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SD6
SD6
Name:[(1~{R},2~{R})-2-(cyclohexylmethyl)cyclopropyl]methyl ~{N}-[(2~{S})-1-[[(1~{R},2~{S})-1-[bis(oxidanyl)-oxidanylidene-$l^{5}-sulfanyl]-1-oxidanyl-3-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]propan-2-yl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl]carbamate
Formula:C25 H44 N3 O8 S
SMILES:CC(C)C[CH](NC(=O)OC[CH]1C[CH]1CC2CCCCC2)C(=O)N[CH](C[CH]3CCNC3=O)[CH](O)[S+](O)(O)=O
InChi:InChI=1S/C25H43N3O8S/c1-15(2)10-20(28-25(32)36-14-19-12-18(19)11-16-6-4-3-5-7-16)23(30)27-21(24(31)37(33,34)35)13-17-8-9-26-22(17)29/h15-21,24,31H,3-14H2,1-2H3,(H4-,26,27,28,29,30,32,33,34,35)/p+1/t17-,18+,19-,20-,21-,24+/m0/s1
Definition date:2022-06-29
Last modified:2024-09-27
Release date:2022-07-06
Identifier:[(1~{R},2~{R})-2-(cyclohexylmethyl)cyclopropyl]methyl ~{N}-[(2~{S})-1-[[(1~{R},2~{S})-1-[bis(oxidanyl)-oxidanylidene-$l^{5}-sulfanyl]-1-oxidanyl-3-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]propan-2-yl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl]carbamate
ZFJ
ZFJ
Name:(4aP)-N,N-diethyl-9,9-dimethyl-7-[(1E)-prop-1-en-1-yl]-9H-fluoren-2-amine
Formula:C22 H27 N
SMILES:CCN(CC)c1ccc2c3ccc(cc3C(C)(C)c2c1)C=CC
InChi:InChI=1S/C22H27N/c1-6-9-16-10-12-18-19-13-11-17(23(7-2)8-3)15-21(19)22(4,5)20(18)14-16/h6,9-15H,7-8H2,1-5H3/b9-6+
Definition date:2021-04-16
Last modified:2024-09-27
Release date:2022-01-12
Identifier:(4aP)-N,N-diethyl-9,9-dimethyl-7-[(1E)-prop-1-en-1-yl]-9H-fluoren-2-amine
UEP
UEP
Name:6-ethyluridine 5'-phosphate
Formula:C11 H17 N2 O9 P
SMILES:O=C1NC(=O)N(C(=C1)CC)C2OC(C(O)C2O)COP(=O)(O)O
InChi:InChI=1S/C11H17N2O9P/c1-2-5-3-7(14)12-11(17)13(5)10-9(16)8(15)6(22-10)4-21-23(18,19)20/h3,6,8-10,15-16H,2,4H2,1H3,(H,12,14,17)(H2,18,19,20)/t6-,8-,9-,10-/m1/s1
Synonyms:6-ethyl-UMP
Definition date:2008-10-23
Last modified:2024-09-27
Identifier:6-ethyluridine 5'-(dihydrogen phosphate)
ZFP
ZFP
Name:1-(4-{5-[(2E)-but-2-en-2-yl]thiophen-2-yl}phenyl)azetidine
Formula:C17 H19 N S
SMILES:C/C(=CC)c1ccc(s1)c1ccc(cc1)N1CCC1
InChi:InChI=1S/C17H19NS/c1-3-13(2)16-9-10-17(19-16)14-5-7-15(8-6-14)18-11-4-12-18/h3,5-10H,4,11-12H2,1-2H3/b13-3+
Definition date:2021-04-17
Last modified:2024-09-27
Release date:2022-01-12
Identifier:1-(4-{5-[(2E)-but-2-en-2-yl]thiophen-2-yl}phenyl)azetidine
YTH
YTH
Name:O-phosphono-L-allothreonine
Formula:C4 H10 N O6 P
SMILES:O=P(OC(C)C(N)C(=O)O)(O)O
