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T4D
T4D
Name:2-[(4-acetylpiperazin-1-yl)sulfonyl]benzonitrile
Formula:C13 H15 N3 O3 S
SMILES:N1(CCN(CC1)C(C)=O)S(c2ccccc2C#N)(=O)=O
InChi:InChI=1S/C13H15N3O3S/c1-11(17)15-6-8-16(9-7-15)20(18,19)13-5-3-2-4-12(13)10-14/h2-5H,6-9H2,1H3
Definition date:2020-03-16
Last modified:2024-09-27
Release date:2020-03-25
Identifier:2-[(4-acetylpiperazin-1-yl)sulfonyl]benzonitrile
WGB
WGB
Name:(2~{S})-2-(methylamino)-3-[4-[oxidanyl(oxidanylidene)-$l^{4}-azanyl]phenyl]propanoic acid
Formula:C10 H13 N2 O4
SMILES:CN[CH](Cc1ccc(cc1)[N-](O)=O)C(O)=O
InChi:InChI=1S/C10H13N2O4/c1-11-9(10(13)14)6-7-2-4-8(5-3-7)12(15)16/h2-5,9,11H,6H2,1H3,(H,13,14)(H,15,16)/q-1/t9-/m0/s1
Definition date:2023-10-03
Last modified:2024-09-27
Release date:2024-03-27
Identifier:(2~{S})-2-(methylamino)-3-[4-[oxidanyl(oxidanylidene)azanuidyl]phenyl]propanoic acid
XU5
XU5
Name:(2S,4R)-4-(2-chlorophenyl)sulfonyl-N-[1-(iminomethyl)cyclopropyl]-1-[1-(4-methylphenyl)cyclopropyl]carbonyl-pyrrolidine-2-carboxamide
Formula:C26 H28 Cl N3 O4 S
SMILES:O=S(=O)(c1ccccc1Cl)C5CC(C(=O)NC2(C=[N@H])CC2)N(C(=O)C4(c3ccc(cc3)C)CC4)C5
InChi:InChI=1S/C26H28ClN3O4S/c1-17-6-8-18(9-7-17)26(12-13-26)24(32)30-15-19(35(33,34)22-5-3-2-4-20(22)27)14-21(30)23(31)29-25(16-28)10-11-25/h2-9,16,19,21,28H,10-15H2,1H3,(H,29,31)/b28-16+/t19-,21+/m1/s1
Definition date:2010-10-15
Last modified:2024-09-27
Identifier:(4R)-4-[(2-chlorophenyl)sulfonyl]-N-{1-[(E)-iminomethyl]cyclopropyl}-1-{[1-(4-methylphenyl)cyclopropyl]carbonyl}-L-prolinamide
YS7
YS7
Name:(1R,2S,3S,4R,6S)-4,6-diamino-3-{[3-deoxy-4-C-methyl-3-(methylamino)-beta-L-arabinopyranosyl]oxy}-2-hydroxycyclohexyl 2-amino-2,3,4,6-tetradeoxy-6-[({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)amino]-alpha-D-erythro-hexopyranoside
Formula:C27 H49 N6 O12 P
SMILES:O=P(O)(O)OCc1cnc(C)c(O)c1CNCC1CCC(N)C(O1)OC1C(O)C(OC2OCC(C)(O)C(NC)C2O)C(N)CC1N
InChi:InChI=1S/C27H49N6O12P/c1-12-19(34)15(13(7-33-12)10-42-46(38,39)40)9-32-8-14-4-5-16(28)25(43-14)44-22-17(29)6-18(30)23(20(22)35)45-26-21(36)24(31-3)27(2,37)11-41-26/h7,14,16-18,20-26,31-32,34-37H,4-6,8-11,28-30H2,1-3H3,(H2,38,39,40)/t14-,16+,17-,18+,20-,21+,22+,23-,24+,25+,26+,27-/m0/s1
Definition date:2021-03-30
Last modified:2024-09-27
Release date:2021-09-22
Identifier:(1R,2S,3S,4R,6S)-4,6-diamino-3-{[3-deoxy-4-C-methyl-3-(methylamino)-beta-L-arabinopyranosyl]oxy}-2-hydroxycyclohexyl 2-amino-2,3,4,6-tetradeoxy-6-[({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)amino]-alpha-D-erythro-hexopyranoside
YBH
YBH
Name:4-OXO-3-{6-[4-(QUINOXALIN-2-YLOXY)-BENZOYLAMINO]-2-THIOPHEN-2-YL-HEXANOYLAMINO}-BUTYRIC ACID
