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chemical-structure

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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/C25H11Cl3F5N3O2S/c26-16-5-4-12(25(31,32)33)8-14(16)11-6-15(21(30)17(27)7-11)20-22(37)35(10-13-9-34-24(28)39-13)19-3-1-2-18(29)36(19)23(20)38/h1-9H,10H2
LTSPCTZUAUNLBP-UHFFFAOYSA-N
FC1=CC=CC2=[N+](CC3=CN=C(Cl)S3)C(=O)[C-](C(=O)N12)C1=CC(=CC(Cl)=C1F)C1=CC(=CC=C1Cl)C(F)(F)F
C25H11Cl3F5N3O2S
null
null
1-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-[2',5-dichloro-4-fluoro-5'-(trifluoromethyl)-[1,1'-biphenyl]-3-yl]-6-fluoro-2,4-dioxo-2H,3H,4H-pyrido[1,2-a]pyrimidin-1-ium-3-ide
null
null
null
InChI=1S/C26H23F4NO4/c1-34-25(26(28,29)30,20-15-9-4-10-16-20)24(33)35-22(18-11-5-2-6-12-18)21(27)17-31-23(32)19-13-7-3-8-14-19/h2-16,21-22H,17H2,1H3,(H,31,32)/t21-,22+,25-/m0/s1
LTSPSRKMLPXJJR-FBLLAGFSSA-N
CO[C@](C(=O)O[C@@H]([C@@H](F)CNC(=O)C1=CC=CC=C1)C1=CC=CC=C1)(C1=CC=CC=C1)C(F)(F)F
C26H23F4NO4
null
null
(1R,2S)-2-fluoro-1-phenyl-3-(phenylformamido)propyl (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
null
null
null
InChI=1S/C20H18F3N7O2S/c1-12-9-10-29(25-12)15-7-8-18(24-13(15)2)32-11-14-16(30-19(31)28(3)26-27-30)5-4-6-17(14)33-20(21,22)23/h4-10H,11H2,1-3H3
LTSREXLHZUIOEV-UHFFFAOYSA-N
CN1N=NN(C1=O)C1=C(COC2=CC=C(N3C=CC(C)=N3)C(C)=N2)C(SC(F)(F)F)=CC=C1
C20H18F3N7O2S
null
null
1-methyl-4-[2-({[6-methyl-5-(3-methyl-1H-pyrazol-1-yl)pyridin-2-yl]oxy}methyl)-3-[(trifluoromethyl)sulfanyl]phenyl]-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C18H14F6N4O.C13H19ClNO3PS2/c1-2-29-16-14(8-11-6-7-25-15(9-11)18(22,23)24)26-28(27-16)13-5-3-4-12(10-13)17(19,20)21;1-10(2)15(12-7-5-11(14)6-8-12)13(16)9-21-19(20,17-3)18-4/h3-7,9-10H,2,8H2,1H3;5-8,10H,9H2,1-4H3
LTSSNEOWOPVPBD-UHFFFAOYSA-N
CO[P](=S)(OC)SCC(=O)N(C(C)C)C1=CC=C(Cl)C=C1.CCOC1=NN(N=C1CC1=CC=NC(=C1)C(F)(F)F)C1=CC(=CC=C1)C(F)(F)F
C31H33ClF6N5O4PS2
null
null
4-({5-ethoxy-2-[3-(trifluoromethyl)phenyl]-2H-1,2,3-triazol-4-yl}methyl)-2-(trifluoromethyl)pyridine; O,O-dimethyl ({[(4-chlorophenyl)(propan-2-yl)carbamoyl]methyl}sulfanyl)phosphonothioate
null
null
null
InChI=1S/C23H19BrO/c24-21-13-7-6-12-19(21)23-18-11-5-4-10-17(18)22(20(23)14-15-25)16-8-2-1-3-9-16/h1-13,23,25H,14-15H2
LTSUILINAHKRSQ-UHFFFAOYSA-N
OCCC1=C(C2=CC=CC=C2C1C1=C(Br)C=CC=C1)C1=CC=CC=C1
C23H19BrO
null
null
2-[1-(2-bromophenyl)-3-phenyl-1H-inden-2-yl]ethan-1-ol
null
null
null
InChI=1S/C16H17N5O/c1-20-7-6-13(19-20)11-9-21(10-11)16(22)8-15-12-4-2-3-5-14(12)17-18-15/h2-7,11H,8-10H2,1H3,(H,17,18)
LTSWEMSLAGEUMV-UHFFFAOYSA-N
CN1C=CC(=N1)C1CN(C1)C(=O)CC1=NNC2=CC=CC=C12
C16H17N5O
null
null
2-(1H-indazol-3-yl)-1-[3-(1-methyl-1H-pyrazol-3-yl)azetidin-1-yl]ethan-1-one
null
null
null
InChI=1S/C23H21FN6O5S2/c1-36(32,33)23-28-21(30(29-23)19-7-4-6-18(24)17(19)13-25)22(31)27-15-11-9-14(10-12-15)16-5-2-3-8-20(16)37(26,34)35/h2-12H,13,25H2,1H3,(H,27,31)(H2,26,34,35)
LTTCLTJRWBYQIL-UHFFFAOYSA-N
C[S](=O)(=O)C1=NN(C(=N1)C(=O)NC1=CC=C(C=C1)C1=C(C=CC=C1)[S](N)(=O)=O)C1=C(CN)C(F)=CC=C1
C23H21FN6O5S2
CS(=O)(=O)C1=NN(C(=N1)C(=O)NC1=CC=C(C=C1)C1=C(C=CC=C1)S(N)(=O)=O)C1=C(CN)C(F)=CC=C1
null
1-[2-(aminomethyl)-3-fluorophenyl]-3-methanesulfonyl-N-{2'-sulfamoyl-[1,1'-biphenyl]-4-yl}-1H-1,2,4-triazole-5-carboxamide
null
null
null
InChI=1S/2C5H5.C4H7.La/c2*1-2-4-5-3-1;1-3-4-2;/h2*1-5H;3H,1-2,4H2;/q3*-1;+3
LTTDJCQBAOAVMV-UHFFFAOYSA-N
[CH2-]CC=C.[CH-]1C=CC=C1.[CH-]1C=CC=C1.[La+3]
C14H17La
[CH2-]CC=C.[CH-]1C=CC=C1.[CH-]1C=CC=C1.[La+3]
but-1-ene;bis(cyclopenta-1,3-diene);lanthanum(3+)
1-(but-3-en-1-uid-1-yl)-1-lanthana-1,1'-spirobi[pentacyclo[2.2.0.0¹,³.0¹,⁵.0²,⁶]hexane]-2,2',4,4'-tetraene-1,1,1-tris(ylium)-6,6'-diuide
null
null
null
InChI=1S/C24H29N5O2/c1-16-6-3-4-9-20(16)21-12-19-13-25-24(26-22(19)29(23(21)30)10-11-31-2)27-28-14-17-7-5-8-18(17)15-28/h3-4,6,9,12-13,17-18H,5,7-8,10-11,14-15H2,1-2H3,(H,25,26,27)
LTTDZYPQHPBGHM-UHFFFAOYSA-N
COCCN1C(=O)C(=CC2=CN=C(NN3CC4CCCC4C3)N=C12)C1=C(C)C=CC=C1
C24H29N5O2
CC1=CC=CC=C1C2=CC3=CN=C(N=C3N(C2=O)CCOC)NN4CC5CCCC5C4
2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-ylamino)-8-(2-methoxyethyl)-6-(2-methylphenyl)pyrido[2,3-d]pyrimidin-7-one
8-(2-methoxyethyl)-6-(2-methylphenyl)-2-({octahydrocyclopenta[c]pyrrol-2-yl}amino)-7H,8H-pyrido[2,3-d]pyrimidin-7-one
null
null
null
InChI=1S/C17H11BrN4O4/c18-15-5-11(9-21-16(15)8-20)14(7-19)13(6-17(23)24)10-2-1-3-12(4-10)22(25)26/h1-5,9,13-14H,6H2,(H,23,24)/t13-,14+/m1/s1
LTTFVTQQKHGFRA-KGLIPLIRSA-N
OC(=O)C[C@@H]([C@@H](C#N)C1=CN=C(C#N)C(Br)=C1)C1=CC(=CC=C1)[N](=O)=O
C17H11BrN4O4
null
null
(3S,4R)-4-(5-bromo-6-cyanopyridin-3-yl)-4-cyano-3-(3-nitrophenyl)butanoic acid
null
null
null
InChI=1S/C18H18N4O2S/c1-12(15-6-4-5-9-19-15)21-22-18-20-16(11-25-18)14-8-7-13(23-2)10-17(14)24-3/h4-11H,1-3H3,(H,20,22)
LTTHZXBQGWLXSK-UHFFFAOYSA-N
COC1=CC(OC)=C(C=C1)C1=CSC(NN=C(C)C2=CC=CC=N2)=N1
C18H18N4O2S
null
null
2-(1-{2-[4-(2,4-dimethoxyphenyl)-1,3-thiazol-2-yl]hydrazin-1-ylidene}ethyl)pyridine
null
null
null
InChI=1S/C19H19ClF2N8O/c20-16-5-6-28-19(24-16)13(7-23-28)14-8-30(27-25-14)15-9-29(26-17(15)18(21)22)12-3-1-11(10-31)2-4-12/h5-9,11-12,18,31H,1-4,10H2/t11-,12-
LTTJNNWQRQFLBI-HAQNSBGRSA-N
OC[C@H]1CC[C@@H](CC1)N1C=C(N2C=C(N=N2)C2=C3N=C(Cl)C=CN3N=C2)C(=N1)C(F)F
C19H19ClF2N8O
null
null
[(1r,4r)-4-[4-(4-{5-chloropyrazolo[1,5-a]pyrimidin-3-yl}-1H-1,2,3-triazol-1-yl)-3-(difluoromethyl)-1H-pyrazol-1-yl]cyclohexyl]methanol
null
null
null
InChI=1S/C17H11ClFN3OS/c18-16-15(9-4-5-9)22-13(23)7-12(21-17(22)24-16)6-10-2-1-3-11(8-20)14(10)19/h1-3,7,9H,4-6H2
LTTLURFUMMTIID-UHFFFAOYSA-N
C1CC1C2=C(SC3=NC(=CC(=O)N23)CC4=C(C(=CC=C4)C#N)F)Cl
C17H11ClFN3OS
C1CC1C2=C(SC3=NC(=CC(=O)N23)CC4=C(C(=CC=C4)C#N)F)Cl
3-[(2-chloro-3-cyclopropyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]-2-fluorobenzonitrile
3-({2-chloro-3-cyclopropyl-5-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-7-yl}methyl)-2-fluorobenzonitrile
null
{"us":1}
