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3GE
3GE
Name:N-[(1E)-2-formyl-3-hydroxyprop-1-en-1-yl]-3-[(S)-sulfino]-D-valine
Formula:C9 H15 N O6 S
SMILES:O=S(O)C(C)(C)C(NC=C(/CO)C=O)C(=O)O
InChi:InChI=1S/C9H15NO6S/c1-9(2,17(15)16)7(8(13)14)10-3-6(4-11)5-12/h3-4,7,10,12H,5H2,1-2H3,(H,13,14)(H,15,16)/b6-3-/t7-/m0/s1
Definition date:2014-08-15
Last modified:2024-05-08
Release date:2015-01-21
Identifier:N-[(1E)-2-formyl-3-hydroxyprop-1-en-1-yl]-3-[(S)-sulfino]-D-valine
BU0
BU0
Name:6-azanyl-2-oxidanylidene-N-[(1S)-1-phenylethyl]-7-(phenylmethyl)-1$l^{4},9-diaza-7-azoniatricyclo[8.4.0.0^{3,8}]tetradeca-1(14),3(8),4,6,10,12-hexaene-5-carboxamide
Formula:C27 H25 N5 O2
SMILES:CC(NC(=O)c1cc2C(=O)[n+]3ccccc3Nc2[n+](Cc2ccccc2)c1N)c1ccccc1
InChi:InChI=1S/C27H23N5O2/c1-18(20-12-6-3-7-13-20)29-26(33)21-16-22-25(30-23-14-8-9-15-31(23)27(22)34)32(24(21)28)17-19-10-4-2-5-11-19/h2-16,18,28H,17H2,1H3,(H,29,33)/p+2/t18-/m0/s1
Definition date:2019-03-07
Last modified:2024-05-08
Release date:2020-02-19
Identifier:2-amino-1-benzyl-5-oxo-3-{[(1S)-1-phenylethyl]carbamoyl}-5,11-dihydrodipyrido[1,2-a:2',3'-d]pyrimidine-1,6-diium
B3D
B3D
Name:3-AMINOPENTANEDIOIC ACID
Formula:C5 H9 N O4
SMILES:O=C(O)CC(N)CC(=O)O
InChi:InChI=1S/C5H9NO4/c6-3(1-4(7)8)2-5(9)10/h3H,1-2,6H2,(H,7,8)(H,9,10)
Synonyms:BETA-HOMOASPARTATE
Definition date:2007-02-28
Last modified:2024-05-07
Identifier:3-aminopentanedioic acid
CIV
CIV
Name:2-[2-[(1~{S})-1,5-bis(azanyl)pentyl]-4-[(4-hydroxyphenyl)methyl]-5-oxidanylidene-imidazol-1-yl]ethanamide
Formula:C17 H24 N5 O3
SMILES:NCCCCC(N)C=1N=C(Cc2ccc(O)cc2)C(=O)[N+]=1CC(N)=O
InChi:InChI=1S/C17H23N5O3/c18-8-2-1-3-13(19)16-21-14(17(25)22(16)10-15(20)24)9-11-4-6-12(23)7-5-11/h4-7,13H,1-3,8-10,18-19H2,(H2-,20,23,24)/p+1/t13-/m0/s1
Synonyms:CHROMOPHORE (LYS-TYR-GLY)
Definition date:2021-11-22
Last modified:2024-05-06
Release date:2022-04-20
Identifier:3-(2-amino-2-oxoethyl)-2-[(1S)-1,5-diaminopentyl]-5-[(4-hydroxyphenyl)methyl]-4-oxo-4H-imidazol-3-ium
4M9
4M9
Name:(4Z)-4-imino-4-[(4Z)-4-(1H-indol-3-ylmethylidene)-5-oxo-1-(2-oxoethyl)-4,5-dihydro-1H-imidazol-2-yl]butanamide
Formula:C18 H17 N5 O3
SMILES:O=C1/C(N=C(N1CC=O)/C(CCC(=O)N)=N)=C/c2cnc3ccccc23
InChi:InChI=1S/C18H17N5O3/c19-13(5-6-16(20)25)17-22-15(18(26)23(17)7-8-24)9-11-10-21-14-4-2-1-3-12(11)14/h1-4,8-10,19,21H,5-7H2,(H2,20,25)/b15-9-,19-13+
