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5KL
5KL
Name:(2E)-3-(dimethylamino)-1-(2-hydroxyphenyl)prop-2-en-1-one
Formula:C11 H13 N O2
SMILES:CN(C=CC(=O)c1c(cccc1)O)C
InChi:InChI=1S/C11H13NO2/c1-12(2)8-7-11(14)9-5-3-4-6-10(9)13/h3-8,13H,1-2H3/b8-7+
Definition date:2015-10-12
Last modified:2016-10-07
Release date:2016-10-12
Identifier:(2E)-3-(dimethylamino)-1-(2-hydroxyphenyl)prop-2-en-1-one
6VX
6VX
Name:(1~{S})-2-(1,3-benzothiazol-2-ylamino)-2-oxidanylidene-1-phenyl-ethanesulfonic acid
Formula:C15 H12 N2 O4 S2
SMILES:O[S](=O)(=O)[CH](C(=O)Nc1sc2ccccc2n1)c3ccccc3
InChi:InChI=1S/C15H12N2O4S2/c18-14(13(23(19,20)21)10-6-2-1-3-7-10)17-15-16-11-8-4-5-9-12(11)22-15/h1-9,13H,(H,16,17,18)(H,19,20,21)/t13-/m0/s1
Definition date:2016-07-07
Last modified:2016-10-07
Release date:2016-10-12
Identifier:(1~{S})-2-(1,3-benzothiazol-2-ylamino)-2-oxidanylidene-1-phenyl-ethanesulfonic acid
6VY
6VY
Name:(1~{S})-2-oxidanylidene-1-phenyl-2-phenylazanyl-ethanesulfonic acid
Formula:C14 H13 N O4 S
SMILES:O[S](=O)(=O)[CH](C(=O)Nc1ccccc1)c2ccccc2
InChi:InChI=1S/C14H13NO4S/c16-14(15-12-9-5-2-6-10-12)13(20(17,18)19)11-7-3-1-4-8-11/h1-10,13H,(H,15,16)(H,17,18,19)/t13-/m0/s1
Definition date:2016-07-07
Last modified:2016-10-07
Release date:2016-10-12
Identifier:(1~{S})-2-oxidanylidene-1-phenyl-2-phenylazanyl-ethanesulfonic acid
6WJ
6WJ
Name:1-(cyclopropylmethyl)-6-[[(1-methylcyclopropyl)amino]-bis(oxidanyl)-$l^{4}-sulfanyl]-3-[(2-methyl-1,3-thiazol-5-yl)methyl]quinazoline-2,4-dione
Formula:C21 H26 N4 O4 S2
SMILES:Cc1ncc(s1)CN2C(=O)c3cc(ccc3N(C2=O)CC4CC4)S(NC5(CC5)C)(O)O
InChi:InChI=1S/C21H26N4O4S2/c1-13-22-10-15(30-13)12-25-19(26)17-9-16(31(28,29)23-21(2)7-8-21)5-6-18(17)24(20(25)27)11-14-3-4-14/h5-6,9-10,14,23,28-29H,3-4,7-8,11-12H2,1-2H3
Definition date:2016-07-11
Last modified:2016-10-07
Release date:2016-10-12
Identifier:1-(cyclopropylmethyl)-6-[[(1-methylcyclopropyl)amino]-bis(oxidanyl)-$l^{4}-sulfanyl]-3-[(2-methyl-1,3-thiazol-5-yl)methyl]quinazoline-2,4-dione
71W
71W
Name:(1S,3aR,6aR)-5-hexyl-4-phenyl-3a-(1-phenylethenyl)-1,2,3,3a,6,6a-hexahydropentalen-1-ol
Formula:C28 H34 O
SMILES:OC1CCC2(C1CC(CCCCCC)=C2c3ccccc3)/C(c4ccccc4)=C
InChi:InChI=1S/C28H34O/c1-3-4-5-8-17-24-20-25-26(29)18-19-28(25,21(2)22-13-9-6-10-14-22)27(24)23-15-11-7-12-16-23/h6-7,9-16,25-26,29H,2-5,8,17-20H2,1H3/t25-,26-,28-/m0/s1
Definition date:2016-08-15
