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BWO
BWO
Name:(2S)-2-[(E)-3-[2-(diethylamino)ethyl-[[4-[4-(trifluoromethyl)-2-[2,2,2-tris(fluoranyl)ethoxy]phenyl]phenyl]methyl]amino]-1-oxidanyl-3-oxidanylidene-prop-1-enyl]pyrrolidine-1-carboxylic acid
Formula:C30 H35 F6 N3 O5
SMILES:CCN(CC)CCN(Cc1ccc(cc1)c2ccc(cc2OCC(F)(F)F)C(F)(F)F)C(=O)C=C(O)[CH]3CCCN3C(O)=O
InChi:InChI=1S/C30H35F6N3O5/c1-3-37(4-2)14-15-38(27(41)17-25(40)24-6-5-13-39(24)28(42)43)18-20-7-9-21(10-8-20)23-12-11-22(30(34,35)36)16-26(23)44-19-29(31,32)33/h7-12,16-17,24,40H,3-6,13-15,18-19H2,1-2H3,(H,42,43)/b25-17+/t24-/m0/s1
Definition date:2019-03-20
Last modified:2024-09-27
Release date:2020-12-30
Identifier:(2~{S})-2-[(~{E})-3-[2-(diethylamino)ethyl-[[4-[4-(trifluoromethyl)-2-[2,2,2-tris(fluoranyl)ethoxy]phenyl]phenyl]methyl]amino]-1-oxidanyl-3-oxidanylidene-prop-1-enyl]pyrrolidine-1-carboxylic acid
BX0
BX0
Name:(3aR,5S,8R,8aR,9aR)-5,8a-dimethyl-3-methylidene-8-oxidanyl-5,6,7,8,9,9a-hexahydro-3aH-benzo[f][1]benzofuran-2-one
Formula:C15 H20 O3
SMILES:C[CH]1CC[CH](O)[C]2(C)C[CH]3OC(=O)C(=C)[CH]3C=C12
InChi:InChI=1S/C15H20O3/c1-8-4-5-13(16)15(3)7-12-10(6-11(8)15)9(2)14(17)18-12/h6,8,10,12-13,16H,2,4-5,7H2,1,3H3/t8-,10+,12+,13+,15+/m0/s1
Synonyms:1beta-Hydroxyalantolactone
Definition date:2022-03-31
Last modified:2024-09-27
Release date:2022-05-04
Identifier:(3~{a}~{R},5~{S},8~{R},8~{a}~{R},9~{a}~{R})-5,8~{a}-dimethyl-3-methylidene-8-oxidanyl-5,6,7,8,9,9~{a}-hexahydro-3~{a}~{H}-benzo[f][1]benzofuran-2-one
BXA
BXA
Name:bromoacetic acid
Formula:C2 H3 Br O2
SMILES:BrCC(=O)O
InChi:InChI=1S/C2H3BrO2/c3-1-2(4)5/h1H2,(H,4,5)
Definition date:2010-07-21
Last modified:2024-09-27
Identifier:bromoacetic acid
BXF
BXF
Name:2-deoxy-2-fluoro-beta-D-xylopyranose
Formula:C5 H9 F O4
SMILES:FC1C(O)C(O)COC1O
InChi:InChI=1S/C5H9FO4/c6-3-4(8)2(7)1-10-5(3)9/h2-5,7-9H,1H2/t2-,3-,4+,5-/m1/s1
Synonyms:2-deoxy-2-fluoro-beta-D-xylose
Definition date:2012-03-09
Last modified:2024-09-27
Release date:2013-03-06
Identifier:2-deoxy-2-fluoro-beta-D-xylopyranose
BXT
BXT
Name:(2~{S})-2-azanyl-3-[ethyl(methyl)carbamoyl]oxy-propanoic acid
Formula:C7 H14 N2 O4
SMILES:CCN(C)C(=O)OC[CH](N)C(O)=O
InChi:InChI=1S/C7H14N2O4/c1-3-9(2)7(12)13-4-5(8)6(10)11/h5H,3-4,8H2,1-2H3,(H,10,11)/t5-/m0/s1
Definition date:2017-10-30
Last modified:2024-09-27
Release date:2018-08-29
Identifier:(2~{S})-2-azanyl-3-[ethyl(methyl)carbamoyl]oxy-propanoic acid
