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3QA
3QA
Name:(3R,4S)-1-[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-4-(2-{[2-(2-hydroxyethoxy)ethyl]sulfanyl}ethyl)pyrrolidin-3-ol
Formula:C17 H27 N5 O3 S
SMILES:OCCOCCSCCC3CN(Cc2cnc1c2ncnc1N)CC3O
InChi:InChI=1S/C17H27N5O3S/c18-17-16-15(20-11-21-17)13(7-19-16)9-22-8-12(14(24)10-22)1-5-26-6-4-25-3-2-23/h7,11-12,14,19,23-24H,1-6,8-10H2,(H2,18,20,21)/t12-,14-/m0/s1
Synonyms:2-(2-hydroxyethoxy)ethylthiomethyl-DADMe-Immucillin-A
Definition date:2014-10-06
Last modified:2021-03-01
Release date:2015-11-25
Identifier:(3R,4S)-1-[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-4-(2-{[2-(2-hydroxyethoxy)ethyl]sulfanyl}ethyl)pyrrolidin-3-ol
C1Y
C1Y
Name:(3R,4S)-1-[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-4-propylpyrrolidin-3-ol
Formula:C14 H21 N5 O
SMILES:c12ncnc(c1ncc2CN3CC(O)C(CCC)C3)N
InChi:InChI=1S/C14H21N5O/c1-2-3-9-5-19(7-11(9)20)6-10-4-16-13-12(10)17-8-18-14(13)15/h4,8-9,11,16,20H,2-3,5-7H2,1H3,(H2,15,17,18)/t9-,11-/m0/s1
Synonyms:5'-deoxy-5'-Propyl-DADMe-Immucillin-A
Definition date:2017-09-11
Last modified:2021-03-01
Release date:2018-09-12
Identifier:(3R,4S)-1-[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-4-propylpyrrolidin-3-ol
C20
C20
Name:ACETYL-NH-VAL-CYCLOHEXYL-CH2[NCH2CHOH]CH2-BENZYL-VAL-NH-ACETYL
Formula:C31 H51 N5 O5
SMILES:O=C(NC(C(=O)NC(Cc1ccccc1)C(O)CN(NC(=O)C(NC(=O)C)C(C)C)CC2CCCCC2)C(C)C)C
InChi:InChI=1S/C31H51N5O5/c1-20(2)28(32-22(5)37)30(40)34-26(17-24-13-9-7-10-14-24)27(39)19-36(18-25-15-11-8-12-16-25)35-31(41)29(21(3)4)33-23(6)38/h7,9-10,13-14,20-21,25-29,39H,8,11-12,15-19H2,1-6H3,(H,32,37)(H,33,38)(H,34,40)(H,35,41)/t26-,27-,28-,29-/m0/s1
Synonyms:CGP 53820
Definition date:1999-07-08
Last modified:2021-03-01
Identifier:(2S)-2-(acetylamino)-N-[(1S,2S)-3-{2-[(2S)-2-(acetylamino)-3-methylbutanoyl]-1-(cyclohexylmethyl)hydrazino}-1-benzyl-2-hydroxypropyl]-3-methylbutanamide (non-preferred name)
3QM
3QM
Name:[(2R)-2-nitrosopropyl]benzene
Formula:C9 H11 N O
SMILES:O=NC(Cc1ccccc1)C
InChi:InChI=1S/C9H11NO/c1-8(10-11)7-9-5-3-2-4-6-9/h2-6,8H,7H2,1H3/t8-/m1/s1
Synonyms:2-nitroso-1-phenylpropane
Definition date:2014-10-08
Last modified:2021-03-01
Release date:2017-05-10
Identifier:[(2R)-2-nitrosopropyl]benzene
D7S
D7S
Name:(5beta,14beta,17alpha,25S)-3-oxocholest-7-en-26-oic acid
Formula:C27 H42 O3
