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ZIZ
ZIZ
表記:N-[2-[3,5-bis[2-(2-iodanylethanoylamino)ethanoyl]-1,3,5-triazinan-1-yl]-2-oxidanylidene-ethyl]-2-iodanyl-ethanamide
組成式:C15 H21 I3 N6 O6
SMILES:ICC(=O)NCC(=O)N1CN(CN(C1)C(=O)CNC(=O)CI)C(=O)CNC(=O)CI
InChi:InChI=1S/C15H21I3N6O6/c16-1-10(25)19-4-13(28)22-7-23(14(29)5-20-11(26)2-17)9-24(8-22)15(30)6-21-12(27)3-18/h1-9H2,(H,19,25)(H,20,26)(H,21,27)
定義日:2023-06-26
最終更新日:2024-09-27
公開日:2023-11-01
識別子（ID）:~{N}-[2-[3,5-bis[2-(2-iodanylethanoylamino)ethanoyl]-1,3,5-triazinan-1-yl]-2-oxidanylidene-ethyl]-2-iodanyl-ethanamide
WJ0
WJ0
表記:(1R,2S)-2-[(N-{[(2S)-2-(3-chlorophenyl)-2-hydroxypropoxy]carbonyl}-L-leucyl)amino]-1-hydroxy-3-[(3R)-2-oxo-3,4-dihydro-2H-pyrrol-3-yl]propane-1-sulfonic acid
組成式:C23 H32 Cl N3 O9 S
SMILES:O=C1N=CCC1CC(NC(=O)C(CC(C)C)NC(=O)OCC(C)(O)c1cccc(Cl)c1)C(O)S(=O)(=O)O
InChi:InChI=1S/C23H32ClN3O9S/c1-13(2)9-17(27-22(31)36-12-23(3,32)15-5-4-6-16(24)11-15)20(29)26-18(21(30)37(33,34)35)10-14-7-8-25-19(14)28/h4-6,8,11,13-14,17-18,21,30,32H,7,9-10,12H2,1-3H3,(H,26,29)(H,27,31)(H,33,34,35)/t14-,17-,18-,21+,23+/m0/s1
定義日:2022-09-13
最終更新日:2024-09-27
公開日:2022-09-21
識別子（ID）:(1R,2S)-2-[(N-{[(2S)-2-(3-chlorophenyl)-2-hydroxypropoxy]carbonyl}-L-leucyl)amino]-1-hydroxy-3-[(3R)-2-oxo-3,4-dihydro-2H-pyrrol-3-yl]propane-1-sulfonic acid
4AC
4AC
表記:N(4)-ACETYLCYTIDINE-5'-MONOPHOSPHATE
組成式:C11 H16 N3 O9 P
SMILES:O=C(NC1=NC(=O)N(C=C1)C2OC(C(O)C2O)COP(=O)(O)O)C
InChi:InChI=1S/C11H16N3O9P/c1-5(15)12-7-2-3-14(11(18)13-7)10-9(17)8(16)6(23-10)4-22-24(19,20)21/h2-3,6,8-10,16-17H,4H2,1H3,(H2,19,20,21)(H,12,13,15,18)/t6-,8-,9-,10-/m1/s1
定義日:2001-01-18
最終更新日:2024-09-27
識別子（ID）:N-acetylcytidine 5'-(dihydrogen phosphate)
YHJ
YHJ
表記:benzyl (1S,3aR,6aS)-1-({(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}carbamoyl)hexahydrocyclopenta[c]pyrrole-2(1H)-carboxylate
組成式:C23 H31 N3 O5
SMILES:O=C1NCCC1CC(CO)NC(=O)C1C2CCCC2CN1C(=O)OCc1ccccc1
InChi:InChI=1S/C23H31N3O5/c27-13-18(11-16-9-10-24-21(16)28)25-22(29)20-19-8-4-7-17(19)12-26(20)23(30)31-14-15-5-2-1-3-6-15/h1-3,5-6,16-20,27H,4,7-14H2,(H,24,28)(H,25,29)/t16-,17-,18-,19-,20-/m0/s1
定義日:2021-03-08
最終更新日:2024-09-27
公開日:2021-03-17
識別子（ID）:benzyl (1S,3aR,6aS)-1-({(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}carbamoyl)hexahydrocyclopenta[c]pyrrole-2(1H)-carboxylate
PMQ
PMQ
表記:benzylcarbamic acid
組成式:C8 H9 N O2