null
InChI=1S/C8H9F3N6O2S/c1-3-20(12,18)7-15-14-5(17(7)2)4-13-6(19-16-4)8(9,10)11/h12H,3H2,1-2H3
LTTPKYJLNIFDMT-UHFFFAOYSA-N
CC[S](=N)(=O)C1=NN=C(N1C)C1=NOC(=N1)C(F)(F)F
C8H9F3N6O2S
null
null
ethyl(imino){4-methyl-5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-4H-1,2,4-triazol-3-yl}-λ⁶-sulfanone
null
null
null
InChI=1S/C14H16N2O6/c1-7-11(8-4-5-8)22-15-12(7)16-10(17)6-9(19-2)13(16)21-14(18)20-3/h6,8,13H,4-5H2,1-3H3
LTTQWYMKJDYRJP-UHFFFAOYSA-N
COC(=O)OC1N(C(=O)C=C1OC)C1=NOC(C2CC2)=C1C
C14H16N2O6
null
null
1-(5-cyclopropyl-4-methyl-1,2-oxazol-3-yl)-3-methoxy-5-oxo-2,5-dihydro-1H-pyrrol-2-yl methyl carbonate
null
null
null
InChI=1S/C15H13ClF3N3O/c1-22-15(19)13(16)14(21-22)11(7-20)9(4-5-23)10-6-8(17)2-3-12(10)18/h2-3,6,9,11,23H,4-5H2,1H3/t9-,11+/m1/s1
LTTRBWUGCSXUEB-KOLCDFICSA-N
CN1N=C([C@@H](C#N)[C@H](CCO)C2=C(F)C=CC(F)=C2)C(Cl)=C1F
C15H13ClF3N3O
null
null
(2S,3S)-2-(4-chloro-5-fluoro-1-methyl-1H-pyrazol-3-yl)-3-(2,5-difluorophenyl)-5-hydroxypentanenitrile
null
null
null
InChI=1S/C15H22N4O3/c1-8(2)7-11-16-15(17-19(11)10-5-6-10)18-13(20)9(3)12(22-4)14(18)21/h8,10,13,20H,5-7H2,1-4H3
LTTSMYMCNDFTNH-UHFFFAOYSA-N
COC1=C(C)C(O)N(C2=NN(C3CC3)C(CC(C)C)=N2)C1=O
C15H22N4O3
COC1=C(C)C(O)N(C2=NN(C3CC3)C(CC(C)C)=N2)C1=O
null
1-[1-cyclopropyl-5-(2-methylpropyl)-1H-1,2,4-triazol-3-yl]-5-hydroxy-3-methoxy-4-methyl-2,5-dihydro-1H-pyrrol-2-one
null
null
null
InChI=1S/C16H16ClN3OS/c17-13-8-12(22-15(13)9-18)10-21-16-3-1-2-14(20-16)11-4-6-19-7-5-11/h1-3,8,11,19H,4-7,10H2
LTTUXCQNVNJFEP-UHFFFAOYSA-N
C1CNCCC1C2=NC(=CC=C2)OCC3=CC(=C(S3)C#N)Cl
C16H16ClN3OS
C1CNCCC1C2=NC(=CC=C2)OCC3=CC(=C(S3)C#N)Cl
3-chloro-5-[(6-piperidin-4-yl-2-pyridinyl)oxymethyl]thiophene-2-carbonitrile
3-chloro-5-({[6-(piperidin-4-yl)pyridin-2-yl]oxy}methyl)thiophene-2-carbonitrile
null
null
null
InChI=1S/C17H9F3N6O3S/c1-30(27,28)12-7-24-16(25-8-12)29-14-13(5-22)10(4-21)6-23-15(14)26-3-2-11(9-26)17(18,19)20/h2-3,6-9H,1H3
LTTVABJIJHZODQ-UHFFFAOYSA-N
C[S](=O)(=O)C1=CN=C(OC2=C(N=CC(C#N)=C2C#N)N2C=CC(=C2)C(F)(F)F)N=C1
C17H9F3N6O3S
null
null
5-[(5-methanesulfonylpyrimidin-2-yl)oxy]-6-[3-(trifluoromethyl)-1H-pyrrol-1-yl]pyridine-3,4-dicarbonitrile
null
null
null
InChI=1S/C20H15F4N7O/c1-11-14(10-30(2)29-11)19(32)26-16-6-4-3-5-13(16)18-15(21)7-17(27-28-18)12-8-25-31(9-12)20(22,23)24/h3-10H,1-2H3,(H,26,32)
LTTXXYBCGWPPPZ-UHFFFAOYSA-N
CN1C=C(C(=O)NC2=C(C=CC=C2)C2=C(F)C=C(N=N2)C2=CN(N=C2)C(F)(F)F)C(C)=N1
C20H15F4N7O
null
null
N-(2-{4-fluoro-6-[1-(trifluoromethyl)-1H-pyrazol-4-yl]pyridazin-3-yl}phenyl)-1,3-dimethyl-1H-pyrazole-4-carboxamide
null
null
null
InChI=1S/C10H5ClO3.CH5N/c11-7-8(12)5-3-1-2-4-6(5)9(13)10(7)14;1-2/h1-4,14H;2H2,1H3
LTTYXHYVRUEDCW-UHFFFAOYSA-N
CN.OC1=C(Cl)C(=O)C2=CC=CC=C2C1=O
C11H10ClNO3
null
null
2-chloro-3-hydroxy-1,4-dihydronaphthalene-1,4-dione; methanamine
null
null
null
InChI=1S/C63H106N22O25S2/c1-30(2)22-31(65)50(98)78-33(10-6-20-71-63(68)69)54(102)79-34(12-15-46(90)91)52(100)73-25-45(89)76-35(13-16-47(92)93)55(103)81-38(23-49(96)97)57(105)80-37(8-3-4-18-64)60(108)85-21-7-11-42(85)59(107)83-40(28-111)58(106)82-39(27-86)53(101)74-26-43(87)75-32(9-5-19-70-62(66)67)51(99)72-24-44(88)77-...
LTUDSCIHILPPHV-SWELWFFMSA-N
CC(C)C[C@H](N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCC(O)=O)C(=O)NCC(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CS)C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](CCCNC(N)=N)C(=O)NCC(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CS)C(O)=O
C63H106N22O25S2
null
null
(4S)-4-[({[(1S)-1-{[(1S)-1-{[(2S)-6-amino-1-[(2S)-2-{[(1R)-1-{[(1S)-1-[({[(1S)-4-carbamimidamido-1-[({[(1S)-3-carboxy-1-{[(1R)-1-carboxy-2-sulfanylethyl]carbamoyl}propyl]carbamoyl}methyl)carbamoyl]butyl]carbamoyl}methyl)carbamoyl]-2-hydroxyethyl]carbamoyl}-2-sulfanylethyl]carbamoyl}pyrrolidin-1-yl]-1-oxohexan-2-yl]carb...
null
null
null
InChI=1S/C24H22F6O2/c1-2-31-19-11-9-15-16-10-12-20(32-13-14-5-3-4-6-14)22(24(28,29)30)18(16)8-7-17(15)21(19)23(25,26)27/h7-12,14H,2-6,13H2,1H3
LTULRDHBPRGQBJ-UHFFFAOYSA-N
CCOC1=C(C2=CC=C3C(C=CC(OCC4CCCC4)=C3C(F)(F)F)=C2C=C1)C(F)(F)F
C24H22F6O2
CCOC1=C(C2=CC=C3C(C=CC(OCC4CCCC4)=C3C(F)(F)F)=C2C=C1)C(F)(F)F
null
2-(cyclopentylmethoxy)-7-ethoxy-1,8-bis(trifluoromethyl)phenanthrene
null
null
null
InChI=1S/C25H29F4NS2/c1-3-5-6-9-20(4-2)32-24(16-17-31-21-14-12-19(18-26)13-15-21)30-23-11-8-7-10-22(23)25(27,28)29/h7-8,10-17,20H,3-6,9,18H2,1-2H3/b17-16+,30-24?
LTUQABRQBYVDGZ-HZSAFMSUSA-N
CCCCCC(CC)SC(\C=C\SC1=CC=C(CF)C=C1)=NC1=C(C=CC=C1)C(F)(F)F
C25H29F4NS2
null
null
(2E)-3-{[4-(fluoromethyl)phenyl]sulfanyl}-1-(octan-3-ylsulfanyl)-N-[2-(trifluoromethyl)phenyl]prop-2-en-1-imine
null
null
null
InChI=1S/C18H16N2O5/c1-24-15-8-5-12(9-16(15)25-2)14-10-17(21)20(19-14)13-6-3-11(4-7-13)18(22)23/h3-9H,10H2,1-2H3,(H,22,23)
LTUSXFOWORXNAP-UHFFFAOYSA-N
COC1=C(C=C(C=C1)C2=NN(C(=O)C2)C3=CC=C(C=C3)C(=O)O)OC
C18H16N2O5
COC1=C(C=C(C=C1)C2=NN(C(=O)C2)C3=CC=C(C=C3)C(=O)O)OC
4-[3-(3,4-dimethoxyphenyl)-5-oxo-4H-pyrazol-1-yl]benzoic acid
4-[3-(3,4-dimethoxyphenyl)-5-oxo-4,5-dihydro-1H-pyrazol-1-yl]benzoic acid
null
{"ep":3,"us":1}
null
InChI=1S/C110H169N33O38/c1-51(2)36-66(93(164)121-47-84(152)140-32-12-17-75(140)104(175)136-68(38-53(5)6)100(171)139-73(48-144)95(166)120-46-83(151)128-65(16-11-31-118-110(115)116)106(177)142-34-14-19-77(142)108(179)143-35-15-20-78(143)107(178)141-33-13-18-76(141)105(176)137-72(109(180)181)40-59-44-117-50-122-59)132-97(...
LTUUHWDCKNYGOB-QKGAVWGRSA-N
CC(C)C[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@@H](N)CC(N)=O)C(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C...
C110H169N33O38
null
null
(4S)-4-[(2S)-2-{2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-amino-3-carbamoylpropanamido]-3-hydroxypropanamido]propanamido]propanamido]propanamido]-3-carboxypropanamido]-3-carboxypropanamido]-3-(4-hydroxyphenyl)propanamido]acetamido}-4-carbamoylbutanamido]-4-{[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-1-({2...
