/c1-2
    -27-5-6-28-4-3-14(23)31-1
    1-7-13(30-12(11)8-29-32(2
    4,25)26)22-10-21-15-16(18
    )19-9-20-17(15)22/h9-13H,
    2-8H2,1H3,(H2,18,19,20)(H
    2,24,25,26)/t11-,12+,13+/
    m0/s1;
    YOZZSXDAZQISJN-YNEHKIRRSA-N    		 CCOCCOCCC(=O)OC1CC(OC1COP(=O)(O)O)n2cnc3
    c2ncnc3N; CCOCCOCCC(=O)O[C@H]1C[C@@H](O[
    C@@H]1COP(=O)(O)O)n2cnc3c2ncnc3N; CCOCCO
    CCC(=O)O[CH]1C[CH](O[CH]1CO[P](O)(O)=O)n
    2cnc3c(N)ncnc23; CCOCCOCCC(=O)O[C@H]1C[C
    @@H](O[C@@H]1CO[P](O)(O)=O)n2cnc3c(N)ncn
    c23    		 [(2R,3S,5R)-5-(6-aminopurin-9-yl)-2-(phosphonooxymethyl)oxolan-3-yl] 3-(2-ethoxyethoxy)propanoate
    15485 B9Y
    CHEMBL1089616
    ZINC000049793507    		 2 C30 H41 F4 N5 O3 S InChI=1S/C30H41F4N5O3S/c3
    1-22-6-11-36(12-7-22)14-1
    5-43-27-16-21(4-5-25(27)3
    0(32,33)34)29-24-19-38(28
    (42)20-40)13-8-26(24)39(3
    5-29)18-23(41)17-37-9-2-1
    -3-10-37/h4-5,16,22-23,40
    -41H,1-3,6-15,17-20H2/t23
    -/m0/s1;
    QFMAXTIVGRIBEI-QHCPKHFHSA-N    		 OCC(=O)N1CCc2n(C[C@@H](O)CN3CCCCC3)nc(c4
    ccc(c(SCCN5CCC(F)CC5)c4)C(F)(F)F)c2C1; c
    1cc(c(cc1c2c3c(n(n2)C[C@H](CN4CCCCC4)O)C
    CN(C3)C(=O)CO)SCCN5CCC(CC5)F)C(F)(F)F; c
    1cc(c(cc1c2c3c(n(n2)CC(CN4CCCCC4)O)CCN(C
    3)C(=O)CO)SCCN5CCC(CC5)F)C(F)(F)F; OCC(=
    O)N1CCc2n(C[CH](O)CN3CCCCC3)nc(c4ccc(c(S
    CCN5CCC(F)CC5)c4)C(F)(F)F)c2C1; C(CN1CCC
    (CC1)F)Sc5cc(c2nn(c3c2CN(CC3)C(CO)=O)CC(
    O)CN4CCCCC4)ccc5C(F)(F)F    		 1-{3-[3-{[2-(4-fluoropiperidin-1-yl)ethyl]sulfanyl}-4-(trifluoromethyl)phenyl]-1-[(2S)-2-hydroxy-3-(piperidin-1-yl)propyl]-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl}-2-hydroxyethan-1-one
    15486 B9Z 5 C24 H22 O5 S InChI=1S/C24H22O5S/c1-29-
    18-10-6-16(7-11-18)17-8-1
    2-19(13-9-17)30-22-5-3-2-
    4-20(22)21(24(27)28)14-15
    -23(25)26/h2-13,21H,14-15
    H2,1H3,(H,25,26)(H,27,28)
    /t21-/m0/s1;
    KSEPBMMZVPGILK-NRFANRHFSA-N    		 COc1ccc(cc1)c2ccc(Sc3ccccc3[CH](CCC(O)=O
    )C(O)=O)cc2; COc1ccc(cc1)c2ccc(cc2)Sc3cc
    ccc3C(CCC(=O)O)C(=O)O; COc1ccc(cc1)c2ccc
    (cc2)Sc3ccccc3[C@H](CCC(=O)O)C(=O)O; COc
    1ccc(cc1)c2ccc(Sc3ccccc3[C@H](CCC(O)=O)C
    (O)=O)cc2    		 (2~{S})-2-[2-[4-(4-methoxyphenyl)phenyl]sulfanylphenyl]pentanedioic acid
    15487 BA 14 Ba InChI=1S/Ba/q+2;
    XDFCIPNJCBUZJN-UHFFFAOYSA-N    		 [Ba++]; [Ba+2] BARIUM ION
    15488 BA0 1 C27 H31 N5 O3 InChI=1S/C27H31N5O3/c1-2-
    23(33)31-16-13-18(14-17-3
    1)22-12-15-29-27-24(26(28
    )34)25(30-32(22)27)19-8-1
    0-21(11-9-19)35-20-6-4-3-
    5-7-20/h3-11,18,22,29H,2,
    12-17H2,1H3,(H2,28,34)/t2
    2-/m0/s1;
    WVLVCHIIZKJCHR-QFIPXVFZSA-N    		 C1CN(C(CC)=O)CCC1C3CCNc2c(C(N)=O)c(nn23)
    c4ccc(cc4)Oc5ccccc5; CCC(=O)N1CCC(CC1)[C
    @@H]2CCNc3n2nc(c3C(=O)N)c4ccc(cc4)Oc5ccc
    cc5; CCC(=O)N1CCC(CC1)C2CCNc3n2nc(c3C(=O
    )N)c4ccc(cc4)Oc5ccccc5; CCC(=O)N1CCC(CC1
    )[C@@H]2CCNc3n2nc(c4ccc(Oc5ccccc5)cc4)c3
    C(N)=O; CCC(=O)N1CCC(CC1)[CH]2CCNc3n2nc(
    c4ccc(Oc5ccccc5)cc4)c3C(N)=O    		 (7S)-2-(4-phenoxyphenyl)-7-(1-propanoylpiperidin-4-yl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide;
    Zanubrutinib
    15489 BA1
    CHEMBL60254
    ZINC000003871640    		 3 C28 H26 N2 O10 InChI=1S/C28H26N2O10/c31-
    16-8-6-14(7-9-16)26(36)30
    -18-13-29-10-2-5-22(18)40
    -28(39)15-11-20(33)24(21(
    34)12-15)25(35)23-17(27(3
    7)38)3-1-4-19(23)32/h1,3-
    4,6-9,11-12,18,22,29,31-3
    4H,2,5,10,13H2,(H,30,36)(
    H,37,38)/t18-,22-/m1/s1;
    XYUFCXJZFZPEJD-XMSQKQJNSA-N    		 OC(=O)c1cccc(O)c1C(=O)c2c(O)cc(cc2O)C(=O
    )O[CH]3CCCNC[CH]3NC(=O)c4ccc(O)cc4; OC(=
    O)c1cccc(O)c1C(=O)c2c(O)cc(cc2O)C(=O)O[C
    @@H]3CCCNC[C@H]3NC(=O)c4ccc(O)cc4; c1cc(
    c(c(c1)O)C(=O)c2c(cc(cc2O)C(=O)O[C@@H]3C
    CCNC[C@H]3NC(=O)c4ccc(cc4)O)O)C(=O)O; O=
    C(O)c1cccc(O)c1C(=O)c2c(O)cc(cc2O)C(=O)O
    C4CCCNCC4NC(=O)c3ccc(O)cc3; c1cc(c(c(c1)
    O)C(=O)c2c(cc(cc2O)C(=O)OC3CCCNCC3NC(=O)
    c4ccc(cc4)O)O)C(=O)O    		 BALANOL
    15490 BA2
    ZINC000058632279    		 2 C26 H42 N10 O5 S InChI=1S/C26H42N10O5S/c1-
    2-28-11-15-20(38)21(39)24
    (41-15)36-23-19(22(27)31-
    13-32-23)34-25(36)30-10-6
    -5-9-29-17(37)8-4-3-7-16-
    18-14(12-42-16)33-26(40)3
    5-18/h13-16,18,20-21,24,2
    8,38-39H,2-12H2,1H3,(H,29
    ,37)(H,30,34)(H2,27,31,32
    )(H2,33,35,40)/t14-,15+,1
    6-,18-,20+,21+,24+/m0/s1;
    GZOCMSGHLSHCGU-DGWADGOTSA-N    		 CCNC[CH]1O[CH]([CH](O)[CH]1O)n2c(NCCCCNC
    (=O)CCCC[CH]3SC[CH]4NC(=O)N[CH]34)nc5c(N
    )ncnc25; O=C1NC2C(SCC2N1)CCCCC(=O)NCCCCN
    c3nc5c(ncnc5n3C4OC(CNCC)C(O)C4O)N; CCNC[
    C@H]1O[C@H]([C@H](O)[C@@H]1O)n2c(NCCCCNC
    (=O)CCCC[C@@H]3SC[C@@H]4NC(=O)N[C@H]34)n
    c5c(N)ncnc25; CCNCC1C(C(C(O1)n2c3c(c(ncn
    3)N)nc2NCCCCNC(=O)CCCCC4C5C(CS4)NC(=O)N5
    )O)O; CCNC[C@@H]1[C@H]([C@H]([C@@H](O1)n
    2c3c(c(ncn3)N)nc2NCCCCNC(=O)CCCC[C@H]4[C
    @@H]5[C@H](CS4)NC(=O)N5)O)O    		 5'-DEOXY-5'-(ETHYLAMINO)-8-{[4-({5-[(3AS,4S,6AR)-2-OXOHEXAHYDRO-1H-THIENO[3,4-D]IMIDAZOL-4-YL]PENTANOYL}AMINO)BUTYL]AMINO}ADENOSINE
    15491 BA3
    CHEMBL407938
    DB01690
    ZINC000008220358    		 6 C20 H27 N10 O16 P3 InChI=1S/C20H27N10O16P3/c
    21-15-9-17(25-3-23-15)29(
    5-27-9)19-13(33)11(31)7(4
    3-19)1-41-47(35,36)45-49(
    39,40)46-48(37,38)42-2-8-
    12(32)14(34)20(44-8)30-6-
    28-10-16(22)24-4-26-18(10
    )30/h3-8,11-14,19-20,31-3
    4H,1-2H2,(H,35,36)(H,37,3
    8)(H,39,40)(H2,21,23,25)(
    H2,22,24,26)/t7-,8-,11-,1
    2-,13-,14-,19-,20-/m1/s1;
    QCICUPZZLIQAPA-XPWFQUROSA-N    		 c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)O
    P(=O)(O)OP(=O)(O)OCC4C(C(C(O4)n5cnc6c5nc
    nc6N)O)O)O)O)N; Nc1ncnc2n(cnc12)[CH]3O[C
    H](CO[P](O)(=O)O[P](O)(=O)O[P](O)(=O)OC[
    CH]4O[CH]([CH](O)[CH]4O)n5cnc6c(N)ncnc56
    )[CH](O)[CH]3O; c1nc(c2c(n1)n(cn2)[C@H]3
    [C@@H]([C@@H]([C@H](O3)CO[P@@](=O)(O)OP(
    =O)(O)O[P@](=O)(O)OC[C@@H]4[C@H]([C@H]([
    C@@H](O4)n5cnc6c5ncnc6N)O)O)O)O)N; Nc1nc
    nc2n(cnc12)[C@@H]3O[C@H](CO[P@](O)(=O)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    		 BIS(ADENOSINE)-5'-TRIPHOSPHATE
    15492 BA4 0 C17 H23 N3 O7 InChI=1S/C17H23N3O7/c1-2-
    6-12(22)19-13-15(24)14(23
    )11(9-21)26-16(13)20-27-1
    7(25)18-10-7-4-3-5-8-10/h
    3-5,7-8,11,13-15,21,23-24
    H,2,6,9H2,1H3,(H,18,25)(H
    ,19,22)/b20-16-/t11-,13-,
    14-,15-/m1/s1;
    ITVRELFVFCOUMV-ZVZWZHPPSA-N    		 CCCC(=O)N[CH]1[CH](O)[CH](O)[CH](CO)OC1=
    NOC(=O)Nc2ccccc2; CCCC(=O)N[C@@H]1[C@@H]
    (O)[C@H](O)[C@@H](CO)O\C1=N/OC(=O)Nc2ccc
    cc2; CCCC(=O)NC1C(C(C(OC1=NOC(=O)Nc2cccc
    c2)CO)O)O; O=C(O\N=C1/OC(CO)C(O)C(O)C1NC
    (=O)CCC)Nc2ccccc2; CCCC(=O)N[C@@H]\1[C@H
    ]([C@@H]([C@H](O/C1=N\OC(=O)Nc2ccccc2)CO
    )O)O    		 [[(3R,4R,5S,6R)-3-(butanoylamino)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-ylidene]amino] N-phenylcarbamate;
    N-butyryl-PUGNAc
    15493 BA5 1 C10 H9 N3 O4 InChI=1S/C10H9N3O4/c1-17-
    10(15)6-7(11)5-3-2-4-12-8
    (5)13(16)9(6)14/h2-4,16H,
    11H2,1H3;
    DNQZHISFLXUWFF-UHFFFAOYSA-N    		 COC(=O)C1=C(c2cccnc2N(C1=O)O)N; COC(=O)C
    1=C(N)c2cccnc2N(O)C1=O    		 methyl 4-azanyl-1-oxidanyl-2-oxidanylidene-1,8-naphthyridine-3-carboxylate;
    XZ462
    15494 BA6
    ZINC000002386045    		 1 C7 H16 O3 InChI=1S/C7H16O3/c8-5-3-1
    -2-4-7(10)6-9/h7-10H,1-6H
    2/t7-/m0/s1;
    CTRCJSPDRXFNNN-ZETCQYMHSA-N    		 C(CCC(CO)O)CCO; C(CC[C@@H](CO)O)CCO; OCC
    CCC[CH](O)CO; OCCCCCC(O)CO; OCCCCC[C@H](
    O)CO    		 (2S)-heptane-1,2,7-triol
    15495 BA7 1 C22 H27 N5 O15 P2 InChI=1S/C22H27N5O15P2/c2
    3-18-13-19(25-8-24-18)27(
    9-26-13)20-16(30)14(28)11
    (39-20)6-37-43(33,34)42-4
    4(35,36)38-7-12-15(29)17(
    22(32)40-12)41-21(31)10-4
    -2-1-3-5-10/h1-5,8-9,11-1
    2,14-17,20,22,28-30,32H,6
    -7H2,(H,33,34)(H,35,36)(H
    2,23,24,25)/t11-,12-,14-,
    15-,16-,17-,20-,22-/m1/s1;
    MMZWJWZBUSRQKT-CJXJKIKOSA-N    		 c1ccc(cc1)C(=O)O[C@@H]2[C@@H]([C@H](O[C@
    H]2O)COP(=O)(O)OP(=O)(O)OC[C@@H]3[C@H]([
    C@H]([C@@H](O3)n4cnc5c4ncnc5N)O)O)O; Nc1
    ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P]
    (O)(=O)OC[CH]4O[CH](O)[CH](OC(=O)c5ccccc
    5)[CH]4O)[CH](O)[CH]3O; Nc1ncnc2n(cnc12)
    [C@@H]3O[C@H](CO[P](O)(=O)O[P](O)(=O)OC[
    C@H]4O[C@@H](O)[C@H](OC(=O)c5ccccc5)[C@@
    H]4O)[C@@H](O)[C@H]3O; c1ccc(cc1)C(=O)OC
    2C(C(OC2O)COP(=O)(O)OP(=O)(O)OCC3C(C(C(O
    3)n4cnc5c4ncnc5N)O)O)O    		 [(2R,3R,4R,5R)-5-[[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxymethyl]-2,4-bis(oxidanyl)oxolan-3-yl] benzoate
    15496 BA8
    CHEMBL3982842    		 1 C22 H18 Cl N3 O2 InChI=1S/C22H18ClN3O2/c23
    -18-6-1-2-7-20(18)26-19(1
    0-12-25-26)17-13-15(21(27
    )14-22(17)28)8-9-16-5-3-4
    -11-24-16/h1-7,10-14,27-2
    8H,8-9H2;
    XKWFQNKDUUWEFR-UHFFFAOYSA-N    		 Oc1cc(O)c(cc1CCc2ccccn2)c3ccnn3c4ccccc4C
    l; c1ccc(c(c1)n2c(ccn2)c3cc(c(cc3O)O)CCc
    4ccccn4)Cl    		 4-[2-(2-chlorophenyl)pyrazol-3-yl]-6-(2-pyridin-2-ylethyl)benzene-1,3-diol
    15497 BA9 1 C3 H8 O2 InChI=1S/C3H8O2/c1-3(2,4)
    5/h4-5H,1-2H3;
    CIBMHJPPKCXONB-UHFFFAOYSA-N    		 OC(C)(O)C; CC(C)(O)O propane-2,2-diol
    15498 BAA
    DB03757    		 1 C11 H21 N3 O4 InChI=1S/C11H21N3O4/c1-6(
    8(12)15)13-9(16)7(2)14-10
    (17)18-11(3,4)5/h6-7H,1-5