Formula:C29 H28 N4 O6 S
SMILES:O=C(O)CC(C=O)NC(=O)C(c1sccc1)CCCCNC(=O)c4ccc(Oc2nc3c(nc2)cccc3)cc4
InChi:InChI=1S/C29H28N4O6S/c34-18-20(16-27(35)36)32-29(38)22(25-9-5-15-40-25)6-3-4-14-30-28(37)19-10-12-21(13-11-19)39-26-17-31-23-7-1-2-8-24(23)33-26/h1-2,5,7-13,15,17-18,20,22H,3-4,6,14,16H2,(H,30,37)(H,32,38)(H,35,36)/t20-,22-/m0/s1
Definition date:2004-01-09
Last modified:2024-09-27
Identifier:(3S)-4-oxo-3-{[(2R)-6-({[4-(quinoxalin-2-yloxy)phenyl]carbonyl}amino)-2-thiophen-2-ylhexanoyl]amino}butanoic acid
XU7
XU7
Name:(2S)-2-amino-4-boronobutanoic acid
Formula:C4 H10 B N O4
SMILES:B(O)(CCC(C(O)=O)N)O
InChi:InChI=1S/C4H10BNO4/c6-3(4(7)8)1-2-5(9)10/h3,9-10H,1-2,6H2,(H,7,8)/t3-/m0/s1
Definition date:2021-01-13
Last modified:2024-09-27
Release date:2022-02-23
Identifier:(2S)-2-amino-4-boronobutanoic acid
WGE
WGE
Name:benzyl (3S)-3-({(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}carbamoyl)-2-azaspiro[4.4]nonane-2-carboxylate
Formula:C24 H33 N3 O5
SMILES:O=C1NCCC1CC(CO)NC(=O)C1CC2(CCCC2)CN1C(=O)OCc1ccccc1
InChi:InChI=1S/C24H33N3O5/c28-14-19(12-18-8-11-25-21(18)29)26-22(30)20-13-24(9-4-5-10-24)16-27(20)23(31)32-15-17-6-2-1-3-7-17/h1-3,6-7,18-20,28H,4-5,8-16H2,(H,25,29)(H,26,30)/t18-,19-,20-/m0/s1
Definition date:2023-05-12
Last modified:2024-09-27
Release date:2023-08-30
Identifier:benzyl (3S)-3-({(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}carbamoyl)-2-azaspiro[4.4]nonane-2-carboxylate
V52
V52
Name:1-[(7S)-11-chloro-12-(5-methyl-1H-indazol-4-yl)-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-5-yl]prop-2-en-1-one
Formula:C24 H23 Cl N6 O2
SMILES:CCC(=O)N1CCN2[CH](COc3c(Cl)c(cc4ncnc2c34)c5c(C)ccc6n[nH]cc56)C1
InChi:InChI=1S/C24H23ClN6O2/c1-3-19(32)30-6-7-31-14(10-30)11-33-23-21-18(26-12-27-24(21)31)8-15(22(23)25)20-13(2)4-5-17-16(20)9-28-29-17/h4-5,8-9,12,14H,3,6-7,10-11H2,1-2H3,(H,28,29)/t14-/m0/s1
Definition date:2021-04-14
Last modified:2024-09-27
Release date:2022-04-20
YBJ
YBJ
Name:(2~{S},4~{S},5~{R},6~{S})-4-azanyl-5-methoxy-6-methyl-oxan-2-ol
Formula:C7 H15 N O3
SMILES:CO[CH]1[CH](N)C[CH](O)O[CH]1C
InChi:InChI=1S/C7H15NO3/c1-4-7(10-2)5(8)3-6(9)11-4/h4-7,9H,3,8H2,1-2H3/t4-,5-,6?,7-/m0/s1
Synonyms:L-actinosamine
Definition date:2021-02-16
Last modified:2024-09-27
Release date:2022-12-07
Identifier:(2~{S},4~{S},5~{R},6~{S})-4-azanyl-5-methoxy-6-methyl-oxan-2-ol
VKZ
VKZ
Name:4-[2-(4-azanyl-9-chloranyl-2',3',4',5',6'-pentamethyl-7-oxidanylidene-spiro[1$l^{4},8-diaza-9$l^{8}-iridabicyclo[4.3.0]nona-1,3,5-triene-9,1'-1$l^{8}-iridapentacyclo[2.2.0.0^{1,3}.0^{1,5}.0^{2,6}]hexane]-8-yl)ethyl]benzenesulfonamide
Formula:C24 H30 Cl Ir N4 O3 S
