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chemical-structure

Dataset card Data Studio Files
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 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/C17H20ClF6NO2S2/c1-3-25(4-2)14(28)15(18,29(26)10-9-16(19,20)21)11-12-5-7-13(8-6-12)27-17(22,23)24/h5-8H,3-4,9-11H2,1-2H3
AMXSQUBSUOEXSW-UHFFFAOYSA-N
CCN(CC)C(=S)C(Cl)(CC1=CC=C(OC(F)(F)F)C=C1)[S](=O)CCC(F)(F)F
C17H20ClF6NO2S2
null
null
2-chloro-N,N-diethyl-3-[4-(trifluoromethoxy)phenyl]-2-(3,3,3-trifluoropropanesulfinyl)propanethioamide
null
null
null
InChI=1S/C23H31F2N5/c1-13(24)18-12-16(10-11-17(18)14-6-4-5-7-14)19(15-8-9-15)27-22-29-20(23(2,3)25)28-21(26)30-22/h10-15,19H,4-9H2,1-3H3,(H3,26,27,28,29,30)
AMXUURBRDMVOOI-UHFFFAOYSA-N
CC(F)C1=C(C=CC(=C1)C(NC1=NC(N)=NC(=N1)C(C)(C)F)C1CC1)C1CCCC1
C23H31F2N5
null
null
N2-{[4-cyclopentyl-3-(1-fluoroethyl)phenyl](cyclopropyl)methyl}-6-(2-fluoropropan-2-yl)-1,3,5-triazine-2,4-diamine
null
null
null
InChI=1S/C13H5Cl2F3N4O2S/c14-6-3-19-12(20-4-6)23-8-1-2-9(24-13(16,17)18)22-10(8)7-5-25-11(15)21-7/h1-5H
AMXVIMDIZSWPSK-UHFFFAOYSA-N
FC(F)(F)OC1=NC(C2=CSC(Cl)=N2)=C(OC2=NC=C(Cl)C=N2)C=C1
C13H5Cl2F3N4O2S
null
null
5-chloro-2-{[2-(2-chloro-1,3-thiazol-4-yl)-6-(trifluoromethoxy)pyridin-3-yl]oxy}pyrimidine
null
null
null
InChI=1S/C27H29F/c1-3-19-5-8-21(9-6-19)25-15-16-26(27(28)18-25)23-13-11-22(12-14-23)24-10-7-20(4-2)17-24/h5-6,8-9,11-16,18,20,24H,3-4,7,10,17H2,1-2H3/t20-,24-/m0/s1
AMXWGMBNYFWAKF-YCYISBKGSA-N
CC[C@H]1CC[C@@H](C1)C1=CC=C(C=C1)C1=C(F)C=C(C=C1)C1=CC=C(CC)C=C1
C27H29F
null
null
4'-ethyl-4-{4-[(1S,3S)-3-ethylcyclopentyl]phenyl}-3-fluoro-1,1'-biphenyl
null
null
null
InChI=1S/C11H15ClN4O2/c1-18-9(17)5-7-3-2-4-16(7)10-8(13)6-14-11(12)15-10/h6-7H,2-5,13H2,1H3/t7-/m1/s1
AMXXJZJAWIJMEI-SSDOTTSWSA-N
COC(=O)C[C@H]1CCCN1C2=NC(=NC=C2N)Cl
C11H15ClN4O2
COC(=O)CC1CCCN1C2=NC(=NC=C2N)Cl
methyl 2-[(2R)-1-(5-amino-2-chloropyrimidin-4-yl)pyrrolidin-2-yl]acetate
methyl 2-[(2R)-1-(5-amino-2-chloropyrimidin-4-yl)pyrrolidin-2-yl]acetate
{"alternativeParents":["CHEMONTID:0001262","CHEMONTID:0004531","CHEMONTID:0003886","CHEMONTID:0001030","CHEMONTID:0000218","CHEMONTID:0003416","CHEMONTID:0004144","CHEMONTID:0000347","CHEMONTID:0001137","CHEMONTID:0004139","CHEMONTID:0002450","CHEMONTID:0001516","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:000183...
{"ca":1,"cn":2,"jp":2,"us":2}
null
InChI=1S/C23H14F6N6O3S/c1-2-39(37,38)20-18(35-19(36)12-5-3-6-14(22(24,25)26)13(12)11-30-35)33-21-32-16(9-10-34(20)21)15-7-4-8-17(31-15)23(27,28)29/h3-11H,2H2,1H3
AMYASEPKHJDUDO-UHFFFAOYSA-N
CC[S](=O)(=O)C1=C(N=C2N=C(C=CN12)C1=CC=CC(=N1)C(F)(F)F)N1N=CC2=C(C=CC=C2C1=O)C(F)(F)F
C23H14F6N6O3S
CCS(=O)(=O)C1=C(N=C2N=C(C=CN12)C1=CC=CC(=N1)C(F)(F)F)N1N=CC2=C(C=CC=C2C1=O)C(F)(F)F
null
2-[3-(ethanesulfonyl)-7-[6-(trifluoromethyl)pyridin-2-yl]imidazo[1,2-a]pyrimidin-2-yl]-5-(trifluoromethyl)-1,2-dihydrophthalazin-1-one
null
null
null
InChI=1S/C20H21ClN4OS/c1-3-19(12-25-14-22-13-23-25)18(16-10-11-17(21)27-16)24-26-20(19,4-2)15-8-6-5-7-9-15/h5-11,13-14H,3-4,12H2,1-2H3
AMYAWDQZXCEKAO-UHFFFAOYSA-N
CCC1(CN2C=NC=N2)C(=NOC1(CC)C1=CC=CC=C1)C1=CC=C(Cl)S1
C20H21ClN4OS
null
null
1-{[3-(5-chlorothiophen-2-yl)-4,5-diethyl-5-phenyl-4,5-dihydro-1,2-oxazol-4-yl]methyl}-1H-1,2,4-triazole
null
null
null
InChI=1S/C14H14Cl2F2N4O2/c1-4-22-13(24-14(17)18)9(16)11(21-22)10-6(2)5-8(15)12(20-10)19-7(3)23/h5,14H,4H2,1-3H3,(H,19,20,23)
AMYIOHOHVRZMMC-UHFFFAOYSA-N
CCN1N=C(C(Cl)=C1OC(F)F)C1=C(C)C=C(Cl)C(NC(C)=O)=N1
C14H14Cl2F2N4O2
CCN1N=C(C(Cl)=C1OC(F)F)C1=C(C)C=C(Cl)C(NC(C)=O)=N1
null
N-{3-chloro-6-[4-chloro-5-(difluoromethoxy)-1-ethyl-1H-pyrazol-3-yl]-5-methylpyridin-2-yl}acetamide
null
null
null
InChI=1S/C16H14F3N5O.C10H16O4S/c1-10(15-14(19)5-20-7-22-15)16(25,6-24-9-21-8-23-24)12-3-2-11(17)4-13(12)18;1-9(2)7-3-4-10(9,8(11)5-7)6-15(12,13)14/h2-5,7-10,25H,6H2,1H3;7H,3-6H2,1-2H3,(H,12,13,14)/t10-,16+;7-,10-/m00/s1
AMYMCJHOGKVJHB-CRFUWKMFSA-N
C[C@@H](C1=NC=NC=C1F)[C@](CN2C=NC=N2)(C3=C(C=C(C=C3)F)F)O.CC1([C@H]2CC[C@@]1(C(=O)C2)CS(=O)(=O)O)C
C26H30F3N5O5S
CC(C1=NC=NC=C1F)C(CN2C=NC=N2)(C3=C(C=C(C=C3)F)F)O.CC1(C2CCC1(C(=O)C2)CS(=O)(=O)O)C
(2R,3S)-2-(2,4-difluorophenyl)-3-(5-fluoropyrimidin-4-yl)-1-(1,2,4-triazol-1-yl)butan-2-ol;[(1R,4S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonic acid
(2R,3S)-2-(2,4-difluorophenyl)-3-(5-fluoropyrimidin-4-yl)-1-(1H-1,2,4-triazol-1-yl)butan-2-ol; [(1R,4S)-7,7-dimethyl-2-oxobicyclo[2.2.1]heptan-1-yl]methanesulfonic acid
{"alternativeParents":["CHEMONTID:0000051","CHEMONTID:0002811","CHEMONTID:0001100","CHEMONTID:0001893","CHEMONTID:0001031","CHEMONTID:0000099","CHEMONTID:0001670","CHEMONTID:0001157","CHEMONTID:0001179","CHEMONTID:0003311","CHEMONTID:0004144","CHEMONTID:0000118","CHEMONTID:0004139","CHEMONTID:0000278","CHEMONTID:000394...
null
null
InChI=1S/C50H62N10O6/c1-55(33-34-10-14-38(15-11-34)56-28-30-58(31-29-56)49(64)37-6-5-7-39(32-37)59-27-21-43(61)53-50(59)65)24-22-44(62)57-25-19-35(20-26-57)42-18-23-52-48-45(47(51)63)46(54-60(42)48)36-12-16-41(17-13-36)66-40-8-3-2-4-9-40/h2-9,12-13,16-17,32,34-35,38,42,52H,10-11,14-15,18-31,33H2,1H3,(H2,51,63)(H,53,61,...