    H3,(H2,12,15)(H,13,16)(H,
    14,17)/t6-,7-/m0/s1;
    OAXZAMSRJZWMEV-BQBZGAKWSA-N    		 C[CH](NC(=O)[CH](C)NC(=O)OC(C)(C)C)C(N)=
    O; O=C(OC(C)(C)C)NC(C(=O)NC(C(=O)N)C)C;
    CC(C(=O)N)NC(=O)C(C)NC(=O)OC(C)(C)C; C[C
    @@H](C(=O)N)NC(=O)[C@H](C)NC(=O)OC(C)(C)
    C; C[C@H](NC(=O)[C@H](C)NC(=O)OC(C)(C)C)
    C(N)=O    		 (TERT-BUTYLOXYCARBONYL)-ALANYL-ALANYL-AMINE
    15499 BAB
    DB01705    		 13 C17 H19 N8 InChI=1S/C17H16N8/c18-16(
    19)8-1-3-10-12(5-8)24-14(
    22-10)7-15-23-11-4-2-9(17
    (20)21)6-13(11)25-15/h1-6
    H,7H2,(H3,18,19)(H3,20,21
    )(H,22,24)(H,23,25)/p+3;
    QZKOOEFIMWKZPK-UHFFFAOYSA-Q    		 c1cc2c(cc1C(=[NH2+])N)[nH]c([nH+]2)Cc3[n
    H]c4cc(ccc4n3)C(=[NH2+])N; n2c1ccc(cc1nc
    2Cc4[nH+]c3ccc(C(=[NH2+])\N)cc3n4)\C(=[N
    H2+])N; NC(=[NH2+])c1ccc2nc(Cc3[nH]c4cc(
    ccc4[nH+]3)C(N)=[NH2+])[nH]c2c1    		 BIS(5-AMIDINO-BENZIMIDAZOLYL)METHANE
    15500 BAC 0 C8 H8 I N O InChI=1S/C8H8INO/c9-8-3-1
    -7(2-4-8)5-10-6-11/h1-4,6
    H,5H2,(H,10,11);
    FZYBUJWPYZVGKV-UHFFFAOYSA-N    		 Ic1ccc(cc1)CNC=O; Ic1ccc(CNC=O)cc1; c1cc
    (ccc1CNC=O)I    		 N-(4-IODO-BENZYL)-FORMAMIDE
    15501 BAE
    CHEMBL4515313
    ZINC000000396168    		 2 C6 H13 N O InChI=1S/C6H13NO/c1-6(2,3
    )5(8)7-4/h1-4H3,(H,7,8);
    QMKKJBRRKIKWFK-UHFFFAOYSA-N    		 CC(C)(C)C(=O)NC; O=C(NC)C(C)(C)C; CNC(=O
    )C(C)(C)C    		 N-methyltrimethylacetamide;
    N,2,2-trimethylpropanamide
    15502 BAF
    DB07433
    ZINC000003870446    		 1 C11 H21 N3 O4 InChI=1S/C11H21N3O4/c1-7(
    9(16)14-8(2)12-6-15)13-10
    (17)18-11(3,4)5/h6-8H,1-5
    H3,(H,12,15)(H,13,17)(H,1
    4,16)/t7-,8-/m0/s1;
    MNUWNIQGBRBQRE-YUMQZZPRSA-N    		 CC(C(=O)NC(C)NC=O)NC(=O)OC(C)(C)C; C[C@@
    H](NC=O)NC(=O)[C@H](C)NC(=O)OC(C)(C)C; O
    =C(OC(C)(C)C)NC(C(=O)NC(NC=O)C)C; C[C@@H
    ](C(=O)N[C@@H](C)NC=O)NC(=O)OC(C)(C)C; C
    [CH](NC=O)NC(=O)[CH](C)NC(=O)OC(C)(C)C    		 (TERT-BUTYLOXYCARBONYL)-ALANYL-AMINO ETHYL-FORMAMIDE
    15503 BAG 1 C13 H19 N5 O2 InChI=1S/C13H19N5O2/c14-1
    1(19)10(7-4-8-17-13(15)16
    )18-12(20)9-5-2-1-3-6-9/h
    1-3,5-6,19H,4,7-8,14H2,(H
    ,18,20)(H4,15,16,17);
    YRINIXCRGISJPA-UHFFFAOYSA-N    		 c1ccc(cc1)C(=O)NC(=C(N)O)CCCNC(=N)N; N\C
    (O)=C(CCCNC(N)=N)/NC(=O)c1ccccc1; NC(O)=
    C(CCCNC(N)=N)NC(=O)c1ccccc1; O=C(N/C(=C(
    /O)N)CCCNC(=[N@H])N)c1ccccc1    		 N-[(E)-2-AMINO-1-(3-{[AMINO(IMINO)METHYL]AMINO}PROPYL)-2-HYDROXYVINYL]BENZAMIDE;
    BENZOYL-L-ARGININE AMIDE
    15504 BAH
    DB04301    		 3 C17 H18 N8 O2 InChI=1S/C17H16N8O2/c18-1
    3(19)7-1-3-9-11(5-7)24-15
    (22-9)17(26,27)16-23-10-4
    -2-8(14(20)21)6-12(10)25-
    16/h1-6,26-27H,(H3,18,19)
    (H3,20,21)(H,22,24)(H,23,
    25)/p+2;
    ZLAHDRAQCSQPOC-UHFFFAOYSA-P    		 c1cc2c(cc1C(=[NH2+])N)[nH]c(n2)C(c3[nH]c
    4cc(ccc4n3)C(=[NH2+])N)(O)O; NC(=[NH2+])
    c1ccc2nc([nH]c2c1)C(O)(O)c3[nH]c4cc(ccc4
    n3)C(N)=[NH2+]; n1c4ccc(C(=[NH2+])\N)cc4
    nc1C(O)(O)c3nc2ccc(cc2n3)\C(=[NH2+])N    		 BIS(5-AMIDINO-2-BENZIMIDAZOLYL)METHANE KETONE HYDRATE
    15505 BAI
    CHEMBL46148
    DB01767
    ZINC000002047318    		 4 C16 H14 N6 InChI=1S/C16H14N6/c17-16(
    18)9-5-6-12-13(7-9)22-15(
    21-12)8-14-19-10-3-1-2-4-
    11(10)20-14/h1-7H,8H2,(H3
    ,17,18)(H,19,20)(H,21,22);
    KKJYVDXDZURHMA-UHFFFAOYSA-N    		 [N@H]=C(c4ccc1c(nc(n1)Cc2nc3ccccc3n2)c4)
    N; NC(=N)c1ccc2[nH]c(Cc3[nH]c4ccccc4n3)n
    c2c1; c1ccc2c(c1)[nH]c(n2)Cc3[nH]c4ccc(c
    c4n3)C(=N)N    		 (5-AMIDINO-2-BENZIMIDAZOLYL)(2-BENZIMIDAZOLYL)METHANE;
    HEMI-BABIM
    15506 BAJ 2 C34 H45 F4 N5 O2 S InChI=1S/C34H45F4N5O2S/c1
    -33(2,3)27-12-17-41(18-13
    -27)15-5-16-43-31-14-19-4
    2(46(4,44)45)23-29(31)32(
    40-43)25-8-11-30(34(36,37
    )38)26(20-25)22-39-21-24-
    6-9-28(35)10-7-24/h6-11,2
    0,27,39H,5,12-19,21-23H2,
    1-4H3;
    CJOOHSAYHGMMHB-UHFFFAOYSA-N    		 CC(C)(C)C1CCN(CCCn2nc(c3ccc(c(CNCc4ccc(F
    )cc4)c3)C(F)(F)F)c5CN(CCc25)[S](C)(=O)=O
    )CC1; CC(C)(C)C1CCN(CC1)CCCn2c3c(c(n2)c4
    ccc(c(c4)CNCc5ccc(cc5)F)C(F)(F)F)CN(CC3)
    S(=O)(=O)C; C(c4cc(c1nn(c2CCN(Cc12)S(C)(
    =O)=O)CCCN3CCC(CC3)C(C)(C)C)ccc4C(F)(F)F
    )NCc5ccc(cc5)F    		 1-[5-{1-[3-(4-tert-butylpiperidin-1-yl)propyl]-5-(methylsulfonyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridin-3-yl}-2-(trifluoromethyl)phenyl]-N-[(4-fluorophenyl)methyl]methanamine
    15507 BAK
    DB03213    		 5 C17 H16 N8 O InChI=1S/C17H14N8O/c18-14
    (19)7-1-3-9-11(5-7)24-16(
    22-9)13(26)17-23-10-4-2-8
    (15(20)21)6-12(10)25-17/h
    1-6H,(H3,18,19)(H3,20,21)
    (H,22,24)(H,23,25)/p+2;
    VVVXDHROXQUONB-UHFFFAOYSA-P    		 O=C(c2nc1ccc(cc1n2)\C(=[NH2+])N)c3nc4ccc
    (C(=[NH2+])\N)cc4n3; c1cc2c(cc1C(=[NH2+]
    )N)[nH]c(n2)C(=O)c3[nH]c4cc(ccc4n3)C(=[N
    H2+])N; NC(=[NH2+])c1ccc2nc([nH]c2c1)C(=
    O)c3[nH]c4cc(ccc4n3)C(N)=[NH2+]    		 BIS(5-AMIDINO-2-BENZIMIDAZOLYL)METHANE KETONE
    15508 BAL
    CHEMBL297569
    DB03107
    ZINC000004658555    		 19 C3 H7 N O2 InChI=1S/C3H7NO2/c4-2-1-3
    (5)6/h1-2,4H2,(H,5,6);
    UCMIRNVEIXFBKS-UHFFFAOYSA-N    		 NCCC(O)=O; C(CN)C(=O)O; O=C(O)CCN BETA-ALANINE
    15509 BAM 0 C7 H9 N2 InChI=1S/C7H8N2/c8-7(9)6-
    4-2-1-3-5-6/h1-5H,(H3,8,9
    )/p+1;
    PXXJHWLDUBFPOL-UHFFFAOYSA-O    		 c1ccc(cc1)C(=[NH2+])N; NC(=[NH2+])c1cccc
    c1; [NH2+]=C(/N)c1ccccc1    		 BENZAMIDINE
    15510 BAN
    DB07434
    ZINC000029342430    		 1 C21 H23 N5 O7 InChI=1S/C21H23N5O7/c1-13
    (23-20(29)17(21(30)25-31)
    11-14-5-3-2-4-6-14)19(28)
    22-12-18(27)24-15-7-9-16(
    10-8-15)26(32)33/h2-10,13
    ,17,31H,11-12H2,1H3,(H,22
    ,28)(H,23,29)(H,24,27)(H,
    25,30)/t13-,17-/m0/s1;
    TZWQPWGUQCSKDW-GUYCJALGSA-N    		 C[C@@H](C(=O)NCC(=O)Nc1ccc(cc1)[N+](=O)[
    O-])NC(=O)C(Cc2ccccc2)C(=O)NO; C[CH](NC(
    =O)[CH](Cc1ccccc1)C(=O)NO)C(=O)NCC(=O)Nc
    2ccc(cc2)[N+]([O-])=O; C[C@H](NC(=O)[C@H
    ](Cc1ccccc1)C(=O)NO)C(=O)NCC(=O)Nc2ccc(c
    c2)[N+]([O-])=O; O=C(Nc1ccc(cc1)[N+]([O-
    ])=O)CNC(=O)C(NC(=O)C(C(=O)NO)Cc2ccccc2)
    C; CC(C(=O)NCC(=O)Nc1ccc(cc1)[N+](=O)[O-
    ])NC(=O)C(Cc2ccccc2)C(=O)NO    		 HONH-BENZYLMALONYL-L-ALANYLGLYCINE-P-NITROANILIDE
    15511 BAO
    DB01876
    ZINC000003871628    		 2 C17 H14 N8 O InChI=1S/C17H14N8O/c18-14
    (19)7-1-3-9-11(5-7)24-16(
    22-9)13(26)17-23-10-4-2-8
    (15(20)21)6-12(10)25-17/h
    1-6H,(H3,18,19)(H3,20,21)
    (H,22,24)(H,23,25);
    VVVXDHROXQUONB-UHFFFAOYSA-N    		 O=C(c2nc1ccc(cc1n2)C(=[N@H])N)c3nc4ccc(C
    (=[N@H])N)cc4n3; NC(=N)c1ccc2nc([nH]c2c1
    )C(=O)c3[nH]c4cc(ccc4n3)C(N)=N; c1cc2c(c
    c1C(=N)N)[nH]c(n2)C(=O)c3[nH]c4cc(ccc4n3
    )C(=N)N    		 BIS(5-AMIDINO-2-BENZIMIDAZOLYL)METHANONE
    15512 BAP
    DB07435    		 3 C20 H16 O3 InChI=1S/C20H16O3/c21-16-
    9-14-13-7-6-11-3-1-2-10-4
    -5-12(18(13)17(10)11)8-15
    (14)19(22)20(16)23/h1-8,1
    6,19-23H,9H2/t16-,19-,20-
    /m1/s1;
    GFANZDFKCCJYRF-NSISKUIASA-N    		 c1cc2ccc3cc4c(c5c3c2c(c1)cc5)C[C@H]([C@H
    ]([C@@H]4O)O)O; O[C@@H]1Cc2c(cc3ccc4cccc
    5ccc2c3c45)[C@@H](O)[C@@H]1O; c1cc2ccc3c
    c4c(c5c3c2c(c1)cc5)CC(C(C4O)O)O; O[CH]1C
    c2c(cc3ccc4cccc5ccc2c3c45)[CH](O)[CH]1O;
    OC5c2c(c1ccc4c3c1c(c2)ccc3ccc4)CC(O)C5O    		 1,2,3-TRIHYDROXY-1,2,3,4-TETRAHYDROBENZO[A]PYRENE
    15513 BAQ
    CHEMBL276849
    ZINC000014684428    		 14 C4 H7 N O InChI=1S/C4H7NO/c6-4-2-1-
    3-5-4/h1-3H2,(H,5,6);
    HNJBEVLQSNELDL-UHFFFAOYSA-N    		 O=C1CCCN1; O=C1NCCC1; C1CC(=O)NC1 pyrrolidin-2-one
    15514 BAR 0 C10 H12 O6 InChI=1/C10H12O6/c11-5-1-
    2-10(9(14)15)3-6(5)16-7(4
    -10)8(12)13/h1-2,5-7,11H,
    3-4H2,(H,12,13)(H,14,15)/
    t5-,6-,7+,10+/m1/s1/f/h12
    ,14H;
    KRZHNRULRHECRF-PUPABIEADP    		 O=C(O)C1OC2C(O)C=CC(C(=O)O)(C1)C2; O[C@@
    H]1C=C[C@@]2(C[C@H]1O[C@@H](C2)C(O)=O)C(
    O)=O; C1C2C(C=CC1(CC(O2)C(=O)O)C(=O)O)O;
    C1[C@@H]2[C@@H](C=C[C@]1(C[C@H](O2)C(=O
    )O)C(=O)O)O; O[CH]1C=C[C]2(C[CH]1O[CH](C
    2)C(O)=O)C(O)=O    		 8-HYDROXY-2-OXA-BICYCLO[3.3.1]NON-6-ENE-3,5-DICARBOXYLIC ACID
    15515 BAS
    DB07436    		 0 C10 H13 N O InChI=1S/C10H13NO/c1-2-10
    (11-8-12)9-6-4-3-5-7-9/h3
    -8,10H,2H2,1H3,(H,11,12)/
    t10-/m1/s1;
    UERJGKDKJBSKQN-SNVBAGLBSA-N    		 CC[CH](NC=O)c1ccccc1; CCC(c1ccccc1)NC=O;
    CC[C@@H](NC=O)c1ccccc1; O=CNC(c1ccccc1)
    CC; CC[C@H](c1ccccc1)NC=O    		 N-(1-PHENYL-PROPYL)-FORMAMIDE
    15516 BAT
    CHEMBL279786
    DB03880
    ZINC000003789788    		 17 C23 H31 N3 O4 S2 InChI=1S/C23H31N3O4S2/c1-
    15(2)12-17(18(22(28)26-30
    )14-32-20-10-7-11-31-20)2
    1(27)25-19(23(29)24-3)13-
    16-8-5-4-6-9-16/h4-11,15,
    17-19,30H,12-14H2,1-3H3,(
    H,24,29)(H,25,27)(H,26,28
    )/t17-,18+,19+/m1/s1;
    XFILPEOLDIKJHX-QYZOEREBSA-N    		 CC(C)CC(C(CSc1cccs1)C(=O)NO)C(=O)NC(Cc2c
    cccc2)C(=O)NC; CC(C)C[C@H]([C@H](CSc1ccc
    s1)C(=O)NO)C(=O)N[C@@H](Cc2ccccc2)C(=O)N
    C; CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC
    (C)C)[C@H](CSc2sccc2)C(=O)NO; O=C(NC)C(N
    C(=O)C(C(C(=O)NO)CSc1sccc1)CC(C)C)Cc2ccc
    cc2; CNC(=O)[CH](Cc1ccccc1)NC(=O)[CH](CC
    (C)C)[CH](CSc2sccc2)C(=O)NO    		 4-(N-HYDROXYAMINO)-2R-ISOBUTYL-2S-(2-THIENYLTHIOMETHYL)SUCCINYL-L-PHENYLALANINE-N-METHYLAMIDE;
    BATIMASTAT;
    BB94
    15517 BAU
    CHEMBL17432
