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650
650
Name:Beta-Myrcene
Formula:C10 H18
SMILES:C(=[C@H]CCC(=[C@H]C)C)(C)C
InChi:InChI=1S/C10H18/c1-5-10(4)8-6-7-9(2)3/h5,7H,6,8H2,1-4H3/b10-5+
Definition date:2016-01-26
Last modified:2016-04-22
Release date:2016-04-27
Identifier:(6E)-2,6-dimethylocta-2,6-diene
6AE
6AE
Name:4-[(4-{[(2R,3R)-3-hydroxybutan-2-yl]amino}pyrimidin-2-yl)amino]benzene-1-sulfonamide
Formula:C14 H19 N5 O3 S
SMILES:c2(S(N)(=O)=O)ccc(Nc1nc(ccn1)NC(C(C)O)C)cc2
InChi:InChI=1S/C14H19N5O3S/c1-9(10(2)20)17-13-7-8-16-14(19-13)18-11-3-5-12(6-4-11)23(15,21)22/h3-10,20H,1-2H3,(H2,15,21,22)(H2,16,17,18,19)/t9-,10-/m1/s1
Definition date:2016-02-26
Last modified:2016-04-22
Release date:2016-04-27
Identifier:4-[(4-{[(2R,3R)-3-hydroxybutan-2-yl]amino}pyrimidin-2-yl)amino]benzene-1-sulfonamide
6AF
6AF
Name:(2R,3R)-3-[(5-bromo-2-{[4-(S-cyclopropylsulfonimidoyl)phenyl]amino}pyrimidin-4-yl)oxy]butan-2-ol
Formula:C17 H21 Br N4 O3 S
SMILES:c3(Nc1ccc(cc1)S(C2CC2)(=O)=N)nc(c(cn3)Br)OC(C(O)C)C
InChi:InChI=1S/C17H21BrN4O3S/c1-10(23)11(2)25-16-15(18)9-20-17(22-16)21-12-3-5-13(6-4-12)26(19,24)14-7-8-14/h3-6,9-11,14,19,23H,7-8H2,1-2H3,(H,20,21,22)/t10-,11-,26+/m1/s1
Definition date:2016-02-26
Last modified:2016-04-22
Release date:2016-04-27
Identifier:(2R,3R)-3-[(5-bromo-2-{[4-(S-cyclopropylsulfonimidoyl)phenyl]amino}pyrimidin-4-yl)oxy]butan-2-ol
6EK
6EK
Name:(2S,3S)-2-{[(2S)-3-(2-amino-1H-imidazol-5-yl)-2-{[(2S,4S)-5-(carbamoyloxy)-4-hydroxy-2-({[(2S,3S)-3-hydroxypiperidin-2-yl]carbonyl}amino)pentanoyl]amino}propanoyl]amino}-3-(2-chloro-1H-imidazol-5-yl)-3-hydroxypropanoic acid
Formula:C24 H35 Cl N10 O10
SMILES:C(=O)(C(Cc1nc(N)nc1)NC(C(NC(C2NCCCC2O)=O)CC(COC(N)=O)O)=O)NC(C(O)=O)C(O)c3cnc(n3)Cl
InChi:InChI=1S/C24H35ClN10O10/c25-22-29-7-13(34-22)17(38)16(21(42)43)35-19(40)11(4-9-6-30-23(26)31-9)32-18(39)12(5-10(36)8-45-24(27)44)33-20(41)15-14(37)2-1-3-28-15/h6-7,10-12,14-17,28,36-38H,1-5,8H2,(H2,27,44)(H,29,34)(H,32,39)(H,33,41)(H,35,40)(H,42,43)(H3,26,30,31)/t10-,11-,12-,14-,15-,16-,17+/m0/s1
Definition date:2016-03-23
Last modified:2016-04-22
Release date:2016-04-27
Identifier:(2S,3S)-2-{[(2S)-3-(2-amino-1H-imidazol-5-yl)-2-{[(2S,4S)-5-(carbamoyloxy)-4-hydroxy-2-({[(2S,3S)-3-hydroxypiperidin-2-yl]carbonyl}amino)pentanoyl]amino}propanoyl]amino}-3-(2-chloro-1H-imidazol-5-yl)-3-hydroxypropanoic acid (non-preferred name)
