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4BV
4BV
Name:N-(1,3-dimethyl-2-oxo-6-{3-[(3S)-tetrahydrofuran-3-ylmethoxy]phenoxy}-2,3-dihydro-1H-benzimidazol-5-yl)-1-methyl-1H-imidazole-4-sulfonamide
Formula:C24 H27 N5 O6 S
SMILES:O=S(=O)(c1ncn(c1)C)Nc4cc5c(cc4Oc3cc(OCC2CCOC2)ccc3)N(C(=O)N5C)C
InChi:InChI=1S/C24H27N5O6S/c1-27-12-23(25-15-27)36(31,32)26-19-10-20-21(29(3)24(30)28(20)2)11-22(19)35-18-6-4-5-17(9-18)34-14-16-7-8-33-13-16/h4-6,9-12,15-16,26H,7-8,13-14H2,1-3H3/t16-/m0/s1
Definition date:2015-02-25
Last modified:2015-06-19
Release date:2015-06-24
Identifier:N-(1,3-dimethyl-2-oxo-6-{3-[(3S)-tetrahydrofuran-3-ylmethoxy]phenoxy}-2,3-dihydro-1H-benzimidazol-5-yl)-1-methyl-1H-imidazole-4-sulfonamide
4C1
4C1
Name:N-(6-{3-[4-(dimethylamino)butoxy]-5-propoxyphenoxy}-1,3-dimethyl-2-oxo-2,3-dihydro-1H-benzimidazol-5-yl)-3,4-dimethoxybenzenesulfonamide
Formula:C32 H42 N4 O8 S
SMILES:O=S(=O)(c1cc(OC)c(OC)cc1)Nc3cc4c(cc3Oc2cc(OCCC)cc(OCCCCN(C)C)c2)N(C(=O)N4C)C
InChi:InChI=1S/C32H42N4O8S/c1-8-14-42-22-16-23(43-15-10-9-13-34(2)3)18-24(17-22)44-30-21-28-27(35(4)32(37)36(28)5)20-26(30)33-45(38,39)25-11-12-29(40-6)31(19-25)41-7/h11-12,16-21,33H,8-10,13-15H2,1-7H3
Definition date:2015-02-25
Last modified:2015-06-19
Release date:2015-06-24
Identifier:N-(6-{3-[4-(dimethylamino)butoxy]-5-propoxyphenoxy}-1,3-dimethyl-2-oxo-2,3-dihydro-1H-benzimidazol-5-yl)-3,4-dimethoxybenzenesulfonamide
4CN
4CN
Name:1-methyl-5-(2-methyl-1,3-thiazol-4-yl)-1,3-dihydro-2H-indol-2-one
Formula:C13 H12 N2 O S
SMILES:Cc1scc(n1)c3cc2CC(N(c2cc3)C)=O
InChi:InChI=1S/C13H12N2OS/c1-8-14-11(7-17-8)9-3-4-12-10(5-9)6-13(16)15(12)2/h3-5,7H,6H2,1-2H3
Definition date:2015-02-27
Last modified:2015-06-19
Release date:2015-06-24
Identifier:1-methyl-5-(2-methyl-1,3-thiazol-4-yl)-1,3-dihydro-2H-indol-2-one
H49
H49
Name:(S)-N-(3-(((Pyrrolidin-2-ylmethyl)amino)methyl)phenyl)thiophene-2-carboximidamide
Formula:C17 H22 N4 S
SMILES:N=C(Nc1cccc(CNC[CH]2CCCN2)c1)c3sccc3
InChi:InChI=1S/C17H22N4S/c18-17(16-7-3-9-22-16)21-14-5-1-4-13(10-14)11-19-12-15-6-2-8-20-15/h1,3-5,7,9-10,15,19-20H,2,6,8,11-12H2,(H2,18,21)/t15-/m0/s1
Definition date:2015-03-22
Last modified:2015-06-19
Release date:2015-06-24
Identifier:N-[3-[[[(2S)-pyrrolidin-2-yl]methylamino]methyl]phenyl]thiophene-2-carboximidamide
H6D
H6D
