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V3F
V3F
Name:(5S)-5-methyl-5-phenylimidazolidine-2,4-dione
Formula:C10 H10 N2 O2
SMILES:CC1(NC(=O)NC1=O)c1ccccc1
InChi:InChI=1S/C10H10N2O2/c1-10(7-5-3-2-4-6-7)8(13)11-9(14)12-10/h2-6H,1H3,(H2,11,12,13,14)/t10-/m0/s1
Definition date:2022-08-29
Last modified:2022-10-28
Release date:2022-11-02
Identifier:(5S)-5-methyl-5-phenylimidazolidine-2,4-dione
V3R
V3R
Name:(2S)-4-(3,4-difluorophenyl)butan-2-amine
Formula:C10 H13 F2 N
SMILES:Fc1ccc(CCC(C)N)cc1F
InChi:InChI=1S/C10H13F2N/c1-7(13)2-3-8-4-5-9(11)10(12)6-8/h4-7H,2-3,13H2,1H3/t7-/m0/s1
Definition date:2022-08-29
Last modified:2022-10-28
Release date:2022-11-02
Identifier:(2S)-4-(3,4-difluorophenyl)butan-2-amine
V4C
V4C
Name:N-cyclopropyl-1-methyl-N-(2-methylpropyl)-1H-pyrazole-4-sulfonamide
Formula:C11 H19 N3 O2 S
SMILES:O=S(=O)(c1cn(C)nc1)N(CC(C)C)C1CC1
InChi:InChI=1S/C11H19N3O2S/c1-9(2)7-14(10-4-5-10)17(15,16)11-6-12-13(3)8-11/h6,8-10H,4-5,7H2,1-3H3
Definition date:2022-08-29
Last modified:2022-10-28
Release date:2022-11-02
Identifier:N-cyclopropyl-1-methyl-N-(2-methylpropyl)-1H-pyrazole-4-sulfonamide
V4L
V4L
Name:N~2~-methyl-N~2~-[2-methyl-2-(4-methylphenyl)propyl]glycinamide
Formula:C14 H22 N2 O
SMILES:NC(=O)CN(C)CC(C)(C)c1ccc(C)cc1
InChi:InChI=1S/C14H22N2O/c1-11-5-7-12(8-6-11)14(2,3)10-16(4)9-13(15)17/h5-8H,9-10H2,1-4H3,(H2,15,17)
Definition date:2022-08-29
Last modified:2022-10-28
Release date:2022-11-02
Identifier:N~2~-methyl-N~2~-[2-methyl-2-(4-methylphenyl)propyl]glycinamide
V4X
V4X
Name:3-oxo-3-(thiomorpholin-4-yl)propanenitrile
Formula:C7 H10 N2 O S
SMILES:O=C(CC#N)N1CCSCC1
InChi:InChI=1S/C7H10N2OS/c8-2-1-7(10)9-3-5-11-6-4-9/h1,3-6H2
Definition date:2022-08-29
Last modified:2022-10-28
Release date:2022-11-02
Identifier:3-oxo-3-(thiomorpholin-4-yl)propanenitrile
V5C
V5C
Name:(2E)-N-(2-cyanoethyl)-N-methyl-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide
Formula:C11 H13 N3 O S
SMILES:Cc1nc(/C=C/C(=O)N(C)CCC#N)cs1
InChi:InChI=1S/C11H13N3OS/c1-9-13-10(8-16-9)4-5-11(15)14(2)7-3-6-12/h4-5,8H,3,7H2,1-2H3/b5-4+
Definition date:2022-08-29
Last modified:2022-10-28
Release date:2022-11-02
Identifier:(2E)-N-(2-cyanoethyl)-N-methyl-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide
V5I
V5I
Name:2-methyl-1-(2-methylphenyl)propan-2-amine
Formula:C11 H17 N
SMILES:NC(C)(C)Cc1ccccc1C
InChi:InChI=1S/C11H17N/c1-9-6-4-5-7-10(9)8-11(2,3)12/h4-7H,8,12H2,1-3H3
Definition date:2022-08-29
