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A1U
A1U
Name:3,5-dimethylpyrazin-2-ol
Formula:C6 H8 N2 O
SMILES:c1c(C)nc(c(n1)O)C
InChi:InChI=1S/C6H8N2O/c1-4-3-7-6(9)5(2)8-4/h3H,1-2H3,(H,7,9)
Definition date:2018-09-13
Last modified:2019-01-11
Release date:2019-01-16
Identifier:3,5-dimethylpyrazin-2-ol
FK4
FK4
Name:S-[2-({N-[(2R)-2-hydroxy-4-{[(R)-hydroxy(oxo)-lambda~5~-phosphanyl]oxy}-3,3-dimethylbutanoyl]-beta-alanyl}amino)ethyl] 1H-pyrrole-2-carbothioate
Formula:C16 H26 N3 O7 P S
SMILES:OP(OCC(C)(C)C(O)C(NCCC(=O)NCCSC(=O)c1cccn1)=O)=O
InChi:InChI=1S/C16H26N3O7PS/c1-16(2,10-26-27(24)25)13(21)14(22)19-7-5-12(20)18-8-9-28-15(23)11-4-3-6-17-11/h3-4,6,13,17,21,27H,5,7-10H2,1-2H3,(H,18,20)(H,19,22)(H,24,25)/t13-/m0/s1
Definition date:2018-04-05
Last modified:2019-01-11
Release date:2019-01-16
Identifier:S-[2-({N-[(2R)-2-hydroxy-4-{[(R)-hydroxy(oxo)-lambda~5~-phosphanyl]oxy}-3,3-dimethylbutanoyl]-beta-alanyl}amino)ethyl] 1H-pyrrole-2-carbothioate
FW5
FW5
Name:(2~{S})-3-methoxypropane-1,2-diol
Formula:C4 H10 O3
SMILES:COC[CH](O)CO
InChi:InChI=1S/C4H10O3/c1-7-3-4(6)2-5/h4-6H,2-3H2,1H3/t4-/m0/s1
Definition date:2018-08-02
Last modified:2019-01-11
Release date:2019-01-16
Identifier:(2~{S})-3-methoxypropane-1,2-diol
JYG
JYG
Name:3-(1-methylcyclopropyl)-2-[(1-methylcyclopropyl)amino]-8-[(6R)-6-methyl-4-oxo-1,4,5,6-tetrahydropyrrolo[3,4-b]pyrrol-2-yl]quinazolin-4(3H)-one
Formula:C23 H25 N5 O2
SMILES:CC1NC(c2c1nc(c2)c3c5c(ccc3)C(N(C(NC4(CC4)C)=N5)C6(CC6)C)=O)=O
InChi:InChI=1S/C23H25N5O2/c1-12-17-15(19(29)24-12)11-16(25-17)13-5-4-6-14-18(13)26-21(27-22(2)7-8-22)28(20(14)30)23(3)9-10-23/h4-6,11-12,25H,7-10H2,1-3H3,(H,24,29)(H,26,27)/t12-/m1/s1
Definition date:2018-10-19
Last modified:2019-01-11
Release date:2019-01-16
Identifier:3-(1-methylcyclopropyl)-2-[(1-methylcyclopropyl)amino]-8-[(6R)-6-methyl-4-oxo-1,4,5,6-tetrahydropyrrolo[3,4-b]pyrrol-2-yl]quinazolin-4(3H)-one
JYJ
JYJ
Name:{4-[1-(3-chlorophenyl)cyclopropane-1-carbonyl]piperazin-1-yl}(thiophen-3-yl)methanone
Formula:C19 H19 Cl N2 O2 S
SMILES:C1C(C1)(C(N2CCN(CC2)C(=O)c3ccsc3)=O)c4cccc(c4)Cl
InChi:InChI=1S/C19H19ClN2O2S/c20-16-3-1-2-15(12-16)19(5-6-19)18(24)22-9-7-21(8-10-22)17(23)14-4-11-25-13-14/h1-4,11-13H,5-10H2
Definition date:2018-10-22
Last modified:2019-01-11
Release date:2019-01-16
Identifier:{4-[1-(3-chlorophenyl)cyclopropane-1-carbonyl]piperazin-1-yl}(thiophen-3-yl)methanone
JYS
JYS
Name:1-[4-(benzenecarbonyl)piperazin-1-yl]-2-(4-bromo-7-fluoro-1H-indol-3-yl)ethane-1,2-dione
Formula:C21 H17 Br F N3 O3
