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RGM
RGM
Name:(3aS,8S,9aS)-2-acetyl-10-methyl-2,3,6,8,9,9a-hexahydro-3a,8-epiminocyclohepta[1,2-c:4,5-c']dipyrrol-4(1H)-one
Formula:C14 H17 N3 O2
SMILES:C1(=O)C43C(CC(c2cncc12)N3C)CN(C(C)=O)C4
InChi:InChI=1S/C14H17N3O2/c1-8(18)17-6-9-3-12-10-4-15-5-11(10)13(19)14(9,7-17)16(12)2/h4-5,9,12,15H,3,6-7H2,1-2H3/t9-,12-,14+/m0/s1
Definition date:2020-02-12
Last modified:2020-04-03
Release date:2020-04-08
Identifier:(3aS,8S,9aS)-2-acetyl-10-methyl-2,3,6,8,9,9a-hexahydro-3a,8-epiminocyclohepta[1,2-c:4,5-c']dipyrrol-4(1H)-one
RGV
RGV
Name:(3aS,8S,9aS)-10-methyl-4-oxo-1,4,6,8,9,9a-hexahydro-3a,8-epiminocyclohepta[1,2-c:4,5-c']dipyrrole-2(3H)-carbaldehyde
Formula:C13 H15 N3 O2
SMILES:C1(=O)c4cncc4C3CC2C1(CN(C=O)C2)N3C
InChi:InChI=1S/C13H15N3O2/c1-15-11-2-8-5-16(7-17)6-13(8,15)12(18)10-4-14-3-9(10)11/h3-4,7-8,11,14H,2,5-6H2,1H3/t8-,11-,13+/m0/s1
Definition date:2020-02-12
Last modified:2020-04-03
Release date:2020-04-08
Identifier:(3aS,8S,9aS)-10-methyl-4-oxo-1,4,6,8,9,9a-hexahydro-3a,8-epiminocyclohepta[1,2-c:4,5-c']dipyrrole-2(3H)-carbaldehyde
RGY
RGY
Name:(4R,4aS,7aS,9S)-3,10-dimethyl-5,6,7,7a,8,9-hexahydro-4H-4a,9-epiminopyrrolo[3',4':5,6]cyclohepta[1,2-d][1,2]oxazol-4-ol
Formula:C12 H17 N3 O2
SMILES:N1(C3c4onc(C)c4C(C12C(CNC2)C3)O)C
InChi:InChI=1S/C12H17N3O2/c1-6-9-10(17-14-6)8-3-7-4-13-5-12(7,11(9)16)15(8)2/h7-8,11,13,16H,3-5H2,1-2H3/t7-,8-,11+,12+/m0/s1
Definition date:2020-02-12
Last modified:2020-04-03
Release date:2020-04-08
Identifier:(4R,4aS,7aS,9S)-3,10-dimethyl-5,6,7,7a,8,9-hexahydro-4H-4a,9-epiminopyrrolo[3',4':5,6]cyclohepta[1,2-d][1,2]oxazol-4-ol
RH4
RH4
Name:methyl (2R)-3-(furan-2-yl)-2-(pyridin-4-yl)propanoate
Formula:C13 H13 N O3
SMILES:c2(CC(c1ccncc1)C(OC)=O)ccco2
InChi:InChI=1S/C13H13NO3/c1-16-13(15)12(9-11-3-2-8-17-11)10-4-6-14-7-5-10/h2-8,12H,9H2,1H3/t12-/m1/s1
Definition date:2020-02-12
Last modified:2020-04-03
Release date:2020-04-08
Identifier:methyl (2R)-3-(furan-2-yl)-2-(pyridin-4-yl)propanoate
RH7
RH7
Name:methyl (5aS,8aS,10S)-8,8a,9,10-tetrahydro-5H-5a,10-epoxypyrrolo[3',4':4,5]cyclohepta[1,2-b]pyrazine-7(6H)-carboxylate
Formula:C13 H15 N3 O3
SMILES:c41nccnc1C3CC2CN(C(OC)=O)CC2(O3)C4
InChi:InChI=1S/C13H15N3O3/c1-18-12(17)16-6-8-4-10-11-9(14-2-3-15-11)5-13(8,7-16)19-10/h2-3,8,10H,4-7H2,1H3/t8-,10-,13+/m0/s1
Definition date:2020-02-12
Last modified:2020-04-03
Release date:2020-04-08