Last modified:2022-10-28
Release date:2022-11-02
Identifier:2-methyl-1-(2-methylphenyl)propan-2-amine
V5O
V5O
Name:(2E)-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enoic acid
Formula:C13 H13 N O3
SMILES:O=C(O)/C=C/c1ccc(cc1)N1CCCC1=O
InChi:InChI=1S/C13H13NO3/c15-12-2-1-9-14(12)11-6-3-10(4-7-11)5-8-13(16)17/h3-8H,1-2,9H2,(H,16,17)/b8-5+
Definition date:2022-08-29
Last modified:2022-10-28
Release date:2022-11-02
Identifier:(2E)-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enoic acid
V5Y
V5Y
Name:piperidine-4-carboxamide
Formula:C6 H12 N2 O
SMILES:NC(=O)C1CCNCC1
InChi:InChI=1S/C6H12N2O/c7-6(9)5-1-3-8-4-2-5/h5,8H,1-4H2,(H2,7,9)
Definition date:2022-08-29
Last modified:2022-10-28
Release date:2022-11-02
Identifier:piperidine-4-carboxamide
WKH
WKH
Name:N~2~-[(1R)-1-(2,4-difluorophenyl)ethyl]-N-ethylglycinamide
Formula:C12 H16 F2 N2 O
SMILES:Fc1cc(F)ccc1C(C)NCC(=O)NCC
InChi:InChI=1S/C12H16F2N2O/c1-3-15-12(17)7-16-8(2)10-5-4-9(13)6-11(10)14/h4-6,8,16H,3,7H2,1-2H3,(H,15,17)/t8-/m1/s1
Definition date:2022-09-19
Last modified:2022-10-28
Release date:2022-11-02
Identifier:N~2~-[(1R)-1-(2,4-difluorophenyl)ethyl]-N-ethylglycinamide
WKL
WKL
Name:N-(2-aminoethyl)-N-(cyanomethyl)thiophene-2-carboxamide
Formula:C9 H11 N3 O S
SMILES:O=C(N(CCN)CC#N)c1cccs1
InChi:InChI=1S/C9H11N3OS/c10-3-5-12(6-4-11)9(13)8-2-1-7-14-8/h1-2,7H,3,5-6,10H2
Definition date:2022-09-20
Last modified:2022-10-28
Release date:2022-11-02
Identifier:N-(2-aminoethyl)-N-(cyanomethyl)thiophene-2-carboxamide
WLK
WLK
Name:[(3R)-3-{[(4M)-4-(4-cyclopropyl-2-phenyl-1H-imidazol-1-yl)pyrimidin-2-yl]amino}pyrrolidin-1-yl](1,3-thiazol-2-yl)methanone
Formula:C24 H23 N7 O S
SMILES:O=C(N1CC(Nc2nc(ccn2)n2cc(nc2c2ccccc2)C2CC2)CC1)c1nccs1
InChi:InChI=1S/C24H23N7OS/c32-23(22-25-11-13-33-22)30-12-9-18(14-30)27-24-26-10-8-20(29-24)31-15-19(16-6-7-16)28-21(31)17-4-2-1-3-5-17/h1-5,8,10-11,13,15-16,18H,6-7,9,12,14H2,(H,26,27,29)/t18-/m1/s1
Definition date:2022-09-28
Last modified:2022-10-28
Release date:2022-11-02
Identifier:[(3R)-3-{[(4M)-4-(4-cyclopropyl-2-phenyl-1H-imidazol-1-yl)pyrimidin-2-yl]amino}pyrrolidin-1-yl](1,3-thiazol-2-yl)methanone
WOR
WOR
Name:N'-(2-hydroxy-5-methylphenyl)-N-methyl-N-(propan-2-yl)sulfuric diamide
Formula:C11 H18 N2 O3 S
SMILES:Oc1ccc(C)cc1NS(=O)(=O)N(C)C(C)C
InChi:InChI=1S/C11H18N2O3S/c1-8(2)13(4)17(15,16)12-10-7-9(3)5-6-11(10)14/h5-8,12,14H,1-4H3
Definition date:2022-10-06
Last modified:2022-10-28
Release date:2022-11-02