AMYRQLLDLNRRBL-MZYWFBGISA-N
CN(CCC(=O)N1CCC(CC1)[C@@H]2CCNC3=C(C(=NN23)C4=CC=C(C=C4)OC5=CC=CC=C5)C(=O)N)CC6CCC(CC6)N7CCN(CC7)C(=O)C8=CC(=CC=C8)N9CCC(=O)NC9=O
C50H62N10O6
CN(CCC(=O)N1CCC(CC1)C2CCNC3=C(C(=NN23)C4=CC=C(C=C4)OC5=CC=CC=C5)C(=O)N)CC6CCC(CC6)N7CCN(CC7)C(=O)C8=CC(=CC=C8)N9CCC(=O)NC9=O
(7S)-7-[1-[3-[[4-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)benzoyl]piperazin-1-yl]cyclohexyl]methyl-methylamino]propanoyl]piperidin-4-yl]-2-(4-phenoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
(7S)-7-[1-(3-{[(4-{4-[3-(2,4-dioxo-1,3-diazinan-1-yl)benzoyl]piperazin-1-yl}cyclohexyl)methyl](methyl)amino}propanoyl)piperidin-4-yl]-2-(4-phenoxyphenyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrimidine-3-carboxamide
null
null
null
InChI=1S/C18H14BrF5N8O3S/c1-9-4-3-5-12(32-17(33)31(2)29-30-32)11(9)8-36-16(35-18(22,23)24)28-27-14(34-15(20)21)10-6-7-25-26-13(10)19/h3-7,15H,8H2,1-2H3
AMZFEYWGEKJRKS-UHFFFAOYSA-N
CN1N=NN(C1=O)C1=C(CSC(OC(F)(F)F)=NN=C(OC(F)F)C2=C(Br)N=NC=C2)C(C)=CC=C1
C18H14BrF5N8O3S
null
null
difluoromethyl 3-bromo-N-[({[2-methyl-6-(4-methyl-5-oxo-4,5-dihydro-1H-1,2,3,4-tetrazol-1-yl)phenyl]methyl}sulfanyl)(trifluoromethoxy)methylidene]pyridazine-4-carbohydrazonate
null
null
null
InChI=1S/C14H17N7O4S/c1-24-13(22)10(16-19-15)3-4-11(14(23)25-2)21-18-12(17-20-21)7-9-5-6-26-8-9/h5-6,8,10-11H,3-4,7H2,1-2H3
AMZLZAIAVUNEQF-UHFFFAOYSA-N
COC(=O)C(CCC(N1N=NC(CC2=CSC=C2)=N1)C(=O)OC)N=[N+]=[N-]
C14H17N7O4S
null
null
1,6-dimethyl 2-azido-5-{5-[(thiophen-3-yl)methyl]-2H-1,2,3,4-tetrazol-2-yl}hexanedioate
null
null
null
InChI=1S/C28H34NO7P/c30-25-16-24(20-36-37(31,32)33)27(34-18-22-12-6-2-7-13-22)28(35-19-23-14-8-3-9-15-23)26(25)29-17-21-10-4-1-5-11-21/h1-15,24-30H,16-20H2,(H2,31,32,33)/t24-,25+,26+,27-,28-/m1/s1
AMZNDRADDDCGBD-QBROEMLDSA-N
C1[C@@H]([C@H]([C@@H]([C@H]([C@H]1O)NCC2=CC=CC=C2)OCC3=CC=CC=C3)OCC4=CC=CC=C4)COP(=O)(O)O
C28H34NO7P
C1C(C(C(C(C1O)NCC2=CC=CC=C2)OCC3=CC=CC=C3)OCC4=CC=CC=C4)COP(=O)(O)O
[(1R,2R,3R,4S,5S)-4-(benzylamino)-5-hydroxy-2,3-bis(phenylmethoxy)cyclohexyl]methyl dihydrogen phosphate
{[(1R,2R,3R,4S,5S)-4-(benzylamino)-2,3-bis(benzyloxy)-5-hydroxycyclohexyl]methoxy}phosphonic acid
null
{"ep":1,"us":2}
null
InChI=1S/C17H19N3O5S/c1-4-5-12-6-8-13(9-7-12)20-17(22)15-14(25-26(20,23)24)10-18-19(11(2)3)16(15)21/h6-11H,4-5H2,1-3H3
AMZOFMZZTOKJHA-UHFFFAOYSA-N
CCCC1=CC=C(C=C1)N1C(=O)C2=C(O[S]1(=O)=O)C=NN(C(C)C)C2=O
C17H19N3O5S
null
null
6-(propan-2-yl)-3-(4-propylphenyl)-3H,4H,5H,6H-2λ⁶-pyridazino[4,5-e][1,2,3]oxathiazine-2,2,4,5-tetrone
null
null
null
InChI=1S/C35H54N3O7P/c1-8-43-46(42,23-13-12-18-27-16-10-9-11-17-27)25-28(31(39)38-22-15-21-30(38)32(40)44-34(2,3)4)19-14-20-29-24-37(26-36-29)33(41)45-35(5,6)7/h9-11,16-17,24,26,28,30H,8,12-15,18-23,25H2,1-7H3/t28?,30-,46?/m0/s1
AMZPRGDQBIVBCC-YLVTZJFESA-N
CCO[P](=O)(CCCCC1=CC=CC=C1)CC(CCCC1=CN(C=N1)C(=O)OC(C)(C)C)C(=O)N1CCC[C@H]1C(=O)OC(C)(C)C
C35H54N3O7P
CCOP(=O)(CCCCC1=CC=CC=C1)CC(CCCC1=CN(C=N1)C(=O)OC(C)(C)C)C(=O)N1CCCC1C(=O)OC(C)(C)C
null
tert-butyl 4-{5-[(2S)-2-[(tert-butoxy)carbonyl]pyrrolidin-1-yl]-4-{[ethoxy(4-phenylbutyl)phosphoryl]methyl}-5-oxopentyl}-1H-imidazole-1-carboxylate
null
null
null
InChI=1S/C19H27N3OS/c1-13-8-7-9-14(2)17(13)12-15(3)24(23)19-21-20-18(22(19)4)16-10-5-6-11-16/h7-9,15-16H,5-6,10-12H2,1-4H3
AMZQXVJITOFYEF-UHFFFAOYSA-N
CC(CC1=C(C)C=CC=C1C)[S](=O)C1=NN=C(C2CCCC2)N1C
C19H27N3OS
null
null
3-cyclopentyl-5-[1-(2,6-dimethylphenyl)propane-2-sulfinyl]-4-methyl-4H-1,2,4-triazole
null
null
null
InChI=1S/C12H16N2O3/c1-3-17-12(16)9(2)13-11(15)14(12)10-7-5-4-6-8-10/h4-9,16H,3H2,1-2H3,(H,13,15)/t9-,12?/m0/s1
AMZSIVWJQAEIME-QHGLUPRGSA-N
CCOC1(O)[C@H](C)NC(=O)N1C1=CC=CC=C1
C12H16N2O3
null
null
(4S)-5-ethoxy-5-hydroxy-4-methyl-1-phenylimidazolidin-2-one
null
null
null
InChI=1S/C24H37N3O4/c1-14(2)13-31-22-19(12-25-27(22)6-5-24(3,4)23(29)30)21(28)26-20-17-8-15-7-16(10-17)11-18(20)9-15/h12,14-18,20H,5-11,13H2,1-4H3,(H,26,28)(H,29,30)
AMZSSGBUVIUHHN-UHFFFAOYSA-N
CC(C)COC1=C(C=NN1CCC(C)(C)C(O)=O)C(=O)NC1C2CC3CC(C2)CC1C3
C24H37N3O4
CC(C)COC1=C(C=NN1CCC(C)(C)C(O)=O)C(=O)NC1C2CC3CC(C2)CC1C3
4-[4-(2-adamantylcarbamoyl)-5-(2-methylpropoxy)pyrazol-1-yl]-2,2-dimethylbutanoic acid
4-{4-[(adamantan-2-yl)carbamoyl]-5-(2-methylpropoxy)-1H-pyrazol-1-yl}-2,2-dimethylbutanoic acid
{"intermediateNodes":["CHEMONTID:0002350"],"alternativeParents":["CHEMONTID:0000128","CHEMONTID:0003890","CHEMONTID:0004144","CHEMONTID:0001663","CHEMONTID:0001137","CHEMONTID:0001205","CHEMONTID:0004139","CHEMONTID:0000278","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0001831"],"substituents":["Pyrazole-4-carbox...
{"ep":1,"us":2}
null
InChI=1S/C39H37NO9Si/c1-39(2,3)50(30-17-8-6-9-18-30,31-19-10-7-11-20-31)49-35(42)36(47-34(41)28-23-25-29(45-5)26-24-28)48-38(44)40(4)37(43)46-33-22-14-16-27-15-12-13-21-32(27)33/h6-26,36H,1-5H3
AMZSVQIKNHFVEB-UHFFFAOYSA-N
COC1=CC=C(C=C1)C(=O)OC(OC(=O)N(C)C(=O)OC1=CC=CC2=C1C=CC=C2)C(=O)O[Si](C1=CC=CC=C1)(C1=CC=CC=C1)C(C)(C)C
C39H37NO9Si
null
null
tert-butyldiphenylsilyl 2-(4-methoxybenzoyloxy)-2-[({methyl[(naphthalen-1-yloxy)carbonyl]amino}carbonyl)oxy]acetate
null
null
null
InChI=1S/C29H23FN4O2/c1-18-14-19(8-9-29(10-11-29)12-13-31)15-25(32-18)28(36)34-27(22-17-21(30)6-7-26(22)35)24-16-20-4-2-3-5-23(20)33-24/h2-7,14-17,27,33,35H,10-12H2,1H3,(H,34,36)
ANABAQQTFDSLKJ-UHFFFAOYSA-N
CC1=CC(=CC(=N1)C(=O)NC(C2=CC3=CC=CC=C3N2)C4=C(C=CC(=C4)F)O)C#CC5(CC5)CC#N
C29H23FN4O2
CC1=CC(=CC(=N1)C(=O)NC(C2=CC3=CC=CC=C3N2)C4=C(C=CC(=C4)F)O)C#CC5(CC5)CC#N
4-[2-[1-(cyanomethyl)cyclopropyl]ethynyl]-N-[(5-fluoro-2-hydroxyphenyl)-(1H-indol-2-yl)methyl]-6-methylpyridine-2-carboxamide
4-{2-[1-(cyanomethyl)cyclopropyl]ethynyl}-N-[(5-fluoro-2-hydroxyphenyl)(1H-indol-2-yl)methyl]-6-methylpyridine-2-carboxamide
null
null
null
InChI=1S/C12H18N6O4/c1-4-21-11(20)22-8-12(5-6-12)7-16(2)10(19)18(8)9-13-14-15-17(9)3/h8H,4-7H2,1-3H3
ANADUNPQWDYKLA-UHFFFAOYSA-N
CCOC(=O)OC1N(C2=NN=NN2C)C(=O)N(C)CC11CC1
C12H18N6O4
null
null
ethyl 7-methyl-5-(1-methyl-1H-1,2,3,4-tetrazol-5-yl)-6-oxo-5,7-diazaspiro[2.5]octan-4-yl carbonate
null
null
null
InChI=1S/C16H17F4N3O3S/c1-4-27-11-5-9(25-3)6-21-12(11)10-7-23(2)15(22-13(10)24)26-8-16(19,20)14(17)18/h5-7,14H,4,8H2,1-3H3
ANAHPNQUZZYRHJ-UHFFFAOYSA-N
CCSC1=C(N=CC(OC)=C1)C1=CN(C)C(OCC(F)(F)C(F)F)=NC1=O
C16H17F4N3O3S
CCSC1=C(N=CC(OC)=C1)C1=CN(C)C(OCC(F)(F)C(F)F)=NC1=O
null
5-[3-(ethylsulfanyl)-5-methoxypyridin-2-yl]-1-methyl-2-(2,2,3,3-tetrafluoropropoxy)-1,4-dihydropyrimidin-4-one
null
null
null
InChI=1S/C23H18N5S/c1-2-21-27(18-13-7-4-8-14-18)25-22(17-11-5-3-6-12-17)26-28(21)23-24-19-15-9-10-16-20(19)29-23/h2-16,21H,1H2
ANAIBHWDJCHJRQ-UHFFFAOYSA-N
C=CC1N([N]C(=NN1C1=CC=CC=C1)C1=CC=CC=C1)C1=NC2=CC=CC=C2S1
C23H18N5S
null
null
2-(6-ethenyl-3,5-diphenyl-1,2,5,6-tetrahydro-1,2,4,5-tetrazin-1-yl)-1,3-benzothiazole
null
null
null
InChI=1S/C21H13IN4O2/c22-17-11-25-21(26-12-17)28-18-9-16(14-5-2-1-3-6-14)10-24-20(18)19-15(13-27)7-4-8-23-19/h1-13H
ANAICFMUALMFLP-UHFFFAOYSA-N
IC1=CN=C(OC2=C(N=CC(=C2)C2=CC=CC=C2)C2=C(C=O)C=CC=N2)N=C1
C21H13IN4O2
null
null
3'-[(5-iodopyrimidin-2-yl)oxy]-5'-phenyl-[2,2'-bipyridine]-3-carbaldehyde
null
null
null
InChI=1S/C9H12O3/c1-9(2,3)12-8(10)7-5-4-6-11-7/h4-6H,1-3H3/i5D
ANAITDWVRCXPCV-UICOGKGYSA-N
[2H]C1=C(OC=C1)C(=O)OC(C)(C)C
C9H12O3
null
null
tert-butyl (3-²H)furan-2-carboxylate
null
null
null
InChI=1S/C28H40N2O9/c1-5-7-9-10-15-22(32)39-25-18(4)38-28(36)23(17(3)37-27(35)20(25)12-8-6-2)30-26(34)19-13-11-14-21(24(19)33)29-16-31/h11,13-14,16-18,20,23,25,33H,5-10,12,15H2,1-4H3,(H,29,31)(H,30,34)/t17-,18+,20-,23+,25+/m1/s1
ANAKHOBOPPOGCQ-SBOOETFBSA-N
CCCCCCC(=O)O[C@H]1[C@H](C)OC(=O)[C@@H](NC(=O)C2=C(O)C(NC=O)=CC=C2)[C@@H](C)OC(=O)[C@@H]1CCCC
C28H40N2O9
null
null
(2R,3S,6S,7R,8R)-8-butyl-3-(3-formamido-2-hydroxybenzamido)-2,6-dimethyl-4,9-dioxo-1,5-dioxonan-7-yl heptanoate
null
null
null
InChI=1S/C16H32O4Si/c1-11(2)13-14(20-21(8,9)15(3,4)5)12(10-17)18-16(6,7)19-13/h10-14H,1-9H3/t12-,13+,14-/m0/s1
ANAMUZJBYRXIQJ-MJBXVCDLSA-N
CC(C)[C@@H]1[C@H]([C@@H](OC(O1)(C)C)C=O)O[Si](C)(C)C(C)(C)C
C16H32O4Si
CC(C)C1C(C(OC(O1)(C)C)C=O)O[Si](C)(C)C(C)(C)C
(4R,5R,6R)-5-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-6-propan-2-yl-1,3-dioxane-4-carbaldehyde
(4R,5R,6R)-5-[(tert-butyldimethylsilyl)oxy]-2,2-dimethyl-6-(propan-2-yl)-1,3-dioxane-4-carbaldehyde
{"alternativeParents":["CHEMONTID:0001314","CHEMONTID:0004479","CHEMONTID:0003200","CHEMONTID:0004140","CHEMONTID:0003998","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0000124"],"directParent":"CHEMONTID:0004472","intermediateNodes":["CHEMONTID:0001656"],"kingdom":"CHEMONTID:0000000","molecularFramework":"Aliphat...
