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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/C22H28N6O13/c1-37-12-13(39-19(15(12)41-21(24)35)28-5-3-10(30)27-22(28)36)14(16(23)32)40-20-11(31)8(29)6-9(38-20)18(34)26-7-2-4-25-17(7)33/h3,5-8,11-15,19-20,29,31H,2,4H2,1H3,(H2,23,32)(H2,24,35)(H,25,33)(H,26,34)(H,27,30,36)/t7-,8-,11-,12+,13-,14+,15+,19+,20+/m0/s1
BBOONQGSCSFPRN-LYUNZMIZSA-N
[H][C@@]1(O[C@H]([C@H](OC(N)=O)[C@@H]1OC)N1C=CC(=O)NC1=O)[C@@H](O[C@H]1OC(=C[C@H](O)[C@@H]1O)C(=O)N[C@H]1CCNC1=O)C(N)=O
C22H28N6O13
null
null
(2R,3R,4R,5S)-5-[(R)-carbamoyl({[(2S,3S,4S)-3,4-dihydroxy-6-{[(3S)-2-oxopyrrolidin-3-yl]carbamoyl}-3,4-dihydro-2H-pyran-2-yl]oxy})methyl]-2-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)-4-methoxyoxolan-3-yl carbamate
null
null
null
InChI=1S/C64H56N2O2/c1-40-33-54-55(63(4,5)32-31-62(54,2)3)39-57(40)66(45-29-30-60-61(36-45)68-59-24-16-15-23-58(59)67-60)46-34-43-19-11-12-20-47(43)49(35-46)51-37-50-48-21-13-14-22-52(48)64(6,7)53(50)38-56(51)65-44-27-25-42(26-28-44)41-17-9-8-10-18-41/h8-30,33-39,65H,31-32H2,1-7H3
BBOQUGDWBYHWDY-UHFFFAOYSA-N
CC1=CC2=C(C=C1N(C3=CC4=C(C=C3)OC5=CC=CC=C5O4)C6=CC7=CC=CC=C7C(=C6)C8=C(C=C9C(=C8)C1=CC=CC=C1C9(C)C)NC1=CC=C(C=C1)C1=CC=CC=C1)C(CCC2(C)C)(C)C
C64H56N2O2
CC1=CC2=C(C=C1N(C3=CC4=C(C=C3)OC5=CC=CC=C5O4)C6=CC7=CC=CC=C7C(=C6)C8=C(C=C9C(=C8)C1=CC=CC=C1C9(C)C)NC1=CC=C(C=C1)C1=CC=CC=C1)C(CCC2(C)C)(C)C
N-[4-[9,9-dimethyl-2-(4-phenylanilino)fluoren-3-yl]naphthalen-2-yl]-N-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)dibenzo-p-dioxin-2-amine
N-{4-[2-({[1,1'-biphenyl]-4-yl}amino)-9,9-dimethyl-9H-fluoren-3-yl]naphthalen-2-yl}-N-(3,5,5,8,8-pentamethyl-5,6,7,8-tetrahydronaphthalen-2-yl)oxanthren-2-amine
null
null
null
InChI=1S/C20H25F2NOS2/c1-6-19(3,4)14-8-10-15(11-9-14)20(21,22)18-16(25-5)12-23-13-17(18)26(24)7-2/h8-13H,6-7H2,1-5H3
BBOUKADBHNZMCF-UHFFFAOYSA-N
CC[S](=O)C1=CN=CC(SC)=C1C(F)(F)C1=CC=C(C=C1)C(C)(C)CC
C20H25F2NOS2
null
null
4-{difluoro[4-(2-methylbutan-2-yl)phenyl]methyl}-3-(ethanesulfinyl)-5-(methylsulfanyl)pyridine
null
null
null
InChI=1S/C24H29N3O5/c1-6-32-24-26-18(17-8-10-20(29-3)22(14-17)31-5)15-23(27-24)25-12-11-16-7-9-19(28-2)21(13-16)30-4/h7-10,13-15H,6,11-12H2,1-5H3,(H,25,26,27)
BBOUWWHFYOBFNA-UHFFFAOYSA-N
CCOC1=NC(=CC(=N1)NCCC2=CC(=C(C=C2)OC)OC)C3=CC(=C(C=C3)OC)OC
C24H29N3O5
CCOC1=NC(=CC(=N1)NCCC2=CC(=C(C=C2)OC)OC)C3=CC(=C(C=C3)OC)OC
6-(3,4-dimethoxyphenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-ethoxypyrimidin-4-amine
6-(3,4-dimethoxyphenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-ethoxypyrimidin-4-amine
{"intermediateNodes":[],"alternativeParents":["CHEMONTID:0004111","CHEMONTID:0004742","CHEMONTID:0000138","CHEMONTID:0001262","CHEMONTID:0000128","CHEMONTID:0003886","CHEMONTID:0004144","CHEMONTID:0004139","CHEMONTID:0004150","CHEMONTID:0002449"],"substituents":["4-phenylpyrimidine","O-dimethoxybenzene","Dimethoxybenze...
{"no":1,"tw":2,"hn":1,"jp":2,"wo":3,"cn":1,"ep":2,"nz":1,"ca":1,"us":4}
null
InChI=1S/C17H33N3O5S/c1-11(2)9-12(18)16(25)26-8-7-19-13(22)5-6-20-15(24)14(23)17(3,4)10-21/h11-12,14,21,23H,5-10,18H2,1-4H3,(H,19,22)(H,20,24)/t12-,14-/m0/s1
BBOWICBEFVZCOP-JSGCOSHPSA-N
CC(C)C[C@H](N)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO
C17H33N3O5S
null
null
(2R)-N-{2-[(2-{[(2S)-2-amino-4-methylpentanoyl]sulfanyl}ethyl)carbamoyl]ethyl}-2,4-dihydroxy-3,3-dimethylbutanamide
null
null
null
InChI=1S/C53H44N4O/c1-52(2,3)37-23-27-44-41(31-37)42-32-38(53(4,5)6)24-28-45(42)57(44)46-26-22-35(36-21-25-40-39-19-13-14-20-47(39)58-48(40)30-36)29-43(46)51-55-49(33-15-9-7-10-16-33)54-50(56-51)34-17-11-8-12-18-34/h7-32H,1-6H3
BBOYAQXMSJEXHK-UHFFFAOYSA-N
CC(C)(C)C1=CC=C2N(C3=CC=C(C=C3C2=C1)C(C)(C)C)C1=C(C=C(C=C1)C1=CC=C2C(OC3=CC=CC=C23)=C1)C1=NC(=NC(=N1)C1=CC=CC=C1)C1=CC=CC=C1
C53H44N4O
CC(C)(C)C1=CC=C2N(C3=CC=C(C=C3C2=C1)C(C)(C)C)C1=C(C=C(C=C1)C1=CC=C2C(OC3=CC=CC=C23)=C1)C1=NC(=NC(=N1)C1=CC=CC=C1)C1=CC=CC=C1
3,6-ditert-butyl-9-[4-dibenzofuran-3-yl-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazole
3,6-di-tert-butyl-9-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-{8-oxatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaen-5-yl}phenyl]-9H-carbazole
null
null
null
InChI=1S/C36H32N2Se2/c1-35(2)29-19-15-25(37-29)33(23-11-7-5-8-12-23)27-17-18-28(39-27)34(24-13-9-6-10-14-24)26-16-20-30(38-26)36(3,4)32-22-21-31(35)40-32/h5-22,37-38H,1-4H3/b33-27-,34-28-
BBPBDLIBKKYRPP-YSBSNMNTSA-N
CC1(C)C2=CC=C(N2)\C(=C2/[Se]\C(\C=C2)=C(/C2=CC=C(N2)C(C)(C)C2=CC=C1[Se]2)C1=CC=CC=C1)C1=CC=CC=C1
C36H32N2Se2
CC1(C2=CC=C(N2)C(=C3C=CC(=C(C4=CC=C(N4)C(C5=CC=C1[Se]5)(C)C)C6=CC=CC=C6)[Se]3)C7=CC=CC=C7)C
null
(1Z,17Z)-7,7,12,12-tetramethyl-2,17-diphenyl-21,23-diselena-22,24-diazapentacyclo[16.2.1.1³,⁶.1⁸,¹¹.1¹³,¹⁶]tetracosa-1,3,5,8,10,13,15,17,19-nonaene
null
null
null
InChI=1S/Be.ClH.4H2O/h;1H;4*1H2/q+2;;;;;/p-1
BBPCGVHHKDZWER-UHFFFAOYSA-M
[Be+2].O.O.O.O.[Cl-]
BeClH8O4
[Be+2].O.O.O.O.[Cl-]
beryllium;chloride;tetrahydrate
tetrahydroxyberylliumbis(ylium) chloride
{"alternativeParents":["CHEMONTID:0003944","CHEMONTID:0004103","CHEMONTID:0004490"],"directParent":"CHEMONTID:0000568","intermediateNodes":[],"kingdom":"CHEMONTID:0000001","subclass":"CHEMONTID:0000568","substituents":["Alkaline earth metal chloride","Inorganic beryllium salt","Inorganic chloride salt","Inorganic oxide...
