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Q5T
Q5T
Name:(4~{S})-4-[[(2~{S})-2-[[(2~{S})-2-[[(2~{S})-2-[3-[2-[2-[2-[2-[5-[(3~{a}~{S},4~{R},6~{a}~{R})-2-oxidanylidene-3,3~{a},4,6~{a}-tetrahydro-1~{H}-thieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]butanoyl]amino]-3,3-dimethyl-butanoyl]amino]-4-methyl-pentanoyl]amino]-6-methylsulfonyl-hexanamide
Formula:C44 H80 N8 O13 S2
SMILES:CC[CH](NC(=O)CCOCCOCCOCCOCCNC(=O)CCCC[CH]1[SH]=C[CH]2NC(=O)N[CH]12)C(=O)N[CH](C(=O)N[CH](CC(C)C)C(=O)N[CH](CCC(N)=O)CC[S](C)(=O)=O)C(C)(C)C
InChi:InChI=1S/C44H80N8O13S2/c1-8-31(40(56)52-39(44(4,5)6)42(58)49-32(27-29(2)3)41(57)47-30(13-14-35(45)53)16-26-67(7,60)61)48-37(55)15-18-62-20-22-64-24-25-65-23-21-63-19-17-46-36(54)12-10-9-11-34-38-33(28-66-34)50-43(59)51-38/h28-34,38-39,66H,8-27H2,1-7H3,(H2,45,53)(H,46,54)(H,47,57)(H,48,55)(H,49,58)(H,52,56)(H2,50,51,59)/t30-,31-,32-,33-,34+,38-,39+/m0/s1
Definition date:2020-05-18
Last modified:2024-09-27
Release date:2020-06-17
Identifier:(4~{S})-4-[[(2~{S})-2-[[(2~{S})-2-[[(2~{S})-2-[3-[2-[2-[2-[2-[5-[(3~{a}~{S},4~{R},6~{a}~{R})-2-oxidanylidene-3,3~{a},4,6~{a}-tetrahydro-1~{H}-thieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]butanoyl]amino]-3,3-dimethyl-butanoyl]amino]-4-methyl-pentanoyl]amino]-6-methylsulfonyl-hexanamide
QYS
QYS
Name:(1S,2S)-2-[(N-{[(4,4-difluorocyclohexyl)methoxy]carbonyl}-L-leucyl)amino]-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid
Formula:C21 H35 F2 N3 O8 S
SMILES:C2(F)(CCC(COC(=O)NC(CC(C)C)C(NC(CC1C(=O)NCC1)C(S(=O)(=O)O)O)=O)CC2)F
InChi:InChI=1S/C21H35F2N3O8S/c1-12(2)9-15(26-20(30)34-11-13-3-6-21(22,23)7-4-13)18(28)25-16(19(29)35(31,32)33)10-14-5-8-24-17(14)27/h12-16,19,29H,3-11H2,1-2H3,(H,24,27)(H,25,28)(H,26,30)(H,31,32,33)/t14-,15-,16-,19?/m0/s1
Definition date:2020-01-15
Last modified:2024-09-27
Release date:2020-07-08
Identifier:(1S,2S)-2-[(N-{[(4,4-difluorocyclohexyl)methoxy]carbonyl}-L-leucyl)amino]-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid
NAU
NAU
Name:4,4,6,7,8,9-HEXAHYDROXY-5-METHYLCARBOXAMIDONONANOIC ACID
Formula:C11 H21 N O9
SMILES:O=C(NC(C(O)(O)CCC(=O)O)C(O)C(O)C(O)CO)C
InChi:InChI=1S/C11H21NO9/c1-5(14)12-10(9(19)8(18)6(15)4-13)11(20,21)3-2-7(16)17/h6,8-10,13,15,18-21H,2-4H2,1H3,(H,12,14)(H,16,17)/t6-,8-,9+,10+/m1/s1
Definition date:2000-07-14
Last modified:2024-09-27
