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E93
E93
Name:ethyl 1-(cyclopentylmethyl)-5-pyridin-4-yl-indole-2-carboxylate
Formula:C22 H24 N2 O2
SMILES:CCOC(=O)c1cc2cc(ccc2n1CC3CCCC3)c4ccncc4
InChi:InChI=1S/C22H24N2O2/c1-2-26-22(25)21-14-19-13-18(17-9-11-23-12-10-17)7-8-20(19)24(21)15-16-5-3-4-6-16/h7-14,16H,2-6,15H2,1H3
Definition date:2022-01-04
Last modified:2022-12-23
Release date:2022-12-28
Identifier:ethyl 1-(cyclopentylmethyl)-5-pyridin-4-yl-indole-2-carboxylate
E9I
E9I
Name:2-(3,4-dimethoxyphenyl)ethanamide
Formula:C10 H13 N O3
SMILES:COc1ccc(CC(N)=O)cc1OC
InChi:InChI=1S/C10H13NO3/c1-13-8-4-3-7(6-10(11)12)5-9(8)14-2/h3-5H,6H2,1-2H3,(H2,11,12)
Definition date:2022-01-04
Last modified:2022-12-23
Release date:2022-12-28
Identifier:2-(3,4-dimethoxyphenyl)ethanamide
WHL
WHL
Name:N,N'-(1,4-phenylene)diacetamide
Formula:C10 H12 N2 O2
SMILES:O=C(C)Nc1ccc(cc1)NC(C)=O
InChi:InChI=1S/C10H12N2O2/c1-7(13)11-9-3-5-10(6-4-9)12-8(2)14/h3-6H,1-2H3,(H,11,13)(H,12,14)
Definition date:2022-05-04
Last modified:2022-12-23
Release date:2022-12-28
Identifier:N,N'-(1,4-phenylene)diacetamide
WJ6
WJ6
Name:1-[(2E)-4-{5-carbamoyl-2-[(1-ethyl-3-methyl-1H-pyrazole-5-carbonyl)amino]-7-[3-(morpholin-4-yl)propoxy]-1H-benzimidazol-1-yl}but-2-en-1-yl]-2-[(1-ethyl-3-methyl-1H-pyrazole-5-carbonyl)amino]-7-methyl-1H-furo[3,2-e]benzimidazole-5-carboxamide
Formula:C44 H51 N13 O7
SMILES:Cc1cc(n(CC)n1)C(=O)Nc1nc2cc(C(N)=O)c3oc(C)cc3c2n1CC=CCn1c(NC(=O)c2cc(C)nn2CC)nc2cc(cc(OCCCN3CCOCC3)c21)C(N)=O
InChi:InChI=1S/C44H51N13O7/c1-6-56-33(19-25(3)51-56)41(60)49-43-48-32-24-30(40(46)59)38-29(21-27(5)64-38)36(32)54(43)12-8-9-13-55-37-31(47-44(55)50-42(61)34-20-26(4)52-57(34)7-2)22-28(39(45)58)23-35(37)63-16-10-11-53-14-17-62-18-15-53/h8-9,19-24H,6-7,10-18H2,1-5H3,(H2,45,58)(H2,46,59)(H,47,50,61)(H,48,49,60)/b9-8+
Definition date:2022-09-13
Last modified:2022-12-23
Release date:2022-12-28
Identifier:1-[(2E)-4-{5-carbamoyl-2-[(1-ethyl-3-methyl-1H-pyrazole-5-carbonyl)amino]-7-[3-(morpholin-4-yl)propoxy]-1H-benzimidazol-1-yl}but-2-en-1-yl]-2-[(1-ethyl-3-methyl-1H-pyrazole-5-carbonyl)amino]-7-methyl-1H-furo[3,2-e]benzimidazole-5-carboxamide
WVE
WVE
Name:(3aS,4R,9bR)-4-(2-chloro-4-hydroxyphenyl)-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline-8-sulfonamide
Formula:C18 H19 Cl N2 O3 S
SMILES:NS(=O)(=O)c1ccc2NC(C3CCCC3c2c1)c1ccc(O)cc1Cl