SMILES:O=C(O)C(C)CCCC(C)C4C3(CCC1C(=CCC2CC(=O)CCC12C)C3CC4)C
InChi:InChI=1S/C27H42O3/c1-17(6-5-7-18(2)25(29)30)22-10-11-23-21-9-8-19-16-20(28)12-14-26(19,3)24(21)13-15-27(22,23)4/h9,17-19,22-24H,5-8,10-16H2,1-4H3,(H,29,30)/t17-,18+,19+,22-,23+,24+,26+,27-/m1/s1
Synonyms:(25S)-delta7-dafachronic acid
Definition date:2011-11-18
Last modified:2021-03-01
Identifier:(5beta,14beta,17alpha,25S)-3-oxocholest-7-en-26-oic acid
3T5
3T5
Name:(11alpha,16alpha)-9-fluoro-11,17-dihydroxy-16-methyl-3,20-dioxopregna-1,4-dien-21-yl dihydrogen phosphate
Formula:C22 H30 F O8 P
SMILES:O=P(O)(O)OCC(=O)C4(O)C3(C(C2CCC1=CC(=O)C=CC1(C)C2(F)C(O)C3)CC4C)C
InChi:InChI=1S/C22H30FO8P/c1-12-8-16-15-5-4-13-9-14(24)6-7-19(13,2)21(15,23)17(25)10-20(16,3)22(12,27)18(26)11-31-32(28,29)30/h6-7,9,12,15-17,25,27H,4-5,8,10-11H2,1-3H3,(H2,28,29,30)/t12-,15+,16+,17+,19+,20+,21+,22+/m1/s1
Synonyms:Dexamethasone 21-phosphate
Definition date:2011-08-15
Last modified:2021-03-01
Identifier:(11alpha,16beta)-9-fluoro-11,17-dihydroxy-16-methyl-3,20-dioxopregna-1,4-dien-21-yl dihydrogen phosphate
DB7
DB7
Name:dibutyl benzene-1,2-dicarboxylate
Formula:C16 H22 O4
SMILES:O=C(OCCCC)c1ccccc1C(=O)OCCCC
InChi:InChI=1S/C16H22O4/c1-3-5-11-19-15(17)13-9-7-8-10-14(13)16(18)20-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3
Synonyms:Dibutyl phthalate
Definition date:2012-08-02
Last modified:2021-03-01
Release date:2012-11-02
Identifier:dibutyl benzene-1,2-dicarboxylate
DBN
DBN
Name:6-(4,5-DIHYDRO-1H-IMIDAZOL-2-YL)-2-{5-[4-(4,5-DIHYDRO-1H-IMIDAZOL-2-YL)PHENYL]THIEN-2-YL}-1H-BENZIMIDAZOLE
Formula:C23 H20 N6 S
SMILES:n3c2c(cc(C1=NCCN1)cc2)nc3c4sc(cc4)c6ccc(C5=NCCN5)cc6
InChi:InChI=1S/C23H20N6S/c1-3-15(21-24-9-10-25-21)4-2-14(1)19-7-8-20(30-19)23-28-17-6-5-16(13-18(17)29-23)22-26-11-12-27-22/h1-8,13H,9-12H2,(H,24,25)(H,26,27)(H,28,29)
Synonyms:DB819
Definition date:2005-10-06
Last modified:2021-03-01
Identifier:6-(4,5-dihydro-1H-imidazol-2-yl)-2-{5-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]thiophen-2-yl}-1H-benzimidazole
3VL
3VL
Name:methyl (1R,2R,4S)-2-ethyl-2,5,7-trihydroxy-6,11-dioxo-4-{[2,3,6-trideoxy-3-(dimethylamino)-alpha-L-lyxo-hexopyranosyl]oxy}-1,2,3,4,6,11-hexahydrotetracene-1-carboxylate
Formula:C30 H35 N O10
SMILES:O=C(OC)C5c3cc2C(=O)c1cccc(O)c1C(=O)c2c(O)c3C(OC4OC(C(O)C(N(C)C)C4)C)CC5(O)CC
