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chemical-structure

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inchi
stringlengths
12
2.63k
inchi_key
stringlengths
27
27
isometric_smiles
stringlengths
2
3.5k
⌀
mol_formula
stringlengths
1
26
canonical_smiles
stringlengths
1
1.1k
⌀
iupac_name
stringlengths
5
1.3k
⌀
jchem_name
stringlengths
5
2.25k
⌀
classyfire_classification
stringlengths
185
2.81k
⌀
patent_count
stringlengths
8
804
⌀
compound_name
stringclasses
485 values
InChI=1S/C14H20O5/c1-6-13(4,8-15)14(12(17)18-5)11(16)7-10(19-14)9(2)3/h6-7,9,15H,1,8H2,2-5H3/t13-,14-/m0/s1
ALNVOVJWURGWCK-KBPBESRZSA-N
COC(=O)[C@]1(OC(=CC1=O)C(C)C)[C@](C)(CO)C=C
C14H20O5
null
null
methyl (2S)-2-[(2S)-1-hydroxy-2-methylbut-3-en-2-yl]-3-oxo-5-(propan-2-yl)-2,3-dihydrofuran-2-carboxylate
null
null
null
InChI=1S/C9H11N3O7/c1-11-8(18)6(7(17)10-9(11)19)12(2-4(13)14)3-5(15)16/h6H,2-3H2,1H3,(H,13,14)(H,15,16)(H,10,17,19)
ALNVVRQOGVZIEK-UHFFFAOYSA-N
CN1C(=O)C(C(=O)NC1=O)N(CC(=O)O)CC(=O)O
C9H11N3O7
CN1C(=O)C(C(=O)NC1=O)N(CC(=O)O)CC(=O)O
2-[carboxymethyl-(1-methyl-2,4,6-trioxo-1,3-diazinan-5-yl)amino]acetic acid
2-[(carboxymethyl)(1-methyl-2,4,6-trioxo-1,3-diazinan-5-yl)amino]acetic acid
null
null
null
InChI=1S/C24H28Br2ClNS2/c1-4-5-9-17(2)16-18(3)30-23(28-21-12-7-6-11-20(21)27)14-15-29-22-13-8-10-19(25)24(22)26/h6-8,10-15,17-18H,4-5,9,16H2,1-3H3/b15-14+,28-23?
ALNZWKMWSSRSKV-LNQNUDOPSA-N
CCCCC(C)CC(C)SC(\C=C\SC1=C(Br)C(Br)=CC=C1)=NC1=C(Cl)C=CC=C1
C24H28Br2ClNS2
null
null
(2E)-N-(2-chlorophenyl)-3-[(2,3-dibromophenyl)sulfanyl]-1-[(4-methyloctan-2-yl)sulfanyl]prop-2-en-1-imine
null
null
null
InChI=1S/C21H17F3N4O4S/c1-3-33(31,32)17-10-9-15(13-7-5-4-6-8-13)28(30)19(17)27-20(29)14-11-18(21(22,23)24)25-12-16(14)26(27)2/h4-12H,3H2,1-2H3
ALOBCCQVABPZOK-UHFFFAOYSA-N
CC[S](=O)(=O)C1=C(N2N(C)C3=CN=C(C=C3C2=O)C(F)(F)F)[N](=O)=C(C=C1)C1=CC=CC=C1
C21H17F3N4O4S
null
null
3-(ethanesulfonyl)-2-[1-methyl-3-oxo-5-(trifluoromethyl)-1H,2H,3H-pyrazolo[3,4-c]pyridin-2-yl]-6-phenyl-1λ⁵-pyridin-1-one
null
null
null
InChI=1S/C27H31N5O3Si/c1-5-30-24-11-8-16-28-25(24)32(27(30)33)20-12-14-21(15-13-20)35-26-29-22-9-6-7-10-23(22)31(26)19-34-17-18-36(2,3)4/h6-16H,5,17-19H2,1-4H3
ALOBTJKJKOCTGY-UHFFFAOYSA-N
CCN1C2=C(N=CC=C2)N(C1=O)C3=CC=C(C=C3)OC4=NC5=CC=CC=C5N4COCC[Si](C)(C)C
C27H31N5O3Si
CCN1C2=C(N=CC=C2)N(C1=O)C3=CC=C(C=C3)OC4=NC5=CC=CC=C5N4COCC[Si](C)(C)C
1-ethyl-3-[4-[1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]oxyphenyl]imidazo[4,5-b]pyridin-2-one
1-ethyl-3-{4-[(1-{[2-(trimethylsilyl)ethoxy]methyl}-1H-1,3-benzodiazol-2-yl)oxy]phenyl}-1H,2H,3H-imidazo[4,5-b]pyridin-2-one
{"alternativeParents":["CHEMONTID:0002463","CHEMONTID:0000177","CHEMONTID:0000294","CHEMONTID:0004742","CHEMONTID:0002341","CHEMONTID:0000089","CHEMONTID:0002311","CHEMONTID:0004144","CHEMONTID:0000517","CHEMONTID:0003998","CHEMONTID:0004139","CHEMONTID:0000278","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:000319...
{"ca":1,"jp":2,"us":8,"uy":1,"wo":1}
null
InChI=1S/C22H19ClF3N5O4S2/c1-4-33-18-20(35-21(25)26)37-19(27-18)11-8-13(23)16(9-14(11)24)34-10-12-15(6-5-7-17(12)36-3)31-22(32)30(2)28-29-31/h5-9,21H,4,10H2,1-3H3
ALOCAQJZAAWZGM-UHFFFAOYSA-N
CCOC1=C(OC(F)F)SC(=N1)C1=CC(Cl)=C(OCC2=C(C=CC=C2SC)N2N=NN(C)C2=O)C=C1F
C22H19ClF3N5O4S2
CCOC1=C(OC(F)F)SC(=N1)C1=CC(Cl)=C(OCC2=C(C=CC=C2SC)N2N=NN(C)C2=O)C=C1F
null
1-[2-({2-chloro-4-[5-(difluoromethoxy)-4-ethoxy-1,3-thiazol-2-yl]-5-fluorophenoxy}methyl)-3-(methylsulfanyl)phenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C49H31N9/c1-4-14-33(15-5-1)46-54-47(34-16-6-2-7-17-34)56-48(55-46)40-29-26-35(30-50-40)45-44(53-49-41(52-45)31-51-58(49)37-18-8-3-9-19-37)32-24-27-36(28-25-32)57-42-22-12-10-20-38(42)39-21-11-13-23-43(39)57/h1-31H
ALOCAUUBBUOKTA-UHFFFAOYSA-N
C1=NN(C2=NC(C3=CC=C(C=C3)N3C4=CC=CC=C4C4=CC=CC=C34)=C(N=C12)C1=CN=C(C=C1)C1=NC(=NC(=N1)C1=CC=CC=C1)C1=CC=CC=C1)C1=CC=CC=C1
C49H31N9
null
null
9-(4-{5-[6-(4,6-diphenyl-1,3,5-triazin-2-yl)pyridin-3-yl]-1-phenyl-1H-pyrazolo[3,4-b]pyrazin-6-yl}phenyl)-9H-carbazole
null
null
null
InChI=1S/C25H35NO2.C13H8N.Pd/c1-3-5-7-9-11-21-12-15-23(16-13-21)26-20-22-14-17-24(19-25(22)27)28-18-10-8-6-4-2;1-2-6-12-10(4-1)7-8-11-5-3-9-14-13(11)12;/h12-17,19-20,27H,3-11,18H2,1-2H3;1-5,7-9H;/q;-1;+2/p-1
ALOFGSIVVIAQNQ-UHFFFAOYSA-M
CCCCCCOC1=CC=C2C=[N](C3=CC=C(CCCCCC)C=C3)[Pd++]3([O-]C2=C1)[C-]1=CC=CC2=C1C1=C(C=CC=[N]31)C=C2 |c:23,29,34,36,41,47,t:7,9,11,13,15,32,39,43,(22.64,3.17,;21.1,3.17,;20.33,4.51,;18.79,4.51,;18.02,5.84,;16.48,5.84,;15.71,7.17,;14.17,7.17,;13.4,5.84,;11.86,5.84,;11.09,7.17,;9.55,7.17,;8.78,8.51,;7.38,7.86,;6.12,8.74,;4.72,...
C38H42N2O2Pd
null
null
null
null
null
null
InChI=1S/C13H22O2/c1-2-6-12(14)10-13(15)9-11-7-4-3-5-8-11/h11H,2-10H2,1H3
ALOKPYNRJNNXMP-UHFFFAOYSA-N
CCCC(=O)CC(=O)CC1CCCCC1
C13H22O2
null
null
1-cyclohexylheptane-2,4-dione
null
null
null
InChI=1S/C19H21N3O2/c1-13-7-8-15(21-18(23)24-19(2,3)4)16(12-13)22-11-9-14-6-5-10-20-17(14)22/h5-12H,1-4H3,(H,21,23)
ALOLDYYJBHZCIU-UHFFFAOYSA-N
CC1=CC(=C(C=C1)NC(=O)OC(C)(C)C)N2C=CC3=C2N=CC=C3
C19H21N3O2
CC1=CC(=C(C=C1)NC(=O)OC(C)(C)C)N2C=CC3=C2N=CC=C3
tert-butyl N-(4-methyl-2-pyrrolo[2,3-b]pyridin-1-ylphenyl)carbamate
tert-butyl N-(4-methyl-2-{1H-pyrrolo[2,3-b]pyridin-1-yl}phenyl)carbamate
null
null
null
InChI=1S/C12H18O3/c1-11(2)6-4-9(13)12(3,8-11)7-5-10(14)15/h4,6H,5,7-8H2,1-3H3,(H,14,15)
ALOMCINPHHRGNL-UHFFFAOYSA-N
CC1(CC(C(=O)C=C1)(C)CCC(=O)O)C
C12H18O3
CC1(CC(C(=O)C=C1)(C)CCC(=O)O)C
3-(1,5,5-trimethyl-2-oxocyclohex-3-en-1-yl)propanoic acid
3-(1,5,5-trimethyl-2-oxocyclohex-3-en-1-yl)propanoic acid
null
{"cn":1}
null
InChI=1S/C12H11F6N3O3S3/c1-2-20-8(22)7(27(23,24)4-3-11(13,14)15)9-21-6(5-19)10(25-9)26-12(16,17)18/h7H,2-4H2,1H3,(H,20,22)
ALONILZWZGVEKB-UHFFFAOYSA-N
CCNC(=O)C(C1=NC(C#N)=C(SC(F)(F)F)S1)[S](=O)(=O)CCC(F)(F)F
C12H11F6N3O3S3
null
null
2-{4-cyano-5-[(trifluoromethyl)sulfanyl]-1,3-thiazol-2-yl}-N-ethyl-2-(3,3,3-trifluoropropanesulfonyl)acetamide
null
null
null
InChI=1S/C22H22Cl2N6OS/c1-12-10-20(13(2)9-19(12)29-15(4)21(24)14(3)25-29)32-11-16-17(23)7-6-8-18(16)30-22(31)28(5)26-27-30/h6-10H,11H2,1-5H3
ALOOEXWAZHZAAU-UHFFFAOYSA-N
CN1N=NN(C1=O)C1=C(CSC2=C(C)C=C(N3N=C(C)C(Cl)=C3C)C(C)=C2)C(Cl)=CC=C1
C22H22Cl2N6OS
null
null
1-[3-chloro-2-({[4-(4-chloro-3,5-dimethyl-1H-pyrazol-1-yl)-2,5-dimethylphenyl]sulfanyl}methyl)phenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C15H13ClFNO6S/c1-25(21,22)11-3-5-14(12(16)9-11)24-10-2-4-13(18(19)20)15(8-10)23-7-6-17/h2-5,8-9H,6-7H2,1H3
ALOOTXNNMBDDNB-UHFFFAOYSA-N
C[S](=O)(=O)C1=CC(Cl)=C(OC2=CC(OCCF)=C(C=C2)[N](=O)=O)C=C1
C15H13ClFNO6S
null
null
2-chloro-1-[3-(2-fluoroethoxy)-4-nitrophenoxy]-4-methanesulfonylbenzene
null
null
null
InChI=1S/C21H22F2N4O4S/c1-2-32(30,31)14-5-6-15(25-19(28)12-3-4-12)24-18(14)26-11-21(8-9-21)27-10-7-13(17(22)23)16(27)20(26)29/h5-7,10,12,17H,2-4,8-9,11H2,1H3,(H,24,25,28)
ALOSCIGHBOWCME-UHFFFAOYSA-N
CC[S](=O)(=O)C1=C(N=C(NC(=O)C2CC2)C=C1)N1CC2(CC2)N2C=CC(C(F)F)=C2C1=O
C21H22F2N4O4S
null
null
N-{6-[8'-(difluoromethyl)-1'-oxo-2',3'-dihydro-1'H-spiro[cyclopropane-1,4'-pyrrolo[1,2-a]pyrazin]-2'-yl]-5-(ethanesulfonyl)pyridin-2-yl}cyclopropanecarboxamide
null
null
null
InChI=1S/C22H25N3O3/c1-16(2)22-18(15-25(24-22)20-11-5-6-12-23-20)9-7-13-28-19-10-4-3-8-17(19)14-21(26)27/h3-6,8,10-12,15-16H,7,9,13-14H2,1-2H3,(H,26,27)
ALOUOHCUKTYGHR-UHFFFAOYSA-N
CC(C)C1=NN(C=C1CCCOC2=CC=CC=C2CC(=O)O)C3=CC=CC=N3
C22H25N3O3
CC(C)C1=NN(C=C1CCCOC2=CC=CC=C2CC(=O)O)C3=CC=CC=N3
2-[2-[3-(3-propan-2-yl-1-pyridin-2-ylpyrazol-4-yl)propoxy]phenyl]acetic acid
2-(2-{3-[3-(propan-2-yl)-1-(pyridin-2-yl)-1H-pyrazol-4-yl]propoxy}phenyl)acetic acid
{"alternativeParents":["CHEMONTID:0004742","CHEMONTID:0002341","CHEMONTID:0000128","CHEMONTID:0000087","CHEMONTID:0004144","CHEMONTID:0001137","CHEMONTID:0001205","CHEMONTID:0004139","CHEMONTID:0000278","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0001831"],"directParent":"CHEMONTID:0002006","intermediateNodes":[...