InChi:InChI=1S/C18H19ClN2O3S/c19-16-8-10(22)4-6-14(16)18-13-3-1-2-12(13)15-9-11(25(20,23)24)5-7-17(15)21-18/h4-9,12-13,18,21-22H,1-3H2,(H2,20,23,24)/t12-,13+,18-/m1/s1
Definition date:2022-10-21
Last modified:2022-12-23
Release date:2022-12-28
Identifier:(3aS,4R,9bR)-4-(2-chloro-4-hydroxyphenyl)-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline-8-sulfonamide
WVR
WVR
Name:(3aR,4S,9bS)-4-(4-hydroxyphenyl)-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline-8-sulfonamide
Formula:C18 H20 N2 O3 S
SMILES:NS(=O)(=O)c1ccc2NC(C3CCCC3c2c1)c1ccc(O)cc1
InChi:InChI=1S/C18H20N2O3S/c19-24(22,23)13-8-9-17-16(10-13)14-2-1-3-15(14)18(20-17)11-4-6-12(21)7-5-11/h4-10,14-15,18,20-21H,1-3H2,(H2,19,22,23)/t14-,15+,18+/m0/s1
Definition date:2022-10-21
Last modified:2022-12-23
Release date:2022-12-28
Identifier:(3aR,4S,9bS)-4-(4-hydroxyphenyl)-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline-8-sulfonamide
WVW
WVW
Name:(3aS,4R,9bR)-4-(4-hydroxyphenyl)-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline-8-sulfonamide
Formula:C18 H20 N2 O3 S
SMILES:NS(=O)(=O)c1ccc2NC(C3CCCC3c2c1)c1ccc(O)cc1
InChi:InChI=1S/C18H20N2O3S/c19-24(22,23)13-8-9-17-16(10-13)14-2-1-3-15(14)18(20-17)11-4-6-12(21)7-5-11/h4-10,14-15,18,20-21H,1-3H2,(H2,19,22,23)/t14-,15+,18+/m1/s1
Definition date:2022-10-21
Last modified:2022-12-23
Release date:2022-12-28
Identifier:(3aS,4R,9bR)-4-(4-hydroxyphenyl)-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline-8-sulfonamide
H8T
H8T
Name:Virginiamycin M
Formula:C28 H33 N3 O7
SMILES:CC(C)[CH]1OC(=O)c2cccn2C(=O)c3coc(CC(=O)C[CH](O)C=C(C)C=CCNC(=O)C=C[CH]1C)n3
InChi:InChI=1S/C28H33N3O7/c1-17(2)26-19(4)9-10-24(34)29-11-5-7-18(3)13-20(32)14-21(33)15-25-30-22(16-37-25)27(35)31-12-6-8-23(31)28(36)38-26/h5-10,12-13,16-17,19-20,26,32H,11,14-15H2,1-4H3,(H,29,34)/b7-5+,10-9+,18-13+/t19-,20-,26-/m1/s1
Definition date:2018-11-26
Last modified:2022-12-19
Release date:2020-07-08
Identifier:(10~{R},11~{R},12~{E},17~{E},19~{E},21~{S})-11,19-dimethyl-21-oxidanyl-10-propan-2-yl-9,26-dioxa-3,15,28-triazatricyclo[23.2.1.0^{3,7}]octacosa-1(27),4,6,12,17,19,25(28)-heptaene-2,8,14,23-tetrone
GC0
GC0
Name:(3S,4S)-4-(3-{5-carbamoyl-2-[(1-ethyl-3-methyl-1H-pyrazole-5-carbonyl)amino]-7-methoxy-1H-benzimidazol-1-yl}propyl)-2-[(1-ethyl-3-methyl-1H-pyrazole-5-carbonyl)amino]-4,5-dihydroimidazo[1,5,4-de][1,4]benzoxazine-8-carboxamide
Formula:C36 H40 N12 O6