null
null
InChI=1S/C16H22O3/c1-3-18-15-11-13(16(17)19-4-2)9-10-14(15)12-7-5-6-8-12/h9-12H,3-8H2,1-2H3
BBPCYQRZBRFXMT-UHFFFAOYSA-N
CCOC(=O)C1=CC(OCC)=C(C=C1)C1CCCC1
C16H22O3
CCOC(=O)C1=CC(OCC)=C(C=C1)C1CCCC1
null
ethyl 4-cyclopentyl-3-ethoxybenzoate
null
null
null
InChI=1S/C22H17Cl2N5O3S2/c1-28-22(30)29(27-26-28)18-6-4-5-12(9-25)14(18)10-32-19-8-16(23)13(7-17(19)24)15-11-34-21(33-3)20(15)31-2/h4-8,11H,10H2,1-3H3
BBPDXVCQLOBJML-UHFFFAOYSA-N
COC1=C(SC)SC=C1C1=CC(Cl)=C(OCC2=C(C=CC=C2C#N)N2N=NN(C)C2=O)C=C1Cl
C22H17Cl2N5O3S2
null
null
2-({2,5-dichloro-4-[4-methoxy-5-(methylsulfanyl)thiophen-3-yl]phenoxy}methyl)-3-(4-methyl-5-oxo-4,5-dihydro-1H-1,2,3,4-tetrazol-1-yl)benzonitrile
null
null
null
InChI=1S/C12H20O2/c1-3-5-7-8-9-10-12(13)14-11-6-4-2/h3-7,10-11H2,1-2H3
BBPFGKNGQYZOKU-UHFFFAOYSA-N
CCCCOC(=O)CC#CCCCC
C12H20O2
CCCCOC(=O)CC#CCCCC
null
butyl oct-3-ynoate
null
null
null
InChI=1S/C27H25F3N6O4/c1-26(16-35-15-24(36(37)38)32-25(35)40-26)17-39-21-7-8-22-18(14-21)2-9-23(31-22)34-12-10-33(11-13-34)20-5-3-19(4-6-20)27(28,29)30/h2-9,14-15H,10-13,16-17H2,1H3/t26-/m1/s1
BBPGSRVUPLSGRS-AREMUKBSSA-N
C[C@]1(COC2=CC3=C(C=C2)N=C(C=C3)N2CCN(CC2)C2=CC=C(C=C2)C(F)(F)F)CN2C=C(N=C2O1)[N](=O)=O
C27H25F3N6O4
CC1(COC2=CC3=C(C=C2)N=C(C=C3)N2CCN(CC2)C2=CC=C(C=C2)C(F)(F)F)CN2C=C(N=C2O1)N(=O)=O
null
6-{[(2R)-2-methyl-6-nitro-2H,3H-imidazo[2,1-b][1,3]oxazol-2-yl]methoxy}-2-{4-[4-(trifluoromethyl)phenyl]piperazin-1-yl}quinoline
null
null
null
InChI=1S/C38H33N3/c1-30-16-18-31(19-17-30)10-8-9-11-32-22-25-38-34(28-32)26-27-40(38)35-23-20-33(21-24-35)29-39-41(36-12-4-2-5-13-36)37-14-6-3-7-15-37/h2-25,28-29H,26-27H2,1H3
BBPHYSIJBXEZNY-UHFFFAOYSA-N
CC1=CC=C(C=CC=CC2=CC=C3N(CCC3=C2)C2=CC=C(C=NN(C3=CC=CC=C3)C3=CC=CC=C3)C=C2)C=C1
C38H33N3
CC1=CC=C(C=CC=CC2=CC=C3N(CCC3=C2)C2=CC=C(C=NN(C3=CC=CC=C3)C3=CC=CC=C3)C=C2)C=C1
null
1-{4-[(2,2-diphenylhydrazin-1-ylidene)methyl]phenyl}-5-[4-(4-methylphenyl)buta-1,3-dien-1-yl]-2,3-dihydro-1H-indole
null
null
null
InChI=1S/C42H26N2/c1-3-15-29-27(13-1)35-25-42(44-39-23-11-7-19-33(39)34-20-8-12-24-40(34)44)30-16-4-2-14-28(30)36(35)26-41(29)43-37-21-9-5-17-31(37)32-18-6-10-22-38(32)43/h1-26H
BBPLGPRWSRVLBU-UHFFFAOYSA-N
C1=CC=C2C(=C1)N(C1=CC=CC=C21)C1=CC2=C(C=C(N3C4=CC=CC=C4C4=CC=CC=C34)C3=CC=CC=C23)C2=CC=CC=C12
C42H26N2
C1=CC=C2C(=C1)C(=CC3=C2C=C(C4=CC=CC=C43)N5C6=CC=CC=C6C7=CC=CC=C75)N8C9=CC=CC=C9C1=CC=CC=C18
9-(12-carbazol-9-ylchrysen-6-yl)carbazole
9-[12-(9H-carbazol-9-yl)chrysen-6-yl]-9H-carbazole
{"intermediateNodes":[],"alternativeParents":["CHEMONTID:0000210","CHEMONTID:0000023","CHEMONTID:0002497","CHEMONTID:0002257","CHEMONTID:0004144","CHEMONTID:0004139","CHEMONTID:0000278","CHEMONTID:0004150"],"substituents":["Chrysene","Carbazole","Naphthalene","Indole or derivatives","Indole","Substituted pyrrole","Hete...
{"us":1}
null
InChI=1S/C36H58O12/c1-31(2)9-11-36(30(46)48-29-25(43)24(42)23(41)20(15-37)47-29)12-10-34(5)17(22(36)28(31)45)7-8-21-32(3)13-19(40)27(44)33(4,16-38)26(32)18(39)14-35(21,34)6/h7,18-29,37-45H,8-16H2,1-6H3/t18-,19-,20+,21-,22-,23+,24-,25+,26-,27+,28+,29-,32-,33+,34-,35-,36+/m1/s1
BBPOLSMDPRNEHZ-YXFNYLEOSA-N
[H][C@]12CC=C3[C@]4([H])[C@H](O)C(C)(C)CC[C@@]4(CC[C@@]3(C)[C@]1(C)C[C@@H](O)[C@@]1([H])[C@](C)(CO)[C@@H](O)[C@H](O)C[C@]21C)C(=O)O[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O
C36H58O12
null
null
(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl (1S,4aR,6aS,6bR,8R,8aR,9R,10R,11R,12aR,12bR,14bS)-1,8,10,11-tetrahydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylate
null
null
null
InChI=1S/C20H11F4N3OS/c1-29-17-9-25-8-16(24)18(17)19-26-20(28-27-19)10-2-5-14(22)13(6-10)12-4-3-11(21)7-15(12)23/h2-9H,1H3
BBPPBIMDMFMKGH-UHFFFAOYSA-N
CSC1=CN=CC(F)=C1C1=NOC(=N1)C1=CC(=C(F)C=C1)C1=C(F)C=C(F)C=C1
C20H11F4N3OS
null
null
3-fluoro-5-(methylsulfanyl)-4-(5-{2',4',6-trifluoro-[1,1'-biphenyl]-3-yl}-1,2,4-oxadiazol-3-yl)pyridine
null
null
null
InChI=1S/C44H57NO8Si/c1-42(2,3)34-24-30(25-35(40(34)46)43(4,5)6)38(33-17-15-14-16-29(33)27-52-54(12,13)44(7,8)9)39(28-18-23-36(50-10)37(26-28)51-11)41(47)53-32-21-19-31(20-22-32)45(48)49/h14-26,38-39,46H,27H2,1-13H3/t38-,39+/m0/s1
BBPSUZRWMRNBRR-ZESVVUHVSA-N
COC1=C(OC)C=C(C=C1)[C@H]([C@@H](C1=CC(=C(O)C(=C1)C(C)(C)C)C(C)(C)C)C1=C(CO[Si](C)(C)C(C)(C)C)C=CC=C1)C(=O)OC1=CC=C(C=C1)[N](=O)=O
C44H57NO8Si
null
null
4-nitrophenyl (2S,3S)-3-(2-{[(tert-butyldimethylsilyl)oxy]methyl}phenyl)-3-(3,5-di-tert-butyl-4-hydroxyphenyl)-2-(3,4-dimethoxyphenyl)propanoate
null
null
null
InChI=1S/C22H17Cl2N3O2/c1-12-11-25-17(10-19(12)29-3)22-26-20(15-9-13(23)7-8-16(15)24)14-5-4-6-18(28-2)21(14)27-22/h4-11H,1-3H3
BBPXBGPWEUUICI-UHFFFAOYSA-N
COC1=CC=CC2=C1N=C(N=C2C1=C(Cl)C=CC(Cl)=C1)C1=CC(OC)=C(C)C=N1
C22H17Cl2N3O2
null
null
4-(2,5-dichlorophenyl)-8-methoxy-2-(4-methoxy-5-methylpyridin-2-yl)quinazoline
null
null
null
InChI=1S/C18H18Cl3F3N2O4/c1-29-9-30-25-4-2-17(3-5-25)15(27)14(16(28)26(17)8-18(22,23)24)13-11(20)6-10(19)7-12(13)21/h6-7,27H,2-5,8-9H2,1H3
BBPXHOURGMYSSG-UHFFFAOYSA-N
COCON1CCC2(CC1)N(CC(F)(F)F)C(=O)C(=C2O)C1=C(Cl)C=C(Cl)C=C1Cl
C18H18Cl3F3N2O4
null
null
4-hydroxy-8-(methoxymethoxy)-3-(2,4,6-trichlorophenyl)-1-(2,2,2-trifluoroethyl)-1,8-diazaspiro[4.5]dec-3-en-2-one
null
null
null
InChI=1S/C42H55NO7Si/c1-30(2)27-48-39(46)50-38(45)42(8)35(47-28-31-20-14-11-15-21-31)26-32(41(6,7)36(42)37(44)43(9)10)29-49-51(40(3,4)5,33-22-16-12-17-23-33)34-24-18-13-19-25-34/h11-26,30,35-36H,27-29H2,1-10H3/t35-,36+,42-/m0/s1
BBQCDAIKSVYFGJ-AANCLXAVSA-N
CC(C)COC(=O)OC(=O)[C@@]1(C)[C@@H](OCC2=CC=CC=C2)C=C(CO[Si](C2=CC=CC=C2)(C2=CC=CC=C2)C(C)(C)C)C(C)(C)[C@H]1C(=O)N(C)C
C42H55NO7Si
CC(C)COC(=O)OC(=O)C1(C)C(OCC2=CC=CC=C2)C=C(CO[Si](C2=CC=CC=C2)(C2=CC=CC=C2)C(C)(C)C)C(C)(C)C1C(=O)N(C)C
null
(1R,5S,6R)-5-(benzyloxy)-3-{[(tert-butyldiphenylsilyl)oxy]methyl}-N,N,2,2,6-pentamethyl-6-({[(2-methylpropoxy)carbonyl]oxy}carbonyl)cyclohex-3-ene-1-carboxamide
null
null
null
InChI=1S/C17H11F8NO2/c1-3-8-6-26-7-12(27-2)13(8)15(20)14-10(18)4-9(5-11(14)19)28-17(24,25)16(21,22)23/h3-7,15H,1H2,2H3
BBQFTFAQMAEKIL-UHFFFAOYSA-N
COC1=C(C(F)C2=C(F)C=C(OC(F)(F)C(F)(F)F)C=C2F)C(C=C)=CN=C1
C17H11F8NO2
null
null
4-{[2,6-difluoro-4-(1,1,2,2,2-pentafluoroethoxy)phenyl](fluoro)methyl}-3-ethenyl-5-methoxypyridine
null
null
null
InChI=1S/C20H18N8O4S/c1-26-20(29)28(25-24-26)15-5-4-6-16(31-2)14(15)12-32-19-7-8-27(23-19)18-9-13(10-21)17(11-22-18)33(3)30/h4-9,11H,12H2,1-3H3
BBQIFAGRGOBXTN-UHFFFAOYSA-N
COC1=CC=CC(N2N=NN(C)C2=O)=C1COC1=NN(C=C1)C1=CC(C#N)=C(C=N1)[S](C)=O
C20H18N8O4S
null
null
5-methanesulfinyl-2-(3-{[2-methoxy-6-(4-methyl-5-oxo-4,5-dihydro-1H-1,2,3,4-tetrazol-1-yl)phenyl]methoxy}-1H-pyrazol-1-yl)pyridine-4-carbonitrile
null
null
null
InChI=1S/C23H21ClN8O/c1-13-20(32(31-21(13)27-3)19-9-18(10-25)28-12-29-19)14(2)30-22(33)15-6-16(8-17(24)7-15)23(11-26)4-5-23/h6-9,12,14H,4-5H2,1-3H3,(H,27,31)(H,30,33)
BBQIZYNOOKXLRZ-UHFFFAOYSA-N
CNC1=NN(C(C(C)NC(=O)C2=CC(Cl)=CC(=C2)C2(CC2)C#N)=C1C)C1=NC=NC(=C1)C#N
C23H21ClN8O
null
null
3-chloro-5-(1-cyanocyclopropyl)-N-{1-[1-(6-cyanopyrimidin-4-yl)-4-methyl-3-(methylamino)-1H-pyrazol-5-yl]ethyl}benzamide
null
null
null
InChI=1S/C33H30F6N2O3/c1-31(2,3)29(30(44)41-12-6-9-25(41)21-11-10-19-7-4-5-8-20(19)16-21)40-26-24(27(42)28(26)43)15-18-13-22(32(34,35)36)17-23(14-18)33(37,38)39/h4-5,7-8,10-11,13-14,16-17,25,29,40H,6,9,12,15H2,1-3H3/t25-,29-/m1/s1
BBQKWFVVHCYPOK-VAVYLYDRSA-N
CC(C)(C)[C@H](NC1=C(CC2=CC(=CC(=C2)C(F)(F)F)C(F)(F)F)C(=O)C1=O)C(=O)N1CCC[C@@H]1C1=CC2=C(C=CC=C2)C=C1
C33H30F6N2O3
null
null
3-{[3,5-bis(trifluoromethyl)phenyl]methyl}-4-{[(2S)-3,3-dimethyl-1-[(2R)-2-(naphthalen-2-yl)pyrrolidin-1-yl]-1-oxobutan-2-yl]amino}cyclobut-3-ene-1,2-dione
null
null
null
InChI=1S/C26H32N2O2/c1-17-15-25(3,4)27-23-9-7-19(13-21(17)23)29-11-12-30-20-8-10-24-22(14-20)18(2)16-26(5,6)28-24/h7-10,13-16,27-28H,11-12H2,1-6H3
BBQNOACQQAQABE-UHFFFAOYSA-N
CC1=CC(C)(C)NC2=CC=C(OCCOC3=CC=C4NC(C)(C)C=C(C)C4=C3)C=C12
C26H32N2O2
CC1=CC(NC2=C1C=C(C=C2)OCCOC3=CC4=C(C=C3)NC(C=C4C)(C)C)(C)C
2,2,4-trimethyl-6-[2-[(2,2,4-trimethyl-1H-quinolin-6-yl)oxy]ethoxy]-1H-quinoline
2,2,4-trimethyl-6-{2-[(2,2,4-trimethyl-1,2-dihydroquinolin-6-yl)oxy]ethoxy}-1,2-dihydroquinoline
{"alternativeparents":["CHEMONTID:0001715","CHEMONTID:0002341","CHEMONTID:0002458","CHEMONTID:0000128","CHEMONTID:0004139","CHEMONTID:0004150"],"class":"CHEMONTID:0001253","directparent":"CHEMONTID:0001716","intermediatenodes":[],"kingdom":"CHEMONTID:0000000","molecularframework":"Aromatic heteropolycyclic compounds","...
