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AUU
AUU
Name:(1S,2S,4R)-2-aminobicyclo[2.2.1]heptane-2-carboxylic acid
Formula:C8 H13 N O2
SMILES:C(C1(C2CCC(C1)C2)N)(=O)O
InChi:InChI=1S/C8H13NO2/c9-8(7(10)11)4-5-1-2-6(8)3-5/h5-6H,1-4,9H2,(H,10,11)/t5-,6+,8+/m1/s1
Definition date:2018-11-21
Last modified:2019-03-22
Release date:2019-03-27
Identifier:(1S,2S,4R)-2-aminobicyclo[2.2.1]heptane-2-carboxylic acid
LUD
LUD
Name:N-{4-[(6aR)-3-amino-1,9-dioxo-1,2,5,6,6a,7-hexahydroimidazo[1,5-f]pteridin-8(9H)-yl]benzene-1-carbonyl}-L-glutamic acid
Formula:C20 H21 N7 O7
SMILES:N=4C2=C(N3C(N(c1ccc(cc1)C(NC(C(=O)O)CCC(O)=O)=O)CC3CN2)=O)C(=O)NC=4N
InChi:InChI=1S/C20H21N7O7/c21-19-24-15-14(17(31)25-19)27-11(7-22-15)8-26(20(27)34)10-3-1-9(2-4-10)16(30)23-12(18(32)33)5-6-13(28)29/h1-4,11-12H,5-8H2,(H,23,30)(H,28,29)(H,32,33)(H4,21,22,24,25,31)/t11-,12+/m1/s1
Definition date:2019-03-14
Last modified:2019-03-22
Release date:2019-03-27
Identifier:N-{4-[(6aR)-3-amino-1,9-dioxo-1,2,5,6,6a,7-hexahydroimidazo[1,5-f]pteridin-8(9H)-yl]benzene-1-carbonyl}-L-glutamic acid
JGN
JGN
Name:[(2~{S},4~{S})-1-[(5,7-dimethyl-1~{H}-indol-4-yl)methyl]-4-methoxy-piperidin-2-yl]methanol
Formula:C18 H26 N2 O2
SMILES:CO[CH]1CCN(Cc2c(C)cc(C)c3[nH]ccc23)[CH](CO)C1
InChi:InChI=1S/C18H26N2O2/c1-12-8-13(2)18-16(4-6-19-18)17(12)10-20-7-5-15(22-3)9-14(20)11-21/h4,6,8,14-15,19,21H,5,7,9-11H2,1-3H3/t14-,15-/m0/s1
Definition date:2019-02-25
Last modified:2019-03-22
Release date:2019-03-27
Identifier:[(2~{S},4~{S})-1-[(5,7-dimethyl-1~{H}-indol-4-yl)methyl]-4-methoxy-piperidin-2-yl]methanol
JGQ
JGQ
Name:4-[(2~{S},4~{S})-4-ethoxy-1-[(5-methoxy-7-methyl-1~{H}-indol-4-yl)methyl]piperidin-2-yl]benzoic acid
Formula:C25 H30 N2 O4
SMILES:CCO[CH]1CCN(Cc2c(OC)cc(C)c3[nH]ccc23)[CH](C1)c4ccc(cc4)C(O)=O
InChi:InChI=1S/C25H30N2O4/c1-4-31-19-10-12-27(22(14-19)17-5-7-18(8-6-17)25(28)29)15-21-20-9-11-26-24(20)16(2)13-23(21)30-3/h5-9,11,13,19,22,26H,4,10,12,14-15H2,1-3H3,(H,28,29)/t19-,22-/m0/s1
Definition date:2019-02-25
Last modified:2019-03-22
Release date:2019-03-27
Identifier:4-[(2~{S},4~{S})-4-ethoxy-1-[(5-methoxy-7-methyl-1~{H}-indol-4-yl)methyl]piperidin-2-yl]benzoic acid
JGT
JGT
Name:~{N}-(2-bromanyl-4-methyl-naphthalen-1-yl)-4,5-dihydro-1~{H}-imidazol-2-amine
Formula:C14 H14 Br N3
SMILES:Cc1cc(Br)c(NC2=NCCN2)c3ccccc13
InChi:InChI=1S/C14H14BrN3/c1-9-8-12(15)13(18-14-16-6-7-17-14)11-5-3-2-4-10(9)11/h2-5,8H,6-7H2,1H3,(H2,16,17,18)
Definition date:2019-02-25
