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P88
P88
表記:7-(4-{[3-(2,6-dimethylphenyl)-5-(1-methylethyl)isoxazol-4-yl]methoxy}phenyl)isoquinoline-3-carboxylic acid
組成式:C31 H28 N2 O4
SMILES:O=C(O)c2ncc1cc(ccc1c2)c5ccc(OCc4c(onc4c3c(cccc3C)C)C(C)C)cc5
InChi:InChI=1S/C31H28N2O4/c1-18(2)30-26(29(33-37-30)28-19(3)6-5-7-20(28)4)17-36-25-12-10-21(11-13-25)22-8-9-23-15-27(31(34)35)32-16-24(23)14-22/h5-16,18H,17H2,1-4H3,(H,34,35)
定義日:2010-10-18
最終更新日:2011-08-26
識別子（ID）:7-(4-{[3-(2,6-dimethylphenyl)-5-(propan-2-yl)-1,2-oxazol-4-yl]methoxy}phenyl)isoquinoline-3-carboxylic acid
PB0
PB0
表記:(2S)-2-[(3R)-3-(acetylamino)-3-(2-methylpropyl)-2-oxopyrrolidin-1-yl]-N-{(1R,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R,4R)-4-propoxypyrrolidin-2-yl]propan-2-yl}-4-phenylbutanamide
組成式:C36 H50 F2 N4 O5
SMILES:Fc1cc(cc(F)c1)CC(NC(=O)C(N2C(=O)C(NC(=O)C)(CC2)CC(C)C)CCc3ccccc3)C(O)C4NCC(OCCC)C4
InChi:InChI=1S/C36H50F2N4O5/c1-5-15-47-29-20-30(39-22-29)33(44)31(18-26-16-27(37)19-28(38)17-26)40-34(45)32(12-11-25-9-7-6-8-10-25)42-14-13-36(35(42)46,21-23(2)3)41-24(4)43/h6-10,16-17,19,23,29-33,39,44H,5,11-15,18,20-22H2,1-4H3,(H,40,45)(H,41,43)/t29-,30-,31+,32+,33-,36+/m1/s1
定義日:2011-03-21
最終更新日:2011-08-26
識別子（ID）:(2S)-2-[(3R)-3-(acetylamino)-3-(2-methylpropyl)-2-oxopyrrolidin-1-yl]-N-{(1R,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R,4R)-4-propoxypyrrolidin-2-yl]propan-2-yl}-4-phenylbutanamide
PB7
PB7
表記:(2S)-2-{(3S)-3-(acetylamino)-3-[(2S)-butan-2-yl]-2-oxopyrrolidin-1-yl}-N-{(2S,3R)-3-hydroxy-4-[(3-methoxybenzyl)amino]-1-phenylbutan-2-yl}-4-phenylbutanamide
組成式:C38 H50 N4 O5
SMILES:O=C(NC(Cc1ccccc1)C(O)CNCc2cccc(OC)c2)C(N3C(=O)C(NC(=O)C)(CC3)C(C)CC)CCc4ccccc4
InChi:InChI=1S/C38H50N4O5/c1-5-27(2)38(41-28(3)43)21-22-42(37(38)46)34(20-19-29-13-8-6-9-14-29)36(45)40-33(24-30-15-10-7-11-16-30)35(44)26-39-25-31-17-12-18-32(23-31)47-4/h6-18,23,27,33-35,39,44H,5,19-22,24-26H2,1-4H3,(H,40,45)(H,41,43)/t27-,33-,34-,35+,38-/m0/s1
定義日:2011-06-24
最終更新日:2011-08-26
識別子（ID）:(2S)-2-{(3S)-3-(acetylamino)-3-[(2S)-butan-2-yl]-2-oxopyrrolidin-1-yl}-N-{(2S,3R)-3-hydroxy-4-[(3-methoxybenzyl)amino]-1-phenylbutan-2-yl}-4-phenylbutanamide
89P
89P
表記:6-(4-{[3-(2,6-dichlorophenyl)-5-(1-methylethyl)isoxazol-4-yl]methoxy}phenyl)quinoline-2-carboxylic acid
組成式:C29 H22 Cl2 N2 O4