SMILES:O=C(O)NCc1ccccc1
InChi:InChI=1S/C8H9NO2/c10-8(11)9-6-7-4-2-1-3-5-7/h1-5,9H,6H2,(H,10,11)
定義日:2012-03-15
最終更新日:2024-09-27
識別子（ID）:benzylcarbamic acid
ZZ7
ZZ7
表記:(2R,4S)-2-[(R)-{[(2R)-2-amino-2-phenylacetyl]amino}(carboxy)methyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid
組成式:C16 H21 N3 O5 S
SMILES:O=C(NC(C(=O)O)C1SC(C(N1)C(=O)O)(C)C)C(c2ccccc2)N
InChi:InChI=1S/C16H21N3O5S/c1-16(2)11(15(23)24)19-13(25-16)10(14(21)22)18-12(20)9(17)8-6-4-3-5-7-8/h3-7,9-11,13,19H,17H2,1-2H3,(H,18,20)(H,21,22)(H,23,24)/t9-,10+,11+,13-/m1/s1
別名:AMPICILLIN (open form)
定義日:2009-06-11
最終更新日:2024-09-27
識別子（ID）:(2R,4S)-2-[(R)-{[(2R)-2-amino-2-phenylacetyl]amino}(carboxy)methyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid
S1B
S1B
表記:4-(1-hydroxy-1,3-dihydrobenzo[c][1,2]oxaborole-6-carbonyl)-1,3,3-trimethylpiperazin-2-one
組成式:C15 H19 B N2 O4
SMILES:CN1CCN(C(=O)c2ccc3COB(O)c3c2)C(C)(C)C1=O
InChi:InChI=1S/C15H19BN2O4/c1-15(2)14(20)17(3)6-7-18(15)13(19)10-4-5-11-9-22-16(21)12(11)8-10/h4-5,8,21H,6-7,9H2,1-3H3
別名:1,3,3-trimethyl-4-[(1-oxidanyl-3H-2,1-benzoxaborol-6-yl)carbonyl]piperazin-2-one
定義日:2020-11-04
最終更新日:2024-09-27
公開日:2021-08-11
識別子（ID）:1,3,3-trimethyl-4-[(1-oxidanyl-3~{H}-2,1-benzoxaborol-6-yl)carbonyl]piperazin-2-one
SUU
SUU
表記:(E)-3-(3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl)-2-cyanoacrylamide bound form
組成式:C16 H13 N5 O
SMILES:NC(=O)C(C#N)Cc1cccc(c1)c1ncnc2[NH]ccc12
InChi:InChI=1S/C16H13N5O/c17-8-12(15(18)22)7-10-2-1-3-11(6-10)14-13-4-5-19-16(13)21-9-20-14/h1-6,9,12H,7H2,(H2,18,22)(H,19,20,21)/t12-/m0/s1
定義日:2022-07-11
最終更新日:2024-09-27
公開日:2022-08-31
識別子（ID）:(2S)-2-cyano-3-[(3M)-3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]propanamide
SGR
SGR
表記:O-[(R)-AMINO(METHOXY)PHOSPHORYL]-L-SERINE
組成式:C4 H11 N2 O5 P
SMILES:O=P(OC)(OCC(N)C(=O)O)N
InChi:InChI=1S/C4H11N2O5P/c1-10-12(6,9)11-2-3(5)4(7)8/h3H,2,5H2,1H3,(H2,6,9)(H,7,8)/t3-,12+/m0/s1
定義日:2007-02-13
最終更新日:2024-09-27
識別子（ID）:O-[(R)-amino(methoxy)phosphoryl]-L-serine
ZJ1
ZJ1
表記:(2R)-2-[(4-tert-butylphenyl)(ethanesulfonyl)amino]-N-cyclohexyl-2-(pyridin-3-yl)acetamide
組成式:C25 H35 N3 O3 S
SMILES:CC(C)(C)c1ccc(cc1)N(C(c1cccnc1)C(=O)NC1CCCCC1)S(=O)(=O)CC
InChi:InChI=1S/C25H35N3O3S/c1-5-32(30,31)28(22-15-13-20(14-16-22)25(2,3)4)23(19-10-9-17-26-18-19)24(29)27-21-11-7-6-8-12-21/h9-10,13-18,21,23H,5-8,11-12H2,1-4H3,(H,27,29)/t23-/m1/s1