{"us":1}
null
InChI=1S/C26H35FN4O5S2/c1-37(33,34)23-11-9-22(10-12-23)28-26(32)29-24-13-15-31(38(2,35)36)25(24)18-30-14-3-4-20(17-30)16-19-5-7-21(27)8-6-19/h5-12,20,24-25H,3-4,13-18H2,1-2H3,(H2,28,29,32)
ALOXJIYQZVGNTJ-UHFFFAOYSA-N
C[S](=O)(=O)N1CCC(NC(=O)NC2=CC=C(C=C2)[S](C)(=O)=O)C1CN1CCCC(CC2=CC=C(F)C=C2)C1
C26H35FN4O5S2
null
null
3-[2-({3-[(4-fluorophenyl)methyl]piperidin-1-yl}methyl)-1-methanesulfonylpyrrolidin-3-yl]-1-(4-methanesulfonylphenyl)urea
null
null
null
InChI=1S/C15H10N.C15H13OSi.Pt/c1-2-8-13-12(6-1)7-5-9-14(13)15-10-3-4-11-16-15;1-17(2)13-9-5-3-7-11(13)15(16)12-8-4-6-10-14(12)17;/h1-8,10-11H;3-7,9-10H,1-2H3;/q2*-1;+2
ALOXYPSWFZSYFK-UHFFFAOYSA-N
C[Si]1(C)C2=C3C(=[O][Pt++]4([C-]3=CC=C2)[C-]2=CC=C3C=CC=CC3=C2C2=CC=CC=[N]42)C2=CC=CC=C12 |c:3,5,9,11,18,20,23,28,36,t:14,16,26,30,34,38,(.75,2.81,;1.47,4.17,;,4.64,;2.69,3.21,;4.08,3.83,;4.33,5.31,;5.88,5.47,;6.5,4.06,;5.34,3.01,;5.22,1.46,;3.84,.79,;2.58,1.66,;7.65,5.09,;7.65,6.63,;8.98,7.4,;10.31,6.63,;11.65,7.4,;12...
C30H23NOPtSi
null
null
8,8-dimethyl-15λ³-oxa-12'λ⁵-aza-8-sila-14-platinaspiro[tetracyclo[7.6.1.0²,⁷.0¹³,¹⁶]hexadecane-14,11'-tetracyclo[8.7.0.0²,⁷.0¹²,¹⁷]heptadecane]-1(15),1',2,3',4,5',6,7',9(16),9',10,12,12',14',16'-pentadecaene-14,14-bis(ylium)-10',13-diuide
null
null
null
InChI=1S/C18H16N4O2/c1-24-14-9-5-6-12(10-14)15-11-20-17(19)16(22-15)18(23)21-13-7-3-2-4-8-13/h2-11H,1H3,(H2,19,20)(H,21,23)
ALPBBUPCYNBASR-UHFFFAOYSA-N
COC1=CC=CC(=C1)C1=NC(C(=O)NC2=CC=CC=C2)=C(N)N=C1
C18H16N4O2
COc1cccc(-c2cnc(N)c(C(=O)Nc3ccccc3)n2)c1
3-amino-6-(3-methoxyphenyl)-N-phenylpyrazine-2-carboxamide
3-amino-6-(3-methoxyphenyl)-N-phenylpyrazine-2-carboxamide
{"alternativeParents":["CHEMONTID:0002085","CHEMONTID:0004817","CHEMONTID:0004742","CHEMONTID:0000138","CHEMONTID:0004113","CHEMONTID:0000128","CHEMONTID:0001694","CHEMONTID:0003886","CHEMONTID:0004144","CHEMONTID:0003890","CHEMONTID:0000347","CHEMONTID:0001663","CHEMONTID:0004139","CHEMONTID:0004150","CHEMONTID:000394...
null
null
InChI=1S/C18H19F2N7O4S/c1-3-22-32(29,30)13-8-12(27-7-4-11(2)24-27)9-21-16(13)25-6-5-14-23-15(31-17(19)20)10-26(14)18(25)28/h4,7-10,17,22H,3,5-6H2,1-2H3
ALPCFXDUXKEORM-UHFFFAOYSA-N
CCN[S](=O)(=O)C1=C(N=CC(=C1)N1C=CC(C)=N1)N1CCC2=NC(OC(F)F)=CN2C1=O
C18H19F2N7O4S
null
null
2-[2-(difluoromethoxy)-5-oxo-5H,6H,7H,8H-imidazo[1,2-c]pyrimidin-6-yl]-N-ethyl-5-(3-methyl-1H-pyrazol-1-yl)pyridine-3-sulfonamide
null
null
null
InChI=1S/C12H12N2O3S/c15-10-8-4-1-2-5-9(8)18(16,17)11(10)12-13-6-3-7-14-12/h1-2,4-5,13-14H,3,6-7H2
ALPDCQCHSFNHEO-UHFFFAOYSA-N
O=C1C2=CC=CC=C2[S](=O)(=O)C1=C1NCCCN1
C12H12N2O3S
null
null
2-(1,3-diazinan-2-ylidene)-2,3-dihydro-1λ⁶-benzothiophene-1,1,3-trione
null
null
null
InChI=1S/C45H67NO10/c1-9-25(2)41-28(5)18-19-44(56-41)23-34-21-33(55-44)17-16-27(4)40(54-37-22-36(50-8)38(30(7)52-37)46-32-14-11-15-32)26(3)12-10-13-31-24-51-42-39(47)29(6)20-35(43(48)53-34)45(31,42)49/h10,12-13,16,18-20,25-26,28,30,32-42,46-47,49H,9,11,14-15,17,21-24H2,1-8H3/b12-10+,27-16+,31-13+/t25-,26-,28-,30-,33+,3...
