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J9E
J9E
Name:4,6-difluoro-N-(spiro[5.5]undecan-3-yl)-1H-indole-2-carboxamide
Formula:C20 H24 F2 N2 O
SMILES:C(=O)(NC2CCC1(CCCCC1)CC2)c4cc3c(cc(cc3n4)F)F
InChi:InChI=1S/C20H24F2N2O/c21-13-10-16(22)15-12-18(24-17(15)11-13)19(25)23-14-4-8-20(9-5-14)6-2-1-3-7-20/h10-12,14,24H,1-9H2,(H,23,25)
Definition date:2018-12-05
Last modified:2018-12-21
Release date:2018-12-26
Identifier:4,6-difluoro-N-(spiro[5.5]undecan-3-yl)-1H-indole-2-carboxamide
AEA
AEA
Name:(2-AMINO-2-CARBAMOYL-ETHYLSULFANYL)-ACETIC ACID
Formula:C5 H10 N2 O3 S
SMILES:NC(CSCC(=O)O)C(N)=O
InChi:InChI=1S/C5H10N2O3S/c6-3(5(7)10)1-11-2-4(8)9/h3H,1-2,6H2,(H2,7,10)(H,8,9)/t3-/m1/s1
Definition date:1999-08-25
Last modified:2018-12-18
Identifier:{[(2S)-2,3-diamino-3-oxopropyl]sulfanyl}acetic acid
HJG
HJG
Name:2-{3-[1-(4-chlorophenyl)cyclopropyl][1,2,4]triazolo[4,3-a]pyridin-8-yl}propan-2-ol
Formula:C18 H18 Cl N3 O
SMILES:c4cc(C3(c2n1cccc(C(C)(C)O)c1nn2)CC3)ccc4Cl
InChi:InChI=1S/C18H18ClN3O/c1-17(2,23)14-4-3-11-22-15(14)20-21-16(22)18(9-10-18)12-5-7-13(19)8-6-12/h3-8,11,23H,9-10H2,1-2H3
Definition date:2018-07-05
Last modified:2018-12-14
Release date:2018-12-19
Identifier:2-{3-[1-(4-chlorophenyl)cyclopropyl][1,2,4]triazolo[4,3-a]pyridin-8-yl}propan-2-ol
G5J
G5J
Name:5'-O-[(S)-hydroxy{[(R)-hydroxy{[(S)-hydroxy(methoxy)phosphoryl]oxy}phosphoryl]oxy}phosphoryl]guanosine
Formula:C11 H18 N5 O14 P3
SMILES:C3(=NC(c2c(n(C1OC(C(O)C1O)COP(O)(=O)OP(O)(=O)OP(=O)(O)OC)cn2)N3)=O)N
InChi:InChI=1S/C11H18N5O14P3/c1-26-31(20,21)29-33(24,25)30-32(22,23)27-2-4-6(17)7(18)10(28-4)16-3-13-5-8(16)14-11(12)15-9(5)19/h3-4,6-7,10,17-18H,2H2,1H3,(H,20,21)(H,22,23)(H,24,25)(H3,12,14,15,19)/t4-,6-,7-,10-/m1/s1
Definition date:2018-05-07
Last modified:2018-12-14
Release date:2018-12-19
Identifier:5'-O-[(S)-hydroxy{[(R)-hydroxy{[(S)-hydroxy(methoxy)phosphoryl]oxy}phosphoryl]oxy}phosphoryl]guanosine
9UL
9UL
Name:(3~{Z})-3-(1-methylpyrrolidin-2-ylidene)indole
Formula:C13 H14 N2
SMILES:CN1CCCC1=C2C=Nc3ccccc23
InChi:InChI=1S/C13H14N2/c1-15-8-4-7-13(15)11-9-14-12-6-3-2-5-10(11)12/h2-3,5-6,9H,4,7-8H2,1H3/b13-11+
Definition date:2018-08-06
Last modified:2018-12-14
Release date:2018-12-19
Identifier:(3~{Z})-3-(1-methylpyrrolidin-2-ylidene)indole
