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LE3
LE3
Name:N-{4-[(R)-methylsulfinyl]butyl}thioformamide
Formula:C6 H13 N O S2
SMILES:O=S(CCCCNC=S)C
InChi:InChI=1S/C6H13NOS2/c1-10(8)5-3-2-4-7-6-9/h6H,2-5H2,1H3,(H,7,9)/t10-/m1/s1
Synonyms:L-Sulforaphane, bound form
Definition date:2011-07-08
Last modified:2020-06-17
Release date:2012-09-28
Identifier:N-{4-[(R)-methylsulfinyl]butyl}thioformamide
R4B
R4B
Name:N-[(2S)-3-[(R)-(4-bromophenyl)(hydroxy)phosphoryl]-2-{[3-(3'-chlorobiphenyl-4-yl)-1,2-oxazol-5-yl]methyl}propanoyl]-L-a lanyl-L-alaninamide
Formula:C31 H31 Br Cl N4 O6 P
SMILES:O=C(N)C(NC(=O)C(NC(=O)C(CP(=O)(O)c1ccc(Br)cc1)Cc4onc(c3ccc(c2cccc(Cl)c2)cc3)c4)C)C
InChi:InChI=1S/C31H31BrClN4O6P/c1-18(29(34)38)35-30(39)19(2)36-31(40)23(17-44(41,42)27-12-10-24(32)11-13-27)15-26-16-28(37-43-26)21-8-6-20(7-9-21)22-4-3-5-25(33)14-22/h3-14,16,18-19,23H,15,17H2,1-2H3,(H2,34,38)(H,35,39)(H,36,40)(H,41,42)/t18-,19-,23+/m0/s1
Synonyms:RXP470B
Definition date:2012-10-04
Last modified:2020-06-17
Release date:2013-02-01
Identifier:N-[(2S)-3-[(R)-(4-bromophenyl)(hydroxy)phosphoryl]-2-{[3-(3'-chlorobiphenyl-4-yl)-1,2-oxazol-5-yl]methyl}propanoyl]-L-alanyl-L-alaninamide
TJE
TJE
Name:(2S)-2-{[(S)-{(1R)-1-[(N-acetyl-L-tyrosyl)amino]ethyl}(hydroxy)phosphoryl]methyl}-4-phenylbutanoic acid
Formula:C24 H31 N2 O7 P
SMILES:O=C(O)C(CCc1ccccc1)CP(=O)(O)C(NC(=O)C(NC(=O)C)Cc2ccc(O)cc2)C
InChi:InChI=1S/C24H31N2O7P/c1-16(27)25-22(14-19-9-12-21(28)13-10-19)23(29)26-17(2)34(32,33)15-20(24(30)31)11-8-18-6-4-3-5-7-18/h3-7,9-10,12-13,17,20,22,28H,8,11,14-15H2,1-2H3,(H,25,27)(H,26,29)(H,30,31)(H,32,33)/t17-,20-,22+/m1/s1
Synonyms:Acetyl-Tyr-Ala-Y(PO2CH2)-homoPhe-OH
Definition date:2014-12-17
Last modified:2020-06-17
Release date:2016-01-20
Identifier:(2S)-2-{[(S)-{(1R)-1-[(N-acetyl-L-tyrosyl)amino]ethyl}(hydroxy)phosphoryl]methyl}-4-phenylbutanoic acid
R4C
R4C
Name:N-{(2S)-3-[(R)-(4-bromophenyl)(hydroxy)phosphoryl]-2-[(3-phenyl-1,2-oxazol-5-yl)methyl]propanoyl}-L-alanyl-L-alaninamid e
Formula:C25 H28 Br N4 O6 P
SMILES:O=C(N)C(NC(=O)C(NC(=O)C(CP(=O)(O)c1ccc(Br)cc1)Cc3onc(c2ccccc2)c3)C)C
InChi:InChI=1S/C25H28BrN4O6P/c1-15(23(27)31)28-24(32)16(2)29-25(33)18(14-37(34,35)21-10-8-19(26)9-11-21)12-20-13-22(30-36-20)17-6-4-3-5-7-17/h3-11,13,15-16,18H,12,14H2,1-2H3,(H2,27,31)(H,28,32)(H,29,33)(H,34,35)/t15-,16-,18+/m0/s1
