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V5N
V5N
Name:(2S,3S)-2-azanyl-3-(1H-imidazol-5-yl)-3-oxidanyl-propanoic acid
Formula:C6 H9 N3 O3
SMILES:N[CH]([CH](O)c1[nH]cnc1)C(O)=O
InChi:InChI=1S/C6H9N3O3/c7-4(6(11)12)5(10)3-1-8-2-9-3/h1-2,4-5,10H,7H2,(H,8,9)(H,11,12)/t4-,5+/m0/s1
Definition date:2021-04-19
Last modified:2024-09-27
Release date:2021-06-02
Identifier:(2~{S},3~{S})-2-azanyl-3-(1~{H}-imidazol-5-yl)-3-oxidanyl-propanoic acid
V61
V61
Name:2,3,5,6-tetrafluoro-4-iodo-L-phenylalanine
Formula:C9 H6 F4 I N O2
SMILES:c1(c(c(c(c(c1F)CC(N)C(O)=O)F)F)I)F
InChi:InChI=1S/C9H6F4INO2/c10-4-2(1-3(15)9(16)17)5(11)7(13)8(14)6(4)12/h3H,1,15H2,(H,16,17)/t3-/m0/s1
Definition date:2020-07-06
Last modified:2024-09-27
Release date:2021-07-07
Identifier:2,3,5,6-tetrafluoro-4-iodo-L-phenylalanine
V64
V64
Name:tert-butyl [(4S,7S,10S)-7-(cyclohexylmethyl)-10-(hydroxymethyl)-5,8,13-trioxo-22-oxa-6,9,14,20,21-pentaazabicyclo[17.2.1]docosa-1(21),19-dien-4-yl]carbamate
Formula:C29 H48 N6 O7
SMILES:O=C(OC(C)(C)C)NC1C(=O)NC(C(NC(CCC(NCCCCc2nnc(CC1)o2)=O)CO)=O)CC3CCCCC3
InChi:InChI=1S/C29H48N6O7/c1-29(2,3)42-28(40)33-21-13-15-25-35-34-24(41-25)11-7-8-16-30-23(37)14-12-20(18-36)31-27(39)22(32-26(21)38)17-19-9-5-4-6-10-19/h19-22,36H,4-18H2,1-3H3,(H,30,37)(H,31,39)(H,32,38)(H,33,40)/t20-,21-,22-/m0/s1
Definition date:2015-08-31
Last modified:2024-09-27
Release date:2016-02-10
Identifier:tert-butyl [(4S,7S,10S)-7-(cyclohexylmethyl)-10-(hydroxymethyl)-5,8,13-trioxo-22-oxa-6,9,14,20,21-pentaazabicyclo[17.2.1]docosa-1(21),19-dien-4-yl]carbamate
V65
V65
Name:4-[(4-chlorobenzyl)(cyclohexyl)amino]-6-morpholin-4-yl-1,3,5-triazine-2-carboxamide
Formula:C21 H27 Cl N6 O2
SMILES:Clc1ccc(cc1)CN(c2nc(nc(n2)C(=O)N)N3CCOCC3)C4CCCCC4
InChi:InChI=1S/C21H27ClN6O2/c22-16-8-6-15(7-9-16)14-28(17-4-2-1-3-5-17)21-25-19(18(23)29)24-20(26-21)27-10-12-30-13-11-27/h6-9,17H,1-5,10-14H2,(H2,23,29)
Definition date:2012-06-13
Last modified:2024-09-27
Release date:2013-05-08
Identifier:4-[(4-chlorobenzyl)(cyclohexyl)amino]-6-(morpholin-4-yl)-1,3,5-triazine-2-carboxamide
V66
V66
Name:tert-butyl [(4S,7S,10S)-7-(cyclohexylmethyl)-10-(hydroxymethyl)-5,8,13-trioxo-23-oxa-6,9,14,21,22-pentaazabicyclo[18.2.1]tricosa-1(22),20-dien-4-yl]carbamate
Formula:C30 H50 N6 O7
SMILES:O=C(OC(C)(C)C)NC2C(=O)NC(CC1CCCCC1)C(NC(CCC(NCCCCCc3nnc(CC2)o3)=O)CO)=O
InChi:InChI=1S/C30H50N6O7/c1-30(2,3)43-29(41)34-22-14-16-26-36-35-25(42-26)12-8-5-9-17-31-24(38)15-13-21(19-37)32-28(40)23(33-27(22)39)18-20-10-6-4-7-11-20/h20-23,37H,4-19H2,1-3H3,(H,31,38)(H,32,40)(H,33,39)(H,34,41)/t21-,22-,23-/m0/s1