6GX
6GX
Name:N-{2-[({2-methoxy-6-[(2-methyl[1,1'-biphenyl]-3-yl)methoxy]pyridin-3-yl}methyl)amino]ethyl}acetamide
Formula:C25 H29 N3 O3
SMILES:O(C)c1c(CNCCNC(=O)C)ccc(n1)OCc2c(c(ccc2)c3ccccc3)C
InChi:InChI=1S/C25H29N3O3/c1-18-22(10-7-11-23(18)20-8-5-4-6-9-20)17-31-24-13-12-21(25(28-24)30-3)16-26-14-15-27-19(2)29/h4-13,26H,14-17H2,1-3H3,(H,27,29)
Definition date:2016-04-07
Last modified:2016-04-22
Release date:2016-04-27
Identifier:N-{2-[({2-methoxy-6-[(2-methyl[1,1'-biphenyl]-3-yl)methoxy]pyridin-3-yl}methyl)amino]ethyl}acetamide
6GZ
6GZ
Name:(2R)-1-({3-bromo-4-[(2-methyl[1,1'-biphenyl]-3-yl)methoxy]phenyl}methyl)piperidine-2-carboxylic acid
Formula:C27 H28 Br N O3
SMILES:Brc2cc(CN1C(C(O)=O)CCCC1)ccc2OCc3cccc(c3C)c4ccccc4
InChi:InChI=1S/C27H28BrNO3/c1-19-22(10-7-11-23(19)21-8-3-2-4-9-21)18-32-26-14-13-20(16-24(26)28)17-29-15-6-5-12-25(29)27(30)31/h2-4,7-11,13-14,16,25H,5-6,12,15,17-18H2,1H3,(H,30,31)/t25-/m1/s1
Definition date:2016-04-08
Last modified:2016-04-22
Release date:2016-04-27
Identifier:(2R)-1-({3-bromo-4-[(2-methyl[1,1'-biphenyl]-3-yl)methoxy]phenyl}methyl)piperidine-2-carboxylic acid
TD2
TD2
Name:3-deoxy-3-[4-(3-fluorophenyl)-1H-1,2,3-triazol-1-yl]-beta-D-galactopyranosyl 3-deoxy-3-[4-(3-fluorophenyl)-1H-1,2,3-triazol-1-yl]-1-thio-beta-D-galactopyranoside
Formula:C28 H30 F2 N6 O8 S
SMILES:C3(C(C(n1cc(nn1)c2cc(ccc2)F)C(O)C(CO)O3)O)SC4C(C(C(C(O4)CO)O)n6cc(c5cc(F)ccc5)nn6)O
InChi:InChI=1S/C28H30F2N6O8S/c29-15-5-1-3-13(7-15)17-9-35(33-31-17)21-23(39)19(11-37)43-27(25(21)41)45-28-26(42)22(24(40)20(12-38)44-28)36-10-18(32-34-36)14-4-2-6-16(30)8-14/h1-10,19-28,37-42H,11-12H2/t19-,20-,21+,22+,23+,24+,25-,26-,27+,28+/m1/s1
Definition date:2015-03-11
Last modified:2016-04-22
Release date:2016-04-27
Identifier:3-deoxy-3-[4-(3-fluorophenyl)-1H-1,2,3-triazol-1-yl]-beta-D-galactopyranosyl 3-deoxy-3-[4-(3-fluorophenyl)-1H-1,2,3-triazol-1-yl]-1-thio-beta-D-galactopyranoside
052
052
Name:N-cyclopropyl-2-methyl-4-(7-{[2-(morpholin-4-yl)ethyl]amino}-5-phenoxypyrazolo[1,5-a]pyrimidin-3-yl)benzamide
Formula:C29 H32 N6 O3
SMILES:c4(c1cc(C)c(cc1)C(NC2CC2)=O)cnn5c(NCCN3CCOCC3)cc(nc45)Oc6ccccc6
InChi:InChI=1S/C29H32N6O3/c1-20-17-21(7-10-24(20)29(36)32-22-8-9-22)25-19-31-35-26(30-11-12-34-13-15-37-16-14-34)18-27(33-28(25)35)38-23-5-3-2-4-6-23/h2-7,10,17-19,22,30H,8-9,11-16H2,1H3,(H,32,36)