null
null
null
InChI=1S/C21H24Si/c1-17(2)22(3,16-18-10-5-4-6-11-18)21-15-9-13-19-12-7-8-14-20(19)21/h4-15,17H,16H2,1-3H3
LTUURHFFSOAVNG-UHFFFAOYSA-N
CC(C)[Si](C)(CC1=CC=CC=C1)C1=CC=CC2=C1C=CC=C2
C21H24Si
null
null
benzyl(methyl)(naphthalen-1-yl)(propan-2-yl)silane
null
null
null
InChI=1S/C22H29OP/c1-17(2)21-15-14-18(3)16-22(21)23-24(19-10-6-4-7-11-19)20-12-8-5-9-13-20/h4-13,17-18,21-22H,14-16H2,1-3H3/t18-,21+,22+/m1/s1
LTUWBMDJRRFJRX-COPCDDAFSA-N
CC(C)[C@@H]1CC[C@@H](C)C[C@@H]1OP(C1=CC=CC=C1)C1=CC=CC=C1
C22H29OP
CC(C)C1CCC(C)CC1OP(C1=CC=CC=C1)C1=CC=CC=C1
null
(1S,2S,5R)-5-methyl-2-(propan-2-yl)cyclohexyl diphenylphosphinite
null
null
null
InChI=1S/C35H35F3N6O2/c1-4-20-26-18(15-22(36)28(20)37)14-19(39)16-21(26)30-29(38)31-27-32(44(3)23-8-5-9-24(23)46-33(27)40-30)42-34(41-31)45-17-35-11-6-10-25(35)43(2)13-7-12-35/h1,14-16,23-25H,5-13,17,39H2,2-3H3/t23?,24?,25-,35-/m1/s1
LTVHITONOUDKOK-MOPKGJLESA-N
[H]C12CCCC1([H])N(C)C1=C3C(O2)=NC(=C(F)C3=NC(OC[C@]23CCC[C@@]2([H])N(C)CCC3)=N1)C1=CC(N)=CC2=C1C(C#C)=C(F)C(F)=C2
C35H35F3N6O2
null
null
4-(11-{[(4aS,7aR)-1-methyl-octahydro-1H-cyclopenta[b]pyridin-4a-yl]methoxy}-14-fluoro-8-methyl-2-oxa-8,10,12,16-tetraazatetracyclo[7.7.1.0³,⁷.0¹³,¹⁷]heptadeca-1(16),9(17),10,12,14-pentaen-15-yl)-5-ethynyl-6,7-difluoronaphthalen-2-amine
null
null
null
InChI=1S/C33H32FN9O/c34-22-10-20(11-24(13-22)44-9-8-42-6-1-2-7-42)25-4-3-5-28-26(25)14-29(38-28)32-27-12-21(15-37-33(27)41-40-32)30-16-36-17-31(39-30)43-18-23(35)19-43/h3-5,10-17,23,38H,1-2,6-9,18-19,35H2,(H,37,40,41)
LTVHKYYUXCSUBJ-UHFFFAOYSA-N
C1CCN(C1)CCOC2=CC(=CC(=C2)C3=C4C=C(NC4=CC=C3)C5=C6C=C(C=NC6=NN5)C7=CN=CC(=N7)N8CC(C8)N)F
C33H32FN9O
C1CCN(C1)CCOC2=CC(=CC(=C2)C3=C4C=C(NC4=CC=C3)C5=C6C=C(C=NC6=NN5)C7=CN=CC(=N7)N8CC(C8)N)F
1-[6-[3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-indol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]pyrazin-2-yl]azetidin-3-amine
1-{6-[3-(4-{3-fluoro-5-[2-(pyrrolidin-1-yl)ethoxy]phenyl}-1H-indol-2-yl)-1H-pyrazolo[3,4-b]pyridin-5-yl]pyrazin-2-yl}azetidin-3-amine
null
null
null
InChI=1S/C24H24F6N2O4S/c1-13-12-36-22(37-13)6-4-3-5-17(10-22)32-19(31-11-18(20(32)33)21(34)35-2)14-7-15(23(25,26)27)9-16(8-14)24(28,29)30/h7-9,11,13,17H,3-6,10,12H2,1-2H3
LTVJEYQAAKFHJM-UHFFFAOYSA-N
COC(=O)C1=CN=C(N(C2CCCCC3(C2)OCC(C)S3)C1=O)C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F
C24H24F6N2O4S
COC(=O)C1=CN=C(N(C2CCCCC3(C2)OCC(C)S3)C1=O)C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F
null
methyl 2-[3,5-bis(trifluoromethyl)phenyl]-1-{3-methyl-1-oxa-4-thiaspiro[4.6]undecan-7-yl}-6-oxo-1,6-dihydropyrimidine-5-carboxylate
null
null
null
InChI=1S/C81H46F5N7/c82-73-72(74(83)76(85)77(86)75(73)84)65-46-68(92-66-35-31-52(57-25-13-37-88-78(57)48-17-5-1-6-18-48)41-63(66)61-33-29-54(43-69(61)92)59-27-15-39-90-80(59)50-21-9-3-10-22-50)56(47-87)45-71(65)93-67-36-32-53(58-26-14-38-89-79(58)49-19-7-2-8-20-49)42-64(67)62-34-30-55(44-70(62)93)60-28-16-40-91-81(60)5...
LTVKDPSHQAIVPW-UHFFFAOYSA-N
FC1=C(F)C(F)=C(C(F)=C1F)C1=C(C=C(C#N)C(=C1)N1C2=CC=C(C=C2C2=CC=C(C=C12)C1=C(N=CC=C1)C1=CC=CC=C1)C1=C(N=CC=C1)C1=CC=CC=C1)N1C2=CC=C(C=C2C2=CC=C(C=C12)C1=C(N=CC=C1)C1=CC=CC=C1)C1=C(N=CC=C1)C1=CC=CC=C1
C81H46F5N7
FC1=C(F)C(F)=C(C(F)=C1F)C1=C(C=C(C#N)C(=C1)N1C2=CC=C(C=C2C2=CC=C(C=C12)C1=C(N=CC=C1)C1=CC=CC=C1)C1=C(N=CC=C1)C1=CC=CC=C1)N1C2=CC=C(C=C2C2=CC=C(C=C12)C1=C(N=CC=C1)C1=CC=CC=C1)C1=C(N=CC=C1)C1=CC=CC=C1
null
2,5-bis[2,6-bis(2-phenylpyridin-3-yl)-9H-carbazol-9-yl]-2',3',4',5',6'-pentafluoro-[1,1'-biphenyl]-4-carbonitrile
null
null
null
InChI=1S/C24H37N3O6S/c1-6-34(30,31)25-19-10-11-20-21(12-19)33-15-17(3)27(23(28)18-8-7-9-18)13-16(2)22(32-5)14-26(4)24(20)29/h10-12,16-18,22,25H,6-9,13-15H2,1-5H3/t16-,17+,22+/m1/s1
LTVNPZNTCQHIRC-JLHGSKIFSA-N
CC[S](=O)(=O)NC1=CC=C2C(OC[C@H](C)N(C[C@@H](C)[C@H](CN(C)C2=O)OC)C(=O)C2CCC2)=C1
C24H37N3O6S
null
null
N-[(3S,6R,7R)-4-cyclobutanecarbonyl-7-methoxy-3,6,9-trimethyl-10-oxo-3,4,5,6,7,8,9,10-octahydro-2H-1,4,9-benzoxadiazacyclododecin-13-yl]ethane-1-sulfonamide
null
null
null
InChI=1S/C12H8FIN4O2S/c1-17-6(4-15)2-9(16-17)11-7(13)3-8(14)12(21)18(11)5-10(19)20/h2-3H,5H2,1H3,(H,19,20)
LTVQIHJWACLWFI-UHFFFAOYSA-N
CN1N=C(C=C1C#N)C1=C(F)C=C(I)C(=S)N1CC(O)=O
C12H8FIN4O2S
null
null
2-[6-(5-cyano-1-methyl-1H-pyrazol-3-yl)-5-fluoro-3-iodo-2-sulfanylidene-1,2-dihydropyridin-1-yl]acetic acid
null
null
null
InChI=1S/C7H6BrNO2S/c8-5-3-4-6(10)9-1-2-11-7(4)12-5/h3H,1-2H2,(H,9,10)
LTVXKHGJTRTISO-UHFFFAOYSA-N
C1COC2=C(C=C(S2)Br)C(=O)N1
C7H6BrNO2S
C1COC2=C(C=C(S2)Br)C(=O)N1
7-bromo-3,4-dihydro-2H-thieno[3,2-f][1,4]oxazepin-5-one
7-bromo-2H,3H,4H,5H-thieno[3,2-f][1,4]oxazepin-5-one
null
null
null
InChI=1S/C21H16Cl3N7O/c1-11(2)31-10-12(9-27-31)20-29-17(22)15(18(23)30-20)13-5-3-4-6-14(13)28-21(32)16-19(24)26-8-7-25-16/h3-11H,1-2H3,(H,28,32)
LTVYTACXHYZWGC-UHFFFAOYSA-N
CC(C)N1C=C(C=N1)C1=NC(Cl)=C(C(Cl)=N1)C1=C(NC(=O)C2=NC=CN=C2Cl)C=CC=C1
C21H16Cl3N7O
null
null
3-chloro-N-(2-{4,6-dichloro-2-[1-(propan-2-yl)-1H-pyrazol-4-yl]pyrimidin-5-yl}phenyl)pyrazine-2-carboxamide
null
null
null
InChI=1S/C20H16ClFN2O6/c1-29-19(25)20(26)30-6-5-17(13-7-14(21)10-15(22)8-13)18(11-23)12-3-2-4-16(9-12)24(27)28/h2-4,7-10,17-18H,5-6H2,1H3/t17-,18+/m0/s1
LTWBCZLGOKQXLL-ZWKOTPCHSA-N
COC(=O)C(=O)OCC[C@H]([C@H](C#N)C1=CC(=CC=C1)[N](=O)=O)C1=CC(Cl)=CC(F)=C1
C20H16ClFN2O6
null
null
(2S,3R)-3-(3-chloro-5-fluorophenyl)-5-[(2-methoxy-2-oxoacetyl)oxy]-2-(3-nitrophenyl)pentanenitrile
null
null
null
InChI=1S/C14H12Cl3N3/c1-7(2)4-9-12(14(17)20-19-13(9)16)10-6-18-8(3)5-11(10)15/h5-6H,1,4H2,2-3H3
LTWCUOCYFSRCQL-UHFFFAOYSA-N
CC(=C)CC1=C(Cl)N=NC(Cl)=C1C1=CN=C(C)C=C1Cl
C14H12Cl3N3
null
null
3,6-dichloro-4-(4-chloro-6-methylpyridin-3-yl)-5-(2-methylprop-2-en-1-yl)pyridazine
null
null
null
InChI=1S/C20H29NO5S/c1-13(2)20(11-18(22)23)15(4)19-17(26-20)10-14(3)12-21(19)27(24,25)16-8-6-5-7-9-16/h5-9,13-15,17,19H,10-12H2,1-4H3,(H,22,23)/t14-,15+,17+,19-,20-/m0/s1
LTWFZUYMTWEVRZ-KXOXPVICSA-N
[H][C@@]12C[C@H](C)CN([C@@]1([H])[C@@H](C)[C@@](CC(O)=O)(O2)C(C)C)[S](=O)(=O)C1=CC=CC=C1
C20H29NO5S
null
null
2-[(2S,3R,3aS,6S,7aR)-4-(benzenesulfonyl)-3,6-dimethyl-2-(propan-2-yl)-octahydrofuro[3,2-b]pyridin-2-yl]acetic acid
null
null
null
