Datasets:
PatSnap
/
chemical-structure

Dataset card Data Studio Files
xet
 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/C19H15F4NO2/c20-10-18(25)26-9-8-14(19-16(22)2-1-3-17(19)23)15(11-24)12-4-6-13(21)7-5-12/h1-7,14-15H,8-10H2/t14-,15-/m0/s1
BKQZXRGVNCTDRI-PTTDRDKLSA-N
FCC(=O)OCC[C@@H]([C@@H](C#N)C1=CC=C(F)C=C1)C1=C(F)C=CC=C1F
C19H15F4NO2
null
null
(3S,4R)-4-cyano-3-(2,6-difluorophenyl)-4-(4-fluorophenyl)butyl 2-fluoroacetate
null
null
null
InChI=1S/C16H10F7N3O2S/c17-6-1-2-9(8(18)3-6)26-13(28)11-7(4-24-12(11)27)15(19,20)14-25-5-10(29-14)16(21,22)23/h1-3,5,7,11H,4H2,(H,24,27)(H,26,28)
BKRAHIRBPRYBJE-UHFFFAOYSA-N
FC1=CC(F)=C(NC(=O)C2C(CNC2=O)C(F)(F)C2=NC=C(S2)C(F)(F)F)C=C1
C16H10F7N3O2S
null
null
4-{difluoro[5-(trifluoromethyl)-1,3-thiazol-2-yl]methyl}-N-(2,4-difluorophenyl)-2-oxopyrrolidine-3-carboxamide
null
null
null
InChI=1S/C12H13NO2/c1-8-4-5-11(9(2)6-8)13-10(3)7-15-12(13)14/h4-7H,1-3H3
BKRBOEBPMKOVLU-UHFFFAOYSA-N
CC1=COC(=O)N1C1=C(C)C=C(C)C=C1
C12H13NO2
CC1=COC(=O)N1C1=C(C)C=C(C)C=C1
null
3-(2,4-dimethylphenyl)-4-methyl-2,3-dihydro-1,3-oxazol-2-one
null
null
null
InChI=1S/C17H12ClF5N6O/c1-2-7-29-15(13(30)9-5-6-24-12(8-9)16(18,19)20)25-14(28-29)10-3-4-11(27-26-10)17(21,22)23/h3-6,8H,2,7H2,1H3
BKRBTQXBHMSXJZ-UHFFFAOYSA-N
CCCN1N=C(N=C1C(=O)C1=CC=NC(=C1)C(F)(F)Cl)C1=CC=C(N=N1)C(F)(F)F
C17H12ClF5N6O
CCCN1N=C(N=C1C(=O)C1=CC=NC(=C1)C(F)(F)Cl)C1=CC=C(N=N1)C(F)(F)F
null
3-{5-[2-(chlorodifluoromethyl)pyridine-4-carbonyl]-1-propyl-1H-1,2,4-triazol-3-yl}-6-(trifluoromethyl)pyridazine
null
null
null
InChI=1S/C33H33NO4/c1-38-32(28-14-6-3-7-15-28)33(37)34(22-10-13-25-11-4-2-5-12-25)24-26-18-20-27(21-19-26)30-17-9-8-16-29(30)23-31(35)36/h2-9,11-12,14-21,32H,10,13,22-24H2,1H3,(H,35,36)
BKRCDSGCGMYUAC-UHFFFAOYSA-N
COC(C(=O)N(CCCC1=CC=CC=C1)CC1=CC=C(C=C1)C1=C(CC(O)=O)C=CC=C1)C1=CC=CC=C1
C33H33NO4
COC(C1=CC=CC=C1)C(=O)N(CCCC2=CC=CC=C2)CC3=CC=C(C=C3)C4=CC=CC=C4CC(=O)O
2-[2-[4-[[(2-methoxy-2-phenylacetyl)-(3-phenylpropyl)amino]methyl]phenyl]phenyl]acetic acid
2-(4'-{[2-methoxy-2-phenyl-N-(3-phenylpropyl)acetamido]methyl}-[1,1'-biphenyl]-2-yl)acetic acid
{"alternativeparents":["CHEMONTID:0002363","CHEMONTID:0002542","CHEMONTID:0001664","CHEMONTID:0001137","CHEMONTID:0001167","CHEMONTID:0001205","CHEMONTID:0000278","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0001831"],"class":"CHEMONTID:0002279","directparent":"CHEMONTID:0000041","intermediatenodes":[],"kingdom":...
