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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
717
717
Name:imidazo[2,1-b][1,3]thiazol-6-ylmethanol
Formula:C6 H6 N2 O S
SMILES:n1c(cn2ccsc12)CO
InChi:InChI=1S/C6H6N2OS/c9-4-5-3-8-1-2-10-6(8)7-5/h1-3,9H,4H2
Definition date:2009-08-07
Last modified:2011-06-04
Identifier:imidazo[2,1-b][1,3]thiazol-6-ylmethanol
736
736
Name:(11S)-8-CHLORO-11-[1-(METHYLSULFONYL)PIPERIDIN-4-YL]-6-PIPERAZIN-1-YL-11H-BENZO[5,6]CYCLOHEPTA[1,2-B]PYRIDINE
Formula:C24 H29 Cl N4 O2 S
SMILES:O=S(=O)(N5CCC(C4c1ccc(Cl)cc1C(N2CCNCC2)=Cc3cccnc34)CC5)C
InChi:InChI=1S/C24H29ClN4O2S/c1-32(30,31)29-11-6-17(7-12-29)23-20-5-4-19(25)16-21(20)22(28-13-9-26-10-14-28)15-18-3-2-8-27-24(18)23/h2-5,8,15-17,23,26H,6-7,9-14H2,1H3/t23-/m0/s1
Definition date:2005-10-27
Last modified:2011-06-04
Identifier:(11S)-8-chloro-11-[1-(methylsulfonyl)piperidin-4-yl]-6-piperazin-1-yl-11H-benzo[5,6]cyclohepta[1,2-b]pyridine
73Q
73Q
Name:6-CHLORO-9-HYDROXY-1,3-DIMETHYL-1,9-DIHYDRO-4H-PYRAZOLO[3,4-B]QUINOLIN-4-ONE
Formula:C12 H10 Cl N3 O2
SMILES:Clc3cc2C(=O)c1c(nn(c1N(O)c2cc3)C)C
InChi:InChI=1S/C12H10ClN3O2/c1-6-10-11(17)8-5-7(13)3-4-9(8)16(18)12(10)15(2)14-6/h3-5,18H,1-2H3
Definition date:2006-04-10
Last modified:2011-06-04
Identifier:6-chloro-9-hydroxy-1,3-dimethyl-1,9-dihydro-4H-pyrazolo[3,4-b]quinolin-4-one
BZB
BZB
Name:BENZO[B]THIOPHENE-2-BORONIC ACID
Formula:C8 H7 B O2 S
SMILES:OB(O)c2sc1ccccc1c2
InChi:InChI=1S/C8H7BO2S/c10-9(11)8-5-6-3-1-2-4-7(6)12-8/h1-5,10-11H
Definition date:1999-08-05
Last modified:2011-06-04
Identifier:1-benzothiophen-2-ylboronic acid
BZT
BZT
Name:3-(3-BROMO-4-PYRROLIDIN-1-YLMETHYL-BENZYL)-2-[4-PYRROLIDIN-1-YL-ETHOXY)-PHENYL]-BENZO[B]THIOPHEN-6-OL
Formula:C32 H35 Br N2 O2 S
SMILES:Brc1c(ccc(c1)Cc2c5ccc(O)cc5sc2c4ccc(OCCN3CCCC3)cc4)CN6CCCC6
InChi:InChI=1S/C32H35BrN2O2S/c33-30-20-23(5-6-25(30)22-35-15-3-4-16-35)19-29-28-12-9-26(36)21-31(28)38-32(29)24-7-10-27(11-8-24)37-18-17-34-13-1-2-14-34/h5-12,20-21,36H,1-4,13-19,22H2
Definition date:1999-10-04
Last modified:2011-06-04
Identifier:3-[3-bromo-4-(pyrrolidin-1-ylmethyl)benzyl]-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophene-6-ol
C4E
C4E
Name:N-phenyl-1H-pyrrolo[2,3-b]pyridin-3-amine
Formula:C13 H11 N3
SMILES:n1cccc2c1ncc2Nc3ccccc3
InChi:InChI=1S/C13H11N3/c1-2-5-10(6-3-1)16-12-9-15-13-11(12)7-4-8-14-13/h1-9,16H,(H,14,15)
Definition date:2008-01-30
Last modified:2011-06-04
Identifier:N-phenyl-1H-pyrrolo[2,3-b]pyridin-3-amine
C4F
C4F