Synonyms:RXP470C
Definition date:2012-10-04
Last modified:2020-06-17
Release date:2013-02-01
Identifier:N-{(2S)-3-[(R)-(4-bromophenyl)(hydroxy)phosphoryl]-2-[(3-phenyl-1,2-oxazol-5-yl)methyl]propanoyl}-L-alanyl-L-alaninamide
O8M
O8M
Name:2-[{[(2R,3S,4R,5R)-5-(6-amino-8-methyl-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl}(methyl)amino]acetamide
Formula:C14 H21 N7 O4
SMILES:O=C(N)CN(C)CC3OC(n2c(nc1c(ncnc12)N)C)C(O)C3O
InChi:InChI=1S/C14H21N7O4/c1-6-19-9-12(16)17-5-18-13(9)21(6)14-11(24)10(23)7(25-14)3-20(2)4-8(15)22/h5,7,10-11,14,23-24H,3-4H2,1-2H3,(H2,15,22)(H2,16,17,18)/t7-,10-,11-,14-/m1/s1
Synonyms:5'-[(carboxamidomethyl)methylamino]-5'-deoxy-8-methyladenosine
Definition date:2008-07-31
Last modified:2020-06-17
Identifier:2-[{[(2R,3S,4R,5R)-5-(6-amino-8-methyl-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl}(methyl)amino]acetamide
KLT
KLT
Name:2-chloro-5-[(1S)-1-hydroxy-3-oxo-2H-isoindol-1-yl]benzenesulfonamide
Formula:C14 H11 Cl N2 O4 S
SMILES:O=S(=O)(N)c1c(Cl)ccc(c1)C2(O)c3ccccc3C(=O)N2
InChi:InChI=1S/C14H11ClN2O4S/c15-11-6-5-8(7-12(11)22(16,20)21)14(19)10-4-2-1-3-9(10)13(18)17-14/h1-7,19H,(H,17,18)(H2,16,20,21)/t14-/m0/s1
Synonyms:chlorthalidone
Definition date:2008-11-11
Last modified:2020-06-17
Identifier:2-chloro-5-[(1S)-1-hydroxy-3-oxo-2,3-dihydro-1H-isoindol-1-yl]benzenesulfonamide
LSA
LSA
Name:1,2-BENZISOTHIAZOL-3(2H)-ONE 1,1-DIOXIDE
Formula:C7 H5 N O3 S
SMILES:O=C2c1ccccc1S(=O)(=O)N2
InChi:InChI=1S/C7H5NO3S/c9-7-5-3-1-2-4-6(5)12(10,11)8-7/h1-4H,(H,8,9)
Synonyms:SACCHARIN
Definition date:2007-06-05
Last modified:2020-06-17
Identifier:1,2-benzisothiazol-3(2H)-one 1,1-dioxide
LEV
LEV
Name:4-{3-chloro-4-[(cyclopropylcarbamoyl)amino]phenoxy}-7-methoxyquinoline-6-carboxamide
Formula:C21 H19 Cl N4 O4
SMILES:COc2cc1nccc(c1cc2C(N)=O)Oc3cc(c(cc3)NC(=O)NC4CC4)Cl
InChi:InChI=1S/C21H19ClN4O4/c1-29-19-10-17-13(9-14(19)20(23)27)18(6-7-24-17)30-12-4-5-16(15(22)8-12)26-21(28)25-11-2-3-11/h4-11H,2-3H2,1H3,(H2,23,27)(H2,25,26,28)
Synonyms:lenvatinib
Definition date:2014-09-26
Last modified:2020-06-17
Release date:2015-05-27
Identifier:4-{3-chloro-4-[(cyclopropylcarbamoyl)amino]phenoxy}-7-methoxyquinoline-6-carboxamide
PIN
PIN
Name:PIPERAZINE-N,N'-BIS(2-ETHANESULFONIC ACID)
Formula:C8 H18 N2 O6 S2
