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chemical-structure

Dataset card Data Studio Files
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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/C13H18N2O.ClH/c14-13(10-6-2-1-3-7-10)15-11-8-4-5-9-12(11)16;/h1-3,6-7,11-12,16H,4-5,8-9H2,(H2,14,15);1H/t11-,12-;/m1./s1
ASZLCCGYMLYKGP-JIZRXFSJSA-N
Cl.O[C@@H]1CCCC[C@H]1NC(=N)C1=CC=CC=C1
C13H19ClN2O
null
null
N-[(1R,2R)-2-hydroxycyclohexyl]benzenecarboximidamide hydrochloride
null
null
null
InChI=1S/C21H16O5/c1-2-4-15-13(3-1)5-6-16-14-7-8-19(17(14)9-18-21(15,16)26-18)20(25-12-23-19)10-22-11-24-20/h1-2,4-9H,3,10-12H2
ASZMATBCZOGHGX-UHFFFAOYSA-N
C1OCC2(O1)OCOC21C=CC2=C1C=C1OC11C2=CC=C2CC=CC=C12
C21H16O5
null
null
dispiro[bis([1,4]dioxolane)-2,2':3',14''-[18]oxapentacyclo[8.8.0.0¹,¹⁷.0²,⁷.0¹¹,¹⁵]octadecane]-2'',4'',7'',9'',11''(15''),12'',16''-heptaene
null
null
null
InChI=1S/C19H20FN5O/c20-16-3-5-17(6-4-16)25-11-15(18(23-25)13-1-2-13)10-24-8-7-14(9-24)19-22-21-12-26-19/h3-6,11-14H,1-2,7-10H2
ASZNHNYTFCDHIY-UHFFFAOYSA-N
FC1=CC=C(C=C1)N1C=C(CN2CCC(C2)C2=NN=CO2)C(=N1)C1CC1
C19H20FN5O
null
null
2-(1-{[3-cyclopropyl-1-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}pyrrolidin-3-yl)-1,3,4-oxadiazole
null
null
null
InChI=1S/C11H15N/c1-8(2)10-7-12-11-6-4-3-5-9(10)11/h3-6,8,10,12H,7H2,1-2H3
ASZQCOOQPFGESL-UHFFFAOYSA-N
CC(C)C1CNC2=CC=CC=C12
C11H15N
CC(C)C1CNC2=CC=CC=C12
3-propan-2-yl-2,3-dihydro-1H-indole
3-(propan-2-yl)-2,3-dihydro-1H-indole
{"intermediateNodes":[],"alternativeParents":["CHEMONTID:0002458","CHEMONTID:0003899","CHEMONTID:0002448","CHEMONTID:0004139","CHEMONTID:0004150"],"substituents":["Dihydroindole","Aralkylamine","Secondary aliphatic/aromatic amine","Benzenoid","Azacycle","Secondary amine","Organic nitrogen compound","Hydrocarbon derivat...
{"de":2,"tw":1,"jp":1,"wo":2,"ep":2,"gb":1,"ca":1,"us":8}
null
InChI=1S/C19H13F8N5O3S2/c1-3-37(34,35)15-14(29-13-6-10(17(20,21)22)7-28-32(13)15)31-9(2)12-5-4-11(8-30(12)16(31)33)36-19(26,27)18(23,24)25/h4-8H,3H2,1-2H3
ASZRMTVZJKLSCY-UHFFFAOYSA-N
CC[S](=O)(=O)C1=C(N=C2C=C(C=NN12)C(F)(F)F)N1C(C)=C2C=CC(SC(F)(F)C(F)(F)F)=CN2C1=O
C19H13F8N5O3S2
null
null
2-[3-(ethanesulfonyl)-7-(trifluoromethyl)imidazo[1,2-b]pyridazin-2-yl]-1-methyl-6-[(1,1,2,2,2-pentafluoroethyl)sulfanyl]-2H,3H-imidazo[1,5-a]pyridin-3-one
null
null
null
InChI=1S/C26H42O4S2/c1-15-19-11-17(25(19,3)4)13-21(15)29-23(27)7-9-31-32-10-8-24(28)30-22-14-18-12-20(16(22)2)26(18,5)6/h15-22H,7-14H2,1-6H3
ASZYZWRVAZGSNS-UHFFFAOYSA-N
CC1C2CC(C2(C)C)CC1OC(=O)CCSSCCC(=O)OC3CC4CC(C3C)C4(C)C
C26H42O4S2
CC1C2CC(C2(C)C)CC1OC(=O)CCSSCCC(=O)OC3CC4CC(C3C)C4(C)C
(2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl) 3-[[3-oxo-3-[(2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl)oxy]propyl]disulfanyl]propanoate
2,6,6-trimethylbicyclo[3.1.1]heptan-3-yl 3-{[3-oxo-3-({2,6,6-trimethylbicyclo[3.1.1]heptan-3-yl}oxy)propyl]disulfanyl}propanoate
null
null
null
InChI=1S/C30H34N2O4S/c1-20(11-9-10-14-24(33)36-30(2,3)4)35-28-26-25(21-15-17-23(34-5)18-16-21)27(22-12-7-6-8-13-22)37-29(26)32-19-31-28/h6-8,12-13,15-20H,9-11,14H2,1-5H3/t20-/m1/s1
ATAARRKVLYQLDG-HXUWFJFHSA-N
C[C@H](CCCCC(=O)OC(C)(C)C)OC1=C2C(=C(SC2=NC=N1)C3=CC=CC=C3)C4=CC=C(C=C4)OC
C30H34N2O4S
CC(CCCCC(=O)OC(C)(C)C)OC1=C2C(=C(SC2=NC=N1)C3=CC=CC=C3)C4=CC=C(C=C4)OC
tert-butyl (6R)-6-[5-(4-methoxyphenyl)-6-phenylthieno[2,3-d]pyrimidin-4-yl]oxyheptanoate
tert-butyl (6R)-6-{[5-(4-methoxyphenyl)-6-phenylthieno[2,3-d]pyrimidin-4-yl]oxy}heptanoate
{"alternativeParents":["CHEMONTID:0004742","CHEMONTID:0004113","CHEMONTID:0000138","CHEMONTID:0000324","CHEMONTID:0000128","CHEMONTID:0000075","CHEMONTID:0000097","CHEMONTID:0004144","CHEMONTID:0001238","CHEMONTID:0001137","CHEMONTID:0004139","CHEMONTID:0000278","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:000183...
{"us":1}
null
InChI=1S/C24H22ClF3N4O4/c1-5-14-10-21(34-4)22(36-14)15-11-17(24(26,27)28)20(9-13(15)2)35-12-16-18(25)7-6-8-19(16)32-23(33)31(3)29-30-32/h6-11H,5,12H2,1-4H3
ATABNUFAADKLBV-UHFFFAOYSA-N
CCC1=CC(OC)=C(O1)C1=CC(=C(OCC2=C(C=CC=C2Cl)N2N=NN(C)C2=O)C=C1C)C(F)(F)F
C24H22ClF3N4O4
null
null
1-(3-chloro-2-{[4-(5-ethyl-3-methoxyfuran-2-yl)-5-methyl-2-(trifluoromethyl)phenoxy]methyl}phenyl)-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C19H16ClNO4S/c20-16-8-5-14(6-9-16)18(12-19(22)23)21-26(24,25)17-10-7-13-3-1-2-4-15(13)11-17/h1-11,18,21H,12H2,(H,22,23)/t18-/m1/s1
ATAKFDOLGODADB-GOSISDBHSA-N
OC(=O)C[C@@H](N[S](=O)(=O)C1=CC2=C(C=CC=C2)C=C1)C1=CC=C(Cl)C=C1
C19H16ClNO4S
null
null
(3R)-3-(4-chlorophenyl)-3-(naphthalene-2-sulfonamido)propanoic acid
null
null
null
InChI=1S/C20H20ClF3N4O/c1-11(12-5-4-6-13(16(12)22)17(23)24)25-19(29)14-9-15(21)27-28-10-20(26-18(14)28)7-2-3-8-20/h4-6,9,11,17H,2-3,7-8,10H2,1H3,(H,25,29)/t11-/m1/s1
ATAKXGBMYCZRQG-LLVKDONJSA-N
C[C@@H](NC(=O)C1=CC(Cl)=NN2CC3(CCCC3)N=C12)C1=C(F)C(=CC=C1)C(F)F
C20H20ClF3N4O
CC(NC(=O)C1=CC(Cl)=NN2CC3(CCCC3)N=C12)C1=C(F)C(=CC=C1)C(F)F
null
6'-chloro-N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-3'H-spiro[cyclopentane-1,2'-imidazo[1,2-b]pyridazine]-8'-carboxamide
null
null
null
InChI=1S/C15H10N6O2S2/c22-21(23)11-6-7-12-13(8-11)24-15(16-12)25-14-17-19-20(18-14)9-10-4-2-1-3-5-10/h1-8H,9H2
ATANFKDVYWXWGR-UHFFFAOYSA-N
C1=CC=C(C=C1)CN2N=C(N=N2)SC3=NC4=C(S3)C=C(C=C4)[N+](=O)[O-]
C15H10N6O2S2
C1=CC=C(C=C1)CN2N=C(N=N2)SC3=NC4=C(S3)C=C(C=C4)[N+](=O)[O-]
2-(2-benzyltetrazol-5-yl)sulfanyl-6-nitro-1,3-benzothiazole
2-[(2-benzyl-2H-1,2,3,4-tetrazol-5-yl)sulfanyl]-6-nitro-1,3-benzothiazole
{"alternativeParents":["CHEMONTID:0000311","CHEMONTID:0004612","CHEMONTID:0002279","CHEMONTID:0000095","CHEMONTID:0000111","CHEMONTID:0004144","CHEMONTID:0003260","CHEMONTID:0003633","CHEMONTID:0001508","CHEMONTID:0004139","CHEMONTID:0000278","CHEMONTID:0003865","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:000360...