Last modified:2019-03-22
Release date:2019-03-27
Identifier:~{N}-(2-bromanyl-4-methyl-naphthalen-1-yl)-4,5-dihydro-1~{H}-imidazol-2-amine
B0X
B0X
Name:3-[[6-(2,6-dimethylpyridin-3-yl)oxy-1-methyl-benzimidazol-2-yl]methoxy]benzoic acid
Formula:C23 H21 N3 O4
SMILES:Cn1c(COc2cccc(c2)C(O)=O)nc3ccc(Oc4ccc(C)nc4C)cc13
InChi:InChI=1S/C23H21N3O4/c1-14-7-10-21(15(2)24-14)30-18-8-9-19-20(12-18)26(3)22(25-19)13-29-17-6-4-5-16(11-17)23(27)28/h4-12H,13H2,1-3H3,(H,27,28)
Definition date:2018-12-28
Last modified:2019-03-22
Release date:2019-03-27
Identifier:3-[[6-(2,6-dimethylpyridin-3-yl)oxy-1-methyl-benzimidazol-2-yl]methoxy]benzoic acid
B1O
B1O
Name:3-[[6-(2,6-dimethylpyridin-3-yl)oxy-7-fluoranyl-1-methyl-benzimidazol-2-yl]methoxy]benzoic acid
Formula:C23 H20 F N3 O4
SMILES:Cn1c(COc2cccc(c2)C(O)=O)nc3ccc(Oc4ccc(C)nc4C)c(F)c13
InChi:InChI=1S/C23H20FN3O4/c1-13-7-9-18(14(2)25-13)31-19-10-8-17-22(21(19)24)27(3)20(26-17)12-30-16-6-4-5-15(11-16)23(28)29/h4-11H,12H2,1-3H3,(H,28,29)
Definition date:2018-12-28
Last modified:2019-03-22
Release date:2019-03-27
Identifier:3-[[6-(2,6-dimethylpyridin-3-yl)oxy-7-fluoranyl-1-methyl-benzimidazol-2-yl]methoxy]benzoic acid
E9E
E9E
Name:1-[methoxy(methyl)phosphoryl]oxyethane
Formula:C4 H11 O3 P
SMILES:CCO[P](C)(=O)OC
InChi:InChI=1S/C4H11O3P/c1-4-7-8(3,5)6-2/h4H2,1-3H3/t8-/m0/s1
Definition date:2018-03-06
Last modified:2019-03-22
Release date:2019-03-27
Identifier:1-[methoxy(methyl)phosphoryl]oxyethane
EBK
EBK
Name:2,6-bis(chloranyl)-4-[2-(4-methylpiperazin-1-yl)pyridin-4-yl]-~{N}-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide
Formula:C22 H26 Cl2 N6 O2 S
SMILES:CN1CCN(CC1)c2cc(ccn2)c3cc(Cl)c(c(Cl)c3)[S](=O)(=O)Nc4c(C)nn(C)c4C
InChi:InChI=1S/C22H26Cl2N6O2S/c1-14-21(15(2)29(4)26-14)27-33(31,32)22-18(23)11-17(12-19(22)24)16-5-6-25-20(13-16)30-9-7-28(3)8-10-30/h5-6,11-13,27H,7-10H2,1-4H3
Definition date:2018-03-13
Last modified:2019-03-22
Release date:2019-03-27
Identifier:2,6-bis(chloranyl)-4-[2-(4-methylpiperazin-1-yl)pyridin-4-yl]-~{N}-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide
YT4
YT4
Name:methyl (2R)-2-(phenylmethoxycarbonylamino)-3-sulfanyl-propanoate
Formula:C12 H15 N O4 S
SMILES:COC(=O)[CH](CS)NC(=O)OCc1ccccc1
InChi:InChI=1S/C12H15NO4S/c1-16-11(14)10(8-18)13-12(15)17-7-9-5-3-2-4-6-9/h2-6,10,18H,7-8H2,1H3,(H,13,15)/t10-/m0/s1
Definition date:2018-03-20
Last modified:2019-03-15
Release date:2019-03-20
Identifier:methyl (2~{R})-2-(phenylmethoxycarbonylamino)-3-sulfanyl-propanoate