BY1
BY1
Name:3-[(4-methylphenyl)sulfonyl]prop-2-enenitrile
Formula:C10 H9 N O2 S
SMILES:O=S(=O)(C=CC#N)c1ccc(cc1)C
InChi:InChI=1S/C10H9NO2S/c1-9-3-5-10(6-4-9)14(12,13)8-2-7-11/h2-6,8H,1H3
Synonyms:BAY 11-7082
Definition date:2014-02-07
Last modified:2024-09-27
Release date:2015-05-06
Identifier:3-[(4-methylphenyl)sulfonyl]prop-2-enenitrile
BY2
BY2
Name:[3-[(1~{R})-1-(dimethylamino)ethyl]-4-oxidanyl-phenyl] ~{N}-ethyl-~{N}-methyl-carbamate
Formula:C14 H22 N2 O3
SMILES:CCN(C)C(=O)Oc1ccc(O)c(c1)[CH](C)N(C)C
InChi:InChI=1S/C14H22N2O3/c1-6-16(5)14(18)19-11-7-8-13(17)12(9-11)10(2)15(3)4/h7-10,17H,6H2,1-5H3/t10-/m1/s1
Definition date:2017-10-30
Last modified:2024-09-27
Release date:2018-11-14
Identifier:[3-[(1~{R})-1-(dimethylamino)ethyl]-4-oxidanyl-phenyl] ~{N}-ethyl-~{N}-methyl-carbamate
BYR
BYR
Name:3-bromo-L-tyrosine
Formula:C9 H10 Br N O3
SMILES:Brc1cc(ccc1O)CC(C(=O)O)N
InChi:InChI=1S/C9H10BrNO3/c10-6-3-5(1-2-8(6)12)4-7(11)9(13)14/h1-3,7,12H,4,11H2,(H,13,14)/t7-/m0/s1
Definition date:2013-12-17
Last modified:2024-09-27
Release date:2015-08-19
Identifier:3-bromo-L-tyrosine
BZB
BZB
Name:BENZO[B]THIOPHENE-2-BORONIC ACID
Formula:C8 H7 B O2 S
SMILES:OB(O)c2sc1ccccc1c2
InChi:InChI=1S/C8H7BO2S/c10-9(11)8-5-6-3-1-2-4-7(6)12-8/h1-5,10-11H
Definition date:1999-08-05
Last modified:2024-09-27
Identifier:1-benzothiophen-2-ylboronic acid
BZK
BZK
Name:(2S, 4S, 6S)-2-amino-6-hydroxy-4-methyl-8-oxodecanoic acid
Formula:C11 H21 N O4
SMILES:CCC(=O)C[CH](O)C[CH](C)C[CH](N)C(O)=O
InChi:InChI=1S/C11H21NO4/c1-3-8(13)6-9(14)4-7(2)5-10(12)11(15)16/h7,9-10,14H,3-6,12H2,1-2H3,(H,15,16)/t7-,9+,10+/m1/s1
Definition date:2017-11-01
Last modified:2024-09-27
Release date:2018-07-18
Identifier:(2~{S},4~{S},6~{S})-2-azanyl-4-methyl-6-oxidanyl-8-oxidanylidene-decanoic acid
C0F
C0F
Name:(4~{R})-2-[4-[(2~{S})-2,3-bis(azanyl)-3-oxidanylidene-propyl]pyridin-2-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid
Formula:C12 H14 N4 O3 S
SMILES:N[CH](Cc1ccnc(c1)C2=N[CH](CS2)C(O)=O)C(N)=O
InChi:InChI=1S/C12H14N4O3S/c13-7(10(14)17)3-6-1-2-15-8(4-6)11-16-9(5-20-11)12(18)19/h1-2,4,7,9H,3,5,13H2,(H2,14,17)(H,18,19)/t7-,9-/m0/s1
Definition date:2019-04-03
Last modified:2024-09-27
Release date:2019-06-26
Identifier:(4~{R})-2-[4-[(2~{S})-2,3-bis(azanyl)-3-oxidanylidene-propyl]pyridin-2-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid
C0O
C0O
