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UTL
UTL
Name:(1R,2S)-2-{[N-({2-[(4-fluorophenyl)sulfanyl]-2-methylpropoxy}carbonyl)-L-leucyl]amino}-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid
Formula:C24 H36 F N3 O8 S2
SMILES:CC(C)CC(NC(=O)OCC(C)(C)Sc1ccc(F)cc1)C(=O)NC(CC1CCNC1=O)C(O)S(=O)(=O)O
InChi:InChI=1S/C24H36FN3O8S2/c1-14(2)11-18(28-23(32)36-13-24(3,4)37-17-7-5-16(25)6-8-17)21(30)27-19(22(31)38(33,34)35)12-15-9-10-26-20(15)29/h5-8,14-15,18-19,22,31H,9-13H2,1-4H3,(H,26,29)(H,27,30)(H,28,32)(H,33,34,35)/t15-,18-,19-,22+/m0/s1
Definition date:2022-08-25
Last modified:2024-09-27
Release date:2022-09-07
Identifier:(1R,2S)-2-{[N-({2-[(4-fluorophenyl)sulfanyl]-2-methylpropoxy}carbonyl)-L-leucyl]amino}-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid
OSS
OSS
Name:6-(HYDROXYETHYLDITHIO)-8-(AMINOMETHYLTHIO)OCTANOIC ACID
Formula:C11 H23 N O3 S3
SMILES:O=C(O)CCCCC(SSCCO)CCSCN
InChi:InChI=1S/C11H23NO3S3/c12-9-16-7-5-10(18-17-8-6-13)3-1-2-4-11(14)15/h10,13H,1-9,12H2,(H,14,15)/t10-/m0/s1
Definition date:1999-07-08
Last modified:2024-09-27
Identifier:(6S)-8-[(aminomethyl)sulfanyl]-6-[(2-hydroxyethyl)disulfanyl]octanoic acid
P8U
P8U
Name:[(1~{S},2~{R})-2-cyclohexylcyclopropyl]methyl ~{N}-[(2~{S})-1-[[(1~{S},2~{S})-1-[bis(oxidanyl)-oxidanylidene-$l^{5}-sulfanyl]-1-oxidanyl-3-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]propan-2-yl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl]carbamate
Formula:C24 H42 N3 O8 S
SMILES:CC(C)C[CH](NC(=O)OC[CH]1C[CH]1C2CCCCC2)C(=O)N[CH](C[CH]3CCNC3=O)[CH](O)[S+](O)(O)=O
InChi:InChI=1S/C24H40N3O8S/c1-14(2)10-19(27-24(31)35-13-17-11-18(17)15-6-4-3-5-7-15)22(29)26-20(23(30)36(32,33)34)12-16-8-9-25-21(16)28/h14-20,23,30H,3-13H2,1-2H3,(H3-2,25,26,27,28,29,31,32,33,34)/q-1/p+2/t16-,17+,18+,19-,20-,23-/m0/s1
Definition date:2022-05-26
Last modified:2024-09-27
Release date:2022-06-22
Identifier:[(1~{S},2~{R})-2-cyclohexylcyclopropyl]methyl ~{N}-[(2~{S})-1-[[(1~{S},2~{S})-1-[bis(oxidanyl)-oxidanylidene-$l^{5}-sulfanyl]-1-oxidanyl-3-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]propan-2-yl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl]carbamate
QUA
QUA
Name:8-HYDROXY-4-(1-HYDROXYETHYL)QUINOLINE-2-CARBOXYLIC ACID
Formula:C12 H13 N O4
SMILES:O=C(O)c1nc2c(c(c1)C(O)C)C=CCC2O
