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KJM
KJM
Name:1-(3-chlorophenyl)cyclobutane-1-carboximidamide
Formula:C11 H13 Cl N2
SMILES:NC(=N)C1(CCC1)c2cc(ccc2)Cl
InChi:InChI=1S/C11H13ClN2/c12-9-4-1-3-8(7-9)11(10(13)14)5-2-6-11/h1,3-4,7H,2,5-6H2,(H3,13,14)
Definition date:2018-12-16
Last modified:2019-04-12
Release date:2019-04-17
Identifier:1-(3-chlorophenyl)cyclobutane-1-carboximidamide
KJP
KJP
Name:3-[(4R)-7-chloro-10-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-4-methyl-1-oxo-6-(1,3,5-trimethyl-1H-pyrazol-4-yl)-3,4-dihydropyrazino[1,2-a]indol-2(1H)-yl]-1-methyl-1H-indole-5-carboxylic acid
Formula:C39 H39 Cl2 N5 O4
SMILES:C(Cc3c4n(c2c(c1c(n(C)nc1C)C)c(Cl)ccc23)C(C)CN(C4=O)c5cn(C)c6c5cc(cc6)C(O)=O)COc7cc(c(c(c7)C)Cl)C
InChi:InChI=1S/C39H39Cl2N5O4/c1-20-15-26(16-21(2)35(20)41)50-14-8-9-27-28-11-12-30(40)34(33-23(4)42-44(7)24(33)5)36(28)46-22(3)18-45(38(47)37(27)46)32-19-43(6)31-13-10-25(39(48)49)17-29(31)32/h10-13,15-17,19,22H,8-9,14,18H2,1-7H3,(H,48,49)/t22-/m1/s1
Definition date:2018-12-18
Last modified:2019-04-12
Release date:2019-04-17
Identifier:3-[(4R)-7-chloro-10-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-4-methyl-1-oxo-6-(1,3,5-trimethyl-1H-pyrazol-4-yl)-3,4-dihydropyrazino[1,2-a]indol-2(1H)-yl]-1-methyl-1H-indole-5-carboxylic acid
FQ7
FQ7
Name:2-[(3,5-dichlorophenyl)amino]benzoic acid
Formula:C13 H9 Cl2 N O2
SMILES:c2ccc(C(O)=O)c(Nc1cc(Cl)cc(c1)Cl)c2
InChi:InChI=1S/C13H9Cl2NO2/c14-8-5-9(15)7-10(6-8)16-12-4-2-1-3-11(12)13(17)18/h1-7,16H,(H,17,18)
Definition date:2018-04-11
Last modified:2019-04-12
Release date:2019-04-17
Identifier:2-[(3,5-dichlorophenyl)amino]benzoic acid
FUJ
FUJ
Name:[(7-methoxy-2-oxo-2H-1-benzopyran-4-yl)methyl]phosphonic acid
Formula:C11 H11 O6 P
SMILES:COc1ccc2c(c1)OC(C=C2CP(O)(O)=O)=O
InChi:InChI=1S/C11H11O6P/c1-16-8-2-3-9-7(6-18(13,14)15)4-11(12)17-10(9)5-8/h2-5H,6H2,1H3,(H2,13,14,15)
Definition date:2018-04-17
Last modified:2019-04-12
Release date:2019-04-17
Identifier:[(7-methoxy-2-oxo-2H-1-benzopyran-4-yl)methyl]phosphonic acid
FVP
FVP
Name:2-aminoethyl 5-{[(4-cyclohexyl-1H-1,2,3-triazol-1-yl)acetyl]amino}-3,5,9-trideoxy-9-[(4-hydroxy-3,5-dimethylbenzene-1-carbonyl)amino]-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->6)-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranoside
Formula:C42 H64 N6 O20
SMILES:C6CCCC(c5cn(CC(NC2C(C(C(O)CNC(c1cc(c(c(c1)C)O)C)=O)O)OC(CC2O)(C(O)=O)OCC3C(C(C(C(O3)OC4C(O)C(C(OC4CO)OCCN)O)O)O)O)=O)nn5)C6
