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97U
97U
Name:(2~{S})-2-[[(3~{R})-5-chloranyl-3-methyl-8-oxidanyl-1-oxidanylidene-3,4-dihydroisochromen-7-yl]carbonylamino]-3-phenyl-propanoic acid
Formula:C20 H18 Cl N O6
SMILES:C[CH]1Cc2c(Cl)cc(c(O)c2C(=O)O1)C(=O)N[CH](Cc3ccccc3)C(O)=O
InChi:InChI=1S/C20H18ClNO6/c1-10-7-12-14(21)9-13(17(23)16(12)20(27)28-10)18(24)22-15(19(25)26)8-11-5-3-2-4-6-11/h2-6,9-10,15,23H,7-8H2,1H3,(H,22,24)(H,25,26)/t10-,15+/m1/s1
Definition date:2022-01-11
Last modified:2022-01-14
Release date:2022-01-19
Identifier:(2~{S})-2-[[(3~{R})-5-chloranyl-3-methyl-8-oxidanyl-1-oxidanylidene-3,4-dihydroisochromen-7-yl]carbonylamino]-3-phenyl-propanoic acid
3IF
3IF
Name:N-[(3S)-7-(2-cyclopropylethynyl)-5-methyl-4-oxidanylidene-2,3-dihydro-1,5-benzoxazepin-3-yl]-5-(phenylmethyl)-4H-1,2,4-triazole-3-carboxamide
Formula:C25 H23 N5 O3
SMILES:CN1C(=O)[CH](COc2ccc(cc12)C#CC3CC3)NC(=O)c4[nH]c(Cc5ccccc5)nn4
InChi:InChI=1S/C25H23N5O3/c1-30-20-13-18(10-9-16-7-8-16)11-12-21(20)33-15-19(25(30)32)26-24(31)23-27-22(28-29-23)14-17-5-3-2-4-6-17/h2-6,11-13,16,19H,7-8,14-15H2,1H3,(H,26,31)(H,27,28,29)/t19-/m0/s1
Definition date:2021-07-16
Last modified:2022-01-14
Release date:2022-01-19
Identifier:~{N}-[(3~{S})-7-(2-cyclopropylethynyl)-5-methyl-4-oxidanylidene-2,3-dihydro-1,5-benzoxazepin-3-yl]-5-(phenylmethyl)-4~{H}-1,2,4-triazole-3-carboxamide
3IU
3IU
Name:N-[(3S)-5-methyl-7-[2-(oxan-4-yl)ethynyl]-4-oxidanylidene-2,3-dihydro-1,5-benzoxazepin-3-yl]-5-(phenylmethyl)-4H-1,2,4-triazole-3-carboxamide
Formula:C27 H27 N5 O4
SMILES:CN1C(=O)[CH](COc2ccc(cc12)C#CC3CCOCC3)NC(=O)c4[nH]c(Cc5ccccc5)nn4
InChi:InChI=1S/C27H27N5O4/c1-32-22-15-20(8-7-18-11-13-35-14-12-18)9-10-23(22)36-17-21(27(32)34)28-26(33)25-29-24(30-31-25)16-19-5-3-2-4-6-19/h2-6,9-10,15,18,21H,11-14,16-17H2,1H3,(H,28,33)(H,29,30,31)/t21-/m0/s1
Definition date:2021-07-19
Last modified:2022-01-14
Release date:2022-01-19
Identifier:~{N}-[(3~{S})-5-methyl-7-[2-(oxan-4-yl)ethynyl]-4-oxidanylidene-2,3-dihydro-1,5-benzoxazepin-3-yl]-5-(phenylmethyl)-4~{H}-1,2,4-triazole-3-carboxamide
D82
D82
Name:beta-Saxitoxinol
Formula:C10 H17 N7 O3
SMILES:NC(=O)OCC1NC(=N)N2CCC(O)C32NC(=N)NC13
InChi:InChI=1S/C10H17N7O3/c11-7-15-6-4(3-20-9(13)19)14-8(12)17-2-1-5(18)10(6,17)16-7/h4-6,18H,1-3H2,(H2,12,14)(H2,13,19)(H3,11,15,16)/t4-,5-,6-,10+/m0/s1
Synonyms:[(2Z,3aS,4R,6Z,7S,10S,10aS)-10-hydroxy-2,6-diiminooctahydro-1H,8H-pyrrolo[1,2-c]purin-4-yl]methyl carbamate
