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KRZ
KRZ
Name:(2~{S})-2-[[(3~{S})-3-[3-[(4-iodophenyl)carbonylamino]propanoylamino]-4-oxidanyl-4-oxidanylidene-butyl]carbamoylamino]pentanedioic acid
Formula:C20 H25 I N4 O9
SMILES:OC(=O)CC[CH](NC(=O)NCC[CH](NC(=O)CCNC(=O)c1ccc(I)cc1)C(O)=O)C(O)=O
InChi:InChI=1S/C20H25IN4O9/c21-12-3-1-11(2-4-12)17(29)22-10-8-15(26)24-14(19(32)33)7-9-23-20(34)25-13(18(30)31)5-6-16(27)28/h1-4,13-14H,5-10H2,(H,22,29)(H,24,26)(H,27,28)(H,30,31)(H,32,33)(H2,23,25,34)/t13-,14-/m0/s1
Definition date:2019-06-19
Last modified:2020-05-08
Release date:2020-05-13
Identifier:(2~{S})-2-[[(3~{S})-3-[3-[(4-iodophenyl)carbonylamino]propanoylamino]-4-oxidanyl-4-oxidanylidene-butyl]carbamoylamino]pentanedioic acid
LXW
LXW
Name:(2~{S})-1-[(2~{R})-2-azanyl-3,3-diphenyl-propanoyl]-~{N}-(pyridin-4-ylmethyl)pyrrolidine-2-carboxamide
Formula:C26 H28 N4 O2
SMILES:N[CH](C(c1ccccc1)c2ccccc2)C(=O)N3CCC[CH]3C(=O)NCc4ccncc4
InChi:InChI=1S/C26H28N4O2/c27-24(23(20-8-3-1-4-9-20)21-10-5-2-6-11-21)26(32)30-17-7-12-22(30)25(31)29-18-19-13-15-28-16-14-19/h1-6,8-11,13-16,22-24H,7,12,17-18,27H2,(H,29,31)/t22-,24+/m0/s1
Definition date:2019-09-27
Last modified:2020-05-08
Release date:2020-05-13
Identifier:(2~{S})-1-[(2~{R})-2-azanyl-3,3-diphenyl-propanoyl]-~{N}-(pyridin-4-ylmethyl)pyrrolidine-2-carboxamide
M6Q
M6Q
Name:(2~{S})-1-[(2~{R})-2-azanyl-3-phenyl-propanoyl]-~{N}-[(2-azanylpyridin-4-yl)methyl]pyrrolidine-2-carboxamide
Formula:C20 H25 N5 O2
SMILES:N[CH](Cc1ccccc1)C(=O)N2CCC[CH]2C(=O)NCc3ccnc(N)c3
InChi:InChI=1S/C20H25N5O2/c21-16(11-14-5-2-1-3-6-14)20(27)25-10-4-7-17(25)19(26)24-13-15-8-9-23-18(22)12-15/h1-3,5-6,8-9,12,16-17H,4,7,10-11,13,21H2,(H2,22,23)(H,24,26)/t16-,17+/m1/s1
Definition date:2019-10-03
Last modified:2020-05-08
Release date:2020-05-13
Identifier:(2~{S})-1-[(2~{R})-2-azanyl-3-phenyl-propanoyl]-~{N}-[(2-azanylpyridin-4-yl)methyl]pyrrolidine-2-carboxamide
N9A
N9A
Name:(3S,5S)-5-[(2R)-2-amino-2-carboxyethyl]-1-(3-ethylphenyl)pyrazolidine-3-carboxylic acid
Formula:C15 H21 N3 O4
SMILES:C(O)(C(CC1CC(C(=O)O)NN1c2cc(CC)ccc2)N)=O
InChi:InChI=1S/C15H21N3O4/c1-2-9-4-3-5-10(6-9)18-11(7-12(16)14(19)20)8-13(17-18)15(21)22/h3-6,11-13,17H,2,7-8,16H2,1H3,(H,19,20)(H,21,22)/t11-,12+,13-/m0/s1
Definition date:2019-05-08
Last modified:2020-05-08