null
null
InChI=1S/C25H25N3O5/c1-16-21(25(30)31-2)10-19(14-28-16)23(13-27)22(18-7-5-17(12-26)6-8-18)11-24(29)33-15-20-4-3-9-32-20/h5-8,10,14,20,22-23H,3-4,9,11,15H2,1-2H3/t20?,22-,23-/m1/s1
ANAMXDKUMFMGSI-JHRSTNGLSA-N
COC(=O)C1=CC(=CN=C1C)[C@@H](C#N)[C@H](CC(=O)OCC1CCCO1)C1=CC=C(C=C1)C#N
C25H25N3O5
null
null
methyl 5-[(1S,2S)-1-cyano-2-(4-cyanophenyl)-4-oxo-4-[(oxolan-2-yl)methoxy]butyl]-2-methylpyridine-3-carboxylate
null
null
null
InChI=1S/C21H21BrClN7O2/c1-4-6-14-10-24-11-18(20(14)23)29-13(2)9-19(25-29)32-12-15-16(22)7-5-8-17(15)30-21(31)28(3)26-27-30/h5,7-11H,4,6,12H2,1-3H3
ANAQXMPTTVOBRU-UHFFFAOYSA-N
CCCC1=C(Cl)C(=CN=C1)N1N=C(OCC2=C(C=CC=C2Br)N2N=NN(C)C2=O)C=C1C
C21H21BrClN7O2
null
null
1-[3-bromo-2-({[1-(4-chloro-5-propylpyridin-3-yl)-5-methyl-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/C27H25ClN2O3/c1-17(2)30-24-14-5-18(3)15-23(24)29-26(30)16-25(19-6-10-21(28)11-7-19)33-27(31)20-8-12-22(32-4)13-9-20/h5-17H,1-4H3
ANARCLREQYBNRP-UHFFFAOYSA-N
COC1=CC=C(C=C1)C(=O)OC(=CC1=NC2=CC(C)=CC=C2N1C(C)C)C1=CC=C(Cl)C=C1
C27H25ClN2O3
COC1=CC=C(C=C1)C(=O)OC(=CC1=NC2=CC(C)=CC=C2N1C(C)C)C1=CC=C(Cl)C=C1
[1-(4-chlorophenyl)-2-(5-methyl-1-propan-2-ylbenzimidazol-2-yl)ethenyl] 4-methoxybenzoate
1-(4-chlorophenyl)-2-[5-methyl-1-(propan-2-yl)-1H-1,3-benzodiazol-2-yl]ethenyl 4-methoxybenzoate
null
{"ep":2,"us":1,"wo":2}
null
InChI=1S/C19H13Cl2N5O/c20-13-1-3-14(4-2-13)25-19(27)16-9-23-18-15(17(16)21)10-24-26(18)11-12-5-7-22-8-6-12/h1-10H,11H2,(H,25,27)
ANASONRLSJVDKT-UHFFFAOYSA-N
ClC1=CC=C(NC(=O)C2=CN=C3N(CC4=CC=NC=C4)N=CC3=C2Cl)C=C1
C19H13Cl2N5O
C1=CC(=CC=C1NC(=O)C2=CN=C3C(=C2Cl)C=NN3CC4=CC=NC=C4)Cl
4-chloro-N-(4-chlorophenyl)-1-(pyridin-4-ylmethyl)pyrazolo[3,4-b]pyridine-5-carboxamide
4-chloro-N-(4-chlorophenyl)-1-[(pyridin-4-yl)methyl]-1H-pyrazolo[3,4-b]pyridine-5-carboxamide
null
{"wo":1}
null
InChI=1S/C20H27N5O3/c1-5-17(18(24-27-3)12-14-10-11-14)23-22-13-15-8-6-7-9-16(15)19(25-28-4)20(26)21-2/h6-9,13-14H,5,10-12H2,1-4H3,(H,21,26)/b22-13+,23-17+,24-18+,25-19+
ANAXOARCDFDJJZ-LTYSPNFJSA-N
CC/C(=N\N=C\C1=C(C=CC=C1)/C(=N\OC)/C(=O)NC)/C(/CC1CC1)=N/OC
C20H27N5O3
CCC(=NN=CC1=C(C=CC=C1)C(=NOC)C(=O)NC)C(CC1CC1)=NOC
null
(2E)-2-{2-[(1E)-[(E)-2-[(2E)-1-cyclopropyl-2-(methoxyimino)pentan-3-ylidene]hydrazin-1-ylidene]methyl]phenyl}-2-(methoxyimino)-N-methylacetamide
null
null
null
InChI=1S/C21H16F4N2O2/c22-16-4-2-6-18(12-16)27-20(28)15-3-1-5-17(11-15)26-13-14-7-9-19(10-8-14)29-21(23,24)25/h1-12,26H,13H2,(H,27,28)
ANBJIKFLNMXSLR-UHFFFAOYSA-N
FC1=CC=CC(NC(=O)C2=CC(NCC3=CC=C(OC(F)(F)F)C=C3)=CC=C2)=C1
C21H16F4N2O2
null
null
N-(3-fluorophenyl)-3-({[4-(trifluoromethoxy)phenyl]methyl}amino)benzamide
null
null
null
InChI=1S/C63H39N5/c1-4-17-40(18-5-1)61-64-62(41-19-6-2-7-20-41)66-63(65-61)46-24-13-23-44(38-46)42-21-12-22-43(37-42)45-35-36-55-53(39-45)59-50(29-15-33-56(59)67(55)47-25-8-3-9-26-47)49-28-16-34-57-58(49)52-31-14-30-51-48-27-10-11-32-54(48)68(57)60(51)52/h1-39H
ANBKFXGRQZXGSQ-UHFFFAOYSA-N
C1=CC=C(C=C1)N1C2=CC=C(C=C2C2=C(C=CC=C12)C1=C2C(=CC=C1)N1C3=CC=CC=C3C3=C1C2=CC=C3)C1=CC(=CC=C1)C1=CC(=CC=C1)C1=NC(=NC(=N1)C1=CC=CC=C1)C1=CC=CC=C1
C63H39N5
C1=CC=C(C=C1)N1C2=CC=C(C=C2C2=C(C=CC=C12)C1=C2C(=CC=C1)N1C3=CC=CC=C3C3=C1C2=CC=C3)C1=CC(=CC=C1)C1=CC(=CC=C1)C1=NC(=NC(=N1)C1=CC=CC=C1)C1=CC=CC=C1
null
6-{6-[3'-(4,6-diphenyl-1,3,5-triazin-2-yl)-[1,1'-biphenyl]-3-yl]-9-phenyl-9H-carbazol-4-yl}-1-azapentacyclo[10.6.1.0²,⁷.0⁸,¹⁹.0¹³,¹⁸]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaene
null
null
null
InChI=1S/C18H11BrCl3F3N2/c1-2-27-17(16(25)15-11(21)5-8(20)6-12(15)22)14(18(19)26-27)10-4-3-9(23)7-13(10)24/h3-7,16H,2H2,1H3
ANBLYKDBXSDNES-UHFFFAOYSA-N
CCN1N=C(Br)C(=C1C(F)C1=C(Cl)C=C(Cl)C=C1Cl)C1=C(F)C=C(F)C=C1
C18H11BrCl3F3N2
null
null
3-bromo-4-(2,4-difluorophenyl)-1-ethyl-5-[fluoro(2,4,6-trichlorophenyl)methyl]-1H-pyrazole
null
null
null
InChI=1S/C22H16F2N2O2/c23-16-7-4-6-15(12-16)19(14-25)18(22-20(24)10-5-11-26-22)13-21(27)28-17-8-2-1-3-9-17/h1-12,18-19H,13H2/t18-,19+/m0/s1
ANBOSKAQKYJZFG-QINVSXPYSA-N
FC1=CC=CC(=C1)[C@@H](C#N)[C@H](CC(=O)OC1=CC=CC=C1)C1=C(F)C=CC=N1
C22H16F2N2O2
null
null
phenyl (3S,4S)-4-cyano-4-(3-fluorophenyl)-3-(3-fluoropyridin-2-yl)butanoate
null
null
null
InChI=1S/C24H21ClF3N5OS/c1-4-14-8-22(16(23(27)28)9-15(14)20-10-18(25)13(2)11-29-20)35-12-17-19(26)6-5-7-21(17)33-24(34)32(3)30-31-33/h5-11,23H,4,12H2,1-3H3
ANBPTLXPMBFBDC-UHFFFAOYSA-N
CCC1=C(C=C(C(F)F)C(SCC2=C(C=CC=C2F)N2N=NN(C)C2=O)=C1)C1=CC(Cl)=C(C)C=N1
C24H21ClF3N5OS
null
null
1-[2-({[4-(4-chloro-5-methylpyridin-2-yl)-2-(difluoromethyl)-5-ethylphenyl]sulfanyl}methyl)-3-fluorophenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C42H68N14O14/c1-9-19(2)32(41(68)56-12-10-11-29(56)40(67)51-23(6)36(63)52-25(8)42(69)70)55-39(66)28(17-57)53-31(59)16-45-30(58)15-46-38(65)27(13-26-14-44-18-47-26)54-37(64)24(7)50-35(62)22(5)49-34(61)21(4)48-33(60)20(3)43/h14,18-25,27-29,32,57H,9-13,15-17,43H2,1-8H3,(H,44,47)(H,45,58)(H,46,65)(H,48,60)(H,49,61)...
