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42G
42G
Name:4-{(2R)-2-hydroxy-3-[(propan-2-yl)amino]propoxy}-N-[2-(4-sulfamoylphenyl)ethyl]benzamide
Formula:C21 H29 N3 O5 S
SMILES:c1(S(=O)(=O)N)ccc(cc1)CCNC(=O)c2ccc(cc2)OCC(O)CNC(C)C
InChi:InChI=1S/C21H29N3O5S/c1-15(2)24-13-18(25)14-29-19-7-5-17(6-8-19)21(26)23-12-11-16-3-9-20(10-4-16)30(22,27)28/h3-10,15,18,24-25H,11-14H2,1-2H3,(H,23,26)(H2,22,27,28)/t18-/m1/s1
Synonyms:aryloxy-2-hydroxypropylammine sulfonamide
Definition date:2017-08-07
Last modified:2020-06-17
Release date:2018-08-01
Identifier:4-{(2R)-2-hydroxy-3-[(propan-2-yl)amino]propoxy}-N-[2-(4-sulfamoylphenyl)ethyl]benzamide
LMC
LMC
Name:(2E,4E,6E)-3-methyl-6-(1,3,3-trimethyl-1,3-dihydro-2H-indol-2-ylidene)hexa-2,4-dienal
Formula:C18 H21 N O
SMILES:O=CC=C(C=CC=C2N(c1ccccc1C2(C)C)C)C
InChi:InChI=1S/C18H21NO/c1-14(12-13-20)8-7-11-17-18(2,3)15-9-5-6-10-16(15)19(17)4/h5-13H,1-4H3/b8-7+,14-12+,17-11+
Synonyms:(2E,4E,6Z)-3-methyl-6-(1,3,3-trimethylindolin-2-ylidene)hexa-2,4-dienal
Definition date:2008-12-09
Last modified:2020-06-17
Identifier:(2E,4E,6E)-3-methyl-6-(1,3,3-trimethyl-1,3-dihydro-2H-indol-2-ylidene)hexa-2,4-dienal
42T
42T
Name:3-{[(2,6-dichlorophenyl)carbamoyl]amino}-N-hydroxy-N'-phenyl-5-(trifluoromethyl)benzenecarboximidamide
Formula:C21 H15 Cl2 F3 N4 O2
SMILES:Clc3cccc(Cl)c3NC(=O)Nc2cc(C(=Nc1ccccc1)/NO)cc(c2)C(F)(F)F
InChi:InChI=1S/C21H15Cl2F3N4O2/c22-16-7-4-8-17(23)18(16)29-20(31)28-15-10-12(9-13(11-15)21(24,25)26)19(30-32)27-14-5-2-1-3-6-14/h1-11,32H,(H,27,30)(H2,28,29,31)
Synonyms:CBR-9379
Definition date:2015-01-23
Last modified:2020-06-17
Release date:2015-07-22
Identifier:3-{[(2,6-dichlorophenyl)carbamoyl]amino}-N-hydroxy-N'-phenyl-5-(trifluoromethyl)benzenecarboximidamide
42W
42W
Name:(E)-1-benzyl-5-((1-methyl-5-oxo-2-thioxoimidazolidin-4-ylidene)methyl)pyridin-2(1H)-one
Formula:C17 H15 N3 O2 S
SMILES:C=2C(N(Cc1ccccc1)C=C(C=2)C=C3NC(N(C)C3=O)=S)=O
InChi:InChI=1S/C17H15N3O2S/c1-19-16(22)14(18-17(19)23)9-13-7-8-15(21)20(11-13)10-12-5-3-2-4-6-12/h2-9,11H,10H2,1H3,(H,18,23)/b14-9+
Synonyms:1-benzyl-5-[(E)-(1-methyl-5-oxo-2-thioxoimidazolidin-4-ylidene)methyl]pyridin-2(1H)-one
Definition date:2015-01-23
Last modified:2020-06-17
Release date:2016-07-27
Identifier:1-benzyl-5-[(E)-(1-methyl-5-oxo-2-thioxoimidazolidin-4-ylidene)methyl]pyridin-2(1H)-one
