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95B
95B
Name:Azotochelin
Formula:C20 H22 N2 O8
SMILES:OC(=O)[CH](CCCCNC(=O)c1cccc(O)c1O)NC(=O)c2cccc(O)c2O
InChi:InChI=1S/C20H22N2O8/c23-14-8-3-5-11(16(14)25)18(27)21-10-2-1-7-13(20(29)30)22-19(28)12-6-4-9-15(24)17(12)26/h3-6,8-9,13,23-26H,1-2,7,10H2,(H,21,27)(H,22,28)(H,29,30)/t13-/m0/s1
Definition date:2017-04-21
Last modified:2018-05-11
Release date:2018-05-16
Identifier:(2~{S})-2,6-bis[[2,3-bis(oxidanyl)phenyl]carbonylamino]hexanoic acid
B2W
B2W
Name:5-(trifluoromethyl)-2,3-dihydro-1~{H}-1,4-diazepine
Formula:C6 H7 F3 N2
SMILES:FC(F)(F)C1=NCCNC=C1
InChi:InChI=1S/C6H7F3N2/c7-6(8,9)5-1-2-10-3-4-11-5/h1-2,10H,3-4H2
Definition date:2017-09-06
Last modified:2018-05-11
Release date:2018-05-16
Identifier:5-(trifluoromethyl)-2,3-dihydro-1~{H}-1,4-diazepine
B9N
B9N
Name:(2~{S})-2-[2-[4-(4-methoxyphenyl)phenyl]sulfonylphenyl]pentanedioic acid
Formula:C24 H22 O7 S
SMILES:COc1ccc(cc1)c2ccc(cc2)[S](=O)(=O)c3ccccc3[CH](CCC(O)=O)C(O)=O
InChi:InChI=1S/C24H22O7S/c1-31-18-10-6-16(7-11-18)17-8-12-19(13-9-17)32(29,30)22-5-3-2-4-20(22)21(24(27)28)14-15-23(25)26/h2-13,21H,14-15H2,1H3,(H,25,26)(H,27,28)/t21-/m0/s1
Definition date:2017-09-26
Last modified:2018-05-11
Release date:2018-05-16
Identifier:(2~{S})-2-[2-[4-(4-methoxyphenyl)phenyl]sulfonylphenyl]pentanedioic acid
B9Z
B9Z
Name:(2~{S})-2-[2-[4-(4-methoxyphenyl)phenyl]sulfanylphenyl]pentanedioic acid
Formula:C24 H22 O5 S
SMILES:COc1ccc(cc1)c2ccc(Sc3ccccc3[CH](CCC(O)=O)C(O)=O)cc2
InChi:InChI=1S/C24H22O5S/c1-29-18-10-6-16(7-11-18)17-8-12-19(13-9-17)30-22-5-3-2-4-20(22)21(24(27)28)14-15-23(25)26/h2-13,21H,14-15H2,1H3,(H,25,26)(H,27,28)/t21-/m0/s1
Definition date:2017-09-28
Last modified:2018-05-11
Release date:2018-05-16
Identifier:(2~{S})-2-[2-[4-(4-methoxyphenyl)phenyl]sulfanylphenyl]pentanedioic acid
CV8
CV8
Name:2-[(~{E})-(3-cyclopentyloxy-4-methoxy-phenyl)methylideneamino]oxy-1-[(2~{R},6~{S})-2,6-dimethylmorpholin-4-yl]ethanone
Formula:C21 H30 N2 O5
SMILES:COc1ccc(C=NOCC(=O)N2C[CH](C)O[CH](C)C2)cc1OC3CCCC3
InChi:InChI=1S/C21H30N2O5/c1-15-12-23(13-16(2)27-15)21(24)14-26-22-11-17-8-9-19(25-3)20(10-17)28-18-6-4-5-7-18/h8-11,15-16,18H,4-7,12-14H2,1-3H3/b22-11+/t15-,16+
Definition date:2017-12-06
Last modified:2018-05-11
Release date:2018-05-16