SMILES:CC1C(C)C(C)C(C)C1C.Nc2cc[n+]3[Ir](Cl)N(CCc4ccc(cc4)[S](N)(=O)=O)C(=O)c3c2
InChi:InChI=1S/C14H16N4O3S.C10H15.ClH.Ir/c15-11-6-8-17-13(9-11)14(19)18-7-5-10-1-3-12(4-2-10)22(16,20)21
Definition date:2021-05-26
Last modified:2024-09-27
Release date:2021-12-01
Identifier:4-[2-(4'-azanyl-1-chloranyl-2,3,4,5,6-pentamethyl-7'-oxidanylidene-spiro[1$l^{8}-iridapentacyclo[2.2.0.0^{1,3}.0^{1,5}.0^{2,6}]hexane-1,9'-8-aza-1-azonia-9$l^{8}-iridabicyclo[4.3.0]nona-1,3,5-triene]-8'-yl)ethyl]benzenesulfonamide
WGF
WGF
Name:3-[(1-cyclopropyl-4,6-difluoro-1H-benzimidazol-5-yl)ethynyl]-1-[(3R,5R)-5-(methoxymethyl)-1-propanoylpyrrolidin-3-yl]-5-(methylamino)-1H-pyrazole-4-carboxamide
Formula:C26 H29 F2 N7 O3
SMILES:CCC(=O)N1CC(CC1COC)n1nc(C#Cc2c(F)cc3n(cnc3c2F)C2CC2)c(c1NC)C(N)=O
InChi:InChI=1S/C26H29F2N7O3/c1-4-21(36)33-11-15(9-16(33)12-38-3)35-26(30-2)22(25(29)37)19(32-35)8-7-17-18(27)10-20-24(23(17)28)31-13-34(20)14-5-6-14/h10,13-16,30H,4-6,9,11-12H2,1-3H3,(H2,29,37)/t15-,16+/m0/s1
Synonyms:KIN-3248
Definition date:2023-10-03
Last modified:2024-09-27
Release date:2024-02-07
Identifier:3-[(1-cyclopropyl-4,6-difluoro-1H-benzimidazol-5-yl)ethynyl]-1-[(3R,5R)-5-(methoxymethyl)-1-propanoylpyrrolidin-3-yl]-5-(methylamino)-1H-pyrazole-4-carboxamide
V53
V53
Name:8-azanyl-4-(phosphonomethoxy)quinoline-2-carboxylic acid
Formula:C11 H11 N2 O6 P
SMILES:Nc1cccc2c(OC[P](O)(O)=O)cc(nc12)C(O)=O
InChi:InChI=1S/C11H11N2O6P/c12-7-3-1-2-6-9(19-5-20(16,17)18)4-8(11(14)15)13-10(6)7/h1-4H,5,12H2,(H,14,15)(H2,16,17,18)
Definition date:2023-02-21
Last modified:2024-09-27
Release date:2023-07-19
Identifier:8-azanyl-4-(phosphonomethoxy)quinoline-2-carboxylic acid
ZE9
ZE9
Name:1-[(3R,5R)-5-(furan-2-yl)-3-(5-methylfuran-2-yl)pyrazolidin-1-yl]ethan-1-one
Formula:C14 H16 N2 O3
SMILES:CC(=O)N1NC(CC1c1ccco1)c1ccc(C)o1
InChi:InChI=1S/C14H16N2O3/c1-9-5-6-13(19-9)11-8-12(14-4-3-7-18-14)16(15-11)10(2)17/h3-7,11-12,15H,8H2,1-2H3/t11-,12-/m1/s1
Definition date:2023-06-23
Last modified:2024-09-27
Release date:2023-07-12
Identifier:1-[(3R,5R)-5-(furan-2-yl)-3-(5-methylfuran-2-yl)pyrazolidin-1-yl]ethan-1-one
SQI
SQI
Name:hexadecan-1-amine
Formula:C16 H35 N
SMILES:CCCCCCCCCCCCCCCCN
InChi:InChI=1S/C16H35N/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17/h2-17H2,1H3
Definition date:2022-07-07
Last modified:2024-09-27
Release date:2022-12-07
Identifier:hexadecan-1-amine
T4J
T4J
Name:N-[3-(thiomorpholine-4-carbonyl)phenyl]acetamide
Formula:C13 H16 N2 O2 S
SMILES:N1(CCSCC1)C(c2cccc(c2)NC(C)=O)=O
InChi:InChI=1S/C13H16N2O2S/c1-10(16)14-12-4-2-3-11(9-12)13(17)15-5-7-18-8-6-15/h2-4,9H,5-8H2,1H3,(H,14,16)
Definition date:2020-03-16