431
431
Name:2-(4-methylphenyl)-4H-chromen-4-one
Formula:C16 H12 O2
SMILES:O=C1c3c(OC(=C1)c2ccc(cc2)C)cccc3
InChi:InChI=1S/C16H12O2/c1-11-6-8-12(9-7-11)16-10-14(17)13-4-2-3-5-15(13)18-16/h2-10H,1H3
Synonyms:4'-methylflavone
Definition date:2012-10-19
Last modified:2020-06-17
Release date:2012-10-26
Identifier:2-(4-methylphenyl)-4H-chromen-4-one
434
434
Name:SPIRO[3-CARBOXY-4-{(4-[1,2,3]THIADIAZOL-4-YL-PHENYL)-AMINO-CARBONYL} -5-[3,4-DICHLORO-PHENYL]-TETRAHYDROFURAN-2,2'-5-METHYL-INDAN-1,3-DIONE]
Formula:C29 H19 Cl2 N3 O6 S
SMILES:Clc1ccc(cc1Cl)C6OC3(C(=O)c2ccc(cc2C3=O)C)C(C(=O)O)C6C(=O)Nc5ccc(c4nnsc4)cc5
InChi:InChI=1S/C29H19Cl2N3O6S/c1-13-2-8-17-18(10-13)26(36)29(25(17)35)23(28(38)39)22(24(40-29)15-5-9-19(30)20(31)11-15)27(37)32-16-6-3-14(4-7-16)21-12-41-34-33-21/h2-12,22-24H,1H3,(H,32,37)(H,38,39)/t22-,23-,24-,29+/m0/s1
Synonyms:BILH 434
Definition date:2003-11-10
Last modified:2020-06-17
Identifier:(2R,3R,4S,5R)-5-(3,4-dichlorophenyl)-5'-methyl-1',3'-dioxo-4-{[4-(1,2,3-thiadiazol-4-yl)phenyl]carbamoyl}-1',3',4,5-tetrahydro-3H-spiro[furan-2,2'-indene]-3-carboxylic acid
43Y
43Y
Name:[(2R)-3-[oxidanyl-[2-(trimethyl-$l^{4}-azanyl)ethoxy]phosphoryl]oxy-2-propanoyloxy-propyl] propanoate
Formula:C14 H29 N O8 P
SMILES:O=C(OCC(OC(=O)CC)COP(=O)(OCC[N+](C)(C)C)O)CC
InChi:InChI=1S/C14H28NO8P/c1-6-13(16)20-10-12(23-14(17)7-2)11-22-24(18,19)21-9-8-15(3,4)5/h12H,6-11H2,1-5H3/p+1/t12-/m1/s1
Synonyms:1,2-dipropionyl-sn-glycero-3-phosphocholine
Definition date:2015-02-03
Last modified:2020-06-17
Release date:2016-02-03
Identifier:(4S,7R)-4-hydroxy-N,N,N-trimethyl-10-oxo-7-(propanoyloxy)-3,5,9-trioxa-4-phosphadodecan-1-aminium 4-oxide
442
442
Name:2-[3,5-DIBROMO-4-(4-HYDROXY-3-{HYDROXY[(2-PHENYLETHYL)AMINO]METHYL}PHENOXY)PHENYL]ETHANE-1,1-DIOL
Formula:C23 H23 Br2 N O5
SMILES:Brc3cc(cc(Br)c3Oc1cc(c(O)cc1)C(O)NCCc2ccccc2)CC(O)O
InChi:InChI=1S/C23H23Br2NO5/c24-18-10-15(12-21(28)29)11-19(25)22(18)31-16-6-7-20(27)17(13-16)23(30)26-9-8-14-4-2-1-3-5-14/h1-7,10-11,13,21,23,26-30H,8-9,12H2
Synonyms:[3,5-DIBROMO-4-(4-HYDROXY-3-PHENETHYLCARBAMOYL-PHENOXY)-PHENYL]-ACETIC ACID
Definition date:2003-11-21
Last modified:2020-06-17
Identifier:2-[3,5-dibromo-4-(4-hydroxy-3-{(R)-hydroxy[(2-phenylethyl)amino]methyl}phenoxy)phenyl]ethane-1,1-diol
