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7PW
7PW
Name:N-[(1R)-2-(1H-imidazol-1-yl)-1-(3,4',5-trifluoro[1,1'-biphenyl]-4-yl)ethyl]-4-(5-phenyl-1,3,4-oxadiazol-2-yl)benzamide
Formula:C32 H22 F3 N5 O2
SMILES:Fc1ccc(cc1)c1cc(F)c(c(F)c1)C(Cn1ccnc1)NC(=O)c1ccc(cc1)c1nnc(o1)c1ccccc1
InChi:InChI=1S/C32H22F3N5O2/c33-25-12-10-20(11-13-25)24-16-26(34)29(27(35)17-24)28(18-40-15-14-36-19-40)37-30(41)21-6-8-23(9-7-21)32-39-38-31(42-32)22-4-2-1-3-5-22/h1-17,19,28H,18H2,(H,37,41)/t28-/m0/s1
Definition date:2021-08-17
Last modified:2021-11-19
Release date:2021-11-24
Identifier:N-[(1R)-2-(1H-imidazol-1-yl)-1-(3,4',5-trifluoro[1,1'-biphenyl]-4-yl)ethyl]-4-(5-phenyl-1,3,4-oxadiazol-2-yl)benzamide
7UK
7UK
Name:(R)-4-hydroxy-2-pyrrolidone
Formula:C4 H7 N O2
SMILES:O[CH]1CNC(=O)C1
InChi:InChI=1S/C4H7NO2/c6-3-1-4(7)5-2-3/h3,6H,1-2H2,(H,5,7)/t3-/m1/s1
Synonyms:(4R)-4-oxidanylpyrrolidin-2-one
Definition date:2021-09-01
Last modified:2021-11-19
Release date:2021-11-24
Identifier:(4~{R})-4-oxidanylpyrrolidin-2-one
J8F
J8F
Name:4-[(~{Z})-1-cyano-2-[4-[2-hydroxyethyl(methyl)amino]phenyl]ethenyl]benzenecarbonitrile
Formula:C19 H17 N3 O
SMILES:CN(CCO)c1ccc(cc1)C=C(C#N)c2ccc(cc2)C#N
InChi:InChI=1S/C19H17N3O/c1-22(10-11-23)19-8-4-15(5-9-19)12-18(14-21)17-6-2-16(13-20)3-7-17/h2-9,12,23H,10-11H2,1H3/b18-12+
Definition date:2021-04-23
Last modified:2021-11-19
Release date:2021-11-24
Identifier:4-[(~{Z})-1-cyano-2-[4-[2-hydroxyethyl(methyl)amino]phenyl]ethenyl]benzenecarbonitrile
J8L
J8L
Name:4-[(~{Z})-1-cyano-2-[5-[2-(dimethylamino)ethyl-methyl-amino]pyrazin-2-yl]ethenyl]benzenecarbonitrile
Formula:C19 H20 N6
SMILES:CN(C)CCN(C)c1cnc(cn1)C=C(C#N)c2ccc(cc2)C#N
InChi:InChI=1S/C19H20N6/c1-24(2)8-9-25(3)19-14-22-18(13-23-19)10-17(12-21)16-6-4-15(11-20)5-7-16/h4-7,10,13-14H,8-9H2,1-3H3/b17-10+
Definition date:2021-04-23
Last modified:2021-11-19
Release date:2021-11-24
Identifier:4-[(~{Z})-1-cyano-2-[5-[2-(dimethylamino)ethyl-methyl-amino]pyrazin-2-yl]ethenyl]benzenecarbonitrile
J8O
J8O
Name:4-[(~{Z})-1-cyano-2-[5-[2-hydroxyethyl(methyl)amino]pyrazin-2-yl]ethenyl]benzenecarbonitrile
Formula:C17 H15 N5 O
SMILES:CN(CCO)c1cnc(cn1)C=C(C#N)c2ccc(cc2)C#N
InChi:InChI=1S/C17H15N5O/c1-22(6-7-23)17-12-20-16(11-21-17)8-15(10-19)14-4-2-13(9-18)3-5-14/h2-5,8,11-12,23H,6-7H2,1H3/b15-8+
Definition date:2021-04-23
Last modified:2021-11-19
Release date:2021-11-24
Identifier:4-[(~{Z})-1-cyano-2-[5-[2-hydroxyethyl(methyl)amino]pyrazin-2-yl]ethenyl]benzenecarbonitrile
J8R
J8R
Name:4-[(~{Z})-1-cyano-2-[6-[2-hydroxyethyl(methyl)amino]pyridin-3-yl]ethenyl]benzenecarbonitrile
Formula:C18 H16 N4 O
