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IS6
IS6
Name:(2R)-N-(3-bromanylprop-2-ynyl)-1-ethanoyl-pyrrolidine-2-carboxamide
Formula:C10 H13 Br N2 O2
SMILES:CC(=O)N1CCC[CH]1C(=O)NCC#CBr
InChi:InChI=1S/C10H13BrN2O2/c1-8(14)13-7-2-4-9(13)10(15)12-6-3-5-11/h9H,2,4,6-7H2,1H3,(H,12,15)/t9-/m1/s1
Definition date:2022-04-12
Last modified:2022-11-18
Release date:2022-11-23
Identifier:(2~{R})-~{N}-(3-bromanylprop-2-ynyl)-1-ethanoyl-pyrrolidine-2-carboxamide
IT8
IT8
Name:(2R)-2-acetamido-N-(3-bromanylprop-2-ynyl)-3-methyl-butanamide
Formula:C10 H15 Br N2 O2
SMILES:CC(C)[CH](NC(C)=O)C(=O)NCC#CBr
InChi:InChI=1S/C10H15BrN2O2/c1-7(2)9(13-8(3)14)10(15)12-6-4-5-11/h7,9H,6H2,1-3H3,(H,12,15)(H,13,14)/t9-/m1/s1
Definition date:2022-04-12
Last modified:2022-11-18
Release date:2022-11-23
Identifier:(2~{R})-2-acetamido-~{N}-(3-bromanylprop-2-ynyl)-3-methyl-butanamide
DJ5
DJ5
Name:N~3~-{(2R)-4-[(dihydroxyphosphanyl)oxy]-2-hydroxy-3,3-dimethylbutanoyl}-N-(2-{[(9Z)-hexadec-9-enoyl]amino}ethyl)-beta-alaninamide
Formula:C27 H52 N3 O8 P
SMILES:O=P(O)(O)OCC(C)(C)C(O)C(=O)NCCC(=O)NCCNC(=O)CCCCCCC/C=CCCCCCC
InChi:InChI=1S/C27H52N3O8P/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23(31)28-20-21-29-24(32)18-19-30-26(34)25(33)27(2,3)22-38-39(35,36)37/h9-10,25,33H,4-8,11-22H2,1-3H3,(H,28,31)(H,29,32)(H,30,34)(H2,35,36,37)/b10-9-/t25-/m0/s1
Definition date:2021-11-30
Last modified:2022-11-18
Release date:2022-11-23
Identifier:N-(2-{[(9Z)-hexadec-9-enoyl]amino}ethyl)-N~3~-[(2R)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-beta-alaninamide
IV1
IV1
Name:(1R,3S,5Z)-5-[(E)-3-[3,5-bis(6-methyl-6-oxidanyl-heptyl)phenyl]prop-2-enylidene]-4-methylidene-cyclohexane-1,3-diol
Formula:C32 H50 O4
SMILES:CC(C)(O)CCCCCc1cc(CCCCCC(C)(C)O)cc(C=CC=C2C[CH](O)C[CH](O)C2=C)c1
InChi:InChI=1S/C32H50O4/c1-24-28(22-29(33)23-30(24)34)16-12-15-27-20-25(13-8-6-10-17-31(2,3)35)19-26(21-27)14-9-7-11-18-32(4,5)36/h12,15-16,19-21,29-30,33-36H,1,6-11,13-14,17-18,22-23H2,2-5H3/b15-12+,28-16-/t29-,30+/m1/s1
Definition date:2022-04-13
Last modified:2022-11-18
Release date:2022-11-23
Identifier:(1~{R},3~{S},5~{Z})-5-[(~{E})-3-[3,5-bis(6-methyl-6-oxidanyl-heptyl)phenyl]prop-2-enylidene]-4-methylidene-cyclohexane-1,3-diol
IV5
IV5
Name:(1R,3S,5Z)-4-methylidene-5-[(E)-9-methyl-3-[3-(6-methyl-6-oxidanyl-heptyl)phenyl]-9-oxidanyl-dec-2-enylidene]cyclohexane-1,3-diol
Formula:C32 H50 O4
SMILES:CC(C)(O)CCCCCc1cccc(c1)C(CCCCCC(C)(C)O)=CC=C2C[CH](O)C[CH](O)C2=C
InChi:InChI=1S/C32H50O4/c1-24-27(22-29(33)23-30(24)34)18-17-26(15-9-7-11-20-32(4,5)36)28-16-12-14-25(21-28)13-8-6-10-19-31(2,3)35/h12,14,16-18,21,29-30,33-36H,1,6-11,13,15,19-20,22-23H2,2-5H3/b26-17+,27-18-/t29-,30+/m1/s1