Last modified:2016-10-07
Release date:2016-10-12
Identifier:(1S,3aR,6aR)-5-hexyl-4-phenyl-3a-(1-phenylethenyl)-1,2,3,3a,6,6a-hexahydropentalen-1-ol
76M
76M
Name:[(2~{S},5~{R})-1-[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]-5-azaniumyl-6-oxidanyl-6-oxidanylidene-hexan-2-yl]-(2-methylpropyl)azanium
Formula:C19 H33 N7 O5
SMILES:CC(C)C[NH2+][CH](CC[CH]([NH3+])C(O)=O)C[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)ncnc23
InChi:InChI=1S/C19H31N7O5/c1-9(2)6-22-10(3-4-11(20)19(29)30)5-12-14(27)15(28)18(31-12)26-8-25-13-16(21)23-7-24-17(13)26/h7-12,14-15,18,22,27-28H,3-6,20H2,1-2H3,(H,29,30)(H2,21,23,24)/p+2/t10-,11+,12+,14+,15+,18+/m0/s1
Definition date:2016-09-06
Last modified:2016-10-07
Release date:2016-10-12
Identifier:[(2~{S},5~{R})-1-[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]-5-azaniumyl-6-oxidanyl-6-oxidanylidene-hexan-2-yl]-(2-methylpropyl)azanium
B9P
B9P
Name:1-biotinylpyrene
Formula:C26 H24 N2 O2 S
SMILES:O=C(CCCCC1C2C(CS1)NC(N2)=O)c3c5c6c(cc3)ccc4c6c(ccc4)cc5
InChi: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/h3-5,8-13,20,22,25H,1-2,6-7,14H2,(H2,27,28,30)/t20-,22-,25-/m0/s1
Definition date:2016-03-15
Last modified:2016-10-07
Release date:2016-10-12
Identifier:(3aS,4S,6aR)-4-[5-oxo-5-(pyren-1-yl)pentyl]tetrahydro-1H-thieno[3,4-d]imidazol-2(3H)-one
6JD
6JD
Name:4-(4-hydroxyphenyl)sulfonylphenol
Formula:C12 H10 O4 S
SMILES:Oc1ccc(cc1)[S](=O)(=O)c2ccc(O)cc2
InChi:InChI=1S/C12H10O4S/c13-9-1-5-11(6-2-9)17(15,16)12-7-3-10(14)4-8-12/h1-8,13-14H
Definition date:2016-05-26
Last modified:2016-10-07
Release date:2016-10-12
Identifier:4-(4-hydroxyphenyl)sulfonylphenol
6M6
6M6
Name:S-[(2-phenylethyl)carbamothioyl]-L-cysteine
Formula:C12 H16 N2 O2 S2
SMILES:S(C(NCCc1ccccc1)=S)CC(C(O)=O)N
InChi:InChI=1S/C12H16N2O2S2/c13-10(11(15)16)8-18-12(17)14-7-6-9-4-2-1-3-5-9/h1-5,10H,6-8,13H2,(H,14,17)(H,15,16)/t10-/m0/s1
Definition date:2016-05-05
Last modified:2016-10-07
Release date:2016-10-12
Identifier:S-[(2-phenylethyl)carbamothioyl]-L-cysteine
DQP
DQP
Name:{5-chloro-2-[(pentabromobenzyl)carbamoyl]phenoxy}acetic acid
Formula:C16 H9 Br5 Cl N O4
SMILES:Brc1c(c(Br)c(Br)c(Br)c1Br)CNC(=O)c2ccc(Cl)cc2OCC(=O)O
InChi:InChI=1S/C16H9Br5ClNO4/c17-11-8(12(18)14(20)15(21)13(11)19)4-23-16(26)7-2-1-6(22)3-9(7)27-5-10(24)25/h1-3H,4-5H2,(H,23,26)(H,24,25)
Definition date:2015-01-15
Last modified:2016-10-07