Identifier:(5S,6R,7S,8R)-5-(acetylamino)-4,4,6,7,8,9-hexahydroxynonanoic acid (non-preferred name)
NAV
NAV
Name:6,7,8,9-TETRAHYDROXY-5-METHYLCARBOXAMIDO-4-OXONONANOIC ACID
Formula:C11 H19 N O8
SMILES:O=C(O)CCC(=O)C(NC(=O)C)C(O)C(O)C(O)CO
InChi:InChI=1S/C11H19NO8/c1-5(14)12-9(6(15)2-3-8(17)18)11(20)10(19)7(16)4-13/h7,9-11,13,16,19-20H,2-4H2,1H3,(H,12,14)(H,17,18)/t7-,9-,10-,11-/m1/s1
Definition date:2000-07-17
Last modified:2024-09-27
Identifier:5-(acetylamino)-2,3,5-trideoxy-D-manno-non-4-ulosonic acid
LN7
LN7
Name:N~5~-[(1S)-1-aminopentyl]-L-ornithine
Formula:C10 H23 N3 O2
SMILES:O=C(O)C(N)CCCNC(N)CCCC
InChi:InChI=1S/C10H23N3O2/c1-2-3-6-9(12)13-7-4-5-8(11)10(14)15/h8-9,13H,2-7,11-12H2,1H3,(H,14,15)/t8-,9-/m0/s1
Definition date:2010-10-20
Last modified:2024-09-27
Identifier:N~5~-[(1S)-1-aminopentyl]-L-ornithine
5KO
5KO
Name:(3R)-3-hydroxybutanal
Formula:C4 H8 O2
SMILES:O=CCC(C)O
InChi:InChI=1S/C4H8O2/c1-4(6)2-3-5/h3-4,6H,2H2,1H3/t4-/m1/s1
Synonyms:Faropenem adduct
Definition date:2015-10-13
Last modified:2024-09-27
Release date:2016-10-26
Identifier:(3R)-3-hydroxybutanal
UY7
UY7
Name:(4S)-4-hydroxy-D-proline
Formula:C5 H9 N O3
SMILES:C1C(O)CNC1C(O)=O
InChi:InChI=1S/C5H9NO3/c7-3-1-4(5(8)9)6-2-3/h3-4,6-7H,1-2H2,(H,8,9)/t3-,4+/m0/s1
Definition date:2020-06-04
Last modified:2024-09-27
Release date:2020-12-30
Identifier:(4S)-4-hydroxy-D-proline
Q5X
Q5X
Name:4-chloranyl-6-fluoranyl-~{N}3-[2-fluoranyl-4-(oxetan-3-yl)phenyl]-~{N}1-[(2-methoxyphenyl)methyl]benzene-1,3-dicarboxamide
Formula:C25 H21 Cl F2 N2 O4
SMILES:COc1ccccc1CNC(=O)c2cc(C(=O)Nc3ccc(cc3F)C4COC4)c(Cl)cc2F
InChi:InChI=1S/C25H21ClF2N2O4/c1-33-23-5-3-2-4-15(23)11-29-24(31)18-9-17(19(26)10-20(18)27)25(32)30-22-7-6-14(8-21(22)28)16-12-34-13-16/h2-10,16H,11-13H2,1H3,(H,29,31)(H,30,32)
Definition date:2022-10-14
Last modified:2024-09-27
Release date:2022-12-28
Identifier:4-chloranyl-6-fluoranyl-~{N}3-[2-fluoranyl-4-(oxetan-3-yl)phenyl]-~{N}1-[(2-methoxyphenyl)methyl]benzene-1,3-dicarboxamide
OXD
OXD
Name:OXALIC ACID
Formula:C2 H2 O4
SMILES:O=C(O)C(=O)O
InChi:InChI=1S/C2H2O4/c3-1(4)2(5)6/h(H,3,4)(H,5,6)
Definition date:2003-06-20
Last modified:2024-09-27
Identifier:ethanedioic acid
QYX
QYX
Name:2-[4-[(4-hydroxyphenyl)methyl]-2-(3-methylsulfanylpropanimidoyl)-5-oxidanylidene-imidazol-1-ium-1-yl]ethanoic acid
Formula:C16 H18 N3 O4 S