InChi:InChI=1S/C30H35NO10/c1-6-30(38)12-19(41-20-11-17(31(3)4)25(33)13(2)40-20)22-15(24(30)29(37)39-5)10-16-23(28(22)36)27(35)21-14(26(16)34)8-7-9-18(21)32/h7-10,13,17,19-20,24-25,32-33,36,38H,6,11-12H2,1-5H3/t13-,17-,19-,20-,24-,25+,30+/m0/s1
Synonyms:aclacinomycin T
Definition date:2014-11-14
Last modified:2021-03-01
Release date:2015-07-29
Identifier:methyl (1R,2R,4S)-2-ethyl-2,5,7-trihydroxy-6,11-dioxo-4-{[2,3,6-trideoxy-3-(dimethylamino)-alpha-L-lyxo-hexopyranosyl]oxy}-1,2,3,4,6,11-hexahydrotetracene-1-carboxylate
3VN
3VN
Name:(2R,5R)-2,5-diamino-2,5-bis(4-aminobutyl)hexanedioic acid
Formula:C14 H30 N4 O4
SMILES:O=C(O)C(N)(CCC(N)(C(=O)O)CCCCN)CCCCN
InChi:InChI=1S/C14H30N4O4/c15-9-3-1-5-13(17,11(19)20)7-8-14(18,12(21)22)6-2-4-10-16/h1-10,15-18H2,(H,19,20)(H,21,22)/t13-,14-/m1/s1
Synonyms:bis-Lysine
Definition date:2014-11-14
Last modified:2021-03-01
Release date:2016-02-17
Identifier:(2R,5R)-2,5-diamino-2,5-bis(4-aminobutyl)hexanedioic acid (non-preferred name)
DCJ
DCJ
Name:N-((1-(2,6-DICARBOXYPYRIDIN-4-YL)-1H-1,2,3-TRIAZOL-4-YL)METHYL)-2-HYDROXY-N,N-DIMETHYLETHANAMINIUM
Formula:C14 H18 N5 O5
SMILES:O=C(O)c1nc(cc(c1)n2nnc(c2)C[N+](CCO)(C)C)C(=O)O
InChi:InChI=1S/C14H17N5O5/c1-19(2,3-4-20)8-9-7-18(17-16-9)10-5-11(13(21)22)15-12(6-10)14(23)24/h5-7,20H,3-4,8H2,1-2H3,(H-,21,22,23,24)/p+1
Synonyms:HYDROXYETHYLCHOLINETRIAZOLEDIPICOLINATE
Definition date:2012-09-14
Last modified:2021-03-01
Release date:2012-11-09
Identifier:N-{[1-(2,6-dicarboxypyridin-4-yl)-1H-1,2,3-triazol-4-yl]methyl}-2-hydroxy-N,N-dimethylethanaminium
3VV
3VV
Name:S-{(3R,5R,9R)-1-[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydrofuran-2-yl]-3,5,9-trihydroxy-8,8-dimethyl-3,5-dioxido-10,14-dioxo-2,4,6-trioxa-11,15-diaza-3lambda~5~,5lambda~5~-diphosphaheptadecan-17-yl} (9Z)-octadec-9-enethioate (non-preferred name)
Formula:C39 H68 N7 O17 P3 S
SMILES:O=C(SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3OP(=O)(O)O)CCCCCCCC=C/CCCCCCCC
InChi:InChI=1S/C39H68N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-30(48)67-23-22-41-29(47)20-21-42-37(51)34(50)39(2,3)25-60-66(57,58)63-65(55,56)59-24-28-33(62-64(52,53)54)32(49)38(61-28)46-27-45-31-35(40)43-26-44-36(31)46/h11-12,26-28,32-34,38,49-50H,4-10,13-25H2,1-3H3,(H,41,47)(H,42,51)(H,55,56)(H,57,58)(H2,40,43,44)(H2,52,53,54)/b12-11-/t28-,32-,33-,34+,38-/m1/s1
Synonyms:oleoyl-CoA
Definition date:2014-11-19