A8O
A8O
Name:4-{3-[(4-hydroxypiperidin-1-yl)acetyl]-2,5-dimethyl-1H-pyrrol-1-yl}benzonitrile
Formula:C20 H23 N3 O2
SMILES:C(N1CCC(CC1)O)C(c2cc(C)n(c2C)c3ccc(C#N)cc3)=O
InChi:InChI=1S/C20H23N3O2/c1-14-11-19(20(25)13-22-9-7-18(24)8-10-22)15(2)23(14)17-5-3-16(12-21)4-6-17/h3-6,11,18,24H,7-10,13H2,1-2H3
Definition date:2018-10-19
Last modified:2018-12-14
Release date:2018-12-19
Identifier:4-{3-[(4-hydroxypiperidin-1-yl)acetyl]-2,5-dimethyl-1H-pyrrol-1-yl}benzonitrile
CGM
CGM
Name:(4R,5S,6S,7R,9R,11E,13E,15S,16R)-16-ethyl-4-hydroxy-5,9,13,15-tetramethyl-2,10-dioxo-7-(2-oxoethyl)-1-oxacyclohexadeca-11,13-dien-6-yl 3,6-dideoxy-3-(dimethylamino)-beta-D-glucopyranoside
Formula:C31 H51 N O9
SMILES:C1C(=O)OC(CC)C(C=C(C=CC(=O)C(C)CC(CC=O)C(C(C1O)C)OC2OC(C)C(C(C2O)N(C)C)O)C)C
InChi:InChI=1S/C31H51NO9/c1-9-25-19(4)14-17(2)10-11-23(34)18(3)15-22(12-13-33)30(20(5)24(35)16-26(36)40-25)41-31-29(38)27(32(7)8)28(37)21(6)39-31/h10-11,13-14,18-22,24-25,27-31,35,37-38H,9,12,15-16H2,1-8H3/b11-10+,17-14+/t18-,19+,20+,21-,22+,24-,25-,27+,28-,29-,30-,31+/m1/s1
Definition date:2017-09-22
Last modified:2018-12-14
Release date:2018-12-19
Identifier:(4R,5S,6S,7R,9R,11E,13E,15S,16R)-16-ethyl-4-hydroxy-5,9,13,15-tetramethyl-2,10-dioxo-7-(2-oxoethyl)-1-oxacyclohexadeca-11,13-dien-6-yl 3,6-dideoxy-3-(dimethylamino)-beta-D-glucopyranoside
F97
F97
Name:N-{2-(3,3-difluoropyrrolidin-1-yl)-6-[(3R)-pyrrolidin-3-yl]pyrimidin-4-yl}-1-(propan-2-yl)-1H-pyrazolo[4,3-c]pyridin-6-amine
Formula:C21 H26 F2 N8
SMILES:c21cc(ncc1cnn2C(C)C)Nc4cc(nc(N3CCC(C3)(F)F)n4)C5CCNC5
InChi:InChI=1S/C21H26F2N8/c1-13(2)31-17-8-18(25-10-15(17)11-26-31)28-19-7-16(14-3-5-24-9-14)27-20(29-19)30-6-4-21(22,23)12-30/h7-8,10-11,13-14,24H,3-6,9,12H2,1-2H3,(H,25,27,28,29)/t14-/m1/s1
Definition date:2018-03-16
Last modified:2018-12-14
Release date:2018-12-19
Identifier:N-{2-(3,3-difluoropyrrolidin-1-yl)-6-[(3R)-pyrrolidin-3-yl]pyrimidin-4-yl}-1-(propan-2-yl)-1H-pyrazolo[4,3-c]pyridin-6-amine
30I
30I
Name:3-azanyl-5-(azepan-1-yl)-N-carbamimidoyl-6-(2-methoxypyrimidin-5-yl)pyrazine-2-carboxamide
Formula:C17 H23 N9 O2
SMILES:COc1ncc(cn1)c2nc(c(N)nc2N3CCCCCC3)C(=O)NC(N)=N
InChi:InChI=1S/C17H23N9O2/c1-28-17-21-8-10(9-22-17)11-14(26-6-4-2-3-5-7-26)24-13(18)12(23-11)15(27)25-16(19)20/h8-9H,2-7H2,1H3,(H2,18,24)(H4,19,20,25,27)
