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T8A
T8A
Name:1-[(4S)-4-phenyl-3,4-dihydroisoquinolin-2(1H)-yl]ethan-1-one
Formula:C17 H17 N O
SMILES:c2cc3C(c1ccccc1)CN(C(C)=O)Cc3cc2
InChi:InChI=1S/C17H17NO/c1-13(19)18-11-15-9-5-6-10-16(15)17(12-18)14-7-3-2-4-8-14/h2-10,17H,11-12H2,1H3/t17-/m0/s1
Definition date:2020-03-16
Last modified:2020-03-20
Release date:2020-03-25
Identifier:1-[(4S)-4-phenyl-3,4-dihydroisoquinolin-2(1H)-yl]ethan-1-one
T8D
T8D
Name:1-{4-[(5-chlorothiophen-2-yl)sulfonyl]piperazin-1-yl}ethan-1-one
Formula:C10 H13 Cl N2 O3 S2
SMILES:N1(CCN(CC1)C(C)=O)S(c2ccc(s2)Cl)(=O)=O
InChi:InChI=1S/C10H13ClN2O3S2/c1-8(14)12-4-6-13(7-5-12)18(15,16)10-3-2-9(11)17-10/h2-3H,4-7H2,1H3
Definition date:2020-03-16
Last modified:2020-03-20
Release date:2020-03-25
Identifier:1-{4-[(5-chlorothiophen-2-yl)sulfonyl]piperazin-1-yl}ethan-1-one
T8J
T8J
Name:1-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethan-1-one
Formula:C11 H14 N2 O2 S
SMILES:N1(CCN(CC1)C(C)=O)C(c2cccs2)=O
InChi:InChI=1S/C11H14N2O2S/c1-9(14)12-4-6-13(7-5-12)11(15)10-3-2-8-16-10/h2-3,8H,4-7H2,1H3
Definition date:2020-03-16
Last modified:2020-03-20
Release date:2020-03-25
Identifier:1-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethan-1-one
T8P
T8P
Name:1-[4-(4-methoxyphenyl)piperazin-1-yl]ethan-1-one
Formula:C13 H18 N2 O2
SMILES:N2(CCN(c1ccc(cc1)OC)CC2)C(=O)C
InChi:InChI=1S/C13H18N2O2/c1-11(16)14-7-9-15(10-8-14)12-3-5-13(17-2)6-4-12/h3-6H,7-10H2,1-2H3
Definition date:2020-03-16
Last modified:2020-03-20
Release date:2020-03-25
Identifier:1-[4-(4-methoxyphenyl)piperazin-1-yl]ethan-1-one
T8S
T8S
Name:1-acetyl-N-methyl-N-(propan-2-yl)piperidine-4-carboxamide
Formula:C12 H22 N2 O2
SMILES:N1(CCC(C(N(C(C)C)C)=O)CC1)C(=O)C
InChi:InChI=1S/C12H22N2O2/c1-9(2)13(4)12(16)11-5-7-14(8-6-11)10(3)15/h9,11H,5-8H2,1-4H3
Definition date:2020-03-16
Last modified:2020-03-20
Release date:2020-03-25
Identifier:1-acetyl-N-methyl-N-(propan-2-yl)piperidine-4-carboxamide
T8V
T8V
Name:N-(2-chloropyridin-3-yl)acetamide
Formula:C7 H7 Cl N2 O
SMILES:n1cccc(c1Cl)NC(C)=O
InChi:InChI=1S/C7H7ClN2O/c1-5(11)10-6-3-2-4-9-7(6)8/h2-4H,1H3,(H,10,11)
Definition date:2020-03-16
Last modified:2020-03-20
Release date:2020-03-25
Identifier:N-(2-chloropyridin-3-yl)acetamide
T8Y
T8Y
Name:1,1'-(piperazine-1,4-diyl)di(ethan-1-one)
Formula:C8 H14 N2 O2
SMILES:N1(CCN(CC1)C(C)=O)C(=O)C
InChi:InChI=1S/C8H14N2O2/c1-7(11)9-3-5-10(6-4-9)8(2)12/h3-6H2,1-2H3
Definition date:2020-03-16
Last modified:2020-03-20
Release date:2020-03-25
Identifier:1,1'-(piperazine-1,4-diyl)di(ethan-1-one)
RM9
RM9
Name:(1aR,7bS)-5-fluoro-2-hydroxy-1,1a,2,7b-tetrahydrocyclopropa[c][1,2]benzoxaborinine-4-carboxylic acid
Formula:C10 H8 B F O4
SMILES:B1(Oc3c(C(O)=O)c(ccc3C2C1C2)F)O