SMILES:Cc1cc(n(CC)n1)C(=O)Nc1nc2cc(cc(OC)c2n1CCCC1COc2cc(cc3nc(NC(=O)c4cc(C)nn4CC)n1c23)C(N)=O)C(N)=O
InChi:InChI=1S/C36H40N12O6/c1-6-46-25(11-18(3)43-46)33(51)41-35-39-23-13-20(31(37)49)15-27(53-5)29(23)45(35)10-8-9-22-17-54-28-16-21(32(38)50)14-24-30(28)48(22)36(40-24)42-34(52)26-12-19(4)44-47(26)7-2/h11-16,22H,6-10,17H2,1-5H3,(H2,37,49)(H2,38,50)(H,39,41,51)(H,40,42,52)/t22-/m0/s1
Definition date:2021-12-20
Last modified:2022-12-16
Release date:2022-12-21
Identifier:(3S,4S)-4-(3-{5-carbamoyl-2-[(1-ethyl-3-methyl-1H-pyrazole-5-carbonyl)amino]-7-methoxy-1H-benzimidazol-1-yl}propyl)-2-[(1-ethyl-3-methyl-1H-pyrazole-5-carbonyl)amino]-4,5-dihydroimidazo[1,5,4-de][1,4]benzoxazine-8-carboxamide
GD2
GD2
Name:(3S,4S)-2-[(1-ethyl-3-methyl-1H-pyrazole-5-carbonyl)amino]-4-(prop-2-en-1-yl)-4,5-dihydroimidazo[1,5,4-de][1,4]benzoxazine-8-carboxamide
Formula:C20 H22 N6 O3
SMILES:Cc1cc(n(CC)n1)C(=O)Nc1nc2cc(cc3OCC(CC=C)n1c32)C(N)=O
InChi:InChI=1S/C20H22N6O3/c1-4-6-13-10-29-16-9-12(18(21)27)8-14-17(16)26(13)20(22-14)23-19(28)15-7-11(3)24-25(15)5-2/h4,7-9,13H,1,5-6,10H2,2-3H3,(H2,21,27)(H,22,23,28)/t13-/m0/s1
Definition date:2021-12-20
Last modified:2022-12-16
Release date:2022-12-21
Identifier:(3S,4S)-2-[(1-ethyl-3-methyl-1H-pyrazole-5-carbonyl)amino]-4-(prop-2-en-1-yl)-4,5-dihydroimidazo[1,5,4-de][1,4]benzoxazine-8-carboxamide
J26
J26
Name:N-[(2S)-1-[(4-cyanophenyl)amino]-4-cyclopropyl-1-oxidanylidene-butan-2-yl]-3,6,6-trimethyl-4-oxidanylidene-5,7-dihydro-1H-indole-2-carboxamide
Formula:C26 H30 N4 O3
SMILES:Cc1c([nH]c2CC(C)(C)CC(=O)c12)C(=O)N[CH](CCC3CC3)C(=O)Nc4ccc(cc4)C#N
InChi:InChI=1S/C26H30N4O3/c1-15-22-20(12-26(2,3)13-21(22)31)29-23(15)25(33)30-19(11-8-16-4-5-16)24(32)28-18-9-6-17(14-27)7-10-18/h6-7,9-10,16,19,29H,4-5,8,11-13H2,1-3H3,(H,28,32)(H,30,33)/t19-/m0/s1
Definition date:2021-03-24
Last modified:2022-12-16
Release date:2022-12-21
Identifier:~{N}-[(2~{S})-1-[(4-cyanophenyl)amino]-4-cyclopropyl-1-oxidanylidene-butan-2-yl]-3,6,6-trimethyl-4-oxidanylidene-5,7-dihydro-1~{H}-indole-2-carboxamide
J6X
J6X
Name:2-(4-methyl-1,3-thiazol-2-yl)-1-benzothiophen-3-ol
Formula:C12 H9 N O S2
SMILES:Cc1csc(n1)c2sc3ccccc3c2O
InChi:InChI=1S/C12H9NOS2/c1-7-6-15-12(13-7)11-10(14)8-4-2-3-5-9(8)16-11/h2-6,14H,1H3
Definition date:2022-08-08
Last modified:2022-12-16
Release date:2022-12-21
Identifier:2-(4-methyl-1,3-thiazol-2-yl)-1-benzothiophen-3-ol
8KZ
8KZ