Definition date:2015-08-31
Last modified:2024-09-27
Release date:2016-02-10
Identifier:tert-butyl [(4S,7S,10S)-7-(cyclohexylmethyl)-10-(hydroxymethyl)-5,8,13-trioxo-23-oxa-6,9,14,21,22-pentaazabicyclo[18.2.1]tricosa-1(22),20-dien-4-yl]carbamate
V69
V69
Name:(4S,7S,17R)-7-(hydroxymethyl)-4-(2-methylpropyl)-17-pentyl-1-oxa-3,6,11-triazacycloheptadecane-2,5,10-trione
Formula:C23 H43 N3 O5
SMILES:CCCCCC1CCCCCNC(CCC(NC(C(NC(O1)=O)CC(C)C)=O)CO)=O
InChi:InChI=1S/C23H43N3O5/c1-4-5-7-10-19-11-8-6-9-14-24-21(28)13-12-18(16-27)25-22(29)20(15-17(2)3)26-23(30)31-19/h17-20,27H,4-16H2,1-3H3,(H,24,28)(H,25,29)(H,26,30)/t18-,19+,20-/m0/s1
Definition date:2016-09-30
Last modified:2024-09-27
Release date:2017-01-11
Identifier:(4S,7S,17R)-7-(hydroxymethyl)-4-(2-methylpropyl)-17-pentyl-1-oxa-3,6,11-triazacycloheptadecane-2,5,10-trione
V6A
V6A
Name:selinexor, bound form
Formula:C17 H13 F6 N7 O
SMILES:c3n(CCC(NNc1cnccn1)=O)nc(c2cc(cc(c2)C(F)(F)F)C(F)(F)F)n3
InChi:InChI=1S/C17H13F6N7O/c18-16(19,20)11-5-10(6-12(7-11)17(21,22)23)15-26-9-30(29-15)4-1-14(31)28-27-13-8-24-2-3-25-13/h2-3,5-9H,1,4H2,(H,25,27)(H,28,31)
Synonyms:3-{3-[3,5-bis(trifluoromethyl)phenyl]-1H-1,2,4-triazol-1-yl}-N'-(pyrazin-2-yl)propanehydrazide
Definition date:2020-07-06
Last modified:2024-09-27
Release date:2021-01-27
Identifier:3-{3-[3,5-bis(trifluoromethyl)phenyl]-1H-1,2,4-triazol-1-yl}-N'-(pyrazin-2-yl)propanehydrazide
6H1
6H1
Name:6-{[4-(trifluoromethyl)phenyl]methyl}-2H-1,3-benzodioxol-5-ol
Formula:C15 H11 F3 O3
SMILES:c1(ccc(cc1)C(F)(F)F)Cc3c(cc2OCOc2c3)O
InChi:InChI=1S/C15H11F3O3/c16-15(17,18)11-3-1-9(2-4-11)5-10-6-13-14(7-12(10)19)21-8-20-13/h1-4,6-7,19H,5,8H2
Definition date:2016-04-08
Last modified:2024-09-27
Release date:2016-05-04
Identifier:6-{[4-(trifluoromethyl)phenyl]methyl}-2H-1,3-benzodioxol-5-ol
6H3
6H3
Name:N-{2-[(5-chloro-2-{[4-(4-methylpiperazin-1-yl)phenyl]amino}pyrimidin-4-yl)amino]phenyl}propanamide
Formula:C24 H28 Cl N7 O
SMILES:c3(cnc(Nc1ccc(cc1)N2CCN(C)CC2)nc3Nc4ccccc4NC(=O)CC)Cl
InChi:InChI=1S/C24H28ClN7O/c1-3-22(33)28-20-6-4-5-7-21(20)29-23-19(25)16-26-24(30-23)27-17-8-10-18(11-9-17)32-14-12-31(2)13-15-32/h4-11,16H,3,12-15H2,1-2H3,(H,28,33)(H2,26,27,29,30)
Definition date:2016-04-08
Last modified:2024-09-27
Release date:2017-02-15
Identifier:N-{2-[(5-chloro-2-{[4-(4-methylpiperazin-1-yl)phenyl]amino}pyrimidin-4-yl)amino]phenyl}propanamide
6H4
6H4
Name:N-{2-[(5-chloro-2-{[4-(4-methylpiperazin-1-yl)phenyl]amino}pyrimidin-4-yl)oxy]phenyl}prop-2-enamide
Formula:C24 H25 Cl N6 O2
SMILES:c2c(ccc(N1CCN(C)CC1)c2)Nc4ncc(Cl)c(Oc3ccccc3NC(C=C)=O)n4