44I
44I
Name:6-chloro-N-{(3S)-1-[(2S)-1-{(1R,5S)-7-[2-(methylamino)ethyl]-3,7-diazabicyclo[3.3.1]non-3-yl}-1-oxopropan-2-yl]-2-oxopy rrolidin-3-yl}naphthalene-2-sulfonamide
Formula:C27 H36 Cl N5 O4 S
SMILES:Clc2ccc1cc(ccc1c2)S(=O)(=O)NC3C(=O)N(CC3)C(C(=O)N4CC5CC(C4)CN(C5)CCNC)C
InChi:InChI=1S/C27H36ClN5O4S/c1-18(26(34)32-16-19-11-20(17-32)15-31(14-19)10-8-29-2)33-9-7-25(27(33)35)30-38(36,37)24-6-4-21-12-23(28)5-3-22(21)13-24/h3-6,12-13,18-20,25,29-30H,7-11,14-17H2,1-2H3/t18-,19-,20+,25-/m0/s1
Synonyms:GTC000441
Definition date:2015-02-13
Last modified:2020-06-17
Release date:2015-09-30
Identifier:6-chloro-N-{(3S)-1-[(2S)-1-{(1R,5S)-7-[2-(methylamino)ethyl]-3,7-diazabicyclo[3.3.1]non-3-yl}-1-oxopropan-2-yl]-2-oxopyrrolidin-3-yl}naphthalene-2-sulfonamide
45D
45D
Name:beta,beta-carotene-4,4'-dione
Formula:C40 H52 O2
SMILES:O=C2C(=C(C=CC(=CC=CC(=CC=CC=C(C=CC=C(C=CC1=C(C(=O)CCC1(C)C)C)C)C)C)C)C(C)(C)CC2)C
InChi:InChI=1S/C40H52O2/c1-29(17-13-19-31(3)21-23-35-33(5)37(41)25-27-39(35,7)8)15-11-12-16-30(2)18-14-20-32(4)22-24-36-34(6)38(42)26-28-40(36,9)10/h11-24H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,29-15+,30-16+,31-19+,32-20+
Synonyms:Isomer of Canthaxanthin
Definition date:2015-02-09
Last modified:2020-06-17
Release date:2015-07-15
Identifier:beta,beta-carotene-4,4'-dione
K4V
K4V
Name:4-nitrophenyl acetate
Formula:C8 H7 N O4
SMILES:c1(ccc(OC(=O)C)cc1)[N+]([O-])=O
InChi:InChI=1S/C8H7NO4/c1-6(10)13-8-4-2-7(3-5-8)9(11)12/h2-5H,1H3
Synonyms:P-NITROPHENYL ACETATE
Definition date:2018-10-30
Last modified:2020-06-17
Release date:2018-12-26
Identifier:4-nitrophenyl acetate
K57
K57
Name:(4R)-N-tert-butyl-3-{(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl}-5,5-dimethyl-1,3-thiazoli dine-4-carboxamide
Formula:C28 H37 N3 O5 S
SMILES:O=C(NC(C)(C)C)C3N(C(=O)C(O)C(NC(=O)c1cccc(O)c1C)Cc2ccccc2)CSC3(C)C
InChi:InChI=1S/C28H37N3O5S/c1-17-19(13-10-14-21(17)32)24(34)29-20(15-18-11-8-7-9-12-18)22(33)26(36)31-16-37-28(5,6)23(31)25(35)30-27(2,3)4/h7-14,20,22-23,32-33H,15-16H2,1-6H3,(H,29,34)(H,30,35)/t20-,22-,23+/m0/s1
Synonyms:KNI-577
Definition date:2002-10-11
Last modified:2020-06-17
Identifier:(4R)-N-tert-butyl-3-{(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl}-5,5-dimethyl-1,3-thiazolidine-4-carboxamide
48W
48W