Definition date:2018-02-16
Last modified:2018-12-14
Release date:2018-12-19
Identifier:3-azanyl-5-(azepan-1-yl)-~{N}-carbamimidoyl-6-(2-methoxypyrimidin-5-yl)pyrazine-2-carboxamide
EJ2
EJ2
Name:NI-FE REDUCED ACTIVE CENTER
Formula:C3 H Fe N2 Ni O
SMILES:[Ni][H+][Fe](C#N)(C#N)C#[O+]
InChi:InChI=1S/2CN.CO.Fe.Ni/c3*1-2
Definition date:2018-03-23
Last modified:2018-12-14
Release date:2018-12-19
Identifier:(dicyano(oxidaniumylidynemethyl)ferrio)-nickelio-hydrogen(1+)
32I
32I
Name:3-azanyl-5-(azepan-1-yl)-N-carbamimidoyl-6-(2,4-dimethoxypyrimidin-5-yl)pyrazine-2-carboxamide
Formula:C18 H25 N9 O3
SMILES:COc1ncc(c(OC)n1)c2nc(c(N)nc2N3CCCCCC3)C(=O)NC(N)=N
InChi:InChI=1S/C18H25N9O3/c1-29-16-10(9-22-18(26-16)30-2)11-14(27-7-5-3-4-6-8-27)24-13(19)12(23-11)15(28)25-17(20)21/h9H,3-8H2,1-2H3,(H2,19,24)(H4,20,21,25,28)
Definition date:2018-02-16
Last modified:2018-12-14
Release date:2018-12-19
Identifier:3-azanyl-5-(azepan-1-yl)-~{N}-carbamimidoyl-6-(2,4-dimethoxypyrimidin-5-yl)pyrazine-2-carboxamide
ELQ
ELQ
Name:[3,4-bis(fluoranyl)phenyl]-(4-methylpiperazin-1-yl)methanone
Formula:C12 H14 F2 N2 O
SMILES:CN1CCN(CC1)C(=O)c2ccc(F)c(F)c2
InChi:InChI=1S/C12H14F2N2O/c1-15-4-6-16(7-5-15)12(17)9-2-3-10(13)11(14)8-9/h2-3,8H,4-7H2,1H3
Definition date:2018-03-27
Last modified:2018-12-14
Release date:2018-12-19
Identifier:[3,4-bis(fluoranyl)phenyl]-(4-methylpiperazin-1-yl)methanone
GOY
GOY
Name:di(piperidin-1-yl)methanone
Formula:C11 H20 N2 O
SMILES:O=C(N1CCCCC1)N2CCCCC2
InChi:InChI=1S/C11H20N2O/c14-11(12-7-3-1-4-8-12)13-9-5-2-6-10-13/h1-10H2
Definition date:2018-05-31
Last modified:2018-12-14
Release date:2018-12-19
Identifier:di(piperidin-1-yl)methanone
27I
27I
Name:3-azanyl-5-(azepan-1-yl)-N-carbamimidoyl-6-(1-methylpyrazol-4-yl)pyrazine-2-carboxamide
Formula:C16 H23 N9 O
SMILES:Cn1cc(cn1)c2nc(c(N)nc2N3CCCCCC3)C(=O)NC(N)=N
InChi:InChI=1S/C16H23N9O/c1-24-9-10(8-20-24)11-14(25-6-4-2-3-5-7-25)22-13(17)12(21-11)15(26)23-16(18)19/h8-9H,2-7H2,1H3,(H2,17,22)(H4,18,19,23,26)
Definition date:2018-02-15
Last modified:2018-12-14
Release date:2018-12-19
Identifier:3-azanyl-5-(azepan-1-yl)-~{N}-carbamimidoyl-6-(1-methylpyrazol-4-yl)pyrazine-2-carboxamide
KHM
KHM