InChi:InChI=1S/C24H25ClN6O2/c1-3-22(32)28-20-6-4-5-7-21(20)33-23-19(25)16-26-24(29-23)27-17-8-10-18(11-9-17)31-14-12-30(2)13-15-31/h3-11,16H,1,12-15H2,2H3,(H,28,32)(H,26,27,29)
Definition date:2016-04-08
Last modified:2024-09-27
Release date:2017-02-15
Identifier:N-{2-[(5-chloro-2-{[4-(4-methylpiperazin-1-yl)phenyl]amino}pyrimidin-4-yl)oxy]phenyl}prop-2-enamide
V6W
V6W
Name:NE-Acetyl-L-tryptophan
Formula:C13 H14 N2 O4
SMILES:N[CH](Cc1cn(CC(O)=O)c2ccccc12)C(O)=O
InChi:InChI=1S/C13H14N2O4/c14-10(13(18)19)5-8-6-15(7-12(16)17)11-4-2-1-3-9(8)11/h1-4,6,10H,5,7,14H2,(H,16,17)(H,18,19)/t10-/m0/s1
Definition date:2021-04-20
Last modified:2024-09-27
Release date:2023-08-16
Identifier:(2~{S})-2-azanyl-3-[1-(2-hydroxy-2-oxoethyl)indol-3-yl]propanoic acid
6HF
6HF
Name:N-(4-((2-((4-(4-methylpiperazin-1-yl)phenyl)amino)-7H-pyrrolo[2,3-d]pyrimidin-4-yl)oxy)phenyl)acrylamide
Formula:C26 H27 N7 O2
SMILES:CN1CCN(CC1)c2ccc(cc2)Nc5nc3nccc3c(Oc4ccc(cc4)NC(=O)[C@H]=C)n5
InChi:InChI=1S/C26H27N7O2/c1-3-23(34)28-18-6-10-21(11-7-18)35-25-22-12-13-27-24(22)30-26(31-25)29-19-4-8-20(9-5-19)33-16-14-32(2)15-17-33/h3-13H,1,14-17H2,2H3,(H,28,34)(H2,27,29,30,31)
Synonyms:CPT-1691
Definition date:2016-04-11
Last modified:2024-09-27
Release date:2017-02-15
Identifier:N-{4-[(2-{[4-(4-methylpiperazin-1-yl)phenyl]amino}-7H-pyrrolo[2,3-d]pyrimidin-4-yl)oxy]phenyl}prop-2-enamide
V72
V72
Name:N-methyl-N-[(1S,3r)-3-methyl-3-{[(6M,8S)-6-(1-methyl-1H-pyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]oxy}cyclobutyl]propanamide
Formula:C19 H24 N6 O2
SMILES:CCC(=O)N(C)C1CC(C)(C1)Oc1nc(cn2nccc12)c1cn(C)nc1
InChi:InChI=1S/C19H24N6O2/c1-5-17(26)24(4)14-8-19(2,9-14)27-18-16-6-7-20-25(16)12-15(22-18)13-10-21-23(3)11-13/h6-7,10-12,14H,5,8-9H2,1-4H3/t14-,19-
Definition date:2023-09-11
Last modified:2024-09-27
Release date:2024-06-26
Identifier:N-methyl-N-[(1S,3r)-3-methyl-3-{[(6M,8S)-6-(1-methyl-1H-pyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]oxy}cyclobutyl]propanamide
6HJ
6HJ
Name:(R)-1-(3-(4-amino-3-(1-methyl-1H-indol-3-yl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl)piperidin-1-yl)prop-2-en-1-one
Formula:C22 H23 N7 O
SMILES:c12ncnc(c1c(nn2C3CN(C(/C=C)=O)CCC3)c5c4ccccc4n(c5)C)N
InChi:InChI=1S/C22H23N7O/c1-3-18(30)28-10-6-7-14(11-28)29-22-19(21(23)24-13-25-22)20(26-29)16-12-27(2)17-9-5-4-8-15(16)17/h3-5,8-9,12-14H,1,6-7,10-11H2,2H3,(H2,23,24,25)/t14-/m1/s1
Definition date:2016-04-12
Last modified:2024-09-27
Release date:2016-08-17
Identifier:1-{(3R)-3-[4-amino-3-(1-methyl-1H-indol-3-yl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl}prop-2-en-1-one
