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6PK
6PK
Name:O-benzyl-N-(benzylsulfonyl)-D-seryl-N-[(4-carbamimidoylphenyl)methyl]glycinamide
Formula:C27 H31 N5 O5 S
SMILES:c3ccc(CS(=O)(NC(C(=O)NCC(NCc1ccc(C(=N)N)cc1)=O)COCc2ccccc2)=O)cc3
InChi:InChI=1S/C27H31N5O5S/c28-26(29)23-13-11-20(12-14-23)15-30-25(33)16-31-27(34)24(18-37-17-21-7-3-1-4-8-21)32-38(35,36)19-22-9-5-2-6-10-22/h1-14,24,32H,15-19H2,(H3,28,29)(H,30,33)(H,31,34)/t24-/m1/s1
Definition date:2016-05-18
Last modified:2016-07-01
Release date:2016-07-06
Identifier:O-benzyl-N-(benzylsulfonyl)-D-seryl-N-[(4-carbamimidoylphenyl)methyl]glycinamide
6QB
6QB
Name:1-[(1~{S})-1-(4-chloranyl-3-fluoranyl-phenyl)-2-oxidanyl-ethyl]-4-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]pyridin-2-one
Formula:C21 H18 Cl F N6 O2
SMILES:Cn1nccc1Nc2nccc(n2)C3=CC(=O)N(C=C3)[CH](CO)c4ccc(Cl)c(F)c4
InChi:InChI=1S/C21H18ClFN6O2/c1-28-19(5-8-25-28)27-21-24-7-4-17(26-21)13-6-9-29(20(31)11-13)18(12-30)14-2-3-15(22)16(23)10-14/h2-11,18,30H,12H2,1H3,(H,24,26,27)/t18-/m1/s1
Definition date:2016-05-23
Last modified:2016-07-01
Release date:2016-07-06
Identifier:1-[(1~{S})-1-(4-chloranyl-3-fluoranyl-phenyl)-2-oxidanyl-ethyl]-4-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]pyridin-2-one
6S9
6S9
Name:1-[3-(2-methylpyridin-4-yl)-1~{H}-pyrazolo[4,3-c]pyridin-6-yl]-3-(phenylmethyl)urea
Formula:C20 H18 N6 O
SMILES:Cc1cc(ccn1)c2n[nH]c3cc(NC(=O)NCc4ccccc4)ncc23
InChi:InChI=1S/C20H18N6O/c1-13-9-15(7-8-21-13)19-16-12-22-18(10-17(16)25-26-19)24-20(27)23-11-14-5-3-2-4-6-14/h2-10,12H,11H2,1H3,(H,25,26)(H2,22,23,24,27)
Definition date:2016-06-13
Last modified:2016-07-01
Release date:2016-07-06
Identifier:1-[3-(2-methylpyridin-4-yl)-1~{H}-pyrazolo[4,3-c]pyridin-6-yl]-3-(phenylmethyl)urea
6SH
6SH
Name:5-azanyl-~{N}-[[4-[[(2~{S})-1-azanyl-4-cyclohexyl-1-oxidanylidene-butan-2-yl]carbamoyl]phenyl]methyl]-1-phenyl-pyrazole-4-carboxamide
Formula:C28 H34 N6 O3
SMILES:NC(=O)[CH](CCC1CCCCC1)NC(=O)c2ccc(CNC(=O)c3cnn(c3N)c4ccccc4)cc2
InChi:InChI=1S/C28H34N6O3/c29-25-23(18-32-34(25)22-9-5-2-6-10-22)28(37)31-17-20-11-14-21(15-12-20)27(36)33-24(26(30)35)16-13-19-7-3-1-4-8-19/h2,5-6,9-12,14-15,18-19,24H,1,3-4,7-8,13,16-17,29H2,(H2,30,35)(H,31,37)(H,33,36)/t24-/m0/s1
Definition date:2016-06-15
Last modified:2016-07-01
Release date:2016-07-06
Identifier:5-azanyl-~{N}-[[4-[[(2~{S})-1-azanyl-4-cyclohexyl-1-oxidanylidene-butan-2-yl]carbamoyl]phenyl]methyl]-1-phenyl-pyrazole-4-carboxamide
6SV
6SV
Name:1-cyclohexyl-3-[[(2~{R})-oxolan-2-yl]methyl]urea
