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BEA
BEA
Name:5-METHYL-1,2,4-TRIAZOLO[3,4-B]BENZOTHIAZOLE
Formula:C9 H8 N3 S
SMILES:n2[nH+]c3sc1c(c(ccc1)C)n3c2
InChi:InChI=1S/C9H7N3S/c1-6-3-2-4-7-8(6)12-5-10-11-9(12)13-7/h2-5H,1H3/p+1
Synonyms:TRICYCLAZOLE
Definition date:1999-07-08
Last modified:2021-03-01
Identifier:5-methyl[1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ium
BEE
BEE
Name:N,N-[2,5-O-[DI-4-THIOPHEN-3-YL-BENZYL]-GLUCARYL]-DI-[VALYL-AMIDO-METHANE]
Formula:C40 H50 N4 O8 S2
SMILES:O=C(NC)C(NC(=O)C(OCc2ccc(c1ccsc1)cc2)C(O)C(O)C(OCc4ccc(c3ccsc3)cc4)C(=O)NC(C(=O)NC)C(C)C)C(C)C
InChi:InChI=1S/C40H50N4O8S2/c1-23(2)31(37(47)41-5)43-39(49)35(51-19-25-7-11-27(12-8-25)29-15-17-53-21-29)33(45)34(46)36(40(50)44-32(24(3)4)38(48)42-6)52-20-26-9-13-28(14-10-26)30-16-18-54-22-30/h7-18,21-24,31-36,45-46H,19-20H2,1-6H3,(H,41,47)(H,42,48)(H,43,49)(H,44,50)/t31-,32-,33+,34+,35+,36+/m0/s1
Synonyms:INHIBITOR BEA409
Definition date:2000-01-31
Last modified:2021-03-01
Identifier:(2R,3R,4R,5R)-3,4-dihydroxy-N,N'-bis[(1S)-2-methyl-1-(methylcarbamoyl)propyl]-2,5-bis[(4-thiophen-3-ylbenzyl)oxy]hexanediamide (non-preferred name)
BEG
BEG
Name:2,5-DIBENZYLOXY-3-HYDROXY-HEXANEDIOIC ACID BIS-[(2-HYDROXY-INDAN-1-YL)-AMIDE]
Formula:C38 H40 N2 O7
SMILES:O=C(NC2c1ccccc1CC2O)C(OCc3ccccc3)CC(O)C(OCc4ccccc4)C(=O)NC6c5ccccc5CC6O
InChi:InChI=1S/C38H40N2O7/c41-30-19-26-15-7-9-17-28(26)34(30)39-37(44)33(46-22-24-11-3-1-4-12-24)21-32(43)36(47-23-25-13-5-2-6-14-25)38(45)40-35-29-18-10-8-16-27(29)20-31(35)42/h1-18,30-36,41-43H,19-23H2,(H,39,44)(H,40,45)/t30-,31-,32-,33-,34+,35+,36-/m1/s1
Synonyms:INHIBITOR BEA425
Definition date:1999-10-05
Last modified:2021-03-01
Identifier:(2R,3R,5R)-2,5-bis(benzyloxy)-3-hydroxy-N,N'-bis[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]hexanediamide (non-preferred name)
BEI
BEI
Name:N,N-[2,5-O-[DIBENZYL]-GLUCARYL]-DI-[ISOLEUCYL-AMIDO-METHANE]
Formula:C34 H50 N4 O8
SMILES:O=C(NC)C(NC(=O)C(OCc1ccccc1)C(O)C(O)C(OCc2ccccc2)C(=O)NC(C(=O)NC)C(C)CC)C(C)CC
InChi:InChI=1S/C34H50N4O8/c1-7-21(3)25(31(41)35-5)37-33(43)29(45-19-23-15-11-9-12-16-23)27(39)28(40)30(46-20-24-17-13-10-14-18-24)34(44)38-26(22(4)8-2)32(42)36-6/h9-18,21-22,25-30,39-40H,7-8,19-20H2,1-6H3,(H,35,41)(H,36,42)(H,37,43)(H,38,44)/t21-,22-,25-,26-,27+,28+,29+,30+/m0/s1
