Datasets:
PatSnap
/
chemical-structure

Dataset card Data Studio Files
xet
 Community
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/C43H72N14O19/c1-20(34(66)57-33(21(2)61)43(75)76)49-40(72)28(16-58)54-37(69)25(8-4-6-12-45)51-41(73)29(17-59)56-42(74)30(18-60)55-38(70)26(13-22-15-47-19-48-22)52-39(71)27(14-32(64)65)53-36(68)24(7-3-5-11-44)50-35(67)23(46)9-10-31(62)63/h15,19-21,23-30,33,58-61H,3-14,16-18,44-46H2,1-2H3,(H,47,48)(H,49,72)(H,50,...
BSALGRFGFNYECY-HFDGGEPWSA-N
C[C@@H](O)[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](CC1=CN=CN1)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)CCC(O)=O)C(O)=O
C43H72N14O19
null
null
(4S)-4-amino-4-{[(1S)-5-amino-1-{[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-5-amino-1-{[(1S)-1-{[(1S)-1-{[(1S,2R)-1-carboxy-2-hydroxypropyl]carbamoyl}ethyl]carbamoyl}-2-hydroxyethyl]carbamoyl}pentyl]carbamoyl}-2-hydroxyethyl]carbamoyl}-2-hydroxyethyl]carbamoyl}-2-(1H-imidazol-5-yl)ethyl]carbamoyl}-2-carboxyethyl]carbamo...
null
null
null
InChI=1S/C21H16IN5O4S/c1-2-32(29,30)20-18(24-17-6-5-16(22)25-27(17)20)26-10-7-13-11-14(3-4-15(13)19(26)28)31-21(12-23)8-9-21/h3-7,10-11H,2,8-9H2,1H3
BSAMVZAZOXDPMB-UHFFFAOYSA-N
CC[S](=O)(=O)C1=C(N=C2C=CC(I)=NN12)N1C=CC2=CC(OC3(CC3)C#N)=CC=C2C1=O
C21H16IN5O4S
null
null
1-({2-[3-(ethanesulfonyl)-6-iodoimidazo[1,2-b]pyridazin-2-yl]-1-oxo-1,2-dihydroisoquinolin-6-yl}oxy)cyclopropane-1-carbonitrile
null
null
null
InChI=1S/C22H18F3N5O4S/c1-4-12-6-5-7-16(30-22(31)29(2)27-28-30)14(12)11-32-17-9-8-13(10-15(17)23)18-26-19(35-3)20(33-18)34-21(24)25/h4-10,21H,1,11H2,2-3H3
BSAQKORZAHIRQH-UHFFFAOYSA-N
CSC1=C(OC(F)F)OC(=N1)C1=CC(F)=C(OCC2=C(C=CC=C2C=C)N2N=NN(C)C2=O)C=C1
C22H18F3N5O4S
null
null
1-[2-({4-[5-(difluoromethoxy)-4-(methylsulfanyl)-1,3-oxazol-2-yl]-2-fluorophenoxy}methyl)-3-ethenylphenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C29H24N4O2S/c1-18-14-16-23(17-15-18)33-20(3)24(28(35)31-22-12-8-5-9-13-22)25(32-33)26(34)27-19(2)30-29(36-27)21-10-6-4-7-11-21/h4-17H,1-3H3,(H,31,35)
BSARNIXMNPLGMN-UHFFFAOYSA-N
CC1=C(SC(=N1)C1=CC=CC=C1)C(=O)C1=NN(C(C)=C1C(=O)NC1=CC=CC=C1)C1=CC=C(C)C=C1
C29H24N4O2S
null
null
5-methyl-3-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-1-(4-methylphenyl)-N-phenyl-1H-pyrazole-4-carboxamide
null
null
null
InChI=1S/C25H24N6O6S/c1-36-20-8-5-7-19(18(20)14-26)31-23(29-22(30-31)25(33)37-2)24(32)28-16-12-10-15(11-13-16)17-6-3-4-9-21(17)38(27,34)35/h3-13H,14,26H2,1-2H3,(H,28,32)(H2,27,34,35)
BSARULJKFAHFTQ-UHFFFAOYSA-N
COC(=O)C1=NN(C(=N1)C(=O)NC1=CC=C(C=C1)C1=C(C=CC=C1)[S](N)(=O)=O)C1=C(CN)C(OC)=CC=C1
C25H24N6O6S
COC(=O)C1=NN(C(=N1)C(=O)NC1=CC=C(C=C1)C1=C(C=CC=C1)S(N)(=O)=O)C1=C(CN)C(OC)=CC=C1
null
methyl 1-[2-(aminomethyl)-3-methoxyphenyl]-5-({2'-sulfamoyl-[1,1'-biphenyl]-4-yl}carbamoyl)-1H-1,2,4-triazole-3-carboxylate
null
null
null
InChI=1S/C13H6ClF6NO/c14-7-3-5(1-2-9(7)21)22-12-8(15)4-6(13(18,19)20)10(16)11(12)17/h1-4H,21H2
BSASIYRUGJDHKX-UHFFFAOYSA-N
NC1=C(Cl)C=C(OC2=C(F)C(F)=C(C=C2F)C(F)(F)F)C=C1
C13H6ClF6NO
null
null
2-chloro-4-[2,3,6-trifluoro-4-(trifluoromethyl)phenoxy]aniline
null
null
null
InChI=1S/C21H35N2O6.F6P/c1-3-20(24)28-14-7-8-15-29-21(25)9-5-4-6-10-22-11-12-23(19-22)13-16-27-18-17-26-2;1-7(2,3,4,5)6/h3,11-12,19H,1,4-10,13-18H2,2H3;/q+1;-1
BSATZZMTZSHQMG-UHFFFAOYSA-N
[F-][P+5]([F-])([F-])([F-])([F-])[F-].COCCOCCN1C=C[N+](CCCCCC(=O)OCCCCOC(=O)C=C)=C1
C21H35F6N2O6P
null
null
1-[2-(2-methoxyethoxy)ethyl]-3-{6-oxo-6-[4-(prop-2-enoyloxy)butoxy]hexyl}-1H-imidazol-3-ium; [pentakis(λ²-fluoranidyl)-λ¹-phosphanepentaiumyl]-λ²-fluoranide
null
null
null
InChI=1S/C9H12N4O7/c10-7(17)4-8(13(18)19)12(2-11-4)9-6(16)5(15)3(14)1-20-9/h2-3,5-6,9,14-16H,1H2,(H2,10,17)/t3-,5+,6-,9-/m1/s1
BSAZWCILDCYMKA-FTWQFJAYSA-N
NC(=O)C1=C(N(C=N1)[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O)[N](=O)=O
C9H12N4O7
NC(=O)C1=C(N(C=N1)C1OCC(O)C(O)C1O)N(=O)=O
null
5-nitro-1-[(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]-1H-imidazole-4-carboxamide
null
null
null
InChI=1S/C26H41N5O3/c1-18(32)31-8-6-30(7-9-31)17-23(33)16-29-4-2-22(3-5-29)24-27-28-25(34-24)26-13-19-10-20(14-26)12-21(11-19)15-26/h19-23,33H,2-17H2,1H3
BSBACJNPZWVMSX-UHFFFAOYSA-N
CC(=O)N1CCN(CC(O)CN2CCC(CC2)C2=NN=C(O2)C23CC4CC(CC(C4)C2)C3)CC1
C26H41N5O3
null
null
1-[4-(3-{4-[5-(adamantan-1-yl)-1,3,4-oxadiazol-2-yl]piperidin-1-yl}-2-hydroxypropyl)piperazin-1-yl]ethan-1-one
null
null
null
InChI=1S/C15H7ClF6N2O4/c16-6-3-23-13(24-4-6)27-8-2-1-7(17)9-10(8)14(20,28-11(9)25)5-26-15(21,22)12(18)19/h1-4,12H,5H2
BSBACNCAKQPLFE-UHFFFAOYSA-N
FC(F)C(F)(F)OCC1(F)OC(=O)C2=C(F)C=CC(OC3=NC=C(Cl)C=N3)=C12
C15H7ClF6N2O4
null
null
4-[(5-chloropyrimidin-2-yl)oxy]-3,7-difluoro-3-[(1,1,2,2-tetrafluoroethoxy)methyl]-1,3-dihydro-2-benzofuran-1-one
null
null
null
InChI=1S/C14H16ClFN2S2/c1-8-12(9(2)19-4)14(18(3)17-8)20-13-10(15)6-5-7-11(13)16/h5-7,9H,1-4H3
BSBFYSDTDJFXCZ-UHFFFAOYSA-N
CSC(C)C1=C(SC2=C(Cl)C=CC=C2F)N(C)N=C1C
C14H16ClFN2S2
null
null
5-[(2-chloro-6-fluorophenyl)sulfanyl]-1,3-dimethyl-4-[1-(methylsulfanyl)ethyl]-1H-pyrazole
null
null
null
InChI=1S/C11H14N3O.ClH/c1-9(10-5-3-2-4-6-10)7-14-8-11(12)15-13-14;/h2-6,8-9H,7,12H2,1H3;1H/q+1;/p-1
BSBGLZCCLBVYOI-UHFFFAOYSA-M
CC(C[N+]1=NOC(=C1)N)C2=CC=CC=C2.[Cl-]
C11H14ClN3O
CC(C[N+]1=NOC(=C1)N)C2=CC=CC=C2.[Cl-]
3-(2-phenylpropyl)oxadiazol-3-ium-5-amine;chloride
5-amino-3-(2-phenylpropyl)-1,2,3-oxadiazol-3-ium chloride
null
null
null
InChI=1S/2C36H23N2.Pt/c2*1-3-12-25(13-4-1)38(26-14-5-2-6-15-26)27-21-22-30-34(24-27)36(33-20-11-23-37-35(30)33)31-18-9-7-16-28(31)29-17-8-10-19-32(29)36;/h2*1-21,23-24H;/q2*-1;+2
BSBGSXVYSIMILE-UHFFFAOYSA-N
C1=CC=C(C=C1)N(C2=CC=CC=C2)C3=CC4=C([C-]=C3)C5=C(C46C7=CC=CC=C7C8=CC=CC=C68)C=CC=N5.C1=CC=C(C=C1)N(C2=CC=CC=C2)C3=CC4=C([C-]=C3)C5=C(C46C7=CC=CC=C7C8=CC=CC=C68)C=CC=N5.[Pt+2]
C72H46N4Pt
C1=CC=C(C=C1)N(C2=CC=CC=C2)C3=CC4=C([C-]=C3)C5=C(C46C7=CC=CC=C7C8=CC=CC=C68)C=CC=N5.C1=CC=C(C=C1)N(C2=CC=CC=C2)C3=CC4=C([C-]=C3)C5=C(C46C7=CC=CC=C7C8=CC=CC=C68)C=CC=N5.[Pt+2]
bis(N,N-diphenylspiro[9H-indeno[1,2-b]pyridin-9-ide-5,9'-fluorene]-7-amine);platinum(2+)
null
{"alternativeParents":["CHEMONTID:0000020","CHEMONTID:0000284","CHEMONTID:0000089","CHEMONTID:0004144","CHEMONTID:0003997","CHEMONTID:0004139","CHEMONTID:0004150","CHEMONTID:0003609"],"directParent":"CHEMONTID:0002457","intermediateNodes":["CHEMONTID:0002452"],"kingdom":"CHEMONTID:0000000","subclass":"CHEMONTID:0002449...