Last modified:2021-03-01
Release date:2015-02-18
Identifier:S-{(3R,5R,9R)-1-[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydrofuran-2-yl]-3,5,9-trihydroxy-8,8-dimethyl-3,5-dioxido-10,14-dioxo-2,4,6-trioxa-11,15-diaza-3lambda~5~,5lambda~5~-diphosphaheptadecan-17-yl} (9Z)-octadec-9-enethioate (non-preferred name)
3W3
3W3
Name:4-(allyloxy)benzenesulfonamide
Formula:C9 H11 N O3 S
SMILES:O=S(=O)(N)c1ccc(OCC=C)cc1
InChi:InChI=1S/C9H11NO3S/c1-2-7-13-8-3-5-9(6-4-8)14(10,11)12/h2-6H,1,7H2,(H2,10,11,12)
Synonyms:4-(prop-2-en-1-yloxy)benzenesulfonamide
Definition date:2014-11-24
Last modified:2021-03-01
Release date:2015-04-22
Identifier:4-(prop-2-en-1-yloxy)benzenesulfonamide
DCX
DCX
Name:DECYL(DIMETHYL)PHOSPHINE OXIDE
Formula:C12 H27 O P
SMILES:O=P(CCCCCCCCCC)(C)C
InChi:InChI=1S/C12H27OP/c1-4-5-6-7-8-9-10-11-12-14(2,3)13/h4-12H2,1-3H3
Synonyms:DIMETHYLDECYLPHOSPHINE OXIDE
Definition date:2007-07-25
Last modified:2021-03-01
Identifier:decyl(dimethyl)phosphane oxide
DD6
DD6
Name:(3S,3'R,5R,6S,7cis)-7',8'-didehydro-5,6-dihydro-5,6-epoxy-beta,beta-carotene-3,3'-diol
Formula:C40 H54 O3
SMILES:CC([C@H]=C[C@H]=C(C#CC=1C(C)(C)CC(CC=1C)O)C)=[C@H]C=[C@H]C=C(/C)C=CC=C(/C)C=C/C32OC2(CC(CC3(C)C)O)C
InChi:InChI=1S/C40H54O3/c1-29(17-13-19-31(3)21-22-36-33(5)25-34(41)26-37(36,6)7)15-11-12-16-30(2)18-14-20-32(4)23-24-40-38(8,9)27-35(42)28-39(40,10)43-40/h11-20,23-24,34-35,41-42H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,24-23-,29-15+,30-16+,31-19+,32-20+/t34-,35+,39-,40+/m1/s1
Synonyms:Diadinoxanthin
Definition date:2018-10-17
Last modified:2021-03-01
Release date:2019-02-06
Identifier:(3S,3'R,5R,6S,7cis)-7',8'-didehydro-5,6-dihydro-5,6-epoxy-beta,beta-carotene-3,3'-diol
3XW
3XW
Name:4-methyl-1-(1H-pyrazol-4-ylmethyl)-5-[(4-{[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino}piperidin-1-yl)methyl]-1H-indole-2-carbonitrile
Formula:C28 H27 F3 N8 S
SMILES:N#Cc2n(c1ccc(c(c1c2)C)CN5CCC(Nc3ncnc4sc(cc34)CC(F)(F)F)CC5)Cc6cnnc6
InChi:InChI=1S/C28H27F3N8S/c1-17-19(2-3-25-23(17)8-21(11-32)39(25)14-18-12-35-36-13-18)15-38-6-4-20(5-7-38)37-26-24-9-22(10-28(29,30)31)40-27(24)34-16-33-26/h2-3,8-9,12-13,16,20H,4-7,10,14-15H2,1H3,(H,35,36)(H,33,34,37)
Synonyms:MI-503
Definition date:2014-12-08
Last modified:2021-03-01
Release date:2015-04-15