SMILES:CN(CCO)c1ccc(cn1)C=C(C#N)c2ccc(cc2)C#N
InChi:InChI=1S/C18H16N4O/c1-22(8-9-23)18-7-4-15(13-21-18)10-17(12-20)16-5-2-14(11-19)3-6-16/h2-7,10,13,23H,8-9H2,1H3/b17-10+
Definition date:2021-04-26
Last modified:2021-11-19
Release date:2021-11-24
Identifier:4-[(~{Z})-1-cyano-2-[6-[2-hydroxyethyl(methyl)amino]pyridin-3-yl]ethenyl]benzenecarbonitrile
J8U
J8U
Name:4-[(~{Z})-1-cyano-2-[4-[2-(dimethylamino)ethyl-methyl-amino]phenyl]ethenyl]benzenecarbonitrile
Formula:C21 H22 N4
SMILES:CN(C)CCN(C)c1ccc(cc1)C=C(C#N)c2ccc(cc2)C#N
InChi:InChI=1S/C21H22N4/c1-24(2)12-13-25(3)21-10-6-17(7-11-21)14-20(16-23)19-8-4-18(15-22)5-9-19/h4-11,14H,12-13H2,1-3H3/b20-14+
Definition date:2021-04-26
Last modified:2021-11-19
Release date:2021-11-24
Identifier:4-[(~{Z})-1-cyano-2-[4-[2-(dimethylamino)ethyl-methyl-amino]phenyl]ethenyl]benzenecarbonitrile
J8X
J8X
Name:(~{E})-2-(1,3-benzoxazol-2-yl)-3-[4-[2-hydroxyethyl(methyl)amino]phenyl]prop-2-enenitrile
Formula:C19 H17 N3 O2
SMILES:CN(CCO)c1ccc(cc1)C=C(C#N)c2oc3ccccc3n2
InChi:InChI=1S/C19H17N3O2/c1-22(10-11-23)16-8-6-14(7-9-16)12-15(13-20)19-21-17-4-2-3-5-18(17)24-19/h2-9,12,23H,10-11H2,1H3/b15-12+
Definition date:2021-04-26
Last modified:2021-11-19
Release date:2021-11-24
Identifier:(~{E})-2-(1,3-benzoxazol-2-yl)-3-[4-[2-hydroxyethyl(methyl)amino]phenyl]prop-2-enenitrile
J93
J93
Name:4-[(~{Z})-1-cyano-2-[5-[2-hydroxyethyl(methyl)amino]thieno[3,2-b]thiophen-2-yl]ethenyl]benzenecarbonitrile
Formula:C19 H15 N3 O S2
SMILES:CN(CCO)c1sc2cc(sc2c1)C=C(C#N)c3ccc(cc3)C#N
InChi:InChI=1S/C19H15N3OS2/c1-22(6-7-23)19-10-18-17(25-19)9-16(24-18)8-15(12-21)14-4-2-13(11-20)3-5-14/h2-5,8-10,23H,6-7H2,1H3/b15-8+
Definition date:2021-04-26
Last modified:2021-11-19
Release date:2021-11-24
Identifier:4-[(~{Z})-1-cyano-2-[5-[2-hydroxyethyl(methyl)amino]thieno[3,2-b]thiophen-2-yl]ethenyl]benzenecarbonitrile
JA9
JA9
Name:6-[2,3-bis(chloranyl)phenoxy]-5-chloranyl-2-methylsulfanyl-1H-benzimidazole
Formula:C14 H9 Cl3 N2 O S
SMILES:CSc1[nH]c2cc(Oc3cccc(Cl)c3Cl)c(Cl)cc2n1
InChi:InChI=1S/C14H9Cl3N2OS/c1-21-14-18-9-5-8(16)12(6-10(9)19-14)20-11-4-2-3-7(15)13(11)17/h2-6H,1H3,(H,18,19)
Synonyms:Triclabendazole
Definition date:2021-05-07
Last modified:2021-11-19
Release date:2021-11-24
Identifier:6-[2,3-bis(chloranyl)phenoxy]-5-chloranyl-2-methylsulfanyl-1~{H}-benzimidazole
JAL
JAL
Name:4-chloranyl-2-[(5-chloranyl-2-oxidanyl-phenyl)methyl]phenol
Formula:C13 H10 Cl2 O2
SMILES:Oc1ccc(Cl)cc1Cc2cc(Cl)ccc2O
InChi:InChI=1S/C13H10Cl2O2/c14-10-1-3-12(16)8(6-10)5-9-7-11(15)2-4-13(9)17/h1-4,6-7,16-17H,5H2
Synonyms:Dichlorophen
Definition date:2021-05-07
Last modified:2021-11-19
Release date:2021-11-24