null
null
InChI=1S/C27H23F2NO4.C14H15Cl2N3OS/c1-30-24(31)15-21(16-8-6-5-7-9-16)25(17-10-18(32-2)12-19(11-17)33-3)27(30)26-22(28)13-20(34-4)14-23(26)29;15-11-4-2-1-3-10(11)7-14(20,13(16)5-6-13)8-19-12(21)17-9-18-19/h5-15H,1-4H3;1-4,9,20H,5-8H2,(H,17,18,21)
ARNARHKBUOSNDL-UHFFFAOYSA-N
OC(CN1N=CNC1=S)(CC1=C(Cl)C=CC=C1)C1(Cl)CC1.COC1=CC(F)=C(C(F)=C1)C1=C(C2=CC(OC)=CC(OC)=C2)C(=CC(=O)N1C)C1=CC=CC=C1
C41H38Cl2F2N4O5S
null
null
1-[2-(1-chlorocyclopropyl)-3-(2-chlorophenyl)-2-hydroxypropyl]-4,5-dihydro-1H-1,2,4-triazole-5-thione; 6-(2,6-difluoro-4-methoxyphenyl)-5-(3,5-dimethoxyphenyl)-1-methyl-4-phenyl-1,2-dihydropyridin-2-one
null
null
null
InChI=1S/C23H15NO8.C14H15N3O3S.C4H9NO.Na.H2O.2Zn/c25-20(26)12-1-3-18-16(8-12)17-9-13(21(27)28)2-4-19(17)24(18)10-11-5-14(22(29)30)7-15(6-11)23(31)32;1-17(2)13-7-3-11(4-8-13)15-16-12-5-9-14(10-6-12)21(18,19)20;1-4(6)5(2)3;;;;/h1-9H,10H2,(H,25,26)(H,27,28)(H,29,30)(H,31,32);3-10H,1-2H3,(H,18,19,20);1-3H3;;1H2;;/q;;;;;2*+...
ARNBISFLJROTGC-UHFFFAOYSA-J
[Na].CN(C)C1=CC=C(C=C1)N=NC1=CC=C(C=C1)[S](O)(=O)=O.CN(C)C(C)=[O][Zn++][O]=C([O-][Zn++][OH2])C1=CC=C2N(CC3=CC(=CC(=C3)C([O-])=O)C([O-])=O)C3=CC=C(C=C3C2=C1)C([O-])=O |c:5,7,14,16,42,44,55,57,61,t:3,12,34,36,40,53,(10.26,,;2.56,5.75,;3.33,4.41,;2.56,3.08,;4.87,4.41,;5.64,5.75,;7.18,5.75,;7.95,4.41,;7.18,3.08,;5.64,3.08,...
C41H37N5NaO13SZn2
null
null
4-{2-[4-(dimethylamino)phenyl]diazen-1-yl}benzene-1-sulfonic acid O-({6-carboxylato-9-[(3,5-dicarboxylatophenyl)methyl]-9H-carbazol-3-yl}[({[1-(dimethylamino)ethylidene]oxo}zinciobis(ylium))oxo]methyl)-1-hydroxyzincbis(ylium)olate sodium
null
null
null
InChI=1S/C20H14BrClN6O/c1-12-9-26-28(11-12)19-15(21)8-13(10-25-19)14-4-2-3-5-16(14)27-20(29)17-18(22)24-7-6-23-17/h2-11H,1H3,(H,27,29)
ARNIKOUCEDZCMN-UHFFFAOYSA-N
CC1=CN(N=C1)C1=NC=C(C=C1Br)C1=C(NC(=O)C2=NC=CN=C2Cl)C=CC=C1
C20H14BrClN6O
null
null
N-{2-[5-bromo-6-(4-methyl-1H-pyrazol-1-yl)pyridin-3-yl]phenyl}-3-chloropyrazine-2-carboxamide
null
null
null
InChI=1S/C22H23NO4S/c1-4-26-22-7-5-14(27-22)16-18(22)20(25)17(19(16)24)21-12(3)10-15(28-21)13-9-11(2)6-8-23-13/h6,8-10,14,16,18,25H,4-5,7H2,1-3H3
ARNPUALTMWCNOM-UHFFFAOYSA-N
CCOC12CCC(O1)C1C2C(O)=C(C1=O)C1=C(C)C=C(S1)C1=CC(C)=CC=N1
C22H23NO4S
null
null
7-ethoxy-5-hydroxy-4-[3-methyl-5-(4-methylpyridin-2-yl)thiophen-2-yl]-10-oxatricyclo[5.2.1.0²,⁶]dec-4-en-3-one
null
null
null
InChI=1S/C23H27N3O4/c1-5-6-16-25(22(28)18-12-14-19(15-13-18)26(29)30)20(17-10-8-7-9-11-17)21(27)24-23(2,3)4/h5,7-15,20H,1,6,16H2,2-4H3,(H,24,27)
ARNRAHUVFPBXPG-UHFFFAOYSA-N
CC(C)(C)NC(=O)C(N(CCC=C)C(=O)C1=CC=C(C=C1)[N](=O)=O)C1=CC=CC=C1
C23H27N3O4
null
null
2-[N-(but-3-en-1-yl)-1-(4-nitrophenyl)formamido]-N-tert-butyl-2-phenylacetamide
null
null
null
InChI=1S/C25H34N2O4S/c1-7-10-18-12-13-20-16(4)14-19(11-8-2)22(21(20)15-18)23-24(31-32(6,29)30)17(5)26-27(9-3)25(23)28/h12-13,15-16H,7-11,14H2,1-6H3
ARNSZVCSBUTGJA-UHFFFAOYSA-N
CCCC1=CC=C2C(C)CC(CCC)=C(C2=C1)C1=C(O[S](C)(=O)=O)C(C)=NN(CC)C1=O
C25H34N2O4S
null
null
1-ethyl-3-methyl-5-(4-methyl-2,7-dipropyl-3,4-dihydronaphthalen-1-yl)-6-oxo-1,6-dihydropyridazin-4-yl methanesulfonate
null
null
null
InChI=1S/C15H9ClN4O3/c16-12-5-1-11(2-6-12)15(21)19-17-9-14(18-19)10-3-7-13(8-4-10)20(22)23/h1-9H
ARNVBLRNQAROPT-UHFFFAOYSA-N
ClC1=CC=C(C=C1)C(=O)N1N=CC(=N1)C1=CC=C(C=C1)[N](=O)=O
C15H9ClN4O3
ClC1=CC=C(C=C1)C(=O)N1N=CC(=N1)C1=CC=C(C=C1)N(=O)=O
null
2-(4-chlorobenzoyl)-4-(4-nitrophenyl)-2H-1,2,3-triazole
null
null
null
InChI=1S/C20H24N2O5S.ClH/c1-22(13-19-11-15-5-3-4-6-20(15)27-19)12-17(23)14-26-18-9-7-16(8-10-18)21-28(2,24)25;/h3-11,17,21,23H,12-14H2,1-2H3;1H
ARNVFRRQENSEOB-UHFFFAOYSA-N
Cl.CN(CC(O)COC1=CC=C(N[S](C)(=O)=O)C=C1)CC1=CC2=CC=CC=C2O1
C20H25ClN2O5S
null
null
N-[4-(3-{[(1-benzofuran-2-yl)methyl](methyl)amino}-2-hydroxypropoxy)phenyl]methanesulfonamide hydrochloride
null
null
null
InChI=1S/C11H21N5O7/c1-4(8(19)15-16-9(20)6(12)3-17)13-11(23)14-7(5(2)18)10(21)22/h4-7,17-18H,3,12H2,1-2H3,(H,15,19)(H,16,20)(H,21,22)(H2,13,14,23)/t4-,5+,6-,7-/m0/s1
ARNYRZWHIYWXQY-VZFHVOOUSA-N
C[C@@H](O)[C@H](NC(=O)N[C@@H](C)C(=O)NNC(=O)[C@@H](N)CO)C(O)=O
C11H21N5O7
null
null
(2S,3R)-2-({[(1S)-1-{N'-[(2S)-2-amino-3-hydroxypropanoyl]hydrazinecarbonyl}ethyl]carbamoyl}amino)-3-hydroxybutanoic acid
null
null
null
InChI=1S/C19H18ClFN2O3/c1-25-7-8-26-19(24)10-16(15-5-6-23-12-18(15)20)17(11-22)13-3-2-4-14(21)9-13/h2-6,9,12,16-17H,7-8,10H2,1H3/t16-,17+/m1/s1
ARNZGLGCBAPNPW-LQKAMQBPSA-N
COCCOC(=O)C[C@@H]([C@@H](C#N)C1=CC(F)=CC=C1)C1=CC=NC=C1Cl
C19H18ClFN2O3
null
null
2-methoxyethyl (3S,4R)-3-(3-chloropyridin-4-yl)-4-cyano-4-(3-fluorophenyl)butanoate
null
null
null
InChI=1S/C19H24N6O4S/c1-3-20-18(28)15-13(26)14(27)19(29-15)25-9-23-12-16(21-8-22-17(12)25)24-10(2)7-11-5-4-6-30-11/h4-6,8-10,13-15,19,26-27H,3,7H2,1-2H3,(H,20,28)(H,21,22,24)/t10-,13+,14-,15+,19-/m1/s1
AROFDNUESGQQRX-NQFCYCSRSA-N
CCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=NC2=C(N[C@H](C)CC3=CC=CS3)N=CN=C12
C19H24N6O4S
CCNC(=O)C1OC(C(O)C1O)N1C=NC2=C(NC(C)CC3=CC=CS3)N=CN=C12
null
(2S,3S,4R,5R)-N-ethyl-3,4-dihydroxy-5-(6-{[(2R)-1-(thiophen-2-yl)propan-2-yl]amino}-9H-purin-9-yl)oxolane-2-carboxamide
null
null
null
InChI=1S/2C40H33N2.C12H12BN8.Ir/c2*1-27-33(30-19-11-6-12-20-30)23-34-31-21-13-14-22-32(31)38-41-26-35-40(24-28-15-7-4-8-16-28,25-29-17-9-5-10-18-29)39(2,3)36(27)37(34)42(35)38;1-5-14-18(9-1)13(19-10-2-6-15-19,20-11-3-7-16-20)21-12-4-8-17-21;/h2*4-21,23,26H,24-25H2,1-3H3;1-12H;/q3*-1;+3/i2*1D3;;
AROFNCKPMIGXGX-NAXAOJHISA-N
C12=C3C4=CC(C5=CC=CC=C5)=C(C5=C4N4C(C(C5(C)C)(CC5=CC=CC=C5)CC5=CC=CC=C5)=C[N]([Ir+3]567([C-]1=CC=C3)[C-]1=CC=CC3=C1C1=[N]5C=C5C(C(C8=C(C3=CC(C3=CC=CC=C3)=C8C([2H])([2H])[2H])N15)(C)C)(CC1=CC=CC=C1)CC1=CC=CC=C1)=C24)C([2H])([2H])[2H].[N]61=CC=C[N-]1[B+3]([N-]1C=CC=N1)([N-]1C=CC=N1)[N-]1[N]7=CC=C1
C92H78BIrN12
null
null
null
null
null
null
InChI=1S/C21H25N3O3/c1-14-5-3-4-9-24(14)10-8-22-20(25)19-13-16-11-15-12-17(26-2)6-7-18(15)23-21(16)27-19/h6-7,11-14H,3-5,8-10H2,1-2H3,(H,22,25)
AROGZXRBIJVPAU-UHFFFAOYSA-N
CC1CCCCN1CCNC(=O)C2=CC3=C(O2)N=C4C=CC(=CC4=C3)OC
C21H25N3O3
CC1CCCCN1CCNC(=O)C2=CC3=C(O2)N=C4C=CC(=CC4=C3)OC
6-methoxy-N-[2-(2-methylpiperidin-1-yl)ethyl]furo[2,3-b]quinoline-2-carboxamide
6-methoxy-N-[2-(2-methylpiperidin-1-yl)ethyl]furo[2,3-b]quinoline-2-carboxamide
{"alternativeParents":["CHEMONTID:0004407","CHEMONTID:0004817","CHEMONTID:0000138","CHEMONTID:0004758","CHEMONTID:0000128","CHEMONTID:0000089","CHEMONTID:0000195","CHEMONTID:0004144","CHEMONTID:0002239","CHEMONTID:0001663","CHEMONTID:0000347","CHEMONTID:0004140","CHEMONTID:0004139","CHEMONTID:0003940","CHEMONTID:000415...