Name:4-[(R)-methylsulfinyl]-2-oxo-6-[3-(trifluoromethoxy)phenyl]-1,2-dihydropyridine-3-carbonitrile
Formula:C14 H9 F3 N2 O3 S
SMILES:N#CC2=C(C=C(c1cccc(OC(F)(F)F)c1)NC2=O)S(=O)C
InChi:InChI=1S/C14H9F3N2O3S/c1-23(21)12-6-11(19-13(20)10(12)7-18)8-3-2-4-9(5-8)22-14(15,16)17/h2-6H,1H3,(H,19,20)/t23-/m1/s1
Definition date:2014-05-30
Last modified:2015-06-19
Release date:2015-06-24
Identifier:4-[(R)-methylsulfinyl]-2-oxo-6-[3-(trifluoromethoxy)phenyl]-1,2-dihydropyridine-3-carbonitrile
35N
35N
Name:Copper(II) tetrapyrrole
Formula:C16 H16 Cu N4
SMILES:c1ccn(c1)[Cu](n2cccc2)(n3cccc3)n4cccc4
InChi:InChI=1S/4C4H4N.Cu/c4*1-2-4-5-3-1
Definition date:2014-06-19
Last modified:2015-06-15
Release date:2015-06-10
Identifier:tetra(pyrrol-1-yl)copper
XJO
XJO
Name:(3R,4S,5S,7R,9E,11R,12R)-12-ethyl-3,5,7,11-tetramethyl-2,8-dioxooxacyclododec-9-en-4-yl 2-[(dimethylamino)methyl]benzoate
Formula:C27 H39 N O5
SMILES:O=C2OC(C(C=CC(=O)C(CC(C)C(OC(=O)c1ccccc1CN(C)C)C2C)C)C)CC
InChi:InChI=1S/C27H39NO5/c1-8-24-17(2)13-14-23(29)18(3)15-19(4)25(20(5)26(30)32-24)33-27(31)22-12-10-9-11-21(22)16-28(6)7/h9-14,17-20,24-25H,8,15-16H2,1-7H3/b14-13+/t17-,18-,19+,20-,24-,25+/m1/s1
Definition date:2014-05-22
Last modified:2015-06-12
Release date:2015-06-17
Identifier:(3R,4S,5S,7R,9E,11R,12R)-12-ethyl-3,5,7,11-tetramethyl-2,8-dioxooxacyclododec-9-en-4-yl 2-[(dimethylamino)methyl]benzoate
S2I
S2I
Name:3-[[2-pyridin-2-yl-6-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)pyrimidin-4-yl]amino]propan-1-ol
Formula:C22 H25 N5 O
SMILES:OCCCNc1cc(nc(n1)c2ccccn2)N3CCc4ccccc4CC3
InChi:InChI=1S/C22H25N5O/c28-15-5-12-24-20-16-21(26-22(25-20)19-8-3-4-11-23-19)27-13-9-17-6-1-2-7-18(17)10-14-27/h1-4,6-8,11,16,28H,5,9-10,12-15H2,(H,24,25,26)
Definition date:2015-05-01
Last modified:2015-06-12
Release date:2015-06-17
Identifier:3-[[2-pyridin-2-yl-6-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)pyrimidin-4-yl]amino]propan-1-ol
TSJ
TSJ
Name:3-methyl-4-({3-[3-methyl-5-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl}carbamoyl)benzoic acid
Formula:C20 H16 F3 N3 O3
SMILES:FC(F)(F)c1cc(cc(c1)C)c2cc(nn2)NC(=O)c3c(cc(cc3)C(=O)O)C
InChi:InChI=1S/C20H16F3N3O3/c1-10-5-13(8-14(6-10)20(21,22)23)16-9-17(26-25-16)24-18(27)15-4-3-12(19(28)29)7-11(15)2/h3-9H,1-2H3,(H,28,29)(H2,24,25,26,27)
Definition date:2015-05-28