Release date:2020-05-13
Identifier:(3S,5S)-5-[(2R)-2-amino-2-carboxyethyl]-1-(3-ethylphenyl)pyrazolidine-3-carboxylic acid
N9D
N9D
Name:(3R,5S)-5-[(2R)-2-amino-2-carboxyethyl]-1-(4-propylphenyl)pyrazolidine-3-carboxylic acid
Formula:C16 H23 N3 O4
SMILES:c2c(ccc(N1C(CC(C(O)=O)N)CC(C(=O)O)N1)c2)CCC
InChi:InChI=1S/C16H23N3O4/c1-2-3-10-4-6-11(7-5-10)19-12(8-13(17)15(20)21)9-14(18-19)16(22)23/h4-7,12-14,18H,2-3,8-9,17H2,1H3,(H,20,21)(H,22,23)/t12-,13+,14+/m0/s1
Definition date:2019-05-08
Last modified:2020-05-08
Release date:2020-05-13
Identifier:(3R,5S)-5-[(2R)-2-amino-2-carboxyethyl]-1-(4-propylphenyl)pyrazolidine-3-carboxylic acid
7MM
7MM
Name:methyl [(1S,2R)-2-{(1S)-2-(azetidin-1-yl)-1-(3-fluorophenyl)-1-[1-({1-[4-({1-[4-(piperidin-1-yl)butanoyl]azetidin-3-yl}sulfonyl)phenyl]azetidin-3-yl}methyl)piperidin-4-yl]ethyl}cyclopentyl]carbamate
Formula:C45 H65 F N6 O5 S
SMILES:C8C(C(c1cccc(c1)F)(CN2CCC2)C3CCN(CC3)CC4CN(C4)c5ccc(cc5)S(C6CN(C6)C(CCCN7CCCCC7)=O)(=O)=O)C(CC8)NC(=O)OC
InChi:InChI=1S/C45H65FN6O5S/c1-57-44(54)47-42-12-6-11-41(42)45(33-50-23-8-24-50,36-9-5-10-37(46)27-36)35-18-25-49(26-19-35)28-34-29-51(30-34)38-14-16-39(17-15-38)58(55,56)40-31-52(32-40)43(53)13-7-22-48-20-3-2-4-21-48/h5,9-10,14-17,27,34-35,40-42H,2-4,6-8,11-13,18-26,28-33H2,1H3,(H,47,54)/t41-,42-,45-/m0/s1
Definition date:2018-10-02
Last modified:2020-05-08
Release date:2020-05-13
Identifier:methyl [(1S,2R)-2-{(1S)-2-(azetidin-1-yl)-1-(3-fluorophenyl)-1-[1-({1-[4-({1-[4-(piperidin-1-yl)butanoyl]azetidin-3-yl}sulfonyl)phenyl]azetidin-3-yl}methyl)piperidin-4-yl]ethyl}cyclopentyl]carbamate
NN5
NN5
Name:[4-[[6-(3,5-dimethyl-4-oxidanyl-phenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]phenyl]-morpholin-4-yl-methanone
Formula:C25 H25 N5 O3
SMILES:Cc1cc(cc(C)c1O)c2ccc3nc(Nc4ccc(cc4)C(=O)N5CCOCC5)nn3c2
InChi:InChI=1S/C25H25N5O3/c1-16-13-20(14-17(2)23(16)31)19-5-8-22-27-25(28-30(22)15-19)26-21-6-3-18(4-7-21)24(32)29-9-11-33-12-10-29/h3-8,13-15,31H,9-12H2,1-2H3,(H,26,28)
Definition date:2019-12-06
Last modified:2020-05-08
Release date:2020-05-13
Identifier:[4-[[6-(3,5-dimethyl-4-oxidanyl-phenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]phenyl]-morpholin-4-yl-methanone
NV5
NV5
Name:2-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-~{N}-(4-pyridin-2-yloxyphenyl)ethanamide
Formula:C23 H18 N6 O2 S