InChi:InChI=1S/C4H10NO6P/c1-2(3(5)4(6)7)11-12(8,9)10/h2-3H,5H2,1H3,(H,6,7)(H2,8,9,10)/t2-,3-/m0/s1
Definition date:2014-10-07
Last modified:2024-09-27
Release date:2014-12-03
Identifier:O-phosphono-L-allothreonine
R6E
R6E
Name:(2~{R})-2-azanyl-2-ethyl-octanoic acid
Formula:C10 H21 N O2
SMILES:CCCCCC[C](N)(CC)C(O)=O
InChi:InChI=1S/C10H21NO2/c1-3-5-6-7-8-10(11,4-2)9(12)13/h3-8,11H2,1-2H3,(H,12,13)/t10-/m1/s1
Definition date:2019-05-03
Last modified:2024-09-27
Release date:2020-03-18
Identifier:(2~{R})-2-azanyl-2-ethyl-octanoic acid
US9
US9
Name:(3R)-1-(ethanesulfonyl)-N-[4-(trifluoromethoxy)phenyl]piperidine-3-carboxamide
Formula:C15 H19 F3 N2 O4 S
SMILES:O=S(=O)(CC)N1CCCC(C1)C(=O)Nc1ccc(OC(F)(F)F)cc1
InChi:InChI=1S/C15H19F3N2O4S/c1-2-25(22,23)20-9-3-4-11(10-20)14(21)19-12-5-7-13(8-6-12)24-15(16,17)18/h5-8,11H,2-4,9-10H2,1H3,(H,19,21)/t11-/m1/s1
Definition date:2022-08-24
Last modified:2024-09-27
Release date:2023-05-10
Identifier:(3R)-1-(ethanesulfonyl)-N-[4-(trifluoromethoxy)phenyl]piperidine-3-carboxamide
4M8
4M8
Name:(2S)-2-amino-4-[(S)-hydroxy(methoxy)phosphoryl]butanoic acid
Formula:C5 H12 N O5 P
SMILES:O=P(CCC(C(O)=O)N)(O)OC
InChi:InChI=1S/C5H12NO5P/c1-11-12(9,10)3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)(H,9,10)/t4-/m0/s1
Definition date:2015-04-15
Last modified:2024-09-27
Release date:2015-06-03
Identifier:(2S)-2-amino-4-[(S)-hydroxy(methoxy)phosphoryl]butanoic acid
T6M
T6M
Name:1-{4-[(4-chlorophenyl)sulfonyl]piperazin-1-yl}ethan-1-one
Formula:C12 H15 Cl N2 O3 S
SMILES:N1(CCN(CC1)C(C)=O)S(c2ccc(cc2)Cl)(=O)=O
InChi:InChI=1S/C12H15ClN2O3S/c1-10(16)14-6-8-15(9-7-14)19(17,18)12-4-2-11(13)3-5-12/h2-5H,6-9H2,1H3
Definition date:2020-03-16
Last modified:2024-09-27
Release date:2020-03-25
Identifier:1-{4-[(4-chlorophenyl)sulfonyl]piperazin-1-yl}ethan-1-one
V61
V61
Name:2,3,5,6-tetrafluoro-4-iodo-L-phenylalanine
Formula:C9 H6 F4 I N O2
SMILES:c1(c(c(c(c(c1F)CC(N)C(O)=O)F)F)I)F
InChi:InChI=1S/C9H6F4INO2/c10-4-2(1-3(15)9(16)17)5(11)7(13)8(14)6(4)12/h3H,1,15H2,(H,16,17)/t3-/m0/s1
Definition date:2020-07-06
Last modified:2024-09-27
Release date:2021-07-07
Identifier:2,3,5,6-tetrafluoro-4-iodo-L-phenylalanine
USA
USA
Name:(E)-1-(1H-imidazol-2-yl)methanimine
Formula:C4 H5 N3
SMILES:n1ccnc1/C=N
InChi:InChI=1S/C4H5N3/c5-3-4-6-1-2-7-4/h1-3,5H,(H,6,7)/b5-3+
Definition date:2020-05-28
Last modified:2024-09-27
Release date:2020-06-10
Identifier:(E)-1-(1H-imidazol-2-yl)methanimine