    DB07437    		 32 C14 H16 N2 O4 InChI=1S/C14H16N2O4/c17-6
    -7-20-10-16-9-12(13(18)15
    -14(16)19)8-11-4-2-1-3-5-
    11/h1-5,9,17H,6-8,10H2,(H
    ,15,18,19);
    SPJAGILXQBHHSZ-UHFFFAOYSA-N    		 O=C1C(=CN(C(=O)N1)COCCO)Cc2ccccc2; c1ccc
    (cc1)CC2=CN(C(=O)NC2=O)COCCO; OCCOCN1C=C
    (Cc2ccccc2)C(=O)NC1=O    		 1-((2-HYDROXYETHOXY)METHYL)-5-BENZYLPYRIMIDINE-2,4(1H,3H)-DIONE
    15518 BAV
    CHEMBL564010
    ZINC000039187969    		 6 C29 H49 N3 O3 InChI=1S/C29H49N3O3/c1-21
    (2)25-15-12-14-24(18-25)1
    9-30-20-27(33)26-17-22(3)
    13-10-8-6-7-9-11-16-28(34
    )32(5)23(4)29(35)31-26/h1
    2,14-15,18,21-23,26-27,30
    ,33H,6-11,13,16-17,19-20H
    2,1-5H3,(H,31,35)/t22-,23
    +,26+,27-/m1/s1;
    LHBBUGLYVFZUTH-GXVHRJHYSA-N    		 CC1CCCCCCCCC(=O)N(C(C(=O)NC(C1)C(CNCc2cc
    cc(c2)C(C)C)O)C)C; C[C@@H]1CCCCCCCCC(=O)
    N([C@H](C(=O)N[C@@H](C1)[C@@H](CNCc2cccc
    (c2)C(C)C)O)C)C; CC(C)c1cccc(CNC[C@@H](O
    )[C@@H]2C[C@H](C)CCCCCCCCC(=O)N(C)[C@@H]
    (C)C(=O)N2)c1; CC(C)c1cccc(CNC[CH](O)[CH
    ]2C[CH](C)CCCCCCCCC(=O)N(C)[CH](C)C(=O)N
    2)c1; O=C2NC(C(O)CNCc1cccc(c1)C(C)C)CC(C
    )CCCCCCCCC(=O)N(C)C2C    		 (3S,14R,16S)-16-[(1R)-1-hydroxy-2-{[3-(1-methylethyl)benzyl]amino}ethyl]-3,4,14-trimethyl-1,4-diazacyclohexadecane-2,5- dione;
    (3S,14R,16S)-16-[(R)-1-Hydroxy-2-(3-isopropyl-benzylamino)-ethyl]-3,4,14-trimethyl-1,4diaza-cyclohexadecane-2,5-dione
    15519 BAW
    CHEMBL3970310    		 1 C18 H17 F N2 O2 InChI=1S/C18H17FN2O2/c1-3
    -11-8-13(16(23)9-15(11)22
    )18-17(10(2)20-21-18)12-6
    -4-5-7-14(12)19/h4-9,22-2
    3H,3H2,1-2H3,(H,20,21);
    LSNAMSAWSQUHGB-UHFFFAOYSA-N    		 CCc1cc(c(O)cc1O)c2[nH]nc(C)c2c3ccccc3F;
    CCc1cc(c(cc1O)O)c2c(c(n[nH]2)C)c3ccccc3F    		 4-ethyl-6-[4-(2-fluorophenyl)-3-methyl-1~{H}-pyrazol-5-yl]benzene-1,3-diol
    15520 BAX
    CHEMBL1336
    DB00398
    ZINC000001493878    		 10 C21 H16 Cl F3 N4 O3 InChI=1S/C21H16ClF3N4O3/c
    1-26-19(30)18-11-15(8-9-2
    7-18)32-14-5-2-12(3-6-14)
    28-20(31)29-13-4-7-17(22)
    16(10-13)21(23,24)25/h2-1
    1H,1H3,(H,26,30)(H2,28,29
    ,31);
    MLDQJTXFUGDVEO-UHFFFAOYSA-N    		 O=C(c3nccc(Oc2ccc(NC(=O)Nc1ccc(Cl)c(c1)C
    (F)(F)F)cc2)c3)NC; CNC(=O)c1cc(ccn1)Oc2c
    cc(cc2)NC(=O)Nc3ccc(c(c3)C(F)(F)F)Cl; CN
    C(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(c3)C(
    F)(F)F)cc2)ccn1    		 4-{4-[({[4-CHLORO-3-(TRIFLUOROMETHYL)PHENYL]AMINO}CARBONYL)AMINO]PHENOXY}-N-METHYLPYRIDINE-2-CARBOXAMIDE;
    Sorafenib
    15521 BAY
    CHEMBL568883    		 4 C64 H82 N4 O10 S2 InChI=1S/C64H82N4O10S2/c1
    -41(2)55(67-59(71)49(39-7
    9(75,76)63(5,6)7)37-47-31
    -21-29-45-27-17-19-33-51(
    45)47)61(73)65-53(35-43-2
    3-13-11-14-24-43)57(69)58
    (70)54(36-44-25-15-12-16-
    26-44)66-62(74)56(42(3)4)
    68-60(72)50(40-80(77,78)6
    4(8,9)10)38-48-32-22-30-4
    6-28-18-20-34-52(46)48/h1
    1-34,41-42,49-50,53-58,69
    -70H,35-40H2,1-10H3,(H,65
    ,73)(H,66,74)(H,67,71)(H,
    68,72)/t49-,50-,53+,54+,5
    5+,56+,57-,58-/m1/s1;
    SLMNRLLEZHMSPU-GUGFCMTPSA-N    		 CC(C)[C@@H](C(=O)N[C@@H](Cc1ccccc1)[C@H]
    ([C@@H]([C@H](Cc2ccccc2)NC(=O)[C@H](C(C)
    C)NC(=O)[C@H](Cc3cccc4c3cccc4)CS(=O)(=O)
    C(C)(C)C)O)O)NC(=O)[C@H](Cc5cccc6c5cccc6
    )CS(=O)(=O)C(C)(C)C; CC(C)C(C(=O)NC(Cc1c
    cccc1)C(C(C(Cc2ccccc2)NC(=O)C(C(C)C)NC(=
    O)C(Cc3cccc4c3cccc4)CS(=O)(=O)C(C)(C)C)O
    )O)NC(=O)C(Cc5cccc6c5cccc6)CS(=O)(=O)C(C
    )(C)C; CC(C)[C@H](NC(=O)[C@H](Cc1cccc2cc
    ccc12)C[S](=O)(=O)C(C)(C)C)C(=O)N[C@@H](
    Cc3ccccc3)[C@@H](O)[C@H](O)[C@H](Cc4cccc
    c4)NC(=O)[C@@H](NC(=O)[C@H](Cc5cccc6cccc
    c56)C[S](=O)(=O)C(C)(C)C)C(C)C; O=S(=O)(
    C(C)(C)C)CC(C(=O)NC(C(=O)NC(Cc1ccccc1)C(
    O)C(O)C(NC(=O)C(NC(=O)C(CS(=O)(=O)C(C)(C
    )C)Cc3c2ccccc2ccc3)C(C)C)Cc4ccccc4)C(C)C
    )Cc6c5ccccc5ccc6; CC(C)[CH](NC(=O)[CH](C
    c1cccc2ccccc12)C[S](=O)(=O)C(C)(C)C)C(=O
    )N[CH](Cc3ccccc3)[CH](O)[CH](O)[CH](Cc4c
    cccc4)NC(=O)[CH](NC(=O)[CH](Cc5cccc6cccc
    c56)C[S](=O)(=O)C(C)(C)C)C(C)C
    15522 BAZ 1 C17 H16 N8 Zn InChI=1S/C17H16N8.Zn/c18-
    16(19)8-1-3-10-12(5-8)24-
    14(22-10)7-15-23-11-4-2-9
    (17(20)21)6-13(11)25-15;/
    h1-6H,7H2,(H3,18,19)(H3,2
    0,21)(H,22,24)(H,23,25);/
    q;+2;
    YKSMKIJLUWPKOX-UHFFFAOYSA-N    		 [H]/N=C(\c1ccc2c(c1)NC3=[N]2[Zn+2][N]4=C
    (C3)Nc5c4ccc(c5)C(=N)N)/N; [Zn++].NC(=N)
    c1ccc2nc(Cc3[nH]c4cc(ccc4n3)C(N)=N)[nH]c
    2c1; c1cc2c(cc1C(=N)N)NC3=[N]2[Zn+2][N]4
    =C(C3)Nc5c4ccc(c5)C(=N)N    		 BIS(5-AMIDINO-BENZIMIDAZOLYL)METHANE ZINC
    15523 BB0
    ZINC000022047164    		 4 C14 H15 N O InChI=1S/C14H15NO/c1-10(1
    6)11-4-5-13-9-14(15(2)3)7
    -6-12(13)8-11/h4-9H,1-3H3;
    FUVQYVZTQJOEQT-UHFFFAOYSA-N    		 CC(=O)c1ccc2cc(ccc2c1)N(C)C; CN(C)c1ccc2
    cc(ccc2c1)C(C)=O    		 1-[6-(dimethylamino)naphthalen-2-yl]ethanone
    15524 BB1
    CHEMBL431210
    DB04368    		 3 C16 H31 N3 O4 InChI=1S/C16H31N3O4/c1-7-
    8-9-12(10-19(23)11-20)14(
    21)17-13(16(2,3)4)15(22)1
    8(5)6/h11-13,23H,7-10H2,1
    -6H3,(H,17,21)/t12-,13-/m
    1/s1;
    AVDLWYHBABSSHC-CHWSQXEVSA-N    		 CCCC[CH](CN(O)C=O)C(=O)N[CH](C(=O)N(C)C)
    C(C)(C)C; CCCC[C@H](CN(O)C=O)C(=O)N[C@H]
    (C(=O)N(C)C)C(C)(C)C; CCCC[C@H](CN(C=O)O
    )C(=O)N[C@H](C(=O)N(C)C)C(C)(C)C; O=C(N(
    C)C)C(NC(=O)C(CCCC)CN(O)C=O)C(C)(C)C; CC
    CCC(CN(C=O)O)C(=O)NC(C(=O)N(C)C)C(C)(C)C    		 2-[(FORMYL-HYDROXY-AMINO)-METHYL]-HEXANOIC ACID (1-DIMETHYLCARBAMOYL-2,2-DIMETHYL-PROPYL)-AMIDE;
    BB-3497
    15525 BB2
    CHEMBL308333
    DB04310
    ZINC000003979014    		 87 C19 H35 N3 O5 InChI=1S/C19H35N3O5/c1-4-
    5-6-8-14(11-16(24)21-27)1
    8(25)20-17(13(2)3)19(26)2
    2-10-7-9-15(22)12-23/h13-
    15,17,23,27H,4-12H2,1-3H3
    ,(H,20,25)(H,21,24)/t14-,
    15+,17+/m1/s1;
    XJLATMLVMSFZBN-VYDXJSESSA-N    		 CCCCC[CH](CC(=O)NO)C(=O)N[CH](C(C)C)C(=O
    )N1CCC[CH]1CO; CCCCCC(CC(=O)NO)C(=O)NC(C
    (C)C)C(=O)N1CCCC1CO; O=C(N1C(CO)CCC1)C(N
    C(=O)C(CC(=O)NO)CCCCC)C(C)C; CCCCC[C@H](
    CC(=O)NO)C(=O)N[C@@H](C(C)C)C(=O)N1CCC[C
    @H]1CO    		 ACTINONIN;
    2-[(FORMYL-HYDROXY-AMINO)-METHYL]-HEPTANOIC ACID [1-(2-HYDROXYMETHYL-PYRROLIDINE-1-CARBONYL)-2-METHYL-PROPYL]-AMIDE
    15526 BB3
    DB04142
    ZINC000014881085    		 1 C19 H17 Br2 N O5 S InChI=1S/C19H17Br2NO5S/c1
    -4-15-17(18(23)10-7-13(20
    )19(24)14(21)8-10)12-6-5-
    11(9-16(12)27-15)28(25,26
    )22(2)3/h5-9,24H,4H2,1-3H
    3;
    FEYGJZKVMASWJB-UHFFFAOYSA-N    		 CCc1c(c2ccc(cc2o1)S(=O)(=O)N(C)C)C(=O)c3
    cc(c(c(c3)Br)O)Br; CCc1oc2cc(ccc2c1C(=O)
    c3cc(Br)c(O)c(Br)c3)[S](=O)(=O)N(C)C; Br
    c1cc(cc(Br)c1O)C(=O)c2c3ccc(cc3oc2CC)S(=
    O)(=O)N(C)C    		 3-(3,5-DIBROMO-4-HYDROXY-BENZOYL)-2-ETHYL-BENZOFURAN-6-SULFONIC ACID DIMETHYLAMIDE
    15527 BB4 3 C10 H9 Br N2 O2 InChI=1S/C10H9BrN2O2/c11-
    7-1-2-9-8(4-7)6(5-12-9)3-
    10(14)13-15/h1-2,4-5,12,1
    5H,3H2,(H,13,14);
    ZDQORGWUODGWFT-UHFFFAOYSA-N    		 ONC(=O)Cc1c[nH]c2ccc(Br)cc12; c1cc2c(cc1
    Br)c(c[nH]2)CC(=O)NO; Brc1cc2c(cc1)ncc2C
    C(=O)NO    		 2-(5-bromo-1H-indol-3-yl)-N-hydroxyacetamide
    15528 BB6
    ZINC000103533667    		 0 C4 H7 N O2 S InChI=1S/C4H7NO2S/c1-2(8)
    3(5)4(6)7/h8H,5H2,1H3,(H,
    6,7)/b3-2-;
    UDVAMSWYAZEHGC-IHWYPQMZSA-N    		 CC(/S)=C(/N)C(O)=O; O=C(O)/C(N)=C(/S)C;
    C/C(=C(\C(=O)O)/N)/S; CC(S)=C(N)C(O)=O;
    CC(=C(C(=O)O)N)S    		 (2Z)-2-amino-3-sulfanylbut-2-enoic acid
    15529 BB7
    ZINC000103533676    		 0 C5 H9 N O3 S InChI=1S/C5H9NO3S/c1-9-2-
    3(10)4(6)5(7)8/h10H,2,6H2
    ,1H3,(H,7,8)/b4-3-;
    JPINPMIDZIQLCC-ARJAWSKDSA-N    		 COCC(S)=C(N)C(O)=O; O=C(O)/C(N)=C(/S)COC
    ; COCC(/S)=C(/N)C(O)=O; COCC(=C(C(=O)O)N
    )S; COC/C(=C(\C(=O)O)/N)/S    		 (2Z)-2-amino-4-methoxy-3-sulfanylbut-2-enoic acid
    15530 BB8
    ZINC000000034161    		 0 C9 H11 N O3 InChI=1S/C9H11NO3/c10-7(9
    (12)13)8(11)6-4-2-1-3-5-6
    /h1-5,7-8,11H,10H2,(H,12,
    13)/t7-,8-/m0/s1;
    VHVGNTVUSQUXPS-YUMQZZPRSA-N    		 c1ccc(cc1)[C@@H]([C@@H](C(=O)O)N)O; O=C(
    O)C(N)C(O)c1ccccc1; N[CH]([CH](O)c1ccccc
    1)C(O)=O; N[C@@H]([C@@H](O)c1ccccc1)C(O)
    =O; c1ccc(cc1)C(C(C(=O)O)N)O    		 (2S,3S)-BETA-HYDROXY-PHENYLALANINE;
    BETA-HYDROXY-PHENYLALANINE;
    THREO-BETA-HYDROXY-L-PHENYLALANINE;
    (BETAS)-BETA-HYDROXY-L-PHENYLALANINE;
    L-THREO-3-PHENYLSERINE;
    L-THREO-BETA-PHENYLSERINE;
    3-HYDROXY-L-PHENYLALANINE
    15531 BB9
    ZINC000103533686    		 0 C3 H5 N O2 S InChI=1S/C3H5NO2S/c4-2(1-
    7)3(5)6/h1,7H,4H2,(H,5,6)
    /b2-1-;
    SJJZZRKMMDXVIJ-UPHRSURJSA-N    		 N\C(=C/S)C(O)=O; NC(=CS)C(O)=O; O=C(O)/C
    (N)=C/S; C(=C(C(=O)O)N)S; C(=C(\C(=O)O)/
    N)/S    		 (2Z)-2-amino-3-sulfanylprop-2-enoic acid
    15532 BBA
    DB02081
    ZINC000012501570    		 4 C23 H28 N4 O InChI=1S/C23H28N4O/c24-22
    (25)17-9-5-15(6-10-17)13-
    19-3-1-2-4-20(21(19)28)14
    -16-7-11-18(12-8-16)23(26
    )27/h5-12,19-20H,1-4,13-1
    4H2,(H3,24,25)(H3,26,27)/
    t19-,20-/m0/s1;
    BXYGSMRTHHSAHZ-PMACEKPBSA-N    		 c1cc(ccc1CC2CCCCC(C2=O)Cc3ccc(cc3)C(=N)N
    )C(=N)N; NC(=N)c1ccc(C[CH]2CCCC[CH](Cc3c
    cc(cc3)C(N)=N)C2=O)cc1; O=C1C(CCCCC1Cc2c
    cc(C(=[N@H])N)cc2)Cc3ccc(C(=[N@H])N)cc3;
    NC(=N)c1ccc(C[C@@H]2CCCC[C@@H](Cc3ccc(c
    c3)C(N)=N)C2=O)cc1; c1cc(ccc1C[C@@H]2CCC