定義日:2021-04-29
最終更新日:2024-09-27
公開日:2021-12-22
識別子（ID）:(2R)-2-[(4-tert-butylphenyl)(ethanesulfonyl)amino]-N-cyclohexyl-2-(pyridin-3-yl)acetamide
NK6
NK6
表記:N-[[1-[4-azanyl-1-[(4-chlorophenyl)amino]cyclohexyl]carbonylpiperidin-4-yl]methyl]-2-chloranyl-ethanamide
組成式:C21 H30 Cl2 N4 O2
SMILES:N[CH]1CC[C](CC1)(Nc2ccc(Cl)cc2)C(=O)N3CC[CH](CC3)CNC(=O)CCl
InChi:InChI=1S/C21H30Cl2N4O2/c22-13-19(28)25-14-15-7-11-27(12-8-15)20(29)21(9-5-17(24)6-10-21)26-18-3-1-16(23)2-4-18/h1-4,15,17,26H,5-14,24H2,(H,25,28)/t17-,21-
定義日:2022-08-17
最終更新日:2024-09-27
公開日:2023-09-20
識別子（ID）:~{N}-[[1-[4-azanyl-1-[(4-chlorophenyl)amino]cyclohexyl]carbonylpiperidin-4-yl]methyl]-2-chloranyl-ethanamide
MCM
MCM
表記:7-AMINO-4-METHYL-CHROMEN-2-ONE
組成式:C10 H9 N O2
SMILES:O=C2Oc1cc(ccc1C(=C2)C)N
InChi:InChI=1S/C10H9NO2/c1-6-4-10(12)13-9-5-7(11)2-3-8(6)9/h2-5H,11H2,1H3
別名:7-AMINO-4-METHYLCOUMARIN
定義日:2003-01-09
最終更新日:2024-09-27
識別子（ID）:7-amino-4-methyl-2H-chromen-2-one
PMS
PMS
表記:phenylmethanesulfonic acid
組成式:C7 H8 O3 S
SMILES:O=S(=O)(O)Cc1ccccc1
InChi:InChI=1S/C7H8O3S/c8-11(9,10)6-7-4-2-1-3-5-7/h1-5H,6H2,(H,8,9,10)
定義日:2009-08-24
最終更新日:2024-09-27
識別子（ID）:phenylmethanesulfonic acid
U2X
U2X
表記:O-(cyclohexylmethyl)-L-tyrosine
組成式:C16 H23 N O3
SMILES:O=C(O)C(N)Cc2ccc(OCC1CCCCC1)cc2
InChi:InChI=1S/C16H23NO3/c17-15(16(18)19)10-12-6-8-14(9-7-12)20-11-13-4-2-1-3-5-13/h6-9,13,15H,1-5,10-11,17H2,(H,18,19)/t15-/m0/s1
定義日:2012-01-12
最終更新日:2024-09-27
識別子（ID）:O-(cyclohexylmethyl)-L-tyrosine
S1E
S1E
表記:N,N-dibenzyl-1-hydroxy-1,3-dihydrobenzo[c][1,2]oxaborole-6-carboxamide
組成式:C22 H20 B N O3
SMILES:OB1OCc2ccc(cc12)C(=O)N(Cc3ccccc3)Cc4ccccc4
InChi:InChI=1S/C22H20BNO3/c25-22(19-11-12-20-16-27-23(26)21(20)13-19)24(14-17-7-3-1-4-8-17)15-18-9-5-2-6-10-18/h1-13,26H,14-16H2
別名:1-oxidanyl-N,N-bis(phenylmethyl)-3H-2,1-benzoxaborole-6-carboxamide
定義日:2020-11-05
最終更新日:2024-09-27
公開日:2021-08-11
識別子（ID）:1-oxidanyl-~{N},~{N}-bis(phenylmethyl)-3~{H}-2,1-benzoxaborole-6-carboxamide
4AF
4AF
表記:4-ACETYL-L-PHENYLALANINE
組成式:C11 H13 N O3
SMILES:O=C(O)C(N)Cc1ccc(cc1)C(=O)C
InChi:InChI=1S/C11H13NO3/c1-7(13)9-4-2-8(3-5-9)6-10(12)11(14)15/h2-5,10H,6,12H2,1H3,(H,14,15)/t10-/m0/s1
別名:P-ACETYLPHENYLALANINE
定義日:2005-05-04
最終更新日:2024-09-27
識別子（ID）:4-acetyl-L-phenylalanine
LXZ
LXZ
表記:2-acetamido-2-deoxy-alpha-D-idopyranose
組成式:C8 H15 N O6
SMILES:O=C(NC1C(O)C(O)C(OC1O)CO)C
