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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/C13H14FN3O3S/c1-3-17-11(19)5-10(15-17)12-9(14)4-8(6-18)13(21)16(12)7-20-2/h4-6,19H,3,7H2,1-2H3
BGPKXGZTCSCDEL-UHFFFAOYSA-N
CCN1N=C(C=C1O)C1=C(F)C=C(C=O)C(=S)N1COC
C13H14FN3O3S
null
null
6-(1-ethyl-5-hydroxy-1H-pyrazol-3-yl)-5-fluoro-1-(methoxymethyl)-2-sulfanylidene-1,2-dihydropyridine-3-carbaldehyde
null
null
null
InChI=1S/C5H6BrCl2OP/c1-4(5(2)6)3-10(7,8)9/h3H,2H2,1H3/b4-3-
BGPOTMBFYHLFAQ-ARJAWSKDSA-N
C/C(=C/P(=O)(Cl)Cl)/C(=C)Br
C5H6BrCl2OP
CC(=CP(=O)(Cl)Cl)C(=C)Br
(1Z)-3-bromo-1-dichlorophosphoryl-2-methylbuta-1,3-diene
[(1Z)-3-bromo-2-methylbuta-1,3-dien-1-yl]phosphonoyl dichloride
{"alternativeParents":["CHEMONTID:0002864","CHEMONTID:0003904","CHEMONTID:0000400","CHEMONTID:0001515","CHEMONTID:0003940","CHEMONTID:0004150"],"directParent":"CHEMONTID:0000419","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecularFramework":"Aliphatic acyclic compounds","substituents":["Organophosphonic aci...
null
null
InChI=1S/C58H37NOS/c1-3-13-39(14-4-1)45-34-35-46(49-18-8-7-17-48(45)49)41-27-32-44(33-28-41)59(43-30-25-38(26-31-43)42-29-36-56-53(37-42)50-19-9-10-24-55(50)61-56)54-23-12-22-52-51-21-11-20-47(57(51)60-58(52)54)40-15-5-2-6-16-40/h1-37H
BGPQMWCUTWTNOY-UHFFFAOYSA-N
O1C2=C(C=CC=C2C2=CC=CC(=C12)C1=CC=CC=C1)N(C1=CC=C(C=C1)C1=CC=C2SC3=CC=CC=C3C2=C1)C1=CC=C(C=C1)C1=CC=C(C2=CC=CC=C2)C2=C1C=CC=C2
C58H37NOS
C1=CC=C(C=C1)C2=CC=CC3=C2OC4=C3C=CC=C4N(C5=CC=C(C=C5)C6=CC7=C(C=C6)SC8=CC=CC=C87)C9=CC=C(C=C9)C1=CC=C(C2=CC=CC=C21)C1=CC=CC=C1
N-(4-dibenzothiophen-2-ylphenyl)-6-phenyl-N-[4-(4-phenylnaphthalen-1-yl)phenyl]dibenzofuran-4-amine
10-phenyl-N-[4-(4-phenylnaphthalen-1-yl)phenyl]-N-(4-{8-thiatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaen-4-yl}phenyl)-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaen-6-amine
null
null
null
InChI=1S/C24H36O6/c1-13(4-9-19(25)26)16-7-8-17-18-6-5-14-12-15-10-11-21(14,2)24(18,30-15)23(29,20(27)28)22(16,17)3/h13-18,29H,4-12H2,1-3H3,(H,25,26)(H,27,28)/t13-,14-,15-,16-,17+,18+,21+,22-,23+,24-/m1/s1
BGPUZTVSQDMTAR-KLDCYUDVSA-N
[H][C@@]1(CC[C@@]2([H])[C@]3([H])CC[C@]4([H])C[C@@]5([H])CC[C@]4(C)[C@@]3(O5)[C@](O)(C(O)=O)[C@]12C)[C@H](C)CCC(O)=O
C24H36O6
[H]C1(CCC2([H])C3([H])CCC4([H])CC5([H])CCC4(C)C3(O5)C(O)(C(O)=O)C12C)C(C)CCC(O)=O
null
(1R,2S,3R,4R,7S,8S,11R,13R,16S)-4-[(2R)-4-carboxybutan-2-yl]-2-hydroxy-3,16-dimethyl-17-oxapentacyclo[11.3.1.0¹,⁸.0³,⁷.0¹¹,¹⁶]heptadecane-2-carboxylic acid
null
null
null
InChI=1S/C21H33NO6/c1-13-4-5-17-14(2)18(24-11-8-15(12-22)7-10-23)25-19-21(17)16(13)6-9-20(3,26-19)27-28-21/h13-19,23H,4-11H2,1-3H3/t13-,14-,15?,16+,17+,18+,19-,20-,21-/m1/s1
BGPVZXAIHBWIQF-ONDGCXKGSA-N
[H][C@@]12CC[C@@H](C)[C@]3([H])CC[C@@]4(C)OO[C@@]13[C@]([H])(O[C@H](OCCC(CCO)C#N)[C@@H]2C)O4
C21H33NO6
null
null
4-hydroxy-2-(2-{[(1R,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.0⁴,¹³.0⁸,¹³]hexadecan-10-yl]oxy}ethyl)butanenitrile
null
null
null
InChI=1S/C16H20FN3O2S/c1-5-13-18-19-16(20(13)10(2)3)23-14(15(21)22-4)11-7-6-8-12(17)9-11/h6-10,14H,5H2,1-4H3
BGQCAOPTTWZQST-UHFFFAOYSA-N
CCC1=NN=C(SC(C(=O)OC)C2=CC(F)=CC=C2)N1C(C)C
C16H20FN3O2S
null
null
methyl 2-{[5-ethyl-4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}-2-(3-fluorophenyl)acetate
null
null
null
InChI=1S/C20H16ClF3N2O5/c1-4-29-20(28)31-16-15(18(27)26(3)25-17(16)21)14-12-8-10(22)7-9(2)11(12)5-6-13(14)30-19(23)24/h5-8,19H,4H2,1-3H3
BGQGIGORZXIYJP-UHFFFAOYSA-N
CCOC(=O)OC1=C(C(=O)N(C)N=C1Cl)C1=C(OC(F)F)C=CC2=C1C=C(F)C=C2C
C20H16ClF3N2O5
null
null
3-chloro-5-[2-(difluoromethoxy)-7-fluoro-5-methylnaphthalen-1-yl]-1-methyl-6-oxo-1,6-dihydropyridazin-4-yl ethyl carbonate
null
null
null
InChI=1S/C38H58N8O9S/c1-4-24(2)35(38(52)42-23-28-22-41-25(3)43-36(28)39)46-34(50)21-31(47)29(19-26-11-7-5-8-12-26)44-32(48)15-17-40-37(51)30(20-27-13-9-6-10-14-27)45-33(49)16-18-56(53,54)55/h6,9-10,13-14,22,24,26,29-31,35,47H,4-5,7-8,11-12,15-21,23H2,1-3H3,(H,40,51)(H,42,52)(H,44,48)(H,45,49)(H,46,50)(H2,39,41,43)(H,53...
BGQGNFMOSQGNHM-YZSMECEKSA-N
CC[C@H](C)[C@H](NC(=O)C[C@H](O)[C@H](CC1CCCCC1)NC(=O)CCNC(=O)[C@H](CC1=CC=CC=C1)NC(=O)CC[S](O)(=O)=O)C(=O)NCC1=CN=C(C)N=C1N
C38H58N8O9S
null
null
2-{[(1S)-1-[(2-{[(2S,3S)-4-{[(1S,2S)-1-{[(4-amino-2-methylpyrimidin-5-yl)methyl]carbamoyl}-2-methylbutyl]carbamoyl}-1-cyclohexyl-3-hydroxybutan-2-yl]carbamoyl}ethyl)carbamoyl]-2-phenylethyl]carbamoyl}ethane-1-sulfonic acid
null
null
null
InChI=1S/C12H26BNOSi/c1-8-11-12(10(3)4)16(6,7)15-13(11,9-2)14-5/h3,8-9,14H2,1-2,4-7H3
BGQJDYCYBSUJTC-UHFFFAOYSA-N
CC[C-]1=C(C(C)=C)[Si](C)(C)[O-][B+3]1([CH2-]C)[NH2]C
C12H26BNOSi
null
null
[5-(ethan-1-uid-1-yl)-4-ethyl-2,2-dimethyl-3-(prop-1-en-2-yl)-1,2-dihydro-1λ³,2,5λ¹-oxasilaborole-5,5,5-triium-1-id-4-uid-5-yl](methyl)aminyl
null
null
null
InChI=1S/C27H27F4N5O2/c1-15-14-36(26(17-4-5-17)20-8-7-19(10-21(20)28)38-27(29,30)31)16(2)13-35(15)23-11-24(37)34(3)22-9-6-18(12-32)33-25(22)23/h6-11,15-17,26H,4-5,13-14H2,1-3H3/t15-,16+,26+/m0/s1
BGQJERMMOWCLHS-SBKBGZGTSA-N
C[C@@H]1CN([C@@H](C)CN1[C@H](C1CC1)C1=C(F)C=C(OC(F)(F)F)C=C1)C1=CC(=O)N(C)C2=CC=C(N=C12)C#N
C27H27F4N5O2
null
null
8-[(2S,5R)-4-[(R)-cyclopropyl[2-fluoro-4-(trifluoromethoxy)phenyl]methyl]-2,5-dimethylpiperazin-1-yl]-5-methyl-6-oxo-5,6-dihydro-1,5-naphthyridine-2-carbonitrile
null
null
null
InChI=1S/C23H25F2N7O3S/c1-5-7-20-26-22(34-4)27-31(20)15-10-11-18(14(2)12-15)35-13-16-17(32-23(33)30(3)28-29-32)8-6-9-19(16)36-21(24)25/h6,8-12,21H,5,7,13H2,1-4H3
BGQKAGABLGEKBJ-UHFFFAOYSA-N
CCCC1=NC(OC)=NN1C1=CC(C)=C(OCC2=C(C=CC=C2SC(F)F)N2N=NN(C)C2=O)C=C1
C23H25F2N7O3S
null
null
1-{3-[(difluoromethyl)sulfanyl]-2-{[4-(3-methoxy-5-propyl-1H-1,2,4-triazol-1-yl)-2-methylphenoxy]methyl}phenyl}-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C24H15N2O.Ni/c27-22-9-4-5-16-10-11-17-12-13-21(26-24(17)23(16)22)19-7-3-6-18(15-19)20-8-1-2-14-25-20;/h1-14,27H;/q-1;+2/p-1
BGQKNAMVFPOQQA-UHFFFAOYSA-M
[O-]1C2=CC=CC3=C2C2=C(C=CC4=[N]2[Ni++]11[C-]2=C(C=CC=C42)C2=CC=CC=[N]12)C=C3 |c:3,5,10,12,19,27,33,t:1,8,17,21,25,29,(4.25,.73,;2.93,1.38,;1.82,.28,;.35,.76,;,2.27,;1.16,3.28,;2.68,2.81,;3.89,3.77,;3.44,5.28,;4.45,6.31,;5.96,6.06,;6.35,4.73,;5.49,3.29,;7.29,.64,;8.38,3.59,;9.95,4.04,;10.5,5.41,;9.47,6.56,;7.95,6.34,;7....
