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JQ0
JQ0
Name:methyl 2-[(3~{a}~{R},6~{R},8~{a}~{S})-6-(2-methylpropyl)-8-oxidanylidene-1,2,3,3~{a},6,8~{a}-hexahydropyrrolo[2,3-c]azepin-7-yl]ethanoate
Formula:C15 H24 N2 O3
SMILES:COC(=O)CN1[CH](CC(C)C)C=C[CH]2CCN[CH]2C1=O
InChi:InChI=1S/C15H24N2O3/c1-10(2)8-12-5-4-11-6-7-16-14(11)15(19)17(12)9-13(18)20-3/h4-5,10-12,14,16H,6-9H2,1-3H3/t11-,12-,14-/m0/s1
Definition date:2023-08-08
Last modified:2024-09-27
Release date:2023-08-16
Identifier:methyl 2-[(3~{a}~{R},6~{R},8~{a}~{S})-6-(2-methylpropyl)-8-oxidanylidene-1,2,3,3~{a},6,8~{a}-hexahydropyrrolo[2,3-c]azepin-7-yl]ethanoate
0UN
0UN
Name:N-{3-[(5-chloro-2-{[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]amino}pyrimidin-4-yl)oxy]phenyl}prop-2-enamide
Formula:C25 H27 Cl N6 O3
SMILES:O=C(C=C)Nc4cccc(Oc1nc(ncc1Cl)Nc2ccc(cc2OC)N3CCN(C)CC3)c4
InChi:InChI=1S/C25H27ClN6O3/c1-4-23(33)28-17-6-5-7-19(14-17)35-24-20(26)16-27-25(30-24)29-21-9-8-18(15-22(21)34-3)32-12-10-31(2)11-13-32/h4-9,14-16H,1,10-13H2,2-3H3,(H,28,33)(H,27,29,30)
Definition date:2009-08-06
Last modified:2024-09-27
Identifier:N-{3-[(5-chloro-2-{[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]amino}pyrimidin-4-yl)oxy]phenyl}prop-2-enamide
IH7
IH7
Name:~{N}-[4-[(1~{R})-1-[3,5-bis(chloranyl)pyridin-4-yl]ethoxy]-5-cyano-pyridin-2-yl]-6-bromanyl-5-(hydroxymethyl)-1-(2-morpholin-4-ylethyl)pyrrolo[3,2-b]pyridine-3-carboxamide
Formula:C28 H24 Br Cl2 N7 O4
SMILES:C[CH](Oc1cc(NC(=O)c2cn(CCN3CCOCC3)c4cc(Br)c(C=O)nc24)ncc1C#N)c5c(Cl)cncc5Cl
InChi:InChI=1S/C28H24BrCl2N7O4/c1-16(26-20(30)12-33-13-21(26)31)42-24-9-25(34-11-17(24)10-32)36-28(40)18-14-38(3-2-37-4-6-41-7-5-37)23-8-19(29)22(15-39)35-27(18)23/h8-9,11-16H,2-7H2,1H3,(H,34,36,40)/t16-/m1/s1
Definition date:2022-06-30
Last modified:2024-09-27
Release date:2022-11-16
Identifier:~{N}-[4-[1-[3,5-bis(chloranyl)pyridin-4-yl]ethoxy]-5-cyano-pyridin-2-yl]-6-bromanyl-5-methanoyl-1-(2-morpholin-4-ylethyl)pyrrolo[3,2-b]pyridine-3-carboxamide
JQG
JQG
Name:(2~{R})-~{N}-[3-[2-[[(2~{S})-2-formamido-3-methyl-butanoyl]amino]ethylamino]-3-oxidanylidene-propyl]-3,3-dimethyl-2-oxidanyl-4-[oxidanyl-bis(oxidanylidene)-$l^{6}-phosphanyl]oxy-butanamide
Formula:C17 H32 N4 O9 P
SMILES:CC(C)[CH](NC=O)C(=O)NCCNC(=O)CCNC(=O)[CH](O)C(C)(C)CO[P](O)(=O)=O