Synonyms:INHIBITOR BEA322
Definition date:2000-01-31
Last modified:2021-03-01
Identifier:(2R,3R,4R,5R)-2,5-bis(benzyloxy)-3,4-dihydroxy-N,N'-bis[(1S,2S)-2-methyl-1-(methylcarbamoyl)butyl]hexanediamide (non-preferred name)
BEU
BEU
Name:N-[(1S,2R,5R,6R)-2-AMINO-5,6-DIHYDROXY-4-(HYDROXYMETHYL)CYCLOHEX-3-EN-1-YL]ACETAMIDE
Formula:C9 H16 N2 O4
SMILES:O=C(NC1C(C=C(C(O)C1O)CO)N)C
InChi:InChI=1S/C9H16N2O4/c1-4(13)11-7-6(10)2-5(3-12)8(14)9(7)15/h2,6-9,12,14-15H,3,10H2,1H3,(H,11,13)/t6-,7+,8-,9-/m1/s1
Synonyms:2-ACETYLAMINO-2-DEOXY-1-EPIVALIENAMINE
Definition date:2007-07-03
Last modified:2021-03-01
Identifier:N-[(1S,2R,5R,6R)-2-amino-5,6-dihydroxy-4-(hydroxymethyl)cyclohex-3-en-1-yl]acetamide
BFQ
BFQ
Name:IBANDRONATE
Formula:C9 H23 N O7 P2
SMILES:O=P(O)(O)C(O)(CCN(CCCCC)C)P(=O)(O)O
InChi:InChI=1S/C9H23NO7P2/c1-3-4-5-7-10(2)8-6-9(11,18(12,13)14)19(15,16)17/h11H,3-8H2,1-2H3,(H2,12,13,14)(H2,15,16,17)
Synonyms:[1-HYDROXY-3-(METHYL-PENTYL-AMINO)-1-PHOSPHONO-PROPYL]-PHOSPHONIC ACID
Definition date:2006-01-11
Last modified:2021-03-01
Identifier:{1-hydroxy-3-[methyl(pentyl)amino]propane-1,1-diyl}bis(phosphonic acid)
BFU
BFU
Name:1-(5-BROMO-PYRIDIN-2-YL)-3-[2-(6-FLUORO-2-HYDROXY-3-PROPIONYL-PHENYL)-CYCLOPROPYL]-UREA
Formula:C18 H17 Br F N3 O3
SMILES:O=C(Nc1ncc(Br)cc1)NC3CC3c2c(F)ccc(C(=O)CC)c2O
InChi:InChI=1S/C18H17BrFN3O3/c1-2-14(24)10-4-5-12(20)16(17(10)25)11-7-13(11)22-18(26)23-15-6-3-9(19)8-21-15/h3-6,8,11,13,25H,2,7H2,1H3,(H2,21,22,23,26)/t11-,13+/m1/s1
Synonyms:MSC204
Definition date:2000-02-10
Last modified:2021-03-01
Identifier:1-(5-bromopyridin-2-yl)-3-[(1S,2S)-2-(6-fluoro-2-hydroxy-3-propanoylphenyl)cyclopropyl]urea
BGD
BGD
Name:N-BENZOYL-L-GLUTAMYL-[4-PHOSPHONO(DIFLUOROMETHYL)]-L-PHENYLALANINE-[4-PHOSPHONO(DIFLUORO-METHYL)]-L-PHENYLALANINEAMIDE
Formula:C32 H34 F4 N4 O12 P2
SMILES:FC(F)(c1ccc(cc1)CC(C(=O)N)NC(=O)C(NC(=O)C(NC(=O)c2ccccc2)CCC(=O)O)Cc3ccc(cc3)C(F)(F)P(=O)(O)O)P(=O)(O)O
InChi:InChI=1S/C32H34F4N4O12P2/c33-31(34,53(47,48)49)21-10-6-18(7-11-21)16-24(27(37)43)39-30(46)25(17-19-8-12-22(13-9-19)32(35,36)54(50,51)52)40-29(45)23(14-15-26(41)42)38-28(44)20-4-2-1-3-5-20/h1-13,23-25H,14-17H2,(H2,37,43)(H,38,44)(H,39,46)(H,40,45)(H,41,42)(H2,47,48,49)(H2,50,51,52)/t23-,24-,25-/m0/s1