ALPHCZFVPSQWPY-XJOANLLQSA-N
[H][C@@]12OC\C3=C/C=C/[C@H](C)[C@H](O[C@H]4C[C@H](OC)[C@@H](NC5CCC5)[C@H](C)O4)\C(C)=C\C[C@]4([H])C[C@@]([H])(C[C@]5(O4)O[C@]([H])([C@@H](C)CC)[C@@H](C)C=C5)OC(=O)[C@]([H])(C=C(C)[C@H]1O)[C@@]23O
C45H67NO10
null
null
(1'R,2S,4'S,5S,6R,8'R,10'E,12'S,13'S,14'E,16'E,20'R,21'R,24'S)-6-[(2S)-butan-2-yl]-12'-{[(2R,4S,5S,6S)-5-(cyclobutylamino)-4-methoxy-6-methyloxan-2-yl]oxy}-21',24'-dihydroxy-5,11',13',22'-tetramethyl-5,6-dihydro-3',7',19'-trioxaspiro[pyran-2,6'-tetracyclo[15.6.1.1⁴,⁸.0²⁰,²⁴]pentacosane]-10',14',16',22'-tetraen-2'-one
null
null
null
InChI=1S/C9H13NO/c1-4-8(2)6-5-7-9(11)10-3/h4,6H,1,3,5,7H2,2H3/b8-6+/i6D
ALPKSVIWKAGPPQ-KXZQRBKYSA-N
[2H]\C(CCC(=O)N=C)=C(\C)C=C
C9H13NO
null
null
(4E)-5-methyl(4-²H)hepta-4,6-dienoyl isocyanide
null
null
null
InChI=1S/C22H26BrN7O/c23-17-10-19(22(24)27-11-17)20-14-30(29-28-20)13-16-6-4-15(5-7-16)9-21(31)26-12-18-3-1-2-8-25-18/h4-7,10-11,14,18,25H,1-3,8-9,12-13H2,(H2,24,27)(H,26,31)
ALPOFCFHUPOVGO-UHFFFAOYSA-N
NC1=C(C=C(Br)C=N1)C1=CN(CC2=CC=C(CC(=O)NCC3CCCCN3)C=C2)N=N1
C22H26BrN7O
null
null
2-(4-{[4-(2-amino-5-bromopyridin-3-yl)-1H-1,2,3-triazol-1-yl]methyl}phenyl)-N-[(piperidin-2-yl)methyl]acetamide
null
null
null
InChI=1S/2C22H20N2O4.C8H20N.4C2H6O.6CN.4CH4O.Fe.2Mn.4H2O/c2*1-27-19-11-5-7-15(21(19)25)13-23-17-9-3-4-10-18(17)24-14-16-8-6-12-20(28-2)22(16)26;1-5-9(6-2,7-3)8-4;4*1-2-3;10*1-2;;;;;;;/h2*3-14,25-26H,1-2H3;5-8H2,1-4H3;4*3H,2H2,1H3;;;;;;;4*2H,1H3;;;;4*1H2/q;;+1;;;;;6*-1;;;;;3*+3;;;;/p-4
ALPRAMGMIOSISL-UHFFFAOYSA-J
N#[C-][Fe+3]([C-]#N)([C-]#N)([C-]#N)([C-]#N)[C-]#N.CCO.CCO.CCO.CCO.CC[N+](CC)(CC)CC.COC1=C2[O-][Mn+3]34([OH2])([OH2])[O-]C5=C(OC)C=CC=C5C=[N]3C3=CC=CC=C3[N]4=CC2=CC=C1.COC1=C2[O-][Mn+3]34([OH2])([OH2])[O-]C5=C(OC)C=CC=C5C=[N]3C3=CC=CC=C3[N]4=CC2=CC=C1.CO.CO.CO.CO
C70H104FeMn2N11O20
null
null
null
null
null
null
InChI=1S/C20H22N4O4/c1-12(2)9-14(11-25)22-19(26)17-16(13-5-3-7-21-10-13)23-18-15(20(27)28)6-4-8-24(17)18/h3-8,10,12,14,25H,9,11H2,1-2H3,(H,22,26)(H,27,28)/t14-/m0/s1
ALPSPCZVBMPZMS-AWEZNQCLSA-N
CC(C)C[C@@H](CO)NC(=O)C1=C(N=C2N1C=CC=C2C(O)=O)C1=CN=CC=C1
C20H22N4O4
null
null
3-{[(2S)-1-hydroxy-4-methylpentan-2-yl]carbamoyl}-2-(pyridin-3-yl)imidazo[1,2-a]pyridine-8-carboxylic acid
null
null
null
InChI=1S/C23H20F6N6O3S/c1-11-6-5-7-15(35-22(36)34(3)31-32-35)13(11)10-39-17-9-14(24)12(8-16(17)37-4)18-19(38-21(25)26)20(23(27,28)29)33(2)30-18/h5-9,21H,10H2,1-4H3
ALPWHCHXMSPKDR-UHFFFAOYSA-N
COC1=C(SCC2=C(C=CC=C2C)N2N=NN(C)C2=O)C=C(F)C(=C1)C1=NN(C)C(=C1OC(F)F)C(F)(F)F
C23H20F6N6O3S
COC1=C(SCC2=C(C=CC=C2C)N2N=NN(C)C2=O)C=C(F)C(=C1)C1=NN(C)C(=C1OC(F)F)C(F)(F)F
null
1-{2-[({4-[4-(difluoromethoxy)-1-methyl-5-(trifluoromethyl)-1H-pyrazol-3-yl]-5-fluoro-2-methoxyphenyl}sulfanyl)methyl]-3-methylphenyl}-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C22H24N6O/c1-14-11-18(26-28-13-15(2)24-22(14)28)16-5-4-6-17-19(27-9-7-23-8-10-27)12-20(29-3)25-21(16)17/h4-6,11-13,23H,7-10H2,1-3H3
ALPZGZGOJXHFCT-UHFFFAOYSA-N
CC1=CC(=NN2C1=NC(=C2)C)C3=CC=CC4=C3N=C(C=C4N5CCNCC5)OC
C22H24N6O
CC1=CC(=NN2C1=NC(=C2)C)C3=CC=CC4=C3N=C(C=C4N5CCNCC5)OC
8-(2,8-dimethylimidazo[1,2-b]pyridazin-6-yl)-2-methoxy-4-piperazin-1-ylquinoline
8-{2,8-dimethylimidazo[1,2-b]pyridazin-6-yl}-2-methoxy-4-(piperazin-1-yl)quinoline
null
null
null
InChI=1S/C20H19F6N5O4S/c1-3-36(33,34)17-16(28-14-7-6-12(9-30(14)17)20(24,25)26)29-8-4-5-13-27-15(10-31(13)18(29)32)35-11(2)19(21,22)23/h6-7,9-11H,3-5,8H2,1-2H3
ALQATAPCBOCRPF-UHFFFAOYSA-N
CC[S](=O)(=O)C1=C(N=C2C=CC(=CN12)C(F)(F)F)N1CCCC2=NC(OC(C)C(F)(F)F)=CN2C1=O
C20H19F6N5O4S
null
null
6-[3-(ethanesulfonyl)-6-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]-2-[(1,1,1-trifluoropropan-2-yl)oxy]-5H,6H,7H,8H,9H-imidazo[1,2-c][1,3]diazepin-5-one
null
null
null
InChI=1S/C22H32O6/c1-2-3-10-15-20(27-25)17-12-8-9-13-18-21(28-26)16-11-6-4-5-7-14-19-22(23)24/h3,5-13,17-18,20-21,25-26H,2,4,14-16,19H2,1H3,(H,23,24)/b7-5-,9-8-,10-3-,11-6-,17-12+,18-13+/t20-,21-/m0/s1
ALQAYVWWNWCFEN-XLBFCUQGSA-N
CC\C=C/C[C@H](OO)\C=C\C=C/C=C/[C@H](C\C=C/C\C=C/CCC(O)=O)OO
C22H32O6
CCC=CCC(OO)C=CC=CC=CC(CC=CCC=CCCC(O)=O)OO
(4Z,7Z,10S,11E,13Z,15E,17S,19Z)-10,17-dihydroperoxydocosa-4,7,11,13,15,19-hexaenoic acid
(4Z,7Z,10S,11E,13Z,15E,17S,19Z)-10,17-dihydroperoxydocosa-4,7,11,13,15,19-hexaenoic acid
{"alternativeParents":["CHEMONTID:0000340","CHEMONTID:0000339","CHEMONTID:0004585","CHEMONTID:0002676","CHEMONTID:0001137","CHEMONTID:0001205","CHEMONTID:0004582","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0001831"],"directParent":"CHEMONTID:0002950","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecul...
null
null
InChI=1S/C35H32Cl2N4O8/c1-21-15-16-25(17-22(21)2)47-28-14-10-9-13-26(28)29(39-46-5)31(42)41(4)35(45)49-34(32(43)40(3)20-23-11-7-6-8-12-23)48-33(44)24-18-27(36)30(37)38-19-24/h6-19,34H,20H2,1-5H3/b39-29+
ALQBESQMJVEHCC-YWIBTEMISA-N
CO\N=C(\C(=O)N(C)C(=O)OC(OC(=O)C1=CN=C(Cl)C(Cl)=C1)C(=O)N(C)CC1=CC=CC=C1)C1=C(OC2=CC(C)=C(C)C=C2)C=CC=C1
C35H32Cl2N4O8
null
null
[benzyl(methyl)carbamoyl]({[(2E)-2-[2-(3,4-dimethylphenoxy)phenyl]-2-(methoxyimino)-N-methylacetamido]carbonyl}oxy)methyl 5,6-dichloropyridine-3-carboxylate
null
null
null
InChI=1S/C15H13BrN10O3S/c1-3-28-14-17-11(22-30-14)12-18-20-13(21-19-12)29-7-8-9(16)5-4-6-10(8)26-15(27)25(2)23-24-26/h4-6H,3,7H2,1-2H3
ALQBYAYZQZAYED-UHFFFAOYSA-N
CCOC1=NC(=NS1)C1=NN=C(OCC2=C(C=CC=C2Br)N2N=NN(C)C2=O)N=N1
C15H13BrN10O3S
null
null
1-[3-bromo-2-({[6-(5-ethoxy-1,2,4-thiadiazol-3-yl)-1,2,4,5-tetrazin-3-yl]oxy}methyl)phenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C19H26N6O9/c1-21(2)15(26)17(33-16(27)14-5-7-32-10-14)34-19(28)24-12-22(3)11-23(18(24)20-25(29)30)8-13-4-6-31-9-13/h5,7,10,13,17H,4,6,8-9,11-12H2,1-3H3/b20-18+
ALQCHWYLHMVDED-CZIZESTLSA-N
CN(C)C(=O)C(OC(=O)N1CN(C)CN(CC2CCOC2)\C1=N/[N](=O)=O)OC(=O)C1=COC=C1
C19H26N6O9
null
null
(dimethylcarbamoyl)(furan-3-carbonyloxy)methyl (2E)-5-methyl-2-(nitroimino)-3-[(oxolan-3-yl)methyl]-1,3,5-triazinane-1-carboxylate
null
null
null
InChI=1S/C112H195N27O20/c1-13-72(10)93(137-103(149)84(49-27-35-59-120)126-99(145)80(45-23-31-55-116)128-106(152)86(63-69(4)5)133-107(153)88(65-71(8)9)132-100(146)81(46-24-32-56-117)125-98(144)79(44-22-30-54-115)124-96(142)77(121)42-20-28-52-113)111(157)139-61-37-51-92(139)110(156)138-60-36-50-91(138)109(155)130-83(48-2...
ALQGBXKVJDQVAS-YDQOIZNXSA-N
CC[C@H](C)[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)CCCCN)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[...
C112H195N27O20
null
null
(2S)-2-[(2S)-6-amino-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-6-amino-2-[(2S)-2-[(2S)-2-[(2S)-6-amino-2-{[(2S)-1-[(2S)-1-[(2S,3S)-2-[(2S)-6-amino-2-[(2S)-6-amino-2-[(2S)-2-[(2S)-2-[(2S)-6-amino-2-[(2S)-6-amino-2-[(2S)-2,6-diaminohexanamido]hexanamido]hexanamido]-4-methylpentanamido]-4-methylpentanamido]hexanamido]hexanamido]-3-...
null
null
null
InChI=1S/C9H11ClN4.HI/c10-7-2-1-3-8(6-7)14-5-4-12-9(14)13-11;/h1-3,6H,4-5,11H2,(H,12,13);1H
ALQJGMJXJGTALO-UHFFFAOYSA-N
C1CN(C(=N1)NN)C2=CC(=CC=C2)Cl.I
C9H12ClIN4
C1CN(C(=N1)NN)C2=CC(=CC=C2)Cl.I
[1-(3-chlorophenyl)-4,5-dihydroimidazol-2-yl]hydrazine;hydroiodide
1-(3-chlorophenyl)-2-hydrazinylideneimidazolidine hydroiodide
{"alternativeParents":["CHEMONTID:0001030","CHEMONTID:0000079","CHEMONTID:0000375","CHEMONTID:0003633","CHEMONTID:0004139","CHEMONTID:0001516","CHEMONTID:0004150"],"directParent":"CHEMONTID:0001099","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecularFramework":"Aromatic heteromonocyclic compounds","subclass...