{"ep":3,"jp":1,"us":4}
null
InChI=1S/C26H32N8O7/c1-32-16(35)11-17(32)40-26(39)33-9-7-13(8-10-33)3-2-4-15-30-22(27)18-23(31-15)34(12-28-18)25-20(37)19(36)21(41-25)24(38)29-14-5-6-14/h12-14,17,19-21,25,36-37H,3,5-11H2,1H3,(H,29,38)(H2,27,30,31)/t17?,19-,20+,21-,25+/m0/s1
BKRDQQOSLSILDS-NROJUTCQSA-N
CN1C(CC1=O)OC(=O)N1CCC(CC#CC2=NC(N)=C3N=CN([C@@H]4O[C@@H]([C@@H](O)[C@H]4O)C(=O)NC4CC4)C3=N2)CC1
C26H32N8O7
CN1C(CC1=O)OC(=O)N1CCC(CC#CC2=NC(N)=C3N=CN(C4OC(C(O)C4O)C(=O)NC4CC4)C3=N2)CC1
(1-methyl-4-oxoazetidin-2-yl) 4-[3-[6-amino-9-[(2R,3R,4S,5S)-5-(cyclopropylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]prop-2-ynyl]piperidine-1-carboxylate
1-methyl-4-oxoazetidin-2-yl 4-(3-{6-amino-9-[(2R,3R,4S,5S)-5-(cyclopropylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]-9H-purin-2-yl}prop-2-yn-1-yl)piperidine-1-carboxylate
null
null
null
InChI=1S/C30H36O3Si/c1-30(2,3)29-21-34(26-15-11-23(31-4)12-16-26,27-17-13-24(32-5)14-18-27)19-7-8-22-9-10-25(33-6)20-28(22)29/h9-18,20-21H,7-8,19H2,1-6H3/b29-21+
BKRGGGXCKZQJKW-XHLNEMQHSA-N
COC1=CC=C(C=C1)[Si]1(CCCC2=CC=C(OC)C=C2\C(=C/1)C(C)(C)C)C1=CC=C(OC)C=C1
C30H36O3Si
COC1=CC=C(C=C1)[Si]1(CCCC2=CC=C(OC)C=C2C(=C1)C(C)(C)C)C1=CC=C(OC)C=C1
null
1-tert-butyl-9-methoxy-3,3-bis(4-methoxyphenyl)-3,4,5,6-tetrahydro-3-benzosilocine
null
null
null
InChI=1S/C20H19N/c21-13-2-1-4-14-7-8-17-10-9-15-5-3-6-16-11-12-18(14)20(17)19(15)16/h3,5-12H,1-2,4,13,21H2
BKRIEFUMDWSFKX-UHFFFAOYSA-N
C1=CC2=C3C(=C1)C=CC4=C(C=CC(=C43)C=C2)CCCCN
C20H19N
C1=CC2=C3C(=C1)C=CC4=C(C=CC(=C43)C=C2)CCCCN
4-pyren-1-ylbutan-1-amine
4-(pyren-1-yl)butan-1-amine
{"intermediateNodes":[],"alternativeParents":["CHEMONTID:0000025","CHEMONTID:0000023","CHEMONTID:0003899","CHEMONTID:0000469","CHEMONTID:0004150"],"substituents":["Pyrene","Phenanthrene","Naphthalene","Aralkylamine","Organic nitrogen compound","Hydrocarbon derivative","Primary amine","Organonitrogen compound","Primary ...