{"us":1,"wo":1}
null
InChI=1S/C21H26N6O5S.2C2HF3O2/c1-2-32-21(29)17(11-13-3-5-14(6-4-13)19(22)23)27-18(28)12-26-33(30,31)16-9-7-15(8-10-16)20(24)25;2*3-2(4,5)1(6)7/h3-10,17,26H,2,11-12H2,1H3,(H3,22,23)(H3,24,25)(H,27,28);2*(H,6,7)
ATAPMAAKUJBINH-UHFFFAOYSA-N
OC(=O)C(F)(F)F.OC(=O)C(F)(F)F.CCOC(=O)C(CC1=CC=C(C=C1)C(N)=N)NC(=O)CN[S](=O)(=O)C1=CC=C(C=C1)C(N)=N
C25H28F6N6O9S
null
null
ethyl 2-[2-(4-carbamimidoylbenzenesulfonamido)acetamido]-3-(4-carbamimidoylphenyl)propanoate; bis(trifluoroacetic acid)
null
null
null
InChI=1S/C13H5ClF4N4OS/c14-6-4-20-12(21-5-6)23-11-7(15)1-2-19-10(11)8-3-9(24-22-8)13(16,17)18/h1-5H
ATAQYUNQZADISC-UHFFFAOYSA-N
FC1=CC=NC(C2=NSC(=C2)C(F)(F)F)=C1OC1=NC=C(Cl)C=N1
C13H5ClF4N4OS
null
null
5-chloro-2-({4-fluoro-2-[5-(trifluoromethyl)-1,2-thiazol-3-yl]pyridin-3-yl}oxy)pyrimidine
null
null
null
InChI=1S/C35H47N5O7S/c1-22-10-11-24(32(41)38-27-18-25(34(2,3)4)19-28(31(27)45-8)39-48(9,43)44)17-29(22)46-30-20-26(36-21-37-30)16-23-12-14-40(15-13-23)33(42)47-35(5,6)7/h10-11,17-21,23,39H,12-16H2,1-9H3,(H,38,41)
ATAVPMGIVZCOMZ-UHFFFAOYSA-N
CC1=C(C=C(C=C1)C(=O)NC2=C(C(=CC(=C2)C(C)(C)C)NS(=O)(=O)C)OC)OC3=NC=NC(=C3)CC4CCN(CC4)C(=O)OC(C)(C)C
C35H47N5O7S
CC1=C(C=C(C=C1)C(=O)NC2=C(C(=CC(=C2)C(C)(C)C)NS(=O)(=O)C)OC)OC3=NC=NC(=C3)CC4CCN(CC4)C(=O)OC(C)(C)C
tert-butyl 4-[[6-[5-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoyl]-2-methylphenoxy]pyrimidin-4-yl]methyl]piperidine-1-carboxylate
tert-butyl 4-[(6-{5-[(5-tert-butyl-3-methanesulfonamido-2-methoxyphenyl)carbamoyl]-2-methylphenoxy}pyrimidin-4-yl)methyl]piperidine-1-carboxylate
null
{"cn":1,"us":4}
null
InChI=1S/C24H22ClF3N6O3S/c1-29-11-14-7-8-16(25)9-18(14)34-19(10-21(33-34)24(26,27)28)22(35)32-23-30-12-15(13-31-23)17-5-3-4-6-20(17)38(2,36)37/h3-9,12-13,19,29H,10-11H2,1-2H3,(H,30,31,32,35)
ATAZUATYCHEXRL-UHFFFAOYSA-N
CNCC1=C(C=C(Cl)C=C1)N1N=C(CC1C(=O)NC1=NC=C(C=N1)C1=C(C=CC=C1)[S](C)(=O)=O)C(F)(F)F
C24H22ClF3N6O3S
null
null
1-{5-chloro-2-[(methylamino)methyl]phenyl}-N-[5-(2-methanesulfonylphenyl)pyrimidin-2-yl]-3-(trifluoromethyl)-4,5-dihydro-1H-pyrazole-5-carboxamide
null
null
null
InChI=1S/C16H15NO4/c18-10-21-13-8-4-7-12-14(13)16(20)17(15(12)19)9-11-5-2-1-3-6-11/h1-6,8,10,12-14H,7,9H2/t12-,13+,14-/m1/s1
ATBCEDGQLKXFCE-RDMRCOCISA-N
[H][C@@]12CC=C[C@H](OC=O)[C@]1([H])C(=O)N(CC1=CC=CC=C1)C2=O
C16H15NO4
null
null
(3aR,4S,7aR)-2-benzyl-1,3-dioxo-2,3,3a,4,7,7a-hexahydro-1H-isoindol-4-yl formate
null
null
null
InChI=1S/C22H14ClF5N6O4/c1-10-6-16(14(23)7-12(10)18-30-17(22(26,27)28)19(37-18)38-20(24)25)36-9-13-11(8-29)4-3-5-15(13)34-21(35)33(2)31-32-34/h3-7,20H,9H2,1-2H3
ATBCUMNVEHZPJH-UHFFFAOYSA-N
CN1N=NN(C1=O)C1=C(COC2=C(Cl)C=C(C3=NC(=C(OC(F)F)O3)C(F)(F)F)C(C)=C2)C(=CC=C1)C#N
C22H14ClF5N6O4
null
null
2-({2-chloro-4-[5-(difluoromethoxy)-4-(trifluoromethyl)-1,3-oxazol-2-yl]-5-methylphenoxy}methyl)-3-(4-methyl-5-oxo-4,5-dihydro-1H-1,2,3,4-tetrazol-1-yl)benzonitrile
null
null
null
InChI=1S/C19H18ClFN8O2/c1-11-7-8-15(18(22-2)23-11)28-16(21)9-17(24-28)31-10-12-13(20)5-4-6-14(12)29-19(30)27(3)25-26-29/h4-9H,10H2,1-3H3,(H,22,23)
ATBFKFURGMKNQB-UHFFFAOYSA-N
CNC1=C(C=CC(C)=N1)N1N=C(OCC2=C(C=CC=C2Cl)N2N=NN(C)C2=O)C=C1F
C19H18ClFN8O2
null
null
1-{3-chloro-2-[({5-fluoro-1-[6-methyl-2-(methylamino)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/C22H19N9O3/c1-3-11-33-19-7-9-25-17(13-24)21(19)30-10-8-20(26-30)34-14-16-15(12-23)5-4-6-18(16)31-22(32)29(2)27-28-31/h4-10H,3,11,14H2,1-2H3
ATBGBXIUFPGTSC-UHFFFAOYSA-N
CCCOC1=CC=NC(C#N)=C1N1C=CC(OCC2=C(C=CC=C2C#N)N2N=NN(C)C2=O)=N1
C22H19N9O3
null
null
3-(3-{[2-cyano-6-(4-methyl-5-oxo-4,5-dihydro-1H-1,2,3,4-tetrazol-1-yl)phenyl]methoxy}-1H-pyrazol-1-yl)-4-propoxypyridine-2-carbonitrile
null
null
null
InChI=1S/C19H21NO6S2/c1-16-11-13-18(14-12-16)28(24,25)20(17-8-4-3-5-9-17)19(21)10-6-7-15-26-27(2,22)23/h3-6,8-14H,7,15H2,1-2H3/b10-6-
ATBGEAJHAFQFDQ-POHAHGRESA-N
CC1=CC=C(C=C1)[S](=O)(=O)N(C(=O)\C=C/CCO[S](C)(=O)=O)C1=CC=CC=C1
C19H21NO6S2
CC1=CC=C(C=C1)S(=O)(=O)N(C(=O)C=CCCOS(C)(=O)=O)C1=CC=CC=C1
null
(3Z)-4-[(4-methylbenzenesulfonyl)(phenyl)carbamoyl]but-3-en-1-yl methanesulfonate
null
null
null
InChI=1S/C20H22O/c21-19-13-18-17(16-9-5-2-6-10-16)11-12-20(18,19)14-15-7-3-1-4-8-15/h1-10,17-19,21H,11-14H2/t17-,18-,19+,20-/m0/s1
ATBKPZFQVFHBQS-GMSXMFRFSA-N
[H][C@@]12C[C@@H](O)[C@]1(CC1=CC=CC=C1)CC[C@H]2C1=CC=CC=C1
C20H22O
null
null
(1S,2R,5S,6R)-5-benzyl-2-phenylbicyclo[3.2.0]heptan-6-ol
null
null
null
InChI=1S/C7H18N2.4H3O3P.3Zn/c8-6-4-2-1-3-5-7-9;4*1-4(2)3;;;/h1-9H2;4*4H,(H2,1,2,3);;;
ATBNBGOTHZZXPD-UHFFFAOYSA-N
[Zn].[Zn].[Zn].NCCCCCCCN.O[PH](O)=O.O[PH](O)=O.O[PH](O)=O.O[PH](O)=O
C7H30N2O12P4Zn3
null
null
heptane-1,7-diamine tetrakis(phosphonic acid) trizinc
null
null
null
InChI=1S/C21H22N4O3/c1-4-6-16-11-19(21(27-3)22-12-16)25-10-9-20(24-25)28-13-17-15(2)7-5-8-18(17)23-14-26/h5,7-12H,4,6,13H2,1-3H3
ATBOYWROSVAHAB-UHFFFAOYSA-N
CCCC1=CC(N2C=CC(OCC3=C(C=CC=C3C)N=C=O)=N2)=C(OC)N=C1
C21H22N4O3
null
null
3-{3-[(2-isocyanato-6-methylphenyl)methoxy]-1H-pyrazol-1-yl}-2-methoxy-5-propylpyridine
null
null
null
InChI=1S/C17H13N5O/c23-17(13-7-3-4-10-18-13)21-20-16-15-9-5-11-22(15)14-8-2-1-6-12(14)19-16/h1-11H,(H,19,20)(H,21,23)
ATBPDWLCYWFKEF-UHFFFAOYSA-N
C1=CC=C2C(=C1)N=C(C3=CC=CN23)NNC(=O)C4=CC=CC=N4
C17H13N5O
O=C(NNc1nc2ccccc2n2cccc12)c1ccccn1
N'-pyrrolo[1,2-a]quinoxalin-4-ylpyridine-2-carbohydrazide
N'-{pyrrolo[1,2-a]quinoxalin-4-yl}pyridine-2-carbohydrazide
{"alternativeParents":["CHEMONTID:0000343","CHEMONTID:0001322","CHEMONTID:0000067","CHEMONTID:0003886","CHEMONTID:0002448","CHEMONTID:0000090","CHEMONTID:0004144","CHEMONTID:0001165","CHEMONTID:0004139","CHEMONTID:0004557","CHEMONTID:0000323","CHEMONTID:0000278","CHEMONTID:0003940","CHEMONTID:0004150"],"directParent":"...
null
null
InChI=1S/C21H13F6N5O3/c1-34-19-13-3-2-4-15(12(13)6-8-29-19)32-17(20(22,23)24)14(10-30-32)18(33)31-11-5-7-28-16(9-11)35-21(25,26)27/h2-10H,1H3,(H,28,31,33)
ATBQFTDNZFQBRF-UHFFFAOYSA-N
COC1=NC=CC2=C1C=CC=C2N1N=CC(C(=O)NC2=CC=NC(OC(F)(F)F)=C2)=C1C(F)(F)F
C21H13F6N5O3
null
null
1-(1-methoxyisoquinolin-5-yl)-N-[2-(trifluoromethoxy)pyridin-4-yl]-5-(trifluoromethyl)-1H-pyrazole-4-carboxamide
null
null
null
InChI=1S/C17H15BrN4OS/c1-17(8-14(23)22(2)16(20)21-17)13-7-12(18)15(24-13)11-5-3-4-10(6-11)9-19/h3-7H,8H2,1-2H3,(H2,20,21)/t17-/m0/s1
ATBSNSXYMJMDSF-KRWDZBQOSA-N
C[C@]1(CC(=O)N(C(=N1)N)C)C2=CC(=C(S2)C3=CC=CC(=C3)C#N)Br
C17H15BrN4OS
CC1(CC(=O)N(C(=N1)N)C)C2=CC(=C(S2)C3=CC=CC(=C3)C#N)Br
3-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-3-bromothiophen-2-yl]benzonitrile
3-{5-[(4S)-2-amino-1,4-dimethyl-6-oxo-1,4,5,6-tetrahydropyrimidin-4-yl]-3-bromothiophen-2-yl}benzonitrile
{"intermediateNodes":[],"alternativeParents":["CHEMONTID:0003482","CHEMONTID:0002202","CHEMONTID:0001029","CHEMONTID:0004144","CHEMONTID:0002452","CHEMONTID:0000375","CHEMONTID:0000347","CHEMONTID:0003633","CHEMONTID:0000362","CHEMONTID:0003152","CHEMONTID:0004139","CHEMONTID:0001515","CHEMONTID:0003940","CHEMONTID:000...