Identifier:N'-(2-hydroxy-5-methylphenyl)-N-methyl-N-(propan-2-yl)sulfuric diamide
WTN
WTN
Name:(6S,8R)-N-[(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)carbamoyl]-6-(methylamino)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-3-sulfonamide
Formula:C20 H25 N5 O4 S
SMILES:O=C(Nc1c2CCCc2cc2CCCc21)NS(=O)(=O)c1cnn2CC(COc12)NC
InChi:InChI=1S/C20H25N5O4S/c1-21-14-10-25-19(29-11-14)17(9-22-25)30(27,28)24-20(26)23-18-15-6-2-4-12(15)8-13-5-3-7-16(13)18/h8-9,14,21H,2-7,10-11H2,1H3,(H2,23,24,26)/t14-/m0/s1
Definition date:2022-10-18
Last modified:2022-10-28
Release date:2022-11-02
Identifier:(6S,8R)-N-[(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)carbamoyl]-6-(methylamino)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-3-sulfonamide
3UZ
3UZ
Name:(2S)-2-(4-chlorophenyl)-N-{2-[3-methoxy-4-(prop-2-yn-1-yloxy)phenyl]ethyl}-2-(prop-2-yn-1-yloxy)ethanamide
Formula:C23 H22 Cl N O4
SMILES:Clc1ccc(cc1)C(OCC#C)C(=O)NCCc2ccc(OCC#C)c(OC)c2
InChi:InChI=1S/C23H22ClNO4/c1-4-14-28-20-11-6-17(16-21(20)27-3)12-13-25-23(26)22(29-15-5-2)18-7-9-19(24)10-8-18/h1-2,6-11,16,22H,12-15H2,3H3,(H,25,26)/t22-/m0/s1
Synonyms:Mandipropamid
Definition date:2014-11-07
Last modified:2022-10-27
Release date:2015-02-11
Identifier:(2S)-2-(4-chlorophenyl)-N-{2-[3-methoxy-4-(prop-2-yn-1-yloxy)phenyl]ethyl}-2-(prop-2-yn-1-yloxy)ethanamide
EV1
EV1
Name:1-(3,4-DIMETHOXYBENZYL)-6,7-DIMETHOXYISOQUINOLINE
Formula:C20 H21 N O4
SMILES:O(c1ccc(cc1OC)Cc3nccc2cc(OC)c(OC)cc23)C
InChi:InChI=1S/C20H21NO4/c1-22-17-6-5-13(10-18(17)23-2)9-16-15-12-20(25-4)19(24-3)11-14(15)7-8-21-16/h5-8,10-12H,9H2,1-4H3
Synonyms:Papaverine
Definition date:2009-04-02
Last modified:2022-10-26
Identifier:1-(3,4-dimethoxybenzyl)-6,7-dimethoxyisoquinoline
QNG
QNG
Name:N-[(1S)-1-(3-{4-chloro-3-[(methylsulfonyl)amino]-1-(2,2,2-trifluoroethyl)-1H-indazol-7-yl}-6-[3-methyl-3-(methylsulfonyl)but-1-yn-1-yl]pyridin-2-yl)-2-(3,5-difluorophenyl)ethyl]-2-[(3bS,4aR)-5,5-difluoro-3-(trifluoromethyl)-3b,4,4a,5-tetrahydro-1H-cyclopropa[3,4]cyclopenta[1,2-c]pyrazol-1-yl]acetamide
Formula:C39 H32 Cl F10 N7 O5 S2
SMILES:C(Cc1cc(F)cc(c1)F)(c2nc(ccc2c3ccc(c4c3n(CC(F)(F)F)nc4NS(C)(=O)=O)Cl)C#CC(S(C)(=O)=O)(C)C)NC(=O)Cn5c6c(c(n5)C(F)(F)F)C7C(C6(F)F)C7
InChi:InChI=1S/C39H32ClF10N7O5S2/c1-36(2,63(3,59)60)10-9-21-5-6-22(23-7-8-26(40)30-32(23)57(17-37(43,44)45)54-35(30)55-64(4,61)62)31(51-21)27(13-18-11-19(41)14-20(42)12-18)52-28(58)16-56-34-29(33(53-56)39(48,49)50)24-15-25(24)38(34,46)47/h5-8,11-12,14,24-25,27H,13,15-17H2,1-4H3,(H,52,58)(H,54,55)/t24-,25+,27-/m0/s1