{"wo":5,"ep":1,"us":2}
null
InChI=1S/C24H48N4O6.Cs/c1-13-29-16-4-26-7-19-32-21-9-27-5-17-30-14-2-25(1)3-15-31-18-6-28(10-22-33-20-8-26)12-24-34-23-11-27;/h1-24H2;/q;+1
BKRJVUCNQRTSCG-UHFFFAOYSA-N
[Cs+]123456789[N]%10%11CC[O]1CC[N]21CC[O]3CC[N]4(CC[O]5CC%10)CC[O]6CC[N]7(CC[O]8CC%11)CC[O]9CC1
C24H48CsN4O6
null
null
null
null
null
null
InChI=1S/C83H136N26O30S/c1-10-38(5)65(81(136)103-50(21-28-63(118)119)74(129)100-47(17-24-58(88)112)73(128)99-46(16-23-57(87)111)72(127)98-45(15-22-56(86)110)70(125)92-34-61(115)96-54(32-64(120)121)79(134)104-51(83(138)139)19-26-60(90)114)109-76(131)48(18-25-59(89)113)101-78(133)53(31-43-33-91-36-93-43)106-80(135)55(35-...
BKROYKVSAAGHRT-OEOSGGRNSA-N
CC[C@H](C)[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](C)N)C(=O)N[C@@H](CS)C(=O)N[C@@H](CC1=CN=CN1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)NCC(=O)N[C@@H](CC(O)=O...
C83H136N26O30S
null
null
(4S)-4-[(2S,3S)-2-[(2S)-2-[(2S)-2-[(2R)-2-[(2S,3S)-2-[(2S)-6-amino-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-aminopropanamido]propanamido]-4-methylpentanamido]-4-carboxybutanamido]propanamido]hexanamido]-3-methylpentanamido]-3-sulfanylpropanamido]-3-(1H-imidazol-5-yl)propanamido]-4-carbamoylbutanamido]-3-methylpentanam...
null
null
null
InChI=1S/C16H12F3N3O4S3/c1-2-29(25,26)15-14(21-9-27-15)12-4-3-10(8-20-12)22-6-5-11(7-13(22)23)28(24)16(17,18)19/h3-9H,2H2,1H3
BKRSSQCBKSRECV-UHFFFAOYSA-N
CC[S](=O)(=O)C1=C(N=CS1)C1=CC=C(C=N1)N1C=CC(=CC1=O)[S](=O)C(F)(F)F
C16H12F3N3O4S3
null
null
6'-[5-(ethanesulfonyl)-1,3-thiazol-4-yl]-4-trifluoromethanesulfinyl-2H-[1,3'-bipyridin]-2-one
null
null
null
InChI=1S/C19H30N2O7S/c1-5-6-7-8-9-10-15-20(18(22)27-19(2,3)4)28-29(25,26)17-13-11-16(12-14-17)21(23)24/h11-14H,5-10,15H2,1-4H3
BKRUWGKEWGBMPF-UHFFFAOYSA-N
CCCCCCCCN(O[S](=O)(=O)C1=CC=C(C=C1)[N](=O)=O)C(=O)OC(C)(C)C
C19H30N2O7S
null
null
tert-butyl N-[(4-nitrobenzenesulfonyl)oxy]-N-octylcarbamate
null
null
null
InChI=1S/C16H22N2O6/c1-4-23-15(19)14(16(20)24-5-2)9-10-17(3)12-7-6-8-13(11-12)18(21)22/h6-8,11,14H,4-5,9-10H2,1-3H3
BKRUWVCDCJWMJX-UHFFFAOYSA-N
CCOC(=O)C(CCN(C)C1=CC(=CC=C1)[N](=O)=O)C(=O)OCC
C16H22N2O6
null
null
1,3-diethyl 2-{2-[methyl(3-nitrophenyl)amino]ethyl}propanedioate