Definition date:2022-04-13
Last modified:2022-11-18
Release date:2022-11-23
Identifier:(1~{R},3~{S},5~{Z})-4-methylidene-5-[(~{E})-9-methyl-3-[3-(6-methyl-6-oxidanyl-heptyl)phenyl]-9-oxidanyl-dec-2-enylidene]cyclohexane-1,3-diol
JVF
JVF
Name:~{N}-[2-(diethylamino)ethyl]-2-sulfanyl-benzamide
Formula:C13 H20 N2 O S
SMILES:CCN(CC)CCNC(=O)c1ccccc1S
InChi:InChI=1S/C13H20N2OS/c1-3-15(4-2)10-9-14-13(16)11-7-5-6-8-12(11)17/h5-8,17H,3-4,9-10H2,1-2H3,(H,14,16)
Definition date:2021-12-23
Last modified:2022-11-18
Release date:2022-11-23
Identifier:~{N}-[2-(diethylamino)ethyl]-2-sulfanyl-benzamide
JY6
JY6
Name:(3~{Z})-3-(3-oxidanylidene-1~{H}-indol-2-ylidene)-1~{H}-indol-2-one
Formula:C16 H10 N2 O2
SMILES:O=C1Nc2ccccc2C1=C3Nc4ccccc4C3=O
InChi:InChI=1S/C16H10N2O2/c19-15-10-6-2-4-8-12(10)17-14(15)13-9-5-1-3-7-11(9)18-16(13)20/h1-8,17H,(H,18,20)/b14-13-
Synonyms:indirubin
Definition date:2022-05-16
Last modified:2022-11-18
Release date:2022-11-23
Identifier:(3~{Z})-3-(3-oxidanylidene-1~{H}-indol-2-ylidene)-1~{H}-indol-2-one
UB6
UB6
Name:(5P)-5-[4-methyl-6-(2-methylpropyl)pyridin-3-yl]-4-oxo-N-[(1R,2S)-2-propanamidocyclopentyl]-4,5-dihydro-3H-1-thia-3,5,8-triazaacenaphthylene-2-carboxamide
Formula:C27 H32 N6 O3 S
SMILES:CCC(=O)NC1CCCC1NC(=O)c1sc2nccc3c2c1NC(=O)N3c1cnc(CC(C)C)cc1C
InChi:InChI=1S/C27H32N6O3S/c1-5-21(34)30-17-7-6-8-18(17)31-25(35)24-23-22-19(9-10-28-26(22)37-24)33(27(36)32-23)20-13-29-16(11-14(2)3)12-15(20)4/h9-10,12-14,17-18H,5-8,11H2,1-4H3,(H,30,34)(H,31,35)(H,32,36)/t17-,18+/m0/s1
Definition date:2022-08-16
Last modified:2022-11-11
Release date:2022-11-16
Identifier:(5P)-5-[4-methyl-6-(2-methylpropyl)pyridin-3-yl]-4-oxo-N-[(1R,2S)-2-propanamidocyclopentyl]-4,5-dihydro-3H-1-thia-3,5,8-triazaacenaphthylene-2-carboxamide
VZN
VZN
Name:{6-[(3-hydroxy-2-methylphenoxy)methyl]pyridin-2-yl}methyl nitrate
Formula:C14 H14 N2 O5
SMILES:Oc1cccc(OCc2cccc(CO[N+]([O-])=O)n2)c1C
InChi:InChI=1S/C14H14N2O5/c1-10-13(17)6-3-7-14(10)20-8-11-4-2-5-12(15-11)9-21-16(18)19/h2-7,17H,8-9H2,1H3
Definition date:2022-09-24
Last modified:2022-11-11
Release date:2022-11-16
Identifier:{6-[(3-hydroxy-2-methylphenoxy)methyl]pyridin-2-yl}methyl nitrate
K4C
K4C
Name:ethyl 5-propyl-7-pyridin-4-yl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
Formula:C16 H17 N5 O2
SMILES:CCCc1nc2ncnn2c(c3ccncc3)c1C(=O)OCC
InChi:InChI=1S/C16H17N5O2/c1-3-5-12-13(15(22)23-4-2)14(11-6-8-17-9-7-11)21-16(20-12)18-10-19-21/h6-10H,3-5H2,1-2H3
Definition date:2022-05-19
Last modified:2022-11-11
