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7F7
7F7
Name:[6-methyl-5-oxidanyl-4-[(~{E})-[(3~{R})-2-oxidanylideneazepan-3-yl]iminomethyl]pyridin-3-yl]methyl dihydrogen phosphate
Formula:C14 H20 N3 O6 P
SMILES:Cc1ncc(CO[P](O)(O)=O)c(C=N[CH]2CCCCNC2=O)c1O
InChi:InChI=1S/C14H20N3O6P/c1-9-13(18)11(10(6-16-9)8-23-24(20,21)22)7-17-12-4-2-3-5-15-14(12)19/h6-7,12,18H,2-5,8H2,1H3,(H,15,19)(H2,20,21,22)/b17-7+/t12-/m1/s1
Definition date:2016-10-18
Last modified:2017-04-14
Release date:2017-04-19
Identifier:[6-methyl-5-oxidanyl-4-[(~{E})-[(3~{R})-2-oxidanylideneazepan-3-yl]iminomethyl]pyridin-3-yl]methyl dihydrogen phosphate
8EQ
8EQ
Name:3-(5-chloranyl-6-ethoxy-2-oxidanylidene-1,3-benzoxazol-3-yl)propanoic acid
Formula:C12 H12 Cl N O5
SMILES:CCOc1cc2OC(=O)N(CCC(O)=O)c2cc1Cl
InChi:InChI=1S/C12H12ClNO5/c1-2-18-9-6-10-8(5-7(9)13)14(12(17)19-10)4-3-11(15)16/h5-6H,2-4H2,1H3,(H,15,16)
Definition date:2017-01-31
Last modified:2017-04-14
Release date:2017-04-19
Identifier:3-(5-chloranyl-6-ethoxy-2-oxidanylidene-1,3-benzoxazol-3-yl)propanoic acid
8F4
8F4
Name:(3~{S})-3-azanylazepan-2-one
Formula:C6 H12 N2 O
SMILES:N[CH]1CCCCNC1=O
InChi:InChI=1S/C6H12N2O/c7-5-3-1-2-4-8-6(5)9/h5H,1-4,7H2,(H,8,9)/t5-/m0/s1
Definition date:2016-10-19
Last modified:2017-04-14
Release date:2017-04-19
Identifier:(3~{S})-3-azanylazepan-2-one
8MP
8MP
Name:N-[(3S,4R,5R,6S)-4,5,6-trihydroxyazepan-3-yl]butanamide
Formula:C10 H20 N2 O4
SMILES:C(C(NC1CNCC(C(C1O)O)O)=O)CC
InChi:InChI=1S/C10H20N2O4/c1-2-3-8(14)12-6-4-11-5-7(13)10(16)9(6)15/h6-7,9-11,13,15-16H,2-5H2,1H3,(H,12,14)/t6-,7-,9+,10+/m0/s1
Definition date:2017-02-17
Last modified:2017-04-14
Release date:2017-04-19
Identifier:N-[(3S,4R,5R,6S)-4,5,6-trihydroxyazepan-3-yl]butanamide
70G
70G
Name:3-[(1R)-8-methyl-1,2,3,4-tetrahydronaphthalen-1-yl]propanoic acid
Formula:C14 H18 O2
SMILES:C(C(O)=O)CC2c1c(C)cccc1CCC2
InChi:InChI=1S/C14H18O2/c1-10-4-2-5-11-6-3-7-12(14(10)11)8-9-13(15)16/h2,4-5,12H,3,6-9H2,1H3,(H,15,16)/t12-/m1/s1
Definition date:2016-08-05
Last modified:2017-04-07
Release date:2017-04-12
Identifier:3-[(1R)-8-methyl-1,2,3,4-tetrahydronaphthalen-1-yl]propanoic acid
7MW
7MW
Name:methyl 4-propanoyl-1~{H}-pyrrole-2-carboxylate
Formula:C9 H11 N O3
SMILES:CCC(=O)c1c[nH]c(c1)C(=O)OC
InChi:InChI=1S/C9H11NO3/c1-3-8(11)6-4-7(10-5-6)9(12)13-2/h4-5,10H,3H2,1-2H3
Definition date:2016-11-21
Last modified:2017-04-07
Release date:2017-04-12
Identifier:methyl 4-propanoyl-1~{H}-pyrrole-2-carboxylate