SMILES:c1cc(c2c(c1F)ncc2C(=O)C(N3CCN(CC3)C(=O)c4ccccc4)=O)Br
InChi:InChI=1S/C21H17BrFN3O3/c22-15-6-7-16(23)18-17(15)14(12-24-18)19(27)21(29)26-10-8-25(9-11-26)20(28)13-4-2-1-3-5-13/h1-7,12,24H,8-11H2
Definition date:2018-10-23
Last modified:2019-01-11
Release date:2019-01-16
Identifier:1-[4-(benzenecarbonyl)piperazin-1-yl]-2-(4-bromo-7-fluoro-1H-indol-3-yl)ethane-1,2-dione
JYV
JYV
Name:(2R)-{1-[{7-[2-({[3-(dimethylamino)propyl](methyl)amino}methyl)-1,3-thiazol-4-yl]-4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl}(oxo)acetyl]piperidin-4-yl}(phenyl)acetonitrile
Formula:C33 H39 N7 O3 S
SMILES:C1CC(CCN1C(C(c4c3c(c(c2csc(CN(CCCN(C)C)C)n2)ncc3OC)nc4)=O)=O)C(c5ccccc5)C#N
InChi:InChI=1S/C33H39N7O3S/c1-38(2)13-8-14-39(3)20-28-37-26(21-44-28)30-31-29(27(43-4)19-36-30)25(18-35-31)32(41)33(42)40-15-11-23(12-16-40)24(17-34)22-9-6-5-7-10-22/h5-7,9-10,18-19,21,23-24,35H,8,11-16,20H2,1-4H3/t24-/m0/s1
Definition date:2018-10-23
Last modified:2019-01-11
Release date:2019-01-16
Identifier:(2R)-{1-[{7-[2-({[3-(dimethylamino)propyl](methyl)amino}methyl)-1,3-thiazol-4-yl]-4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl}(oxo)acetyl]piperidin-4-yl}(phenyl)acetonitrile
JYY
JYY
Name:4-{3-[{4-[(R)-cyano(phenyl)methyl]piperidin-1-yl}(oxo)acetyl]-4-methoxy-1H-pyrrolo[2,3-c]pyridin-7-yl}-N-(2-hydroxyethyl)-1,3-thiazole-2-carboxamide
Formula:C29 H28 N6 O5 S
SMILES:C4(CCN(C(C(c3c2c(c(c1csc(C(NCCO)=O)n1)ncc2OC)nc3)=O)=O)CC4)C(c5ccccc5)C#N
InChi:InChI=1S/C29H28N6O5S/c1-40-22-15-33-24(21-16-41-28(34-21)27(38)31-9-12-36)25-23(22)20(14-32-25)26(37)29(39)35-10-7-18(8-11-35)19(13-30)17-5-3-2-4-6-17/h2-6,14-16,18-19,32,36H,7-12H2,1H3,(H,31,38)/t19-/m0/s1
Definition date:2018-10-23
Last modified:2019-01-11
Release date:2019-01-16
Identifier:4-{3-[{4-[(R)-cyano(phenyl)methyl]piperidin-1-yl}(oxo)acetyl]-4-methoxy-1H-pyrrolo[2,3-c]pyridin-7-yl}-N-(2-hydroxyethyl)-1,3-thiazole-2-carboxamide
K4G
K4G
Name:3-oxo-N-[(3S)-2-oxooxolan-3-yl]tetradecanamide
Formula:C18 H31 N O4
SMILES:C(CCCCCCCCC)CC(CC(NC1C(OCC1)=O)=O)=O
InChi:InChI=1S/C18H31NO4/c1-2-3-4-5-6-7-8-9-10-11-15(20)14-17(21)19-16-12-13-23-18(16)22/h16H,2-14H2,1H3,(H,19,21)/t16-/m0/s1
Definition date:2018-10-29
Last modified:2019-01-11
Release date:2019-01-16
Identifier:3-oxo-N-[(3S)-2-oxooxolan-3-yl]tetradecanamide
H3N
H3N
Name:5-(1-methylpyrazol-4-yl)-3-(3-phenoxyphenyl)furo[3,2-b]pyridine
Formula:C23 H17 N3 O2
SMILES:Cn1cc(cn1)c2ccc3occ(c4cccc(Oc5ccccc5)c4)c3n2
InChi:InChI=1S/C23H17N3O2/c1-26-14-17(13-24-26)21-10-11-22-23(25-21)20(15-27-22)16-6-5-9-19(12-16)28-18-7-3-2-4-8-18/h2-15H,1H3