4M9
4M9
Name:(4Z)-4-imino-4-[(4Z)-4-(1H-indol-3-ylmethylidene)-5-oxo-1-(2-oxoethyl)-4,5-dihydro-1H-imidazol-2-yl]butanamide
Formula:C18 H17 N5 O4
SMILES:O=C1/C(N=C(N1CC=O)/C(CCC(=O)N)=N)=C/c2cnc3ccccc23
InChi:InChI=1S/C18H17N5O4/c19-12(5-6-15(20)24)17-22-14(18(27)23(17)9-16(25)26)7-10-8-21-13-4-2-1-3-11(10)13/h1-4,7-8,19,21H,5-6,9H2,(H2,20,24)(H,25,26)/b14-7-,19-12+
Synonyms:CHROMOPHORE (GLN-TRP-GLY)
Definition date:2015-04-15
Last modified:2024-09-27
Release date:2015-12-23
Identifier:(4Z)-4-imino-4-[(4Z)-4-(1H-indol-3-ylmethylidene)-5-oxo-1-(2-oxoethyl)-4,5-dihydro-1H-imidazol-2-yl]butanamide
OBF
OBF
Name:(2S)-2-amino-4,4-difluorobutanoic acid
Formula:C4 H7 F2 N O2
SMILES:FC(F)CC(N)C(=O)O
InChi:InChI=1S/C4H7F2NO2/c5-3(6)1-2(7)4(8)9/h2-3H,1,7H2,(H,8,9)/t2-/m0/s1
Definition date:2008-03-14
Last modified:2024-09-27
Identifier:(2S)-2-amino-4,4-difluorobutanoic acid
PYA
PYA
Name:3-(1,10-PHENANTHROL-2-YL)-L-ALANINE
Formula:C15 H13 N3 O2
SMILES:O=C(O)C(N)Cc3nc2c(ccc1cccnc12)cc3
InChi:InChI=1S/C15H13N3O2/c16-12(15(19)20)8-11-6-5-10-4-3-9-2-1-7-17-13(9)14(10)18-11/h1-7,12H,8,16H2,(H,19,20)/t12-/m0/s1
Definition date:1999-07-08
Last modified:2024-09-27
Identifier:3-(1,10-phenanthrolin-2-yl)-L-alanine
4MA
4MA
Name:4-METHYLBENZOIC ACID
Formula:C8 H8 O2
SMILES:O=C(O)c1ccc(cc1)C
InChi:InChI=1S/C8H8O2/c1-6-2-4-7(5-3-6)8(9)10/h2-5H,1H3,(H,9,10)
Synonyms:P-METHYLBENZOIC ACID
Definition date:2006-07-26
Last modified:2024-09-27
Identifier:4-methylbenzoic acid
NHN
NHN
Name:(6R,8S,11S)-11-CYCLOHEXYL-N-(1-{[(2-{[(1S)-2-(DIMETHYLAMINO)-2-OXO-1-PHENYLETHYL]AMINO}-2-OXOETHYL)AMINO](OXO)ACETYL}BUTYL)-10,13-DIOXO-2,5-DIOXA-9,12-DIAZATRICYCLO[14.3.1.1~6,9~]HENICOSA-1(20),16,18-TRIENE-8-CARBOXAMIDE
Formula:C42 H56 N6 O9
SMILES:O=C(N(C)C)C(c1ccccc1)NC(=O)CNC(=O)C(=O)C(NC(=O)C2N3C(=O)C(NC(=O)CCc4cccc(OCCOC(C2)C3)c4)C5CCCCC5)CCC
InChi:InChI=1S/C42H56N6O9/c1-4-12-32(38(51)40(53)43-25-35(50)46-36(41(54)47(2)3)28-14-7-5-8-15-28)44-39(52)33-24-31-26-48(33)42(55)37(29-16-9-6-10-17-29)45-34(49)20-19-27-13-11-18-30(23-27)56-21-22-57-31/h5,7-8,11,13-15,18,23,29,31-33,36-37H,4,6,9-10,12,16-17,19-22,24-26H2,1-3H3,(H,43,53)(H,44,52)(H,45,49)(H,46,50)/t31-,32+,33+,36+,37+/m1/s1
Definition date:2006-05-11
Last modified:2024-09-27
Identifier:(6R,8S,11S)-11-cyclohexyl-N-[(1S)-1-{[(2-{[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino}-2-oxoethyl)amino](oxo)acetyl}butyl]-10,13-dioxo-2,5-dioxa-9,12-diazatricyclo[14.3.1.1~6,9~]henicosa-1(20),16,18-triene-8-carboxamide