{"us":7}
null
InChI=1S/C22H29Cl2N7O5/c1-4-29(5-2)19(32)20(36-22(33)35-16-8-17(23)27-18(24)9-16)31-14-28(3)13-30(21(31)26-12-25)10-15-6-7-34-11-15/h8-9,15,20H,4-7,10-11,13-14H2,1-3H3/b26-21+
ATBSUCVJIONYDL-YYADALCUSA-N
CCN(CC)C(=O)C(OC(=O)OC1=CC(Cl)=NC(Cl)=C1)N1CN(C)CN(CC2CCOC2)\C1=N/C#N
C22H29Cl2N7O5
null
null
2-[(2E)-2-(cyanoimino)-5-methyl-3-[(oxolan-3-yl)methyl]-1,3,5-triazinan-1-yl]-2-({[(2,6-dichloropyridin-4-yl)oxy]carbonyl}oxy)-N,N-diethylacetamide
null
null
null
InChI=1S/C18H11ClF2N8O2/c1-27-18(30)29(26-25-27)15-4-2-3-12(19)11(15)9-31-17-14(21)8-28(24-17)16-7-23-10(6-22)5-13(16)20/h2-5,7-8H,9H2,1H3
ATBUAEDOTKZRHD-UHFFFAOYSA-N
CN1N=NN(C1=O)C1=C(COC2=NN(C=C2F)C2=CN=C(C=C2F)C#N)C(Cl)=CC=C1
C18H11ClF2N8O2
null
null
5-(3-{[2-chloro-6-(4-methyl-5-oxo-4,5-dihydro-1H-1,2,3,4-tetrazol-1-yl)phenyl]methoxy}-4-fluoro-1H-pyrazol-1-yl)-4-fluoropyridine-2-carbonitrile
null
null
null
InChI=1S/C25H26FN3O4/c1-17(2)5-12-22-23(31-3)13-6-18(25(22)32-4)7-14-24(30)33-16-21-15-27-28-29(21)20-10-8-19(26)9-11-20/h5-11,13-15H,12,16H2,1-4H3/b14-7+
ATBVEFUKLFMMKS-VGOFMYFVSA-N
COC1=C(CC=C(C)C)C(OC)=C(\C=C\C(=O)OCC2=CN=NN2C2=CC=C(F)C=C2)C=C1
C25H26FN3O4
null
null
[1-(4-fluorophenyl)-1H-1,2,3-triazol-5-yl]methyl (2E)-3-[2,4-dimethoxy-3-(3-methylbut-2-en-1-yl)phenyl]prop-2-enoate
null
null
null
InChI=1S/C28H28ClFN8O4/c1-35-7-15-9-37(10-16(15)8-35)22-5-21(19(29)6-32-22)34-23(39)12-38-11-18(24-27(38)33-13-36(2)28(24)42)14-3-17(26(31)41)25(40)20(30)4-14/h3-6,11,13,15-16,40H,7-10,12H2,1-2H3,(H2,31,41)(H,32,34,39)
ATBVXGWYVPWCHW-UHFFFAOYSA-N
CN1CC2CN(CC2C1)C1=CC(NC(=O)CN2C=C(C3=C2N=CN(C)C3=O)C2=CC(C(N)=O)=C(O)C(F)=C2)=C(Cl)C=N1
C28H28ClFN8O4
CN1CC2CN(CC2C1)C3=NC=C(C(=C3)NC(=O)CN4C=C(C5=C4N=CN(C5=O)C)C6=CC(=C(C(=C6)F)O)C(=O)N)Cl
5-[7-[2-[[5-chloro-2-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)pyridin-4-yl]amino]-2-oxoethyl]-3-methyl-4-oxopyrrolo[2,3-d]pyrimidin-5-yl]-3-fluoro-2-hydroxybenzamide
5-(7-{[(5-chloro-2-{5-methyl-octahydropyrrolo[3,4-c]pyrrol-2-yl}pyridin-4-yl)carbamoyl]methyl}-3-methyl-4-oxo-3H,4H,7H-pyrrolo[2,3-d]pyrimidin-5-yl)-3-fluoro-2-hydroxybenzamide
null
null
null
InChI=1S/C29H26N2O3/c1-22-11-8-9-17-26(22)31-19-18-30-29(31)28(33)25(24-15-6-3-7-16-24)21-27(32)34-20-10-14-23-12-4-2-5-13-23/h2-19,25H,20-21H2,1H3/b14-10+/t25-/m1/s1
ATCBILZVANEHDR-AYBZRGJXSA-N
CC1=C(C=CC=C1)N1C=CN=C1C(=O)[C@H](CC(=O)OC\C=C\C1=CC=CC=C1)C1=CC=CC=C1
C29H26N2O3
null
null
(2E)-3-phenylprop-2-en-1-yl (3R)-4-[1-(2-methylphenyl)-1H-imidazol-2-yl]-4-oxo-3-phenylbutanoate
null
null
null
InChI=1S/C17H13ClFN3O2/c1-3-4-11-7-12(5-6-13(11)18)16-21-22(17(23)24-16)15-10(2)8-20-9-14(15)19/h3-9H,1-2H3/b4-3-
ATCHQKIZKIYGQS-ARJAWSKDSA-N
C\C=C/C1=C(Cl)C=CC(=C1)C1=NN(C(=O)O1)C1=C(F)C=NC=C1C
C17H13ClFN3O2
CC=CC1=C(Cl)C=CC(=C1)C1=NN(C(=O)O1)C1=C(F)C=NC=C1C
null
5-{4-chloro-3-[(1Z)-prop-1-en-1-yl]phenyl}-3-(3-fluoro-5-methylpyridin-4-yl)-2,3-dihydro-1,3,4-oxadiazol-2-one
null
null
null
InChI=1S/2C18H15P.2C12H9ClN3S2.Ru/c2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;2*13-9-3-5-10(6-4-9)15-12(17)16-14-8-11-2-1-7-18-11;/h2*1-15H;2*1-8,15H;/q;;2*-1;+2
ATCJBGQUUKSFPJ-UHFFFAOYSA-N
ClC1=CC=C(NC2=[S][Ru++]3([S]=C(NC4=CC=C(Cl)C=C4)[N-]3N=CC3=CC=CS3)([N-]2N=CC2=CC=CS2)([P](C2=CC=CC=C2)(C2=CC=CC=C2)C2=CC=CC=C2)[P](C2=CC=CC=C2)(C2=CC=CC=C2)C2=CC=CC=C2)C=C1
C60H48Cl2N6P2RuS4
null
null
null
null
null
null
InChI=1S/C25H29N5O6/c1-4-7-15-10-19(29(2)28-15)24(33)27-16-11-20(23(32)26-12-22(31)35-3)30(13-16)25(34)18-14-36-21-9-6-5-8-17(18)21/h5-6,8-10,14,16,20H,4,7,11-13H2,1-3H3,(H,26,32)(H,27,33)/t16-,20+/m1/s1
ATCOPSAEOWYJHZ-UZLBHIALSA-N
CCCC1=NN(C)C(=C1)C(=O)N[C@@H]1C[C@H](N(C1)C(=O)C1=COC2=CC=CC=C12)C(=O)NCC(=O)OC
C25H29N5O6
CCCc1cc(C(=O)N[C@@H]2C[C@@H](C(=O)NCC(=O)OC)N(C(=O)c3coc4ccccc34)C2)n(C)n1
methyl 2-[[(2S,4R)-1-(1-benzofuran-3-carbonyl)-4-[(2-methyl-5-propylpyrazole-3-carbonyl)amino]pyrrolidine-2-carbonyl]amino]acetate
methyl 2-{[(2S,4R)-1-(1-benzofuran-3-carbonyl)-4-(1-methyl-3-propyl-1H-pyrazole-5-amido)pyrrolidin-2-yl]formamido}acetate
{"alternativeParents":["CHEMONTID:0004322","CHEMONTID:0000394","CHEMONTID:0001189","CHEMONTID:0002309","CHEMONTID:0000301","CHEMONTID:0002256","CHEMONTID:0004207","CHEMONTID:0004817","CHEMONTID:0003023","CHEMONTID:0004759","CHEMONTID:0002448","CHEMONTID:0001664","CHEMONTID:0003416","CHEMONTID:0004144","CHEMONTID:000166...
null
null
InChI=1S/C11H9ClN2OS/c1-6-9(13-11(16)14-10(6)15)7-4-2-3-5-8(7)12/h2-5H,1H3,(H2,13,14,15,16)
ATCPFGGJPIDSDG-UHFFFAOYSA-N
CC1=C(NC(=S)NC1=O)C1=C(Cl)C=CC=C1
C11H9ClN2OS
null
null
6-(2-chlorophenyl)-5-methyl-2-sulfanylidene-1,2,3,4-tetrahydropyrimidin-4-one
null
null
null
InChI=1S/C14H14ClFN4OS3/c15-9-5-10(16)11(18(12(9)22)6-8-7-21-8)17-13-19-3-1-2-4-20(19)14(23)24-13/h5,8H,1-4,6-7H2
ATCRWFIZGSIXDD-UHFFFAOYSA-N
FC1=C(N=C2SC(=S)N3CCCCN23)N(CC2CO2)C(=S)C(Cl)=C1
C14H14ClFN4OS3
null
null
3-chloro-5-fluoro-1-[(oxiran-2-yl)methyl]-6-({3-sulfanylidene-hexahydro-[1,3,4]thiadiazolo[3,4-a]pyridazin-1-ylidene}amino)-1,2-dihydropyridine-2-thione
null
null
null
InChI=1S/C21H26Si2/c1-22(2,3)21-19-13-8-7-10-17(19)16-23(15-9-14-20(21)23)18-11-5-4-6-12-18/h4-8,10-13H,9,14-16H2,1-3H3
ATCUXCJJUYVGCC-UHFFFAOYSA-N
C[Si](C)(C)C1=C2CCC[Si]2(CC3=CC=CC=C31)C4=CC=CC=C4
C21H26Si2
C[Si](C)(C)C1=C2CCC[Si]2(CC3=CC=CC=C31)C4=CC=CC=C4
trimethyl-(4-phenyl-1,2,3,5-tetrahydrosilolo[1,2-b][2]benzosilin-10-yl)silane
3-phenyl-8-(trimethylsilyl)-3-silatricyclo[7.4.0.0³,⁷]trideca-1(13),7,9,11-tetraene
null
null
null
InChI=1S/C29H40N8O6S2/c1-14(2)10-17-25(40)33-16(7-8-21(30)38)28-35-18(13-45-28)24(39)31-11-22-32-19(12-44-22)26(41)36-23(15(3)4)29(43)37-9-5-6-20(37)27(42)34-17/h12-17,20,23H,5-11H2,1-4H3,(H2,30,38)(H,31,39)(H,33,40)(H,34,42)(H,36,41)/t16-,17-,20-,23-/m0/s1
ATCVYMAKQRUVDS-OSAZLGQLSA-N
CC(C)C[C@H]1C(=O)N[C@H](C2=NC(=CS2)C(=O)NCC3=NC(=CS3)C(=O)N[C@H](C(=O)N4CCC[C@H]4C(=O)N1)C(C)C)CCC(=O)N
C29H40N8O6S2
CC(C)CC1C(=O)NC(C2=NC(=CS2)C(=O)NCC3=NC(=CS3)C(=O)NC(C(=O)N4CCCC4C(=O)N1)C(C)C)CCC(=O)N
3-[(11S,17S,20S,23S)-20-(2-methylpropyl)-2,9,12,18,21-pentaoxo-11-propan-2-yl-6,25-dithia-3,10,13,19,22,27,28-heptazatetracyclo[22.2.1.15,8.013,17]octacosa-1(26),5(28),7,24(27)-tetraen-23-yl]propanamide
3-[(11S,17S,20S,23S)-20-(2-methylpropyl)-2,9,12,18,21-pentaoxo-11-(propan-2-yl)-6,25-dithia-3,10,13,19,22,27,28-heptaazatetracyclo[22.2.1.1⁵,⁸.0¹³,¹⁷]octacosa-1(26),5(28),7,24(27)-tetraen-23-yl]propanamide
{"alternativeParents":["CHEMONTID:0000064","CHEMONTID:0000060","CHEMONTID:0002007","CHEMONTID:0004817","CHEMONTID:0000331","CHEMONTID:0000218","CHEMONTID:0004144","CHEMONTID:0001664","CHEMONTID:0000160","CHEMONTID:0001663","CHEMONTID:0001662","CHEMONTID:0004139","CHEMONTID:0004557","CHEMONTID:0000278","CHEMONTID:000394...