Identifier:methyl (5aS,8aS,10S)-8,8a,9,10-tetrahydro-5H-5a,10-epoxypyrrolo[3',4':4,5]cyclohepta[1,2-b]pyrazine-7(6H)-carboxylate
RHG
RHG
Name:(3aR,8S,9aS)-2-[(trifluoromethyl)sulfonyl]decahydro-3a,8-epoxypyrrolo[3,4-c]azocine
Formula:C10 H15 F3 N2 O3 S
SMILES:C2NCC13C(CN(C1)S(C(F)(F)F)(=O)=O)CC(C2)O3
InChi:InChI=1S/C10H15F3N2O3S/c11-10(12,13)19(16,17)15-4-7-3-8-1-2-14-5-9(7,6-15)18-8/h7-8,14H,1-6H2/t7-,8+,9+/m0/s1
Definition date:2020-02-12
Last modified:2020-04-03
Release date:2020-04-08
Identifier:(3aR,8S,9aS)-2-[(trifluoromethyl)sulfonyl]decahydro-3a,8-epoxypyrrolo[3,4-c]azocine
RHV
RHV
Name:ethyl N-[(2R)-2-(4-methylpyridin-2-yl)propanoyl]glycinate
Formula:C13 H18 N2 O3
SMILES:C(C(NCC(OCC)=O)=O)(C)c1cc(C)ccn1
InChi:InChI=1S/C13H18N2O3/c1-4-18-12(16)8-15-13(17)10(3)11-7-9(2)5-6-14-11/h5-7,10H,4,8H2,1-3H3,(H,15,17)/t10-/m1/s1
Definition date:2020-02-12
Last modified:2020-04-03
Release date:2020-04-08
Identifier:ethyl N-[(2R)-2-(4-methylpyridin-2-yl)propanoyl]glycinate
RHY
RHY
Name:1-[(4aS,7aS,9S)-3,4,7,7a,8,9-hexahydro-4a,9-epoxypyrrolo[3',4':4,5]cyclohepta[1,2-d]imidazol-6(5H)-yl]ethan-1-one
Formula:C12 H15 N3 O2
SMILES:C321Cc4c(C(CC1CN(C2)C(C)=O)O3)ncn4
InChi:InChI=1S/C12H15N3O2/c1-7(16)15-4-8-2-10-11-9(13-6-14-11)3-12(8,5-15)17-10/h6,8,10H,2-5H2,1H3,(H,13,14)/t8-,10-,12+/m0/s1
Definition date:2020-02-12
Last modified:2020-04-03
Release date:2020-04-08
Identifier:1-[(4aS,7aS,9S)-3,4,7,7a,8,9-hexahydro-4a,9-epoxypyrrolo[3',4':4,5]cyclohepta[1,2-d]imidazol-6(5H)-yl]ethan-1-one
RJ4
RJ4
Name:(4aR,7aR,9R)-3,4,7,7a,8,9-hexahydro-4a,9-epoxypyrrolo[3',4':4,5]cyclohepta[1,2-d]imidazole-6(5H)-carbaldehyde
Formula:C11 H13 N3 O2
SMILES:O=CN1C[CH]2C[CH]3O[C]2(C1)Cc4[nH]cnc34
InChi:InChI=1S/C11H13N3O2/c15-6-14-3-7-1-9-10-8(12-5-13-10)2-11(7,4-14)16-9/h5-7,9H,1-4H2,(H,12,13)/t7-,9-,11+/m1/s1
Definition date:2020-02-12
Last modified:2020-04-03
Release date:2020-04-08
RJ7
RJ7
Name:ethyl (2S,3S)-2-fluoro-3-hydroxy-3-(pyridin-3-yl)propanoate
Formula:C10 H12 F N O3
SMILES:c1(cnccc1)C(C(C(OCC)=O)F)O
InChi:InChI=1S/C10H12FNO3/c1-2-15-10(14)8(11)9(13)7-4-3-5-12-6-7/h3-6,8-9,13H,2H2,1H3/t8-,9-/m0/s1
Definition date:2020-02-12
Last modified:2020-04-03
Release date:2020-04-08
Identifier:ethyl (2S,3S)-2-fluoro-3-hydroxy-3-(pyridin-3-yl)propanoate
RJD
RJD
Name:(3S,6S)-N~3~-cyclopropyl-N~1~-(cyclopropylmethyl)-3,6-dimethylpiperazine-1,3-dicarboxamide
Formula:C15 H26 N4 O2
SMILES:C1(CC1)NC(C3(CN(C(NCC2CC2)=O)C(C)CN3)C)=O
