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CVU
CVU
Name:L-Fuculose open form
Formula:C6 H12 O5
SMILES:O=C(C(O)C(O)C(O)C)CO
InChi:InChI=1S/C6H12O5/c1-3(8)5(10)6(11)4(9)2-7/h3,5-8,10-11H,2H2,1H3/t3-,5+,6-/m0/s1
Synonyms:6-deoxy-L-tagatose
Definition date:2013-08-16
Last modified:2020-06-17
Release date:2013-12-11
Identifier:6-deoxy-L-tagatose
JK1
JK1
Name:3-{4-[(phenylcarbamoyl)amino]-1H-pyrazol-1-yl}-N-(3,4,5-trimethoxyphenyl)benzamide
Formula:C26 H25 N5 O5
SMILES:O=C(Nc1cc(OC)c(OC)c(OC)c1)c2cccc(c2)n3ncc(c3)NC(=O)Nc4ccccc4
InChi:InChI=1S/C26H25N5O5/c1-34-22-13-19(14-23(35-2)24(22)36-3)28-25(32)17-8-7-11-21(12-17)31-16-20(15-27-31)30-26(33)29-18-9-5-4-6-10-18/h4-16H,1-3H3,(H,28,32)(H2,29,30,33)
Synonyms:3-(4-(3-phenylureido)-1H-pyrazol-1-yl)-N-(3,4,5-trimethoxyphenyl)benzamide
Definition date:2008-12-12
Last modified:2020-06-17
Identifier:3-{4-[(phenylcarbamoyl)amino]-1H-pyrazol-1-yl}-N-(3,4,5-trimethoxyphenyl)benzamide
CWH
CWH
Name:[(2~{S},5~{R},8~{S},11~{S})-1-[(2~{R},3~{R},5~{R},6~{S})-3,5-dimethyl-6-oxidanyl-4-oxidanylidene-oxan-2-yl]-5,11-dimeth yl-8-oxidanyl-13-[[(2~{S})-2-oxidanylpropanoyl]amino]tridecan-2-yl] ethanoate
Formula:C27 H49 N O8
SMILES:C[CH](CCNC(=O)[CH](C)O)CC[CH](O)CC[CH](C)CC[CH](C[CH]1O[CH](O)[CH](C)C(=O)[CH]1C)OC(C)=O
InChi:InChI=1S/C27H49NO8/c1-16(7-10-22(31)11-8-17(2)13-14-28-26(33)20(5)29)9-12-23(35-21(6)30)15-24-18(3)25(32)19(4)27(34)36-24/h16-20,22-24,27,29,31,34H,7-15H2,1-6H3,(H,28,33)/t16-,17+,18-,19+,20+,22+,23+,24-,27+/m1/s1
Synonyms:LC-KA05
Definition date:2017-12-11
Last modified:2020-06-17
Release date:2018-09-19
Identifier:[(2~{S},5~{R},8~{S},11~{S})-1-[(2~{R},3~{R},5~{R},6~{S})-3,5-dimethyl-6-oxidanyl-4-oxidanylidene-oxan-2-yl]-5,11-dimethyl-8-oxidanyl-13-[[(2~{S})-2-oxidanylpropanoyl]amino]tridecan-2-yl] ethanoate
JKM
JKM
Name:1-[(2S,3aS,4S,6R,6aR)-2-hydroxy-6-(hydroxymethyl)-2-oxidotetrahydrofuro[3,4-d][1,3,2]dioxaphosphol-4-yl]pyrimidine-2,4( 1H,3H)-dione
Formula:C9 H11 N2 O8 P
SMILES:O=C1C=CN(C(=O)N1)C2OC(C3OP(=O)(O)OC23)CO
InChi:InChI=1S/C9H11N2O8P/c12-3-4-6-7(19-20(15,16)18-6)8(17-4)11-2-1-5(13)10-9(11)14/h1-2,4,6-8,12H,3H2,(H,15,16)(H,10,13,14)/t4-,6-,7+,8+/m1/s1
Synonyms:Uridine 2',3'-cyclophosphate
Definition date:2012-02-24
Last modified:2020-06-17