    C[C@H](C2=O)Cc3ccc(cc3)C(=N)N)C(=N)N    		 2,7-BIS-(4-AMIDINOBENZYLIDENE)-CYCLOHEPTAN-1-ONE;
    BIS-BENZAMIDINE
    15533 BBB
    DB07439
    ZINC000033821216    		 11 C21 H22 N2 O6 InChI=1S/C21H22N2O6/c24-9
    -10-28-14-23-20(26)18(19(
    25)22-21(23)27)12-16-7-4-
    8-17(11-16)29-13-15-5-2-1
    -3-6-15/h1-8,11,24,26H,9-
    10,12-14H2,(H,22,25,27);
    CAWXCABXSPTFRN-UHFFFAOYSA-N    		 c1ccc(cc1)COc2cccc(c2)CC3=C(N(C(=O)NC3=O
    )COCCO)O; OCCOCN1C(=O)NC(=O)C(=C1O)Cc2cc
    cc(OCc3ccccc3)c2; O=C1C(=C(O)N(C(=O)N1)C
    OCCO)Cc3cccc(OCc2ccccc2)c3    		 1-((2-HYDROXYETHOXY)METHYL)-5-(3-(BENZYLOXY)BENZYL)-6-HYDROXYPYRIMIDINE-2,4(1H,3H)-DIONE
    15534 BBC 0 C7 H16 N2 O2 S InChI=1S/C7H16N2O2S/c8-3-
    1-2-4-12(11)6-7(9)5-10/h9
    -10H,1-6,8H2/b9-7+/t12-/m
    0/s1;
    VUEASHHOUFPCLO-CRALRDPISA-N    		 NCCCC[S](=O)CC(=N)CO; C(CCS(=O)CC(=N)CO)
    CN; NCCCC[S@](=O)CC(=N)CO; O=S(CC(=[N@H]
    )CO)CCCCN; [H]/N=C(\CO)/C[S@@](=O)CCCCN    		 3-[(4-AMINOBUTYL)SULFINYL]-2-IMINOPROPAN-1-OL
    15535 BBE
    ZINC000095921156    		 4 C19 H20 N4 O4 S InChI=1S/C19H20N4O4S/c1-1
    3-7-6-10-15(11-13)28(26,2
    7)22(2)16-17(20)23(19(25)
    21-18(16)24)12-14-8-4-3-5
    -9-14/h3-11H,12,20H2,1-2H
    3,(H,21,24,25);
    BMPTWGBWJRVEGN-UHFFFAOYSA-N    		 CN(C1=C(N)N(Cc2ccccc2)C(=O)NC1=O)[S](=O)
    (=O)c3cccc(C)c3; O=S(=O)(c1cc(ccc1)C)N(C
    2=C(N)N(C(=O)NC2=O)Cc3ccccc3)C; Cc1cccc(
    c1)S(=O)(=O)N(C)C2=C(N(C(=O)NC2=O)Cc3ccc
    cc3)N    		 N-(6-amino-1-benzyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)-N,3-dimethylbenzenesulfonamide
    15536 BBF
    CHEMBL1231233
    ZINC000001583744    		 1 C6 Br F5 InChI=1S/C6BrF5/c7-1-2(8)
    4(10)6(12)5(11)3(1)9;
    XEKTVXADUPBFOA-UHFFFAOYSA-N    		 Fc1c(F)c(F)c(Br)c(F)c1F; c1(c(c(c(c(c1F)
    F)Br)F)F)F; Fc1c(F)c(F)c(F)c(Br)c1F    		 1-bromo-2,3,4,5,6-pentafluorobenzene
    15537 BBH
    CHEMBL7390
    DB04140
    ZINC000003821510    		 2 C19 H21 N3 O6 S InChI=1S/C19H21N3O6S/c1-2
    8-15-7-9-16(10-8-15)29(26
    ,27)22-13-21(12-14-5-3-2-
    4-6-14)18(23)11-17(22)19(
    24)20-25/h2-10,17,25H,11-
    13H2,1H3,(H,20,24)/t17-/m
    1/s1;
    SUSMVCKSLVPRCL-QGZVFWFLSA-N    		 COc1ccc(cc1)S(=O)(=O)[N@]2CN(C(=O)C[C@@H
    ]2C(=O)NO)Cc3ccccc3; COc1ccc(cc1)S(=O)(=
    O)N2CN(C(=O)CC2C(=O)NO)Cc3ccccc3; COc1cc
    c(cc1)[S](=O)(=O)N2CN(Cc3ccccc3)C(=O)C[C
    @@H]2C(=O)NO; COc1ccc(cc1)[S](=O)(=O)N2C
    N(Cc3ccccc3)C(=O)C[CH]2C(=O)NO; O=S(=O)(
    c1ccc(OC)cc1)N3C(C(=O)NO)CC(=O)N(Cc2cccc
    c2)C3    		 1-BENZYL-3-(4-METHOXY-BENZENESULFONYL)-6-OXO-HEXAHYDRO-PYRIMIDINE-4-CARBOXYLIC ACID HYDROXYAMIDE
    15538 BBI
    CHEMBL633
    DB01118
    ZINC000003830212    		 9 C25 H29 I2 N O3 InChI=1S/C25H29I2NO3/c1-4
    -7-11-22-23(18-10-8-9-12-
    21(18)31-22)24(29)17-15-1
    9(26)25(20(27)16-17)30-14
    -13-28(5-2)6-3/h8-10,12,1
    5-16H,4-7,11,13-14H2,1-3H
    3;
    IYIKLHRQXLHMJQ-UHFFFAOYSA-N    		 CCCCc1c(c2ccccc2o1)C(=O)c3cc(c(c(c3)I)OC
    CN(CC)CC)I; CCCCc1oc2ccccc2c1C(=O)c3cc(I
    )c(OCCN(CC)CC)c(I)c3; Ic1cc(cc(I)c1OCCN(
    CC)CC)C(=O)c2c3ccccc3oc2CCCC    		 (2-butyl-1-benzofuran-3-yl){4-[2-(diethylamino)ethoxy]-3,5-diiodophenyl}methanone
    15539 BBJ
    CHEMBL3545369
    DB11717
    ZINC000113208009    		 7 C11 H13 Br F N7 O4 S InChI=1S/C11H13BrFN7O4S/c
    12-7-5-6(1-2-8(7)13)17-11
    (18-21)9-10(20-24-19-9)15
    -3-4-16-25(14,22)23/h1-2,
    5,16,21H,3-4H2,(H,15,20)(
    H,17,18)(H2,14,22,23);
    FBKMWOJEPMPVTQ-UHFFFAOYSA-N    		 c1cc(c(cc1NC(=NO)c2c(non2)NCCNS(=O)(=O)N
    )Br)F; N[S](=O)(=O)NCCNc1nonc1C(Nc2ccc(F
    )c(Br)c2)=NO; c1cc(c(cc1N/C(=N\O)/c2c(no
    n2)NCCNS(=O)(=O)N)Br)F; c1c(cc(Br)c(c1)F
    )NC(=N/O)\c2nonc2NCCNS(N)(=O)=O; N[S](=O
    )(=O)NCCNc1nonc1C(/Nc2ccc(F)c(Br)c2)=N/O    		 N-(3-bromo-4-fluorophenyl)-N'-hydroxy-4-{[2-(sulfamoylamino)ethyl]amino}-1,2,5-oxadiazole-3-carboximidamide
    15540 BBK
    ZINC000098208695    		 8 C8 H15 N O5 S InChI=1S/C8H15NO5S/c1-3(1
    1)9-5-7(13)6(12)4(2-10)15
    -8(5)14/h4-8,10,12-14H,2H
    2,1H3,(H,9,11)/t4-,5-,6+,
    7-,8+/m1/s1;
    DYCCLPFFILCZGU-CBQIKETKSA-N    		 CC(=O)N[C@H]1[C@@H](O)S[C@H](CO)[C@H](O)
    [C@@H]1O; CC(=O)N[CH]1[CH](O)S[CH](CO)[C
    H](O)[CH]1O; CC(=O)NC1C(C(C(SC1O)CO)O)O;
    CC(=O)N[C@@H]1[C@H]([C@H]([C@H](S[C@@H]
    1O)CO)O)O; C1(O)C(C(O)C(C(S1)CO)O)NC(C)=
    O    		 2-acetamido-2-deoxy-5-thio-alpha-D-galactopyranose;
    2-(acetylamino)-2-deoxy-5-thio-alpha-D-galactopyranose;
    2-acetamido-2-deoxy-5-thio-alpha-D-galactose;
    2-acetamido-2-deoxy-5-thio-D-galactose;
    2-acetamido-2-deoxy-5-thio-galactose
    15541 BBL
    CHEMBL1231234
    DB04634
    ZINC000082067834    		 6 C11 H13 N O4 InChI=1S/C11H13NO4/c1-8(1
    0(13)14)12-11(15)16-7-9-5
    -3-2-4-6-9/h2-6,8H,7H2,1H
    3,(H,12,15)(H,13,14)/t8-/
    m0/s1;
    TYRGLVWXHJRKMT-QMMMGPOBSA-N    		 O=C(O)C(NC(=O)OCc1ccccc1)C; CC(C(=O)O)NC
    (=O)OCc1ccccc1; C[CH](NC(=O)OCc1ccccc1)C
    (O)=O; C[C@@H](C(=O)O)NC(=O)OCc1ccccc1;
    C[C@H](NC(=O)OCc1ccccc1)C(O)=O    		 N-[(BENZYLOXY)CARBONYL]-L-ALANINE;
    N-BENZYLOXYCARBONYL-L-SERINE-BETALACTONE
    15542 BBM
    DB03115
    ZINC000014880614    		 1 C16 H13 Br F3 I N2 O4 InChI=1S/C16H13BrF3IN2O4/
    c17-10-4-9(16(26)23-27-6-
    8(25)5-24)15(14(20)13(10)
    19)22-12-2-1-7(21)3-11(12
    )18/h1-4,8,22,24-25H,5-6H
    2,(H,23,26)/t8-/m0/s1;
    XXSSGBYXSKOLAM-QMMMGPOBSA-N    		 c1cc(c(cc1I)F)Nc2c(cc(c(c2F)F)Br)C(=O)NO
    C[C@H](CO)O; OC[C@H](O)CONC(=O)c1cc(Br)c
    (F)c(F)c1Nc2ccc(I)cc2F; Fc1c(c(cc(Br)c1F
    )C(=O)NOCC(O)CO)Nc2ccc(I)cc2F; OC[CH](O)
    CONC(=O)c1cc(Br)c(F)c(F)c1Nc2ccc(I)cc2F;
    c1cc(c(cc1I)F)Nc2c(cc(c(c2F)F)Br)C(=O)N
    OCC(CO)O    		 5-BROMO-N-(2,3-DIHYDROXYPROPOXY)-3,4-DIFLUORO-2-[(2-FLUORO-4-IODOPHENYL)AMINO]BENZAMIDE
    15543 BBN
    CHEMBL5186997    		 2 C8 H8 B N3 O2 InChI=1S/C8H8BN3O2/c10-8(
    13)12-9(14)7-4-2-1-3-6(7)
    5-11-12/h1-5,14H,(H2,10,1
    3);
    CNLKBXXRSGCDQQ-UHFFFAOYSA-N    		 B1(c2ccccc2C=NN1C(=O)N)O; B2(c1c(cccc1)C
    =NN2C(N)=O)O; NC(=O)N1N=Cc2ccccc2B1O    		 1-hydroxy-2,3,1-benzodiazaborinine-2(1H)-carboxamide
    15544 BBO
    CHEMBL4069989
    ZINC000019642790    		 1 C19 H20 N2 O3 InChI=1S/C19H20N2O3/c22-1
    8-15-6-1-4-14-5-2-7-16(17
    (14)15)19(23)21(18)9-3-8-
    20-10-12-24-13-11-20/h1-2
    ,4-7H,3,8-13H2;
    GQPIEFFYGONFTJ-UHFFFAOYSA-N    		 O=C1N(CCCN2CCOCC2)C(=O)c3cccc4cccc1c34;
    c1c3c4c(cc1)cccc4C(=O)N(CCCN2CCOCC2)C3=O
    ; c1cc2cccc3c2c(c1)C(=O)N(C3=O)CCCN4CCOC
    C4    		 2-[3-(morpholin-4-yl)propyl]-1H-benzo[de]isoquinoline-1,3(2H)-dione
    15545 BBP
    ZINC000058638397    		 1 C14 H16 Cl N3 O S InChI=1S/C14H16ClN3OS/c1-
    14(2,3)11-7-12(19)18(17-1
    1)13-16-9-5-4-8(15)6-10(9
    )20-13/h4-6,12,19H,7H2,1-
    3H3/t12-/m1/s1;
    SDNWRBUDQKRGSP-GFCCVEGCSA-N    		 CC(C)(C)C1=NN(C(C1)O)c2nc3ccc(cc3s2)Cl;
    CC(C)(C)C1=NN([C@H](O)C1)c2sc3cc(Cl)ccc3
    n2; CC(C)(C)C1=NN([CH](O)C1)c2sc3cc(Cl)c
    cc3n2; Clc1ccc2nc(sc2c1)N3N=C(C(C)(C)C)C
    C3O    		 (5R)-3-tert-butyl-1-(6-chloro-1,3-benzothiazol-2-yl)-4,5-dihydro-1H-pyrazol-5-ol
    15546 BBQ 1 C32 H44 B N4 O9 InChI=1S/C32H44BN4O9/c1-3
    2(2,3)27(36-31(41)46-22-9
    -5-6-10-22)30(40)37-17-23
    (45-29-24-11-7-4-8-20(24)
    12-14-34-29)16-25(37)28(3
    9)35-26-13-15-42-33(26)43
    -18-21(38)19-44-33/h4,7-8
    ,11-12,14,21-23,25-27,38H
    ,5-6,9-10,13,15-19H2,1-3H
    3,(H,35,39)(H,36,41)/t23-
    ,25+,26+,27-/m1/s1;
    MSXWUFQOFQGEEP-GYUKIKGESA-N    		 B12([C@H](CCO1)NC(=O)[C@@H]3C[C@H](CN3C(
    =O)[C@H](C(C)(C)C)NC(=O)OC4CCCC4)Oc5c6cc
    ccc6ccn5)OCC(CO2)O; CC(C)(C)[CH](NC(=O)O
    C1CCCC1)C(=O)N2C[CH](C[CH]2C(=O)N[CH]3CC
    O[B]34OC[CH](O)CO4)Oc5nccc6ccccc56; CC(C
    )(C)[C@H](NC(=O)OC1CCCC1)C(=O)N2C[C@@H](
    C[C@H]2C(=O)N[C@H]3CCO[B]34OC[C@@H](O)CO
    4)Oc5nccc6ccccc56; B12(C(CCO1)NC(=O)C3CC
    (CN3C(=O)C(C(C)(C)C)NC(=O)OC4CCCC4)Oc5c6
    ccccc6ccn5)OCC(CO2)O    		 CYCLOPENTYL N-[(2S)-1-[(2S,4R)-2-[[(4R)-8-HYDROXY-1,6,10-TRIOXA-5$L^{4}-BORASPIRO[4.5]DECAN-4-YL]CARBAMOYL]-4-ISOQUINOLIN-1-YLOXY-PYRROLIDIN-1-YL]-3,3-DIMETHYL-1-OXO-BUTAN-2-YL]CARBAMATE
    15547 BBR 3 C3 H6 Br O5 P InChI=1S/C3H6BrO5P/c4-1-3
    (5)2-9-10(6,7)8/h1-2H2,(H
    2,6,7,8);
    QXVSTTOPPFAZGJ-UHFFFAOYSA-N    		 O[P](O)(=O)OCC(=O)CBr; O=P(O)(O)OCC(=O)C
    Br; C(C(=O)CBr)OP(=O)(O)O    		 (3-bromo-2-oxo-propoxy)phosphonic acid
    15548 BBS
    DB07440
    ZINC000001565641    		 0 C10 H14 O3 S InChI=1S/C10H14O3S/c1-10(
    2,3)8-4-6-9(7-5-8)14(11,1
    2)13/h4-7H,1-3H3,(H,11,12
    ,13);
    LZQMCUIWYRQLOG-UHFFFAOYSA-N    		 CC(C)(C)c1ccc(cc1)S(=O)(=O)O; CC(C)(C)c1
    ccc(cc1)[S](O)(=O)=O; O=S(=O)(O)c1ccc(cc
    1)C(C)(C)C    		 4-TERT-BUTYLBENZENESULFONIC ACID
    15549 BBT
    CHEMBL1231240
    DB03622
    ZINC000003580974    		 1 C17 H21 N3 O4 InChI=1S/C17H21N3O4/c21-1
    1-8-12-6-9-20(10-7-12)17(
    13-4-2-1-3-5-13)14(22)18-
    16(24)19-15(17)23/h1-5,12
    ,21H,6-11H2,(H2,18,19,22,
    23,24);
    IPBPOBHSNJFRFT-UHFFFAOYSA-N    		 OCC[C@H]1CCN(CC1)[C@@]2(C(=O)NC(=NC2=O)O
    )c3ccccc3; c1ccc(cc1)C2(C(=O)NC(=NC2=O)O
    )N3CCC(CC3)CCO; c1ccc(cc1)[C@]2(C(=O)NC(
    =NC2=O)O)N3CCC(CC3)CCO; OCC[CH]1CCN(CC1)