Identifier:4-chloranyl-2-[(5-chloranyl-2-oxidanyl-phenyl)methyl]phenol
TV8
TV8
Name:(2~{R},3~{S},4~{R},5~{R})-2-(hydroxymethyl)-4-methoxy-5-[6-(methylamino)purin-9-yl]oxolan-3-ol
Formula:C12 H17 N5 O4
SMILES:CNc1ncnc2n(cnc12)[CH]3O[CH](CO)[CH](O)[CH]3OC
InChi:InChI=1S/C12H17N5O4/c1-13-10-7-11(15-4-14-10)17(5-16-7)12-9(20-2)8(19)6(3-18)21-12/h4-6,8-9,12,18-19H,3H2,1-2H3,(H,13,14,15)/t6-,8+,9-,12-/m1/s1
Definition date:2021-01-13
Last modified:2021-11-19
Release date:2021-11-24
Identifier:(2~{R},3~{S},4~{R},5~{R})-2-(hydroxymethyl)-4-methoxy-5-[6-(methylamino)purin-9-yl]oxolan-3-ol
UKM
UKM
Name:(1R)-1-hydroxybutane-1-sulfonic acid
Formula:C4 H10 O4 S
SMILES:C(CCC)(O)S(=O)(O)=O
InChi:InChI=1S/C4H10O4S/c1-2-3-4(5)9(6,7)8/h4-5H,2-3H2,1H3,(H,6,7,8)/t4-/m1/s1
Definition date:2020-05-20
Last modified:2021-11-19
Release date:2021-11-24
Identifier:(1R)-1-hydroxybutane-1-sulfonic acid
UOM
UOM
Name:6-(4-{[4-(propan-2-yl)phenyl]acetyl}piperazin-1-yl)pyridine-3-carbonitrile
Formula:C21 H24 N4 O
SMILES:CC(C)c1ccc(cc1)CC(=O)N3CCN(c2ccc(cn2)C#N)CC3
InChi:InChI=1S/C21H24N4O/c1-16(2)19-6-3-17(4-7-19)13-21(26)25-11-9-24(10-12-25)20-8-5-18(14-22)15-23-20/h3-8,15-16H,9-13H2,1-2H3
Definition date:2020-05-26
Last modified:2021-11-19
Release date:2021-11-24
Identifier:6-(4-{[4-(propan-2-yl)phenyl]acetyl}piperazin-1-yl)pyridine-3-carbonitrile
UOP
UOP
Name:4-(6-cyanopyridazin-3-yl)-N-[4-(propan-2-yl)phenyl]-3,4-dihydropyrazine-1(2H)-carboxamide
Formula:C19 H20 N6 O
SMILES:CC(C)c1ccc(cc1)NC(=O)N3C=CN(c2ccc(nn2)C#N)CC3
InChi:InChI=1S/C19H20N6O/c1-14(2)15-3-5-16(6-4-15)21-19(26)25-11-9-24(10-12-25)18-8-7-17(13-20)22-23-18/h3-9,11,14H,10,12H2,1-2H3,(H,21,26)
Definition date:2020-05-26
Last modified:2021-11-19
Release date:2021-11-24
Identifier:4-(6-cyanopyridazin-3-yl)-N-[4-(propan-2-yl)phenyl]-3,4-dihydropyrazine-1(2H)-carboxamide
UOS
UOS
Name:1-[4-(5-chloropyrazin-2-yl)piperazin-1-yl]-2-[4-(propan-2-yl)phenyl]ethan-1-one
Formula:C19 H23 Cl N4 O
SMILES:c1(cnc(cn1)N3CCN(C(Cc2ccc(cc2)C(C)C)=O)CC3)Cl
InChi:InChI=1S/C19H23ClN4O/c1-14(2)16-5-3-15(4-6-16)11-19(25)24-9-7-23(8-10-24)18-13-21-17(20)12-22-18/h3-6,12-14H,7-11H2,1-2H3
Definition date:2020-05-26
Last modified:2021-11-19
Release date:2021-11-24
Identifier:1-[4-(5-chloropyrazin-2-yl)piperazin-1-yl]-2-[4-(propan-2-yl)phenyl]ethan-1-one
S8W
S8W
Name:~{N}-[2-[(1~{R},2~{R})-2-(aminomethyl)cyclopropyl]-5-[[3-cyano-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]phenyl]ethanamide
Formula:C22 H24 N8 O
SMILES:CC(=O)Nc1cc(Nc2cc(NC3CC3)n4ncc(C#N)c4n2)ccc1[CH]5C[CH]5CN