Identifier:1-[(2S,3aS,4S,6R,6aR)-2-hydroxy-6-(hydroxymethyl)-2-oxidotetrahydrofuro[3,4-d][1,3,2]dioxaphosphol-4-yl]pyrimidine-2,4(1H,3H)-dione
CXR
CXR
Name:CYCLIC ADENOSINE DIPHOSPHATE-RIBOSE
Formula:C15 H21 N5 O13 P2
SMILES:O=P4(OCC5OC(n1c2N=CN(C(=[N@H])c2nc1)C3OC(C(O)C3O)COP(=O)(O)O4)C(O)C5O)O
InChi:InChI=1S/C15H21N5O13P2/c16-12-7-13-18-4-19(12)14-10(23)8(21)5(31-14)1-29-34(25,26)33-35(27,28)30-2-6-9(22)11(24)15(32-6)20(13)3-17-7/h3-6,8-11,14-16,21-24H,1-2H2,(H,25,26)(H,27,28)/b16-12+/t5-,6-,8-,9-,10-,11-,14-,15-/m1/s1
Synonyms:CYCLIC ADP-RIBOSE
Definition date:2005-10-05
Last modified:2020-06-17
Identifier:(2R,3R,4S,5R,8S,10R,13R,14S,15R,16R,24E)-24-imino-7,9,11,25,26-pentaoxa-1,17,19,22-tetraaza-8,10-diphosphapentacyclo[18.3.1.1~2,5~.1~13,16~.0~17,21~]hexacosa-18,20,22-triene-3,4,8,10,14,15-hexol 8,10-dioxide (non-preferred name)
CXV
CXV
Name:(2R,4S)-2-[(1S)-1-({[3-(2-chlorophenyl)-5-methyl-1,2-oxazol-4-yl]carbonyl}amino)-2-oxoethyl]-5,5-dimethyl-1,3-thiazolid ine-4-carboxylic acid
Formula:C19 H20 Cl N3 O5 S
SMILES:O=C(NC(C=O)C1SC(C(N1)C(=O)O)(C)C)c3c(onc3c2ccccc2Cl)C
InChi:InChI=1S/C19H20ClN3O5S/c1-9-13(14(23-28-9)10-6-4-5-7-11(10)20)16(25)21-12(8-24)17-22-15(18(26)27)19(2,3)29-17/h4-8,12,15,17,22H,1-3H3,(H,21,25)(H,26,27)/t12-,15-,17+/m0/s1
Synonyms:CLOXACILLIN open form (1R form)
Definition date:2011-08-17
Last modified:2020-06-17
Identifier:(2R,4S)-2-[(1S)-1-({[3-(2-chlorophenyl)-5-methyl-1,2-oxazol-4-yl]carbonyl}amino)-2-oxoethyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid
CXX
CXX
Name:3-(3-CHLORO-5H-DIBENZO[B,F]AZEPIN-5-YL)-N,N-DIMETHYLPROPAN-1-AMINE
Formula:C19 H23 Cl N2
SMILES:Clc1ccc3c(c1)N(c2ccccc2CC3)CCCN(C)C
InChi:InChI=1S/C19H23ClN2/c1-21(2)12-5-13-22-18-7-4-3-6-15(18)8-9-16-10-11-17(20)14-19(16)22/h3-4,6-7,10-11,14H,5,8-9,12-13H2,1-2H3
Synonyms:3-chloro-5-(3-(dimethylamino)propyl)-10,11-dihydro-5H-dibenz[b,f]azepine
Definition date:2007-06-07
Last modified:2020-06-17
Identifier:3-(3-chloro-10,11-dihydro-5H-dibenzo[b,f]azepin-5-yl)-N,N-dimethylpropan-1-amine
CYT
CYT
Name:6-AMINOPYRIMIDIN-2(1H)-ONE
Formula:C4 H5 N3 O
SMILES:O=C1N=CC=C(N)N1
InChi:InChI=1S/C4H5N3O/c5-3-1-2-6-4(8)7-3/h1-2H,(H3,5,6,7,8)
Synonyms:CYTOSINE
Definition date:2007-01-29
Last modified:2020-06-17
Identifier:6-aminopyrimidin-2(1H)-one
CYZ
CYZ
Name:CYCLOTHIAZIDE
Formula:C14 H16 Cl N3 O4 S2