Definition date:2015-04-24
Last modified:2016-04-22
Release date:2016-04-27
Identifier:N-cyclopropyl-2-methyl-4-(7-{[2-(morpholin-4-yl)ethyl]amino}-5-phenoxypyrazolo[1,5-a]pyrimidin-3-yl)benzamide
5Q1
5Q1
Name:4-[(2~{S})-2-carboxy-5-(oxidanylamino)-5-oxidanylidene-pentyl]benzoic acid
Formula:C13 H15 N O6
SMILES:ONC(=O)CC[CH](Cc1ccc(cc1)C(O)=O)C(O)=O
InChi:InChI=1S/C13H15NO6/c15-11(14-20)6-5-10(13(18)19)7-8-1-3-9(4-2-8)12(16)17/h1-4,10,20H,5-7H2,(H,14,15)(H,16,17)(H,18,19)/t10-/m0/s1
Definition date:2015-11-07
Last modified:2016-04-22
Release date:2016-04-27
Identifier:4-[(2~{S})-2-carboxy-5-(oxidanylamino)-5-oxidanylidene-pentyl]benzoic acid
5Q5
5Q5
Name:1-(2-methylphenyl)thiourea
Formula:C8 H10 N2 S
SMILES:Cc1ccccc1NC(N)=S
InChi:InChI=1S/C8H10N2S/c1-6-4-2-3-5-7(6)10-8(9)11/h2-5H,1H3,(H3,9,10,11)
Definition date:2015-11-09
Last modified:2016-04-22
Release date:2016-04-27
Identifier:1-(2-methylphenyl)thiourea
5Q7
5Q7
Name:5-azanyl-2-(2-methylpropyl)-1,3-oxazole-4-carbonitrile
Formula:C8 H11 N3 O
SMILES:CC(C)Cc1oc(N)c(n1)C#N
InChi:InChI=1S/C8H11N3O/c1-5(2)3-7-11-6(4-9)8(10)12-7/h5H,3,10H2,1-2H3
Definition date:2015-11-09
Last modified:2016-04-22
Release date:2016-04-27
Identifier:5-azanyl-2-(2-methylpropyl)-1,3-oxazole-4-carbonitrile
5Q8
5Q8
Name:5-azanyl-2-(phenylmethyl)-1,3-oxazole-4-carbonitrile
Formula:C11 H9 N3 O
SMILES:Nc1oc(Cc2ccccc2)nc1C#N
InChi:InChI=1S/C11H9N3O/c12-7-9-11(13)15-10(14-9)6-8-4-2-1-3-5-8/h1-5H,6,13H2
Definition date:2015-11-09
Last modified:2016-04-22
Release date:2016-04-27
Identifier:5-azanyl-2-(phenylmethyl)-1,3-oxazole-4-carbonitrile
5Q9
5Q9
Name:~{N}-[[2,6-bis(chloranyl)phenyl]methyl]-~{N}-methyl-ethanamide
Formula:C10 H11 Cl2 N O
SMILES:CN(Cc1c(Cl)cccc1Cl)C(C)=O
InChi:InChI=1S/C10H11Cl2NO/c1-7(14)13(2)6-8-9(11)4-3-5-10(8)12/h3-5H,6H2,1-2H3
Definition date:2015-11-09
Last modified:2016-04-22
Release date:2016-04-27
Identifier:~{N}-[[2,6-bis(chloranyl)phenyl]methyl]-~{N}-methyl-ethanamide
5QA
5QA
Name:~{N}-[[2,6-bis(chloranyl)phenyl]methyl]-2-oxidanyl-ethanamide
Formula:C9 H9 Cl2 N O2
SMILES:OCC(=O)NCc1c(Cl)cccc1Cl
InChi:InChI=1S/C9H9Cl2NO2/c10-7-2-1-3-8(11)6(7)4-12-9(14)5-13/h1-3,13H,4-5H2,(H,12,14)
Definition date:2015-11-09
Last modified:2016-04-22
Release date:2016-04-27
Identifier:~{N}-[[2,6-bis(chloranyl)phenyl]methyl]-2-oxidanyl-ethanamide