{"ep":13,"us":11,"wo":7}
DOLASTATIN 3
InChI=1S/C17H19ClFN3O2S/c1-9(2)15-16(23)22(17(25)21-20-15)13-8-14(11(18)7-12(13)19)24-10-5-3-4-6-10/h7-10H,3-6H2,1-2H3,(H,21,25)
ATCYHFFISHDTSO-UHFFFAOYSA-N
CC(C)C1=NNC(=S)N(C1=O)C1=CC(OC2CCCC2)=C(Cl)C=C1F
C17H19ClFN3O2S
null
null
4-[4-chloro-5-(cyclopentyloxy)-2-fluorophenyl]-6-(propan-2-yl)-3-sulfanylidene-2,3,4,5-tetrahydro-1,2,4-triazin-5-one
null
{"jp":1}
null
InChI=1S/C17H20Cl2N4O5/c1-2-3-4-5-7-28-15(24)13-11(18)9-12(19)14(20-13)23-16(25)21-6-8-27-10-22(21)17(23)26/h9H,2-8,10H2,1H3
ATDKFKZWTMJDEZ-UHFFFAOYSA-N
CCCCCCOC(=O)C1=NC(N2C(=O)N3CCOCN3C2=O)=C(Cl)C=C1Cl
C17H20Cl2N4O5
null
null
hexyl 3,5-dichloro-6-{1,3-dioxo-hexahydro-[1,2,4]triazolo[1,2-c][1,3,4]oxadiazin-2-yl}pyridine-2-carboxylate
null
null
null
InChI=1S/C19H17ClF2N2O4S2/c1-5-24-16(25)13(14(9(3)23-24)28-19(26)27-4)12-11-7-10(20)6-8(2)15(11)29-17(12)30-18(21)22/h6-7,18H,5H2,1-4H3
ATDMLUCXCHSRMY-UHFFFAOYSA-N
CCN1N=C(C)C(OC(=O)OC)=C(C2=C(SC(F)F)SC3=C(C)C=C(Cl)C=C23)C1=O
C19H17ClF2N2O4S2
null
null
5-{5-chloro-2-[(difluoromethyl)sulfanyl]-7-methyl-1-benzothiophen-3-yl}-1-ethyl-3-methyl-6-oxo-1,6-dihydropyridazin-4-yl methyl carbonate
null
null
null
InChI=1S/C10H7F3N6O3/c1-20-6-2-4(18-21-6)5-3-14-7(17-16-5)8-15-9(22-19-8)10(11,12)13/h3,6H,2H2,1H3
ATDQGPPWRHSRKE-UHFFFAOYSA-N
COC1CC(=NO1)C1=NN=C(N=C1)C1=NOC(=N1)C(F)(F)F
C10H7F3N6O3
null
null
6-(5-methoxy-4,5-dihydro-1,2-oxazol-3-yl)-3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-1,2,4-triazine
null
null
null
InChI=1S/C82H99N19O18S5/c1-16-33(3)56-72(115)87-35(5)65(108)84-34(4)64(107)85-37(7)67(110)101-82-25-24-48(75-95-52(29-121-75)68(111)86-36(6)66(109)92-49(63(83)106)26-42-18-20-43(21-19-42)80(12,13)14)90-61(82)51-28-122-76(93-51)58(40(10)119-78(117)50-27-45(38(8)102)44-22-23-47(88-56)60(105)59(44)89-50)99-69(112)53-31-12...
ATDSHXOTUJIMOG-NSHUAPTESA-N
[H][C@]12CSC(=N1)\C(NC(=O)C(NC(=O)C1=CSC(=N1)[C@@]13CCC(=N[C@]1([H])C1=CSC(=N1)[C@@]([H])(NC(=O)C1=CSC(=N1)[C@@]([H])(NC2=O)[C@](C)(O)[C@@H](C)O)[C@@H](C)OC(=O)C1=CC([C@H](C)O)=C2C=C[C@@H](NC([C@@H](C)CC)C(=O)N[C@@H](C)C(=O)NC(=C)C(=O)N[C@@H](C)C(=O)N3)C([H])(O)C2=N1)C1=NC(=CS1)C(=O)NC(=C)C(=O)N[C@H](CC1=CC=C(C=C1)C(C)...
C82H99N19O18S5
null
null
2-({2-[(1R,11Z,15S,18S,25S,26R,35R,40S,46S,53S)-37-[(2S)-butan-2-yl]-18-[(2S,3R)-2,3-dihydroxybutan-2-yl]-11-ethylidene-59-hydroxy-8-[(1R)-1-hydroxyethyl]-60-[(1S)-1-hydroxyethyl]-26,40,46-trimethyl-43-methylidene-6,9,16,23,28,38,41,44,47-nonaoxo-27-oxa-3,13,20,56-tetrathia-7,10,17,24,30,36,39,42,45,48,52,58,62,63,64-p...
null
null
null
InChI=1S/C12H14INO4S/c1-18-12(15)10-6-4-8-14(10)19(16,17)11-7-3-2-5-9(11)13/h2-3,5,7,10H,4,6,8H2,1H3/t10-/m0/s1
ATDSOIALWVEWKI-JTQLQIEISA-N
COC(=O)[C@@H]1CCCN1[S](=O)(=O)C1=C(I)C=CC=C1
C12H14INO4S
null
null
methyl (2S)-1-(2-iodobenzenesulfonyl)pyrrolidine-2-carboxylate
null
null
null
InChI=1S/C29H32O7/c1-31-28(30)26-24(33-18-21-12-6-3-7-13-21)25(34-19-22-14-8-4-9-15-22)27(29(32-2)36-26)35-20-23-16-10-5-11-17-23/h3-17,24-27,29H,18-20H2,1-2H3/t24-,25+,26+,27-,29-/m1/s1
ATDWPIKETLLHRS-YDDKNALCSA-N
CO[C@@H]1O[C@@H]([C@H](OCC2=CC=CC=C2)[C@H](OCC2=CC=CC=C2)[C@H]1OCC1=CC=CC=C1)C(=O)OC
C29H32O7
COC1OC(C(OCC2=CC=CC=C2)C(OCC2=CC=CC=C2)C1OCC1=CC=CC=C1)C(=O)OC
null
methyl (2S,3R,4S,5R,6R)-3,4,5-tris(benzyloxy)-6-methoxyoxane-2-carboxylate
null
null
null
InChI=1S/C19H26N4O5S/c1-4-23-17(25)14(10-20-23)16(24)15-18(26)22(11-13-8-6-5-7-9-13)19(12(2)21-15)29(3,27)28/h10,13,25H,4-9,11H2,1-3H3
ATDZMADUBTUAEV-UHFFFAOYSA-N
CCN1N=CC(C(=O)C2=NC(C)=C(N(CC3CCCCC3)C2=O)[S](C)(=O)=O)=C1O
C19H26N4O5S
null
null
1-(cyclohexylmethyl)-3-(1-ethyl-5-hydroxy-1H-pyrazole-4-carbonyl)-6-methanesulfonyl-5-methyl-1,2-dihydropyrazin-2-one
null
null
null
InChI=1S/C24H22N3S.HI/c1-26-21(16-15-20-12-6-7-14-22(20)26)13-8-9-17-25-24-27(2)23(18-28-24)19-10-4-3-5-11-19;/h3-18H,1-2H3;1H/q+1;/p-1
ATEIXLFEVGZICQ-UHFFFAOYSA-M
[I-].CN1C(SC=C1C1=CC=CC=C1)=NC=CC=CC1=[N+](C)C2=C(C=CC=C2)C=C1
C24H22IN3S
null
null
1-methyl-2-{4-[(3-methyl-4-phenyl-2,3-dihydro-1,3-thiazol-2-ylidene)amino]buta-1,3-dien-1-yl}quinolin-1-ium iodide
null
null
null
InChI=1S/C18H15ClF5NOS/c1-2-27(26)14-10-25-9-13(19)15(14)16(7-8-16)11-3-5-12(6-4-11)17(20,21)18(22,23)24/h3-6,9-10H,2,7-8H2,1H3
ATENNJBNCMSLIP-UHFFFAOYSA-N
CC[S](=O)C1=CN=CC(Cl)=C1C1(CC1)C1=CC=C(C=C1)C(F)(F)C(F)(F)F
C18H15ClF5NOS
null
null
3-chloro-5-(ethanesulfinyl)-4-{1-[4-(1,1,2,2,2-pentafluoroethyl)phenyl]cyclopropyl}pyridine
null
null
null
InChI=1S/C36H53N3O/c1-27(2)32-14-10-15-33(28(3)4)34(32)30-16-21-38(22-17-30)20-9-8-13-31-25-36(35(40)37-31)18-23-39(24-19-36)26-29-11-6-5-7-12-29/h5-7,10-12,14-15,27-28,30-31H,8-9,13,16-26H2,1-4H3,(H,37,40)
ATEORQAEEDILBF-UHFFFAOYSA-N
CC(C)C1=CC=CC(C(C)C)=C1C1CCN(CCCCC2CC3(CCN(CC4=CC=CC=C4)CC3)C(=O)N2)CC1
C36H53N3O
null
null
8-benzyl-3-(4-{4-[2,6-bis(propan-2-yl)phenyl]piperidin-1-yl}butyl)-2,8-diazaspiro[4.5]decan-1-one
null
null
null
InChI=1S/C9H14N2O2/c1-9(2)7-5-3-4-6(13-12-5)8(7)10-11-9/h5-8H,3-4H2,1-2H3
ATEPDMVTTCEKCM-UHFFFAOYSA-N
CC1(C)N=NC2C1C1CCC2OO1
C9H14N2O2
CC1(C)N=NC2C1C1CCC2OO1
null
5,5-dimethyl-8,9-dioxa-3,4-diazatricyclo[5.2.2.0²,⁶]undec-3-ene
null
null
null
InChI=1S/C27H25F2N7O3S/c1-36(2)8-9-39-23-13-20-17(12-22(23)38-3)25(31-14-30-20)35-27-34-19-7-5-16(11-24(19)40-27)32-26(37)33-21-10-15(28)4-6-18(21)29/h4-7,10-14H,8-9H2,1-3H3,(H2,32,33,37)(H,30,31,34,35)
ATEPXJQBYSOQET-UHFFFAOYSA-N
COC1=CC2=C(C=C1OCCN(C)C)N=CN=C2NC1=NC2=CC=C(NC(=O)NC3=C(F)C=CC(F)=C3)C=C2S1
C27H25F2N7O3S
CN(C)CCOC1=C(C=C2C(=C1)N=CN=C2NC3=NC4=C(S3)C=C(C=C4)NC(=O)NC5=C(C=CC(=C5)F)F)OC
1-(2,5-difluorophenyl)-3-[2-[[7-[2-(dimethylamino)ethoxy]-6-methoxyquinazolin-4-yl]amino]-1,3-benzothiazol-6-yl]urea
1-(2,5-difluorophenyl)-3-[2-({7-[2-(dimethylamino)ethoxy]-6-methoxyquinazolin-4-yl}amino)-1,3-benzothiazol-6-yl]urea
{"intermediateNodes":["CHEMONTID:0000485"],"alternativeParents":["CHEMONTID:0001935","CHEMONTID:0000311","CHEMONTID:0000138","CHEMONTID:0000128","CHEMONTID:0001262","CHEMONTID:0001100","CHEMONTID:0004003","CHEMONTID:0001031","CHEMONTID:0003886","CHEMONTID:0004144","CHEMONTID:0002239","CHEMONTID:0000517","CHEMONTID:0004...