ZG0
ZG0
Name:N-(3-methylphenyl)acetamide
Formula:C9 H11 N O
SMILES:O=C(C)Nc1cc(C)ccc1
InChi:InChI=1S/C9H11NO/c1-7-4-3-5-9(6-7)10-8(2)11/h3-6H,1-2H3,(H,10,11)
Definition date:2023-06-23
Last modified:2024-09-27
Release date:2023-07-12
Identifier:N-(3-methylphenyl)acetamide
USC
USC
Name:5-[(methylsulfonyl)amino]benzene-1,3-dicarboxylic acid
Formula:C9 H9 N O6 S
SMILES:O=S(=O)(Nc1cc(cc(c1)C(=O)O)C(=O)O)C
InChi:InChI=1S/C9H9NO6S/c1-17(15,16)10-7-3-5(8(11)12)2-6(4-7)9(13)14/h2-4,10H,1H3,(H,11,12)(H,13,14)
Definition date:2011-12-08
Last modified:2024-09-27
Release date:2013-01-11
Identifier:5-[(methylsulfonyl)amino]benzene-1,3-dicarboxylic acid
W0B
W0B
Name:diphenylmethyl (1R,2S,5R)-2-({(2R)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}carbamoyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-3-carboxylate
Formula:C29 H35 N3 O5
SMILES:O=C1NCCC1CC(CO)NC(=O)C1C2C(CN1C(=O)OC(c1ccccc1)c1ccccc1)C2(C)C
InChi:InChI=1S/C29H35N3O5/c1-29(2)22-16-32(24(23(22)29)27(35)31-21(17-33)15-20-13-14-30-26(20)34)28(36)37-25(18-9-5-3-6-10-18)19-11-7-4-8-12-19/h3-12,20-25,33H,13-17H2,1-2H3,(H,30,34)(H,31,35)/t20-,21+,22-,23-,24-/m0/s1
Definition date:2023-09-21
Last modified:2024-09-27
Release date:2024-09-25
Identifier:diphenylmethyl (1R,2S,5R)-2-({(2R)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}carbamoyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-3-carboxylate
USD
USD
Name:(E)-1-(pyrimidin-2-yl)methanimine
Formula:C5 H5 N3
SMILES:n1cccnc1/C=N
InChi:InChI=1S/C5H5N3/c6-4-5-7-2-1-3-8-5/h1-4,6H/b6-4+
Definition date:2020-05-28
Last modified:2024-09-27
Release date:2020-06-10
Identifier:(E)-1-(pyrimidin-2-yl)methanimine
V64
V64
Name:tert-butyl [(4S,7S,10S)-7-(cyclohexylmethyl)-10-(hydroxymethyl)-5,8,13-trioxo-22-oxa-6,9,14,20,21-pentaazabicyclo[17.2.1]docosa-1(21),19-dien-4-yl]carbamate
Formula:C29 H48 N6 O7
SMILES:O=C(OC(C)(C)C)NC1C(=O)NC(C(NC(CCC(NCCCCc2nnc(CC1)o2)=O)CO)=O)CC3CCCCC3
InChi:InChI=1S/C29H48N6O7/c1-29(2,3)42-28(40)33-21-13-15-25-35-34-24(41-25)11-7-8-16-30-23(37)14-12-20(18-36)31-27(39)22(32-26(21)38)17-19-9-5-4-6-10-19/h19-22,36H,4-18H2,1-3H3,(H,30,37)(H,31,39)(H,32,38)(H,33,40)/t20-,21-,22-/m0/s1
Definition date:2015-08-31
Last modified:2024-09-27
Release date:2016-02-10