InChi:InChI=1S/C12H13NO4/c1-6(14)8-5-9(12(16)17)13-11-7(8)3-2-4-10(11)15/h2-3,5-6,10,14-15H,4H2,1H3,(H,16,17)/t6-,10-/m0/s1
Definition date:2000-11-02
Last modified:2024-09-27
Identifier:(8S)-8-hydroxy-4-[(1S)-1-hydroxyethyl]-7,8-dihydroquinoline-2-carboxylic acid
Q1B
Q1B
Name:5-(trifluoromethyloxy)-1,3-dihydroindol-2-one
Formula:C9 H6 F3 N O2
SMILES:FC(F)(F)Oc1ccc2NC(=O)Cc2c1
InChi:InChI=1S/C9H6F3NO2/c10-9(11,12)15-6-1-2-7-5(3-6)4-8(14)13-7/h1-3H,4H2,(H,13,14)
Definition date:2020-05-05
Last modified:2024-09-27
Release date:2021-05-12
Identifier:5-(trifluoromethyloxy)-1,3-dihydroindol-2-one
TAR
TAR
Name:D(-)-TARTARIC ACID
Formula:C4 H6 O6
SMILES:O=C(O)C(O)C(O)C(=O)O
InChi:InChI=1S/C4H6O6/c5-1(3(7)8)2(6)4(9)10/h1-2,5-6H,(H,7,8)(H,9,10)/t1-,2-/m0/s1
Definition date:1999-07-08
Last modified:2024-09-27
Identifier:(2S,3S)-2,3-dihydroxybutanedioic acid
MS6
MS6
Name:(2S)-2-amino-4-(methylsulfanyl)butane-1-thiol
Formula:C5 H13 N S2
SMILES:C(N)(CS)CCSC
InChi:InChI=1S/C5H13NS2/c1-8-3-2-5(6)4-7/h5,7H,2-4,6H2,1H3/t5-/m0/s1
Definition date:2020-09-03
Last modified:2024-09-27
Release date:2020-09-23
Identifier:(2S)-2-amino-4-(methylsulfanyl)butane-1-thiol
N6K
N6K
Name:~{N}-(1~{H}-indazol-5-ylmethyl)ethanesulfonamide
Formula:C10 H13 N3 O2 S
SMILES:CC[S](=O)(=O)NCc1ccc2[nH]ncc2c1
InChi:InChI=1S/C10H13N3O2S/c1-2-16(14,15)12-6-8-3-4-10-9(5-8)7-11-13-10/h3-5,7,12H,2,6H2,1H3,(H,11,13)
Synonyms:N-(1H-indazol-5-ylmethyl)ethenesulfonamide (precursor)
Definition date:2022-08-12
Last modified:2024-09-27
Release date:2022-09-28
Identifier:~{N}-(1~{H}-indazol-5-ylmethyl)ethanesulfonamide
W41
W41
Name:6-chlorotetrazolo[1,5-b]pyridazine
Formula:C4 H2 Cl N5
SMILES:n2nc1n(nc(Cl)cc1)n2
InChi:InChI=1S/C4H2ClN5/c5-3-1-2-4-6-8-9-10(4)7-3/h1-2H
Definition date:2020-09-24
Last modified:2024-09-27
Release date:2021-01-13
Identifier:6-chlorotetrazolo[1,5-b]pyridazine
TAU
TAU
Name:2-AMINOETHANESULFONIC ACID
Formula:C2 H7 N O3 S
SMILES:O=S(=O)(O)CCN
InChi:InChI=1S/C2H7NO3S/c3-1-2-7(4,5)6/h1-3H2,(H,4,5,6)
Definition date:2001-12-05
Last modified:2024-09-27
Identifier:2-aminoethanesulfonic acid
TOX
TOX
Name:1-hydroperoxy-L-tryptophan
Formula:C11 H12 N2 O4
SMILES:O=C(O)C(N)Cc2c1ccccc1n(OO)c2
InChi:InChI=1S/C11H12N2O4/c12-9(11(14)15)5-7-6-13(17-16)10-4-2-1-3-8(7)10/h1-4,6,9,16H,5,12H2,(H,14,15)/t9-/m0/s1