Name:3-(3-methoxybenzyl)-1H-pyrrolo[2,3-b]pyridine
Formula:C15 H14 N2 O
SMILES:n1cccc2c1ncc2Cc3cccc(OC)c3
InChi:InChI=1S/C15H14N2O/c1-18-13-5-2-4-11(9-13)8-12-10-17-15-14(12)6-3-7-16-15/h2-7,9-10H,8H2,1H3,(H,16,17)
Definition date:2008-01-30
Last modified:2011-06-04
Identifier:3-(3-methoxybenzyl)-1H-pyrrolo[2,3-b]pyridine
C8D
C8D
Name:N-[(CYCLOPENTYLOXY)CARBONYL]-3-METHYL-L-VALYL-(4R)-N-{(1R)-3-HYDROXY-1-[HYDROXY(OXIDO)BORANYL]PROPYL}-4-(ISOQUINOLIN-1-YLOXY)-L-PROLINAMIDE
Formula:C29 H40 B N4 O8
SMILES:O=C(N3C(C(=O)NC(B([O-])O)CCO)CC(Oc1nccc2c1cccc2)C3)C(NC(=O)OC4CCCC4)C(C)(C)C
InChi:InChI=1S/C29H40BN4O8/c1-29(2,3)24(33-28(38)42-19-9-5-6-10-19)27(37)34-17-20(16-22(34)25(36)32-23(13-15-35)30(39)40)41-26-21-11-7-4-8-18(21)12-14-31-26/h4,7-8,11-12,14,19-20,22-24,35,39H,5-6,9-10,13,15-17H2,1-3H3,(H,32,36)(H,33,38)/q-1/t20-,22+,23+,24-/m1/s1
Definition date:2010-04-23
Last modified:2011-06-04
Identifier:N-[(cyclopentyloxy)carbonyl]-3-methyl-L-valyl-(4R)-N-{(1R)-3-hydroxy-1-[hydroxy(oxido)boranyl]propyl}-4-(isoquinolin-1-yloxy)-L-prolinamide
CB4
CB4
Name:PINACOL[[2-AMINO-ALPHA-(1-CARBOXY-1-METHYLETHOXYIMINO)-4-THIAZOLEACETYL]AMINO]METHANEBORONATE
Formula:C10 H15 B N4 O6 S
SMILES:O=C(O)C(ON=C(c1nc(sc1)N)C(=O)NCB(O)O)(C)C
InChi:InChI=1S/C10H15BN4O6S/c1-10(2,8(17)18)21-15-6(5-3-22-9(12)14-5)7(16)13-4-11(19)20/h3,19-20H,4H2,1-2H3,(H2,12,14)(H,13,16)(H,17,18)/b15-6-
Definition date:2001-04-16
Last modified:2011-06-04
Identifier:(5Z)-5-(2-amino-1,3-thiazol-4-yl)-1,1-dihydroxy-8,8-dimethyl-4-oxo-7-oxa-3,6-diaza-1-boranon-5-en-9-oic acid
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
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
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
427
427
Name:(R)-1-(4-(4-(HYDROXYMETHYL)-1,3,2-DIOXABOROLAN-2-YL)PHENYL)GUANIDINE
Formula:C10 H14 B N3 O3
SMILES:OCC1OB(OC1)c2ccc(NC(=[N@H])N)cc2
InChi:InChI=1S/C10H14BN3O3/c12-10(13)14-8-3-1-7(2-4-8)11-16-6-9(5-15)17-11/h1-4,9,15H,5-6H2,(H4,12,13,14)/t9-/m1/s1
Definition date:2005-06-02
Last modified:2011-06-04
Identifier:1-{4-[(4R)-4-(hydroxymethyl)-1,3,2-dioxaborolan-2-yl]phenyl}guanidine
428
428
Name:2-(1-methylethyl)imidazo[1,2-b]pyridazin-6-ol
Formula:C9 H11 N3 O
SMILES:CC(C)c1cn2nc(O)ccc2n1
InChi:InChI=1S/C9H11N3O/c1-6(2)7-5-12-8(10-7)3-4-9(13)11-12/h3-6H,1-2H3,(H,11,13)
Definition date:2010-01-06
Last modified:2011-06-04
Identifier:2-propan-2-ylimidazo[2,1-f]pyridazin-6-ol
4CB
4CB
Name:4-CARBOXYPHENYLBORONIC ACID
Formula:C7 H7 B O4