Identifier:tert-butyl [(4S,7S,10S)-7-(cyclohexylmethyl)-10-(hydroxymethyl)-5,8,13-trioxo-22-oxa-6,9,14,20,21-pentaazabicyclo[17.2.1]docosa-1(21),19-dien-4-yl]carbamate
QS7
QS7
Name:N-[(3R,4S)-4-{[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-methyl-7-oxo-7,8-dihydropyrido[2,3-d]pyrimidin-2-yl]amino}oxolan-3-yl]prop-2-enamide
Formula:C23 H23 Cl2 N5 O5
SMILES:c13nc(ncc1C=C(c2c(c(OC)cc(c2Cl)OC)Cl)C(N3C)=O)NC4C(COC4)NC(=O)[C@H]=C
InChi:InChI=1S/C23H23Cl2N5O5/c1-5-17(31)27-13-9-35-10-14(13)28-23-26-8-11-6-12(22(32)30(2)21(11)29-23)18-19(24)15(33-3)7-16(34-4)20(18)25/h5-8,13-14H,1,9-10H2,2-4H3,(H,27,31)(H,26,28,29)/t13-,14+/m0/s1
Definition date:2019-12-16
Last modified:2024-09-27
Release date:2020-03-25
Identifier:N-[(3R,4S)-4-{[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-methyl-7-oxo-7,8-dihydropyrido[2,3-d]pyrimidin-2-yl]amino}oxolan-3-yl]prop-2-enamide
PYD
PYD
Name:2,5-DIMETHYL-PYRIMIDIN-4-YLAMINE
Formula:C6 H9 N3
SMILES:n1c(N)c(cnc1C)C
InChi:InChI=1S/C6H9N3/c1-4-3-8-5(2)9-6(4)7/h3H,1-2H3,(H2,7,8,9)
Definition date:1999-09-13
Last modified:2024-09-27
Identifier:2,5-dimethylpyrimidin-4-amine
ZX0
ZX0
Name:(3R)-1-[(4S)-azepan-4-ylcarbamoyl]-3-(sulfoamino)-L-proline
Formula:C12 H22 N4 O6 S
SMILES:O=S(=O)(O)NC2C(C(=O)O)N(C(=O)NC1CCCNCC1)CC2
InChi:InChI=1S/C12H22N4O6S/c17-11(18)10-9(15-23(20,21)22)4-7-16(10)12(19)14-8-2-1-5-13-6-3-8/h8-10,13,15H,1-7H2,(H,14,19)(H,17,18)(H,20,21,22)/t8-,9+,10-/m0/s1
Definition date:2009-12-03
Last modified:2024-09-27
Identifier:(3R)-1-[(4S)-azepan-4-ylcarbamoyl]-3-(sulfoamino)-L-proline
4MC
4MC
Name:(Z)-N-(5-GUANIDINO-1-OXO-1-(5-PHENYL-1-(PHENYLSULFONYL)PENT-1-EN-3-YLAMINO)PENTAN-2-YL)-4-METHYLPIPERAZINE-1-CARBOXAMID E
Formula:C29 H41 N7 O4 S
SMILES:O=C(N1CCN(C)CC1)NC(C(=O)NC(/C=C/S(=O)(=O)c2ccccc2)CCc3ccccc3)CCCNC(=[N@H])N
InChi:InChI=1S/C29H41N7O4S/c1-35-18-20-36(21-19-35)29(38)34-26(13-8-17-32-28(30)31)27(37)33-24(15-14-23-9-4-2-5-10-23)16-22-41(39,40)25-11-6-3-7-12-25/h2-7,9-12,16,22,24,26H,8,13-15,17-21H2,1H3,(H,33,37)(H,34,38)(H4,30,31,32)/b22-16+/t24-,26-/m0/s1
Synonyms:4-METHYL-PIPERAZINE-1-CARBOXYLIC ACID [1-(3-BENZENESULFONYL-1-PHENETHYLALLYLCARBAMOYL)-4-GUANIDINO-BUTYL]-AMIDE
Definition date:2007-03-21
Last modified:2024-09-27
Identifier:N~2~-[(4-methylpiperazin-1-yl)carbonyl]-N-[(1S,2E)-1-(2-phenylethyl)-3-(phenylsulfonyl)prop-2-en-1-yl]-L-argininamide

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数据于2025-10-15公开中

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