Synonyms:Lenacapavir
Definition date:2019-11-25
Last modified:2022-10-25
Release date:2020-07-01
Identifier:N-[(1S)-1-(3-{4-chloro-3-[(methylsulfonyl)amino]-1-(2,2,2-trifluoroethyl)-1H-indazol-7-yl}-6-[3-methyl-3-(methylsulfonyl)but-1-yn-1-yl]pyridin-2-yl)-2-(3,5-difluorophenyl)ethyl]-2-[(3bS,4aR)-5,5-difluoro-3-(trifluoromethyl)-3b,4,4a,5-tetrahydro-1H-cyclopropa[3,4]cyclopenta[1,2-c]pyrazol-1-yl]acetamide
6N9
6N9
Name:N-{2,4-difluoro-3-[5-(4-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl}propane-1-sulfonamide
Formula:C24 H21 F2 N3 O4 S
SMILES:CCCS(=O)(=O)Nc1ccc(F)c(c1F)C(=O)c1c[NH]c2ncc(cc21)c1ccc(OC)cc1
InChi:InChI=1S/C24H21F2N3O4S/c1-3-10-34(31,32)29-20-9-8-19(25)21(22(20)26)23(30)18-13-28-24-17(18)11-15(12-27-24)14-4-6-16(33-2)7-5-14/h4-9,11-13,29H,3,10H2,1-2H3,(H,27,28)
Definition date:2016-05-10
Last modified:2022-10-25
Release date:2016-09-14
Identifier:N-{2,4-difluoro-3-[5-(4-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl}propane-1-sulfonamide
6NC
6NC
Name:2,2'-oxybis(N-{[4-(3-{2,6-difluoro-3-[(propane-1-sulfonyl)amino]benzoyl}-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]methyl}acetamide)
Formula:C52 H46 F4 N8 O9 S2
SMILES:CCCS(=O)(=O)Nc1ccc(F)c(c1F)C(=O)c1c[NH]c2ncc(cc12)c1ccc(cc1)CNC(=O)COCC(=O)NCc1ccc(cc1)c1cc2c(nc1)[NH]cc2C(=O)c1c(F)ccc(NS(=O)(=O)CCC)c1F
InChi:InChI=1S/C52H46F4N8O9S2/c1-3-17-74(69,70)63-41-15-13-39(53)45(47(41)55)49(67)37-25-61-51-35(37)19-33(23-59-51)31-9-5-29(6-10-31)21-57-43(65)27-73-28-44(66)58-22-30-7-11-32(12-8-30)34-20-36-38(26-62-52(36)60-24-34)50(68)46-40(54)14-16-42(48(46)56)64-75(71,72)18-4-2/h5-16,19-20,23-26,63-64H,3-4,17-18,21-22,27-28H2,1-2H3,(H,57,65)(H,58,66)(H,59,61)(H,60,62)
Definition date:2016-05-10
Last modified:2022-10-25
Release date:2016-09-14
Identifier:2,2'-oxybis(N-{[4-(3-{2,6-difluoro-3-[(propane-1-sulfonyl)amino]benzoyl}-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]methyl}acetamide)
XMY
XMY
Name:(5S)-4-({1-[(4-bromophenyl)methyl]-1H-imidazol-5-yl}methyl)-5-butyl-1-[3-(trifluoromethoxy)phenyl]piperazin-2-one
Formula:C26 H28 Br F3 N4 O2
SMILES:C2C(=O)N(c1cccc(c1)OC(F)(F)F)CC(CCCC)N2Cc3n(cnc3)Cc4ccc(Br)cc4
InChi:InChI=1S/C26H28BrF3N4O2/c1-2-3-5-22-16-34(21-6-4-7-24(12-21)36-26(28,29)30)25(35)17-32(22)15-23-13-31-18-33(23)14-19-8-10-20(27)11-9-19/h4,6-13,18,22H,2-3,5,14-17H2,1H3/t22-/m0/s1
Definition date:2020-12-21