Last modified:2015-06-12
Release date:2015-06-17
Identifier:3-methyl-4-({3-[3-methyl-5-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl}carbamoyl)benzoic acid
TTJ
TTJ
Name:(2R)-N-[3-(3,5-dimethylphenyl)-1H-pyrazol-5-yl]-1,4-dioxane-2-carboxamide
Formula:C16 H19 N3 O3
SMILES:C1OCCOC1C(=O)Nc2cc(nn2)c3cc(C)cc(c3)C
InChi:InChI=1S/C16H19N3O3/c1-10-5-11(2)7-12(6-10)13-8-15(19-18-13)17-16(20)14-9-21-3-4-22-14/h5-8,14H,3-4,9H2,1-2H3,(H2,17,18,19,20)/t14-/m1/s1
Definition date:2015-05-28
Last modified:2015-06-12
Release date:2015-06-17
Identifier:(2R)-N-[3-(3,5-dimethylphenyl)-1H-pyrazol-5-yl]-1,4-dioxane-2-carboxamide
WCP
WCP
Name:(4R)-3-fluoro-4-hydroxy-4-{[(1r,4R)-4-{[(3-oxo-3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-6-yl)methyl]amino}-2-oxabicyclo[2.2.2]oct-1-yl]methyl}-4,5-dihydro-7H-pyrrolo[3,2,1-de][1,5]naphthyridin-7-one
Formula:C26 H26 F N5 O5
SMILES:O=C5C=Cc7ncc(c6C(O)(CC21OCC(CC1)(CC2)NCc4nc3NC(=O)COc3cc4)CN5c67)F
InChi:InChI=1S/C26H26FN5O5/c27-16-10-28-17-2-4-20(34)32-13-26(35,21(16)22(17)32)12-25-7-5-24(6-8-25,14-37-25)29-9-15-1-3-18-23(30-15)31-19(33)11-36-18/h1-4,10,29,35H,5-9,11-14H2,(H,30,31,33)/t24-,25-,26-/m0/s1
Definition date:2015-06-02
Last modified:2015-06-12
Release date:2015-06-17
Identifier:(4R)-3-fluoro-4-hydroxy-4-{[(1r,4R)-4-{[(3-oxo-3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-6-yl)methyl]amino}-2-oxabicyclo[2.2.2]oct-1-yl]methyl}-4,5-dihydro-7H-pyrrolo[3,2,1-de][1,5]naphthyridin-7-one
45S
45S
Name:N-[2-(aminomethyl)-5-chlorobenzyl]-1-[(5-methyl-1H-pyrrol-2-yl)carbonyl]-L-prolinamide
Formula:C19 H23 Cl N4 O2
SMILES:C(c1ccc(C)n1)(=O)N2C(CCC2)C(=O)NCc3c(ccc(Cl)c3)CN
InChi:InChI=1S/C19H23ClN4O2/c1-12-4-7-16(23-12)19(26)24-8-2-3-17(24)18(25)22-11-14-9-15(20)6-5-13(14)10-21/h4-7,9,17,23H,2-3,8,10-11,21H2,1H3,(H,22,25)/t17-/m0/s1
Definition date:2015-02-26
Last modified:2015-06-12
Release date:2015-06-17
Identifier:N-[2-(aminomethyl)-5-chlorobenzyl]-1-[(5-methyl-1H-pyrrol-2-yl)carbonyl]-L-prolinamide
JAD
JAD
Name:2-chloro-4-[(3S,3aS,4S)-4-hydroxy-3-methoxy-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-b]pyrazol-2-yl]-3-methylbenzonitrile
Formula:C15 H16 Cl N3 O2
SMILES:N#Cc3ccc(C2=NN1CCC(O)C1C2OC)c(c3Cl)C
InChi:InChI=1S/C15H16ClN3O2/c1-8-10(4-3-9(7-17)12(8)16)13-15(21-2)14-11(20)5-6-19(14)18-13/h3-4,11,14-15,20H,5-6H2,1-2H3/t11-,14-,15+/m0/s1