C24H14N2NiO
null
null
null
null
null
null
InChI=1S/C23H24F2N2O6S/c1-4-32-22(28)20-10-11-26(18-13-16(24)12-17(25)14-18)27(21(20)23(29)33-5-2)34(30,31)19-8-6-15(3)7-9-19/h6-10,12-14,21H,4-5,11H2,1-3H3
BGQLBUHTBIORLR-UHFFFAOYSA-N
CCOC(=O)C1N(N(CC=C1C(=O)OCC)C1=CC(F)=CC(F)=C1)[S](=O)(=O)C1=CC=C(C)C=C1
C23H24F2N2O6S
CCOC(=O)C1N(N(CC=C1C(=O)OCC)C1=CC(F)=CC(F)=C1)S(=O)(=O)C1=CC=C(C)C=C1
null
3,4-diethyl 1-(3,5-difluorophenyl)-2-(4-methylbenzenesulfonyl)-1,2,3,6-tetrahydropyridazine-3,4-dicarboxylate
null
null
null
InChI=1S/C30H32O3P2/c1-2-15-29(31)30(35(33,27-20-11-5-12-21-27)28-22-13-6-14-23-28)24-34(32,25-16-7-3-8-17-25)26-18-9-4-10-19-26/h3-14,16-23,29-31H,2,15,24H2,1H3/t29-,30-/m0/s1
BGQLBVSZSWVXQB-REMWNZQGSA-N
CCC[C@H](O)[C@H](C[P](=O)(C1=CC=CC=C1)C1=CC=CC=C1)[P](=O)(C1=CC=CC=C1)C1=CC=CC=C1
C30H32O3P2
CCCC(O)C(CP(=O)(C1=CC=CC=C1)C1=CC=CC=C1)P(=O)(C1=CC=CC=C1)C1=CC=CC=C1
(2R,3S)-1,2-bis(diphenylphosphoryl)hexan-3-ol
(2R,3S)-1,2-bis(diphenylphosphoroso)hexan-3-ol
{"alternativeParents":["CHEMONTID:0001661","CHEMONTID:0000400","CHEMONTID:0003940","CHEMONTID:0004150"],"directParent":"CHEMONTID:0001814","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecularFramework":"Aromatic homomonocyclic compounds","subclass":"CHEMONTID:0001814","substituents":["Phenylphosphine","Secon...
null
null
InChI=1S/C25H14N6OS/c32-24-21-20(19-23(33-21)27-18-14-8-7-13-17(18)26-19)31-22(15-9-3-1-4-10-15)28-29-25(31)30(24)16-11-5-2-6-12-16/h1-14H
BGQUJUOQBYRZEC-UHFFFAOYSA-N
O=C1N(C2=NN=C(N2C2=C1SC1=NC3=CC=CC=C3N=C21)C1=CC=CC=C1)C1=CC=CC=C1
C25H14N6OS
null
null
4,8-diphenyl-11-thia-3,5,6,8,13,20-hexaazapentacyclo[10.8.0.0²,¹⁰.0³,⁷.0¹⁴,¹⁹]icosa-1(20),2(10),4,6,12,14,16,18-octaen-9-one
null
null
null
InChI=1S/C19H19ClF5NS/c1-2-3-5-13-10-26-11-17(20)16(13)9-18(21,22)14-6-4-7-15(8-14)27-12-19(23,24)25/h4,6-8,10-11H,2-3,5,9,12H2,1H3
BGQVJFMMFDOJGD-UHFFFAOYSA-N
CCCCC1=CN=CC(Cl)=C1CC(F)(F)C1=CC(SCC(F)(F)F)=CC=C1
C19H19ClF5NS
null
null
3-butyl-5-chloro-4-(2,2-difluoro-2-{3-[(2,2,2-trifluoroethyl)sulfanyl]phenyl}ethyl)pyridine
null
null
null
InChI=1S/C33H40F14N2O4/c1-2-3-4-5-6-10-13-24-19-48-27(49-20-24)25-17-15-23(16-18-25)12-9-7-8-11-14-26(34)21-50-22-28(35,36)51-29(37,38)30(39,40)52-31(41,42)32(43,44)53-33(45,46)47/h15-20,26H,2-14,21-22H2,1H3/t26-/m0/s1
BGQWFUGLYKOXAV-SANMLTNESA-N
CCCCCCCCC1=CN=C(N=C1)C1=CC=C(CCCCCC[C@H](F)COCC(F)(F)OC(F)(F)C(F)(F)OC(F)(F)C(F)(F)OC(F)(F)F)C=C1
C33H40F14N2O4
CCCCCCCCC1=CN=C(N=C1)C1=CC=C(CCCCCCC(F)COCC(F)(F)OC(F)(F)C(F)(F)OC(F)(F)C(F)(F)OC(F)(F)F)C=C1
null
5-octyl-2-{4-[(13S)-1,1,1,3,3,4,4,6,6,7,7,9,9,13-tetradecafluoro-2,5,8,11-tetraoxanonadecan-19-yl]phenyl}pyrimidine
null
null
null
InChI=1S/C21H17Cl4FN2O3/c1-3-29-9-30-10-31-13-6-11(2)17(16(26)8-13)19-18(20(24)27-28-21(19)25)12-4-5-14(22)15(23)7-12/h4-8H,3,9-10H2,1-2H3
BGQXNIWODVYQJD-UHFFFAOYSA-N
CCOCOCOC1=CC(C)=C(C(F)=C1)C1=C(Cl)N=NC(Cl)=C1C1=CC(Cl)=C(Cl)C=C1
C21H17Cl4FN2O3
null
null
3,6-dichloro-4-(3,4-dichlorophenyl)-5-{4-[(ethoxymethoxy)methoxy]-2-fluoro-6-methylphenyl}pyridazine
null
null
null
InChI=1S/C20H20ClF3N2O3S/c1-19(2,30(28,29)16-5-3-4-12(10-16)20(22,23)24)13-8-15(9-13)26-18(27)17-7-6-14(21)11-25-17/h3-7,10-11,13,15H,8-9H2,1-2H3,(H,26,27)/t13-,15+
BGQXWQPMAGADQG-OTVXOJSOSA-N
CC(C)([C@@H]1C[C@@H](C1)NC(=O)C1=CC=C(Cl)C=N1)[S](=O)(=O)C1=CC(=CC=C1)C(F)(F)F
C20H20ClF3N2O3S
null
null
5-chloro-N-[(1s,3s)-3-{2-[3-(trifluoromethyl)benzenesulfonyl]propan-2-yl}cyclobutyl]pyridine-2-carboxamide
null
{"us":1}
null
InChI=1S/C15H22N2O3/c1-15(2,12-8-6-7-11-16-12)17-13(18)9-4-5-10-14(19)20-3/h6-8,11H,4-5,9-10H2,1-3H3,(H,17,18)
BGRIPJRADNXQCP-UHFFFAOYSA-N
CC(C)(C1=CC=CC=N1)NC(=O)CCCCC(=O)OC
C15H22N2O3
CC(C)(C1=CC=CC=N1)NC(=O)CCCCC(=O)OC
methyl 6-oxo-6-(2-pyridin-2-ylpropan-2-ylamino)hexanoate
methyl 5-{[2-(pyridin-2-yl)propan-2-yl]carbamoyl}pentanoate
null
null
null
InChI=1S/C25H45N9O8S/c1-13(24(41)42)31-20(37)16(4-2-3-8-26)32-21(38)17(5-6-19(35)36)33-22(39)18-10-14(7-9-30-25(28)29)11-34(18)23(40)15(27)12-43/h13-18,43H,2-12,26-27H2,1H3,(H,31,37)(H,32,38)(H,33,39)(H,35,36)(H,41,42)(H4,28,29,30)/t13-,14-,15-,16-,17-,18-/m0/s1
BGRKBRHMUJMCHF-QQCJEOGWSA-N
C[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@@H]1C[C@H](CCNC(N)=N)CN1C(=O)[C@@H](N)CS)C(O)=O
C25H45N9O8S
null
null
(4S)-4-{[(1S)-5-amino-1-{[(1S)-1-carboxyethyl]carbamoyl}pentyl]carbamoyl}-4-{[(2S,4S)-1-[(2R)-2-amino-3-sulfanylpropanoyl]-4-(2-carbamimidamidoethyl)pyrrolidin-2-yl]formamido}butanoic acid
null
null
null
InChI=1S/C14H10BrF3N4O2S/c1-7-13(8-5-19-11(15)3-9(8)25(2,23)24)21-12-4-10(14(16,17)18)20-6-22(7)12/h3-6H,1-2H3
BGRYPLNLOGJICR-UHFFFAOYSA-N
CC1=C(N=C2C=C(N=CN12)C(F)(F)F)C1=CN=C(Br)C=C1[S](C)(=O)=O
C14H10BrF3N4O2S
null
null
2-bromo-4-methanesulfonyl-5-[3-methyl-7-(trifluoromethyl)imidazo[1,2-c]pyrimidin-2-yl]pyridine
null
null
null
InChI=1S/C22H22N4O2S/c1-26(2)13-11-20(28)18-8-5-7-17(25-18)19(27)10-12-24-22-16(14-23)15-6-3-4-9-21(15)29-22/h5,7-8,10-13,24H,3-4,6,9H2,1-2H3/b12-10-,13-11+
BGRYXDKLFRCHQX-PJABCKPXSA-N
CN(C)/C=C/C(=O)C1=CC=CC(=N1)C(=O)/C=C\NC2=C(C3=C(S2)CCCC3)C#N
C22H22N4O2S
CN(C)C=CC(=O)C1=CC=CC(=N1)C(=O)C=CNC2=C(C3=C(S2)CCCC3)C#N
2-[[(Z)-3-[6-[(E)-3-(dimethylamino)prop-2-enoyl]-2-pyridinyl]-3-oxoprop-1-enyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
2-{[(1Z)-3-{6-[(2E)-3-(dimethylamino)prop-2-enoyl]pyridin-2-yl}-3-oxoprop-1-en-1-yl]amino}-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
null
null
null
InChI=1S/C16H22N4O5/c1-10(19-11(2)21)9-20-13(6-5-7-14(22)17-3)18-8-12(15(20)23)16(24)25-4/h8H,5-7,9H2,1-4H3,(H,17,22)
BGRZODCKCWFCFV-UHFFFAOYSA-N
CNC(=O)CCCC1=NC=C(C(=O)OC)C(=O)N1CC(C)=NC(C)=O
C16H22N4O5
null
null
methyl 1-[2-(acetylimino)propyl]-2-[3-(methylcarbamoyl)propyl]-6-oxo-1,6-dihydropyrimidine-5-carboxylate
null
null
null
InChI=1S/C25H25Cl2N7O2/c1-25(2,3)36-24(35)33-9-4-5-15(13-33)31-22-23-29-8-10-34(23)21(27)20(32-22)17-12-30-19-16(17)7-6-14(11-28)18(19)26/h6-8,10,12,15,30H,4-5,9,13H2,1-3H3,(H,31,32)/t15-/m0/s1
BGSBXUAOFCVMEM-HNNXBMFYSA-N
CC(C)(C)OC(=O)N1CCC[C@@H](C1)NC2=NC(=C(N3C2=NC=C3)Cl)C4=CNC5=C4C=CC(=C5Cl)C#N
C25H25Cl2N7O2
CC(C)(C)OC(=O)N1CCCC(C1)NC2=NC(=C(N3C2=NC=C3)Cl)C4=CNC5=C4C=CC(=C5Cl)C#N
tert-butyl (3S)-3-[[5-chloro-6-(7-chloro-6-cyano-1H-indol-3-yl)imidazo[1,2-a]pyrazin-8-yl]amino]piperidine-1-carboxylate
tert-butyl (3S)-3-{[5-chloro-6-(7-chloro-6-cyano-1H-indol-3-yl)imidazo[1,2-a]pyrazin-8-yl]amino}piperidine-1-carboxylate
null
null
null
InChI=1S/C22H21ClF2N4O3S/c1-4-33(31,32)17-10-9-15(13-7-5-6-8-14(13)23)26-19(17)29-12-22(2,3)20-27-16(18(24)25)11-28(20)21(29)30/h5-11,18H,4,12H2,1-3H3
BGSGLVDDBFKNMQ-UHFFFAOYSA-N
CC[S](=O)(=O)C1=C(N=C(C=C1)C1=C(Cl)C=CC=C1)N1CC(C)(C)C2=NC(=CN2C1=O)C(F)F
C22H21ClF2N4O3S
null
null
6-[6-(2-chlorophenyl)-3-(ethanesulfonyl)pyridin-2-yl]-2-(difluoromethyl)-8,8-dimethyl-5H,6H,7H,8H-imidazo[1,2-c]pyrimidin-5-one
null
null
null
InChI=1S/C28H37N4O3S2.HI/c1-3-19-15-22(31-9-7-21(8-10-31)30-37(33,34)24-5-6-24)17-25-27(19)29-28-20(4-2)16-23(18-26(28)36-25)32-11-13-35-14-12-32;/h15-18,21,24,30H,3-14H2,1-2H3;1H/q+1;/p-1
BGSHJAYXZCLIOQ-UHFFFAOYSA-M
[I-].CCC1=CC(=CC2=[S+]C3=C(N=C12)C(CC)=CC(=C3)N1CCC(CC1)N[S](=O)(=O)C1CC1)N1CCOCC1
C28H37IN4O3S2
CCC1=CC(=CC2=C1N=C3C(=CC(=[N+]4CCC(CC4)NS(=O)(=O)C5CC5)C=C3S2)CC)N6CCOCC6.[I-]
N-[1-(1,9-diethyl-7-morpholin-4-ylphenothiazin-3-ylidene)piperidin-1-ium-4-yl]cyclopropanesulfonamide;iodide
3-(4-cyclopropanesulfonamidopiperidin-1-yl)-1,9-diethyl-7-(morpholin-4-yl)-5λ⁴-phenothiazin-5-ylium iodide
{"alternativeparents":["CHEMONTID:0003901","CHEMONTID:0002448","CHEMONTID:0000392","CHEMONTID:0004439","CHEMONTID:0001585","CHEMONTID:0000195","CHEMONTID:0004144","CHEMONTID:0003137","CHEMONTID:0002375","CHEMONTID:0004139","CHEMONTID:0001167","CHEMONTID:0004140","CHEMONTID:0003932","CHEMONTID:0004150","CHEMONTID:000394...