InChI=1S/C21H19ClF3N3O2S/c1-13-2-4-15(5-3-13)31(29,30)28-17-11-14(23)10-16(22)18(17)19(26-28)27-9-8-21(24,25)12-20(27)6-7-20/h2-5,10-11H,6-9,12H2,1H3
LTWLKYOVHAVNPQ-UHFFFAOYSA-N
CC1=CC=C(C=C1)S(=O)(=O)N2C3=C(C(=CC(=C3)F)Cl)C(=N2)N4CCC(CC45CC5)(F)F
C21H19ClF3N3O2S
CC1=CC=C(C=C1)S(=O)(=O)N2C3=C(C(=CC(=C3)F)Cl)C(=N2)N4CCC(CC45CC5)(F)F
4-chloro-3-(7,7-difluoro-4-azaspiro[2.5]octan-4-yl)-6-fluoro-1-(4-methylphenyl)sulfonylindazole
4-chloro-3-{7,7-difluoro-4-azaspiro[2.5]octan-4-yl}-6-fluoro-1-(4-methylbenzenesulfonyl)-1H-indazole
null
null
null
InChI=1S/C15H17ClN4O3.ClH/c16-3-6-20-9-11(15(22)23)13(21)10-1-2-12(18-14(10)20)19-7-4-17-5-8-19;/h1-2,9,17H,3-8H2,(H,22,23);1H
LTWLNLIWPTYNTJ-UHFFFAOYSA-N
Cl.OC(=O)C1=CN(CCCl)C2=NC(=CC=C2C1=O)N1CCNCC1
C15H18Cl2N4O3
null
null
1-(2-chloroethyl)-4-oxo-7-(piperazin-1-yl)-1,4-dihydro-1,8-naphthyridine-3-carboxylic acid hydrochloride
null
null
null
InChI=1S/C29H36N6O4/c1-6-35-23-11-10-22(19-25(23)32(4)27(37)29(2,3)28(35)38)39-18-8-16-34(17-13-21-9-7-14-30-20-21)26(36)24-12-15-31-33(24)5/h7,9-12,14-15,19-20H,6,8,13,16-18H2,1-5H3
LTWMTBFDMMXOHF-UHFFFAOYSA-N
CCN1C2=CC=C(OCCCN(CCC3=CN=CC=C3)C(=O)C3=CC=NN3C)C=C2N(C)C(=O)C(C)(C)C1=O
C29H36N6O4
null
null
N-{3-[(1-ethyl-3,3,5-trimethyl-2,4-dioxo-2,3,4,5-tetrahydro-1H-1,5-benzodiazepin-7-yl)oxy]propyl}-1-methyl-N-[2-(pyridin-3-yl)ethyl]-1H-pyrazole-5-carboxamide
null
null
null
InChI=1S/C19H15F7N6O5S2/c1-3-30-13(38-19(25,26)17(20,21)18(22,23)24)6-5-11(15(30)33)14-12(39(36,37)4-2)7-10(8-27-14)31-9-28-16(29-31)32(34)35/h5-9H,3-4H2,1-2H3
LTWOUSYUTBOIQC-UHFFFAOYSA-N
CCN1C(SC(F)(F)C(F)(F)C(F)(F)F)=CC=C(C1=O)C1=C(C=C(C=N1)N1C=NC(=N1)[N](=O)=O)[S](=O)(=O)CC
C19H15F7N6O5S2
CCN1C(SC(F)(F)C(F)(F)C(F)(F)F)=CC=C(C1=O)C1=C(C=C(C=N1)N1C=NC(=N1)N(=O)=O)S(=O)(=O)CC
null
3-(ethanesulfonyl)-1'-ethyl-6'-[(1,1,2,2,3,3,3-heptafluoropropyl)sulfanyl]-5-(3-nitro-1H-1,2,4-triazol-1-yl)-1',2'-dihydro-[2,3'-bipyridin]-2'-one
null
null
null
InChI=1S/C47H31N3/c1-3-11-35(12-4-1)47(36-13-5-2-6-14-36)42-17-9-7-15-38(42)39-25-24-37(30-43(39)47)50-45-18-10-8-16-40(45)41-29-34(23-26-46(41)50)32-19-21-33(22-20-32)44-31-48-27-28-49-44/h1-31H
LTWRLCQUNIQBFZ-UHFFFAOYSA-N
C1=CC=C(C=C1)C1(C2=CC=CC=C2C2=CC=C(C=C12)N1C2=CC=CC=C2C2=CC(=CC=C12)C1=CC=C(C=C1)C1=NC=CN=C1)C1=CC=CC=C1
C47H31N3
null
null
9-(9,9-diphenyl-9H-fluoren-2-yl)-3-[4-(pyrazin-2-yl)phenyl]-9H-carbazole
null
null
null
InChI=1S/C44H25NO6S2/c46-43-28-11-1-7-20-37(28)52(47,48)38-24-23-26(25-29(38)43)27-12-9-22-40-41(27)44(31-14-3-8-21-39(31)53(40,49)50)30-13-2-4-16-33(30)45-34-17-5-6-18-35(34)51-36-19-10-15-32(44)42(36)45/h1-25H
LTXCLYWBNCTXHO-UHFFFAOYSA-N
O=C1C2=CC=CC=C2[S](=O)(=O)C2=CC=C(C=C12)C1=C2C(=CC=C1)[S](=O)(=O)C1=CC=CC=C1C21C2=CC=CC=C2N2C3=CC=CC=C3OC3=C2C1=CC=C3
C44H25NO6S2
null
null
2-{10',10'-dioxo-14-oxa-1-azaspiro[pentacyclo[11.7.1.0²,⁷.0⁹,²¹.0¹⁵,²⁰]henicosane-8,9'-thioxanthene]-2,4,6,9,11,13(21),15,17,19-nonaen-1'-yl}-9H-10λ⁶-thioxanthene-9,10,10-trione
null
null
null
InChI=1S/C21H18ClN3O3/c1-24-21(26)25(20(22)23-24)19-5-3-4-15-8-11-17(12-18(15)19)28-13-14-6-9-16(27-2)10-7-14/h3-12H,13H2,1-2H3
LTXHAEVGSSSIAT-UHFFFAOYSA-N
COC1=CC=C(COC2=CC3=C(C=CC=C3N3C(Cl)=NN(C)C3=O)C=C2)C=C1
C21H18ClN3O3
null
null
3-chloro-4-{7-[(4-methoxyphenyl)methoxy]naphthalen-1-yl}-1-methyl-4,5-dihydro-1H-1,2,4-triazol-5-one
null
null
null
InChI=1S/C37H47N5O4/c1-7-24-20(3)28-17-30-22(5)26(11-9-14-43)35(41-30)27(12-16-45)36-34(37(46)38-13-10-15-44)23(6)31(42-36)19-33-25(8-2)21(4)29(40-33)18-32(24)39-28/h7,17-19,22,26,39,42-45H,1,8-16H2,2-6H3,(H,38,46)/b28-17-,29-18?,30-17?,31-19?,32-18-,33-19-,35-27-,36-27?/t22-,26-/m0/s1
LTXHJPJNGBQXGS-VNSQULATSA-N
CCC1=C(C)C2=N\C\1=C/C1=C(C)C(C(=O)NCCCO)=C(N1)\C(CCO)=C1/N=C(/C=C3\N/C(=C\2)C(C=C)=C3C)[C@@H](C)[C@@H]1CCCO
C37H47N5O4
CCC1=C(C)C2=NC1=CC1=C(C)C(C(=O)NCCCO)=C(N1)C(CCO)=C1N=C(C=C3NC(=C2)C(C=C)=C3C)C(C)C1CCCO
null
(19S,20S)-14-ethenyl-9-ethyl-2-(2-hydroxyethyl)-N,20-bis(3-hydroxypropyl)-5,10,15,19-tetramethyl-21,22,23,24-tetraazapentacyclo[16.2.1.1³,⁶.1⁸,¹¹.1¹³,¹⁶]tetracosa-1,3,5,7,9,11(23),12,14,16,18(21)-decaene-4-carboxamide
null
null
null
InChI=1S/C27H29F2N5O3/c1-31-25-23(26(35)32(2)27(31)36)34(17-30-25)16-15-33-13-11-22(12-14-33)37-24(18-3-7-20(28)8-4-18)19-5-9-21(29)10-6-19/h3-10,17,22,24H,11-16H2,1-2H3
LTXHRUMCCLWCGF-UHFFFAOYSA-N
CN1C2=C(C(=O)N(C1=O)C)N(C=N2)CCN3CCC(CC3)OC(C4=CC=C(C=C4)F)C5=CC=C(C=C5)F
C27H29F2N5O3
CN1C2=C(C(=O)N(C1=O)C)N(C=N2)CCN3CCC(CC3)OC(C4=CC=C(C=C4)F)C5=CC=C(C=C5)F
7-[2-[4-[bis(4-fluorophenyl)methoxy]piperidin-1-yl]ethyl]-1,3-dimethylpurine-2,6-dione
7-(2-{4-[bis(4-fluorophenyl)methoxy]piperidin-1-yl}ethyl)-1,3-dimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione
{"alternativeParents":["CHEMONTID:0000247","CHEMONTID:0001505","CHEMONTID:0000279","CHEMONTID:0002542","CHEMONTID:0000291","CHEMONTID:0001100","CHEMONTID:0001031","CHEMONTID:0000195","CHEMONTID:0002311","CHEMONTID:0004144","CHEMONTID:0003890","CHEMONTID:0000160","CHEMONTID:0000517","CHEMONTID:0002239","CHEMONTID:000116...
{"ca":1}
null
InChI=1S/C14H20BNO4/c1-13(2)14(3,4)20-15(19-13)10-8-6-7-9-11(10)16-12(17)18-5/h6-9H,1-5H3,(H,16,17)
LTXJNZASUKAGFQ-UHFFFAOYSA-N
COC(=O)NC1=C(C=CC=C1)B1OC(C)(C)C(C)(C)O1
C14H20BNO4
B1(OC(C(O1)(C)C)(C)C)C2=CC=CC=C2NC(=O)OC
methyl N-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamate
methyl N-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamate
null
null
null
InChI=1S/C24H22N2O4/c1-25(20-10-6-9-19(13-20)24(28)29-2)23(27)15-26-16-30-22-12-11-18(14-21(22)26)17-7-4-3-5-8-17/h3-14H,15-16H2,1-2H3
LTXQQZVAZCUIDJ-UHFFFAOYSA-N
CN(C1=CC=CC(=C1)C(=O)OC)C(=O)CN2COC3=C2C=C(C=C3)C4=CC=CC=C4
C24H22N2O4
CN(C1=CC=CC(=C1)C(=O)OC)C(=O)CN2COC3=C2C=C(C=C3)C4=CC=CC=C4
methyl 3-[methyl-[2-(5-phenyl-2H-1,3-benzoxazol-3-yl)acetyl]amino]benzoate
methyl 3-[N-methyl-2-(5-phenyl-2,3-dihydro-1,3-benzoxazol-3-yl)acetamido]benzoate
{"alternativeParents":["CHEMONTID:0001350","CHEMONTID:0000060","CHEMONTID:0000006","CHEMONTID:0000285","CHEMONTID:0003901","CHEMONTID:0000321","CHEMONTID:0001664","CHEMONTID:0003416","CHEMONTID:0004140","CHEMONTID:0004139","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0001831"],"directParent":"CHEMONTID:0004361","...