Definition date:2018-11-14
Last modified:2019-01-11
Release date:2019-01-16
Identifier:5-(1-methylpyrazol-4-yl)-3-(3-phenoxyphenyl)furo[3,2-b]pyridine
BKP
BKP
Name:5'-O-[(S)-hydroxy{[(S)-hydroxy{[(R)-hydroxy(phosphonooxy)phosphoryl]oxy}phosphoryl]oxy}phosphoryl]guanosine
Formula:C10 H17 N5 O17 P4
SMILES:P(O)(=O)(OP(O)(OP(O)(O)=O)=O)OP(OCC1OC(C(C1O)O)n2cnc3C(=O)N=C(N)Nc23)(O)=O
InChi:InChI=1S/C10H17N5O17P4/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-6(17)5(16)3(29-9)1-28-34(22,23)31-36(26,27)32-35(24,25)30-33(19,20)21/h2-3,5-6,9,16-17H,1H2,(H,22,23)(H,24,25)(H,26,27)(H2,19,20,21)(H3,11,13,14,18)/t3-,5-,6-,9-/m1/s1
Definition date:2017-08-14
Last modified:2019-01-11
Release date:2019-01-16
Identifier:5'-O-[(S)-hydroxy{[(S)-hydroxy{[(R)-hydroxy(phosphonooxy)phosphoryl]oxy}phosphoryl]oxy}phosphoryl]guanosine
BOY
BOY
Name:[(R)-hydroxy(4-methylphenyl)methyl]phosphonic acid
Formula:C8 H11 O4 P
SMILES:Cc1ccc(cc1)C(P(O)(O)=O)O
InChi:InChI=1S/C8H11O4P/c1-6-2-4-7(5-3-6)8(9)13(10,11)12/h2-5,8-9H,1H3,(H2,10,11,12)/t8-/m1/s1
Definition date:2017-08-21
Last modified:2019-01-11
Release date:2019-01-16
Identifier:[(R)-hydroxy(4-methylphenyl)methyl]phosphonic acid
BWJ
BWJ
Name:{[(3,5-dichlorophenyl)amino]methylene}bis(phosphonic acid)
Formula:C7 H9 Cl2 N O6 P2
SMILES:c1c(Cl)cc(NC(P(O)(O)=O)P(O)(=O)O)cc1Cl
InChi:InChI=1S/C7H9Cl2NO6P2/c8-4-1-5(9)3-6(2-4)10-7(17(11,12)13)18(14,15)16/h1-3,7,10H,(H2,11,12,13)(H2,14,15,16)
Definition date:2017-08-30
Last modified:2019-01-11
Release date:2019-01-16
Identifier:{[(3,5-dichlorophenyl)amino]methylene}bis(phosphonic acid)
TZ0
TZ0
Name:1-[(3S)-3-{4-amino-3-[(3,5-dimethoxyphenyl)ethynyl]-1H-pyrazolo[3,4-d]pyrimidin-1-yl}pyrrolidin-1-yl]prop-2-en-1-one
Formula:C22 H22 N6 O3
SMILES:COc1cc(OC)cc(c1)C#Cc3c2c(ncnc2N)n(n3)C4CN(CC4)C([C@H]=C)=O
InChi:InChI=1S/C22H22N6O3/c1-4-19(29)27-8-7-15(12-27)28-22-20(21(23)24-13-25-22)18(26-28)6-5-14-9-16(30-2)11-17(10-14)31-3/h4,9-11,13,15H,1,7-8,12H2,2-3H3,(H2,23,24,25)/t15-/m0/s1
Definition date:2018-11-06
Last modified:2019-01-11
Release date:2019-01-16
Identifier:1-[(3S)-3-{4-amino-3-[(3,5-dimethoxyphenyl)ethynyl]-1H-pyrazolo[3,4-d]pyrimidin-1-yl}pyrrolidin-1-yl]prop-2-en-1-one
TNQ
TNQ
Name:6-[(carboxymethyl)amino]-7-hydroxy-L-tryptophan
Formula:C13 H15 N3 O5
SMILES:NC(C(=O)O)Cc1cnc2c1ccc(c2O)NCC(=O)O
InChi:InChI=1S/C13H15N3O5/c14-8(13(20)21)3-6-4-16-11-7(6)1-2-9(12(11)19)15-5-10(17)18/h1-2,4,8,15-16,19H,3,5,14H2,(H,17,18)(H,20,21)/t8-/m0/s1
Definition date:2018-08-16
