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Q4X
Q4X
Name:5-{[(3M)-3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-6,6-difluoro-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl}-3,6-dihydro-2H-pyran-4-carboxylic acid
Formula:C20 H19 F2 N3 O5 S
SMILES:O=C(O)C=1CCOCC=1C(=O)Nc1sc2CC(F)(F)CCc2c1c1nc(no1)C1CC1
InChi:InChI=1S/C20H19F2N3O5S/c21-20(22)5-3-11-13(7-20)31-18(14(11)17-23-15(25-30-17)9-1-2-9)24-16(26)12-8-29-6-4-10(12)19(27)28/h9H,1-8H2,(H,24,26)(H,27,28)
Definition date:2023-05-05
Last modified:2023-06-09
Release date:2023-06-14
Identifier:5-{[(3M)-3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-6,6-difluoro-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl}-3,6-dihydro-2H-pyran-4-carboxylic acid
Q6I
Q6I
Name:(3-bromophenyl)[(2Z)-2-(phenylimino)-1,3-thiazepan-3-yl]methanone
Formula:C18 H17 Br N2 O S
SMILES:O=C(N1CCCCSC1=N/c1ccccc1)c1cccc(Br)c1
InChi:InChI=1S/C18H17BrN2OS/c19-15-8-6-7-14(13-15)17(22)21-11-4-5-12-23-18(21)20-16-9-2-1-3-10-16/h1-3,6-10,13H,4-5,11-12H2/b20-18-
Definition date:2023-05-08
Last modified:2023-06-09
Release date:2023-06-14
Identifier:(3-bromophenyl)[(2Z)-2-(phenylimino)-1,3-thiazepan-3-yl]methanone
QBX
QBX
Name:{[(10R)-2-chloro-10,11-dihydrodibenzo[b,f]thiepin-10-yl]sulfanyl}acetic acid
Formula:C16 H13 Cl O2 S2
SMILES:O=C(O)CSC1Cc2cc(Cl)ccc2Sc2ccccc12
InChi:InChI=1S/C16H13ClO2S2/c17-11-5-6-13-10(7-11)8-15(20-9-16(18)19)12-3-1-2-4-14(12)21-13/h1-7,15H,8-9H2,(H,18,19)/t15-/m1/s1
Definition date:2023-05-08
Last modified:2023-06-09
Release date:2023-06-14
Identifier:{[(10R)-2-chloro-10,11-dihydrodibenzo[b,f]thiepin-10-yl]sulfanyl}acetic acid
QD3
QD3
Name:4-[3-(trifluoromethyl)-5,6,7,8-tetrahydrocyclohepta[c]pyrazol-1(4H)-yl]butanoic acid
Formula:C13 H17 F3 N2 O2
SMILES:FC(F)(F)c1nn(CCCC(=O)O)c2CCCCCc12
InChi:InChI=1S/C13H17F3N2O2/c14-13(15,16)12-9-5-2-1-3-6-10(9)18(17-12)8-4-7-11(19)20/h1-8H2,(H,19,20)
Definition date:2023-05-08
Last modified:2023-06-09
Release date:2023-06-14
Identifier:4-[3-(trifluoromethyl)-5,6,7,8-tetrahydrocyclohepta[c]pyrazol-1(4H)-yl]butanoic acid
QD6
QD6
Name:(2S)-tert-butoxy{4-(4-chlorophenyl)-2,6-dimethyl-1-[(1-methyl-1H-pyrazol-4-yl)methyl]-1H-pyrrolo[2,3-b]pyridin-5-yl}acetic acid
Formula:C26 H29 Cl N4 O3
SMILES:Cn1cc(Cn2c(C)cc3c(c4ccc(Cl)cc4)c(C(OC(C)(C)C)C(=O)O)c(C)nc23)cn1