{"ca":1,"ep":1,"us":1}
null
InChI=1S/C23H19BrF3N5O4S/c1-31-22(33)32(30-29-31)16-4-3-5-18(37-23(25,26)27)15(16)11-35-17-9-8-13(10-14(17)12-6-7-12)20-28-21(34-2)19(24)36-20/h3-5,8-10,12H,6-7,11H2,1-2H3
LTXSBONGQSCBEY-UHFFFAOYSA-N
COC1=C(Br)OC(=N1)C1=CC(C2CC2)=C(OCC2=C(C=CC=C2SC(F)(F)F)N2N=NN(C)C2=O)C=C1
C23H19BrF3N5O4S
null
null
1-(2-{[4-(5-bromo-4-methoxy-1,3-oxazol-2-yl)-2-cyclopropylphenoxy]methyl}-3-[(trifluoromethyl)sulfanyl]phenyl)-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C20H19N3/c21-10-16-5-18(12-23)19(6-17(16)11-22)20-7-13-1-2-14(8-20)4-15(3-13)9-20/h5-6,13-15H,1-4,7-9H2
LTXXGZLWLQSXIV-UHFFFAOYSA-N
N#CC1=CC(C#N)=C(C=C1C#N)C12CC3CC(C1)CCC(C3)C2
C20H19N3
null
null
5-{tricyclo[4.3.1.1³,⁸]undecan-1-yl}benzene-1,2,4-tricarbonitrile
null
null
null
InChI=1S/C27H53BrN2O6Si3/c1-25(2,3)37(10,11)33-17-19-20(35-38(12,13)26(4,5)6)21(36-39(14,15)27(7,8)9)23(34-19)30-16-18(28)22(31)29-24(30)32/h16,19-21,23H,17H2,1-15H3,(H,29,31,32)/t19-,20-,21-,23-/m1/s1
LTYFSFFTSCSGKA-YYTDSSBASA-N
CC(C)(C)[Si](C)(C)OC[C@H]1O[C@H]([C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C)N1C=C(Br)C(=O)NC1=O
C27H53BrN2O6Si3
CC(C)(C)[Si](C)(C)OCC1OC(C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C)N1C=C(Br)C(=O)NC1=O
1-[(2R,3R,4R,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-5-bromopyrimidine-2,4-dione
1-[(2R,3R,4R,5R)-3,4-bis[(tert-butyldimethylsilyl)oxy]-5-{[(tert-butyldimethylsilyl)oxy]methyl}oxolan-2-yl]-5-bromo-1,2,3,4-tetrahydropyrimidine-2,4-dione
{"alternativeParents":["CHEMONTID:0002203","CHEMONTID:0000291","CHEMONTID:0001893","CHEMONTID:0001029","CHEMONTID:0001540","CHEMONTID:0002202","CHEMONTID:0003890","CHEMONTID:0004479","CHEMONTID:0001967","CHEMONTID:0004144","CHEMONTID:0000517","CHEMONTID:0003200","CHEMONTID:0000160","CHEMONTID:0004140","CHEMONTID:000413...
null
null
InChI=1S/C20H29N3O6/c1-12(2)10-16(23-20(28)29-11-15-8-6-5-7-9-15)18(25)21-13(3)17(24)22-14(4)19(26)27/h5-9,12-14,16H,10-11H2,1-4H3,(H,21,25)(H,22,24)(H,23,28)(H,26,27)/t13-,14-,16-/m0/s1
LTYICUMNPYPZTO-DZKIICNBSA-N
CC(C)C[C@H](NC(=O)OCC1=CC=CC=C1)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(O)=O
C20H29N3O6
CC(C)CC(NC(=O)OCC1=CC=CC=C1)C(=O)NC(C)C(=O)NC(C)C(O)=O
null
(2S)-2-[(2S)-2-[(2S)-2-{[(benzyloxy)carbonyl]amino}-4-methylpentanamido]propanamido]propanoic acid
null
null
null
InChI=1S/C23H20N2O5/c1-11-6-7-13(12(2)9-11)17-20(26)18-16-10-15(23(3,30-16)19(18)21(17)27)14-5-4-8-24-22(14)25(28)29/h4-10,16,18-19,27H,1-3H3
LTYJODOLBZEYAS-UHFFFAOYSA-N
CC1=CC(C)=C(C=C1)C1=C(O)C2C(C3OC2(C)C(=C3)C2=C(N=CC=C2)[N](=O)=O)C1=O
C23H20N2O5
CC1=CC(C)=C(C=C1)C1=C(O)C2C(C3OC2(C)C(=C3)C2=C(N=CC=C2)N(=O)=O)C1=O
null
4-(2,4-dimethylphenyl)-5-hydroxy-7-methyl-8-(2-nitropyridin-3-yl)-10-oxatricyclo[5.2.1.0²,⁶]deca-4,8-dien-3-one
null
null
null
InChI=1S/C17H16O/c1-17(2,18)14-8-7-13-11-12-5-3-4-6-15(12)16(13)10-9-14/h3-11,18H,1-2H3
LTYLDEJHKBGUJJ-UHFFFAOYSA-N
CC(C)(O)C1=CC=C2C=C3C=CC=CC3=C2C=C1
C17H16O
null
null
2-{benzo[a]azulen-7-yl}propan-2-ol
null
null
null
InChI=1S/C130H208N42O32S2/c1-16-130(202)75-54-91-102-71(59-172(91)120(196)74(75)60-203-124(130)201)51-70-52-73(35-36-77(70)153-102)204-96(178)37-47-171-94(175)56-92(122(171)198)206-61-76(133)103(179)165-97(65(6)7)116(192)159-80(28-18-20-40-132)105(181)154-78(29-21-41-145-125(134)135)104(180)150-58-93(174)152-86(49-63(2...
LTYMPVJMESUVQS-HMVYOYKFSA-N
CC[C@@]1(O)C(=O)OCC2=C1C=C1N(CC3=CC4=CC(OC(=O)CCN5C(=O)CC(SC[C@H](N)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(N)=N)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CC6=CN=CN6)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N6CCC[C@H]6C(=O)N[C@@H](CCCN...
C130H208N42O32S2
null
null
(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S,3R)-2-[(2S)-2-[(2S)-2-{[(2S)-1-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-6-amino-2-[(2S)-2-{2-[(2S)-2-[(2S)-6-amino-2-[(2S)-2-[(2R)-2-amino-3-{[1-(3-{[(19S)-19-ethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.0²,¹¹.0⁴,⁹.0¹⁵,²⁰]henicosa-1(21),2,4,6,8,10,15(20)-hepta...
null
null
null
InChI=1S/C42H61O5P/c1-31(19-15-21-33(3)23-25-39-35(5)27-37(43)29-41(39,7)8)17-13-14-18-32(2)20-16-22-34(4)24-26-40-36(6)28-38(30-42(40,9)10)47-48(44,45-11)46-12/h13-26,28,37-38,40,43H,27,29-30H2,1-12H3/b14-13+,19-15+,20-16+,25-23+,26-24+,31-17+,32-18+,33-21+,34-22+
LTYMQGSOQROKLK-HOEKICHESA-N
CC1=C(C(CC(C1)O)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C2C(=CC(CC2(C)C)OP(=O)(OC)OC)C)/C)/C
C42H61O5P
CC1=C(C(CC(C1)O)(C)C)C=CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C=CC2C(=CC(CC2(C)C)OP(=O)(OC)OC)C)C)C
[4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-(4-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethylcyclohex-2-en-1-yl] dimethyl phosphate
4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-(4-hydroxy-2,6,6-trimethylcyclohex-1-en-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]-3,5,5-trimethylcyclohex-2-en-1-yl dimethyl phosphate
{"alternativeParents":["CHEMONTID:0003460","CHEMONTID:0001661","CHEMONTID:0003940","CHEMONTID:0004150"],"directParent":"CHEMONTID:0001410","intermediateNodes":["CHEMONTID:0001277"],"kingdom":"CHEMONTID:0000000","molecularFramework":"Aliphatic homomonocyclic compounds","subclass":"CHEMONTID:0001554","substituents":["Xan...
{"us":7,"wo":1}
null
InChI=1S/C20H16O3S/c1-21-15-11-10-14-17(20(15)22-2)18(16-9-6-12-24-16)19(23-14)13-7-4-3-5-8-13/h3-12H,1-2H3
LTYRGBNUUSTYIW-UHFFFAOYSA-N
COC1=CC=C2OC(=C(C3=CC=CS3)C2=C1OC)C1=CC=CC=C1
C20H16O3S
null
null
4,5-dimethoxy-2-phenyl-3-(thiophen-2-yl)-1-benzofuran
null
null
null
InChI=1S/C29H31F3N2O4/c1-4-25-19(2)34-26(15-16-33-37-18-21-7-13-24(14-8-21)38-29(30,31)32)27(22-9-10-22)28(25)36-17-20-5-11-23(35-3)12-6-20/h5-8,11-14,16,22H,4,9-10,15,17-18H2,1-3H3
LTYSJPRATMAFRE-UHFFFAOYSA-N
CCC1=C(OCC2=CC=C(OC)C=C2)C(C2CC2)=C(CC=NOCC2=CC=C(OC(F)(F)F)C=C2)N=C1C
C29H31F3N2O4
null
null
(2-{3-cyclopropyl-5-ethyl-4-[(4-methoxyphenyl)methoxy]-6-methylpyridin-2-yl}ethylidene)({[4-(trifluoromethoxy)phenyl]methoxy})amine
null
null
null
InChI=1S/C26H25F5N4O3S/c1-5-22-21(37-6-2)12-23(39-22)16-11-18(26(29,30)31)20(10-14(16)3)38-13-17-15(24(27)28)8-7-9-19(17)35-25(36)34(4)32-33-35/h7-12,24H,5-6,13H2,1-4H3
LTYVGONBHXIXEE-UHFFFAOYSA-N
CCOC1=C(CC)SC(=C1)C1=CC(=C(OCC2=C(C=CC=C2C(F)F)N2N=NN(C)C2=O)C=C1C)C(F)(F)F
C26H25F5N4O3S
CCOC1=C(CC)SC(=C1)C1=CC(=C(OCC2=C(C=CC=C2C(F)F)N2N=NN(C)C2=O)C=C1C)C(F)(F)F
null
1-[3-(difluoromethyl)-2-{[4-(4-ethoxy-5-ethylthiophen-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/C11H11Br2N3O2/c1-2-16(9-6-18-11(17)15-9)5-7-3-8(12)10(13)14-4-7/h3-4H,2,5-6H2,1H3
LTZABSKUDCFBSN-UHFFFAOYSA-N
CCN(CC1=CN=C(Br)C(Br)=C1)C1=NC(=O)OC1
C11H11Br2N3O2
null
null
4-{[(5,6-dibromopyridin-3-yl)methyl](ethyl)amino}-2,5-dihydro-1,3-oxazol-2-one
null
null
null
InChI=1S/C94H94N11.Cl.3Cu/c1-23-67-55(13)77-39-73-47(5)51(9)87(101-73)85(88-52(10)48(6)74(102-88)40-78-56(14)68(24-2)82(98-78)43-81(67)97-77)59-27-31-65(32-28-59)95-45-61-35-63(93(17,18)19)37-71-72-38-64(94(20,21)22)36-62(92(72)105-91(61)71)46-96-66-33-29-60(30-34-66)86-89-53(11)49(7)75(103-89)41-79-57(15)69(25-3)83(99...