InChi:InChI=1S/C15H26N4O2/c1-10-7-17-15(2,13(20)18-12-5-6-12)9-19(10)14(21)16-8-11-3-4-11/h10-12,17H,3-9H2,1-2H3,(H,16,21)(H,18,20)/t10-,15-/m0/s1
Definition date:2020-02-12
Last modified:2020-04-03
Release date:2020-04-08
Identifier:(3S,6S)-N~3~-cyclopropyl-N~1~-(cyclopropylmethyl)-3,6-dimethylpiperazine-1,3-dicarboxamide
RJG
RJG
Name:(3aR,10R,10aR,11aR)-1,2,3,5,10,10a,11,11a-octahydro-3a,10-ethanopyrrolo[3',4':4,5]pyrrolo[1,2-b]isoquinolin-13-one
Formula:C16 H18 N2 O
SMILES:N13C5CC2CNCC12C(CC5c4c(C3)cccc4)=O
InChi:InChI=1S/C16H18N2O/c19-15-6-13-12-4-2-1-3-10(12)8-18-14(13)5-11-7-17-9-16(11,15)18/h1-4,11,13-14,17H,5-9H2/t11-,13-,14-,16+/m1/s1
Definition date:2020-02-12
Last modified:2020-04-03
Release date:2020-04-08
Identifier:(3aR,10R,10aR,11aR)-1,2,3,5,10,10a,11,11a-octahydro-3a,10-ethanopyrrolo[3',4':4,5]pyrrolo[1,2-b]isoquinolin-13-one
RJJ
RJJ
Name:(5R)-N-benzyl-5-ethyl-1-methyl-1,4-diazepane-5-carboxamide
Formula:C16 H25 N3 O
SMILES:c1cc(ccc1)CNC(C2(CC)CCN(C)CCN2)=O
InChi:InChI=1S/C16H25N3O/c1-3-16(9-11-19(2)12-10-18-16)15(20)17-13-14-7-5-4-6-8-14/h4-8,18H,3,9-13H2,1-2H3,(H,17,20)/t16-/m1/s1
Definition date:2020-02-12
Last modified:2020-04-03
Release date:2020-04-08
Identifier:(5R)-N-benzyl-5-ethyl-1-methyl-1,4-diazepane-5-carboxamide
RK1
RK1
Name:(7R)-N-benzyl-1,7-diethyl-2,3,6,7-tetrahydro-1H-1,4-diazepine-7-carboxamide
Formula:C17 H25 N3 O
SMILES:C(C1(CC=NCCN1CC)C(=O)NCc2ccccc2)C
InChi:InChI=1S/C17H25N3O/c1-3-17(10-11-18-12-13-20(17)4-2)16(21)19-14-15-8-6-5-7-9-15/h5-9,11H,3-4,10,12-14H2,1-2H3,(H,19,21)/t17-/m1/s1
Definition date:2020-02-13
Last modified:2020-04-03
Release date:2020-04-08
Identifier:(7R)-N-benzyl-1,7-diethyl-2,3,6,7-tetrahydro-1H-1,4-diazepine-7-carboxamide
RK7
RK7
Name:ethyl (2R,3S)-3-(5-bromopyridin-2-yl)-2-fluoro-3-hydroxypropanoate
Formula:C10 H11 Br F N O3
SMILES:C(O)(C(C(OCC)=O)F)c1ccc(cn1)Br
InChi:InChI=1S/C10H11BrFNO3/c1-2-16-10(15)8(12)9(14)7-4-3-6(11)5-13-7/h3-5,8-9,14H,2H2,1H3/t8-,9+/m1/s1
Definition date:2020-02-13
Last modified:2020-04-03
Release date:2020-04-08
Identifier:ethyl (2R,3S)-3-(5-bromopyridin-2-yl)-2-fluoro-3-hydroxypropanoate
RKG
RKG
Name:methyl (4aS,7aS,9S)-3,4,7,7a,8,9-hexahydro-4a,9-epoxypyrrolo[3',4':4,5]cyclohepta[1,2-d]imidazole-6(5H)-carboxylate
Formula:C12 H15 N3 O3
SMILES:C3C21C(CN(C(OC)=O)C1)CC(O2)c4c3ncn4
InChi:InChI=1S/C12H15N3O3/c1-17-11(16)15-4-7-2-9-10-8(13-6-14-10)3-12(7,5-15)18-9/h6-7,9H,2-5H2,1H3,(H,13,14)/t7-,9-,12+/m0/s1