null
null
InChI=1S/C37H37ClN8O4/c1-24-40-32-33(35(47)46(24)30-15-7-12-26-11-6-14-29(38)31(26)30)41-36(49-23-28-13-8-18-43(28)2)42-34(32)44-19-20-45(27(21-44)16-17-39)37(48)50-22-25-9-4-3-5-10-25/h3-7,9-12,14-15,27-28H,8,13,16,18-23H2,1-2H3/t27-,28-/m0/s1
ALQOLMIWTFWENR-NSOVKSMOSA-N
CC1=NC2=C(C(=O)N1C3=CC=CC4=C3C(=CC=C4)Cl)N=C(N=C2N5CCN([C@H](C5)CC#N)C(=O)OCC6=CC=CC=C6)OC[C@@H]7CCCN7C
C37H37ClN8O4
CC1=NC2=C(C(=O)N1C3=CC=CC4=C3C(=CC=C4)Cl)N=C(N=C2N5CCN(C(C5)CC#N)C(=O)OCC6=CC=CC=C6)OCC7CCCN7C
benzyl (2S)-4-[3-(8-chloronaphthalen-1-yl)-2-methyl-6-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-4-oxopyrimido[5,4-d]pyrimidin-8-yl]-2-(cyanomethyl)piperazine-1-carboxylate
benzyl (2S)-4-[7-(8-chloronaphthalen-1-yl)-6-methyl-2-{[(2S)-1-methylpyrrolidin-2-yl]methoxy}-8-oxo-7H,8H-pyrimido[5,4-d][1,3]diazin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylate
null
null
null
InChI=1S/C27H37N3O6/c1-8-23(28-34-19-20-13-11-12-14-24(20)30(9-2)26(31)32-7)25(29-33-10-3)35-21-15-17-22(18-16-21)36-27(4,5)6/h11-18H,8-10,19H2,1-7H3/b28-23+,29-25-
ALQSXMUUEBWPTB-SIGMRPPMSA-N
CCO\N=C(/OC1=CC=C(OC(C)(C)C)C=C1)\C(\CC)=N\OCC1=C(C=CC=C1)N(CC)C(=O)OC
C27H37N3O6
null
null
4-(tert-butoxy)phenyl (Z,2E)-N-ethoxy-2-[({2-[ethyl(methoxycarbonyl)amino]phenyl}methoxy)imino]butanimidate
null
null
null
InChI=1S/C9H10N2O5/c1-10(9(12)15-2)6-5-7-3-4-8(16-7)11(13)14/h3-6H,1-2H3
ALQVUOLDIGQQGA-UHFFFAOYSA-N
COC(=O)N(C)C=CC1=CC=C(O1)[N](=O)=O
C9H10N2O5
COC(=O)N(C)C=CC1=CC=C(O1)N(=O)=O
null
methyl N-methyl-N-[2-(5-nitrofuran-2-yl)ethenyl]carbamate
null
null
null
InChI=1S/C28H41FO6Si/c1-7-31-27(30)20-14-12-18-11-13-19-21(17-33-36(5,6)28(2,3)4)23(34-24-10-8-9-15-32-24)16-22(19)35-26(18)25(20)29/h11-14,19,21-24H,7-10,15-17H2,1-6H3/t19-,21-,22+,23-,24?/m1/s1
ALQVZZBLSANJBT-KKEQRHKBSA-N
null
C28H41FO6Si
null
ethyl (2R,3S,3aR,10aS)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-9-fluoro-2-(oxan-2-yloxy)-2,3,3a,10a-tetrahydro-1H-cyclopenta[b][1]benzoxepine-8-carboxylate
ethyl (3S,5R,6S,7R)-6-{[(tert-butyldimethylsilyl)oxy]methyl}-14-fluoro-5-(oxan-2-yloxy)-2-oxatricyclo[8.4.0.0³,⁷]tetradeca-1(14),8,10,12-tetraene-13-carboxylate
null
null
null
InChI=1S/15C6H5NO2.5Dy.24H2O/c15*8-6(9)5-3-1-2-4-7-5;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/h15*1-4H,(H,8,9);;;;;;24*1H2/q;;;;;;;;;;;;;;;5*+3;;;;;;;;;;;;;;;;;;;;;;;;/p-15
ALQYKJSQSOHYIC-UHFFFAOYSA-A
[Dy+3]123([N]4=CC=CC=C4C(=O)[O-]1)([N]1=CC=CC=C1C(=O)[O-]2)([N]1=CC=CC=C1C(=O)[O-]3)([OH2])[OH2].[Dy+3]123([N]4=CC=CC=C4C(=O)[O-]1)([N]1=CC=CC=C1C(=O)[O-]2)([N]1=CC=CC=C1C(=O)[O-]3)([OH2])[OH2].[Dy+3]123([N]4=CC=CC=C4C(=O)[O-]1)([N]1=CC=CC=C1C(=O)[O-]2)([N]1=CC=CC=C1C(=O)[O-]3)([OH2])[OH2].[Dy+3]123([N]4=CC=CC=C4C(=O)[...
C90H108Dy5N15O54
null
null
null
null
null
null
InChI=1S/C13H14F4N2O4S/c1-12(2)4-9(18-23-12)24(21,22)6-7-8(13(15,16)17)5-19(3)11(20)10(7)14/h5H,4,6H2,1-3H3
ALRBBRJXEOKNBQ-UHFFFAOYSA-N
CN1C=C(C(C[S](=O)(=O)C2=NOC(C)(C)C2)=C(F)C1=O)C(F)(F)F
C13H14F4N2O4S
CC1(CC(=NO1)S(=O)(=O)CC2=C(C(=O)N(C=C2C(F)(F)F)C)F)C
4-[(5,5-dimethyl-4H-1,2-oxazol-3-yl)sulfonylmethyl]-3-fluoro-1-methyl-5-(trifluoromethyl)pyridin-2-one
4-{[(5,5-dimethyl-4,5-dihydro-1,2-oxazol-3-yl)sulfonyl]methyl}-3-fluoro-1-methyl-5-(trifluoromethyl)-1,2-dihydropyridin-2-one
{"alternativeParents":["CHEMONTID:0000367","CHEMONTID:0001031","CHEMONTID:0000505","CHEMONTID:0002211","CHEMONTID:0004144","CHEMONTID:0000160","CHEMONTID:0004140","CHEMONTID:0004139","CHEMONTID:0000323","CHEMONTID:0000278","CHEMONTID:0001517","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0001027"],"directParent":"...
{"uy":1,"wo":1}
null
InChI=1S/C53H90N16O19/c1-27(2)21-35(65-41(74)26-61-51(85)44(28(3)4)68-49(83)33(14-16-37(57)70)67-48(82)34(15-17-42(75)76)66-45(79)30(56)22-43(77)78)52(86)69-20-10-13-36(69)50(84)60-25-40(73)63-31(11-6-8-18-54)46(80)59-23-38(71)58-24-39(72)64-32(12-7-9-19-55)47(81)62-29(5)53(87)88/h27-36,44H,6-26,54-56H2,1-5H3,(H2,57,70...
ALRHDLRYYCRBEB-OCXQGTNJSA-N
CC(C)C[C@H](NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@@H](N)CC(O)=O)C(C)C)C(=O)N1CCC[C@H]1C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)NCC(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(O)=O
C53H90N16O19
null
null
(4S)-4-{[(1S)-1-{[(1S)-1-[({[(2S)-1-[(2S)-2-[({[(1S)-5-amino-1-({[({[(1S)-5-amino-1-{[(1S)-1-carboxyethyl]carbamoyl}pentyl]carbamoyl}methyl)carbamoyl]methyl}carbamoyl)pentyl]carbamoyl}methyl)carbamoyl]pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]carbamoyl}methyl)carbamoyl]-2-methylpropyl]carbamoyl}-3-carbamoylpropyl]carb...
null
null
null
InChI=1S/C22H18ClF5N6O3/c1-11-8-14(18-12(2)19(37-22(26,27)28)34(29-18)20(24)25)15(23)9-17(11)36-10-13-6-4-5-7-16(13)33-21(35)32(3)30-31-33/h4-9,20H,10H2,1-3H3
ALRJPPGJQGEQQG-UHFFFAOYSA-N
CN1N=NN(C1=O)C1=C(COC2=CC(Cl)=C(C=C2C)C2=NN(C(F)F)C(OC(F)(F)F)=C2C)C=CC=C1
C22H18ClF5N6O3
null
null
1-[2-({5-chloro-4-[1-(difluoromethyl)-4-methyl-5-(trifluoromethoxy)-1H-pyrazol-3-yl]-2-methylphenoxy}methyl)phenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C12H16BrNO.ClH/c13-11-3-1-9(2-4-11)10-5-6-12(14,7-10)8-15;/h1-4,10,15H,5-8,14H2;1H/t10-,12+;/m0./s1
ALRKMWJWFWACNC-XOZOLZJESA-N
Cl.N[C@]1(CO)CC[C@@H](C1)C1=CC=C(Br)C=C1
C12H17BrClNO
C1CC(CC1C2=CC=C(C=C2)Br)(CO)N.Cl
[(1R,3S)-1-amino-3-(4-bromophenyl)cyclopentyl]methanol;hydrochloride
[(1R,3S)-1-amino-3-(4-bromophenyl)cyclopentyl]methanol hydrochloride
null
{"ca":1,"cn":1,"jp":1,"us":1}
null
InChI=1S/C22H17ClFN3O4S/c1-12-22(28)26-18-6-3-13(9-19(18)25-12)16-11-15(27-32(2,29)30)5-8-20(16)31-21-7-4-14(24)10-17(21)23/h3-11,27H,1-2H3,(H,26,28)
ALRNBRMAJDJVLA-UHFFFAOYSA-N
CC1=NC2=C(C=CC(=C2)C3=C(C=CC(=C3)NS(=O)(=O)C)OC4=C(C=C(C=C4)F)Cl)NC1=O
C22H17ClFN3O4S
CC1=NC2=C(C=CC(=C2)C3=C(C=CC(=C3)NS(=O)(=O)C)OC4=C(C=C(C=C4)F)Cl)NC1=O
N-[4-(2-chloro-4-fluorophenoxy)-3-(3-methyl-2-oxo-1H-quinoxalin-6-yl)phenyl]methanesulfonamide
N-[4-(2-chloro-4-fluorophenoxy)-3-(3-methyl-2-oxo-1,2-dihydroquinoxalin-6-yl)phenyl]methanesulfonamide
null
null
null
InChI=1S/C34H34N2O4S2.2C6H6.2C2H6N.Ti/c1-19-15-21(3)33(22(4)16-19)41(37,38)35-31-29-25-11-7-9-13-27(25)30(28-14-10-8-12-26(28)29)32(31)36-42(39,40)34-23(5)17-20(2)18-24(34)6;2*1-2-4-6-5-3-1;2*1-3-2;/h7-18,29-32H,1-6H3;2*1-6H;2*1-2H3;/q-2;;;2*-1;+4
ALRNRVQXDMWCTP-UHFFFAOYSA-N
C1=CC=CC=C1.C[N-](C)[Ti+4]12([O]=[S](=O)([N-]1C1C([N-][S](=O)(=[O]2)C2=C(C)C=C(C)C=C2C)C2C3=CC=CC=C3C1C1=CC=CC=C21)C1=C(C)C=C(C)C=C1C)[N-](C)C |c:0,2,4,22,28,35,37,44,50,56,t:25,33,42,46,53,(5.71,1.33,;6.48,2.67,;8.02,2.67,;8.79,1.33,;8.02,,;6.48,,;1.73,9.59,;2.24,11.05,;1.23,12.22,;6.78,11.91,;6.78,10.37,;8.32,10.37,;...