Name:3-[(E)-2-(4-hydroxyphenyl)ethenyl]-5-methoxy-phenol
Formula:C15 H14 O3
SMILES:COc1cc(O)cc(C=Cc2ccc(O)cc2)c1
InChi:InChI=1S/C15H14O3/c1-18-15-9-12(8-14(17)10-15)3-2-11-4-6-13(16)7-5-11/h2-10,16-17H,1H3/b3-2+
Synonyms:Pinostilbene
Definition date:2021-12-21
Last modified:2022-12-16
Release date:2022-12-21
Identifier:3-[(~{E})-2-(4-hydroxyphenyl)ethenyl]-5-methoxy-phenol
8QU
8QU
Name:(3S)-1-(4-nitro-2,1,3-benzoxadiazol-7-yl)piperidine-3-carboxylic acid
Formula:C12 H12 N4 O5
SMILES:OC(=O)[CH]1CCCN(C1)c2ccc(c3nonc23)[N+]([O-])=O
InChi:InChI=1S/C12H12N4O5/c17-12(18)7-2-1-5-15(6-7)8-3-4-9(16(19)20)11-10(8)13-21-14-11/h3-4,7H,1-2,5-6H2,(H,17,18)/t7-/m0/s1
Definition date:2021-12-24
Last modified:2022-12-16
Release date:2022-12-21
Identifier:(3~{S})-1-(4-nitro-2,1,3-benzoxadiazol-7-yl)piperidine-3-carboxylic acid
GID
GID
Name:5-nitro-1H-indole-2-carboxylic acid
Formula:C9 H6 N2 O4
SMILES:O=N(=O)c1cc2cc([NH]c2cc1)C(=O)O
InChi:InChI=1S/C9H6N2O4/c12-9(13)8-4-5-3-6(11(14)15)1-2-7(5)10-8/h1-4,10H,(H,12,13)
Definition date:2022-01-14
Last modified:2022-12-16
Release date:2022-12-21
Identifier:5-nitro-1H-indole-2-carboxylic acid
JYR
JYR
Name:methyl 3-oxidanyl-5-[oxidanyl(oxidanylidene)-$l^{4}-azanyl]-1-benzothiophene-2-carboxylate
Formula:C10 H7 N O5 S
SMILES:COC(=O)c1sc2ccc(cc2c1O)[N+]([O-])=O
InChi:InChI=1S/C10H7NO5S/c1-16-10(13)9-8(12)6-4-5(11(14)15)2-3-7(6)17-9/h2-4,12H,1H3
Definition date:2022-09-02
Last modified:2022-12-16
Release date:2022-12-21
Identifier:methyl 5-nitro-3-oxidanyl-1-benzothiophene-2-carboxylate
I8T
I8T
Name:(2S)-2-[(2-azanyl-4-oxidanylidene-3H-pteridin-7-yl)carbonylamino]-3-(4-hydroxyphenyl)propanoic acid
Formula:C16 H14 N6 O5
SMILES:NC1=Nc2nc(cnc2C(=O)N1)C(=O)N[CH](Cc3ccc(O)cc3)C(O)=O
InChi:InChI=1S/C16H14N6O5/c17-16-21-12-11(14(25)22-16)18-6-10(19-12)13(24)20-9(15(26)27)5-7-1-3-8(23)4-2-7/h1-4,6,9,23H,5H2,(H,20,24)(H,26,27)(H3,17,19,21,22,25)/t9-/m0/s1
Synonyms: (2-amino-4-oxo-3,4-dihydropteridine-7-carbonyl)-L-tyrosine
Definition date:2022-06-16
Last modified:2022-12-16
Release date:2022-12-21
Identifier:(2~{S})-2-[(2-azanyl-4-oxidanylidene-3~{H}-pteridin-7-yl)carbonylamino]-3-(4-hydroxyphenyl)propanoic acid
I9P
I9P
Name:(2R)-2-[(2-azanyl-4-oxidanylidene-3H-pteridin-7-yl)carbonylamino]-3-(4-hydroxyphenyl)propanoic acid
Formula:C16 H14 N6 O5
SMILES:NC1=Nc2nc(cnc2C(=O)N1)C(=O)N[CH](Cc3ccc(O)cc3)C(O)=O