Formula:C12 H22 N2 O2
SMILES:O=C(NC[CH]1CCCO1)NC2CCCCC2
InChi:InChI=1S/C12H22N2O2/c15-12(13-9-11-7-4-8-16-11)14-10-5-2-1-3-6-10/h10-11H,1-9H2,(H2,13,14,15)/t11-/m1/s1
Definition date:2016-06-16
Last modified:2016-07-01
Release date:2016-07-06
Identifier:1-cyclohexyl-3-[[(2~{R})-oxolan-2-yl]methyl]urea
6T8
6T8
Name:N-((S)-3-(4-(aminomethyl)phenyl)-1-(((R)-4-guanidino-1-(5-hydroxy-1,3,2-dioxaborinan-2-yl)butyl)amino)-1-oxopropan-2-yl)benzamide
Formula:C25 H35 B N6 O5
SMILES:NCc1ccc(C[CH](NC(=O)c2ccccc2)C(=O)N[CH](CCCNC(N)=N)B3OCC(O)CO3)cc1
InChi:InChI=1S/C25H35BN6O5/c27-14-18-10-8-17(9-11-18)13-21(31-23(34)19-5-2-1-3-6-19)24(35)32-22(7-4-12-30-25(28)29)26-36-15-20(33)16-37-26/h1-3,5-6,8-11,20-22,33H,4,7,12-16,27H2,(H,31,34)(H,32,35)(H4,28,29,30)/t21-,22-/m0/s1
Definition date:2016-06-20
Last modified:2016-07-01
Release date:2016-07-06
Identifier:~{N}-[(2~{S})-3-[4-(aminomethyl)phenyl]-1-[[(1~{R})-4-carbamimidamido-1-(5-oxidanyl-1,3,2-dioxaborinan-2-yl)butyl]amino]-1-oxidanylidene-propan-2-yl]benzamide
5QV
5QV
Name:(4~{S},6~{S})-4-[2,4-bis(fluoranyl)-5-pyrimidin-5-yl-phenyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-4-methyl-5,6-dihydro-1,3-thiazin-2-amine
Formula:C20 H19 F2 N5 O S
SMILES:Cc1onc(C)c1[CH]2C[C](C)(N=C(N)S2)c3cc(c(F)cc3F)c4cncnc4
InChi:InChI=1S/C20H19F2N5OS/c1-10-18(11(2)28-27-10)17-6-20(3,26-19(23)29-17)14-4-13(15(21)5-16(14)22)12-7-24-9-25-8-12/h4-5,7-9,17H,6H2,1-3H3,(H2,23,26)/t17-,20-/m0/s1
Definition date:2015-11-11
Last modified:2016-07-01
Release date:2016-07-06
Identifier:(4~{S},6~{S})-4-[2,4-bis(fluoranyl)-5-pyrimidin-5-yl-phenyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-4-methyl-5,6-dihydro-1,3-thiazin-2-amine
4C7
4C7
Name:(3R,7S)-3,7,11-trimethyldodecyl trihydrogen diphosphate
Formula:C15 H34 O7 P2
SMILES:C(CC(CCCC(C)CCCC(C)C)C)OP(OP(O)(O)=O)(O)=O
InChi:InChI=1S/C15H34O7P2/c1-13(2)7-5-8-14(3)9-6-10-15(4)11-12-21-24(19,20)22-23(16,17)18/h13-15H,5-12H2,1-4H3,(H,19,20)(H2,16,17,18)/t14-,15+/m0/s1
Definition date:2015-02-26
Last modified:2016-07-01
Release date:2016-07-06
Identifier:(3R,7S)-3,7,11-trimethyldodecyl trihydrogen diphosphate
4E9
4E9
Name:2'-deoxy-8-[(7-oxo-7H-benzo[de]anthracen-3-yl)amino]guanosine 5'-(dihydrogen phosphate)
Formula:C27 H23 N6 O8 P
SMILES:O(CC7OC(n2c1N=C(NC(c1nc2Nc4c5cccc6C(=O)c3ccccc3c(cc4)c56)=O)N)CC7O)P(O)(O)=O
InChi:InChI=1S/C27H23N6O8P/c28-26-31-24-22(25(36)32-26)30-27(33(24)20-10-18(34)19(41-20)11-40-42(37,38)39)29-17-9-8-13-12-4-1-2-5-14(12)23(35)16-7-3-6-15(17)21(13)16/h1-9,18-20,34H,10-11H2,(H,29,30)(H2,37,38,39)(H3,28,31,32,36)/t18-,19+,20+/m0/s1