{"jp":1,"wo":1,"us":2}
null
InChI=1S/C20H13BrClF5N4O2S/c1-3-34(33)18-16(29-15-7-14(22)13(21)9-31(15)18)30(2)17(32)10-4-5-12(11(6-10)8-28)19(23,24)20(25,26)27/h4-7,9H,3H2,1-2H3
ATERHGFSWBXKMQ-UHFFFAOYSA-N
CC[S](=O)C1=C(N=C2C=C(Cl)C(Br)=CN12)N(C)C(=O)C1=CC(C#N)=C(C=C1)C(F)(F)C(F)(F)F
C20H13BrClF5N4O2S
null
null
N-[6-bromo-7-chloro-3-(ethanesulfinyl)imidazo[1,2-a]pyridin-2-yl]-3-cyano-N-methyl-4-(1,1,2,2,2-pentafluoroethyl)benzamide
null
null
null
InChI=1S/C19H21NO2/c1-13-8-6-7-11-19(13)15-10-5-4-9-14(15)17(21)20-16(19)12-22-18(20,2)3/h4-5,7-11,16H,6,12H2,1-3H3/t16-,19-/m0/s1
ATERTLLDALIUTF-LPHOPBHVSA-N
[H][C@@]12COC(C)(C)N1C(=O)C1=CC=CC=C1[C@@]21C=CCC=C1C
C19H21NO2
null
null
(10S,10aR)-2',3,3-trimethyl-1,3,5,10a-tetrahydrospiro[[1,3]oxazolo[3,4-b]isoquinoline-10,1'-cyclohexane]-2',5'-dien-5-one
null
null
null
InChI=1S/C24H20F3N7O5/c1-4-36-18-7-5-6-17(34-23(35)33(3)31-32-34)16(18)13-37-19-9-15(10-28)20(8-14(19)2)38-21-11-30-22(12-29-21)39-24(25,26)27/h5-9,11-12H,4,13H2,1-3H3
ATESJEJSZNSVKY-UHFFFAOYSA-N
CCOC1=CC=CC(N2N=NN(C)C2=O)=C1COC1=CC(C#N)=C(OC2=NC=C(OC(F)(F)F)N=C2)C=C1C
C24H20F3N7O5
null
null
5-{[2-ethoxy-6-(4-methyl-5-oxo-4,5-dihydro-1H-1,2,3,4-tetrazol-1-yl)phenyl]methoxy}-4-methyl-2-{[5-(trifluoromethoxy)pyrazin-2-yl]oxy}benzonitrile
null
null
null
InChI=1S/C31H32ClN3OSi/c1-37(2,3)17-13-24-18-26-20-29(35-16-15-34-31(36)28(19-24)30(26)35)25-8-4-23(5-9-25)21-33-14-12-22-6-10-27(32)11-7-22/h4-11,18-20,33H,12,14-16,21H2,1-3H3,(H,34,36)
ATEVEWCUDSHPPP-UHFFFAOYSA-N
C[Si](C)(C)C#CC1=CC2=C3N(CCNC2=O)C(=CC3=C1)C1=CC=C(CNCCC2=CC=C(Cl)C=C2)C=C1
C31H32ClN3OSi
null
null
2-[4-({[2-(4-chlorophenyl)ethyl]amino}methyl)phenyl]-6-[2-(trimethylsilyl)ethynyl]-1,10-diazatricyclo[6.4.1.0⁴,¹³]trideca-2,4,6,8(13)-tetraen-9-one
null
null
null
InChI=1S/C19H16ClF3N2O2/c1-2-9-25-16-11-14(20)5-6-15(16)24-17(26)18(25,19(21,22)23)8-3-4-13-7-10-27-12-13/h2-7,10-12H,1,8-9H2,(H,24,26)/b4-3+
ATEWNQIRIGEGJN-ONEGZZNKSA-N
FC(F)(F)C1(C\C=C\C2=COC=C2)N(CC=C)C2=CC(Cl)=CC=C2NC1=O
C19H16ClF3N2O2
null
null
6-chloro-3-[(2E)-3-(furan-3-yl)prop-2-en-1-yl]-4-(prop-2-en-1-yl)-3-(trifluoromethyl)-1,2,3,4-tetrahydroquinoxalin-2-one
null
null
null
InChI=1S/C13H5ClF4N4O2S/c14-7-2-1-3-8(23-11-19-4-6(15)5-20-11)9(7)24-12-21-10(22-25-12)13(16,17)18/h1-5H
ATEYZLJQWYBOLL-UHFFFAOYSA-N
FC1=CN=C(OC2=C(OC3=NC(=NS3)C(F)(F)F)C(Cl)=CC=C2)N=C1
C13H5ClF4N4O2S
null
null
2-(3-chloro-2-{[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]oxy}phenoxy)-5-fluoropyrimidine
null
null
null
InChI=1S/C59H36N4O/c60-37-38-28-30-41(31-29-38)43-16-11-17-44(36-43)57-61-56(42-34-32-40(33-35-42)39-14-3-1-4-15-39)62-58(63-57)50-24-12-22-48-46-20-7-9-25-51(46)59(54(48)50,45-18-5-2-6-19-45)52-26-13-23-49-47-21-8-10-27-53(47)64-55(49)52/h1-36H
ATEZIMNUDMQSHZ-UHFFFAOYSA-N
N#CC1=CC=C(C=C1)C1=CC=CC(=C1)C1=NC(=NC(=N1)C1=CC=C(C=C1)C1=CC=CC=C1)C1=C2C(=CC=C1)C1=CC=CC=C1C2(C1=CC=CC=C1)C1=C2OC3=CC=CC=C3C2=CC=C1
C59H36N4O
null
null
3'-(4-{[1,1'-biphenyl]-4-yl}-6-(9-{8-oxatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaen-6-yl}-9-phenyl-9H-fluoren-1-yl)-1,3,5-triazin-2-yl)-[1,1'-biphenyl]-4-carbonitrile
null
null
null
InChI=1S/C20H18BrF3N4O2/c1-12(27-19(29)14-5-3-4-6-15(14)20(22,23)24)18(30-2)13-7-8-17(16(21)9-13)28-11-25-10-26-28/h3-12,18H,1-2H3,(H,27,29)
ATFDODGTWZYMLI-UHFFFAOYSA-N
COC(C(C)NC(=O)C1=C(C=CC=C1)C(F)(F)F)C1=CC(Br)=C(C=C1)N1C=NC=N1
C20H18BrF3N4O2
null
null
N-{1-[3-bromo-4-(1H-1,2,4-triazol-1-yl)phenyl]-1-methoxypropan-2-yl}-2-(trifluoromethyl)benzamide
null
null
null
InChI=1S/C14H18N4O3/c1-4-11(19)21-13-9(3)8(2)12(20)18(13)14-16-15-7-17(14)10-5-6-10/h7,10,13H,4-6H2,1-3H3
ATFDWPUCGYNOLX-UHFFFAOYSA-N
CCC(=O)OC1N(C(=O)C(C)=C1C)C1=NN=CN1C1CC1
C14H18N4O3
null
null
1-(4-cyclopropyl-4H-1,2,4-triazol-3-yl)-3,4-dimethyl-5-oxo-2,5-dihydro-1H-pyrrol-2-yl propanoate
null
null
null
InChI=1S/C20H29N2O.ClH/c1-3-14-13-22(2)10-8-17-16-6-4-5-7-18(16)21-20(17)19(22)12-15(14)9-11-23;/h4-7,14-15,19,21,23H,3,8-13H2,1-2H3;1H/q+1;/p-1/t14-,15-,19+,22+;/m0./s1
ATFJRKZNRFUGOL-GTGUKHTRSA-M
[Cl-].[H][C@]12C[C@H](CCO)[C@@H](CC)C[N@@+]1(C)CCC1=C2NC2=CC=CC=C12
C20H29ClN2O
null
null
(2R,3R,5R,12bR)-3-ethyl-2-(2-hydroxyethyl)-5-methyl-1H,2H,3H,4H,5H,6H,7H,12H,12bH-indolo[2,3-a]quinolizin-5-ium chloride
null
null
null
InChI=1S/C15H12F2N4O3S/c1-22-8-5-19-14(20-6-8)24-12-9(13(16)17)3-4-18-11(12)10-7-25-15(21-10)23-2/h3-7,13H,1-2H3
ATFKSJDXFDVKHG-UHFFFAOYSA-N
COC1=NC(=CS1)C1=C(OC2=NC=C(OC)C=N2)C(=CC=N1)C(F)F
C15H12F2N4O3S
null
null
2-{[4-(difluoromethyl)-2-(2-methoxy-1,3-thiazol-4-yl)pyridin-3-yl]oxy}-5-methoxypyrimidine
null
null
null
InChI=1S/C15H16N2O4/c18-13(16-21)7-4-8-17-14(19)10-12(15(17)20)9-11-5-2-1-3-6-11/h1-3,5-6,9,21H,4,7-8,10H2,(H,16,18)/b12-9+
ATFSHRCFTWALEY-FMIVXFBMSA-N
C1/C(=C\C2=CC=CC=C2)/C(=O)N(C1=O)CCCC(=O)NO
C15H16N2O4
C1C(=CC2=CC=CC=C2)C(=O)N(C1=O)CCCC(=O)NO
4-[(3E)-3-benzylidene-2,5-dioxopyrrolidin-1-yl]-N-hydroxybutanamide
4-[(3E)-2,5-dioxo-3-(phenylmethylidene)pyrrolidin-1-yl]-N-hydroxybutanamide
null
null
null
InChI=1S/C16H18Br2N2O3/c1-8-5-11(17)15(12(18)6-8)23-14-10(3)19-20(4)13(14)16-21-7-9(2)22-16/h5-6,9,16H,7H2,1-4H3
ATFSZQHZMVYUJM-UHFFFAOYSA-N
CC1COC(O1)C1=C(OC2=C(Br)C=C(C)C=C2Br)C(C)=NN1C
C16H18Br2N2O3
null
null