SMILES:Cn1c2ccccc2c3nnc(SCC(=O)Nc4ccc(Oc5ccccn5)cc4)nc13
InChi:InChI=1S/C23H18N6O2S/c1-29-18-7-3-2-6-17(18)21-22(29)26-23(28-27-21)32-14-19(30)25-15-9-11-16(12-10-15)31-20-8-4-5-13-24-20/h2-13H,14H2,1H3,(H,25,30)
Definition date:2019-12-16
Last modified:2020-05-08
Release date:2020-05-13
Identifier:2-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-~{N}-(4-pyridin-2-yloxyphenyl)ethanamide
AF7
AF7
Name:(3alpha,8alpha,17alpha,18alpha)-3-(acetyloxy)-11-oxours-12-en-23-oic acid
Formula:C32 H48 O5
SMILES:C45C(C3C(C=C2C1C(C)C(CCC1(C)CCC2(C)C3(C)CC4)C)=O)(C)CCC(C5(C)C(O)=O)OC(=O)C
InChi:InChI=1S/C32H48O5/c1-18-9-12-28(4)15-16-30(6)21(25(28)19(18)2)17-22(34)26-29(5)13-11-24(37-20(3)33)32(8,27(35)36)23(29)10-14-31(26,30)7/h17-19,23-26H,9-16H2,1-8H3,(H,35,36)/t18-,19+,23-,24-,25+,26-,28-,29+,30-,31-,32-/m1/s1
Definition date:2017-07-14
Last modified:2020-05-08
Release date:2020-05-13
Identifier:(3alpha,8alpha,17alpha,18alpha)-3-(acetyloxy)-11-oxours-12-en-23-oic acid
PQT
PQT
Name:(3~{R})-1-(2-chlorophenyl)pyrrolidine-3-carboxylic acid
Formula:C11 H12 Cl N O2
SMILES:OC(=O)[CH]1CCN(C1)c2ccccc2Cl
InChi:InChI=1S/C11H12ClNO2/c12-9-3-1-2-4-10(9)13-6-5-8(7-13)11(14)15/h1-4,8H,5-7H2,(H,14,15)/t8-/m1/s1
Definition date:2020-04-27
Last modified:2020-05-08
Release date:2020-05-13
Identifier:(3~{R})-1-(2-chlorophenyl)pyrrolidine-3-carboxylic acid
PUE
PUE
Name:(3~{R})-1-phenylpyrrolidine-3-carboxylic acid
Formula:C11 H13 N O2
SMILES:OC(=O)[CH]1CCN(C1)c2ccccc2
InChi:InChI=1S/C11H13NO2/c13-11(14)9-6-7-12(8-9)10-4-2-1-3-5-10/h1-5,9H,6-8H2,(H,13,14)/t9-/m1/s1
Definition date:2020-04-27
Last modified:2020-05-08
Release date:2020-05-13
Identifier:(3~{R})-1-phenylpyrrolidine-3-carboxylic acid
QMD
QMD
Name:2-[oxidanyl-[(2~{R},3~{S},4~{S})-2,3,4-tris(oxidanyl)-5-[2,4,8-tris(oxidanylidene)-1,9-dihydropyrimido[4,5-b]quinolin-10-yl]pentoxy]phosphoryl]oxyprop-2-enoic acid
Formula:C19 H20 N3 O12 P
SMILES:C(C(O)C(CN2C=3C(=Cc1ccc(O)cc12)C(=O)NC(N=3)=O)O)(O)COP(O)(=O)OC(=C)C(O)=O
InChi:InChI=1S/C19H20N3O12P/c1-8(18(28)29)34-35(31,32)33-7-14(25)15(26)13(24)6-22-12-5-10(23)3-2-9(12)4-11-16(22)20-19(30)21-17(11)27/h2-5,13-15,23-26H,1,6-7H2,(H,28,29)(H,31,32)(H,21,27,30)/t13-,14+,15-/m0/s1
Definition date:2019-11-20
Last modified:2020-05-08
Release date:2020-05-13