InChi:InChI=1S/C10H8BFO4/c12-7-2-1-4-5-3-6(5)11(15)16-9(4)8(7)10(13)14/h1-2,5-6,15H,3H2,(H,13,14)/t5-,6-/m1/s1
Definition date:2019-11-24
Last modified:2020-03-20
Release date:2020-03-25
Identifier:(1aR,7bS)-5-fluoro-2-hydroxy-1,1a,2,7b-tetrahydrocyclopropa[c][1,2]benzoxaborinine-4-carboxylic acid
LWA
LWA
Name:(2~{S})-~{N}-(4-aminocarbonylphenyl)oxolane-2-carboxamide
Formula:C12 H14 N2 O3
SMILES:NC(=O)c1ccc(NC(=O)[CH]2CCCO2)cc1
InChi:InChI=1S/C12H14N2O3/c13-11(15)8-3-5-9(6-4-8)14-12(16)10-2-1-7-17-10/h3-6,10H,1-2,7H2,(H2,13,15)(H,14,16)/t10-/m0/s1
Definition date:2019-03-15
Last modified:2020-03-20
Release date:2020-03-25
Identifier:(2~{S})-~{N}-(4-aminocarbonylphenyl)oxolane-2-carboxamide
M3A
M3A
Name:5-amino-3-[(4-cyanophenyl)amino]-N-phenyl-1H-1,2,4-triazole-1-carboxamide
Formula:C16 H13 N7 O
SMILES:c1(ccc(C#N)cc1)Nc3nc(N)n(C(=O)Nc2ccccc2)n3
InChi:InChI=1S/C16H13N7O/c17-10-11-6-8-13(9-7-11)19-15-21-14(18)23(22-15)16(24)20-12-4-2-1-3-5-12/h1-9H,(H,20,24)(H3,18,19,21,22)
Definition date:2019-03-19
Last modified:2020-03-20
Release date:2020-03-25
Identifier:5-amino-3-[(4-cyanophenyl)amino]-N-phenyl-1H-1,2,4-triazole-1-carboxamide
M3J
M3J
Name:6-bromo-N~2~-phenylquinazoline-2,4-diamine
Formula:C14 H11 Br N4
SMILES:c3cc(Nc2nc1ccc(Br)cc1c(N)n2)ccc3
InChi:InChI=1S/C14H11BrN4/c15-9-6-7-12-11(8-9)13(16)19-14(18-12)17-10-4-2-1-3-5-10/h1-8H,(H3,16,17,18,19)
Definition date:2019-03-20
Last modified:2020-03-20
Release date:2020-03-25
Identifier:6-bromo-N~2~-phenylquinazoline-2,4-diamine
QNA
QNA
Name:(1~{a}~{R},7~{b}~{S})-5-fluoranyl-2,2-bis(oxidanyl)-1~{a},7~{b}-dihydro-1~{H}-cyclopropa[c][1,2]benzoxaborinine-4-carboxylic acid
Formula:C10 H9 B F O5
SMILES:OC(=O)c1c(F)ccc2[CH]3C[CH]3[B-](O)(O)Oc12
InChi:InChI=1S/C10H9BFO5/c12-7-2-1-4-5-3-6(5)11(15,16)17-9(4)8(7)10(13)14/h1-2,5-6,15-16H,3H2,(H,13,14)/q-1/t5-,6-/m1/s1
Definition date:2019-11-24
Last modified:2020-03-20
Release date:2020-03-25
Identifier:(2~{S},4~{R})-9-fluoranyl-5,5-bis(oxidanyl)-6-oxa-5-boranuidatricyclo[5.4.0.0^{2,4}]undeca-1(11),7,9-triene-8-carboxylic acid
M3Y
M3Y
Name:5-amino-N-phenyl-3-[(4-sulfamoylphenyl)amino]-1H-1,2,4-triazole-1-carboxamide
Formula:C15 H15 N7 O3 S
SMILES:c3c(ccc(Nc2nc(N)n(C(Nc1ccccc1)=O)n2)c3)S(N)(=O)=O
InChi:InChI=1S/C15H15N7O3S/c16-13-20-14(18-11-6-8-12(9-7-11)26(17,24)25)21-22(13)15(23)19-10-4-2-1-3-5-10/h1-9H,(H,19,23)(H2,17,24,25)(H3,16,18,20,21)
Definition date:2019-03-21
Last modified:2020-03-20
Release date:2020-03-25
Identifier:5-amino-N-phenyl-3-[(4-sulfamoylphenyl)amino]-1H-1,2,4-triazole-1-carboxamide
M4G
M4G
Name:[4-({5-amino-3-[(4-sulfamoylphenyl)amino]-1H-1,2,4-triazole-1-carbonyl}amino)phenoxy]acetic acid
Formula:C17 H17 N7 O6 S
SMILES:O(c3ccc(NC(n1nc(nc1N)Nc2ccc(cc2)S(N)(=O)=O)=O)cc3)CC(O)=O