Definition date:2014-07-04
Last modified:2015-06-12
Release date:2015-06-17
Identifier:2-chloro-4-[(3S,3aS,4S)-4-hydroxy-3-methoxy-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-b]pyrazol-2-yl]-3-methylbenzonitrile
KP3
KP3
Name:5'-O-({1-[(2E)-4-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1,3-dihydro-2-benzofuran-5-yl)-2-methylbut-2-en-1-yl]-1H-1,2,3-triazol-4-yl}methyl)adenosine
Formula:C28 H32 N8 O8
SMILES:O=C2c1c(O)c(c(c(c1CO2)C)OC)CC=C(/C)Cn3cc(nn3)COCC6C(O)C(C(n4cnc5c4ncnc5N)O6)O
InChi:InChI=1S/C28H32N8O8/c1-13(4-5-16-21(37)19-17(9-43-28(19)40)14(2)24(16)41-3)6-35-7-15(33-34-35)8-42-10-18-22(38)23(39)27(44-18)36-12-32-20-25(29)30-11-31-26(20)36/h4,7,11-12,18,22-23,27,37-39H,5-6,8-10H2,1-3H3,(H2,29,30,31)/b13-4+/t18-,22-,23-,27-/m1/s1
Definition date:2015-05-12
Last modified:2015-06-12
Release date:2015-06-17
Identifier:5'-O-({1-[(2E)-4-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1,3-dihydro-2-benzofuran-5-yl)-2-methylbut-2-en-1-yl]-1H-1,2,3-triazol-4-yl}methyl)adenosine
LEL
LEL
Name:2-(2H-1,2,3-triazol-4-yl)pyridine-4-carboxylic acid
Formula:C8 H6 N4 O2
SMILES:O=C(O)c2ccnc(c1nnnc1)c2
InChi:InChI=1S/C8H6N4O2/c13-8(14)5-1-2-9-6(3-5)7-4-10-12-11-7/h1-4H,(H,13,14)(H,10,11,12)
Definition date:2014-06-27
Last modified:2015-06-12
Release date:2015-06-17
Identifier:2-(2H-1,2,3-triazol-4-yl)pyridine-4-carboxylic acid
2PJ
2PJ
Name:tert-butyl [(2S)-2-(2,5-difluorophenyl)-3-(quinolin-3-yl)propyl]carbamate
Formula:C23 H24 F2 N2 O2
SMILES:Fc1cc(c(F)cc1)C(CNC(=O)OC(C)(C)C)Cc2cc3ccccc3nc2
InChi:InChI=1S/C23H24F2N2O2/c1-23(2,3)29-22(28)27-14-17(19-12-18(24)8-9-20(19)25)11-15-10-16-6-4-5-7-21(16)26-13-15/h4-10,12-13,17H,11,14H2,1-3H3,(H,27,28)/t17-/m1/s1
Definition date:2014-04-25
Last modified:2015-06-12
Release date:2015-06-17
Identifier:tert-butyl [(2S)-2-(2,5-difluorophenyl)-3-(quinolin-3-yl)propyl]carbamate
2Q6
2Q6
Name:methyl [(2S)-2-[4-({5-[4-({(2S)-2-[(3S)-3-amino-2-oxopiperidin-1-yl]-2-cyclohexylacetyl}amino)phenyl]pentyl}oxy)phenyl]-3-(quinolin-3-yl)propyl]carbamate
Formula:C44 H55 N5 O5
SMILES:O=C(OC)NCC(c4ccc(OCCCCCc1ccc(cc1)NC(=O)C(N2C(=O)C(N)CCC2)C3CCCCC3)cc4)Cc5cc6ccccc6nc5