Definition date:2015-07-16
Last modified:2016-07-01
Release date:2016-07-06
Identifier:2'-deoxy-8-[(7-oxo-7H-benzo[de]anthracen-3-yl)amino]guanosine 5'-(dihydrogen phosphate)
4M5
4M5
Name:(4~{Z},7~{Z},10~{Z},13~{Z},19~{Z})-17-oxidanylidenedocosa-4,7,10,13,19-pentaenoic acid
Formula:C22 H32 O3
SMILES:CCC=CCC(=O)CCC=CCC=CCC=CCC=CCCC(O)=O
InChi:InChI=1S/C22H32O3/c1-2-3-15-18-21(23)19-16-13-11-9-7-5-4-6-8-10-12-14-17-20-22(24)25/h3,5-8,11-15H,2,4,9-10,16-20H2,1H3,(H,24,25)/b7-5-,8-6-,13-11-,14-12-,15-3-
Definition date:2015-10-27
Last modified:2016-07-01
Release date:2016-07-06
Identifier:(4~{Z},7~{Z},10~{Z},13~{Z},19~{Z})-17-oxidanylidenedocosa-4,7,10,13,19-pentaenoic acid
H27
H27
Name:(2R)-2-[{(E)-2-[({(2R,3R,4R,5S,6R)-3-(acetylamino)-4,5-bis(acetyloxy)-6-[(acetyloxy)methyl]tetrahydro-2H-pyran-2-yl}carbamothioyl)amino]ethenyl}(biphenyl-4-ylsulfonyl)amino]-3-methylbutanoic acid
Formula:C34 H42 N4 O12 S2
SMILES:c2c(S(N(/C=C/NC(NC1C(C(OC(=O)C)C(OC(=O)C)C(COC(=O)C)O1)NC(=O)C)=S)C(C(O)=O)C(C)C)(=O)=O)ccc(c2)c3ccccc3
InChi:InChI=1S/C34H42N4O12S2/c1-19(2)29(33(43)44)38(52(45,46)26-14-12-25(13-15-26)24-10-8-7-9-11-24)17-16-35-34(51)37-32-28(36-20(3)39)31(49-23(6)42)30(48-22(5)41)27(50-32)18-47-21(4)40/h7-17,19,27-32H,18H2,1-6H3,(H,36,39)(H,43,44)(H2,35,37,51)/b17-16+/t27-,28-,29-,30-,31-,32-/m1/s1
Definition date:2016-02-27
Last modified:2016-07-01
Release date:2016-07-06
Identifier:(2R)-2-[{(E)-2-[({(2R,3R,4R,5S,6R)-3-(acetylamino)-4,5-bis(acetyloxy)-6-[(acetyloxy)methyl]tetrahydro-2H-pyran-2-yl}carbamothioyl)amino]ethenyl}(biphenyl-4-ylsulfonyl)amino]-3-methylbutanoic acid (non-preferred name)
U5M
U5M
Name:1-(2,6-dideoxy-2-fluoro-5-O-phosphono-alpha-L-talofuranosyl)pyrimidine-2,4(1H,3H)-dione
Formula:C10 H14 F N2 O8 P
SMILES:O=C1NC(=O)C=CN1C2OC(C(C2F)O)C(C)OP(=O)(O)O
InChi:InChI=1S/C10H14FN2O8P/c1-4(21-22(17,18)19)8-7(15)6(11)9(20-8)13-3-2-5(14)12-10(13)16/h2-4,6-9,15H,1H3,(H,12,14,16)(H2,17,18,19)/t4-,6+,7-,8+,9+/m0/s1
Definition date:2015-08-18
Last modified:2016-06-24
Release date:2016-06-29
Identifier:1-(2,6-dideoxy-2-fluoro-5-O-phosphono-alpha-L-talofuranosyl)pyrimidine-2,4(1H,3H)-dione
U5R
U5R
Name:1-(2,6-dideoxy-2-fluoro-5-O-phosphono-beta-D-allofuranosyl)pyrimidine-2,4(1H,3H)-dione
Formula:C10 H14 F N2 O8 P
SMILES:O=C1NC(=O)C=CN1C2OC(C(C2F)O)C(C)OP(O)(O)=O