Definition date:2021-11-29
Last modified:2022-01-14
Release date:2022-01-19
Identifier:[(2Z,3aS,4R,6Z,7S,10S,10aS)-10-hydroxy-2,6-diiminooctahydro-1H,8H-pyrrolo[1,2-c]purin-4-yl]methyl carbamate
E9F
E9F
Name:4-(6-{1-[(R)-S-methanesulfonimidoyl]cyclopropyl}-2-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl)-1H-pyrrolo[2,3-b]pyridine
Formula:C20 H24 N6 O2 S
SMILES:CS(=N)(=O)C1(CC1)c1nc(nc(c1)c1ccnc2[NH]ccc21)N1CCOCC1C
InChi:InChI=1S/C20H24N6O2S/c1-13-12-28-10-9-26(13)19-24-16(14-3-7-22-18-15(14)4-8-23-18)11-17(25-19)20(5-6-20)29(2,21)27/h3-4,7-8,11,13,21H,5-6,9-10,12H2,1-2H3,(H,22,23)/t13-,29-/m1/s1
Definition date:2021-12-06
Last modified:2022-01-14
Release date:2022-01-19
Identifier:4-(6-{1-[(R)-S-methanesulfonimidoyl]cyclopropyl}-2-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl)-1H-pyrrolo[2,3-b]pyridine
EIO
EIO
Name:(3R)-4-[6-{1-[diamino(hydroxy)-lambda~4~-sulfanyl]cyclopropyl}-2-(methylsulfanyl)pyrimidin-4-yl]-3-methylmorpholine
Formula:C13 H20 N5 O2 S2
SMILES:NS(N)(O)C1(CC1)c1cc(nc(SC)n1)N1CCOCC1C
InChi:InChI=1S/C13H20N5O2S2/c1-9-8-20-6-5-18(9)11-7-10(16-12(17-11)21-2)13(3-4-13)22(14,15)19/h7,9,14-15H,3-6,8H2,1-2H3/q+1/t9-/m1/s1
Definition date:2021-12-07
Last modified:2022-01-14
Release date:2022-01-19
Identifier:(3R)-4-[6-{1-[diamino(hydroxy)-lambda~4~-sulfanyl]cyclopropyl}-2-(methylsulfanyl)pyrimidin-4-yl]-3-methylmorpholine
2IR
2IR
Name:N,N-dimethyl-2-[(3R)-3-(5-{2-[2-methyl-5-(propan-2-yl)phenoxy]pyrimidin-4-yl}-4-[4-(trifluoromethyl)phenyl]-1H-imidazol-1-yl)pyrrolidin-1-yl]ethan-1-amine
Formula:C32 H37 F3 N6 O
SMILES:CN(C)CCN1CCC(C1)n1cnc(c2ccc(cc2)C(F)(F)F)c1c1ccnc(Oc2cc(ccc2C)C(C)C)n1
InChi:InChI=1S/C32H37F3N6O/c1-21(2)24-7-6-22(3)28(18-24)42-31-36-14-12-27(38-31)30-29(23-8-10-25(11-9-23)32(33,34)35)37-20-41(30)26-13-15-40(19-26)17-16-39(4)5/h6-12,14,18,20-21,26H,13,15-17,19H2,1-5H3/t26-/m1/s1
Definition date:2021-06-29
Last modified:2022-01-14
Release date:2022-01-19
Identifier:N,N-dimethyl-2-[(3R)-3-(5-{2-[2-methyl-5-(propan-2-yl)phenoxy]pyrimidin-4-yl}-4-[4-(trifluoromethyl)phenyl]-1H-imidazol-1-yl)pyrrolidin-1-yl]ethan-1-amine
1KQ
1KQ
Name: 2-(2-methylimidazo[2,1-b][1,3]thiazol-6-yl)-1-[2-[(1R)-5-(6-methylpyrimidin-4-yl)-2,3-dihydro-1H-inden-1-yl]-2,7-diazaspiro[3.5]nonan-7-yl]ethanone
Formula:C29 H32 N6 O S
SMILES:Cc1sc2nc(CC(=O)N3CCC4(CC3)CN(C4)[CH]5CCc6cc(ccc56)c7cc(C)ncn7)cn2c1