ANBPTYWAGWWUGC-XDUAOGKDSA-N
CC[C@H](C)[C@H](NC(=O)[C@H](CO)NC(=O)CNC(=O)CNC(=O)[C@H](CC1=CN=CN1)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](C)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(O)=O
C42H68N14O14
null
null
(2S)-2-[(2S)-2-{[(2S)-1-[(2S,3S)-2-[(2S)-2-(2-{2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-aminopropanamido]propanamido]propanamido]propanamido]-3-(1H-imidazol-5-yl)propanamido]acetamido}acetamido)-3-hydroxypropanamido]-3-methylpentanoyl]pyrrolidin-2-yl]formamido}propanamido]propanoic acid
null
null
null
InChI=1S/C17H17FN4O/c1-3-7-21(2)17(23)14-5-4-6-16-15(14)11-22(20-16)13-8-12(18)9-19-10-13/h4-6,8-11H,3,7H2,1-2H3
ANBSUYQAJASAKO-UHFFFAOYSA-N
CCCN(C)C(=O)C1=CC=CC2=NN(C=C12)C1=CN=CC(F)=C1
C17H17FN4O
null
null
2-(5-fluoropyridin-3-yl)-N-methyl-N-propyl-2H-indazole-4-carboxamide
null
null
null
InChI=1S/C11H13F3N2O/c12-11(13,14)17-10-3-1-9(2-4-10)16-6-5-8(15)7-16/h1-4,8H,5-7,15H2
ANBUYBAVSZVZPU-UHFFFAOYSA-N
C1CN(CC1N)C2=CC=C(C=C2)OC(F)(F)F
C11H13F3N2O
C1CN(CC1N)C2=CC=C(C=C2)OC(F)(F)F
1-[4-(trifluoromethoxy)phenyl]pyrrolidin-3-amine
1-[4-(trifluoromethoxy)phenyl]pyrrolidin-3-amine
{"intermediateNodes":[],"alternativeParents":["CHEMONTID:0004742","CHEMONTID:0002341","CHEMONTID:0003901","CHEMONTID:0000284","CHEMONTID:0000090","CHEMONTID:0004160","CHEMONTID:0004139","CHEMONTID:0000323","CHEMONTID:0001517","CHEMONTID:0000469","CHEMONTID:0004150","CHEMONTID:0001027"],"substituents":["1-phenylpyrrolid...
{"ep":1}
null
InChI=1S/C15H15ClO4/c1-8-12(14(18)20-15(2,3)4)11-7-9(16)5-6-10(11)13(17)19-8/h5-7H,1-4H3
ANBWCUZYBFRJBA-UHFFFAOYSA-N
CC1=C(C2=C(C=CC(=C2)Cl)C(=O)O1)C(=O)OC(C)(C)C
C15H15ClO4
CC1=C(C2=C(C=CC(=C2)Cl)C(=O)O1)C(=O)OC(C)(C)C
tert-butyl 6-chloro-3-methyl-1-oxoisochromene-4-carboxylate
tert-butyl 6-chloro-3-methyl-1-oxo-1H-isochromene-4-carboxylate
null
null
null
InChI=1S/C23H19BrF2N2O4S/c1-6-12-7-8-13-9-10-15(33-21(25)26)16(14(13)11-12)17-18(19(24)27-28(5)20(17)29)31-22(30)32-23(2,3)4/h1,7-11,21H,2-5H3
ANBXJUSDJSBKNN-UHFFFAOYSA-N
CN1N=C(Br)C(OC(=O)OC(C)(C)C)=C(C1=O)C1=C(SC(F)F)C=CC2=C1C=C(C=C2)C#C
C23H19BrF2N2O4S
null
null
3-bromo-5-{2-[(difluoromethyl)sulfanyl]-7-ethynylnaphthalen-1-yl}-1-methyl-6-oxo-1,6-dihydropyridazin-4-yl tert-butyl carbonate
null
null
null
InChI=1S/C13H18N2O3S.C5H11N/c1-11-5-7-12(8-6-11)19(17,18)14-13(16)15-9-3-2-4-10-15;1-2-4-6-5-3-1/h5-8H,2-4,9-10H2,1H3,(H,14,16);6H,1-5H2
ANBXQKOIERWFHQ-UHFFFAOYSA-N
C1CCNCC1.CC1=CC=C(C=C1)[S](=O)(=O)NC(=O)N1CCCCC1
C18H29N3O3S
null
null
N-(4-methylbenzenesulfonyl)piperidine-1-carboxamide; piperidine
null
null
null
InChI=1S/C10H14N2O2/c1-3-5-6-12-8-9(7-11-12)10(13)14-4-2/h3,7-8H,1,4-6H2,2H3
ANCBHSAXFTYNPT-UHFFFAOYSA-N
CCOC(=O)C1=CN(CCC=C)N=C1
C10H14N2O2
CCOC(=O)C1=CN(N=C1)CCC=C
ethyl 1-but-3-enylpyrazole-4-carboxylate
ethyl 1-(but-3-en-1-yl)-1H-pyrazole-4-carboxylate
{"alternativeParents":["CHEMONTID:0003890","CHEMONTID:0004144","CHEMONTID:0001238","CHEMONTID:0004139","CHEMONTID:0000323","CHEMONTID:0000278","CHEMONTID:0003940","CHEMONTID:0004150"],"directParent":"CHEMONTID:0002350","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecularFramework":"Aromatic heteromonocyclic ...
null
null
InChI=1S/C30H23N3O4/c1-16-9-3-7-13-21(16)32-23(34)15-20(28(32)35)24-18-11-5-6-12-19(18)27(31)26-25(24)29(36)33(30(26)37)22-14-8-4-10-17(22)2/h3-14,20H,15,31H2,1-2H3
ANCBJGXFKSOYFL-UHFFFAOYSA-N
CC1=C(C=CC=C1)N1C(=O)CC(C1=O)C1=C2C(=O)N(C(=O)C2=C(N)C2=CC=CC=C12)C1=C(C)C=CC=C1
C30H23N3O4
null
null
3-[9-amino-2-(2-methylphenyl)-1,3-dioxo-1H,2H,3H-benzo[f]isoindol-4-yl]-1-(2-methylphenyl)pyrrolidine-2,5-dione
null
null
null
InChI=1S/C18H21ClN6O6S4/c1-18(2,3)35-14(28)13(31-12(27)8-24-11(26)9-33-17(24)32)23-5-4-22(16(23)21-25(29)30)7-10-6-20-15(19)34-10/h6,13H,4-5,7-9H2,1-3H3/b21-16+
ANCBUCGXZKDCBX-LTGZKZEYSA-N
CC(C)(C)SC(=O)C(OC(=O)CN1C(=O)CSC1=S)N1CCN(CC2=CN=C(Cl)S2)\C1=N/[N](=O)=O
C18H21ClN6O6S4
null
null
2-(tert-butylsulfanyl)-1-[(2E)-3-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-(nitroimino)imidazolidin-1-yl]-2-oxoethyl 2-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)acetate
null
null
null
InChI=1S/C33H33F7N2O/c34-28-8-6-22(7-9-28)23-12-16-42(17-13-23)29-10-14-31(15-11-29,25-4-2-1-3-5-25)21-41-30(43)24-18-26(32(35,36)37)20-27(19-24)33(38,39)40/h1-9,18-20,23,29H,10-17,21H2,(H,41,43)
ANCCACIMFBJXGH-UHFFFAOYSA-N
C1CC(CCC1N2CCC(CC2)C3=CC=C(C=C3)F)(CNC(=O)C4=CC(=CC(=C4)C(F)(F)F)C(F)(F)F)C5=CC=CC=C5
C33H33F7N2O
C1CC(CCC1N2CCC(CC2)C3=CC=C(C=C3)F)(CNC(=O)C4=CC(=CC(=C4)C(F)(F)F)C(F)(F)F)C5=CC=CC=C5
N-[[4-[4-(4-fluorophenyl)piperidin-1-yl]-1-phenylcyclohexyl]methyl]-3,5-bis(trifluoromethyl)benzamide
N-({4-[4-(4-fluorophenyl)piperidin-1-yl]-1-phenylcyclohexyl}methyl)-3,5-bis(trifluoromethyl)benzamide
{"alternativeParents":["CHEMONTID:0004551","CHEMONTID:0000178","CHEMONTID:0000321","CHEMONTID:0003899","CHEMONTID:0001100","CHEMONTID:0002674","CHEMONTID:0001031","CHEMONTID:0002239","CHEMONTID:0001663","CHEMONTID:0000347","CHEMONTID:0004139","CHEMONTID:0001027","CHEMONTID:0003940","CHEMONTID:0001517","CHEMONTID:000032...
{"ep":1,"jp":1}
null
InChI=1S/C21H24N2O4.C2H4O2.Mn/c1-26-18-10-3-6-14(20(18)24)12-22-16-8-5-9-17(16)23-13-15-7-4-11-19(27-2)21(15)25;1-2(3)4;/h3-4,6-7,10-13,16-17,24-25H,5,8-9H2,1-2H3;1H3,(H,3,4);/q;;+3/p-3/t16-,17+;;
ANCHELAAZYBILA-VWDRLOGHSA-K
[H][C@@]12CCC[C@]1([H])[N]1=CC3=CC=CC(OC)=C3[O-][Mn+3]11([O-]C(C)=O)[O-]C3=C(OC)C=CC=C3C=[N]21 |r,wU:5.6,1.0,c:12,16,27,31,33,t:8,10,36,(7.31,3.89,;8.02,2.66,;8.02,,;6.47,,;5.69,1.33,;6.47,2.66,;6.47,1.23,;5.71,4,;4.28,3.4,;2.95,4.17,;1.62,3.4,;.29,4.17,;.29,5.72,;1.62,6.5,;1.62,7.92,;,8.85,;2.95,5.73,;4.17,6.68,;7.27,...