4-(2,6-dibromo-4-methylphenoxy)-1,3-dimethyl-5-(4-methyl-1,3-dioxolan-2-yl)-1H-pyrazole
null
null
null
InChI=1S/C15H27FP3.C5H5.10CO.Ru.2W/c1-13(2,3)10(17)19(16)11(14(4,5)6)18-12(19)15(7,8)9;1-2-4-5-3-1;10*1-2;;;/h1-9H3;1-5H;;;;;;;;;;;;;/q2*-1;;;;;;;;;;;;;+2
ATFXDLVYYRYDAM-UHFFFAOYSA-N
[Ru]12345678[C]9(=[P](F)([C]1(C(C)(C)C)=[P]29[W++](C#[O])(C#[O])(C#[O])(C#[O])C#[O])C(C(C)(C)C)=[P-]3[W](C#[O])(C#[O])(C#[O])(C#[O])C#[O])C(C)(C)C.[CH]41=[CH]5[CH]6=[CH]7[CH-]81
C30H32FO10P3RuW2
null
null
pentakis(hydroxymethyl)({3',5',7'-tri-tert-butyl-4'-fluoro-2'-[pentakis(hydroxymethyl)tungstenio]-2',4'λ⁵,6'λ⁵-triphospha-1-ruthenaspiro[pentacyclo[2.2.0.0¹,³.0¹,⁵.0²,⁶]hexane-1,1'-tetracyclo[3.2.0.0¹,⁶.0⁴,⁷]heptane]-2,2',4,4',6'-pentaene-2',6-diuid-6'-yl})tungstenbis(ylium)
null
null
null
InChI=1S/2C16H14N2O4.Mg/c2*1-12(19)17(13-8-4-2-5-9-13)18(15(20)16(21)22)14-10-6-3-7-11-14;/h2*2-11H,1H3,(H,21,22);
ATGBRFRAYMLIDY-UHFFFAOYSA-N
[Mg].CC(=O)N(N(C(=O)C(O)=O)C1=CC=CC=C1)C1=CC=CC=C1.CC(=O)N(N(C(=O)C(O)=O)C1=CC=CC=C1)C1=CC=CC=C1
C32H28MgN4O8
null
null
bis(2-(N,N'-diphenylacetohydrazido)-2-oxoacetic acid) magnesium
null
null
null
InChI=1S/C19H26N2O4S/c1-19(2,3)25-18(22)20-12-13-21-26(23,24)14-11-16-9-6-8-15-7-4-5-10-17(15)16/h4-10,21H,11-14H2,1-3H3,(H,20,22)
ATGDCDUGGGRBNQ-UHFFFAOYSA-N
CC(C)(C)OC(=O)NCCNS(=O)(=O)CCC1=CC=CC2=CC=CC=C21
C19H26N2O4S
CC(C)(C)OC(=O)NCCNS(=O)(=O)CCC1=CC=CC2=CC=CC=C21
tert-butyl N-[2-(2-naphthalen-1-ylethylsulfonylamino)ethyl]carbamate
tert-butyl N-{2-[2-(naphthalen-1-yl)ethanesulfonamido]ethyl}carbamate
null
null
null
InChI=1S/C16H14F4N4O3/c1-2-21-13(24-26-14(25)8-3-4-8)10-6-5-9(7-11(10)17)12-22-15(27-23-12)16(18,19)20/h5-8H,2-4H2,1H3,(H,21,24)
ATGFFNSEKNQHGS-UHFFFAOYSA-N
CCNC(=NOC(=O)C1CC1)C1=C(F)C=C(C=C1)C1=NOC(=N1)C(F)(F)F
C16H14F4N4O3
null
null
[(ethylamino)({2-fluoro-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl})methylidene]amino cyclopropanecarboxylate
null
null
null
InChI=1S/C13H6Cl3N3O/c14-9-3-1-7(5-10(9)15)12-18-13(20-19-12)8-2-4-11(16)17-6-8/h1-6H
ATGHVGQQJVWCQQ-UHFFFAOYSA-N
ClC1=NC=C(C=C1)C1=NC(=NO1)C1=CC(Cl)=C(Cl)C=C1
C13H6Cl3N3O
C1=CC(=C(C=C1C2=NOC(=N2)C3=CN=C(C=C3)Cl)Cl)Cl
5-(6-chloropyridin-3-yl)-3-(3,4-dichlorophenyl)-1,2,4-oxadiazole
2-chloro-5-[3-(3,4-dichlorophenyl)-1,2,4-oxadiazol-5-yl]pyridine
{"alternativeParents":["CHEMONTID:0002564","CHEMONTID:0004532","CHEMONTID:0001030","CHEMONTID:0004144","CHEMONTID:0004140","CHEMONTID:0004139","CHEMONTID:0004557","CHEMONTID:0000323","CHEMONTID:0000278","CHEMONTID:0001516","CHEMONTID:0004150"],"directParent":"CHEMONTID:0004354","intermediateNodes":["CHEMONTID:0002924"]...
null
null
InChI=1S/C21H18Cl2N4O2/c22-18-6-1-15(11-19(18)23)13-25-20(28)16-2-4-17(5-3-16)27-21(29)26-12-14-7-9-24-10-8-14/h1-11H,12-13H2,(H,25,28)(H2,26,27,29)
ATGIINVQNNVWGQ-UHFFFAOYSA-N
C1=CC(=CC=C1C(=O)NCC2=CC(=C(C=C2)Cl)Cl)NC(=O)NCC3=CC=NC=C3
C21H18Cl2N4O2
C1=CC(=CC=C1C(=O)NCC2=CC(=C(C=C2)Cl)Cl)NC(=O)NCC3=CC=NC=C3
N-[(3,4-dichlorophenyl)methyl]-4-(pyridin-4-ylmethylcarbamoylamino)benzamide
N-[(3,4-dichlorophenyl)methyl]-4-({[(pyridin-4-yl)methyl]carbamoyl}amino)benzamide
null
null
null
InChI=1S/C62H49BN4O2/c1-40-31-59(66-38-57(40)46-19-15-42(36-64)16-20-46)48-27-23-44(24-28-48)53-11-7-9-13-55(53)50-33-51(35-52(34-50)63-68-61(3,4)62(5,6)69-63)56-14-10-8-12-54(56)45-25-29-49(30-26-45)60-32-41(2)58(39-67-60)47-21-17-43(37-65)18-22-47/h7-35,38-39H,1-6H3
ATGKMTNMSNOIRJ-UHFFFAOYSA-N
CC1=C(C=NC(=C1)C1=CC=C(C=C1)C1=C(C=CC=C1)C1=CC(=CC(=C1)B1OC(C)(C)C(C)(C)O1)C1=C(C=CC=C1)C1=CC=C(C=C1)C1=CC(C)=C(C=N1)C1=CC=C(C=C1)C#N)C1=CC=C(C=C1)C#N
C62H49BN4O2
null
null
4-{6-[2'-(2'-{4-[5-(4-cyanophenyl)-4-methylpyridin-2-yl]phenyl}-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-[1,1'-biphenyl]-3-yl)-[1,1'-biphenyl]-4-yl]-4-methylpyridin-3-yl}benzonitrile
null
null
null
InChI=1S/C24H23F4N7O4/c1-4-38-22-29-21(37-3)30-34(22)19-10-16(24(26,27)28)20(11-17(19)25)39-12-15-14(13-8-9-13)6-5-7-18(15)35-23(36)33(2)31-32-35/h5-7,10-11,13H,4,8-9,12H2,1-3H3
ATGKVVNXPFYMSZ-UHFFFAOYSA-N
CCOC1=NC(OC)=NN1C1=CC(=C(OCC2=C(C=CC=C2C2CC2)N2N=NN(C)C2=O)C=C1F)C(F)(F)F
C24H23F4N7O4
null
null
1-(3-cyclopropyl-2-{[4-(5-ethoxy-3-methoxy-1H-1,2,4-triazol-1-yl)-5-fluoro-2-(trifluoromethyl)phenoxy]methyl}phenyl)-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C14H10BrF4N3O3/c1-3-25-13(24)11-8(15)5-9(16)12(20-11)22-10(23)4-7(6(2)21-22)14(17,18)19/h4-5H,3H2,1-2H3
ATGLXNKZGWURNW-UHFFFAOYSA-N
CCOC(=O)C1=NC(N2N=C(C)C(=CC2=O)C(F)(F)F)=C(F)C=C1Br
C14H10BrF4N3O3
null
null
ethyl 3-bromo-5-fluoro-6-[3-methyl-6-oxo-4-(trifluoromethyl)-1,6-dihydropyridazin-1-yl]pyridine-2-carboxylate
null
null
null
InChI=1S/C21H22ClN3O/c1-4-18-20(22)21(24-13-23-18)25-15(3)16-10-11-19(14(2)12-16)26-17-8-6-5-7-9-17/h5-13,15H,4H2,1-3H3,(H,23,24,25)
ATGMRMKBZQDAHV-UHFFFAOYSA-N
CCC1=C(Cl)C(NC(C)C2=CC(C)=C(OC3=CC=CC=C3)C=C2)=NC=N1
C21H22ClN3O
null
null
5-chloro-6-ethyl-N-[1-(3-methyl-4-phenoxyphenyl)ethyl]pyrimidin-4-amine
null
null
null
InChI=1S/C47H77N15O14S/c1-5-24(2)37(45(74)60-32(23-36(65)66)44(73)59-31(20-26-12-7-6-8-13-26)43(72)61-33(46(75)76)22-35(51)64)62-42(71)30(16-19-77-4)58-41(70)28(14-9-10-17-48)56-38(67)25(3)55-40(69)29(15-11-18-54-47(52)53)57-39(68)27(49)21-34(50)63/h6-8,12-13,24-25,27-33,37H,5,9-11,14-23,48-49H2,1-4H3,(H2,50,63)(H2,51,...