InChi:InChI=1S/C29H32N6OS/c1-19-11-25(31-18-30-19)22-3-5-24-21(12-22)4-6-26(24)35-16-29(17-35)7-9-33(10-8-29)27(36)13-23-15-34-14-20(2)37-28(34)32-23/h3,5,11-12,14-15,18,26H,4,6-10,13,16-17H2,1-2H3/t26-/m1/s1
Definition date:2021-07-02
Last modified:2022-01-14
Release date:2022-01-19
Identifier:2-(2-methylimidazo[2,1-b][1,3]thiazol-6-yl)-1-[2-[(1~{R})-5-(6-methylpyrimidin-4-yl)-2,3-dihydro-1~{H}-inden-1-yl]-2,7-diazaspiro[3.5]nonan-7-yl]ethanone
HKR
HKR
Name:1-propylimidazole-2-carboxylic acid
Formula:C7 H10 N2 O2
SMILES:CCCn1ccnc1C(O)=O
InChi:InChI=1S/C7H10N2O2/c1-2-4-9-5-3-8-6(9)7(10)11/h3,5H,2,4H2,1H3,(H,10,11)
Definition date:2021-01-19
Last modified:2022-01-14
Release date:2022-01-19
Identifier:1-propylimidazole-2-carboxylic acid
HKU
HKU
Name:1-propan-2-ylimidazole-2-carboxylic acid
Formula:C7 H10 N2 O2
SMILES:CC(C)n1ccnc1C(O)=O
InChi:InChI=1S/C7H10N2O2/c1-5(2)9-4-3-8-6(9)7(10)11/h3-5H,1-2H3,(H,10,11)
Definition date:2021-01-19
Last modified:2022-01-14
Release date:2022-01-19
Identifier:1-propan-2-ylimidazole-2-carboxylic acid
HL3
HL3
Name:1-[(2~{R})-butan-2-yl]imidazole-2-carboxylic acid
Formula:C8 H12 N2 O2
SMILES:CC[CH](C)n1ccnc1C(O)=O
InChi:InChI=1S/C8H12N2O2/c1-3-6(2)10-5-4-9-7(10)8(11)12/h4-6H,3H2,1-2H3,(H,11,12)/t6-/m1/s1
Definition date:2021-01-19
Last modified:2022-01-14
Release date:2022-01-19
Identifier:1-[(2~{R})-butan-2-yl]imidazole-2-carboxylic acid
HLF
HLF
Name:1-but-3-enylimidazole-2-carboxylic acid
Formula:C8 H10 N2 O2
SMILES:OC(=O)c1nccn1CCC=C
InChi:InChI=1S/C8H10N2O2/c1-2-3-5-10-6-4-9-7(10)8(11)12/h2,4,6H,1,3,5H2,(H,11,12)
Definition date:2021-01-19
Last modified:2022-01-14
Release date:2022-01-19
Identifier:1-but-3-enylimidazole-2-carboxylic acid
HLL
HLL
Name:1-[2-(1,2,3-triazol-1-yl)ethyl]imidazole-2-carboxylic acid
Formula:C8 H9 N5 O2
SMILES:OC(=O)c1nccn1CCn2ccnn2
InChi:InChI=1S/C8H9N5O2/c14-8(15)7-9-1-3-12(7)5-6-13-4-2-10-11-13/h1-4H,5-6H2,(H,14,15)
Definition date:2021-01-19
Last modified:2022-01-14
Release date:2022-01-19
Identifier:1-[2-(1,2,3-triazol-1-yl)ethyl]imidazole-2-carboxylic acid
HM0
HM0
Name:1-cyclobutylimidazole-2-carboxylic acid
Formula:C8 H10 N2 O2
SMILES:OC(=O)c1nccn1C2CCC2
InChi:InChI=1S/C8H10N2O2/c11-8(12)7-9-4-5-10(7)6-2-1-3-6/h4-6H,1-3H2,(H,11,12)
Definition date:2021-01-19
Last modified:2022-01-14
Release date:2022-01-19
Identifier:1-cyclobutylimidazole-2-carboxylic acid
HML
HML
Name:1-[[4-(trifluoromethyl)phenyl]methyl]imidazole-2-carboxylic acid
Formula:C12 H9 F3 N2 O2
SMILES:OC(=O)c1nccn1Cc2ccc(cc2)C(F)(F)F