InChi:InChI=1S/C26H29ClN4O3/c1-15-11-20-22(18-7-9-19(27)10-8-18)21(23(25(32)33)34-26(3,4)5)16(2)29-24(20)31(15)14-17-12-28-30(6)13-17/h7-13,23H,14H2,1-6H3,(H,32,33)/t23-/m0/s1
Definition date:2022-06-07
Last modified:2023-06-09
Release date:2023-06-14
Identifier:(2S)-tert-butoxy{4-(4-chlorophenyl)-2,6-dimethyl-1-[(1-methyl-1H-pyrazol-4-yl)methyl]-1H-pyrrolo[2,3-b]pyridin-5-yl}acetic acid
QG0
QG0
Name:5-[(2-chloroanilino)methyl]-4-ethyl-4H-1,2,4-triazole-3-thiol
Formula:C11 H13 Cl N4 S
SMILES:Sc1nnc(CNc2ccccc2Cl)n1CC
InChi:InChI=1S/C11H13ClN4S/c1-2-16-10(14-15-11(16)17)7-13-9-6-4-3-5-8(9)12/h3-6,13H,2,7H2,1H3,(H,15,17)
Definition date:2023-05-08
Last modified:2023-06-09
Release date:2023-06-14
Identifier:5-[(2-chloroanilino)methyl]-4-ethyl-4H-1,2,4-triazole-3-thiol
QJD
QJD
Name:[6-(piperidin-1-yl)[1,1'-biphenyl]-3-yl]acetic acid
Formula:C19 H21 N O2
SMILES:O=C(O)Cc1cc(c(cc1)N1CCCCC1)c1ccccc1
InChi:InChI=1S/C19H21NO2/c21-19(22)14-15-9-10-18(20-11-5-2-6-12-20)17(13-15)16-7-3-1-4-8-16/h1,3-4,7-10,13H,2,5-6,11-12,14H2,(H,21,22)
Definition date:2023-05-08
Last modified:2023-06-09
Release date:2023-06-14
Identifier:[6-(piperidin-1-yl)[1,1'-biphenyl]-3-yl]acetic acid
QJQ
QJQ
Name:2-{[(3M)-6,6-difluoro-3-(4-methyl-1,3-thiazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl}cyclohex-1-ene-1-carboxylic acid
Formula:C20 H20 F2 N2 O3 S2
SMILES:O=C(O)C=1CCCCC=1C(=O)Nc1sc2CC(F)(F)CCc2c1c1nc(C)cs1
InChi:InChI=1S/C20H20F2N2O3S2/c1-10-9-28-17(23-10)15-13-6-7-20(21,22)8-14(13)29-18(15)24-16(25)11-4-2-3-5-12(11)19(26)27/h9H,2-8H2,1H3,(H,24,25)(H,26,27)
Definition date:2023-05-08
Last modified:2023-06-09
Release date:2023-06-14
Identifier:2-{[(3M)-6,6-difluoro-3-(4-methyl-1,3-thiazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl}cyclohex-1-ene-1-carboxylic acid
QJX
QJX
Name:(3M)-N,N-diethyl-4-(pyridin-4-yl)-3-(1H-tetrazol-5-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-amine
Formula:C20 H25 N7
SMILES:CCN(CC)c1nc2CCCCCc2c(c1c1nnn[NH]1)c1ccncc1
InChi:InChI=1S/C20H25N7/c1-3-27(4-2)20-18(19-23-25-26-24-19)17(14-10-12-21-13-11-14)15-8-6-5-7-9-16(15)22-20/h10-13H,3-9H2,1-2H3,(H,23,24,25,26)
Definition date:2023-05-08
Last modified:2023-06-09
Release date:2023-06-14
Identifier:(3M)-N,N-diethyl-4-(pyridin-4-yl)-3-(1H-tetrazol-5-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-amine
QLL
QLL
Name:2-({[4-(benzyloxy)-1H-indazol-3-yl]methyl}sulfanyl)-5-(methylsulfanyl)pyrimidin-4-ol
Formula:C20 H18 N4 O2 S2
