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X00
X00
Name:{(1,1,3,3-tetramethyldisiloxane-1,3-diyl)bis[5-(methylsulfanyl)benzene-3,1-diyl]}bis({4-[3-(aminomethyl)phenyl]piperidin-1-yl}methanone)
Formula:C44 H58 N4 O3 S2 Si2
SMILES:O=C(c1cc(cc(SC)c1)[Si](O[Si](c4cc(C(=O)N3CCC(c2cccc(c2)CN)CC3)cc(SC)c4)(C)C)(C)C)N6CCC(c5cccc(c5)CN)CC6
InChi:InChI=1S/C44H58N4O3S2Si2/c1-52-39-23-37(43(49)47-17-13-33(14-18-47)35-11-7-9-31(21-35)29-45)25-41(27-39)54(3,4)51-55(5,6)42-26-38(24-40(28-42)53-2)44(50)48-19-15-34(16-20-48)36-12-8-10-32(22-36)30-46/h7-12,21-28,33-34H,13-20,29-30,45-46H2,1-6H3
Definition date:2013-09-17
Last modified:2015-03-13
Release date:2015-03-18
Identifier:{(1,1,3,3-tetramethyldisiloxane-1,3-diyl)bis[5-(methylsulfanyl)benzene-3,1-diyl]}bis({4-[3-(aminomethyl)phenyl]piperidin-1-yl}methanone)
ZHN
ZHN
Name:pentyl (3,5-dihydroxy-2-nonanoylphenyl)acetate
Formula:C22 H34 O5
SMILES:O=C(c1c(cc(O)cc1O)CC(=O)OCCCCC)CCCCCCCC
InChi:InChI=1S/C22H34O5/c1-3-5-7-8-9-10-12-19(24)22-17(14-18(23)16-20(22)25)15-21(26)27-13-11-6-4-2/h14,16,23,25H,3-13,15H2,1-2H3
Definition date:2013-12-05
Last modified:2015-03-13
Release date:2015-03-18
Identifier:pentyl (3,5-dihydroxy-2-nonanoylphenyl)acetate
JH5
JH5
Name:1-benzyl-4-(benzylamino)-1H-1,2,4-triazol-4-ium
Formula:C16 H17 N4
SMILES:n1c[n+](cn1Cc2ccccc2)NCc3ccccc3
InChi:InChI=1S/C16H17N4/c1-3-7-15(8-4-1)11-17-20-13-18-19(14-20)12-16-9-5-2-6-10-16/h1-10,13-14,17H,11-12H2/q+1
Definition date:2015-01-26
Last modified:2015-03-13
Release date:2015-03-18
Identifier:1-benzyl-4-(benzylamino)-1H-1,2,4-triazol-4-ium
3E8
3E8
Name:3-[1-(3-{5-[(1-methylpiperidin-4-yl)methoxy]pyrimidin-2-yl}benzyl)-6-oxo-1,6-dihydropyridazin-3-yl]benzonitrile
Formula:C29 H28 N6 O2
SMILES:N#Cc5cccc(C1=NN(C(=O)C=C1)Cc4cc(c3ncc(OCC2CCN(C)CC2)cn3)ccc4)c5
InChi:InChI=1S/C29H28N6O2/c1-34-12-10-21(11-13-34)20-37-26-17-31-29(32-18-26)25-7-3-5-23(15-25)19-35-28(36)9-8-27(33-35)24-6-2-4-22(14-24)16-30/h2-9,14-15,17-18,21H,10-13,19-20H2,1H3
Definition date:2014-08-11
Last modified:2015-03-13
Release date:2015-03-18
Identifier:3-[1-(3-{5-[(1-methylpiperidin-4-yl)methoxy]pyrimidin-2-yl}benzyl)-6-oxo-1,6-dihydropyridazin-3-yl]benzonitrile
2Y6
2Y6