5QB
5QB
Name:~{N}-[(2,6-dimethoxyphenyl)methyl]ethanamide
Formula:C11 H15 N O3
SMILES:COc1cccc(OC)c1CNC(C)=O
InChi:InChI=1S/C11H15NO3/c1-8(13)12-7-9-10(14-2)5-4-6-11(9)15-3/h4-6H,7H2,1-3H3,(H,12,13)
Definition date:2015-11-09
Last modified:2016-04-22
Release date:2016-04-27
Identifier:~{N}-[(2,6-dimethoxyphenyl)methyl]ethanamide
5QD
5QD
Name:~{N}-[[2,6-bis(chloranyl)phenyl]methyl]ethanamide
Formula:C9 H9 Cl2 N O
SMILES:CC(=O)NCc1c(Cl)cccc1Cl
InChi:InChI=1S/C9H9Cl2NO/c1-6(13)12-5-7-8(10)3-2-4-9(7)11/h2-4H,5H2,1H3,(H,12,13)
Definition date:2015-11-09
Last modified:2016-04-22
Release date:2016-04-27
Identifier:~{N}-[[2,6-bis(chloranyl)phenyl]methyl]ethanamide
5RT
5RT
Name:1-methyl-~{N}-(1-thiophen-2-ylcarbonyl-3,4-dihydro-2~{H}-quinolin-6-yl)-~{N}-[2,2,2-tris(fluoranyl)ethyl]indole-4-sulfonamide
Formula:C25 H22 F3 N3 O3 S2
SMILES:Cn1ccc2c1cccc2[S](=O)(=O)N(CC(F)(F)F)c3ccc4N(CCCc4c3)C(=O)c5sccc5
InChi:InChI=1S/C25H22F3N3O3S2/c1-29-13-11-19-21(29)6-2-8-23(19)36(33,34)31(16-25(26,27)28)18-9-10-20-17(15-18)5-3-12-30(20)24(32)22-7-4-14-35-22/h2,4,6-11,13-15H,3,5,12,16H2,1H3
Definition date:2015-11-18
Last modified:2016-04-22
Release date:2016-04-27
Identifier:1-methyl-~{N}-(1-thiophen-2-ylcarbonyl-3,4-dihydro-2~{H}-quinolin-6-yl)-~{N}-[2,2,2-tris(fluoranyl)ethyl]indole-4-sulfonamide
5VJ
5VJ
Name:6~{H}-benzo[c][1,2]benzothiazine 5,5-dioxide
Formula:C12 H9 N O2 S
SMILES:O=[S]1(=O)Nc2ccccc2c3ccccc13
InChi:InChI=1S/C12H9NO2S/c14-16(15)12-8-4-2-6-10(12)9-5-1-3-7-11(9)13-16/h1-8,13H
Definition date:2015-12-09
Last modified:2016-04-22
Release date:2016-04-27
Identifier:6~{H}-benzo[c][1,2]benzothiazine 5,5-dioxide
5VK
5VK
Name:ethyl 3-[4-(2-hydroxyphenyl)-3-oxidanyl-phenyl]propanoate
Formula:C17 H18 O4
SMILES:CCOC(=O)CCc1ccc(c(O)c1)c2ccccc2O
InChi:InChI=1S/C17H18O4/c1-2-21-17(20)10-8-12-7-9-14(16(19)11-12)13-5-3-4-6-15(13)18/h3-7,9,11,18-19H,2,8,10H2,1H3
Definition date:2015-12-09
Last modified:2016-04-22
Release date:2016-04-27
Identifier:ethyl 3-[4-(2-hydroxyphenyl)-3-oxidanyl-phenyl]propanoate
5VL
5VL
Name:2-(2-hydroxyphenyl)phenol
Formula:C12 H10 O2
SMILES:Oc1ccccc1c2ccccc2O
InChi:InChI=1S/C12H10O2/c13-11-7-3-1-5-9(11)10-6-2-4-8-12(10)14/h1-8,13-14H
Definition date:2015-12-09
Last modified:2016-04-22
Release date:2016-04-27
Identifier:2-(2-hydroxyphenyl)phenol
5VM
5VM
Name:5-chloranyl-3~{H}-1,3-benzoxazole-2-thione
