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FRY
FRY
Name:(2S)-N-[(3S)-1-(2-AMINO-2-OXOETHYL)-2-OXO-1,2,3,4-TETRAHYDROQUINOLIN-3-YL]-2-CHLORO-2H-THIENO[2,3-B]PYRROLE-5-CARBOXAMIDE
Formula:C18 H15 Cl N4 O3 S
SMILES:ClC2SC1=NC(=CC1=C2)C(=O)NC4C(=O)N(c3ccccc3C4)CC(=O)N
InChi:InChI=1S/C18H15ClN4O3S/c19-14-7-10-6-11(22-17(10)27-14)16(25)21-12-5-9-3-1-2-4-13(9)23(18(12)26)8-15(20)24/h1-4,6-7,12,14H,5,8H2,(H2,20,24)(H,21,25)/t12-,14+/m0/s1
Definition date:2006-11-01
Last modified:2011-06-04
Identifier:(2S)-N-[(3S)-1-(2-amino-2-oxoethyl)-2-oxo-1,2,3,4-tetrahydroquinolin-3-yl]-2-chloro-2H-thieno[2,3-b]pyrrole-5-carboxamide
351
351
Name:1-(3-{5-[4-(aminomethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl}phenyl)-3-(2-phenoxyphenyl)urea
Formula:C33 H27 N5 O2
SMILES:O=C(Nc2ccccc2Oc1ccccc1)Nc6cccc(c4c3cc(cnc3nc4)c5ccc(cc5)CN)c6
InChi:InChI=1S/C33H27N5O2/c34-19-22-13-15-23(16-14-22)25-18-28-29(21-36-32(28)35-20-25)24-7-6-8-26(17-24)37-33(39)38-30-11-4-5-12-31(30)40-27-9-2-1-3-10-27/h1-18,20-21H,19,34H2,(H,35,36)(H2,37,38,39)
Definition date:2008-10-16
Last modified:2011-06-04
Identifier:1-(3-{5-[4-(aminomethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl}phenyl)-3-(2-phenoxyphenyl)urea
368
368
Name:(1R)-2-{[AMINO(IMINO)METHYL]AMINO}-1-{4-[(4R)-4-(HYDROXYMETHYL)-1,3,2-DIOXABOROLAN-2-YL]PHENYL}ETHYL NICOTINATE
Formula:C18 H21 B N4 O5
SMILES:O=C(OC(c1ccc(cc1)B2OCC(O2)CO)CNC(=[N@H])N)c3cccnc3
InChi:InChI=1S/C18H21BN4O5/c20-18(21)23-9-16(27-17(25)13-2-1-7-22-8-13)12-3-5-14(6-4-12)19-26-11-15(10-24)28-19/h1-8,15-16,24H,9-11H2,(H4,20,21,23)/t15-,16+/m1/s1
Definition date:2005-05-20
Last modified:2011-06-04
Identifier:(1R)-2-carbamimidamido-1-{4-[(4R)-4-(hydroxymethyl)-1,3,2-dioxaborolan-2-yl]phenyl}ethyl pyridine-3-carboxylate
385
385
Name:(3R,3AS,6AR)-HEXAHYDROFURO[2,3-B]FURAN-3-YL [(1S,2R)-3-[(1,3-BENZODIOXOL-5-YLSULFONYL)(ISOBUTYL)AMINO]-2-HYDROXY-1-{4-[(2-METHYL-1,3-THIAZOL-4-YL)METHOXY]BENZYL}PROPYL]CARBAMATE
Formula:C33 H41 N3 O10 S2
SMILES:O=S(=O)(c2ccc1OCOc1c2)N(CC(C)C)CC(O)C(NC(=O)OC3C4CCOC4OC3)Cc6ccc(OCc5nc(sc5)C)cc6
InChi:InChI=1S/C33H41N3O10S2/c1-20(2)14-36(48(39,40)25-8-9-29-30(13-25)45-19-44-29)15-28(37)27(35-33(38)46-31-17-43-32-26(31)10-11-41-32)12-22-4-6-24(7-5-22)42-16-23-18-47-21(3)34-23/h4-9,13,18,20,26-28,31-32,37H,10-12,14-17,19H2,1-3H3,(H,35,38)/t26-,27-,28+,31-,32+/m0/s1