SMILES:Oc1nc(ncc1SC)SCc1n[NH]c2cccc(OCc3ccccc3)c21
InChi:InChI=1S/C20H18N4O2S2/c1-27-17-10-21-20(22-19(17)25)28-12-15-18-14(23-24-15)8-5-9-16(18)26-11-13-6-3-2-4-7-13/h2-10H,11-12H2,1H3,(H,23,24)(H,21,22,25)
Definition date:2023-05-08
Last modified:2023-06-09
Release date:2023-06-14
Identifier:2-({[4-(benzyloxy)-1H-indazol-3-yl]methyl}sulfanyl)-5-(methylsulfanyl)pyrimidin-4-ol
QN6
QN6
Name:(3M)-4-(2-methylpropyl)-2-phenyl-3-(1H-tetrazol-5-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine
Formula:C21 H25 N5
SMILES:CC(C)Cc1c(c(nc2CCCCCc21)c1ccccc1)c1nnn[NH]1
InChi:InChI=1S/C21H25N5/c1-14(2)13-17-16-11-7-4-8-12-18(16)22-20(15-9-5-3-6-10-15)19(17)21-23-25-26-24-21/h3,5-6,9-10,14H,4,7-8,11-13H2,1-2H3,(H,23,24,25,26)
Definition date:2023-05-08
Last modified:2023-06-09
Release date:2023-06-14
Identifier:(3M)-4-(2-methylpropyl)-2-phenyl-3-(1H-tetrazol-5-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine
QR7
QR7
Name:10,13,23-trimethyl-16-oxa-2,4,8,9,13,19,23,30-octazapentacyclo[19.5.2.1^{3,7}.1^{8,11}.0^{24,28}]triaconta-1(27),3,5,7(30),9,11(29),21,24(28),25-nonaen-20-one
Formula:C24 H28 N8 O2
SMILES:CN1CCOCCNC(=O)c2cn(C)c3ccc(Nc4nccc(n4)n5cc(C1)c(C)n5)cc23
InChi:InChI=1S/C24H28N8O2/c1-16-17-13-30(2)9-11-34-10-8-25-23(33)20-15-31(3)21-5-4-18(12-19(20)21)27-24-26-7-6-22(28-24)32(14-17)29-16/h4-7,12,14-15H,8-11,13H2,1-3H3,(H,25,33)(H,26,27,28)
Definition date:2022-11-11
Last modified:2023-06-09
Release date:2023-06-14
Identifier:10,13,23-trimethyl-16-oxa-2,4,8,9,13,19,23,30-octazapentacyclo[19.5.2.1^{3,7}.1^{8,11}.0^{24,28}]triaconta-1(27),3,5,7(30),9,11(29),21,24(28),25-nonaen-20-one
QX0
QX0
Name:2-(3-cyanoanilino)benzoic acid
Formula:C14 H10 N2 O2
SMILES:O=C(O)c1ccccc1Nc1cccc(C#N)c1
InChi:InChI=1S/C14H10N2O2/c15-9-10-4-3-5-11(8-10)16-13-7-2-1-6-12(13)14(17)18/h1-8,16H,(H,17,18)
Definition date:2023-05-08
Last modified:2023-06-09
Release date:2023-06-14
Identifier:2-(3-cyanoanilino)benzoic acid
QYP
QYP
Name:(4S)-6-bromo-4-hexyl-2-oxo-1,2,3,4-tetrahydroquinoline-4-carboxylic acid
Formula:C16 H20 Br N O3
SMILES:O=C(O)C1(CC(=O)Nc2ccc(Br)cc21)CCCCCC
InChi:InChI=1S/C16H20BrNO3/c1-2-3-4-5-8-16(15(20)21)10-14(19)18-13-7-6-11(17)9-12(13)16/h6-7,9H,2-5,8,10H2,1H3,(H,18,19)(H,20,21)/t16-/m0/s1
Definition date:2023-05-08
Last modified:2023-06-09
Release date:2023-06-14
Identifier:(4S)-6-bromo-4-hexyl-2-oxo-1,2,3,4-tetrahydroquinoline-4-carboxylic acid
QZI
QZI