Name:N-[(R)-(2-chlorophenyl){7-[4-(2-hydroxypropan-2-yl)pyridin-2-yl]-1-benzothiophen-2-yl}methyl]cyclopropanesulfonamide
Formula:C26 H25 Cl N2 O3 S2
SMILES:Clc1ccccc1C(c3sc2c(cccc2c3)c4nccc(c4)C(O)(C)C)NS(=O)(=O)C5CC5
InChi:InChI=1S/C26H25ClN2O3S2/c1-26(2,30)17-12-13-28-22(15-17)20-8-5-6-16-14-23(33-25(16)20)24(19-7-3-4-9-21(19)27)29-34(31,32)18-10-11-18/h3-9,12-15,18,24,29-30H,10-11H2,1-2H3/t24-/m1/s1
Definition date:2014-04-10
Last modified:2015-03-13
Release date:2015-03-18
Identifier:N-[(R)-(2-chlorophenyl){7-[4-(2-hydroxypropan-2-yl)pyridin-2-yl]-1-benzothiophen-2-yl}methyl]cyclopropanesulfonamide
CJP
CJP
Name:1-[2-(2,4-dichlorophenyl)-1-(methylsulfonyl)-1H-indol-3-yl]methanamine
Formula:C16 H14 Cl2 N2 O2 S
SMILES:Clc3ccc(c2c(c1ccccc1n2S(=O)(=O)C)CN)c(Cl)c3
InChi:InChI=1S/C16H14Cl2N2O2S/c1-23(21,22)20-15-5-3-2-4-11(15)13(9-19)16(20)12-7-6-10(17)8-14(12)18/h2-8H,9,19H2,1H3
Definition date:2014-04-03
Last modified:2015-03-13
Release date:2015-03-18
Identifier:1-[2-(2,4-dichlorophenyl)-1-(methylsulfonyl)-1H-indol-3-yl]methanamine
3EH
3EH
Name:3-(diethylamino)propyl (3-{[5-(3,4-dimethoxyphenyl)-2-oxo-2H-1,3,4-thiadiazin-3(6H)-yl]methyl}phenyl)carbamate
Formula:C26 H34 N4 O5 S
SMILES:O=C(OCCCN(CC)CC)Nc1cccc(c1)CN3N=C(c2cc(OC)c(OC)cc2)CSC3=O
InChi:InChI=1S/C26H34N4O5S/c1-5-29(6-2)13-8-14-35-25(31)27-21-10-7-9-19(15-21)17-30-26(32)36-18-22(28-30)20-11-12-23(33-3)24(16-20)34-4/h7,9-12,15-16H,5-6,8,13-14,17-18H2,1-4H3,(H,27,31)
Definition date:2014-08-12
Last modified:2015-03-13
Release date:2015-03-18
Identifier:3-(diethylamino)propyl (3-{[5-(3,4-dimethoxyphenyl)-2-oxo-2H-1,3,4-thiadiazin-3(6H)-yl]methyl}phenyl)carbamate
3FE
3FE
Name:3-[4-(morpholin-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]benzonitrile
Formula:C17 H15 N5 O
SMILES:N#Cc1cccc(c1)c3c2c(ncnc2nc3)N4CCOCC4
InChi:InChI=1S/C17H15N5O/c18-9-12-2-1-3-13(8-12)14-10-19-16-15(14)17(21-11-20-16)22-4-6-23-7-5-22/h1-3,8,10-11H,4-7H2,(H,19,20,21)
Definition date:2014-08-07
Last modified:2015-03-13
Release date:2015-03-18
Identifier:3-[4-(morpholin-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]benzonitrile
3JA
3JA
Name:5-(1-methyl-1H-pyrazol-4-yl)-4-(morpholin-4-yl)-7H-pyrrolo[2,3-d]pyrimidine
