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N7V
N7V
Name:3-[(1S)-1-(4-nitrophenyl)ethyl]-2-oxo-2,3-dihydro-1,3-benzoxazole-5-sulfonamide
Formula:C15 H13 N3 O6 S
SMILES:c12c(ccc(c1)S(=O)(=O)N)OC(N2C(c3ccc(cc3)[N+]([O-])=O)C)=O
InChi:InChI=1S/C15H13N3O6S/c1-9(10-2-4-11(5-3-10)18(20)21)17-13-8-12(25(16,22)23)6-7-14(13)24-15(17)19/h2-9H,1H3,(H2,16,22,23)/t9-/m0/s1
Definition date:2019-05-06
Last modified:2020-05-01
Release date:2020-05-06
Identifier:3-[(1S)-1-(4-nitrophenyl)ethyl]-2-oxo-2,3-dihydro-1,3-benzoxazole-5-sulfonamide
QX4
QX4
Name:4-hydroxy-6-methyl-2H-1-benzopyran-2-one
Formula:C10 H8 O3
SMILES:C=2C(=O)Oc1ccc(C)cc1C=2O
InChi:InChI=1S/C10H8O3/c1-6-2-3-9-7(4-6)8(11)5-10(12)13-9/h2-5,11H,1H3
Definition date:2020-01-10
Last modified:2020-05-01
Release date:2020-05-06
Identifier:4-hydroxy-6-methyl-2H-1-benzopyran-2-one
N84
N84
Name:4-hydroxy-3-({[(pyridin-4-yl)methyl]carbamoyl}amino)benzene-1-sulfonamide
Formula:C13 H14 N4 O4 S
SMILES:c1cc(cc(c1O)NC(NCc2ccncc2)=O)S(N)(=O)=O
InChi:InChI=1S/C13H14N4O4S/c14-22(20,21)10-1-2-12(18)11(7-10)17-13(19)16-8-9-3-5-15-6-4-9/h1-7,18H,8H2,(H2,14,20,21)(H2,16,17,19)
Definition date:2019-05-06
Last modified:2020-05-01
Release date:2020-05-06
Identifier:4-hydroxy-3-({[(pyridin-4-yl)methyl]carbamoyl}amino)benzene-1-sulfonamide
N8A
N8A
Name:4-hydroxy-3-({[2-(pyridin-2-yl)ethyl]carbamoyl}amino)benzene-1-sulfonamide
Formula:C14 H16 N4 O4 S
SMILES:c1cccnc1CCNC(Nc2cc(ccc2O)S(=O)(=O)N)=O
InChi:InChI=1S/C14H16N4O4S/c15-23(21,22)11-4-5-13(19)12(9-11)18-14(20)17-8-6-10-3-1-2-7-16-10/h1-5,7,9,19H,6,8H2,(H2,15,21,22)(H2,17,18,20)
Definition date:2019-05-06
Last modified:2020-05-01
Release date:2020-05-06
Identifier:4-hydroxy-3-({[2-(pyridin-2-yl)ethyl]carbamoyl}amino)benzene-1-sulfonamide
QYV
QYV
Name:4-[2-(2,4-difluorophenoxy)-5-(methylsulfonyl)phenyl]-N-ethyl-6-methyl-7-oxo-6,7-dihydro-1H-pyrrolo[2,3-c]pyridine-2-carboxamide
Formula:C24 H21 F2 N3 O5 S
SMILES:c1cc(c(cc1S(C)(=O)=O)C3=CN(C)C(c2c3cc(C(=O)NCC)n2)=O)Oc4c(cc(cc4)F)F
InChi:InChI=1S/C24H21F2N3O5S/c1-4-27-23(30)19-11-16-17(12-29(2)24(31)22(16)28-19)15-10-14(35(3,32)33)6-8-20(15)34-21-7-5-13(25)9-18(21)26/h5-12,28H,4H2,1-3H3,(H,27,30)
Definition date:2020-01-15
Last modified:2020-05-01
Release date:2020-05-06
Identifier:4-[2-(2,4-difluorophenoxy)-5-(methylsulfonyl)phenyl]-N-ethyl-6-methyl-7-oxo-6,7-dihydro-1H-pyrrolo[2,3-c]pyridine-2-carboxamide
QYY
QYY
Name:4-[2-(2,6-dimethylphenoxy)-5-(ethylsulfonyl)phenyl]-N-ethyl-6-methyl-7-oxo-6,7-dihydro-1H-pyrrolo[2,3-c]pyridine-2-carboxamide
Formula:C27 H29 N3 O5 S