Identifier:5-O-[(S)-[(1-carboxyethenyl)oxy](hydroxy)phosphoryl]-1-deoxy-1-(8-hydroxy-2,4-dioxo-3,4-dihydropyrimido[4,5-b]quinolin-10(2H)-yl)-D-ribitol
R2D
R2D
Name:[3-(4-chlorophenyl)[1,3]thiazolo[3,2-a]benzimidazol-2-yl]acetic acid
Formula:C17 H11 Cl N2 O2 S
SMILES:c32n(c1ccccc1n2)c(c(CC(=O)O)s3)c4ccc(cc4)Cl
InChi:InChI=1S/C17H11ClN2O2S/c18-11-7-5-10(6-8-11)16-14(9-15(21)22)23-17-19-12-3-1-2-4-13(12)20(16)17/h1-8H,9H2,(H,21,22)
Definition date:2020-01-27
Last modified:2020-05-08
Release date:2020-05-13
Identifier:[3-(4-chlorophenyl)[1,3]thiazolo[3,2-a]benzimidazol-2-yl]acetic acid
R5G
R5G
Name:N-hydroxy-1-{[4-(hydroxycarbamoyl)phenyl]methyl}-1H-indole-6-carboxamide
Formula:C17 H15 N3 O4
SMILES:c2cc1c(cc(C(=O)NO)cc1)n2Cc3ccc(C(NO)=O)cc3
InChi:InChI=1S/C17H15N3O4/c21-16(18-23)13-3-1-11(2-4-13)10-20-8-7-12-5-6-14(9-15(12)20)17(22)19-24/h1-9,23-24H,10H2,(H,18,21)(H,19,22)
Definition date:2020-01-30
Last modified:2020-05-08
Release date:2020-05-13
Identifier:N-hydroxy-1-{[4-(hydroxycarbamoyl)phenyl]methyl}-1H-indole-6-carboxamide
RG7
RG7
Name:5-(2,3-dichloro-4-{[(2S)-1,1,1-trifluoropropan-2-yl]sulfamoyl}phenyl)-4-(4-fluoropiperidine-1-carbonyl)-N-(2-hydroxy-2-methylpropyl)-1,3-thiazole-2-carboxamide
Formula:C23 H26 Cl2 F4 N4 O5 S2
SMILES:c3(c1c(nc(C(=O)NCC(C)(C)O)s1)C(N2CCC(CC2)F)=O)c(Cl)c(c(cc3)S(NC(C)C(F)(F)F)(=O)=O)Cl
InChi:InChI=1S/C23H26Cl2F4N4O5S2/c1-11(23(27,28)29)32-40(37,38)14-5-4-13(15(24)16(14)25)18-17(21(35)33-8-6-12(26)7-9-33)31-20(39-18)19(34)30-10-22(2,3)36/h4-5,11-12,32,36H,6-10H2,1-3H3,(H,30,34)/t11-/m0/s1
Definition date:2020-02-12
Last modified:2020-05-08
Release date:2020-05-13
Identifier:5-(2,3-dichloro-4-{[(2S)-1,1,1-trifluoropropan-2-yl]sulfamoyl}phenyl)-4-(4-fluoropiperidine-1-carbonyl)-N-(2-hydroxy-2-methylpropyl)-1,3-thiazole-2-carboxamide
CN0
CN0
Name:(2~{S},3~{R},4~{R},5~{S})-3,4,5-tris(oxidanyl)piperidine-2-carboxylic acid
Formula:C6 H11 N O5
SMILES:O[CH]1CN[CH]([CH](O)[CH]1O)C(O)=O
InChi:InChI=1S/C6H11NO5/c8-2-1-7-3(6(11)12)5(10)4(2)9/h2-5,7-10H,1H2,(H,11,12)/t2-,3-,4+,5+/m0/s1
Definition date:2019-05-09
Last modified:2020-05-08
Release date:2020-05-13
Identifier:(2~{S},3~{R},4~{R},5~{S})-3,4,5-tris(oxidanyl)piperidine-2-carboxylic acid
RWP
RWP
Name:methyl 4-[(trifluoroacetyl)amino]benzoate
Formula:C10 H8 F3 N O3
SMILES:c1cc(ccc1NC(=O)C(F)(F)F)C(=O)OC