{"ca":1,"ep":1,"us":1}
null
InChI=1S/C19H14Br2ClFN2O2S/c20-17-3-11(7-25-19(17)21)16(6-24)15(5-18(26)27-14-8-28-9-14)10-1-12(22)4-13(23)2-10/h1-4,7,14-16H,5,8-9H2/t15-,16-/m1/s1
BBQNRDRVJFBOFB-HZPDHXFCSA-N
FC1=CC(=CC(Cl)=C1)[C@@H](CC(=O)OC1CSC1)[C@H](C#N)C1=CN=C(Br)C(Br)=C1
C19H14Br2ClFN2O2S
null
null
thietan-3-yl (3S,4S)-3-(3-chloro-5-fluorophenyl)-4-cyano-4-(5,6-dibromopyridin-3-yl)butanoate
null
null
null
InChI=1S/C20H19FNOP/c21-20-14-8-7-9-17(20)15-16-22-24(23,18-10-3-1-4-11-18)19-12-5-2-6-13-19/h1-14H,15-16H2,(H,22,23)
BBQQFZVLUKYXCB-UHFFFAOYSA-N
FC1=C(CCN[P](=O)(C2=CC=CC=C2)C2=CC=CC=C2)C=CC=C1
C20H19FNOP
null
null
(diphenylphosphoroso)[2-(2-fluorophenyl)ethyl]amine
null
null
null
InChI=1S/C16H29O5PS2/c1-4-10-14(21-15(17)13-11-8-7-9-12-13)24-16(23)22(18,19-5-2)20-6-3/h13-14H,4-12H2,1-3H3
BBQSVDLDFBJWLB-UHFFFAOYSA-N
CCCC(OC(=O)C1CCCCC1)SC(=S)[P](=O)(OCC)OCC
C16H29O5PS2
CCCC(OC(=O)C1CCCCC1)SC(=S)P(=O)(OCC)OCC
null
1-{[(diethoxyphosphoryl)methanethioyl]sulfanyl}butyl cyclohexanecarboxylate
null
null
null
InChI=1S/C21H24IN7O3S/c1-21(2,3)32-20(31)28-8-6-27(7-9-28)17-4-5-23-11-15(17)25-18(30)16-13-33-19(26-16)29-12-14(22)10-24-29/h4-5,10-13H,6-9H2,1-3H3,(H,25,30)
BBQWAGWJDQIVEF-UHFFFAOYSA-N
CC(C)(C)OC(=O)N1CCN(CC1)C1=CC=NC=C1NC(=O)C1=CSC(=N1)N1C=C(I)C=N1
C21H24IN7O3S
CC(C)(C)OC(=O)N1CCN(CC1)C2=C(C=NC=C2)NC(=O)C3=CSC(=N3)N4C=C(C=N4)I
tert-butyl 4-[3-[[2-(4-iodopyrazol-1-yl)-1,3-thiazole-4-carbonyl]amino]pyridin-4-yl]piperazine-1-carboxylate
tert-butyl 4-{3-[2-(4-iodo-1H-pyrazol-1-yl)-1,3-thiazole-4-amido]pyridin-4-yl}piperazine-1-carboxylate
null
{"us":3}
null
InChI=1S/C27H34N8O6S/c1-27(2,3)41-26(38)35-13-17(32-23-21-22(29-14-28-21)30-15-31-23)12-20(35)25(37)33-24(36)19(11-16-7-5-4-6-8-16)34-42(39,40)18-9-10-18/h4-8,14-15,17-20,34H,9-13H2,1-3H3,(H,33,36,37)(H2,28,29,30,31,32)/t17-,19+,20-/m0/s1
BBQXTYSXPRLREF-SXLOBPIMSA-N
CC(C)(C)OC(=O)N1C[C@H](C[C@H]1C(=O)NC(=O)[C@@H](CC1=CC=CC=C1)N[S](=O)(=O)C1CC1)NC1=C2NC=NC2=NC=N1
C27H34N8O6S
null
null
tert-butyl (2S,4S)-2-{[(2R)-2-cyclopropanesulfonamido-3-phenylpropanamido]carbonyl}-4-[(7H-purin-6-yl)amino]pyrrolidine-1-carboxylate
null
null
null
InChI=1S/C22H34N2O5S/c1-15(2)14-30(27,28)24(16(3)4)9-8-23-12-19(20(13-23)22(25)26)18-6-5-17-7-10-29-21(17)11-18/h5-6,11,15-16,19-20H,7-10,12-14H2,1-4H3,(H,25,26)/t19-,20+/m1/s1
BBQZWPUHQXPJCN-UXHICEINSA-N
CC(C)C[S](=O)(=O)N(CCN1C[C@@H]([C@H](C1)C1=CC=C2CCOC2=C1)C(O)=O)C(C)C
C22H34N2O5S
null
null
(3R,4S)-4-(2,3-dihydro-1-benzofuran-6-yl)-1-{2-[N-(propan-2-yl)2-methylpropanesulfonamido]ethyl}pyrrolidine-3-carboxylic acid
null
null
null
InChI=1S/C34H36N2O6/c1-6-42-34(38)31-30(21(2)36-16-14-23-19-28(40-4)29(41-5)20-27(23)32(31)36)24-10-8-11-25(18-24)33(37)35-15-13-22-9-7-12-26(17-22)39-3/h7-12,17-20H,6,13-16H2,1-5H3,(H,35,37)
BBRBBGZHWBJZAF-UHFFFAOYSA-N
CCOC(=O)C1=C2N(CCC3=CC(OC)=C(OC)C=C23)C(C)=C1C1=CC(=CC=C1)C(=O)NCCC1=CC(OC)=CC=C1
C34H36N2O6
null
null
ethyl 8,9-dimethoxy-2-(3-{[2-(3-methoxyphenyl)ethyl]carbamoyl}phenyl)-3-methyl-5H,6H-pyrrolo[2,1-a]isoquinoline-1-carboxylate
null
null
null
InChI=1S/C21H15Cl2F3N2O3/c1-30-16-9-14(11-27-20(29)12-5-6-17(22)18(23)7-12)28-19(10-16)31-15-4-2-3-13(8-15)21(24,25)26/h2-10H,11H2,1H3,(H,27,29)
BBRILYXNXIPXES-UHFFFAOYSA-N
COC1=CC(CNC(=O)C2=CC(Cl)=C(Cl)C=C2)=NC(OC2=CC(=CC=C2)C(F)(F)F)=C1
C21H15Cl2F3N2O3
null
null
3,4-dichloro-N-({4-methoxy-6-[3-(trifluoromethyl)phenoxy]pyridin-2-yl}methyl)benzamide
null
null
null
InChI=1S/C18H19NO2S/c1-4-5-16-10-11-17(21-16)12-20-19-18(13-22-3)15-8-6-14(2)7-9-15/h1,6-11H,5,12-13H2,2-3H3
BBRNKRRKABPCLI-UHFFFAOYSA-N
CSCC(=NOCC1=CC=C(CC#C)O1)C1=CC=C(C)C=C1
C18H19NO2S
null
null
[1-(4-methylphenyl)-2-(methylsulfanyl)ethylidene]({[5-(prop-2-yn-1-yl)furan-2-yl]methoxy})amine
null
null
null
InChI=1S/C16H12N2O2/c19-16-14(11-17-13-9-5-2-6-10-13)15(18-20-16)12-7-3-1-4-8-12/h1-11,17H/b14-11-
BBRNTSVPYJPUBJ-KAMYIIQDSA-N
O=C1ON=C(\C1=C\NC1=CC=CC=C1)C1=CC=CC=C1
C16H12N2O2
C1=CC=C(C=C1)C2=NOC(=O)C2=CNC3=CC=CC=C3
(4Z)-4-(anilinomethylidene)-3-phenyl-1,2-oxazol-5-one
(4Z)-3-phenyl-4-[(phenylamino)methylidene]-4,5-dihydro-1,2-oxazol-5-one
{"intermediateNodes":[],"alternativeParents":["CHEMONTID:0002232","CHEMONTID:0003890","CHEMONTID:0003879","CHEMONTID:0000347","CHEMONTID:0002451","CHEMONTID:0004140","CHEMONTID:0001137","CHEMONTID:0000470","CHEMONTID:0004139","CHEMONTID:0004218","CHEMONTID:0004557","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:000...
{"us":1}
null
InChI=1S/C147H237IN44O42S/c1-18-74(12)115(143(232)183-96(54-71(6)7)131(220)175-93(118(157)207)60-108(154)200)190-140(229)105(67-194)187-135(224)101(62-110(156)202)180-132(221)95(53-70(4)5)177-133(222)97(57-80-37-40-83(197)41-38-80)178-126(215)87(33-23-26-47-150)169-124(213)88(34-24-27-48-151)173-141(230)113(72(8)9)188-...
BBROYWUMAZFVBM-QQGXNNNGSA-N
CC[C@H](C)[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CCSC)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](NC(=O)[C@H](CC1=CC(I)=C(O...