LTZGXOYSXOXHFS-JWQNAJHBSA-N
CCC1=C2C=C3C(CC)=C(C)C4=[N]3[Cu++]35[N-]2C(C=C2C(C)=C(C)C(C(=C6[N-]3C(=C4)C(C)=C6C)C3=CC=C(C=C3)[N]3=CC4=C6[N-]7C8=C(C=C(C=C8C6=CC(=C4)C(C)(C)C)C(C)(C)C)C=[N](C4=CC=C(C=C4)C4=C6[N-]8C(=CC9=[N]%10C(=CC%11=C(CC)C(C)=C%12C=C%13C(C)=C(C)C4=[N]%13[Cu++]8%10[N-]%11%12)C(CC)=C9C)C(C)=C6C)[Cu++]37[Cl-])=[N]52)=C1C
C94H94ClCu3N11
null
null
null
null
null
null
InChI=1S/C27H24Cl3N5O3/c28-18-14-19(29)22(36-10-11-38-26-6-1-2-9-37-26)13-17(18)21-4-3-5-25-31-16(15-35(21)25)12-24-32-20-7-8-23(30)33-27(20)34-24/h3-5,7-8,13-15,26H,1-2,6,9-12H2,(H,32,33,34)
LTZHASGDXJAFNI-UHFFFAOYSA-N
C1CCOC(C1)OCCOC2=C(C=C(C(=C2)C3=CC=CC4=NC(=CN43)CC5=NC6=C(N5)C=CC(=N6)Cl)Cl)Cl
C27H24Cl3N5O3
C1CCOC(C1)OCCOC2=C(C=C(C(=C2)C3=CC=CC4=NC(=CN43)CC5=NC6=C(N5)C=CC(=N6)Cl)Cl)Cl
5-chloro-2-[[5-[2,4-dichloro-5-[2-(oxan-2-yloxy)ethoxy]phenyl]imidazo[1,2-a]pyridin-2-yl]methyl]-1H-imidazo[4,5-b]pyridine
2-({5-chloro-1H-imidazo[4,5-b]pyridin-2-yl}methyl)-5-{2,4-dichloro-5-[2-(oxan-2-yloxy)ethoxy]phenyl}imidazo[1,2-a]pyridine
null
null
null
InChI=1S/C20H28O3S2/c1-5-14-12(3)15(6-2)24-18(14)16-17(21)13(4)25(23)20(19(16)22)10-8-7-9-11-20/h13,22H,5-11H2,1-4H3
LTZJANBGMFPJGL-UHFFFAOYSA-N
CCC1=C(C)C(CC)=C(S1)C1=C(O)C2(CCCCC2)[S](=O)C(C)C1=O
C20H28O3S2
null
null
4-(3,5-diethyl-4-methylthiophen-2-yl)-5-hydroxy-2-methyl-1λ⁴-thiaspiro[5.5]undec-4-ene-1,3-dione
null
null
null
InChI=1S/C32H28FN5O4/c1-40-19-9-7-18(8-10-19)17-42-32-28(34)27(22-15-25(39)31-21(29(22)36-32)5-4-13-35-31)20-11-12-24(33)30-23(20)16-38(37-30)26-6-2-3-14-41-26/h4-5,7-13,15-16,26,39H,2-3,6,14,17,34H2,1H3
LTZLMGSLRVBKOH-UHFFFAOYSA-N
COC1=CC=C(C=C1)COC2=NC3=C4C=CC=NC4=C(C=C3C(=C2N)C5=CC=C(C6=NN(C=C56)C7CCCCO7)F)O
C32H28FN5O4
COC1=CC=C(C=C1)COC2=NC3=C4C=CC=NC4=C(C=C3C(=C2N)C5=CC=C(C6=NN(C=C56)C7CCCCO7)F)O
3-amino-4-[7-fluoro-2-(oxan-2-yl)indazol-4-yl]-2-[(4-methoxyphenyl)methoxy]-1,7-phenanthrolin-6-ol
3-amino-4-[7-fluoro-2-(oxan-2-yl)-2H-indazol-4-yl]-2-[(4-methoxyphenyl)methoxy]-1,7-phenanthrolin-6-ol
null
null
null
InChI=1S/C11H12BrF3O4/c12-4-2-1-3-8-9(7(16)5-18-8)10(17)19-6-11(13,14)15/h1-6H2
LTZPJBVLKMPCMO-UHFFFAOYSA-N
C1C(=O)C(=C(O1)CCCCBr)C(=O)OCC(F)(F)F
C11H12BrF3O4
C1C(=O)C(=C(O1)CCCCBr)C(=O)OCC(F)(F)F
2,2,2-trifluoroethyl 2-(4-bromobutyl)-4-oxofuran-3-carboxylate
2,2,2-trifluoroethyl 2-(4-bromobutyl)-4-oxo-4,5-dihydrofuran-3-carboxylate
null
null
null
InChI=1S/C16H12ClN3OS/c17-12-9-5-4-8-11(12)13-14(15(18)21)22-16(20-13)19-10-6-2-1-3-7-10/h1-9H,(H2,18,21)(H,19,20)
LTZQXVGOPCFHOL-UHFFFAOYSA-N
NC(=O)C1=C(N=C(NC2=CC=CC=C2)S1)C1=C(Cl)C=CC=C1
C16H12ClN3OS
NC(=O)C1=C(N=C(NC2=CC=CC=C2)S1)C1=C(Cl)C=CC=C1
null
4-(2-chlorophenyl)-2-(phenylamino)-1,3-thiazole-5-carboxamide
null
null
null
InChI=1S/C29H34N2O2P/c1-29(2)27(21-22-31(29)33)30-28(32)20-12-13-23-34(24-14-6-3-7-15-24,25-16-8-4-9-17-25)26-18-10-5-11-19-26/h3-11,14-19,27H,12-13,20-23H2,1-2H3/p+1
LTZQYNCMVFWSPC-UHFFFAOYSA-O
CC1(C)C(CCN1[O])NC(=O)CCCC[P+](C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1
C29H35N2O2P
CC1(C)C(CCN1[O])NC(=O)CCCC[P+](C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1
null
{2,2-dimethyl-3-[5-(triphenylphosphaniumyl)pentanamido]pyrrolidin-1-yl}oxidanyl
null
null
null
InChI=1S/C24H20F3IN4O3S/c1-31-23(33)32(30-29-31)18-5-3-4-17(24(25,26)27)16(18)12-34-19-9-8-14(10-15(19)13-6-7-13)22-20(36-2)11-21(28)35-22/h3-5,8-11,13H,6-7,12H2,1-2H3
LTZRHAVUHWTGDI-UHFFFAOYSA-N
CSC1=C(OC(I)=C1)C1=CC(C2CC2)=C(OCC2=C(C=CC=C2C(F)(F)F)N2N=NN(C)C2=O)C=C1
C24H20F3IN4O3S
null
null
1-[2-({2-cyclopropyl-4-[5-iodo-3-(methylsulfanyl)furan-2-yl]phenoxy}methyl)-3-(trifluoromethyl)phenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C38H42N6O6S2/c39-29(17-24-13-15-27(45)16-14-24)35(47)44-33-21-52-22-51-20-32(34(40)46)43-37(49)31(19-26-11-6-10-25-9-4-5-12-28(25)26)42-36(48)30(41-38(33)50)18-23-7-2-1-3-8-23/h1-16,29-33,45H,17-22,39H2,(H2,40,46)(H,41,50)(H,42,48)(H,43,49)(H,44,47)/t29-,30-,31-,32-,33+/m0/s1
LTZRXOSQFJZWPG-PMUGGPHNSA-N
N[C@@H](CC1=CC=C(O)C=C1)C(=O)N[C@@H]1CSCSC[C@H](NC(=O)[C@H](CC2=CC=CC3=CC=CC=C23)NC(=O)[C@H](CC2=CC=CC=C2)NC1=O)C(N)=O
C38H42N6O6S2
NC(=O)[C@@H]1CSCSC[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2cccc3ccccc23)C(=O)N1
(5R,8S,11S,14S)-14-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-11-benzyl-8-(naphthalen-1-ylmethyl)-7,10,13-trioxo-1,3-dithia-6,9,12-triazacyclopentadecane-5-carboxamide
(5R,8S,11S,14S)-14-[(2S)-2-amino-3-(4-hydroxyphenyl)propanamido]-11-benzyl-8-[(naphthalen-1-yl)methyl]-7,10,13-trioxo-1,3-dithia-6,9,12-triazacyclopentadecane-5-carboxamide
{"alternativeParents":["CHEMONTID:0001995","CHEMONTID:0004319","CHEMONTID:0004321","CHEMONTID:0000064","CHEMONTID:0001189","CHEMONTID:0002309","CHEMONTID:0000188","CHEMONTID:0000023","CHEMONTID:0003899","CHEMONTID:0004646","CHEMONTID:0000331","CHEMONTID:0002132","CHEMONTID:0001662","CHEMONTID:0001663","CHEMONTID:000016...
null
null
InChI=1S/C20H19F2N7O4S2/c1-27-20(30)29(26-25-27)13-5-4-6-15(34-19(21)22)12(13)11-33-17-9-10-28(24-17)14-7-8-16(32-2)23-18(14)35(3)31/h4-10,19H,11H2,1-3H3
LTZSPYHUHPRWEU-UHFFFAOYSA-N
COC1=NC(=C(C=C1)N1C=CC(OCC2=C(C=CC=C2SC(F)F)N2N=NN(C)C2=O)=N1)[S](C)=O
C20H19F2N7O4S2
COC1=NC(=C(C=C1)N1C=CC(OCC2=C(C=CC=C2SC(F)F)N2N=NN(C)C2=O)=N1)S(C)=O
null
1-{3-[(difluoromethyl)sulfanyl]-2-({[1-(2-methanesulfinyl-6-methoxypyridin-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/C19H28N2/c1-2-6-16(7-3-1)14-21-12-10-19(11-13-21)15-20-18-9-5-4-8-17(18)19/h4-5,8-9,16,20H,1-3,6-7,10-15H2
LTZXAIBRQNGFMH-UHFFFAOYSA-N
C1CCC(CC1)CN2CCC3(CC2)CNC4=CC=CC=C34
C19H28N2
C1CCC(CC1)CN2CCC3(CC2)CNC4=CC=CC=C34
1'-(cyclohexylmethyl)spiro[1,2-dihydroindole-3,4'-piperidine]
1'-(cyclohexylmethyl)-1,2-dihydrospiro[indole-3,4'-piperidine]
{"intermediateNodes":[],"alternativeParents":["CHEMONTID:0002458","CHEMONTID:0003899","CHEMONTID:0000195","CHEMONTID:0002448","CHEMONTID:0002239","CHEMONTID:0004139","CHEMONTID:0004150"],"substituents":["Dihydroindole","Aralkylamine","Secondary aliphatic/aromatic amine","Benzenoid","Piperidine","Tertiary aliphatic amin...