Definition date:2006-01-23
Last modified:2011-06-04
Identifier:(3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl [(1S,2R)-3-[(1,3-benzodioxol-5-ylsulfonyl)(2-methylpropyl)amino]-2-hydroxy-1-{4-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzyl}propyl]carbamate
G05
G05
Name:(4aR,6r,7aS)-hexahydro-4aH-cyclopenta[b][1,4]dioxin-6-yl [(1S,2R)-1-benzyl-2-hydroxy-3-{[(4-methoxyphenyl)sulfonyl](2-methylpropyl)amino}propyl]carbamate
Formula:C29 H40 N2 O8 S
SMILES:O=S(=O)(c1ccc(OC)cc1)N(CC(C)C)CC(O)C(NC(=O)OC2CC3OCCOC3C2)Cc4ccccc4
InChi:InChI=1S/C29H40N2O8S/c1-20(2)18-31(40(34,35)24-11-9-22(36-3)10-12-24)19-26(32)25(15-21-7-5-4-6-8-21)30-29(33)39-23-16-27-28(17-23)38-14-13-37-27/h4-12,20,23,25-28,32H,13-19H2,1-3H3,(H,30,33)/t23-,25-,26+,27+,28-/m0/s1
Definition date:2008-07-01
Last modified:2011-06-04
Identifier:(4aR,6r,7aS)-hexahydro-4aH-cyclopenta[b][1,4]dioxin-6-yl [(1S,2R)-1-benzyl-2-hydroxy-3-{[(4-methoxyphenyl)sulfonyl](2-methylpropyl)amino}propyl]carbamate
G2N
G2N
Name:ethyl [(2R)-5-amino-2-methyl-3-phenyl-1,2-dihydropyrido[3,4-b]pyrazin-7-yl]carbamate
Formula:C17 H19 N5 O2
SMILES:O=C(OCC)Nc2nc(c3N=C(c1ccccc1)C(Nc3c2)C)N
InChi:InChI=1S/C17H19N5O2/c1-3-24-17(23)21-13-9-12-15(16(18)20-13)22-14(10(2)19-12)11-7-5-4-6-8-11/h4-10,19H,3H2,1-2H3,(H3,18,20,21,23)/t10-/m1/s1
Definition date:2010-05-25
Last modified:2011-06-04
Identifier:ethyl [(2R)-5-amino-2-methyl-3-phenyl-1,2-dihydropyrido[3,4-b]pyrazin-7-yl]carbamate
LHJ
LHJ
Name:N-cyclopropyl-3-[1-(2,4-difluorophenyl)-7-methyl-6-oxo-6,7-dihydro-1H-pyrazolo[3,4-b]pyridin-5-yl]-4-methylbenzamide
Formula:C24 H20 F2 N4 O2
SMILES:CN1C(=O)C(=Cc2cnn(c3ccc(F)cc3F)c12)c4cc(ccc4C)C(=O)NC5CC5
InChi:InChI=1S/C24H20F2N4O2/c1-13-3-4-14(22(31)28-17-6-7-17)9-18(13)19-10-15-12-27-30(23(15)29(2)24(19)32)21-8-5-16(25)11-20(21)26/h3-5,8-12,17H,6-7H2,1-2H3,(H,28,31)
Definition date:2010-01-29
Last modified:2011-06-04
Identifier:N-cyclopropyl-3-[1-(2,4-difluorophenyl)-7-methyl-6-oxo-pyrazolo[3,4-b]pyridin-5-yl]-4-methyl-benzamide
LKG
LKG
Name:4-[(6-phenyl[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methyl]phenol
Formula:C18 H14 N4 O