Release date:2022-11-16
Identifier:ethyl 5-propyl-7-pyridin-4-yl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
K4O
K4O
Name:~{N}-[(2-fluorophenyl)methyl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
Formula:C13 H12 F N5
SMILES:Cc1cc(NCc2ccccc2F)n3ncnc3n1
InChi:InChI=1S/C13H12FN5/c1-9-6-12(19-13(18-9)16-8-17-19)15-7-10-4-2-3-5-11(10)14/h2-6,8,15H,7H2,1H3
Definition date:2022-05-19
Last modified:2022-11-11
Release date:2022-11-16
Identifier:~{N}-[(2-fluorophenyl)methyl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
PW0
PW0
Name:(~{Z})-2-[[2-methyl-3-oxidanyl-5-(phosphonooxymethyl)pyridin-4-yl]methylamino]pent-2-enedioic acid
Formula:C13 H17 N2 O9 P
SMILES:Cc1ncc(CO[P](O)(O)=O)c(CN=C(CCC(O)=O)C(O)=O)c1O
InChi:InChI=1S/C13H17N2O9P/c1-7-12(18)9(8(4-14-7)6-24-25(21,22)23)5-15-10(13(19)20)2-3-11(16)17/h4,18H,2-3,5-6H2,1H3,(H,16,17)(H,19,20)(H2,21,22,23)
Definition date:2022-10-05
Last modified:2022-11-11
Release date:2022-11-16
Identifier:2-[[2-methyl-3-oxidanyl-5-(phosphonooxymethyl)pyridin-4-yl]methylimino]pentanedioic acid
K4X
K4X
Name:2-[2-[[(6~{S})-3-cyano-6-methyl-4-(trifluoromethyl)-5,6,7,8-tetrahydroquinolin-2-yl]sulfanyl]ethanoylamino]ethanoic acid
Formula:C16 H16 F3 N3 O3 S
SMILES:C[CH]1CCc2nc(SCC(=O)NCC(O)=O)c(C#N)c(c2C1)C(F)(F)F
InChi:InChI=1S/C16H16F3N3O3S/c1-8-2-3-11-9(4-8)14(16(17,18)19)10(5-20)15(22-11)26-7-12(23)21-6-13(24)25/h8H,2-4,6-7H2,1H3,(H,21,23)(H,24,25)/t8-/m0/s1
Definition date:2022-05-19
Last modified:2022-11-11
Release date:2022-11-16
Identifier:2-[2-[[(6~{S})-3-cyano-6-methyl-4-(trifluoromethyl)-5,6,7,8-tetrahydroquinolin-2-yl]sulfanyl]ethanoylamino]ethanoic acid
K5I
K5I
Name:2-[3-cyano-6-thiophen-2-yl-4-(trifluoromethyl)pyridin-2-yl]sulfanyl-2-phenyl-ethanoic acid
Formula:C19 H11 F3 N2 O2 S2
SMILES:OC(=O)C(Sc1nc(cc(c1C#N)C(F)(F)F)c2sccc2)c3ccccc3
InChi:InChI=1S/C19H11F3N2O2S2/c20-19(21,22)13-9-14(15-7-4-8-27-15)24-17(12(13)10-23)28-16(18(25)26)11-5-2-1-3-6-11/h1-9,16H,(H,25,26)
Definition date:2022-05-19
Last modified:2022-11-11
Release date:2022-11-16
Identifier:2-[3-cyano-6-thiophen-2-yl-4-(trifluoromethyl)pyridin-2-yl]sulfanyl-2-phenyl-ethanoic acid
K5U
K5U
Name:2-[(2-chlorophenyl)amino]-~{N}-(pyridin-2-ylmethyl)-1,3-thiazole-4-carboxamide
Formula:C16 H13 Cl N4 O S
SMILES:Clc1ccccc1Nc2scc(n2)C(=O)NCc3ccccn3
InChi:InChI=1S/C16H13ClN4OS/c17-12-6-1-2-7-13(12)20-16-21-14(10-23-16)15(22)19-9-11-5-3-4-8-18-11/h1-8,10H,9H2,(H,19,22)(H,20,21)
Definition date:2022-05-19
Last modified:2022-11-11
Release date:2022-11-16
Identifier:2-[(2-chlorophenyl)amino]-~{N}-(pyridin-2-ylmethyl)-1,3-thiazole-4-carboxamide