Release date:2016-10-12
Identifier:{5-chloro-2-[(pentabromobenzyl)carbamoyl]phenoxy}acetic acid
4G9
4G9
Name:2-chloro-N-[4-chloro-3-(dimethylsulfamoyl)phenyl]acetamide
Formula:C10 H12 Cl2 N2 O3 S
SMILES:Clc1c(cc(cc1)NC(=O)CCl)S(=O)(N(C)C)=O
InChi:InChI=1S/C10H12Cl2N2O3S/c1-14(2)18(16,17)9-5-7(3-4-8(9)12)13-10(15)6-11/h3-5H,6H2,1-2H3,(H,13,15)
Definition date:2015-03-17
Last modified:2016-10-07
Release date:2016-10-12
Identifier:2-chloro-N-[4-chloro-3-(dimethylsulfamoyl)phenyl]acetamide
4GB
4GB
Name:N-{5-(azepan-1-ylsulfonyl)-2-[(ethylsulfanyl)methoxy]phenyl}acetamide
Formula:C17 H26 N2 O4 S2
SMILES:O=S(c1ccc(OCSCC)c(c1)NC(=O)C)(=O)N2CCCCCC2
InChi:InChI=1S/C17H26N2O4S2/c1-3-24-13-23-17-9-8-15(12-16(17)18-14(2)20)25(21,22)19-10-6-4-5-7-11-19/h8-9,12H,3-7,10-11,13H2,1-2H3,(H,18,20)
Definition date:2015-03-17
Last modified:2016-10-07
Release date:2016-10-12
Identifier:N-{5-(azepan-1-ylsulfonyl)-2-[(ethylsulfanyl)methoxy]phenyl}acetamide
4GG
4GG
Name:2-(ethylsulfanyl)-N-methyl-N-[(1-phenyl-1H-pyrazol-4-yl)methyl]acetamide
Formula:C15 H19 N3 O S
SMILES:O=C(CSCC)N(C)Cc1cn(nc1)c2ccccc2
InChi:InChI=1S/C15H19N3OS/c1-3-20-12-15(19)17(2)10-13-9-16-18(11-13)14-7-5-4-6-8-14/h4-9,11H,3,10,12H2,1-2H3
Definition date:2015-03-17
Last modified:2016-10-07
Release date:2016-10-12
Identifier:2-(ethylsulfanyl)-N-methyl-N-[(1-phenyl-1H-pyrazol-4-yl)methyl]acetamide
D9P
D9P
Name:1-desthiobiotinylpyrene
Formula:C26 H26 N2 O2
SMILES:O=C(c1ccc4c2c1ccc3c2c(ccc3)cc4)CCCCCC5NC(NC5C)=O
InChi:InChI=1S/C26H26N2O2/c1-16-22(28-26(30)27-16)8-3-2-4-9-23(29)20-14-12-19-11-10-17-6-5-7-18-13-15-21(20)25(19)24(17)18/h5-7,10-16,22H,2-4,8-9H2,1H3,(H2,27,28,30)/t16-,22+/m0/s1
Definition date:2016-03-15
Last modified:2016-10-07
Release date:2016-10-12
Identifier:(4S,5R)-4-methyl-5-[6-oxo-6-(pyren-1-yl)hexyl]imidazolidin-2-one
5P8
5P8
Name:(10R)-7-amino-12-fluoro-2,10,16-trimethyl-15-oxo-10,15,16,17-tetrahydro-2H-8,4-(metheno)pyrazolo[4,3-h][2,5,11]benzoxadiazacyclotetradecine-3-carbonitrile
Formula:C21 H19 F N6 O2
SMILES:C(#N)c4c3c1cc(c(nc1)N)OC(c2cc(ccc2C(N(Cc3nn4C)C)=O)F)C
InChi:InChI=1S/C21H19FN6O2/c1-11-15-7-13(22)4-5-14(15)21(29)27(2)10-16-19(17(8-23)28(3)26-16)12-6-18(30-11)20(24)25-9-12/h4-7,9,11H,10H2,1-3H3,(H2,24,25)/t11-/m1/s1
Definition date:2014-01-15
Last modified:2016-10-04
Release date:2014-05-28