Last modified:2024-09-27
Release date:2020-03-25
Identifier:N-[3-(thiomorpholine-4-carbonyl)phenyl]acetamide
TJ7
TJ7
Name:(2R,4S)-2-[(1S)-1-{[(2R)-2-carboxy-2-(thiophen-3-yl)acetyl]amino}-1-methoxy-2-oxoethyl]-5,5-dimethyl-1,3-thiazolidine-4 -carboxylic acid
Formula:C16 H20 N2 O7 S2
SMILES:O=CC(OC)(C1SC(C(N1)C(O)=O)(C)C)NC(=O)C(C(O)=O)c2cscc2
InChi:InChI=1S/C16H20N2O7S2/c1-15(2)10(13(23)24)17-14(27-15)16(7-19,25-3)18-11(20)9(12(21)22)8-4-5-26-6-8/h4-7,9-10,14,17H,1-3H3,(H,18,20)(H,21,22)(H,23,24)/t9-,10+,14-,16+/m1/s1
Synonyms:temocillin
Definition date:2019-10-15
Last modified:2024-09-27
Release date:2019-10-30
Identifier:(2R,4S)-2-[(1S)-1-{[(2R)-2-carboxy-2-(thiophen-3-yl)acetyl]amino}-1-methoxy-2-oxoethyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid
WGI
WGI
Name:benzyl (3S)-3-({(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}carbamoyl)-2-azaspiro[4.5]decane-2-carboxylate
Formula:C25 H35 N3 O5
SMILES:O=C1NCCC1CC(CO)NC(=O)C1CC2(CCCCC2)CN1C(=O)OCc1ccccc1
InChi:InChI=1S/C25H35N3O5/c29-15-20(13-19-9-12-26-22(19)30)27-23(31)21-14-25(10-5-2-6-11-25)17-28(21)24(32)33-16-18-7-3-1-4-8-18/h1,3-4,7-8,19-21,29H,2,5-6,9-17H2,(H,26,30)(H,27,31)/t19-,20-,21-/m0/s1
Definition date:2023-05-12
Last modified:2024-09-27
Release date:2023-08-30
Identifier:benzyl (3S)-3-({(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}carbamoyl)-2-azaspiro[4.5]decane-2-carboxylate
TJ8
TJ8
Name:2-bromanyl-4-(2-phenylimidazol-1-yl)benzaldehyde
Formula:C16 H11 Br N2 O
SMILES:Brc1cc(ccc1C=O)n2ccnc2c3ccccc3
InChi:InChI=1S/C16H11BrN2O/c17-15-10-14(7-6-13(15)11-20)19-9-8-18-16(19)12-4-2-1-3-5-12/h1-11H
Synonyms:LvD1009
Definition date:2020-12-22
Last modified:2024-09-27
Release date:2021-06-16
Identifier:2-bromanyl-4-(2-phenylimidazol-1-yl)benzaldehyde
VZN
VZN
Name:{6-[(3-hydroxy-2-methylphenoxy)methyl]pyridin-2-yl}methyl nitrate
Formula:C14 H14 N2 O5
SMILES:Oc1cccc(OCc2cccc(CO[N+]([O-])=O)n2)c1C
InChi:InChI=1S/C14H14N2O5/c1-10-13(17)6-3-7-14(10)20-8-11-4-2-5-12(15-11)9-21-16(18)19/h2-7,17H,8-9H2,1H3
Definition date:2022-09-24
Last modified:2024-09-27
Release date:2022-11-16
Identifier:{6-[(3-hydroxy-2-methylphenoxy)methyl]pyridin-2-yl}methyl nitrate
V56
V56
Name:(4S,7S,17S)-17-(3-chlorophenyl)-7-(hydroxymethyl)-4-(2-methylpropyl)-1-oxa-3,6,11-triazacycloheptadecane-2,5,10-trione
Formula:C24 H36 Cl N3 O5
SMILES:O=C1OC(CCCCCNC(CCC(NC(C(N1)CC(C)C)=O)CO)=O)c2cc(ccc2)Cl
InChi:InChI=1S/C24H36ClN3O5/c1-16(2)13-20-23(31)27-19(15-29)10-11-22(30)26-12-5-3-4-9-21(33-24(32)28-20)17-7-6-8-18(25)14-17/h6-8,14,16,19-21,29H,3-5,9-13,15H2,1-2H3,(H,26,30)(H,27,31)(H,28,32)/t19-,20-,21-/m0/s1
Definition date:2016-09-30