88D
88D
Name:N-(2-methylphenyl)-Nalpha-(selenophene-2-carbonyl)-D-phenylalaninamide
Formula:C21 H20 N2 O2 Se
SMILES:Cc1ccccc1NC(=O)C(Cc2ccccc2)NC(=O)c3[se]ccc3
InChi:InChI=1S/C21H20N2O2Se/c1-15-8-5-6-11-17(15)22-20(24)18(14-16-9-3-2-4-10-16)23-21(25)19-12-7-13-26-19/h2-13,18H,14H2,1H3,(H,22,24)(H,23,25)/t18-/m1/s1
Definition date:2017-01-11
Last modified:2017-04-07
Release date:2017-04-12
Identifier:N-(2-methylphenyl)-Nalpha-(selenophene-2-carbonyl)-D-phenylalaninamide
88G
88G
Name:Nalpha-(benzenecarbonyl)-N-(2-methylphenyl)-D-phenylalaninamide
Formula:C23 H22 N2 O2
SMILES:Cc1ccccc1NC(=O)C(Cc2ccccc2)NC(=O)c3ccccc3
InChi:InChI=1S/C23H22N2O2/c1-17-10-8-9-15-20(17)24-23(27)21(16-18-11-4-2-5-12-18)25-22(26)19-13-6-3-7-14-19/h2-15,21H,16H2,1H3,(H,24,27)(H,25,26)/t21-/m1/s1
Definition date:2017-01-11
Last modified:2017-04-07
Release date:2017-04-12
Identifier:Nalpha-(benzenecarbonyl)-N-(2-methylphenyl)-D-phenylalaninamide
8ND
8ND
Name:(2S)-3-(2-aminoethoxy)propane-1,2-diyl dihexadecanoate
Formula:C37 H73 N O5
SMILES:C(COCCN)(COC(CCCCCCCCCCCCCCC)=O)OC(=O)CCCCCCCCCCCCCCC
InChi:InChI=1S/C37H73NO5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-36(39)42-34-35(33-41-32-31-38)43-37(40)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h35H,3-34,38H2,1-2H3/t35-/m0/s1
Definition date:2017-02-21
Last modified:2017-04-07
Release date:2017-04-12
Identifier:(2S)-3-(2-aminoethoxy)propane-1,2-diyl dihexadecanoate
5VY
5VY
Name:2-methyl-~{N}-[3-[[5-methyl-2-[[4-(4-methylpiperazin-1-yl)phenyl]amino]pyrimidin-4-yl]amino]phenyl]propane-2-sulfonamide
Formula:C26 H35 N7 O2 S
SMILES:CN1CCN(CC1)c2ccc(Nc3ncc(C)c(Nc4cccc(N[S](=O)(=O)C(C)(C)C)c4)n3)cc2
InChi:InChI=1S/C26H35N7O2S/c1-19-18-27-25(29-20-9-11-23(12-10-20)33-15-13-32(5)14-16-33)30-24(19)28-21-7-6-8-22(17-21)31-36(34,35)26(2,3)4/h6-12,17-18,31H,13-16H2,1-5H3,(H2,27,28,29,30)
Definition date:2015-12-14
Last modified:2017-03-31
Release date:2017-04-05
Identifier:2-methyl-~{N}-[3-[[5-methyl-2-[[4-(4-methylpiperazin-1-yl)phenyl]amino]pyrimidin-4-yl]amino]phenyl]propane-2-sulfonamide
AR5
AR5
Name:N~2~-(tert-butoxycarbonyl)-L-arginine
Formula:C11 H22 N4 O4
SMILES:O=C(NC(CCCNC(=N)N)C(=O)O)OC(C)(C)C
InChi:InChI=1S/C11H22N4O4/c1-11(2,3)19-10(18)15-7(8(16)17)5-4-6-14-9(12)13/h7H,4-6H2,1-3H3,(H,15,18)(H,16,17)(H4,12,13,14)/t7-/m0/s1
Definition date:2016-03-30
Last modified:2017-03-31
Release date:2017-04-05
Identifier:N~2~-(tert-butoxycarbonyl)-L-arginine
