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VM4
VM4
Name:6-{[(1R)-1-(3-hydroxyphenyl)ethyl]sulfanyl}-1-methyl-5-phenyl-1,5-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one
Formula:C20 H18 N4 O2 S
SMILES:O=C2N(c1ccccc1)C(=Nc3c2cnn3C)SC(C)c4cc(ccc4)O
InChi:InChI=1S/C20H18N4O2S/c1-13(14-7-6-10-16(25)11-14)27-20-22-18-17(12-21-23(18)2)19(26)24(20)15-8-4-3-5-9-15/h3-13,25H,1-2H3/t13-/m1/s1
Definition date:2020-08-27
Last modified:2020-12-25
Release date:2020-12-30
Identifier:6-{[(1R)-1-(3-hydroxyphenyl)ethyl]sulfanyl}-1-methyl-5-phenyl-1,5-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one
VMA
VMA
Name:1-methyl-5-phenyl-6-{[(1R)-1-(pyridin-2-yl)ethyl]sulfanyl}-1,5-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one
Formula:C19 H17 N5 O S
SMILES:c12c(cnn1C)C(=O)N(C(=N2)SC(C)c3ccccn3)c4ccccc4
InChi:InChI=1S/C19H17N5OS/c1-13(16-10-6-7-11-20-16)26-19-22-17-15(12-21-23(17)2)18(25)24(19)14-8-4-3-5-9-14/h3-13H,1-2H3/t13-/m1/s1
Definition date:2020-08-27
Last modified:2020-12-25
Release date:2020-12-30
Identifier:1-methyl-5-phenyl-6-{[(1R)-1-(pyridin-2-yl)ethyl]sulfanyl}-1,5-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one
R4Q
R4Q
Name:(3~{R})-1-[(2~{R})-2-[4-(2-chloranyl-4-fluoranyl-phenyl)-2-oxidanylidene-chromen-7-yl]oxypropanoyl]piperidine-3-carboxylic acid
Formula:C24 H21 Cl F N O6
SMILES:C[CH](Oc1ccc2c(OC(=O)C=C2c3ccc(F)cc3Cl)c1)C(=O)N4CCC[CH](C4)C(O)=O
InChi:InChI=1S/C24H21ClFNO6/c1-13(23(29)27-8-2-3-14(12-27)24(30)31)32-16-5-7-18-19(11-22(28)33-21(18)10-16)17-6-4-15(26)9-20(17)25/h4-7,9-11,13-14H,2-3,8,12H2,1H3,(H,30,31)/t13-,14-/m1/s1
Definition date:2020-09-01
Last modified:2020-12-25
Release date:2020-12-30
Identifier:(3~{R})-1-[(2~{R})-2-[4-(2-chloranyl-4-fluoranyl-phenyl)-2-oxidanylidene-chromen-7-yl]oxypropanoyl]piperidine-3-carboxylic acid
VMG
VMG
Name:5-{4-[(Z)-2-hydroxyethenyl]phenyl}-1-methyl-6-{[(1R)-1-phenylethyl]sulfanyl}-1,5-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one
Formula:C22 H22 N4 O2 S
SMILES:O=C2c1cnn(c1N=C(N2c3ccc(CCO)cc3)SC(C)c4ccccc4)C
InChi:InChI=1S/C22H22N4O2S/c1-15(17-6-4-3-5-7-17)29-22-24-20-19(14-23-25(20)2)21(28)26(22)18-10-8-16(9-11-18)12-13-27/h3-11,14-15,27H,12-13H2,1-2H3/t15-/m1/s1
Definition date:2020-08-27
Last modified:2020-12-25