SMILES:O=S(=O)(c1c(Cl)cc2c(c1)S(=O)(=O)NC(N2)C4C3C=CC(C3)C4)N
InChi:InChI=1S/C14H16ClN3O4S2/c15-10-5-11-13(6-12(10)23(16,19)20)24(21,22)18-14(17-11)9-4-7-1-2-8(9)3-7/h1-2,5-9,14,17-18H,3-4H2,(H2,16,19,20)/t7-,8+,9-,14-/m0/s1
Synonyms:3-BICYCLO[2.2.1]HEPT-5-EN-2-YL-6-CHLORO-3,4- DIHYDRO-2H-1,2,4-BENZOTHIADIAZINE-7-SULFONAMIDE 1,1 DIOXIDE
Definition date:2002-04-08
Last modified:2020-06-17
Identifier:(3S)-3-[(1S,2S,4S)-bicyclo[2.2.1]hept-5-en-2-yl]-6-chloro-3,4-dihydro-2H-1,2,4-benzothiadiazine-7-sulfonamide 1,1-dioxide
CZB
CZB
Name:(2S,8R)-8-BENZYL-2-(4-BROMOBENZYL)-2-HYDROPEROXY-6-(4-HYDROXYPHENYL)-7,8-DIHYDROIMIDAZO[1,2-A]PYRAZIN-3(2H)-ONE
Formula:C26 H22 Br N3 O4
SMILES:Brc1ccc(cc1)CC5(OO)N=C2N(C=C(NC2Cc3ccccc3)c4ccc(O)cc4)C5=O
InChi:InChI=1S/C26H22BrN3O4/c27-20-10-6-18(7-11-20)15-26(34-33)25(32)30-16-23(19-8-12-21(31)13-9-19)28-22(24(30)29-26)14-17-4-2-1-3-5-17/h1-13,16,22,28,31,33H,14-15H2/t22-,26-/m0/s1
Synonyms:BR-COELENETERAZINE
Definition date:2003-07-07
Last modified:2020-06-17
Identifier:(2S,8S)-8-benzyl-2-(4-bromobenzyl)-2-hydroperoxy-6-(4-hydroxyphenyl)-7,8-dihydroimidazo[1,2-a]pyrazin-3(2H)-one
CZH
CZH
Name:C2-HYDROPEROXY-COELENTERAZINE
Formula:C26 H21 N3 O5
SMILES:O=C1N3C=C(N=C(C3=NC1(OO)Cc2ccc(O)cc2)Cc4ccccc4)c5ccc(O)cc5
InChi:InChI=1S/C26H21N3O5/c30-20-10-6-18(7-11-20)15-26(34-33)25(32)29-16-23(19-8-12-21(31)13-9-19)27-22(24(29)28-26)14-17-4-2-1-3-5-17/h1-13,16,30-31,33H,14-15H2/t26-/m0/s1
Synonyms:8-BENZYL-2-HYDROPEROXY-2-(4-HYDROXY-BENZYL)-6-(4-HYDROXY-PHENYL)-2H-IMIDAZO[1,2-A]PYRAZIN-3-ONE
Definition date:2000-03-07
Last modified:2020-06-17
Identifier:(2S)-8-benzyl-2-hydroperoxy-2-(4-hydroxybenzyl)-6-(4-hydroxyphenyl)imidazo[1,2-a]pyrazin-3(2H)-one
CZJ
CZJ
Name:(3s,5s,7s)-N-{7-[(3-O-carbamoyl-6-deoxy-5-methyl-4-O-methyl-beta-D-gulopyranosyl)oxy]-4-hydroxy-8-methyl-2-oxo-2H-1-ben zopyran-3-yl}tricyclo[3.3.1.1~3,7~]decane-1-carboxamide
Formula:C30 H38 N2 O10
SMILES:c6c(OC1C(C(C(C(C)(C)O1)OC)OC(=O)N)O)c(c2c(C(=C(C(O2)=O)NC(C35CC4CC(C3)CC(C4)C5)=O)O)c6)C
InChi:InChI=1S/C30H38N2O10/c1-13-18(39-26-21(34)23(41-28(31)37)24(38-4)29(2,3)42-26)6-5-17-20(33)19(25(35)40-22(13)17)32-27(36)30-10-14-7-15(11-30)9-16(8-14)12-30/h5-6,14-16,21,23-24,26,33-34H,7-12H2,1-4H3,(H2,31,37)(H,32,36)/t14-,15+,16-,21-,23+,24-,26-,30-/m1/s1