C50H58N4O4S2Ti
null
null
null
null
null
null
InChI=1S/C15H12F4N4O2S2/c1-22-8-13(21-14(22)16)27(24,25)23-11(5-6-20-23)9-3-4-10(15(17,18)19)12(7-9)26-2/h3-8H,1-2H3
ALRPIDPGSNWDEM-UHFFFAOYSA-N
CSC1=C(C=CC(=C1)C1=CC=NN1[S](=O)(=O)C1=CN(C)C(F)=N1)C(F)(F)F
C15H12F4N4O2S2
null
null
1-[(2-fluoro-1-methyl-1H-imidazol-4-yl)sulfonyl]-5-[3-(methylsulfanyl)-4-(trifluoromethyl)phenyl]-1H-pyrazole
null
null
null
InChI=1S/C10H8N2O5/c13-9-5-8(11-10(14)17-9)6-2-1-3-7(4-6)12(15)16/h1-4,8H,5H2,(H,11,14)
ALRPKWSYLPWBNC-UHFFFAOYSA-N
O=C1CC(NC(=O)O1)C1=CC(=CC=C1)[N](=O)=O
C10H8N2O5
null
null
4-(3-nitrophenyl)-1,3-oxazinane-2,6-dione
null
null
null
InChI=1S/C31H33ClF2N2O4/c1-30(2,3)29(38)40-26-16-31(4,5)15-25(37)28(26)24(36-39-6)14-20(27-22(33)11-8-12-23(27)34)21(17-35)18-9-7-10-19(32)13-18/h7-13,20-21H,14-16H2,1-6H3
ALRREBKJVULONU-UHFFFAOYSA-N
CON=C(CC(C(C#N)C1=CC(Cl)=CC=C1)C1=C(F)C=CC=C1F)C1=C(CC(C)(C)CC1=O)OC(=O)C(C)(C)C
C31H33ClF2N2O4
null
null
2-[4-(3-chlorophenyl)-4-cyano-3-(2,6-difluorophenyl)-1-(methoxyimino)butyl]-5,5-dimethyl-3-oxocyclohex-1-en-1-yl 2,2-dimethylpropanoate
null
null
null
InChI=1S/C25H31N7O3/c1-5-34-18-12-19(22-20-14-27-29-23(20)30-32(22)15-18)17-6-7-21(26-13-17)31-10-8-25(4,9-11-31)28-24(33)35-16(2)3/h6-7,12-16H,5,8-11H2,1-4H3,(H,28,33)(H,29,30)
ALRVLRPRLUFUGE-UHFFFAOYSA-N
CCOC1=CN2C(=C3C=NNC3=N2)C(=C1)C4=CN=C(C=C4)N5CCC(CC5)(C)NC(=O)OC(C)C
C25H31N7O3
CCOC1=CN2C(=C3C=NNC3=N2)C(=C1)C4=CN=C(C=C4)N5CCC(CC5)(C)NC(=O)OC(C)C
propan-2-yl N-[1-[5-(10-ethoxy-4,5,7,8-tetrazatricyclo[6.4.0.02,6]dodeca-1,3,6,9,11-pentaen-12-yl)pyridin-2-yl]-4-methylpiperidin-4-yl]carbamate
propan-2-yl N-[1-(5-{10-ethoxy-4,5,7,8-tetraazatricyclo[6.4.0.0²,⁶]dodeca-1,3,5,9,11-pentaen-12-yl}pyridin-2-yl)-4-methylpiperidin-4-yl]carbamate
null
null
null
InChI=1S/C22H19F4N7O2S/c1-31-21(34)33(30-29-31)17-8-13(23)7-15(12-3-4-12)16(17)11-35-19-5-6-32(28-19)18-9-14(36-2)10-27-20(18)22(24,25)26/h5-10,12H,3-4,11H2,1-2H3
ALRYCETUUCMFAK-UHFFFAOYSA-N
CSC1=CC(N2C=CC(OCC3=C(C=C(F)C=C3C3CC3)N3N=NN(C)C3=O)=N2)=C(N=C1)C(F)(F)F
C22H19F4N7O2S
null
null
1-{3-cyclopropyl-5-fluoro-2-[({1-[5-(methylsulfanyl)-2-(trifluoromethyl)pyridin-3-yl]-1H-pyrazol-3-yl}oxy)methyl]phenyl}-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C18H23ClN2O.ClH/c1-12(2)21-14-4-6-15(7-5-14)22-17-8-3-13-11-20-10-9-16(13)18(17)19;/h3,8-12,14-15,21H,4-7H2,1-2H3;1H
ALRYYVULCXRKIW-UHFFFAOYSA-N
Cl.CC(C)NC1CCC(CC1)OC1=C(Cl)C2=C(C=C1)C=NC=C2
C18H24Cl2N2O
null
null
4-[(5-chloroisoquinolin-6-yl)oxy]-N-(propan-2-yl)cyclohexan-1-amine hydrochloride
null
null
null
InChI=1S/C11H11N3O3/c1-7-2-4-8(5-3-7)10-14-13-9(17-10)6-16-11(12)15/h2-5H,6H2,1H3,(H2,12,15)
ALSBQWIGYVTFTI-UHFFFAOYSA-N
CC1=CC=C(C=C1)C2=NN=C(O2)COC(=O)N
C11H11N3O3
CC1=CC=C(C=C1)C2=NN=C(O2)COC(=O)N
[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl carbamate
[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl carbamate
{"alternativeParents":["CHEMONTID:0004144","CHEMONTID:0001162","CHEMONTID:0002925","CHEMONTID:0004140","CHEMONTID:0004139","CHEMONTID:0004557","CHEMONTID:0000278","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0001831"],"directParent":"CHEMONTID:0001091","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecul...
null
null
InChI=1S/C52H71N15O9S.O.Re/c1-6-7-17-37(61-31(5)68)46(71)60-30(4)45(70)64-42(24-34-26-56-28-59-34)50(75)65-40(22-32-14-9-8-10-15-32)48(73)62-38(19-13-20-57-52(54)55)47(72)66-41(23-33-25-58-36-18-12-11-16-35(33)36)49(74)67-43(27-77)51(76)63-39(44(53)69)21-29(2)3;;/h8-12,14-16,18,25-26,28-30,37-43,58H,6-7,13,17,19-24,27H...
ALSCARBFGIHRTF-UHFFFAOYSA-K
[H+].CCCCC(NC(C)=O)C(=O)NC(C)C(=O)NC(CC1=CN=CN1)C(=O)NC(CC1=CC=CC=C1)C(=O)[N-]1C(CCCNC(N)=N)C(=O)[N-]2C(CC3=CNC4=CC=CC=C34)C(=O)[N-]3C(C[S-][Re+3]123=O)C(=O)NC(CC(C)C)C(N)=O
C52H72N15O10ReS
null
null
null
null
null
null
InChI=1S/C25H27ClN6O4/c1-14-5-7-16(12-17(14)22(27)28)32-21(13-20(30-32)25(35)36-2)23(33)29-19-8-6-15(11-18(19)26)24(34)31-9-3-4-10-31/h5-8,11-12,21H,3-4,9-10,13H2,1-2H3,(H3,27,28)(H,29,33)
ALSCSMKRRZXDDN-UHFFFAOYSA-N
COC(=O)C1=NN(C(C1)C(=O)NC1=C(Cl)C=C(C=C1)C(=O)N1CCCC1)C1=CC(C(N)=N)=C(C)C=C1
C25H27ClN6O4
COC(=O)C1=NN(C(C1)C(=O)NC1=C(Cl)C=C(C=C1)C(=O)N1CCCC1)C1=CC(C(N)=N)=C(C)C=C1
null
methyl 1-(3-carbamimidoyl-4-methylphenyl)-5-{[2-chloro-4-(pyrrolidine-1-carbonyl)phenyl]carbamoyl}-4,5-dihydro-1H-pyrazole-3-carboxylate
null
null
null
InChI=1S/C34H33N3O6S/c38-23-29-28(39)21-31(43-29)37-22-24(32(41)36-33(37)42)11-10-19-35-30(40)18-20-44-34(25-12-4-1-5-13-25,26-14-6-2-7-15-26)27-16-8-3-9-17-27/h1-9,12-17,22,28-29,31,38-39H,18-21,23H2,(H,35,40)(H,36,41,42)/t28-,29+,31+/m0/s1
ALSDBHKVZRFMCN-ILJQZKEFSA-N
OC[C@H]1O[C@H](C[C@@H]1O)N1C=C(C#CCNC(=O)CCSC(C2=CC=CC=C2)(C2=CC=CC=C2)C2=CC=CC=C2)C(=O)NC1=O
C34H33N3O6S
OCC1OC(CC1O)N1C=C(C#CCNC(=O)CCSC(C2=CC=CC=C2)(C2=CC=CC=C2)C2=CC=CC=C2)C(=O)NC1=O
null
N-(3-{1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl}prop-2-yn-1-yl)-3-[(triphenylmethyl)sulfanyl]propanamide
null
null
null
InChI=1S/C21H18ClF3N6O4S2/c1-3-5-12-6-4-7-16(31-20(32)30(2)28-29-31)14(12)10-35-19-27-15(11-36-19)18-17(8-13(22)9-26-18)37(33,34)21(23,24)25/h4,6-9,11H,3,5,10H2,1-2H3
ALSGCPOSYGMLFH-UHFFFAOYSA-N
CCCC1=CC=CC(N2N=NN(C)C2=O)=C1COC1=NC(=CS1)C1=C(C=C(Cl)C=N1)[S](=O)(=O)C(F)(F)F
C21H18ClF3N6O4S2
null
null
1-[2-({[4-(5-chloro-3-trifluoromethanesulfonylpyridin-2-yl)-1,3-thiazol-2-yl]oxy}methyl)-3-propylphenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C33H39N7O4S2/c1-18-16-39(32(43)30-19(2)36-20(3)45-30)9-10-40(18)24-11-22(12-24)31(42)38-33-37-25-8-7-21(13-28(25)46-33)23-14-34-29(35-15-23)17-44-27-6-4-5-26(27)41/h7-8,13-15,18,22,24,26-27,41H,4-6,9-12,16-17H2,1-3H3,(H,37,38,42)/t18-,22-,24+,26-,27-/m0/s1
ALSGIAXMOBRODT-WLNHCWAASA-N
C[C@H]1CN(CCN1[C@H]1C[C@H](C1)C(=O)NC1=NC2=CC=C(C=C2S1)C1=CN=C(CO[C@H]2CCC[C@@H]2O)N=C1)C(=O)C1=C(C)N=C(C)S1
C33H39N7O4S2
null
null
(1s,3s)-3-[(2S)-4-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-2-methylpiperazin-1-yl]-N-{6-[2-({[(1S,2S)-2-hydroxycyclopentyl]oxy}methyl)pyrimidin-5-yl]-1,3-benzothiazol-2-yl}cyclobutane-1-carboxamide
null
null
null