ATGNGFWIOGYWJN-QBJUYWHFSA-N
CC[C@H](C)[C@H](NC(=O)[C@H](CCSC)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](N)CC(N)=O)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CC(N)=O)C(O)=O
C47H77N15O14S
null
null
(2S)-2-[(2S)-2-[(2S)-2-[(2S,3S)-2-[(2S)-2-[(2S)-6-amino-2-[(2S)-2-[(2S)-2-[(2S)-2-amino-3-carbamoylpropanamido]-5-carbamimidamidopentanamido]propanamido]hexanamido]-4-(methylsulfanyl)butanamido]-3-methylpentanamido]-3-carboxypropanamido]-3-phenylpropanamido]-3-carbamoylpropanoic acid
null
null
null
InChI=1S/C18H18N2O4S2/c1-9-16(24-10(2)21)15(17(22)20(3)19-9)14-12-7-6-11(23-4)8-13(12)26-18(14)25-5/h6-8H,1-5H3
ATGRMZWQPOPEHP-UHFFFAOYSA-N
COC1=CC=C2C(SC(SC)=C2C2=C(OC(C)=O)C(C)=NN(C)C2=O)=C1
C18H18N2O4S2
null
null
5-[6-methoxy-2-(methylsulfanyl)-1-benzothiophen-3-yl]-1,3-dimethyl-6-oxo-1,6-dihydropyridazin-4-yl acetate
null
null
null
InChI=1S/C29H40N2O4/c1-2-3-4-5-6-9-12-20-30-25-19-18-24-27-22(25)15-14-16-23(27)28(34)31(29(24)35)21-13-10-7-8-11-17-26(32)33/h14-16,18-19,30H,2-13,17,20-21H2,1H3,(H,32,33)
ATGRTYMMQAHZNW-UHFFFAOYSA-N
CCCCCCCCCNC1=C2C=CC=C3C2=C(C=C1)C(=O)N(C3=O)CCCCCCCC(=O)O
C29H40N2O4
CCCCCCCCCNC1=C2C=CC=C3C2=C(C=C1)C(=O)N(C3=O)CCCCCCCC(=O)O
8-[6-(nonylamino)-1,3-dioxobenzo[de]isoquinolin-2-yl]octanoic acid
8-[8-(nonylamino)-2,4-dioxo-3-azatricyclo[7.3.1.0⁵,¹³]trideca-1(12),5,7,9(13),10-pentaen-3-yl]octanoic acid
null
null
null
InChI=1S/C24H33ClOSi/c1-15(2)27(16(3)4,17(5)6)24-21-9-7-8-20(21)22(14-23(24)26)18-10-12-19(25)13-11-18/h10-17,26H,7-9H2,1-6H3
ATGUOYGGRAWZAC-UHFFFAOYSA-N
CC(C)[Si](C(C)C)(C(C)C)C1=C2CCCC2=C(C=C1O)C1=CC=C(Cl)C=C1
C24H33ClOSi
null
null
7-(4-chlorophenyl)-4-[tris(propan-2-yl)silyl]-2,3-dihydro-1H-inden-5-ol
null
null
null
InChI=1S/C16H10ClFIN3O3/c17-12-2-1-3-14(22(23)24)11(12)9-25-16-6-7-21(20-16)15-5-4-10(19)8-13(15)18/h1-8H,9H2
ATGVRDSYUUKBBT-UHFFFAOYSA-N
FC1=C(C=CC(I)=C1)N1C=CC(OCC2=C(C=CC=C2Cl)[N](=O)=O)=N1
C16H10ClFIN3O3
null
null
3-[(2-chloro-6-nitrophenyl)methoxy]-1-(2-fluoro-4-iodophenyl)-1H-pyrazole
null
null
null
InChI=1S/C18H10Cl2F2N2O2/c1-2-26-17(25)7-12(10-3-4-14(19)15(20)5-10)13(8-23)11-6-16(21)18(22)24-9-11/h1,3-6,9,12-13H,7H2/t12-,13-/m1/s1
ATHBLNBJWWVZJX-CHWSQXEVSA-N
FC1=CC(=CN=C1F)[C@@H](C#N)[C@H](CC(=O)OC#C)C1=CC(Cl)=C(Cl)C=C1
C18H10Cl2F2N2O2
null
null
ethynyl (3S,4S)-4-cyano-3-(3,4-dichlorophenyl)-4-(5,6-difluoropyridin-3-yl)butanoate
null
null
null
InChI=1S/C20H26NO.C6H18N4.Fe/c1-19(2,3)14-12-16(20(4,5)6)18(22)17(13-14)21-15-10-8-7-9-11-15;7-1-4-10(5-2-8)6-3-9;/h7-13,22H,1-6H3;1-9H2;/q-1;;+5/p-1
ATHBMGLUXRCMJH-UHFFFAOYSA-M
CC(C)(C)C1=CC(=C2[O-][Fe+5]345([NH2]CC[N]3(CC[NH2]4)CC[NH2]5)[N-](C2=C1)C1=CC=CC=C1)C(C)(C)C |c:25,30,32,t:4,6,28,(7.84,13.31,;6.62,14.02,;7.32,15.24,;5.91,15.24,;5.39,13.31,;3.43,13.38,;2.45,11.77,;3.36,10.02,;2.31,8.41,;4.13,4.9,;7.57,6.87,;9.24,5.89,;9.11,1.96,;4.13,.98,;5.81,,;7.5,.98,;7.5,2.94,;2.45,,;.77,.98,;.77...
C26H43FeN5O
CC(C)(C)C1=CC(=C2[O-][Fe+5]345([NH2]CC[N]3(CC[NH2]4)CC[NH2]5)[N-](C2=C1)C1=CC=CC=C1)C(C)(C)C
null
null
null
null
null
InChI=1S/C13H17N3O5/c1-20-7-11-14-6-10(13(18)21-2)12(17)16(11)9-4-3-8(5-9)15-19/h6,9,19H,3-5,7H2,1-2H3
ATHDRQFRIHZKHI-UHFFFAOYSA-N
COCC1=NC=C(C(=O)OC)C(=O)N1C1CCC(C1)=NO
C13H17N3O5
null
null
methyl 1-[3-(hydroxyimino)cyclopentyl]-2-(methoxymethyl)-6-oxo-1,6-dihydropyrimidine-5-carboxylate
null
null
null
InChI=1S/C19H29N7/c1-5-26(6-2)11-10-21-17-13-15(4)22-19(24-17)25-18(20)23-16-9-7-8-14(3)12-16/h7-9,12-13H,5-6,10-11H2,1-4H3,(H4,20,21,22,23,24,25)
ATHKYUBWJRRSAL-UHFFFAOYSA-N
CCN(CC)CCNC1=NC(NC(=N)NC2=CC(C)=CC=C2)=NC(C)=C1
C19H29N7
null
null
N'-(4-{[2-(diethylamino)ethyl]amino}-6-methylpyrimidin-2-yl)-N-(3-methylphenyl)guanidine
null
null
null
InChI=1S/C18H20N2O/c1-18(2,3)16(19-13-9-5-4-6-10-13)17-20-14-11-7-8-12-15(14)21-17/h4-12,16,19H,1-3H3
ATHLECQSEACODS-UHFFFAOYSA-N
CC(C)(C)C(NC1=CC=CC=C1)C1=NC2=CC=CC=C2O1
C18H20N2O
null
null
N-[1-(1,3-benzoxazol-2-yl)-2,2-dimethylpropyl]aniline
null
null
null
InChI=1S/C4H3/c1-3-4-2/h3H,1H2/q+1
ATHMBSLTSCUUBB-UHFFFAOYSA-N
C=CC#[C+]
C4H3
C=CC#[C+]
but-1-en-3-yne
but-3-en-1-yn-1-ylium
{"alternativeparents":["CHEMONTID:0004476","CHEMONTID:0002839","CHEMONTID:0002847","CHEMONTID:0003609"],"class":"CHEMONTID:0004475","directparent":"CHEMONTID:0001566","intermediatenodes":[],"kingdom":"CHEMONTID:0000000","molecularframework":"Aliphatic acyclic compounds","subclass":"CHEMONTID:0001566","substituents":["E...