null
null
InChI=1S/C20H16F3N5O6S2/c1-3-34-18(30)12-8-24-19-26-15(17(27(19)10-12)36(32,33)4-2)28-16(29)14-6-5-13(7-11(14)9-25-28)35(31)20(21,22)23/h5-10H,3-4H2,1-2H3
ARONOSWMIADKJP-UHFFFAOYSA-N
CCOC(=O)C1=CN2C(=NC(N3N=CC4=CC(=CC=C4C3=O)[S](=O)C(F)(F)F)=C2[S](=O)(=O)CC)N=C1
C20H16F3N5O6S2
null
null
ethyl 3-(ethanesulfonyl)-2-(1-oxo-6-trifluoromethanesulfinyl-1,2-dihydrophthalazin-2-yl)imidazo[1,2-a]pyrimidine-6-carboxylate
null
null
null
InChI=1S/C30H32F2N2O3/c1-34-16-19(17-34)15-24-23(18-36-2)26(20-7-4-3-5-8-20)30(22-12-10-21(11-13-22)28(31)32)29(24,35)27-25(37-30)9-6-14-33-27/h3-14,19,23-24,26,28,35H,15-18H2,1-2H3/t23-,24-,26+,29+,30-/m0/s1
AROOSGWPTRKAFL-RUZLRQJISA-N
COC[C@H]1[C@H](CC2CN(C)C2)[C@@]2(O)C3=NC=CC=C3O[C@]2([C@@H]1C1=CC=CC=C1)C1=CC=C(C=C1)C(F)F
C30H32F2N2O3
null
null
(2R,3S,4S,5S,6R)-6-[4-(difluoromethyl)phenyl]-4-(methoxymethyl)-3-[(1-methylazetidin-3-yl)methyl]-5-phenyl-7-oxa-12-azatricyclo[6.4.0.0²,⁶]dodeca-1(12),8,10-trien-2-ol
null
null
null
InChI=1S/C18H21NO2/c1-20-16-9-7-15(8-10-16)19-18-13-21-12-11-17(18)14-5-3-2-4-6-14/h2-10,17-19H,11-13H2,1H3/t17-,18-/m1/s1
ARORCUVNNXWDRS-YTXKPMTASA-N
COC1=CC=C(N[C@@H]2COCC[C@@H]2C2=CC=CC=C2)C=C1
C18H21NO2
COC1=CC=C(NC2COCCC2C2=CC=CC=C2)C=C1
null
(3S,4R)-N-(4-methoxyphenyl)-4-phenyloxan-3-amine
null
null
null
InChI=1S/C17H16N2O2/c1-20-16-9-8-13-10-14(12-6-4-3-5-7-12)17(21-2)19-15(13)11-18-16/h3-10H,11H2,1-2H3
AROUMNNFNBVWLR-UHFFFAOYSA-N
COC1=NCC2=NC(=C(C=C2C=C1)C3=CC=CC=C3)OC
C17H16N2O2
COC1=NCC2=NC(=C(C=C2C=C1)C3=CC=CC=C3)OC
2,7-dimethoxy-3-phenyl-9H-pyrido[2,3-c]azepine
2,7-dimethoxy-3-phenyl-9H-pyrido[2,3-c]azepine
null
null
null
InChI=1S/C27H32N6O2/c1-4-22-15-25(26(34)18-32-11-9-23(10-12-32)31(3)27(35)17-29-2)33(30-22)24-14-20-8-6-5-7-19(20)13-21(24)16-28/h5-8,13-15,23,29H,4,9-12,17-18H2,1-3H3
AROURKJPDHRYFJ-UHFFFAOYSA-N
CCC1=NN(C(=C1)C(=O)CN1CCC(CC1)N(C)C(=O)CNC)C1=CC2=C(C=CC=C2)C=C1C#N
C27H32N6O2
null
null
N-(1-{2-[1-(3-cyanonaphthalen-2-yl)-3-ethyl-1H-pyrazol-5-yl]-2-oxoethyl}piperidin-4-yl)-N-methyl-2-(methylamino)acetamide
null
null
null
InChI=1S/C22H15ClN2O/c23-18-10-5-4-9-16(18)22-14-25-12-6-11-19(25)21(22)26-20(17(22)13-24)15-7-2-1-3-8-15/h1-12,21H,14H2/t21-,22+/m0/s1
AROXDIMPAKYYRN-MMYMAHBISA-N
[H][C@@]12OC(=C(C#N)[C@@]1(CN1C=CC=C21)C1=C(Cl)C=CC=C1)C1=CC=CC=C1
C22H15ClN2O
[H]C12OC(=C(C#N)C1(CN1C=CC=C21)C1=C(Cl)C=CC=C1)C1=CC=CC=C1
null
(3aS,8bR)-3a-(2-chlorophenyl)-2-phenyl-3aH,4H,8bH-furo[2,3-a]pyrrolizine-3-carbonitrile
null
null
null
InChI=1S/C18H21ClN2O3S/c1-11(2)14-9-25-10-17(14)24-13-5-6-15(19)12(7-13)8-16(21-23-4)18(22)20-3/h5-7,9-11H,8H2,1-4H3,(H,20,22)/b21-16+
AROYWUCFWXYSSY-LTGZKZEYSA-N
CNC(=O)C(\CC1=C(Cl)C=CC(OC2=CSC=C2C(C)C)=C1)=N\OC
C18H21ClN2O3S
null
null
(2E)-3-(2-chloro-5-{[4-(propan-2-yl)thiophen-3-yl]oxy}phenyl)-2-(methoxyimino)-N-methylpropanamide
null
null
null
InChI=1S/C35H53N9O16/c1-16(38-30(54)20(36)9-10-26(49)50)27(51)37-17(2)29(53)41-23(13-46)33(57)43-22(12-45)32(56)39-18(3)28(52)40-21(11-19-7-5-4-6-8-19)31(55)42-24(14-47)34(58)44-25(15-48)35(59)60/h4-8,16-18,20-25,45-48H,9-15,36H2,1-3H3,(H,37,51)(H,38,54)(H,39,56)(H,40,52)(H,41,53)(H,42,55)(H,43,57)(H,44,58)(H,49,50)(H,...
AROZPFMPTNDHBF-AYFZZQIUSA-N
C[C@H](NC(=O)[C@H](C)NC(=O)[C@@H](N)CCC(O)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(O)=O
C35H53N9O16
null
null
(4S)-4-amino-4-{[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-1-carboxy-2-hydroxyethyl]carbamoyl}-2-hydroxyethyl]carbamoyl}-2-phenylethyl]carbamoyl}ethyl]carbamoyl}-2-hydroxyethyl]carbamoyl}-2-hydroxyethyl]carbamoyl}ethyl]carbamoyl}ethyl]carbamoyl}butanoic acid
null
null
null
InChI=1S/C16H10F2N2O4/c17-10-2-4-13-11(6-10)14(21)19-16(24)20(13)7-9-5-8(15(22)23)1-3-12(9)18/h1-6H,7H2,(H,22,23)(H,19,21,24)
ARPBKBLASCFFNU-UHFFFAOYSA-N
C1=CC(=C(C=C1C(=O)O)CN2C3=C(C=C(C=C3)F)C(=O)NC2=O)F
C16H10F2N2O4
C1=CC(=C(C=C1C(=O)O)CN2C3=C(C=C(C=C3)F)C(=O)NC2=O)F
4-fluoro-3-[(6-fluoro-2,4-dioxoquinazolin-1-yl)methyl]benzoic acid
4-fluoro-3-[(6-fluoro-2,4-dioxo-1,2,3,4-tetrahydroquinazolin-1-yl)methyl]benzoic acid
null
{"ep":1,"jp":1,"us":3,"wo":1}
null
InChI=1S/C16H16BrFN2O4/c1-9(22-2)5-16(21)8-23-12-3-11(18)4-13(14(12)16)24-15-19-6-10(17)7-20-15/h3-4,6-7,9,21H,5,8H2,1-2H3
ARPBRVPBBLHVIA-UHFFFAOYSA-N
COC(C)CC1(O)COC2=CC(F)=CC(OC3=NC=C(Br)C=N3)=C12
C16H16BrFN2O4
null
null
4-[(5-bromopyrimidin-2-yl)oxy]-6-fluoro-3-(2-methoxypropyl)-2,3-dihydro-1-benzofuran-3-ol
null
null
null
InChI=1S/2C27H29NO11.Zn/c2*1-10-22(31)13(28)6-17(38-10)39-15-8-27(36,16(30)9-29)7-12-19(15)26(35)21-20(24(12)33)23(32)11-4-3-5-14(37-2)18(11)25(21)34;/h2*3-5,10,13,15,17,22,29,31,33,35-36H,6-9,28H2,1-2H3;/q;;+2/p-2/t2*10-,13-,15-,17-,22+,27-;/m00./s1
ARPCHVQJCSYCJW-ZRDYRDMTSA-L
COC1=C2C(=O)C3=C4C([O-][Zn++]5([O-]C6=C7C[C@](O)(C[C@H](O[C@H]8C[C@H](N)[C@H](O)[C@H](C)O8)C7=C(O)C7=C6C(=[O]5)C5=CC=CC(OC)=C5C7=O)C(=O)CO)[O]=C4C2=CC=C1)=C1C[C@](O)(C[C@H](O[C@H]2C[C@H](N)[C@H](O)[C@H](C)O2)C1=C3O)C(=O)CO
C54H56N2O22Zn
null
null
(4S,4'S,6S,6'S)-4,4'-bis({[(2R,4S,5S,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy})-2,2',6,6'-tetrahydroxy-6,6'-bis(2-hydroxyacetyl)-18,18'-dimethoxy-20,20'-dioxo-10λ³,10'λ³-dioxa-12λ³,12'λ³-dioxa-11-zinca-11,11'-spirobi[pentacyclo[11.7.1.0³,⁸.0⁹,²¹.0¹⁴,¹⁹]henicosane]-1(21),1'(21'),2,2',8,8',12,12',14,14',16,16',18,18'-...