Identifier:2-[(~{E})-(3-cyclopentyloxy-4-methoxy-phenyl)methylideneamino]oxy-1-[(2~{R},6~{S})-2,6-dimethylmorpholin-4-yl]ethanone
CZK
CZK
Name:(2~{S})-1-[3-(3-cyclopentyloxy-4-methoxy-phenyl)pyrazol-1-yl]-3-morpholin-4-yl-propan-2-ol
Formula:C22 H31 N3 O4
SMILES:COc1ccc(cc1OC2CCCC2)c3ccn(C[CH](O)CN4CCOCC4)n3
InChi:InChI=1S/C22H31N3O4/c1-27-21-7-6-17(14-22(21)29-19-4-2-3-5-19)20-8-9-25(23-20)16-18(26)15-24-10-12-28-13-11-24/h6-9,14,18-19,26H,2-5,10-13,15-16H2,1H3/t18-/m0/s1
Definition date:2017-12-13
Last modified:2018-05-11
Release date:2018-05-16
Identifier:(2~{S})-1-[3-(3-cyclopentyloxy-4-methoxy-phenyl)pyrazol-1-yl]-3-morpholin-4-yl-propan-2-ol
CZQ
CZQ
Name:2-[(~{E})-[4-[bis(fluoranyl)methoxy]-3-cyclopentyloxy-phenyl]methylideneamino]oxy-1-[(2~{R},6~{R})-2,6-dimethylmorpholin-4-yl]ethanone
Formula:C21 H28 F2 N2 O5
SMILES:C[CH]1CN(C[CH](C)O1)C(=O)CON=Cc2ccc(OC(F)F)c(OC3CCCC3)c2
InChi:InChI=1S/C21H28F2N2O5/c1-14-11-25(12-15(2)28-14)20(26)13-27-24-10-16-7-8-18(30-21(22)23)19(9-16)29-17-5-3-4-6-17/h7-10,14-15,17,21H,3-6,11-13H2,1-2H3/b24-10+/t14-,15-/m1/s1
Definition date:2017-12-13
Last modified:2018-05-11
Release date:2018-05-16
Identifier:2-[(~{E})-[4-[bis(fluoranyl)methoxy]-3-cyclopentyloxy-phenyl]methylideneamino]oxy-1-[(2~{R},6~{R})-2,6-dimethylmorpholin-4-yl]ethanone
CZT
CZT
Name:(2~{R})-1-[(~{E})-(3-cyclopentyloxy-4-methoxy-phenyl)methylideneamino]oxy-3-[(2~{R},6~{S})-2,6-dimethylmorpholin-4-yl]propan-2-ol
Formula:C22 H34 N2 O5
SMILES:COc1ccc(C=NOC[CH](O)CN2C[CH](C)O[CH](C)C2)cc1OC3CCCC3
InChi:InChI=1S/C22H34N2O5/c1-16-12-24(13-17(2)28-16)14-19(25)15-27-23-11-18-8-9-21(26-3)22(10-18)29-20-6-4-5-7-20/h8-11,16-17,19-20,25H,4-7,12-15H2,1-3H3/b23-11+/t16-,17+,19-/m1/s1
Definition date:2017-12-13
Last modified:2018-05-11
Release date:2018-05-16
Identifier:(2~{R})-1-[(~{E})-(3-cyclopentyloxy-4-methoxy-phenyl)methylideneamino]oxy-3-[(2~{R},6~{S})-2,6-dimethylmorpholin-4-yl]propan-2-ol
D0B
D0B
Name:3-[3-(3-cyclopentyloxy-4-methoxy-phenyl)pyrazol-1-yl]-1-[(2~{R},6~{R})-2,6-dimethylmorpholin-4-yl]propan-1-one
Formula:C24 H33 N3 O4
SMILES:COc1ccc(cc1OC2CCCC2)c3ccn(CCC(=O)N4C[CH](C)O[CH](C)C4)n3
InChi:InChI=1S/C24H33N3O4/c1-17-15-26(16-18(2)30-17)24(28)11-13-27-12-10-21(25-27)19-8-9-22(29-3)23(14-19)31-20-6-4-5-7-20/h8-10,12,14,17-18,20H,4-7,11,13,15-16H2,1-3H3/t17-,18-/m1/s1