Release date:2020-12-30
Identifier:5-[4-(2-hydroxyethyl)phenyl]-1-methyl-6-{[(1R)-1-phenylethyl]sulfanyl}-1,5-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one
VMJ
VMJ
Name:5-[4-(hydroxymethyl)phenyl]-1-methyl-6-{[(1R)-1-phenylethyl]sulfanyl}-1,5-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one
Formula:C21 H20 N4 O2 S
SMILES:O=C2N(c1ccc(cc1)CO)C(=Nc3c2cnn3C)SC(C)c4ccccc4
InChi:InChI=1S/C21H20N4O2S/c1-14(16-6-4-3-5-7-16)28-21-23-19-18(12-22-24(19)2)20(27)25(21)17-10-8-15(13-26)9-11-17/h3-12,14,26H,13H2,1-2H3/t14-/m1/s1
Definition date:2020-08-27
Last modified:2020-12-25
Release date:2020-12-30
Identifier:5-[4-(hydroxymethyl)phenyl]-1-methyl-6-{[(1R)-1-phenylethyl]sulfanyl}-1,5-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one
NWK
NWK
Name:2-[[3,4-bis(chloranyl)-5-methyl-1~{H}-pyrrol-2-yl]carbonylamino]-4-(2-morpholin-4-ylethoxy)-1,3-benzothiazole-6-carboxylic acid
Formula:C20 H20 Cl2 N4 O5 S
SMILES:Cc1[nH]c(C(=O)Nc2sc3cc(cc(OCCN4CCOCC4)c3n2)C(O)=O)c(Cl)c1Cl
InChi:InChI=1S/C20H20Cl2N4O5S/c1-10-14(21)15(22)17(23-10)18(27)25-20-24-16-12(8-11(19(28)29)9-13(16)32-20)31-7-4-26-2-5-30-6-3-26/h8-9,23H,2-7H2,1H3,(H,28,29)(H,24,25,27)
Definition date:2020-01-02
Last modified:2020-12-25
Release date:2020-12-30
Identifier:2-[[3,4-bis(chloranyl)-5-methyl-1~{H}-pyrrol-2-yl]carbonylamino]-4-(2-morpholin-4-ylethoxy)-1,3-benzothiazole-6-carboxylic acid
QT7
QT7
Name:2-chloro-N-(2,2-dimethylpropyl)-N-[(3R)-1,1-dioxo-1lambda~6~-thiolan-3-yl]acetamide
Formula:C11 H20 Cl N O3 S
SMILES:N(CC(C)(C)C)(C1CCS(C1)(=O)=O)C(CCl)=O
InChi:InChI=1S/C11H20ClNO3S/c1-11(2,3)8-13(10(14)6-12)9-4-5-17(15,16)7-9/h9H,4-8H2,1-3H3/t9-/m1/s1
Definition date:2019-12-18
Last modified:2020-12-25
Release date:2020-12-30
Identifier:2-chloro-N-(2,2-dimethylpropyl)-N-[(3R)-1,1-dioxo-1lambda~6~-thiolan-3-yl]acetamide
VBS
VBS
Name:(3S)-3-benzyl-5-[9-ethyl-8-(2-methylpyrimidin-5-yl)-9H-purin-6-yl]-3-methyl-1,3-dihydro-2H-indol-2-one
Formula:C28 H25 N7 O
SMILES:c12c(ncnc1n(CC)c(n2)c3cnc(nc3)C)c5ccc6NC(C(C)(Cc4ccccc4)c6c5)=O
InChi:InChI=1S/C28H25N7O/c1-4-35-25(20-14-29-17(2)30-15-20)34-24-23(31-16-32-26(24)35)19-10-11-22-21(12-19)28(3,27(36)33-22)13-18-8-6-5-7-9-18/h5-12,14-16H,4,13H2,1-3H3,(H,33,36)/t28-/m0/s1
Definition date:2020-07-24