null
null
InChI=1S/C36H53N3/c1-5-21-35(22-6-1,38-25-9-3-10-26-38)33-17-13-31(14-18-33)29-37-30-32-15-19-34(20-16-32)36(23-7-2-8-24-36)39-27-11-4-12-28-39/h13-20,37H,1-12,21-30H2
ATHPFMJZIKJHKQ-UHFFFAOYSA-N
C(NCC1=CC=C(C=C1)C1(CCCCC1)N1CCCCC1)C1=CC=C(C=C1)C1(CCCCC1)N1CCCCC1
C36H53N3
C(NCC1=CC=C(C=C1)C1(CCCCC1)N1CCCCC1)C1=CC=C(C=C1)C1(CCCCC1)N1CCCCC1
null
bis({4-[1-(piperidin-1-yl)cyclohexyl]phenyl}methyl)amine
null
null
null
InChI=1S/C35H40N6O4/c1-23-11-12-31-27(16-23)35(43)40-14-7-6-10-30(40)29-19-32-37-28(25-17-26(18-25)44-21-24-8-4-3-5-9-24)20-34(41(32)38-29)39(2)15-13-36-33(42)22-45-31/h3-5,8-9,11-12,16,19-20,25-26,30H,6-7,10,13-15,17-18,21-22H2,1-2H3,(H,36,42)/t25-,26+,30-/m0/s1
ATHQAKGHHLXSGV-MWSYKCOMSA-N
[H][C@@]12CCCCN1C(=O)C1=CC(C)=CC=C1OCC(=O)NCCN(C)C1=CC(=NC3=CC2=NN13)[C@@H]1C[C@@H](C1)OCC1=CC=CC=C1
C35H40N6O4
null
null
(2S)-11,21-dimethyl-24-[(1s,3s)-3-(benzyloxy)cyclobutyl]-15-oxa-7,18,21,25,27,28-hexaazapentacyclo[24.2.1.0²,⁷.0⁹,¹⁴.0²²,²⁷]nonacosa-1(28),9,11,13,22,24,26(29)-heptaene-8,17-dione
null
null
null
InChI=1S/C20H29NO4Se/c1-4-5-6-7-8-9-10-13-17(20(22)25-3)16(2)26-19-15-12-11-14-18(19)21(23)24/h4,11-12,14-17H,1,5-10,13H2,2-3H3
ATHQFBDGFVTKRT-UHFFFAOYSA-N
COC(=O)C(CCCCCCCC=C)C(C)[Se]C1=C(C=CC=C1)[N](=O)=O
C20H29NO4Se
null
null
methyl 2-{1-[(2-nitrophenyl)selanyl]ethyl}undec-10-enoate
null
null
null
InChI=1S/C33H37F3O/c1-3-5-7-8-23-9-11-24(12-10-23)27-17-18-28(30(34)22-27)25-13-15-26(16-14-25)29-19-20-31(33(36)32(29)35)37-21-6-4-2/h11,13-20,22-23H,3-10,12,21H2,1-2H3
ATHWAKNGQKOGCB-UHFFFAOYSA-N
CCCCCC1CCC(=CC1)C2=CC(=C(C=C2)C3=CC=C(C=C3)C4=C(C(=C(C=C4)OCCCC)F)F)F
C33H37F3O
CCCCCC1CCC(=CC1)C2=CC(=C(C=C2)C3=CC=C(C=C3)C4=C(C(=C(C=C4)OCCCC)F)F)F
1-butoxy-2,3-difluoro-4-[4-[2-fluoro-4-(4-pentylcyclohexen-1-yl)phenyl]phenyl]benzene
4-butoxy-2,3-difluoro-4'-[2-fluoro-4-(4-pentylcyclohex-1-en-1-yl)phenyl]-1,1'-biphenyl
null
{"us":1}
null
InChI=1S/C25H42O2/c1-18-10-11-21-24(4,19(18)17-27-22-9-6-7-16-26-22)15-12-20-23(2,3)13-8-14-25(20,21)5/h10,19-22H,6-9,11-17H2,1-5H3/t19-,20+,21+,22?,24+,25+/m0/s1
ATHYCKKXBTWTJP-JBSURUBOSA-N
[H][C@]12CC[C@]3(C)[C@@H](COC4CCCCO4)C(C)=CC[C@@]3([H])[C@]1(C)CCCC2(C)C
C25H42O2
[H]C12CCC3(C)C(COC4CCCCO4)C(C)=CCC3([H])C1(C)CCCC2(C)C
null
2-{[(1S,4aS,4bR,8aR,10aS)-2,4b,8,8,10a-pentamethyl-1,4,4a,4b,5,6,7,8,8a,9,10,10a-dodecahydrophenanthren-1-yl]methoxy}oxane
null
null
null
InChI=1S/C12H24O3Si/c1-5-6-8-11(13)12(14)9-7-10-15-16(2,3)4/h5-10H2,1-4H3
ATHYHJCHBMKURR-UHFFFAOYSA-N
CCCCC(=O)C(=O)CCCO[Si](C)(C)C
C12H24O3Si
null
null
1-[(trimethylsilyl)oxy]nonane-4,5-dione
null
null
null
InChI=1S/C13H13ClO5S/c1-19-13(16)11-7-3-2-6-10(11)12(15)8-4-5-9-20(14,17)18/h2-3,5-7,9H,4,8H2,1H3/b9-5+
ATHYSFQAULFKEO-WEVVVXLNSA-N
COC(=O)C1=C(C=CC=C1)C(=O)CC\C=C\[S](Cl)(=O)=O
C13H13ClO5S
null
null
methyl 2-[(4E)-5-(chlorosulfonyl)pent-4-enoyl]benzoate
null
null
null
InChI=1S/C26H24N8O2/c1-32(25(35)16-3-6-20-21(11-16)33-15-28-13-22(33)24(27)30-20)23-14-36-26(7-2-8-26)19-12-17(4-5-18(19)23)34-10-9-29-31-34/h3-6,9-13,15,23H,2,7-8,14H2,1H3,(H2,27,30)/t23-/m1/s1/i1D3
ATIAOYVYFVQUEC-MVIJBLFRSA-N
[2H]C([2H])([2H])N([C@@H]1COC2(CCC2)C2=CC(=CC=C12)N1C=CN=N1)C(=O)C1=CC=C2N=C(N)C3=CN=CN3C2=C1
C26H24N8O2
[2H]C([2H])([2H])N(C1COC2(CCC2)C2=CC(=CC=C12)N1C=CN=N1)C(=O)C1=CC=C2N=C(N)C3=CN=CN3C2=C1
null
4-amino-N-(²H₃)methyl-N-[(4S)-7-(1H-1,2,3-triazol-1-yl)-3,4-dihydrospiro[2-benzopyran-1,1'-cyclobutan]-4-yl]imidazo[1,5-a]quinoxaline-8-carboxamide
null
null
null
InChI=1S/C22H30O6/c1-6-10-12-28-20-17(11-7-2)13-16(15-19(20)25-5)14-18(21(23)26-8-3)22(24)27-9-4/h7,13-15H,2,6,8-12H2,1,3-5H3
ATIBCETTWUSLAA-UHFFFAOYSA-N
CCCCOC1=C(CC=C)C=C(C=C(C(=O)OCC)C(=O)OCC)C=C1OC
C22H30O6
CCCCOC1=C(C=C(C=C1OC)C=C(C(=O)OCC)C(=O)OCC)CC=C
diethyl 2-[(4-butoxy-3-methoxy-5-prop-2-enylphenyl)methylidene]propanedioate
1,3-diethyl 2-{[4-butoxy-3-methoxy-5-(prop-2-en-1-yl)phenyl]methylidene}propanedioate
{"alternativeparents":["CHEMONTID:0003480","CHEMONTID:0004742","CHEMONTID:0004113","CHEMONTID:0000138","CHEMONTID:0000324","CHEMONTID:0000128","CHEMONTID:0000346","CHEMONTID:0003626","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0001831"],"class":"CHEMONTID:0000476","directparent":"CHEMONTID:0000059","intermediate...
{"ep":1,"us":3}
null
InChI=1S/C21H25Br2N3O3S/c1-3-4-9-29-19-8-5-14(10-17(19)23)12-20(27)25-26-21(30)24-13-15-6-7-18(28-2)16(22)11-15/h5-8,10-11H,3-4,9,12-13H2,1-2H3,(H,25,27)(H2,24,26,30)
ATIDMTZHWNINLJ-UHFFFAOYSA-N
CCCCOC1=C(Br)C=C(CC(=O)NNC(=S)NCC2=CC(Br)=C(OC)C=C2)C=C1
C21H25Br2N3O3S
null
null
2-(3-bromo-4-butoxyphenyl)-N-({[(3-bromo-4-methoxyphenyl)methyl]carbamothioyl}amino)acetamide
null
null
null
InChI=1S/C22H16F4N4O2/c1-30(22(32)17-6-12-13(24)2-9(23)3-16(12)28-17)19-8-27-7-18-20(19)10-4-14(25)15(26)5-11(10)21(31)29-18/h2-6,19,27-28H,7-8H2,1H3,(H,29,31)
ATIHYRIATLOMQJ-UHFFFAOYSA-N
CN(C1CNCC2=C1C3=CC(=C(C=C3C(=O)N2)F)F)C(=O)C4=CC5=C(N4)C=C(C=C5F)F
C22H16F4N4O2
CN(C1CNCC2=C1C3=CC(=C(C=C3C(=O)N2)F)F)C(=O)C4=CC5=C(N4)C=C(C=C5F)F
N-(8,9-difluoro-6-oxo-2,3,4,5-tetrahydro-1H-benzo[c][1,7]naphthyridin-1-yl)-4,6-difluoro-N-methyl-1H-indole-2-carboxamide
N-{8,9-difluoro-6-oxo-1H,2H,3H,4H,5H,6H-benzo[c]1,7-naphthyridin-1-yl}-4,6-difluoro-N-methyl-1H-indole-2-carboxamide
null
null
null
InChI=1S/C20H28O4/c1-21-19(22-2)15-5-6-16(19)12-10-14-13(9-11(12)15)17-7-8-18(14)20(17,23-3)24-4/h5-8,11-18H,9-10H2,1-4H3/t11-,12+,13+,14-,15-,16+,17+,18-
ATILSIHQPKNFTH-RWWFYQJMSA-N
[H][C@]12C[C@]3([H])[C@]([H])(C[C@@]1([H])[C@@]1([H])C=C[C@]2([H])C1(OC)OC)[C@]1([H])C=C[C@@]3([H])C1(OC)OC
C20H28O4
[H]C12CC3([H])C([H])(CC1([H])C1([H])C=CC2([H])C1(OC)OC)C1([H])C=CC3([H])C1(OC)OC
null
(1R,2R,4S,5S,8R,9R,11S,12S)-15,15,16,16-tetramethoxypentacyclo[10.2.1.1⁵,⁸.0²,¹¹.0⁴,⁹]hexadeca-6,13-diene
null
null
null
InChI=1S/C19H12F3NO5S/c1-27-11-5-4-6-12(9-11)28-18(26)15(29-19(20,21)22)10-23-16(24)13-7-2-3-8-14(13)17(23)25/h2-10H,1H3/b15-10-
ATINPVPIJRPLBN-GDNBJRDFSA-N
COC1=CC=CC(OC(=O)C(\SC(F)(F)F)=C\N2C(=O)C3=CC=CC=C3C2=O)=C1
C19H12F3NO5S
null
null
3-methoxyphenyl (2Z)-3-(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)-2-[(trifluoromethyl)sulfanyl]prop-2-enoate
null
null
null
InChI=1S/C12H25N3O3/c1-8(2)7-10(12(17)18)15-11(16)9(14)5-3-4-6-13/h8-10H,3-7,13-14H2,1-2H3,(H,15,16)(H,17,18)/t9-,10-/m0/s1
ATIPDCIQTUXABX-UWVGGRQHSA-N
CC(C)C[C@@H](C(=O)O)NC(=O)[C@H](CCCCN)N
C12H25N3O3
CC(C)CC(C(=O)O)NC(=O)C(CCCCN)N
(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-4-methylpentanoic acid
(2S)-2-[(2S)-2,6-diaminohexanamido]-4-methylpentanoic acid
{"alternativeParents":["CHEMONTID:0004329","CHEMONTID:0004148","CHEMONTID:0002309","CHEMONTID:0003544","CHEMONTID:0001096","CHEMONTID:0001663","CHEMONTID:0004176","CHEMONTID:0001137","CHEMONTID:0001205","CHEMONTID:0004557","CHEMONTID:0003940","CHEMONTID:0000469","CHEMONTID:0004150","CHEMONTID:0001831"],"directParent":"...
{"au":2,"be":1,"ca":1813,"ch":1,"cn":37,"de":7,"ep":74,"fi":1,"fr":10,"gb":6,"hk":1,"in":2,"jp":28,"nl":1,"no":4,"nz":5,"tw":2,"us":179,"wo":108}
null
InChI=1S/C24H25F3O3S/c1-31-18-8-6-16(7-9-18)19-11-17(20(23(28)29)10-14-2-3-14)12-21(24(25,26)27)22(19)30-13-15-4-5-15/h6-9,11-12,14-15,20H,2-5,10,13H2,1H3,(H,28,29)
ATIVIGFUWGZTGC-UHFFFAOYSA-N
CSC1=CC=C(C=C1)C1=C(OCC2CC2)C(=CC(=C1)C(CC1CC1)C(O)=O)C(F)(F)F
C24H25F3O3S
CSC1=CC=C(C=C1)C1=C(OCC2CC2)C(=CC(=C1)C(CC1CC1)C(O)=O)C(F)(F)F
null
3-cyclopropyl-2-[6-(cyclopropylmethoxy)-4'-(methylsulfanyl)-5-(trifluoromethyl)-[1,1'-biphenyl]-3-yl]propanoic acid
null
null
null