Formula:C7 H4 Cl N O S
SMILES:Clc1ccc2OC(=S)Nc2c1
InChi:InChI=1S/C7H4ClNOS/c8-4-1-2-6-5(3-4)9-7(11)10-6/h1-3H,(H,9,11)
Definition date:2015-12-09
Last modified:2016-04-22
Release date:2016-04-27
Identifier:5-chloranyl-3~{H}-1,3-benzoxazole-2-thione
4C8
4C8
Name:2,4-dibromophenyl 2,4,6-tribromophenyl ether
Formula:C12 H5 Br5 O
SMILES:1,3,5-tribromo-2-(2,4-dibromophenoxy)benzene
InChi:InChI=1S/C12H5Br5O/c13-6-1-2-11(8(15)3-6)18-12-9(16)4-7(14)5-10(12)17/h1-5H
Definition date:2015-02-26
Last modified:2016-04-22
Release date:2016-04-27
Identifier:2,4-dibromophenyl 2,4,6-tribromophenyl ether
H41
H41
Name:N-[1-(N'-CYANO-N-[3-(DIFLUOROMETHOXY)PHENYL]CARBAMIMIDOYL)-3-(3,4-DICHLOROPHENYL)-4,5-DIHYDRO-1H-PYRAZOL-4-YL]-N-ETHYL-2-HYDROXYACETAMIDE
Formula:C22 H20 Cl2 F2 N6 O3
SMILES:CCN([CH]1CN(N=C1c2ccc(Cl)c(Cl)c2)C(Nc3cccc(OC(F)F)c3)=NC#N)C(=O)CO
InChi:InChI=1S/C22H20Cl2F2N6O3/c1-2-31(19(34)11-33)18-10-32(30-20(18)13-6-7-16(23)17(24)8-13)22(28-12-27)29-14-4-3-5-15(9-14)35-21(25)26/h3-9,18,21,33H,2,10-11H2,1H3,(H,28,29)/t18-/m0/s1
Definition date:2015-09-24
Last modified:2016-04-22
Release date:2016-04-27
Identifier:N-[(4S)-2-[(E)-N-[3-[bis(fluoranyl)methoxy]phenyl]-N'-cyano-carbamimidoyl]-5-(3,4-dichlorophenyl)-3,4-dihydropyrazol-4-yl]-N-ethyl-2-oxidanyl-ethanamide
7LU
7LU
Name:2-[3,4-bis(oxidanyl)phenyl]-7-chloranyl-5-oxidanyl-chromen-4-one
Formula:C15 H9 Cl O5
SMILES:Oc1ccc(cc1O)C2=CC(=O)c3c(O)cc(Cl)cc3O2
InChi:InChI=1S/C15H9ClO5/c16-8-4-11(19)15-12(20)6-13(21-14(15)5-8)7-1-2-9(17)10(18)3-7/h1-6,17-19H
Definition date:2015-11-10
Last modified:2016-04-15
Release date:2016-04-20
Identifier:2-[3,4-bis(oxidanyl)phenyl]-7-chloranyl-5-oxidanyl-chromen-4-one
3Y9
3Y9
Name:N-{4-[4-(2-amino-4-oxo-4,7-dihydro-3H-pyrrolo[2,3-d]pyrimidin-6-yl)butyl]benzoyl}-L-glutamic acid
Formula:C22 H25 N5 O6
SMILES:O=C(O)C(NC(=O)c1ccc(cc1)CCCCc3cc2c(N=C(N)NC2=O)n3)CCC(=O)O
InChi:InChI=1S/C22H25N5O6/c23-22-26-18-15(20(31)27-22)11-14(24-18)4-2-1-3-12-5-7-13(8-6-12)19(30)25-16(21(32)33)9-10-17(28)29/h5-8,11,16H,1-4,9-10H2,(H,25,30)(H,28,29)(H,32,33)(H4,23,24,26,27,31)/t16-/m0/s1
Definition date:2014-12-10
Last modified:2016-04-15
Release date:2016-04-20
Identifier:N-{4-[4-(2-amino-4-oxo-4,7-dihydro-3H-pyrrolo[2,3-d]pyrimidin-6-yl)butyl]benzoyl}-L-glutamic acid

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