InChi:InChI=1S/C22H24N8O/c1-12(31)26-19-7-16(4-5-17(19)18-6-13(18)9-23)27-20-8-21(28-15-2-3-15)30-22(29-20)14(10-24)11-25-30/h4-5,7-8,11,13,15,18,28H,2-3,6,9,23H2,1H3,(H,26,31)(H,27,29)/t13-,18+/m0/s1
Definition date:2020-11-11
Last modified:2021-11-19
Release date:2021-11-24
Identifier:~{N}-[2-[(1~{R},2~{R})-2-(aminomethyl)cyclopropyl]-5-[[3-cyano-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]phenyl]ethanamide
S92
S92
Name:7-(cyclopropylamino)-5-(5-(6-oxo-1,6-dihydropyridin-3-yl)-1-(2-(piperidin-1-yl)ethyl)-1H-1,2,3-triazol-4-yl)pyrazolo[1,5-a]pyrimidine-3-carbonitrile
Formula:C24 H26 N10 O
SMILES:O=C1NC=C(C=C1)c2n(CCN3CCCCC3)nnc2c4cc(NC5CC5)n6ncc(C#N)c6n4
InChi:InChI=1S/C24H26N10O/c25-13-17-15-27-34-20(28-18-5-6-18)12-19(29-24(17)34)22-23(16-4-7-21(35)26-14-16)33(31-30-22)11-10-32-8-2-1-3-9-32/h4,7,12,14-15,18,28H,1-3,5-6,8-11H2,(H,26,35)
Definition date:2020-11-11
Last modified:2021-11-19
Release date:2021-11-24
Identifier:7-(cyclopropylamino)-5-[5-(6-oxidanylidene-1~{H}-pyridin-3-yl)-1-(2-piperidin-1-ylethyl)-1,2,3-triazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carbonitrile
S9B
S9B
Name:isoquinoline-5-carboxylic acid
Formula:C10 H7 N O2
SMILES:OC(=O)c1cccc2cnccc12
InChi:InChI=1S/C10H7NO2/c12-10(13)9-3-1-2-7-6-11-5-4-8(7)9/h1-6H,(H,12,13)
Definition date:2020-11-12
Last modified:2021-11-19
Release date:2021-11-24
Identifier:isoquinoline-5-carboxylic acid
XJ3
XJ3
Name:N'-[[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-6-(oxan-4-ylamino)pyrimidin-2-yl]phenyl]methyl]-N-methyl-ethane-1,2-diamine
Formula:C25 H34 N6 O2
SMILES:CNCCNCc1cccc(c1)c2nc(NC3CCOCC3)c(C)c(n2)c4c(C)onc4C
InChi:InChI=1S/C25H34N6O2/c1-16-23(22-17(2)31-33-18(22)3)29-25(30-24(16)28-21-8-12-32-13-9-21)20-7-5-6-19(14-20)15-27-11-10-26-4/h5-7,14,21,26-27H,8-13,15H2,1-4H3,(H,28,29,30)
Definition date:2019-01-10
Last modified:2021-11-19
Release date:2021-11-24
Identifier:~{N}'-[[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-6-(oxan-4-ylamino)pyrimidin-2-yl]phenyl]methyl]-~{N}-methyl-ethane-1,2-diamine
XJ4
XJ4
Name:N'-[[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-6-phenylazanyl-pyrimidin-2-yl]phenyl]methyl]-N-methyl-ethane-1,2-diamine
Formula:C26 H30 N6 O
SMILES:CNCCNCc1cccc(c1)c2nc(Nc3ccccc3)c(C)c(n2)c4c(C)onc4C
InChi:InChI=1S/C26H30N6O/c1-17-24(23-18(2)32-33-19(23)3)30-26(31-25(17)29-22-11-6-5-7-12-22)21-10-8-9-20(15-21)16-28-14-13-27-4/h5-12,15,27-28H,13-14,16H2,1-4H3,(H,29,30,31)
Definition date:2019-01-10
Last modified:2021-11-19
Release date:2021-11-24
Identifier:~{N}'-[[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-6-phenylazanyl-pyrimidin-2-yl]phenyl]methyl]-~{N}-methyl-ethane-1,2-diamine
ZP7
ZP7