InChi:InChI=1S/C10H8F3NO3/c1-17-8(15)6-2-4-7(5-3-6)14-9(16)10(11,12)13/h2-5H,1H3,(H,14,16)
Definition date:2020-02-28
Last modified:2020-05-08
Release date:2020-05-13
Identifier:methyl 4-[(trifluoroacetyl)amino]benzoate
CW6
CW6
Name:2-fluoranyl-4-[2-(4-hydroxyphenyl)propan-2-yl]phenol
Formula:C15 H15 F O2
SMILES:CC(C)(c1ccc(O)cc1)c2ccc(O)c(F)c2
InChi:InChI=1S/C15H15FO2/c1-15(2,10-3-6-12(17)7-4-10)11-5-8-14(18)13(16)9-11/h3-9,17-18H,1-2H3
Definition date:2019-05-22
Last modified:2020-05-08
Release date:2020-05-13
Identifier:2-fluoranyl-4-[2-(4-hydroxyphenyl)propan-2-yl]phenol
EW0
EW0
Name:7-chloranyl-4-[(3-methoxyphenyl)amino]-N-(4-methoxyphenyl)sulfonyl-1-methyl-indole-2-carboxamide
Formula:C24 H22 Cl N3 O5 S
SMILES:COc1ccc(cc1)[S](=O)(=O)NC(=O)c2cc3c(Nc4cccc(OC)c4)ccc(Cl)c3n2C
InChi:InChI=1S/C24H22ClN3O5S/c1-28-22(24(29)27-34(30,31)18-9-7-16(32-2)8-10-18)14-19-21(12-11-20(25)23(19)28)26-15-5-4-6-17(13-15)33-3/h4-14,26H,1-3H3,(H,27,29)
Definition date:2020-02-07
Last modified:2020-05-08
Release date:2020-05-13
Identifier:7-chloranyl-4-[(3-methoxyphenyl)amino]-~{N}-(4-methoxyphenyl)sulfonyl-1-methyl-indole-2-carboxamide
DLX
DLX
Name:2-[(2~{E},6~{E},10~{Z},14~{Z},18~{Z},23~{R})-3,7,11,15,19,23,27-heptamethyloctacosa-2,6,10,14,18-pentaenyl]naphthalene-1,4-dione
Formula:C45 H66 O2
SMILES:CC(C)CCC[CH](C)CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCC1=CC(=O)c2ccccc2C1=O
InChi:InChI=1S/C45H66O2/c1-34(2)17-11-18-35(3)19-12-20-36(4)21-13-22-37(5)23-14-24-38(6)25-15-26-39(7)27-16-28-40(8)31-32-41-33-44(46)42-29-9-10-30-43(42)45(41)47/h9-10,21,23,25,27,29-31,33-35H,11-20,22,24,26,28,32H2,1-8H3/b36-21-,37-23-,38-25-,39-27+,40-31+/t35-/m1/s1
Definition date:2019-08-15
Last modified:2020-05-08
Release date:2020-05-13
Identifier:2-[(2~{E},6~{E},10~{Z},14~{Z},18~{Z},23~{R})-3,7,11,15,19,23,27-heptamethyloctacosa-2,6,10,14,18-pentaenyl]naphthalene-1,4-dione
23T
23T
Name:2',3'-DIDEOXY-THYMIDINE-5'-TRIPHOSPHATE
Formula:C10 H17 N2 O13 P3
SMILES:CC1=CN([CH]2CC[CH](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)O2)C(=O)NC1=O
InChi:InChI=1S/C10H17N2O13P3/c1-6-4-12(10(14)11-9(6)13)8-3-2-7(23-8)5-22-27(18,19)25-28(20,21)24-26(15,16)17/h4,7-8H,2-3,5H2,1H3,(H,18,19)(H,20,21)(H,11,13,14)(H2,15,16,17)/t7-,8+/m0/s1
Definition date:2006-07-11
Last modified:2020-05-02