InChI=1S/C18H14BrClF2N2O2/c1-2-26-17(25)6-13(10-3-11(21)5-12(22)4-10)14(7-23)15-8-24-9-16(19)18(15)20/h3-5,8-9,13-14H,2,6H2,1H3/t13-,14+/m1/s1
ALSIEWABALMQBC-KGLIPLIRSA-N
CCOC(=O)C[C@@H]([C@H](C#N)C1=CN=CC(Br)=C1Cl)C1=CC(F)=CC(F)=C1
C18H14BrClF2N2O2
null
null
ethyl (3S,4S)-4-(5-bromo-4-chloropyridin-3-yl)-4-cyano-3-(3,5-difluorophenyl)butanoate
null
null
null
InChI=1S/C17H15F5N8O2S3/c1-8-5-4-6-10(30-16(31)29(2)26-27-30)9(8)7-34-14(17(20,21)22)25-24-12(32-15(18)19)11-13(33-3)35-28-23-11/h4-6,15H,7H2,1-3H3
ALSKJGZXFRPSQV-UHFFFAOYSA-N
CSC1=C(N=NS1)C(OC(F)F)=NN=C(SCC1=C(C=CC=C1C)N1N=NN(C)C1=O)C(F)(F)F
C17H15F5N8O2S3
null
null
difluoromethyl 5-(methylsulfanyl)-N-[2,2,2-trifluoro-1-({[2-methyl-6-(4-methyl-5-oxo-4,5-dihydro-1H-1,2,3,4-tetrazol-1-yl)phenyl]methyl}sulfanyl)ethylidene]-1,2,3-thiadiazole-4-carbohydrazonate
null
null
null
InChI=1S/C37H44ClF2N3O6/c1-4-6-8-24(9-7-5-2)43(30-16-14-27(39)34(38)35(30)40)32(44)21-42-20-26(28-15-17-31-29(41-28)18-19-48-31)33(37(45)46)36(42)23-10-12-25(13-11-23)49-22-47-3/h10-17,24,26,33,36H,4-9,18-22H2,1-3H3,(H,45,46)/t26-,33-,36+/m1/s1
ALSLSJWLSUOAJI-FCXOZWAYSA-N
CCCCC(CCCC)N(C(=O)CN1C[C@@H]([C@H]([C@@H]1C1=CC=C(OCOC)C=C1)C(O)=O)C1=CC=C2OCCC2=N1)C1=C(F)C(Cl)=C(F)C=C1
C37H44ClF2N3O6
null
null
(2R,3R,4R)-1-{[(3-chloro-2,4-difluorophenyl)(nonan-5-yl)carbamoyl]methyl}-4-{2H,3H-furo[3,2-b]pyridin-5-yl}-2-[4-(methoxymethoxy)phenyl]pyrrolidine-3-carboxylic acid
null
null
null
InChI=1S/C26H31Cl4NO5/c1-3-6-25(32)31(33-2)13-11-19-7-9-20(10-8-19)34-14-4-5-15-36-26-22(27)17-21(18-23(26)28)35-16-12-24(29)30/h7-10,12,17-18H,3-6,11,13-16H2,1-2H3
ALSUWYXFZOWTNC-UHFFFAOYSA-N
CCCC(=O)N(CCC1=CC=C(OCCCCOC2=C(Cl)C=C(OCC=C(Cl)Cl)C=C2Cl)C=C1)OC
C26H31Cl4NO5
CCCC(=O)N(CCC1=CC=C(OCCCCOC2=C(Cl)C=C(OCC=C(Cl)Cl)C=C2Cl)C=C1)OC
null
N-{2-[4-(4-{2,6-dichloro-4-[(3,3-dichloroprop-2-en-1-yl)oxy]phenoxy}butoxy)phenyl]ethyl}-N-methoxybutanamide
null
null
null
InChI=1S/C19H16F3IN2O4/c1-3-25-17(26)14(15(16(23)24-25)29-18(27)28-2)12-6-4-5-10-7-8-11(9-13(10)12)19(20,21)22/h6-9H,3-5H2,1-2H3
ALSVOFREILKGTC-UHFFFAOYSA-N
CCN1N=C(I)C(OC(=O)OC)=C(C1=O)C1=CCCC2=CC=C(C=C12)C(F)(F)F
C19H16F3IN2O4
null
null
1-ethyl-3-iodo-6-oxo-5-[7-(trifluoromethyl)-3,4-dihydronaphthalen-1-yl]-1,6-dihydropyridazin-4-yl methyl carbonate
null
null
null
InChI=1S/C19H15ClFNO/c1-2-9-23-22-19-15(10-13-3-6-17(21)7-4-13)11-14-12-16(20)5-8-18(14)19/h2-8,10,12H,1,9,11H2/b15-10+,22-19+
ALSXFVBBELWTQX-FOJUUORLSA-N
FC1=CC=C(\C=C2/CC3=CC(Cl)=CC=C3/C/2=N/OCC=C)C=C1
C19H15ClFNO
null
null
(1E,2E)-5-chloro-2-[(4-fluorophenyl)methylidene]-N-(prop-2-en-1-yloxy)-2,3-dihydro-1H-inden-1-imine
null
null
null
InChI=1S/C22H18N3.2C18H14N3.Ir/c1-3-14-12-15(4-2)21-17(13-14)20-16(8-7-11-23-20)22-24-18-9-5-6-10-19(18)25(21)22;2*1-14-4-3-5-15(2)18(14)21-11-10-20(13-21)17-8-6-16(12-19)7-9-17;/h5-7,9-13H,3-4H2,1-2H3;2*3-8,10-11H,1-2H3;/q-1;2*-3;+7
ALTAMIWWJBVBHU-UHFFFAOYSA-N
C12=CC(=CC(=C1N1C3=CC=CC=C3[N]3=C1C1=C2N=CC=[C-]1[Ir+7]312=3=[C--]4N(C5=CC=C(C=[C-]15)C#N)C=CN4C1=C(C=CC=C1C)C)CC)CC.C1=C([C-]2=CC(=C1)C#N)N1[C--]=3N(C2=C(C=CC=C2C)C)C=C1
C58H46IrN9
null
null
10',10''-dicyano-5',5''-bis(2,6-dimethylphenyl)-10,12-diethyl-1λ⁵-spiro[1λ⁵,8,16-triaza-22-iridahexacyclo[17.2.1.0²,⁷.0⁸,²¹.0⁹,¹⁴.0¹⁵,²⁰]docosane-22,7':5,7''-bis([2,5]diaza-[7]iridatricyclo[6.4.0.0²,⁶]dodecane]-1(21),1'(12'),1''(12''),2,3',3'',4,6,6'(22),6''(22),8',8'',9,10',10'',11,13,15(20),16,18-icosaene-22,22,22,22...
null
null
null
InChI=1S/C12F4N4.C8H5BrS6/c13-9-7(5(1-17)2-18)10(14)12(16)8(11(9)15)6(3-19)4-20;9-4-3-12-7(13-4)8-14-5-6(15-8)11-2-1-10-5/h;3H,1-2H2
ALTDZVMKMQOUJG-UHFFFAOYSA-N
BrC1=CSC(S1)=C1SC2=C(S1)SCCS2.FC1=C(F)C(=C(C#N)C#N)C(F)=C(F)C1=C(C#N)C#N
C20H5BrF4N4S6
null
null
2-[4-(dicyanomethylidene)-2,3,5,6-tetrafluorocyclohexa-2,5-dien-1-ylidene]propanedinitrile; 4-bromo-2-{2H,5H,6H-[1,3]dithiolo[4,5-b][1,4]dithiin-2-ylidene}-2H-1,3-dithiole
null
null
null
InChI=1S/C22H19ClF3N5O2/c1-12-17(11-31(30-12)22(24,25)26)14-6-7-16(15(9-14)10-27)20(33-3)13(2)29-21(32)19-18(23)5-4-8-28-19/h4-9,11,13,20H,1-3H3,(H,29,32)
ALTGPZYLRYWANU-UHFFFAOYSA-N
COC(C(C)NC(=O)C1=C(Cl)C=CC=N1)C1=C(C=C(C=C1)C1=CN(N=C1C)C(F)(F)F)C#N
C22H19ClF3N5O2
null
null
3-chloro-N-(1-{2-cyano-4-[3-methyl-1-(trifluoromethyl)-1H-pyrazol-4-yl]phenyl}-1-methoxypropan-2-yl)pyridine-2-carboxamide
null
null
null
InChI=1S/C20H19NOS/c1-3-8-17(9-4-1)13-15-23-16-18-10-7-14-22-20(18)21-19-11-5-2-6-12-19/h1-6,8-9,11-13,15-16H,7,10,14H2/b15-13?,18-16+,21-20?
ALTHMOVXUVGWBP-XBLGAVDWSA-N
C1COC(=NC2=CC=CC=C2)\C(C1)=C\SC=CC1=CC=CC=C1
C20H19NOS
null
null
(3E)-N-phenyl-3-{[(2-phenylethenyl)sulfanyl]methylidene}oxan-2-imine
null
null
null
InChI=1S/C26H22Cl2F6N2O4/c1-13(2)40-22-20(19-16(25(29,30)31)10-14(27)11-17(19)28)24(38)36-9-8-35(23(21(22)36)26(32,33)34)18(37)12-39-15-6-4-3-5-7-15/h3-7,10-11,13,21,23H,8-9,12H2,1-2H3
ALTJAGFONKPIAU-UHFFFAOYSA-N
CC(C)OC1=C(C(=O)N2CCN(C(C12)C(F)(F)F)C(=O)COC1=CC=CC=C1)C1=C(C=C(Cl)C=C1Cl)C(F)(F)F
C26H22Cl2F6N2O4
null
null
7-[2,4-dichloro-6-(trifluoromethyl)phenyl]-2-(2-phenoxyacetyl)-8-(propan-2-yloxy)-1-(trifluoromethyl)-1H,2H,3H,4H,6H,8aH-pyrrolo[1,2-a]pyrazin-6-one
null
null
null
InChI=1S/C22H15Cl2F12N3O6S2/c1-3-46-16(41)17(44-11(40)4-7(2)19(25,26)27)45-18(42)37-15-13(47(43)22(34,35)36)14(21(31,32)33)38-39(15)12-9(23)5-8(6-10(12)24)20(28,29)30/h5-7,17H,3-4H2,1-2H3,(H,37,42)
ALTMOFNAEKYYQK-UHFFFAOYSA-N
CCSC(=O)C(OC(=O)CC(C)C(F)(F)F)OC(=O)NC1=C(C(=NN1C1=C(Cl)C=C(C=C1Cl)C(F)(F)F)C(F)(F)F)[S](=O)C(F)(F)F
C22H15Cl2F12N3O6S2
CCSC(=O)C(OC(=O)CC(C)C(F)(F)F)OC(=O)NC1=C(C(=NN1C1=C(Cl)C=C(C=C1Cl)C(F)(F)F)C(F)(F)F)S(=O)C(F)(F)F
null
1-[({1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-trifluoromethanesulfinyl-3-(trifluoromethyl)-1H-pyrazol-5-yl}carbamoyl)oxy]-2-(ethylsulfanyl)-2-oxoethyl 4,4,4-trifluoro-3-methylbutanoate
null
null
null
InChI=1S/C55H67N9O4.Eu.H2O/c1-41(45-16-8-5-9-17-45)57-53(66)38-62-28-26-61(37-52(65)56-35-44-24-25-51-50(34-44)49-23-15-14-22-48(49)36-60(51)4)27-29-63(39-54(67)58-42(2)46-18-10-6-11-19-46)31-33-64(32-30-62)40-55(68)59-43(3)47-20-12-7-13-21-47;;/h5-25,34,36,41-43H,26-33,35,37-40H2,1-4H3,(H3-,56,57,58,59,65,66,67,68);;1...