SMILES:O=S(=O)(O)CCN1CCN(CCS(=O)(=O)O)CC1
InChi:InChI=1S/C8H18N2O6S2/c11-17(12,13)7-5-9-1-2-10(4-3-9)6-8-18(14,15)16/h1-8H2,(H,11,12,13)(H,14,15,16)
Synonyms:PIPES
Definition date:1999-07-08
Last modified:2020-06-17
Identifier:2,2'-piperazine-1,4-diyldiethanesulfonic acid
RIO
RIO
Name:RIBOSTAMYCIN
Formula:C17 H34 N4 O10
SMILES:O(C2C(OC1OC(CN)C(O)C(O)C1N)C(N)CC(N)C2O)C3OC(C(O)C3O)CO
InChi:InChI=1S/C17H34N4O10/c18-2-6-10(24)12(26)8(21)16(28-6)30-14-5(20)1-4(19)9(23)15(14)31-17-13(27)11(25)7(3-22)29-17/h4-17,22-27H,1-3,18-21H2/t4-,5+,6-,7-,8-,9+,10-,11-,12-,13-,14-,15-,16-,17+/m1/s1
Synonyms:5-AMINO-2-AMINOMETHYL-6-[4,6-DIAMINO-2-(3,4-DIHYDROXY-5-HYDROXYMETHYL-TETRAHYDRO-FURAN-2-YLOXY)-3-HYDROXY-CYCLOHEXYLOXY ]-TETRAHYDRO-PYRAN-3,4-DIOL
Definition date:2002-07-08
Last modified:2020-06-17
Identifier:(1R,2R,3S,4R,6S)-4,6-diamino-3-hydroxy-2-(beta-D-ribofuranosyloxy)cyclohexyl 2,6-diamino-2,6-dideoxy-alpha-D-glucopyranoside
LSM
LSM
Name:dodecyl 4-O-alpha-D-glucopyranosyl-1-seleno-beta-D-glucopyranoside
Formula:C24 H46 O10 Se
SMILES:O(C1C(OC([Se]CCCCCCCCCCCC)C(O)C1O)CO)C2OC(C(O)C(O)C2O)CO
InChi:InChI=1S/C24H46O10Se/c1-2-3-4-5-6-7-8-9-10-11-12-35-24-21(31)19(29)22(16(14-26)33-24)34-23-20(30)18(28)17(27)15(13-25)32-23/h15-31H,2-14H2,1H3/t15-,16-,17-,18+,19-,20-,21-,22-,23-,24+/m1/s1
Synonyms:DODECYL-BETA-D-SELENOMALTOSIDE
Definition date:2011-08-09
Last modified:2020-06-17
Identifier:dodecyl 4-O-alpha-D-glucopyranosyl-1-seleno-beta-D-glucopyranoside
OP1
OP1
Name:1-[(1S)-4-carbamimidamido-1-carboxybutyl]-5-oxo-D-proline
Formula:C11 H18 N4 O5
SMILES:O=C(O)C(N1C(=O)CCC1C(=O)O)CCCNC(=[N@H])N
InChi:InChI=1S/C11H18N4O5/c12-11(13)14-5-1-2-6(9(17)18)15-7(10(19)20)3-4-8(15)16/h6-7H,1-5H2,(H,17,18)(H,19,20)(H4,12,13,14)/t6-,7+/m0/s1
Synonyms:Pyronopaline
Definition date:2014-02-28
Last modified:2020-06-17
Release date:2014-10-22
Identifier:1-[(1S)-4-carbamimidamido-1-carboxybutyl]-5-oxo-D-proline
MMI
MMI
Name:N-[(4S,5S,7R)-8-({(S)-1-[(BENZYLAMINO)OXOMETHYL]-2-METHYLPROPYL}AMINO)-5-HYDROXY-2,7-DIMETHYL-8-OXO-OCT-4-YL]-(4S,7S)-4 -ISOPROPYL-2,5,9-TRIOXO-1-OXA-3,6,10-TRIAZACYCLOHEXADECANE-7-CARBOXAMIDE
Formula:C38 H62 N6 O8
SMILES:O=C(NCc1ccccc1)C(NC(=O)C(C)CC(O)C(NC(=O)C2NC(=O)C(NC(=O)OCCCCCCNC(=O)C2)C(C)C)CC(C)C)C(C)C