Name:2-methyl-2-(pentachlorophenoxy)propanoic acid
Formula:C10 H7 Cl5 O3
SMILES:Clc1c(OC(C)(C)C(=O)O)c(Cl)c(Cl)c(Cl)c1Cl
InChi:InChI=1S/C10H7Cl5O3/c1-10(2,9(16)17)18-8-6(14)4(12)3(11)5(13)7(8)15/h1-2H3,(H,16,17)
Definition date:2023-05-08
Last modified:2023-06-09
Release date:2023-06-14
Identifier:2-methyl-2-(pentachlorophenoxy)propanoic acid
R80
R80
Name:(5S)-6-[(3,4-dichlorophenyl)methyl]-5-methyl-1lambda~6~,2,6-thiadiazinane-1,1,3-trione
Formula:C11 H12 Cl2 N2 O3 S
SMILES:O=C1CC(C)N(Cc2ccc(Cl)c(Cl)c2)S(=O)(=O)N1
InChi:InChI=1S/C11H12Cl2N2O3S/c1-7-4-11(16)14-19(17,18)15(7)6-8-2-3-9(12)10(13)5-8/h2-3,5,7H,4,6H2,1H3,(H,14,16)/t7-/m0/s1
Definition date:2023-05-08
Last modified:2023-06-09
Release date:2023-06-14
Identifier:(5S)-6-[(3,4-dichlorophenyl)methyl]-5-methyl-1lambda~6~,2,6-thiadiazinane-1,1,3-trione
R9C
R9C
Name:[(1S)-9-benzyl-6-methyl-2,3,4,9-tetrahydro-1H-carbazol-1-yl]acetic acid
Formula:C22 H23 N O2
SMILES:O=C(O)CC1CCCc2c3cc(C)ccc3n(Cc3ccccc3)c21
InChi:InChI=1S/C22H23NO2/c1-15-10-11-20-19(12-15)18-9-5-8-17(13-21(24)25)22(18)23(20)14-16-6-3-2-4-7-16/h2-4,6-7,10-12,17H,5,8-9,13-14H2,1H3,(H,24,25)/t17-/m0/s1
Definition date:2023-05-09
Last modified:2023-06-09
Release date:2023-06-14
Identifier:[(1S)-9-benzyl-6-methyl-2,3,4,9-tetrahydro-1H-carbazol-1-yl]acetic acid
R9O
R9O
Name:2-[(2-chlorophenoxy)methyl]-1,3-thiazole-4-carboxylic acid
Formula:C11 H8 Cl N O3 S
SMILES:O=C(O)c1csc(COc2ccccc2Cl)n1
InChi:InChI=1S/C11H8ClNO3S/c12-7-3-1-2-4-9(7)16-5-10-13-8(6-17-10)11(14)15/h1-4,6H,5H2,(H,14,15)
Definition date:2023-05-09
Last modified:2023-06-09
Release date:2023-06-14
Identifier:2-[(2-chlorophenoxy)methyl]-1,3-thiazole-4-carboxylic acid
RG6
RG6
Name:2-chloro-4,6-bis[(trifluoromethyl)sulfanyl]phenol
Formula:C8 H3 Cl F6 O S2
SMILES:Oc1c(SC(F)(F)F)cc(cc1Cl)SC(F)(F)F
InChi:InChI=1S/C8H3ClF6OS2/c9-4-1-3(17-7(10,11)12)2-5(6(4)16)18-8(13,14)15/h1-2,16H
Definition date:2023-05-09
Last modified:2023-06-09
Release date:2023-06-14
Identifier:2-chloro-4,6-bis[(trifluoromethyl)sulfanyl]phenol
RI4
RI4
Name:(3P)-2-[(2R)-oxolan-2-yl]-4-phenyl-3-(1H-tetrazol-5-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine
Formula:C21 H23 N5 O
SMILES:C1CCCCc2c1nc(C1CCCO1)c(c1nnn[NH]1)c2c1ccccc1
InChi:InChI=1S/C21H23N5O/c1-3-8-14(9-4-1)18-15-10-5-2-6-11-16(15)22-20(17-12-7-13-27-17)19(18)21-23-25-26-24-21/h1,3-4,8-9,17H,2,5-7,10-13H2,(H,23,24,25,26)/t17-/m1/s1