P87
P87
Name:3-[(3S)-oxolan-3-yl]-1-(pyrrolidin-1-yl)propan-1-one
Formula:C11 H19 N O2
SMILES:O=C(N1CCCC1)CCC2CCOC2
InChi:InChI=1S/C11H19NO2/c13-11(12-6-1-2-7-12)4-3-10-5-8-14-9-10/h10H,1-9H2/t10-/m0/s1
Definition date:2016-03-30
Last modified:2017-03-31
Release date:2017-04-05
Identifier:3-[(3S)-oxolan-3-yl]-1-(pyrrolidin-1-yl)propan-1-one
8JB
8JB
Name:(2~{R})-2-azanyl-3-[[(5~{S})-5-[(1~{S})-1-azanyl-2-oxidanyl-2-oxidanylidene-ethyl]-4,5-dihydro-1,2-oxazol-3-yl]sulfanyl]propanoic acid
Formula:C8 H13 N3 O5 S
SMILES:N[CH](CSC1=NO[CH](C1)[CH](N)C(O)=O)C(O)=O
InChi:InChI=1S/C8H13N3O5S/c9-3(7(12)13)2-17-5-1-4(16-11-5)6(10)8(14)15/h3-4,6H,1-2,9-10H2,(H,12,13)(H,14,15)/t3-,4-,6-/m0/s1
Definition date:2017-02-08
Last modified:2017-03-31
Release date:2017-04-05
Identifier:(2~{R})-2-azanyl-3-[[(5~{S})-5-[(1~{S})-1-azanyl-2-oxidanyl-2-oxidanylidene-ethyl]-4,5-dihydro-1,2-oxazol-3-yl]sulfanyl]propanoic acid
8WV
8WV
Name:dichloro[(1,2,3,4,5,6-eta)-3-methyl-6-(propan-2-yl)benzene-1,2,4,5-tetrayl]osmium
Formula:C10 H10 Cl2 Os
SMILES:CC(C6=5C=1[Os]4326(Cl)(C=1C2(C)=C3C4=5)Cl)C
InChi:InChI=1S/C10H10.2ClH.Os/c1-8(2)10-6-4-9(3)5-7-10
Definition date:2017-03-14
Last modified:2017-03-28
Release date:2017-04-02
Identifier:dichloro[(1,2,3,4,5,6-eta)-3-methyl-6-(propan-2-yl)benzene-1,2,4,5-tetrayl]osmium
1VI
1VI
Name:3-(2,5-dimethoxyphenyl)-~{N}-[4-[4-(4-fluorophenyl)-2-methylsulfanyl-1~{H}-imidazol-5-yl]pyridin-2-yl]propanamide
Formula:C26 H25 F N4 O3 S
SMILES:COc1ccc(OC)c(CCC(=O)Nc2cc(ccn2)c3[nH]c(SC)nc3c4ccc(F)cc4)c1
InChi:InChI=1S/C26H25FN4O3S/c1-33-20-9-10-21(34-2)17(14-20)6-11-23(32)29-22-15-18(12-13-28-22)25-24(30-26(31-25)35-3)16-4-7-19(27)8-5-16/h4-5,7-10,12-15H,6,11H2,1-3H3,(H,30,31)(H,28,29,32)
Definition date:2016-12-06
Last modified:2017-03-28
Release date:2017-04-02
Identifier:3-(2,5-dimethoxyphenyl)-~{N}-[4-[4-(4-fluorophenyl)-2-methylsulfanyl-1~{H}-imidazol-5-yl]pyridin-2-yl]propanamide
7O2
7O2
Name:[(2~{S})-2-[[(2~{S})-1-azanyl-1-oxidanylidene-3-phenyl-propan-2-yl]carbamoyl]-4,4-diphenyl-butyl]-[(1~{R})-1-azanyl-3-phenyl-propyl]phosphinic acid
Formula:C35 H40 N3 O4 P
SMILES:N[CH](CCc1ccccc1)[P](O)(=O)C[CH](CC(c2ccccc2)c3ccccc3)C(=O)N[CH](Cc4ccccc4)C(N)=O
InChi:InChI=1S/C35H40N3O4P/c36-33(22-21-26-13-5-1-6-14-26)43(41,42)25-30(35(40)38-32(34(37)39)23-27-15-7-2-8-16-27)24-31(28-17-9-3-10-18-28)29-19-11-4-12-20-29/h1-20,30-33H,21-25,36H2,(H2,37,39)(H,38,40)(H,41,42)/t30-,32+,33-/m1/s1