Last modified:2022-10-21
Release date:2022-10-26
Identifier:(5S)-4-({1-[(4-bromophenyl)methyl]-1H-imidazol-5-yl}methyl)-5-butyl-1-[3-(trifluoromethoxy)phenyl]piperazin-2-one
1IB
1IB
Name:N-ethyl-3-fluoranyl-3-[3-fluoranyl-4-(pyrrolidin-1-ylmethyl)phenyl]cyclobutane-1-carboxamide
Formula:C18 H24 F2 N2 O
SMILES:CCNC(=O)[CH]1C[C](F)(C1)c2ccc(CN3CCCC3)c(F)c2
InChi:InChI=1S/C18H24F2N2O/c1-2-21-17(23)14-10-18(20,11-14)15-6-5-13(16(19)9-15)12-22-7-3-4-8-22/h5-6,9,14H,2-4,7-8,10-12H2,1H3,(H,21,23)/t14-,18-
Definition date:2021-06-24
Last modified:2022-10-21
Release date:2022-10-26
Identifier:~{N}-ethyl-3-fluoranyl-3-[3-fluoranyl-4-(pyrrolidin-1-ylmethyl)phenyl]cyclobutane-1-carboxamide
I6H
I6H
Name:Dexverapamil
Formula:C27 H38 N2 O4
SMILES:COc1ccc(CCN(C)CCC[C](C#N)(C(C)C)c2ccc(OC)c(OC)c2)cc1OC
InChi:InChI=1S/C27H38N2O4/c1-20(2)27(19-28,22-10-12-24(31-5)26(18-22)33-7)14-8-15-29(3)16-13-21-9-11-23(30-4)25(17-21)32-6/h9-12,17-18,20H,8,13-16H2,1-7H3/t27-/m1/s1
Definition date:2022-02-15
Last modified:2022-10-21
Release date:2022-10-26
Identifier:(2~{R})-2-(3,4-dimethoxyphenyl)-5-[2-(3,4-dimethoxyphenyl)ethyl-methyl-amino]-2-propan-2-yl-pentanenitrile
I8L
I8L
Name:(4~{S})-4-oxidanyl-4,6-dihydrofuro[3,2-c]pyran-2-one
Formula:C7 H6 O4
SMILES:O[CH]1OCC=C2OC(=O)C=C12
InChi:InChI=1S/C7H6O4/c8-6-3-4-5(11-6)1-2-10-7(4)9/h1,3,7,9H,2H2/t7-/m0/s1
Definition date:2022-06-15
Last modified:2022-10-21
Release date:2022-10-26
Identifier:(4~{S})-4-oxidanyl-4,6-dihydrofuro[3,2-c]pyran-2-one
A8I
A8I
Name:3-benzoylbenzoic acid
Formula:C14 H10 O3
SMILES:OC(=O)c1cccc(c1)C(=O)c2ccccc2
InChi:InChI=1S/C14H10O3/c15-13(10-5-2-1-3-6-10)11-7-4-8-12(9-11)14(16)17/h1-9H,(H,16,17)
Synonyms:3-(phenylcarbonyl)benzoic acid
Definition date:2021-11-25
Last modified:2022-10-21
Release date:2022-10-26
Identifier:3-(phenylcarbonyl)benzoic acid
7T6
7T6
Name:(2R)-2-[(1S)-1-methoxy-2-oxidanyl-2-oxidanylidene-ethyl]-5-methylidene-2H-1,3-thiazine-4-carboxylic acid
Formula:C9 H11 N O5 S
SMILES:CO[CH]([CH]1SCC(=C)C(=N1)C(O)=O)C(O)=O
InChi:InChI=1S/C9H11NO5S/c1-4-3-16-7(6(15-2)9(13)14)10-5(4)8(11)12/h6-7H,1,3H2,2H3,(H,11,12)(H,13,14)/t6-,7-/m1/s1
Definition date:2021-10-22
Last modified:2022-10-21
Release date:2022-10-26
Identifier:(2~{R})-2-[(1~{S})-1-methoxy-2-oxidanyl-2-oxidanylidene-ethyl]-5-methylidene-2~{H}-1,3-thiazine-4-carboxylic acid

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數據於2024-07-24公開中

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