SMILES:c1c(c(cc(c1)S(CC)(=O)=O)C3=CN(C(c2nc(cc23)C(NCC)=O)=O)C)Oc4c(C)cccc4C
InChi:InChI=1S/C27H29N3O5S/c1-6-28-26(31)22-14-20-21(15-30(5)27(32)24(20)29-22)19-13-18(36(33,34)7-2)11-12-23(19)35-25-16(3)9-8-10-17(25)4/h8-15,29H,6-7H2,1-5H3,(H,28,31)
Definition date:2020-01-15
Last modified:2020-05-01
Release date:2020-05-06
Identifier:4-[2-(2,6-dimethylphenoxy)-5-(ethylsulfonyl)phenyl]-N-ethyl-6-methyl-7-oxo-6,7-dihydro-1H-pyrrolo[2,3-c]pyridine-2-carboxamide
OMJ
OMJ
Name:(3S)-4-{[4-(4-cyano-3-methylphenoxy)phenyl]acetyl}morpholine-3-carboxylic acid
Formula:C21 H20 N2 O5
SMILES:O=C(C1COCCN1C(=O)Cc3ccc(Oc2cc(C)c(cc2)C#N)cc3)O
InChi:InChI=1S/C21H20N2O5/c1-14-10-18(7-4-16(14)12-22)28-17-5-2-15(3-6-17)11-20(24)23-8-9-27-13-19(23)21(25)26/h2-7,10,19H,8-9,11,13H2,1H3,(H,25,26)/t19-/m0/s1
Definition date:2019-06-28
Last modified:2020-05-01
Release date:2020-05-06
Identifier:(3S)-4-{[4-(4-cyano-3-methylphenoxy)phenyl]acetyl}morpholine-3-carboxylic acid
O6Y
O6Y
Name:2-methyl-4-{4-[2-(morpholin-4-yl)-2-oxoethyl]phenoxy}benzonitrile
Formula:C20 H20 N2 O3
SMILES:c2(Oc1cc(C)c(cc1)C#N)ccc(cc2)CC(=O)N3CCOCC3
InChi:InChI=1S/C20H20N2O3/c1-15-12-19(7-4-17(15)14-21)25-18-5-2-16(3-6-18)13-20(23)22-8-10-24-11-9-22/h2-7,12H,8-11,13H2,1H3
Definition date:2019-06-14
Last modified:2020-05-01
Release date:2020-05-06
Identifier:2-methyl-4-{4-[2-(morpholin-4-yl)-2-oxoethyl]phenoxy}benzonitrile
R2Y
R2Y
Name:N-cyclohexyl-D-leucyl-N-[(1-aminoisoquinolin-6-yl)methyl]-4,4-difluoro-L-prolinamide
Formula:C27 H37 F2 N5 O2
SMILES:c1cnc(c2ccc(cc12)CNC(=O)C3CC(CN3C(=O)C(NC4CCCCC4)CC(C)C)(F)F)N
InChi:InChI=1S/C27H37F2N5O2/c1-17(2)12-22(33-20-6-4-3-5-7-20)26(36)34-16-27(28,29)14-23(34)25(35)32-15-18-8-9-21-19(13-18)10-11-31-24(21)30/h8-11,13,17,20,22-23,33H,3-7,12,14-16H2,1-2H3,(H2,30,31)(H,32,35)/t22-,23+/m1/s1
Definition date:2020-01-28
Last modified:2020-05-01
Release date:2020-05-06
Identifier:N-cyclohexyl-D-leucyl-N-[(1-aminoisoquinolin-6-yl)methyl]-4,4-difluoro-L-prolinamide
O6E
O6E
Name:3-[5-[[(3~{R},4~{R})-3-ethyl-4-methyl-5-oxidanylidene-3,4-dihydropyrrol-2-yl]methyl]-2-[[5-[(4-ethyl-3-methyl-5-oxidanylidene-pyrrol-2-yl)methyl]-3-(3-hydroxy-3-oxopropyl)-4-methyl-1~{H}-pyrrol-2-yl]methyl]-4-methyl-1~{H}-pyrrol-3-yl]propanoic acid
Formula:C33 H38 N4 O6
SMILES:CC[CH]1[CH](C)C(=O)NC1=Cc2[nH]c(C=C3N=C(C=C4NC(=O)C(=C4C)C=C)C(=C3CCC(O)=O)C)c(CCC(O)=O)c2C
InChi:InChI=1S/C33H38N4O6/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/h8,13-15,19-20,35H,2,7,9-12H2,1,3-6H3,(H,36,43)(H,37,42)(H,38,39)(H,40,41)/b26-13-,27-14-,28-15-/t19-,20-/m1/s1
Definition date:2020-02-13
Last modified:2020-05-01
Release date:2020-05-06