Name:6-chloro-N-{(3S)-1-[(2S)-1-(4-methyl-5-oxo-1,4-diazepan-1-yl)-1-oxopropan-2-yl]-2-oxopyrrolidin-3-yl}naphthalene-2-sulf onamide
Formula:C23 H27 Cl N4 O5 S
SMILES:O=C4N(C)CCN(C(=O)C(N3C(=O)C(NS(=O)(=O)c2cc1ccc(Cl)cc1cc2)CC3)C)CC4
InChi:InChI=1S/C23H27ClN4O5S/c1-15(22(30)27-9-8-21(29)26(2)11-12-27)28-10-7-20(23(28)31)25-34(32,33)19-6-4-16-13-18(24)5-3-17(16)14-19/h3-6,13-15,20,25H,7-12H2,1-2H3/t15-,20-/m0/s1
Synonyms:GTC000398
Definition date:2015-02-13
Last modified:2020-06-17
Release date:2015-09-30
Identifier:6-chloro-N-{(3S)-1-[(2S)-1-(4-methyl-5-oxo-1,4-diazepan-1-yl)-1-oxopropan-2-yl]-2-oxopyrrolidin-3-yl}naphthalene-2-sulfonamide
493
493
Name:{4-[2-ACETYLAMINO-2-(1-BIPHENYL-4-YLMETHYL-2-OXO-AZEPAN-3-YLCARBAMOYL)-ETHYL]-2-PHOSPHONO-PHENOXY}-ACETIC ACID
Formula:C32 H36 N3 O9 P
SMILES:O=C(O)COc1ccc(cc1P(=O)(O)O)CC(NC(=O)C)C(=O)NC4C(=O)N(Cc3ccc(c2ccccc2)cc3)CCCC4
InChi:InChI=1S/C32H36N3O9P/c1-21(36)33-27(17-23-12-15-28(44-20-30(37)38)29(18-23)45(41,42)43)31(39)34-26-9-5-6-16-35(32(26)40)19-22-10-13-25(14-11-22)24-7-3-2-4-8-24/h2-4,7-8,10-15,18,26-27H,5-6,9,16-17,19-20H2,1H3,(H,33,36)(H,34,39)(H,37,38)(H2,41,42,43)/t26-,27-/m0/s1
Synonyms:RU85493
Definition date:2003-06-20
Last modified:2020-06-17
Identifier:{4-[(2S)-2-(acetylamino)-3-{[(3S)-1-(biphenyl-4-ylmethyl)-2-oxoazepan-3-yl]amino}-3-oxopropyl]-2-phosphonophenoxy}acetic acid
49M
49M
Name:(1R)-1,5-anhydro-1-[(1E,3S,4S,5R)-4,5-dihydroxy-3-(nonacosanoylamino)nonadec-1-en-1-yl]-D-galactitol
Formula:C54 H105 N O8
SMILES:O=C(NC(/C=C/C1OC(CO)C(O)C(O)C1O)C(O)C(O)CCCCCCCCCCCCCC)CCCCCCCCCCCCCCCCCCCCCCCCCCCC
InChi:InChI=1S/C54H105NO8/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-27-28-29-30-32-34-36-38-40-42-50(58)55-46(43-44-48-52(60)54(62)53(61)49(45-56)63-48)51(59)47(57)41-39-37-35-33-31-16-14-12-10-8-6-4-2/h43-44,46-49,51-54,56-57,59-62H,3-42,45H2,1-2H3,(H,55,58)/b44-43+/t46-,47+,48+,49+,51-,52-,53-,54+/m0/s1
Synonyms:GCK127
Definition date:2015-02-17
Last modified:2020-06-17
Release date:2015-05-27
Identifier:(1R)-1,5-anhydro-1-[(1E,3S,4S,5R)-4,5-dihydroxy-3-(nonacosanoylamino)nonadec-1-en-1-yl]-D-galactitol
4AA
4AA
Name:4-CHLORO-3-HYDROXYANTHRANILIC ACID
Formula:C7 H6 Cl N O3
SMILES:Clc1ccc(c(N)c1O)C(=O)O
InChi:InChI=1S/C7H6ClNO3/c8-4-2-1-3(7(11)12)5(9)6(4)10/h1-2,10H,9H2,(H,11,12)