InChi:InChI=1S/C42H64N6O20/c1-18-10-21(11-19(2)29(18)53)38(60)44-13-24(51)30(54)37-28(45-27(52)15-48-14-22(46-47-48)20-6-4-3-5-7-20)23(50)12-42(68-37,41(61)62)64-17-26-31(55)32(56)34(58)40(66-26)67-36-25(16-49)65-39(63-9-8-43)35(59)33(36)57/h10-11,14,20,23-26,28,30-37,39-40,49-51,53-59H,3-9,12-13,15-17,43H2,1-2H3,(H,44,60)(H,45,52)(H,61,62)/t23-,24+,25+,26+,28+,30+,31-,32-,33+,34+,35+,36+,37+,39+,40-,42+/m0/s1
Definition date:2018-04-20
Last modified:2019-04-12
Release date:2019-04-17
Identifier:2-aminoethyl 5-{[(4-cyclohexyl-1H-1,2,3-triazol-1-yl)acetyl]amino}-3,5,9-trideoxy-9-[(4-hydroxy-3,5-dimethylbenzene-1-carbonyl)amino]-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->6)-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranoside
FYS
FYS
Name:4,4',4''-[(2R)-butane-1,1,2-triyl]triphenol
Formula:C22 H22 O3
SMILES:CCC(c1ccc(O)cc1)C(c2ccc(O)cc2)c3ccc(cc3)O
InChi:InChI=1S/C22H22O3/c1-2-21(15-3-9-18(23)10-4-15)22(16-5-11-19(24)12-6-16)17-7-13-20(25)14-8-17/h3-14,21-25H,2H2,1H3/t21-/m0/s1
Definition date:2018-04-25
Last modified:2019-04-12
Release date:2019-04-17
Identifier:4,4',4''-[(2R)-butane-1,1,2-triyl]triphenol
MJ7
MJ7
Name:5'-S-(4-{[(4'-chloro[1,1'-biphenyl]-3-yl)methyl]amino}butyl)-5'-thioadenosine
Formula:C27 H31 Cl N6 O3 S
SMILES:C1(OC(C(C1O)O)n3c2ncnc(c2nc3)N)CSCCCCNCc5cc(c4ccc(cc4)Cl)ccc5
InChi:InChI=1S/C27H31ClN6O3S/c28-20-8-6-18(7-9-20)19-5-3-4-17(12-19)13-30-10-1-2-11-38-14-21-23(35)24(36)27(37-21)34-16-33-22-25(29)31-15-32-26(22)34/h3-9,12,15-16,21,23-24,27,30,35-36H,1-2,10-11,13-14H2,(H2,29,31,32)/t21-,23-,24-,27-/m1/s1
Definition date:2019-04-04
Last modified:2019-04-12
Release date:2019-04-17
Identifier:5'-S-(4-{[(4'-chloro[1,1'-biphenyl]-3-yl)methyl]amino}butyl)-5'-thioadenosine
D29
D29
Name:(Z)-{[(3E)-4-{(R)-[3,5-bis(trifluoromethyl)phenyl]sulfinyl}but-3-en-1-yl]imino}methanethiol
Formula:C13 H11 F6 N O S2
SMILES:FC(F)(F)c1cc(S(=O)[C@H]=[C@H]CCN=C/S)cc(c1)C(F)(F)F
InChi:InChI=1S/C13H11F6NOS2/c14-12(15,16)9-5-10(13(17,18)19)7-11(6-9)23(21)4-2-1-3-20-8-22/h2,4-8H,1,3H2,(H,20,22)/b4-2+/t23-/m1/s1
Definition date:2018-04-25
Last modified:2019-04-12
Release date:2019-04-17
Identifier:(Z)-{[(3E)-4-{(R)-[3,5-bis(trifluoromethyl)phenyl]sulfinyl}but-3-en-1-yl]imino}methanethiol
KQP
KQP
Name:1-[5-chloro-4'-(2-hydroxypropan-2-yl)[1,1'-biphenyl]-3-yl]cyclobutane-1-carboximidamide
Formula:C20 H23 Cl N2 O
SMILES:c3c(C(C)(C)O)ccc(c1cc(cc(c1)Cl)C2(CCC2)C(=N)N)c3
InChi:InChI=1S/C20H23ClN2O/c1-19(2,24)15-6-4-13(5-7-15)14-10-16(12-17(21)11-14)20(18(22)23)8-3-9-20/h4-7,10-12,24H,3,8-9H2,1-2H3,(H3,22,23)
Definition date:2019-01-07
Last modified:2019-04-12
Release date:2019-04-17
Identifier:1-[5-chloro-4'-(2-hydroxypropan-2-yl)[1,1'-biphenyl]-3-yl]cyclobutane-1-carboximidamide
GTV
GTV