null
null
null
InChI=1S/C29H37FN6O3S/c1-40(38,39)36-13-10-28(33-29(37)32-26-8-3-9-27(17-26)35-14-11-31-21-35)24(20-36)19-34-12-4-6-23(18-34)15-22-5-2-7-25(30)16-22/h2-3,5,7-9,11,14,16-17,21,23-24,28H,4,6,10,12-13,15,18-20H2,1H3,(H2,32,33,37)
ARPCODRQTSWQAR-UHFFFAOYSA-N
C[S](=O)(=O)N1CCC(NC(=O)NC2=CC(=CC=C2)N2C=CN=C2)C(CN2CCCC(CC3=CC(F)=CC=C3)C2)C1
C29H37FN6O3S
null
null
3-[3-({3-[(3-fluorophenyl)methyl]piperidin-1-yl}methyl)-1-methanesulfonylpiperidin-4-yl]-1-[3-(1H-imidazol-1-yl)phenyl]urea
null
null
null
InChI=1S/C13H15FN2S/c1-8-7-9(5-6-15-8)13-16-12-10(14)3-2-4-11(12)17-13/h2-4,8-9,15H,5-7H2,1H3/t8-,9-/m1/s1
ARPFZLYOGYIADB-MDWBIBFBSA-N
C[C@@H]1C[C@@H](CCN1)C1=NC2=C(F)C=CC=C2S1
C13H15FN2S
CC1CC(CCN1)C1=NC2=C(F)C=CC=C2S1
4-fluoro-2-[(2R,4R)-2-methylpiperidin-4-yl]-1,3-benzothiazole
4-fluoro-2-[(2R,4R)-2-methylpiperidin-4-yl]-1,3-benzothiazole
{"alternativeParents":["CHEMONTID:0003899","CHEMONTID:0000195","CHEMONTID:0002448","CHEMONTID:0001031","CHEMONTID:0000095","CHEMONTID:0004144","CHEMONTID:0002228","CHEMONTID:0004139","CHEMONTID:0004557","CHEMONTID:0001517","CHEMONTID:0004150"],"directParent":"CHEMONTID:0000311","intermediateNodes":[],"kingdom":"CHEMONT...
{"ep":1,"us":3}
null
InChI=1S/C24H27F2NS2/c1-16-7-12-23(21(26)15-16)28-14-13-24(27-20-10-8-19(25)9-11-20)29-22-6-4-5-17(2)18(22)3/h7-15,17-18,22H,4-6H2,1-3H3/b14-13+,27-24?
ARPIDLMPNPGTKK-FZVZAPPZSA-N
CC1CCCC(SC(\C=C\SC2=C(F)C=C(C)C=C2)=NC2=CC=C(F)C=C2)C1C
C24H27F2NS2
null
null
(2E)-1-[(2,3-dimethylcyclohexyl)sulfanyl]-3-[(2-fluoro-4-methylphenyl)sulfanyl]-N-(4-fluorophenyl)prop-2-en-1-imine
null
null
null
InChI=1S/C53H37NO2/c1-53(2)47-19-11-10-16-43(47)46-33-40(29-30-48(46)53)54(38-12-4-3-5-13-38)39-27-24-35(25-28-39)34-20-22-36(23-21-34)37-26-31-49-50(32-37)56-52-45-18-9-7-15-42(45)41-14-6-8-17-44(41)51(52)55-49/h3-33H,1-2H3
ARPLKJBSGVYTON-UHFFFAOYSA-N
CC1(C)C2=CC=CC=C2C2=CC(=CC=C12)N(C1=CC=CC=C1)C1=CC=C(C=C1)C1=CC=C(C=C1)C1=CC=C2OC3=C4C=CC=CC4=C4C=CC=CC4=C3OC2=C1
C53H37NO2
null
null
N-(4'-{15,22-dioxapentacyclo[12.8.0.0²,⁷.0⁸,¹³.0¹⁶,²¹]docosa-1,3,5,7,9,11,13,16,18,20-decaen-18-yl}-[1,1'-biphenyl]-4-yl)-9,9-dimethyl-N-phenyl-9H-fluoren-3-amine
null
null
null
InChI=1S/C18H20N2O3/c21-15-6-5-10-11(17(22)23)9-14-18(7-8-19-14)12-3-1-2-4-13(12)20(15)16(10)18/h1-4,10-11,14,16,19H,5-9H2,(H,22,23)
ARPMBNJHVRCCHC-UHFFFAOYSA-N
OC(=O)C1CC2NCCC22C3C1CCC(=O)N3C1=CC=CC=C21
C18H20N2O3
null
null
9-oxo-8,16-diazapentacyclo[10.6.1.0¹,¹⁵.0²,⁷.0⁸,¹⁹]nonadeca-2,4,6-triene-13-carboxylic acid
null
null
null
InChI=1S/C21H23NO2S/c23-21-17-7-2-3-8-19(17)25-20-10-9-16(15-18(20)21)24-14-6-13-22-11-4-1-5-12-22/h2-3,7-10,15H,1,4-6,11-14H2
ARPMDUXTUPUXLO-UHFFFAOYSA-N
C1CCN(CC1)CCCOC2=CC3=C(C=C2)SC4=CC=CC=C4C3=O
C21H23NO2S
C1CCN(CC1)CCCOC2=CC3=C(C=C2)SC4=CC=CC=C4C3=O
2-(3-piperidin-1-ylpropoxy)thioxanthen-9-one
2-[3-(piperidin-1-yl)propoxy]-9H-thioxanthen-9-one
{"intermediateNodes":[],"alternativeParents":["CHEMONTID:0003413","CHEMONTID:0002341","CHEMONTID:0000128","CHEMONTID:0000195","CHEMONTID:0004144","CHEMONTID:0002239","CHEMONTID:0004139","CHEMONTID:0003940","CHEMONTID:0004150"],"substituents":["Thiochromene","1-benzothiopyran","Benzothiopyran","Phenol ether","Alkyl aryl...
{"wo":1,"ep":1,"us":2}
null
InChI=1S/C15H12O6/c1-2-18-14(17)8-20-15-9-3-4-13(16)21-12(9)7-11-10(15)5-6-19-11/h3-7H,2,8H2,1H3
ARPMOOKBQYOPKY-UHFFFAOYSA-N
CCOC(=O)COC1=C2C=CC(=O)OC2=CC3=C1C=CO3
C15H12O6
CCOC(=O)COC1=C2C=CC(=O)OC2=CC3=C1C=CO3
ethyl 2-(7-oxofuro[3,2-g]chromen-4-yl)oxyacetate
ethyl 2-({7-oxo-7H-furo[3,2-g]chromen-4-yl}oxy)acetate
null
null
null
InChI=1S/C20H21F3N4O/c1-5-14-11-24-9-8-16(14)18-25-19(27(4)26-18)15-7-6-12(2)17(10-15)28-13(3)20(21,22)23/h6-11,13H,5H2,1-4H3
ARPOKBPBNYGBLU-UHFFFAOYSA-N
CCC1=CN=CC=C1C1=NN(C)C(=N1)C1=CC(OC(C)C(F)(F)F)=C(C)C=C1
C20H21F3N4O
null
null
3-ethyl-4-(1-methyl-5-{4-methyl-3-[(1,1,1-trifluoropropan-2-yl)oxy]phenyl}-1H-1,2,4-triazol-3-yl)pyridine
null
null
null
InChI=1S/C19H25FN4O3/c1-12(10-19(3)17(26)21-18(27)22-19)16(25)23-8-9-24(13(2)11-23)15-6-4-14(20)5-7-15/h4-7,12-13H,8-11H2,1-3H3,(H2,21,22,26,27)/t12-,13-,19+/m0/s1
ARPRFSJKVNIHRO-WTOJCKNJSA-N
C[C@@H](C[C@@]1(C)NC(=O)NC1=O)C(=O)N1CCN([C@@H](C)C1)C1=CC=C(F)C=C1
C19H25FN4O3
null
null
(5R)-5-[(2S)-3-[(3S)-4-(4-fluorophenyl)-3-methylpiperazin-1-yl]-2-methyl-3-oxopropyl]-5-methylimidazolidine-2,4-dione
null
null
null
InChI=1S/C27H32O4/c1-4-18-12-21(20-8-6-17(3)7-9-20)13-19(5-2)25(18)26-24(28)15-22(27(26)29)14-23-10-11-30-16-31-23/h6-9,12-13,22-23,28H,4-5,10-11,14-16H2,1-3H3
ARPTXVNUTQXQFL-UHFFFAOYSA-N
CCC1=CC(=CC(CC)=C1C1=C(O)CC(CC2CCOCO2)C1=O)C1=CC=C(C)C=C1
C27H32O4
null
null
2-{3,5-diethyl-4'-methyl-[1,1'-biphenyl]-4-yl}-5-[(1,3-dioxan-4-yl)methyl]-3-hydroxycyclopent-2-en-1-one
null
null
null
InChI=1S/C20H18BrF6NO3S/c1-11(2)32(29,30)16-10-28-9-14(22)17(16)18(6-3-7-18)12-4-5-15(13(21)8-12)31-20(26,27)19(23,24)25/h4-5,8-11H,3,6-7H2,1-2H3
ARPUXQDQJBILCV-UHFFFAOYSA-N
CC(C)[S](=O)(=O)C1=CN=CC(F)=C1C1(CCC1)C1=CC(Br)=C(OC(F)(F)C(F)(F)F)C=C1
C20H18BrF6NO3S
null
null
4-{1-[3-bromo-4-(1,1,2,2,2-pentafluoroethoxy)phenyl]cyclobutyl}-3-fluoro-5-(propane-2-sulfonyl)pyridine
null
null
null
InChI=1S/C44H80N2O2/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-33-37-46(38-34-30-28-26-24-22-20-18-16-14-12-10-8-6-2)44(48)43(40(3)4)45-39-41-35-31-32-36-42(41)47/h31-32,35-36,39-40,43,47H,5-30,33-34,37-38H2,1-4H3/t43-/m0/s1
ARQIFYWDXULXSE-QLKFWGTOSA-N
CCCCCCCCCCCCCCCCN(CCCCCCCCCCCCCCCC)C(=O)[C@@H](N=CC1=C(O)C=CC=C1)C(C)C
C44H80N2O2
null
null
(2S)-N,N-dihexadecyl-2-{[(2-hydroxyphenyl)methylidene]amino}-3-methylbutanamide
null
null
null
InChI=1S/C28H25NO3/c1-20-6-8-21(9-7-20)25-18-23-4-2-3-5-26(23)31-28(25)13-12-22-10-11-24(19-27(22)32-28)29-14-16-30-17-15-29/h2-13,18-19H,14-17H2,1H3
ARQKGJZHIGZLHD-UHFFFAOYSA-N
CC1=CC=C(C=C1)C1=CC2=CC=CC=C2OC11OC2=CC(=CC=C2C=C1)N1CCOCC1
C28H25NO3
null
null
4-[3'-(4-methylphenyl)-2,2'-spirobi[chromen]-7-yl]morpholine
null
null
null
InChI=1S/C21H20Cl2N2O/c1-14(2)21-24-19(15-6-3-8-17(22)12-15)20(25(21)10-5-11-26)16-7-4-9-18(23)13-16/h3-10,12-14,26H,11H2,1-2H3/b10-5+
ARQKVAMXSALJKT-BJMVGYQFSA-N
CC(C)C1=NC(=C(N1\C=C\CO)C1=CC(Cl)=CC=C1)C1=CC(Cl)=CC=C1
C21H20Cl2N2O
CC(C)C1=NC(=C(N1C=CCO)C1=CC(Cl)=CC=C1)C1=CC(Cl)=CC=C1
null
(2E)-3-[4,5-bis(3-chlorophenyl)-2-(propan-2-yl)-1H-imidazol-1-yl]prop-2-en-1-ol
null
null
null
InChI=1S/C15H22O6/c1-6-18-14-8(2)10(9(3)20-14)12(16)21-11-13(17)19-7-15(11,4)5/h8,11,14H,6-7H2,1-5H3/t8-,11-,14+/m0/s1
ARQOAPYHIXFVRA-YLGCSUCGSA-N
CCO[C@@H]1OC(C)=C([C@@H]1C)C(=O)O[C@H]1C(=O)OCC1(C)C
C15H22O6
CCOC1OC(C)=C(C1C)C(=O)OC1C(=O)OCC1(C)C
[(3R)-4,4-dimethyl-2-oxooxolan-3-yl] (2R,3S)-2-ethoxy-3,5-dimethyl-2,3-dihydrofuran-4-carboxylate
(3R)-4,4-dimethyl-2-oxooxolan-3-yl (4S,5R)-5-ethoxy-2,4-dimethyl-4,5-dihydrofuran-3-carboxylate
{"alternativeParents":["CHEMONTID:0000346","CHEMONTID:0003891","CHEMONTID:0001967","CHEMONTID:0003626","CHEMONTID:0001983","CHEMONTID:0004140","CHEMONTID:0001656","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0001831"],"directParent":"CHEMONTID:0001245","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecul...