InChi:InChI=1S/C38H62N6O8/c1-23(2)19-28(30(45)20-26(7)34(47)43-32(24(3)4)36(49)40-22-27-15-11-10-12-16-27)41-35(48)29-21-31(46)39-17-13-8-9-14-18-52-38(51)44-33(25(5)6)37(50)42-29/h10-12,15-16,23-26,28-30,32-33,45H,8-9,13-14,17-22H2,1-7H3,(H,39,46)(H,40,49)(H,41,48)(H,42,50)(H,43,47)(H,44,51)/t26-,28+,29+,30+,32+,33+/m1/s1
Synonyms:MMI-175
Definition date:2004-12-06
Last modified:2020-06-17
Identifier:(4S,7S)-N-[(1S,2S,4R)-5-{[(1S)-1-(benzylcarbamoyl)-2-methylpropyl]amino}-2-hydroxy-4-methyl-1-(2-methylpropyl)-5-oxopentyl]-4-(1-methylethyl)-2,5,9-trioxo-1-oxa-3,6,10-triazacyclohexadecane-7-carboxamide
PWK
PWK
Name:4,4'-[(2R,3R)-2,3-dimethylbutane-1,4-diyl]bis(2-methoxyphenol)
Formula:C20 H26 O4
SMILES:Oc1ccc(cc1OC)CC(C)C(C)Cc2ccc(O)c(OC)c2
InChi:InChI=1S/C20H26O4/c1-13(9-15-5-7-17(21)19(11-15)23-3)14(2)10-16-6-8-18(22)20(12-16)24-4/h5-8,11-14,21-22H,9-10H2,1-4H3/t13-,14-/m1/s1
Synonyms:Dihydroguaiaretic acid
Definition date:2014-04-02
Last modified:2020-06-17
Release date:2014-11-26
Identifier:4,4'-[(2R,3R)-2,3-dimethylbutane-1,4-diyl]bis(2-methoxyphenol)
RIS
RIS
Name:1-HYDROXY-2-(3-PYRIDINYL)ETHYLIDENE BIS-PHOSPHONIC ACID
Formula:C7 H11 N O7 P2
SMILES:O=P(O)(O)C(O)(P(=O)(O)O)Cc1cccnc1
InChi:InChI=1S/C7H11NO7P2/c9-7(16(10,11)12,17(13,14)15)4-6-2-1-3-8-5-6/h1-3,5,9H,4H2,(H2,10,11,12)(H2,13,14,15)
Synonyms:Risedronate
Definition date:2003-12-17
Last modified:2020-06-17
Identifier:(1-hydroxy-2-pyridin-3-ylethane-1,1-diyl)bis(phosphonic acid)
H8D
H8D
Name:(8beta)-N-[(2S)-1-hydroxybutan-2-yl]-6-methyl-9,10-didehydroergoline-8-carboxamide
Formula:C20 H25 N3 O2
SMILES:c3ccc2C=1C(N(C)CC(C(NC(CO)CC)=O)C=1)Cc4c2c3nc4
InChi:InChI=1S/C20H25N3O2/c1-3-14(11-24)22-20(25)13-7-16-15-5-4-6-17-19(15)12(9-21-17)8-18(16)23(2)10-13/h4-7,9,13-14,18,21,24H,3,8,10-11H2,1-2H3,(H,22,25)/t13-,14+,18-/m1/s1
Synonyms:methylergonovine
Definition date:2018-06-15
Last modified:2020-06-17
Release date:2018-08-29
Identifier:(8beta)-N-[(2S)-1-hydroxybutan-2-yl]-6-methyl-9,10-didehydroergoline-8-carboxamide
LF7
LF7
Name:2-{[(1r,3s,5R,7S)-3-hydroxytricyclo[3.3.1.1~3,7~]decan-1-yl]amino}-1-{(2S)-2-[(E)-iminomethyl]pyrrolidin-1-yl}ethan-1-o ne
Formula:C17 H27 N3 O2
SMILES:O=C(N1C(CCC1)C=N)CNC24CC3CC(C2)CC(C3)(O)C4
InChi:InChI=1S/C17H27N3O2/c18-9-14-2-1-3-20(14)15(21)10-19-16-5-12-4-13(6-16)8-17(22,7-12)11-16/h9,12-14,18-19,22H,1-8,10-11H2/b18-9+/t12-,13+,14-,16+,17-/m0/s1