SMILES:n1c(ccc2nnc(n12)Cc3ccc(O)cc3)c4ccccc4
InChi:InChI=1S/C18H14N4O/c23-15-8-6-13(7-9-15)12-18-20-19-17-11-10-16(21-22(17)18)14-4-2-1-3-5-14/h1-11,23H,12H2
Definition date:2008-03-02
Last modified:2011-06-04
Identifier:4-[(6-phenyl[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methyl]phenol
3SC
3SC
Name:5-(2,3-dichlorophenyl)-N-(pyridin-4-ylmethyl)-3-thiocyanatopyrazolo[1,5-a]pyrimidin-7-amine
Formula:C19 H12 Cl2 N6 S
SMILES:Clc4cccc(c1nc3c(SC#N)cnn3c(c1)NCc2ccncc2)c4Cl
InChi:InChI=1S/C19H12Cl2N6S/c20-14-3-1-2-13(18(14)21)15-8-17(24-9-12-4-6-23-7-5-12)27-19(26-15)16(10-25-27)28-11-22/h1-8,10,24H,9H2
Definition date:2007-09-20
Last modified:2011-06-04
Identifier:5-(2,3-dichlorophenyl)-7-[(pyridin-4-ylmethyl)amino]pyrazolo[1,5-a]pyrimidin-3-yl thiocyanate
3TH
3TH
Name:2-CHLORO-N-[(3R)-2-OXO-1,2,3,4-TETRAHYDROQUINOLIN-3-YL]-6H-THIENO[2,3-B]PYRROLE-5-CARBOXAMIDE
Formula:C16 H12 Cl N3 O2 S
SMILES:Clc2sc1nc(cc1c2)C(=O)NC4C(=O)Nc3ccccc3C4
InChi:InChI=1S/C16H12ClN3O2S/c17-13-7-9-6-12(20-16(9)23-13)15(22)19-11-5-8-3-1-2-4-10(8)18-14(11)21/h1-4,6-7,11,20H,5H2,(H,18,21)(H,19,22)/t11-/m1/s1
Definition date:2006-04-13
Last modified:2011-06-04
Identifier:2-chloro-N-[(3R)-2-oxo-1,2,3,4-tetrahydroquinolin-3-yl]-6H-thieno[2,3-b]pyrrole-5-carboxamide
I4A
I4A
Name:5-(3-carbamoylbenzyl)-5,6,7,8,9,10-hexahydrocyclohepta[b]indole-4-carboxylic acid
Formula:C22 H22 N2 O3
SMILES:O=C(N)c1cc(ccc1)Cn2c4c(c3c2CCCCC3)cccc4C(=O)O
InChi:InChI=1S/C22H22N2O3/c23-21(25)15-7-4-6-14(12-15)13-24-19-11-3-1-2-8-16(19)17-9-5-10-18(20(17)24)22(26)27/h4-7,9-10,12H,1-3,8,11,13H2,(H2,23,25)(H,26,27)
Definition date:2009-01-13
Last modified:2011-06-04
Identifier:5-(3-carbamoylbenzyl)-5,6,7,8,9,10-hexahydrocyclohepta[b]indole-4-carboxylic acid
412
412
Name:(R)-1-(4-(4-(HYDROXYMETHYL)-1,3,2-DIOXABOROLAN-2-YL)PHENETHYL)GUANIDINE
Formula:C12 H18 B N3 O3
SMILES:OCC1OB(OC1)c2ccc(cc2)CCNC(=[N@H])N
InChi:InChI=1S/C12H18BN3O3/c14-12(15)16-6-5-9-1-3-10(4-2-9)13-18-8-11(7-17)19-13/h1-4,11,17H,5-8H2,(H4,14,15,16)/t11-/m1/s1
Definition date:2005-06-02
Last modified:2011-06-04
Identifier:1-(2-{4-[(4R)-4-(hydroxymethyl)-1,3,2-dioxaborolan-2-yl]phenyl}ethyl)guanidine
IAP
IAP
Name:4-IODO-ACETAMIDO PHENYLBORONIC ACID
Formula:C8 H9 B I N O3
SMILES:ICC(=O)Nc1cc(B(O)O)ccc1