null
null
InChI=1S/C18H18OS/c19-15-6-1-2-7-17(15)20-16-11-9-13-5-3-4-12-8-10-14(16)18(12)13/h3-5,9,11,17H,1-2,6-8,10H2
ARQTUWCWVCBFBS-UHFFFAOYSA-N
O=C1CCCCC1SC1=CC=C2C=CC=C3CCC1=C23
C18H18OS
null
null
2-(1,2-dihydroacenaphthylen-3-ylsulfanyl)cyclohexan-1-one
null
null
null
InChI=1S/C21H15F5N4O3S/c1-11-18(34(32)9-8-33-11)20(31)29-14-5-3-2-4-12(14)13-10-27-19(17(23)16(13)22)30-15(6-7-28-30)21(24,25)26/h2-7,10H,8-9H2,1H3,(H,29,31)
ARQTZOOKRXEYPF-UHFFFAOYSA-N
CC1=C(C(=O)NC2=C(C=CC=C2)C2=CN=C(N3N=CC=C3C(F)(F)F)C(F)=C2F)[S](=O)CCO1
C21H15F5N4O3S
null
null
N-(2-{4,5-difluoro-6-[5-(trifluoromethyl)-1H-pyrazol-1-yl]pyridin-3-yl}phenyl)-2-methyl-4-oxo-5,6-dihydro-1,4λ⁴-oxathiine-3-carboxamide
null
null
null
InChI=1S/C17H23N2O4P/c1-17(2,3)19-16(13-9-7-6-8-10-13)14(11-18-19)15(20)12-24(21,22-4)23-5/h6-11H,12H2,1-5H3
ARQURKRMKFUDHC-UHFFFAOYSA-N
CC(C)(C)N1C(=C(C=N1)C(=O)CP(=O)(OC)OC)C2=CC=CC=C2
C17H23N2O4P
CC(C)(C)N1C(=C(C=N1)C(=O)CP(=O)(OC)OC)C2=CC=CC=C2
1-(1-tert-butyl-5-phenylpyrazol-4-yl)-2-dimethoxyphosphorylethanone
dimethyl [2-(1-tert-butyl-5-phenyl-1H-pyrazol-4-yl)-2-oxoethyl]phosphonate
{"alternativeParents":["CHEMONTID:0003671","CHEMONTID:0004482","CHEMONTID:0001169","CHEMONTID:0002279","CHEMONTID:0003890","CHEMONTID:0004144","CHEMONTID:0004139","CHEMONTID:0000400","CHEMONTID:0000278","CHEMONTID:0003940","CHEMONTID:0004150"],"directParent":"CHEMONTID:0002019","intermediateNodes":[],"kingdom":"CHEMONT...
{"ca":1,"ep":2,"in":1,"jp":2,"us":2,"wo":2}
null
InChI=1S/C16H12Cl2F3N3O3/c1-7(2)24-15(27)10(11(17)13(18)23-24)14(26)22-9-6-4-3-5-8(9)12(25)16(19,20)21/h3-7H,1-2H3,(H,22,26)
ARRAOHMFQWYMCP-UHFFFAOYSA-N
CC(C)N1N=C(Cl)C(Cl)=C(C(=O)NC2=C(C=CC=C2)C(=O)C(F)(F)F)C1=O
C16H12Cl2F3N3O3
null
null
5,6-dichloro-3-oxo-2-(propan-2-yl)-N-[2-(2,2,2-trifluoroacetyl)phenyl]-2,3-dihydropyridazine-4-carboxamide
null
null
null
InChI=1S/C21H17ClF2N4O6/c1-32-4-5-33-19(29)8-15(12-2-3-17(22)13(6-12)9-25)16(10-26)14-7-18(28(30)31)20(27-11-14)34-21(23)24/h2-3,6-7,11,15-16,21H,4-5,8H2,1H3/t15-,16+/m1/s1
ARRCGEJBZVLZPJ-REIYMHPCSA-N
COCCOC(=O)C[C@@H]([C@@H](C#N)C1=CN=C(OC(F)F)C(=C1)[N](=O)=O)C1=CC(C#N)=C(Cl)C=C1
C21H17ClF2N4O6
null
null
2-methoxyethyl (3S,4R)-3-(4-chloro-3-cyanophenyl)-4-cyano-4-[6-(difluoromethoxy)-5-nitropyridin-3-yl]butanoate
null
null
null
InChI=1S/C22H33FN4O5S/c1-32-13-10-24-22(29)25-19-9-12-27(33(2,30)31)20(19)21(28)26-11-5-6-16(15-26)14-17-7-3-4-8-18(17)23/h3-4,7-8,16,19-20H,5-6,9-15H2,1-2H3,(H2,24,25,29)
ARRCZLYCHQDHEY-UHFFFAOYSA-N
COCCNC(=O)NC1CCN(C1C(=O)N1CCCC(CC2=C(F)C=CC=C2)C1)[S](C)(=O)=O
C22H33FN4O5S
null
null
1-(2-{3-[(2-fluorophenyl)methyl]piperidine-1-carbonyl}-1-methanesulfonylpyrrolidin-3-yl)-3-(2-methoxyethyl)urea
null
null
null
InChI=1S/C41H44N4O2.C2H4O2/c46-39-38(28-34-29-42-37-22-11-10-21-35(34)37)43-40(47)41(23-26-44(27-24-41)25-13-12-16-31-14-4-1-5-15-31)45(39)30-36(32-17-6-2-7-18-32)33-19-8-3-9-20-33;1-2(3)4/h1-11,14-15,17-22,29,36,38,42H,12-13,16,23-28,30H2,(H,43,47);1H3,(H,3,4)
ARRKSFLWHMHAAS-UHFFFAOYSA-N
CC(O)=O.O=C1NC(CC2=CNC3=CC=CC=C23)C(=O)N(CC(C2=CC=CC=C2)C2=CC=CC=C2)C11CCN(CCCCC2=CC=CC=C2)CC1
C43H48N4O4
null
null
1-(2,2-diphenylethyl)-3-[(1H-indol-3-yl)methyl]-9-(4-phenylbutyl)-1,4,9-triazaspiro[5.5]undecane-2,5-dione; acetic acid
null
null
null
InChI=1S/C38H60N10O14S2/c1-18(2)11-22(39)32(56)44-23(9-10-64-4)34(58)47-26(16-49)36(60)46-25(13-28(40)52)35(59)45-24(12-20-5-7-21(51)8-6-20)33(57)41-14-29(53)43-27(17-63)37(61)48-31(19(3)50)38(62)42-15-30(54)55/h5-8,18-19,22-27,31,49-51,63H,9-17,39H2,1-4H3,(H2,40,52)(H,41,57)(H,42,62)(H,43,53)(H,44,56)(H,45,59)(H,46,60...
ARRMPFDJWZXBRE-IJBAOBCASA-N
CSCC[C@H](NC(=O)[C@@H](N)CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)NCC(=O)N[C@@H](CS)C(=O)N[C@@H]([C@@H](C)O)C(=O)NCC(O)=O
C38H60N10O14S2
null
null
2-[(2S,3R)-2-[(2R)-2-{2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-amino-4-methylpentanamido]-4-(methylsulfanyl)butanamido]-3-hydroxypropanamido]-3-carbamoylpropanamido]-3-(4-hydroxyphenyl)propanamido]acetamido}-3-sulfanylpropanamido]-3-hydroxybutanamido]acetic acid
null
null
null
InChI=1S/C13H12F3N3O4S/c1-8(13(14,15)16)23-9-6-11(20)19(18-7-9)12-10(24(2,21)22)4-3-5-17-12/h3-8H,1-2H3
ARRMTIZDXUPTIX-UHFFFAOYSA-N
CC(OC1=CC(=O)N(N=C1)C1=C(C=CC=N1)[S](C)(=O)=O)C(F)(F)F
C13H12F3N3O4S
null
null
2-(3-methanesulfonylpyridin-2-yl)-5-[(1,1,1-trifluoropropan-2-yl)oxy]-2,3-dihydropyridazin-3-one
null
null
null
InChI=1S/C47H69N15O14/c1-24(2)38(45(74)62-17-5-8-34(62)46(75)76)60-36(65)22-54-40(69)31(18-25-9-11-27(63)12-10-25)58-41(70)29(6-3-15-53-47(50)51)56-42(71)30(13-14-37(66)67)57-43(72)33-7-4-16-61(33)44(73)32(19-26-21-52-23-55-26)59-39(68)28(48)20-35(49)64/h9-12,21,23-24,28-34,38,63H,3-8,13-20,22,48H2,1-2H3,(H2,49,64)(H,5...