Name:(~{Z},2~{R},6~{S})-2,6-bis(azanyl)hept-3-enedioic acid
Formula:C7 H12 N2 O4
SMILES:N[CH](CC=C[CH](N)C(O)=O)C(O)=O
InChi:InChI=1S/C7H12N2O4/c8-4(6(10)11)2-1-3-5(9)7(12)13/h1-2,4-5H,3,8-9H2,(H,10,11)(H,12,13)/b2-1-/t4-,5+/m1/s1
Definition date:2019-04-03
Last modified:2024-09-27
Release date:2020-01-15
Identifier:(~{Z},2~{R},6~{S})-2,6-bis(azanyl)hept-3-enedioic acid
C0S
C0S
Name:1,1,1,3,3,3-hexafluoropropan-2-yl 3-(3-phenyl-1,2,4-oxadiazol-5-yl)azetidine-1-carboxylate
Formula:C15 H11 F6 N3 O3
SMILES:N3(CC(c2nc(c1ccccc1)no2)C3)C(OC(C(F)(F)F)C(F)(F)F)=O
InChi:InChI=1S/C15H11F6N3O3/c16-14(17,18)12(15(19,20)21)26-13(25)24-6-9(7-24)11-22-10(23-27-11)8-4-2-1-3-5-8/h1-5,9,12H,6-7H2
Definition date:2017-09-07
Last modified:2024-09-27
Release date:2017-12-27
Identifier:1,1,1,3,3,3-hexafluoropropan-2-yl 3-(3-phenyl-1,2,4-oxadiazol-5-yl)azetidine-1-carboxylate
C11
C11
Name:UNDECYL-PHOSPHINIC ACID BUTYL ESTER
Formula:C15 H33 O2 P
SMILES:O=P(OCCCC)CCCCCCCCCCC
InChi:InChI=1S/C15H33O2P/c1-3-5-7-8-9-10-11-12-13-15-18(16)17-14-6-4-2/h18H,3-15H2,1-2H3
Definition date:2001-10-29
Last modified:2024-09-27
Identifier:butyl (R)-undecylphosphinate
C12
C12
Name:2-(1-AMINO-2-HYDROXYPROPYL)-4-(4-HYDROXYBENZYL)-1-(2-OXOETHYL)-1H-IMIDAZOL-5-OLATE
Formula:C15 H18 N3 O5
SMILES:[O-]c1c(nc(n1CC=O)C(N)C(O)C)Cc2ccc(O)cc2
InChi:InChI=1S/C15H19N3O5/c1-8(19)13(16)14-17-11(15(23)18(14)7-12(21)22)6-9-2-4-10(20)5-3-9/h2-5,8,13,19-20,23H,6-7,16H2,1H3,(H,21,22)/p-1/t8-,13+/m1/s1
Synonyms:PEPTIDE DERIVED CHROMOPHORE
Definition date:2006-02-23
Last modified:2024-09-27
Identifier:2-[(1R,2R)-1-amino-2-hydroxypropyl]-4-(4-hydroxybenzyl)-1-(2-oxoethyl)-1H-imidazol-5-olate
C1G
C1G
Name:N~1~-[(2S)-1-amino-5-(carbamoylamino)pentan-2-yl]-N'~1~-[(1R)-1-(thiophen-3-yl)ethyl]cyclobutane-1,1-dicarboxamide
Formula:C18 H29 N5 O3 S
SMILES:C(=O)(C1(CCC1)C(NC(CCCNC(N)=O)CN)=O)NC(C)c2ccsc2
InChi:InChI=1S/C18H29N5O3S/c1-12(13-5-9-27-11-13)22-15(24)18(6-3-7-18)16(25)23-14(10-19)4-2-8-21-17(20)26/h5,9,11-12,14H,2-4,6-8,10,19H2,1H3,(H,22,24)(H,23,25)(H3,20,21,26)/t12-,14+/m1/s1
Definition date:2017-09-08
Last modified:2024-09-27
Release date:2017-12-27
Identifier:N~1~-[(2S)-1-amino-5-(carbamoylamino)pentan-2-yl]-N'~1~-[(1R)-1-(thiophen-3-yl)ethyl]cyclobutane-1,1-dicarboxamide
C1N
C1N
Name:N-[(BENZYLOXY)CARBONYL]LEUCYL-N~1~-[3-FLUORO-1-(4-HYDROXYBENZYL)-2-OXOPROPYL]LEUCINAMIDE
Formula:C30 H40 F N3 O6