InChi:InChI=1S/C8H9BINO3/c10-5-8(12)11-7-3-1-2-6(4-7)9(13)14/h1-4,13-14H,5H2,(H,11,12)
Definition date:2001-10-29
Last modified:2011-06-04
Identifier:{3-[(iodoacetyl)amino]phenyl}boronic acid
419
419
Name:N-[(3aR,6S,6aS)-1-(N-methyl-L-alanyl-3-methyl-L-valyl)octahydrocyclopenta[b]pyrrol-6-yl]-2,2-diphenylacetamide
Formula:C31 H42 N4 O3
SMILES:O=C(NC(C(=O)N4C3C(NC(=O)C(c1ccccc1)c2ccccc2)CCC3CC4)C(C)(C)C)C(NC)C
InChi:InChI=1S/C31H42N4O3/c1-20(32-5)28(36)34-27(31(2,3)4)30(38)35-19-18-23-16-17-24(26(23)35)33-29(37)25(21-12-8-6-9-13-21)22-14-10-7-11-15-22/h6-15,20,23-27,32H,16-19H2,1-5H3,(H,33,37)(H,34,36)/t20-,23+,24-,26-,27+/m0/s1
Definition date:2008-11-12
Last modified:2011-06-04
Identifier:N-[(3aR,6S,6aS)-1-(N-methyl-L-alanyl-3-methyl-L-valyl)octahydrocyclopenta[b]pyrrol-6-yl]-2,2-diphenylacetamide
L31
L31
Name:3-[(1R)-2-acetyl-6-methyl-2,3,4,9-tetrahydro-1H-beta-carbolin-1-yl]phenol
Formula:C20 H20 N2 O2
SMILES:O=C(N4CCc2c1cc(ccc1nc2C4c3cccc(O)c3)C)C
InChi:InChI=1S/C20H20N2O2/c1-12-6-7-18-17(10-12)16-8-9-22(13(2)23)20(19(16)21-18)14-4-3-5-15(24)11-14/h3-7,10-11,20-21,24H,8-9H2,1-2H3/t20-/m1/s1
Definition date:2009-10-05
Last modified:2011-06-04
Identifier:1-[(1R)-1-(3-hydroxyphenyl)-6-methyl-1,3,4,9-tetrahydro-2H-beta-carbolin-2-yl]ethanone
L5G
L5G
Name:7-methoxy-4-[(6-phenyl[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methoxy]quinoline
Formula:C22 H17 N5 O2
SMILES:n1c(ccc2nnc(n12)COc3c4ccc(OC)cc4ncc3)c5ccccc5
InChi:InChI=1S/C22H17N5O2/c1-28-16-7-8-17-19(13-16)23-12-11-20(17)29-14-22-25-24-21-10-9-18(26-27(21)22)15-5-3-2-4-6-15/h2-13H,14H2,1H3
Definition date:2008-03-02
Last modified:2011-06-04
Identifier:7-methoxy-4-[(6-phenyl[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methoxy]quinoline
L9X
L9X
Name:L-gamma-glutamyl-S-[(3R)-1-ethyl-2,5-dioxopyrrolidin-3-yl]-L-cysteinylglycine
Formula:C16 H24 N4 O8 S
SMILES:CCN1C(=O)C[CH](SC[CH](NC(=O)CC[CH](N)C(O)=O)C(=O)NCC(O)=O)C1=O
InChi:InChI=1S/C16H24N4O8S/c1-2-20-12(22)5-10(15(20)26)29-7-9(14(25)18-6-13(23)24)19-11(21)4-3-8(17)16(27)28/h8-10H,2-7,17H2,1H3,(H,18,25)(H,19,21)(H,23,24)(H,27,28)/t8-,9-,10+/m0/s1
Definition date:2010-01-18
Last modified:2011-06-04