Formula:C14 H16 N6 O
SMILES:n1cnc4c(c1N2CCOCC2)c(c3cn(nc3)C)cn4
InChi:InChI=1S/C14H16N6O/c1-19-8-10(6-18-19)11-7-15-13-12(11)14(17-9-16-13)20-2-4-21-5-3-20/h6-9H,2-5H2,1H3,(H,15,16,17)
Definition date:2014-08-25
Last modified:2015-03-13
Release date:2015-03-18
Identifier:5-(1-methyl-1H-pyrazol-4-yl)-4-(morpholin-4-yl)-7H-pyrrolo[2,3-d]pyrimidine
3JB
3JB
Name:3-{4-[(2R)-2-(5-methyl-1,2,4-oxadiazol-3-yl)morpholin-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-5-yl}benzonitrile
Formula:C20 H17 N7 O2
SMILES:N#Cc1cccc(c1)c5c2c(ncnc2N4CCOC(c3nc(on3)C)C4)nc5
InChi:InChI=1S/C20H17N7O2/c1-12-25-18(26-29-12)16-10-27(5-6-28-16)20-17-15(9-22-19(17)23-11-24-20)14-4-2-3-13(7-14)8-21/h2-4,7,9,11,16H,5-6,10H2,1H3,(H,22,23,24)/t16-/m1/s1
Definition date:2014-08-25
Last modified:2015-03-13
Release date:2015-03-18
Identifier:3-{4-[(2R)-2-(5-methyl-1,2,4-oxadiazol-3-yl)morpholin-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-5-yl}benzonitrile
3O8
3O8
Name:1-amino-5,8-dihydroxy-4-({2-[(2-hydroxyethyl)amino]ethyl}amino)anthracene-9,10-dione
Formula:C18 H19 N3 O5
SMILES:O=C2c1c(c(NCCNCCO)ccc1N)C(=O)c3c2c(O)ccc3O
InChi:InChI=1S/C18H19N3O5/c19-9-1-2-10(21-6-5-20-7-8-22)14-13(9)17(25)15-11(23)3-4-12(24)16(15)18(14)26/h1-4,20-24H,5-8,19H2
Definition date:2014-09-29
Last modified:2015-03-13
Release date:2015-03-18
Identifier:1-amino-5,8-dihydroxy-4-({2-[(2-hydroxyethyl)amino]ethyl}amino)anthracene-9,10-dione
3OA
3OA
Name:1,4-dihydroxy-5,8-bis{[2-(2-hydroxyethoxy)ethyl]amino}anthracene-9,10-dione
Formula:C22 H26 N2 O8
SMILES:O=C2c1c(c(NCCOCCO)ccc1NCCOCCO)C(=O)c3c2c(O)ccc3O
InChi:InChI=1S/C22H26N2O8/c25-7-11-31-9-5-23-13-1-2-14(24-6-10-32-12-8-26)18-17(13)21(29)19-15(27)3-4-16(28)20(19)22(18)30/h1-4,23-28H,5-12H2
Definition date:2014-09-30
Last modified:2015-03-13
Release date:2015-03-18
Identifier:1,4-dihydroxy-5,8-bis{[2-(2-hydroxyethoxy)ethyl]amino}anthracene-9,10-dione
3OK
3OK
Name:1,4-bis[(2-aminoethyl)amino]-5,8-dihydroxyanthracene-9,10-dione
Formula:C18 H20 N4 O4
SMILES:O=C2c1c(c(NCCN)ccc1NCCN)C(=O)c3c2c(O)ccc3O
InChi:InChI=1S/C18H20N4O4/c19-5-7-21-9-1-2-10(22-8-6-20)14-13(9)17(25)15-11(23)3-4-12(24)16(15)18(14)26/h1-4,21-24H,5-8,19-20H2
Definition date:2014-09-30