Name:[(5,7-dimethyl-2-oxo-2H-1-benzopyran-4-yl)methyl]phosphonic acid
Formula:C12 H13 O5 P
SMILES:Cc2cc(C)c1C(CP(O)(O)=O)=CC(=O)Oc1c2
InChi:InChI=1S/C12H13O5P/c1-7-3-8(2)12-9(6-18(14,15)16)5-11(13)17-10(12)4-7/h3-5H,6H2,1-2H3,(H2,14,15,16)
Definition date:2018-04-17
Last modified:2019-04-12
Release date:2019-04-17
Identifier:[(5,7-dimethyl-2-oxo-2H-1-benzopyran-4-yl)methyl]phosphonic acid
GUJ
GUJ
Name:3-benzyl-2,9-dimethyl-4H,6H-thieno[2,3-e][1,2,4]triazolo[3,4-c][1,4]oxazepine
Formula:C17 H17 N3 O S
SMILES:c3(nnc4COCc1c(sc(c1Cc2ccccc2)C)n34)C
InChi:InChI=1S/C17H17N3OS/c1-11-14(8-13-6-4-3-5-7-13)15-9-21-10-16-19-18-12(2)20(16)17(15)22-11/h3-7H,8-10H2,1-2H3
Definition date:2018-06-01
Last modified:2019-04-12
Release date:2019-04-17
Identifier:3-benzyl-2,9-dimethyl-4H,6H-thieno[2,3-e][1,2,4]triazolo[3,4-c][1,4]oxazepine
GXH
GXH
Name:3-(2,5-dimethoxyphenyl)-~{N}-[4-[4-(4-fluorophenyl)-2-(2-phenylhydrazinyl)-1,3-thiazol-5-yl]pyridin-2-yl]propanamide
Formula:C31 H28 F N5 O3 S
SMILES:COc1ccc(OC)c(CCC(=O)Nc2cc(ccn2)c3sc(NNc4ccccc4)nc3c5ccc(F)cc5)c1
InChi:InChI=1S/C31H28FN5O3S/c1-39-25-13-14-26(40-2)21(18-25)10-15-28(38)34-27-19-22(16-17-33-27)30-29(20-8-11-23(32)12-9-20)35-31(41-30)37-36-24-6-4-3-5-7-24/h3-9,11-14,16-19,36H,10,15H2,1-2H3,(H,35,37)(H,33,34,38)
Definition date:2018-10-16
Last modified:2019-04-12
Release date:2019-04-17
Identifier:3-(2,5-dimethoxyphenyl)-~{N}-[4-[4-(4-fluorophenyl)-2-(2-phenylhydrazinyl)-1,3-thiazol-5-yl]pyridin-2-yl]propanamide
N1G
N1G
Name:1,5-diphenyl-N-(1H-tetrazol-5-yl)-1H-pyrazole-3-carboxamide
Formula:C17 H13 N7 O
SMILES:C(Nc1nnnn1)(c4cc(c2ccccc2)n(c3ccccc3)n4)=O
InChi:InChI=1S/C17H13N7O/c25-16(18-17-19-22-23-20-17)14-11-15(12-7-3-1-4-8-12)24(21-14)13-9-5-2-6-10-13/h1-11H,(H2,18,19,20,22,23,25)
Definition date:2018-09-06
Last modified:2019-04-12
Release date:2019-04-17
Identifier:1,5-diphenyl-N-(1H-tetrazol-5-yl)-1H-pyrazole-3-carboxamide
LSU
LSU
Name:5'-O-(N-(L-Leucyl)-Sulfamoyl)Uridine
Formula:C15 H24 N4 O9 S
SMILES:CC(C)C[CH](N)C(=O)N[S](=O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O)N2C=CC(=O)NC2=O
InChi:InChI=1S/C15H24N4O9S/c1-7(2)5-8(16)13(23)18-29(25,26)27-6-9-11(21)12(22)14(28-9)19-4-3-10(20)17-15(19)24/h3-4,7-9,11-12,14,21-22H,5-6,16H2,1-2H3,(H,18,23)(H,17,20,24)/t8-,9+,11+,12+,14+/m0/s1
Definition date:2018-12-14
Last modified:2019-04-12
Release date:2019-04-17
Identifier:[(2~{R},3~{S},4~{R},5~{R})-5-[2,4-bis(oxidanylidene)pyrimidin-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methyl ~{N}-[(2~{S})-2-azanyl-4-methyl-pentanoyl]sulfamate
M3Q
M3Q
Name:[(quinolin-8-yl)methyl]phosphonic acid
Formula:C10 H10 N O3 P