C147H237IN44O42S
null
null
(3S)-3-{[(1S)-1-{[(1S)-1-{[(1S,2R)-1-{[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-5-amino-1-{[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-5-amino-1-{[(1S)-5-amino-1-{[(1S)-1-{[(1S)-1-{[(1S)-2-carbamoyl-1-{[(1S)-1-{[(1S,2S)-1-{[(1S)-1-{[(1S)-1,2-dicarbamoylethyl]carbamoyl}-3-methylbutyl]carbamoyl}-2-methylbutyl]carbamoyl}-2-hydroxyet...
null
null
null
InChI=1S/C16H15BrN6O2S3/c1-10-4-3-5-13(23-16(25)22(2)20-21-23)11(10)8-27-15(26-7-6-24)18-12-9-28-19-14(12)17/h3-6,9H,7-8H2,1-2H3
BBRPQBRJKQBVGJ-UHFFFAOYSA-N
CN1N=NN(C1=O)C1=C(CSC(SCC=O)=NC2=CSN=C2Br)C(C)=CC=C1
C16H15BrN6O2S3
null
null
2-({[(3-bromo-1,2-thiazol-4-yl)imino]({[2-methyl-6-(4-methyl-5-oxo-4,5-dihydro-1H-1,2,3,4-tetrazol-1-yl)phenyl]methyl}sulfanyl)methyl}sulfanyl)acetaldehyde
null
null
null
InChI=1S/C17H22N4O2/c1-3-7-21-8-6-14(12-9-11(2)20-18-10-12)15(17(21)23)16(22)19-13-4-5-13/h3,9-10,13-15H,1,4-8H2,2H3,(H,19,22)
BBRQGAINPATJEM-UHFFFAOYSA-N
CC1=CC(=CN=N1)C1CCN(CC=C)C(=O)C1C(=O)NC1CC1
C17H22N4O2
null
null
N-cyclopropyl-4-(6-methylpyridazin-4-yl)-2-oxo-1-(prop-2-en-1-yl)piperidine-3-carboxamide
null
null
null
InChI=1S/C13H17N5O4S/c1-3-17(4-2)13(19)18-10-15-12(16-18)23(20,21)22-9-11-7-5-6-8-14-11/h5-8,10H,3-4,9H2,1-2H3
BBRWVXKYQCCSIT-UHFFFAOYSA-N
CCN(CC)C(=O)N1C=NC(=N1)[S](=O)(=O)OCC1=CC=CC=N1
C13H17N5O4S
null
null
(pyridin-2-yl)methyl 1-(diethylcarbamoyl)-1H-1,2,4-triazole-3-sulfonate
null
null
null
InChI=1S/C14H19NO/c1-11-7-6-10-14(11,2)13(15-16)12-8-4-3-5-9-12/h3-5,8-9,11,16H,6-7,10H2,1-2H3
BBRZZECBHQITIQ-UHFFFAOYSA-N
CC1CCCC1(C)C(=NO)C1=CC=CC=C1
C14H19NO
null
null
N-[(1,2-dimethylcyclopentyl)(phenyl)methylidene]hydroxylamine
null
null
null
InChI=1S/C17H13F7N4S/c1-6(26-15-27-7(2)12(14(25)28-15)17(22,23)24)11-4-8-3-9(18)5-10(13(8)29-11)16(19,20)21/h3-6H,1-2H3,(H3,25,26,27,28)
BBSBXDNXJCZXNU-UHFFFAOYSA-N
CC(NC1=NC(N)=C(C(C)=N1)C(F)(F)F)C1=CC2=CC(F)=CC(=C2S1)C(F)(F)F
C17H13F7N4S
null
null
N2-{1-[5-fluoro-7-(trifluoromethyl)-1-benzothiophen-2-yl]ethyl}-6-methyl-5-(trifluoromethyl)pyrimidine-2,4-diamine
null
null
null
InChI=1S/C16H14F3N5O/c1-7-3-12(21-13-4-8(2)23-24-13)22-16(20-7)15(25)10-5-9(17)6-11(18)14(10)19/h3-6,15,25H,1-2H3,(H2,20,21,22,23,24)
BBSCEZWXNWLSPT-UHFFFAOYSA-N
CC1=CC(=NN1)NC2=NC(=NC(=C2)C)C(C3=C(C(=CC(=C3)F)F)F)O
C16H14F3N5O
CC1=CC(=NN1)NC2=NC(=NC(=C2)C)C(C3=C(C(=CC(=C3)F)F)F)O
[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-(2,3,5-trifluorophenyl)methanol
{4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl}(2,3,5-trifluorophenyl)methanol
null
{"wo":1}
null
InChI=1S/C40H69N11O16/c1-20(2)31(49-33(59)22(43)9-4-6-14-41)37(63)48-26(19-52)39(65)51-16-8-11-27(51)36(62)50-32(21(3)53)38(64)46-23(12-13-29(55)56)35(61)47-25(17-30(57)58)34(60)44-18-28(54)45-24(40(66)67)10-5-7-15-42/h20-27,31-32,52-53H,4-19,41-43H2,1-3H3,(H,44,60)(H,45,54)(H,46,64)(H,47,61)(H,48,63)(H,49,59)(H,50,62)...
BBSDSWJCCRHUSU-VCJCJJBJSA-N
CC(C)[C@H](NC(=O)[C@@H](N)CCCCN)C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CC(O)=O)C(=O)NCC(=O)N[C@@H](CCCCN)C(O)=O
C40H69N11O16
null
null
(2S)-6-amino-2-{2-[(2S)-3-carboxy-2-[(2S)-4-carboxy-2-[(2S,3R)-2-{[(2S)-1-[(2S)-2-[(2S)-2-[(2S)-2,6-diaminohexanamido]-3-methylbutanamido]-3-hydroxypropanoyl]pyrrolidin-2-yl]formamido}-3-hydroxybutanamido]butanamido]propanamido]acetamido}hexanoic acid
null
null
null
InChI=1S/C11H19N2O8P/c14-8(12-20)5-7(6-9(15)13-21)22(3-1-10(16)17)4-2-11(18)19/h7,20-21H,1-6H2,(H,12,14)(H,13,15)(H,16,17)(H,18,19)
BBSDUJUOERJMFL-UHFFFAOYSA-N
ONC(=O)CC(CC(=O)NO)P(CCC(O)=O)CCC(O)=O
C11H19N2O8P
null
null
3-{[1,3-bis(hydroxycarbamoyl)propan-2-yl](2-carboxyethyl)phosphanyl}propanoic acid
null
null
null
InChI=1S/C18H14F6N2O3/c1-2-28-5-6-29-13-9-25-8-11(19)15(13)14(17(20)21)10-3-4-12(26-7-10)16(27)18(22,23)24/h3-4,7-9H,2,5-6H2,1H3
BBSFJFHQPFGGST-UHFFFAOYSA-N
CCOCCOC1=CN=CC(F)=C1C(=C(F)F)C1=CN=C(C=C1)C(=O)C(F)(F)F
C18H14F6N2O3
null
null
1-(5-{1-[3-(2-ethoxyethoxy)-5-fluoropyridin-4-yl]-2,2-difluoroethenyl}pyridin-2-yl)-2,2,2-trifluoroethan-1-one
null
null
null
InChI=1S/C12H6BFN6/c14-13-18-7-1-2-8(18)16-10-5-6-12(20(10)13)17-11-4-3-9(15-7)19(11)13/h1-6H
BBSGESXSKGTUTK-UHFFFAOYSA-N
[F-][B+3]12[N-]3C4=CC=C3N=C3C=CC(N=C5C=CC(=N4)[N-]15)=[N]23
C12H6BFN6
null
null
null
null
null
null
InChI=1S/C23H16ClF6IN4O4S/c1-3-37-18-10-40-20(39-23(28,29)30)19(18)11-7-13(22(25,26)27)17(8-14(11)24)38-9-12-15(31)5-4-6-16(12)35-21(36)34(2)32-33-35/h4-8,10H,3,9H2,1-2H3
BBSJYOCJICCMFX-UHFFFAOYSA-N
CCOC1=CSC(OC(F)(F)F)=C1C1=CC(=C(OCC2=C(C=CC=C2I)N2N=NN(C)C2=O)C=C1Cl)C(F)(F)F
C23H16ClF6IN4O4S
null
null
1-[2-({5-chloro-4-[4-ethoxy-2-(trifluoromethoxy)thiophen-3-yl]-2-(trifluoromethyl)phenoxy}methyl)-3-iodophenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C14H19FN4S/c15-12-6-4-5-11(9-12)10-13-18-14(20-19-13)17-8-3-1-2-7-16/h4-6,9H,1-3,7-8,10,16H2,(H,17,18,19)
BBSMEGBXHCREHZ-UHFFFAOYSA-N
NCCCCCNC1=NC(CC2=CC(F)=CC=C2)=NS1
C14H19FN4S
C1=CC(=CC(=C1)F)CC2=NSC(=N2)NCCCCCN
N'-[3-[(3-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]pentane-1,5-diamine
N1-{3-[(3-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl}pentane-1,5-diamine
{"alternativeParents":["CHEMONTID:0001031","CHEMONTID:0000093","CHEMONTID:0004144","CHEMONTID:0004139","CHEMONTID:0001517","CHEMONTID:0000469","CHEMONTID:0004150"],"directParent":"CHEMONTID:0001100","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecularFramework":"Aromatic heteromonocyclic compounds","subclass...