Synonyms:CHROMOPHORE (GLN-TRP-GLY)
Definition date:2015-04-15
Last modified:2024-05-06
Release date:2015-12-23
Identifier:(4Z)-4-imino-4-[(4Z)-4-(1H-indol-3-ylmethylidene)-5-oxo-1-(2-oxoethyl)-4,5-dihydro-1H-imidazol-2-yl]butanamide
WNO
WNO
Name:2-[(2~{R})-1-ethylimidazolidin-2-yl]-6-pyridin-2-yl-pyridine
Formula:C15 H18 N4
SMILES:CCN1CCN[CH]1c2cccc(n2)c3ccccn3
InChi:InChI=1S/C15H18N4/c1-2-19-11-10-17-15(19)14-8-5-7-13(18-14)12-6-3-4-9-16-12/h3-9,15,17H,2,10-11H2,1H3/t15-/m1/s1
Definition date:2023-10-09
Last modified:2024-05-03
Release date:2024-05-08
Identifier:2-[(2~{R})-1-ethylimidazolidin-2-yl]-6-pyridin-2-yl-pyridine
Y2W
Y2W
Name:[(1~{S},2~{R},3~{R},4~{S},6~{R})-6-azanyl-2,3,4-tris(oxidanyl)cyclohexyl]methanesulfonic acid
Formula:C7 H15 N O6 S
SMILES:N[CH]1C[CH](O)[CH](O)[CH](O)[CH]1C[S](O)(=O)=O
InChi:InChI=1S/C7H15NO6S/c8-4-1-5(9)7(11)6(10)3(4)2-15(12,13)14/h3-7,9-11H,1-2,8H2,(H,12,13,14)/t3-,4+,5-,6+,7+/m0/s1
Definition date:2023-11-16
Last modified:2024-05-03
Release date:2024-05-08
Identifier:[(1~{S},2~{R},3~{R},4~{S},6~{R})-6-azanyl-2,3,4-tris(oxidanyl)cyclohexyl]methanesulfonic acid
Y6Z
Y6Z
Name:Antascomicine B
Formula:C37 H57 N O10
SMILES:C[CH]1CC[CH](OC(=O)[CH]2CCCCN2C(=O)C(=O)[C]3(O)O[CH](CC[CH]3C)[CH](C)C(=O)C=CCCC=C1)[CH](C)C[CH]4CC[CH](O)[CH](O)[CH]4O
InChi:InChI=1S/C37H57NO10/c1-22-11-7-5-6-8-13-28(39)25(4)31-19-15-24(3)37(46,48-31)34(43)35(44)38-20-10-9-12-27(38)36(45)47-30(18-14-22)23(2)21-26-16-17-29(40)33(42)32(26)41/h7-8,11,13,22-27,29-33,40-42,46H,5-6,9-10,12,14-21H2,1-4H3/b11-7+,13-8+/t22-,23+,24+,25-,26-,27-,29+,30-,31-,32-,33-,37+/m0/s1
Synonyms: (1R,9S,12S,15S,16E,20E,23R,24S,27R)-1-Hydroxy-15,23,27-trimethyl-12-{(2R)-1-[(1S,2S,3S,4R)-2,3,4-trihydroxycyclohexyl]-2-propanyl}-11,28-dioxa-4-azatricyclo[22.3.1.0~4,9~]octacosa-16,20-diene-2,3,10,22-tetrone
Definition date:2023-11-23
Last modified:2024-05-03
Release date:2024-05-08
Identifier:(1~{R},9~{S},12~{S},15~{R},16~{E},20~{E},23~{R},24~{S},27~{R})-15,23,27-trimethyl-1-oxidanyl-12-[(2~{R})-1-[(1~{S},2~{S},3~{S},4~{R})-2,3,4-tris(oxidanyl)cyclohexyl]propan-2-yl]-11,28-dioxa-4-azatricyclo[22.3.1.0^{4,9}]octacosa-16,20-diene-2,3,10,22-tetrone
A1ACD
A1ACD