Identifier:2-azanyl-5-[[(2R)-1-(carboxymethylamino)-3-[(3R)-1-ethyl-2,5-dioxo-pyrrolidin-3-yl]sulfanyl-1-oxo-propan-2-yl]amino]-5-oxo-pentanoic acid
LAB
LAB
Name:LATRUNCULIN B
Formula:C20 H29 N O5 S
SMILES:O=C3OC2CC(OC(O)(C1NC(=O)SC1)C2)CCC(C=CCCC(=C3)C)C
InChi:InChI=1S/C20H29NO5S/c1-13-5-3-4-6-14(2)9-18(22)25-16-10-15(8-7-13)26-20(24,11-16)17-12-27-19(23)21-17/h3,5,9,13,15-17,24H,4,6-8,10-12H2,1-2H3,(H,21,23)/b5-3-,14-9-/t13-,15-,16-,17+,20-/m1/s1
Definition date:2007-06-20
Last modified:2011-06-04
Identifier:(4R)-4-[(1R,4Z,8Z,10S,13R,15R)-15-hydroxy-5,10-dimethyl-3-oxo-2,14-dioxabicyclo[11.3.1]heptadeca-4,8-dien-15-yl]-1,3-thiazolidin-2-one
113
113
Name:7,8-DIHYDROXY-1-METHOXY-3-METHYL-10-OXO-4,10-DIHYDRO-1H,3H-PYRANO[4,3-B]CHROMENE-9-CARBOXYLIC ACID
Formula:C15 H14 O8
SMILES:O=C(O)c2c1C(=O)C3=C(Oc1cc(O)c2O)CC(OC3OC)C
InChi:InChI=1S/C15H14O8/c1-5-3-7-10(15(21-2)22-5)13(18)9-8(23-7)4-6(16)12(17)11(9)14(19)20/h4-5,15-17H,3H2,1-2H3,(H,19,20)/t5-,15+/m0/s1
Definition date:2000-12-07
Last modified:2011-06-04
Identifier:(1R,3S)-7,8-dihydroxy-1-methoxy-3-methyl-10-oxo-4,10-dihydro-1H,3H-pyrano[4,3-b]chromene-9-carboxylic acid
14I
14I
Name:naphtho[2,1-b:7,8-b']difuran-2,9-dicarboxylic acid
Formula:C16 H8 O6
SMILES:O=C(O)c4oc1c(c3c(cc1)ccc2oc(cc23)C(=O)O)c4
InChi:InChI=1S/C16H8O6/c17-15(18)12-5-8-10(21-12)3-1-7-2-4-11-9(14(7)8)6-13(22-11)16(19)20/h1-6H,(H,17,18)(H,19,20)
Definition date:2010-03-26
Last modified:2011-06-04
Identifier:naphtho[2,1-b:7,8-b']difuran-2,9-dicarboxylic acid
KAR
KAR
Name:3"-(BETA-CHLOROETHYL)-2",4"-DIOXO-3, 5"-SPIRO-OXAZOLIDINO-4-DEACETOXY-VINBLASTINE
Formula:C46 H56 Cl N5 O7
SMILES:O=C(OC)C4(c2c(c1ccccc1n2)CCN3CC(O)(CC)CC(C3)C4)c%10cc6c(N(C7C5(OC(=O)N(C5=O)CCCl)CC9(C=CCN8CCC67C89)CC)C)cc%10OC
InChi:InChI=1S/C46H56ClN5O7/c1-6-42-14-10-17-51-19-15-44(37(42)51)31-21-32(35(57-4)22-34(31)49(3)38(44)46(26-42)39(53)52(20-16-47)41(55)59-46)45(40(54)58-5)24-28-23-43(56,7-2)27-50(25-28)18-13-30-29-11-8-9-12-33(29)48-36(30)45/h8-12,14,21-22,28,37-38,48,56H,6-7,13,15-20,23-27H2,1-5H3/t28-,37-,38+,42-,43-,44+,45-,46+/m0/s1
Definition date:2004-09-01
Last modified:2011-06-04
Identifier:methyl (5S,7R,9S)-9-[(3aR,5R,5aR,10bR,13aS)-3'-(2-chloroethyl)-3a-ethyl-8-methoxy-6-methyl-2',4'-dioxo-3a,5a,6,11,12,13a-hexahydro-1H,4H-spiro[indolizino[8,1-cd]carbazole-5,5'-[1,3]oxazolidin]-9-yl]-5-ethyl-5-hydroxy-1,4,5,6,7,8,9,10-octahydro-2H-3,7-methanoazacycloundecino[5,4-b]indole-9-carboxylate