InChi:InChI=1S/C44H55N5O5/c1-53-44(52)47-30-36(28-32-27-35-14-7-8-16-40(35)46-29-32)33-19-23-38(24-20-33)54-26-9-3-4-11-31-17-21-37(22-18-31)48-42(50)41(34-12-5-2-6-13-34)49-25-10-15-39(45)43(49)51/h7-8,14,16-24,27,29,34,36,39,41H,2-6,9-13,15,25-26,28,30,45H2,1H3,(H,47,52)(H,48,50)/t36-,39+,41+/m1/s1
Definition date:2014-04-29
Last modified:2015-06-12
Release date:2015-06-17
Identifier:methyl [(2S)-2-[4-({5-[4-({(2S)-2-[(3S)-3-amino-2-oxopiperidin-1-yl]-2-cyclohexylacetyl}amino)phenyl]pentyl}oxy)phenyl]-3-(quinolin-3-yl)propyl]carbamate
2QW
2QW
Name:(2S)-2-amino-N-{(1S)-1-cyclohexyl-2-[(4-methylphenyl)amino]-2-oxoethyl}-4-(methylselanyl)butanamide
Formula:C20 H31 N3 O2 Se
SMILES:O=C(Nc1ccc(cc1)C)C(NC(=O)C(N)CC[Se]C)C2CCCCC2
InChi:InChI=1S/C20H31N3O2Se/c1-14-8-10-16(11-9-14)22-20(25)18(15-6-4-3-5-7-15)23-19(24)17(21)12-13-26-2/h8-11,15,17-18H,3-7,12-13,21H2,1-2H3,(H,22,25)(H,23,24)/t17-,18-/m0/s1
Definition date:2014-04-30
Last modified:2015-06-12
Release date:2015-06-17
Identifier:(2S)-2-amino-N-{(1S)-1-cyclohexyl-2-[(4-methylphenyl)amino]-2-oxoethyl}-4-(methylselanyl)butanamide
2QX
2QX
Name:methyl [(2S)-2-(5-{5-[4-({(2S)-2-[(3S)-3-amino-2-oxopiperidin-1-yl]-2-cyclohexylacetyl}amino)phenyl]pentyl}-2-fluorophenyl)-3-(quinolin-3-yl)propyl]carbamate
Formula:C44 H54 F N5 O4
SMILES:O=C(OC)NCC(c1c(F)ccc(c1)CCCCCc2ccc(cc2)NC(=O)C(N3C(=O)C(N)CCC3)C4CCCCC4)Cc5cc6ccccc6nc5
InChi:InChI=1S/C44H54FN5O4/c1-54-44(53)48-29-35(26-32-25-34-15-8-9-17-40(34)47-28-32)37-27-31(20-23-38(37)45)12-5-2-4-11-30-18-21-36(22-19-30)49-42(51)41(33-13-6-3-7-14-33)50-24-10-16-39(46)43(50)52/h8-9,15,17-23,25,27-28,33,35,39,41H,2-7,10-14,16,24,26,29,46H2,1H3,(H,48,53)(H,49,51)/t35-,39+,41+/m1/s1
Definition date:2014-04-30
Last modified:2015-06-12
Release date:2015-06-17
Identifier:methyl [(2S)-2-(5-{5-[4-({(2S)-2-[(3S)-3-amino-2-oxopiperidin-1-yl]-2-cyclohexylacetyl}amino)phenyl]pentyl}-2-fluorophenyl)-3-(quinolin-3-yl)propyl]carbamate
Q67
Q67
Name:N~2~-(2,3-dichlorophenyl)-N-[2-(pyridin-4-yl)-1,3-benzoxazol-5-yl]-L-alaninamide
Formula:C21 H16 Cl2 N4 O2
SMILES:O=C(Nc3cc1c(oc(n1)c2ccncc2)cc3)C(C)Nc4cccc(c4Cl)Cl
InChi:InChI=1S/C21H16Cl2N4O2/c1-12(25-16-4-2-3-15(22)19(16)23)20(28)26-14-5-6-18-17(11-14)27-21(29-18)13-7-9-24-10-8-13/h2-12,25H,1H3,(H,26,28)/t12-/m0/s1
Definition date:2015-05-12
Last modified:2015-06-12
Release date:2015-06-17
Identifier:N~2~-(2,3-dichlorophenyl)-N-[2-(pyridin-4-yl)-1,3-benzoxazol-5-yl]-L-alaninamide