InChi:InChI=1S/C10H14FN2O8P/c1-4(21-22(17,18)19)8-7(15)6(11)9(20-8)13-3-2-5(14)12-10(13)16/h2-4,6-9,15H,1H3,(H,12,14,16)(H2,17,18,19)/t4-,6-,7+,8-,9-/m1/s1
Definition date:2015-09-01
Last modified:2016-06-24
Release date:2016-06-29
Identifier:1-(2,6-dideoxy-2-fluoro-5-O-phosphono-beta-D-allofuranosyl)pyrimidine-2,4(1H,3H)-dione
ZFR
ZFR
Name:(1E,10S)-1-(3,5-dihydroxyphenyl)-10-hydroxyundec-1-en-6-one
Formula:C17 H24 O4
SMILES:c1c(O)cc(cc1C=CCCCC(=O)CCCC(O)C)O
InChi:InChI=1S/C17H24O4/c1-13(18)6-5-9-15(19)8-4-2-3-7-14-10-16(20)12-17(21)11-14/h3,7,10-13,18,20-21H,2,4-6,8-9H2,1H3/b7-3+/t13-/m0/s1
Definition date:2015-06-29
Last modified:2016-06-24
Release date:2016-06-29
Identifier:(1E,10S)-1-(3,5-dihydroxyphenyl)-10-hydroxyundec-1-en-6-one
ZGR
ZGR
Name:2,4-dihydroxy-6-[(1E,10S)-10-hydroxy-6-oxoundec-1-en-1-yl]benzoic acid
Formula:C18 H24 O6
SMILES:c1(C(=O)O)c(O)cc(cc1C=CCCCC(=O)CCCC(C)O)O
InChi:InChI=1S/C18H24O6/c1-12(19)6-5-9-14(20)8-4-2-3-7-13-10-15(21)11-16(22)17(13)18(23)24/h3,7,10-12,19,21-22H,2,4-6,8-9H2,1H3,(H,23,24)/b7-3+/t12-/m0/s1
Definition date:2015-07-01
Last modified:2016-06-24
Release date:2016-06-29
Identifier:2,4-dihydroxy-6-[(1E,10S)-10-hydroxy-6-oxoundec-1-en-1-yl]benzoic acid
85C
85C
Name:1-(3-chloro-4-methylphenyl)-3-({2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-2,3-dihydro-1H-isoindol-5-yl}methyl)urea
Formula:C22 H21 Cl N4 O4
SMILES:c2c(CNC(=O)Nc1cc(Cl)c(C)cc1)cc3c(c2)C(N(C3)C4C(NC(CC4)=O)=O)=O
InChi:InChI=1S/C22H21ClN4O4/c1-12-2-4-15(9-17(12)23)25-22(31)24-10-13-3-5-16-14(8-13)11-27(21(16)30)18-6-7-19(28)26-20(18)29/h2-5,8-9,18H,6-7,10-11H2,1H3,(H2,24,25,31)(H,26,28,29)/t18-/m0/s1
Definition date:2016-02-01
Last modified:2016-06-24
Release date:2016-06-29
Identifier:1-(3-chloro-4-methylphenyl)-3-({2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-2,3-dihydro-1H-isoindol-5-yl}methyl)urea
NVS
NVS
Name:7-hydroxy-3-(4-methoxyphenyl)-3,4-dihydro-2H-1,3-benzoxazin-2-one
Formula:C15 H13 N O4
SMILES:N2(C(Oc1cc(O)ccc1C2)=O)c3ccc(cc3)OC
InChi:InChI=1S/C15H13NO4/c1-19-13-6-3-11(4-7-13)16-9-10-2-5-12(17)8-14(10)20-15(16)18/h2-8,17H,9H2,1H3
Definition date:2016-02-01
Last modified:2016-06-24
Release date:2016-06-29
Identifier:7-hydroxy-3-(4-methoxyphenyl)-3,4-dihydro-2H-1,3-benzoxazin-2-one
4WN
4WN
Name:2-[2-(1-methyl-1H-imidazol-2-yl)ethyl]-1,2,3,4-tetrahydroisoquinolin-8-amine
Formula:C15 H20 N4
SMILES:C2Cc1cccc(c1CN2CCc3nccn3C)N
InChi:InChI=1S/C15H20N4/c1-18-10-7-17-15(18)6-9-19-8-5-12-3-2-4-14(16)13(12)11-19/h2-4,7,10H,5-6,8-9,11,16H2,1H3
Definition date:2015-06-12