InChi:InChI=1S/C17H17N7O6S/c18-15-22-16(20-10-3-7-13(8-4-10)31(19,28)29)23-24(15)17(27)21-11-1-5-12(6-2-11)30-9-14(25)26/h1-8H,9H2,(H,21,27)(H,25,26)(H2,19,28,29)(H3,18,20,22,23)
Definition date:2019-03-21
Last modified:2020-03-20
Release date:2020-03-25
Identifier:[4-({5-amino-3-[(4-sulfamoylphenyl)amino]-1H-1,2,4-triazole-1-carbonyl}amino)phenoxy]acetic acid
M4P
M4P
Name:[4-({5-amino-3-[(4-cyanophenyl)amino]-1H-1,2,4-triazole-1-carbonyl}amino)phenoxy]acetic acid
Formula:C18 H15 N7 O4
SMILES:OC(COc1ccc(cc1)NC(n3c(nc(Nc2ccc(C#N)cc2)n3)N)=O)=O
InChi:InChI=1S/C18H15N7O4/c19-9-11-1-3-12(4-2-11)21-17-23-16(20)25(24-17)18(28)22-13-5-7-14(8-6-13)29-10-15(26)27/h1-8H,10H2,(H,22,28)(H,26,27)(H3,20,21,23,24)
Definition date:2019-03-22
Last modified:2020-03-20
Release date:2020-03-25
Identifier:[4-({5-amino-3-[(4-cyanophenyl)amino]-1H-1,2,4-triazole-1-carbonyl}amino)phenoxy]acetic acid
M57
M57
Name:2-[4-({5-amino-3-[(4-sulfamoylphenyl)amino]-1H-1,2,4-triazole-1-carbonyl}amino)phenyl]-1,3-oxazole-4-carboxylic acid
Formula:C19 H16 N8 O6 S
SMILES:OC(=O)c1nc(oc1)c2ccc(cc2)NC(n3nc(nc3N)Nc4ccc(cc4)S(N)(=O)=O)=O
InChi:InChI=1S/C19H16N8O6S/c20-17-25-18(22-11-5-7-13(8-6-11)34(21,31)32)26-27(17)19(30)23-12-3-1-10(2-4-12)15-24-14(9-33-15)16(28)29/h1-9H,(H,23,30)(H,28,29)(H2,21,31,32)(H3,20,22,25,26)
Definition date:2019-03-25
Last modified:2020-03-20
Release date:2020-03-25
Identifier:2-[4-({5-amino-3-[(4-sulfamoylphenyl)amino]-1H-1,2,4-triazole-1-carbonyl}amino)phenyl]-1,3-oxazole-4-carboxylic acid
J05
J05
Name:1-[[1-[(4-bromophenyl)methyl]-1,2,3-triazol-4-yl]methylamino]-2-methyl-1-oxidanylidene-propane-2-sulfonic acid
Formula:C14 H17 Br N4 O4 S
SMILES:CC(C)(C(=O)NCc1cn(Cc2ccc(Br)cc2)nn1)[S](O)(=O)=O
InChi:InChI=1S/C14H17BrN4O4S/c1-14(2,24(21,22)23)13(20)16-7-12-9-19(18-17-12)8-10-3-5-11(15)6-4-10/h3-6,9H,7-8H2,1-2H3,(H,16,20)(H,21,22,23)
Definition date:2019-01-08
Last modified:2020-03-20
Release date:2020-03-25
Identifier:1-[[1-[(4-bromophenyl)methyl]-1,2,3-triazol-4-yl]methylamino]-2-methyl-1-oxidanylidene-propane-2-sulfonic acid
BQU
BQU
Name:3-[2-azanyl-5-[2-(phenoxymethyl)-1,3-thiazol-4-yl]phenyl]propanoic acid
Formula:C19 H18 N2 O3 S
SMILES:Nc1ccc(cc1CCC(O)=O)c2csc(COc3ccccc3)n2
InChi:InChI=1S/C19H18N2O3S/c20-16-8-6-14(10-13(16)7-9-19(22)23)17-12-25-18(21-17)11-24-15-4-2-1-3-5-15/h1-6,8,10,12H,7,9,11,20H2,(H,22,23)
Definition date:2019-03-05
Last modified:2020-03-20
Release date:2020-03-25
Identifier:3-[2-azanyl-5-[2-(phenoxymethyl)-1,3-thiazol-4-yl]phenyl]propanoic acid
BS0
BS0
Name:6-[2-(phenoxymethyl)-1,3-thiazol-4-yl]-3,4-dihydro-1H-quinolin-2-one
Formula:C19 H16 N2 O2 S
SMILES:O=C1CCc2cc(ccc2N1)c3csc(COc4ccccc4)n3
InChi:InChI=1S/C19H16N2O2S/c22-18-9-7-13-10-14(6-8-16(13)20-18)17-12-24-19(21-17)11-23-15-4-2-1-3-5-15/h1-6,8,10,12H,7,9,11H2,(H,20,22)
Definition date:2019-03-05
Last modified:2020-03-20