{"ep":1,"us":2,"wo":1}
null
InChI=1S/C23H27N3O3S/c1-23(2,3)25(4)22(27)20-15-10-9-14-12-17(28-5)18(29-6)13-16(14)26(15)21(24-20)19-8-7-11-30-19/h7-8,11-13H,9-10H2,1-6H3
BGSHXPLBDMLJAC-UHFFFAOYSA-N
COC1=C(OC)C=C2N3C(CCC2=C1)=C(N=C3C1=CC=CS1)C(=O)N(C)C(C)(C)C
C23H27N3O3S
COC1=C(OC)C=C2N3C(CCC2=C1)=C(N=C3C1=CC=CS1)C(=O)N(C)C(C)(C)C
N-tert-butyl-7,8-dimethoxy-N-methyl-1-thiophen-2-yl-4,5-dihydroimidazo[1,5-a]quinoline-3-carboxamide
N-tert-butyl-7,8-dimethoxy-N-methyl-1-(thiophen-2-yl)-4H,5H-imidazo[1,5-a]quinoline-3-carboxamide
null
{"jp":1,"wo":1,"cn":1,"us":1}
null
InChI=1S/C18H15F6N5O2S2/c1-2-32-15-13(28-16-26-6-9(7-29(15)16)18(22,23)24)27-14(30)11-5-10(3-4-12(11)25)33(31)8-17(19,20)21/h3-7H,2,8,25H2,1H3,(H,27,30)
BGSJLGFSSNTVHI-UHFFFAOYSA-N
CCSC1=C(NC(=O)C2=CC(=CC=C2N)[S](=O)CC(F)(F)F)N=C2N=CC(=CN12)C(F)(F)F
C18H15F6N5O2S2
null
null
2-amino-N-[3-(ethylsulfanyl)-6-(trifluoromethyl)imidazo[1,2-a]pyrimidin-2-yl]-5-(2,2,2-trifluoroethanesulfinyl)benzamide
null
null
null
InChI=1S/C16H18N3.C2HF3O2/c1-3-17-19-12-15-9-10-16(18(15)11-13(19)2)14-7-5-4-6-8-14;3-2(4,5)1(6)7/h4-12,17H,3H2,1-2H3;(H,6,7)/q+1;/p-1
BGSLAEIKCQYVQT-UHFFFAOYSA-M
[O-]C(=O)C(F)(F)F.CCN[N+]1=CC2=CC=C(N2C=C1C)C1=CC=CC=C1
C18H18F3N3O2
null
null
2-(ethylamino)-3-methyl-6-phenylpyrrolo[1,2-a]pyrazin-2-ium trifluoroacetate
null
null
null
InChI=1S/C13H11ClO3/c14-10-4-5-11-8(6-10)2-1-3-9(13(11)17)7-12(15)16/h4-7H,1-3H2,(H,15,16)
BGSMFVRAFWGYFD-UHFFFAOYSA-N
OC(=O)C=C1CCCC2=CC(Cl)=CC=C2C1=O
C13H11ClO3
null
null
2-{2-chloro-5-oxo-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-ylidene}acetic acid
null
null
null
InChI=1S/C16H8BrF2N5O4S/c17-7-4-5-8(11(6-7)24(27)28)14-22-23-16(29-14)21-15(26)20-13(25)12-9(18)2-1-3-10(12)19/h1-6H,(H2,20,21,23,25,26)
BGSOUMUIYULSIB-UHFFFAOYSA-N
FC1=CC=CC(F)=C1C(=O)NC(=O)NC1=NN=C(S1)C1=C(C=C(Br)C=C1)[N](=O)=O
C16H8BrF2N5O4S
FC1=CC=CC(F)=C1C(=O)NC(=O)NC1=NN=C(S1)C1=C(C=C(Br)C=C1)N(=O)=O
null
3-[5-(4-bromo-2-nitrophenyl)-1,3,4-thiadiazol-2-yl]-1-(2,6-difluorobenzoyl)urea
null
null
null
InChI=1S/C26H29Cl4NO5/c1-4-5-8-34-23(33)15-36-25-21(29)11-17(12-22(25)30)26(2,3)16-9-19(27)24(20(28)10-16)35-14-18(32)13-31-6-7-31/h1,9-12,18,23,32-33H,5-8,13-15H2,2-3H3
BGSPWNGQRZBMDD-UHFFFAOYSA-N
CC(C)(C1=CC(Cl)=C(OCC(O)CN2CC2)C(Cl)=C1)C1=CC(Cl)=C(OCC(O)OCCC#C)C(Cl)=C1
C26H29Cl4NO5
null
null
1-(aziridin-1-yl)-3-[4-(2-{4-[2-(but-3-yn-1-yloxy)-2-hydroxyethoxy]-3,5-dichlorophenyl}propan-2-yl)-2,6-dichlorophenoxy]propan-2-ol
null
null
null
InChI=1S/C51H34N2O/c1-33-14-12-25-48-49(33)45-32-47(41-23-10-11-24-44(41)51(45)54-48)52(38-21-13-18-36(30-38)34-15-4-2-5-16-34)39-27-29-42-43-28-26-35-17-8-9-22-40(35)50(43)53(46(42)31-39)37-19-6-3-7-20-37/h2-32H,1H3
BGSQGRZGKUMNAP-UHFFFAOYSA-N
CC1=C2C(=CC=C1)OC3=C2C=C(C4=CC=CC=C43)N(C5=CC6=C(C=C5)C7=C(N6C8=CC=CC=C8)C9=CC=CC=C9C=C7)C1=CC=CC(=C1)C1=CC=CC=C1
C51H34N2O
CC1=C2C(=CC=C1)OC3=C2C=C(C4=CC=CC=C43)N(C5=CC6=C(C=C5)C7=C(N6C8=CC=CC=C8)C9=CC=CC=C9C=C7)C1=CC=CC(=C1)C1=CC=CC=C1
N-(7-methylnaphtho[1,2-b][1]benzofuran-5-yl)-11-phenyl-N-(3-phenylphenyl)benzo[a]carbazol-9-amine
N-{[1,1'-biphenyl]-3-yl}-N-{12-methyl-17-oxatetracyclo[8.7.0.0²,⁷.0¹¹,¹⁶]heptadeca-1,3,5,7,9,11,13,15-octaen-8-yl}-11-phenyl-11H-benzo[a]carbazol-9-amine
null
null
null
InChI=1S/C18H23ClN6O2/c1-25(2)10-5-4-7-13(26)15-16(19)23-18(20)24-17(15)22-11-12-14(27-3)8-6-9-21-12/h4,6-9H,5,10-11H2,1-3H3,(H3,20,22,23,24)/b7-4+
BGSRXZUPPZVOFF-QPJJXVBHSA-N
COC1=C(CNC2=NC(N)=NC(Cl)=C2C(=O)\C=C\CCN(C)C)N=CC=C1
C18H23ClN6O2
null
null
(2E)-1-(2-amino-4-chloro-6-{[(3-methoxypyridin-2-yl)methyl]amino}pyrimidin-5-yl)-5-(dimethylamino)pent-2-en-1-one
null
null
null
InChI=1S/C8H14B2O4/c1-5-11-9(12-6-1)3-4-10-13-7-2-8-14-10/h3-4H,1-2,5-8H2/b4-3+
BGSSOCDINATPAN-ONEGZZNKSA-N
B1(OCCCO1)/C=C/B2OCCCO2
C8H14B2O4
B1(OCCCO1)C=CB2OCCCO2
2-[(E)-2-(1,3,2-dioxaborinan-2-yl)ethenyl]-1,3,2-dioxaborinane
2-[(E)-2-(1,3,2-dioxaborinan-2-yl)ethenyl]-1,3,2-dioxaborinane
null
null
null
InChI=1S/C28H33ClF5N5O3/c1-26(40)4-2-6-38(13-26)24-16-12-41-20(21-22(28(32,33)34)17(29)8-18(35)23(21)31)9-19(16)36-25(37-24)42-14-27-5-3-7-39(27)11-15(30)10-27/h8,15,20,40H,2-7,9-14,35H2,1H3/t15-,20+,26-,27+/m1/s1
BGSVCCMUHMBYIA-TVHHJTAGSA-N
C[C@@]1(O)CCCN(C1)C1=C2CO[C@@H](CC2=NC(OC[C@@]23CCCN2C[C@H](F)C3)=N1)C1=C(C(Cl)=CC(N)=C1F)C(F)(F)F
C28H33ClF5N5O3
null
null
(3R)-1-[(7S)-2-{[(2R,7aS)-2-fluoro-hexahydro-1H-pyrrolizin-7a-yl]methoxy}-7-[3-amino-5-chloro-2-fluoro-6-(trifluoromethyl)phenyl]-5H,7H,8H-pyrano[4,3-d]pyrimidin-4-yl]-3-methylpiperidin-3-ol
null
null
null
InChI=1S/C23H25N3O7/c1-30-17-6-3-5-15(9-17)19(11-22(27)33-14-18-7-4-8-32-18)20(12-24)16-10-21(26(28)29)23(31-2)25-13-16/h3,5-6,9-10,13,18-20H,4,7-8,11,14H2,1-2H3/t18?,19-,20+/m1/s1
BGSWPDLATWWFTB-MNKASGQYSA-N
COC1=CC=CC(=C1)[C@@H](CC(=O)OCC1CCCO1)[C@@H](C#N)C1=CN=C(OC)C(=C1)[N](=O)=O
C23H25N3O7
null
null
(oxolan-2-yl)methyl (3S,4R)-4-cyano-4-(6-methoxy-5-nitropyridin-3-yl)-3-(3-methoxyphenyl)butanoate
null
null
null
InChI=1S/C21H15ClF3N7O3/c1-12-13(9-26)10-27-31(12)14-6-7-19(16(22)8-14)34-11-15-17(32-20(33)30(2)28-29-32)4-3-5-18(15)35-21(23,24)25/h3-8,10H,11H2,1-2H3
BGSWSFWAYWFXEK-UHFFFAOYSA-N
CN1N=NN(C1=O)C1=C(COC2=C(Cl)C=C(C=C2)N2N=CC(C#N)=C2C)C(OC(F)(F)F)=CC=C1
C21H15ClF3N7O3
null
null
1-(3-chloro-4-{[2-(4-methyl-5-oxo-4,5-dihydro-1H-1,2,3,4-tetrazol-1-yl)-6-(trifluoromethoxy)phenyl]methoxy}phenyl)-5-methyl-1H-pyrazole-4-carbonitrile
null
null
null
InChI=1S/C18H20F2N8O2/c1-11-6-5-7-15(28-18(29)26(4)24-25-28)14(11)10-30-13(3)23-22-12(2)27-16(17(19)20)8-9-21-27/h5-9,17H,10H2,1-4H3
BGSYOHTYNUVLIT-UHFFFAOYSA-N
CN1N=NN(C1=O)C1=C(COC(C)=NN=C(C)N2N=CC=C2C(F)F)C(C)=CC=C1
C18H20F2N8O2
CN1N=NN(C1=O)C1=C(COC(C)=NN=C(C)N2N=CC=C2C(F)F)C(C)=CC=C1
null
[2-methyl-6-(4-methyl-5-oxo-4,5-dihydro-1H-1,2,3,4-tetrazol-1-yl)phenyl]methyl N-{1-[5-(difluoromethyl)-1H-pyrazol-1-yl]ethylidene}ethanehydrazonate
null
null
null
InChI=1S/C19H21N3O4.Au.Cl/c1-21-16(13-6-8-15(23-2)9-7-13)12-22(20-21)14-10-17(24-3)19(26-5)18(11-14)25-4;;/h6-11H,1-5H3;;/q;+1;-1
BGTCDDISIUAOGR-UHFFFAOYSA-N
COC1=CC=C(C=C1)C1=[C-]([Au+][Cl-])[N+](=NN1C)C1=CC(OC)=C(OC)C(OC)=C1
C19H21AuClN3O4
null
null
{[4-(4-methoxyphenyl)-3-methyl-1-(3,4,5-trimethoxyphenyl)-3H-1λ⁵,2,3-triazol-1-ylium-5-uid-5-yl]auriylium}-λ³-chloranidyl