InChi:InChI=1S/C12H9F3N2O2/c13-12(14,15)9-3-1-8(2-4-9)7-17-6-5-16-10(17)11(18)19/h1-6H,7H2,(H,18,19)
Definition date:2021-01-19
Last modified:2022-01-14
Release date:2022-01-19
Identifier:1-[[4-(trifluoromethyl)phenyl]methyl]imidazole-2-carboxylic acid
HN9
HN9
Name:1-[(4-hydroxyphenyl)methyl]imidazole-2-carboxylic acid
Formula:C11 H10 N2 O3
SMILES:Oc1ccc(Cn2ccnc2C(O)=O)cc1
InChi:InChI=1S/C11H10N2O3/c14-9-3-1-8(2-4-9)7-13-6-5-12-10(13)11(15)16/h1-6,14H,7H2,(H,15,16)
Definition date:2021-01-19
Last modified:2022-01-14
Release date:2022-01-19
Identifier:1-[(4-hydroxyphenyl)methyl]imidazole-2-carboxylic acid
I0V
I0V
Name:(6R)-6-{2-[ethyl({4-[2-(ethylamino)ethyl]phenyl}methyl)amino]-4-methoxyphenyl}-5,6,7,8-tetrahydronaphthalen-2-ol
Formula:C30 H38 N2 O2
SMILES:CCNCCc1ccc(cc1)CN(CC)c1cc(OC)ccc1C1Cc2ccc(O)cc2CC1
InChi:InChI=1S/C30H38N2O2/c1-4-31-17-16-22-6-8-23(9-7-22)21-32(5-2)30-20-28(34-3)14-15-29(30)26-11-10-25-19-27(33)13-12-24(25)18-26/h6-9,12-15,19-20,26,31,33H,4-5,10-11,16-18,21H2,1-3H3/t26-/m1/s1
Definition date:2022-01-05
Last modified:2022-01-14
Release date:2022-01-19
Identifier:(6R)-6-{2-[ethyl({4-[2-(ethylamino)ethyl]phenyl}methyl)amino]-4-methoxyphenyl}-5,6,7,8-tetrahydronaphthalen-2-ol
T82
T82
Name:(S,E)-3-(2-(3-bromo-4-hydroxybenzylidene)hydrazineyl)-2-(3-chlorophenyl)-3-oxopropan-1-aminium
Formula:C16 H15 Br Cl N3 O2
SMILES:NC[CH](C(=O)NN=Cc1ccc(O)c(Br)c1)c2cccc(Cl)c2
InChi:InChI=1S/C16H15BrClN3O2/c17-14-6-10(4-5-15(14)22)9-20-21-16(23)13(8-19)11-2-1-3-12(18)7-11/h1-7,9,13,22H,8,19H2,(H,21,23)/b20-9+/t13-/m1/s1
Synonyms:(2~{S})-3-azanyl-~{N}-[(~{E})-(3-bromanyl-4-oxidanyl-phenyl)methylideneamino]-2-(3-chlorophenyl)propanamide
Definition date:2020-12-17
Last modified:2022-01-07
Release date:2022-01-12
Identifier:(2~{S})-3-azanyl-~{N}-[(~{E})-(3-bromanyl-4-oxidanyl-phenyl)methylideneamino]-2-(3-chlorophenyl)propanamide
XXS
XXS
Name:4-{4-[(3R)-3-methylmorpholin-4-yl]-6-[1-(S-methylsulfonimidoyl)cyclopropyl]pyrimidin-2-yl}-1H-indazole
Formula:C20 H24 N6 O2 S
SMILES:C1(C)COCCN1c5cc(C2(S(C)(=N)=O)CC2)nc(c4cccc3c4cnn3)n5
InChi:InChI=1S/C20H24N6O2S/c1-13-12-28-9-8-26(13)18-10-17(20(6-7-20)29(2,21)27)23-19(24-18)14-4-3-5-16-15(14)11-22-25-16/h3-5,10-11,13,21H,6-9,12H2,1-2H3,(H,22,25)/t13-,29-/m1/s1
Definition date:2021-01-18
Last modified:2022-01-07
Release date:2022-01-12
Identifier:4-{4-[(3R)-3-methylmorpholin-4-yl]-6-[1-(S-methylsulfonimidoyl)cyclopropyl]pyrimidin-2-yl}-1H-indazole
T9B
T9B