InChi:InChI=1S/C16H14N6O5/c17-16-21-12-11(14(25)22-16)18-6-10(19-12)13(24)20-9(15(26)27)5-7-1-3-8(23)4-2-7/h1-4,6,9,23H,5H2,(H,20,24)(H,26,27)(H3,17,19,21,22,25)/t9-/m1/s1
Synonyms:(2-amino-4-oxo-3,4-dihydropteridine-7-carbonyl)-D-tyrosine
Definition date:2022-06-17
Last modified:2022-12-16
Release date:2022-12-21
Identifier:(2~{R})-2-[(2-azanyl-4-oxidanylidene-3~{H}-pteridin-7-yl)carbonylamino]-3-(4-hydroxyphenyl)propanoic acid
IEK
IEK
Name:(2S)-2-[(2-azanyl-4-oxidanylidene-3H-pteridin-7-yl)carbonylamino]-3-phenyl-propanoic acid
Formula:C16 H14 N6 O4
SMILES:NC1=Nc2nc(cnc2C(=O)N1)C(=O)N[CH](Cc3ccccc3)C(O)=O
InChi:InChI=1S/C16H14N6O4/c17-16-21-12-11(14(24)22-16)18-7-10(19-12)13(23)20-9(15(25)26)6-8-4-2-1-3-5-8/h1-5,7,9H,6H2,(H,20,23)(H,25,26)(H3,17,19,21,22,24)/t9-/m0/s1
Synonyms:(2-amino-4-oxo-3,4-dihydropteridine-7-carbonyl)-D-tyrosine
Definition date:2022-06-28
Last modified:2022-12-16
Release date:2022-12-21
Identifier:(2~{S})-2-[(2-azanyl-4-oxidanylidene-3~{H}-pteridin-7-yl)carbonylamino]-3-phenyl-propanoic acid
IEW
IEW
Name:(2R)-2-[(2-azanyl-4-oxidanylidene-3H-pteridin-7-yl)carbonylamino]-3-phenyl-propanoic acid
Formula:C16 H14 N6 O4
SMILES:NC1=Nc2nc(cnc2C(=O)N1)C(=O)NC(Cc3ccccc3)C(O)=O
InChi:InChI=1S/C16H14N6O4/c17-16-21-12-11(14(24)22-16)18-7-10(19-12)13(23)20-9(15(25)26)6-8-4-2-1-3-5-8/h1-5,7,9H,6H2,(H,20,23)(H,25,26)(H3,17,19,21,22,24)
Synonyms:(2-amino-4-oxo-3,4-dihydropteridine-7-carbonyl)-D-phenylalanine
Definition date:2022-06-28
Last modified:2022-12-16
Release date:2022-12-21
Identifier:(2~{R})-2-[(2-azanyl-4-oxidanylidene-3~{H}-pteridin-7-yl)carbonylamino]-3-phenyl-propanoic acid
IEZ
IEZ
Name:(2S)-2-[(2-azanyl-4-oxidanylidene-3H-pteridin-7-yl)carbonylamino]-3-(4-fluorophenyl)propanoic acid
Formula:C16 H13 F N6 O4
SMILES:NC1=Nc2nc(cnc2C(=O)N1)C(=O)N[CH](Cc3ccc(F)cc3)C(O)=O
InChi:InChI=1S/C16H13FN6O4/c17-8-3-1-7(2-4-8)5-9(15(26)27)21-13(24)10-6-19-11-12(20-10)22-16(18)23-14(11)25/h1-4,6,9H,5H2,(H,21,24)(H,26,27)(H3,18,20,22,23,25)/t9-/m0/s1
Synonyms:(S)-2-(2-amino-4-oxo-3,4-dihydropteridine-7-carboxamido)-3-(4-fluorophenyl)propanoic acid
Definition date:2022-06-28
Last modified:2022-12-16
Release date:2022-12-21
Identifier:(2~{S})-2-[(2-azanyl-4-oxidanylidene-3~{H}-pteridin-7-yl)carbonylamino]-3-(4-fluorophenyl)propanoic acid
IF4
IF4
Name:(2S)-2-[(2-azanyl-4-oxidanylidene-3H-pteridin-7-yl)carbonylamino]-2-phenyl-ethanoic acid
Formula:C15 H12 N6 O4