    [C]2(C(=O)NC(=NC2=O)O)c3ccccc3; O=C2NC(=
    NC(=O)C2(c1ccccc1)N3CCC(CC3)CCO)O    		 2-HYDROXY-5-[4-(2-HYDROXY-ETHYL)-PIPERIDIN-1-YL]-5-PHENYL-1H-PYRIMIDINE-4,6-DIONE
    15550 BBU
    CHEMBL160949
    ZINC000002041078    		 1 C4 H9 Br InChI=1S/C4H9Br/c1-2-3-4-
    5/h2-4H2,1H3;
    MPPPKRYCTPRNTB-UHFFFAOYSA-N    		 CCCCBr; BrCCCC 1-BROMOBUTANE
    15551 BBV
    CHEMBL217900
    ZINC000003956715    		 3 C15 H21 N O6 InChI=1S/C15H21NO6/c1-9(1
    8)16-12-14(20)13(19)11(7-
    17)22-15(12)21-8-10-5-3-2
    -4-6-10/h2-6,11-15,17,19-
    20H,7-8H2,1H3,(H,16,18)/t
    11-,12-,13-,14-,15+/m1/s1;
    SKOZFDIGKDPQBO-RYPNDVFKSA-N    		 CC(=O)N[CH]1[CH](O)[CH](O)[CH](CO)O[CH]1
    OCc2ccccc2; O=C(NC2C(O)C(O)C(OC2OCc1cccc
    c1)CO)C; CC(=O)NC1C(C(C(OC1OCc2ccccc2)CO
    )O)O; CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O
    [C@@H]1OCc2ccccc2)CO)O)O; CC(=O)N[C@@H]1
    [C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1OCc2c
    cccc2    		 benzyl 2-acetamido-2-deoxy-alpha-D-glucopyranoside;
    benzyl 2-(acetylamino)-2-deoxy-alpha-D-glucopyranoside;
    benzyl 2-acetamido-2-deoxy-alpha-D-glucoside;
    benzyl 2-acetamido-2-deoxy-D-glucoside;
    benzyl 2-acetamido-2-deoxy-glucoside
    15552 BBW 3 C9 H9 N3 InChI=1S/C9H9N3/c1-6-2-3-
    7-8(4-6)11-5-12-9(7)10/h2
    -5H,1H3,(H2,10,11,12);
    PTMKZYCUJHQJBN-UHFFFAOYSA-N    		 Cc1ccc2c(c1)ncnc2N; Cc1ccc2c(N)ncnc2c1 7-methylquinazolin-4-amine
    15553 BBX
    CHEMBL156378    		 0 C2 H5 Br InChI=1S/C2H5Br/c1-2-3/h2
    H2,1H3;
    RDHPKYGYEGBMSE-UHFFFAOYSA-N    		 BrCC; CCBr 1-BROMOETHANE
    15554 BBY
    ZINC000064746424    		 4 C11 H10 Br N3 O2 InChI=1S/C11H10BrN3O2/c1-
    15-8(4-10(13)14-15)6-2-7(
    12)11-9(3-6)16-5-17-11/h2
    -4H,5H2,1H3,(H2,13,14);
    OZBMCGHXSVNTHG-UHFFFAOYSA-N    		 Cn1nc(N)cc1c2cc(Br)c3OCOc3c2; Cn1c(cc(n1
    )N)c2cc3c(c(c2)Br)OCO3; Brc1cc(cc2OCOc12
    )c3cc(nn3C)N    		 5-(7-bromo-1,3-benzodioxol-5-yl)-1-methyl-1H-pyrazol-3-amine
    15555 BBZ
    DB04011
    ZINC000002047210    		 0 C27 H29 N7 InChI=1S/C27H29N7/c1-32(2
    )20-7-4-18(5-8-20)26-28-2
    2-10-6-19(16-24(22)30-26)
    27-29-23-11-9-21(17-25(23
    )31-27)34-14-12-33(3)13-1
    5-34/h4-11,16-17H,12-15H2
    ,1-3H3,(H,28,30)(H,29,31);
    VMCOQLKKSNQANE-UHFFFAOYSA-N    		 CN1CCN(CC1)c2ccc3c(c2)nc([nH]3)c4ccc5c(c
    4)nc([nH]5)c6ccc(cc6)N(C)C; n2c(c1ccc(N(
    C)C)cc1)nc3ccc(cc23)c5nc4cc(ccc4n5)N6CCN
    (C)CC6; CN1CCN(CC1)c2ccc3[nH]c(nc3c2)c4c
    cc5[nH]c(nc5c4)c6ccc(cc6)N(C)C    		 2'-(4-DIMETHYLAMINOPHENYL)-5-(4-METHYL-1-PIPERAZINYL)-2,5'-BI-BENZIMIDAZOLE
    15556 BC
    ZINC000058639136    		 0 C22 H18 O3 InChI=1S/C22H18O3/c23-19-
    11-18-17(21(24)22(19)25)1
    0-9-16-14-7-2-1-5-12(14)1
    3-6-3-4-8-15(13)20(16)18/
    h1-10,19,21-25H,11H2/t19-
    ,21-,22-/m0/s1;
    GSKJTEFMUWIEJJ-BVSLBCMMSA-N    		 c1ccc2c(c1)c3ccccc3c4c2ccc5c4C[C@@H]([C@
    @H]([C@H]5O)O)O; O[CH]1Cc2c(ccc3c4ccccc4
    c5ccccc5c23)[CH](O)[CH]1O; O[C@H]1Cc2c(c
    cc3c4ccccc4c5ccccc5c23)[C@H](O)[C@H]1O;
    c1ccc2c(c1)c3ccccc3c4c2ccc5c4CC(C(C5O)O)
    O; OC5c1c(c3c(cc1)c2ccccc2c4ccccc34)CC(O
    )C5O    		 BENZO[G]CHRYSENE
    15557 BC0 1 C20 H19 Cl N4 S2 InChI=1S/C20H19ClN4S2/c1-
    3-9-22-18-17-15-8-10-25(2
    )11-16(15)27-19(17)24-20(
    23-18)26-12-13-4-6-14(21)
    7-5-13/h3-8,10H,1,9,11-12
    H2,2H3,(H,22,23,24);
    BXZWDXRSYVMRMU-UHFFFAOYSA-N    		 CN1Cc2c(c3c(nc(nc3s2)SCc4ccc(cc4)Cl)NCC=
    C)C=C1; N4(C=Cc3c1c(nc(nc1NC\C=C)SCc2ccc
    (cc2)Cl)sc3C4)C; CN1Cc2sc3nc(SCc4ccc(Cl)
    cc4)nc(NCC=C)c3c2C=C1    		 2-{[(4-chlorophenyl)methyl]sulfanyl}-7-methyl-N-(prop-2-en-1-yl)-7,8-dihydropyrido[4',3':4,5]thieno[2,3-d]pyrimidin-4-amine
    15558 BC1
    DB07441
    ZINC000002047786    		 2 C19 H17 N3 O3 InChI=1S/C19H17N3O3/c1-22
    -15-8-4-2-6-13(15)19(12-2
    0,14-7-3-5-9-16(14)22)18(
    25)21-11-10-17(23)24/h2-9
    H,10-11H2,1H3,(H,21,25)(H
    ,23,24);
    FRBAOMHMZCGBOJ-UHFFFAOYSA-N    		 CN1c2ccccc2C(c3c1cccc3)(C#N)C(=O)NCCC(=O
    )O; O=C(O)CCNC(=O)C3(C#N)c1c(cccc1)N(c2c
    3cccc2)C; CN1c2ccccc2C(C#N)(C(=O)NCCC(O)
    =O)c3ccccc13    		 3-{[(9-CYANO-9,10-DIHYDRO-10-METHYLACRIDIN-9-YL)CARBONYL]AMINO}PROPANOIC ACID
    15559 BC2 3 C30 H42 N2 O8 InChI=1S/C30H42N2O8/c1-16
    -10-9-11-17(2)29(35)32-23
    -15-21(33)14-22(25(23)34)
    27(38-7)20(5)13-24(37-6)2
    8(39-8)19(4)12-18(3)26(16
    )40-30(31)36/h9-12,14-16,
    19-20,24,26-28H,13H2,1-8H
    3,(H2,31,36)(H,32,35)/b10
    -9?,17-11+,18-12+/t16-,19
    -,20-,24-,26+,27+,28+/m0/
    s1;
    PLTGBUPHJAKFMA-CISVGLRTSA-N    		 CC1CC(C(C(C=C(C(C(C=CC=C(C(=O)NC2=CC(=O)
    C=C(C1OC)C2=O)C)C)OC(=O)N)C)C)OC)OC; CO[
    CH]1C[CH](C)[CH](OC)C2=CC(=O)C=C(NC(=O)C
    (=CC=C[CH](C)[CH](OC(N)=O)C(=C[CH](C)[CH
    ]1OC)C)C)C2=O; CO[C@H]1C[C@H](C)[C@@H](O
    C)C2=CC(=O)C=C(NC(=O)\C(=C\C=C/[C@H](C)[
    C@@H](OC(N)=O)C(=C/[C@H](C)[C@H]1OC)/C)C
    )C2=O; C[C@H]1C[C@@H]([C@@H]([C@H](\C=C(
    \[C@@H]([C@H](C=CC=C(C(=O)NC2=CC(=O)C=C(
    [C@@H]1OC)C2=O)C)C)OC(=O)N)/C)C)OC)OC; O
    =C1C=C2C(=O)C(=C1)NC(=O)C(=CC=CC(C(OC(=O
    )N)C(=CC(C)C(OC)C(OC)CC(C)C2OC)C)C)C    		 MACBECIN
    15560 BC3
    CHEMBL311300
    DB02568
    ZINC000005420970    		 3 C12 H11 N5 O InChI=1S/C12H11N5O/c13-12
    -16-9-8(4-7-2-1-3-14-5-7)
    6-15-10(9)11(18)17-12/h1-
    3,5-6,15H,4H2,(H3,13,16,1
    7,18);
    DOHVAKFYAHLCJP-UHFFFAOYSA-N    		 c1cc(cnc1)Cc2c[nH]c3c2N=C(NC3=O)N; NC1=N
    c2c(Cc3cccnc3)c[nH]c2C(=O)N1; O=C1c2c(N=
    C(N1)N)c(cn2)Cc3cccnc3    		 2-amino-7-(pyridin-3-ylmethyl)-3,5-dihydro-4H-pyrrolo[3,2-d]pyrimidin-4-one;
    peldesine,BCX-34
    15561 BC4
    CHEMBL2063403
    ZINC000084707038    		 1 C11 H16 N2 O S InChI=1S/C11H16N2OS/c1-2-
    3-4-5-6-9-10-8(7-15-9)12-
    11(14)13-10/h1,8-10H,3-7H
    2,(H2,12,13,14)/t8-,9-,10
    -/m0/s1;
    MGFIEEWTLUFGHD-GUBZILKMSA-N    		 C#CCCCC[C@H]1[C@@H]2[C@H](CS1)NC(=O)N2;
    O=C1N[C@H]2CS[C@@H](CCCCC#C)[C@H]2N1; O=
    C1N[CH]2CS[CH](CCCCC#C)[CH]2N1; O=C1NC2C
    (SCC2N1)CCCCC#C; C#CCCCCC1C2C(CS1)NC(=O)
    N2    		 (3aS,4S,6aR)-4-(hex-5-yn-1-yl)tetrahydro-1H-thieno[3,4-d]imidazol-2(3H)-one;
    biotin acetylene
    15562 BC5
    CHEMBL3632831
    ZINC000003888725    		 1 C12 H12 N2 O2 S InChI=1S/C12H12N2O2S/c13-
    11-5-1-9(2-6-11)10-3-7-12
    (8-4-10)17(14,15)16/h1-8H
    ,13H2,(H2,14,15,16);
    OFWFFDCOBHXZME-UHFFFAOYSA-N    		 S(=O)(N)(=O)c1ccc(cc1)c2ccc(cc2)N; Nc1cc
    c(cc1)c2ccc(cc2)[S](N)(=O)=O; c1cc(ccc1c
    2ccc(cc2)S(=O)(=O)N)N    		 4'-aminobiphenyl-4-sulfonamide
    15563 BC6
    CHEMBL493080
    ZINC000033969094    		 4 C28 H42 N2 O6 InChI=1S/C28H42N2O6/c1-16
    -10-21-13-22(15-23(31)14-
    21)30-27(33)18(3)9-7-8-17
    (2)26(36-28(29)34)20(5)12
    -19(4)25(32)24(11-16)35-6
    /h9,12-17,19,24-26,31-32H
    ,7-8,10-11H2,1-6H3,(H2,29
    ,34)(H,30,33)/b18-9+,20-1
    2+/t16-,17+,19+,24+,25-,2
    6-/m1/s1;
    RMHMHRXSAMJROO-HZZPTFRUSA-N    		 CO[C@H]1C[C@H](C)Cc2cc(O)cc(NC(=O)\C(=C\
    CC[C@H](C)[C@@H](OC(N)=O)C(=C/[C@H](C)[C
    @H]1O)/C)C)c2; CO[CH]1C[CH](C)Cc2cc(O)cc
    (NC(=O)C(=CCC[CH](C)[CH](OC(N)=O)C(=C[CH
    ](C)[CH]1O)C)C)c2; O=C(OC2C(=CC(C)C(O)C(
    OC)CC(C)Cc1cc(cc(O)c1)NC(=O)C(=CCCC2C)C)
    C)N; C[C@H]1CC\C=C(\C(=O)Nc2cc(cc(c2)O)C
    [C@H](C[C@@H]([C@@H]([C@H](\C=C(\[C@@H]1
    OC(=O)N)/C)C)O)OC)C)/C; CC1CCC=C(C(=O)Nc
    2cc(cc(c2)O)CC(CC(C(C(C=C(C1OC(=O)N)C)C)
    O)OC)C)C    		 (4E,8S,9R,10E,12S,13R,14S,16R)-13,20-dihydroxy-14-methoxy-4,8,10,12,16-pentamethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(22),4,10,18,20-pentaen-9-yl carbamate
    15564 BC7
    ZINC000049793862    		 2 C32 H44 F3 N5 O4 S InChI=1S/C32H44F3N5O4S/c1
    -21(41)39-15-10-27-25(19-
    39)30(36-40(27)18-24(42)1
    7-37-13-8-23(9-14-37)31(2
    ,3)44)22-6-7-26(32(33,34)
    35)28(16-22)45-20-29(43)3
    8-11-4-5-12-38/h6-7,16,23
    -24,42,44H,4-5,8-15,17-20
    H2,1-3H3/t24-/m1/s1;
    QMRXULKWYQUBRF-XMMPIXPASA-N    		 CC(=O)N1CCc2n(C[C@H](O)CN3CCC(CC3)C(C)(C
    )O)nc(c4ccc(c(SCC(=O)N5CCCC5)c4)C(F)(F)F
    )c2C1; CC(=O)N1CCc2c(c(nn2C[C@@H](CN3CCC
    (CC3)C(C)(C)O)O)c4ccc(c(c4)SCC(=O)N5CCCC
    5)C(F)(F)F)C1; CC(=O)N1CCc2n(C[CH](O)CN3
    CCC(CC3)C(C)(C)O)nc(c4ccc(c(SCC(=O)N5CCC
    C5)c4)C(F)(F)F)c2C1; CC(=O)N1CCc2c(c(nn2
    CC(CN3CCC(CC3)C(C)(C)O)O)c4ccc(c(c4)SCC(
    =O)N5CCCC5)C(F)(F)F)C1    		 2-[5-[5-ethanoyl-1-[(2~{R})-2-oxidanyl-3-[4-(2-oxidanylpropan-2-yl)piperidin-1-yl]propyl]-6,7-dihydro-4~{H}-pyrazolo[4,3-c]pyridin-3-yl]-2-(trifluoromethyl)phenyl]sulfanyl-1-pyrrolidin-1-yl-ethanone
    15565 BC8 1 C11 H15 N O10 InChI=1S/C11H15NO10/c13-6
    (14)2-1-5(9(19)20)12-10(2
    1)11(22,3-7(15)16)4-8(17)
    18/h5,22H,1-4H2,(H,12,21)
    (H,13,14)(H,15,16)(H,17,1
    8)(H,19,20)/t5-/m0/s1;
    GAQNUGISBQJMKO-YFKPBYRVSA-N    		 C(CC(=O)O)C(C(=O)O)NC(=O)C(CC(=O)O)(CC(=
    O)O)O; OC(=O)CC[CH](NC(=O)C(O)(CC(O)=O)C
    C(O)=O)C(O)=O; OC(=O)CC[C@H](NC(=O)C(O)(
    CC(O)=O)CC(O)=O)C(O)=O; OC(=O)CC(O)(CC(O
    )=O)C(=O)NC(C(=O)O)CCC(O)=O; C(CC(=O)O)[
    C@@H](C(=O)O)NC(=O)C(CC(=O)O)(CC(=O)O)O    		 beta-citryl-L-glutamic acid
    15566 BC9
    ZINC000263620644    		 4 C27 H43 N O6 InChI=1S/C27H43NO6/c1-16-
    11-17(2)13-19(4)26(31)20(