Synonyms:novobiocin derivative
Definition date:2017-10-09
Last modified:2020-06-17
Release date:2017-12-06
Identifier:(3s,5s,7s)-N-{7-[(3-O-carbamoyl-6-deoxy-5-methyl-4-O-methyl-beta-D-gulopyranosyl)oxy]-4-hydroxy-8-methyl-2-oxo-2H-1-benzopyran-3-yl}tricyclo[3.3.1.1~3,7~]decane-1-carboxamide
D01
D01
Name:2-({4-[(5-CHLORO-1H-INDOL-2-YL)SULFONYL]PIPERAZIN-1-YL}CARBONYL)THIENO[3,2-B]PYRIDINE 4-OXIDE
Formula:C20 H17 Cl N4 O4 S2
SMILES:Clc1cc2cc(nc2cc1)S(=O)(=O)N5CCN(C(=O)c4sc3ccc[n+]([O-])c3c4)CC5
InChi:InChI=1S/C20H17ClN4O4S2/c21-14-3-4-15-13(10-14)11-19(22-15)31(28,29)24-8-6-23(7-9-24)20(26)18-12-16-17(30-18)2-1-5-25(16)27/h1-5,10-12,22H,6-9H2
Synonyms:2-[[4-[(5-CHLOROINDOL-2-YL)SULFONYL]PIPERAZIN-1-YL] CARBONYL]THIENO[3,2-B]PYRIDINE N-OXIDE
Definition date:2005-08-26
Last modified:2020-06-17
Identifier:2-({4-[(5-chloro-1H-indol-2-yl)sulfonyl]piperazin-1-yl}carbonyl)thieno[3,2-b]pyridine 4-oxide
D1N
D1N
Name:NAPHTHALENE-1,2-DIOL
Formula:C10 H8 O2
SMILES:Oc1c2c(ccc1O)cccc2
InChi:InChI=1S/C10H8O2/c11-9-6-5-7-3-1-2-4-8(7)10(9)12/h1-6,11-12H
Synonyms:1,2-DIHYDROXYNAPHTHALENE
Definition date:2007-03-15
Last modified:2020-06-17
Identifier:naphthalene-1,2-diol
D22
D22
Name:N-octyloctan-1-amine
Formula:C16 H35 N
SMILES:N(CCCCCCCC)CCCCCCCC
InChi:InChI=1S/C16H35N/c1-3-5-7-9-11-13-15-17-16-14-12-10-8-6-4-2/h17H,3-16H2,1-2H3
Synonyms:Dioctylamine
Definition date:2009-05-14
Last modified:2020-06-17
Identifier:N-octyloctan-1-amine
D2A
D2A
Name:2-(4'-AMIDINOBIPHENYL-4-YL)-1H-BENZIMIDAZOLE-5-AMIDINE
Formula:C21 H18 N6
SMILES:[N@H]=C(N)c1ccc(cc1)c4ccc(c3nc2ccc(cc2n3)C(=[N@H])N)cc4
InChi:InChI=1S/C21H18N6/c22-19(23)14-5-1-12(2-6-14)13-3-7-15(8-4-13)21-26-17-10-9-16(20(24)25)11-18(17)27-21/h1-11H,(H3,22,23)(H3,24,25)(H,26,27)
Synonyms:DB921
Definition date:2005-09-16
Last modified:2020-06-17
Identifier:2-(4'-carbamimidoylbiphenyl-4-yl)-1H-benzimidazole-6-carboximidamide
D2S
D2S
Name:4,4'-disulfanediyldibenzene-1,3-diol
Formula:C12 H10 O4 S2
SMILES:S(Sc1ccc(O)cc1O)c2ccc(O)cc2O
InChi:InChI=1S/C12H10O4S2/c13-7-1-3-11(9(15)5-7)17-18-12-4-2-8(14)6-10(12)16/h1-6,13-16H
Synonyms:4-(2,4-dihydroxyphenyl)disulfanylbenzene-1,3-diol
Definition date:2009-08-24
Last modified:2020-06-17
Identifier:4,4'-disulfanediyldibenzene-1,3-diol
946
946