InChi:InChI=1S/C17H32N4O9P/c1-11(2)13(21-10-22)15(25)20-8-7-18-12(23)5-6-19-16(26)14(24)17(3,4)9-30-31(27,28)29/h10-11,13-14,24H,5-9H2,1-4H3,(H,18,23)(H,19,26)(H,20,25)(H,21,22)(H,27,28,29)/t13-,14-/m0/s1
Definition date:2018-09-13
Last modified:2024-09-27
Release date:2019-11-20
Identifier:(2~{R})-~{N}-[3-[2-[[(2~{S})-2-formamido-3-methyl-butanoyl]amino]ethylamino]-3-oxidanylidene-propyl]-3,3-dimethyl-2-oxidanyl-4-[oxidanyl-bis(oxidanylidene)-$l^{6}-phosphanyl]oxy-butanamide
IHE
IHE
Name:6-(CYCLOHEXYLAMINO)-9-[2-(4-METHYLPIPERAZIN-1-YL)-ETHYL]-9H-PURINE-2-CARBONITRILE
Formula:C19 H28 N8
SMILES:N#Cc2nc1n(cnc1c(n2)NC3CCCCC3)CCN4CCN(CC4)C
InChi:InChI=1S/C19H28N8/c1-25-7-9-26(10-8-25)11-12-27-14-21-17-18(22-15-5-3-2-4-6-15)23-16(13-20)24-19(17)27/h14-15H,2-12H2,1H3,(H,22,23,24)
Synonyms:NVP-ABE854
Definition date:2004-08-18
Last modified:2024-09-27
Identifier:6-(cyclohexylamino)-9-[2-(4-methylpiperazin-1-yl)ethyl]-9H-purine-2-carbonitrile
JQI
JQI
Name:[(1R)-1-[[(2S)-6-azanyl-2-[[(2S)-6-azanyl-2-[2-[3-(4-carbamimidamido-3-oxidanylidene-pentyl)phenyl]ethanoylamino]hexanoyl]amino]hexanoyl]amino]-3-methyl-butyl]boronic acid
Formula:C31 H55 B N8 O6
SMILES:CC(C)C[CH](NC(=O)[CH](CCCCN)NC(=O)[CH](CCCCN)NC(=O)Cc1cccc(CCC(=O)C(C)NC(N)=N)c1)B(O)O
InChi:InChI=1S/C31H55BN8O6/c1-20(2)17-27(32(45)46)40-30(44)25(12-5-7-16-34)39-29(43)24(11-4-6-15-33)38-28(42)19-23-10-8-9-22(18-23)13-14-26(41)21(3)37-31(35)36/h8-10,18,20-21,24-25,27,45-46H,4-7,11-17,19,33-34H2,1-3H3,(H,38,42)(H,39,43)(H,40,44)(H4,35,36,37)/t21?,24-,25-,27-/m0/s1
Synonyms:(2R,3S,4R,5R,6R)-6-((1R,2R,3S,4R,6S)-4,6-DIAMINO-2,3-DIHYDROXYCYCLOHEXYLOXY)-5-AMINO-2-(AMINOMETHYL)-TETRAHYDRO-2H-PYRA N-3,4-DIOL
Definition date:2022-05-06
Last modified:2024-09-27
Release date:2022-06-22
Identifier:[(1~{R})-1-[[(2~{S})-6-azanyl-2-[[(2~{S})-6-azanyl-2-[2-[3-(4-carbamimidamido-3-oxidanylidene-pentyl)phenyl]ethanoylamino]hexanoyl]amino]hexanoyl]amino]-3-methyl-butyl]boronic acid
IHI
IHI
Name:9-CYCLOPENTYL-6-[2-(3-IMIDAZOL-1-YL-PROPOXY)-PHENYLAMINO]-9H-PURINE-2-CARBONITRILE
Formula:C23 H24 N8 O
SMILES:N#Cc3nc1c(ncn1C2CCCC2)c(n3)Nc5ccccc5OCCCn4ccnc4
InChi:InChI=1S/C23H24N8O/c24-14-20-28-22(21-23(29-20)31(16-26-21)17-6-1-2-7-17)27-18-8-3-4-9-19(18)32-13-5-11-30-12-10-25-15-30/h3-4,8-10,12,15-17H,1-2,5-7,11,13H2,(H,27,28,29)
Synonyms:NVP-ABI491
Definition date:2004-08-18
Last modified:2024-09-27