ARRORUGNJKDKBF-DWIHLTNRSA-N
CC(C)[C@H](NC(=O)CNC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC1=CN=CN1)NC(=O)[C@@H](N)CC(N)=O)C(=O)N1CCC[C@H]1C(O)=O
C47H69N15O14
null
null
(2S)-1-[(2S)-2-{2-[(2S)-2-[(2S)-2-[(2S)-2-{[(2S)-1-[(2S)-2-[(2S)-2-amino-3-carbamoylpropanamido]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidin-2-yl]formamido}-4-carboxybutanamido]-5-carbamimidamidopentanamido]-3-(4-hydroxyphenyl)propanamido]acetamido}-3-methylbutanoyl]pyrrolidine-2-carboxylic acid
null
null
null
InChI=1S/C6H4NO3S/c8-7(9)5-1-3-6(11-10)4-2-5/h1-4H
ARROSZYVPWQOTH-UHFFFAOYSA-N
O=[S]C1=CC=C(C=C1)[N](=O)=O
C6H4NO3S
null
null
4-nitrobenzenesulfinyl
null
null
null
InChI=1S/C25H32ClNOS2/c1-5-6-7-8-12-20(3)30-25(27-23-13-10-9-11-19(23)2)16-17-29-24-18-21(28-4)14-15-22(24)26/h9-11,13-18,20H,5-8,12H2,1-4H3/b17-16+,27-25?
ARRSKUKYZMMZTB-AVDMPCRDSA-N
CCCCCCC(C)SC(\C=C\SC1=CC(OC)=CC=C1Cl)=NC1=C(C)C=CC=C1
C25H32ClNOS2
null
null
(2E)-3-[(2-chloro-5-methoxyphenyl)sulfanyl]-N-(2-methylphenyl)-1-(octan-2-ylsulfanyl)prop-2-en-1-imine
null
null
null
InChI=1S/C17H28O3/c1-6-8-9-10-15(4)17(5,19)12-11-14(3)13-16(18)20-7-2/h13,15,19H,6-10H2,1-5H3/b14-13+
ARRSYJMOMXXAAG-BUHFOSPRSA-N
CCCCCC(C)C(C)(O)C#C\C(C)=C\C(=O)OCC
C17H28O3
null
null
ethyl (2E)-6-hydroxy-3,6,7-trimethyldodec-2-en-4-ynoate
null
null
null
InChI=1S/C32H35N5O5S/c38-28-10-9-25(30(39)33-28)37-20-23-22(31(37)40)5-2-8-27(23)42-18-17-34-12-3-7-26(34)32(41)36-15-13-35(14-16-36)24-6-1-4-21-11-19-43-29(21)24/h1-2,4-6,8,11,19,25-26H,3,7,9-10,12-18,20H2,(H,33,38,39)
ARRVJGFNWSYCED-UHFFFAOYSA-N
C1CC(N(C1)CCOC2=CC=CC3=C2CN(C3=O)C4CCC(=O)NC4=O)C(=O)N5CCN(CC5)C6=CC=CC7=C6SC=C7
C32H35N5O5S
C1CC(N(C1)CCOC2=CC=CC3=C2CN(C3=O)C4CCC(=O)NC4=O)C(=O)N5CCN(CC5)C6=CC=CC7=C6SC=C7
3-[7-[2-[2-[4-(1-benzothiophen-7-yl)piperazine-1-carbonyl]pyrrolidin-1-yl]ethoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
3-[4-(2-{2-[4-(1-benzothiophen-7-yl)piperazine-1-carbonyl]pyrrolidin-1-yl}ethoxy)-1-oxo-2,3-dihydro-1H-isoindol-2-yl]piperidine-2,6-dione
null
null
null
InChI=1S/C17H21F7N4O2S2/c1-5-14(12(29)26-6-2,13(3,4)11-27-10(9-25)31-28-11)32(30)8-7-15(18,19)16(20,21)17(22,23)24/h5-8H2,1-4H3,(H,26,29)
ARRWJIYGRKRJBQ-UHFFFAOYSA-N
CCNC(=O)C(CC)([S](=O)CCC(F)(F)C(F)(F)C(F)(F)F)C(C)(C)C1=NSC(=N1)C#N
C17H21F7N4O2S2
null
null
3-(5-cyano-1,2,4-thiadiazol-3-yl)-N,2-diethyl-2-(3,3,4,4,5,5,5-heptafluoropentanesulfinyl)-3-methylbutanamide
null
null
null
InChI=1S/C24H28Cl2FN3O/c25-21-8-7-20(14-22(21)26)28-23(31)29-24(10-1-2-11-24)16-30-12-9-18(15-30)13-17-3-5-19(27)6-4-17/h3-8,14,18H,1-2,9-13,15-16H2,(H2,28,29,31)
ARRWVSHTBZLKCS-UHFFFAOYSA-N
FC1=CC=C(CC2CCN(CC3(CCCC3)NC(=O)NC3=CC(Cl)=C(Cl)C=C3)C2)C=C1
C24H28Cl2FN3O
null
null
1-(3,4-dichlorophenyl)-3-[1-({3-[(4-fluorophenyl)methyl]pyrrolidin-1-yl}methyl)cyclopentyl]urea
null
null
null
InChI=1S/C24H24FN5O4S/c1-13(2)15-8-7-9-19(30-24(31)29(4)27-28-30)17(15)12-33-20-11-18(25)16(10-14(20)3)21-22(35-6)26-23(32-5)34-21/h7-11H,1,12H2,2-6H3
ARRXZVPQKLCGHI-UHFFFAOYSA-N
COC1=NC(SC)=C(O1)C1=CC(C)=C(OCC2=C(C=CC=C2C(C)=C)N2N=NN(C)C2=O)C=C1F
C24H24FN5O4S
null
null
1-[2-({5-fluoro-4-[2-methoxy-4-(methylsulfanyl)-1,3-oxazol-5-yl]-2-methylphenoxy}methyl)-3-(prop-1-en-2-yl)phenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C21H26N4O7/c26-18(27)5-4-16(19(28)24-31)25-11-8-21(30,20(25)29)7-6-14-2-1-3-15(12-14)32-13-17-22-9-10-23-17/h1-3,9-10,12,16,30-31H,4-8,11,13H2,(H,22,23)(H,24,28)(H,26,27)/t16-,21?/m1/s1
ARRZXXCMSLLBCE-UJONTBEJSA-N
ONC(=O)[C@@H](CCC(O)=O)N1CCC(O)(CCC2=CC(OCC3=NC=CN3)=CC=C2)C1=O
C21H26N4O7
ONC(=O)C(CCC(O)=O)N1CCC(O)(CCC2=CC(OCC3=NC=CN3)=CC=C2)C1=O
null
(4R)-4-[3-hydroxy-3-(2-{3-[(1H-imidazol-2-yl)methoxy]phenyl}ethyl)-2-oxopyrrolidin-1-yl]-4-(hydroxycarbamoyl)butanoic acid
null
null
null
InChI=1S/C14H8ClF4NO2S/c15-7-4-8(16)6-9(5-7)22-10-2-1-3-11-12(10)13(17)14(18,19)23(11,20)21/h1-6,13,20H
ARSFGGCUDZGWQW-UHFFFAOYSA-N
FC1C2=C(OC3=CC(Cl)=CC(F)=C3)C=CC=C2[S](=N)(=O)C1(F)F
C14H8ClF4NO2S
null
null
4-(3-chloro-5-fluorophenoxy)-2,2,3-trifluoro-1-imino-2,3-dihydro-1λ⁶-benzothiophen-1-one
null
null
null
InChI=1S/C26H28F2O4S/c1-16-3-4-19(17-5-7-18(8-6-17)25(27)28)13-21(16)24-22(29)14-26(2,15-23(24)30)20-9-11-33(31,32)12-10-20/h3-8,13,20,25,29H,9-12,14-15H2,1-2H3
ARSGWRRCFNCILO-UHFFFAOYSA-N
CC1=CC=C(C=C1C1=C(O)CC(C)(CC1=O)C1CC[S](=O)(=O)CC1)C1=CC=C(C=C1)C(F)F
C26H28F2O4S
null
null
4-{4-[4'-(difluoromethyl)-4-methyl-[1,1'-biphenyl]-3-yl]-3-hydroxy-1-methyl-5-oxocyclohex-3-en-1-yl}-1λ⁶-thiane-1,1-dione
null
null
null
InChI=1S/C8H16N2OS/c1-3-5-6-9-8(12)10-7(11)4-2/h3-6H2,1-2H3,(H2,9,10,11,12)
ARSHTNAWLGEFLQ-UHFFFAOYSA-N
CCCCNC(=S)NC(=O)CC
C8H16N2OS
null
null
1-butyl-3-propanoylthiourea
null
null
null
InChI=1S/C12H18O2/c13-12(14)5-3-1-2-4-10-8-11(10)9-6-7-9/h10H,1-8H2,(H,13,14)
ARSLWHMCCMHCBF-UHFFFAOYSA-N
OC(=O)CCCCCC1CC1=C1CC1
C12H18O2
C1CC1=C2CC2CCCCCC(=O)O
6-(2-cyclopropylidenecyclopropyl)hexanoic acid
6-{[1,1'-bi(cyclopropylidene)]-2-yl}hexanoic acid
{"alternativeparents":["CHEMONTID:0001137","CHEMONTID:0001205","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0001831"],"class":"CHEMONTID:0003909","directparent":"CHEMONTID:0003086","intermediatenodes":[],"kingdom":"CHEMONTID:0000000","molecularframework":"Aliphatic homomonocyclic compounds","subclass":"CHEMONTID:...