C23H25MnN2O6
[H]C12CCCC1([H])[N]1=CC3=CC=CC(OC)=C3[O-][Mn+3]11([O-]C(C)=O)[O-]C3=C(OC)C=CC=C3C=[N]21
null
null
null
null
null
InChI=1S/C50H31NO2S/c1-50(2)36-13-4-6-15-38(36)51(39-16-7-5-14-37(39)50)40-25-24-32(30-21-22-34-33-12-3-8-17-42(33)54-43(34)27-30)47-48(52)46-35-23-20-29-11-9-10-28-18-19-31(45(35)44(28)29)26-41(46)53-49(40)47/h3-27H,1-2H3
ANCJXPYEIVOCBC-UHFFFAOYSA-N
CC1(C)C2=CC=CC=C2N(C2=CC=CC=C12)C1=C2OC3=C(C(=O)C2=C(C=C1)C1=CC=C2C(SC4=CC=CC=C24)=C1)C1=C2C(C=CC4=C2C(C=C1)=CC=C4)=C3
C50H31NO2S
CC1(C)C2=CC=CC=C2N(C2=CC=CC=C12)C1=C2OC3=C(C(=O)C2=C(C=C1)C1=CC=C2C(SC4=CC=CC=C24)=C1)C1=C2C(C=CC4=C2C(C=C1)=CC=C4)=C3
null
8-(9,9-dimethyl-9,10-dihydroacridin-10-yl)-5-{8-thiatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaen-5-yl}-10-oxahexacyclo[14.6.2.0²,¹¹.0⁴,⁹.0¹³,²³.0²⁰,²⁴]tetracosa-1(23),2(11),4,6,8,12,14,16(24),17,19,21-undecaen-3-one
null
null
null
InChI=1S/2C22H34N2O4.C2H2O4/c2*1-5-16(2)24-13-18(25)14-28-19-8-10-22(15-23,11-9-19)17-6-7-20(26-3)21(12-17)27-4;3-1(4)2(5)6/h2*6-7,12,16,18-19,24-25H,5,8-11,13-14H2,1-4H3;(H,3,4)(H,5,6)
ANCNQECMIMNSAB-UHFFFAOYSA-N
CCC(C)NCC(O)COC1CCC(CC1)(C#N)C1=CC(OC)=C(OC)C=C1.CCC(C)NCC(O)COC1CCC(CC1)(C#N)C1=CC(OC)=C(OC)C=C1.OC(=O)C(O)=O
C46H70N4O12
null
null
bis(4-{3-[(butan-2-yl)amino]-2-hydroxypropoxy}-1-(3,4-dimethoxyphenyl)cyclohexane-1-carbonitrile); oxalic acid
null
null
null
InChI=1S/C32H22Cl2F6N4O10S/c33-22-11-20(31(35,36)37)12-23(34)25(22)44-27(26(24(13-41)43-44)55(48,49)32(38,39)40)42-28(45)50-16-21(54-30(47)52-15-19-9-5-2-6-10-19)17-53-29(46)51-14-18-7-3-1-4-8-18/h1-12,21H,14-17H2,(H,42,45)
ANCSKNVXDGRPSB-UHFFFAOYSA-N
FC(F)(F)C1=CC(Cl)=C(N2N=C(C#N)C(=C2NC(=O)OCC(COC(=O)OCC2=CC=CC=C2)OC(=O)OCC2=CC=CC=C2)[S](=O)(=O)C(F)(F)F)C(Cl)=C1
C32H22Cl2F6N4O10S
FC(F)(F)C1=CC(Cl)=C(N2N=C(C#N)C(=C2NC(=O)OCC(COC(=O)OCC2=CC=CC=C2)OC(=O)OCC2=CC=CC=C2)S(=O)(=O)C(F)(F)F)C(Cl)=C1
null
1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-{[(2,3-di{[(benzyloxy)carbonyl]oxy}propoxy)carbonyl]amino}-4-trifluoromethanesulfonyl-1H-pyrazole-3-carbonitrile
null
null
null
InChI=1S/C54H41NO/c1-53(2)44-26-12-9-21-41(44)50-42(24-14-27-45(50)53)51-36(34-17-6-5-7-18-34)22-15-28-47(51)55(48-29-16-23-40-39-20-10-13-30-49(39)56-52(40)48)35-31-32-38-37-19-8-11-25-43(37)54(3,4)46(38)33-35/h5-33H,1-4H3
ANCSTTOLAXXTRQ-UHFFFAOYSA-N
CC1(C2=CC=CC=C2C3=C(C=CC=C31)C4=C(C=CC=C4N(C5=CC6=C(C=C5)C7=CC=CC=C7C6(C)C)C8=CC=CC9=C8OC1=CC=CC=C91)C1=CC=CC=C1)C
C54H41NO
CC1(C2=CC=CC=C2C3=C(C=CC=C31)C4=C(C=CC=C4N(C5=CC6=C(C=C5)C7=CC=CC=C7C6(C)C)C8=CC=CC9=C8OC1=CC=CC=C91)C1=CC=CC=C1)C
N-(9,9-dimethylfluoren-2-yl)-N-[2-(9,9-dimethylfluoren-4-yl)-3-phenylphenyl]dibenzofuran-4-amine
N-(9,9-dimethyl-9H-fluoren-2-yl)-N-[2-(9,9-dimethyl-9H-fluoren-4-yl)-[1,1'-biphenyl]-3-yl]-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaen-6-amine
null
null
null
InChI=1S/C20H22N2P.BF4/c1-22(2)21-23(18-12-6-3-7-13-18,19-14-8-4-9-15-19)20-16-10-5-11-17-20;2-1(3,4)5/h3-17,21H,1-2H3;/q+1;-1
ANCTUWJRGDRDGV-UHFFFAOYSA-N
[F-][B+3]([F-])([F-])[F-].CN(C)N[P+](C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1
C20H22BF4N2P
null
null
(2,2-dimethylhydrazin-1-yl)triphenylphosphanium; [tris(λ²-fluoranidyl)-λ¹-boranetriiumyl]-λ²-fluoranide
null
null
null
InChI=1S/C20H15F4IN6O2S/c1-3-10-5-4-6-13(31-19(32)30(2)28-29-31)12(10)9-33-18-27-15(16(21)34-18)11-7-8-26-17(25)14(11)20(22,23)24/h4-8H,3,9H2,1-2H3
ANDBBIDUIVNJRA-UHFFFAOYSA-N
CCC1=CC=CC(N2N=NN(C)C2=O)=C1COC1=NC(=C(F)S1)C1=CC=NC(I)=C1C(F)(F)F
C20H15F4IN6O2S
null
null
1-{3-ethyl-2-[({5-fluoro-4-[2-iodo-3-(trifluoromethyl)pyridin-4-yl]-1,3-thiazol-2-yl}oxy)methyl]phenyl}-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C13H22O2/c1-5-15-12(14)7-11-6-10(2)8-13(3,4)9-11/h9-10H,5-8H2,1-4H3
ANDDTQCSEKJFTD-UHFFFAOYSA-N
CCOC(=O)CC1=CC(C)(C)CC(C)C1
C13H22O2
null
null
ethyl 2-(3,3,5-trimethylcyclohex-1-en-1-yl)acetate
null
null
null
InChI=1S/C22H15N5O/c23-11-17-3-2-15(12-25-17)21-20-10-16-9-14(1-4-19(16)22(20)27-26-21)13-28-18-5-7-24-8-6-18/h1-9,12H,10,13H2,(H,26,27)
ANDDUQKEBJIFDP-UHFFFAOYSA-N
C1C2=C(C=CC(=C2)COC3=CC=NC=C3)C4=C1C(=NN4)C5=CN=C(C=C5)C#N
C22H15N5O
C1C2=C(C=CC(=C2)COC3=CC=NC=C3)C4=C1C(=NN4)C5=CN=C(C=C5)C#N
5-[6-(pyridin-4-yloxymethyl)-1,4-dihydroindeno[2,1-d]pyrazol-3-yl]pyridine-2-carbonitrile
5-{6-[(pyridin-4-yloxy)methyl]-1H,4H-indeno[1,2-c]pyrazol-3-yl}pyridine-2-carbonitrile
null
{"ca":1,"ep":1,"jp":1,"us":1,"wo":1}
null
InChI=1S/C23H27N5O3S/c1-6-30-20-9-7-8-19(28-23(29)27(5)25-26-28)18(20)12-31-21-11-14(2)17(10-15(21)3)22-24-16(4)13-32-22/h7-11,22H,6,12-13H2,1-5H3
ANDKLYNBNHJRRG-UHFFFAOYSA-N
CCOC1=CC=CC(N2N=NN(C)C2=O)=C1COC1=C(C)C=C(C2SCC(C)=N2)C(C)=C1
C23H27N5O3S
null
null
1-(2-{[2,5-dimethyl-4-(4-methyl-2,5-dihydro-1,3-thiazol-2-yl)phenoxy]methyl}-3-ethoxyphenyl)-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C16H24N4O4/c1-3-17-13(21)5-7-15(23)19-9-11-20(12-10-19)16(24)8-6-14(22)18-4-2/h3-4H,1-2,5-12H2,(H,17,21)(H,18,22)
ANDMHJGBCIENEZ-UHFFFAOYSA-N
C=CNC(=O)CCC(=O)N1CCN(CC1)C(=O)CCC(=O)NC=C
C16H24N4O4
null
null
N-ethenyl-4-{4-[3-(ethenylcarbamoyl)propanoyl]piperazin-1-yl}-4-oxobutanamide
null
null
null
InChI=1S/C21H19N7O2.2C2HF3O2/c29-21-23-11-15(12-24-21)18-10-19(27-20(26-18)28-5-7-30-8-6-28)25-16-9-14-3-1-2-4-17(14)22-13-16;2*3-2(4,5)1(6)7/h1-4,9-13H,5-8H2,(H,23,24,29)(H,25,26,27);2*(H,6,7)
ANDOJPOGFJDBEX-UHFFFAOYSA-N
OC(=O)C(F)(F)F.OC(=O)C(F)(F)F.O=C1NC=C(C=N1)C1=NC(=NC(NC2=CC3=C(C=CC=C3)N=C2)=C1)N1CCOCC1
C25H21F6N7O6
null
null
2-(morpholin-4-yl)-6-[(quinolin-3-yl)amino]-1',2'-dihydro-[4,5'-bipyrimidin]-2'-one; bis(trifluoroacetic acid)
null
null
null
InChI=1S/C35H43F3N4O9S/c1-34(2,3)51-33(44)39-17-20-48-22-21-47-19-15-32(43)40-24-25-9-14-29-31(23-25)49-30-8-5-4-7-28(30)42(29)18-6-16-41-52(45,46)27-12-10-26(11-13-27)50-35(36,37)38/h4-5,7-14,23,41H,6,15-22,24H2,1-3H3,(H,39,44)(H,40,43)
ANDOJTJHLBWZCJ-UHFFFAOYSA-N
CC(C)(C)OC(=O)NCCOCCOCCC(=O)NCC1=CC=C2N(CCCN[S](=O)(=O)C3=CC=C(OC(F)(F)F)C=C3)C3=CC=CC=C3OC2=C1
C35H43F3N4O9S
CC(C)(C)OC(=O)NCCOCCOCCC(=O)NCC1=CC=C2N(CCCNS(=O)(=O)C3=CC=C(OC(F)(F)F)C=C3)C3=CC=CC=C3OC2=C1
null
tert-butyl N-{2-[2-(2-{[(10-{3-[4-(trifluoromethoxy)benzenesulfonamido]propyl}-10H-phenoxazin-3-yl)methyl]carbamoyl}ethoxy)ethoxy]ethyl}carbamate
null
null
null
InChI=1S/C6H6F2N4O11/c1-21-4-22-2(5(7,9(13)14)10(15)16)3(23-4)6(8,11(17)18)12(19)20/h2-4H,1H3
ANDVEDAREDWZCO-UHFFFAOYSA-N
COC1OC(C(O1)C([N+](=O)[O-])([N+](=O)[O-])F)C([N+](=O)[O-])([N+](=O)[O-])F
C6H6F2N4O11
COC1OC(C(O1)C([N+](=O)[O-])([N+](=O)[O-])F)C([N+](=O)[O-])([N+](=O)[O-])F
4,5-bis[fluoro(dinitro)methyl]-2-methoxy-1,3-dioxolane
4,5-bis(fluorodinitromethyl)-2-methoxy-1,3-dioxolane
null
null
null
InChI=1S/C32H26N8O3/c1-41-21-10-4-7-18(13-21)26(24-16-35-39-29(33)27(37-31(24)39)19-8-5-11-22(14-19)42-2)25-17-36-40-30(34)28(38-32(25)40)20-9-6-12-23(15-20)43-3/h4-17,26,33-34H,1-3H3
ANDVZQSTPFLEKI-UHFFFAOYSA-N
COC1=CC=CC(=C1)C(C1=C2N=C(C(=N)N2N=C1)C1=CC(OC)=CC=C1)C1=C2N=C(C(=N)N2N=C1)C1=CC(OC)=CC=C1
C32H26N8O3
null
null
7-{[3-imino-2-(3-methoxyphenyl)-3H-pyrazolo[1,5-a]imidazol-7-yl](3-methoxyphenyl)methyl}-2-(3-methoxyphenyl)-3H-pyrazolo[1,5-a]imidazol-3-imine
null
null
null
InChI=1S/C24H23FN6O2S/c1-15(32)28-18-4-3-5-19(14-18)29-23-26-11-10-20(30-23)22-21(16-6-8-17(25)9-7-16)31-24(34-22)27-12-13-33-2/h3-11,14H,12-13H2,1-2H3,(H,27,31)(H,28,32)(H,26,29,30)
ANDXYULMNKSBHS-UHFFFAOYSA-N
COCCNC1=NC(=C(S1)C1=NC(NC2=CC(NC(C)=O)=CC=C2)=NC=C1)C1=CC=C(F)C=C1
C24H23FN6O2S
null
null
N-[3-({4-[4-(4-fluorophenyl)-2-[(2-methoxyethyl)amino]-1,3-thiazol-5-yl]pyrimidin-2-yl}amino)phenyl]acetamide
null
null
null
InChI=1S/C58H86N18O14/c1-5-30(3)46(59)54(87)74-41(23-32-15-17-35(78)18-16-32)50(83)72-42(24-33-26-67-37-12-8-7-11-36(33)37)51(84)70-39(19-20-45(79)80)49(82)73-43(25-34-27-64-29-68-34)52(85)69-38(13-9-21-65-57(60)61)48(81)75-44(28-77)53(86)76-47(31(4)6-2)55(88)71-40(56(89)90)14-10-22-66-58(62)63/h7-8,11-12,15-18,26-27,2...