Definition date:2006-08-21
Last modified:2024-09-27
Identifier:1-hydroperoxy-L-tryptophan
L4C
L4C
Name:(2E)-2-{[(2S)-2-(ACETYLAMINO)-2-CARBOXYETHOXY]IMINO}PENTANEDIOIC ACID
Formula:C10 H14 N2 O8
SMILES:O=C(O)C(=NOCC(NC(=O)C)C(=O)O)CCC(=O)O
InChi:InChI=1S/C10H14N2O8/c1-5(13)11-7(10(18)19)4-20-12-6(9(16)17)2-3-8(14)15/h7H,2-4H2,1H3,(H,11,13)(H,14,15)(H,16,17)(H,18,19)/b12-6+/t7-/m0/s1
Synonyms:LACTIVICIN
Definition date:2007-01-15
Last modified:2024-09-27
Identifier:(2E)-2-{[(2S)-2-(acetylamino)-2-carboxyethoxy]imino}pentanedioic acid
5GF
5GF
Name:5-fluoro-beta-D-glucopyranose
Formula:C6 H11 F O6
SMILES:FC1(OC(O)C(O)C(O)C1O)CO
InChi:InChI=1S/C6H11FO6/c7-6(1-8)4(11)2(9)3(10)5(12)13-6/h2-5,8-12H,1H2/t2-,3-,4+,5-,6-/m1/s1
Synonyms:5-fluoro-beta-D-glucose
Definition date:2012-09-09
Last modified:2024-09-27
Release date:2012-11-09
Identifier:(2R,3R,4R,5S,6S)-6-fluoro-6-(hydroxymethyl)tetrahydro-2H-pyran-2,3,4,5-tetrol (non-preferred name)
W28
W28
Name:N-[(2S)-1-({(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}amino)-4-methyl-1-oxopentan-2-yl]-1H-indole-2-carboxamide
Formula:C22 H30 N4 O4
SMILES:CC(C)CC(NC(=O)c1cc2ccccc2[NH]1)C(=O)NC(CC1CCNC1=O)CO
InChi:InChI=1S/C22H30N4O4/c1-13(2)9-18(21(29)24-16(12-27)10-15-7-8-23-20(15)28)26-22(30)19-11-14-5-3-4-6-17(14)25-19/h3-6,11,13,15-16,18,25,27H,7-10,12H2,1-2H3,(H,23,28)(H,24,29)(H,26,30)/t15-,16-,18-/m0/s1
Definition date:2023-09-21
Last modified:2024-09-27
Release date:2024-02-07
Identifier:N-[(2S)-1-({(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}amino)-4-methyl-1-oxopentan-2-yl]-1H-indole-2-carboxamide
QGT
QGT
Name:~{N}-tridecylmethanethioamide
Formula:C14 H29 N S
SMILES:CCCCCCCCCCCCCNC=S
InChi:InChI=1S/C14H29NS/c1-2-3-4-5-6-7-8-9-10-11-12-13-15-14-16/h14H,2-13H2,1H3,(H,15,16)
Synonyms:Tetradecyl-1-isothiocyanate (reacted form)
Definition date:2020-06-16
Last modified:2024-09-27
Release date:2023-07-12
Identifier:~{N}-tridecylmethanethioamide
MSA
MSA
Name:(2-S-METHYL) SARCOSINE
Formula:C4 H9 N O2 S
SMILES:O=C(O)C(SC)NC
InChi:InChI=1S/C4H9NO2S/c1-5-3(8-2)4(6)7/h3,5H,1-2H3,(H,6,7)/t3-/m1/s1
Definition date:1999-07-08
Last modified:2024-09-27
Identifier:(2R)-(methylamino)(methylsulfanyl)ethanoic acid
N6N
N6N