null
null
InChI=1S/C72H44ClN3OS2/c73-62-29-16-28-59-69(62)55-35-33-49(75(47-21-6-2-7-22-47)51-40-56(46-20-17-39-74-44-46)70-57(41-51)53-26-11-15-32-67(53)78-70)42-60(55)72(59)58-27-12-13-30-64(58)77-65-38-34-50(43-61(65)72)76(48-23-8-3-9-24-48)63-37-36-54-52-25-10-14-31-66(52)79-71(54)68(63)45-18-4-1-5-19-45/h1-44H
ARSMYQUIUVICKN-UHFFFAOYSA-N
C1=CC=C(C=C1)C2=C(C=CC3=C2SC4=CC=CC=C34)N(C5=CC=CC=C5)C6=CC7=C(C=C6)OC8=CC=CC=C8C79C1=C(C2=C9C=C(C=C2)N(C2=CC=CC=C2)C2=CC3=C(C(=C2)C2=CN=CC=C2)SC2=CC=CC=C23)C(=CC=C1)Cl
C72H44ClN3OS2
C1=CC=C(C=C1)C2=C(C=CC3=C2SC4=CC=CC=C34)N(C5=CC=CC=C5)C6=CC7=C(C=C6)OC8=CC=CC=C8C79C1=C(C2=C9C=C(C=C2)N(C2=CC=CC=C2)C2=CC3=C(C(=C2)C2=CN=CC=C2)SC2=CC=CC=C23)C(=CC=C1)Cl
5-chloro-2-N,2-N'-diphenyl-2-N'-(4-phenyldibenzothiophen-3-yl)-2-N-(4-pyridin-3-yldibenzothiophen-2-yl)spiro[fluorene-9,9'-xanthene]-2,2'-diamine
4-chloro-N7,N7'-diphenyl-N7'-{6-phenyl-8-thiatricyclo[7.4.0.0��,���]trideca-1(9),2,4,6,10,12-hexaen-5-yl}-N7-[6-(pyridin-3-yl)-8-thiatricyclo[7.4.0.0��,���]trideca-1(9),2(7),3,5,10,12-hexaen-4-yl]spiro[fluorene-9,9'-xanthene]-7,7'-diamine
null
null
null
InChI=1S/C25H32N2O5S/c1-8-11-12-32-25-21(17(7)26-27(25)15(4)5)23(28)19-13-16(6)24-22(18(19)9-2)20(31-10-3)14-33(24,29)30/h13,15,20H,9-10,12,14H2,1-7H3
ARSMZINJRHXMDU-UHFFFAOYSA-N
CCOC1C[S](=O)(=O)C2=C(C)C=C(C(=O)C3=C(OCC#CC)N(N=C3C)C(C)C)C(CC)=C12
C25H32N2O5S
null
null
5-[5-(but-2-yn-1-yloxy)-3-methyl-1-(propan-2-yl)-1H-pyrazole-4-carbonyl]-3-ethoxy-4-ethyl-7-methyl-2,3-dihydro-1λ⁶-benzothiophene-1,1-dione
null
null
null
InChI=1S/C39H70F2O6Si2/c1-14-15-18-28(2)23-29(46-48(10,11)35(3,4)5)20-21-30-31(47-49(12,13)36(6,7)8)24-32-34(30)39(40,41)33(45-32)19-16-17-22-38-42-25-37(9,26-43-38)27-44-38/h19-21,28-32,34H,14-18,22-27H2,1-13H3
ARSYCONSFDOAER-UHFFFAOYSA-N
CCCCC(C)CC(O[Si](C)(C)C(C)(C)C)C=CC1C(CC2OC(=CCCCC34OCC(C)(CO3)CO4)C(F)(F)C12)O[Si](C)(C)C(C)(C)C
C39H70F2O6Si2
null
null
tert-butyl[(4-{3-[(tert-butyldimethylsilyl)oxy]-5-methylnon-1-en-1-yl}-3,3-difluoro-2-(4-{4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl}butylidene)-hexahydro-2H-cyclopenta[b]furan-5-yl)oxy]dimethylsilane
null
null
null
InChI=1S/C24H26N6O2S/c1-6-17-9-8-12-25-22(17)18-13-15(2)23(26-16(18)3)32-14-19-20(10-7-11-21(19)33-5)30-24(31)29(4)27-28-30/h7-13H,6,14H2,1-5H3
ARTDLPLNUURRNT-UHFFFAOYSA-N
CCC1=C(N=CC=C1)C1=CC(C)=C(OCC2=C(C=CC=C2SC)N2N=NN(C)C2=O)N=C1C
C24H26N6O2S
null
null
1-{2-[({3-ethyl-2',5'-dimethyl-[2,3'-bipyridin]-6'-yl}oxy)methyl]-3-(methylsulfanyl)phenyl}-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C23H23ClO5/c1-4-29-23(26)22-19(18-10-9-17(27-2)13-21(18)28-3)11-15(12-20(22)25)14-5-7-16(24)8-6-14/h5-10,12-13,19,22H,4,11H2,1-3H3
ARTFSZMFTHOPDR-UHFFFAOYSA-N
CCOC(=O)C1C(CC(=CC1=O)C1=CC=C(Cl)C=C1)C1=C(OC)C=C(OC)C=C1
C23H23ClO5
null
null
ethyl 4-(4-chlorophenyl)-6-(2,4-dimethoxyphenyl)-2-oxocyclohex-3-ene-1-carboxylate
null
null
null
InChI=1S/C23H19BrF4N4O2S/c1-11-12(2)20(22(27)28)35-19(11)13-7-8-18(14(9-13)21(25)26)34-10-15-16(24)5-4-6-17(15)32-23(33)31(3)29-30-32/h4-9,21-22H,10H2,1-3H3
ARTFZOHEISVSQR-UHFFFAOYSA-N
CN1N=NN(C1=O)C1=C(COC2=C(C=C(C=C2)C2=C(C)C(C)=C(S2)C(F)F)C(F)F)C(Br)=CC=C1
C23H19BrF4N4O2S
null
null
1-(3-bromo-2-{[2-(difluoromethyl)-4-[5-(difluoromethyl)-3,4-dimethylthiophen-2-yl]phenoxy]methyl}phenyl)-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C24H33ClO4/c1-4-22(25)24(28-3)17-21(26)15-14-19(2)23(27)13-9-6-10-16-29-18-20-11-7-5-8-12-20/h4-9,11-12,19,22,24H,1,10,13-18H2,2-3H3/b9-6+/t19-,22+,24+/m0/s1
ARTKCMAQFDEBMR-UPGXPEFVSA-N
CO[C@H](CC(=O)CC[C@H](C)C(=O)C\C=C\CCOCC1=CC=CC=C1)[C@H](Cl)C=C
C24H33ClO4
COC(CC(=O)CCC(C)C(=O)CC=CCCOCC1=CC=CC=C1)C(Cl)C=C
(3R,4R,9S,12E)-3-chloro-4-methoxy-9-methyl-15-phenylmethoxypentadeca-1,12-diene-6,10-dione
(3R,4R,9S,12E)-15-(benzyloxy)-3-chloro-4-methoxy-9-methylpentadeca-1,12-diene-6,10-dione
{"alternativeParents":["CHEMONTID:0000118","CHEMONTID:0001167","CHEMONTID:0001516","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0001026"],"directParent":"CHEMONTID:0002542","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecularFramework":"Aromatic homomonocyclic compounds","subclass":"CHEMONTID:0002542",...
null
null
InChI=1S/C20H21BrN4/c1-23-8-10-24(11-9-23)20-16-13-15(21)12-14-6-7-25(19(14)16)18-5-3-2-4-17(18)22-20/h2-5,12-13H,6-11H2,1H3
ARTKPGTUNVPNDR-UHFFFAOYSA-N
CN1CCN(CC1)C2=NC3=CC=CC=C3N4CCC5=C4C2=CC(=C5)Br
C20H21BrN4
CN1CCN(CC1)C2=NC3=CC=CC=C3N4CCC5=C4C2=CC(=C5)Br
12-bromo-9-(4-methylpiperazin-1-yl)-1,8-diazatetracyclo[8.6.1.02,7.014,17]heptadeca-2,4,6,8,10,12,14(17)-heptaene
12-bromo-9-(4-methylpiperazin-1-yl)-1,8-diazatetracyclo[8.6.1.0²,⁷.0¹⁴,¹⁷]heptadeca-2,4,6,8,10(17),11,13-heptaene
{"alternativeParents":["CHEMONTID:0003902","CHEMONTID:0004097","CHEMONTID:0000211","CHEMONTID:0003358","CHEMONTID:0003899","CHEMONTID:0003886","CHEMONTID:0002448","CHEMONTID:0001029","CHEMONTID:0002239","CHEMONTID:0003633","CHEMONTID:0001045","CHEMONTID:0004139","CHEMONTID:0001515","CHEMONTID:0004150"],"directParent":"...
{"ep":1,"us":6}
null
InChI=1S/C25H29N5O6/c26-25(13-14-30(24(25)34)20(23(33)29-35)9-10-22(31)32)12-11-16-5-7-17(8-6-16)36-15-21-27-18-3-1-2-4-19(18)28-21/h1-8,20,35H,9-15,26H2,(H,27,28)(H,29,33)(H,31,32)/t20-,25?/m1/s1
ARTNULGDRJJNHE-VGOKPJQXSA-N
NC1(CCC2=CC=C(OCC3=NC4=CC=CC=C4N3)C=C2)CCN([C@H](CCC(O)=O)C(=O)NO)C1=O
C25H29N5O6
NC1(CCC2=CC=C(OCC3=NC4=CC=CC=C4N3)C=C2)CCN(C(CCC(O)=O)C(=O)NO)C1=O
null
(4R)-4-[3-amino-3-(2-{4-[(1H-1,3-benzodiazol-2-yl)methoxy]phenyl}ethyl)-2-oxopyrrolidin-1-yl]-4-(hydroxycarbamoyl)butanoic acid
null
null
null
InChI=1S/C27H25N4O3P/c32-31(33)27-17-15-26(16-18-27)30-29-25-13-11-24(12-14-25)28-21-35(34,19-22-7-3-1-4-8-22)20-23-9-5-2-6-10-23/h1-18,28H,19-21H2
ARTQMXRLVJYMFH-UHFFFAOYSA-N
O=[N](=O)C1=CC=C(C=C1)N=NC1=CC=C(NC[P](=O)(CC2=CC=CC=C2)CC2=CC=CC=C2)C=C1
C27H25N4O3P
null
null
N-[(dibenzylphosphoryl)methyl]-4-[2-(4-nitrophenyl)diazen-1-yl]aniline
null
null
null
InChI=1S/C18H14Cl2N2O/c1-12-17(18(23)21-15-6-2-4-13(19)10-15)8-9-22(12)16-7-3-5-14(20)11-16/h2-11H,1H3,(H,21,23)
ARTUFKKVTFVINP-UHFFFAOYSA-N
CC1=C(C=CN1C1=CC(Cl)=CC=C1)C(=O)NC1=CC(Cl)=CC=C1
C18H14Cl2N2O
null
null
N,1-bis(3-chlorophenyl)-2-methyl-1H-pyrrole-3-carboxamide
null
null
null
InChI=1S/C17H26N2O.2ClH/c1-2-6-17(7-3-1)20-15-14-18-12-8-16(9-13-18)19-10-4-5-11-19;;/h1-3,6-7,16H,4-5,8-15H2;2*1H
ARTWEIYMDJVAJD-UHFFFAOYSA-N
C(CN1CCC(CC1)N1CCCC1)OC1=CC=CC=C1.Cl.Cl
C17H28Cl2N2O
null
null
1-(2-phenoxyethyl)-4-(pyrrolidin-1-yl)piperidine dihydrochloride
null
null
null
InChI=1S/C9H14O5/c1-4(10)7-3-6(9(13)14-7)8(12)5(2)11/h3-5,7-8,10-12H,1-2H3/t4-,5+,7+,8+/m0/s1
ARUCEWIJCNEASJ-LRSZDJBLSA-N
[H][C@]1(OC(=O)C(=C1)[C@H](O)[C@@H](C)O)[C@H](C)O
C9H14O5
CC(C1C=C(C(=O)O1)C(C(C)O)O)O
(2R)-4-[(1S,2R)-1,2-dihydroxypropyl]-2-[(1S)-1-hydroxyethyl]-2H-furan-5-one
(5R)-3-[(1S,2R)-1,2-dihydroxypropyl]-5-[(1S)-1-hydroxyethyl]-2,5-dihydrofuran-2-one
null
null
null
InChI=1S/C23H30N4O4/c1-5-16-31-19-10-9-18(17-21(19)30-4)11-14-24-22(28)20(29-3)8-6-15-27(2)23-25-12-7-13-26-23/h1,7,9-10,12-13,17,20H,6,8,11,14-16H2,2-4H3,(H,24,28)
ARUDOBCNNHZHNI-UHFFFAOYSA-N
COC(CCCN(C)C1=NC=CC=N1)C(=O)NCCC1=CC(OC)=C(OCC#C)C=C1
C23H30N4O4
null
null
2-methoxy-N-{2-[3-methoxy-4-(prop-2-yn-1-yloxy)phenyl]ethyl}-5-[methyl(pyrimidin-2-yl)amino]pentanamide
null
null
null
InChI=1S/C35H59N9O15/c1-8-17(6)28(44-30(53)19(36)10-25(48)49)34(57)42-22(14-45)33(56)39-18(7)29(52)38-12-23(46)37-13-24(47)40-20(9-15(2)3)31(54)41-21(11-26(50)51)32(55)43-27(16(4)5)35(58)59/h15-22,27-28,45H,8-14,36H2,1-7H3,(H,37,46)(H,38,52)(H,39,56)(H,40,47)(H,41,54)(H,42,57)(H,43,55)(H,44,53)(H,48,49)(H,50,51)(H,58,5...