{"ep":1,"us":1}
null
InChI=1S/C16H18F2N6O4S/c1-22(2)29(26,27)13-6-10(9-20-28-3)8-19-15(13)23-4-5-24-12(16(23)25)7-11(21-24)14(17)18/h6-9,14H,4-5H2,1-3H3
BBSMRWAAEKUBRH-UHFFFAOYSA-N
CON=CC1=CC(=C(N=C1)N1CCN2N=C(C=C2C1=O)C(F)F)[S](=O)(=O)N(C)C
C16H18F2N6O4S
null
null
2-[2-(difluoromethyl)-4-oxo-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl]-5-[(methoxyimino)methyl]-N,N-dimethylpyridine-3-sulfonamide
null
null
null
InChI=1S/C46H30N6/c1-3-13-31(14-4-1)44-48-45(32-15-5-2-6-16-32)50-46(49-44)33-22-25-35(26-23-33)52-41-20-10-9-19-38(41)39-27-24-34(29-42(39)52)36-17-7-8-18-37(36)40-30-51-28-12-11-21-43(51)47-40/h1-30H
BBSNNOIKPGRKMX-UHFFFAOYSA-N
C1=CC=C(C=C1)C2=NC(=NC(=N2)C3=CC=C(C=C3)N4C5=CC=CC=C5C6=C4C=C(C=C6)C7=CC=CC=C7C8=CN9C=CC=CC9=N8)C1=CC=CC=C1
C46H30N6
C1=CC=C(C=C1)C2=NC(=NC(=N2)C3=CC=C(C=C3)N4C5=CC=CC=C5C6=C4C=C(C=C6)C7=CC=CC=C7C8=CN9C=CC=CC9=N8)C1=CC=CC=C1
9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2-(2-imidazo[1,2-a]pyridin-2-ylphenyl)carbazole
9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2-(2-{imidazo[1,2-a]pyridin-2-yl}phenyl)-9H-carbazole
null
null
null
InChI=1S/C15H11ClF2N6O/c16-14-22-13(23-24-14)10-11(9(3-4-19-10)7-1-2-7)25-15-20-5-8(6-21-15)12(17)18/h3-7,12-13H,1-2H2
BBSRNAMHDGMWPI-UHFFFAOYSA-N
FC(F)C1=CN=C(OC2=C(N=CC=C2C2CC2)C2N=NC(Cl)=N2)N=C1
C15H11ClF2N6O
null
null
2-{[2-(5-chloro-3H-1,2,4-triazol-3-yl)-4-cyclopropylpyridin-3-yl]oxy}-5-(difluoromethyl)pyrimidine
null
null
null
InChI=1S/C10H13BrN4O4/c1-3-18-9(16)5(11)8-13-6(7(12)14-15-8)10(17)19-4-2/h5H,3-4H2,1-2H3,(H2,12,14)
BBSVDRAAKAQZLH-UHFFFAOYSA-N
CCOC(=O)C(Br)C1=NN=C(N)C(=N1)C(=O)OCC
C10H13BrN4O4
null
null
ethyl 6-amino-3-(1-bromo-2-ethoxy-2-oxoethyl)-1,2,4-triazine-5-carboxylate
null
null
null
InChI=1S/C19H14BrClF6N4O3S/c1-3-30(15(32)9-5-6-10(12(20)7-9)18(22,23)24)14-16(35(33,34)4-2)31-8-11(19(25,26)27)13(21)28-17(31)29-14/h5-8H,3-4H2,1-2H3
BBSVFKBQMBEIAN-UHFFFAOYSA-N
CCN(C(=O)C1=CC(Br)=C(C=C1)C(F)(F)F)C1=C(N2C=C(C(Cl)=NC2=N1)C(F)(F)F)[S](=O)(=O)CC
C19H14BrClF6N4O3S
CCN(C(=O)C1=CC(Br)=C(C=C1)C(F)(F)F)C1=C(N2C=C(C(Cl)=NC2=N1)C(F)(F)F)S(=O)(=O)CC
null
3-bromo-N-[7-chloro-3-(ethanesulfonyl)-6-(trifluoromethyl)imidazo[1,2-a]pyrimidin-2-yl]-N-ethyl-4-(trifluoromethyl)benzamide
null
null
null
InChI=1S/C23H21FN6O3S/c1-3-27-34(32,33)23-21(30-13-26-19-8-6-16(24)10-17(19)22(30)31)28-20-9-5-15(12-29(20)23)18-7-4-14(2)11-25-18/h4-12,26-27H,3,13H2,1-2H3
BBSZWSQZGIDLMI-UHFFFAOYSA-N
CCN[S](=O)(=O)C1=C(N=C2C=CC(=CN12)C1=CC=C(C)C=N1)N1CNC2=CC=C(F)C=C2C1=O
C23H21FN6O3S
null
null
N-ethyl-2-(6-fluoro-4-oxo-1,2,3,4-tetrahydroquinazolin-3-yl)-6-(5-methylpyridin-2-yl)imidazo[1,2-a]pyridine-3-sulfonamide
null
null
null
InChI=1S/C31H62NO2/c1-5-9-12-15-18-21-26-32(27-22-19-16-13-10-6-2,28-23-20-17-14-11-7-3)29-24-25-30-34-31(33)8-4/h8H,4-7,9-30H2,1-3H3/q+1
BBTAEVXWJOBTPD-UHFFFAOYSA-N
CCCCCCCC[N+](CCCCCCCC)(CCCCCCCC)CCCCOC(=O)C=C
C31H62NO2
CCCCCCCC[N+](CCCCCCCC)(CCCCCCCC)CCCCOC(=O)C=C
trioctyl(4-prop-2-enoyloxybutyl)azanium
trioctyl[4-(prop-2-enoyloxy)butyl]azanium
null
null
null
InChI=1S/C68H115N11O13S/c1-25-48-64(86)73(17)35-53(80)74(18)49(29-37(2)3)61(83)72-55(41(10)11)67(89)75(19)50(30-38(4)5)60(82)69-44(15)59(81)70-45(16)63(85)76(20)51(31-39(6)7)65(87)77(21)52(32-40(8)9)66(88)78(22)56(42(12)13)68(90)79(23)57(62(84)71-48)58-43(14)33-54(92-58)93-36-46-27-26-28-47(34-46)91-24/h26-28,34,37-45,...
BBTFCWQEXOLBPR-SFCBKJILSA-N
[H][C@]1(OC(C[C@H]1C)SCC1=CC(OC)=CC=C1)[C@]1([H])N(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](NC(=O)[C@H](CC(C)C)N(C)C(=O)CN(C)C(=O)[C@H](CC)NC1=O)C(C)C
C68H115N11O13S
[H]C1(OC(CC1C)SCC1=CC(OC)=CC=C1)C1([H])N(C)C(=O)C(C(C)C)N(C)C(=O)C(CC(C)C)N(C)C(=O)C(CC(C)C)N(C)C(=O)C(C)NC(=O)C(C)NC(=O)C(CC(C)C)N(C)C(=O)C(NC(=O)C(CC(C)C)N(C)C(=O)CN(C)C(=O)C(CC)NC1=O)C(C)C
null
(3S,6S,9S,12R,15S,18S,21S,24S,30S,33S)-30-ethyl-33-[(2R,3R)-5-{[(3-methoxyphenyl)methyl]sulfanyl}-3-methyloxolan-2-yl]-1,4,7,10,12,15,19,25,28-nonamethyl-6,9,18,24-tetrakis(2-methylpropyl)-3,21-bis(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecaazacyclotritriacontan-2,5,8,11,14,17,20,23,26,29,32-undecone
null
null
null
InChI=1S/C16H12F5N5O4S/c1-26-13(14(17)18)9(7-24-26)12-10(3-4-11(25-12)30-16(19,20)21)29-15-22-5-8(6-23-15)31(2,27)28/h3-7,14H,1-2H3
BBTHLRKDCOGKPP-UHFFFAOYSA-N
CN1N=CC(=C1C(F)F)C1=C(OC2=NC=C(C=N2)[S](C)(=O)=O)C=CC(OC(F)(F)F)=N1
C16H12F5N5O4S
null
null
2-({2-[5-(difluoromethyl)-1-methyl-1H-pyrazol-4-yl]-6-(trifluoromethoxy)pyridin-3-yl}oxy)-5-methanesulfonylpyrimidine
null
null
null
InChI=1S/C22H20F2N2O3/c1-4-8-28-20(27)11-18(16-7-5-6-14(2)9-16)19(12-25)17-10-15(3)21(26-13-17)29-22(23)24/h1,5-7,9-10,13,18-19,22H,8,11H2,2-3H3/t18-,19+/m1/s1
BBTJXASQIRQLFD-MOPGFXCFSA-N
CC1=CC=CC(=C1)[C@@H](CC(=O)OCC#C)[C@@H](C#N)C1=CN=C(OC(F)F)C(C)=C1
C22H20F2N2O3
null
null
prop-2-yn-1-yl (3S,4R)-4-cyano-4-[6-(difluoromethoxy)-5-methylpyridin-3-yl]-3-(3-methylphenyl)butanoate
null
null
null
InChI=1S/C33H24BN3O/c35-20-11-21-38-26-22-31-33-32(23-26)37(25-14-5-2-6-15-25)30-19-10-8-17-28(30)34(33)27-16-7-9-18-29(27)36(31)24-12-3-1-4-13-24/h1-10,12-19,22-23H,11,21H2
BBTJYEDRAXISDC-UHFFFAOYSA-N
N#CCCOC1=CC2=C3B(C4=CC=CC=C4N(C4=CC=CC=C4)C3=C1)C1=CC=CC=C1N2C1=CC=CC=C1
C33H24BN3O
null
null
3-({8,14-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.0²,⁷.0⁹,²¹.0¹⁵,²⁰]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl}oxy)propanenitrile
null
null
null
InChI=1S/C15H17NO3S2/c1-12-4-8-14(9-5-12)20-16(2)21(17,18)15-10-6-13(19-3)7-11-15/h4-11H,1-3H3
BBTKYWZVDWZPCF-UHFFFAOYSA-N
CC1=CC=C(C=C1)SN(C)S(=O)(=O)C2=CC=C(C=C2)OC
C15H17NO3S2
CC1=CC=C(C=C1)SN(C)S(=O)(=O)C2=CC=C(C=C2)OC
4-methoxy-N-methyl-N-(4-methylphenyl)sulfanylbenzenesulfonamide
4-methoxy-N-methyl-N-[(4-methylphenyl)sulfanyl]benzene-1-sulfonamide
null
null
null
InChI=1S/C20H17NO4S/c1-13-6-9-15(10-7-13)26(23,24)21-18-12-14(25-2)8-11-16(18)17-4-3-5-19(22)20(17)21/h3-12,22H,1-2H3
BBTLNGKYIKWRBI-UHFFFAOYSA-N
COC1=CC=C2C(=C1)N(C1=C(O)C=CC=C21)[S](=O)(=O)C1=CC=C(C)C=C1
C20H17NO4S
null
null
7-methoxy-9-(4-methylbenzenesulfonyl)-9H-carbazol-1-ol
null
null
null
InChI=1S/C26H38O3/c1-24(2,3)18-14-17(22(27)20(15-18)26(7,8)9)11-16-12-19(25(4,5)6)23(28)21(13-16)29-10/h12-15,27-28H,11H2,1-10H3
BBTNEVWGRZTNDP-UHFFFAOYSA-N
COC1=CC(CC2=C(O)C(=CC(=C2)C(C)(C)C)C(C)(C)C)=CC(=C1O)C(C)(C)C
C26H38O3
null
null
2-tert-butyl-4-[(3,5-di-tert-butyl-2-hydroxyphenyl)methyl]-6-methoxyphenol
null
null
null
InChI=1S/C20H30N4O6/c1-13(2)11-16(24-20(29)30-12-14-7-4-3-5-8-14)17(25)23-15(18(26)27)9-6-10-22-19(21)28/h3-5,7-8,13,15-16H,6,9-12H2,1-2H3,(H,23,25)(H,24,29)(H,26,27)(H3,21,22,28)/t15-,16-/m0/s1
BBTSIYUAKSYCOD-HOTGVXAUSA-N
null
C20H30N4O6
null
(2S)-5-(carbamoylamino)-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]pentanoic acid
(2S)-2-[(2S)-2-{[(benzyloxy)carbonyl]amino}-4-methylpentanamido]-5-(carbamoylamino)pentanoic acid
null
null
null
InChI=1S/C36H25O4P/c1-23-18-24(2)20-29(19-23)32-22-27-13-7-9-15-31(27)34-33-30-14-8-6-12-26(30)21-28(17-16-25-10-4-3-5-11-25)35(33)39-41(37,38)40-36(32)34/h3-15,18-22H,1-2H3,(H,37,38)
BBTSYSDSYRSNHB-UHFFFAOYSA-N
CC1=CC(=CC(C)=C1)C1=CC2=CC=CC=C2C2=C1O[P](O)(=O)OC1=C2C2=CC=CC=C2C=C1C#CC1=CC=CC=C1
C36H25O4P
null
null
10-(3,5-dimethylphenyl)-13-hydroxy-16-(2-phenylethynyl)-12,14-dioxa-13λ⁵-phosphapentacyclo[13.8.0.0²,¹¹.0³,⁸.0¹⁸,²³]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-one
null
null
null
InChI=1S/C24H19F3N6O2/c1-2-19-18(22(34)31-13-17-8-3-4-9-29-17)14-30-21(32-19)20-11-23(35-33-20,24(25,26)27)16-7-5-6-15(10-16)12-28/h3-10,14H,2,11,13H2,1H3,(H,31,34)
BBTTUEHMVRQWJD-UHFFFAOYSA-N
CCC1=NC(=NC=C1C(=O)NCC1=CC=CC=N1)C1=NOC(C1)(C1=CC(=CC=C1)C#N)C(F)(F)F
C24H19F3N6O2
null
null
2-[5-(3-cyanophenyl)-5-(trifluoromethyl)-4,5-dihydro-1,2-oxazol-3-yl]-4-ethyl-N-[(pyridin-2-yl)methyl]pyrimidine-5-carboxamide
null
null
null
InChI=1S/C18H11ClN6O3S/c19-12-2-3-14-13(5-12)23-17(28-14)16-18(29(20,26)27)25-8-10(1-4-15(25)24-16)11-6-21-9-22-7-11/h1-9H,(H2,20,26,27)
BBTWTSMKVCMQNN-UHFFFAOYSA-N
N[S](=O)(=O)C1=C(N=C2C=CC(=CN12)C1=CN=CN=C1)C1=NC2=CC(Cl)=CC=C2O1
C18H11ClN6O3S
null
null
2-(5-chloro-1,3-benzoxazol-2-yl)-6-(pyrimidin-5-yl)imidazo[1,2-a]pyridine-3-sulfonamide
null
null
null
InChI=1S/C21H25F3NO3/c1-18(2)11-16(15-10-19(3,4)25(27)20(15,5)12-18)28-17(26)13-6-8-14(9-7-13)21(22,23)24/h6-9H,10-12H2,1-5H3
BBTXEFSMYFXOHY-UHFFFAOYSA-N
CC1(C)CC2=C(CC(C)(C)CC2(C)N1[O])OC(=O)C1=CC=C(C=C1)C(F)(F)F
C21H25F3NO3
CC1(CC(=C2CC(N(C2(C1)C)[O])(C)C)OC(=O)C3=CC=C(C=C3)C(F)(F)F)C
(1-$l^{1}-oxidanyl-2,2,6,6,7a-pentamethyl-5,7-dihydro-3H-indol-4-yl) 4-(trifluoromethyl)benzoate
{2,2,6,6,7a-pentamethyl-4-[4-(trifluoromethyl)benzoyloxy]-2,3,5,6,7,7a-hexahydro-1H-indol-1-yl}oxidanyl
{"alternativeparents":["CHEMONTID:0004551","CHEMONTID:0000211","CHEMONTID:0000321","CHEMONTID:0000218","CHEMONTID:0002354","CHEMONTID:0004139","CHEMONTID:0000323","CHEMONTID:0000278","CHEMONTID:0001517","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0001027"],"class":"CHEMONTID:0002279","directparent":"CHEMONTID:00...