Identifier:9-cyclopentyl-6-({2-[3-(1H-imidazol-1-yl)propoxy]phenyl}amino)-9H-purine-2-carbonitrile
IHJ
IHJ
Name:9-CYCLOPENTYL-6-{2-[3-(4-METHYL-PIPERAZIN-1-YL)-PROPOXY]-PHENYLAMINO}-9H-PURINE-2-CARBONITRILE
Formula:C25 H32 N8 O
SMILES:N#Cc3nc1c(ncn1C2CCCC2)c(n3)Nc5ccccc5OCCCN4CCN(CC4)C
InChi:InChI=1S/C25H32N8O/c1-31-12-14-32(15-13-31)11-6-16-34-21-10-5-4-9-20(21)28-24-23-25(30-22(17-26)29-24)33(18-27-23)19-7-2-3-8-19/h4-5,9-10,18-19H,2-3,6-8,11-16H2,1H3,(H,28,29,30)
Synonyms:NVP-ABJ688
Definition date:2004-08-18
Last modified:2024-09-27
Identifier:9-cyclopentyl-6-({2-[3-(4-methylpiperazin-1-yl)propoxy]phenyl}amino)-9H-purine-2-carbonitrile
JQO
JQO
Name:(2S)-2-[(4-fluorophenyl)sulfonylamino]-3-methyl-N-[(2S)-4-methyl-1-oxidanyl-pentan-2-yl]butanamide
Formula:C17 H27 F N2 O4 S
SMILES:CC(C)C[CH](CO)NC(=O)[CH](N[S](=O)(=O)c1ccc(F)cc1)C(C)C
InChi:InChI=1S/C17H27FN2O4S/c1-11(2)9-14(10-21)19-17(22)16(12(3)4)20-25(23,24)15-7-5-13(18)6-8-15/h5-8,11-12,14,16,20-21H,9-10H2,1-4H3,(H,19,22)/t14-,16-/m0/s1
Definition date:2022-05-07
Last modified:2024-09-27
Release date:2023-05-17
Identifier:(2~{S})-2-[(4-fluorophenyl)sulfonylamino]-3-methyl-~{N}-[(2~{S})-4-methyl-1-oxidanyl-pentan-2-yl]butanamide
7TC
7TC
Name:(2R,3S)-3-methyl-4-methylidene-2-[(2S,3R)-3-oxidanyl-1-oxidanylidene-butan-2-yl]-2,3-dihydropyrrole-5-carboxylic acid
Formula:C11 H15 N O4
SMILES:C[CH](O)[CH](C=O)[CH]1N=C(C(O)=O)C(=C)[CH]1C
InChi:InChI=1S/C11H15NO4/c1-5-6(2)10(11(15)16)12-9(5)8(4-13)7(3)14/h4-5,7-9,14H,2H2,1,3H3,(H,15,16)/t5-,7+,8+,9+/m0/s1
Definition date:2021-10-22
Last modified:2024-09-27
Release date:2022-10-26
Identifier:(2~{R},3~{S})-3-methyl-4-methylidene-2-[(2~{S},3~{R})-3-oxidanyl-1-oxidanylidene-butan-2-yl]-2,3-dihydropyrrole-5-carboxylic acid
JR7
JR7
Name:N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]propanamide
Formula:C12 H11 Cl N2 O S
SMILES:C(C)C(=O)Nc1scc(n1)c2ccc(Cl)cc2
InChi:InChI=1S/C12H11ClN2OS/c1-2-11(16)15-12-14-10(7-17-12)8-3-5-9(13)6-4-8/h3-7H,2H2,1H3,(H,14,15,16)
Definition date:2018-09-18
Last modified:2024-09-27
Release date:2019-02-20
Identifier:N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]propanamide
II7
II7
Name:cis-3-aminocyclobutane carboxylic acid
Formula:C5 H9 N O2
SMILES:N[CH]1C[CH](C1)C(O)=O
InChi:InChI=1S/C5H9NO2/c6-4-1-3(2-4)5(7)8/h3-4H,1-2,6H2,(H,7,8)/t3-,4+
Synonyms:3-azanylcyclobutane-1-carboxylic acid
Definition date:2022-03-21