Name:(1R,2S)-2-[(7-hydroxy-5-phenylpyrazolo[1,5-a]pyrimidine-3-carbonyl)amino]cyclohexane-1-carboxylic acid
Formula:C20 H20 N4 O4
SMILES:c1ccccc1c4cc(O)n2c(c(cn2)C(NC3CCCCC3C(O)=O)=O)n4
InChi:InChI=1S/C20H20N4O4/c25-17-10-16(12-6-2-1-3-7-12)22-18-14(11-21-24(17)18)19(26)23-15-9-5-4-8-13(15)20(27)28/h1-3,6-7,10-11,13,15,25H,4-5,8-9H2,(H,23,26)(H,27,28)/t13-,15+/m1/s1
Definition date:2018-12-07
Last modified:2018-12-14
Release date:2018-12-19
Identifier:(1R,2S)-2-[(7-hydroxy-5-phenylpyrazolo[1,5-a]pyrimidine-3-carbonyl)amino]cyclohexane-1-carboxylic acid
28I
28I
Name:3-azanyl-5-(azepan-1-yl)-N-carbamimidoyl-6-(furan-3-yl)pyrazine-2-carboxamide
Formula:C16 H21 N7 O2
SMILES:NC(=N)NC(=O)c1nc(c2cocc2)c(nc1N)N3CCCCCC3
InChi:InChI=1S/C16H21N7O2/c17-13-12(15(24)22-16(18)19)20-11(10-5-8-25-9-10)14(21-13)23-6-3-1-2-4-7-23/h5,8-9H,1-4,6-7H2,(H2,17,21)(H4,18,19,22,24)
Definition date:2018-02-15
Last modified:2018-12-14
Release date:2018-12-19
Identifier:3-azanyl-5-(azepan-1-yl)-~{N}-carbamimidoyl-6-(furan-3-yl)pyrazine-2-carboxamide
GQA
GQA
Name:1-methyl-3-oxidanyl-pyridine-2-thione
Formula:C6 H7 N O S
SMILES:CN1C=CC=C(O)C1=S
InChi:InChI=1S/C6H7NOS/c1-7-4-2-3-5(8)6(7)9/h2-4,8H,1H3
Definition date:2018-05-31
Last modified:2018-12-14
Release date:2018-12-19
Identifier:1-methyl-3-oxidanyl-pyridine-2-thione
GQJ
GQJ
Name:methyl (2~{S},4~{R})-1-(furan-2-ylcarbonyl)-4-oxidanyl-pyrrolidine-2-carboxylate
Formula:C11 H13 N O5
SMILES:COC(=O)[CH]1C[CH](O)CN1C(=O)c2occc2
InChi:InChI=1S/C11H13NO5/c1-16-11(15)8-5-7(13)6-12(8)10(14)9-3-2-4-17-9/h2-4,7-8,13H,5-6H2,1H3/t7-,8+/m1/s1
Definition date:2018-05-31
Last modified:2018-12-14
Release date:2018-12-19
Identifier:methyl (2~{S},4~{R})-1-(furan-2-ylcarbonyl)-4-oxidanyl-pyrrolidine-2-carboxylate
GQM
GQM
Name:5-methoxy-2-(1~{H}-pyrazol-3-yl)phenol
Formula:C10 H10 N2 O2
SMILES:COc1ccc(c(O)c1)c2cc[nH]n2
InChi:InChI=1S/C10H10N2O2/c1-14-7-2-3-8(10(13)6-7)9-4-5-11-12-9/h2-6,13H,1H3,(H,11,12)
Definition date:2018-05-31
Last modified:2018-12-14
Release date:2018-12-19
Identifier:5-methoxy-2-(1~{H}-pyrazol-3-yl)phenol
GQV
GQV
Name:1-methyl-3-oxidanyl-pyridin-2-one
Formula:C6 H7 N O2
SMILES:CN1C=CC=C(O)C1=O
InChi:InChI=1S/C6H7NO2/c1-7-4-2-3-5(8)6(7)9/h2-4,8H,1H3
Definition date:2018-05-31
Last modified:2018-12-14
Release date:2018-12-19