SMILES:O=C(O)c5nc1c(cc(cc1)c4ccc(OCc3c(onc3c2c(Cl)cccc2Cl)C(C)C)cc4)cc5
InChi:InChI=1S/C29H22Cl2N2O4/c1-16(2)28-21(27(33-37-28)26-22(30)4-3-5-23(26)31)15-36-20-10-6-17(7-11-20)18-8-12-24-19(14-18)9-13-25(32-24)29(34)35/h3-14,16H,15H2,1-2H3,(H,34,35)
定義日:2010-10-18
最終更新日:2011-08-26
識別子（ID）:6-(4-{[3-(2,6-dichlorophenyl)-5-(propan-2-yl)-1,2-oxazol-4-yl]methoxy}phenyl)quinoline-2-carboxylic acid
RSV
RSV
表記:6-(thiophen-3-yl)quinolin-2-amine
組成式:C13 H10 N2 S
SMILES:n3c2ccc(c1ccsc1)cc2ccc3N
InChi:InChI=1S/C13H10N2S/c14-13-4-2-10-7-9(1-3-12(10)15-13)11-5-6-16-8-11/h1-8H,(H2,14,15)
定義日:2011-05-04
最終更新日:2011-08-26
識別子（ID）:6-(thiophen-3-yl)quinolin-2-amine
RTM
RTM
表記:3-(2-aminoquinolin-3-yl)-N-cyclohexyl-N-methylpropanamide
組成式:C19 H25 N3 O
SMILES:O=C(N(C1CCCCC1)C)CCc2cc3ccccc3nc2N
InChi:InChI=1S/C19H25N3O/c1-22(16-8-3-2-4-9-16)18(23)12-11-15-13-14-7-5-6-10-17(14)21-19(15)20/h5-7,10,13,16H,2-4,8-9,11-12H2,1H3,(H2,20,21)
定義日:2011-05-04
最終更新日:2011-08-26
識別子（ID）:3-(2-aminoquinolin-3-yl)-N-cyclohexyl-N-methylpropanamide
3QV
3QV
表記:7-hydroxy-2-oxo-2H-chromene-3-carbonitrile
組成式:C10 H5 N O3
SMILES:N#CC1=Cc2c(OC1=O)cc(O)cc2
InChi:InChI=1S/C10H5NO3/c11-5-7-3-6-1-2-8(12)4-9(6)14-10(7)13/h1-4,12H
定義日:2011-03-03
最終更新日:2011-08-26
識別子（ID）:7-hydroxy-2-oxo-2H-chromene-3-carbonitrile
3RU
3RU
表記:3-(2-aminoquinolin-3-yl)-N-(cyclohexylmethyl)propanamide
組成式:C19 H25 N3 O
SMILES:O=C(NCC1CCCCC1)CCc2cc3ccccc3nc2N
InChi:InChI=1S/C19H25N3O/c20-19-16(12-15-8-4-5-9-17(15)22-19)10-11-18(23)21-13-14-6-2-1-3-7-14/h4-5,8-9,12,14H,1-3,6-7,10-11,13H2,(H2,20,22)(H,21,23)
定義日:2011-05-05
最終更新日:2011-08-26
識別子（ID）:3-(2-aminoquinolin-3-yl)-N-(cyclohexylmethyl)propanamide
PD4
PD4
表記:6-(6-methoxypyridin-3-yl)-2-[(2-morpholin-4-ylethyl)amino]-4-(2-propoxyethyl)pyrido[2,3-b]pyrazin-3(4H)-one
組成式:C24 H32 N6 O4
SMILES:O=C3N(c4nc(c1ccc(OC)nc1)ccc4N=C3NCCN2CCOCC2)CCOCCC
InChi:InChI=1S/C24H32N6O4/c1-3-13-33-16-12-30-23-20(6-5-19(28-23)18-4-7-21(32-2)26-17-18)27-22(24(30)31)25-8-9-29-10-14-34-15-11-29/h4-7,17H,3,8-16H2,1-2H3,(H,25,27)
定義日:2009-05-13
最終更新日:2011-08-25
識別子（ID）:6-(6-methoxypyridin-3-yl)-2-{[2-(morpholin-4-yl)ethyl]amino}-4-(2-propoxyethyl)pyrido[2,3-b]pyrazin-3(4H)-one
PHB
PHB
表記:P-HYDROXYBENZOIC ACID
組成式:C7 H6 O3
SMILES:O=C(O)c1ccc(O)cc1
InChi:InChI=1S/C7H6O3/c8-6-3-1-5(2-4-6)7(9)10/h1-4,8H,(H,9,10)