TZI
TZI
Name:[(1'R)-1'-(4-{[(3R)-1-(3-fluoropropyl)pyrrolidin-3-yl]methoxy}phenyl)-6'-hydroxy-1',4'-dihydro-2'H-spiro[cyclopropane-1,3'-isoquinolin]-2'-yl](phenyl)methanone
Formula:C32 H35 F N2 O3
SMILES:FCCCN1CCC(C1)COc1ccc(cc1)C1c2ccc(O)cc2CC2(CC2)N1C(=O)c1ccccc1
InChi:InChI=1S/C32H35FN2O3/c33-16-4-17-34-18-13-23(21-34)22-38-28-10-7-24(8-11-28)30-29-12-9-27(36)19-26(29)20-32(14-15-32)35(30)31(37)25-5-2-1-3-6-25/h1-3,5-12,19,23,30,36H,4,13-18,20-22H2/t23-,30-/m1/s1
Definition date:2022-07-29
Last modified:2022-11-11
Release date:2022-11-16
Identifier:[(1'R)-1'-(4-{[(3R)-1-(3-fluoropropyl)pyrrolidin-3-yl]methoxy}phenyl)-6'-hydroxy-1',4'-dihydro-2'H-spiro[cyclopropane-1,3'-isoquinolin]-2'-yl](phenyl)methanone
K69
K69
Name:1,3-dimethyl-5-[(6-morpholin-4-ylpyrimidin-4-yl)amino]benzimidazol-2-one
Formula:C17 H20 N6 O2
SMILES:CN1C(=O)N(C)c2cc(Nc3cc(ncn3)N4CCOCC4)ccc12
InChi:InChI=1S/C17H20N6O2/c1-21-13-4-3-12(9-14(13)22(2)17(21)24)20-15-10-16(19-11-18-15)23-5-7-25-8-6-23/h3-4,9-11H,5-8H2,1-2H3,(H,18,19,20)
Definition date:2022-05-19
Last modified:2022-11-11
Release date:2022-11-16
Identifier:1,3-dimethyl-5-[(6-morpholin-4-ylpyrimidin-4-yl)amino]benzimidazol-2-one
NV6
NV6
Name:(2~{S})-2-(aminocarbonylamino)-3-(4-hydroxyphenyl)propanoic acid
Formula:C10 H12 N2 O4
SMILES:NC(=O)N[CH](Cc1ccc(O)cc1)C(O)=O
InChi:InChI=1S/C10H12N2O4/c11-10(16)12-8(9(14)15)5-6-1-3-7(13)4-2-6/h1-4,8,13H,5H2,(H,14,15)(H3,11,12,16)/t8-/m0/s1
Definition date:2022-08-23
Last modified:2022-11-11
Release date:2022-11-16
Identifier:(2~{S})-2-(aminocarbonylamino)-3-(4-hydroxyphenyl)propanoic acid
OCF
OCF
Name:3-[(~{E})-[2-methyl-3-oxidanyl-5-(phosphonooxymethyl)pyridin-4-yl]methylideneamino]oxypropanoic acid
Formula:C11 H15 N2 O8 P
SMILES:Cc1ncc(CO[P](O)(O)=O)c(C=NOCCC(O)=O)c1O
InChi:InChI=1S/C11H15N2O8P/c1-7-11(16)9(5-13-20-3-2-10(14)15)8(4-12-7)6-21-22(17,18)19/h4-5,16H,2-3,6H2,1H3,(H,14,15)(H2,17,18,19)/b13-5+
Synonyms:PYRIDOXAMINE-5'-PHOSPHATE linked to 3-aminooxypropionic acid
Definition date:2022-09-04
Last modified:2022-11-11
Release date:2022-11-16
Identifier:3-[(~{E})-[2-methyl-3-oxidanyl-5-(phosphonooxymethyl)pyridin-4-yl]methylideneamino]oxypropanoic acid
KA9
KA9
Name:1,3-dimethyl-5-[[6-(phenylmethylsulfanyl)pyrimidin-4-yl]amino]benzimidazol-2-one
Formula:C20 H19 N5 O S
SMILES:CN1C(=O)N(C)c2cc(Nc3cc(SCc4ccccc4)ncn3)ccc12
InChi:InChI=1S/C20H19N5OS/c1-24-16-9-8-15(10-17(16)25(2)20(24)26)23-18-11-19(22-13-21-18)27-12-14-6-4-3-5-7-14/h3-11,13H,12H2,1-2H3,(H,21,22,23)
Definition date:2022-05-23
Last modified:2022-11-11
Release date:2022-11-16