null
null
null
InChI=1S/C25H23ClN4O2/c1-31-15-13-21(28-23(14-15)32-2)25-29-20-9-5-3-4-7-18(20)24(30-25)17-8-6-10-19-16(17)11-12-22(26)27-19/h6,8,10-14H,3-5,7,9H2,1-2H3
BGTCEBIWGQFPKO-UHFFFAOYSA-N
COC1=CC(OC)=NC(=C1)C1=NC(=C2CCCCCC2=N1)C1=CC=CC2=C1C=CC(Cl)=N2
C25H23ClN4O2
null
null
2-chloro-5-[2-(4,6-dimethoxypyridin-2-yl)-5H,6H,7H,8H,9H-cyclohepta[d]pyrimidin-4-yl]quinoline
null
null
null
InChI=1S/C35H49F5N4O4Si2/c1-12-28(35(38,39)40)41-32(46)23-18-44(25-15-13-21(36)17-24(25)37)31-22(30(23)45)14-16-29(42-31)43-19-26(47-49(8,9)33(2,3)4)27(20-43)48-50(10,11)34(5,6)7/h13-18,26-28H,12,19-20H2,1-11H3,(H,41,46)/t26-,27-,28-/m1/s1
BGTFXMRDBBLTCM-JCYYIGJDSA-N
CC[C@H](C(F)(F)F)NC(=O)C1=CN(C2=C(C1=O)C=CC(=N2)N3C[C@H]([C@@H](C3)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C4=C(C=C(C=C4)F)F
C35H49F5N4O4Si2
CCC(C(F)(F)F)NC(=O)C1=CN(C2=C(C1=O)C=CC(=N2)N3CC(C(C3)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C4=C(C=C(C=C4)F)F
7-[(3R,4R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]pyrrolidin-1-yl]-1-(2,4-difluorophenyl)-4-oxo-N-[(2R)-1,1,1-trifluorobutan-2-yl]-1,8-naphthyridine-3-carboxamide
7-[(3R,4R)-3,4-bis[(tert-butyldimethylsilyl)oxy]pyrrolidin-1-yl]-1-(2,4-difluorophenyl)-4-oxo-N-[(2R)-1,1,1-trifluorobutan-2-yl]-1,4-dihydro-1,8-naphthyridine-3-carboxamide
null
null
null
InChI=1S/C80H148N26O14/c1-50(94-69(109)51(2)96-72(112)58(30-8-18-40-83)100-75(115)61(33-11-21-43-86)103-77(117)63(35-13-23-45-88)102-74(114)60(32-10-20-42-85)99-71(111)55(91)27-6-16-38-81)68(108)95-52(3)70(110)98-59(31-9-19-41-84)73(113)101-62(34-12-22-44-87)76(116)104-64(36-14-24-46-89)78(118)105-65(37-15-25-47-90)79(...
BGTFXNKJRSWVRW-IJGDFFPXSA-N
C[C@H](N[13C](=O)[C@H](C)N[13C](=O)[C@H](C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC1=CNC2=CC=CC=C12)C(=O)N[C@@H](CCCCN)C(N)=O
C80H148N26O14
null
null
(2S)-6-amino-N-[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-5-amino-1-{[(1S)-5-amino-1-{[(1S)-5-amino-1-{[(1S)-5-amino-1-{[(1S)-1-{[(1S)-5-amino-1-carbamoylpentyl]carbamoyl}-2-(1H-indol-3-yl)ethyl]carbamoyl}pentyl]carbamoyl}pentyl]carbamoyl}pentyl]carbamoyl}pentyl]carbamoyl}ethyl]carbamoyl}(-¹³C)ethyl]carbamoyl}(-¹³C)ethyl]-2-[(2S...
null
null
null
InChI=1S/C22H24IN3O4S/c1-6-16-17(14-10-8-9-13(12-24)15(14)11-22(16,3)4)18-19(30-31(5,28)29)20(23)25-26(7-2)21(18)27/h8-10H,6-7,11H2,1-5H3
BGTHKKVDKHPAPM-UHFFFAOYSA-N
CCN1N=C(I)C(O[S](C)(=O)=O)=C(C1=O)C1=C(CC)C(C)(C)CC2=C(C=CC=C12)C#N
C22H24IN3O4S
null
null
5-(5-cyano-2-ethyl-3,3-dimethyl-3,4-dihydronaphthalen-1-yl)-1-ethyl-3-iodo-6-oxo-1,6-dihydropyridazin-4-yl methanesulfonate
null
null
null
InChI=1S/C21H22ClNO5/c1-4-11-7-10(2)8-12(22)14(11)16-18(24)15-13-5-6-21(28-13,17(15)19(16)25)9-27-20(26)23-3/h4,7-8,13,15,17,25H,1,5-6,9H2,2-3H3,(H,23,26)
BGTHMQSGMLFUMV-UHFFFAOYSA-N
CNC(=O)OCC12CCC(O1)C1C2C(O)=C(C1=O)C1=C(C=C)C=C(C)C=C1Cl
C21H22ClNO5
null
null
[4-(2-chloro-6-ethenyl-4-methylphenyl)-3-hydroxy-5-oxo-10-oxatricyclo[5.2.1.0²,⁶]dec-3-en-1-yl]methyl N-methylcarbamate
null
null
null
InChI=1S/C21H14F5N/c1-13-11-27-12-17(14-5-3-2-4-6-14)18(13)20(23)19(22)15-7-9-16(10-8-15)21(24,25)26/h2-12H,1H3
BGTKJIXEKVUPJR-UHFFFAOYSA-N
CC1=C(C(F)=C(F)C2=CC=C(C=C2)C(F)(F)F)C(=CN=C1)C1=CC=CC=C1
C21H14F5N
null
null
4-{1,2-difluoro-2-[4-(trifluoromethyl)phenyl]ethenyl}-3-methyl-5-phenylpyridine
null
null
null
InChI=1S/C30H48O5/c1-17(14-21(32)25-26(2,3)35-25)18-10-12-29(6)19-8-9-22-27(4,16-31)23(33)15-24(34)30(22,7)20(19)11-13-28(18,29)5/h8,17-18,20-22,24-25,31-32,34H,9-16H2,1-7H3/t17-,18-,20-,21+,22-,24+,25-,27+,28-,29+,30+/m0/s1
BGTLKLBADYDTBD-SPJDBGTKSA-N
C[C@@H](C[C@H]([C@H]1C(O1)(C)C)O)[C@@H]2CC[C@]3([C@]2(CC[C@H]4C3=CC[C@@H]5[C@@]4([C@@H](CC(=O)[C@]5(C)CO)O)C)C)C
C30H48O5
CC(CC(C1C(O1)(C)C)O)C2CCC3(C2(CCC4C3=CCC5C4(C(CC(=O)C5(C)CO)O)C)C)C
(1R,4S,5R,9S,10R,13S,14S,17S)-17-[(2S,4R)-4-[(2S)-3,3-dimethyloxiran-2-yl]-4-hydroxybutan-2-yl]-1-hydroxy-4-(hydroxymethyl)-4,10,13,14-tetramethyl-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
(1S,3aS,5aR,6S,9R,9aR,9bS,11aS)-1-[(2S,4R)-4-[(2S)-3,3-dimethyloxiran-2-yl]-4-hydroxybutan-2-yl]-9-hydroxy-6-(hydroxymethyl)-3a,6,9a,11a-tetramethyl-1H,2H,3H,3aH,5H,5aH,6H,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-7-one
null
null
null
InChI=1S/C25H24F2N2O4S/c1-6-13-29-23(30)21(22(15(5)28-29)33-25(31)32-14(3)4)20-18-10-8-9-16(7-2)17(18)11-12-19(20)34-24(26)27/h2,8-12,14,24H,6,13H2,1,3-5H3
BGTMCIVRHVELTI-UHFFFAOYSA-N
CCCN1N=C(C)C(OC(=O)OC(C)C)=C(C1=O)C1=C(SC(F)F)C=CC2=C1C=CC=C2C#C
C25H24F2N2O4S
null
null
5-{2-[(difluoromethyl)sulfanyl]-5-ethynylnaphthalen-1-yl}-3-methyl-6-oxo-1-propyl-1,6-dihydropyridazin-4-yl propan-2-yl carbonate
null
null
null
InChI=1S/C36H38N4OPS.ClHO4/c1-4-39-24-26-40(27-25-39)35-33(36(43-3)38-34(37-35)28-20-22-29(41-2)23-21-28)42(30-14-8-5-9-15-30,31-16-10-6-11-17-31)32-18-12-7-13-19-32;2-1(3,4)5/h5-23H,4,24-27H2,1-3H3;(H,2,3,4,5)/q+1;/p-1
BGTMLFSHPBFOFX-UHFFFAOYSA-M
[O-][Cl](=O)(=O)=O.CCN1CCN(CC1)C1=NC(=NC(SC)=C1[P+](C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1)C1=CC=C(OC)C=C1
C36H38ClN4O5PS
null
null
[4-(4-ethylpiperazin-1-yl)-2-(4-methoxyphenyl)-6-(methylsulfanyl)pyrimidin-5-yl]triphenylphosphanium perchlorate
null
null
null
InChI=1S/C16H19F8N3O2S/c1-12(2,10-7-25-9-26-8-10)14(19,11(28)27(3)4)30(29)6-5-13(17,18)15(20,21)16(22,23)24/h7-9H,5-6H2,1-4H3
BGTOSIOKNTYOOQ-UHFFFAOYSA-N
CN(C)C(=O)C(F)([S](=O)CCC(F)(F)C(F)(F)C(F)(F)F)C(C)(C)C1=CN=CN=C1
C16H19F8N3O2S
null
null
2-fluoro-2-(3,3,4,4,5,5,5-heptafluoropentanesulfinyl)-N,N,3-trimethyl-3-(pyrimidin-5-yl)butanamide
null
null
null
InChI=1S/C24H24F5N7O4/c1-5-16-20(38-4)17(6-2)35(31-16)13-10-14(21(25)26)22(30-11-13)39-12-15-18(36-23(37)34(3)32-33-36)8-7-9-19(15)40-24(27,28)29/h7-11,21H,5-6,12H2,1-4H3
BGTSDABXNNHQQX-UHFFFAOYSA-N
CCC1=NN(C(CC)=C1OC)C1=CN=C(OCC2=C(C=CC=C2OC(F)(F)F)N2N=NN(C)C2=O)C(=C1)C(F)F
C24H24F5N7O4
null
null
1-[2-({[5-(3,5-diethyl-4-methoxy-1H-pyrazol-1-yl)-3-(difluoromethyl)pyridin-2-yl]oxy}methyl)-3-(trifluoromethoxy)phenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C20H20O2Si/c1-16-15-20(19-13-8-14-21-19)22-23(16,17-9-4-2-5-10-17)18-11-6-3-7-12-18/h2-14,16,20H,15H2,1H3/t16-,20+/m1/s1