Last modified:2024-09-27
Release date:2017-01-11
Identifier:(4S,7S,17S)-17-(3-chlorophenyl)-7-(hydroxymethyl)-4-(2-methylpropyl)-1-oxa-3,6,11-triazacycloheptadecane-2,5,10-trione
TXY
TXY
Name:3-[(5S)-4,5-dihydroxycyclohexa-1,3-dien-1-yl]-L-alanine
Formula:C9 H13 N O4
SMILES:O=C(O)C(N)CC1=CC=C(O)C(O)C1
InChi:InChI=1S/C9H13NO4/c10-6(9(13)14)3-5-1-2-7(11)8(12)4-5/h1-2,6,8,11-12H,3-4,10H2,(H,13,14)/t6-,8-/m0/s1
Definition date:2013-05-27
Last modified:2024-09-27
Release date:2014-06-25
Identifier:3-[(5S)-4,5-dihydroxycyclohexa-1,3-dien-1-yl]-L-alanine
XDV
XDV
Name:2-[2-(2-aminoethoxy)ethoxy]acetamide
Formula:C6 H14 N2 O3
SMILES:NC(COCCOCCN)=O
InChi:InChI=1S/C6H14N2O3/c7-1-2-10-3-4-11-5-6(8)9/h1-5,7H2,(H2,8,9)
Definition date:2020-12-11
Last modified:2024-09-27
Release date:2020-12-23
Identifier:2-[2-(2-aminoethoxy)ethoxy]acetamide
UCV
UCV
Name:1-[(2~{S})-2-azanyl-3-methyl-butyl]urea
Formula:C6 H15 N3 O
SMILES:CC(C)[CH](N)CNC(N)=O
InChi:InChI=1S/C6H15N3O/c1-4(2)5(7)3-9-6(8)10/h4-5H,3,7H2,1-2H3,(H3,8,9,10)/t5-/m1/s1
Definition date:2018-08-22
Last modified:2024-09-27
Release date:2020-07-08
Identifier:1-[(2~{S})-2-azanyl-3-methyl-butyl]urea
YBP
YBP
Name:~{N}-(8-chloranylquinolin-2-yl)propanamide
Formula:C12 H11 Cl N2 O
SMILES:CCC(=O)Nc1ccc2cccc(Cl)c2n1
InChi:InChI=1S/C12H11ClN2O/c1-2-11(16)14-10-7-6-8-4-3-5-9(13)12(8)15-10/h3-7H,2H2,1H3,(H,14,15,16)
Definition date:2023-06-13
Last modified:2024-09-27
Release date:2023-06-28
Identifier:~{N}-(8-chloranylquinolin-2-yl)propanamide
VL5
VL5
Name:(2S)-2-[(Z)-[1-(2-azanyl-1,3-thiazol-4-yl)-2-[[(2S)-3-methyl-1-oxidanylidene-3-(sulfooxyamino)butan-2-yl]amino]-2-oxidanylidene-ethylidene]amino]oxy-3-[4-[N-[(3R)-piperidin-3-yl]carbamimidoyl]phenoxy]propanoic acid
Formula:C25 H34 N8 O10 S2
SMILES:CC(C)(NO[S](O)(=O)=O)[CH](NC(=O)C(=NO[CH](COc1ccc(cc1)C(=N)N[CH]2CCCNC2)C(O)=O)c3csc(N)n3)C=O
InChi:InChI=1S/C25H34N8O10S2/c1-25(2,33-43-45(38,39)40)19(11-34)31-22(35)20(17-13-44-24(27)30-17)32-42-18(23(36)37)12-41-16-7-5-14(6-8-16)21(26)29-15-4-3-9-28-10-15/h5-8,11,13,15,18-19,28,33H,3-4,9-10,12H2,1-2H3,(H2,26,29)(H2,27,30)(H,31,35)(H,36,37)(H,38,39,40)/b32-20-/t15-,18+,19-/m1/s1
Synonyms:AIC499 (bound)
Definition date:2021-05-27
Last modified:2024-09-27
Release date:2021-08-04
Identifier:(2~{S})-2-[(~{Z})-[1-(2-azanyl-1,3-thiazol-4-yl)-2-[[(2~{S})-3-methyl-1-oxidanylidene-3-(sulfooxyamino)butan-2-yl]amino]-2-oxidanylidene-ethylidene]amino]oxy-3-[4-[~{N}-[(3~{R})-piperidin-3-yl]carbamimidoyl]phenoxy]propanoic acid

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數據於2024-10-09公開中

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