Synonyms:2-AMINO-4-CHLORO-3-HYDROXYBENZOIC ACID
Definition date:2005-01-07
Last modified:2020-06-17
Identifier:2-amino-4-chloro-3-hydroxybenzoic acid
4AN
4AN
Name:6-AMINO-BENZO[DE]ISOQUINOLINE-1,3-DIONE
Formula:C12 H8 N2 O2
SMILES:O=C2c1c3c(c(cc1)N)cccc3C(=O)N2
InChi:InChI=1S/C12H8N2O2/c13-9-5-4-8-10-6(9)2-1-3-7(10)11(15)14-12(8)16/h1-5H,13H2,(H,14,15,16)
Synonyms:4-AMINO-1,8-NAPHTHALIMIDE
Definition date:1999-07-08
Last modified:2020-06-17
Identifier:6-amino-1H-benzo[de]isoquinoline-1,3(2H)-dione
4B2
4B2
Name:(4S)-4-[2,4-difluoro-5-(pyrimidin-5-yl)phenyl]-4-methyl-5,6-dihydro-4H-1,3-thiazin-2-amine
Formula:C15 H14 F2 N4 S
SMILES:Fc2c(c1cncnc1)cc(c(F)c2)C3(N=C(SCC3)N)C
InChi:InChI=1S/C15H14F2N4S/c1-15(2-3-22-14(18)21-15)11-4-10(12(16)5-13(11)17)9-6-19-8-20-7-9/h4-8H,2-3H2,1H3,(H2,18,21)/t15-/m0/s1
Synonyms:LY2811376
Definition date:2015-02-23
Last modified:2020-06-17
Release date:2015-04-01
Identifier:(4S)-4-[2,4-difluoro-5-(pyrimidin-5-yl)phenyl]-4-methyl-5,6-dihydro-4H-1,3-thiazin-2-amine
4BG
4BG
Name:N-[4-(benzyloxy)phenyl]glycinamide
Formula:C15 H16 N2 O2
SMILES:O=C(Nc2ccc(OCc1ccccc1)cc2)CN
InChi:InChI=1S/C15H16N2O2/c16-10-15(18)17-13-6-8-14(9-7-13)19-11-12-4-2-1-3-5-12/h1-9H,10-11,16H2,(H,17,18)
Synonyms:2-amino-N-[4-(phenylmethoxy)phenyl]-acetamide
Definition date:2008-03-14
Last modified:2020-06-17
Identifier:N-[4-(benzyloxy)phenyl]glycinamide
APT
APT
Name:2-AMINO-6-[(4-CARBOXY-PHENYLAMINO)-METHYL]-4-HYDROXY-PTERIDIN-1-IUM
Formula:C14 H13 N6 O3
SMILES:O=C(O)c1ccc(cc1)NCc2nc3c(nc2)[nH+]c(nc3O)N
InChi:InChI=1S/C14H12N6O3/c15-14-19-11-10(12(21)20-14)18-9(6-17-11)5-16-8-3-1-7(2-4-8)13(22)23/h1-4,6,16H,5H2,(H,22,23)(H3,15,17,19,20,21)/p+1
Synonyms:PTERIC ACID
Definition date:1999-07-08
Last modified:2020-06-17
Identifier:2-amino-6-{[(4-carboxyphenyl)amino]methyl}-4-hydroxypteridin-1-ium
APW
APW
Name:{5'-O-[(R)-{[(S)-AMINO(HYDROXY-KAPPAO)PHOSPHORYL]OXY}(HYDROXY-KAPPAO)PHOSPHORYL]ADENOSINATO(2-)}MAGNESIUM
Formula:C10 H14 Mg N6 O9 P2
SMILES:O=P4(O[Mg]OP(=O)(OCC3OC(n1c2ncnc(N)c2nc1)C(O)C3O)O4)N
InChi:InChI=1S/C10H16N6O9P2.Mg/c11-8-5-9(14-2-13-8)16(3-15-5)10-7(18)6(17)4(24-10)1-23-27(21,22)25-26(12,19)20
Synonyms:MAGNESIUM-5'-ADENYLY-BETA-AMIDO-DIPHOSPHATE
Definition date:2006-02-19
Last modified:2020-06-17