Identifier:(10R)-7-amino-12-fluoro-2,10,16-trimethyl-15-oxo-10,15,16,17-tetrahydro-2H-8,4-(metheno)pyrazolo[4,3-h][2,5,11]benzoxadiazacyclotetradecine-3-carbonitrile
ZJB
ZJB
Name:(2R,3R,4S,5R)-2-(3-AMINO-5-METHYL-1,4,5,6,8-PENTAAZAACENAPHTHYLEN-1(5H)-YL)-5-(HYDROXYMETHYL)TETRAHYDROFURAN-3,4-DIOL
Formula:C13 H16 N6 O4
SMILES:CN1N=C(N)c2cn([CH]3O[CH](CO)[CH](O)[CH]3O)c4ncnc1c24
InChi:InChI=1S/C13H16N6O4/c1-18-11-7-5(10(14)17-18)2-19(12(7)16-4-15-11)13-9(22)8(21)6(3-20)23-13/h2,4,6,8-9,13,20-22H,3H2,1H3,(H2,14,17)/t6-,8-,9-,13-/m1/s1
Definition date:2015-09-22
Last modified:2016-09-30
Release date:2016-10-05
MBL
MBL
Name:1-pentyl-4-phenyl-imidazol-2-amine
Formula:C14 H19 N3
SMILES:CCCCCn1cc(nc1N)c2ccccc2
InChi:InChI=1S/C14H19N3/c1-2-3-7-10-17-11-13(16-14(17)15)12-8-5-4-6-9-12/h4-6,8-9,11H,2-3,7,10H2,1H3,(H2,15,16)
Definition date:2015-09-29
Last modified:2016-09-30
Release date:2016-10-05
Identifier:1-pentyl-4-phenyl-imidazol-2-amine
JG8
JG8
Name:BENZOFURO[3,2-D]PYRIMIDIN-4(3H)-ONE
Formula:C10 H6 N2 O2
SMILES:O=C1NC=Nc2c1oc3ccccc23
InChi:InChI=1S/C10H6N2O2/c13-10-9-8(11-5-12-10)6-3-1-2-4-7(6)14-9/h1-5H,(H,11,12,13)
Definition date:2015-09-22
Last modified:2016-09-30
Release date:2016-10-05
Identifier:3H-[1]benzofuro[3,2-d]pyrimidin-4-one
UX0
UX0
Name:(1S,2R,3R,5R)-3-(HYDROXYMETHYL)-5-((5-METHOXYQUINAZOLIN-4-YL)AMINO)CYCLOPENTANE-1,2-DIOL
Formula:C15 H19 N3 O4
SMILES:COc1cccc2ncnc(N[CH]3C[CH](CO)[CH](O)[CH]3O)c12
InChi:InChI=1S/C15H19N3O4/c1-22-11-4-2-3-9-12(11)15(17-7-16-9)18-10-5-8(6-19)13(20)14(10)21/h2-4,7-8,10,13-14,19-21H,5-6H2,1H3,(H,16,17,18)/t8-,10-,13-,14+/m1/s1
Definition date:2015-09-22
Last modified:2016-09-30
Release date:2016-10-05
Identifier:(1S,2R,3R,5R)-3-(hydroxymethyl)-5-[(5-methoxyquinazolin-4-yl)amino]cyclopentane-1,2-diol
NZN
NZN
Name:N-Ethyl 4-((1-cycloheptyl-1,2-dihydropyrazol-3-one-5-yl)-amino)-4-oxo-butanamide
Formula:C16 H26 N4 O3
SMILES:O=C(NCC)CCC(NC=1N(NC(C=1)=O)C2CCCCCC2)=O
InChi:InChI=1S/C16H26N4O3/c1-2-17-14(21)9-10-15(22)18-13-11-16(23)19-20(13)12-7-5-3-4-6-8-12/h11-12H,2-10H2,1H3,(H,17,21)(H,18,22)(H,19,23)
Definition date:2016-03-24
Last modified:2016-09-30
Release date:2016-10-05
Identifier:N~1~-(2-cycloheptyl-5-oxo-2,5-dihydro-1H-pyrazol-3-yl)-N~4~-ethylbutanediamide
KC7
KC7
Name:(1R,2S,3R,5R)-3-((5-(benzyloxy)quinazolin-4-yl)amino)-5-(hydroxymethyl)cyclopentane-1,2-diol
Formula:C21 H23 N3 O4