ANEFVHJUBRKDDE-DIXONEFOSA-N
CC[C@H](C)[C@H](N)C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)N[C@@H](CC1=CNC2=CC=CC=C12)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CC1=CN=CN1)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CO)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CCCNC(N)=N)C(O)=O
C58H86N18O14
null
null
(2S)-2-[(2S,3S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S,3S)-2-amino-3-methylpentanamido]-3-(4-hydroxyphenyl)propanamido]-3-(1H-indol-3-yl)propanamido]-4-carboxybutanamido]-3-(1H-imidazol-5-yl)propanamido]-5-carbamimidamidopentanamido]-3-hydroxypropanamido]-3-methylpentanamido]-5-carbamimidamidopentanoic ...
null
null
null
InChI=1S/C27H28O2/c1-23(2)16-22-29-26(17-9-10-18-26)20-21-27(28,25-13-7-4-8-14-25)19-15-24-11-5-3-6-12-24/h3-8,11-14,16,28H,9-10,17-18,22H2,1-2H3
ANEGRDSNCBJMHI-UHFFFAOYSA-N
CC(C)=CCOC1(CCCC1)C#CC(O)(C#CC1=CC=CC=C1)C1=CC=CC=C1
C27H28O2
null
null
1-{1-[(3-methylbut-2-en-1-yl)oxy]cyclopentyl}-3,5-diphenylpenta-1,4-diyn-3-ol
null
null
null
InChI=1S/C27H42N14O8/c1-13(28)22(45)39-19(7-20(29)42)26(49)41-18(6-15-9-33-12-37-15)25(48)40-17(5-14-8-32-11-36-14)24(47)38-16(3-2-4-34-27(30)31)23(46)35-10-21(43)44/h8-9,11-13,16-19H,2-7,10,28H2,1H3,(H2,29,42)(H,32,36)(H,33,37)(H,35,46)(H,38,47)(H,39,45)(H,40,48)(H,41,49)(H,43,44)(H4,30,31,34)/t13-,16-,17-,18-,19-/m0/...
ANEOEYOUDHVROR-CTXVOCDESA-N
C[C@H](N)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC1=CN=CN1)C(=O)N[C@@H](CC1=CN=CN1)C(=O)N[C@@H](CCCNC(N)=N)C(=O)NCC(O)=O
C27H42N14O8
null
null
2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-aminopropanamido]-3-carbamoylpropanamido]-3-(1H-imidazol-5-yl)propanamido]-3-(1H-imidazol-5-yl)propanamido]-5-carbamimidamidopentanamido]acetic acid
null
null
null
InChI=1S/C29H52N2O7Si2/c1-15-17-29(31-18-16-21(32)30-25(31)34)23(36-24(33)26(2,3)4)22(38-40(13,14)28(8,9)10)20(37-29)19-35-39(11,12)27(5,6)7/h15-16,18,20,22-23H,1,17,19H2,2-14H3,(H,30,32,34)/t20-,22-,23+,29-/m1/s1
ANEONMLCOAHBOM-VBWPBCICSA-N
CC(C)(C)C(=O)O[C@H]1[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](CO[Si](C)(C)C(C)(C)C)O[C@@]1(CC=C)N1C=CC(=O)NC1=O
C29H52N2O7Si2
CC(C)(C)C(=O)OC1C(O[Si](C)(C)C(C)(C)C)C(CO[Si](C)(C)C(C)(C)C)OC1(CC=C)N1C=CC(=O)NC1=O
null
(2R,3S,4R,5R)-4-[(tert-butyldimethylsilyl)oxy]-5-{[(tert-butyldimethylsilyl)oxy]methyl}-2-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)-2-(prop-2-en-1-yl)oxolan-3-yl 2,2-dimethylpropanoate
null
null
null
InChI=1S/C32H40N2O2/c1-3-14-33(15-4-1)18-8-20-35-26-12-13-28-30(23-26)29-11-7-10-25-22-27(24-31(28)32(25)29)36-21-9-19-34-16-5-2-6-17-34/h7,10-13,22-24H,1-6,8-9,14-21H2
ANEPLANTZKKXPF-UHFFFAOYSA-N
C(COC1=CC=C2C(=C1)C1=CC=CC3=CC(OCCCN4CCCCC4)=CC2=C13)CN1CCCCC1
C32H40N2O2
null
null
1-[3-({8-[3-(piperidin-1-yl)propoxy]fluoranthen-2-yl}oxy)propyl]piperidine
null
null
null
InChI=1S/C20H23FN4O2S/c1-26-16-10-15(11-17(12-16)27-2)19-23-24-20(25(19)9-5-8-22)28-13-14-6-3-4-7-18(14)21/h3-4,6-7,10-12H,5,8-9,13,22H2,1-2H3
AIUHXQXUUTUKBW-UHFFFAOYSA-N
COC1=CC(=CC(OC)=C1)C1=NN=C(SCC2=C(F)C=CC=C2)N1CCCN
C20H23FN4O2S
COC1=CC(=CC(OC)=C1)C1=NN=C(SCC2=C(F)C=CC=C2)N1CCCN
null
3-[3-(3,5-dimethoxyphenyl)-5-{[(2-fluorophenyl)methyl]sulfanyl}-4H-1,2,4-triazol-4-yl]propan-1-amine
null
null
null
InChI=1S/C16H15N3O2/c1-18-15(20)8-9-16(21)19-14-7-6-11(10-17)12-4-2-3-5-13(12)14/h2-7H,8-9H2,1H3,(H,18,20)(H,19,21)
AIUJXDVJOODRMT-UHFFFAOYSA-N
CNC(=O)CCC(=O)NC1=CC=C(C#N)C2=C1C=CC=C2
C16H15N3O2
null
null
N'-(4-cyanonaphthalen-1-yl)-N-methylbutanediamide
null
null
null
InChI=1S/C113H176N28O29S/c1-56(2)36-71(115)95(151)128-77(39-59(7)8)102(158)129-81(45-69-48-117-55-121-69)105(161)139-91(62(13)14)110(166)132-76(38-58(5)6)99(155)122-63(15)93(149)127-78(42-66-26-19-18-20-27-66)103(159)137-85(51-143)106(162)125-73(30-23-24-34-114)97(153)136-86(52-144)107(163)138-87(53-171)108(164)130-80(...
AIUKPMNHKOATNG-MZPASGPFSA-N
CC(C)C[C@H](N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC1=CN=CN1)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(C)C)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](CCCCN)C(=O)N[C@@H](CO)C(=O)N[C@@H](CS)C(=O)N[C@@H](CC1=CN=CN1)C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC1=CNC2=CC=CC=C12)C(=O)N[C@@H](C)C(=O)N[C...
C113H176N28O29S
null
null
(2S)-2-[(2S,3R)-2-[(2S)-2-[(2S)-2-{2-[(2S)-2-[(2S)-2-[(2S)-2-{[(2S)-1-[(2S)-2-[(2S)-2-[(2R)-2-[(2S)-2-[(2S)-6-amino-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-amino-4-methylpentanamido]-4-methylpentanamido]-3-(1H-imidazol-5-yl)propanamido]-3-methylbutanamido]-4-methylpentanamido]propanamido]-3-ph...