ALTQNSNXZVRDMN-UHFFFAOYSA-O
[Eu+3]1234567([O]=C(NCC8=CC9=C%10C=CC=CC%10=C[N+](C)=C9C=C8)C[N]11CC[N]2(CC[N]3(CC(NC(C)C2=CC=CC=C2)=[O]4)CC[N]5(CC1)CC(NC(C)C1=CC=CC=C1)=[O]6)CC(NC(C)C1=CC=CC=C1)=[O]7)[OH2]
C55H70EuN9O5
null
null
null
null
null
null
InChI=1S/C15H26N2O2/c1-14(2,3)19-13(18)17(11-4-5-11)12-6-9-16-10-15(12)7-8-15/h11-12,16H,4-10H2,1-3H3
ALTUZFLHSRISMF-UHFFFAOYSA-N
CC(C)(C)OC(=O)N(C1CC1)C2CCNCC23CC3
C15H26N2O2
CC(C)(C)OC(=O)N(C1CC1)C2CCNCC23CC3
tert-butyl N-(5-azaspiro[2.5]octan-8-yl)-N-cyclopropylcarbamate
tert-butyl N-{5-azaspiro[2.5]octan-8-yl}-N-cyclopropylcarbamate
null
null
null
InChI=1S/C23H19N5/c1-14-11-15(2)24-21(12-14)23-25-19-9-5-4-7-17(19)22(26-23)16-8-6-10-20-18(16)13-28(3)27-20/h4-13H,1-3H3
ALTYIXQROUSGCY-UHFFFAOYSA-N
CN1C=C2C(C=CC=C2C2=NC(=NC3=C2C=CC=C3)C2=CC(C)=CC(C)=N2)=N1
C23H19N5
null
null
2-(4,6-dimethylpyridin-2-yl)-4-(2-methyl-2H-indazol-4-yl)quinazoline
null
null
null
InChI=1S/2C10H15.ClH.4Cl.2Ta.H/c2*1-6-7(2)9(4)10(5)8(6)3;;;;;;;;/h2*1-5H3;1H;;;;;;;/q2*-1;;4*-1;2*+4;-1/p-1
ALUMFGHTKHGIMK-UHFFFAOYSA-M
[Ta+4]123456([Ta+4]789%10([Cl-])([Cl-])([C]%11(=[C]7([C-]8(C)[C]9(=[C]%10%11C)C)C)C)([H-]1)[Cl-]2)([Cl-])([Cl-])[C]1(=[C]3([C-]4(C)[C]5(=[C]61C)C)C)C
C20H31Cl5Ta2
[Ta+4]123456([Ta+4]789%10([Cl-])([Cl-])([C]%11(=[C]7([C-]8(C)[C]9(=[C]%10%11C)C)C)C)([H-]1)[Cl-]2)([Cl-])([Cl-])[C]1(=[C]3([C-]4(C)[C]5(=[C]61C)C)C)C
null
null
null
null
null
InChI=1S/C24H23ClF3N3O3/c1-12-10-19(34-11-17-15(7-6-8-18(17)25)22(32)23(33)29-4)13(2)9-16(12)21-20(24(26,27)28)14(3)31(5)30-21/h6-10H,11H2,1-5H3,(H,29,33)
ALUPNBBNGXGOEI-UHFFFAOYSA-N
CNC(=O)C(=O)C1=C(COC2=CC(C)=C(C=C2C)C2=NN(C)C(C)=C2C(F)(F)F)C(Cl)=CC=C1
C24H23ClF3N3O3
null
null
2-[3-chloro-2-({4-[1,5-dimethyl-4-(trifluoromethyl)-1H-pyrazol-3-yl]-2,5-dimethylphenoxy}methyl)phenyl]-N-methyl-2-oxoacetamide
null
null
null
InChI=1S/C28H36ClF4N5O7S/c1-6-8-19(24(41)36-15(11-23(40)44-5)9-7-10-35-25(42)45-27(2,3)4)46-20-13-18(17(30)12-16(20)29)37-22(39)14-21(28(31,32)33)38(34)26(37)43/h12-15,19H,6-11,34H2,1-5H3,(H,35,42)(H,36,41)
ALURFMDKOZOYJO-UHFFFAOYSA-N
CCCC(SC1=C(Cl)C=C(F)C(=C1)N1C(=O)C=C(N(N)C1=O)C(F)(F)F)C(=O)NC(CCCNC(=O)OC(C)(C)C)CC(=O)OC
C28H36ClF4N5O7S
null
null
methyl 3-[2-({5-[3-amino-2,6-dioxo-4-(trifluoromethyl)-1,2,3,6-tetrahydropyrimidin-1-yl]-2-chloro-4-fluorophenyl}sulfanyl)pentanamido]-6-{[(tert-butoxy)carbonyl]amino}hexanoate
null
null
null
InChI=1S/C43H75N15O17S/c1-20(2)33(41(73)57-28(19-59)40(72)53-23(8-6-15-50-43(48)49)36(68)56-27(42(74)75)18-30(47)61)58-39(71)25(10-12-32(64)65)54-38(70)26(13-16-76-3)55-35(67)22(7-4-5-14-44)52-37(69)24(9-11-31(62)63)51-34(66)21(45)17-29(46)60/h20-28,33,59H,4-19,44-45H2,1-3H3,(H2,46,60)(H2,47,61)(H,51,66)(H,52,69)(H,53,...
ALURYKQZTXBEIX-MCFMYSCOSA-N
CSCC[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@@H](N)CC(N)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CC(N)=O)C(O)=O
C43H75N15O17S
null
null
(4S)-4-[(2S)-2-[(2S)-6-amino-2-[(2S)-2-[(2S)-2-amino-3-carbamoylpropanamido]-4-carboxybutanamido]hexanamido]-4-(methylsulfanyl)butanamido]-4-{[(1S)-1-{[(1S)-1-{[(1S)-4-carbamimidamido-1-{[(1S)-2-carbamoyl-1-carboxyethyl]carbamoyl}butyl]carbamoyl}-2-hydroxyethyl]carbamoyl}-2-methylpropyl]carbamoyl}butanoic acid
null
null
null
InChI=1S/C14H17NO2/c1-14(2)13(16)9-12(17-14)10-5-7-11(8-6-10)15(3)4/h5-9H,1-4H3
ALUWKUYNLHEWGW-UHFFFAOYSA-N
CN(C)C1=CC=C(C=C1)C1=CC(=O)C(C)(C)O1
C14H17NO2
CN(C)C1=CC=C(C=C1)C1=CC(=O)C(C)(C)O1
null
5-[4-(dimethylamino)phenyl]-2,2-dimethyl-2,3-dihydrofuran-3-one
null
null
null
InChI=1S/C22H27Cl2N3O4S/c1-27(32(30,31)17-3-2-15(23)8-16(17)24)22(4-5-22)20(29)26-18-13-6-12-7-14(18)11-21(9-12,10-13)19(25)28/h2-3,8,12-14,18H,4-7,9-11H2,1H3,(H2,25,28)(H,26,29)/t12?,13-,14+,18-,21?
ALUXHFJHNKFJQJ-LIFKQNAWSA-N
[H][C@]12CC3C[C@]([H])(CC(C3)(C1)C(N)=O)[C@H]2NC(=O)C1(CC1)N(C)[S](=O)(=O)C1=C(Cl)C=C(Cl)C=C1
C22H27Cl2N3O4S
null
null
(3R,4s,5S)-4-[1-(N-methyl2,4-dichlorobenzenesulfonamido)cyclopropaneamido]adamantane-1-carboxamide
null
null
null
InChI=1S/C21H34N10O12/c22-1-12(33)23-2-13(34)24-3-14(35)25-5-16(37)28-8-19(40)31-11(10-32)21(43)30-7-18(39)27-4-15(36)26-6-17(38)29-9-20(41)42/h11,32H,1-10,22H2,(H,23,33)(H,24,34)(H,25,35)(H,26,36)(H,27,39)(H,28,37)(H,29,38)(H,30,43)(H,31,40)(H,41,42)/t11-/m0/s1
ALUZGIMYUGCHBJ-NSHDSACASA-N
[H]NCC(=O)NCC(=O)NCC(=O)NCC(=O)NCC(=O)N[C@@H](CO)C(=O)NCC(=O)NCC(=O)NCC(=O)NCC(O)=O
C21H34N10O12
null
null
2-[2-(2-{2-[(2S)-2-[2-(2-{2-[2-(2-aminoacetamido)acetamido]acetamido}acetamido)acetamido]-3-hydroxypropanamido]acetamido}acetamido)acetamido]acetic acid
null
null
null
InChI=1S/C32H42N4O4/c1-5-8-21(4)36(29-13-15-33-28(7-3)34-29)17-16-35-20-25(23-10-9-22-14-18-39-27(22)19-23)30(32(37)38)31(35)26-12-11-24(6-2)40-26/h9-13,15,19,21,25,30-31H,5-8,14,16-18,20H2,1-4H3,(H,37,38)/t21?,25-,30-,31+/m1/s1
ALVCFBGKUOGMTG-JUUBPMITSA-N
CCCC(C)N(CCN1C[C@@H]([C@H]([C@@H]1C1=CC=C(CC)O1)C(O)=O)C1=CC=C2CCOC2=C1)C1=NC(CC)=NC=C1
C32H42N4O4
null
null
(2R,3R,4S)-4-(2,3-dihydro-1-benzofuran-6-yl)-2-(5-ethylfuran-2-yl)-1-{2-[(2-ethylpyrimidin-4-yl)(pentan-2-yl)amino]ethyl}pyrrolidine-3-carboxylic acid
null
null
null
InChI=1S/C10H17N3OS/c11-10-12-9(8-15-10)2-1-3-13-4-6-14-7-5-13/h8H,1-7H2,(H2,11,12)
ALVCHKHKTZDTJT-UHFFFAOYSA-N
NC1=NC(CCCN2CCOCC2)=CS1
C10H17N3OS
null
null
4-[3-(morpholin-4-yl)propyl]-1,3-thiazol-2-amine
null
null
null
InChI=1S/C23H15ClF3N5O3S/c1-28-36(34,35)22-20(30-19-9-4-14(11-31(19)22)13-2-6-16(24)7-3-13)32-12-29-18-10-15(23(25,26)27)5-8-17(18)21(32)33/h2-12,28H,1H3
ALVCLOMXSTUBLF-UHFFFAOYSA-N
CN[S](=O)(=O)C1=C(N=C2C=CC(=CN12)C1=CC=C(Cl)C=C1)N1C=NC2=CC(=CC=C2C1=O)C(F)(F)F
C23H15ClF3N5O3S
null
null
6-(4-chlorophenyl)-N-methyl-2-[4-oxo-7-(trifluoromethyl)-3,4-dihydroquinazolin-3-yl]imidazo[1,2-a]pyridine-3-sulfonamide
null
null
null
InChI=1S/C17H13F3N2O3S2/c1-3-12(23)25-10-7-21-22(2)15(24)14(10)13-9-6-8(18)4-5-11(9)26-16(13)27-17(19)20/h4-7,17H,3H2,1-2H3
ALVFRCOZXYQSNV-UHFFFAOYSA-N
CCC(=O)OC1=C(C2=C(SC(F)F)SC3=CC=C(F)C=C23)C(=O)N(C)N=C1
C17H13F3N2O3S2
null
null
5-{2-[(difluoromethyl)sulfanyl]-5-fluoro-1-benzothiophen-3-yl}-1-methyl-6-oxo-1,6-dihydropyridazin-4-yl propanoate
null
null
null
InChI=1S/C6H7BrN2/c1-4-3-8-5(2)6(7)9-4/h3H,1-2H3
ALVHJZLIKBDYRL-UHFFFAOYSA-N
CC1=CN=C(C)C(Br)=N1
C6H7BrN2
CC1=CN=C(C(=N1)Br)C
3-bromo-2,5-dimethylpyrazine
3-bromo-2,5-dimethylpyrazine
{"intermediateNodes":[],"alternativeParents":["CHEMONTID:0001029","CHEMONTID:0004144","CHEMONTID:0004139","CHEMONTID:0004557","CHEMONTID:0000278","CHEMONTID:0001515","CHEMONTID:0004150"],"substituents":["Pyrazine","Aryl halide","Aryl bromide","Heteroaromatic compound","Azacycle","Organic nitrogen compound","Organopnict...