Identifier:4-methyl-1-(1H-pyrazol-4-ylmethyl)-5-[(4-{[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino}piperidin-1-yl)methyl]-1H-indole-2-carbonitrile
DF0
DF0
Name:(2-fluorobiphenyl-4-yl)acetic acid
Formula:C14 H11 F O2
SMILES:Fc2cc(ccc2c1ccccc1)CC(=O)O
InChi:InChI=1S/C14H11FO2/c15-13-8-10(9-14(16)17)6-7-12(13)11-4-2-1-3-5-11/h1-8H,9H2,(H,16,17)
Synonyms:Des-methylflurbiprofen
Definition date:2012-06-29
Last modified:2021-03-01
Release date:2012-08-24
Identifier:(2-fluorobiphenyl-4-yl)acetic acid
DFV
DFV
Name:7-HYDROXY-2-(4-HYDROXY-PHENYL)-CHROMAN-4-ONE
Formula:C15 H12 O4
SMILES:O=C2c3c(OC(c1ccc(O)cc1)C2)cc(O)cc3
InChi:InChI=1S/C15H12O4/c16-10-3-1-9(2-4-10)14-8-13(18)12-6-5-11(17)7-15(12)19-14/h1-7,14,16-17H,8H2/t14-/m0/s1
Synonyms:5-DEOXYFLAVANONE
Definition date:2000-08-29
Last modified:2021-03-01
Identifier:(2S)-7-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-4H-chromen-4-one
DGB
DGB
Name:(2E)-N-{4-[1-(benzenecarbonyl)piperidin-4-yl]butyl}-3-(pyridin-3-yl)prop-2-enamide
Formula:C24 H29 N3 O2
SMILES:O=C(/C=C/c1cccnc1)NCCCCC2CCN(CC2)C(=O)c3ccccc3
InChi:InChI=1S/C24H29N3O2/c28-23(12-11-21-8-6-15-25-19-21)26-16-5-4-7-20-13-17-27(18-14-20)24(29)22-9-2-1-3-10-22/h1-3,6,8-12,15,19-20H,4-5,7,13-14,16-18H2,(H,26,28)/b12-11+
Synonyms:FK-866
Definition date:2006-03-09
Last modified:2021-03-01
Identifier:(2E)-N-{4-[1-(benzenecarbonyl)piperidin-4-yl]butyl}-3-(pyridin-3-yl)prop-2-enamide
DGJ
DGJ
Name:(2R,3S,4R,5S)-2-(hydroxymethyl)piperidine-3,4,5-triol
Formula:C6 H13 N O4
SMILES:OC1C(NCC(O)C1O)CO
InChi:InChI=1S/C6H13NO4/c8-2-3-5(10)6(11)4(9)1-7-3/h3-11H,1-2H2/t3-,4+,5+,6-/m1/s1
Synonyms:1-deoxygalactonojirimycin
Definition date:2011-07-01
Last modified:2021-03-01
Identifier:(2R,3S,4R,5S)-2-(hydroxymethyl)piperidine-3,4,5-triol
400
400
Name:3-({[4-(4-METHYLPIPERAZIN-1-YL)PHENYL]CARBONYL}AMINO)-N-[(1R)-1-PHENYLPROPYL]-1H-THIENO[3,2-C]PYRAZOLE-5-CARBOXAMIDE
Formula:C27 H30 N6 O2 S
SMILES:O=C(c1sc4c(c1)nnc4NC(=O)c3ccc(N2CCN(C)CC2)cc3)NC(c5ccccc5)CC
InChi:InChI=1S/C27H30N6O2S/c1-3-21(18-7-5-4-6-8-18)28-27(35)23-17-22-24(36-23)25(31-30-22)29-26(34)19-9-11-20(12-10-19)33-15-13-32(2)14-16-33/h4-12,17,21H,3,13-16H2,1-2H3,(H,28,35)(H2,29,30,31,34)/t21-/m1/s1
Synonyms:PHA-828300
Definition date:2009-09-03
Last modified:2021-03-01
Identifier:3-({[4-(4-methylpiperazin-1-yl)phenyl]carbonyl}amino)-N-[(1R)-1-phenylpropyl]-1H-thieno[3,2-c]pyrazole-5-carboxamide