Synonyms:Vildagliptin, bound form
Definition date:2012-12-11
Last modified:2020-06-17
Release date:2013-05-15
Identifier:2-{[(1r,3s,5R,7S)-3-hydroxytricyclo[3.3.1.1~3,7~]decan-1-yl]amino}-1-{(2S)-2-[(E)-iminomethyl]pyrrolidin-1-yl}ethan-1-one
PIZ
PIZ
Name:(2S)-3-{[(R)-{[(1S,2S,3R,4S,5S,6S)-2,6-dihydroxy-3,4,5-tris(phosphonooxy)cyclohexyl]oxy}(hydroxy)phosphoryl]oxy}propane -1,2-diyl dihexadecanoate
Formula:C41 H82 O22 P4
SMILES:O=C(OCC(OC(=O)CCCCCCCCCCCCCCC)COP(=O)(O)OC1C(O)C(OP(=O)(O)O)C(OP(=O)(O)O)C(OP(=O)(O)O)C1O)CCCCCCCCCCCCCCC
InChi:InChI=1S/C41H82O22P4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-34(42)57-31-33(59-35(43)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)32-58-67(55,56)63-38-36(44)39(60-64(46,47)48)41(62-66(52,53)54)40(37(38)45)61-65(49,50)51/h33,36-41,44-45H,3-32H2,1-2H3,(H,55,56)(H2,46,47,48)(H2,49,50,51)(H2,52,53,54)/t33-,36-,37-,38-,39+,40-,41-/m0/s1
Synonyms:PI(3,4,5)P3 dipalmitoyl (16:0, 16:0)
Definition date:2014-06-11
Last modified:2020-06-17
Release date:2014-07-30
Identifier:(2S)-3-{[(R)-{[(1S,2S,3R,4S,5S,6S)-2,6-dihydroxy-3,4,5-tris(phosphonooxy)cyclohexyl]oxy}(hydroxy)phosphoryl]oxy}propane-1,2-diyl dihexadecanoate
MMS
MMS
Name:MIMOSINE
Formula:C8 H10 N2 O4
SMILES:O=C(O)C(N)CN1C=CC(=O)C(O)=C1
InChi:InChI=1S/C8H10N2O4/c9-5(8(13)14)3-10-2-1-6(11)7(12)4-10/h1-2,4-5,12H,3,9H2,(H,13,14)/t5-/m0/s1
Synonyms:3-HYDROXY-4-OXO-1(4H)-PYRIDINEALANINE
Definition date:2002-08-22
Last modified:2020-06-17
Release date:2017-07-12
Identifier:3-(3-hydroxy-4-oxopyridin-1(4H)-yl)-L-alanine
P4D
P4D
Name:(2R)-2-{[(S)-[(1R)-1-amino-2-(4-hydroxyphenyl)ethyl](hydroxy)phosphoryl]methyl}butanedioic acid
Formula:C13 H18 N O7 P
SMILES:O=C(O)C(CC(=O)O)CP(=O)(O)C(N)Cc1ccc(O)cc1
InChi:InChI=1S/C13H18NO7P/c14-11(5-8-1-3-10(15)4-2-8)22(20,21)7-9(13(18)19)6-12(16)17/h1-4,9,11,15H,5-7,14H2,(H,16,17)(H,18,19)(H,20,21)/t9-,11+/m0/s1
Synonyms:L-TYR-D-ASP PHOSPHINATE PSEUDODIPEPTIDE
Definition date:2011-05-18
Last modified:2020-06-17
Identifier:(2R)-2-{[(S)-[(1R)-1-amino-2-(4-hydroxyphenyl)ethyl](hydroxy)phosphoryl]methyl}butanedioic acid
PX5
PX5
Name:4-(1,3-benzothiazol-2-yl)-4-hydroxycyclohexa-2,5-dien-1-one
Formula:C13 H9 N O2 S
SMILES:O=C3C=CC(O)(c1nc2ccccc2s1)C=C3
InChi:InChI=1S/C13H9NO2S/c15-9-5-7-13(16,8-6-9)12-14-10-3-1-2-4-11(10)17-12/h1-8,16H