null
null
InChI=1S/C23H25NO2/c1-3-4-5-6-7-19-12-14-22(15-13-19)26-23(25)18(2)16-20-8-10-21(17-24)11-9-20/h8-16H,3-7H2,1-2H3
BBTXGEYQOUFNDN-UHFFFAOYSA-N
CCCCCCC1=CC=C(OC(=O)C(C)=CC2=CC=C(C=C2)C#N)C=C1
C23H25NO2
null
null
4-hexylphenyl 3-(4-cyanophenyl)-2-methylprop-2-enoate
null
null
null
InChI=1S/C30H25Cl2F3N4O9S/c1-4-49(46)24-22(14(3)40)38-39(23-19(31)10-16(11-20(23)32)30(33,34)35)25(24)37-29(45)48-28(26(43)36-12-21(41)42)47-27(44)18-9-15-7-5-6-8-17(15)13(18)2/h5-8,10-11,28H,4,9,12H2,1-3H3,(H,36,43)(H,37,45)(H,41,42)
BBTXIGWELHRQMU-UHFFFAOYSA-N
CC[S](=O)C1=C(NC(=O)OC(OC(=O)C2=C(C)C3=CC=CC=C3C2)C(=O)NCC(O)=O)N(N=C1C(C)=O)C1=C(Cl)C=C(C=C1Cl)C(F)(F)F
C30H25Cl2F3N4O9S
CCS(=O)C1=C(NC(=O)OC(OC(=O)C2=C(C)C3=CC=CC=C3C2)C(=O)NCC(O)=O)N(N=C1C(C)=O)C1=C(Cl)C=C(C=C1Cl)C(F)(F)F
null
2-{2-[({3-acetyl-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(ethanesulfinyl)-1H-pyrazol-5-yl}carbamoyl)oxy]-2-(3-methyl-1H-indene-2-carbonyloxy)acetamido}acetic acid
null
null
null
InChI=1S/C23H25Br2ClN4O/c1-12-9-17(24)21(18(25)10-12)23(31)20-14(3)28-30(6)22(20)16-8-7-15(11-19(16)26)13(2)27-29(4)5/h7-11,23,31H,1-6H3
BBUAFNKBNHMSDT-UHFFFAOYSA-N
CN(C)N=C(C)C1=CC(Cl)=C(C=C1)C1=C(C(O)C2=C(Br)C=C(C)C=C2Br)C(C)=NN1C
C23H25Br2ClN4O
null
null
(5-{2-chloro-4-[1-(2,2-dimethylhydrazin-1-ylidene)ethyl]phenyl}-1,3-dimethyl-1H-pyrazol-4-yl)(2,6-dibromo-4-methylphenyl)methanol
null
null
null
InChI=1S/C23H25F2N5O3S/c1-34(31,32)30-21-12-29(11-18(21)23(28-30)27-15-5-3-2-4-6-15)16-10-20(26)22(33-13-16)17-9-14(24)7-8-19(17)25/h2-9,16,20,22H,10-13,26H2,1H3,(H,27,28)/t16-,20+,22-/m1/s1
BBUCNXXXLYHQOP-QGCDCVKKSA-N
C[S](=O)(=O)N1N=C(NC2=CC=CC=C2)C2=C1CN(C2)[C@H]1CO[C@@H]([C@@H](N)C1)C1=C(F)C=CC(F)=C1
C23H25F2N5O3S
null
null
5-[(3R,5S,6R)-5-amino-6-(2,5-difluorophenyl)oxan-3-yl]-1-methanesulfonyl-N-phenyl-1H,4H,5H,6H-pyrrolo[3,4-c]pyrazol-3-amine
null
null
null
InChI=1S/2C9H10S2.2Cl.Pd/c2*1-2-4-8(5-3-1)9-10-6-7-11-9;;;/h2*1-5,9H,6-7H2;;;/q;;2*-1;+2
BBUIQVGKJLAVMG-UHFFFAOYSA-N
[Cl-][Pd++]([Cl-])([S]1CCSC1C1=CC=CC=C1)[S]1CCSC1C1=CC=CC=C1
C18H20Cl2PdS4
[Cl-][Pd++]([Cl-])([S]1CCSC1C1=CC=CC=C1)[S]1CCSC1C1=CC=CC=C1
null
null
null
null
null
InChI=1S/C17H11F8N7O3S/c1-3-36(34,35)12-11(27-13-26-4-8(5-31(12)13)16(20,21)22)32-7(2)10-29-28-9(6-30(10)14(32)33)15(18,19)17(23,24)25/h4-6H,3H2,1-2H3
BBUNBFYRFABSRY-UHFFFAOYSA-N
CC[S](=O)(=O)C1=C(N=C2N=CC(=CN12)C(F)(F)F)N1C(C)=C2N=NC(=CN2C1=O)C(F)(F)C(F)(F)F
C17H11F8N7O3S
null
null
7-[3-(ethanesulfonyl)-6-(trifluoromethyl)imidazo[1,2-a]pyrimidin-2-yl]-8-methyl-3-(1,1,2,2,2-pentafluoroethyl)-6H,7H-imidazo[4,3-c][1,2,4]triazin-6-one
null
null
null
InChI=1S/C36H30N2/c1-37(2)25-15-11-23(12-16-25)27-19-21-33-34-22-20-28(24-13-17-26(18-14-24)38(3)4)30-8-6-10-32(36(30)34)31-9-5-7-29(27)35(31)33/h5-22H,1-4H3
BBUVOOBCHXCXLH-UHFFFAOYSA-N
CN(C)C1=CC=C(C=C1)C1=CC=C2C3=C4C(=CC=CC4=C(C=C3)C3=CC=C(C=C3)N(C)C)C3=CC=CC1=C23
C36H30N2
CN(C)C1=CC=C(C=C1)C1=CC=C2C3=C4C(=CC=CC4=C(C=C3)C3=CC=C(C=C3)N(C)C)C3=CC=CC1=C23
null
4-{10-[4-(dimethylamino)phenyl]perylen-3-yl}-N,N-dimethylaniline
null
null
null
InChI=1S/C105H163N25O35S/c1-52(2)43-70(96(155)118-69(38-42-166-9)93(152)116-68(34-37-80(140)141)91(150)115-65(23-15-18-41-108)94(153)127-83(53(3)4)101(160)119-64(22-14-17-40-107)90(149)126-76(51-132)105(164)165)120-99(158)74(47-81(142)143)124-89(148)63(21-13-16-39-106)113-79(139)49-112-88(147)71(45-58-24-28-60(135)29-2...
BBVAKTAQKNMQGK-QSSGKQPOSA-N
CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@H](CC(O)=O)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](N)CO)[C@@H](C)O)C(C)C)[C@@H](C)O)C(=O)N[C@@H](CCC(O...