Definition date:2017-12-13
Last modified:2018-05-11
Release date:2018-05-16
Identifier:3-[3-(3-cyclopentyloxy-4-methoxy-phenyl)pyrazol-1-yl]-1-[(2~{R},6~{R})-2,6-dimethylmorpholin-4-yl]propan-1-one
D0E
D0E
Name:3-[3-(3-cyclopentyloxy-4-methoxy-phenyl)pyrazol-1-yl]-1-morpholin-4-yl-propan-1-one
Formula:C22 H29 N3 O4
SMILES:COc1ccc(cc1OC2CCCC2)c3ccn(CCC(=O)N4CCOCC4)n3
InChi:InChI=1S/C22H29N3O4/c1-27-20-7-6-17(16-21(20)29-18-4-2-3-5-18)19-8-10-25(23-19)11-9-22(26)24-12-14-28-15-13-24/h6-8,10,16,18H,2-5,9,11-15H2,1H3
Definition date:2017-12-13
Last modified:2018-05-11
Release date:2018-05-16
Identifier:3-[3-(3-cyclopentyloxy-4-methoxy-phenyl)pyrazol-1-yl]-1-morpholin-4-yl-propan-1-one
D5N
D5N
Name:(2~{S})-1-[5-[4-[bis(fluoranyl)methoxy]-3-cyclopentyloxy-phenyl]pyrazol-1-yl]-3-morpholin-4-yl-propan-2-ol
Formula:C22 H29 F2 N3 O4
SMILES:O[CH](CN1CCOCC1)Cn2nccc2c3ccc(OC(F)F)c(OC4CCCC4)c3
InChi:InChI=1S/C22H29F2N3O4/c23-22(24)31-20-6-5-16(13-21(20)30-18-3-1-2-4-18)19-7-8-25-27(19)15-17(28)14-26-9-11-29-12-10-26/h5-8,13,17-18,22,28H,1-4,9-12,14-15H2/t17-/m0/s1
Definition date:2017-12-22
Last modified:2018-05-11
Release date:2018-05-16
Identifier:(2~{S})-1-[5-[4-[bis(fluoranyl)methoxy]-3-cyclopentyloxy-phenyl]pyrazol-1-yl]-3-morpholin-4-yl-propan-2-ol
DZT
DZT
Name:(1~{R},3~{S},5~{Z})-4-methylidene-5-[(~{E})-3-[3-(6-methyl-6-oxidanyl-heptyl)phenyl]non-2-enylidene]cyclohexane-1,3-diol
Formula:C30 H46 O3
SMILES:CCCCCCC(=CC=C1C[CH](O)C[CH](O)C1=C)c2cccc(CCCCCC(C)(C)O)c2
InChi:InChI=1S/C30H46O3/c1-5-6-7-10-15-25(17-18-26-21-28(31)22-29(32)23(26)2)27-16-12-14-24(20-27)13-9-8-11-19-30(3,4)33/h12,14,16-18,20,28-29,31-33H,2,5-11,13,15,19,21-22H2,1,3-4H3/b25-17+,26-18-/t28-,29+/m1/s1
Definition date:2018-02-06
Last modified:2018-05-11
Release date:2018-05-16
Identifier:(1~{R},3~{S},5~{Z})-4-methylidene-5-[(~{E})-3-[3-(6-methyl-6-oxidanyl-heptyl)phenyl]non-2-enylidene]cyclohexane-1,3-diol
DZW
DZW
Name:(1~{R},3~{S},5~{Z})-4-methylidene-5-[(~{E})-3-[3-(6-methyl-6-oxidanyl-heptyl)phenyl]dec-2-enylidene]cyclohexane-1,3-diol
Formula:C31 H48 O3
SMILES:CCCCCCCC(=CC=C1C[CH](O)C[CH](O)C1=C)c2cccc(CCCCCC(C)(C)O)c2
InChi:InChI=1S/C31H48O3/c1-5-6-7-8-11-16-26(18-19-27-22-29(32)23-30(33)24(27)2)28-17-13-15-25(21-28)14-10-9-12-20-31(3,4)34/h13,15,17-19,21,29-30,32-34H,2,5-12,14,16,20,22-23H2,1,3-4H3/b26-18+,27-19-/t29-,30+/m1/s1