SMILES:C(c1cccc2cccnc12)P(O)(=O)O
InChi:InChI=1S/C10H10NO3P/c12-15(13,14)7-9-4-1-3-8-5-2-6-11-10(8)9/h1-6H,7H2,(H2,12,13,14)
Definition date:2018-04-17
Last modified:2019-04-12
Release date:2019-04-17
Identifier:[(quinolin-8-yl)methyl]phosphonic acid
HQ5
HQ5
Name: 5'-O-(N-(L-Leucyl)-Sulfamoyl)Cytidine
Formula:C15 H25 N5 O8 S
SMILES:CC(C)C[CH](N)C(=O)N[S](=O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O)N2C=CC(=NC2=O)N
InChi:InChI=1S/C15H25N5O8S/c1-7(2)5-8(16)13(23)19-29(25,26)27-6-9-11(21)12(22)14(28-9)20-4-3-10(17)18-15(20)24/h3-4,7-9,11-12,14,21-22H,5-6,16H2,1-2H3,(H,19,23)(H2,17,18,24)/t8-,9+,11+,12+,14+/m0/s1
Definition date:2018-12-14
Last modified:2019-04-12
Release date:2019-04-17
Identifier:[(2~{R},3~{S},4~{R},5~{R})-5-(4-azanyl-2-oxidanylidene-pyrimidin-1-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl ~{N}-[(2~{S})-2-azanyl-4-methyl-pentanoyl]sulfamate
HZD
HZD
Name:4-[(3-{2,16-dioxo-20-[(3aR,4R,6aS)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]-6,9,12-trioxa-3,15-diazaicosan-1-yl}-1,3-benzothiazol-3-ium-2-yl)methyl]-1-methylquinolin-1-ium
Formula:C38 H50 N6 O6 S2
SMILES:C(NCCOCCOCCOCCNC(CCCCC1SCC2NC(=O)NC12)=O)(C[n+]6c(Cc3cc[n+](C)c4c3cccc4)sc5c6cccc5)=O
InChi:InChI=1S/C38H48N6O6S2/c1-43-17-14-27(28-8-2-3-9-30(28)43)24-36-44(31-10-4-5-11-32(31)52-36)25-35(46)40-16-19-49-21-23-50-22-20-48-18-15-39-34(45)13-7-6-12-33-37-29(26-51-33)41-38(47)42-37/h2-5,8-11,14,17,29,33,37H,6-7,12-13,15-16,18-26H2,1H3,(H2-2,39,40,41,42,45,46,47)/p+2/t29-,33-,37-/m1/s1
Definition date:2018-07-31
Last modified:2019-04-12
Release date:2019-04-17
Identifier:4-[(3-{2,16-dioxo-20-[(3aR,4R,6aS)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]-6,9,12-trioxa-3,15-diazaicosan-1-yl}-1,3-benzothiazol-3-ium-2-yl)methyl]-1-methylquinolin-1-ium
HZG
HZG
Name:1-methyl-4-{[3-(2-oxopropyl)-1,3-benzothiazol-3-ium-2-yl]methyl}quinolin-1-ium
Formula:C21 H20 N2 O S
SMILES:c3cc(Cc1[n+](CC(C)=O)c2c(s1)cccc2)c4c([n+]3C)cccc4
InChi:InChI=1S/C21H20N2OS/c1-15(24)14-23-19-9-5-6-10-20(19)25-21(23)13-16-11-12-22(2)18-8-4-3-7-17(16)18/h3-12H,13-14H2,1-2H3/q+2
Definition date:2018-07-31
Last modified:2019-04-12
Release date:2019-04-17
Identifier:1-methyl-4-{[3-(2-oxopropyl)-1,3-benzothiazol-3-ium-2-yl]methyl}quinolin-1-ium
7SX
7SX
Name:[(5,7-dimethyl-2-oxo-1,2-dihydroquinolin-4-yl)methyl]phosphonic acid
Formula:C12 H14 N O4 P
SMILES:Cc1cc2c(c(c1)C)C(CP(O)(O)=O)=CC(=O)N2
InChi:InChI=1S/C12H14NO4P/c1-7-3-8(2)12-9(6-18(15,16)17)5-11(14)13-10(12)4-7/h3-5H,6H2,1-2H3,(H,13,14)(H2,15,16,17)
Definition date:2018-04-17
Last modified:2019-04-12
Release date:2019-04-17