Identifier:(hydroxy-phosphonooxy-phosphoryl) [(2S,5R)-5-(5-methyl-2,4-dioxo-pyrimidin-1-yl)oxolan-2-yl]methyl hydrogen phosphate
JU8
JU8
Name:5-(1-methylindol-3-yl)pyrimidin-4-amine
Formula:C13 H12 N4
SMILES:Cn1cc(c2cncnc2N)c3ccccc13
InChi:InChI=1S/C13H12N4/c1-17-7-11(9-4-2-3-5-12(9)17)10-6-15-8-16-13(10)14/h2-8H,1H3,(H2,14,15,16)
Definition date:2019-03-28
Last modified:2020-05-01
Release date:2020-05-06
Identifier:5-(1-methylindol-3-yl)pyrimidin-4-amine
JWE
JWE
Name:5-bromanyl-2-(2-fluoranylpyridin-4-yl)-1,7-naphthyridin-8-amine
Formula:C13 H8 Br F N4
SMILES:Nc1ncc(Br)c2ccc(nc12)c3ccnc(F)c3
InChi:InChI=1S/C13H8BrFN4/c14-9-6-18-13(16)12-8(9)1-2-10(19-12)7-3-4-17-11(15)5-7/h1-6H,(H2,16,18)
Definition date:2019-04-05
Last modified:2020-05-01
Release date:2020-05-06
Identifier:5-bromanyl-2-(2-fluoranylpyridin-4-yl)-1,7-naphthyridin-8-amine
TV1
TV1
Name:N-{(1S)-7,7-dihydroxy-1-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]nonyl}-1-methylazetidine-3-carboxamide
Formula:C27 H37 N5 O4
SMILES:c1ccc2c(c1)cc(c(n2)OC)c3cnc(n3)C(CCCCCC(CC)(O)O)NC(C4CN(C4)C)=O
InChi:InChI=1S/C27H37N5O4/c1-4-27(34,35)13-9-5-6-12-22(30-25(33)19-16-32(2)17-19)24-28-15-23(29-24)20-14-18-10-7-8-11-21(18)31-26(20)36-3/h7-8,10-11,14-15,19,22,34-35H,4-6,9,12-13,16-17H2,1-3H3,(H,28,29)(H,30,33)/t22-/m0/s1
Definition date:2020-04-01
Last modified:2020-05-01
Release date:2020-05-06
Identifier:N-{(1S)-7,7-dihydroxy-1-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]nonyl}-1-methylazetidine-3-carboxamide
TV7
TV7
Name:(1S)-N-{(1S)-7,7-dihydroxy-1-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]nonyl}-6-ethyl-6-azaspiro[2.5]octane-1-carboxamide
Formula:C32 H45 N5 O4
SMILES:C(C)C(CCCCCC(c3ncc(c1c(nc2c(c1)cccc2)OC)n3)NC(=O)C5CC45CCN(CC)CC4)(O)O
InChi:InChI=1S/C32H45N5O4/c1-4-32(39,40)14-10-6-7-13-26(35-29(38)24-20-31(24)15-17-37(5-2)18-16-31)28-33-21-27(34-28)23-19-22-11-8-9-12-25(22)36-30(23)41-3/h8-9,11-12,19,21,24,26,39-40H,4-7,10,13-18,20H2,1-3H3,(H,33,34)(H,35,38)/t24-,26+/m1/s1
Definition date:2020-04-01
Last modified:2020-05-01
Release date:2020-05-06
Identifier:(1S)-N-{(1S)-7,7-dihydroxy-1-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]nonyl}-6-ethyl-6-azaspiro[2.5]octane-1-carboxamide

225946

数据于2024-10-09公开中

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