BGTSZENAKDMJET-PBUWTLLYSA-N
C[C@@H]1C[C@H](O[Si]1(C1=CC=CC=C1)C1=CC=CC=C1)C1=CC=CO1
C20H20O2Si
null
null
(3R,5S)-5-(furan-2-yl)-3-methyl-2,2-diphenyl-1,2-oxasilolane
null
null
null
InChI=1S/C22H23N3O4/c1-15(2)29-21-19(28-3)9-10-20(24-21)25(14-16-6-5-11-23-13-16)18-8-4-7-17(12-18)22(26)27/h4-13,15H,14H2,1-3H3,(H,26,27)
BGUDMIDTEMWLLK-UHFFFAOYSA-N
COC1=CC=C(N=C1OC(C)C)N(CC1=CN=CC=C1)C1=CC(=CC=C1)C(O)=O
C22H23N3O4
CC(C)OC1=C(C=CC(=N1)N(CC2=CN=CC=C2)C3=CC=CC(=C3)C(=O)O)OC
3-[(5-methoxy-6-propan-2-yloxypyridin-2-yl)-(pyridin-3-ylmethyl)amino]benzoic acid
3-{[5-methoxy-6-(propan-2-yloxy)pyridin-2-yl][(pyridin-3-yl)methyl]amino}benzoic acid
{"intermediateNodes":["CHEMONTID:0002452","CHEMONTID:0002454"],"alternativeParents":["CHEMONTID:0002948","CHEMONTID:0002565","CHEMONTID:0000321","CHEMONTID:0000284","CHEMONTID:0000283","CHEMONTID:0000128","CHEMONTID:0003886","CHEMONTID:0004144","CHEMONTID:0001205","CHEMONTID:0004139","CHEMONTID:0003940","CHEMONTID:0004...
{"jp":1,"wo":1,"ep":2,"us":1}
null
InChI=1S/C24H33F6N3O3S/c1-15(2)22(7-6-19(12-22)32-20-5-4-8-33(14-20)37(3,35)36)21(34)31-13-16-9-17(23(25,26)27)11-18(10-16)24(28,29)30/h9-11,15,19-20,32H,4-8,12-14H2,1-3H3,(H,31,34)/t19-,20?,22+/m1/s1
BGUDXJVLHOPGDV-PLRKHSHDSA-N
CC(C)[C@@]1(CC[C@H](C1)NC1CCCN(C1)[S](C)(=O)=O)C(=O)NCC1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F
C24H33F6N3O3S
CC(C)C1(CCC(C1)NC1CCCN(C1)S(C)(=O)=O)C(=O)NCC1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F
(1S,3R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-[(1-methylsulfonylpiperidin-3-yl)amino]-1-propan-2-ylcyclopentane-1-carboxamide
(1S,3R)-N-{[3,5-bis(trifluoromethyl)phenyl]methyl}-3-[(1-methanesulfonylpiperidin-3-yl)amino]-1-(propan-2-yl)cyclopentane-1-carboxamide
{"alternativeParents":["CHEMONTID:0004551","CHEMONTID:0002357","CHEMONTID:0001585","CHEMONTID:0004439","CHEMONTID:0000331","CHEMONTID:0001157","CHEMONTID:0001663","CHEMONTID:0002228","CHEMONTID:0004139","CHEMONTID:0001517","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0001831","CHEMONTID:0001027"],"directParent":"...
{"us":1}
null
InChI=1S/C19H15I2N3O2/c20-13-9-14-17(15(21)10-13)23-18(16-7-4-8-22-16)24(19(14)25)26-11-12-5-2-1-3-6-12/h1-10,18,22-23H,11H2
BGUKRDFBOXGCPT-UHFFFAOYSA-N
IC1=CC(I)=C2NC(N(OCC3=CC=CC=C3)C(=O)C2=C1)C1=CC=CN1
C19H15I2N3O2
IC1=CC(I)=C2NC(N(OCC3=CC=CC=C3)C(=O)C2=C1)C1=CC=CN1
null
3-(benzyloxy)-6,8-diiodo-2-(1H-pyrrol-2-yl)-1,2,3,4-tetrahydroquinazolin-4-one
null
null
null
InChI=1S/C21H15ClF2N4O3/c1-3-12-5-4-6-17(28-21(29)27(2)25-26-28)14(12)11-30-18-8-7-13(9-15(18)22)19-10-16(23)20(24)31-19/h3-10H,1,11H2,2H3
BGUNGAWYSPQJRL-UHFFFAOYSA-N
CN1N=NN(C1=O)C1=C(COC2=C(Cl)C=C(C=C2)C2=CC(F)=C(F)O2)C(C=C)=CC=C1
C21H15ClF2N4O3
null
null
1-(2-{[2-chloro-4-(4,5-difluorofuran-2-yl)phenoxy]methyl}-3-ethenylphenyl)-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C22H22O11/c1-29-10-5-12(19(23)24)17(15(7-10)31-3)14(20(25)26)9-22(28)18-13(21(27)33-22)6-11(30-2)8-16(18)32-4/h5-8,14,28H,9H2,1-4H3,(H,23,24)(H,25,26)
BGUSPKBDSVSIKO-UHFFFAOYSA-N
COC1=CC(OC)=C2C(=C1)C(=O)OC2(O)CC(C(O)=O)C1=C(C=C(OC)C=C1OC)C(O)=O
C22H22O11
null
null
2-[1-carboxy-2-(1-hydroxy-5,7-dimethoxy-3-oxo-1,3-dihydro-2-benzofuran-1-yl)ethyl]-3,5-dimethoxybenzoic acid
null
null
null
InChI=1S/C18H16Cl2N8O3/c1-10-5-4-6-13(27-18(29)26(2)24-25-27)11(10)9-31-14-8-21-15(7-12(14)19)28-22-16(20)17(23-28)30-3/h4-8H,9H2,1-3H3
BGUUGAZJRKZHOV-UHFFFAOYSA-N
COC1=NN(N=C1Cl)C1=NC=C(OCC2=C(C=CC=C2C)N2N=NN(C)C2=O)C(Cl)=C1
C18H16Cl2N8O3
null
null
1-[2-({[4-chloro-6-(4-chloro-5-methoxy-2H-1,2,3-triazol-2-yl)pyridin-3-yl]oxy}methyl)-3-methylphenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C20H16F4N6O2S/c1-28-20(31)30(27-26-28)15-5-3-4-13(21)12(15)10-32-17-7-6-11(8-14(17)22)29-16(18(23)24)9-25-19(29)33-2/h3-9,18H,10H2,1-2H3
BGUVYWOUNBLHDX-UHFFFAOYSA-N
CSC1=NC=C(C(F)F)N1C1=CC(F)=C(OCC2=C(C=CC=C2F)N2N=NN(C)C2=O)C=C1
C20H16F4N6O2S
null
null
1-[2-({4-[5-(difluoromethyl)-2-(methylsulfanyl)-1H-imidazol-1-yl]-2-fluorophenoxy}methyl)-3-fluorophenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C30H31N3O2/c1-3-4-22-33(26-10-6-5-7-11-26)27-20-18-24(19-21-27)31-23-14-16-25(17-15-23)32-29-13-9-8-12-28(29)30(34)35-2/h5-21,31-32H,3-4,22H2,1-2H3
BGUWVJBQZCXIHD-UHFFFAOYSA-N
CCCCN(C1=CC=CC=C1)C2=CC=C(C=C2)NC3=CC=C(C=C3)NC4=CC=CC=C4C(=O)OC
C30H31N3O2
CCCCN(C1=CC=CC=C1)C2=CC=C(C=C2)NC3=CC=C(C=C3)NC4=CC=CC=C4C(=O)OC
methyl 2-[4-[4-(N-butylanilino)anilino]anilino]benzoate
methyl 2-{[4-({4-[butyl(phenyl)amino]phenyl}amino)phenyl]amino}benzoate
null
null
null
InChI=1S/C17H12BrF7N4O4S2/c1-3-28-5-7(9-13(35(32,33)4-2)29-6-8(18)34-14(29)26-9)12(31)27-11(28)10(30)15(19,20)16(21,22)17(23,24)25/h5-6H,3-4H2,1-2H3
BGUZXGOIILFRNG-UHFFFAOYSA-N
CCN1C=C(C2=C(N3C=C(Br)SC3=N2)[S](=O)(=O)CC)C(=O)N=C1C(=O)C(F)(F)C(F)(F)C(F)(F)F
C17H12BrF7N4O4S2
null
null
5-[2-bromo-5-(ethanesulfonyl)imidazo[2,1-b][1,3]thiazol-6-yl]-1-ethyl-2-(2,2,3,3,4,4,4-heptafluorobutanoyl)-1,4-dihydropyrimidin-4-one
null
null
null
InChI=1S/C18H26F6O2Si/c1-4-5-6-8-11-14(2)25-27(3,15-12-9-7-10-13-15)26-16(17(19,20)21)18(22,23)24/h7,9-10,12-14,16H,4-6,8,11H2,1-3H3
BGVAKOXOMOXHSC-UHFFFAOYSA-N
CCCCCCC(C)O[Si](C)(OC(C(F)(F)F)C(F)(F)F)C1=CC=CC=C1
C18H26F6O2Si
null
null
[(1,1,1,3,3,3-hexafluoropropan-2-yl)oxy](methyl)(octan-2-yloxy)(phenyl)silane
null
null
null
InChI=1S/C14H11Cl2NO/c15-12(10-6-2-1-3-7-10)13(16)14(18)11-8-4-5-9-17-11/h1-9,12-13H/t12-,13-/m1/s1
BGVDLZAYFXWBIQ-CHWSQXEVSA-N
Cl[C@H]([C@H](Cl)C1=CC=CC=C1)C(=O)C1=CC=CC=N1
C14H11Cl2NO
null
null
(2S,3R)-2,3-dichloro-3-phenyl-1-(pyridin-2-yl)propan-1-one
null
null
null
InChI=1S/C26H24P2.C6H4NO2S.Ni/c1-5-13-23(14-6-1)27(24-15-7-2-8-16-24)21-22-28(25-17-9-3-10-18-25)26-19-11-4-12-20-26;8-6(9)4-2-1-3-7-5(4)10;/h1-20H,21-22H2;1-3H,(H,8,9);/q;-1;+2/p-1
BGVFMPAZVLPTKJ-UHFFFAOYSA-M
O=C1[O-][Ni++]2([S]=C3[N-]C=CC=C13)[P](CC[P]2(C1=CC=CC=C1)C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1 |c:7,20,22,27,29,34,36,41,43,t:4,9,18,25,32,39,(4.42,6.77,;5.76,6,;5.76,4.46,;7.09,3.69,;8.42,4.46,;8.42,6,;9.76,6.77,;9.76,8.31,;8.42,9.08,;7.09,8.31,;7.09,6.77,;5.84,2.78,;6.32,1.32,;7.86,1.32,;8.34,2.78,;9.74,2.16,;9.9,.63...