Last modified:2020-12-25
Release date:2020-12-30
Identifier:(3S)-3-benzyl-5-[9-ethyl-8-(2-methylpyrimidin-5-yl)-9H-purin-6-yl]-3-methyl-1,3-dihydro-2H-indol-2-one
XM7
XM7
Name:5'-O-[(R)-hydroxy(methoxy)phosphoryl]adenosine
Formula:C11 H16 N5 O7 P
SMILES:c1nc3c(c(n1)N)ncn3C2C(C(C(O2)COP(OC)(O)=O)O)O
InChi:InChI=1S/C11H16N5O7P/c1-21-24(19,20)22-2-5-7(17)8(18)11(23-5)16-4-15-6-9(12)13-3-14-10(6)16/h3-5,7-8,11,17-18H,2H2,1H3,(H,19,20)(H2,12,13,14)/t5-,7-,8-,11-/m1/s1
Definition date:2020-12-18
Last modified:2020-12-25
Release date:2020-12-30
Identifier:5'-O-[(R)-hydroxy(methoxy)phosphoryl]adenosine
QVA
QVA
Name:(2S,3R)-2-{[(2R)-2-amino-2-carboxyethyl]sulfanyl}-3-hydroxybutanedioic acid
Formula:C7 H11 N O7 S
SMILES:NC(CSC(C(O)=O)C(O)C(O)=O)C(O)=O
InChi:InChI=1S/C7H11NO7S/c8-2(5(10)11)1-16-4(7(14)15)3(9)6(12)13/h2-4,9H,1,8H2,(H,10,11)(H,12,13)(H,14,15)/t2-,3-,4-/m0/s1
Definition date:2019-12-20
Last modified:2020-12-25
Release date:2020-12-30
Identifier:(2S,3R)-2-{[(2R)-2-amino-2-carboxyethyl]sulfanyl}-3-hydroxybutanedioic acid
XNJ
XNJ
Name:N-(4-methyl-3-{[4-(pyridin-3-yl)-1,3-thiazol-2-yl]amino}phenyl)-4-[(piperazin-1-yl)methyl]benzamide
Formula:C27 H28 N6 O S
SMILES:C1N(CCNC1)Cc2ccc(cc2)C(=O)Nc3ccc(C)c(c3)Nc4scc(n4)c5cccnc5
InChi:InChI=1S/C27H28N6OS/c1-19-4-9-23(15-24(19)31-27-32-25(18-35-27)22-3-2-10-29-16-22)30-26(34)21-7-5-20(6-8-21)17-33-13-11-28-12-14-33/h2-10,15-16,18,28H,11-14,17H2,1H3,(H,30,34)(H,31,32)
Synonyms:demethylated masitinib
Definition date:2020-12-22
Last modified:2020-12-25
Release date:2020-12-30
Identifier:N-(4-methyl-3-{[4-(pyridin-3-yl)-1,3-thiazol-2-yl]amino}phenyl)-4-[(piperazin-1-yl)methyl]benzamide
QX7
QX7
Name:N-acetyl-3-{[5-(fluorosulfonyl)-2-methylbenzene-1-carbonyl]amino}-L-alanine
Formula:C13 H15 F N2 O6 S
SMILES:c1c(c(ccc1S(=O)(=O)F)C)C(NCC(C(=O)O)NC(=O)C)=O
InChi:InChI=1S/C13H15FN2O6S/c1-7-3-4-9(23(14,21)22)5-10(7)12(18)15-6-11(13(19)20)16-8(2)17/h3-5,11H,6H2,1-2H3,(H,15,18)(H,16,17)(H,19,20)/t11-/m0/s1
Definition date:2020-01-10
Last modified:2020-12-25
Release date:2020-12-30
Identifier:N-acetyl-3-{[5-(fluorosulfonyl)-2-methylbenzene-1-carbonyl]amino}-L-alanine
UZG
UZG
Name:2-[4-(3,4-dimethoxyphenoxy)phenyl]-1H-benzimidazole-6-carboximidamide
Formula:C22 H20 N4 O3