InChi:InChI=1S/C8H15NO6/c1-3(11)9-5-7(13)6(12)4(2-10)15-8(5)14/h4-8,10,12-14H,2H2,1H3,(H,9,11)/t4-,5+,6+,7+,8+/m1/s1
別名:N-acetyl-alpha-D-idosamine
定義日:2008-07-09
最終更新日:2024-09-27
識別子（ID）:2-(acetylamino)-2-deoxy-alpha-D-idopyranose
Y48
Y48
表記:(1S,2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]-2-[(N-{[(2,4,5-trifluorophenyl)methoxy]carbonyl}-L-leucyl)amino]propane-1-sulfonic acid
組成式:C21 H28 F3 N3 O8 S
SMILES:CC(C)CC(NC(=O)OCc1cc(F)c(F)cc1F)C(=O)NC(CC1CCNC1=O)C(O)S(=O)(=O)O
InChi:InChI=1S/C21H28F3N3O8S/c1-10(2)5-16(27-21(31)35-9-12-6-14(23)15(24)8-13(12)22)19(29)26-17(20(30)36(32,33)34)7-11-3-4-25-18(11)28/h6,8,10-11,16-17,20,30H,3-5,7,9H2,1-2H3,(H,25,28)(H,26,29)(H,27,31)(H,32,33,34)/t11-,16-,17-,20-/m0/s1
定義日:2022-01-19
最終更新日:2024-09-27
公開日:2022-05-04
識別子（ID）:(1S,2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]-2-[(N-{[(2,4,5-trifluorophenyl)methoxy]carbonyl}-L-leucyl)amino]propane-1-sulfonic acid
U2Y
U2Y
表記:{4-[ethyl(methyl)carbamoyl]phenyl}boronic acid
組成式:C10 H14 B N O3
SMILES:N(C)(CC)C(=O)c1ccc(B(O)O)cc1
InChi:InChI=1S/C10H14BNO3/c1-3-12(2)10(13)8-4-6-9(7-5-8)11(14)15/h4-7,14-15H,3H2,1-2H3
定義日:2020-04-10
最終更新日:2024-09-27
公開日:2020-04-22
識別子（ID）:{4-[ethyl(methyl)carbamoyl]phenyl}boronic acid
VO6
VO6
表記:[(2~{R},4~{S})-2-[4-[[4,6-bis(azanyl)-1,3,5-triazin-2-yl]amino]phenyl]-1,3,2-dithiarsolan-4-yl]methanol
組成式:C12 H15 As N6 O S2
SMILES:Nc1nc(N)nc(Nc2ccc(cc2)[As]3SC[CH](CO)S3)n1
InChi:InChI=1S/C12H15AsN6OS2/c14-10-17-11(15)19-12(18-10)16-8-3-1-7(2-4-8)13-21-6-9(5-20)22-13/h1-4,9,20H,5-6H2,(H5,14,15,16,17,18,19)/t9-,13+/m0/s1
定義日:2023-03-20
最終更新日:2024-09-27
公開日:2024-10-02
識別子（ID）:[(2~{R},4~{S})-2-[4-[[4,6-bis(azanyl)-1,3,5-triazin-2-yl]amino]phenyl]-1,3,2-dithiarsolan-4-yl]methanol
NZ6
NZ6
表記:1-[6-[4-(5-chloranyl-6-methyl-1~{H}-indazol-4-yl)-5-methyl-3-phenyl-pyrazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]propan-1-one
組成式:C27 H28 Cl N5 O
SMILES:CCC(=O)N1CC2(CC(C2)n3nc(c4ccccc4)c(c3C)c5c(Cl)c(C)cc6[nH]ncc56)C1
InChi:InChI=1S/C27H28ClN5O/c1-4-22(34)32-14-27(15-32)11-19(12-27)33-17(3)23(26(31-33)18-8-6-5-7-9-18)24-20-13-29-30-21(20)10-16(2)25(24)28/h5-10,13,19H,4,11-12,14-15H2,1-3H3,(H,29,30)
別名:[6-[4-(5-chloro-6-methyl-1H-indazol-4-yl)-5-methyl-3-phenyl-pyrazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]prop-2-en-1-one (precursor)
定義日:2022-08-25
最終更新日:2024-09-27
公開日:2022-12-07