Last modified:2024-09-27
Release date:2023-03-22
Identifier:3-azanylcyclobutane-1-carboxylic acid
JRA
JRA
Name:3-[2-[(~{Z})-[5-[(~{Z})-[(3~{S},4~{R})-3-ethenyl-4-methyl-5-oxidanylidene-pyrrolidin-2-ylidene]methyl]-3-(3-hydroxy-3-oxopropyl)-4-methyl-pyrrol-2-ylidene]methyl]-5-[(~{Z})-(4-ethenyl-3-methyl-5-oxidanylidene-pyrrol-2-ylidene)methyl]-4-methyl-1~{H}-pyrrol-3-yl]propanoic acid
Formula:C33 H36 N4 O6
SMILES:C[CH]1[CH](C=C)C(NC1=O)=CC2=NC(=Cc3[nH]c(C=C4NC(=O)C(=C4C)C=C)c(C)c3CCC(O)=O)C(=C2C)CCC(O)=O
InChi:InChI=1S/C33H36N4O6/c1-7-20-19(6)32(42)37-27(20)14-25-18(5)23(10-12-31(40)41)29(35-25)15-28-22(9-11-30(38)39)17(4)24(34-28)13-26-16(3)21(8-2)33(43)36-26/h7-8,13-15,19-20,34H,1-2,9-12H2,3-6H3,(H,36,43)(H,37,42)(H,38,39)(H,40,41)/b26-13-,27-14-,29-15-/t19-,20+/m1/s1
Definition date:2018-09-18
Last modified:2024-09-27
Release date:2018-12-19
Identifier:3-[2-[(~{Z})-[5-[(~{Z})-[(3~{S},4~{R})-3-ethenyl-4-methyl-5-oxidanylidene-pyrrolidin-2-ylidene]methyl]-3-(3-hydroxy-3-oxopropyl)-4-methyl-pyrrol-2-ylidene]methyl]-5-[(~{Z})-(4-ethenyl-3-methyl-5-oxidanylidene-pyrrol-2-ylidene)methyl]-4-methyl-1~{H}-pyrrol-3-yl]propanoic acid
IIC
IIC
Name:4-IMIDAZOLMETHYLENE-5-IMIDAZOLONE CHROMOPHORE
Formula:C11 H15 N5 O4
SMILES:O=C1C(=NC(N1CC(=O)O)C(N)CO)Cc2cncn2
InChi:InChI=1S/C11H15N5O4/c12-7(4-17)10-15-8(1-6-2-13-5-14-6)11(20)16(10)3-9(18)19/h2,5,7,10,17H,1,3-4,12H2,(H,13,14)(H,18,19)/t7-,10-/m0/s1
Definition date:1999-07-08
Last modified:2024-09-27
Identifier:[(2S)-2-[(1R)-1-amino-2-hydroxyethyl]-4-(1H-imidazol-5-ylmethyl)-5-oxo-2,5-dihydro-1H-imidazol-1-yl]acetic acid
JRD
JRD
Name:N-[(3-methyl-1,2-oxazol-5-yl)methyl]-N-(4-phenyl-1,3-thiazol-2-yl)propanamide
Formula:C17 H17 N3 O2 S
SMILES:O=C(N(c2scc(c1ccccc1)n2)Cc3onc(C)c3)CC
InChi:InChI=1S/C17H17N3O2S/c1-3-16(21)20(10-14-9-12(2)19-22-14)17-18-15(11-23-17)13-7-5-4-6-8-13/h4-9,11H,3,10H2,1-2H3
Definition date:2018-09-18
Last modified:2024-09-27
Release date:2019-02-20
Identifier:N-[(3-methyl-1,2-oxazol-5-yl)methyl]-N-(4-phenyl-1,3-thiazol-2-yl)propanamide
7TK
7TK
Name:(3S)-3-azanyl-4-oxidanylidene-4-pyrrolidin-1-yl-butanoic acid
Formula:C8 H14 N2 O3
SMILES:N[CH](CC(O)=O)C(=O)N1CCCC1
InChi:InChI=1S/C8H14N2O3/c9-6(5-7(11)12)8(13)10-3-1-2-4-10/h6H,1-5,9H2,(H,11,12)/t6-/m0/s1
Definition date:2021-10-25
Last modified:2024-09-27
Release date:2023-07-26