Identifier:3-[2-[(~{Z})-[5-[(~{Z})-(4-ethenyl-3-methyl-5-oxidanylidene-pyrrol-2-ylidene)methyl]-3-(3-hydroxy-3-oxopropyl)-4-methyl-pyrrol-2-ylidene]methyl]-5-[(~{Z})-[(3~{R},4~{R})-3-ethyl-4-methyl-5-oxidanylidene-pyrrolidin-2-ylidene]methyl]-4-methyl-1~{H}-pyrrol-3-yl]propanoic acid
R3A
R3A
Name:1-carbamimidamido-4-chloro-N-[(2R)-3-methyl-1-(morpholin-4-yl)-1-oxobutan-2-yl]isoquinoline-7-sulfonamide
Formula:C19 H25 Cl N6 O4 S
SMILES:C(=O)(C(NS(c1ccc2c(cnc(NC(=N)N)c2c1)Cl)(=O)=O)C(C)C)N3CCOCC3
InChi:InChI=1S/C19H25ClN6O4S/c1-11(2)16(18(27)26-5-7-30-8-6-26)25-31(28,29)12-3-4-13-14(9-12)17(24-19(21)22)23-10-15(13)20/h3-4,9-11,16,25H,5-8H2,1-2H3,(H4,21,22,23,24)/t16-/m1/s1
Definition date:2020-01-28
Last modified:2020-05-01
Release date:2020-05-06
Identifier:1-carbamimidamido-4-chloro-N-[(2R)-3-methyl-1-(morpholin-4-yl)-1-oxobutan-2-yl]isoquinoline-7-sulfonamide
ONQ
ONQ
Name:~{N}-(2-azanyl-2-oxidanylidene-ethyl)-4-methoxy-benzamide
Formula:C10 H12 N2 O3
SMILES:COc1ccc(cc1)C(=O)NCC(N)=O
InChi:InChI=1S/C10H12N2O3/c1-15-8-4-2-7(3-5-8)10(14)12-6-9(11)13/h2-5H,6H2,1H3,(H2,11,13)(H,12,14)
Definition date:2020-03-23
Last modified:2020-05-01
Release date:2020-05-06
Identifier:~{N}-(2-azanyl-2-oxidanylidene-ethyl)-4-methoxy-benzamide
ONY
ONY
Name:2-[4-(4-cyano-3-methylphenoxy)phenyl]-N-methyl-N-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]acetamide
Formula:C22 H22 N4 O3
SMILES:CN(CCc1noc(n1)C)C(=O)Cc2ccc(cc2)Oc3cc(c(cc3)C#N)C
InChi:InChI=1S/C22H22N4O3/c1-15-12-20(9-6-18(15)14-23)28-19-7-4-17(5-8-19)13-22(27)26(3)11-10-21-24-16(2)29-25-21/h4-9,12H,10-11,13H2,1-3H3
Definition date:2019-07-01
Last modified:2020-05-01
Release date:2020-05-06
Identifier:2-[4-(4-cyano-3-methylphenoxy)phenyl]-N-methyl-N-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]acetamide
O8Y
O8Y
Name:hexanal
Formula:C6 H12 O
SMILES:C(CC=O)CCC
InChi:InChI=1S/C6H12O/c1-2-3-4-5-6-7/h6H,2-5H2,1H3
Definition date:2019-06-18
Last modified:2020-05-01
Release date:2020-05-06
Identifier:hexanal
OAJ
OAJ
Name:(3R)-4-{[4-(4-cyano-3-methylphenoxy)phenyl]acetyl}morpholine-3-carboxylic acid
Formula:C21 H20 N2 O5
SMILES:OC(C1COCCN1C(Cc2ccc(cc2)Oc3cc(C)c(cc3)C#N)=O)=O
InChi:InChI=1S/C21H20N2O5/c1-14-10-18(7-4-16(14)12-22)28-17-5-2-15(3-6-17)11-20(24)23-8-9-27-13-19(23)21(25)26/h2-7,10,19H,8-9,11,13H2,1H3,(H,25,26)/t19-/m1/s1
Definition date:2019-06-19
Last modified:2020-05-01
Release date:2020-05-06
Identifier:(3R)-4-{[4-(4-cyano-3-methylphenoxy)phenyl]acetyl}morpholine-3-carboxylic acid
OAV
OAV
Name:2-[4-(4-cyano-3-methylphenoxy)phenyl]-N-ethyl-N-[2-(1H-pyrazol-1-yl)ethyl]acetamide