ARUFKLSFJIVUCN-LMCCOIAISA-N
CC[C@H](C)[C@H](NC(=O)[C@@H](N)CC(O)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)NCC(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](C(C)C)C(O)=O
C35H59N9O15
null
null
(2S)-2-[(2S)-2-[(2S)-2-(2-{2-[(2S)-2-[(2S)-2-[(2S,3S)-2-[(2S)-2-amino-3-carboxypropanamido]-3-methylpentanamido]-3-hydroxypropanamido]propanamido]acetamido}acetamido)-4-methylpentanamido]-3-carboxypropanamido]-3-methylbutanoic acid
null
null
null
InChI=1S/C28H23N5O3/c1-17-7-3-4-8-22(17)26-32-24-10-6-5-9-23(24)25(33-26)28(35)31-20-13-11-19(12-14-20)27(34)29-15-21-16-36-18(2)30-21/h3-14,16H,15H2,1-2H3,(H,29,34)(H,31,35)
ARUHRLCUSOJRGJ-UHFFFAOYSA-N
CC1=NC(CNC(=O)C2=CC=C(NC(=O)C3=NC(=NC4=C3C=CC=C4)C3=C(C)C=CC=C3)C=C2)=CO1
C28H23N5O3
CC1=NC(CNC(=O)C2=CC=C(NC(=O)C3=NC(=NC4=C3C=CC=C4)C3=C(C)C=CC=C3)C=C2)=CO1
null
N-(4-{[(2-methyl-1,3-oxazol-4-yl)methyl]carbamoyl}phenyl)-2-(2-methylphenyl)quinazoline-4-carboxamide
null
null
null
InChI=1S/C8H13N3O2S/c1-10-14(3,12)7-4-6(13-2)5-11-8(7)9/h4-5H,1-3H3,(H2,9,11)
ARUMEPAVGSYGOX-UHFFFAOYSA-N
CN=S(=O)(C)C1=C(N=CC(=C1)OC)N
C8H13N3O2S
CN=S(=O)(C)C1=C(N=CC(=C1)OC)N
3-(N,S-dimethylsulfonimidoyl)-5-methoxypyridin-2-amine
5-methoxy-3-[methyl(methylimino)oxo-λ⁶-sulfanyl]pyridin-2-amine
null
null
null
InChI=1S/C29H27FN4O2/c1-16-12-33-28(34-13-16)21-8-17(2)27(18(3)9-21)19-4-6-25(30)22(10-19)15-32-26-7-5-20(14-31-26)23-11-24(23)29(35)36/h4-10,12-14,23-24H,11,15H2,1-3H3,(H,31,32)(H,35,36)/t23-,24+/m0/s1
ARUOTRRSLHWROM-BJKOFHAPSA-N
CC1=CN=C(N=C1)C1=CC(C)=C(C(C)=C1)C1=CC=C(F)C(CNC2=NC=C(C=C2)[C@@H]2C[C@H]2C(O)=O)=C1
C29H27FN4O2
null
null
(1R,2R)-2-[6-({[4-fluoro-2',6'-dimethyl-4'-(5-methylpyrimidin-2-yl)-[1,1'-biphenyl]-3-yl]methyl}amino)pyridin-3-yl]cyclopropane-1-carboxylic acid
null
null
null
InChI=1S/C20H16BrN3O2/c21-17-12-22-24(16-4-2-1-3-5-16)20(26)18(17)19(25)23-15-10-8-14(9-11-15)13-6-7-13/h1-5,8-13H,6-7H2,(H,23,25)
ARUQTLOLORVZQV-UHFFFAOYSA-N
BrC1=C(C(=O)NC2=CC=C(C=C2)C2CC2)C(=O)N(N=C1)C1=CC=CC=C1
C20H16BrN3O2
null
null
5-bromo-N-(4-cyclopropylphenyl)-3-oxo-2-phenyl-2,3-dihydropyridazine-4-carboxamide
null
null
null
InChI=1S/C21H17N3O6/c1-22-20(26)15-8-4-5-9-16(15)23-12-13(21(27)30-2)11-18(23)19(25)14-7-3-6-10-17(14)24(28)29/h3-12H,1-2H3,(H,22,26)
ARUVEXBFKYTRMH-UHFFFAOYSA-N
CNC(=O)C1=C(C=CC=C1)N1C=C(C=C1C(=O)C1=C(C=CC=C1)[N](=O)=O)C(=O)OC
C21H17N3O6
null
null
methyl 1-[2-(methylcarbamoyl)phenyl]-5-(2-nitrobenzoyl)-1H-pyrrole-3-carboxylate
null
null
null
InChI=1S/C20H14I2N6O4S/c1-3-11-5-4-6-17(27-20(29)26(2)24-25-27)13(11)10-33-19-23-16(9-32-19)18-14(21)7-12(28(30)31)8-15(18)22/h3-9H,1,10H2,2H3
ARUYJINGGUMNJU-UHFFFAOYSA-N
CN1N=NN(C1=O)C1=C(CSC2=NC(=CO2)C2=C(I)C=C(C=C2I)[N](=O)=O)C(C=C)=CC=C1
C20H14I2N6O4S
null
null
1-[2-({[4-(2,6-diiodo-4-nitrophenyl)-1,3-oxazol-2-yl]sulfanyl}methyl)-3-ethenylphenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C19H17F5IN5O4S/c1-2-35(32,33)17-15(26-13-8-11(25)4-7-28(13)17)29-5-3-6-30-12(16(29)31)9-14(27-30)34-10-18(20,21)19(22,23)24/h4,7-9H,2-3,5-6,10H2,1H3
ARUYQEZBDJSSDS-UHFFFAOYSA-N
CC[S](=O)(=O)C1=C(N=C2C=C(I)C=CN12)N1CCCN2N=C(OCC(F)(F)C(F)(F)F)C=C2C1=O
C19H17F5IN5O4S
CCS(=O)(=O)C1=C(N=C2C=C(I)C=CN12)N1CCCN2N=C(OCC(F)(F)C(F)(F)F)C=C2C1=O
null
5-[3-(ethanesulfonyl)-7-iodoimidazo[1,2-a]pyridin-2-yl]-2-(2,2,3,3,3-pentafluoropropoxy)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-4-one
null
null
null
InChI=1S/C20H15F5N2O5/c1-30-18(29)13-6-10(9-27-17(13)32-20(24)25)14(8-26)12(7-16(28)31-19(22)23)11-4-2-3-5-15(11)21/h2-6,9,12,14,19-20H,7H2,1H3/t12-,14-/m1/s1
ARUZANGYHIOTJU-QSKWDSTQSA-N
COC(=O)C1=CC(=CN=C1OC(F)F)[C@@H](C#N)[C@H](CC(=O)OC(F)F)C1=C(F)C=CC=C1
C20H15F5N2O5
null
null
methyl 5-[(1S,2S)-1-cyano-4-(difluoromethoxy)-2-(2-fluorophenyl)-4-oxobutyl]-2-(difluoromethoxy)pyridine-3-carboxylate
null
null
null
InChI=1S/C53H87N13O9/c1-31(2)26-42(49(71)61-32(3)45(67)63-41(52(74)75)23-15-25-58-53(56)57)65-51(73)44(28-35-18-9-6-10-19-35)66-50(72)43(27-34-16-7-5-8-17-34)64-46(68)33(4)60-48(70)40(22-13-14-24-54)62-47(69)38(55)29-36-30-59-39-21-12-11-20-37(36)39/h11-12,20-21,30-35,38,40-44,59H,5-10,13-19,22-29,54-55H2,1-4H3,(H,60,7...
ARVCGWVOJUVDJM-GKSSAOHVSA-N
CC(C)C[C@H](NC(=O)[C@H](CC1CCCCC1)NC(=O)[C@H](CC1CCCCC1)NC(=O)[C@H](C)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)CC1=CNC2=CC=CC=C12)C(=O)N[C@H](C)C(=O)N[C@@H](CCCNC(N)=N)C(O)=O
C53H87N13O9
null
null
(2S)-2-[(2R)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-6-amino-2-[(2S)-2-amino-3-(1H-indol-3-yl)propanamido]hexanamido]propanamido]-3-cyclohexylpropanamido]-3-cyclohexylpropanamido]-4-methylpentanamido]propanamido]-5-carbamimidamidopentanoic acid
null
null
null
InChI=1S/C15H13N5O/c16-12-10-14(21)19-15(18-11-6-2-1-3-7-11)20(12)13-8-4-5-9-17-13/h1-10H,16H2,(H,18,19,21)
ARVDDDNSCYYBLW-UHFFFAOYSA-N
C1=CC=C(C=C1)NC2=NC(=O)C=C(N2C3=CC=CC=N3)N
C15H13N5O
C1=CC=C(C=C1)NC2=NC(=O)C=C(N2C3=CC=CC=N3)N
6-amino-2-anilino-1-pyridin-2-ylpyrimidin-4-one
6-amino-2-(phenylamino)-1-(pyridin-2-yl)-1,4-dihydropyrimidin-4-one
{"alternativeParents":["CHEMONTID:0000291","CHEMONTID:0001262","CHEMONTID:0000089","CHEMONTID:0002202","CHEMONTID:0003890","CHEMONTID:0004144","CHEMONTID:0002451","CHEMONTID:0004139","CHEMONTID:0002450","CHEMONTID:0000323","CHEMONTID:0003940","CHEMONTID:0004150"],"directParent":"CHEMONTID:0000284","intermediateNodes":[...
{"in":2,"us":1,"wo":2}
null
InChI=1S/C6H5S2.3H3P.Rh/c1-3-5(4-2)6(7)8;;;;/h1-5H;3*1H3;/q-3;;;;+3
ARVFLIWYEILLJC-UHFFFAOYSA-N
[PH3][Rh+3]12([PH3])([PH3])[S-]C(=S)C(C=[CH-]1)C=[CH-]2
C6H14P3RhS2
null
null
null
null
null
null