Last modified:2019-01-11
Release date:2019-01-16
Identifier:6-[(carboxymethyl)amino]-7-hydroxy-L-tryptophan
C8A
C8A
Name:{[(4-benzylphenyl)amino]methylene}bis(phosphonic acid)
Formula:C14 H17 N O6 P2
SMILES:c2(Cc1ccccc1)ccc(NC(P(O)(O)=O)P(O)(=O)O)cc2
InChi:InChI=1S/C14H17NO6P2/c16-22(17,18)14(23(19,20)21)15-13-8-6-12(7-9-13)10-11-4-2-1-3-5-11/h1-9,14-15H,10H2,(H2,16,17,18)(H2,19,20,21)
Definition date:2017-09-18
Last modified:2019-01-11
Release date:2019-01-16
Identifier:{[(4-benzylphenyl)amino]methylene}bis(phosphonic acid)
92U
92U
Name:[1,3-diethyl-2,2-bis(oxidanylidene)-2$l^{6},1,3-benzothiadiazol-5-yl]-(1-methyl-5-oxidanyl-pyrazol-4-yl)methanone
Formula:C15 H18 N4 O4 S
SMILES:CCN1c2ccc(cc2N(CC)[S]1(=O)=O)C(=O)c3cnn(C)c3O
InChi:InChI=1S/C15H18N4O4S/c1-4-18-12-7-6-10(8-13(12)19(5-2)24(18,22)23)14(20)11-9-16-17(3)15(11)21/h6-9,21H,4-5H2,1-3H3
Definition date:2017-12-07
Last modified:2019-01-11
Release date:2019-01-16
Identifier:[1,3-diethyl-2,2-bis(oxidanylidene)-2$l^{6},1,3-benzothiadiazol-5-yl]-(1-methyl-5-oxidanyl-pyrazol-4-yl)methanone
92X
92X
Name:1,5-dimethyl-3-(2-methylphenyl)-6-(2-oxidanyl-6-oxidanylidene-cyclohexen-1-yl)carbonyl-quinazoline-2,4-dione
Formula:C24 H22 N2 O5
SMILES:CN1C(=O)N(C(=O)c2c(C)c(ccc12)C(=O)C3=C(O)CCCC3=O)c4ccccc4C
InChi:InChI=1S/C24H22N2O5/c1-13-7-4-5-8-16(13)26-23(30)20-14(2)15(11-12-17(20)25(3)24(26)31)22(29)21-18(27)9-6-10-19(21)28/h4-5,7-8,11-12,27H,6,9-10H2,1-3H3
Definition date:2017-12-07
Last modified:2019-01-11
Release date:2019-01-16
Identifier:1,5-dimethyl-3-(2-methylphenyl)-6-(2-oxidanyl-6-oxidanylidene-cyclohexen-1-yl)carbonyl-quinazoline-2,4-dione
94L
94L
Name:3-(2,6-dimethylphenyl)-1-methyl-6-(2-oxidanyl-6-oxidanylidene-cyclohexen-1-yl)carbonyl-quinazoline-2,4-dione
Formula:C24 H22 N2 O5
SMILES:CN1C(=O)N(C(=O)c2cc(ccc12)C(=O)C3=C(O)CCCC3=O)c4c(C)cccc4C
InChi:InChI=1S/C24H22N2O5/c1-13-6-4-7-14(2)21(13)26-23(30)16-12-15(10-11-17(16)25(3)24(26)31)22(29)20-18(27)8-5-9-19(20)28/h4,6-7,10-12,27H,5,8-9H2,1-3H3
Definition date:2017-12-14
Last modified:2019-01-11
Release date:2019-01-16
Identifier:3-(2,6-dimethylphenyl)-1-methyl-6-(2-oxidanyl-6-oxidanylidene-cyclohexen-1-yl)carbonyl-quinazoline-2,4-dione
95D
95D
Name:2-[(3-{[(5-bromo-1,3-thiazol-2-yl)carbamoyl]sulfamoyl}-1-methyl-1H-indol-7-yl)oxy]acetamide
Formula:C15 H14 Br N5 O5 S2
SMILES:c2c(c1cccc(OCC(N)=O)c1n2C)S(NC(=O)Nc3sc(Br)cn3)(=O)=O
InChi:InChI=1S/C15H14BrN5O5S2/c1-21-6-10(8-3-2-4-9(13(8)21)26-7-12(17)22)28(24,25)20-14(23)19-15-18-5-11(16)27-15/h2-6H,7H2,1H3,(H2,17,22)(H2,18,19,20,23)