Definition date:2018-02-06
Last modified:2018-05-11
Release date:2018-05-16
Identifier:(1~{R},3~{S},5~{Z})-4-methylidene-5-[(~{E})-3-[3-(6-methyl-6-oxidanyl-heptyl)phenyl]dec-2-enylidene]cyclohexane-1,3-diol
E05
E05
Name:(1~{R},3~{S},5~{Z})-4-methylidene-5-[(~{E})-3-[3-(6-methyl-6-oxidanyl-heptyl)phenyl]pent-2-enylidene]cyclohexane-1,3-diol
Formula:C26 H38 O3
SMILES:CCC(=CC=C1C[CH](O)C[CH](O)C1=C)c2cccc(CCCCCC(C)(C)O)c2
InChi:InChI=1S/C26H38O3/c1-5-21(13-14-22-17-24(27)18-25(28)19(22)2)23-12-9-11-20(16-23)10-7-6-8-15-26(3,4)29/h9,11-14,16,24-25,27-29H,2,5-8,10,15,17-18H2,1,3-4H3/b21-13+,22-14-/t24-,25+/m1/s1
Definition date:2018-02-07
Last modified:2018-05-11
Release date:2018-05-16
Identifier:(1~{R},3~{S},5~{Z})-4-methylidene-5-[(~{E})-3-[3-(6-methyl-6-oxidanyl-heptyl)phenyl]pent-2-enylidene]cyclohexane-1,3-diol
E0E
E0E
Name:(1~{R},3~{S},5~{Z})-4-methylidene-5-[(~{E})-3-[3-(6-methyl-6-oxidanyl-heptyl)phenyl]hex-2-enylidene]cyclohexane-1,3-diol
Formula:C27 H40 O3
SMILES:CCCC(=CC=C1C[CH](O)C[CH](O)C1=C)c2cccc(CCCCCC(C)(C)O)c2
InChi:InChI=1S/C27H40O3/c1-5-10-22(14-15-23-18-25(28)19-26(29)20(23)2)24-13-9-12-21(17-24)11-7-6-8-16-27(3,4)30/h9,12-15,17,25-26,28-30H,2,5-8,10-11,16,18-19H2,1,3-4H3/b22-14+,23-15-/t25-,26+/m1/s1
Definition date:2018-02-08
Last modified:2018-05-11
Release date:2018-05-16
Identifier:(1~{R},3~{S},5~{Z})-4-methylidene-5-[(~{E})-3-[3-(6-methyl-6-oxidanyl-heptyl)phenyl]hex-2-enylidene]cyclohexane-1,3-diol
E6Q
E6Q
Name:3-phenyl-1~{H}-pyrrolo[3,4-g]indol-8-one
Formula:C16 H10 N2 O
SMILES:O=C1N=Cc2ccc3c([nH]cc3c4ccccc4)c12
InChi:InChI=1S/C16H10N2O/c19-16-14-11(8-18-16)6-7-12-13(9-17-15(12)14)10-4-2-1-3-5-10/h1-9,17H
Definition date:2018-02-21
Last modified:2018-05-11
Release date:2018-05-16
Identifier:3-phenyl-1~{H}-pyrrolo[3,4-g]indol-8-one
E6T
E6T
Name:3-(3-hydroxyphenyl)-1~{H}-pyrrolo[3,4-g]indol-8-one
Formula:C16 H10 N2 O2
SMILES:Oc1cccc(c1)c2c[nH]c3c2ccc4C=NC(=O)c34
InChi:InChI=1S/C16H10N2O2/c19-11-3-1-2-9(6-11)13-8-17-15-12(13)5-4-10-7-18-16(20)14(10)15/h1-8,17,19H
Definition date:2018-02-21
Last modified:2018-05-11
Release date:2018-05-16
Identifier:3-(3-hydroxyphenyl)-1~{H}-pyrrolo[3,4-g]indol-8-one
E6W
E6W