Release date:2020-03-25
Identifier:6-[2-(phenoxymethyl)-1,3-thiazol-4-yl]-3,4-dihydro-1~{H}-quinolin-2-one
DO9
DO9
Name:1-(4-cyanophenyl)-3-[[3-(2-cyclopropylethynyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl]thiourea
Formula:C19 H15 N5 S2
SMILES:S=C(NCc1cnc2scc(C#CC3CC3)n12)Nc4ccc(cc4)C#N
InChi:InChI=1S/C19H15N5S2/c20-9-14-3-6-15(7-4-14)23-18(25)21-10-17-11-22-19-24(17)16(12-26-19)8-5-13-1-2-13/h3-4,6-7,11-13H,1-2,10H2,(H2,21,23,25)
Definition date:2019-08-20
Last modified:2020-03-20
Release date:2020-03-25
Identifier:1-(4-cyanophenyl)-3-[[3-(2-cyclopropylethynyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl]thiourea
DU6
DU6
Name:1-(4-cyanophenyl)-3-[[3-(2-cyclopropylethynyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl]urea
Formula:C19 H15 N5 O S
SMILES:O=C(NCc1cnc2scc(C#CC3CC3)n12)Nc4ccc(cc4)C#N
InChi:InChI=1S/C19H15N5OS/c20-9-14-3-6-15(7-4-14)23-18(25)21-10-17-11-22-19-24(17)16(12-26-19)8-5-13-1-2-13/h3-4,6-7,11-13H,1-2,10H2,(H2,21,23,25)
Definition date:2019-08-27
Last modified:2020-03-20
Release date:2020-03-25
Identifier:1-(4-cyanophenyl)-3-[[3-(2-cyclopropylethynyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl]urea
DYC
DYC
Name:3-(4-bromophenyl)imidazo[2,1-b][1,3]thiazole
Formula:C11 H7 Br N2 S
SMILES:Brc1ccc(cc1)c2csc3nccn23
InChi:InChI=1S/C11H7BrN2S/c12-9-3-1-8(2-4-9)10-7-15-11-13-5-6-14(10)11/h1-7H
Definition date:2019-09-18
Last modified:2020-03-20
Release date:2020-03-25
Identifier:3-(4-bromophenyl)imidazo[2,1-b][1,3]thiazole
DJ0
DJ0
Name:3-[3,5-bis(fluoranyl)-2-phenylmethoxy-phenyl]propanal
Formula:C16 H14 F2 O2
SMILES:Fc1cc(F)c(OCc2ccccc2)c(CCC=O)c1
InChi:InChI=1S/C16H14F2O2/c17-14-9-13(7-4-8-19)16(15(18)10-14)20-11-12-5-2-1-3-6-12/h1-3,5-6,8-10H,4,7,11H2
Definition date:2019-07-31
Last modified:2020-03-20
Release date:2020-03-25
Identifier:3-[3,5-bis(fluoranyl)-2-phenylmethoxy-phenyl]propanal
DJC
DJC
Name:3-[4-[5-fluoranyl-2-(trifluoromethyl)phenyl]phenyl]propanal
Formula:C16 H12 F4 O
SMILES:Fc1ccc(c(c1)c2ccc(CCC=O)cc2)C(F)(F)F
InChi:InChI=1S/C16H12F4O/c17-13-7-8-15(16(18,19)20)14(10-13)12-5-3-11(4-6-12)2-1-9-21/h3-10H,1-2H2
Definition date:2019-07-31
Last modified:2020-03-20
Release date:2020-03-25
Identifier:3-[4-[5-fluoranyl-2-(trifluoromethyl)phenyl]phenyl]propanal
M6O
M6O
Name:lauric acid functionalized hexamolybdoaluminate
Formula:C16 H30 Al Mo6 N O25
SMILES:O.O.O.O.O.O.O.O.O.O.O.O.CCCCCCCCCCCC(=O)N[C]12C[O]34[Mo]5O[Mo]36O[Mo]7O[Mo]89O[Mo]%10(O8)O[Mo]%11(O5)O[Al]4(O6)([O]79C1)[O]%10%11C2
InChi:InChI=1S/C16H30NO4.Al.6Mo.12H2O.9O/c1-2-3-4-5-6-7-8-9-10-11-15(21)17-16(12-18,13-19)14-20
Definition date:2020-01-23
Last modified:2020-03-13
Release date:2020-03-18

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数据于2024-07-31公开中

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