SMILES:O=C(O)c1ccc(B(O)O)cc1
InChi:InChI=1S/C7H7BO4/c9-7(10)5-1-3-6(4-2-5)8(11)12/h1-4,11-12H,(H,9,10)
Definition date:2001-11-20
Last modified:2011-06-04
Identifier:4-(dihydroxyboranyl)benzoic acid
6SC
6SC
Name:3-bromo-5-phenyl-N-(pyridin-4-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine
Formula:C18 H14 Br N5
SMILES:Brc1cnn2c(cc(nc12)c3ccccc3)NCc4ccncc4
InChi:InChI=1S/C18H14BrN5/c19-15-12-22-24-17(21-11-13-6-8-20-9-7-13)10-16(23-18(15)24)14-4-2-1-3-5-14/h1-10,12,21H,11H2
Definition date:2007-09-20
Last modified:2011-06-04
Identifier:3-bromo-5-phenyl-N-(pyridin-4-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine
982
982
Name:3-(CARBOXYMETHOXY)THIENO[2,3-B]PYRIDINE-2-CARBOXYLIC ACID
Formula:C10 H7 N O5 S
SMILES:O=C(O)COc1c2cccnc2sc1C(=O)O
InChi:InChI=1S/C10H7NO5S/c12-6(13)4-16-7-5-2-1-3-11-9(5)17-8(7)10(14)15/h1-3H,4H2,(H,12,13)(H,14,15)
Definition date:2005-09-30
Last modified:2011-06-04
Identifier:3-(carboxymethoxy)thieno[2,3-b]pyridine-2-carboxylic acid
9DX
9DX
Name:(2R,3aR,7R,7aR)-2-[(2S)-2-amino-3-hydroxy-3-oxo-propyl]-7-hydroxy-3,3a,5,6,7,7a-hexahydrofuro[4,5-b]pyran-2-carboxylic acid
Formula:C11 H17 N O7
SMILES:O=C(O)C(N)CC2(OC1C(OCCC1O)C2)C(=O)O
InChi:InChI=1S/C11H17NO7/c12-5(9(14)15)3-11(10(16)17)4-7-8(19-11)6(13)1-2-18-7/h5-8,13H,1-4,12H2,(H,14,15)(H,16,17)/t5-,6+,7+,8+,11+/m0/s1
Definition date:2009-01-20
Last modified:2011-06-04
Identifier:(2R,3aR,7R,7aR)-2-[(2S)-2-amino-2-carboxyethyl]-7-hydroxyhexahydro-2H-furo[3,2-b]pyran-2-carboxylic acid (non-preferred name)
ECT
ECT
Name:ECTEINASCIDIN 743
Formula:C39 H43 N3 O11 S
SMILES:O=C(Oc1c9c(c2OCOc2c1C)C8N5C(O)C4N(C)C(c3c(cc(c(OC)c3O)C)C4)C5C9SCC7(c6cc(OC)c(O)cc6CCN7)C(=O)OC8)C
InChi:InChI=1S/C39H43N3O11S/c1-16-9-20-10-22-37(46)42-23-13-50-38(47)39(21-12-25(48-5)24(44)11-19(21)7-8-40-39)14-54-36(30(42)29(41(22)4)26(20)31(45)32(16)49-6)28-27(23)35-34(51-15-52-35)17(2)33(28)53-18(3)43/h9,11-12,22-23,29-30,36-37,40,44-46H,7-8,10,13-15H2,1-6H3/t22-,23-,29+,30+,36+,37-,39+/m0/s1
Definition date:2000-05-12
Last modified:2011-06-04
Identifier:(6R,6aR,7R,13S,14S,16R,20R)-6',8,14-trihydroxy-7',9-dimethoxy-4,10,23-trimethyl-19-oxo-3',4',6,7,12,13,14,16-octahydro-2'H,6aH-spiro[7,13-epimino-6,16-(epithiopropanooxymethano)[1,3]dioxolo[7,8]isoquino[3,2-b][3]benzazocine-20,1'-isoquinolin]-5-yl acetate
EDE
EDE
Name:EDEINE B
Formula:C34 H59 N11 O10
SMILES:O=C(NCCCNCCCCC(=[N@H])N)CNC(=O)CC(O)C(N)CCCC(C(=O)O)NC(=O)C(NC(=O)C(O)CNC(=O)CC(N)c1ccc(O)cc1)CN