Name:3-(3-bromophenyl)-1,4-dihydro-1,2,4-triazole-5-thione
Formula:C8 H6 Br N3 S
SMILES:Brc1cccc(c1)C2=NNC(=S)N2
InChi:InChI=1S/C8H6BrN3S/c9-6-3-1-2-5(4-6)7-10-8(13)12-11-7/h1-4H,(H2,10,11,12,13)
Definition date:2023-01-11
Last modified:2024-09-27
Release date:2023-12-13
Identifier:3-(3-bromophenyl)-1,4-dihydro-1,2,4-triazole-5-thione
5GG
5GG
Name:Deoxyhypusine
Formula:C10 H23 N3 O2
SMILES:NC(C(=O)O)CCCCNCCCCN
InChi:InChI=1S/C10H23N3O2/c11-6-2-4-8-13-7-3-1-5-9(12)10(14)15/h9,13H,1-8,11-12H2,(H,14,15)/t9-/m0/s1
Definition date:2015-09-23
Last modified:2024-09-27
Release date:2016-01-20
Identifier:N~6~-(4-aminobutyl)-L-lysine
TOZ
TOZ
Name:2-[2-(aminomethyl)-1,3-thiazol-4-yl]-1,3-oxazole-4-carboxylic acid
Formula:C8 H7 N3 O3 S
SMILES:NCc1scc(n1)c2occ(n2)C(O)=O
InChi:InChI=1S/C8H7N3O3S/c9-1-6-10-5(3-15-6)7-11-4(2-14-7)8(12)13/h2-3H,1,9H2,(H,12,13)
Definition date:2018-06-04
Last modified:2024-09-27
Release date:2019-01-30
Identifier:2-[2-(aminomethyl)-1,3-thiazol-4-yl]-1,3-oxazole-4-carboxylic acid
OT0
OT0
Name:2-chloranyl-~{N}-[[1-[(2~{S},6~{R})-4-[(4-chlorophenyl)amino]-2,6-dimethyl-oxan-4-yl]carbonylpiperidin-4-yl]methyl]ethanamide
Formula:C22 H31 Cl2 N3 O3
SMILES:C[CH]1C[C](C[CH](C)O1)(Nc2ccc(Cl)cc2)C(=O)N3CC[CH](CC3)CNC(=O)CCl
InChi:InChI=1S/C22H31Cl2N3O3/c1-15-11-22(12-16(2)30-15,26-19-5-3-18(24)4-6-19)21(29)27-9-7-17(8-10-27)14-25-20(28)13-23/h3-6,15-17,26H,7-14H2,1-2H3,(H,25,28)/t15-,16+,22+
Synonyms:RU78299
Definition date:2022-09-19
Last modified:2024-09-27
Release date:2023-09-20
Identifier:2-chloranyl-~{N}-[[1-[(2~{S},6~{R})-4-[(4-chlorophenyl)amino]-2,6-dimethyl-oxan-4-yl]carbonylpiperidin-4-yl]methyl]ethanamide
RMM
RMM
Name:(2E)-2-cyano-3-[3-(1H-pyrazol-4-yl)phenyl]prop-2-enamide
Formula:C13 H10 N4 O
SMILES:N#C/C(C(=O)N)=Cc1cccc(c1)c2cnnc2
InChi:InChI=1S/C13H10N4O/c14-6-11(13(15)18)5-9-2-1-3-10(4-9)12-7-16-17-8-12/h1-5,7-8H,(H2,15,18)(H,16,17)/b11-5+
Definition date:2013-09-09
Last modified:2024-09-27
Release date:2014-10-22
Identifier:(2E)-2-cyano-3-[3-(1H-pyrazol-4-yl)phenyl]prop-2-enamide
5GH
5GH
Name:ethyl (4S)-5-[(3S)-2-oxopyrrolidin-3-yl]-4-[(3-phenylpropanoyl)amino]pent-2-enoate
Formula:C20 H26 N2 O4
SMILES:N2CCC(CC(NC(CCc1ccccc1)=O)[C@H]=[C@H]C(OCC)=O)C2=O