Synonyms:4-BENZOYLAMINO-4-{1-{1-CARBAMOYL-2-[4-(DIFLUORO-PHOSPHONO-METHYL)-PHENYL]-ETHYLCARBAMOYL}-2-[4-(DIFLUORO-PHOSPHONO-METHYL)-PHENYL]-ETHYLCARBAMOYL}-BUTYRIC ACID
Definition date:2002-05-16
Last modified:2021-03-01
Identifier:N-(phenylcarbonyl)-L-alpha-glutamyl-4-[difluoro(phosphono)methyl]-L-phenylalanyl-4-[difluoro(phosphono)methyl]-L-phenylalaninamide
6OJ
6OJ
Name:7,8-bis(chloranyl)-9-methyl-3,4-dihydro-2H-pyrido[3,4-b]indol-1-one
Formula:C12 H10 Cl2 N2 O
SMILES:Clc1ccc2c(c1Cl)n(c3c2CCNC3=O)C
InChi:InChI=1S/C12H10Cl2N2O/c1-16-10-6(2-3-8(13)9(10)14)7-4-5-15-12(17)11(7)16/h2-3H,4-5H2,1H3,(H,15,17)
Synonyms:Dihydro-Bauerine C
Definition date:2012-05-03
Last modified:2021-03-01
Identifier:7,8-dichloro-9-methyl-2,3,4,9-tetrahydro-1H-beta-carbolin-1-one
BGT
BGT
Name:TERT-BUTYL D-ALPHA-GLUTAMINATE
Formula:C9 H18 N2 O3
SMILES:O=C(OC(C)(C)C)C(N)CCC(=O)N
InChi:InChI=1S/C9H18N2O3/c1-9(2,3)14-8(13)6(10)4-5-7(11)12/h6H,4-5,10H2,1-3H3,(H2,11,12)/t6-/m0/s1
Synonyms:GLUTAMINE T-BUTYL ESTER
Definition date:2005-07-29
Last modified:2021-03-01
Identifier:tert-butyl L-glutaminate
BGU
BGU
Name:2,6-diamino-1,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one
Formula:C9 H8 N6 O
SMILES:O=C1c3c(N=C(N1)N)cc2nc(N)nc2c3
InChi:InChI=1S/C9H8N6O/c10-8-13-5-1-3-4(2-6(5)14-8)12-9(11)15-7(3)16/h1-2H,(H3,10,13,14)(H3,11,12,15,16)
Synonyms:2-Amino-lin-Benzogunaine
Definition date:2007-08-28
Last modified:2021-03-01
Identifier:2,6-diamino-1,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one
BGV
BGV
Name:(3aR,4S,4aR,7aR,8R,9aS)-4a,8-dimethyl-3-methylidene-2,5-dioxo-2,3,3a,4,4a,5,7a,8,9,9a-decahydroazuleno[6,5-b]furan-4-yl acetate
Formula:C17 H20 O5
SMILES:O=C1C=CC2C(CC3OC(=O)C(=C)C3C(OC(=O)C)C12C)C
InChi:InChI=1S/C17H20O5/c1-8-7-12-14(9(2)16(20)22-12)15(21-10(3)18)17(4)11(8)5-6-13(17)19/h5-6,8,11-12,14-15H,2,7H2,1,3-4H3/t8-,11+,12+,14-,15+,17+/m1/s1
Synonyms:bigelovin
Definition date:2010-10-07
Last modified:2021-03-01
Identifier:(3aR,4S,4aR,7aR,8R,9aS)-4a,8-dimethyl-3-methylidene-2,5-dioxo-2,3,3a,4,4a,5,7a,8,9,9a-decahydroazuleno[6,5-b]furan-4-yl acetate
6PH
6PH
Name:(1R)-2-(phosphonooxy)-1-[(tridecanoyloxy)methyl]ethyl pentadecanoate
Formula:C31 H61 O8 P
SMILES:O=P(O)(OCC(OC(=O)CCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCC)O
InChi:InChI=1S/C31H61O8P/c1-3-5-7-9-11-13-15-16-18-20-22-24-26-31(33)39-29(28-38-40(34,35)36)27-37-30(32)25-23-21-19-17-14-12-10-8-6-4-2/h29H,3-28H2,1-2H3,(H2,34,35,36)/t29-/m1/s1