Definition date:2016-11-30
Last modified:2017-03-28
Release date:2017-04-02
Identifier:[(2~{S})-2-[[(2~{S})-1-azanyl-1-oxidanylidene-3-phenyl-propan-2-yl]carbamoyl]-4,4-diphenyl-butyl]-[(1~{R})-1-azanyl-3-phenyl-propyl]phosphinic acid
8V7
8V7
Name:2-[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]-N-(pyridin-2-yl)-1,3-thiazole-4-carboxamide
Formula:C14 H14 N6 O S
SMILES:c3n(c(c2nc(C(=O)Nc1ncccc1)cs2)nn3)C(C)C
InChi:InChI=1S/C14H14N6OS/c1-9(2)20-8-16-19-12(20)14-17-10(7-22-14)13(21)18-11-5-3-4-6-15-11/h3-9H,1-2H3,(H,15,18,21)
Definition date:2017-03-06
Last modified:2017-03-24
Release date:2017-03-29
Identifier:2-[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]-N-(pyridin-2-yl)-1,3-thiazole-4-carboxamide
6FG
6FG
Name:3-(furan-3-yl)-1-(pyrrolidin-1-yl)propan-1-one
Formula:C11 H15 N O2
SMILES:O=C(N1CCCC1)CCc2ccoc2
InChi:InChI=1S/C11H15NO2/c13-11(12-6-1-2-7-12)4-3-10-5-8-14-9-10/h5,8-9H,1-4,6-7H2
Definition date:2016-03-30
Last modified:2017-03-24
Release date:2017-03-29
Identifier:3-(furan-3-yl)-1-(pyrrolidin-1-yl)propan-1-one
6PX
6PX
Name:methyl N-[4-amino-3-(L-arginylamino)benzene-1-carbonyl]-L-tyrosinate
Formula:C23 H31 N7 O5
SMILES:C(CCCNC(N)=N)(C(Nc1c(N)ccc(c1)C(NC(C(=O)OC)Cc2ccc(cc2)O)=O)=O)N
InChi:InChI=1S/C23H31N7O5/c1-35-22(34)19(11-13-4-7-15(31)8-5-13)30-20(32)14-6-9-16(24)18(12-14)29-21(33)17(25)3-2-10-28-23(26)27/h4-9,12,17,19,31H,2-3,10-11,24-25H2,1H3,(H,29,33)(H,30,32)(H4,26,27,28)/t17-,19-/m0/s1
Definition date:2016-05-19
Last modified:2017-03-24
Release date:2017-03-29
Identifier:methyl N-[4-amino-3-(L-arginylamino)benzene-1-carbonyl]-L-tyrosinate
77J
77J
Name:N-hydroxy-3-[(6-oxo-4-phenyl-1,6-dihydropyrimidin-2-yl)sulfanyl]propanamide
Formula:C13 H13 N3 O3 S
SMILES:C=1(NC(=O)C=C(N=1)c2ccccc2)SCCC(NO)=O
InChi:InChI=1S/C13H13N3O3S/c17-11(16-19)6-7-20-13-14-10(8-12(18)15-13)9-4-2-1-3-5-9/h1-5,8,19H,6-7H2,(H,16,17)(H,14,15,18)
Definition date:2016-03-09
Last modified:2017-03-24
Release date:2017-03-29
Identifier:N-hydroxy-3-[(6-oxo-4-phenyl-1,6-dihydropyrimidin-2-yl)sulfanyl]propanamide
782
782
Name:(2E)-3-(4-{(1R)-6-hydroxy-1-methyl-2-[4-(propan-2-yl)phenyl]-1,2,3,4-tetrahydroisoquinolin-1-yl}phenyl)prop-2-enoic acid
Formula:C28 H29 N O3
SMILES:c3c(cc2CCN(C(c1ccc(cc1)[C@H]=[C@H]C(=O)O)(C)c2c3)c4ccc(cc4)C(C)C)O
InChi:InChI=1S/C28H29NO3/c1-19(2)21-7-11-24(12-8-21)29-17-16-22-18-25(30)13-14-26(22)28(29,3)23-9-4-20(5-10-23)6-15-27(31)32/h4-15,18-19,30H,16-17H2,1-3H3,(H,31,32)/b15-6+/t28-/m1/s1