Definition date:2017-04-03
Last modified:2019-01-11
Release date:2019-01-16
Identifier:2-[(3-{[(5-bromo-1,3-thiazol-2-yl)carbamoyl]sulfamoyl}-1-methyl-1H-indol-7-yl)oxy]acetamide
96Z
96Z
Name:(2~{S})-2-azanyl-3-(2,6-dihydroazulen-1-yl)propanoic acid
Formula:C13 H15 N O2
SMILES:N[CH](CC1=C2C=CCC=CC2=CC1)C(O)=O
InChi:InChI=1S/C13H15NO2/c14-12(13(15)16)8-10-7-6-9-4-2-1-3-5-11(9)10/h2-6,12H,1,7-8,14H2,(H,15,16)/t12-/m0/s1
Definition date:2017-04-26
Last modified:2019-01-11
Release date:2019-01-16
Identifier:(2~{S})-2-azanyl-3-(2,6-dihydroazulen-1-yl)propanoic acid
97O
97O
Name:6,7,8-trimethoxy-1-(4-methoxyphenyl)-4,5-dihydro-2~{H}-benzo[e]indazole
Formula:C21 H22 N2 O4
SMILES:COc1ccc(cc1)c2[nH]nc3CCc4c(OC)c(OC)c(OC)cc4c23
InChi:InChI=1S/C21H22N2O4/c1-24-13-7-5-12(6-8-13)19-18-15-11-17(25-2)21(27-4)20(26-3)14(15)9-10-16(18)22-23-19/h5-8,11H,9-10H2,1-4H3,(H,22,23)
Definition date:2018-01-26
Last modified:2019-01-11
Release date:2019-01-16
Identifier:6,7,8-trimethoxy-1-(4-methoxyphenyl)-4,5-dihydro-2~{H}-benzo[e]indazole
9C0
9C0
Name:9-(4-~{tert}-butylphenyl)-3,4-dihydropyrido[2,1-c][1,2,4]thiadiazine 2,2-dioxide
Formula:C17 H20 N2 O2 S
SMILES:CC(C)(C)c1ccc(cc1)C2=CC=CN3CC[S](=O)(=O)N=C23
InChi:InChI=1S/C17H20N2O2S/c1-17(2,3)14-8-6-13(7-9-14)15-5-4-10-19-11-12-22(20,21)18-16(15)19/h4-10H,11-12H2,1-3H3
Definition date:2018-03-09
Last modified:2019-01-11
Release date:2019-01-16
Identifier:9-(4-~{tert}-butylphenyl)-3,4-dihydropyrido[2,1-c][1,2,4]thiadiazine 2,2-dioxide
9C3
9C3
Name:9-{4-[(propan-2-yl)oxy]phenyl}-3,4-dihydro-2H-2lambda~6~-pyrido[2,1-c][1,2,4]thiadiazine-2,2-dione
Formula:C16 H18 N2 O3 S
SMILES:c3cc(C1=CC=CN2C1=NS(CC2)(=O)=O)ccc3OC(C)C
InChi:InChI=1S/C16H18N2O3S/c1-12(2)21-14-7-5-13(6-8-14)15-4-3-9-18-10-11-22(19,20)17-16(15)18/h3-9,12H,10-11H2,1-2H3
Definition date:2018-03-09
Last modified:2019-01-11
Release date:2019-01-16
Identifier:9-{4-[(propan-2-yl)oxy]phenyl}-3,4-dihydro-2H-2lambda~6~-pyrido[2,1-c][1,2,4]thiadiazine-2,2-dione
9C6
9C6
Name:9-(4-phenoxyphenyl)-3,4-dihydro-2H-2lambda~6~-pyrido[2,1-c][1,2,4]thiadiazine-2,2-dione
Formula:C19 H16 N2 O3 S
SMILES:N41CCS(=O)(=O)N=C1C(c2ccc(cc2)Oc3ccccc3)=CC=C4
InChi:InChI=1S/C19H16N2O3S/c22-25(23)14-13-21-12-4-7-18(19(21)20-25)15-8-10-17(11-9-15)24-16-5-2-1-3-6-16/h1-12H,13-14H2
Definition date:2018-03-09
Last modified:2019-01-11
Release date:2019-01-16
Identifier:9-(4-phenoxyphenyl)-3,4-dihydro-2H-2lambda~6~-pyrido[2,1-c][1,2,4]thiadiazine-2,2-dione

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