QZE
QZE
Name:4-[3-cyano-2-oxo-7-(1H-pyrazol-4-yl)-5,6-dihydro-1H-benzo[h]quinolin-4-yl]benzoic acid
Formula:C24 H16 N4 O3
SMILES:O=C(O)c1ccc(cc1)C4=C(C#N)C(=O)NC=5c3c(c(c2cnnc2)ccc3)CCC4=5
InChi:InChI=1S/C24H16N4O3/c25-10-20-21(13-4-6-14(7-5-13)24(30)31)19-9-8-17-16(15-11-26-27-12-15)2-1-3-18(17)22(19)28-23(20)29/h1-7,11-12H,8-9H2,(H,26,27)(H,28,29)(H,30,31)
Definition date:2014-05-30
Last modified:2015-06-12
Release date:2015-06-17
Identifier:4-[3-cyano-2-oxo-7-(1H-pyrazol-4-yl)-1,2,5,6-tetrahydrobenzo[h]quinolin-4-yl]benzoic acid
QZK
QZK
Name:{[(biphenyl-4-ylsulfonyl)amino]methanediyl}bis(phosphonic acid)
Formula:C13 H15 N O8 P2 S
SMILES:O=S(=O)(NC(P(=O)(O)O)P(=O)(O)O)c2ccc(c1ccccc1)cc2
InChi:InChI=1S/C13H15NO8P2S/c15-23(16,17)13(24(18,19)20)14-25(21,22)12-8-6-11(7-9-12)10-4-2-1-3-5-10/h1-9,13-14H,(H2,15,16,17)(H2,18,19,20)
Definition date:2014-06-24
Last modified:2015-06-12
Release date:2015-06-17
Identifier:{[(biphenyl-4-ylsulfonyl)amino]methanediyl}bis(phosphonic acid)
R30
R30
Name:N-{4-[(1H-benzotriazol-1-ylacetyl)(thiophen-3-ylmethyl)amino]phenyl}propanamide
Formula:C22 H21 N5 O2 S
SMILES:O=C(N(c1ccc(NC(CC)=O)cc1)Cc2cscc2)Cn3nnc4c3cccc4
InChi:InChI=1S/C22H21N5O2S/c1-2-21(28)23-17-7-9-18(10-8-17)26(13-16-11-12-30-15-16)22(29)14-27-20-6-4-3-5-19(20)24-25-27/h3-12,15H,2,13-14H2,1H3,(H,23,28)
Definition date:2015-03-06
Last modified:2015-06-12
Release date:2015-06-17
Identifier:N-{4-[(1H-benzotriazol-1-ylacetyl)(thiophen-3-ylmethyl)amino]phenyl}propanamide
R8J
R8J
Name:6-(5-oxo-4-(1H-1,2,3-triazol-1-yl)-2,5-dihydro-1H-pyrazol-1-yl)nicotinic acid
Formula:C11 H8 N6 O3
SMILES:OC(=O)c1ccc(nc1)N2NC=C(n3ccnn3)C2=O
InChi:InChI=1S/C11H8N6O3/c18-10-8(16-4-3-13-15-16)6-14-17(10)9-2-1-7(5-12-9)11(19)20/h1-6,14H,(H,19,20)
Definition date:2015-06-04
Last modified:2015-06-12
Release date:2015-06-17
Identifier:6-[3-oxidanylidene-4-(1,2,3-triazol-1-yl)-1H-pyrazol-2-yl]pyridine-3-carboxylic acid
4LR
4LR
Name:Dimethylallyl monophosphate
Formula:C5 H11 O4 P
SMILES:OP(OCC=C(C)C)(O)=O
InChi:InChI=1S/C5H11O4P/c1-5(2)3-4-9-10(6,7)8/h3H,4H2,1-2H3,(H2,6,7,8)
Definition date:2015-04-13
Last modified:2015-06-12
Release date:2015-06-17
Identifier:3-methylbut-2-en-1-yl dihydrogen phosphate

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