Definition date:2020-02-13
Last modified:2020-04-03
Release date:2020-04-08
Identifier:methyl (4aS,7aS,9S)-3,4,7,7a,8,9-hexahydro-4a,9-epoxypyrrolo[3',4':4,5]cyclohepta[1,2-d]imidazole-6(5H)-carboxylate
RKJ
RKJ
Name:(4R,4aS,7aS,9S)-6-ethyl-3,10-dimethyl-5,6,7,7a,8,9-hexahydro-4H-4a,9-epiminopyrrolo[3',4':5,6]cyclohepta[1,2-d][1,2]oxazol-4-ol
Formula:C14 H21 N3 O2
SMILES:N1(C3c4onc(C)c4C(C12C(CN(C2)CC)C3)O)C
InChi:InChI=1S/C14H21N3O2/c1-4-17-6-9-5-10-12-11(8(2)15-19-12)13(18)14(9,7-17)16(10)3/h9-10,13,18H,4-7H2,1-3H3/t9-,10-,13+,14+/m0/s1
Definition date:2020-02-13
Last modified:2020-04-03
Release date:2020-04-08
Identifier:(4R,4aS,7aS,9S)-6-ethyl-3,10-dimethyl-5,6,7,7a,8,9-hexahydro-4H-4a,9-epiminopyrrolo[3',4':5,6]cyclohepta[1,2-d][1,2]oxazol-4-ol
RQP
RQP
Name:(5R)-5-[(4-fluorophenyl)methyl]-5-(2-hydroxyethyl)-3-(2-methoxyethyl)imidazolidine-2,4-dione
Formula:C15 H19 F N2 O4
SMILES:C(C2(Cc1ccc(cc1)F)C(=O)N(CCOC)C(N2)=O)CO
InChi:InChI=1S/C15H19FN2O4/c1-22-9-7-18-13(20)15(6-8-19,17-14(18)21)10-11-2-4-12(16)5-3-11/h2-5,19H,6-10H2,1H3,(H,17,21)/t15-/m0/s1
Definition date:2020-02-21
Last modified:2020-04-03
Release date:2020-04-08
Identifier:(5R)-5-[(4-fluorophenyl)methyl]-5-(2-hydroxyethyl)-3-(2-methoxyethyl)imidazolidine-2,4-dione
22D
22D
Name:4-{[(2-amino-4-oxo-3,4-dihydropteridin-6-yl)methyl]amino}benzoic acid
Formula:C14 H12 N6 O3
SMILES:O=C(O)c1ccc(cc1)NCc3nc2c(N=C(N)NC2=O)nc3
InChi:InChI=1S/C14H12N6O3/c15-14-19-11-10(12(21)20-14)18-9(6-17-11)5-16-8-3-1-7(2-4-8)13(22)23/h1-4,6,16H,5H2,(H,22,23)(H3,15,17,19,20,21)
Definition date:2013-08-22
Last modified:2020-04-03
Release date:2020-04-08
Identifier:4-{[(2-amino-4-oxo-3,4-dihydropteridin-6-yl)methyl]amino}benzoic acid
MZN
MZN
Name:7-(2-fluoranyl-6-oxidanyl-phenyl)-3-[(3~{R})-1-propanoylpyrrolidin-3-yl]-4~{H}-2,6-naphthyridin-1-one
Formula:C21 H20 F N3 O3
SMILES:CCC(=O)N1CC[CH](C1)C2=NC(=O)c3cc(ncc3C2)c4c(O)cccc4F
InChi:InChI=1S/C21H20FN3O3/c1-2-19(27)25-7-6-12(11-25)16-8-13-10-23-17(9-14(13)21(28)24-16)20-15(22)4-3-5-18(20)26/h3-5,9-10,12,26H,2,6-8,11H2,1H3/t12-/m1/s1
Definition date:2019-10-30
Last modified:2020-04-03
Release date:2020-04-08
Identifier:7-(2-fluoranyl-6-oxidanyl-phenyl)-3-[(3~{R})-1-propanoylpyrrolidin-3-yl]-4~{H}-2,6-naphthyridin-1-one
MZQ
MZQ
Name:7-[2,4-bis(fluoranyl)phenyl]-3-[(3~{R})-1-propanoylpyrrolidin-3-yl]-4~{H}-isoquinolin-1-one
Formula:C22 H20 F2 N2 O2