Name:4-[(1~{R})-2-(naphthalen-2-ylmethylamino)-1-oxidanyl-ethyl]benzene-1,2-diol
Formula:C19 H19 N O3
SMILES:O[CH](CNCc1ccc2ccccc2c1)c3ccc(O)c(O)c3
InChi:InChI=1S/C19H19NO3/c21-17-8-7-16(10-18(17)22)19(23)12-20-11-13-5-6-14-3-1-2-4-15(14)9-13/h1-10,19-23H,11-12H2/t19-/m0/s1
Synonyms:(1-(3,4-dihydroxyphenyl)-2-((naphthalen-1-ylmethyl)amino)ethan-1-one
Definition date:2017-12-13
Last modified:2020-06-17
Release date:2018-11-21
Identifier:4-[(1~{R})-2-(naphthalen-2-ylmethylamino)-1-oxidanyl-ethyl]benzene-1,2-diol
94R
94R
Name:(3beta,14beta,17alpha)-ergosta-5,24(28)-dien-3-ol
Formula:C28 H46 O
SMILES:C1C2(C(CC(O)C1)=CCC4C2CCC3(C)C(CCC34)C(CC/C(C(C)C)=C)C)C
InChi:InChI=1S/C28H46O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h9,18,20,22-26,29H,3,7-8,10-17H2,1-2,4-6H3/t20-,22+,23+,24-,25+,26+,27+,28-/m1/s1
Synonyms:24-methylenecholesterol
Definition date:2017-12-18
Last modified:2020-06-17
Release date:2018-08-08
Identifier:(3beta,14beta,17alpha)-ergosta-5,24(28)-dien-3-ol
95H
95H
Name:~{N}-[(1~{R},2~{R})-1-[(2~{R},3~{R},4~{S},5~{R},6~{R})-6-methylsulfanyl-3,4,5-tris(oxidanyl)oxan-2-yl]-2-oxidanyl-propy l]-4-nitro-benzamide
Formula:C16 H22 N2 O8 S
SMILES:CS[CH]1O[CH]([CH](O)[CH](O)[CH]1O)[CH](NC(=O)c2ccc(cc2)[N+]([O-])=O)[CH](C)O
InChi:InChI=1S/C16H22N2O8S/c1-7(19)10(14-12(21)11(20)13(22)16(26-14)27-2)17-15(23)8-3-5-9(6-4-8)18(24)25/h3-7,10-14,16,19-22H,1-2H3,(H,17,23)/t7-,10-,11+,12-,13-,14-,16-/m1/s1
Synonyms:RB02
Definition date:2017-04-23
Last modified:2020-06-17
Release date:2017-08-09
Identifier:~{N}-[(1~{R},2~{R})-1-[(2~{R},3~{R},4~{S},5~{R},6~{R})-6-methylsulfanyl-3,4,5-tris(oxidanyl)oxan-2-yl]-2-oxidanyl-propyl]-4-nitro-benzamide
96N
96N
Name:4-ethanoyl-3-ethyl-5-methyl-~{N}-(naphthalen-1-ylmethyl)-1~{H}-pyrrole-2-carboxamide
Formula:C21 H22 N2 O2
SMILES:CCc1c([nH]c(C)c1C(C)=O)C(=O)NCc2cccc3ccccc23
InChi:InChI=1S/C21H22N2O2/c1-4-17-19(14(3)24)13(2)23-20(17)21(25)22-12-16-10-7-9-15-8-5-6-11-18(15)16/h5-11,23H,4,12H2,1-3H3,(H,22,25)
Synonyms:XDM4
Definition date:2017-04-25
Last modified:2020-06-17
Release date:2017-08-16
Identifier:4-ethanoyl-3-ethyl-5-methyl-~{N}-(naphthalen-1-ylmethyl)-1~{H}-pyrrole-2-carboxamide
96V
96V
Name:N,2-dimethyl-7-oxo-N-{1-[(1S)-1-phenylethyl]piperidin-4-yl}-6-(prop-2-en-1-yl)-6,7-dihydro-1H-pyrrolo[2,3-c]pyridine-4- carboxamide
Formula:C26 H32 N4 O2