C105H163N25O35S
null
null
(4S)-4-{[(1S)-5-amino-1-{[(1S)-1-{[(1S)-5-amino-1-{[(1S)-1-carboxy-2-hydroxyethyl]carbamoyl}pentyl]carbamoyl}-2-methylpropyl]carbamoyl}pentyl]carbamoyl}-4-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-6-amino-2-{2-[(2S)-2-[(2S)-2-[(2S,3R)-2-[(2S)-2-[(2S,3R)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-amino-3-hydroxypropanamido]-4-carbam...
null
null
null
InChI=1S/C13H19NO4/c1-7-3-4-9(5-8(7)2)14-13-12(17)11(16)10(15)6-18-13/h3-5,10-17H,6H2,1-2H3/t10-,11-,12-,13-/m1/s1
BBVCBPPYEBVPLS-FDYHWXHSSA-N
CC1=C(C)C=C(N[C@@H]2OC[C@@H](O)[C@@H](O)[C@H]2O)C=C1
C13H19NO4
CC1=C(C)C=C(NC2OCC(O)C(O)C2O)C=C1
null
(2R,3R,4R,5R)-2-[(3,4-dimethylphenyl)amino]oxane-3,4,5-triol
null
null
null
InChI=1S/C21H16ClFN4O2S2/c1-21(12-30-20(26-21)19(11-24)27-9-8-25-13-27)17-7-6-16(10-18(17)22)31(28,29)15-4-2-14(23)3-5-15/h2-10,13,26H,12H2,1H3
BBVCHAUDMYHLIG-UHFFFAOYSA-N
CC1(CSC(N1)=C(C#N)N1C=CN=C1)C1=C(Cl)C=C(C=C1)[S](=O)(=O)C1=CC=C(F)C=C1
C21H16ClFN4O2S2
null
null
2-{4-[2-chloro-4-(4-fluorobenzenesulfonyl)phenyl]-4-methyl-1,3-thiazolidin-2-ylidene}-2-(1H-imidazol-1-yl)acetonitrile
null
null
null
InChI=1S/C25H21F2N7O5S/c1-38-15-8-6-14(7-9-15)21-12-25(39-32-21,13-23-30-33-34-31-23)24(35)29-20-11-18(26)17(10-19(20)27)16-4-2-3-5-22(16)40(28,36)37/h2-11H,12-13H2,1H3,(H,29,35)(H2,28,36,37)(H,30,31,33,34)
BBVDDXRSZWHXNU-UHFFFAOYSA-N
COC1=CC=C(C=C1)C1=NOC(CC2=NN=NN2)(C1)C(=O)NC1=C(F)C=C(C(F)=C1)C1=C(C=CC=C1)[S](N)(=O)=O
C25H21F2N7O5S
COC1=CC=C(C=C1)C1=NOC(CC2=NN=NN2)(C1)C(=O)NC1=C(F)C=C(C(F)=C1)C1=C(C=CC=C1)S(N)(=O)=O
null
N-{2,5-difluoro-2'-sulfamoyl-[1,1'-biphenyl]-4-yl}-3-(4-methoxyphenyl)-5-[(1H-1,2,3,4-tetrazol-5-yl)methyl]-4,5-dihydro-1,2-oxazole-5-carboxamide
null
null
null
InChI=1S/C52H32N2O2S/c1-4-12-34(13-5-1)53(35-14-6-2-7-15-35)39-22-27-41-43-26-21-33-20-25-42-45-31-38(24-29-48(45)56-51(42)50(33)52(43)57-49(41)32-39)54(36-16-8-3-9-17-36)37-23-28-47-44(30-37)40-18-10-11-19-46(40)55-47/h1-32H
BBVFNJSAFUUBJR-UHFFFAOYSA-N
O1C2=CC=CC=C2C2=CC(=CC=C12)N(C1=CC=CC=C1)C1=CC=C2OC3=C4C5=C(C=CC4=CC=C3C2=C1)C1=CC=C(C=C1S5)N(C1=CC=CC=C1)C1=CC=CC=C1
C52H32N2O2S
null
null
N7-{8-oxatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaen-4-yl}-N7,N20,N20-triphenyl-3-oxa-23-thiahexacyclo[11.11.0.0²,¹⁰.0⁴,⁹.0¹⁶,²⁴.0¹⁷,²²]tetracosa-1,4,6,8,10,12,14,16(24),17,19,21-undecaene-7,20-diamine
null
null
null
InChI=1S/C17H12ClF3O4.C12H23N.K/c1-8-4-9(6-10(5-8)14(15(22)23)16(24)25)12-3-2-11(18)7-13(12)17(19,20)21;1-3-7-11(8-4-1)13-12-9-5-2-6-10-12;/h2-7,14H,1H3,(H,22,23)(H,24,25);11-13H,1-10H2;
BBVGLSFPCFCAGH-UHFFFAOYSA-N
[K].C1CCC(CC1)NC1CCCCC1.CC1=CC(=CC(=C1)C(C(O)=O)C(O)=O)C1=C(C=C(Cl)C=C1)C(F)(F)F
C29H35ClF3KNO4
null
null
2-[4'-chloro-5-methyl-2'-(trifluoromethyl)-[1,1'-biphenyl]-3-yl]propanedioic acid N-cyclohexylcyclohexanamine potassium
null
null
null
InChI=1S/C16H17ClO3S/c1-6-7(2)15(17)21-14(6)10-12(18)9-8-4-5-16(3,20-8)11(9)13(10)19/h8-9,11,19H,4-5H2,1-3H3
BBVIHFRPNQIAKS-UHFFFAOYSA-N
CC1=C(Cl)SC(=C1C)C1=C(O)C2C(C3CCC2(C)O3)C1=O
C16H17ClO3S
null
null
4-(5-chloro-3,4-dimethylthiophen-2-yl)-5-hydroxy-7-methyl-10-oxatricyclo[5.2.1.0²,⁶]dec-4-en-3-one
null
null
null
InChI=1S/C21H28F3NO/c22-21(23,24)18-6-4-5-17(15-18)20(26)12-9-16-7-10-19(11-8-16)25-13-2-1-3-14-25/h4-6,15-16,19H,1-3,7-14H2
BBVKRBMHBGPELX-UHFFFAOYSA-N
C1CCN(CC1)C2CCC(CC2)CCC(=O)C3=CC(=CC=C3)C(F)(F)F
C21H28F3NO
C1CCN(CC1)C2CCC(CC2)CCC(=O)C3=CC(=CC=C3)C(F)(F)F
3-(4-piperidin-1-ylcyclohexyl)-1-[3-(trifluoromethyl)phenyl]propan-1-one
3-[4-(piperidin-1-yl)cyclohexyl]-1-[3-(trifluoromethyl)phenyl]propan-1-one
{"alternativeParents":["CHEMONTID:0000350","CHEMONTID:0004551","CHEMONTID:0000321","CHEMONTID:0003671","CHEMONTID:0002674","CHEMONTID:0000195","CHEMONTID:0002239","CHEMONTID:0004139","CHEMONTID:0001517","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0001027"],"directParent":"CHEMONTID:0004298","intermediateNodes":[...
{"wo":1}
null
InChI=1S/C22H20F5N3S/c23-18-7-2-8-19(24)17(18)6-3-13-31-21-29-28-20(30(21)16-4-1-5-16)14-9-11-15(12-10-14)22(25,26)27/h2,7-12,16H,1,3-6,13H2
BBVMOBMCCIVAFQ-UHFFFAOYSA-N
FC1=CC=CC(F)=C1CCCSC1=NN=C(N1C1CCC1)C1=CC=C(C=C1)C(F)(F)F
C22H20F5N3S
FC1=CC=CC(F)=C1CCCSC1=NN=C(N1C1CCC1)C1=CC=C(C=C1)C(F)(F)F
null
4-cyclobutyl-3-{[3-(2,6-difluorophenyl)propyl]sulfanyl}-5-[4-(trifluoromethyl)phenyl]-4H-1,2,4-triazole
null
null
null
InChI=1S/C27H33F4NS2/c1-5-7-9-24(20(4)8-6-2)34-26(32-22-13-10-19(3)11-14-22)16-17-33-25-15-12-21(18-23(25)28)27(29,30)31/h10-18,20,24H,5-9H2,1-4H3/b17-16+,32-26?
BBVRKKFFWPTJSH-ZWUXEYHCSA-N
CCCCC(SC(\C=C\SC1=C(F)C=C(C=C1)C(F)(F)F)=NC1=CC=C(C)C=C1)C(C)CCC
C27H33F4NS2
null
null
(2E)-3-{[2-fluoro-4-(trifluoromethyl)phenyl]sulfanyl}-1-[(4-methylnonan-5-yl)sulfanyl]-N-(4-methylphenyl)prop-2-en-1-imine
null
null
null
InChI=1S/C36H27N2OP/c39-40(32-24-14-5-15-25-32)37(30-20-10-3-11-21-30)35-26-33(28-16-6-1-7-17-28)34(29-18-8-2-9-19-29)27-36(35)38(40)31-22-12-4-13-23-31/h1-27H
BBVXDOUQUPRXTJ-UHFFFAOYSA-N
C1=CC=C(C=C1)C2=CC3=C(C=C2C4=CC=CC=C4)N(P(=O)(N3C5=CC=CC=C5)C6=CC=CC=C6)C7=CC=CC=C7
C36H27N2OP
C1=CC=C(C=C1)C2=CC3=C(C=C2C4=CC=CC=C4)N(P(=O)(N3C5=CC=CC=C5)C6=CC=CC=C6)C7=CC=CC=C7
1,2,3,5,6-pentakis-phenyl-1,3,2lambda5-benzodiazaphosphole 2-oxide
1,2,3,5,6-pentaphenyl-2,3-dihydro-1H-1,3,2λ⁵-benzodiazaphosphol-2-one
{"intermediateNodes":[],"alternativeParents":["CHEMONTID:0000419","CHEMONTID:0004139","CHEMONTID:0000400","CHEMONTID:0000278","CHEMONTID:0003940","CHEMONTID:0004150"],"substituents":["Terphenyl","Organophosphonic acid derivative","Azacycle","Organoheterocyclic compound","Organic nitrogen compound","Organic oxygen compo...
{"wo":1,"us":2}
null
InChI=1S/C10H10N2O2/c1-6(13)11-8-3-4-10-9(5-8)12-7(2)14-10/h3-5H,1-2H3,(H,11,13)
BBVZUZCKDOOBDC-UHFFFAOYSA-N
CC1=NC2=C(O1)C=CC(=C2)NC(=O)C
C10H10N2O2
CC1=NC2=C(O1)C=CC(=C2)NC(=O)C
N-(2-methyl-1,3-benzoxazol-5-yl)acetamide
N-(2-methyl-1,3-benzoxazol-5-yl)acetamide
{"alternativeParents":["CHEMONTID:0004506","CHEMONTID:0002448","CHEMONTID:0000083","CHEMONTID:0004144","CHEMONTID:0003922","CHEMONTID:0001663","CHEMONTID:0004140","CHEMONTID:0004139","CHEMONTID:0004557","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0001831"],"directParent":"CHEMONTID:0000302","intermediateNodes":[...
{"ep":1,"jp":1,"us":2,"wo":1}
null
InChI=1S/C15H14NO2.2C15H16N.Ir/c1-10-4-3-5-13(16-10)12-6-7-14-15(8-12)18-11(2)9-17-14;2*1-15(2,3)13-9-10-14(16-11-13)12-7-5-4-6-8-12;/h3-5,7-8,11H,9H2,1-2H3;2*4-7,9-11H,1-3H3;/q3*-1;+3
BBWAURFVQQTNGA-UHFFFAOYSA-N
CC1COC2=C(O1)C=C1C3=CC=CC(C)=[N]3[Ir+3]34([C-]5=CC=CC=C5C5=CC=C(C=[N]35)C(C)(C)C)([C-]3=CC=CC=C3C3=CC=C(C=[N]43)C(C)(C)C)[C-]1=C2 |c:4,12,15,21,23,28,40,42,47,58,t:8,10,19,26,30,38,45,49,(.06,13.88,;.77,12.65,;,11.31,;.78,9.98,;2.32,9.98,;3.09,11.32,;2.32,12.65,;4.64,11.32,;5.4,9.98,;6.95,9.98,;7.72,11.32,;9.26,11.32,;...