識別子（ID）:1-[6-[4-(5-chloranyl-6-methyl-1~{H}-indazol-4-yl)-5-methyl-3-phenyl-pyrazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]propan-1-one
OEE
OEE
表記:~{tert}-butyl ~{N}-[(2~{S})-2-methyl-4-oxidanyl-1-oxidanylidene-pent-4-en-2-yl]carbamate
組成式:C11 H19 N O4
SMILES:CC(C)(C)OC(=O)N[C](C)(CC(O)=C)C=O
InChi:InChI=1S/C11H19NO4/c1-8(14)6-11(5,7-13)12-9(15)16-10(2,3)4/h7,14H,1,6H2,2-5H3,(H,12,15)/t11-/m0/s1
定義日:2020-02-28
最終更新日:2024-09-27
公開日:2020-06-24
識別子（ID）:~{tert}-butyl ~{N}-[(2~{S})-2-methyl-4-oxidanyl-1-oxidanylidene-pent-4-en-2-yl]carbamate
ZZC
ZZC
表記:[(2R,3S,4R,5R)-5-(6-AMINOPURIN-9-YL)-3,4-DIHYDROXY-OXOLAN-2-YL]METHYL [[(2R,3R)-2,3-DIHYDROXY-4-OXO-PENTOXY]-OXIDO-PHOSPHORYL] PHOSPHATE
組成式:C15 H21 N5 O13 P2
SMILES:CC(=O)[CH](O)[CH](O)CO[P]([O-])(=O)O[P]([O-])(=O)OC[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)ncnc23
InChi:InChI=1S/C15H23N5O13P2/c1-6(21)10(23)7(22)2-30-34(26,27)33-35(28,29)31-3-8-11(24)12(25)15(32-8)20-5-19-9-13(16)17-4-18-14(9)20/h4-5,7-8,10-12,15,22-25H,2-3H2,1H3,(H,26,27)(H,28,29)(H2,16,17,18)/p-2/t7-,8-,10+,11-,12-,15-/m1/s1
定義日:2009-07-23
最終更新日:2024-09-27
識別子（ID）:[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-oxolan-2-yl]methyl [[(2R,3R)-2,3-dihydroxy-4-oxo-pentoxy]-oxido-phosphoryl] phosphate
S1H
S1H
表記:1-HEXADECANOSULFONYL-O-L-SERINE
組成式:C19 H39 N O5 S
SMILES:O=S(=O)(OCC(N)C(=O)O)CCCCCCCCCCCCCCCC
InChi:InChI=1S/C19H39NO5S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-26(23,24)25-17-18(20)19(21)22/h18H,2-17,20H2,1H3,(H,21,22)/t18-/m0/s1
定義日:2000-10-04
最終更新日:2024-09-27
識別子（ID）:O-(hexadecylsulfonyl)-L-serine
XQQ
XQQ
表記:4-[(4S)-8-amino-3-{(2S)-1-[(2E)-but-2-enoyl]pyrrolidin-2-yl}imidazo[1,5-a]pyrazin-1-yl]-N-(pyridin-2-yl)benzamide
組成式:C26 H25 N7 O2
SMILES:O=C(C=CC)N1CCCC1c1nc(c2ccc(cc2)C(=O)Nc2ccccn2)c2n1ccnc2N
InChi:InChI=1S/C26H25N7O2/c1-2-6-21(34)32-15-5-7-19(32)25-31-22(23-24(27)29-14-16-33(23)25)17-9-11-18(12-10-17)26(35)30-20-8-3-4-13-28-20/h2-4,6,8-14,16,19H,5,7,15H2,1H3,(H2,27,29)(H,28,30,35)/b6-2+/t19-/m0/s1
別名:4-{(4S)-8-amino-3-[(2S)-1-(but-2-ynoyl)pyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl}-N-(pyridin-2-yl)benzamide
定義日:2022-12-05
最終更新日:2024-09-27
公開日:2023-07-05
識別子（ID）:4-[(4S)-8-amino-3-{(2S)-1-[(2E)-but-2-enoyl]pyrrolidin-2-yl}imidazo[1,5-a]pyrazin-1-yl]-N-(pyridin-2-yl)benzamide

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