Synonyms:PHOSPHATIDIC ACID
Definition date:2008-04-30
Last modified:2021-03-01
Identifier:(1R)-2-(phosphonooxy)-1-[(tridecanoyloxy)methyl]ethyl pentadecanoate
BHL
BHL
Name:6-BROMOHEXAN-1-OL
Formula:C6 H13 Br O
SMILES:BrCCCCCCO
InChi:InChI=1S/C6H13BrO/c7-5-3-1-2-4-6-8/h8H,1-6H2
Synonyms:6-BROMOHEXANOL
Definition date:2004-11-01
Last modified:2021-03-01
Identifier:6-bromohexan-1-ol
BHT
BHT
Name:N-[4-(BIS{4-[(3-SULFOPHENYL)AMINO]PHENYL}METHYLENE)CYCLOHEXA-2,5-DIEN-1-YLIDENE]-4-SULFOBENZENAMINIUM
Formula:C37 H30 N3 O9 S3
SMILES:O=S(=O)(O)c1cccc(c1)Nc2ccc(cc2)C(=C4/C=C/C(=[NH+]c3ccc(cc3)S(=O)(=O)O)C=C4)c6ccc(Nc5cccc(c5)S(=O)(=O)O)cc6
InChi:InChI=1S/C37H29N3O9S3/c41-50(42,43)34-21-19-31(20-22-34)38-28-13-7-25(8-14-28)37(26-9-15-29(16-10-26)39-32-3-1-5-35(23-32)51(44,45)46)27-11-17-30(18-12-27)40-33-4-2-6-36(24-33)52(47,48)49/h1-24,39-40H,(H,41,42,43)(H,44,45,46)(H,47,48,49)/p+1
Synonyms:BLUE HT
Definition date:2005-06-03
Last modified:2021-03-01
Identifier:N-[4-(bis{4-[(3-sulfophenyl)amino]phenyl}methylidene)cyclohexa-2,5-dien-1-ylidene]-4-sulfoanilinium
BIA
BIA
Name:1-(3,4,DIHYDROXY-5-NITROPHENYL)-3-{4-[3-(TRIFLUOROMETHYL) PHENYL] PIPERAZIN-1-YL}PROPAN-1-ONE
Formula:C20 H20 F3 N3 O5
SMILES:[O-][N+](=O)c3c(O)c(O)cc(C(=O)CCN2CCN(c1cc(ccc1)C(F)(F)F)CC2)c3
InChi:InChI=1S/C20H20F3N3O5/c21-20(22,23)14-2-1-3-15(12-14)25-8-6-24(7-9-25)5-4-17(27)13-10-16(26(30)31)19(29)18(28)11-13/h1-3,10-12,28-29H,4-9H2
Synonyms:BIA 3-335
Definition date:2002-07-12
Last modified:2021-03-01
Identifier:1-(3,4-dihydroxy-5-nitrophenyl)-3-{4-[3-(trifluoromethyl)phenyl]piperazin-1-yl}propan-1-one
6QC
6QC
Name:~{N}-[(2~{S})-1-[[(2~{R})-2,3-dimethylbutyl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl]-(phenylmethoxycarbonylaminomethyl)phosphonamidic acid
Formula:C21 H36 N3 O5 P
SMILES:CC(C)C[CH](N[P](O)(=O)CNC(=O)OCc1ccccc1)C(=O)NC[CH](C)C(C)C
InChi:InChI=1S/C21H36N3O5P/c1-15(2)11-19(20(25)22-12-17(5)16(3)4)24-30(27,28)14-23-21(26)29-13-18-9-7-6-8-10-18/h6-10,15-17,19H,11-14H2,1-5H3,(H,22,25)(H,23,26)(H2,24,27,28)/t17-,19-/m0/s1
Synonyms:JC148
Definition date:2016-05-23
Last modified:2021-03-01
Release date:2016-12-21
Identifier:~{N}-[(2~{S})-1-[[(2~{R})-2,3-dimethylbutyl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl]-(phenylmethoxycarbonylaminomethyl)phosphonamidic acid