HGQ
HGQ
Name:4-bromanyl-1~{H}-pyridin-2-one
Formula:C5 H4 Br N O
SMILES:BrC1=CC(=O)NC=C1
InChi:InChI=1S/C5H4BrNO/c6-4-1-2-7-5(8)3-4/h1-3H,(H,7,8)
Definition date:2018-12-06
Last modified:2019-03-15
Release date:2019-03-20
Identifier:4-bromanyl-1~{H}-pyridin-2-one
HHW
HHW
Name:(~{E})-3-[3-[(4-chlorophenyl)carbamoyl]phenyl]prop-2-enoic acid
Formula:C16 H12 Cl N O3
SMILES:OC(=O)C=Cc1cccc(c1)C(=O)Nc2ccc(Cl)cc2
InChi:InChI=1S/C16H12ClNO3/c17-13-5-7-14(8-6-13)18-16(21)12-3-1-2-11(10-12)4-9-15(19)20/h1-10H,(H,18,21)(H,19,20)/b9-4+
Definition date:2018-12-06
Last modified:2019-03-15
Release date:2019-03-20
Identifier:(~{E})-3-[3-[(4-chlorophenyl)carbamoyl]phenyl]prop-2-enoic acid
X
X
Name:2'-DEOXY-N7-(8,9-DIHYDRO-9-HYDROXY-10-DEHYDROXY-AFLATOXIN)GUANOSINE MONOPHOSPHATE
Formula:C27 H27 N5 O14 P
SMILES:P(=O)(O)(O)OCC1OC(CC1O)n2c[n+](c3C(=O)NC(N)=Nc23)C8OC7Oc6cc(c5C=4CCC(=O)C=4C(Oc5c6C7C8O)=O)OC
InChi:InChI=1S/C27H26N5O14P/c1-41-11-5-12-17(21-16(11)8-2-3-9(33)15(8)25(37)45-21)18-20(35)24(46-26(18)44-12)32-7-31(22-19(32)23(36)30-27(28)29-22)14-4-10(34)13(43-14)6-42-47(38,39)40/h5,7,10,13-14,18,20,24,26,34-35H,2-4,6H2,1H3,(H4-,28,29,30,36,38,39,40)/p+1/t10-,13+,14+,18+,20+,24+,26-/m0/s1
Definition date:1999-07-08
Last modified:2019-03-15
Identifier:2'-deoxy-7-[(6aS,8R,9R,9aR)-9-hydroxy-4-methoxy-1,11-dioxo-1,2,3,6a,8,9,9a,11-octahydrocyclopenta[c]furo[3',2':4,5]furo[2,3-h][1]benzopyran-8-yl]guanosine 5'-(dihydrogen phosphate)
KQY
KQY
Name:6-aminohexanamide
Formula:C6 H14 N2 O
SMILES:O=C(CCCCCN)N
InChi:InChI=1S/C6H14N2O/c7-5-3-1-2-4-6(8)9/h1-5,7H2,(H2,8,9)
Definition date:2019-01-08
Last modified:2019-03-15
Release date:2019-03-20
Identifier:6-aminohexanamide
8O3
8O3
Name:(R)-4-(3-amino-4-(2,4,5-trifluorophenyl)butanoyl)piperazin-2-one
Formula:C14 H16 F3 N3 O2
SMILES:C(=O)(CC(Cc1c(cc(F)c(c1)F)F)N)N2CC(NCC2)=O
InChi:InChI=1S/C14H16F3N3O2/c15-10-6-12(17)11(16)4-8(10)3-9(18)5-14(22)20-2-1-19-13(21)7-20/h4,6,9H,1-3,5,7,18H2,(H,19,21)/t9-/m1/s1
Definition date:2017-08-22
Last modified:2019-03-15
Release date:2019-03-20
Identifier:4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]piperazin-2-one
8OL
8OL
Name:(S)-4-((R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl)-3-(tert-butoxymethyl)piperazin-2-one
Formula:C19 H26 F3 N3 O3
SMILES:C(CC(Cc1c(cc(c(c1)F)F)F)N)(=O)N2C(C(=O)NCC2)COC(C)(C)C
InChi:InChI=1S/C19H26F3N3O3/c1-19(2,3)28-10-16-18(27)24-4-5-25(16)17(26)8-12(23)6-11-7-14(21)15(22)9-13(11)20/h7,9,12,16H,4-6,8,10,23H2,1-3H3,(H,24,27)/t12-,16+/m1/s1