{"us":13}
null
InChI=1S/C26H22ClF4N5O3S/c1-25(2,3)39-24(38)33-12-13-4-6-16(27)15(10-13)23(37)35-18-8-9-32-20-21(18)40-36-22(20)34-19-11-14(26(29,30)31)5-7-17(19)28/h4-11H,12H2,1-3H3,(H,33,38)(H,34,36)(H,32,35,37)
LUAHNSYFFGVMFX-UHFFFAOYSA-N
CC(C)(C)OC(=O)NCC1=CC=C(Cl)C(=C1)C(=O)NC1=C2SN=C(NC3=CC(=CC=C3F)C(F)(F)F)C2=NC=C1
C26H22ClF4N5O3S
CC(C)(C)OC(=O)NCC1=CC(=C(C=C1)Cl)C(=O)NC2=C3C(=NC=C2)C(=NS3)NC4=C(C=CC(=C4)C(F)(F)F)F
tert-butyl N-[[4-chloro-3-[[3-[2-fluoro-5-(trifluoromethyl)anilino]-[1,2]thiazolo[4,5-b]pyridin-7-yl]carbamoyl]phenyl]methyl]carbamate
tert-butyl N-({4-chloro-3-[(3-{[2-fluoro-5-(trifluoromethyl)phenyl]amino}-[1,2]thiazolo[4,5-b]pyridin-7-yl)carbamoyl]phenyl}methyl)carbamate
null
null
null
InChI=1S/C8H9NO4S/c9-14(11,12)8-4-5-6(10)2-1-3-7(5)13-8/h4H,1-3H2,(H2,9,11,12)
LUAHNYBBSOMWKW-UHFFFAOYSA-N
C1CC2=C(C=C(O2)S(=O)(=O)N)C(=O)C1
C8H9NO4S
C1CC2=C(C=C(O2)S(=O)(=O)N)C(=O)C1
4-oxo-6,7-dihydro-5H-1-benzofuran-2-sulfonamide
4-oxo-4,5,6,7-tetrahydro-1-benzofuran-2-sulfonamide
null
null
null
InChI=1S/C25H32O7/c1-17(2)31-25-24(30-15-20-12-8-5-9-13-20)23(29-14-19-10-6-4-7-11-19)22(27)21(32-25)16-28-18(3)26/h4-13,17,21-25,27H,14-16H2,1-3H3/t21-,22-,23+,24-,25-/m1/s1
LUAHOCNIJDDXRD-NHTNDUFYSA-N
CC(C)O[C@@H]1O[C@H](COC(C)=O)[C@@H](O)[C@H](OCC2=CC=CC=C2)[C@H]1OCC1=CC=CC=C1
C25H32O7
null
null
[(2R,3R,4S,5R,6R)-4,5-bis(benzyloxy)-3-hydroxy-6-(propan-2-yloxy)oxan-2-yl]methyl acetate
null
null
null
InChI=1S/C21H18ClFN4OS/c1-15(27-14-24-13-25-27)20(26-28-12-18-6-7-19(23)29-18)17-4-2-16(3-5-17)8-9-21(22)10-11-21/h2-7,13-15H,10-12H2,1H3
LUAHTKMPCSAZBM-UHFFFAOYSA-N
CC(N1C=NC=N1)C(=NOCC1=CC=C(F)S1)C1=CC=C(C=C1)C#CC1(Cl)CC1
C21H18ClFN4OS
null
null
(1-{4-[2-(1-chlorocyclopropyl)ethynyl]phenyl}-2-(1H-1,2,4-triazol-1-yl)propylidene)[(5-fluorothiophen-2-yl)methoxy]amine
null
null
null
InChI=1S/C12H14FN3O3/c1-6(2)9-5-14-12(17)7-3-4-8(13)11(16(18)19)10(7)15-9/h3-4,6,9,15H,5H2,1-2H3,(H,14,17)
LUAIKSXFKPFYSF-UHFFFAOYSA-N
CC(C)C1CNC(=O)C2=CC=C(F)C(=C2N1)[N](=O)=O
C12H14FN3O3
null
null
8-fluoro-9-nitro-2-(propan-2-yl)-2,3,4,5-tetrahydro-1H-1,4-benzodiazepin-5-one
null
null
null
InChI=1S/2C15H12N3.C12H17O2.Ir/c2*1-10-5-11(2)7-12(6-10)15-17-9-13-8-16-4-3-14(13)18-15;1-2-12-7-3-5-9(13)11(12)10(14)6-4-8-12;/h2*3-6,8-9H,1-2H3;2-8H2,1H3;/q3*-1;+3/i;;1D3,2D2;
LUAJDNIERLLYKM-XCDQUNLTSA-N
[2H]C([2H])([2H])C([2H])([2H])C12CCCC3=[O][Ir+3]456([O]=C(CCC1)[C-]23)[C-]1=C(C)C=C(C)C=C1C1=NC=C2C=NC=CC2=[N]41.CC1=CC(C)=[C-]5C(=C1)C1=NC=C2C=NC=CC2=[N]61 |c:23,29,36,38,51,58,60,t:11,14,26,32,34,41,45,48,54,56,63,(9.75,,;9.75,1.54,;11.09,.77,;11.09,2.31,;8.42,2.31,;6.88,2.31,;7.65,.98,;8.42,3.85,;7.09,3.08,;5.75,3.8...
C42H41IrN6O2
null
null
null
null
null
null
InChI=1S/C32H40N2O2/c1-25(2)36-31(35)32(4,29-9-6-5-7-10-29)19-8-20-33-21-23-34(24-22-33)30-17-15-28(16-18-30)27-13-11-26(3)12-14-27/h5-7,9-18,25H,8,19-24H2,1-4H3
LUALKFMIPKRQPU-UHFFFAOYSA-N
CC1=CC=C(C=C1)C2=CC=C(C=C2)N3CCN(CC3)CCCC(C)(C4=CC=CC=C4)C(=O)OC(C)C
C32H40N2O2
CC1=CC=C(C=C1)C2=CC=C(C=C2)N3CCN(CC3)CCCC(C)(C4=CC=CC=C4)C(=O)OC(C)C
propan-2-yl 2-methyl-5-[4-[4-(4-methylphenyl)phenyl]piperazin-1-yl]-2-phenylpentanoate
propan-2-yl 2-methyl-5-(4-{4'-methyl-[1,1'-biphenyl]-4-yl}piperazin-1-yl)-2-phenylpentanoate
{"alternativeParents":["CHEMONTID:0000041","CHEMONTID:0003359","CHEMONTID:0000014","CHEMONTID:0000284","CHEMONTID:0003901","CHEMONTID:0003357","CHEMONTID:0000324","CHEMONTID:0003899","CHEMONTID:0001091","CHEMONTID:0001238","CHEMONTID:0000347","CHEMONTID:0002239","CHEMONTID:0001137","CHEMONTID:0004139","CHEMONTID:000394...
{"jp":1}
null
InChI=1S/C21H17F7N2O3/c1-30-9-11(7-10-3-2-4-12(8-10)33-21(27,28)20(25)26)15(19(30)32)18(31)29-14-6-5-13(22)16(23)17(14)24/h2-6,8,11,15,20H,7,9H2,1H3,(H,29,31)
LUAPIVTUCWNPAR-UHFFFAOYSA-N
CN1CC(CC2=CC(OC(F)(F)C(F)F)=CC=C2)C(C(=O)NC2=C(F)C(F)=C(F)C=C2)C1=O
C21H17F7N2O3
null
null
1-methyl-2-oxo-4-{[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl}-N-(2,3,4-trifluorophenyl)pyrrolidine-3-carboxamide
null
null
null
InChI=1S/C9H11BrO/c1-7-5-8(6-10)3-4-9(7)11-2/h3-5H,6H2,1-2H3
LUAPVXVRGYPASS-UHFFFAOYSA-N
COC1=C(C)C=C(CBr)C=C1
C9H11BrO
CC1=C(C=CC(=C1)CBr)OC
4-(bromomethyl)-1-methoxy-2-methylbenzene
4-(bromomethyl)-1-methoxy-2-methylbenzene
{"intermediateNodes":[],"alternativeParents":["CHEMONTID:0004742","CHEMONTID:0004113","CHEMONTID:0000138","CHEMONTID:0001091","CHEMONTID:0000128","CHEMONTID:0001515","CHEMONTID:0004150","CHEMONTID:0001025"],"substituents":["Phenoxy compound","Anisole","Methoxybenzene","Benzyl bromide","Phenol ether","Alkyl aryl ether",...
{"de":2,"no":2,"fi":2,"tw":1,"jp":4,"wo":3,"cn":3,"ep":10,"gb":1,"ca":3,"nl":2,"us":10}
null
InChI=1S/C23H19BrClF3N2O5S/c1-12-10-14(25)11-15(24)16(12)17-19(35-36(2,33)34)18-20(23(26,27)28)30(9-8-29(18)22(17)32)21(31)13-6-4-3-5-7-13/h3-7,10-11,18,20H,8-9H2,1-2H3
LUARCRUNIFTUPM-UHFFFAOYSA-N
CC1=CC(Cl)=CC(Br)=C1C1=C(O[S](C)(=O)=O)C2C(N(CCN2C1=O)C(=O)C1=CC=CC=C1)C(F)(F)F
C23H19BrClF3N2O5S
null
null
2-benzoyl-7-(2-bromo-4-chloro-6-methylphenyl)-6-oxo-1-(trifluoromethyl)-1H,2H,3H,4H,6H,8aH-pyrrolo[1,2-a]pyrazin-8-yl methanesulfonate
null
null
null
InChI=1S/C10H10F3N3O3S2/c1-15-9(20)7(8-16-5-6(4-14)19-8)21(17,18)3-2-10(11,12)13/h5,7H,2-3H2,1H3,(H,15,20)
LUARUMOHJWGBGQ-UHFFFAOYSA-N
CNC(=S)C(C1=NC=C(O1)C#N)[S](=O)(=O)CCC(F)(F)F
C10H10F3N3O3S2
null
null
2-(5-cyano-1,3-oxazol-2-yl)-N-methyl-2-(3,3,3-trifluoropropanesulfonyl)ethanethioamide
null
null
null
InChI=1S/C18H21Cl2N3O/c1-5-12(2)15-16(18(20)22-21-17(15)19)13-6-8-14(9-7-13)24-11-10-23(3)4/h5-9H,10-11H2,1-4H3
LUAVNVCGHUJCQS-UHFFFAOYSA-N
CC=C(C)C1=C(Cl)N=NC(Cl)=C1C1=CC=C(OCCN(C)C)C=C1
C18H21Cl2N3O
null
null
(2-{4-[5-(but-2-en-2-yl)-3,6-dichloropyridazin-4-yl]phenoxy}ethyl)dimethylamine
null
null
null
InChI=1S/C31H28O3S2/c1-21-5-17-27(18-6-21)35-30(24-11-15-26(34-4)16-12-24)31(36-28-19-7-22(2)8-20-28)29(32)23-9-13-25(33-3)14-10-23/h5-20H,1-4H3/b31-30-
LUAWLIVPMFWUGF-KTMFPKCZSA-N
COC1=CC=C(C=C1)C(=O)C(\SC1=CC=C(C)C=C1)=C(\SC1=CC=C(C)C=C1)C1=CC=C(OC)C=C1
C31H28O3S2
COC1=CC=C(C=C1)C(=O)C(SC1=CC=C(C)C=C1)=C(SC1=CC=C(C)C=C1)C1=CC=C(OC)C=C1
null
(2Z)-1,3-bis(4-methoxyphenyl)-2,3-bis[(4-methylphenyl)sulfanyl]prop-2-en-1-one
null
null
null
InChI=1S/C17H24N4O3/c1-5-21-15(8-9-19-21)12-6-7-13(18-10-12)14(11-22)20-16(23)24-17(2,3)4/h6-10,14,22H,5,11H2,1-4H3,(H,20,23)/t14-/m0/s1
LUAXXAFJVNDFTG-AWEZNQCLSA-N
CCN1N=CC=C1C1=CN=C(C=C1)[C@H](CO)NC(=O)OC(C)(C)C
C17H24N4O3