BIE
BIE
Name:(3,4-DIHYDROXY-2-NITROPHENYL)(PHENYL)METHANONE
Formula:C13 H9 N O5
SMILES:[O-][N+](=O)c2c(C(=O)c1ccccc1)ccc(O)c2O
InChi:InChI=1S/C13H9NO5/c15-10-7-6-9(11(13(10)17)14(18)19)12(16)8-4-2-1-3-5-8/h1-7,15,17H
Synonyms:BIA 3-335
Definition date:2006-04-26
Last modified:2021-03-01
Identifier:(3,4-dihydroxy-2-nitrophenyl)(phenyl)methanone
6QD
6QD
Name:5-(6-oxidanylidene-3~{H}-purin-9-yl)pentylphosphonic acid
Formula:C10 H15 N4 O4 P
SMILES:O[P](O)(=O)CCCCCn1cnc2C(=O)N=CNc12
InChi:InChI=1S/C10H15N4O4P/c15-10-8-9(11-6-12-10)14(7-13-8)4-2-1-3-5-19(16,17)18/h6-7H,1-5H2,(H,11,12,15)(H2,16,17,18)
Synonyms:9-[5-(phosphonoheptyl]hypoxanthine
Definition date:2016-05-23
Last modified:2021-03-01
Release date:2016-11-09
Identifier:5-(6-oxidanylidene-3~{H}-purin-9-yl)pentylphosphonic acid
BIG
BIG
Name:(3R,4S)-1-[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-4-[(butylsulfanyl)methyl]pyrrolidin-3-ol
Formula:C16 H25 N5 O S
SMILES:S(CCCC)CC3CN(Cc2cnc1c2ncnc1N)CC3O
InChi:InChI=1S/C16H25N5OS/c1-2-3-4-23-9-12-7-21(8-13(12)22)6-11-5-18-15-14(11)19-10-20-16(15)17/h5,10,12-13,18,22H,2-4,6-9H2,1H3,(H2,17,19,20)/t12-,13+/m1/s1
Synonyms:butylthio-DADMe-Immucillin A
Definition date:2008-07-10
Last modified:2021-03-01
Identifier:(3R,4S)-1-[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-4-[(butylsulfanyl)methyl]pyrrolidin-3-ol
BIV
BIV
Name:21-NOR-9,10-SECOCHOLESTA-5,7,10(19)-TRIENE-1,3,25-TRIOL, 20-(4-HYDROXY-4-METHYLPENTYL)-, (1A,3B,5Z,7E)
Formula:C32 H54 O4
SMILES:OC3C(=C)/C(=CC=C1/CCCC2(C)C(C(CCCC(O)(C)C)CCCC(O)(C)C)CCC12)CC(O)C3
InChi:InChI=1S/C32H54O4/c1-22-25(20-26(33)21-29(22)34)14-13-24-12-9-19-32(6)27(15-16-28(24)32)23(10-7-17-30(2,3)35)11-8-18-31(4,5)36/h13-14,23,26-29,33-36H,1,7-12,15-21H2,2-6H3/b24-13+,25-14-/t26-,27-,28+,29+,32-/m1/s1
Synonyms:GEMINI
Definition date:2006-06-20
Last modified:2021-03-01
Identifier:(1R,3S,5Z)-5-[(2E)-2-{(1R,3aS,7aR)-1-[5-hydroxy-1-(4-hydroxy-4-methylpentyl)-5-methylhexyl]-7a-methyloctahydro-4H-inden-4-ylidene}ethylidene]-4-methylidenecyclohexane-1,3-diol (non-preferred name)
6RH
6RH
Name:4-(6-oxidanylidene-1~{H}-purin-9-yl)butylphosphonic acid
Formula:C9 H13 N4 O4 P
SMILES:O[P](O)(=O)CCCCn1cnc2C(=O)NC=Nc12