SMILES:CSCCC(=N)C1=[N+](CC(O)=O)C(=O)C(=N1)Cc2ccc(O)cc2
InChi:InChI=1S/C16H17N3O4S/c1-24-7-6-12(17)15-18-13(16(23)19(15)9-14(21)22)8-10-2-4-11(20)5-3-10/h2-5,17H,6-9H2,1H3,(H-,20,21,22)/p+1/b17-12-
Synonyms:CHROMOPHORE (MET-TYR-GLY)
Definition date:2022-11-18
Last modified:2024-09-27
Release date:2023-02-15
Identifier:2-[4-[(4-hydroxyphenyl)methyl]-2-(3-methylsulfanylpropanimidoyl)-5-oxidanylidene-imidazol-1-ium-1-yl]ethanoic acid
UYA
UYA
Name:(4R)-4-hydroxy-D-proline
Formula:C5 H9 N O3
SMILES:N1CC(CC1C(O)=O)O
InChi:InChI=1S/C5H9NO3/c7-3-1-4(5(8)9)6-2-3/h3-4,6-7H,1-2H2,(H,8,9)/t3-,4-/m1/s1
Definition date:2020-06-04
Last modified:2024-09-27
Release date:2020-12-30
Identifier:(4R)-4-hydroxy-D-proline
L8X
L8X
Name:methyl (1S,3R)-2-(chloroacetyl)-1-[4-(methoxycarbonyl)phenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate
Formula:C23 H21 Cl N2 O5
SMILES:O=C(OC)c1ccc(cc1)C1c2[NH]c3ccccc3c2CC(C(=O)OC)N1C(=O)CCl
InChi:InChI=1S/C23H21ClN2O5/c1-30-22(28)14-9-7-13(8-10-14)21-20-16(15-5-3-4-6-17(15)25-20)11-18(23(29)31-2)26(21)19(27)12-24/h3-10,18,21,25H,11-12H2,1-2H3/t18-,21+/m1/s1
Definition date:2022-03-01
Last modified:2024-09-27
Release date:2022-12-07
Identifier:methyl (1S,3R)-2-(chloroacetyl)-1-[4-(methoxycarbonyl)phenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate
QL9
QL9
Name:3-bromanyl-4-methanoyl-~{N}-methyl-~{N}-(2-sulfanylethyl)benzamide
Formula:C11 H12 Br N O2 S
SMILES:CN(CCS)C(=O)c1ccc(C=O)c(Br)c1
InChi:InChI=1S/C11H12BrNO2S/c1-13(4-5-16)11(15)8-2-3-9(7-14)10(12)6-8/h2-3,6-7,16H,4-5H2,1H3
Definition date:2022-11-08
Last modified:2024-09-27
Release date:2023-03-29
Identifier:3-bromanyl-4-methanoyl-~{N}-methyl-~{N}-(2-sulfanylethyl)benzamide
RQZ
RQZ
Name:3-[3-(propanoylamino)phenyl]-1~{H}-pyrrolo[2,3-b]pyridine-5-carboxamide
Formula:C17 H16 N4 O2
SMILES:CCC(=O)Nc1cccc(c1)c2c[nH]c3ncc(cc23)C(N)=O
InChi:InChI=1S/C17H16N4O2/c1-2-15(22)21-12-5-3-4-10(6-12)14-9-20-17-13(14)7-11(8-19-17)16(18)23/h3-9H,2H2,1H3,(H2,18,23)(H,19,20)(H,21,22)
Definition date:2020-10-20
Last modified:2024-09-27
Release date:2020-12-02
Identifier:3-[3-(propanoylamino)phenyl]-1~{H}-pyrrolo[2,3-b]pyridine-5-carboxamide
OXE
OXE
Name:ORTHO-XYLENE
Formula:C8 H10
SMILES:c1cccc(c1C)C
InChi:InChI=1S/C8H10/c1-7-5-3-4-6-8(7)2/h3-6H,1-2H3
Definition date:1999-07-08
Last modified:2024-09-27
Identifier:1,2-dimethylbenzene
MWN
MWN