SMILES:O=C(OCc1ccccc1)NC(C(=O)NC(C(=O)NC(C(=O)CF)Cc2ccc(O)cc2)CC(C)C)CC(C)C
InChi:InChI=1S/C30H40FN3O6/c1-19(2)14-25(28(37)32-24(27(36)17-31)16-21-10-12-23(35)13-11-21)33-29(38)26(15-20(3)4)34-30(39)40-18-22-8-6-5-7-9-22/h5-13,19-20,24-26,35H,14-18H2,1-4H3,(H,32,37)(H,33,38)(H,34,39)/t24-,25-,26-/m0/s1
Synonyms:CBZ-LEU-LEU-TYR-CH2F
Definition date:2005-04-19
Last modified:2024-09-27
Identifier:N-[(benzyloxy)carbonyl]-L-leucyl-N-[(1S)-3-fluoro-1-(4-hydroxybenzyl)-2-oxopropyl]-L-leucinamide
C1P
C1P
Name:N~2~-(morpholin-4-ylcarbonyl)-N-[(3S)-1-phenyl-5-(phenylsulfonyl)pentan-3-yl]-L-leucinamide
Formula:C28 H39 N3 O5 S
SMILES:O=C(NC(C(=O)NC(CCc1ccccc1)CCS(=O)(=O)c2ccccc2)CC(C)C)N3CCOCC3
InChi:InChI=1S/C28H39N3O5S/c1-22(2)21-26(30-28(33)31-16-18-36-19-17-31)27(32)29-24(14-13-23-9-5-3-6-10-23)15-20-37(34,35)25-11-7-4-8-12-25/h3-12,22,24,26H,13-21H2,1-2H3,(H,29,32)(H,30,33)/t24-,26-/m0/s1
Synonyms:K11017, bound form
Definition date:2003-02-11
Last modified:2024-09-27
Identifier:N~2~-(morpholin-4-ylcarbonyl)-N-[(3S)-1-phenyl-5-(phenylsulfonyl)pentan-3-yl]-L-leucinamide
C1R
C1R
Name:4-PIPERIDINEBUTYRATE
Formula:C9 H17 N O
SMILES:O=CCCCC1CCNCC1
InChi:InChI=1S/C9H17NO/c11-8-2-1-3-9-4-6-10-7-5-9/h8-10H,1-7H2
Synonyms:4-PIPERIDIN-4-YLBUTANAL
Definition date:2006-02-06
Last modified:2024-09-27
Identifier:4-piperidin-4-ylbutanal
C1S
C1S
Name:3-(prop-2-en-1-yldisulfanyl)-L-alanine
Formula:C6 H11 N O2 S2
SMILES:O=C(O)C(N)CSSCC=C
InChi:InChI=1S/C6H11NO2S2/c1-2-3-10-11-4-5(7)6(8)9/h2,5H,1,3-4,7H2,(H,8,9)/t5-/m0/s1
Definition date:2013-09-19
Last modified:2024-09-27
Release date:2014-11-12
Identifier:3-(prop-2-en-1-yldisulfanyl)-L-alanine
C1X
C1X
Name:(Z)-N~6~-[(4R,5S)-5-(2-CARBOXYETHYL)-4-(CARBOXYMETHYL)DIHYDRO-2H-THIOPYRAN-3(4H)-YLIDENE]-L-LYSINE
Formula:C16 H26 N2 O6 S
SMILES:O=C(O)C(N)CCCC/N=C1/CSCC(CCC(=O)O)C1CC(=O)O
InChi:InChI=1S/C16H26N2O6S/c17-12(16(23)24)3-1-2-6-18-13-9-25-8-10(4-5-14(19)20)11(13)7-15(21)22/h10-12H,1-9,17H2,(H,19,20)(H,21,22)(H,23,24)/b18-13-/t10-,11-,12+/m1/s1
Synonyms:2-AMINO-6-[5-(2-CARBOXY-ETHYL)-4-CARBOXYMETHYL-DIHYDRO-THIOPYRAN-3-YLIDENEAMINO]-HEXANOIC ACID
Definition date:2005-09-11
Last modified:2024-09-27
Identifier:(E)-N~6~-[(4R,5S)-5-(2-carboxyethyl)-4-(carboxymethyl)dihydro-2H-thiopyran-3(4H)-ylidene]-L-lysine
C28
C28
Name:N-[1-(AMINOMETHYL)CYCLOPROPYL]-3-(MORPHOLIN-4-YLSULFONYL)-N~2~-[(1S)-2,2,2-TRIFLUORO-1-(4-FLUOROPHENYL)ETHYL]-L-ALANINAMIDE