SMILES:c12C(=CN(C(c1nc(c2)C)=O)CC=C)C(=O)N(C)C3CCN(CC3)C(c4ccccc4)C
InChi:InChI=1S/C26H32N4O2/c1-5-13-30-17-23(22-16-18(2)27-24(22)26(30)32)25(31)28(4)21-11-14-29(15-12-21)19(3)20-9-7-6-8-10-20/h5-10,16-17,19,21,27H,1,11-15H2,2-4H3/t19-/m0/s1
Synonyms:6-allyl-N,2-dimethyl-7-oxo-N-(1-(1-phenylethyl)piperidin-4-yl)-6,7-dihydro-1H-pyrrolo[2,3-c]pyridine-4-carboxamide
Definition date:2017-04-04
Last modified:2020-06-17
Release date:2017-06-14
Identifier:N,2-dimethyl-7-oxo-N-{1-[(1S)-1-phenylethyl]piperidin-4-yl}-6-(prop-2-en-1-yl)-6,7-dihydro-1H-pyrrolo[2,3-c]pyridine-4-carboxamide
971
971
Name:1-methyl-4-{3-[6-(piperazin-1-yl)pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl}piperazin-2-one
Formula:C20 H24 N8 O
SMILES:C5(CN(c1ncc2c(c1)c(nn2)c3cccc(n3)N4CCNCC4)CCN5C)=O
InChi:InChI=1S/C20H24N8O/c1-26-9-10-28(13-19(26)29)18-11-14-16(12-22-18)24-25-20(14)15-3-2-4-17(23-15)27-7-5-21-6-8-27/h2-4,11-12,21H,5-10,13H2,1H3,(H,24,25)
Synonyms:Cpd1
Definition date:2017-04-04
Last modified:2020-06-17
Release date:2018-04-18
Identifier:1-methyl-4-{3-[6-(piperazin-1-yl)pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl}piperazin-2-one
987
987
Name:N-[(3S)-1-{(2S)-1-[(3S)-3-aminopiperidin-1-yl]-1-oxopropan-2-yl}-2-oxopyrrolidin-3-yl]-6-chloronaphthalene-2-sulfonamid e
Formula:C22 H27 Cl N4 O4 S
SMILES:Clc2ccc1cc(ccc1c2)S(=O)(=O)NC4C(=O)N(C(C(=O)N3CCCC(N)C3)C)CC4
InChi:InChI=1S/C22H27ClN4O4S/c1-14(21(28)26-9-2-3-18(24)13-26)27-10-8-20(22(27)29)25-32(30,31)19-7-5-15-11-17(23)6-4-16(15)12-19/h4-7,11-12,14,18,20,25H,2-3,8-10,13,24H2,1H3/t14-,18-,20-/m0/s1
Synonyms:GTC000422
Definition date:2015-02-13
Last modified:2020-06-17
Release date:2015-09-30
Identifier:N-[(3S)-1-{(2S)-1-[(3S)-3-aminopiperidin-1-yl]-1-oxopropan-2-yl}-2-oxopyrrolidin-3-yl]-6-chloronaphthalene-2-sulfonamide
VA1
VA1
Name:{5-[(DIFORMYLAMINO)METHYL]-1-BENZOTHIEN-2-YL}BORONIC ACID
Formula:C11 H10 B N O4 S
SMILES:O=CN(C=O)Cc2cc1c(sc(c1)B(O)O)cc2
InChi:InChI=1S/C11H10BNO4S/c14-6-13(7-15)5-8-1-2-10-9(3-8)4-11(18-10)12(16)17/h1-4,6-7,16-17H,5H2
Synonyms:5-DIFORMYLAMINOMETHYL-BENZO[B]THIOPHEN-2-BORONIC ACID
Definition date:2006-09-01
Last modified:2020-06-17
Identifier:{5-[(diformylamino)methyl]-1-benzothiophen-2-yl}boronic acid

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