Formula:C23 H24 N4 O2
SMILES:c3(cc(Oc2ccc(CC(N(CC)CCn1cccn1)=O)cc2)ccc3C#N)C
InChi:InChI=1S/C23H24N4O2/c1-3-26(13-14-27-12-4-11-25-27)23(28)16-19-5-8-21(9-6-19)29-22-10-7-20(17-24)18(2)15-22/h4-12,15H,3,13-14,16H2,1-2H3
Definition date:2019-06-19
Last modified:2020-05-01
Release date:2020-05-06
Identifier:2-[4-(4-cyano-3-methylphenoxy)phenyl]-N-ethyl-N-[2-(1H-pyrazol-1-yl)ethyl]acetamide
PK8
PK8
Name:9-oxa-7-thia-1-azonia-8$l^{2}-zincabicyclo[4.3.0]nona-1,3,5-triene
Formula:C5 H4 N O S Zn
SMILES:O1[Zn]Sc2cccc[n+]12
InChi:InChI=1S/C5H5NOS.Zn/c7-6-4-2-1-3-5(6)8
Definition date:2020-04-24
Last modified:2020-05-01
Release date:2020-05-06
Identifier:9-oxa-7-thia-1-azonia-8$l^{2}-zincabicyclo[4.3.0]nona-1,3,5-triene
QFY
QFY
Name:{N-(2-{bis[(pyridin-2-yl-kappaN)methyl]amino-kappaN}ethyl)-5-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanamide}iron(3+)
Formula:C24 H32 Fe N6 O2 S
SMILES:C12NC(=O)NC1CSC2CCCCC(NCC[N+]43Cc6[n+]([Fe]3[n+]5c(C4)cccc5)cccc6)=O
InChi:InChI=1S/C24H32N6O2S.Fe/c31-22(10-2-1-9-21-23-20(17-33-21)28-24(32)29-23)27-13-14-30(15-18-7-3-5-11-25-18)16-19-8-4-6-12-26-19
Definition date:2019-10-25
Last modified:2020-05-01
Release date:2020-05-06
Identifier:{N-(2-{bis[(pyridin-2-yl-kappaN)methyl]amino-kappaN}ethyl)-5-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanamide}iron(3+)
QG1
QG1
Name:{5-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]-N-(2-{[(pyridin-2-yl)methyl][(pyridin-2-yl-kappaN)methyl]amino-kappaN}ethyl)pentanamide}iron(2+)
Formula:C24 H32 Fe N6 O2 S
SMILES:C12NC(=O)NC1CSC2CCCCC(NCC[N+]5(Cc3ncccc3)Cc4cccc[n+]4[Fe]5)=O
InChi:InChI=1S/C24H32N6O2S.Fe/c31-22(10-2-1-9-21-23-20(17-33-21)28-24(32)29-23)27-13-14-30(15-18-7-3-5-11-25-18)16-19-8-4-6-12-26-19
Definition date:2019-10-25
Last modified:2020-05-01
Release date:2020-05-06
Identifier:{5-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]-N-(2-{[(pyridin-2-yl)methyl][(pyridin-2-yl-kappaN)methyl]amino-kappaN}ethyl)pentanamide}iron(2+)
QG4
QG4
Name:{N-(2-{bis[(pyridin-2-yl-kappaN)methyl]amino-kappaN}ethyl)-5-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanamide}(triaza-1,2-dien-2-ium-1-ide-kappaN~1~)iron(4+)
Formula:C24 H33 Fe N9 O2 S
SMILES:O=C1NC2C(N1)C(SC2)CCCCC(NCC[N+]43Cc6[n+]([Fe]3([n+]5c(C4)cccc5)N=[N+]=N)cccc6)=O
InChi:InChI=1S/C24H32N6O2S.Fe.HN3/c31-22(10-2-1-9-21-23-20(17-33-21)28-24(32)29-23)27-13-14-30(15-18-7-3-5-11-25-18)16-19-8-4-6-12-26-19
Definition date:2019-10-25
Last modified:2020-05-01
Release date:2020-05-06
Identifier:{N-(2-{bis[(pyridin-2-yl-kappaN)methyl]amino-kappaN}ethyl)-5-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanamide}(triaza-1,2-dien-2-ium-1-ide-kappaN~1~)iron(4+)