InChi:InChI=1S/C34H59N11O10/c35-17-25(45-33(53)27(48)18-42-29(49)15-23(37)20-8-10-21(46)11-9-20)32(52)44-24(34(54)55)6-3-5-22(36)26(47)16-30(50)43-19-31(51)41-14-4-13-40-12-2-1-7-28(38)39/h8-11,22-27,40,46-48H,1-7,12-19,35-37H2,(H3,38,39)(H,41,51)(H,42,49)(H,43,50)(H,44,52)(H,45,53)(H,54,55)/t22-,23-,24+,25-,26+,27-/m0/s1
Definition date:2001-04-03
Last modified:2011-06-04
Identifier:(2R,6S,7R)-6-amino-2-({3-amino-N-[(2S)-3-{[(3S)-3-amino-3-(4-hydroxyphenyl)propanoyl]amino}-2-hydroxypropanoyl]-L-alanyl}amino)-9-({2-[(3-{[(5E)-5-amino-5-iminopentyl]amino}propyl)amino]-2-oxoethyl}amino)-7-hydroxy-9-oxononanoic acid
EL
EL
Name:ELLIPTICINE
Formula:C17 H15 N2
SMILES:c1cccc4c1c2c(c(c3c(c2C)c[nH+]cc3)C)n4
InChi:InChI=1S/C17H14N2/c1-10-14-9-18-8-7-12(14)11(2)17-16(10)13-5-3-4-6-15(13)19-17/h3-9,19H,1-2H3/p+1
Definition date:1999-07-08
Last modified:2011-06-04
Identifier:5,11-dimethyl-6H-pyrido[4,3-b]carbazol-2-ium
EMH
EMH
Name:9-ethyl-6,6-dimethyl-8-[4-(morpholin-4-yl)piperidin-1-yl]-11-oxo-6,11-dihydro-5H-benzo[b]carbazole-3-carbonitrile
Formula:C30 H34 N4 O2
SMILES:N#Cc1cc2c(cc1)c4c(n2)C(c3cc(c(cc3C4=O)CC)N6CCC(N5CCOCC5)CC6)(C)C
InChi:InChI=1S/C30H34N4O2/c1-4-20-16-23-24(17-26(20)34-9-7-21(8-10-34)33-11-13-36-14-12-33)30(2,3)29-27(28(23)35)22-6-5-19(18-31)15-25(22)32-29/h5-6,15-17,21,32H,4,7-14H2,1-3H3
Definition date:2010-10-26
Last modified:2011-06-04
Identifier:9-ethyl-6,6-dimethyl-8-[4-(morpholin-4-yl)piperidin-1-yl]-11-oxo-6,11-dihydro-5H-benzo[b]carbazole-3-carbonitrile
501
501
Name:N7-BUTYL-N2-(5-CHLORO-2-METHYLPHENYL)-5-METHYL[1,2,4]TRIAZOLO[1,5-A]PYRIMIDINE-2,7-DIAMINE
Formula:C17 H21 Cl N6
SMILES:Clc1cc(c(cc1)C)Nc2nc3nc(cc(n3n2)NCCCC)C
InChi:InChI=1S/C17H21ClN6/c1-4-5-8-19-15-9-12(3)20-17-22-16(23-24(15)17)21-14-10-13(18)7-6-11(14)2/h6-7,9-10,19H,4-5,8H2,1-3H3,(H,21,23)
Definition date:2005-05-03
Last modified:2011-06-04
Identifier:N~7~-butyl-N~2~-(5-chloro-2-methylphenyl)-5-methyl[1,2,4]triazolo[1,5-a]pyrimidine-2,7-diamine
507
507
Name:1-{3-[6-(tetrahydro-2H-pyran-4-ylamino)imidazo[1,2-b]pyridazin-3-yl]phenyl}ethanone
Formula:C19 H20 N4 O2
SMILES:O=C(c1cccc(c1)c2cnc3ccc(nn23)NC4CCOCC4)C
InChi:InChI=1S/C19H20N4O2/c1-13(24)14-3-2-4-15(11-14)17-12-20-19-6-5-18(22-23(17)19)21-16-7-9-25-10-8-16/h2-6,11-12,16H,7-10H2,1H3,(H,21,22)
Definition date:2010-09-10
Last modified:2011-06-04
Identifier:1-{3-[6-(tetrahydro-2H-pyran-4-ylamino)imidazo[1,2-b]pyridazin-3-yl]phenyl}ethanone

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