SMILES:OC[CH]1C[CH](Nc2ncnc3cccc(OCc4ccccc4)c23)[CH](O)[CH]1O
InChi:InChI=1S/C21H23N3O4/c25-10-14-9-16(20(27)19(14)26)24-21-18-15(22-12-23-21)7-4-8-17(18)28-11-13-5-2-1-3-6-13/h1-8,12,14,16,19-20,25-27H,9-11H2,(H,22,23,24)/t14-,16-,19-,20+/m1/s1
Definition date:2015-09-22
Last modified:2016-09-30
Release date:2016-10-05
Identifier:(1S,2R,3R,5R)-3-(hydroxymethyl)-5-[(5-phenylmethoxyquinazolin-4-yl)amino]cyclopentane-1,2-diol
N8Y
N8Y
Name:6-methoxyquinazolin-4-amine
Formula:C9 H9 N3 O
SMILES:COc1ccc2ncnc(N)c2c1
InChi:InChI=1S/C9H9N3O/c1-13-6-2-3-8-7(4-6)9(10)12-5-11-8/h2-5H,1H3,(H2,10,11,12)
Definition date:2015-09-23
Last modified:2016-09-30
Release date:2016-10-05
Identifier:6-methoxyquinazolin-4-amine
SBK
SBK
Name:Triclopyr
Formula:C7 H4 Cl3 N O3
SMILES:OC(=O)COc1nc(Cl)c(Cl)cc1Cl
InChi:InChI=1S/C7H4Cl3NO3/c8-3-1-4(9)7(11-6(3)10)14-2-5(12)13/h1H,2H2,(H,12,13)
Definition date:2016-05-26
Last modified:2016-09-30
Release date:2016-10-05
Identifier:2-[3,5,6-tris(chloranyl)pyridin-2-yl]oxyethanoic acid
7AR
7AR
Name:(2R)-2-(5,6-dichloro-1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)-3-phenylpropanoic acid
Formula:C17 H11 Cl2 N O4
SMILES:c3cccc(CC(N2C(c1c(cc(c(Cl)c1)Cl)C2=O)=O)C(=O)O)c3
InChi:InChI=1S/C17H11Cl2NO4/c18-12-7-10-11(8-13(12)19)16(22)20(15(10)21)14(17(23)24)6-9-4-2-1-3-5-9/h1-5,7-8,14H,6H2,(H,23,24)/t14-/m1/s1
Definition date:2016-09-26
Last modified:2016-09-30
Release date:2016-10-05
Identifier:(2R)-2-(5,6-dichloro-1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)-3-phenylpropanoic acid
6B7
6B7
Name:(2~{R},3~{R},4~{R})-4-methyl-3-(2-oxidanylidene-2-propoxy-ethyl)sulfanyl-5-[(2~{S},3~{R})-3-oxidanyl-1-oxidanylidene-butan-2-yl]-3,4-dihydro-2~{H}-pyrrole-2-carboxylic acid
Formula:C15 H23 N O6 S
SMILES:CCCOC(=O)CS[CH]1[CH](C)C(=N[CH]1C(O)=O)[CH](C=O)[CH](C)O
InChi:InChI=1S/C15H23NO6S/c1-4-5-22-11(19)7-23-14-8(2)12(10(6-17)9(3)18)16-13(14)15(20)21/h6,8-10,13-14,18H,4-5,7H2,1-3H3,(H,20,21)/t8-,9-,10-,13+,14-/m1/s1
Definition date:2016-03-01
Last modified:2016-09-30
Release date:2016-10-05
Identifier:(2~{R},3~{R},4~{R})-4-methyl-3-(2-oxidanylidene-2-propoxy-ethyl)sulfanyl-5-[(2~{S},3~{R})-3-oxidanyl-1-oxidanylidene-butan-2-yl]-3,4-dihydro-2~{H}-pyrrole-2-carboxylic acid

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数据于2024-07-31公开中

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