6HL
6HL
Name:(R)-1-(3-(4-amino-3-(naphthalen-1-yl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl)piperidin-1-yl)prop-2-en-1-one
Formula:C23 H22 N6 O
SMILES:c12ncnc(c1c(nn2C3CN(C([C@H]=C)=O)CCC3)c5c4ccccc4ccc5)N
InChi:InChI=1S/C23H22N6O/c1-2-19(30)28-12-6-9-16(13-28)29-23-20(22(24)25-14-26-23)21(27-29)18-11-5-8-15-7-3-4-10-17(15)18/h2-5,7-8,10-11,14,16H,1,6,9,12-13H2,(H2,24,25,26)/t16-/m1/s1
Definition date:2016-04-12
Last modified:2024-09-27
Release date:2016-08-17
Identifier:1-{(3R)-3-[4-amino-3-(naphthalen-1-yl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl}prop-2-en-1-one
V7D
V7D
Name:2,2-diamino-4-[(S)-({(2S)-1-[(carboxymethyl)amino]-1-oxobutan-2-yl}oxy)(hydroxy)phosphanyl]butanoic acid
Formula:C16 H24 N3 O7 P
SMILES:OC(=O)C(N)(N)CCP(Oc1ccccc1)OC(CC)C(NCC(O)=O)=O
InChi:InChI=1S/C16H24N3O7P/c1-2-12(14(22)19-10-13(20)21)26-27(9-8-16(17,18)15(23)24)25-11-6-4-3-5-7-11/h3-7,12H,2,8-10,17-18H2,1H3,(H,19,22)(H,20,21)(H,23,24)/t12-,27-/m0/s1
Definition date:2020-07-13
Last modified:2024-09-27
Release date:2020-11-25
Identifier:2,2-diamino-4-[(R)-({(2S)-1-[(carboxymethyl)amino]-1-oxobutan-2-yl}oxy)(phenoxy)phosphanyl]butanoic acid
V7G
V7G
Name:N-[(2S)-1-({(1S,2S)-1-(1,3-benzothiazol-2-yl)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}amino)-4-methyl-1-oxopentan-2-yl]-4-methoxy-1H-indole-2-carboxamide
Formula:C30 H35 N5 O5 S
SMILES:C(C(NC(=O)C(NC(c2cc1c(OC)cccc1n2)=O)CC(C)C)CC3CCNC3=O)(c5nc4c(cccc4)s5)O
InChi:InChI=1S/C30H35N5O5S/c1-16(2)13-22(34-29(39)23-15-18-19(32-23)8-6-9-24(18)40-3)28(38)33-21(14-17-11-12-31-27(17)37)26(36)30-35-20-7-4-5-10-25(20)41-30/h4-10,15-17,21-22,26,32,36H,11-14H2,1-3H3,(H,31,37)(H,33,38)(H,34,39)/t17-,21-,22-,26-/m0/s1
Synonyms:GRL-024-20
Definition date:2020-07-13
Last modified:2024-09-27
Release date:2020-08-19
Identifier:N-[(2S)-1-({(1S,2S)-1-(1,3-benzothiazol-2-yl)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}amino)-4-methyl-1-oxopentan-2-yl]-4-methoxy-1H-indole-2-carboxamide
V7I
V7I
Name:1-[(1S,5S,6S)-6-methyl-6-{[(6M,8R)-6-(1-methyl-1H-pyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]oxy}-2-azabicyclo[3.2.0]heptan-2-yl]propan-1-one
Formula:C20 H24 N6 O2
SMILES:CCC(=O)N1CCC2C1CC2(C)Oc1nc(cn2nccc12)c1cn(C)nc1
InChi:InChI=1S/C20H24N6O2/c1-4-18(27)25-8-6-14-17(25)9-20(14,2)28-19-16-5-7-21-26(16)12-15(23-19)13-10-22-24(3)11-13/h5,7,10-12,14,17H,4,6,8-9H2,1-3H3/t14?,17-,20-/m0/s1
Definition date:2023-09-11
Last modified:2024-09-27
Release date:2024-06-26