Name:methyl (3R)-5-bromo-3-hydroxy-2-oxo-2,3-dihydro-1H-indole-7-carboxylate
Formula:C10 H8 Br N O4
SMILES:O=C(OC)c1cc(Br)cc2c1NC(=O)C2O
InChi:InChI=1S/C10H8BrNO4/c1-16-10(15)6-3-4(11)2-5-7(6)12-9(14)8(5)13/h2-3,8,13H,1H3,(H,12,14)/t8-/m1/s1
Definition date:2023-08-16
Last modified:2024-09-27
Release date:2023-11-08
Identifier:methyl (3R)-5-bromo-3-hydroxy-2-oxo-2,3-dihydro-1H-indole-7-carboxylate
NB2
NB2
Name:(1R,2S,5S)-N-{(1Z,2S)-1-imino-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-6,6-dimethyl-3-[3-methyl-N-({1-[(2-methylpropane-2-sulfonyl)methyl]cyclohexyl}carbamoyl)-L-valyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
Formula:C33 H56 N6 O6 S
SMILES:CC1(C)C2C(C(=O)NC(C=N)CC3CCNC3=O)N(CC21)C(=O)C(NC(=O)NC1(CS(=O)(=O)C(C)(C)C)CCCCC1)C(C)(C)C
InChi:InChI=1S/C33H56N6O6S/c1-30(2,3)25(37-29(43)38-33(13-10-9-11-14-33)19-46(44,45)31(4,5)6)28(42)39-18-22-23(32(22,7)8)24(39)27(41)36-21(17-34)16-20-12-15-35-26(20)40/h17,20-25,34H,9-16,18-19H2,1-8H3,(H,35,40)(H,36,41)(H2,37,38,43)/b34-17-/t20-,21-,22-,23-,24-,25+/m0/s1
Definition date:2022-01-10
Last modified:2024-09-27
Release date:2022-03-02
Identifier:(1R,2S,5S)-N-{(1Z,2S)-1-imino-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-6,6-dimethyl-3-[3-methyl-N-({1-[(2-methylpropane-2-sulfonyl)methyl]cyclohexyl}carbamoyl)-L-valyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
NB3
NB3
Name:~{N}-[(1-methylindazol-3-yl)methyl]propanamide
Formula:C12 H15 N3 O
SMILES:CCC(=O)NCc1nn(C)c2ccccc12
InChi:InChI=1S/C12H15N3O/c1-3-12(16)13-8-10-9-6-4-5-7-11(9)15(2)14-10/h4-7H,3,8H2,1-2H3,(H,13,16)
Synonyms:N-[(1-methylindazol-3-yl)methyl]prop-2-enamide (precursor)
Definition date:2022-08-16
Last modified:2024-09-27
Release date:2022-09-28
Identifier:~{N}-[(1-methylindazol-3-yl)methyl]propanamide
PDD
PDD
Name:N-(5'-PHOSPHOPYRIDOXYL)-D-ALANINE
Formula:C11 H17 N2 O7 P
SMILES:O=C(O)C(NCc1c(cnc(c1O)C)COP(=O)(O)O)C
InChi:InChI=1S/C11H17N2O7P/c1-6-10(14)9(4-13-7(2)11(15)16)8(3-12-6)5-20-21(17,18)19/h3,7,13-14H,4-5H2,1-2H3,(H,15,16)(H2,17,18,19)/t7-/m1/s1
Definition date:2002-03-18
Last modified:2024-09-27
Identifier:N-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)-D-alanine
OXJ
OXJ
Name:1-[3,5-bis(trifluoromethyl)phenyl]-N-methylmethanamine
Formula:C10 H9 F6 N
SMILES:CNCc1cc(cc(c1)C(F)(F)F)C(F)(F)F