Name:(2S)-2,3-dihydroxypropyl hexadecanoate
Formula:C19 H38 O4
SMILES:OCC(O)COC(=O)CCCCCCCCCCCCCCC
InChi:InChI=1S/C19H38O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19(22)23-17-18(21)16-20/h18,20-21H,2-17H2,1H3/t18-/m0/s1
Definition date:2021-05-18
Last modified:2021-11-12
Release date:2021-11-17
Identifier:(2S)-2,3-dihydroxypropyl hexadecanoate
ZPD
ZPD
Name:(4S,8R,12S,16S,20S)-4,8,12,16,20-pentamethylheptacosyl (1R,2S,3S,4R,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl hydrogen (R)-phosphate
Formula:C39 H79 O8 P
SMILES:OC1C(CC(OP(=O)(O)OCCCC(C)CCCC(C)CCCC(C)CCCC(C)CCCC(C)CCCCCCC)C(O)C1O)CO
InChi:InChI=1S/C39H79O8P/c1-7-8-9-10-11-17-30(2)18-12-19-31(3)20-13-21-32(4)22-14-23-33(5)24-15-25-34(6)26-16-27-46-48(44,45)47-36-28-35(29-40)37(41)39(43)38(36)42/h30-43H,7-29H2,1-6H3,(H,44,45)/t30-,31-,32-,33+,34-,35+,36+,37+,38+,39-/m0/s1
Definition date:2021-05-18
Last modified:2021-11-12
Release date:2021-11-17
Identifier:(4S,8R,12S,16S,20S)-4,8,12,16,20-pentamethylheptacosyl (1R,2S,3S,4R,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl hydrogen (R)-phosphate
ZQ4
ZQ4
Name:2,6-anhydro-1-deoxy-1-[(S)-hydroxy{[(4R,8S,12R,16R,20S)-4,8,12,16,20-pentamethylheptacosyl]oxy}phosphoryl]-D-glycero-D-galacto-heptitol
Formula:C39 H79 O8 P
SMILES:OP(=O)(CC1OC(CO)C(O)C(O)C1O)OCCCC(C)CCCC(C)CCCC(C)CCCC(C)CCCC(C)CCCCCCC
InChi:InChI=1S/C39H79O8P/c1-7-8-9-10-11-17-30(2)18-12-19-31(3)20-13-21-32(4)22-14-23-33(5)24-15-25-34(6)26-16-27-46-48(44,45)29-36-38(42)39(43)37(41)35(28-40)47-36/h30-43H,7-29H2,1-6H3,(H,44,45)/t30-,31+,32+,33-,34+,35+,36-,37+,38+,39-/m0/s1
Definition date:2021-05-19
Last modified:2021-11-12
Release date:2021-11-17
Identifier:2,6-anhydro-1-deoxy-1-[(S)-hydroxy{[(4R,8S,12R,16R,20S)-4,8,12,16,20-pentamethylheptacosyl]oxy}phosphoryl]-D-glycero-D-galacto-heptitol
ZQ7
ZQ7
Name:2,6-anhydro-1-deoxy-1,1-difluoro-1-[(R)-hydroxy{[(4S,8S,12S,16S,20S)-4,8,12,16,20-pentamethylheptacosyl]oxy}phosphoryl]-D-glycero-D-galacto-heptitol
Formula:C39 H77 F2 O8 P
SMILES:OP(=O)(OCCCC(C)CCCC(C)CCCC(C)CCCC(C)CCCC(C)CCCCCCC)C(F)(F)C1OC(CO)C(O)C(O)C1O
InChi:InChI=1S/C39H77F2O8P/c1-7-8-9-10-11-17-29(2)18-12-19-30(3)20-13-21-31(4)22-14-23-32(5)24-15-25-33(6)26-16-27-48-50(46,47)39(40,41)38-37(45)36(44)35(43)34(28-42)49-38/h29-38,42-45H,7-28H2,1-6H3,(H,46,47)/t29-,30-,31-,32-,33-,34+,35+,36-,37-,38+/m0/s1
Definition date:2021-05-19
Last modified:2021-11-12
Release date:2021-11-17
Identifier:2,6-anhydro-1-deoxy-1,1-difluoro-1-[(R)-hydroxy{[(4S,8S,12S,16S,20S)-4,8,12,16,20-pentamethylheptacosyl]oxy}phosphoryl]-D-glycero-D-galacto-heptitol

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