Identifier:(3~{S})-3-azanyl-4-oxidanylidene-4-pyrrolidin-1-yl-butanoic acid
IIL
IIL
Name:ISO-ISOLEUCINE
Formula:C6 H13 N O2
SMILES:O=C(O)C(N)C(C)CC
InChi:InChI=1S/C6H13NO2/c1-3-4(2)5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t4-,5+/m1/s1
Synonyms:ALLO-ISOLEUCINE
Definition date:1999-07-08
Last modified:2024-09-27
Identifier:L-alloisoleucine
JRM
JRM
Name:methyl N-(4-phenyl-1,3-thiazol-2-yl)-N-propanoylglycinate
Formula:C15 H16 N2 O3 S
SMILES:n1c(N(CC(=O)OC)C(CC)=O)scc1c2ccccc2
InChi:InChI=1S/C15H16N2O3S/c1-3-13(18)17(9-14(19)20-2)15-16-12(10-21-15)11-7-5-4-6-8-11/h4-8,10H,3,9H2,1-2H3
Definition date:2018-09-18
Last modified:2024-09-27
Release date:2019-02-20
Identifier:methyl N-(4-phenyl-1,3-thiazol-2-yl)-N-propanoylglycinate
IIQ
IIQ
Name:~{N}-[5-cyano-4-(2-methoxyethylamino)pyridin-2-yl]-5-methanoyl-1-propyl-pyrrolo[3,2-b]pyridine-3-carboxamide
Formula:C21 H22 N6 O3
SMILES:CCCn1cc(C(=O)Nc2cc(NCCOC)c(cn2)C#N)c3nc(C=O)ccc13
InChi:InChI=1S/C21H22N6O3/c1-3-7-27-12-16(20-18(27)5-4-15(13-28)25-20)21(29)26-19-9-17(23-6-8-30-2)14(10-22)11-24-19/h4-5,9,11-13H,3,6-8H2,1-2H3,(H2,23,24,26,29)
Definition date:2022-07-01
Last modified:2024-09-27
Release date:2022-11-16
Identifier:~{N}-[5-cyano-4-(2-methoxyethylamino)pyridin-2-yl]-5-methanoyl-1-propyl-pyrrolo[3,2-b]pyridine-3-carboxamide
IIW
IIW
Name:6-bromanyl-~{N}-[5-cyano-4-(2-methoxyethylamino)pyridin-2-yl]-5-methanoyl-1-(2-morpholin-4-ylethyl)pyrrolo[3,2-b]pyridine-3-carboxamide
Formula:C24 H26 Br N7 O4
SMILES:COCCNc1cc(NC(=O)c2cn(CCN3CCOCC3)c4cc(Br)c(C=O)nc24)ncc1C#N
InChi:InChI=1S/C24H26BrN7O4/c1-35-7-2-27-19-11-22(28-13-16(19)12-26)30-24(34)17-14-32(4-3-31-5-8-36-9-6-31)21-10-18(25)20(15-33)29-23(17)21/h10-11,13-15H,2-9H2,1H3,(H2,27,28,30,34)
Definition date:2022-07-01
Last modified:2024-09-27
Release date:2022-11-16
Identifier:6-bromanyl-~{N}-[5-cyano-4-(2-methoxyethylamino)pyridin-2-yl]-5-methanoyl-1-(2-morpholin-4-ylethyl)pyrrolo[3,2-b]pyridine-3-carboxamide
JS0
JS0
Name:[8-[3-(4-prop-2-ynylpiperazin-1-yl)propoxy]quinolin-2-yl]methanol
Formula:C20 H25 N3 O2
SMILES:OCc1ccc2cccc(OCCCN3CCN(CC3)CC#C)c2n1
InChi:InChI=1S/C20H25N3O2/c1-2-9-22-11-13-23(14-12-22)10-4-15-25-19-6-3-5-17-7-8-18(16-24)21-20(17)19/h1,3,5-8,24H,4,9-16H2
Synonyms:8-(3-(4-(prop-2-yn-1-yl)piperazin-1-yl)propoxy)quinoline-2-carbaldehyde
Definition date:2022-05-09
Last modified:2024-09-27