Identifier:{5'-O-[(R)-{[(S)-amino(hydroxy-kappaO)phosphoryl]oxy}(hydroxy-kappaO)phosphoryl]adenosinato(2-)}magnesium
AQ4
AQ4
Name:[6,7-BIS(2-METHOXY-ETHOXY)QUINAZOLINE-4-YL]-(3-ETHYNYLPHENYL)AMINE
Formula:C22 H23 N3 O4
SMILES:n2c1c(cc(OCCOC)c(OCCOC)c1)c(nc2)Nc3cc(C#C)ccc3
InChi:InChI=1S/C22H23N3O4/c1-4-16-6-5-7-17(12-16)25-22-18-13-20(28-10-8-26-2)21(29-11-9-27-3)14-19(18)23-15-24-22/h1,5-7,12-15H,8-11H2,2-3H3,(H,23,24,25)
Synonyms:ERLOTINIB
Definition date:2002-06-26
Last modified:2020-06-17
Identifier:N-(3-ethynylphenyl)-6,7-bis(2-methoxyethoxy)quinazolin-4-amine
AQ7
AQ7
Name:N-[(3R)-1-propanoylpiperidine-3-carbonyl]-L-alanine
Formula:C12 H20 N2 O4
SMILES:C(=O)(CC)N1CC(C(NC(C)C(=O)O)=O)CCC1
InChi:InChI=1S/C12H20N2O4/c1-3-10(15)14-6-4-5-9(7-14)11(16)13-8(2)12(17)18/h8-9H,3-7H2,1-2H3,(H,13,16)(H,17,18)/t8-,9+/m0/s1
Synonyms:N-[(3R)-1-acryloylpiperidine-3-carbonyl]-L-alanine, bound form
Definition date:2017-07-21
Last modified:2020-06-17
Release date:2018-01-17
Identifier:N-[(3R)-1-propanoylpiperidine-3-carbonyl]-L-alanine
AR3
AR3
Name:CYTARABINE
Formula:C9 H13 N3 O5
SMILES:O=C1N=C(N)C=CN1C2OC(C(O)C2O)CO
InChi:InChI=1S/C9H13N3O5/c10-5-1-2-12(9(16)11-5)8-7(15)6(14)4(3-13)17-8/h1-2,4,6-8,13-15H,3H2,(H2,10,11,16)/t4-,6-,7+,8-/m1/s1
Synonyms:1-BETA-D-ARABINOFURANOSYLCYTOSINE
Definition date:2003-04-29
Last modified:2020-06-17
Identifier:4-amino-1-beta-D-arabinofuranosylpyrimidin-2(1H)-one
AR6
AR6
Name:[(2R,3S,4R,5R)-5-(6-AMINOPURIN-9-YL)-3,4-DIHYDROXY-OXOLAN-2-YL]METHYL [HYDROXY-[[(2R,3S,4R,5S)-3,4,5-TRIHYDROXYOXOLAN-2-YL]METHOXY]PHOSPHORYL] HYDROGEN PHOSPHATE
Formula:C15 H23 N5 O14 P2
SMILES:O=P(OCC3OC(n1c2ncnc(N)c2nc1)C(O)C3O)(O)OP(=O)(O)OCC4OC(O)C(O)C4O
InChi:InChI=1S/C15H23N5O14P2/c16-12-7-13(18-3-17-12)20(4-19-7)14-10(23)8(21)5(32-14)1-30-35(26,27)34-36(28,29)31-2-6-9(22)11(24)15(25)33-6/h3-6,8-11,14-15,21-25H,1-2H2,(H,26,27)(H,28,29)(H2,16,17,18)/t5-,6-,8-,9-,10-,11-,14-,15+/m1/s1
Synonyms:Adenosine-5-Diphosphoribose
Definition date:2009-08-10
Last modified:2020-06-17
Identifier:[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl [(2R,3S,4R,5S)-3,4,5-trihydroxytetrahydrofuran-2-yl]methyl dihydrogen diphosphate (non-preferred name)

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数据于2024-09-04公开中

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