定義日:1999-07-08
最終更新日:2011-08-22
識別子（ID）:4-hydroxybenzoic acid
03D
03D
表記:(2R,4S,5S)-N-[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]-2-(cyclopropylmethyl)-4,5-dihydroxy-6-phenylhexanamide
組成式:C30 H49 N O5
SMILES:O=C(NC(CC1CCCCC1)C(O)C(O)CC(C)C)C(CC2CC2)CC(O)C(O)Cc3ccccc3
InChi:InChI=1S/C30H49NO5/c1-20(2)15-28(34)29(35)25(17-21-9-5-3-6-10-21)31-30(36)24(16-23-13-14-23)19-27(33)26(32)18-22-11-7-4-8-12-22/h4,7-8,11-12,20-21,23-29,32-35H,3,5-6,9-10,13-19H2,1-2H3,(H,31,36)/t24-,25+,26+,27+,28+,29-/m1/s1
定義日:2011-08-12
最終更新日:2011-08-19
識別子（ID）:(2R,4S,5S)-N-[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]-2-(cyclopropylmethyl)-4,5-dihydroxy-6-phenylhexanamide
SW1
SW1
表記:1-[2-(thiophen-2-yl)-1,3-thiazol-4-yl]methanamine
組成式:C8 H8 N2 S2
SMILES:s1cccc1c2nc(cs2)CN
InChi:InChI=1S/C8H8N2S2/c9-4-6-5-12-8(10-6)7-2-1-3-11-7/h1-3,5H,4,9H2
定義日:2011-06-08
最終更新日:2011-08-19
識別子（ID）:1-[2-(thiophen-2-yl)-1,3-thiazol-4-yl]methanamine
SW2
SW2
表記:1-[3-(1H-pyrrol-1-yl)phenyl]methanamine
組成式:C11 H12 N2
SMILES:c1ccc(cc1CN)n2cccc2
InChi:InChI=1S/C11H12N2/c12-9-10-4-3-5-11(8-10)13-6-1-2-7-13/h1-8H,9,12H2
定義日:2011-06-08
最終更新日:2011-08-19
識別子（ID）:1-[3-(1H-pyrrol-1-yl)phenyl]methanamine
SW3
SW3
表記:1-(1,5-dimethyl-1H-pyrazol-3-yl)methanamine
組成式:C6 H11 N3
SMILES:n1c(cc(n1C)C)CN
InChi:InChI=1S/C6H11N3/c1-5-3-6(4-7)8-9(5)2/h3H,4,7H2,1-2H3
定義日:2011-06-08
最終更新日:2011-08-19
識別子（ID）:1-(1,5-dimethyl-1H-pyrazol-3-yl)methanamine
Z8B
Z8B
表記:5'-azido-8-bromo-5'-deoxyadenosine
組成式:C10 H11 Br N8 O3
SMILES:Brc2nc1c(ncnc1n2C3OC(C(O)C3O)CN=[N+]=[N-])N
InChi:InChI=1S/C10H11BrN8O3/c11-10-17-4-7(12)14-2-15-8(4)19(10)9-6(21)5(20)3(22-9)1-16-18-13/h2-3,5-6,9,20-21H,1H2,(H2,12,14,15)/t3-,5-,6-,9-/m1/s1
定義日:2011-03-07
最終更新日:2011-08-19
識別子（ID）:5'-azido-8-bromo-5'-deoxyadenosine
VU2
VU2
表記:(2S)-2-[(4-CHLOROBENZYL)OXY]-2-PHENYLETHANAMINE
組成式:C15 H16 Cl N O
SMILES:Clc1ccc(cc1)COC(c2ccccc2)CN
InChi:InChI=1S/C15H16ClNO/c16-14-8-6-12(7-9-14)11-18-15(10-17)13-4-2-1-3-5-13/h1-9,15H,10-11,17H2/t15-/m1/s1
定義日:2010-08-06
最終更新日:2011-08-19
識別子（ID）:(2S)-2-[(4-chlorobenzyl)oxy]-2-phenylethanamine
VU3
VU3
表記:2-(2-(4-PHENYLPIPERIDIN-1-YL)ETHYL)-1H-INDOLE
組成式:C21 H24 N2
SMILES:c2(cc1ccccc1n2)CCN4CCC(c3ccccc3)CC4
InChi:InChI=1S/C21H24N2/c1-2-6-17(7-3-1)18-10-13-23(14-11-18)15-12-20-16-19-8-4-5-9-21(19)22-20/h1-9,16,18,22H,10-15H2