InChi:InChI=1S/C9H13N4O4P/c14-9-7-8(10-5-11-9)13(6-12-7)3-1-2-4-18(15,16)17/h5-6H,1-4H2,(H,10,11,14)(H2,15,16,17)
Synonyms:9-(4-(phosphonobutil)hypoxanthine
Definition date:2016-06-02
Last modified:2021-03-01
Release date:2016-11-09
Identifier:4-(6-oxidanylidene-1~{H}-purin-9-yl)butylphosphonic acid
BK4
BK4
Name:3-(6-methoxynaphthalen-2-yl)-1-(propan-2-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
Formula:C19 H19 N5 O
SMILES:n1c(c2c(nc1)n(nc2c4cc3ccc(OC)cc3cc4)C(C)C)N
InChi:InChI=1S/C19H19N5O/c1-11(2)24-19-16(18(20)21-10-22-19)17(23-24)14-5-4-13-9-15(25-3)7-6-12(13)8-14/h4-11H,1-3H3,(H2,20,21,22)
Synonyms:RM-1-87
Definition date:2011-07-27
Last modified:2021-03-01
Identifier:3-(6-methoxynaphthalen-2-yl)-1-(propan-2-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
BK6
BK6
Name:3-(6-methoxynaphthalen-2-yl)-1-(piperidin-4-ylmethyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
Formula:C22 H24 N6 O
SMILES:n1c(c2c(nc1)n(nc2c4cc3ccc(OC)cc3cc4)CC5CCNCC5)N
InChi:InChI=1S/C22H24N6O/c1-29-18-5-4-15-10-17(3-2-16(15)11-18)20-19-21(23)25-13-26-22(19)28(27-20)12-14-6-8-24-9-7-14/h2-5,10-11,13-14,24H,6-9,12H2,1H3,(H2,23,25,26)
Synonyms:RM-1-130
Definition date:2011-07-27
Last modified:2021-03-01
Identifier:3-(6-methoxynaphthalen-2-yl)-1-(piperidin-4-ylmethyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
6S8
6S8
Name:(~{Z})-~{N}-[(~{E},2~{S},3~{R})-1-[(2~{R},3~{R},4~{S},5~{R},6~{R})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-3-oxidanyl-octadec-4-en-2-yl]octadec-9-enamide
Formula:C42 H79 N O8
SMILES:CCCCCCCCCCCCCC=C[CH](O)[CH](CO[CH]1O[CH](CO)[CH](O)[CH](O)[CH]1O)NC(=O)CCCCCCCC=CCCCCCCCC
InChi:InChI=1S/C42H79NO8/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-38(46)43-35(34-50-42-41(49)40(48)39(47)37(33-44)51-42)36(45)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h17-18,29,31,35-37,39-42,44-45,47-49H,3-16,19-28,30,32-34H2,1-2H3,(H,43,46)/b18-17-,31-29+/t35-,36+,37+,39-,40-,41+,42+/m0/s1
Synonyms:N-(9Z-octadecenoyl)-1-beta-galactosyl-sphing-4-enine
Definition date:2016-06-13
Last modified:2021-03-01
Release date:2017-12-13
Identifier:(~{Z})-~{N}-[(~{E},2~{S},3~{R})-1-[(2~{R},3~{R},4~{S},5~{R},6~{R})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-3-oxidanyl-octadec-4-en-2-yl]octadec-9-enamide

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