Definition date:2023-05-09
Last modified:2023-06-09
Release date:2023-06-14
Identifier:(3P)-2-[(2R)-oxolan-2-yl]-4-phenyl-3-(1H-tetrazol-5-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine
RJM
RJM
Name:(1S,3R)-3-[([1,1'-biphenyl]-2-yl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
Formula:C19 H19 N O3
SMILES:O=C(Nc1ccccc1c1ccccc1)C1C(C(O)=O)C1(C)C
InChi:InChI=1S/C19H19NO3/c1-19(2)15(16(19)18(22)23)17(21)20-14-11-7-6-10-13(14)12-8-4-3-5-9-12/h3-11,15-16H,1-2H3,(H,20,21)(H,22,23)/t15-,16+/m0/s1
Definition date:2023-05-09
Last modified:2023-06-09
Release date:2023-06-14
Identifier:(1S,3R)-3-[([1,1'-biphenyl]-2-yl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
S4I
S4I
Name:(3S)-1-[(4-chlorophenyl)methyl]-3-hydroxypyrrolidine-2,4-dione
Formula:C11 H10 Cl N O3
SMILES:Clc1ccc(CN2CC(=O)C(O)C2=O)cc1
InChi:InChI=1S/C11H10ClNO3/c12-8-3-1-7(2-4-8)5-13-6-9(14)10(15)11(13)16/h1-4,10,15H,5-6H2/t10-/m0/s1
Definition date:2023-05-09
Last modified:2023-06-09
Release date:2023-06-14
Identifier:(3S)-1-[(4-chlorophenyl)methyl]-3-hydroxypyrrolidine-2,4-dione
S5Q
S5Q
Name:FeFe cofactor
Formula:C Fe8 S9
SMILES:S1[Fe]23[S-]4[Fe]5[S-]2[Fe]67S[Fe]89[S-]%10[Fe]%11[S-]%12[Fe]1%10[C++]368%13[Fe]4(S[Fe]%12%13[S-]9%11)[S-]57
InChi:InChI=1S/C.8Fe.9S/q+2
Definition date:2022-12-13
Last modified:2023-06-09
Release date:2023-06-14
S8X
S8X
Name:5-benzyl-4-(2,5-dimethyl-1H-pyrrol-1-yl)-4H-1,2,4-triazole-3-thiol
Formula:C15 H16 N4 S
SMILES:Cc1ccc(C)n1n1c(nnc1S)Cc1ccccc1
InChi:InChI=1S/C15H16N4S/c1-11-8-9-12(2)18(11)19-14(16-17-15(19)20)10-13-6-4-3-5-7-13/h3-9H,10H2,1-2H3,(H,17,20)
Definition date:2023-05-09
Last modified:2023-06-09
Release date:2023-06-14
Identifier:5-benzyl-4-(2,5-dimethyl-1H-pyrrol-1-yl)-4H-1,2,4-triazole-3-thiol
SGO
SGO
Name:(3S)-3-(4-methylphenyl)-3-[2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethanoylamino]propanoic acid
Formula:C22 H25 N O3
SMILES:Cc1ccc(cc1)[CH](CC(O)=O)NC(=O)Cc2ccc3CCCCc3c2
InChi:InChI=1S/C22H25NO3/c1-15-6-9-18(10-7-15)20(14-22(25)26)23-21(24)13-16-8-11-17-4-2-3-5-19(17)12-16/h6-12,20H,2-5,13-14H2,1H3,(H,23,24)(H,25,26)/t20-/m0/s1
Definition date:2023-04-12
Last modified:2023-06-09
Release date:2023-06-14
Identifier:(3~{S})-3-(4-methylphenyl)-3-[2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethanoylamino]propanoic acid

224931

数据于2024-09-11公开中

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