C32H27NNiO2P2S
O=C1[O-][Ni++]2([S]=C3[N-]C=CC=C13)[P](CC[P]2(C1=CC=CC=C1)C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1
null
null
null
null
null
InChI=1S/C24H24N2O4.ClH/c1-16(17-7-11-19(12-8-17)26(28)29)25-23-14-10-18-9-13-21(15-22(18)24(23)27)30-20-5-3-2-4-6-20;/h2-9,11-13,15-16,23-25,27H,10,14H2,1H3;1H
BGVFQVLZVXNYJN-UHFFFAOYSA-N
Cl.CC(NC1CCC2=CC=C(OC3=CC=CC=C3)C=C2C1O)C1=CC=C(C=C1)[N](=O)=O
C24H25ClN2O4
null
null
2-{[1-(4-nitrophenyl)ethyl]amino}-7-phenoxy-1,2,3,4-tetrahydronaphthalen-1-ol hydrochloride
null
null
null
InChI=1S/C56H36N2/c1-3-13-39(14-4-1)57(53-35-33-49-45-19-9-7-17-43(45)47-21-11-23-51(53)55(47)49)41-29-25-37(26-30-41)38-27-31-42(32-28-38)58(40-15-5-2-6-16-40)54-36-34-50-46-20-10-8-18-44(46)48-22-12-24-52(54)56(48)50/h1-36H
BGVGZFOJMMCIET-UHFFFAOYSA-N
C1=CC=C(C=C1)N(C2=CC=C(C=C2)C3=CC=C(C=C3)N(C4=CC=CC=C4)C5=C6C=CC=C7C6=C(C=C5)C8=CC=CC=C87)C9=C1C=CC=C2C1=C(C=C9)C1=CC=CC=C12
C56H36N2
C1=CC=C(C=C1)N(C2=CC=C(C=C2)C3=CC=C(C=C3)N(C4=CC=CC=C4)C5=C6C=CC=C7C6=C(C=C5)C8=CC=CC=C87)C9=C1C=CC=C2C1=C(C=C9)C1=CC=CC=C12
N-[4-[4-(N-fluoranthen-3-ylanilino)phenyl]phenyl]-N-phenylfluoranthen-3-amine
N4,N4'-bis(fluoranthen-3-yl)-N4,N4'-diphenyl-[1,1'-biphenyl]-4,4'-diamine
{"intermediateNodes":["CHEMONTID:0002452"],"alternativeParents":["CHEMONTID:0000041","CHEMONTID:0000023","CHEMONTID:0000284","CHEMONTID:0004150"],"substituents":["Tertiary aromatic amine","Biphenyl","Naphthalene","Aniline or substituted anilines","Benzenoid","Monocyclic benzene moiety","Hydrocarbon derivative","Aromati...
{"wo":1,"ep":1,"us":6}
null
InChI=1S/C18H21N4S.Cl.Ni/c1-3-22(4-2)18(23)21-17(15-10-6-5-7-11-15)20-14-16-12-8-9-13-19-16;;/h5-13H,3-4,14H2,1-2H3;;/q2*-1;+2
BGVPSHLCBYLWPQ-UHFFFAOYSA-N
CCN(CC)C1=[S][Ni++]2([Cl-])[N]3=CC=CC=C3C[N]2=C([N-]1)C1=CC=CC=C1
C18H21ClN4NiS
null
null
null
null
null
null
InChI=1S/C33H64O5Si2/c1-25(18-16-17-19-29(34)37-31(3,4)5)24-26(2)30-28(38-40(14,15)33(9,10)11)21-20-27(36-30)22-23-35-39(12,13)32(6,7)8/h20-21,24-25,27-28,30H,16-19,22-23H2,1-15H3/b26-24+/t25-,27-,28+,30+/m1/s1
BGVQLBBASQVAHR-OXXONMGTSA-N
C[C@H](CCCCC(=O)OC(C)(C)C)/C=C(\C)/[C@H]1[C@H](C=C[C@@H](O1)CCO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C
C33H64O5Si2
CC(CCCCC(=O)OC(C)(C)C)C=C(C)C1C(C=CC(O1)CCO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C
tert-butyl (E,6R)-8-[(2S,3S,6S)-3-[tert-butyl(dimethyl)silyl]oxy-6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3,6-dihydro-2H-pyran-2-yl]-6-methylnon-7-enoate
tert-butyl (6R,7E)-8-[(2S,3S,6S)-3-[(tert-butyldimethylsilyl)oxy]-6-{2-[(tert-butyldimethylsilyl)oxy]ethyl}-3,6-dihydro-2H-pyran-2-yl]-6-methylnon-7-enoate
null
null
null
InChI=1S/C52H62F12N6O16/c1-25(2)19-33-45(75)83-27(5)41(71)65(7)36(24-40(51(59,60)61)52(62,63)64)48(78)86-38(22-30-13-17-32(18-14-30)70(81)82)44(74)68(10)34(20-26(3)4)46(76)84-28(6)42(72)66(8)35(23-39(49(53,54)55)50(56,57)58)47(77)85-37(43(73)67(33)9)21-29-11-15-31(16-12-29)69(79)80/h11-18,25-28,33-40H,19-24H2,1-10H3/t2...
BGVSKORYOMALPU-ZJKKPOQTSA-N
CC(C)C[C@@H]1N(C)C(=O)[C@@H](CC2=CC=C(C=C2)[N](=O)=O)OC(=O)[C@H](CC(C(F)(F)F)C(F)(F)F)N(C)C(=O)[C@@H](C)OC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](CC2=CC=C(C=C2)[N](=O)=O)OC(=O)[C@H](CC(C(F)(F)F)C(F)(F)F)N(C)C(=O)[C@@H](C)OC1=O
C52H62F12N6O16
null
null
(3S,6R,9S,12R,15S,18R,21S,24R)-4,6,10,16,18,22-hexamethyl-9,21-bis(2-methylpropyl)-12,24-bis[(4-nitrophenyl)methyl]-3,15-bis[3,3,3-trifluoro-2-(trifluoromethyl)propyl]-1,7,13,19-tetraoxa-4,10,16,22-tetraazacyclotetracosan-2,5,8,11,14,17,20,23-octone
null
null
null
InChI=1S/C18H13ClF3N5O4S/c1-3-7-26(16(28)13-8-12(9-23-25-13)31-18(20,21)22)15-17(32(29,30)4-2)27-10-11(19)5-6-14(27)24-15/h1,5-6,8-10H,4,7H2,2H3
BGVWOPYDWWCLBX-UHFFFAOYSA-N
CC[S](=O)(=O)C1=C(N=C2C=CC(Cl)=CN12)N(CC#C)C(=O)C1=CC(OC(F)(F)F)=CN=N1
C18H13ClF3N5O4S
null
null
N-[6-chloro-3-(ethanesulfonyl)imidazo[1,2-a]pyridin-2-yl]-N-(prop-2-yn-1-yl)-5-(trifluoromethoxy)pyridazine-3-carboxamide
null
null
null
InChI=1S/C58H48N4/c1-57(2)33-34-58(3,4)50-36-48(40-27-31-44(32-28-40)54-38-52(42-19-11-6-12-20-42)60-56(62-54)46-23-15-8-16-24-46)47(35-49(50)57)39-25-29-43(30-26-39)53-37-51(41-17-9-5-10-18-41)59-55(61-53)45-21-13-7-14-22-45/h5-32,35-38H,33-34H2,1-4H3
BGWDQCQKRGDACQ-UHFFFAOYSA-N
CC1(C)CCC(C)(C)C2=CC(C3=CC=C(C=C3)C3=NC(=NC(=C3)C3=CC=CC=C3)C3=CC=CC=C3)=C(C=C12)C1=CC=C(C=C1)C1=NC(=NC(=C1)C1=CC=CC=C1)C1=CC=CC=C1
C58H48N4
null
null
4-(4-{3-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-5,5,8,8-tetramethyl-5,6,7,8-tetrahydronaphthalen-2-yl}phenyl)-2,6-diphenylpyrimidine
null
null
null
InChI=1S/C15H29N.ClH/c1-3-5-8-13-10-11-14(7-4-2)16-12-6-9-15(13)16;/h13-15H,3-12H2,1-2H3;1H/t13-,14-,15+;/m1./s1
BGWDWTIFOKVTKK-QRWISWEOSA-N
Cl.[H][C@@]12CCCN1[C@H](CCC)CC[C@H]2CCCC
C15H30ClN
null
null
(5R,8R,8aS)-8-butyl-5-propyl-octahydroindolizine hydrochloride
null
null
null
InChI=1S/C18H14BrNO3S/c1-12-17(13-3-5-14(19)6-4-13)11-18(21)20(12)15-7-9-16(10-8-15)24(2,22)23/h3-11H,1H2,2H3
BGWIPRVWPGFQAE-UHFFFAOYSA-N
C[S](=O)(=O)C1=CC=C(C=C1)N1C(=O)C=C(C1=C)C1=CC=C(Br)C=C1
C18H14BrNO3S
C=C1C(c2ccc(Br)cc2)=CC(=O)N1c1ccc(S(C)(=O)=O)cc1
4-(4-bromophenyl)-5-methylidene-1-(4-methylsulfonylphenyl)pyrrol-2-one
4-(4-bromophenyl)-1-(4-methanesulfonylphenyl)-5-methylidene-2,5-dihydro-1H-pyrrol-2-one
null
null
null
InChI=1S/C42H32.2Cl.Zr/c1-25-17-37(33-21-31-15-13-29-9-5-7-11-35(29)39(31)23-33)41(19-27(25)3)42-20-28(4)26(2)18-38(42)34-22-32-16-14-30-10-6-8-12-36(30)40(32)24-34;;;/h5-24H,1-4H3;;;/q-2;2*-1;+4
BGWJKJLFHRJVRT-UHFFFAOYSA-N
[Cl-][Zr+4]123456789([Cl-])[C]%10(=[CH]1[C]21=CC=C2C=CC=CC2=[C]31[CH-]4%10)C1=CC(C)=C(C)C=C1C1=CC(C)=C(C)C=C1[C]51=[CH]6[C]72=CC=C3C=CC=CC3=[C]82[CH-]91 |c:11,13,29,38,50,52,t:9,23,26,32,35,48,(14.51,10.05,;13.26,9.33,;14.51,8.61,;10.42,12.88,;13.31,11.52,;15.99,13.23,;17.34,13.97,;17.38,15.5,;16.06,16.29,;16.1,17.83,;...