Definition date:2017-08-22
Last modified:2019-03-15
Release date:2019-03-20
Identifier:(3S)-4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3-(tert-butoxymethyl)piperazin-2-one
KVD
KVD
Name:5-(phenylethynyl)pyridine-3-carboxylic acid
Formula:C14 H9 N O2
SMILES:c1(ccccc1)C#Cc2cncc(C(O)=O)c2
InChi:InChI=1S/C14H9NO2/c16-14(17)13-8-12(9-15-10-13)7-6-11-4-2-1-3-5-11/h1-5,8-10H,(H,16,17)
Definition date:2019-01-18
Last modified:2019-03-15
Release date:2019-03-20
Identifier:5-(phenylethynyl)pyridine-3-carboxylic acid
KW1
KW1
Name:({2-[(4-bromo-5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl}sulfanyl)acetic acid
Formula:C8 H9 Br N2 O4 S
SMILES:C(SCC(O)=O)C(Nc1c(c(C)on1)Br)=O
InChi:InChI=1S/C8H9BrN2O4S/c1-4-7(9)8(11-15-4)10-5(12)2-16-3-6(13)14/h2-3H2,1H3,(H,13,14)(H,10,11,12)
Definition date:2019-01-18
Last modified:2019-03-15
Release date:2019-03-20
Identifier:({2-[(4-bromo-5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl}sulfanyl)acetic acid
KWG
KWG
Name:3-(phenylethynyl)-2-(1H-pyrrol-1-yl)benzoic acid
Formula:C19 H13 N O2
SMILES:c3c(C#Cc1cccc(C(O)=O)c1n2cccc2)cccc3
InChi:InChI=1S/C19H13NO2/c21-19(22)17-10-6-9-16(18(17)20-13-4-5-14-20)12-11-15-7-2-1-3-8-15/h1-10,13-14H,(H,21,22)
Definition date:2019-01-21
Last modified:2019-03-15
Release date:2019-03-20
Identifier:3-(phenylethynyl)-2-(1H-pyrrol-1-yl)benzoic acid
8VU
8VU
Name:(R)-4-((R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl)-3-(tert-butoxymethyl)piperazine-2-one
Formula:C19 H26 F3 N3 O3
SMILES:C(CC(Cc1c(cc(c(c1)F)F)F)N)(N2C(COC(C)(C)C)C(NCC2)=O)=O
InChi:InChI=1S/C19H26F3N3O3/c1-19(2,3)28-10-16-18(27)24-4-5-25(16)17(26)8-12(23)6-11-7-14(21)15(22)9-13(11)20/h7,9,12,16H,4-6,8,10,23H2,1-3H3,(H,24,27)/t12-,16-/m1/s1
Definition date:2017-10-10
Last modified:2019-03-15
Release date:2019-03-20
Identifier:(3R)-4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3-(tert-butoxymethyl)piperazin-2-one
GMQ
GMQ
Name:6-~{tert}-butyl-8-fluoranyl-2-[2-(hydroxymethyl)-3-[1-methyl-5-[(5-morpholin-4-ylcarbonylpyridin-2-yl)amino]-6-oxidanylidene-pyridazin-3-yl]phenyl]phthalazin-1-one
Formula:C34 H34 F N7 O5
SMILES:CN1N=C(C=C(Nc2ccc(cn2)C(=O)N3CCOCC3)C1=O)c4cccc(N5N=Cc6cc(cc(F)c6C5=O)C(C)(C)C)c4CO
InChi:InChI=1S/C34H34FN7O5/c1-34(2,3)22-14-21-18-37-42(33(46)30(21)25(35)15-22)28-7-5-6-23(24(28)19-43)26-16-27(32(45)40(4)39-26)38-29-9-8-20(17-36-29)31(44)41-10-12-47-13-11-41/h5-9,14-18,43H,10-13,19H2,1-4H3,(H,36,38)