401
401
Name:(2S)-2-{3-[({[2-fluoro-4-(trifluoromethyl)phenyl]carbonyl}amino)methyl]-4-methoxybenzyl}butanoic acid
Formula:C21 H21 F4 N O4
SMILES:FC(F)(F)c1ccc(c(F)c1)C(=O)NCc2cc(ccc2OC)CC(C(=O)O)CC
InChi:InChI=1S/C21H21F4NO4/c1-3-13(20(28)29)8-12-4-7-18(30-2)14(9-12)11-26-19(27)16-6-5-15(10-17(16)22)21(23,24)25/h4-7,9-10,13H,3,8,11H2,1-2H3,(H,26,27)(H,28,29)/t13-/m0/s1
Synonyms:(S)-2-{3-[(2-fluoro-4-trifluoromethylbenzoylamino)methyl]-4-methoxybenzyl} butyric acid
Definition date:2008-05-09
Last modified:2021-03-01
Identifier:(2S)-2-{3-[({[2-fluoro-4-(trifluoromethyl)phenyl]carbonyl}amino)methyl]-4-methoxybenzyl}butanoic acid
DGQ
DGQ
Name:(S)-2-(3-((S)-1-carboxy-5-(1,2-dicarba-closo-dodecarboranylamido) pentyl)ureido)pentanedioic acid
Formula:C15 H31 B10 N3 O8
SMILES:OC(=O)CC[CH](NC(=O)N[CH](CCCCNC(=O)[C]1234[BH]567[BH]89%10[BH]%11%12%13[BH]58%14[BH]%11%15%16[BH]%12%17%18[BH]9%13%19[BH]16%10[BH]2%17%19[CH]3%15%18[BH]47%14%16)C(O)=O)C(O)=O
InChi:InChI=1S/C15H31B10N3O8/c29-9(30)5-4-8(11(33)34)28-13(36)27-7(10(31)32)3-1-2-6-26-12(35)15-14-16(15)18(14)19(14)17(14,15)21(15)20(15,16)22(16,18)24(18,19)23(17,19,21)25(20,21,22)24/h7-8,14,16-25H,1-6H2,(H,26,35)(H,29,30)(H,31,32)(H,33,34)(H2,27,28,36)/t7-,8-/m0/s1
Synonyms:DCCBL
Definition date:2014-04-08
Last modified:2021-03-01
Release date:2015-02-18
408
408
Name:(3R)-3-phenyl-3-[4-(trifluoromethyl)phenoxy]propan-1-amine
Formula:C16 H16 F3 N O
SMILES:FC(F)(F)c2ccc(OC(c1ccccc1)CCN)cc2
InChi:InChI=1S/C16H16F3NO/c17-16(18,19)13-6-8-14(9-7-13)21-15(10-11-20)12-4-2-1-3-5-12/h1-9,15H,10-11,20H2/t15-/m1/s1
Synonyms:(R)-Norfluoxetine
Definition date:2014-12-22
Last modified:2021-03-01
Release date:2015-03-18
Identifier:(3R)-3-phenyl-3-[4-(trifluoromethyl)phenoxy]propan-1-amine
DH7
DH7
Name:(6E,10R,13S,18E)-2,6,10,15,19,23-hexamethyltetracosa-2,6,10,11,13,14,18,22-octaene
Formula:C30 H46
SMILES:C(=C(C)CCC=C(/C)CCC=C(/C)C)=CC=C=C(/C)CC/C=C(C)CCC=C(/C)C
InChi:InChI=1S/C30H46/c1-25(2)15-11-19-29(7)23-13-21-27(5)17-9-10-18-28(6)22-14-24-30(8)20-12-16-26(3)4/h9-10,15-16,23-24H,11-14,19-22H2,1-8H3/b29-23+,30-24+
Synonyms:dehydrosqualene
Definition date:2010-07-07
Last modified:2021-03-01
Identifier:(6E,10R,13S,18E)-2,6,10,15,19,23-hexamethyltetracosa-2,6,10,11,13,14,18,22-octaene

244693

数据于2025-11-12公开中

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