SMILES:NC1=Nc2nc(cnc2C(=O)N1)C(=O)N[CH](C(O)=O)c3ccccc3
InChi:InChI=1S/C15H12N6O4/c16-15-20-11-10(13(23)21-15)17-6-8(18-11)12(22)19-9(14(24)25)7-4-2-1-3-5-7/h1-6,9H,(H,19,22)(H,24,25)(H3,16,18,20,21,23)/t9-/m0/s1
Synonyms:(S)-2-(2-amino-4-oxo-3,4-dihydropteridine-7-carboxamido)-2-phenylacetic acid
Definition date:2022-06-28
Last modified:2022-12-16
Release date:2022-12-21
Identifier:(2~{S})-2-[(2-azanyl-4-oxidanylidene-3~{H}-pteridin-7-yl)carbonylamino]-2-phenyl-ethanoic acid
IFH
IFH
Name:(2R)-2-[(2-azanyl-4-oxidanylidene-3H-pteridin-7-yl)carbonylamino]-2-phenyl-ethanoic acid
Formula:C15 H12 N6 O4
SMILES:NC1=Nc2nc(cnc2C(=O)N1)C(=O)NC(C(O)=O)c3ccccc3
InChi:InChI=1S/C15H12N6O4/c16-15-20-11-10(13(23)21-15)17-6-8(18-11)12(22)19-9(14(24)25)7-4-2-1-3-5-7/h1-6,9H,(H,19,22)(H,24,25)(H3,16,18,20,21,23)
Synonyms:(R)-2-(2-amino-4-oxo-3,4-dihydropteridine-7-carboxamido)-2-phenylacetic acid
Definition date:2022-06-28
Last modified:2022-12-16
Release date:2022-12-21
Identifier:(2~{R})-2-[(2-azanyl-4-oxidanylidene-3~{H}-pteridin-7-yl)carbonylamino]-2-phenyl-ethanoic acid
IFQ
IFQ
Name:(2S)-2-[(2-azanyl-4-oxidanylidene-3H-pteridin-7-yl)carbonylamino]-4-phenyl-butanoic acid
Formula:C17 H16 N6 O4
SMILES:NC1=Nc2nc(cnc2C(=O)N1)C(=O)N[CH](CCc3ccccc3)C(O)=O
InChi:InChI=1S/C17H16N6O4/c18-17-22-13-12(15(25)23-17)19-8-11(20-13)14(24)21-10(16(26)27)7-6-9-4-2-1-3-5-9/h1-5,8,10H,6-7H2,(H,21,24)(H,26,27)(H3,18,20,22,23,25)/t10-/m0/s1
Synonyms:(S)-2-(2-amino-4-oxo-3,4-dihydropteridine-7-carboxamido)-4-phenylbutanoic acid
Definition date:2022-06-28
Last modified:2022-12-16
Release date:2022-12-21
Identifier:(2~{S})-2-[(2-azanyl-4-oxidanylidene-3~{H}-pteridin-7-yl)carbonylamino]-4-phenyl-butanoic acid
IFX
IFX
Name:2-azanyl-4-oxidanylidene-N-[(2S)-1-oxidanyl-3-phenyl-propan-2-yl]-3H-pteridine-7-carboxamide
Formula:C16 H16 N6 O3
SMILES:NC1=Nc2nc(cnc2C(=O)N1)C(=O)N[CH](CO)Cc3ccccc3
InChi:InChI=1S/C16H16N6O3/c17-16-21-13-12(15(25)22-16)18-7-11(20-13)14(24)19-10(8-23)6-9-4-2-1-3-5-9/h1-5,7,10,23H,6,8H2,(H,19,24)(H3,17,20,21,22,25)/t10-/m0/s1
Synonyms:(S)-2-amino-N-(1-hydroxy-3-phenylpropan-2-yl)-4-oxo-3,4-dihydropteridine-7-carboxamide
Definition date:2022-06-28
Last modified:2022-12-16
Release date:2022-12-21
Identifier:2-azanyl-4-oxidanylidene-~{N}-[(2~{S})-1-oxidanyl-3-phenyl-propan-2-yl]-3~{H}-pteridine-7-carboxamide

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