C42H32Cl2Zr
[Cl-][Zr+4]123456789([Cl-])[C]%10(=[CH]1[C]21=CC=C2C=CC=CC2=[C]31[CH-]4%10)C1=CC(C)=C(C)C=C1C1=CC(C)=C(C)C=C1[C]51=[CH]6[C]72=CC=C3C=CC=CC3=[C]82[CH-]91
null
null
null
null
null
InChI=1S/C16H10BrClO2/c17-9-10-4-5-15-13(6-10)14(19)8-16(20-15)11-2-1-3-12(18)7-11/h1-8H,9H2
BGWLQMYGTGEKFT-UHFFFAOYSA-N
ClC1=CC=CC(=C1)C1=CC(=O)C2=CC(CBr)=CC=C2O1
C16H10BrClO2
null
null
6-(bromomethyl)-2-(3-chlorophenyl)-4H-chromen-4-one
null
null
null
InChI=1S/C13H10BNO2S/c1-8-5-11-12(6-9(8)2)17-14(16-11)13-4-3-10(7-15)18-13/h3-6H,1-2H3
BGWQNGYTBXMEKY-UHFFFAOYSA-N
CC1=C(C)C=C2OB(OC2=C1)C1=CC=C(S1)C#N
C13H10BNO2S
null
null
5-(5,6-dimethyl-2H-1,3,2-benzodioxaborol-2-yl)thiophene-2-carbonitrile
null
null
null
InChI=1S/C4H8INO5S.K/c1-2-4(5,6(7)8)3-12(9,10)11;/h2-3H2,1H3,(H,9,10,11);
BGWRQVRUYFMKRN-UHFFFAOYSA-N
[K].CCC(I)(C[S](O)(=O)=O)[N](=O)=O
C4H8IKNO5S
null
null
2-iodo-2-nitrobutane-1-sulfonic acid potassium
null
null
null
InChI=1S/C34H36F3N3O5/c35-34(36,37)45-28-16-12-26(13-17-28)39-33(44)40(27-14-9-23(10-15-27)22-5-2-1-3-6-22)30-8-4-7-24-21-25(11-18-29(24)30)32(43)38-20-19-31(41)42/h9-18,21-22,30H,1-8,19-20H2,(H,38,43)(H,39,44)(H,41,42)
BGWUNMJDQFEWMN-UHFFFAOYSA-N
OC(=O)CCNC(=O)C1=CC=C2C(CCCC2=C1)N(C(=O)NC1=CC=C(OC(F)(F)F)C=C1)C1=CC=C(C=C1)C1CCCCC1
C34H36F3N3O5
null
null
3-({5-[1-(4-cyclohexylphenyl){[4-(trifluoromethoxy)phenyl]carbamoyl}amino]-5,6,7,8-tetrahydronaphthalen-2-yl}formamido)propanoic acid
null
null
null
InChI=1S/C12H20N4O6/c1-6(2)21-10-14-16(12(20)22-7(3)4)11(19)15(10)8(5-17)9(13)18/h6-8,17H,5H2,1-4H3,(H2,13,18)/t8-/m0/s1
BGWVIXPBFXVEIB-QMMMGPOBSA-N
CC(C)OC(=O)N1N=C(OC(C)C)N([C@@H](CO)C(N)=O)C1=O
C12H20N4O6
null
null
propan-2-yl 4-[(1S)-1-carbamoyl-2-hydroxyethyl]-5-oxo-3-(propan-2-yloxy)-4,5-dihydro-1H-1,2,4-triazole-1-carboxylate
null
null
null
InChI=1S/C22H21BrF3IN2O3S/c1-5-29-19(30)16(17(18(27)28-29)32-20(31)21(2,3)4)15-13-8-7-12(23)10-11(13)6-9-14(15)33-22(24,25)26/h7-8,10H,5-6,9H2,1-4H3
BGWVQTSWUMIHPI-UHFFFAOYSA-N
CCN1N=C(I)C(OC(=O)C(C)(C)C)=C(C1=O)C1=C(CCC2=CC(Br)=CC=C12)SC(F)(F)F
C22H21BrF3IN2O3S
null
null
5-{6-bromo-2-[(trifluoromethyl)sulfanyl]-3,4-dihydronaphthalen-1-yl}-1-ethyl-3-iodo-6-oxo-1,6-dihydropyridazin-4-yl 2,2-dimethylpropanoate
null
null
null
InChI=1S/C20H19F3N2O5S2/c1-5-25-19(26)16(17(18(24-25)29-3)30-32(4,27)28)15-13-8-6-7-11(2)12(13)9-10-14(15)31-20(21,22)23/h6-10H,5H2,1-4H3
BGWWKHHXJUUQJY-UHFFFAOYSA-N
CCN1N=C(OC)C(O[S](C)(=O)=O)=C(C1=O)C1=C(SC(F)(F)F)C=CC2=C1C=CC=C2C
C20H19F3N2O5S2
null
null
1-ethyl-3-methoxy-5-{5-methyl-2-[(trifluoromethyl)sulfanyl]naphthalen-1-yl}-6-oxo-1,6-dihydropyridazin-4-yl methanesulfonate
null
null
null
InChI=1S/C18H30OS2/c1-2-3-4-5-13-21-14-11-17(10-12-20)15-16-6-8-18(19)9-7-16/h6-9,17,19-20H,2-5,10-15H2,1H3/t17-/m0/s1
BGWYCEWKEZHVJX-KRWDZBQOSA-N
CCCCCCSCC[C@H](CCS)CC1=CC=C(O)C=C1
C18H30OS2
null
null
4-[(2S)-2-[2-(hexylsulfanyl)ethyl]-4-sulfanylbutyl]phenol
null
null
null
InChI=1S/C25H27F4NS2/c1-2-22(17-8-4-3-5-9-17)32-24(30-21-13-12-18(26)16-20(21)27)14-15-31-23-11-7-6-10-19(23)25(28)29/h6-7,10-17,22,25H,2-5,8-9H2,1H3/b15-14+,30-24?
BGXAQJJRYHAPCB-PKAVYCSXSA-N
CCC(SC(\C=C\SC1=C(C=CC=C1)C(F)F)=NC1=C(F)C=C(F)C=C1)C1CCCCC1
C25H27F4NS2
null
null
(2E)-1-[(1-cyclohexylpropyl)sulfanyl]-3-{[2-(difluoromethyl)phenyl]sulfanyl}-N-(2,4-difluorophenyl)prop-2-en-1-imine
null
null
null
InChI=1S/C14H17NO6S/c1-3-20-13-9-12(21-10(2)16)14(17)15(13)22(18,19)11-7-5-4-6-8-11/h4-8,12-13H,3,9H2,1-2H3/t12-,13-/m1/s1
BGXBBWNTWUBMSI-CHWSQXEVSA-N
CCO[C@@H]1C[C@H](C(=O)N1S(=O)(=O)C2=CC=CC=C2)OC(=O)C
C14H17NO6S
CCOC1CC(C(=O)N1S(=O)(=O)C2=CC=CC=C2)OC(=O)C
[(3R,5R)-1-(benzenesulfonyl)-5-ethoxy-2-oxopyrrolidin-3-yl] acetate
(3R,5R)-1-(benzenesulfonyl)-5-ethoxy-2-oxopyrrolidin-3-yl acetate
{"alternativeParents":["CHEMONTID:0004233","CHEMONTID:0003031","CHEMONTID:0001157","CHEMONTID:0000270","CHEMONTID:0000160","CHEMONTID:0001238","CHEMONTID:0001137","CHEMONTID:0004139","CHEMONTID:0004557","CHEMONTID:0000278","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0001831"],"directParent":"CHEMONTID:0000031","...