Identifier:[(5,7-dimethyl-2-oxo-1,2-dihydroquinolin-4-yl)methyl]phosphonic acid
9TF
9TF
Name:Purpurin
Formula:C14 H8 O5
SMILES:c2cc1C(c3c(c(cc(c3C(c1cc2)=O)O)O)O)=O
InChi:InChI=1S/C14H8O5/c15-8-5-9(16)14(19)11-10(8)12(17)6-3-1-2-4-7(6)13(11)18/h1-5,15-16,19H
Definition date:2018-07-27
Last modified:2019-04-12
Release date:2019-04-17
Identifier:1,2,4-trihydroxyanthracene-9,10-dione
9TR
9TR
Name:N6-{[(3-azidophenyl)methoxy]carbonyl}-L-lysine
Formula:C14 H19 N5 O4
SMILES:c1(COC(NCCCCC(C(=O)O)N)=O)cc(ccc1)N=[N+]=[N-]
InChi:InChI=1S/C14H19N5O4/c15-12(13(20)21)6-1-2-7-17-14(22)23-9-10-4-3-5-11(8-10)18-19-16/h3-5,8,12H,1-2,6-7,9,15H2,(H,17,22)(H,20,21)/t12-/m0/s1
Definition date:2018-07-31
Last modified:2019-04-12
Release date:2019-04-17
Identifier:N~6~-{[(3-azidophenyl)methoxy]carbonyl}-L-lysine
9TU
9TU
Name:N6-[({3-[3-(trifluoromethyl)-3H-diaziren-3-yl]phenyl}methoxy)carbonyl]-L-lysine
Formula:C16 H19 F3 N4 O4
SMILES:c2(cc(C1(N=N1)C(F)(F)F)ccc2)COC(=O)NCCCCC(N)C(O)=O
InChi:InChI=1S/C16H19F3N4O4/c17-16(18,19)15(22-23-15)11-5-3-4-10(8-11)9-27-14(26)21-7-2-1-6-12(20)13(24)25/h3-5,8,12H,1-2,6-7,9,20H2,(H,21,26)(H,24,25)/t12-/m0/s1
Definition date:2018-07-31
Last modified:2019-04-12
Release date:2019-04-17
Identifier:N~6~-[({3-[3-(trifluoromethyl)-3H-diaziren-3-yl]phenyl}methoxy)carbonyl]-L-lysine
9TX
9TX
Name:N6-{[(3-ethynylphenyl)methoxy]carbonyl}-L-lysine
Formula:C16 H20 N2 O4
SMILES:c1(cc(C#C)ccc1)COC(NCCCCC(C(=O)O)N)=O
InChi:InChI=1S/C16H20N2O4/c1-2-12-6-5-7-13(10-12)11-22-16(21)18-9-4-3-8-14(17)15(19)20/h1,5-7,10,14H,3-4,8-9,11,17H2,(H,18,21)(H,19,20)/t14-/m0/s1
Definition date:2018-07-31
Last modified:2019-04-12
Release date:2019-04-17
Identifier:N~6~-{[(3-ethynylphenyl)methoxy]carbonyl}-L-lysine
9U0
9U0
Name:N6-({[(1S,2E)-cyclooct-2-en-1-yl]oxy}carbonyl)-L-lysine
Formula:C15 H26 N2 O4
SMILES:C=1C(CCCCCC=1)OC(NCCCCC(C(O)=O)N)=O
InChi:InChI=1S/C15H26N2O4/c16-13(14(18)19)10-6-7-11-17-15(20)21-12-8-4-2-1-3-5-9-12/h4,8,12-13H,1-3,5-7,9-11,16H2,(H,17,20)(H,18,19)/t12-,13+/m1/s1
Definition date:2018-07-31
Last modified:2019-04-12
Release date:2019-04-17
Identifier:N~6~-({[(1S,2E)-cyclooct-2-en-1-yl]oxy}carbonyl)-L-lysine
9U6
9U6
Name:3-[(2-{[(benzyloxy)carbonyl]amino}ethyl)selanyl]-L-alanine
Formula:C13 H18 N2 O4 Se
SMILES:c1(COC(=O)NCC[Se]CC(C(O)=O)N)ccccc1
InChi:InChI=1S/C13H18N2O4Se/c14-11(12(16)17)9-20-7-6-15-13(18)19-8-10-4-2-1-3-5-10/h1-5,11H,6-9,14H2,(H,15,18)(H,16,17)/t11-/m0/s1
Definition date:2018-08-01
Last modified:2019-04-12
Release date:2019-04-17
Identifier:3-[(2-{[(benzyloxy)carbonyl]amino}ethyl)selanyl]-L-alanine

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