Identifier:1-[(1S,5S,6S)-6-methyl-6-{[(6M,8R)-6-(1-methyl-1H-pyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]oxy}-2-azabicyclo[3.2.0]heptan-2-yl]propan-1-one
V7M
V7M
Name:1-fluoro-3,5-dimethylbenzene
Formula:C8 H9 F
SMILES:Cc1cc(cc(c1)C)F
InChi:InChI=1S/C8H9F/c1-6-3-7(2)5-8(9)4-6/h3-5H,1-2H3
Definition date:2020-07-13
Last modified:2024-09-27
Release date:2020-11-18
Identifier:1-fluoro-3,5-dimethylbenzene
V7P
V7P
Name:(2S)-2-amino-3-(6-fluoroquinolin-4-yl)propanal
Formula:C12 H11 F N2 O2
SMILES:c2(F)ccc1c(c(ccn1)CC(C=O)N)c2
InChi:InChI=1S/C12H11FN2O2/c13-8-1-2-11-9(6-8)7(3-4-15-11)5-10(14)12(16)17/h1-4,6,10H,5,14H2,(H,16,17)/t10-/m0/s1
Definition date:2020-07-13
Last modified:2024-09-27
Release date:2020-11-18
Identifier:(2S)-2-amino-3-(6-fluoroquinolin-4-yl)propanal
V7S
V7S
Name:1,3-bis[(methylsulfanyl)methyl]benzene
Formula:C10 H14 S2
SMILES:CSCc1cccc(c1)CSC
InChi:InChI=1S/C10H14S2/c1-11-7-9-4-3-5-10(6-9)8-12-2/h3-6H,7-8H2,1-2H3
Definition date:2020-07-13
Last modified:2024-09-27
Release date:2020-11-18
Identifier:1,3-bis[(methylsulfanyl)methyl]benzene
V7T
V7T
Name:(2R)-6-azanyl-2-carbamimidamido-hexanoic acid
Formula:C7 H16 N4 O2
SMILES:NCCCC[CH](NC(N)=N)C(O)=O
InChi:InChI=1S/C7H16N4O2/c8-4-2-1-3-5(6(12)13)11-7(9)10/h5H,1-4,8H2,(H,12,13)(H4,9,10,11)/t5-/m1/s1
Definition date:2021-04-23
Last modified:2024-09-27
Release date:2022-04-06
Identifier:(2~{R})-6-azanyl-2-carbamimidamido-hexanoic acid
V8N
V8N
Name:2-[3-(aminomethyl)phenyl]ethanoic acid
Formula:C9 H11 N O2
SMILES:NCc1cccc(CC(O)=O)c1
InChi:InChI=1S/C9H11NO2/c10-6-8-3-1-2-7(4-8)5-9(11)12/h1-4H,5-6,10H2,(H,11,12)
Definition date:2021-04-29
Last modified:2024-09-27
Release date:2022-04-06
Identifier:2-[3-(aminomethyl)phenyl]ethanoic acid
6J9
6J9
Name:4-(piperazin-1-yl)-7H-pyrrolo[2,3-d]pyrimidine
Formula:C10 H13 N5
SMILES:c2(c1c(ncc1)ncn2)N3CCNCC3
InChi:InChI=1S/C10H13N5/c1-2-12-9-8(1)10(14-7-13-9)15-5-3-11-4-6-15/h1-2,7,11H,3-6H2,(H,12,13,14)
Definition date:2016-04-14
Last modified:2024-09-27
Release date:2016-07-20
Identifier:4-(piperazin-1-yl)-7H-pyrrolo[2,3-d]pyrimidine
L4C
L4C
Name:(2E)-2-{[(2S)-2-(ACETYLAMINO)-2-CARBOXYETHOXY]IMINO}PENTANEDIOIC ACID
Formula:C10 H14 N2 O8
SMILES:O=C(O)C(=NOCC(NC(=O)C)C(=O)O)CCC(=O)O
InChi:InChI=1S/C10H14N2O8/c1-5(13)11-7(10(18)19)4-20-12-6(9(16)17)2-3-8(14)15/h7H,2-4H2,1H3,(H,11,13)(H,14,15)(H,16,17)(H,18,19)/b12-6+/t7-/m0/s1
Synonyms:LACTIVICIN
Definition date:2007-01-15
Last modified:2024-09-27
Identifier:(2E)-2-{[(2S)-2-(acetylamino)-2-carboxyethoxy]imino}pentanedioic acid

238582

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