Last modified:2016-06-24
Release date:2016-06-29
Identifier:2-[2-(1-methyl-1H-imidazol-2-yl)ethyl]-1,2,3,4-tetrahydroisoquinolin-8-amine
4WO
4WO
Name:methyl 3-(8-amino-3,4-dihydroisoquinolin-2(1H)-yl)propanoate
Formula:C13 H18 N2 O2
SMILES:C1N(Cc2c(C1)cccc2N)CCC(OC)=O
InChi:InChI=1S/C13H18N2O2/c1-17-13(16)6-8-15-7-5-10-3-2-4-12(14)11(10)9-15/h2-4H,5-9,14H2,1H3
Definition date:2015-06-12
Last modified:2016-06-24
Release date:2016-06-29
Identifier:methyl 3-(8-amino-3,4-dihydroisoquinolin-2(1H)-yl)propanoate
4WP
4WP
Name:methyl 3-(3,4-dihydroisoquinolin-2(1H)-yl)propanoate
Formula:C13 H17 N O2
SMILES:C1N(Cc2c(C1)cccc2)CCC(=O)OC
InChi:InChI=1S/C13H17NO2/c1-16-13(15)7-9-14-8-6-11-4-2-3-5-12(11)10-14/h2-5H,6-10H2,1H3
Definition date:2015-06-12
Last modified:2016-06-24
Release date:2016-06-29
Identifier:methyl 3-(3,4-dihydroisoquinolin-2(1H)-yl)propanoate
4WT
4WT
Name:4,4-dimethyl-1,2,3,4-tetrahydroisoquinoline
Formula:C11 H15 N
SMILES:C2NCc1ccccc1C2(C)C
InChi:InChI=1S/C11H15N/c1-11(2)8-12-7-9-5-3-4-6-10(9)11/h3-6,12H,7-8H2,1-2H3
Definition date:2015-06-15
Last modified:2016-06-24
Release date:2016-06-29
Identifier:4,4-dimethyl-1,2,3,4-tetrahydroisoquinoline
4WU
4WU
Name:1,2,3,4-tetrahydroisoquinolin-8-amine
Formula:C9 H12 N2
SMILES:C1CNCc2c1cccc2N
InChi:InChI=1S/C9H12N2/c10-9-3-1-2-7-4-5-11-6-8(7)9/h1-3,11H,4-6,10H2
Definition date:2015-06-15
Last modified:2016-06-24
Release date:2016-06-29
Identifier:1,2,3,4-tetrahydroisoquinolin-8-amine
4X1
4X1
Name:3-(3,4-dihydroisoquinolin-2(1H)-yl)propan-1-amine
Formula:C12 H18 N2
SMILES:C1N(Cc2c(C1)cccc2)CCCN
InChi:InChI=1S/C12H18N2/c13-7-3-8-14-9-6-11-4-1-2-5-12(11)10-14/h1-2,4-5H,3,6-10,13H2
Definition date:2015-06-16
Last modified:2016-06-24
Release date:2016-06-29
Identifier:3-(3,4-dihydroisoquinolin-2(1H)-yl)propan-1-amine
4X3
4X3
Name:2-ethyl-1,2,3,4-tetrahydroisoquinolin-5-amine
Formula:C11 H16 N2
SMILES:C1N(Cc2c(C1)c(N)ccc2)CC
InChi:InChI=1S/C11H16N2/c1-2-13-7-6-10-9(8-13)4-3-5-11(10)12/h3-5H,2,6-8,12H2,1H3
Definition date:2015-06-16
Last modified:2016-06-24
Release date:2016-06-29
Identifier:2-ethyl-1,2,3,4-tetrahydroisoquinolin-5-amine
4X6
4X6
Name:2-methyl-1,2,3,4-tetrahydroisoquinolin-5-amine
Formula:C10 H14 N2
SMILES:C1N(Cc2c(C1)c(N)ccc2)C
InChi:InChI=1S/C10H14N2/c1-12-6-5-9-8(7-12)3-2-4-10(9)11/h2-4H,5-7,11H2,1H3
Definition date:2015-06-16
Last modified:2016-06-24
Release date:2016-06-29
Identifier:2-methyl-1,2,3,4-tetrahydroisoquinolin-5-amine

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