Definition date:2018-09-28
Last modified:2019-03-15
Release date:2019-03-20
Identifier:6-~{tert}-butyl-8-fluoranyl-2-[2-(hydroxymethyl)-3-[1-methyl-5-[(5-morpholin-4-ylcarbonylpyridin-2-yl)amino]-6-oxidanylidene-pyridazin-3-yl]phenyl]phthalazin-1-one
GMW
GMW
Name:(9~{S})-12-(6-~{tert}-butyl-8-fluoranyl-1-oxidanylidene-phthalazin-2-yl)-6-methyl-4-[(5-morpholin-4-ylcarbonylpyridin-2-yl)amino]-9-oxidanyl-6-azatricyclo[9.4.0.0^{2,7}]pentadeca-1(15),2(7),3,11,13-pentaen-5-one
Formula:C37 H37 F N6 O5
SMILES:CN1C(=O)C(=CC2=C1C[CH](O)Cc3c(cccc23)N4N=Cc5cc(cc(F)c5C4=O)C(C)(C)C)Nc6ccc(cn6)C(=O)N7CCOCC7
InChi:InChI=1S/C37H37FN6O5/c1-37(2,3)23-14-22-20-40-44(36(48)33(22)28(38)15-23)30-7-5-6-25-26(30)16-24(45)17-31-27(25)18-29(35(47)42(31)4)41-32-9-8-21(19-39-32)34(46)43-10-12-49-13-11-43/h5-9,14-15,18-20,24,45H,10-13,16-17H2,1-4H3,(H,39,41)/t24-/m0/s1
Definition date:2018-09-28
Last modified:2019-03-15
Release date:2019-03-20
Identifier:(9~{S})-12-(6-~{tert}-butyl-8-fluoranyl-1-oxidanylidene-phthalazin-2-yl)-6-methyl-4-[(5-morpholin-4-ylcarbonylpyridin-2-yl)amino]-9-oxidanyl-6-azatricyclo[9.4.0.0^{2,7}]pentadeca-1(15),2(7),3,11,13-pentaen-5-one
F81
F81
Name:2-bromo-6-methoxyphenol
Formula:C7 H7 Br O2
SMILES:c1(c(cccc1OC)Br)O
InChi:InChI=1S/C7H7BrO2/c1-10-6-4-2-3-5(8)7(6)9/h2-4,9H,1H3
Definition date:2018-03-12
Last modified:2019-03-15
Release date:2019-03-20
Identifier:2-bromo-6-methoxyphenol
F8J
F8J
Name:2-{6-({[2-(1H-indol-3-yl)ethyl]carbamothioyl}amino)-3-[(4-methylpiperazin-1-yl)methyl]-1H-indol-1-yl}-N-(propan-2-yl)acetamide
Formula:C30 H39 N7 O S
SMILES:n1(c3cc(ccc3c(c1)CN2CCN(C)CC2)NC(=S)NCCc4cnc5ccccc45)CC(=O)NC(C)C
InChi:InChI=1S/C30H39N7OS/c1-21(2)33-29(38)20-37-19-23(18-36-14-12-35(3)13-15-36)26-9-8-24(16-28(26)37)34-30(39)31-11-10-22-17-32-27-7-5-4-6-25(22)27/h4-9,16-17,19,21,32H,10-15,18,20H2,1-3H3,(H,33,38)(H2,31,34,39)
Definition date:2018-03-15
Last modified:2019-03-15
Release date:2019-03-20
Identifier:2-{6-({[2-(1H-indol-3-yl)ethyl]carbamothioyl}amino)-3-[(4-methylpiperazin-1-yl)methyl]-1H-indol-1-yl}-N-(propan-2-yl)acetamide
F9G
F9G
Name:5-bromo-2-methoxyphenol
Formula:C7 H7 Br O2
SMILES:c1(c(ccc(c1)Br)OC)O
InChi:InChI=1S/C7H7BrO2/c1-10-7-3-2-5(8)4-6(7)9/h2-4,9H,1H3
Definition date:2018-03-20
Last modified:2019-03-15
Release date:2019-03-20
Identifier:5-bromo-2-methoxyphenol

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