null
null
null
InChI=1S/C33H36N8O2S/c1-21-36-30(31(44-21)23-7-6-8-24(18-23)32-37-33(43)39-38-32)27(42)17-22-13-14-28(35-19-22)40-16-15-34-29(40)20-41(25-9-2-3-10-25)26-11-4-5-12-26/h6-8,13-16,18-19,25-26H,2-5,9-12,17,20H2,1H3,(H2,37,38,39,43)
AIUMMPWMERGDRT-UHFFFAOYSA-N
CC1=NC(C(=O)CC2=CN=C(C=C2)N2C=CN=C2CN(C2CCCC2)C2CCCC2)=C(S1)C1=CC(=CC=C1)C1=NNC(=O)N1
C33H36N8O2S
null
null
3-(3-{4-[2-(6-{2-[(dicyclopentylamino)methyl]-1H-imidazol-1-yl}pyridin-3-yl)acetyl]-2-methyl-1,3-thiazol-5-yl}phenyl)-4,5-dihydro-1H-1,2,4-triazol-5-one
null
null
null
InChI=1S/C23H38N2O4/c1-22(2,3)28-20(26)25(21(27)29-23(4,5)6)17-11-9-7-8-10-12-18-13-15-19(24)16-14-18/h13-16H,7-12,17,24H2,1-6H3
AIUNMRWGJSUZSP-UHFFFAOYSA-N
CC(C)(C)OC(=O)N(CCCCCCCC1=CC=C(C=C1)N)C(=O)OC(C)(C)C
C23H38N2O4
CC(C)(C)OC(=O)N(CCCCCCCC1=CC=C(C=C1)N)C(=O)OC(C)(C)C
tert-butyl N-[7-(4-aminophenyl)heptyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
tert-butyl N-[7-(4-aminophenyl)heptyl]-N-[(tert-butoxy)carbonyl]carbamate
null
null
null
InChI=1S/C31H37F5O3/c1-3-5-19-7-8-20-15-22-16-25(27(33)28(34)30(22)38-29(20)26(19)32)39-31(35,36)23-12-9-18(10-13-23)21-11-14-24(6-4-2)37-17-21/h7-8,16,18,21,23-24H,3-6,9-15,17H2,1-2H3/t18-,21-,23-,24-/m1/s1
AIUPFTBHHRUTPD-JLXYHHRXSA-N
[H][C@@]1(CC[C@@H](CC1)C(F)(F)OC1=C(F)C(F)=C2OC3=C(F)C(CCC)=CC=C3CC2=C1)[C@]1([H])CC[C@@H](CCC)OC1
C31H37F5O3
null
null
2-{difluoro[(1S,4r)-4-[(3S,6R)-6-propyloxan-3-yl]cyclohexyl]methoxy}-3,4,5-trifluoro-6-propyl-9H-xanthene
null
null
null
InChI=1S/C25H20F6N6O2/c1-5-15-8-7-9-20(37-23(38)35(4)33-34-37)18(15)13-39-21-11-10-16(12-19(21)24(26,27)28)36-14(3)17(6-2)22(32-36)25(29,30)31/h1,7-12H,6,13H2,2-4H3
AIUPVOSGARGNFJ-UHFFFAOYSA-N
CCC1=C(C)N(N=C1C(F)(F)F)C1=CC(=C(OCC2=C(C=CC=C2C#C)N2N=NN(C)C2=O)C=C1)C(F)(F)F
C25H20F6N6O2
null
null
1-[2-({4-[4-ethyl-5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]-2-(trifluoromethyl)phenoxy}methyl)-3-ethynylphenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C24H25N5O/c30-16-19-17-8-2-4-10-20(17)26-22(19)24-27-21-11-5-3-9-18(21)23(28-24)25-12-15-29-13-6-1-7-14-29/h2-5,8-11,16,26H,1,6-7,12-15H2,(H,25,27,28)
AIURNWIJBCPCEB-UHFFFAOYSA-N
C1CCN(CC1)CCNC2=NC(=NC3=CC=CC=C32)C4=C(C5=CC=CC=C5N4)C=O
C24H25N5O
C1CCN(CC1)CCNC2=NC(=NC3=CC=CC=C32)C4=C(C5=CC=CC=C5N4)C=O
2-[4-(2-piperidin-1-ylethylamino)quinazolin-2-yl]-1H-indole-3-carbaldehyde
2-(4-{[2-(piperidin-1-yl)ethyl]amino}quinazolin-2-yl)-1H-indole-3-carbaldehyde
null
null
null
InChI=1S/C25H19F3N2O3/c1-30-14-18(17-12-11-16(26)13-20(17)28)25(24(30)33,22(31)15-7-3-2-4-8-15)23(32)29-21-10-6-5-9-19(21)27/h2-13,18H,14H2,1H3,(H,29,32)
AIUVIIKMCIMGLZ-UHFFFAOYSA-N
CN1CC(C2=C(F)C=C(F)C=C2)C(C(=O)NC2=C(F)C=CC=C2)(C(=O)C2=CC=CC=C2)C1=O
C25H19F3N2O3
null
null
3-benzoyl-4-(2,4-difluorophenyl)-N-(2-fluorophenyl)-1-methyl-2-oxopyrrolidine-3-carboxamide
null
null
null
InChI=1S/C27H33N5O/c1-4-18-13-28-32(14-18)26-12-23(19-5-6-19)21(11-24(26)20-7-8-20)15-31(22-9-10-22)27(33)25-16-30(3)29-17(25)2/h11-14,16,19-20,22H,4-10,15H2,1-3H3
AIUVPBLOYMMXEL-UHFFFAOYSA-N
CCC1=CN(N=C1)C1=C(C=C(CN(C2CC2)C(=O)C2=CN(C)N=C2C)C(=C1)C1CC1)C1CC1
C27H33N5O
null
null
N-cyclopropyl-N-{[2,5-dicyclopropyl-4-(4-ethyl-1H-pyrazol-1-yl)phenyl]methyl}-1,3-dimethyl-1H-pyrazole-4-carboxamide
null
null
null
InChI=1S/C38H52N6O2/c45-37(41-26-20-31-16-22-39-23-17-31)43(35-12-5-1-2-6-13-35)29-33-10-9-11-34(28-33)30-44(36-14-7-3-4-8-15-36)38(46)42-27-21-32-18-24-40-25-19-32/h9-11,16-19,22-25,28,35-36H,1-8,12-15,20-21,26-27,29-30H2,(H,41,45)(H,42,46)
AIUWQMFRMRNGGG-UHFFFAOYSA-N
O=C(NCCC1=CC=NC=C1)N(CC1=CC(CN(C2CCCCCC2)C(=O)NCCC2=CC=NC=C2)=CC=C1)C1CCCCCC1
C38H52N6O2
O=C(NCCC1=CC=NC=C1)N(CC1=CC(CN(C2CCCCCC2)C(=O)NCCC2=CC=NC=C2)=CC=C1)C1CCCCCC1
null
1-cycloheptyl-1-({3-[(1-cycloheptyl{[2-(pyridin-4-yl)ethyl]carbamoyl}amino)methyl]phenyl}methyl)-3-[2-(pyridin-4-yl)ethyl]urea
null
null
null
InChI=1S/C23H19ClF4N4O3S/c1-4-34-21-20(12(2)11-36-21)13-8-16(24)19(9-17(13)25)35-10-14-15(23(26,27)28)6-5-7-18(14)32-22(33)31(3)29-30-32/h5-9,11H,4,10H2,1-3H3
AIVCQFYHFLRMBH-UHFFFAOYSA-N
CCOC1=C(C(C)=CS1)C1=CC(Cl)=C(OCC2=C(C=CC=C2C(F)(F)F)N2N=NN(C)C2=O)C=C1F
C23H19ClF4N4O3S
null
null
1-(2-{[2-chloro-4-(2-ethoxy-4-methylthiophen-3-yl)-5-fluorophenoxy]methyl}-3-(trifluoromethyl)phenyl)-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C18H12F2N6O/c1-11-7-22-18(23-8-11)27-15-5-4-13(19)16(20)17(15)26-10-14(24-25-26)12-3-2-6-21-9-12/h2-10H,1H3
AIVDGQWMKBLZTE-UHFFFAOYSA-N
CC1=CN=C(OC2=C(N3C=C(N=N3)C3=CN=CC=C3)C(F)=C(F)C=C2)N=C1
C18H12F2N6O
null
null
2-{3,4-difluoro-2-[4-(pyridin-3-yl)-1H-1,2,3-triazol-1-yl]phenoxy}-5-methylpyrimidine
null
null
null
InChI=1S/C68H94FN15O20/c1-10-38-24-42(104-9)19-20-43(38)39-17-15-37(16-18-39)23-48(60(97)76-47(57(71)94)26-51(88)73-29-34(2)3)77-61(98)49(27-54(92)93)78-62(99)50(32-85)79-63(100)55(35(4)86)82-66(103)68(8,28-40-13-11-12-14-44(40)69)84-64(101)56(36(5)87)81-52(89)31-74-59(96)46(21-22-53(90)91)80-65(102)67(6,7)83-58(95)45(...
AIVJINQQIVWIJA-LDNHJSHMSA-N
CCC1=C(C=CC(OC)=C1)C1=CC=C(C[C@H](NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@](C)(CC2=C(F)C=CC=C2)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(O)=O)NC(=O)C(C)(C)NC(=O)[C@@H](N)CC2=CN=CN2)[C@@H](C)O)[C@@H](C)O)C(=O)N[C@@H](CC(=O)NCC(C)C)C(N)=O)C=C1
C68H94FN15O20
null
null
(4S)-4-{2-[(2S)-2-amino-3-(1H-imidazol-5-yl)propanamido]-2-methylpropanamido}-4-[({[(1S,2R)-1-{[(1S)-1-{[(1S,2R)-1-{[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-1-carbamoyl-2-[(2-methylpropyl)carbamoyl]ethyl]carbamoyl}-2-{2'-ethyl-4'-methoxy-[1,1'-biphenyl]-4-yl}ethyl]carbamoyl}-2-carboxyethyl]carbamoyl}-2-hydroxyethyl]carbamoyl}-...
null
null
null
InChI=1S/C19H18N4O3.3Cl.2H2O.Ru/c1-13(15-8-7-11-17(12-15)23(25)26)20-18-14(2)21(3)22(19(18)24)16-9-5-4-6-10-16;;;;;;/h4-12H,1-3H3;;;;2*1H2;/q;3*-1;;;+2
AIVKOFHYSXPWEM-UHFFFAOYSA-N
CN1N(C2=[O][Ru++]([OH2])([OH2])([Cl-])([Cl-])([Cl-])[N](=C(C)C3=CC(=CC=C3)[N](=O)=O)C2=C1C)C1=CC=CC=C1
C19H22Cl3N4O5Ru
null
null
null
null
null
null
InChI=1S/C24H22F3N3OS/c1-13-8-22(32-2)23(24(13)31)21(30-29)11-17(14-4-3-5-16(25)9-14)18(12-28)15-6-7-19(26)20(27)10-15/h3-7,9-10,13,17-18H,8,11,29H2,1-2H3
AIVKVVAIELVLKW-UHFFFAOYSA-N
CSC1=C(C(CC(C(C#N)C2=CC(F)=C(F)C=C2)C2=CC(F)=CC=C2)=NN)C(=O)C(C)C1
C24H22F3N3OS
null
null
2-(3,4-difluorophenyl)-3-(3-fluorophenyl)-5-hydrazinylidene-5-[4-methyl-2-(methylsulfanyl)-5-oxocyclopent-1-en-1-yl]pentanenitrile
null
null
null
InChI=1S/C22H20ClNO2/c1-11-6-12(15-8-16(23)10-24-9-15)4-5-17(11)20-21(25)18-13-2-3-14(7-13)19(18)22(20)26/h4-6,8-10,13-14,18-19,25H,2-3,7H2,1H3/t13-,14+,18-,19+/m0/s1
AIVUBMVXAPAKTN-JZDGYHGHSA-N
[H][C@]12CC[C@]([H])(C1)[C@@]1([H])C(=O)C(=C(O)[C@@]21[H])C1=C(C)C=C(C=C1)C1=CN=CC(Cl)=C1
C22H20ClNO2
null
null
(1R,2R,6S,7S)-4-[4-(5-chloropyridin-3-yl)-2-methylphenyl]-5-hydroxytricyclo[5.2.1.0²,⁶]dec-4-en-3-one
null
null
null
InChI=1S/C18H11ClF5N3O/c19-13-7-26-8-14(27-5-4-25-10-27)15(13)16(9-28-16)11-2-1-3-12(6-11)17(20,21)18(22,23)24/h1-8,10H,9H2
AIVVOYFASYEOIF-UHFFFAOYSA-N
FC(F)(F)C(F)(F)C1=CC=CC(=C1)C1(CO1)C1=C(Cl)C=NC=C1N1C=CN=C1