Identifier:1,3-dimethyl-5-[[6-(phenylmethylsulfanyl)pyrimidin-4-yl]amino]benzimidazol-2-one
KCB
KCB
Name:(5~{S},7~{R})-5-(4-chlorophenyl)-7-(2,3,4-trimethoxyphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine
Formula:C20 H21 Cl N4 O3
SMILES:COc1ccc([CH]2C[CH](Nc3ncnn23)c4ccc(Cl)cc4)c(OC)c1OC
InChi:InChI=1S/C20H21ClN4O3/c1-26-17-9-8-14(18(27-2)19(17)28-3)16-10-15(12-4-6-13(21)7-5-12)24-20-22-11-23-25(16)20/h4-9,11,15-16H,10H2,1-3H3,(H,22,23,24)/t15-,16+/m0/s1
Definition date:2022-05-23
Last modified:2022-11-11
Release date:2022-11-16
Identifier:(5~{S},7~{R})-5-(4-chlorophenyl)-7-(2,3,4-trimethoxyphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine
TTU
TTU
Name:[(1'R)-1'-(4-{[(3S)-1-ethylpyrrolidin-3-yl]oxy}phenyl)-6'-hydroxy-1',4'-dihydro-2'H-spiro[cyclopropane-1,3'-isoquinolin]-2'-yl](phenyl)methanone
Formula:C30 H32 N2 O3
SMILES:CCN1CCC(C1)Oc1ccc(cc1)C1c2ccc(O)cc2CC2(CC2)N1C(=O)c1ccccc1
InChi:InChI=1S/C30H32N2O3/c1-2-31-17-14-26(20-31)35-25-11-8-21(9-12-25)28-27-13-10-24(33)18-23(27)19-30(15-16-30)32(28)29(34)22-6-4-3-5-7-22/h3-13,18,26,28,33H,2,14-17,19-20H2,1H3/t26-,28+/m0/s1
Definition date:2022-07-28
Last modified:2022-11-11
Release date:2022-11-16
Identifier:[(1'R)-1'-(4-{[(3S)-1-ethylpyrrolidin-3-yl]oxy}phenyl)-6'-hydroxy-1',4'-dihydro-2'H-spiro[cyclopropane-1,3'-isoquinolin]-2'-yl](phenyl)methanone
R1O
R1O
Name:N~2~-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)-D-lysine
Formula:C14 H24 N3 O7 P
SMILES:Oc1c(CNC(CCCCN)C(=O)O)c(cnc1C)COP(=O)(O)O
InChi:InChI=1S/C14H24N3O7P/c1-9-13(18)11(10(6-16-9)8-24-25(21,22)23)7-17-12(14(19)20)4-2-3-5-15/h6,12,17-18H,2-5,7-8,15H2,1H3,(H,19,20)(H2,21,22,23)/t12-/m1/s1
Definition date:2022-06-15
Last modified:2022-11-11
Release date:2022-11-16
Identifier:N~2~-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)-D-lysine
5YG
5YG
Name:~{N}-[(4-methoxyphenyl)methyl]-4-(pyridin-4-ylmethyl)aniline
Formula:C20 H20 N2 O
SMILES:COc1ccc(CNc2ccc(Cc3ccncc3)cc2)cc1
InChi:InChI=1S/C20H20N2O/c1-23-20-8-4-18(5-9-20)15-22-19-6-2-16(3-7-19)14-17-10-12-21-13-11-17/h2-13,22H,14-15H2,1H3
Definition date:2021-07-15
Last modified:2022-11-11
Release date:2022-11-16
Identifier:~{N}-[(4-methoxyphenyl)methyl]-4-(pyridin-4-ylmethyl)aniline
QNR
QNR
Name:3~{H}-pyrrolo[2,3-c]isoquinolin-5-amine
Formula:C11 H9 N3
SMILES:Nc1nc2[nH]ccc2c3ccccc13
InChi:InChI=1S/C11H9N3/c12-10-8-4-2-1-3-7(8)9-5-6-13-11(9)14-10/h1-6H,(H3,12,13,14)
Definition date:2022-11-09
Last modified:2022-11-11
Release date:2022-11-16
Identifier:3~{H}-pyrrolo[2,3-c]isoquinolin-5-amine

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