null
null
tert-butyl N-[(1R)-1-[5-(1-ethyl-1H-pyrazol-5-yl)pyridin-2-yl]-2-hydroxyethyl]carbamate
null
null
null
InChI=1S/C24H15Cl2F6N3O6S/c1-4-15-19(24(30,31)32)34-35(18-16(25)9-13(10-17(18)26)23(27,28)29)20(15)33-22(37)41-11(2)40-21(36)12-5-7-14(8-6-12)42(3,38)39/h1,5-11H,2-3H3,(H,33,37)
LUAYNHWMDJCQKU-UHFFFAOYSA-N
CC(OC(=O)NC1=C(C#C)C(=NN1C1=C(Cl)C=C(C=C1Cl)C(F)(F)F)C(F)(F)F)OC(=O)C1=CC=C(C=C1)[S](C)(=O)=O
C24H15Cl2F6N3O6S
null
null
1-[({1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-ethynyl-3-(trifluoromethyl)-1H-pyrazol-5-yl}carbamoyl)oxy]ethyl 4-methanesulfonylbenzoate
null
null
null
InChI=1S/C15H10BrClF4N4/c1-3-4-7-6-25-12(9(18)5-8(16)14(25)22-7)11-10(17)13(15(19,20)21)24(2)23-11/h1,5,7H,4,6H2,2H3
LUAYYYHFCOCLRW-UHFFFAOYSA-N
CN1N=C(C(Cl)=C1C(F)(F)F)C1=C(F)C=C(Br)C2=NC(CC#C)CN12
C15H10BrClF4N4
null
null
3-[8-bromo-6-fluoro-2-(prop-2-yn-1-yl)-2H,3H-imidazo[1,2-a]pyridin-5-yl]-4-chloro-1-methyl-5-(trifluoromethyl)-1H-pyrazole
null
null
null
InChI=1S/C26H30N2O/c1-29-26-8-4-5-20(15-26)18-27-12-10-25(11-13-27)28-14-9-23-16-21-6-2-3-7-22(21)17-24(23)19-28/h2-8,15-17,25H,9-14,18-19H2,1H3
LUAZYCSTUMSMFU-UHFFFAOYSA-N
COC1=CC=CC(CN2CCC(CC2)N2CCC3=CC4=C(C=CC=C4)C=C3C2)=C1
C26H30N2O
null
null
4-{1H,2H,3H,4H-benzo[g]isoquinolin-2-yl}-1-[(3-methoxyphenyl)methyl]piperidine
null
null
null
InChI=1S/C32H37NO8/c1-36-31(34)26(32(35)37-2)29-27(33)30(40-20-24-16-10-5-11-17-24)28(39-19-23-14-8-4-9-15-23)25(41-29)21-38-18-22-12-6-3-7-13-22/h3-17,25-30H,18-21,33H2,1-2H3/t25-,27+,28+,29+,30-/m1/s1
LUBFMGSSBVZXCZ-VQXQMPIVSA-N
COC(=O)C([C@H]1[C@@H]([C@H]([C@H]([C@H](O1)COCC2=CC=CC=C2)OCC3=CC=CC=C3)OCC4=CC=CC=C4)N)C(=O)OC
C32H37NO8
COC(=O)C(C1C(C(C(C(O1)COCC2=CC=CC=C2)OCC3=CC=CC=C3)OCC4=CC=CC=C4)N)C(=O)OC
dimethyl 2-[(2S,3S,4R,5R,6R)-3-amino-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]propanedioate
1,3-dimethyl 2-[(2S,3S,4R,5R,6R)-3-amino-4,5-bis(benzyloxy)-6-[(benzyloxy)methyl]oxan-2-yl]propanedioate
{"alternativeParents":["CHEMONTID:0001498","CHEMONTID:0001880","CHEMONTID:0002204","CHEMONTID:0002542","CHEMONTID:0003305","CHEMONTID:0002012","CHEMONTID:0000346","CHEMONTID:0000133","CHEMONTID:0003416","CHEMONTID:0004140","CHEMONTID:0001167","CHEMONTID:0003940","CHEMONTID:0000469","CHEMONTID:0004150"],"directParent":"...
null
null
InChI=1S/C7H4BF3N.Rb/c9-7-3-1-6(2-4-7)8(10,11)5-12;/h1-4H;/q-1;+1
LUBIKODNDIHRQQ-UHFFFAOYSA-N
[Rb+].FC1=CC=[C-](C=C1)[B+3]([F-])([F-])[C-]#N
C7H4BF3NRb
[B-](C#N)(C1=CC=C(C=C1)F)(F)F.[Rb+]
cyano-difluoro-(4-fluorophenyl)boranuide;rubidium(1+)
rubidium(1+) 4-fluoro-1-[methanuidimidoylbis(λ²-fluoranidyl)-λ¹-boranetriiumyl]benzen-1-uide
null
null
null
InChI=1S/C21H15ClFN3O/c1-12-14(5-3-6-15(12)22)20-19-16(7-4-8-18(19)27-2)25-21(26-20)17-10-9-13(23)11-24-17/h3-11H,1-2H3
LUBMZEOYKIWIRO-UHFFFAOYSA-N
COC1=CC=CC2=C1C(=NC(=N2)C1=CC=C(F)C=N1)C1=C(C)C(Cl)=CC=C1
C21H15ClFN3O
null
null
4-(3-chloro-2-methylphenyl)-2-(5-fluoropyridin-2-yl)-5-methoxyquinazoline
null
null
null
InChI=1S/C11H14BIO2/c1-11(2)9-4-3-8(5-6-13)7-10(9)12(14)15-11/h3-4,7,14H,5-6H2,1-2H3
LUBOHIWFINZNKF-UHFFFAOYSA-N
CC1(C)OB(O)C2=CC(CCI)=CC=C12
C11H14BIO2
null
null
6-(2-iodoethyl)-3,3-dimethyl-1,3-dihydro-2,1-benzoxaborol-1-ol
null
null
null
InChI=1S/C44H27N3OS/c1-2-12-28(13-3-1)46-39-19-9-10-20-40(39)48-44-43(46)33-16-5-8-18-37(33)47(44)30-22-24-38-34(26-30)31-14-4-7-17-36(31)45(38)29-23-25-42-35(27-29)32-15-6-11-21-41(32)49-42/h1-27H
LUBPNCOFTGWBHB-UHFFFAOYSA-N
O1C2=C(N(C3=CC=CC=C3)C3=CC=CC=C13)C1=CC=CC=C1N2C1=CC=C2N(C3=CC=CC=C3C2=C1)C1=CC=C2SC3=CC=CC=C3C2=C1
C44H27N3OS
null
null
9-phenyl-17-(9-{8-thiatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaen-4-yl}-9H-carbazol-3-yl)-2-oxa-9,17-diazatetracyclo[8.7.0.0³,⁸.0¹¹,¹⁶]heptadeca-1(10),3,5,7,11,13,15-heptaene
null
null
null
InChI=1S/C16H17IO3S/c1-16(2,3)12-6-9-14(15(17)10-12)11-4-7-13(8-5-11)21(18,19)20/h4-10H,1-3H3,(H,18,19,20)
LUBPUQCIOPDFIS-UHFFFAOYSA-N
CC(C)(C)C1=CC(I)=C(C=C1)C1=CC=C(C=C1)[S](O)(=O)=O
C16H17IO3S
CC(C)(C)C1=CC(I)=C(C=C1)C1=CC=C(C=C1)S(O)(=O)=O
null
4'-tert-butyl-2'-iodo-[1,1'-biphenyl]-4-sulfonic acid
null
null
null
InChI=1S/C12H13N3O4/c16-12-13-10(8-5-6-19-11(8)14-12)7-3-1-2-4-9(7)15(17)18/h1-4,8,10-11H,5-6H2,(H2,13,14,16)/t8-,10-,11-/m1/s1
LUBXBGVIZZTWHE-XOWDWEFOSA-N
[H][C@]12NC(=O)N[C@H](C3=C(C=CC=C3)[N](=O)=O)[C@@]1([H])CCO2
C12H13N3O4
null
null
(4S,4aR,7aR)-4-(2-nitrophenyl)-octahydrofuro[2,3-d]pyrimidin-2-one
null
null
null
InChI=1S/C20H17Cl2FN2O4/c1-3-10-25-19(26)16(17(18(22)24-25)29-20(27)28-4-2)15-12(21)9-8-11-6-5-7-13(23)14(11)15/h5-9H,3-4,10H2,1-2H3
LUCAGAMTVCAVJF-UHFFFAOYSA-N
CCCN1N=C(Cl)C(OC(=O)OCC)=C(C1=O)C1=C(Cl)C=CC2=C1C(F)=CC=C2
C20H17Cl2FN2O4
null
null
3-chloro-5-(2-chloro-8-fluoronaphthalen-1-yl)-6-oxo-1-propyl-1,6-dihydropyridazin-4-yl ethyl carbonate
null
null
null
InChI=1S/C47H58NP/c1-29-24-32(4)43(33(5)25-29)49(44-34(6)26-30(2)27-35(44)7)45-36(8)28-31(3)42(37(45)9)48(40-20-16-38(17-21-40)46(10,11)12)41-22-18-39(19-23-41)47(13,14)15/h16-28H,1-15H3
LUCAULOSYXJOSS-UHFFFAOYSA-N
CC1=CC(C)=C(P(C2=C(C)C=C(C)C=C2C)C2=C(C)C(N(C3=CC=C(C=C3)C(C)(C)C)C3=CC=C(C=C3)C(C)(C)C)=C(C)C=C2C)C(C)=C1
C47H58NP
CC1=CC(=C(C(=C1)C)P(C2=C(C=C(C=C2C)C)C)C3=C(C=C(C(=C3C)N(C4=CC=C(C=C4)C(C)(C)C)C5=CC=C(C=C5)C(C)(C)C)C)C)C
3-bis(2,4,6-trimethylphenyl)phosphanyl-N,N-bis(4-tert-butylphenyl)-2,4,6-trimethylaniline
3-[bis(2,4,6-trimethylphenyl)phosphanyl]-N,N-bis(4-tert-butylphenyl)-2,4,6-trimethylaniline
{"alternativeParents":["CHEMONTID:0002457","CHEMONTID:0002811","CHEMONTID:0000284","CHEMONTID:0000401","CHEMONTID:0004557","CHEMONTID:0004150"],"directParent":"CHEMONTID:0001814","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecularFramework":"Aromatic homomonocyclic compounds","subclass":"CHEMONTID:0001814",...
null
null
InChI=1S/C17H22ClN3O4S2.C5H10N5O2S.O.Re/c18-12-1-3-13(4-2-12)19-17(25)14(5-6-16(23)24)20-15(22)11-21(7-9-26)8-10-27;6-5(7)8-1-3(11)9-10-4(12)2-13;;/h1-4,14H,5-11H2,(H,19,25)(H,20,22)(H,23,24);1-2H2,(H,9,11)(H,10,12)(H4,6,7,8);;/q-2;-1;;+3
LUCCDKDDYQPDGQ-UHFFFAOYSA-N
[H+].NC(=N)NCC(=O)NNC(=O)C[S-][Re+3]12(=O)[S-]CC[N]1(CC(=O)NC(CCC([O-])=O)C(=O)NC1=CC=C(Cl)C=C1)CC[S-]2 |c:38,t:33,35,(11.86,,;23.72,3.55,;22.49,2.85,;22.49,1.42,;21.26,3.55,;20.03,2.85,;18.8,3.55,;18.8,4.98,;17.56,2.85,;16.21,3.63,;14.98,2.92,;14.98,1.49,;13.75,3.63,;12.52,2.92,;10.06,4.34,;10.06,1.49,;12.88,4.34,;12....
C22H32ClN8O7ReS3
null
null
null
null
null
null