定義日:2010-08-06
最終更新日:2011-08-19
識別子（ID）:2-[2-(4-phenylpiperidin-1-yl)ethyl]-1H-indole
SZ1
SZ1
表記:cycloheptanamine
組成式:C7 H15 N
SMILES:NC1CCCCCC1
InChi:InChI=1S/C7H15N/c8-7-5-3-1-2-4-6-7/h7H,1-6,8H2
定義日:2011-01-24
最終更新日:2011-08-19
識別子（ID）:cycloheptanamine
SZ3
SZ3
表記:trans-4-aminocyclohexanol
組成式:C6 H13 N O
SMILES:OC1CCC(N)CC1
InChi:InChI=1S/C6H13NO/c7-5-1-3-6(8)4-2-5/h5-6,8H,1-4,7H2/t5-,6-
定義日:2011-06-07
最終更新日:2011-08-19
識別子（ID）:trans-4-aminocyclohexanol
SZ4
SZ4
表記:1-(3-methoxyphenyl)methanamine
組成式:C8 H11 N O
SMILES:O(c1cc(ccc1)CN)C
InChi:InChI=1S/C8H11NO/c1-10-8-4-2-3-7(5-8)6-9/h2-5H,6,9H2,1H3
定義日:2011-01-31
最終更新日:2011-08-19
識別子（ID）:1-(3-methoxyphenyl)methanamine
SZ8
SZ8
表記:methyl (4R)-4-amino-1-methyl-L-prolinate
組成式:C7 H14 N2 O2
SMILES:O=C(OC)C1N(C)CC(N)C1
InChi:InChI=1S/C7H14N2O2/c1-9-4-5(8)3-6(9)7(10)11-2/h5-6H,3-4,8H2,1-2H3/t5-,6+/m1/s1
定義日:2011-06-07
最終更新日:2011-08-19
識別子（ID）:methyl (4R)-4-amino-1-methyl-L-prolinate
SZ9
SZ9
表記:1-(2,5-dimethylfuran-3-yl)methanamine
組成式:C7 H11 N O
SMILES:o1c(cc(c1C)CN)C
InChi:InChI=1S/C7H11NO/c1-5-3-7(4-8)6(2)9-5/h3H,4,8H2,1-2H3
定義日:2011-06-08
最終更新日:2011-08-19
識別子（ID）:1-(2,5-dimethylfuran-3-yl)methanamine
RM8
RM8
表記:2-methyl-3-{[4-(pyridin-2-yl)piperazin-1-yl]methyl}-1H-indole
組成式:C19 H22 N4
SMILES:n1ccccc1N4CCN(Cc2c(nc3ccccc23)C)CC4
InChi:InChI=1S/C19H22N4/c1-15-17(16-6-2-3-7-18(16)21-15)14-22-10-12-23(13-11-22)19-8-4-5-9-20-19/h2-9,21H,10-14H2,1H3
定義日:2011-07-20
最終更新日:2011-08-19
識別子（ID）:2-methyl-3-{[4-(pyridin-2-yl)piperazin-1-yl]methyl}-1H-indole
30A
30A
表記:6-BENZYL-5-CHLORO-7-HYDROXYPYRAZOLO[1,5-A]PYRIMIDINE-3-CARBOXYLIC ACID
組成式:C14 H10 Cl N3 O3
SMILES:O=C(O)c3cnn1c3nc(Cl)c(c1O)Cc2ccccc2
InChi:InChI=1S/C14H10ClN3O3/c15-11-9(6-8-4-2-1-3-5-8)13(19)18-12(17-11)10(7-16-18)14(20)21/h1-5,7,19H,6H2,(H,20,21)
定義日:2011-03-16
最終更新日:2011-08-19
識別子（ID）:6-benzyl-5-chloro-7-hydroxypyrazolo[1,5-a]pyrimidine-3-carboxylic acid
MW5
MW5
表記:6-benzyl-5-chloro[1,2,4]triazolo[1,5-a]pyrimidin-7(3H)-one
組成式:C12 H9 Cl N4 O
SMILES:ClC=2N=C1NC=NN1C(=O)C=2Cc3ccccc3
InChi:InChI=1S/C12H9ClN4O/c13-10-9(6-8-4-2-1-3-5-8)11(18)17-12(16-10)14-7-15-17/h1-5,7H,6H2,(H,14,15,16)
定義日:2011-03-11
最終更新日:2011-08-19
識別子（ID）:6-benzyl-5-chloro[1,2,4]triazolo[1,5-a]pyrimidin-7(3H)-one

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