Last modified:2015-03-13
Release date:2015-03-18
Identifier:1,4-bis[(2-aminoethyl)amino]-5,8-dihydroxyanthracene-9,10-dione
3SM
3SM
Name:2-methoxy-N-({6-[1-methyl-4-(methylamino)-1,6-dihydroimidazo[4,5-d]pyrrolo[2,3-b]pyridin-7-yl]pyridin-2-yl}methyl)acetamide
Formula:C19 H21 N7 O2
SMILES:O=C(NCc4nc(c3nc2nc(c1ncn(c1c2c3)C)NC)ccc4)COC
InChi:InChI=1S/C19H21N7O2/c1-20-19-16-17(26(2)10-22-16)12-7-14(24-18(12)25-19)13-6-4-5-11(23-13)8-21-15(27)9-28-3/h4-7,10H,8-9H2,1-3H3,(H,21,27)(H2,20,24,25)
Definition date:2014-10-17
Last modified:2015-03-13
Release date:2015-03-18
Identifier:2-methoxy-N-({6-[1-methyl-4-(methylamino)-1,6-dihydroimidazo[4,5-d]pyrrolo[2,3-b]pyridin-7-yl]pyridin-2-yl}methyl)acetamide
4B5
4B5
Name:N-{(2R,4S,5S)-2-benzyl-5-[(tert-butoxycarbonyl)amino]-4-hydroxy-6-phenylhexanoyl}-L-leucyl-L-phenylalaninamide
Formula:C39 H52 N4 O6
SMILES:O=C(N)C(NC(=O)C(NC(=O)C(Cc1ccccc1)CC(O)C(NC(=O)OC(C)(C)C)Cc2ccccc2)CC(C)C)Cc3ccccc3
InChi:InChI=1S/C39H52N4O6/c1-26(2)21-33(37(47)41-32(35(40)45)24-29-19-13-8-14-20-29)42-36(46)30(22-27-15-9-6-10-16-27)25-34(44)31(23-28-17-11-7-12-18-28)43-38(48)49-39(3,4)5/h6-20,26,30-34,44H,21-25H2,1-5H3,(H2,40,45)(H,41,47)(H,42,46)(H,43,48)/t30-,31+,32+,33+,34+/m1/s1
Definition date:2015-02-24
Last modified:2015-03-13
Release date:2015-03-18
Identifier:N-{(2R,4S,5S)-2-benzyl-5-[(tert-butoxycarbonyl)amino]-4-hydroxy-6-phenylhexanoyl}-L-leucyl-L-phenylalaninamide
2A4
2A4
Name:(2R,4S)-N,N'-bis[3-({4-[3-(aminomethyl)phenyl]piperidin-1-yl}carbonyl)phenyl]-4-hydroxy-2-(2-hydroxypropan-2-yl)-5,5-dimethyl-1,3-dioxolane-2,4-dicarboxamide
Formula:C48 H58 N6 O8
SMILES:O=C(Nc3cc(C(=O)N2CCC(c1cccc(c1)CN)CC2)ccc3)C4(OC(C(O)(O4)C(=O)Nc7cc(C(=O)N6CCC(c5cccc(c5)CN)CC6)ccc7)(C)C)C(O)(C)C
InChi:InChI=1S/C48H58N6O8/c1-45(2,59)48(44(58)52-40-16-8-14-38(28-40)42(56)54-23-19-34(20-24-54)36-12-6-10-32(26-36)30-50)61-46(3,4)47(60,62-48)43(57)51-39-15-7-13-37(27-39)41(55)53-21-17-33(18-22-53)35-11-5-9-31(25-35)29-49/h5-16,25-28,33-34,59-60H,17-24,29-30,49-50H2,1-4H3,(H,51,57)(H,52,58)/t47-,48+/m1/s1
Definition date:2013-09-16
Last modified:2015-03-13
Release date:2015-03-18