Definition date:2016-09-12
Last modified:2017-03-24
Release date:2017-03-29
Identifier:(2E)-3-(4-{(1R)-6-hydroxy-1-methyl-2-[4-(propan-2-yl)phenyl]-1,2,3,4-tetrahydroisoquinolin-1-yl}phenyl)prop-2-enoic acid
8Q4
8Q4
Name:2-chloro-5-[({2-[3-(prop-1-en-2-yl)phenyl]propan-2-yl}carbamoyl)amino]phenyl hydrogen carbonate
Formula:C20 H21 Cl N2 O4
SMILES:CC(c1cccc(C(=C)C)c1)(C)NC(=O)Nc2cc(OC(=O)O)c(cc2)Cl
InChi:InChI=1S/C20H21ClN2O4/c1-12(2)13-6-5-7-14(10-13)20(3,4)23-18(24)22-15-8-9-16(21)17(11-15)27-19(25)26/h5-11H,1H2,2-4H3,(H,25,26)(H2,22,23,24)
Definition date:2017-02-28
Last modified:2017-03-24
Release date:2017-03-29
Identifier:2-chloro-5-[({2-[3-(prop-1-en-2-yl)phenyl]propan-2-yl}carbamoyl)amino]phenyl hydrogen carbonate
7UJ
7UJ
Name:6-(2-{[([1,1'-biphenyl]-4-carbonyl)(propan-2-yl)amino]methyl}phenoxy)hexanoic acid
Formula:C29 H33 N O4
SMILES:c1c(c(ccc1)OCCCCCC(O)=O)CN(C(C)C)C(c2ccc(cc2)c3ccccc3)=O
InChi:InChI=1S/C29H33NO4/c1-22(2)30(29(33)25-18-16-24(17-19-25)23-11-5-3-6-12-23)21-26-13-8-9-14-27(26)34-20-10-4-7-15-28(31)32/h3,5-6,8-9,11-14,16-19,22H,4,7,10,15,20-21H2,1-2H3,(H,31,32)
Definition date:2016-12-06
Last modified:2017-03-17
Release date:2017-03-22
Identifier:6-(2-{[([1,1'-biphenyl]-4-carbonyl)(propan-2-yl)amino]methyl}phenoxy)hexanoic acid
7UY
7UY
Name:6-[2-({(propan-2-yl)[4-(thiophen-3-yl)benzene-1-carbonyl]amino}methyl)phenoxy]hexanoic acid
Formula:C27 H31 N O4 S
SMILES:c1cccc(c1CN(C(C)C)C(c2ccc(cc2)c3ccsc3)=O)OCCCCCC(O)=O
InChi:InChI=1S/C27H31NO4S/c1-20(2)28(27(31)22-13-11-21(12-14-22)24-15-17-33-19-24)18-23-8-5-6-9-25(23)32-16-7-3-4-10-26(29)30/h5-6,8-9,11-15,17,19-20H,3-4,7,10,16,18H2,1-2H3,(H,29,30)
Definition date:2016-12-06
Last modified:2017-03-17
Release date:2017-03-22
Identifier:6-[2-({(propan-2-yl)[4-(thiophen-3-yl)benzene-1-carbonyl]amino}methyl)phenoxy]hexanoic acid
7V1
7V1
Name:6-[2-({[4-(furan-2-yl)benzene-1-carbonyl](propan-2-yl)amino}methyl)phenoxy]hexanoic acid
Formula:C27 H31 N O5
SMILES:c3c(CN(C(C)C)C(c1ccc(cc1)c2ccco2)=O)c(OCCCCCC(=O)O)ccc3
InChi:InChI=1S/C27H31NO5/c1-20(2)28(27(31)22-15-13-21(14-16-22)24-11-8-18-33-24)19-23-9-5-6-10-25(23)32-17-7-3-4-12-26(29)30/h5-6,8-11,13-16,18,20H,3-4,7,12,17,19H2,1-2H3,(H,29,30)
Definition date:2016-12-06
Last modified:2017-03-17
Release date:2017-03-22
Identifier:6-[2-({[4-(furan-2-yl)benzene-1-carbonyl](propan-2-yl)amino}methyl)phenoxy]hexanoic acid

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