Formula:C19 H26 F4 N4 O4 S
SMILES:O=S(=O)(N1CCOCC1)CC(C(=O)NC2(CN)CC2)NC(c3ccc(F)cc3)C(F)(F)F
InChi:InChI=1S/C19H26F4N4O4S/c20-14-3-1-13(2-4-14)16(19(21,22)23)25-15(17(28)26-18(12-24)5-6-18)11-32(29,30)27-7-9-31-10-8-27/h1-4,15-16,25H,5-12,24H2,(H,26,28)/t15-,16-/m0/s1
Definition date:2006-02-03
Last modified:2024-09-27
Identifier:N-[1-(aminomethyl)cyclopropyl]-3-(morpholin-4-ylsulfonyl)-N~2~-[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]-L-alaninamide
C36
C36
Name:5-METHYL-5-FLUORO-2'-DEOXY-CYTIDINE-5'-MONOPHOSPHATE
Formula:C10 H17 F N3 O8 P
SMILES:O=C1N=C(N)C(F)(CN1C2OC(C(O)C2)COP(=O)(O)O)CO
InChi:InChI=1S/C10H17FN3O8P/c11-10(4-15)3-14(9(17)13-8(10)12)7-1-5(16)6(22-7)2-21-23(18,19)20/h5-7,15-16H,1-4H2,(H2,12,13,17)(H2,18,19,20)/t5-,6+,7+,10+/m0/s1
Definition date:1995-06-03
Last modified:2024-09-27
Identifier:2'-deoxy-5-fluoro-5-(hydroxymethyl)cytidine 5'-(dihydrogen phosphate)
C3A
C3A
Name:ALLYL {(1S)-1-[(5-{4-[(2,3-DIHYDRO-1H-INDEN-2-YLAMINO)CARBONYL]BENZYL}-1,2,4-OXADIAZOL-3-YL)CARBONYL]-3-PYRROLIDIN-3-YLPROPYL}CARBAMATE
Formula:C31 H35 N5 O5
SMILES:O=C(c1nc(on1)Cc4ccc(C(=O)NC3Cc2ccccc2C3)cc4)C(NC(=O)OCC=C)CCC5CCNC5
InChi:InChI=1S/C31H35N5O5/c1-2-15-40-31(39)34-26(12-9-21-13-14-32-19-21)28(37)29-35-27(41-36-29)16-20-7-10-22(11-8-20)30(38)33-25-17-23-5-3-4-6-24(23)18-25/h2-8,10-11,21,25-26,32H,1,9,12-19H2,(H,33,38)(H,34,39)/t21-,26-/m1/s1
Definition date:2006-01-24
Last modified:2024-09-27
Identifier:prop-2-en-1-yl {(1R)-1-({5-[4-(2,3-dihydro-1H-inden-2-ylcarbamoyl)benzyl]-1,2,4-oxadiazol-3-yl}carbonyl)-3-[(3R)-pyrrolidin-3-yl]propyl}carbamate
C3E
C3E
Name:(3~{S},14~{E})-19-chloranyl-~{N}-(1-cyanocyclopropyl)-5-oxidanylidene-12,17-dioxa-4-azatricyclo[16.2.2.0^{6,11}]docosa-1(21),6(11),7,9,14,18(22),19-heptaene-3-carboxamide
Formula:C24 H22 Cl N3 O4
SMILES:Clc1cc2C[CH](NC(=O)c3ccccc3OCC=CCOc1cc2)C(=O)NC4(CC4)C#N
InChi:InChI=1S/C24H22ClN3O4/c25-18-13-16-7-8-21(18)32-12-4-3-11-31-20-6-2-1-5-17(20)22(29)27-19(14-16)23(30)28-24(15-26)9-10-24/h1-8,13,19H,9-12,14H2,(H,27,29)(H,28,30)/b4-3+/t19-/m0/s1
Definition date:2017-11-09
Last modified:2024-09-27
Release date:2018-04-11
Identifier:(3~{S},14~{E})-19-chloranyl-~{N}-(1-cyanocyclopropyl)-5-oxidanylidene-12,17-dioxa-4-azatricyclo[16.2.2.0^{6,11}]docosa-1(21),6(11),7,9,14,18(22),19-heptaene-3-carboxamide

243083

数据于2025-10-15公开中

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