Identifier:(2R,4S)-N,N'-bis[3-({4-[3-(aminomethyl)phenyl]piperidin-1-yl}carbonyl)phenyl]-4-hydroxy-2-(2-hydroxypropan-2-yl)-5,5-dimethyl-1,3-dioxolane-2,4-dicarboxamide
2AJ
2AJ
Name:[(1,1,3,3-tetramethyldisiloxane-1,3-diyl)di-1-benzofuran-3,5-diyl]bis({4-[3-(aminomethyl)phenyl]piperidin-1-yl}methanone)
Formula:C46 H54 N4 O5 Si2
SMILES:O=C(N2CCC(c1cccc(c1)CN)CC2)c3ccc4occ(c4c3)[Si](O[Si](c5c6cc(ccc6oc5)C(=O)N8CCC(c7cccc(c7)CN)CC8)(C)C)(C)C
InChi:InChI=1S/C46H54N4O5Si2/c1-56(2,43-29-53-41-13-11-37(25-39(41)43)45(51)49-19-15-33(16-20-49)35-9-5-7-31(23-35)27-47)55-57(3,4)44-30-54-42-14-12-38(26-40(42)44)46(52)50-21-17-34(18-22-50)36-10-6-8-32(24-36)28-48/h5-14,23-26,29-30,33-34H,15-22,27-28,47-48H2,1-4H3
Definition date:2013-09-16
Last modified:2015-03-13
Release date:2015-03-18
Identifier:[(1,1,3,3-tetramethyldisiloxane-1,3-diyl)di-1-benzofuran-3,5-diyl]bis({4-[3-(aminomethyl)phenyl]piperidin-1-yl}methanone)
2AV
2AV
Name:[(1,1,3,3-tetramethyldisiloxane-1,3-diyl)di-1-benzothiene-4,2-diyl]bis({4-[3-(aminomethyl)phenyl]piperidin-1-yl}methanone)
Formula:C46 H54 N4 O3 S2 Si2
SMILES:O=C(N2CCC(c1cccc(c1)CN)CC2)c4sc3cccc(c3c4)[Si](O[Si](c5cccc6sc(cc56)C(=O)N8CCC(c7cccc(c7)CN)CC8)(C)C)(C)C
InChi:InChI=1S/C46H54N4O3S2Si2/c1-56(2,43-15-7-13-39-37(43)27-41(54-39)45(51)49-21-17-33(18-22-49)35-11-5-9-31(25-35)29-47)53-57(3,4)44-16-8-14-40-38(44)28-42(55-40)46(52)50-23-19-34(20-24-50)36-12-6-10-32(26-36)30-48/h5-16,25-28,33-34H,17-24,29-30,47-48H2,1-4H3
Definition date:2013-09-16
Last modified:2015-03-13
Release date:2015-03-18
Identifier:[(1,1,3,3-tetramethyldisiloxane-1,3-diyl)di-1-benzothiene-4,2-diyl]bis({4-[3-(aminomethyl)phenyl]piperidin-1-yl}methanone)
DE2
DE2
Name:1-deoxy-L-erythrulose
Formula:C4 H8 O3
SMILES:O=C(C)C(O)CO
InChi:InChI=1S/C4H8O3/c1-3(6)4(7)2-5/h4-5,7H,2H2,1H3/t4-/m0/s1
Definition date:2014-09-22
Last modified:2015-03-13
Release date:2015-03-18
Identifier:(3S)-3,4-dihydroxybutan-2-one
IL5
IL5
Name:3-oxo-2,3-dihydro-1,2-benzothiazole-6-sulfonamide 1,1-dioxide
Formula:C7 H6 N2 O5 S2
SMILES:O=S(=O)(c1ccc2c(c1)S(=O)(=O)NC2=O)N
InChi:InChI=1S/C7H6N2O5S2/c8-15(11,12)4-1-2-5-6(3-4)16(13,14)9-7(5)10/h1-3H,(H,9,10)(H2,8,11,12)
Definition date:2014-12-22
Last modified:2015-03-13
Release date:2015-03-18