Name:(2S)-N-(4-Methoxybenzyl)tetrahydrofuran-2-carboxamide
Formula:C13 H17 N O3
SMILES:COc1ccc(CNC(=O)[CH]2CCCO2)cc1
InChi:InChI=1S/C13H17NO3/c1-16-11-6-4-10(5-7-11)9-14-13(15)12-3-2-8-17-12/h4-7,12H,2-3,8-9H2,1H3,(H,14,15)/t12-/m0/s1
Synonyms:(2~{S})-~{N}-[(4-methoxyphenyl)methyl]oxolane-2-carboxamide
Definition date:2020-12-20
Last modified:2022-01-07
Release date:2022-01-12
Identifier:(2~{S})-~{N}-[(4-methoxyphenyl)methyl]oxolane-2-carboxamide
T9K
T9K
Name:methyl 2-(4-cyanophenoxy)ethanoate
Formula:C10 H9 N O3
SMILES:COC(=O)COc1ccc(cc1)C#N
InChi:InChI=1S/C10H9NO3/c1-13-10(12)7-14-9-4-2-8(6-11)3-5-9/h2-5H,7H2,1H3
Synonyms:methyl 2-(4-cyanophenoxy)acetate
Definition date:2020-12-20
Last modified:2022-01-07
Release date:2022-01-12
Identifier:methyl 2-(4-cyanophenoxy)ethanoate
T9Q
T9Q
Name:N-Benzyl-2-methoxyacetamide
Formula:C10 H13 N O2
SMILES:COCC(=O)NCc1ccccc1
InChi:InChI=1S/C10H13NO2/c1-13-8-10(12)11-7-9-5-3-2-4-6-9/h2-6H,7-8H2,1H3,(H,11,12)
Synonyms:2-methoxy-~{N}-(phenylmethyl)ethanamide
Definition date:2020-12-20
Last modified:2022-01-07
Release date:2022-01-12
Identifier:2-methoxy-~{N}-(phenylmethyl)ethanamide
T9W
T9W
Name:2-[4-(2,5-Dioxopyrrolidin-1-yl)phenoxy]acetate
Formula:C12 H10 N O5
SMILES:[O-]C(=O)COc1ccc(cc1)N2C(=O)CCC2=O
InChi:InChI=1S/C12H11NO5/c14-10-5-6-11(15)13(10)8-1-3-9(4-2-8)18-7-12(16)17/h1-4H,5-7H2,(H,16,17)/p-1
Synonyms:2-[4-[2,5-bis(oxidanylidene)pyrrolidin-1-yl]phenoxy]ethanoic acid
Definition date:2020-12-20
Last modified:2022-01-07
Release date:2022-01-12
Identifier:2-[4-[2,5-bis(oxidanylidene)pyrrolidin-1-yl]phenoxy]ethanoate
T9Z
T9Z
Name:2-(morpholin-4-ium-4-ylmethyl)naphthalen-1-ol
Formula:C15 H18 N O2
SMILES:Oc1c(C[NH+]2CCOCC2)ccc3ccccc13
InChi:InChI=1S/C15H17NO2/c17-15-13(11-16-7-9-18-10-8-16)6-5-12-3-1-2-4-14(12)15/h1-6,17H,7-11H2/p+1
Definition date:2020-12-20
Last modified:2022-01-07
Release date:2022-01-12
Identifier:2-(morpholin-4-ium-4-ylmethyl)naphthalen-1-ol
U3K
U3K
Name:~{N}-methyl-~{N}-[(5-methylfuran-2-yl)methyl]-1-phenyl-methanamine
Formula:C14 H17 N O
SMILES:CN(Cc1oc(C)cc1)Cc2ccccc2
InChi:InChI=1S/C14H17NO/c1-12-8-9-14(16-12)11-15(2)10-13-6-4-3-5-7-13/h3-9H,10-11H2,1-2H3
Definition date:2021-01-19
Last modified:2022-01-07
Release date:2022-01-12
Identifier:~{N}-methyl-~{N}-[(5-methylfuran-2-yl)methyl]-1-phenyl-methanamine

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数据于2024-10-09公开中

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