18E
18E
Name:7-chloro-10-methyl-11H-benzo[g]pyrido[4,3-b]indol-3-ol
Formula:C16 H11 Cl N2 O
SMILES:Clc4ncc(c3c4c2c(c1ccc(O)cc1cc2)n3)C
InChi:InChI=1S/C16H11ClN2O/c1-8-7-18-16(17)13-12-4-2-9-6-10(20)3-5-11(9)15(12)19-14(8)13/h2-7,19-20H,1H3
Definition date:2010-09-21
Last modified:2011-06-04
Identifier:7-chloro-10-methyl-11H-benzo[g]pyrido[4,3-b]indol-3-ol
KGQ
KGQ
Name:DIETHYL ({4-[(2S,3R)-2-({[(3R,3AS,6AR)-HEXAHYDROFURO[2,3-B]FURAN-3-YLOXY]CARBONYL}AMINO)-3-HYDROXY-4-{ISOBUTYL[(4-METHOXYPHENYL)SULFONYL]AMINO}BUTYL]PHENOXY}METHYL)PHOSPHONATE
Formula:C33 H49 N2 O12 P S
SMILES:O=P(OCC)(OCC)COc1ccc(cc1)CC(NC(=O)OC2COC3OCCC23)C(O)CN(CC(C)C)S(=O)(=O)c4ccc(OC)cc4
InChi:InChI=1S/C33H49N2O12PS/c1-6-45-48(38,46-7-2)22-44-26-10-8-24(9-11-26)18-29(34-33(37)47-31-21-43-32-28(31)16-17-42-32)30(36)20-35(19-23(3)4)49(39,40)27-14-12-25(41-5)13-15-27/h8-15,23,28-32,36H,6-7,16-22H2,1-5H3,(H,34,37)/t28-,29-,30+,31-,32+/m0/s1
Definition date:2006-08-24
Last modified:2011-06-04
Identifier:diethyl ({4-[(2S,3R)-2-({[(3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yloxy]carbonyl}amino)-3-hydroxy-4-{[(4-methoxyphenyl)sulfonyl](2-methylpropyl)amino}butyl]phenoxy}methyl)phosphonate
MB9
MB9
Name:(4R)-7-chloro-9-methyl-1-oxo-1,2,4,9-tetrahydrospiro[beta-carboline-3,4'-piperidine]-4-carbonitrile
Formula:C17 H17 Cl N4 O
SMILES:Clc4ccc3c(n(c2C(=O)NC1(CCNCC1)C(C#N)c23)C)c4
InChi:InChI=1S/C17H17ClN4O/c1-22-13-8-10(18)2-3-11(13)14-12(9-19)17(4-6-20-7-5-17)21-16(23)15(14)22/h2-3,8,12,20H,4-7H2,1H3,(H,21,23)/t12-/m1/s1
Definition date:2008-05-01
Last modified:2011-06-04
Identifier:(4R)-7-chloro-9-methyl-1-oxo-1,2,4,9-tetrahydrospiro[beta-carboline-3,4'-piperidine]-4-carbonitrile
MFR
MFR
Name:4-(4-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine
Formula:C12 H11 N5 O
SMILES:n1ccc(OC)c2c1ncc2c3nc(ncc3)N
InChi:InChI=1S/C12H11N5O/c1-18-9-3-5-14-11-10(9)7(6-16-11)8-2-4-15-12(13)17-8/h2-6H,1H3,(H,14,16)(H2,13,15,17)
Definition date:2007-12-04
Last modified:2011-06-04
Identifier:4-(4-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine

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