Name:2-bromanyl-3-phenyl-1~{H}-pyrrolo[3,4-g]indol-8-one
Formula:C16 H9 Br N2 O
SMILES:Brc1[nH]c2c(ccc3C=NC(=O)c23)c1c4ccccc4
InChi:InChI=1S/C16H9BrN2O/c17-15-12(9-4-2-1-3-5-9)11-7-6-10-8-18-16(20)13(10)14(11)19-15/h1-8,19H
Definition date:2018-02-21
Last modified:2018-05-11
Release date:2018-05-16
Identifier:2-bromanyl-3-phenyl-1~{H}-pyrrolo[3,4-g]indol-8-one
EKN
EKN
Name:(2~{S})-2-(2-azanylethylamino)butanedioic acid
Formula:C6 H12 N2 O4
SMILES:NCCN[CH](CC(O)=O)C(O)=O
InChi:InChI=1S/C6H12N2O4/c7-1-2-8-4(6(11)12)3-5(9)10/h4,8H,1-3,7H2,(H,9,10)(H,11,12)/t4-/m0/s1
Definition date:2018-03-26
Last modified:2018-05-11
Release date:2018-05-16
Identifier:(2~{S})-2-(2-azanylethylamino)butanedioic acid
EKQ
EKQ
Name:(2~{S})-2-[2-[[(2~{S})-1,4-bis(oxidanyl)-1,4-bis(oxidanylidene)butan-2-yl]amino]ethylamino]butanedioic acid
Formula:C10 H16 N2 O8
SMILES:OC(=O)C[CH](NCCN[CH](CC(O)=O)C(O)=O)C(O)=O
InChi:InChI=1S/C10H16N2O8/c13-7(14)3-5(9(17)18)11-1-2-12-6(10(19)20)4-8(15)16/h5-6,11-12H,1-4H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)/t5-,6-/m0/s1
Definition date:2018-03-26
Last modified:2018-05-11
Release date:2018-05-16
Identifier:(2~{S})-2-[2-[[(2~{S})-1,4-bis(oxidanyl)-1,4-bis(oxidanylidene)butan-2-yl]amino]ethylamino]butanedioic acid
8QF
8QF
Name:[(2~{S},3~{S},5~{S},6~{S},8~{S},9~{S},10~{R},13~{R},14~{R},17~{R})-17-[(2~{R})-6,6-dimethylheptan-2-yl]-10,13-dimethyl-2,3-disulfooxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1~{H}-cyclopenta[a]phenanthren-6-yl] hydrogen sulfate
Formula:C28 H50 O12 S3
SMILES:C[CH](CCCC(C)(C)C)[CH]1CC[CH]2[CH]3C[CH](O[S](O)(=O)=O)[CH]4C[CH](O[S](O)(=O)=O)[CH](C[C]4(C)[CH]3CC[C]12C)O[S](O)(=O)=O
InChi:InChI=1S/C28H50O12S3/c1-17(8-7-12-26(2,3)4)19-9-10-20-18-14-23(38-41(29,30)31)22-15-24(39-42(32,33)34)25(40-43(35,36)37)16-28(22,6)21(18)11-13-27(19,20)5/h17-25H,7-16H2,1-6H3,(H,29,30,31)(H,32,33,34)(H,35,36,37)/t17-,18+,19-,20-,21+,22-,23+,24+,25+,27-,28-/m1/s1
Definition date:2017-08-25
Last modified:2018-05-11
Release date:2018-05-16
Identifier:[(2~{S},3~{S},5~{S},6~{S},8~{S},9~{S},10~{R},13~{R},14~{R},17~{R})-17-[(2~{R})-6,6-dimethylheptan-2-yl]-10,13-dimethyl-2,3-disulfooxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1~{H}-cyclopenta[a]phenanthren-6-yl] hydrogen sulfate
EZA
EZA