InChi:InChI=1S/C10H9F6N/c1-17-5-6-2-7(9(11,12)13)4-8(3-6)10(14,15)16/h2-4,17H,5H2,1H3
Definition date:2019-07-15
Last modified:2024-09-27
Release date:2019-12-11
Identifier:1-[3,5-bis(trifluoromethyl)phenyl]-N-methylmethanamine
5KW
5KW
Name:2-chloro-N-{2-[(5-chloro-2-{[4-(4-methylpiperazin-1-yl)phenyl]amino}pyrimidin-4-yl)oxy]phenyl}acetamide
Formula:C23 H24 Cl2 N6 O2
SMILES:CN1CCN(CC1)c2ccc(cc2)Nc4ncc(Cl)c(Oc3ccccc3NC(CCl)=O)n4
InChi:InChI=1S/C23H24Cl2N6O2/c1-30-10-12-31(13-11-30)17-8-6-16(7-9-17)27-23-26-15-18(25)22(29-23)33-20-5-3-2-4-19(20)28-21(32)14-24/h2-9,15H,10-14H2,1H3,(H,28,32)(H,26,27,29)
Definition date:2015-10-15
Last modified:2024-09-27
Release date:2016-09-21
Identifier:2-chloro-N-{2-[(5-chloro-2-{[4-(4-methylpiperazin-1-yl)phenyl]amino}pyrimidin-4-yl)oxy]phenyl}acetamide
LNG
LNG
Name:Delta-3isotetradecenoic acid
Formula:C14 H26 O2
SMILES:O=C(O)CC=C/CCCCCCCC(C)C
InChi:InChI=1S/C14H26O2/c1-13(2)11-9-7-5-3-4-6-8-10-12-14(15)16/h8,10,13H,3-7,9,11-12H2,1-2H3,(H,15,16)/b10-8-
Definition date:2004-07-16
Last modified:2024-09-27
Identifier:(3Z)-12-methyltridec-3-enoic acid
PDF
PDF
Name:4,4-difluoro-L-proline
Formula:C5 H7 F2 N O2
SMILES:O=C(O)C1NCC(F)(F)C1
InChi:InChI=1S/C5H7F2NO2/c6-5(7)1-3(4(9)10)8-2-5/h3,8H,1-2H2,(H,9,10)/t3-/m0/s1
Definition date:2008-10-07
Last modified:2024-09-27
Release date:2015-06-17
Identifier:4,4-difluoro-L-proline
TFA
TFA
Name:trifluoroacetic acid
Formula:C2 H F3 O2
SMILES:FC(F)(F)C(=O)O
InChi:InChI=1S/C2HF3O2/c3-2(4,5)1(6)7/h(H,6,7)
Definition date:1999-07-08
Last modified:2024-09-27
Identifier:trifluoroacetic acid
QZ4
QZ4
Name:4,4-difluorocyclohexyl [(2S)-3-cyclohexyl-1-({(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}amino)-1-oxopropan-2-yl]carbamate
Formula:C23 H37 F2 N3 O5
SMILES:C(CC1CCCCC1)(C(NC(CC2C(=O)NCC2)CO)=O)NC(=O)OC3CCC(CC3)(F)F
InChi:InChI=1S/C23H37F2N3O5/c24-23(25)9-6-18(7-10-23)33-22(32)28-19(12-15-4-2-1-3-5-15)21(31)27-17(14-29)13-16-8-11-26-20(16)30/h15-19,29H,1-14H2,(H,26,30)(H,27,31)(H,28,32)/t16-,17-,19-/m0/s1
Definition date:2020-01-15
Last modified:2024-09-27
Release date:2020-08-12
Identifier:4,4-difluorocyclohexyl [(2S)-3-cyclohexyl-1-({(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}amino)-1-oxopropan-2-yl]carbamate

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数据于2025-10-22公开中

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