SMILES:COc1c(OC)ccc(c1)Oc2ccc(cc2)c4nc3ccc(cc3n4)C(=N)N
InChi:InChI=1S/C22H20N4O3/c1-27-19-10-8-16(12-20(19)28-2)29-15-6-3-13(4-7-15)22-25-17-9-5-14(21(23)24)11-18(17)26-22/h3-12H,1-2H3,(H3,23,24)(H,25,26)
Definition date:2020-06-08
Last modified:2020-12-25
Release date:2020-12-30
Identifier:2-[4-(3,4-dimethoxyphenoxy)phenyl]-1H-benzimidazole-6-carboximidamide
WB4
WB4
Name:N-{(1S)-5-{[2-(methylsulfanyl)benzene-1-carbonyl]amino}-1-[5-(naphthalen-2-yl)-1H-imidazol-2-yl]pentyl}-1,3-thiazole-5-carboxamide
Formula:C30 H29 N5 O2 S2
SMILES:C(NC(=O)c1cncs1)(CCCCNC(=O)c2c(cccc2)SC)c3nc(cn3)c4cc5ccccc5cc4
InChi:InChI=1S/C30H29N5O2S2/c1-38-26-12-5-4-10-23(26)29(36)32-15-7-6-11-24(35-30(37)27-18-31-19-39-27)28-33-17-25(34-28)22-14-13-20-8-2-3-9-21(20)16-22/h2-5,8-10,12-14,16-19,24H,6-7,11,15H2,1H3,(H,32,36)(H,33,34)(H,35,37)/t24-/m0/s1
Definition date:2020-10-06
Last modified:2020-12-25
Release date:2020-12-30
Identifier:N-{(1S)-5-{[2-(methylsulfanyl)benzene-1-carbonyl]amino}-1-[5-(naphthalen-2-yl)-1H-imidazol-2-yl]pentyl}-1,3-thiazole-5-carboxamide
WBA
WBA
Name:N-{(1S)-5-[(2-fluoro-6-hydroxybenzene-1-carbonyl)amino]-1-[5-(naphthalen-2-yl)-1H-imidazol-2-yl]pentyl}-1,3-thiazole-5-carboxamide
Formula:C29 H26 F N5 O3 S
SMILES:c5ccc(c(C(NCCCCC(c1nc(cn1)c3ccc2ccccc2c3)NC(c4cncs4)=O)=O)c5O)F
InChi:InChI=1S/C29H26FN5O3S/c30-21-8-5-10-24(36)26(21)29(38)32-13-4-3-9-22(35-28(37)25-16-31-17-39-25)27-33-15-23(34-27)20-12-11-18-6-1-2-7-19(18)14-20/h1-2,5-8,10-12,14-17,22,36H,3-4,9,13H2,(H,32,38)(H,33,34)(H,35,37)/t22-/m0/s1
Definition date:2020-10-07
Last modified:2020-12-25
Release date:2020-12-30
Identifier:N-{(1S)-5-[(2-fluoro-6-hydroxybenzene-1-carbonyl)amino]-1-[5-(naphthalen-2-yl)-1H-imidazol-2-yl]pentyl}-1,3-thiazole-5-carboxamide
PW5
PW5
Name:4-[(5-bromanyl-4,6-dimethyl-pyridin-2-yl)amino]-4-oxidanylidene-butanoic acid
Formula:C11 H13 Br N2 O3
SMILES:Cc1cc(NC(=O)CCC(O)=O)nc(C)c1Br
InChi:InChI=1S/C11H13BrN2O3/c1-6-5-8(13-7(2)11(6)12)14-9(15)3-4-10(16)17/h5H,3-4H2,1-2H3,(H,16,17)(H,13,14,15)
Definition date:2020-04-29
Last modified:2020-12-25
Release date:2020-12-30
Identifier:4-[(5-bromanyl-4,6-dimethyl-pyridin-2-yl)amino]-4-oxidanylidene-butanoic acid
QAH
QAH
Name:[(2~{R},3~{R},4~{S},5~{S},6~{R})-2-[(3~{S})-2-azanylidene-3-oxidanyl-pent-4-enoxy]-6-(hydroxymethyl)-3,5-bis(oxidanyl)oxan-4-yl] hydrogen sulfate