Name:1-{2-deoxy-5-O-[(R)-hydroxy{[(S)-hydroxy(phosphonooxy)phosphoryl]methyl}phosphoryl]-beta-D-threo-pentofuranosyl}-5-methylpyrimidine-2,4(1H,3H)-dione
Formula:C11 H19 N2 O13 P3
SMILES:O=P(O)(O)OP(=O)(O)CP(=O)(O)OCC1OC(CC1O)N1C=C(C)C(=O)NC1=O
InChi:InChI=1S/C11H19N2O13P3/c1-6-3-13(11(16)12-10(6)15)9-2-7(14)8(25-9)4-24-27(17,18)5-28(19,20)26-29(21,22)23/h3,7-9,14H,2,4-5H2,1H3,(H,17,18)(H,19,20)(H,12,15,16)(H2,21,22,23)/t7-,8-,9-/m1/s1
Definition date:2024-01-10
Last modified:2024-05-03
Release date:2024-05-08
Identifier:1-{2-deoxy-5-O-[(R)-hydroxy{[(S)-hydroxy(phosphonooxy)phosphoryl]methyl}phosphoryl]-beta-D-threo-pentofuranosyl}-5-methylpyrimidine-2,4(1H,3H)-dione
A1AD7
A1AD7
Name:(4P)-4-[(3P)-3-(5-fluoropyridin-2-yl)-1-methyl-1H-pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine
Formula:C16 H12 F N5
SMILES:Cn1cc(c(n1)c1ncc(F)cc1)c1ccnc2[NH]ccc21
InChi:InChI=1S/C16H12FN5/c1-22-9-13(11-4-6-18-16-12(11)5-7-19-16)15(21-22)14-3-2-10(17)8-20-14/h2-9H,1H3,(H,18,19)
Definition date:2024-02-05
Last modified:2024-05-03
Release date:2024-05-08
Identifier:(4P)-4-[(3P)-3-(5-fluoropyridin-2-yl)-1-methyl-1H-pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine
A1AD8
A1AD8
Name:(2P,3P,8S)-2-(5-fluoropyridin-2-yl)-6,6-dimethyl-3-(1H-pyrazolo[3,4-b]pyridin-4-yl)-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine
Formula:C19 H17 F N6 O
SMILES:Fc1ccc(nc1)c1nn2CC(C)(C)OCc2c1c1ccnc2[NH]ncc21
InChi:InChI=1S/C19H17FN6O/c1-19(2)10-26-15(9-27-19)16(12-5-6-21-18-13(12)8-23-24-18)17(25-26)14-4-3-11(20)7-22-14/h3-8H,9-10H2,1-2H3,(H,21,23,24)
Definition date:2024-02-05
Last modified:2024-05-03
Release date:2024-05-08
Identifier:(2P,3P,8S)-2-(5-fluoropyridin-2-yl)-6,6-dimethyl-3-(1H-pyrazolo[3,4-b]pyridin-4-yl)-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine
A1AD9
A1AD9
Name:(4M)-4-[3-(4-fluorophenyl)-1-methyl-1H-pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine
Formula:C17 H13 F N4
SMILES:Cn1cc(c(n1)c1ccc(F)cc1)c1ccnc2[NH]ccc21
InChi:InChI=1S/C17H13FN4/c1-22-10-15(13-6-8-19-17-14(13)7-9-20-17)16(21-22)11-2-4-12(18)5-3-11/h2-10H,1H3,(H,19,20)
Definition date:2024-02-05
Last modified:2024-05-03
Release date:2024-05-08
Identifier:(4M)-4-[3-(4-fluorophenyl)-1-methyl-1H-pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine
A1AJ8
A1AJ8