Synonyms:4-(benzothiazol-2-yl)-4-hydroxycyclohexa-2,5-dienone
Definition date:2010-08-30
Last modified:2020-06-17
Identifier:4-(1,3-benzothiazol-2-yl)-4-hydroxycyclohexa-2,5-dien-1-one
QCM
QCM
Name:Givinostat
Formula:C24 H27 N3 O4
SMILES:C(c3ccc(NC(OCc1ccc2c(c1)ccc(c2)CN(CC)CC)=O)cc3)(NO)=O
InChi:InChI=1S/C24H27N3O4/c1-3-27(4-2)15-17-5-7-21-14-18(6-8-20(21)13-17)16-31-24(29)25-22-11-9-19(10-12-22)23(28)26-30/h5-14,30H,3-4,15-16H2,1-2H3,(H,25,29)(H,26,28)
Synonyms:{6-[(diethylamino)methyl]naphthalen-2-yl}methyl [4-(hydroxycarbamoyl)phenyl]carbamate
Definition date:2019-10-15
Last modified:2020-06-17
Release date:2019-12-04
Identifier:{6-[(diethylamino)methyl]naphthalen-2-yl}methyl [4-(hydroxycarbamoyl)phenyl]carbamate
QCP
QCP
Name:AR-42
Formula:C18 H20 N2 O3
SMILES:C(C)(C(c1ccccc1)C(Nc2ccc(C(NO)=O)cc2)=O)C
InChi:InChI=1S/C18H20N2O3/c1-12(2)16(13-6-4-3-5-7-13)18(22)19-15-10-8-14(9-11-15)17(21)20-23/h3-12,16,23H,1-2H3,(H,19,22)(H,20,21)/t16-/m0/s1
Synonyms:N-hydroxy-4-{[(2S)-3-methyl-2-phenylbutanoyl]amino}benzamide
Definition date:2019-10-16
Last modified:2020-06-17
Release date:2019-12-04
Identifier:N-hydroxy-4-{[(2S)-3-methyl-2-phenylbutanoyl]amino}benzamide
PXB
PXB
Name:parecoxib
Formula:C19 H18 N2 O4 S
SMILES:O=C(NS(=O)(=O)c3ccc(c2c(onc2c1ccccc1)C)cc3)CC
InChi:InChI=1S/C19H18N2O4S/c1-3-17(22)21-26(23,24)16-11-9-14(10-12-16)18-13(2)25-20-19(18)15-7-5-4-6-8-15/h4-12H,3H2,1-2H3,(H,21,22)
Synonyms:N-{[4-(5-methyl-3-phenylisoxazol-4-yl)phenyl]sulfonyl}propanamide
Definition date:2008-06-17
Last modified:2020-06-17
Identifier:N-{[4-(5-methyl-3-phenylisoxazol-4-yl)phenyl]sulfonyl}propanamide
TL2
TL2
Name:2-O-{4-[AMINO(IMINO)METHYL]PHENYL}-5-O-{3-[AMINO(IMINO)METHYL]PHENYL}-1,4:3,6-DIANHYDRO-D-GLUCITOL
Formula:C20 H22 N4 O4
SMILES:O(c1ccc(C(=[N@H])N)cc1)C3C4OCC(Oc2cc(C(=[N@H])N)ccc2)C4OC3
InChi:InChI=1S/C20H22N4O4/c21-19(22)11-4-6-13(7-5-11)27-15-9-25-18-16(10-26-17(15)18)28-14-3-1-2-12(8-14)20(23)24/h1-8,15-18H,9-10H2,(H3,21,22)(H3,23,24)/t15-,16+,17+,18+/m0/s1
Synonyms:2-O-(4'-AMIDINOPHENYL)-5-O-(3''-AMIDINOPHENYL)-1,4:3,6-DIANHYDRO-D-SORBITOL
Definition date:2004-12-08
Last modified:2020-06-17
Identifier:1,4:3,6-dianhydro-5-O-(3-carbamimidoylphenyl)-2-O-(4-carbamimidoylphenyl)-D-glucitol

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