Formula:C11 H19 N O10 S
SMILES:OC[CH]1O[CH](OCC(=N)[CH](O)C=C)[CH](O)[CH](O[S](O)(=O)=O)[CH]1O
InChi:InChI=1S/C11H19NO10S/c1-2-6(14)5(12)4-20-11-9(16)10(22-23(17,18)19)8(15)7(3-13)21-11/h2,6-16H,1,3-4H2,(H,17,18,19)/b12-5+/t6-,7+,8-,9+,10-,11+/m0/s1
Definition date:2020-05-30
Last modified:2020-12-25
Release date:2020-12-30
Identifier:[(2~{R},3~{R},4~{S},5~{S},6~{R})-2-[(3~{S})-2-azanylidene-3-oxidanyl-pent-4-enoxy]-6-(hydroxymethyl)-3,5-bis(oxidanyl)oxan-4-yl] hydrogen sulfate
QLH
QLH
Name:5-[(3~{R},5~{S})-3-azanyl-5-(trifluoromethyl)piperidin-1-yl]quinoline-8-carbonitrile
Formula:C16 H15 F3 N4
SMILES:N[CH]1C[CH](CN(C1)c2ccc(C#N)c3ncccc23)C(F)(F)F
InChi:InChI=1S/C16H15F3N4/c17-16(18,19)11-6-12(21)9-23(8-11)14-4-3-10(7-20)15-13(14)2-1-5-22-15/h1-5,11-12H,6,8-9,21H2/t11-,12+/m0/s1
Definition date:2020-06-29
Last modified:2020-12-25
Release date:2020-12-30
Identifier:5-[(3~{R},5~{S})-3-azanyl-5-(trifluoromethyl)piperidin-1-yl]quinoline-8-carbonitrile
2JP
2JP
Name:4-(isoquinolin-3-ylamino)-4-oxobutanoic acid
Formula:C13 H12 N2 O3
SMILES:O=C(O)CCC(=O)Nc2ncc1ccccc1c2
InChi:InChI=1S/C13H12N2O3/c16-12(5-6-13(17)18)15-11-7-9-3-1-2-4-10(9)8-14-11/h1-4,7-8H,5-6H2,(H,17,18)(H,14,15,16)
Definition date:2013-11-06
Last modified:2020-12-25
Release date:2020-12-30
Identifier:4-(isoquinolin-3-ylamino)-4-oxobutanoic acid
FWO
FWO
Name:(2S)-2-[[(3S)-3-azanyl-4-oxidanyl-4-oxidanylidene-butanoyl]amino]-4-methyl-pentanoic acid
Formula:C10 H18 N2 O5
SMILES:CC(C)C[CH](NC(=O)C[CH](N)C(O)=O)C(O)=O
InChi:InChI=1S/C10H18N2O5/c1-5(2)3-7(10(16)17)12-8(13)4-6(11)9(14)15/h5-7H,3-4,11H2,1-2H3,(H,12,13)(H,14,15)(H,16,17)/t6-,7-/m0/s1
Definition date:2020-06-25
Last modified:2020-12-25
Release date:2020-12-30
Identifier:(2~{S})-2-[[(3~{S})-3-azanyl-4-oxidanyl-4-oxidanylidene-butanoyl]amino]-4-methyl-pentanoic acid
F4F
F4F
Name:(5aS,6R,9S,9aS)-9-methyl-9-oxidanyl-1-oxidanylidene-6-propan-2-yl-3,5a,6,7,8,9a-hexahydro-2-benzoxepine-4-carboxylic acid
Formula:C15 H22 O5
SMILES:CC(C)[CH]1CC[C](C)(O)[CH]2[CH]1C=C(COC2=O)C(O)=O
InChi:InChI=1S/C15H22O5/c1-8(2)10-4-5-15(3,19)12-11(10)6-9(13(16)17)7-20-14(12)18/h6,8,10-12,19H,4-5,7H2,1-3H3,(H,16,17)/t10-,11-,12-,15+/m1/s1
Definition date:2020-03-23