Name:(3-fluorophenyl)(piperazin-1-yl)methanone
Formula:C11 H13 F N2 O
SMILES:O=C(c1cccc(F)c1)N1CCNCC1
InChi:InChI=1S/C11H13FN2O/c12-10-3-1-2-9(8-10)11(15)14-6-4-13-5-7-14/h1-3,8,13H,4-7H2
Definition date:2024-04-03
Last modified:2024-05-03
Release date:2024-05-08
Identifier:(3-fluorophenyl)(piperazin-1-yl)methanone
A1AJ9
A1AJ9
Name:4-methoxy-2-(piperazin-1-yl)pyrimidine
Formula:C9 H14 N4 O
SMILES:COc1nc(ncc1)N1CCNCC1
InChi:InChI=1S/C9H14N4O/c1-14-8-2-3-11-9(12-8)13-6-4-10-5-7-13/h2-3,10H,4-7H2,1H3
Definition date:2024-04-03
Last modified:2024-05-03
Release date:2024-05-08
Identifier:4-methoxy-2-(piperazin-1-yl)pyrimidine
A1AJQ
A1AJQ
Name:4-(piperazin-1-yl)quinoline
Formula:C13 H15 N3
SMILES:c1cc(c2ccccc2n1)N1CCNCC1
InChi:InChI=1S/C13H15N3/c1-2-4-12-11(3-1)13(5-6-15-12)16-9-7-14-8-10-16/h1-6,14H,7-10H2
Definition date:2024-04-03
Last modified:2024-05-03
Release date:2024-05-08
Identifier:4-(piperazin-1-yl)quinoline
A1AJR
A1AJR
Name:1,2,3,4-tetrahydro-1,5-naphthyridine
Formula:C8 H10 N2
SMILES:c1ccnc2CCCNc12
InChi:InChI=1S/C8H10N2/c1-3-7-8(9-5-1)4-2-6-10-7/h1,3,5,10H,2,4,6H2
Definition date:2024-04-03
Last modified:2024-05-03
Release date:2024-05-08
Identifier:1,2,3,4-tetrahydro-1,5-naphthyridine
A1AJU
A1AJU
Name:4-ethenyl-1H-imidazole
Formula:C5 H6 N2
SMILES:C=Cc1c[NH]cn1
InChi:InChI=1S/C5H6N2/c1-2-5-3-6-4-7-5/h2-4H,1H2,(H,6,7)
Definition date:2024-04-03
Last modified:2024-05-03
Release date:2024-05-08
Identifier:4-ethenyl-1H-imidazole
A1AJV
A1AJV
Name:3-ethenyl-1,2-dimethyl-pyrazole
Formula:C7 H11 N2
SMILES:C[n+]1ccc(C=C)n1C
InChi:InChI=1S/C7H11N2/c1-4-7-5-6-8(2)9(7)3/h4-6H,1H2,2-3H3/q+1
Definition date:2024-04-03
Last modified:2024-05-03
Release date:2024-05-08
Identifier:5-ethenyl-1,2-dimethyl-1H-pyrazol-2-ium
A1AJY
A1AJY
Name:3-ethenyl-1-methyl-pyridine
Formula:C8 H10 N
SMILES:C[n+]1cccc(C=C)c1
InChi:InChI=1S/C8H10N/c1-3-8-5-4-6-9(2)7-8/h3-7H,1H2,2H3/q+1
Definition date:2024-04-03
Last modified:2024-05-03
Release date:2024-05-08
Identifier:3-ethenyl-1-methylpyridin-1-ium
A1AJZ
A1AJZ
Name:4-(2-hydroxyethyl)-5-methyl-1,2-dihydro-3H-pyrazol-3-one
Formula:C6 H10 N2 O2
SMILES:OCCC=1C(=O)NNC=1C
InChi:InChI=1S/C6H10N2O2/c1-4-5(2-3-9)6(10)8-7-4/h9H,2-3H2,1H3,(H2,7,8,10)
Definition date:2024-04-03
Last modified:2024-05-03
Release date:2024-05-08