    15-28)7-5-6-8-24(21-9-10-
    22(21)27(32)33)34-25(30)1
    4-23(29)18(3)12-16/h7,16-
    19,21-24,26,29,31H,5-6,8-
    14H2,1-4H3,(H,32,33)/b20-
    7+/t16-,17+,18-,19-,21+,2
    2+,23-,24-,26+/m0/s1;
    KHMHNBNVTBTHJD-IIZLMIOOSA-N    		 CC1CC(CC(C(C(=CCCCC(OC(=O)CC(C(C1)C)O)C2
    CCC2C(=O)O)C#N)O)C)C; C[C@H]1C[C@@H](C)C
    [C@H](C)[C@@H](O)C(=C/CCC[C@H](OC(=O)C[C
    @H](O)[C@@H](C)C1)[C@@H]2CC[C@H]2C(O)=O)
    /C#N; C[C@H]1C[C@H](C[C@@H]([C@H](/C(=C/
    CCC[C@H](OC(=O)C[C@@H]([C@H](C1)C)O)[C@@
    H]2CC[C@H]2C(=O)O)/C#N)O)C)C; O=C(O)C1CC
    C1C2OC(=O)CC(O)C(C)CC(C)CC(C)CC(C(O)C(C#
    N)=CCCC2)C; C[CH]1C[CH](C)C[CH](C)[CH](O
    )C(=CCCC[CH](OC(=O)C[CH](O)[CH](C)C1)[CH
    ]2CC[CH]2C(O)=O)C#N    		 (1R,2R)-2-[(2S,6E,8R,9S,11R,13S,15S,16S)-7-cyano-8,16-dihydroxy-9,11,13,15-tetramethyl-18-oxooxacyclooctadec-6-en-2-yl]cyclobutanecarboxylic acid
    15567 BCA
    DB01652
    ZINC000096006026    		 12 C28 H40 N7 O18 P3 S InChI=1S/C28H40N7O18P3S/c
    1-28(2,22(39)25(40)31-8-7
    -18(37)30-9-10-57-27(41)1
    5-3-5-16(36)6-4-15)12-50-
    56(47,48)53-55(45,46)49-1
    1-17-21(52-54(42,43)44)20
    (38)26(51-17)35-14-34-19-
    23(29)32-13-33-24(19)35/h
    3-6,13-14,17,20-22,26,36,
    38-39H,7-12H2,1-2H3,(H,30
    ,37)(H,31,40)(H,45,46)(H,
    47,48)(H2,29,32,33)(H2,42
    ,43,44)/t17-,20-,21-,22+,
    26-/m1/s1;
    LTVXPVBFJBTNIJ-TYHXJLICSA-N    		 CC(C)(CO[P](O)(=O)O[P](O)(=O)OC[CH]1O[CH
    ]([CH](O)[CH]1O[P](O)(O)=O)n2cnc3c(N)ncn
    c23)[CH](O)C(=O)NCCC(=O)NCCSC(=O)c4ccc(O
    )cc4; O=C(SCCNC(=O)CCNC(=O)C(O)C(C)(C)CO
    P(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N
    )C(O)C3OP(=O)(O)O)c4ccc(O)cc4; CC(C)(CO[
    P@](=O)(O)O[P@@](=O)(O)OC[C@@H]1[C@H]([C
    @H]([C@@H](O1)n2cnc3c2ncnc3N)O)OP(=O)(O)
    O)[C@H](C(=O)NCCC(=O)NCCSC(=O)c4ccc(cc4)
    O)O; 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)N
    CCSC(=O)c4ccc(O)cc4; CC(C)(COP(=O)(O)OP(
    =O)(O)OCC1C(C(C(O1)n2cnc3c2ncnc3N)O)OP(=
    O)(O)O)C(C(=O)NCCC(=O)NCCSC(=O)c4ccc(cc4
    )O)O    		 4-HYDROXYBENZOYL COENZYME A
    15568 BCB 357 C55 H72 Mg N4 O6 InChI=1S/C55H73N4O6.Mg/c1
    -13-39-34(7)41-29-46-48(3
    8(11)60)36(9)43(57-46)27-
    42-35(8)40(52(58-42)50-51
    (55(63)64-12)54(62)49-37(
    10)44(59-53(49)50)28-45(3
    9)56-41)23-24-47(61)65-26
    -25-33(6)22-16-21-32(5)20
    -15-19-31(4)18-14-17-30(2
    )3;/h13,25,27-32,34-35,40
    ,51H,14-24,26H2,1-12H3,(H
    -,56,57,58,59,60,62);/q-1
    ;+4/p-1/b33-25+,39-13+;/t
    31-,32-,34-,35+,40+,51-;/
    m1./s1;
    QNWPCDKNPGOYNP-DSENBSCCSA-M    		 COC(=O)[C@H]1C(=O)C2=C(C)C3=CC4=[N@+]5C(
    =Cc6n7c(C=C8[C@@H](C)[C@H](CCC(=O)OC\C=C
    (/C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)C9=[N
    @@+]8[Mg]57[N@]3C2=C19)c(C)c6C(C)=O)[C@H
    ](C)\C4=C/C; CC=C1c2cc3c(c4c5n3[Mg]67[n+
    ]2c(cc8n6c(cc9[n+]7c(c5C(C4=O)C(=O)OC)C(
    C9C)CCC(=O)OCC=C(C)CCCC(C)CCCC(C)CCCC(C)
    C)c(c8C(=O)C)C)C1C)C; C/C=C\1/c2cc3c(c4c
    5n3[Mg]67[n+]2c(cc8n6c(cc9[n+]7c(c5[C@H]
    (C4=O)C(=O)OC)[C@H]([C@@H]9C)CCC(=O)OC/C
    =C(\C)/CCC[C@H](C)CCC[C@H](C)CCCC(C)C)c(
    c8C(=O)C)C)C1C)C; COC(=O)[CH]1C(=O)C2=C(
    C)C3=CC4=[N+]5C(=Cc6n7c(C=C8[CH](C)[CH](
    CCC(=O)OCC=C(C)CCC[CH](C)CCC[CH](C)CCCC(
    C)C)C9=[N+]8[Mg]57[N]3C2=C19)c(C)c6C(C)=
    O)[CH](C)C4=CC    		 BACTERIOCHLOROPHYLL B
    15569 BCC 0 C16 H20 N2 O3 InChI=1S/C16H20N2O3/c17-1
    6(10-11-4-2-1-3-5-11)9-8-
    12-6-7-13(14(19)20)18(12)
    15(16)21/h1-5,12-13H,6-10
    ,17H2,(H,19,20)/t12-,13+,
    16+/m1/s1;
    CPHJQEQVQOMCAQ-WWGRRREGSA-N    		 N[C]1(CC[CH]2CC[CH](N2C1=O)C(O)=O)Cc3ccc
    cc3; O=C(O)C2N1C(=O)C(N)(CCC1CC2)Cc3cccc
    c3; c1ccc(cc1)CC2(CCC3CCC(N3C2=O)C(=O)O)
    N; c1ccc(cc1)C[C@]2(CC[C@H]3CC[C@H](N3C2
    =O)C(=O)O)N; N[C@@]1(CC[C@H]2CC[C@H](N2C
    1=O)C(O)=O)Cc3ccccc3    		 (3S,6S,8aR)-6-amino-6-benzyl-5-oxooctahydroindolizine-3-carboxylic acid
    15570 BCD 0 C42 H70 O35 InChI=1S/C42H70O35/c43-1-
    8-29-15(50)22(57)36(64-8)
    72-30-9(2-44)66-38(24(59)
    17(30)52)74-32-11(4-46)68
    -40(26(61)19(32)54)76-34-
    13(6-48)70-42(28(63)21(34
    )56)77-35-14(7-49)69-41(2
    7(62)20(35)55)75-33-12(5-
    47)67-39(25(60)18(33)53)7
    3-31-10(3-45)65-37(71-29)
    23(58)16(31)51/h8-63H,1-7
    H2/t8-,9-,10-,11-,12-,13-
    ,14-,15-,16-,17-,18-,19-,
    20-,21-,22-,23-,24-,25-,2
    6-,27-,28-,29-,30-,31-,32
    -,33-,34-,35-,36-,37-,38-
    ,39-,40-,41-,42-/m1/s1;
    WHGYBXFWUBPSRW-FOUAGVGXSA-N    		 C([C@@H]1[C@@H]2[C@@H]([C@H]([C@H](O1)O[
    C@@H]3[C@H](O[C@@H]([C@@H]([C@H]3O)O)O[C
    @@H]4[C@H](O[C@@H]([C@@H]([C@H]4O)O)O[C@
    @H]5[C@H](O[C@@H]([C@@H]([C@H]5O)O)O[C@@
    H]6[C@H](O[C@@H]([C@@H]([C@H]6O)O)O[C@@H
    ]7[C@H](O[C@@H]([C@@H]([C@H]7O)O)O[C@@H]
    8[C@H](O[C@H](O2)[C@@H]([C@H]8O)O)CO)CO)
    CO)CO)CO)CO)O)O)O; OC[CH]1O[CH]2O[CH]3[C
    H](O)[CH](O)[CH](O[CH]3CO)O[CH]4[CH](O)[
    CH](O)[CH](O[CH]4CO)O[CH]5[CH](O)[CH](O)
    [CH](O[CH]5CO)O[CH]6[CH](O)[CH](O)[CH](O
    [CH]6CO)O[CH]7[CH](O)[CH](O)[CH](O[CH]7C
    O)O[CH]8[CH](O)[CH](O)[CH](O[CH]8CO)O[CH
    ]1[CH](O)[CH]2O; OC[C@H]1O[C@@H]2O[C@H]3
    [C@H](O)[C@@H](O)[C@H](O[C@@H]3CO)O[C@H]
    4[C@H](O)[C@@H](O)[C@H](O[C@@H]4CO)O[C@H
    ]5[C@H](O)[C@@H](O)[C@H](O[C@@H]5CO)O[C@
    H]6[C@H](O)[C@@H](O)[C@H](O[C@@H]6CO)O[C
    @H]7[C@H](O)[C@@H](O)[C@H](O[C@@H]7CO)O[
    C@H]8[C@H](O)[C@@H](O)[C@H](O[C@@H]8CO)O
    [C@H]1[C@H](O)[C@H]2O; O1C8C(O)C(O)C(OC7
    C(O)C(O)C(OC6C(O)C(O)C(OC5C(O)C(O)C(OC4C
    (O)C(O)C(OC3C(O)C(O)C(OC2C(OC1C(O)C2O)CO
    )OC3CO)OC4CO)OC5CO)OC6CO)OC7CO)OC8CO; C(
    C1C2C(C(C(O1)OC3C(OC(C(C3O)O)OC4C(OC(C(C
    4O)O)OC5C(OC(C(C5O)O)OC6C(OC(C(C6O)O)OC7
    C(OC(C(C7O)O)OC8C(OC(O2)C(C8O)O)CO)CO)CO
    )CO)CO)CO)O)O)O    		 BETA-CYCLODEXTRIN;
    CYCLO-HEPTA-AMYLOSE
    15571 BCE
    CHEMBL519160
    DB07443
    ZINC000100035523    		 1 C17 H14 N2 O2 InChI=1S/C17H14N2O2/c1-12
    (20)16(11-18)17(21)19-15-
    9-7-14(8-10-15)13-5-3-2-4
    -6-13/h2-10,20H,1H3,(H,19
    ,21)/b16-12-;
    MUVPBAIVOHJDOC-VBKFSLOCSA-N    		 CC(=C(C#N)C(=O)Nc1ccc(cc1)c2ccccc2)O; N#
    C\C(=C(\O)C)C(=O)Nc2ccc(c1ccccc1)cc2; CC
    (O)=C(C#N)C(=O)Nc1ccc(cc1)c2ccccc2; C/C(
    =C(\C#N)/C(=O)Nc1ccc(cc1)c2ccccc2)/O; C/
    C(O)=C(C#N)/C(=O)Nc1ccc(cc1)c2ccccc2    		 (2Z)-N-biphenyl-4-yl-2-cyano-3-hydroxybut-2-enamide
    15572 BCF
    ZINC000001627043    		 1 C6 Cl F5 InChI=1S/C6ClF5/c7-1-2(8)
    4(10)6(12)5(11)3(1)9;
    KGCDGLXSBHJAHZ-UHFFFAOYSA-N    		 c1(c(c(c(c(c1F)F)Cl)F)F)F; Fc1c(F)c(F)c(
    F)c(Cl)c1F; Fc1c(F)c(F)c(Cl)c(F)c1F    		 1-chloro-2,3,4,5,6-pentafluorobenzene
    15573 BCG
    CHEMBL1231248
    DB01515
    ZINC000002572652    		 18 C16 H19 N O4 InChI=1S/C16H19NO4/c1-17-
    11-7-8-12(17)14(15(18)19)
    13(9-11)21-16(20)10-5-3-2
    -4-6-10/h2-6,11-14H,7-9H2
    ,1H3,(H,18,19)/t11-,12+,1
    3-,14+/m0/s1;
    GVGYEFKIHJTNQZ-RFQIPJPRSA-N    		 CN1[C@H]2CC[C@@H]1[C@H]([C@H](C2)OC(=O)c
    3ccccc3)C(O)=O; O=C(O)C3C1N(C)C(CC1)CC3O
    C(=O)c2ccccc2; C[N@]1[C@H]2CC[C@@H]1[C@H
    ]([C@H](C2)OC(=O)c3ccccc3)C(=O)O; CN1C2C
    CC1C(C(C2)OC(=O)c3ccccc3)C(=O)O; CN1[CH]
    2CC[CH]1[CH]([CH](C2)OC(=O)c3ccccc3)C(O)
    =O    		 3-(BENZOYLOXY)-8-METHYL-8-AZABICYCLO[3.2.1]OCTANE-2-CARBOXYLIC ACID;
    BENZOYLECGONINE
    15574 BCH
    CHEMBL139908
    DB04250
    ZINC000001592591    		 2 C9 H20 N O S InChI=1S/C9H20NOS/c1-5-6-
    9(11)12-8-7-10(2,3)4/h5-8
    H2,1-4H3/q+1;
    AWBGQVBMGBZGLS-UHFFFAOYSA-N    		 O=C(SCC[N+](C)(C)C)CCC; CCCC(=O)SCC[N+](
    C)(C)C    		 2-(BUTYRYLSULFANYL)-N,N,N-TRIMETHYLETHANAMINIUM;
    BUTYRYLTHIOCHOLINE
    15575 BCJ 2 C34 H49 F3 N6 O5 S2 InChI=1S/C34H49F3N6O5S2/c
    1-23-5-10-39(11-6-23)15-1
    6-49-31-17-24(3-4-29(31)3
    4(35,36)37)33-28-22-41(50
    (2,47)48)14-9-30(28)43(38
    -33)21-27(45)19-40-12-7-2
    5(8-13-40)42-20-26(44)18-
    32(42)46/h3-4,17,23,25-27
    ,44-45H,5-16,18-22H2,1-2H
    3/t26-,27-/m0/s1;
    CKJQVJQFVFWPOY-SVBPBHIXSA-N    		 CC1CCN(CC1)CCSc2cc(ccc2C(F)(F)F)c3c4c(n(
    n3)C[C@H](CN5CCC(CC5)N6C[C@H](CC6=O)O)O)
    CCN(C4)S(=O)(=O)C; C[C@@H]1CCN(CCSc2cc(c
    cc2C(F)(F)F)c3nn(C[C@@H](O)CN4CC[C@H](CC
    4)N5C[C@@H](O)CC5=O)c6CCN(Cc36)[S](C)(=O
    )=O)CC1; CC1CCN(CC1)CCSc2cc(ccc2C(F)(F)F
    )c3c4c(n(n3)CC(CN5CCC(CC5)N6CC(CC6=O)O)O
    )CCN(C4)S(=O)(=O)C; C[CH]1CCN(CCSc2cc(cc
    c2C(F)(F)F)c3nn(C[CH](O)CN4CC[CH](CC4)N5
    C[CH](O)CC5=O)c6CCN(Cc36)[S](C)(=O)=O)CC
    1
    15576 BCK
    ZINC000000159059    		 1 C11 H12 N2 O InChI=1S/C11H12N2O/c1-13-
    11(10(8-14)7-12-13)9-5-3-
    2-4-6-9/h2-7,14H,8H2,1H3;
    ZVGZXURABHDVPS-UHFFFAOYSA-N    		 OCc2c(c1ccccc1)n(nc2)C; Cn1c(c(cn1)CO)c2
    ccccc2; Cn1ncc(CO)c1c2ccccc2    		 (1-methyl-5-phenyl-1H-pyrazol-4-yl)methanol
    15577 BCL
    DB01853    		 7118 C55 H74 Mg N4 O6 InChI=1S/C55H75N4O6.Mg/c1
    -13-39-34(7)41-29-46-48(3
    8(11)60)36(9)43(57-46)27-
    42-35(8)40(52(58-42)50-51
    (55(63)64-12)54(62)49-37(
    10)44(59-53(49)50)28-45(3
    9)56-41)23-24-47(61)65-26
    -25-33(6)22-16-21-32(5)20
    -15-19-31(4)18-14-17-30(2
    )3;/h25,27-32,34-35,39-40
    ,51H,13-24,26H2,1-12H3,(H
    -,56,57,58,59,60,62);/q-1
    ;+2/p-1/b33-25+;/t31-,32-
    ,34-,35+,39-,40+,51-;/m1.