Identifier:3-oxo-2,3-dihydro-1,2-benzothiazole-6-sulfonamide 1,1-dioxide
3TW
3TW
Name:4-{4-[6-(2-methoxyethoxy)quinolin-2-yl]-1H-1,2,3-triazol-1-yl}phenol
Formula:C20 H18 N4 O3
SMILES:n2nn(c1ccc(O)cc1)cc2c3nc4c(cc3)cc(OCCOC)cc4
InChi:InChI=1S/C20H18N4O3/c1-26-10-11-27-17-7-9-18-14(12-17)2-8-19(21-18)20-13-24(23-22-20)15-3-5-16(25)6-4-15/h2-9,12-13,25H,10-11H2,1H3
Definition date:2014-10-24
Last modified:2015-03-06
Release date:2015-03-11
Identifier:4-{4-[6-(2-methoxyethoxy)quinolin-2-yl]-1H-1,2,3-triazol-1-yl}phenol
3TX
3TX
Name:4-[4-(quinolin-2-yl)-1H-1,2,3-triazol-1-yl]phenol
Formula:C17 H12 N4 O
SMILES:n2nn(c1ccc(O)cc1)cc2c3nc4c(cc3)cccc4
InChi:InChI=1S/C17H12N4O/c22-14-8-6-13(7-9-14)21-11-17(19-20-21)16-10-5-12-3-1-2-4-15(12)18-16/h1-11,22H
Definition date:2014-10-24
Last modified:2015-03-06
Release date:2015-03-11
Identifier:4-[4-(quinolin-2-yl)-1H-1,2,3-triazol-1-yl]phenol
ZNN
ZNN
Name:N-(4-aminobutyl)-2-azidoacetamide
Formula:C6 H13 N5 O
SMILES:[N-]=[N+]=NCC(=O)NCCCCN
InChi:InChI=1S/C6H13N5O/c7-3-1-2-4-9-6(12)5-10-11-8/h1-5,7H2,(H,9,12)
Definition date:2013-10-09
Last modified:2015-03-06
Release date:2015-03-11
Identifier:N-(4-aminobutyl)-2-azidoacetamide
43C
43C
Name:4-{1-[2-(4-methyl-1H-1,2,3-triazol-1-yl)ethyl]-4-phenyl-1H-imidazol-5-yl}benzonitrile
Formula:C21 H18 N6
SMILES:N#Cc1ccc(cc1)c3n(cnc3c2ccccc2)CCn4nnc(c4)C
InChi:InChI=1S/C21H18N6/c1-16-14-27(25-24-16)12-11-26-15-23-20(18-5-3-2-4-6-18)21(26)19-9-7-17(13-22)8-10-19/h2-10,14-15H,11-12H2,1H3
Definition date:2015-01-25
Last modified:2015-03-06
Release date:2015-03-11
Identifier:4-{1-[2-(4-methyl-1H-1,2,3-triazol-1-yl)ethyl]-4-phenyl-1H-imidazol-5-yl}benzonitrile
43D
43D
Name:4-{4-(1-methyl-1H-pyrazol-4-yl)-1-[2-(4-methyl-1H-1,2,3-triazol-1-yl)ethyl]-1H-imidazol-5-yl}benzonitrile
Formula:C19 H18 N8
SMILES:N#Cc1ccc(cc1)c3n(cnc3c2cn(nc2)C)CCn4nnc(c4)C
InChi:InChI=1S/C19H18N8/c1-14-11-27(24-23-14)8-7-26-13-21-18(17-10-22-25(2)12-17)19(26)16-5-3-15(9-20)4-6-16/h3-6,10-13H,7-8H2,1-2H3
Definition date:2015-01-25
Last modified:2015-03-06
Release date:2015-03-11
Identifier:4-{4-(1-methyl-1H-pyrazol-4-yl)-1-[2-(4-methyl-1H-1,2,3-triazol-1-yl)ethyl]-1H-imidazol-5-yl}benzonitrile

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