null
null
InChI=1S/C17H20Si/c1-14-9-11-16(12-10-14)13-15(2)18(3)17-7-5-4-6-8-17/h4-13,18H,1-3H3/b15-13+
BGXGIGZZRMSHQW-FYWRMAATSA-N
C[SiH](\C(C)=C\C1=CC=C(C)C=C1)C1=CC=CC=C1
C17H20Si
null
null
methyl[(1E)-1-(4-methylphenyl)prop-1-en-2-yl]phenylsilane
null
null
null
InChI=1S/C21H36F2O4/c1-3-4-13-21(22,23)14-9-11-17-16(18(24)15-19(17)25)10-7-5-6-8-12-20(26)27-2/h16-17,19,25H,3-15H2,1-2H3/t16-,17-,19-/m1/s1
BGXGOOVYXZNKOO-ZHALLVOQSA-N
CCCCC(F)(F)CCC[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)OC
C21H36F2O4
CCCCC(F)(F)CCCC1C(O)CC(=O)C1CCCCCCC(=O)OC
null
methyl 7-[(1R,2R,3R)-2-(4,4-difluorooctyl)-3-hydroxy-5-oxocyclopentyl]heptanoate
null
null
null
InChI=1S/C42H61FN6O5SSi/c1-28-13-12-14-47(24-28)25-34-21-35-30(3)17-36(37(43)38(35)48(34)27-53-15-16-56(9,10)11)31-18-32(42(22-29(2)23-42)39-45-44-26-46(39)7)20-33(19-31)49(55(8,51)52)40(50)54-41(4,5)6/h17-21,26,28-29H,12-16,22-25,27H2,1-11H3/t28-,29-,42+/m0/s1
BGXIAWBBHBFYSC-MCPNOBIPSA-N
C[C@H]1C[C@](C1)(C1=NN=CN1C)C1=CC(=CC(=C1)N(C(=O)OC(C)(C)C)[S](C)(=O)=O)C1=CC(C)=C2C=C(CN3CCC[C@H](C)C3)N(COCC[Si](C)(C)C)C2=C1F
C42H61FN6O5SSi
CC1CC(C1)(C1=NN=CN1C)C1=CC(=CC(=C1)N(C(=O)OC(C)(C)C)S(C)(=O)=O)C1=CC(C)=C2C=C(CN3CCCC(C)C3)N(COCC[Si](C)(C)C)C2=C1F
null
tert-butyl N-[3-(7-fluoro-4-methyl-2-{[(3S)-3-methylpiperidin-1-yl]methyl}-1-{[2-(trimethylsilyl)ethoxy]methyl}-1H-indol-6-yl)-5-[(1r,3s)-3-methyl-1-(4-methyl-4H-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-N-methanesulfonylcarbamate
null
null
null
InChI=1S/C21H28N4O4/c1-13-16(3-2-8-22-13)15-6-9-24(10-7-15)21(28)19-17(20(27)23-29)11-18(26)25(19)12-14-4-5-14/h2-3,8,14-15,17,19,29H,4-7,9-12H2,1H3,(H,23,27)/t17-,19-/m0/s1
BGXIJKMPILENSL-HKUYNNGSSA-N
CC1=C(C=CC=N1)C1CCN(CC1)C(=O)[C@@H]1[C@H](CC(=O)N1CC1CC1)C(=O)NO
C21H28N4O4
null
null
(2S,3S)-1-(cyclopropylmethyl)-N-hydroxy-2-[4-(2-methylpyridin-3-yl)piperidine-1-carbonyl]-5-oxopyrrolidine-3-carboxamide
null
null
null
InChI=1S/C19H22N4O3S2/c1-11-7-9-27-15(11)16-20-18(28-21-16)23-14(26-17(24)12-5-6-12)10-13-4-2-3-8-22(13)19(23)25/h7,9,12-14H,2-6,8,10H2,1H3
BGXLGWJOMBFSIO-UHFFFAOYSA-N
CC1=C(SC=C1)C1=NSC(=N1)N1C(CC2CCCCN2C1=O)OC(=O)C1CC1
C19H22N4O3S2
null
null
2-[3-(3-methylthiophen-2-yl)-1,2,4-thiadiazol-5-yl]-1-oxo-octahydro-1H-pyrido[1,2-c]pyrimidin-3-yl cyclopropanecarboxylate
null
null
null
InChI=1S/C33H33F6N3O2/c1-20-17-27(20)30(43)41-26-13-3-21(4-14-26)18-42-16-15-28(29(19-42)44-2)31(40,22-5-9-24(10-6-22)32(34,35)36)23-7-11-25(12-8-23)33(37,38)39/h3-14,20,27H,15-19,40H2,1-2H3,(H,41,43)
BGXMFFQIFROGDG-UHFFFAOYSA-N
COC1=C(CCN(CC2=CC=C(NC(=O)C3CC3C)C=C2)C1)C(N)(C1=CC=C(C=C1)C(F)(F)F)C1=CC=C(C=C1)C(F)(F)F
C33H33F6N3O2
null
null
N-{4-[(4-{aminobis[4-(trifluoromethyl)phenyl]methyl}-5-methoxy-1,2,3,6-tetrahydropyridin-1-yl)methyl]phenyl}-2-methylcyclopropane-1-carboxamide
null
null
null
InChI=1S/C15H22O9S/c1-6-8(25(19,20)21)10-13(4-23-15(6,18)11(13)17)12(2)3-7(16)9(24-10)14(12)5-22-14/h6-11,16-18H,3-5H2,1-2H3,(H,19,20,21)/t6-,7+,8-,9+,10+,11?,12+,13+,14-,15+/m0/s1
BGXMVFAWWHFYNG-RWFOYZAGSA-N
[H][C@@]12O[C@]3([H])[C@H]([C@H](C)[C@@]4(O)OC[C@@]3(C4O)[C@@](C)(C[C@H]1O)[C@]21CO1)[S](O)(=O)=O
C15H22O9S
[H]C12OC3([H])C(C(C)C4(O)OCC3(C4O)C(C)(CC1O)C21CO1)S(O)(=O)=O
null
(1'R,2S,2'R,4'R,5'R,7'S,8'S,9'R,10'R)-4',10',13'-trihydroxy-2',9'-dimethyl-6',11'-dioxaspiro[oxirane-2,14'-tetracyclo[8.2.1.1²,⁵.0¹,⁷]tetradecane]-8'-sulfonic acid
null
null
null
InChI=1S/C10H8F3NO2/c1-6(15)7-2-3-9(8(4-7)5-14)16-10(11,12)13/h2-4,6,15H,1H3
BGXOZGHPQOLPGU-UHFFFAOYSA-N
CC(O)C1=CC(C#N)=C(OC(F)(F)F)C=C1
C10H8F3NO2
CC(C1=CC(=C(C=C1)OC(F)(F)F)C#N)O
5-(1-hydroxyethyl)-2-(trifluoromethoxy)benzonitrile
5-(1-hydroxyethyl)-2-(trifluoromethoxy)benzonitrile
{"alternativeparents":["CHEMONTID:0004742","CHEMONTID:0001530","CHEMONTID:0004160","CHEMONTID:0001661","CHEMONTID:0000362","CHEMONTID:0001517","CHEMONTID:0004150","CHEMONTID:0003073","CHEMONTID:0001027"],"class":"CHEMONTID:0002341","directparent":"CHEMONTID:0002341","intermediatenodes":[],"kingdom":"CHEMONTID:0000000",...
{"de":1,"ep":1,"us":2,"wo":1}
null
InChI=1S/C17H9Cl3FN3O/c1-24-17(25-14-5-2-9(8-22)6-12(14)19)15(16(20)23-24)11-4-3-10(18)7-13(11)21/h2-7H,1H3
BGYCRTRLPFXSCY-UHFFFAOYSA-N
CN1N=C(Cl)C(=C1OC1=C(Cl)C=C(C=C1)C#N)C1=C(F)C=C(Cl)C=C1
C17H9Cl3FN3O
null
null
3-chloro-4-{[3-chloro-4-(4-chloro-2-fluorophenyl)-1-methyl-1H-pyrazol-5-yl]oxy}benzonitrile
null
null
null
InChI=1S/C31H22F5N3O3/c32-23-13-9-21(10-14-23)30-17-26-25(7-4-8-27(26)33)28(30)37-38(19-41-30)29(40)39(42-18-20-5-2-1-3-6-20)24-15-11-22(12-16-24)31(34,35)36/h1-16H,17-19H2
BGYGODIIBBXVFJ-UHFFFAOYSA-N
FC1=CC=C(C=C1)C12CC3=C(F)C=CC=C3C1=NN(CO2)C(=O)N(OCC1=CC=CC=C1)C1=CC=C(C=C1)C(F)(F)F
C31H22F5N3O3
FC1=CC=C(C=C1)C12CC3=C(F)C=CC=C3C1=NN(CO2)C(=O)N(OCC1=CC=CC=C1)C1=CC=C(C=C1)C(F)(F)F
null
N-(benzyloxy)-6-fluoro-4a-(4-fluorophenyl)-N-[4-(trifluoromethyl)phenyl]-2H,3H,4aH,5H-indeno[1,2-e][1,3,4]oxadiazine-2-carboxamide
null
null
null
InChI=1S/C22H21ClN2O2S/c1-16-9-11-19(12-10-16)28(26,27)24-22-18(6-4-7-20(22)23)15-25-14-13-17-5-2-3-8-21(17)25/h2-12,24H,13-15H2,1H3
BGYHWLACXZAYBO-UHFFFAOYSA-N
CC1=CC=C(C=C1)[S](=O)(=O)NC1=C(CN2CCC3=CC=CC=C23)C=CC=C1Cl
C22H21ClN2O2S
null
null
N-{2-chloro-6-[(2,3-dihydro-1H-indol-1-yl)methyl]phenyl}-4-methylbenzene-1-sulfonamide
null
null
null
InChI=1S/C22H16BrF3N8O3S/c1-3-38(36,37)20-17(30-21-28-7-13(8-34(20)21)33-10-16(23)29-11-33)14-9-32(2)18(31-19(14)35)15-6-12(4-5-27-15)22(24,25)26/h4-11H,3H2,1-2H3
BGYIMKPNEFNCAE-UHFFFAOYSA-N
CC[S](=O)(=O)C1=C(N=C2N=CC(=CN12)N1C=NC(Br)=C1)C1=CN(C)C(=NC1=O)C1=CC(=CC=N1)C(F)(F)F
C22H16BrF3N8O3S
null
null
5-[6-(4-bromo-1H-imidazol-1-yl)-3-(ethanesulfonyl)imidazo[1,2-a]pyrimidin-2-yl]-1-methyl-2-[4-(trifluoromethyl)pyridin-2-yl]-1,4-dihydropyrimidin-4-one
null
null
null
InChI=1S/C24H16ClNO3S/c25-24-19(15-18-11-7-8-14-21(18)26-24)16-22(23(27)17-9-3-1-4-10-17)30(28,29)20-12-5-2-6-13-20/h1-16H
BGYJUJHGLDTGLL-UHFFFAOYSA-N
ClC1=NC2=C(C=CC=C2)C=C1C=C(C(=O)C1=CC=CC=C1)[S](=O)(=O)C1=CC=CC=C1
C24H16ClNO3S
null
null
2-(benzenesulfonyl)-3-(2-chloroquinolin-3-yl)-1-phenylprop-2-en-1-one
null
null
null
InChI=1S/C20H25BrN4O2/c1-19(2,3)27-18(26)24-8-6-20(7-9-24)12-25(13-20)17-11-22-23-16-5-4-14(21)10-15(16)17/h4-5,10-11H,6-9,12-13H2,1-3H3
BGYMTQZCHBQVPD-UHFFFAOYSA-N
CC(C)(C)OC(=O)N1CCC2(CC1)CN(C2)C3=CN=NC4=C3C=C(C=C4)Br
C20H25BrN4O2
CC(C)(C)OC(=O)N1CCC2(CC1)CN(C2)C3=CN=NC4=C3C=C(C=C4)Br
tert-butyl 2-(6-bromocinnolin-4-yl)-2,7-diazaspiro[3.5]nonane-7-carboxylate
tert-butyl 2-(6-bromocinnolin-4-yl)-2,7-diazaspiro[3.5]nonane-7-carboxylate
null
null
null
InChI=1S/C11H12N4O/c1-6-4-9(16-15-6)8-5-13-11(12)14-10(8)7-2-3-7/h4-5,7H,2-3H2,1H3,(H2,12,13,14)
BGYNIGPNHUCNHH-UHFFFAOYSA-N
CC1=NOC(=C1)C1=CN=C(N)N=C1C1CC1
C11H12N4O
CC1=NOC(=C1)C1=CN=C(N)N=C1C1CC1
null
4-cyclopropyl-5-(3-methyl-1,2-oxazol-5-yl)pyrimidin-2-amine
null
null
null