Last modified:2020-12-25
Release date:2020-12-30
Identifier:(5~{a}~{S},6~{R},9~{S},9~{a}~{S})-9-methyl-9-oxidanyl-1-oxidanylidene-6-propan-2-yl-3,5~{a},6,7,8,9~{a}-hexahydro-2-benzoxepine-4-carboxylic acid
VHV
VHV
Name:N-[(benzyloxy)carbonyl]-L-valyl-N-{(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-L-leucinamide
Formula:C26 H40 N4 O6
SMILES:c1ccc(cc1)COC(NC(C(C)C)C(=O)NC(C(NC(CO)CC2C(=O)NCC2)=O)CC(C)C)=O
InChi:InChI=1S/C26H40N4O6/c1-16(2)12-21(24(33)28-20(14-31)13-19-10-11-27-23(19)32)29-25(34)22(17(3)4)30-26(35)36-15-18-8-6-5-7-9-18/h5-9,16-17,19-22,31H,10-15H2,1-4H3,(H,27,32)(H,28,33)(H,29,34)(H,30,35)/t19-,20-,21-,22-/m0/s1
Definition date:2020-08-13
Last modified:2020-12-18
Release date:2020-12-23
Identifier:N-[(benzyloxy)carbonyl]-L-valyl-N-{(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-L-leucinamide
V39
V39
Name:3-{[6-(hydroxymethyl)pyridin-2-yl]methoxy}-2-methylphenol
Formula:C14 H15 N O3
SMILES:Cc1c(cccc1O)OCc2cccc(n2)CO
InChi:InChI=1S/C14H15NO3/c1-10-13(17)6-3-7-14(10)18-9-12-5-2-4-11(8-16)15-12/h2-7,16-17H,8-9H2,1H3
Definition date:2020-06-11
Last modified:2020-12-18
Release date:2020-12-23
Identifier:3-{[6-(hydroxymethyl)pyridin-2-yl]methoxy}-2-methylphenol
VYV
VYV
Name:4-[({2-[(phenylcarbamoyl)amino]ethyl}sulfonyl)amino]benzene-1-sulfonamide
Formula:C15 H18 N4 O5 S2
SMILES:c1ccccc1NC(NCCS(Nc2ccc(cc2)S(=O)(=O)N)(=O)=O)=O
InChi:InChI=1S/C15H18N4O5S2/c16-26(23,24)14-8-6-13(7-9-14)19-25(21,22)11-10-17-15(20)18-12-4-2-1-3-5-12/h1-9,19H,10-11H2,(H2,16,23,24)(H2,17,18,20)
Definition date:2020-09-22
Last modified:2020-12-18
Release date:2020-12-23
Identifier:4-[({2-[(phenylcarbamoyl)amino]ethyl}sulfonyl)amino]benzene-1-sulfonamide
VYY
VYY
Name:4-{[(2-{[(4-methylphenyl)carbamoyl]amino}ethyl)sulfonyl]amino}benzene-1-sulfonamide
Formula:C16 H20 N4 O5 S2
SMILES:N(C(NCCS(Nc1ccc(S(=O)(=O)N)cc1)(=O)=O)=O)c2ccc(C)cc2
InChi:InChI=1S/C16H20N4O5S2/c1-12-2-4-13(5-3-12)19-16(21)18-10-11-26(22,23)20-14-6-8-15(9-7-14)27(17,24)25/h2-9,20H,10-11H2,1H3,(H2,17,24,25)(H2,18,19,21)
Definition date:2020-09-22
Last modified:2020-12-18
Release date:2020-12-23
Identifier:4-{[(2-{[(4-methylphenyl)carbamoyl]amino}ethyl)sulfonyl]amino}benzene-1-sulfonamide

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