QG7
QG7
Name:N-(2-{bis[(pyridin-2-yl)methyl]amino}ethyl)-5-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanamide
Formula:C24 H32 N6 O2 S
SMILES:C12C(NC(=O)N1)CSC2CCCCC(NCCN(Cc3ncccc3)Cc4ccccn4)=O
InChi:InChI=1S/C24H32N6O2S/c31-22(10-2-1-9-21-23-20(17-33-21)28-24(32)29-23)27-13-14-30(15-18-7-3-5-11-25-18)16-19-8-4-6-12-26-19/h3-8,11-12,20-21,23H,1-2,9-10,13-17H2,(H,27,31)(H2,28,29,32)/t20-,21-,23-/m0/s1
Definition date:2019-10-25
Last modified:2020-05-01
Release date:2020-05-06
Identifier:N-(2-{bis[(pyridin-2-yl)methyl]amino}ethyl)-5-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanamide
Q0P
Q0P
Name:(2S)-4-(2-aminophenyl)-2-[(E)-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methylidene)amino]-4-oxobutanoic acid
Formula:C18 H20 N3 O8 P
SMILES:C(/c1c(c(C)ncc1COP(O)(O)=O)O)=NC(CC(c2ccccc2N)=O)C(O)=O
InChi:InChI=1S/C18H20N3O8P/c1-10-17(23)13(11(7-20-10)9-29-30(26,27)28)8-21-15(18(24)25)6-16(22)12-4-2-3-5-14(12)19/h2-5,7-8,15,23H,6,9,19H2,1H3,(H,24,25)(H2,26,27,28)/b21-8+/t15-/m0/s1
Definition date:2019-09-03
Last modified:2020-05-01
Release date:2020-05-06
Identifier:(2S)-4-(2-aminophenyl)-2-[(E)-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methylidene)amino]-4-oxobutanoic acid
QHY
QHY
Name:1-{4-[4-(2-ethoxyphenyl)piperazin-1-yl]-1,3,5-triazin-2-yl}piperidine-4-carboxylic acid
Formula:C21 H28 N6 O3
SMILES:c1cc(c(cc1)N2CCN(CC2)c3ncnc(n3)N4CCC(CC4)C(O)=O)OCC
InChi:InChI=1S/C21H28N6O3/c1-2-30-18-6-4-3-5-17(18)25-11-13-27(14-12-25)21-23-15-22-20(24-21)26-9-7-16(8-10-26)19(28)29/h3-6,15-16H,2,7-14H2,1H3,(H,28,29)
Definition date:2019-11-04
Last modified:2020-05-01
Release date:2020-05-06
Identifier:1-{4-[4-(2-ethoxyphenyl)piperazin-1-yl]-1,3,5-triazin-2-yl}piperidine-4-carboxylic acid
PQH
PQH
Name:2-methyl-5-(trifluoromethyl)-1~{H}-pyrrole-3-carboxylic acid
Formula:C7 H6 F3 N O2
SMILES:Cc1[nH]c(cc1C(O)=O)C(F)(F)F
InChi:InChI=1S/C7H6F3NO2/c1-3-4(6(12)13)2-5(11-3)7(8,9)10/h2,11H,1H3,(H,12,13)
Definition date:2020-04-27
Last modified:2020-05-01
Release date:2020-05-06
Identifier:2-methyl-5-(trifluoromethyl)-1~{H}-pyrrole-3-carboxylic acid
PQK
PQK
Name:1-cyclopropyl-2,5-dimethyl-pyrrole-3-carboxylic acid
Formula:C10 H13 N O2
SMILES:Cc1cc(C(O)=O)c(C)n1C2CC2
InChi:InChI=1S/C10H13NO2/c1-6-5-9(10(12)13)7(2)11(6)8-3-4-8/h5,8H,3-4H2,1-2H3,(H,12,13)
Definition date:2020-04-27
Last modified:2020-05-01
Release date:2020-05-06
Identifier:1-cyclopropyl-2,5-dimethyl-pyrrole-3-carboxylic acid

223166

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