    /s1;
    DSJXIQQMORJERS-AGGZHOMASA-M    		 CC[C@@H]1[C@H](C2=CC3=C(C(=C4[N-]3[Mg+2]
    56[N]2=C1C=C7[N-]5C8=C([C@H](C(=O)C8=C7C
    )C(=O)OC)C9=[N]6C(=C4)[C@H]([C@@H]9CCC(=
    O)OC/C=C(\C)/CCC[C@H](C)CCC[C@H](C)CCCC(
    C)C)C)C)C(=O)C)C; [Mg++].CC[CH]1[CH](C)C
    2=Cc3[n-]c(C=C4N=C([CH](CCC(=O)OCC=C(C)C
    CC[CH](C)CCC[CH](C)CCCC(C)C)[CH]4C)C5=C6
    [N-]C(=CC1=N2)C(=C6C(=O)[CH]5C(=O)OC)C)c
    (C)c3C(C)=O; [Mg++].CC[C@@H]1[C@@H](C)C2
    =Cc3[n-]c(C=C4N=C([C@@H](CCC(=O)OC\C=C(/
    C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)[C@@H]4
    C)C5=C6[N-]C(=CC1=N2)C(=C6C(=O)[C@@H]5C(
    =O)OC)C)c(C)c3C(C)=O; CCC1C(C2=CC3=C(C(=
    C4[N-]3[Mg+2]56[N]2=C1C=C7[N-]5C8=C(C(C(
    =O)C8=C7C)C(=O)OC)C9=[N]6C(=C4)C(C9CCC(=
    O)OCC=C(C)CCCC(C)CCCC(C)CCCC(C)C)C)C)C(=
    O)C)C    		 BACTERIOCHLOROPHYLL A
    15578 BCM
    CHEMBL1231250
    ZINC000001481737    		 6 C12 H18 N2 O7 InChI=1S/C12H18N2O7/c1-6-
    3-4-21-12(7(16)10(2,19)5-
    15)9(18)13-11(6,20)8(17)1
    4-12/h7,15-16,19-20H,1,3-
    5H2,2H3,(H,13,18)(H,14,17
    )/t7-,10-,11+,12-/m0/s1;
    WOUDXEYYJPOSNE-VKZDFBPFSA-N    		 O=C2NC1(OCCC(=C)\C2(O)NC1=O)C(O)C(O)(C)C
    O; C[C@](O)(CO)[C@H](O)[C@@]12NC(=O)[C@@
    ](O)(NC1=O)C(=C)CCO2; C[C@](CO)([C@@H]([
    C@@]12C(=O)N[C@@](C(=C)CCO1)(C(=O)N2)O)O
    )O; C[C](O)(CO)[CH](O)[C]12NC(=O)[C](O)(
    NC1=O)C(=C)CCO2; CC(CO)(C(C12C(=O)NC(C(=
    C)CCO1)(C(=O)N2)O)O)O    		 BICYCLOMYCIN
    15579 BCN
    DB03709
    ZINC000001683490    		 7 C6 H13 N O4 InChI=1S/C6H13NO4/c8-3-1-
    7(2-4-9)5-6(10)11/h8-9H,1
    -5H2,(H,10,11);
    FSVCELGFZIQNCK-UHFFFAOYSA-N    		 C(CO)N(CCO)CC(=O)O; OCCN(CCO)CC(O)=O; O=
    C(O)CN(CCO)CCO    		 BICINE
    15580 BCO
    ZINC000008551126    		 24 C25 H42 N7 O17 P3 S InChI=1S/C25H42N7O17P3S/c
    1-4-5-16(34)53-9-8-27-15(
    33)6-7-28-23(37)20(36)25(
    2,3)11-46-52(43,44)49-51(
    41,42)45-10-14-19(48-50(3
    8,39)40)18(35)24(47-14)32
    -13-31-17-21(26)29-12-30-
    22(17)32/h12-14,18-20,24,
    35-36H,4-11H2,1-3H3,(H,27
    ,33)(H,28,37)(H,41,42)(H,
    43,44)(H2,26,29,30)(H2,38
    ,39,40)/t14-,18-,19-,20+,
    24-/m1/s1;
    CRFNGMNYKDXRTN-CITAKDKDSA-N    		 CCCC(=O)SCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O
    )(O)OP(=O)(O)OCC1C(C(C(O1)n2cnc3c2ncnc3N
    )O)OP(=O)(O)O)O; CCCC(=O)SCCNC(=O)CCNC(=
    O)[CH](O)C(C)(C)CO[P](O)(=O)O[P](O)(=O)O
    C[CH]1O[CH]([CH](O)[CH]1O[P](O)(O)=O)n2c
    nc3c(N)ncnc23; CCCC(=O)SCCNC(=O)CCNC(=O)
    [C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H
    ]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O
    )OP(=O)(O)O)O; CCCC(=O)SCCNC(=O)CCNC(=O)
    [C@H](O)C(C)(C)CO[P](O)(=O)O[P](O)(=O)OC
    [C@H]1O[C@H]([C@H](O)[C@@H]1O[P](O)(O)=O
    )n2cnc3c(N)ncnc23; O=P(O)(O)OC1C(OC(C1O)
    n2cnc3c2ncnc3N)COP(OP(=O)(O)OCC(C)(C(O)C
    (=O)NCCC(=O)NCCSC(=O)CCC)C)(O)=O    		 Butyryl Coenzyme A;
    S-{(3S,5S,9R)-1-[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydrofuran-2-yl]-3,5,9-trihydroxy-8,8-dimethyl-3,5-dioxido-10,14-dioxo-2,4,6-trioxa-11,15-diaza-3lambda~5~,5lambda~5~-diphosphaheptadecan-17-yl} butanethioate (non-preferred name)
    15581 BCP
    DB01706    		 3 C5 H2 Br Cl N4 InChI=1S/C5H2BrClN4/c6-5-
    10-3(7)2-4(11-5)9-1-8-2/h
    1H,(H,8,9,10,11);
    VLGHYTLGJNPTEN-UHFFFAOYSA-N    		 c1[nH]c2c(n1)nc(nc2Cl)Br; Clc1nc(Br)nc2n
    c[nH]c12; Clc1nc(Br)nc2ncnc12    		 2-BROMO-6-CHLORO-PURINE
    15582 BCQ
    ZINC000024799061    		 1 C31 H42 N4 O8 S2 InChI=1S/C31H42N4O8S2/c1-
    23-28(24(2)43-34-23)21-44
    (38,39)22-29(33-31(37)35-
    16-18-42-19-17-35)30(36)3
    2-26(14-13-25-9-5-3-6-10-
    25)15-20-45(40,41)27-11-7
    -4-8-12-27/h3-12,24,26,29
    ,34H,13-22H2,1-2H3,(H,32,
    36)(H,33,37)/t24-,26-,29-
    /m0/s1;
    KPLOSZKQTFPNFM-MIUCGUHXSA-N    		 CC1C(=C(NO1)C)CS(=O)(=O)CC(C(=O)NC(CCc2c
    cccc2)CCS(=O)(=O)c3ccccc3)NC(=O)N4CCOCC4
    ; O=S(=O)(CC1=C(NOC1C)C)CC(C(=O)NC(CCS(=
    O)(=O)c2ccccc2)CCc3ccccc3)NC(=O)N4CCOCC4
    ; CC1C(=C(NO1)C)CS(=O)(=O)C[C@@H](C(=O)N
    [C@@H](CCc2ccccc2)CCS(=O)(=O)c3ccccc3)NC
    (=O)N4CCOCC4; C[CH]1ONC(=C1C[S](=O)(=O)C
    [CH](NC(=O)N2CCOCC2)C(=O)N[CH](CCc3ccccc
    3)CC[S](=O)(=O)c4ccccc4)C; C[C@@H]1ONC(=
    C1C[S](=O)(=O)C[C@H](NC(=O)N2CCOCC2)C(=O
    )N[C@@H](CCc3ccccc3)CC[S](=O)(=O)c4ccccc
    4)C    		 N-[(1R)-1-[({[(5S)-3,5-DIMETHYL-2,5-DIHYDROISOXAZOL-4-YL]METHYL}SULFONYL)METHYL]-2-OXO-2-({(1S)-3-PHENYL-1-[2-(PHENYLSULFONYL)ETHYL]PROPYL}AMINO)ETHYL]MORPHOLINE-4-CARBOXAMIDE
    15583 BCR
    CHEMBL1293
    DB06755
    ZINC000006845076    		 21 C40 H56 InChI=1S/C40H56/c1-31(19-
    13-21-33(3)25-27-37-35(5)
    23-15-29-39(37,7)8)17-11-
    12-18-32(2)20-14-22-34(4)
    26-28-38-36(6)24-16-30-40
    (38,9)10/h11-14,17-22,25-
    28H,15-16,23-24,29-30H2,1
    -10H3/b12-11+,19-13+,20-1
    4+,27-25+,28-26+,31-17+,3
    2-18+,33-21+,34-22+;
    OENHQHLEOONYIE-JLTXGRSLSA-N    		 C(/C1=C(CCCC1(C)C)C)=C\C(=C\C=C\C(=C\C=C
    \C=C(\C=C\C=C(\C=C\C2=C(C)CCCC2(C)C)C)C)
    C)C; CC1=C(C(CCC1)(C)C)C=CC(=CC=CC(=CC=C
    C=C(C)C=CC=C(C)C=CC2=C(CCCC2(C)C)C)C)C;
    CC1=C(C(CCC1)(C)C)\C=C\C(=C\C=C\C(=C\C=C
    \C=C(/C)\C=C\C=C(/C)\C=C\C2=C(CCCC2(C)C)
    C)\C)\C; CC1=C(C=CC(C)=CC=CC(C)=CC=CC=C(
    C)C=CC=C(C)C=CC2=C(C)CCCC2(C)C)C(C)(C)CC
    C1; CC1=C(\C=C\C(C)=C\C=C\C(C)=C\C=C\C=C
    (C)\C=C\C=C(C)\C=C\C2=C(C)CCCC2(C)C)C(C)
    (C)CCC1    		 BETA-CAROTENE
    15584 BCS
    CHEMBL63130
    DB04531
    ZINC000000404298    		 3 C10 H13 N O2 S InChI=1S/C10H13NO2S/c11-9
    (10(12)13)7-14-6-8-4-2-1-
    3-5-8/h1-5,9H,6-7,11H2,(H
    ,12,13)/t9-/m0/s1;
    GHBAYRBVXCRIHT-VIFPVBQESA-N    		 N[CH](CSCc1ccccc1)C(O)=O; N[C@@H](CSCc1c
    cccc1)C(O)=O; c1ccc(cc1)CSCC(C(=O)O)N; c
    1ccc(cc1)CSC[C@@H](C(=O)O)N; O=C(O)C(N)C
    SCc1ccccc1    		 BENZYLCYSTEINE
    15585 BCT 1042 C H O3 InChI=1S/CH2O3/c2-1(3)4/h
    (H2,2,3,4)/p-1;
    BVKZGUZCCUSVTD-UHFFFAOYSA-M    		 C(=O)(O)[O-]; OC([O-])=O; [O-]C(=O)O BICARBONATE ION
    15586 BCU
    ZINC000004271751    		 2 C10 H12 O2 InChI=1S/C10H12O2/c11-6-8
    -5-9-3-1-2-4-10(9)12-7-8/
    h1-4,8,11H,5-7H2/t8-/m1/s
    1;
    UPDSWAQIQZFOLF-MRVPVSSYSA-N    		 c1ccc2c(c1)C[C@@H](CO2)CO; c1ccc2c(c1)CC
    (CO2)CO; OC[C@@H]1COc2ccccc2C1; OC[CH]1C
    Oc2ccccc2C1; OCC1Cc2c(OC1)cccc2    		 (3R)-3,4-dihydro-2H-chromen-3-ylmethanol;
    (3R)-3,4-dihydro-2H-1-benzopyran-3-ylmethanol
    15587 BCV
    ZINC000016052189    		 1 C14 H23 N3 O6 S InChI=1S/C14H23N3O6S/c15-
    8(13(20)21)2-1-3-10(18)16
    -9(6-24)12(19)17-11(14(22
    )23)7-4-5-7/h7-9,11,24H,1
    -6,15H2,(H,16,18)(H,17,19
    )(H,20,21)(H,22,23)/t8-,9
    -,11+/m0/s1;
    QDTDEZBVMFHOLY-ATZCPNFKSA-N    		 C1CC1[C@H](C(=O)O)NC(=O)[C@H](CS)NC(=O)C
    CC[C@@H](C(=O)O)N; C1CC1C(C(=O)O)NC(=O)C
    (CS)NC(=O)CCCC(C(=O)O)N; N[C@@H](CCCC(=O
    )N[C@@H](CS)C(=O)N[C@H](C1CC1)C(O)=O)C(O
    )=O; N[CH](CCCC(=O)N[CH](CS)C(=O)N[CH](C
    1CC1)C(O)=O)C(O)=O; O=C(O)C(NC(=O)C(NC(=
    O)CCCC(C(=O)O)N)CS)C1CC1    		 D-(L-A-AMINOADIPOYL)-L-CYSTEINYL-D-CYCLOPROPYLGLYCINE
    15588 BCW 0 C26 H45 N O19 InChI=1S/C26H45NO19/c1-6-
    12(31)15(34)18(37)24(40-6
    )44-20-10(5-29)42-23(39)1
    1(27-8(3)30)21(20)45-26-2
    2(17(36)14(33)9(4-28)43-2
    6)46-25-19(38)16(35)13(32
    )7(2)41-25/h6-7,9-26,28-2
    9,31-39H,4-5H2,1-3H3,(H,2
    7,30)/t6-,7-,9+,10+,11+,1
    2+,13+,14-,15+,16+,17-,18
    -,19-,20+,21+,22+,23-,24-
    ,25-,26-/m0/s1;
    OXNGKCPRVRBHPO-RNZSTKBHSA-N    		 C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O[C@
    @H]2[C@H](O[C@@H]([C@@H]([C@H]2O[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)C)O)O)O)NC
    (=O)C)O)CO)O)O)O; C[CH]1O[CH](O[CH]2[CH]
    (O)[CH](O)[CH](CO)O[CH]2O[CH]3[CH](NC(C)
    =O)[CH](O)O[CH](CO)[CH]3O[CH]4O[CH](C)[C
    H](O)[CH](O)[CH]4O)[CH](O)[CH](O)[CH]1O;
    C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H]
    (O)[C@@H](CO)O[C@H]2O[C@@H]3[C@@H](NC(C)
    =O)[C@@H](O)O[C@H](CO)[C@H]3O[C@@H]4O[C@
    @H](C)[C@@H](O)[C@@H](O)[C@@H]4O)[C@@H](
    O)[C@H](O)[C@@H]1O; CC1C(C(C(C(O1)OC2C(O
    C(C(C2OC3C(C(C(C(O3)CO)O)O)OC4C(C(C(C(O4
    )C)O)O)O)NC(=O)C)O)CO)O)O)O    		 6-deoxy-alpha-L-galactopyranosyl-(1->4)-[6-deoxy-alpha-L-galactopyranosyl-(1->2)-beta-D-galactopyranosyl-(1->3)]-2-(ace tylamino)-2-deoxy-alpha-D-glucopyranose
    15589 BCX
    DB02780    		 0 C4 H9 N O2 S InChI=1S/C4H9NO2S/c5-3(2-
    8)1-4(6)7/h3,8H,1-2,5H2,(
    H,6,7)/t3-/m1/s1;
    UGPZHAXXEJECMI-GSVOUGTGSA-N    		 N[CH](CS)CC(O)=O; O=C(O)CC(N)CS; C([C@H]
    (CS)N)C(=O)O; C(C(CS)N)C(=O)O; N[C@@H](C
    S)CC(O)=O    		 (3R)-3-amino-4-sulfanylbutanoic acid
    15590 BCY
    ZINC000033582323    		 0 C9 H15 N3 O2 InChI=1S/C9H15N3O2/c1-9(1
    0)3-5-11-4-2-7(6-13)12(11
    )8(9)14/h6-7H,2-5,10H2,1H
    3/t7-,9-/m0/s1;