Identifier:1-methyl-3-oxidanyl-pyridin-2-one
H28
H28
Name:(3~{S},3'~{R},3'~{a}~{S},6'~{a}~{R})-6-chloranyl-3'-(3-chloranyl-2-fluoranyl-phenyl)-1'-(cyclopropylmethyl)spiro[1~{H}-indole-3,2'-3~{a},6~{a}-dihydro-3~{H}-pyrrolo[3,4-b]pyrrole]-2,4'-dione
Formula:C23 H18 Cl2 F N3 O2
SMILES:Fc1c(Cl)cccc1[CH]2[CH]3[CH](C=NC3=O)N(CC4CC4)[C]25C(=O)Nc6cc(Cl)ccc56
InChi:InChI=1S/C23H18Cl2FN3O2/c24-12-6-7-14-16(8-12)28-22(31)23(14)19(13-2-1-3-15(25)20(13)26)18-17(9-27-21(18)30)29(23)10-11-4-5-11/h1-3,6-9,11,17-19H,4-5,10H2,(H,28,31)/t17-,18+,19-,23+/m0/s1
Definition date:2018-11-07
Last modified:2018-12-14
Release date:2018-12-19
Identifier:(3~{S},3'~{R},3'~{a}~{S},6'~{a}~{R})-6-chloranyl-3'-(3-chloranyl-2-fluoranyl-phenyl)-1'-(cyclopropylmethyl)spiro[1~{H}-indole-3,2'-3~{a},6~{a}-dihydro-3~{H}-pyrrolo[3,4-b]pyrrole]-2,4'-dione
94I
94I
Name:3-azanyl-5-(azepan-1-yl)-N-carbamimidoyl-6-pyrimidin-5-yl-pyrazine-2-carboxamide
Formula:C16 H21 N9 O
SMILES:NC(=N)NC(=O)c1nc(c2cncnc2)c(nc1N)N3CCCCCC3
InChi:InChI=1S/C16H21N9O/c17-13-12(15(26)24-16(18)19)22-11(10-7-20-9-21-8-10)14(23-13)25-5-3-1-2-4-6-25/h7-9H,1-6H2,(H2,17,23)(H4,18,19,24,26)
Definition date:2018-02-16
Last modified:2018-12-14
Release date:2018-12-19
Identifier:3-azanyl-5-(azepan-1-yl)-~{N}-carbamimidoyl-6-pyrimidin-5-yl-pyrazine-2-carboxamide
CVT
CVT
Name:3,4,5-trimethoxy-~{N}-[(~{E})-naphthalen-1-ylmethylideneamino]benzamide
Formula:C21 H20 N2 O4
SMILES:COc1cc(cc(OC)c1OC)C(=O)NN=Cc2cccc3ccccc23
InChi:InChI=1S/C21H20N2O4/c1-25-18-11-16(12-19(26-2)20(18)27-3)21(24)23-22-13-15-9-6-8-14-7-4-5-10-17(14)15/h4-13H,1-3H3,(H,23,24)/b22-13+
Definition date:2017-12-08
Last modified:2018-12-14
Release date:2018-12-19
Identifier:3,4,5-trimethoxy-~{N}-[(~{E})-naphthalen-1-ylmethylideneamino]benzamide
CVW
CVW
Name:2-(5-methyl-1~{H}-indol-3-yl)ethanamine
Formula:C11 H14 N2
SMILES:Cc1ccc2[nH]cc(CCN)c2c1
InChi:InChI=1S/C11H14N2/c1-8-2-3-11-10(6-8)9(4-5-12)7-13-11/h2-3,6-7,13H,4-5,12H2,1H3
Definition date:2017-12-08
Last modified:2018-12-14
Release date:2018-12-19
Identifier:2-(5-methyl-1~{H}-indol-3-yl)ethanamine
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:2018-12-14
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

224004

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