Name:N-[(6aS,12S,15aS,17R,21R,23aS)-17,21-dimethyl-6,11,15,20,23-pentaoxooctadecahydro-2H,6H,11H,15H-pyrido[2,1-i]dipyrrolo[2,1-c:2',1'-l][1,4,7,10,13]oxatetraazacyclohexadecin-12-yl]-3,5-difluoro-Nalpha-[(2E)-hept-2-enoyl]-L-phenylalaninamide
Formula:C39 H52 F2 N6 O8
SMILES:C(Cc1cc(F)cc(c1)F)(C(=O)NC2C(N5C(C(N4C(C(NC(C(N3C(C(OC2)=O)CC(C3)C)=O)C)=O)CCCC4)=O)CCC5)=O)NC(C=[C@H]CCCC)=O
InChi:InChI=1S/C39H52F2N6O8/c1-4-5-6-7-13-33(48)43-28(19-25-17-26(40)20-27(41)18-25)34(49)44-29-22-55-39(54)32-16-23(2)21-47(32)36(51)24(3)42-35(50)30-11-8-9-14-45(30)38(53)31-12-10-15-46(31)37(29)52/h7,13,17-18,20,23-24,28-32H,4-6,8-12,14-16,19,21-22H2,1-3H3,(H,42,50)(H,43,48)(H,44,49)/b13-7+/t23-,24-,28+,29+,30+,31+,32+/m1/s1
Definition date:2018-02-15
Last modified:2018-05-11
Release date:2018-05-16
Identifier:N-[(6aS,12S,15aS,17R,21R,23aS)-17,21-dimethyl-6,11,15,20,23-pentaoxooctadecahydro-2H,6H,11H,15H-pyrido[2,1-i]dipyrrolo[2,1-c:2',1'-l][1,4,7,10,13]oxatetraazacyclohexadecin-12-yl]-3,5-difluoro-Nalpha-[(2E)-hept-2-enoyl]-L-phenylalaninamide
F5J
F5J
Name:7-[(5R)-5-C-phenyl-beta-D-ribofuranosyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
Formula:C17 H18 N4 O4
SMILES:c2cc1c(ncnc1n2C4C(C(O)C(C(c3ccccc3)O)O4)O)N
InChi:InChI=1S/C17H18N4O4/c18-15-10-6-7-21(16(10)20-8-19-15)17-13(24)12(23)14(25-17)11(22)9-4-2-1-3-5-9/h1-8,11-14,17,22-24H,(H2,18,19,20)/t11-,12+,13-,14-,17-/m1/s1
Definition date:2018-02-28
Last modified:2018-05-11
Release date:2018-05-16
Identifier:7-[(5R)-5-C-phenyl-beta-D-ribofuranosyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
FGJ
FGJ
Name:(2R)-3-hydroxypropane-1,2-diyl dihexanoate
Formula:C15 H28 O5
SMILES:C(CCCC)C(OCC(CO)OC(=O)CCCCC)=O
InChi:InChI=1S/C15H28O5/c1-3-5-7-9-14(17)19-12-13(11-16)20-15(18)10-8-6-4-2/h13,16H,3-12H2,1-2H3/t13-/m1/s1
Definition date:2018-03-29
Last modified:2018-05-11
Release date:2018-05-16
Identifier:(2R)-3-hydroxypropane-1,2-diyl dihexanoate
G3M
G3M
Name:(3S)-N~6~-carbamimidoyl-3-hydroxy-L-lysine
Formula:C7 H16 N4 O3
SMILES:O=C(O)C(C(O)CCCNC(=N)N)N
InChi:InChI=1S/C7H16N4O3/c8-5(6(13)14)4(12)2-1-3-11-7(9)10/h4-5,12H,1-3,8H2,(H,13,14)(H4,9,10,11)/t4-,5-/m0/s1
Definition date:2018-05-03
Last modified:2018-05-11
Release date:2018-05-16
Identifier:(3S)-N~6~-carbamimidoyl-3-hydroxy-L-lysine

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