Release date:2023-02-01
Identifier:[8-[3-(4-prop-2-ynylpiperazin-1-yl)propoxy]quinolin-2-yl]methanol
7UV
7UV
Name:(3-{(E)-2-[2-chloro-4-(hydroxyboranyl)phenyl]ethenyl}phenyl)boronic acid
Formula:C14 H13 B2 Cl O3
SMILES:c1(BO)ccc(c(c1)Cl)[C@H]=[C@H]c2cc(ccc2)B(O)O
InChi:InChI=1S/C14H13B2ClO3/c17-14-9-12(15-18)7-6-11(14)5-4-10-2-1-3-13(8-10)16(19)20/h1-9,15,18-20H/b5-4+
Definition date:2016-12-06
Last modified:2024-09-27
Release date:2017-09-27
Identifier:(3-{(E)-2-[2-chloro-4-(hydroxyboranyl)phenyl]ethenyl}phenyl)boronic acid
7V2
7V2
Name:N-[(benzyloxy)carbonyl]-L-valyl-N-{(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-4-methyl-L-leucinamide
Formula:C27 H42 N4 O6
SMILES:CC(C)C(NC(=O)OCc1ccccc1)C(=O)NC(CC(C)(C)C)C(=O)NC(CC1CCNC1=O)CO
InChi:InChI=1S/C27H42N4O6/c1-17(2)22(31-26(36)37-16-18-9-7-6-8-10-18)25(35)30-21(14-27(3,4)5)24(34)29-20(15-32)13-19-11-12-28-23(19)33/h6-10,17,19-22,32H,11-16H2,1-5H3,(H,28,33)(H,29,34)(H,30,35)(H,31,36)/t19-,20-,21-,22-/m0/s1
Definition date:2021-08-22
Last modified:2024-09-27
Release date:2022-07-20
Identifier:N-[(benzyloxy)carbonyl]-L-valyl-N-{(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-4-methyl-L-leucinamide
JT0
JT0
Name:2-chloro-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-N-(3-methoxypropyl)acetamide
Formula:C16 H19 Cl N2 O3 S
SMILES:C(=O)(CCl)N(CCCOC)c2scc(c1ccc(cc1)OC)n2
InChi:InChI=1S/C16H19ClN2O3S/c1-21-9-3-8-19(15(20)10-17)16-18-14(11-23-16)12-4-6-13(22-2)7-5-12/h4-7,11H,3,8-10H2,1-2H3
Definition date:2019-07-10
Last modified:2024-09-27
Release date:2020-01-08
Identifier:2-chloro-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-N-(3-methoxypropyl)acetamide
7V9
7V9
Name:~{S}-[2-[3-[[(2~{S})-3,3-dimethyl-2-oxidanyl-4-phosphonooxy-butanoyl]amino]propanoylamino]ethyl] pyridine-3-carbothioate
Formula:C17 H26 N3 O8 P S
SMILES:CC(C)(CO[P](O)(O)=O)[CH](O)C(=O)NCCC(=O)NCCSC(=O)c1cccnc1
InChi:InChI=1S/C17H26N3O8PS/c1-17(2,11-28-29(25,26)27)14(22)15(23)20-7-5-13(21)19-8-9-30-16(24)12-4-3-6-18-10-12/h3-4,6,10,14,22H,5,7-9,11H2,1-2H3,(H,19,21)(H,20,23)(H2,25,26,27)/t14-/m1/s1
Definition date:2017-01-19
Last modified:2024-09-27
Release date:2018-02-07
Identifier:~{S}-[2-[3-[[(2~{S})-3,3-dimethyl-2-oxidanyl-4-phosphonooxy-butanoyl]amino]propanoylamino]ethyl] pyridine-3-carbothioate

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