C18H11ClF5N3O
null
null
3-chloro-5-(1H-imidazol-1-yl)-4-{2-[3-(1,1,2,2,2-pentafluoroethyl)phenyl]oxiran-2-yl}pyridine
null
null
null
InChI=1S/C36H30F3N5O5/c1-47-36(18-43(19-36)25-16-48-17-25)20-44-32-11-22(35(45)46)7-8-31(32)41-33(44)12-24-10-29(39)26(13-28(24)38)30-3-2-4-34(42-30)49-15-23-6-5-21(14-40)9-27(23)37/h2-11,13,25H,12,15-20H2,1H3,(H,45,46)
AIVWTQXBTXGLHJ-UHFFFAOYSA-N
COC1(CN(C1)C2COC2)CN3C4=C(C=CC(=C4)C(=O)O)N=C3CC5=CC(=C(C=C5F)C6=NC(=CC=C6)OCC7=C(C=C(C=C7)C#N)F)F
C36H30F3N5O5
COC1(CN(C1)C2COC2)CN3C4=C(C=CC(=C4)C(=O)O)N=C3CC5=CC(=C(C=C5F)C6=NC(=CC=C6)OCC7=C(C=C(C=C7)C#N)F)F
2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]pyridin-2-yl]-2,5-difluorophenyl]methyl]-3-[[3-methoxy-1-(oxetan-3-yl)azetidin-3-yl]methyl]benzimidazole-5-carboxylic acid
2-[(4-{6-[(4-cyano-2-fluorophenyl)methoxy]pyridin-2-yl}-2,5-difluorophenyl)methyl]-1-{[3-methoxy-1-(oxetan-3-yl)azetidin-3-yl]methyl}-1H-1,3-benzodiazole-6-carboxylic acid
null
null
null
InChI=1S/C21H19FN2O2S/c1-13-16(20(24-26-3)21(25)23-2)9-15(10-19(13)22)18-12-27-11-17(18)14-7-5-4-6-8-14/h4-12H,1-3H3,(H,23,25)
AIVYCIXZVCJWBB-UHFFFAOYSA-N
CNC(=O)C(=NOC)C1=C(C)C(F)=CC(=C1)C1=CSC=C1C1=CC=CC=C1
C21H19FN2O2S
null
null
2-[3-fluoro-2-methyl-5-(4-phenylthiophen-3-yl)phenyl]-2-(methoxyimino)-N-methylacetamide
null
null
null
InChI=1S/C30H38ClN2O2P/c1-32(36(35,27-6-3-2-4-7-27)21-22-8-11-24(31)12-9-22)25-13-14-28-23(18-25)10-15-29(34)33(28)26-19-30(20-26)16-5-17-30/h8-9,11-14,18,26-27H,2-7,10,15-17,19-21H2,1H3
AIVZAIIBIWEVKQ-UHFFFAOYSA-N
CN(C1=CC=C2N(C3CC4(CCC4)C3)C(=O)CCC2=C1)[P](=O)(CC1=CC=C(Cl)C=C1)C1CCCCC1
C30H38ClN2O2P
null
null
6-({[(4-chlorophenyl)methyl](cyclohexyl)phosphoryl}(methyl)amino)-1-{spiro[3.3]heptan-2-yl}-1,2,3,4-tetrahydroquinolin-2-one
null
null
null
InChI=1S/C16H28N2O5Si/c1-16(2,3)24(5,6)22-10-12-11(21-4)9-14(23-12)18-8-7-13(19)17-15(18)20/h7-8,11-12,14H,9-10H2,1-6H3,(H,17,19,20)/t11-,12+,14+/m0/s1
AIWGNOOMIGRNDB-OUCADQQQSA-N
CC(C)(C)[Si](C)(C)OC[C@@H]1[C@H](C[C@@H](O1)N2C=CC(=O)NC2=O)OC
C16H28N2O5Si
CC(C)(C)[Si](C)(C)OCC1C(CC(O1)N2C=CC(=O)NC2=O)OC
1-[(2R,4S,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methoxyoxolan-2-yl]pyrimidine-2,4-dione
1-[(2R,4S,5R)-5-{[(tert-butyldimethylsilyl)oxy]methyl}-4-methoxyoxolan-2-yl]-1,2,3,4-tetrahydropyrimidine-2,4-dione
null
null
null
InChI=1S/C23H16F3N3O4/c24-23(25,26)7-6-17-28-11-16(22(33)29(17)15-3-1-2-12(8-15)10-27)21(32)18-19(30)13-4-5-14(9-13)20(18)31/h1-5,8,11,13-14,30H,6-7,9H2
AIWKMDDVLKHNGU-UHFFFAOYSA-N
OC1=C(C(=O)C2=CN=C(CCC(F)(F)F)N(C2=O)C2=CC(=CC=C2)C#N)C(=O)C2CC1C=C2
C23H16F3N3O4
null
null
3-(5-{2-hydroxy-4-oxobicyclo[3.2.1]octa-2,6-diene-3-carbonyl}-6-oxo-2-(3,3,3-trifluoropropyl)-1,6-dihydropyrimidin-1-yl)benzonitrile
null
null
null
InChI=1S/C23H22Cl2FN5O4/c1-4-7-18-21(35-22(27-18)33-5-2)13-10-16(25)20(11-15(13)24)34-12-14-17(26)8-6-9-19(14)31-23(32)30(3)28-29-31/h6,8-11H,4-5,7,12H2,1-3H3
AIWNDQGFVPWJHR-UHFFFAOYSA-N
CCCC1=C(OC(OCC)=N1)C1=C(Cl)C=C(OCC2=C(C=CC=C2F)N2N=NN(C)C2=O)C(Cl)=C1
C23H22Cl2FN5O4
null
null
1-(2-{[2,5-dichloro-4-(2-ethoxy-4-propyl-1,3-oxazol-5-yl)phenoxy]methyl}-3-fluorophenyl)-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C20H25NO6/c1-5-6-7-8-9-12-21(3)20(24)26-16-11-10-15(2)17(13-16)27-18(14-22)19(23)25-4/h10-11,13-14,22H,5,8-9,12H2,1-4H3
AIWRCUOUAPGNKQ-UHFFFAOYSA-N
CCC#CCCCN(C)C(=O)OC1=CC=C(C)C(OC(=CO)C(=O)OC)=C1
C20H25NO6
null
null
methyl 2-(5-{[(hept-4-yn-1-yl)(methyl)carbamoyl]oxy}-2-methylphenoxy)-3-hydroxyprop-2-enoate
null
null
null
InChI=1S/C15H18O/c1-12-7-5-6-10-14(12)11-15(16)13-8-3-2-4-9-13/h2-4,8-9H,5-7,10-11H2,1H3
AIWXWGBTSURNEG-UHFFFAOYSA-N
CC1=C(CCCC1)CC(=O)C2=CC=CC=C2
C15H18O
CC1=C(CCCC1)CC(=O)C2=CC=CC=C2
2-(2-methylcyclohexen-1-yl)-1-phenylethanone
2-(2-methylcyclohex-1-en-1-yl)-1-phenylethan-1-one
{"intermediateNodes":["CHEMONTID:0000118","CHEMONTID:0003670","CHEMONTID:0004296"],"alternativeParents":["CHEMONTID:0000321","CHEMONTID:0003671","CHEMONTID:0003940","CHEMONTID:0004150"],"substituents":["Alkyl-phenylketone","Aryl alkyl ketone","Benzoyl","Benzenoid","Monocyclic benzene moiety","Organic oxide","Hydrocarbo...
null
null
InChI=1S/C48H68N10O18S/c1-23(2)18-34(48(75)76)56-42(69)31(13-16-38(64)65)54-45(72)33(20-26-6-10-28(61)11-7-26)52-37(63)21-51-47(74)40(24(3)59)58-44(71)32(14-17-39(66)67)55-46(73)35(22-77)57-43(70)30(12-15-36(50)62)53-41(68)29(49)19-25-4-8-27(60)9-5-25/h4-11,23-24,29-35,40,59-61,77H,12-22,49H2,1-3H3,(H2,50,62)(H,51,74)(...
AIWYTIFMUYPQPJ-QFANRKDJSA-N
CC(C)C[C@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CS)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](N)CC1=CC=C(O)C=C1)[C@@H](C)O)C(O)=O
C48H68N10O18S
null
null
(2S)-2-[(2S)-2-[(2S)-2-{2-[(2S,3R)-2-[(2S)-2-[(2R)-2-[(2S)-2-[(2S)-2-amino-3-(4-hydroxyphenyl)propanamido]-4-carbamoylbutanamido]-3-sulfanylpropanamido]-4-carboxybutanamido]-3-hydroxybutanamido]acetamido}-3-(4-hydroxyphenyl)propanamido]-4-carboxybutanamido]-4-methylpentanoic acid
null
null
null
InChI=1S/C11H12F3N3O2S/c1-10(2,3)5-4-6(18)17(7(5)19)9-15-8(20-16-9)11(12,13)14/h4,6,18H,1-3H3
AIXHDJNBDOKWLO-UHFFFAOYSA-N
CC(C)(C)C1=CC(O)N(C2=NSC(=N2)C(F)(F)F)C1=O
C11H12F3N3O2S
CC(C)(C)C1=CC(O)N(C2=NSC(=N2)C(F)(F)F)C1=O
null
3-tert-butyl-5-hydroxy-1-[5-(trifluoromethyl)-1,2,4-thiadiazol-3-yl]-2,5-dihydro-1H-pyrrol-2-one
null
null
null
InChI=1S/C38H51N5O6S/c1-6-9-12-29-22-39-25-40-37(29)43(30(10-7-2)11-8-3)34(44)24-42-23-32(27-15-18-33-28(21-27)19-20-49-33)35(38(45)41-50(5,46)47)36(42)26-13-16-31(48-4)17-14-26/h13-18,21-22,25,30,32,35-36H,6-12,19-20,23-24H2,1-5H3,(H,41,45)/t32-,35-,36+/m1/s1
AIXKKASIPBVMDG-VWEQCPIXSA-N
CCCCC1=CN=CN=C1N(C(CCC)CCC)C(=O)CN1C[C@@H]([C@H]([C@@H]1C1=CC=C(OC)C=C1)C(=O)N[S](C)(=O)=O)C1=CC=C2OCCC2=C1
C38H51N5O6S
null
null
(2R,3R,4S)-1-{[(5-butylpyrimidin-4-yl)(heptan-4-yl)carbamoyl]methyl}-4-(2,3-dihydro-1-benzofuran-5-yl)-N-methanesulfonyl-2-(4-methoxyphenyl)pyrrolidine-3-carboxamide
null
null
null
InChI=1S/C18H15N3O5/c1-3-7-24-18(11-19)8-14-13(16(22)26-18)5-4-6-15(14)25-17-20-9-12(23-2)10-21-17/h3-6,9-10H,1,7-8H2,2H3
AIXKZNKXQYUOPS-UHFFFAOYSA-N
COC1=CN=C(OC2=C3CC(OCC=C)(OC(=O)C3=CC=C2)C#N)N=C1
C18H15N3O5
null
null
5-[(5-methoxypyrimidin-2-yl)oxy]-1-oxo-3-(prop-2-en-1-yloxy)-3,4-dihydro-1H-2-benzopyran-3-carbonitrile
null
null
null
InChI=1S/C23H34ClN7O2/c1-5-21-26-23(31(27-21)17-7-8-18(24)19(25)13-17)20(32)14-30-11-9-16(10-12-30)29(4)22(33)15-28(3)6-2/h7-8,13,16H,5-6,9-12,14-15,25H2,1-4H3
AIXNLAMWUHNBGQ-UHFFFAOYSA-N
CCN(C)CC(=O)N(C)C1CCN(CC(=O)C2=NC(CC)=NN2C2=CC(N)=C(Cl)C=C2)CC1
C23H34ClN7O2
null
null
N-(1-{2-[1-(3-amino-4-chlorophenyl)-3-ethyl-1H-1,2,4-triazol-5-yl]-2-oxoethyl}piperidin-4-yl)-2-[ethyl(methyl)amino]-N-methylacetamide
null
null
null
InChI=1S/C16H9BrClF3N2/c1-8-15(9-3-2-4-10(18)7-9)23(16(17)22-8)12-6-5-11(19)13(20)14(12)21/h2-7H,1H3
AIXOAYITHIMNBY-UHFFFAOYSA-N
CC1=C(N(C(Br)=N1)C1=C(F)C(F)=C(F)C=C1)C1=CC(Cl)=CC=C1
C16H9BrClF3N2
null
null
2-bromo-5-(3-chlorophenyl)-4-methyl-1-(2,3,4-trifluorophenyl)-1H-imidazole
null
null
null