C45H46IrN3O2
null
null
null
null
null
null
InChI=1S/C20H27N3O5/c21-11-14-9-16(19-18(10-14)27-7-2-8-28-19)20(26)22-12-15-3-5-23(4-1-6-24)13-17(15)25/h9-10,15,17,24-25H,1-8,12-13H2,(H,22,26)/t15-,17+/m1/s1
BBWGGUCAZIJOLD-XELGSYHNSA-N
OCCCN1CC[C@H](CNC(=O)C2=C3OCCCOC3=CC(=C2)C#N)[C@@H](O)C1
C20H27N3O5
OCCCN1CCC(CNC(=O)C2=C3OCCCOC3=CC(=C2)C#N)C(O)C1
null
8-cyano-N-{[(3R,4R)-3-hydroxy-1-(3-hydroxypropyl)piperidin-4-yl]methyl}-3,4-dihydro-2H-1,5-benzodioxepine-6-carboxamide
null
null
null
InChI=1S/C25H21Cl5N4/c1-16(34-10-9-31-15-34)24(32-33(2)14-20-22(28)12-18(26)13-23(20)29)19-4-3-17(11-21(19)27)5-6-25(30)7-8-25/h3-4,9-13,15-16H,7-8,14H2,1-2H3
BBWGVCDVZUEAJV-UHFFFAOYSA-N
CC(N1C=CN=C1)C(=NN(C)CC1=C(Cl)C=C(Cl)C=C1Cl)C1=C(Cl)C=C(C=C1)C#CC1(Cl)CC1
C25H21Cl5N4
null
null
1-(1-{2-chloro-4-[2-(1-chlorocyclopropyl)ethynyl]phenyl}-1-{2-methyl-2-[(2,4,6-trichlorophenyl)methyl]hydrazin-1-ylidene}propan-2-yl)-1H-imidazole
null
null
null
InChI=1S/C13H15NO2/c1-9(2)14-7-6-10-8-11(13(15)16-3)4-5-12(10)14/h4-9H,1-3H3
BBWHVJUXDNMPGI-UHFFFAOYSA-N
CC(C)N1C=CC2=C1C=CC(=C2)C(=O)OC
C13H15NO2
CC(C)N1C=CC2=C1C=CC(=C2)C(=O)OC
methyl 1-propan-2-ylindole-5-carboxylate
methyl 1-(propan-2-yl)-1H-indole-5-carboxylate
{"alternativeParents":["CHEMONTID:0004197","CHEMONTID:0002497","CHEMONTID:0002257","CHEMONTID:0002448","CHEMONTID:0003416","CHEMONTID:0004144","CHEMONTID:0004139","CHEMONTID:0000323","CHEMONTID:0000278","CHEMONTID:0003940","CHEMONTID:0004150"],"directParent":"CHEMONTID:0002406","intermediateNodes":[],"kingdom":"CHEMONT...
{"cn":2,"ep":2,"jp":1,"tw":3,"us":2}
null
InChI=1S/C24H26ClN3O3/c1-7-14-8-9-16-15(10-14)11-24(4,5)17(12-26)18(16)19-20(31-23(30)13(2)3)21(25)27-28(6)22(19)29/h8-10,13H,7,11H2,1-6H3
BBWLEXIHFIOFIO-UHFFFAOYSA-N
CCC1=CC=C2C(CC(C)(C)C(C#N)=C2C2=C(OC(=O)C(C)C)C(Cl)=NN(C)C2=O)=C1
C24H26ClN3O3
null
null
3-chloro-5-(2-cyano-6-ethyl-3,3-dimethyl-3,4-dihydronaphthalen-1-yl)-1-methyl-6-oxo-1,6-dihydropyridazin-4-yl 2-methylpropanoate
null
null
null
InChI=1S/C24H21ClF4N4O3/c1-23(36-2,24(27,28)29)21(34)30-11-12-3-7-17(25)16(9-12)20-31-19(32-22(35)33-20)14-6-8-18(26)15(10-14)13-4-5-13/h3,6-10,13H,4-5,11H2,1-2H3,(H,30,34)(H,31,32,33,35)/t23-/m1/s1
BBWMGBXXBJHNOU-HSZRJFAPSA-N
C[C@@](C(=O)NCC1=CC(=C(C=C1)Cl)C2=NC(=NC(=O)N2)C3=CC(=C(C=C3)F)C4CC4)(C(F)(F)F)OC
C24H21ClF4N4O3
CC(C(=O)NCC1=CC(=C(C=C1)Cl)C2=NC(=NC(=O)N2)C3=CC(=C(C=C3)F)C4CC4)(C(F)(F)F)OC
(2R)-N-[[4-chloro-3-[4-(3-cyclopropyl-4-fluorophenyl)-6-oxo-1H-1,3,5-triazin-2-yl]phenyl]methyl]-3,3,3-trifluoro-2-methoxy-2-methylpropanamide
(2R)-N-({4-chloro-3-[6-(3-cyclopropyl-4-fluorophenyl)-4-oxo-1,4-dihydro-1,3,5-triazin-2-yl]phenyl}methyl)-3,3,3-trifluoro-2-methoxy-2-methylpropanamide
null
{"us":1}
null
InChI=1S/C16H15N3O7S/c1-9(2)18-15(21)14-13(8-17-18)26-27(23,24)19(16(14)22)11-5-4-6-12(7-11)25-10(3)20/h4-9H,1-3H3
BBWOLQUGEKZUBH-UHFFFAOYSA-N
CC(C)N1N=CC2=C(C1=O)C(=O)N(C1=CC(OC(C)=O)=CC=C1)[S](=O)(=O)O2
C16H15N3O7S
null
null
3-[2,2,4,5-tetraoxo-6-(propan-2-yl)-3H,4H,5H,6H-2λ⁶-pyridazino[4,5-e][1,2,3]oxathiazin-3-yl]phenyl acetate
null
null
null
InChI=1S/C22H23N3O10/c1-4-34-22(27)23-6-5-13-9-19(32-2)20(33-3)11-17(13)18(23)12-35-21(26)14-7-15(24(28)29)10-16(8-14)25(30)31/h7-11,18H,4-6,12H2,1-3H3/t18-/m1/s1
BBWRLDQIDCJGAD-GOSISDBHSA-N
CCOC(=O)N1CCC2=CC(OC)=C(OC)C=C2[C@H]1COC(=O)C1=CC(=CC(=C1)[N](=O)=O)[N](=O)=O
C22H23N3O10
CCOC(=O)N1CCC2=CC(OC)=C(OC)C=C2C1COC(=O)C1=CC(=CC(=C1)N(=O)=O)N(=O)=O
null
ethyl (1S)-1-[(3,5-dinitrobenzoyloxy)methyl]-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline-2-carboxylate
null
null
null
InChI=1S/C5H13O3PS2/c1-4-7-9(10,8-5-2)11-6-3/h4-5H2,1-3H3
BBWRUMQXGURWAR-UHFFFAOYSA-N
CCO[P](=S)(OCC)SOC
C5H13O3PS2
null
null
O,O-diethyl (methoxysulfanyl)phosphonothioate
null
null
null
InChI=1S/C58H40N2S/c1-57(2)50-34-38(28-31-44(50)45-32-30-40(35-51(45)57)60-53-24-12-14-26-55(53)61-56-27-15-13-25-54(56)60)59(37-16-4-3-5-17-37)39-29-33-46-43-20-8-11-23-49(43)58(52(46)36-39)47-21-9-6-18-41(47)42-19-7-10-22-48(42)58/h3-36H,1-2H3
BBWWHTXZICDWBW-UHFFFAOYSA-N
CC1(C)C2=CC(=CC=C2C2=CC=C(C=C12)N1C2=CC=CC=C2SC2=CC=CC=C12)N(C1=CC=CC=C1)C1=CC=C2C3=CC=CC=C3C3(C4=CC=CC=C4C4=CC=CC=C34)C2=C1
C58H40N2S
null
null
N-[9,9-dimethyl-7-(10H-phenothiazin-10-yl)-9H-fluoren-2-yl]-N-phenyl-9,9'-spirobi[fluoren]-2-amine
null
null
null
InChI=1S/C14H8ClF3INO/c15-11-7-9(14(16,17)18)4-5-12(11)20-13(21)8-2-1-3-10(19)6-8/h1-7H,(H,20,21)
BBXAFGKAOZQNQR-UHFFFAOYSA-N
FC(F)(F)C1=CC(Cl)=C(NC(=O)C2=CC(I)=CC=C2)C=C1
C14H8ClF3INO
C1=CC(=CC(=C1)I)C(=O)NC2=C(C=C(C=C2)C(F)(F)F)Cl
N-[2-chloro-4-(trifluoromethyl)phenyl]-3-iodobenzamide
N-[2-chloro-4-(trifluoromethyl)phenyl]-3-iodobenzamide
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InChI=1S/C19H24O6/c1-5-22-18(21)14-9-10-23-17-13(11-14)7-6-8-15(17)24-12-16(20)25-19(2,3)4/h6-8,11H,5,9-10,12H2,1-4H3
BBXCZNQWFQDOED-UHFFFAOYSA-N
CCOC(=O)C1=CC2=C(C(=CC=C2)OCC(=O)OC(C)(C)C)OCC1
C19H24O6
CCOC(=O)C1=CC2=C(C(=CC=C2)OCC(=O)OC(C)(C)C)OCC1
ethyl 9-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-2,3-dihydro-1-benzoxepine-4-carboxylate
ethyl 9-[2-(tert-butoxy)-2-oxoethoxy]-2,3-dihydro-1-benzoxepine-4-carboxylate
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{"ca":1,"ep":1,"wo":1}
null
InChI=1S/C25H38O5/c1-16-10-20(2,26)11-22-8-4-17-18-6-9-24(25(30-15-28-24)13-27-14-29-25)21(18,3)7-5-19(17)23(16,22)12-22/h16-19,26H,4-15H2,1-3H3/t16-,17-,18-,19-,20?,21-,22+,23+,24+,25?/m0/s1
BBXGYDCTUHUIFC-MIURDSQTSA-N
[H][C@@]12CC[C@@]3(OCOC33COCO3)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC[C@@]23C[C@@]12[C@@H](C)CC(C)(O)C3
C25H38O5
[H]C12CCC3(OCOC33COCO3)C1(C)CCC1([H])C2([H])CCC23CC12C(C)CC(C)(O)C3
null
(1''R,2''S,3'R,5''S,9''S,10''R,13''S,17''S)-5'',15'',17''-trimethyldispiro[bis([1,4]dioxolane)-2,2':3',6''-pentacyclo[11.4.1.0¹,¹³.0²,¹⁰.0⁵,⁹]octadecan]-15''-ol
null
null
null
InChI=1S/C28H31N7O4/c1-18(2)29-17-26(37)34(3)25-12-9-19(15-30-25)13-23(36)27-32-24(16-31-28(38)39-4)33-35(27)22-11-10-20-7-5-6-8-21(20)14-22/h5-12,14-15,18,29H,13,16-17H2,1-4H3,(H,31,38)
BBXHMYSGUXWCJO-UHFFFAOYSA-N
COC(=O)NCC1=NN(C(=N1)C(=O)CC1=CN=C(C=C1)N(C)C(=O)CNC(C)C)C1=CC2=C(C=CC=C2)C=C1
C28H31N7O4
null
null
methyl N-({5-[2-(6-{N-methyl-2-[(propan-2-yl)amino]acetamido}pyridin-3-yl)acetyl]-1-(naphthalen-2-yl)-1H-1,2,4-triazol-3-yl}methyl)carbamate
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