SMILES:CCC(=O)N1CC[CH](C1)C2=NC(=O)c3cc(ccc3C2)c4ccc(F)cc4F
InChi:InChI=1S/C22H20F2N2O2/c1-2-21(27)26-8-7-15(12-26)20-10-14-4-3-13(9-18(14)22(28)25-20)17-6-5-16(23)11-19(17)24/h3-6,9,11,15H,2,7-8,10,12H2,1H3/t15-/m1/s1
Definition date:2019-10-30
Last modified:2020-04-03
Release date:2020-04-08
Identifier:7-[2,4-bis(fluoranyl)phenyl]-3-[(3~{R})-1-propanoylpyrrolidin-3-yl]-4~{H}-isoquinolin-1-one
O6Z
O6Z
Name:~{N}-(1~{H}-indazol-5-yl)butane-1-sulfonamide
Formula:C11 H15 N3 O2 S
SMILES:CCCC[S](=O)(=O)Nc1ccc2[nH]ncc2c1
InChi:InChI=1S/C11H15N3O2S/c1-2-3-6-17(15,16)14-10-4-5-11-9(7-10)8-12-13-11/h4-5,7-8,14H,2-3,6H2,1H3,(H,12,13)
Definition date:2020-02-17
Last modified:2020-04-03
Release date:2020-04-08
Identifier:~{N}-(1~{H}-indazol-5-yl)butane-1-sulfonamide
TQS
TQS
Name:(4R,4aR,7aS,9R)-3,10-dimethyl-5,6,7,7a,8,9-hexahydro-4H-4a,9-epiminopyrrolo[3',4':5,6]cyclohepta[1,2-d][1,2]oxazol-4-ol
Formula:C12 H17 N3 O2
SMILES:N2(C13C(CNC1)CC2c4c(C3O)c(no4)C)C
InChi:InChI=1S/C12H17N3O2/c1-6-9-10(17-14-6)8-3-7-4-13-5-12(7,11(9)16)15(8)2/h7-8,11,13,16H,3-5H2,1-2H3/t7-,8+,11+,12-/m0/s1
Definition date:2020-03-30
Last modified:2020-04-03
Release date:2020-04-08
Identifier:(4R,4aR,7aS,9R)-3,10-dimethyl-5,6,7,7a,8,9-hexahydro-4H-4a,9-epiminopyrrolo[3',4':5,6]cyclohepta[1,2-d][1,2]oxazol-4-ol
C1U
C1U
Name:2-[(~{E},6~{S},10~{S})-6,10-bis(oxidanyl)undec-1-enyl]-4,6-bis(oxidanyl)benzoic acid
Formula:C18 H26 O6
SMILES:C[CH](O)CCC[CH](O)CCCC=Cc1cc(O)cc(O)c1C(O)=O
InChi:InChI=1S/C18H26O6/c1-12(19)6-5-9-14(20)8-4-2-3-7-13-10-15(21)11-16(22)17(13)18(23)24/h3,7,10-12,14,19-22H,2,4-6,8-9H2,1H3,(H,23,24)/b7-3+/t12-,14-/m0/s1
Definition date:2019-04-05
Last modified:2020-04-03
Release date:2020-04-08
Identifier:2-[(~{E},6~{S},10~{S})-6,10-bis(oxidanyl)undec-1-enyl]-4,6-bis(oxidanyl)benzoic acid
C3L
C3L
Name:2-[(~{E},6~{R},10~{S})-6,10-bis(oxidanyl)undec-1-enyl]-4,6-bis(oxidanyl)benzoic acid
Formula:C18 H26 O6
SMILES:C[CH](O)CCC[CH](O)CCCC=Cc1cc(O)cc(O)c1C(O)=O
InChi:InChI=1S/C18H26O6/c1-12(19)6-5-9-14(20)8-4-2-3-7-13-10-15(21)11-16(22)17(13)18(23)24/h3,7,10-12,14,19-22H,2,4-6,8-9H2,1H3,(H,23,24)/b7-3+/t12-,14+/m0/s1
Definition date:2019-04-05
Last modified:2020-04-03
Release date:2020-04-08
Identifier:2-[(~{E},6~{R},10~{S})-6,10-bis(oxidanyl)undec-1-enyl]-4,6-bis(oxidanyl)benzoic acid

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数据于2024-07-17公开中

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