Identifier:4-(2-hydroxyethyl)-5-methyl-1,2-dihydro-3H-pyrazol-3-one
A1AKA
A1AKA
Name:(8S)-3-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine
Formula:C7 H11 N3
SMILES:Cc1cnn2CCNCc12
InChi:InChI=1S/C7H11N3/c1-6-4-9-10-3-2-8-5-7(6)10/h4,8H,2-3,5H2,1H3
Definition date:2024-04-03
Last modified:2024-05-03
Release date:2024-05-08
Identifier:(8S)-3-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine
A1AKB
A1AKB
Name:N,N-dimethylpiperazine-1-carboxamide
Formula:C7 H15 N3 O
SMILES:O=C(N(C)C)N1CCNCC1
InChi:InChI=1S/C7H15N3O/c1-9(2)7(11)10-5-3-8-4-6-10/h8H,3-6H2,1-2H3
Definition date:2024-04-03
Last modified:2024-05-03
Release date:2024-05-08
Identifier:N,N-dimethylpiperazine-1-carboxamide
A1AOE
A1AOE
Name:(2R)-1-(4-aminopiperidin-1-yl)-3-[3-(trifluoromethyl)phenoxy]propan-2-ol
Formula:C15 H21 F3 N2 O2
SMILES:OC(CN1CCC(N)CC1)COc1cc(ccc1)C(F)(F)F
InChi:InChI=1S/C15H21F3N2O2/c16-15(17,18)11-2-1-3-14(8-11)22-10-13(21)9-20-6-4-12(19)5-7-20/h1-3,8,12-13,21H,4-7,9-10,19H2/t13-/m1/s1
Definition date:2024-04-19
Last modified:2024-05-03
Release date:2024-05-08
Identifier:(2R)-1-(4-aminopiperidin-1-yl)-3-[3-(trifluoromethyl)phenoxy]propan-2-ol
A1AOF
A1AOF
Name:(2S)-1-{[(1R,5R)-3-azabicyclo[3.1.0]hexan-6-yl]amino}-3-(3,5-dichlorophenoxy)propan-2-ol
Formula:C14 H18 Cl2 N2 O2
SMILES:Clc1cc(cc(Cl)c1)OCC(O)CNC1C2CNCC21
InChi:InChI=1S/C14H18Cl2N2O2/c15-8-1-9(16)3-11(2-8)20-7-10(19)4-18-14-12-5-17-6-13(12)14/h1-3,10,12-14,17-19H,4-7H2/t10-,12-,13-/m0/s1
Definition date:2024-04-19
Last modified:2024-05-03
Release date:2024-05-08
Identifier:(2S)-1-{[(1R,5R)-3-azabicyclo[3.1.0]hexan-6-yl]amino}-3-(3,5-dichlorophenoxy)propan-2-ol
A1AON
A1AON
Name:(2S)-1-(3,4-dichlorophenoxy)-3-(4-{[4-(trifluoromethyl)pyrimidin-2-yl]amino}piperidin-1-yl)propan-2-ol
Formula:C19 H21 Cl2 F3 N4 O2
SMILES:OC(CN1CCC(CC1)Nc1nc(ccn1)C(F)(F)F)COc1ccc(Cl)c(Cl)c1
InChi:InChI=1S/C19H21Cl2F3N4O2/c20-15-2-1-14(9-16(15)21)30-11-13(29)10-28-7-4-12(5-8-28)26-18-25-6-3-17(27-18)19(22,23)24/h1-3,6,9,12-13,29H,4-5,7-8,10-11H2,(H,25,26,27)/t13-/m0/s1
Definition date:2024-04-19
Last modified:2024-05-03
Release date:2024-05-08
Identifier:(2S)-1-(3,4-dichlorophenoxy)-3-(4-{[4-(trifluoromethyl)pyrimidin-2-yl]amino}piperidin-1-yl)propan-2-ol

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