    DBXOZYHJFAKQPU-CBAPKCEASA-N    		 O=CC2N1C(=O)C(N)(CCN1CC2)C; CC1(CCN2CCC(
    N2C1=O)C=O)N; C[C@]1(N)CCN2CC[C@@H](C=O)
    N2C1=O; C[C@@]1(CC[N@@]2CC[C@H](N2C1=O)C
    =O)N; C[C]1(N)CCN2CC[CH](C=O)N2C1=O    		 CARBOXYAMINO[4.3.0]BICYCLO1,6-DIAZANONAN-2-ONE
    15591 BCZ
    CHEMBL139367
    DB06614
    ZINC000003981610    		 35 C15 H28 N4 O4 InChI=1S/C15H28N4O4/c1-4-
    8(5-2)12(18-7(3)20)11-10(
    19-15(16)17)6-9(13(11)21)
    14(22)23/h8-13,21H,4-6H2,
    1-3H3,(H,18,20)(H,22,23)(
    H4,16,17,19)/t9-,10+,11+,
    12-,13+/m0/s1;
    XRQDFNLINLXZLB-CKIKVBCHSA-N    		 CCC(CC)[C@@H]([C@H]1[C@@H](C[C@@H]([C@H]
    1O)C(=O)O)NC(=N)N)NC(=O)C; CCC(CC)[C@H](
    NC(C)=O)[C@@H]1[C@H](O)[C@H](C[C@H]1NC(N
    )=N)C(O)=O; CCC(CC)C(C1C(CC(C1O)C(=O)O)N
    C(=N)N)NC(=O)C; O=C(O)C1CC(NC(=[N@H])N)C
    (C(NC(=O)C)C(CC)CC)C1O; CCC(CC)[CH](NC(C
    )=O)[CH]1[CH](O)[CH](C[CH]1NC(N)=N)C(O)=
    O    		 3-(1-ACETYLAMINO-2-ETHYL-BUTYL)-4-GUANIDINO-2-HYDROXY-CYCLOPENTANECARBOXYLIC ACID;
    BCX-1812
    15592 BD0
    ZINC000036966117    		 2 C22 H23 Cl F2 N2 O3 InChI=1S/C22H23ClF2N2O3/c
    23-17-10-16(19(28)11-20(1
    7)29)21(30)27-8-1-2-18(27
    )15-5-3-14(4-6-15)12-26-9
    -7-22(24,25)13-26/h3-6,10
    -11,18,28-29H,1-2,7-9,12-
    13H2/t18-/m1/s1;
    MKPBMJPMGDZEOP-GOSISDBHSA-N    		 c1cc(ccc1CN2CCC(C2)(F)F)C3CCCN3C(=O)c4cc
    (c(cc4O)O)Cl; Oc1cc(O)c(cc1Cl)C(=O)N2CCC
    [C@@H]2c3ccc(CN4CCC(F)(F)C4)cc3; c1cc(cc
    c1CN2CCC(C2)(F)F)[C@H]3CCCN3C(=O)c4cc(c(
    cc4O)O)Cl; Oc1cc(O)c(cc1Cl)C(=O)N2CCC[CH
    ]2c3ccc(CN4CCC(F)(F)C4)cc3    		 [(2~{R})-2-[4-[[3,3-bis(fluoranyl)pyrrolidin-1-yl]methyl]phenyl]pyrrolidin-1-yl]-[5-chloranyl-2,4-bis(oxidanyl)phenyl]methanone;
    1-{4-[(2R)-1-(5-chloro-2,4-dihydroxybenzoyl)pyrrolidin-2-yl]benzyl}-3,3-difluoropyrrolidinium
    15593 BD1
    ZINC000263621153    		 2 C7 H10 O3 InChI=1S/C7H10O3/c8-7-9-5
    -3-1-2-4-6(5)10-7/h1-2,5-
    8H,3-4H2/t5-,6+,7+;
    VYBGCFNFGGLKAA-ZMONIFLSSA-N    		 C1C=CC[C@@H]2[C@H]1OC(O2)O; O[CH]1O[CH]2
    CC=CC[CH]2O1; O[C@@H]1O[C@H]2CC=CC[C@H]2
    O1; C1C=CCC2C1OC(O2)O; O1C2CC=CCC2OC1O    		 3A,4,7,7A-TETRAHYDRO-BENZO [1,3] DIOXOL-2-ONE
    15594 BD2
    DB01940
    ZINC000012501369    		 1 C27 H26 N2 O6 InChI=1S/C27H26N2O6/c30-2
    0-13-11-18(12-14-20)26(33
    )29-22-16-28-15-3-6-24(22
    )35-27(34)19-9-7-17(8-10-
    19)25(32)21-4-1-2-5-23(21
    )31/h1-2,4-5,7-14,22,24,2
    8,30-31H,3,6,15-16H2,(H,2
    9,33)/t22-,24-/m1/s1;
    SQLYTJZXRRDERK-ISKFKSNPSA-N    		 c1ccc(c(c1)C(=O)c2ccc(cc2)C(=O)OC3CCCNCC
    3NC(=O)c4ccc(cc4)O)O; O=C(c1ccccc1O)c2cc
    c(cc2)C(=O)OC4CCCNCC4NC(=O)c3ccc(O)cc3;
    Oc1ccc(cc1)C(=O)N[C@@H]2CNCCC[C@H]2OC(=O
    )c3ccc(cc3)C(=O)c4ccccc4O; Oc1ccc(cc1)C(
    =O)N[CH]2CNCCC[CH]2OC(=O)c3ccc(cc3)C(=O)
    c4ccccc4O    		 3-[(4-HYDROXYBENZOYL)AMINO]AZEPAN-4-YL 4-(2-HYDROXYBENZOYL)BENZOATE;
    BALANOL ANALOG 2
    15595 BD3 4 C23 H28 N8 O3 InChI=1S/C23H28N8O3/c1-23
    (2,3)18-12-17(31(4)30-18)
    21(33)27-16(20(32)26-9-8-
    24)11-14-6-5-7-15(10-14)2
    2-29-28-19(13-25)34-22/h5
    -8,10,12-13,16,24-25H,9,1
    1H2,1-4H3,(H,26,32)(H,27,
    33)/b24-8+,25-13-/t16-/m0
    /s1;
    TVWDSIGUOHNHHP-TTWIPJPDSA-N    		 [H]/N=C/CNC(=O)[C@H](Cc1cccc(c1)c2nnc(o2
    )\C=N/[H])NC(=O)c3cc(nn3C)C(C)(C)C; [H]N
    =CCNC(=O)C(Cc1cccc(c1)c2nnc(o2)C=N[H])NC
    (=O)c3cc(nn3C)C(C)(C)C; O=C(NCC=[N@H])C(
    NC(=O)c1cc(nn1C)C(C)(C)C)Cc3cc(c2nnc(o2)
    C=[N@H])ccc3; Cn1nc(cc1C(=O)N[C@@H](Cc2c
    ccc(c2)c3oc(C=N)nn3)C(=O)NCC=N)C(C)(C)C;
    Cn1nc(cc1C(=O)N[CH](Cc2cccc(c2)c3oc(C=N
    )nn3)C(=O)NCC=N)C(C)(C)C    		 Nalpha-[(3-tert-butyl-1-methyl-1H-pyrazol-5-yl)carbonyl]-N-[(2E)-2-iminoethyl]-3-{5-[(Z)-iminomethyl]-1,3,4-oxadiazol-2-yl}-L-phenylalaninamide
    15596 BD4
    DB07444
    ZINC000034114913    		 1 C19 H19 N3 O2 InChI=1S/C19H19N3O2/c1-10
    -4-5-13-12(8-10)16-14(22(
    13)7-3-6-20)9-11(2)15-17(
    16)19(24)21-18(15)23/h4-5
    ,8-9H,3,6-7,20H2,1-2H3,(H
    ,21,23,24);
    PKPNSCZPIWCHMW-UHFFFAOYSA-N    		 Cc1ccc2c(c1)c3c(n2CCCN)cc(c4c3C(=O)NC4=O
    )C; Cc1ccc2n(CCCN)c3cc(C)c4C(=O)NC(=O)c4
    c3c2c1; O=C4c3c2c1cc(ccc1n(c2cc(c3C(=O)N
    4)C)CCCN)C    		 6-(3-AMINOPROPYL)-4,9-DIMETHYLPYRROLO[3,4-C]CARBAZOLE-1,3(2H,6H)-DIONE
    15597 BD5
    ZINC000058631348    		 1 C35 H35 N3 O8 InChI=1S/C35H35N3O8/c39-2
    7-15-11-24(12-16-27)20-30
    (38-35(45)46-22-26-9-5-2-
    6-10-26)33(42)36-29(19-23
    -7-3-1-4-8-23)32(41)37-31
    (34(43)44)21-25-13-17-28(
    40)18-14-25/h1-18,29-31,3
    9-40H,19-22H2,(H,36,42)(H
    ,37,41)(H,38,45)(H,43,44)
    /t29-,30+,31-/m0/s1;
    NYJFXELTSYMIOY-YPKYBTACSA-N    		 c1ccc(cc1)C[C@@H](C(=O)N[C@@H](Cc2ccc(cc
    2)O)C(=O)O)NC(=O)[C@@H](Cc3ccc(cc3)O)NC(
    =O)OCc4ccccc4; OC(=O)[CH](Cc1ccc(O)cc1)N
    C(=O)[CH](Cc2ccccc2)NC(=O)[CH](Cc3ccc(O)
    cc3)NC(=O)OCc4ccccc4; O=C(OCc1ccccc1)NC(
    C(=O)NC(C(=O)NC(C(=O)O)Cc2ccc(O)cc2)Cc3c
    cccc3)Cc4ccc(O)cc4; OC(=O)[C@H](Cc1ccc(O
    )cc1)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](
    Cc3ccc(O)cc3)NC(=O)OCc4ccccc4; c1ccc(cc1
    )CC(C(=O)NC(Cc2ccc(cc2)O)C(=O)O)NC(=O)C(
    Cc3ccc(cc3)O)NC(=O)OCc4ccccc4    		 N-[(benzyloxy)carbonyl]-D-tyrosyl-L-phenylalanyl-L-tyrosine
    15598 BD6
    CHEMBL1075799
    ZINC000049780496    		 1 C35 H37 N7 O6 InChI=1S/C35H37N7O6/c1-42
    (34(45)30(18-26-20-36-22-
    38-26)40-35(46)48-21-24-1
    2-6-3-7-13-24)31(16-23-10
    -4-2-5-11-23)33(44)39-29(
    32(43)41-47)17-25-19-37-2
    8-15-9-8-14-27(25)28/h2-1
    5,19-20,22,29-31,37,47H,1
    6-18,21H2,1H3,(H,36,38)(H
    ,39,44)(H,40,46)(H,41,43)
    /t29-,30-,31-/m0/s1;
    PUYLOEIRYPDFJO-CHQNGUEUSA-N    		 CN([C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc2c[nH
    ]c3c2cccc3)C(=O)NO)C(=O)[C@H](Cc4cnc[nH]
    4)NC(=O)OCc5ccccc5; CN(C(Cc1ccccc1)C(=O)
    NC(Cc2c[nH]c3c2cccc3)C(=O)NO)C(=O)C(Cc4c
    nc[nH]4)NC(=O)OCc5ccccc5; O=C(OCc1ccccc1
    )NC(C(=O)N(C)C(C(=O)NC(C(=O)NO)Cc3c2cccc
    c2nc3)Cc4ccccc4)Cc5cncn5; CN([C@@H](Cc1c
    cccc1)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=
    O)NO)C(=O)[C@H](Cc4[nH]cnc4)NC(=O)OCc5cc
    ccc5; CN([CH](Cc1ccccc1)C(=O)N[CH](Cc2c[
    nH]c3ccccc23)C(=O)NO)C(=O)[CH](Cc4[nH]cn
    c4)NC(=O)OCc5ccccc5    		 N-[(benzyloxy)carbonyl]-L-histidyl-N-methyl-L-phenylalanyl-N-hydroxy-L-tryptophanamide
    15599 BD7
    CHEMBL1075800
    ZINC000049863840    		 1 C33 H36 N6 O7 InChI=1S/C33H36N6O7/c1-39
    (32(43)28(18-25-19-34-21-
    35-25)37-33(44)46-20-24-1
    0-6-3-7-11-24)29(17-22-8-
    4-2-5-9-22)31(42)36-27(30
    (41)38-45)16-23-12-14-26(
    40)15-13-23/h2-15,19,21,2
    7-29,40,45H,16-18,20H2,1H
    3,(H,34,35)(H,36,42)(H,37
    ,44)(H,38,41)/t27-,28-,29
    -/m0/s1;
    SEPJJYNYJOZSET-AWCRTANDSA-N    		 CN([C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc2ccc(
    cc2)O)C(=O)NO)C(=O)[C@H](Cc3cnc[nH]3)NC(
    =O)OCc4ccccc4; CN([CH](Cc1ccccc1)C(=O)N[
    CH](Cc2ccc(O)cc2)C(=O)NO)C(=O)[CH](Cc3[n
    H]cnc3)NC(=O)OCc4ccccc4; O=C(NO)C(NC(=O)
    C(N(C(=O)C(NC(=O)OCc1ccccc1)Cc2cncn2)C)C
    c3ccccc3)Cc4ccc(O)cc4; CN([C@@H](Cc1cccc
    c1)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)NO)C(=
    O)[C@H](Cc3[nH]cnc3)NC(=O)OCc4ccccc4; CN
    (C(Cc1ccccc1)C(=O)NC(Cc2ccc(cc2)O)C(=O)N
    O)C(=O)C(Cc3cnc[nH]3)NC(=O)OCc4ccccc4    		 N-[(benzyloxy)carbonyl]-L-histidyl-N-methyl-L-phenylalanyl-N-hydroxy-L-tyrosinamide
    15600 BD8
    CHEMBL1075859
    ZINC000049778051    		 1 C43 H57 N7 O5 InChI=1S/C43H57N7O5/c1-3-
    4-5-6-7-8-9-13-19-40(52)4
    7-38(29-35-30-44-31-46-35
    )42(54)48-37(27-32-16-11-
    10-12-17-32)41(53)49-39(2
    8-33-20-22-36(51)23-21-33
    )43(55)50(2)26-24-34-18-1
    4-15-25-45-34/h10-12,14-1
    8,20-23,25,30-31,37-39,51
    H,3-9,13,19,24,26-29H2,1-
    2H3,(H,44,46)(H,47,52)(H,
    48,54)(H,49,53)/t37-,38-,
    39-/m0/s1;
    KGRSUMUKTYCXCP-IGMOWHQGSA-N    		 CCCCCCCCCCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)
    N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc3ccc(cc
    3)O)C(=O)N(C)CCc4ccccn4; CCCCCCCCCCC(=O)
    NC(Cc1c[nH]cn1)C(=O)NC(Cc2ccccc2)C(=O)NC
    (Cc3ccc(cc3)O)C(=O)N(C)CCc4ccccn4; CCCCC
    CCCCCC(=O)N[CH](Cc1c[nH]cn1)C(=O)N[CH](C
    c2ccccc2)C(=O)N[CH](Cc3ccc(O)cc3)C(=O)N(
    C)CCc4ccccn4; O=C(N(CCc1ncccc1)C)C(NC(=O
    )C(NC(=O)C(NC(=O)CCCCCCCCCC)Cc2ncnc2)Cc3
    ccccc3)Cc4ccc(O)cc4; CCCCCCCCCCC(=O)N[C@
    @H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc2ccccc2)C
    (=O)N[C@@H](Cc3ccc(O)cc3)C(=O)N(C)CCc4cc
    ccn4    		 N-undecanoyl-L-histidyl-L-phenylalanyl-N-methyl-N-(2-pyridin-2-ylethyl)-L-tyrosinamide
    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).

    • lydsfumich.edu | (734) 647-1549 | 100 Washtenaw Avenue, Ann Arbor, MI 48109-2218