InChi:InChI=1S/C20H26N2O4/c1-2-26-19(24)11-9-17(14-16-12-13-21-20(16)25)22-18(23)10-8-15-6-4-3-5-7-15/h3-7,9,11,16-17H,2,8,10,12-14H2,1H3,(H,21,25)(H,22,23)/b11-9-/t16-,17+/m0/s1
Definition date:2015-09-24
Last modified:2024-09-27
Release date:2016-03-30
Identifier:ethyl (4S)-5-[(3S)-2-oxopyrrolidin-3-yl]-4-[(3-phenylpropanoyl)amino]pent-2-enoate
L4F
L4F
Name:2-[4-[[(2~{S})-1-oxidanylidene-3-phenyl-1-[[(3~{S})-1-phenyl-5-(phenylsulfonyl)pentan-3-yl]amino]propan-2-yl]carbamoyl]piperazin-1-yl]ethyl 4-carbamimidamidobenzoate
Formula:C41 H49 N7 O6 S
SMILES:NC(=N)Nc1ccc(cc1)C(=O)OCCN2CCN(CC2)C(=O)N[CH](Cc3ccccc3)C(=O)N[CH](CCc4ccccc4)CC[S](=O)(=O)c5ccccc5
InChi:InChI=1S/C41H49N7O6S/c42-40(43)45-34-20-17-33(18-21-34)39(50)54-28-27-47-23-25-48(26-24-47)41(51)46-37(30-32-12-6-2-7-13-32)38(49)44-35(19-16-31-10-4-1-5-11-31)22-29-55(52,53)36-14-8-3-9-15-36/h1-15,17-18,20-21,35,37H,16,19,22-30H2,(H,44,49)(H,46,51)(H4,42,43,45)/t35-,37-/m0/s1
Definition date:2022-11-10
Last modified:2024-09-27
Release date:2023-12-13
Identifier:2-[4-[[(2~{S})-1-oxidanylidene-3-phenyl-1-[[(3~{S})-1-phenyl-5-(phenylsulfonyl)pentan-3-yl]amino]propan-2-yl]carbamoyl]piperazin-1-yl]ethyl 4-carbamimidamidobenzoate
UTU
UTU
Name:[2-(3-fluorophenyl)sulfanyl-2-methyl-propyl] ~{N}-[(2~{S})-1-[[3-[(3~{S})-2-$l^{3}-oxidanylidenepyrrolidin-3-yl]-1-$l^{1}-oxidanylsulfonyl-1-oxidanyl-propan-2-yl]-$l^{2}-azanyl]-4-methyl-1-oxidanylidene-pentan-2-yl]carbamate
Formula:C24 H36 F N3 O8 S2
SMILES:CC(C)CC(NC(=O)OCC(C)(C)Sc1cccc(F)c1)C(=O)NC(CC1CCNC1=O)C(O)S(=O)(=O)O
InChi:InChI=1S/C24H36FN3O8S2/c1-14(2)10-18(28-23(32)36-13-24(3,4)37-17-7-5-6-16(25)12-17)21(30)27-19(22(31)38(33,34)35)11-15-8-9-26-20(15)29/h5-7,12,14-15,18-19,22,31H,8-11,13H2,1-4H3,(H,26,29)(H,27,30)(H,28,32)(H,33,34,35)/t15-,18-,19-,22+/m0/s1
Definition date:2022-08-25
Last modified:2024-09-27
Release date:2022-09-07
Identifier:(1R,2S)-2-{[N-({2-[(3-fluorophenyl)sulfanyl]-2-methylpropoxy}carbonyl)-L-leucyl]amino}-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid
QUI
QUI
Name:2-CARBOXYQUINOXALINE
Formula:C9 H6 N2 O2
SMILES:O=C(O)c1nc2ccccc2nc1
InChi:InChI=1S/C9H6N2O2/c12-9(13)8-5-10-6-3-1-2-4-7(6)11-8/h1-5H,(H,12,13)
Definition date:1999-07-08
Last modified:2024-09-27
Identifier:quinoxaline-2-carboxylic acid

243531

数据于2025-10-22公开中

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