{"wo":2,"us":9}
null
InChI=1S/C9H7FINO2/c1-6(13)12-9(14)7-4-2-3-5-8(7)11(12)10/h2-5H,1H3
ALVIYWVOOWCOQX-UHFFFAOYSA-N
CC(=O)N1C(=O)C2=CC=CC=C2I1F
C9H7FINO2
CC(=O)N1C(=O)C2=CC=CC=C2I1F
2-acetyl-1-fluoro-1lambda3,2-benziodazol-3-one
2-acetyl-1-fluoro-2,3-dihydro-1λ³,2-benziodazol-3-one
null
null
null
InChI=1S/C15H11F6N3O3S/c16-14(17,18)12-22-11(23-27-12)8-2-1-3-9(6-8)25-13(28)24-5-4-10(7-24)26-15(19,20)21/h1-3,6,10H,4-5,7H2
ALVKSIRGUBOYFV-UHFFFAOYSA-N
FC(F)(F)OC1CCN(C1)C(=S)OC1=CC=CC(=C1)C1=NOC(=N1)C(F)(F)F
C15H11F6N3O3S
null
null
3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl 3-(trifluoromethoxy)pyrrolidine-1-carbothioate
null
null
null
InChI=1S/C28H31N5O4/c1-22(36-27-8-4-6-16-35-27)28-29-11-13-33(28)21-24-19-26(37-31-24)25-10-9-23(20-30-25)7-3-2-5-12-32-14-17-34-18-15-32/h9-11,13,19-20,22,27H,4,6,8,12,14-18,21H2,1H3/t22-,27?/m0/s1
ALVNYTYHEUJEMM-YMQLSTQVSA-N
C[C@@H](C1=NC=CN1CC2=NOC(=C2)C3=NC=C(C=C3)C#CC#CCN4CCOCC4)OC5CCCCO5
C28H31N5O4
CC(C1=NC=CN1CC2=NOC(=C2)C3=NC=C(C=C3)C#CC#CCN4CCOCC4)OC5CCCCO5
4-[5-[6-[3-[[2-[(1S)-1-(oxan-2-yloxy)ethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]-3-pyridinyl]penta-2,4-diynyl]morpholine
4-(5-{6-[3-({2-[(1S)-1-(oxan-2-yloxy)ethyl]-1H-imidazol-1-yl}methyl)-1,2-oxazol-5-yl]pyridin-3-yl}penta-2,4-diyn-1-yl)morpholine
null
null
null
InChI=1S/C17H13F3IN3O2S/c1-10(5-6-22)9-25-15(27)14-12(17(18,19)20)3-2-4-13(14)26-16-23-7-11(21)8-24-16/h2-4,7-8,10H,5,9H2,1H3
ALVOVSVKIMHARP-UHFFFAOYSA-N
CC(COC(=S)C1=C(OC2=NC=C(I)C=N2)C=CC=C1C(F)(F)F)CC#N
C17H13F3IN3O2S
null
null
3-cyano-2-methylpropyl 2-[(5-iodopyrimidin-2-yl)oxy]-6-(trifluoromethyl)benzene-1-carbothioate
null
null
null
InChI=1S/C21H26NO4P/c1-3-25-27(24,26-4-2)21-19-15-9-8-14-18(19)20(23)22(21)16-10-13-17-11-6-5-7-12-17/h5-9,11-12,14-15,21H,3-4,10,13,16H2,1-2H3
ALVPYSKBTARZNZ-UHFFFAOYSA-N
CCO[P](=O)(OCC)C1N(CCCC2=CC=CC=C2)C(=O)C2=CC=CC=C12
C21H26NO4P
null
null
diethyl [3-oxo-2-(3-phenylpropyl)-2,3-dihydro-1H-isoindol-1-yl]phosphonate
null
null
null
InChI=1S/C10H5ClF3NO2S/c11-10(14,9(12)13)18-15-6-4-2-1-3-5(6)7(16)8(15)17/h1-4,9H
ALVQKPMUXAXKRK-UHFFFAOYSA-N
FC(F)C(F)(Cl)SN1C(=O)C(=O)C2=CC=CC=C12
C10H5ClF3NO2S
null
null
1-[(1-chloro-1,2,2-trifluoroethyl)sulfanyl]-2,3-dihydro-1H-indole-2,3-dione
null
null
null
InChI=1S/C35H33N2O5/c1-3-36(4-2)23-13-14-28-29(19-23)40-30(20-35(28)27-12-6-5-10-24(27)34(39)42-35)26-18-22-17-21-9-7-15-37-16-8-11-25(31(21)37)32(22)41-33(26)38/h5-6,10,12-14,17-19H,3-4,7-9,11,15-16,20H2,1-2H3/q+1
ALVQYILZDWDFGJ-UHFFFAOYSA-N
CCN(CC)C1=CC=C2C(=C1)[O+]=C(CC21OC(=O)C2=CC=CC=C12)C1=CC2=CC3=C4N(CCC3)CCCC4=C2OC1=O
C35H33N2O5
null
null
7'-(diethylamino)-3-oxo-2'-{4-oxo-3-oxa-13-azatetracyclo[7.7.1.0²,⁷.0¹³,¹⁷]heptadeca-1,5,7,9(17)-tetraen-5-yl}-3H,3'H-spiro[2-benzofuran-1,4'-[1λ⁴]benzopyran]-1'-ylium
null
null
null
InChI=1S/C40H62O6/c1-7-8-9-10-32-13-17-35(18-14-32)37-21-23-38(24-22-37)36-19-15-33(16-20-36)11-12-34(26-45-39(42)28(2)3)27-46-40(43)29(4)25-44-31(6)30(5)41/h15-16,19-20,30-32,34-35,37-38,41H,2,4,7-14,17-18,21-27H2,1,3,5-6H3/t30?,31?,32-,34?,35-,37-,38-
ALVRNKAOGAZQQM-WFPDVREQSA-N
[H][C@@]1(CC[C@H](CCCCC)CC1)[C@@]1([H])CC[C@@H](CC1)C1=CC=C(CCC(COC(=O)C(C)=C)COC(=O)C(=C)COC(C)C(C)O)C=C1
C40H62O6
null
null
2-{[(2-{[(3-hydroxybutan-2-yl)oxy]methyl}prop-2-enoyl)oxy]methyl}-4-{4-[(1r,1's,4r,4'r)-4'-pentyl-[1,1'-bi(cyclohexane)]-4-yl]phenyl}butyl 2-methylprop-2-enoate
null
null
null
InChI=1S/C12H22N2O2/c1-4-13(5-2)6-7-14-11(15)8-10(3)9-12(14)16/h10H,4-9H2,1-3H3
ALVTUQPFSZDAMD-UHFFFAOYSA-N
CCN(CC)CCN1C(=O)CC(C)CC1=O
C12H22N2O2
null
null
1-[2-(diethylamino)ethyl]-4-methylpiperidine-2,6-dione
null
null
null
InChI=1S/C17H28N6O3S/c1-6-10-14-19-15(13(5)22(14)11-7-2)27(25,26)16-18-12-23(20-16)17(24)21(8-3)9-4/h12H,6-11H2,1-5H3
ALVUSGLCAMIHAT-UHFFFAOYSA-N
CCCN1C(CCC)=NC(=C1C)[S](=O)(=O)C1=NN(C=N1)C(=O)N(CC)CC
C17H28N6O3S
null
null
N,N-diethyl-3-[(5-methyl-1,2-dipropyl-1H-imidazol-4-yl)sulfonyl]-1H-1,2,4-triazole-1-carboxamide
null
null
null
InChI=1S/C17H19N7O3/c1-10-15(12-7-8-14(27-12)24(25)26)19-17(23-11(2)20-21-16(10)23)18-13-6-4-5-9-22(13)3/h7-8H,4-6,9H2,1-3H3
ALVVEUZFQHYYMV-UHFFFAOYSA-N
CN1CCCCC1=NC1=NC(C2=CC=C(O2)[N](=O)=O)=C(C)C2=NN=C(C)N12
C17H19N7O3
CC1=C(N=C(N2C1=NN=C2C)N=C3CCCCN3C)C4=CC=C(O4)[N+](=O)[O-]
N-[3,8-dimethyl-7-(5-nitrofuran-2-yl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]-1-methylpiperidin-2-imine
N-[3,8-dimethyl-7-(5-nitrofuran-2-yl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]-1-methylpiperidin-2-imine
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{"gb":1}
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InChI=1S/C73H106N16O15/c1-42(2)34-53(83-67(98)55(80-60(92)40-75)36-46-20-11-8-12-21-46)65(96)79-45(7)62(93)88-59(41-90)70(101)84-54(35-43(3)4)66(97)85-56(37-47-22-13-9-14-23-47)68(99)86-57(38-49-28-30-50(91)31-29-49)69(100)89-61(44(5)6)71(102)82-52(27-19-33-78-73(76)77)63(94)81-51(26-17-18-32-74)64(95)87-58(72(103)104)...
ALVWLIQPSCALHA-DFDDODKPSA-N
CC(C)C[C@H](NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)CN)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC1=CC=CC=C1)C(O)=O
C73H106N16O15
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(2S)-2-[(2S)-6-amino-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-(2-aminoacetamido)-3-phenylpropanamido]-4-methylpentanamido]propanamido]-3-hydroxypropanamido]-4-methylpentanamido]-3-phenylpropanamido]-3-(4-hydroxyphenyl)propanamido]-3-methylbutanamido]-5-carbamimidamidopentanamido]hexanam...
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InChI=1S/C15H12ClFN4O4/c1-3-20-12(14(16)23)8(2)11(19-20)13-10(17)6-9(7-18)15(24)21(13)25-5-4-22/h4,6H,3,5H2,1-2H3
ALVWVUIYENKNIT-UHFFFAOYSA-N
CCN1N=C(C(C)=C1C(Cl)=O)C1=C(F)C=C(C#N)C(=O)N1OCC=O
C15H12ClFN4O4
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3-[5-cyano-3-fluoro-6-oxo-1-(2-oxoethoxy)-1,6-dihydropyridin-2-yl]-1-ethyl-4-methyl-1H-pyrazole-5-carbonyl chloride
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InChI=1S/C28H28Cl2N2O3/c1-26(2,18-13-31-14-18)23-22(16-6-4-3-5-7-16)28(17-8-10-19(29)11-9-17)27(34,25(23)33)24-21(35-28)12-20(30)15-32-24/h3-12,15,18,22-23,25,31,33-34H,13-14H2,1-2H3/t22-,23-,25-,27+,28+/m1/s1
ALVZTIMUUKCELF-GWNOIRNCSA-N
CC(C)(C1CNC1)[C@H]1[C@@H](O)[C@@]2(O)C3=NC=C(Cl)C=C3O[C@]2([C@@H]1C1=CC=CC=C1)C1=CC=C(Cl)C=C1
C28H28Cl2N2O3
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(2S,3R,4S,5S,6R)-4-[2-(azetidin-3-yl)propan-2-yl]-10-chloro-6-(4-chlorophenyl)-5-phenyl-7-oxa-12-azatricyclo[6.4.0.0²,⁶]dodeca-1(12),8,10-triene-2,3-diol
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InChI=1S/C13H11BrN4/c14-11-6-12(13-16-9-17-18(13)8-11)15-7-10-4-2-1-3-5-10/h1-6,8-9,15H,7H2
ALWBDYHFGMPMRJ-UHFFFAOYSA-N
C1=CC=C(C=C1)CNC2=CC(=CN3C2=NC=N3)Br
C13H11BrN4
C1=CC=C(C=C1)CNC2=CC(=CN3C2=NC=N3)Br
N-benzyl-6-bromo-[1,2,4]triazolo[1,5-a]pyridin-8-amine
N-benzyl-6-bromo-[1,2,4]triazolo[1,5-a]pyridin-8-amine
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