null
null
null
InChI=1S/C17H17BrN6O3/c1-10-7-12(8-19-26)11(2)20-16(10)27-9-13-14(18)5-4-6-15(13)24-17(25)23(3)21-22-24/h4-8,26H,9H2,1-3H3
BKRVELAAWWDOOX-UHFFFAOYSA-N
CN1N=NN(C1=O)C1=C(COC2=C(C)C=C(C=NO)C(C)=N2)C(Br)=CC=C1
C17H17BrN6O3
null
null
1-{3-bromo-2-[({5-[(hydroxyimino)methyl]-3,6-dimethylpyridin-2-yl}oxy)methyl]phenyl}-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C49H28BrNO/c50-42-19-10-20-45-47(42)37-28-30(22-26-44(37)52-45)29-21-25-43-36(27-29)34-23-24-41-46(48(34)51(43)31-11-2-1-3-12-31)35-15-6-9-18-40(35)49(41)38-16-7-4-13-32(38)33-14-5-8-17-39(33)49/h1-28H
BKRZYROLCOQKJX-UHFFFAOYSA-N
C1=CC=C(C=C1)N2C3=C(C=C(C=C3)C4=CC5=C(C=C4)OC6=C5C(=CC=C6)Br)C7=C2C8=C(C=C7)C9(C1=CC=CC=C1C1=CC=CC=C19)C1=CC=CC=C18
C49H28BrNO
C1=CC=C(C=C1)N2C3=C(C=C(C=C3)C4=CC5=C(C=C4)OC6=C5C(=CC=C6)Br)C7=C2C8=C(C=C7)C9(C1=CC=CC=C1C1=CC=CC=C19)C1=CC=CC=C18
3'-(9-bromodibenzofuran-2-yl)-12'-phenylspiro[fluorene-9,7'-indeno[1,2-a]carbazole]
3'-{13-bromo-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaen-4-yl}-12'-phenyl-12'H-spiro[fluorene-9,7'-indeno[1,2-a]carbazole]
null
null
null
InChI=1S/C10H5BrCl2F3N3O3S/c1-19-9(22-10(15)16)5(11)7(18-19)6-4(14)2-3(12)8(17-6)23(13,20)21/h2,10H,1H3
BKSFCEKSMZIFTN-UHFFFAOYSA-N
CN1N=C(C(Br)=C1OC(F)F)C1=C(F)C=C(Cl)C(=N1)[S](Cl)(=O)=O
C10H5BrCl2F3N3O3S
null
null
6-[4-bromo-5-(difluoromethoxy)-1-methyl-1H-pyrazol-3-yl]-3-chloro-5-fluoropyridine-2-sulfonyl chloride
null
null
null
InChI=1S/C19H16F5N5O4S/c1-29(2)34(30,31)14-5-6-15(33-12-4-3-7-25-8-12)28-17(14)13-9-27-16(10-26-13)32-11-18(20,21)19(22,23)24/h3-10H,11H2,1-2H3
BKSFZEURMIMBQD-UHFFFAOYSA-N
CN(C)[S](=O)(=O)C1=C(N=C(OC2=CN=CC=C2)C=C1)C1=NC=C(OCC(F)(F)C(F)(F)F)N=C1
C19H16F5N5O4S
null
null
N,N-dimethyl-2-[5-(2,2,3,3,3-pentafluoropropoxy)pyrazin-2-yl]-6-(pyridin-3-yloxy)pyridine-3-sulfonamide
null
null
null
InChI=1S/C25H33F3N8O7S/c26-25(27,28)44-12-17-23(43)34-14(7-4-8-31-24(29)30)20(40)32-11-18(37)33-16(10-19(38)39)22(42)35-15(21(41)36-17)9-13-5-2-1-3-6-13/h1-3,5-6,14-17H,4,7-12H2,(H,32,40)(H,33,37)(H,34,43)(H,35,42)(H,36,41)(H,38,39)(H4,29,30,31)/t14-,15+,16-,17-/m0/s1/i26-1
BKSGMSRKSXOXGQ-QZSFSVHKSA-N
NC(=N)NCCC[C@@H]1NC(=O)[C@H](CSC(F)(F)[18F])NC(=O)[C@@H](CC2=CC=CC=C2)NC(=O)[C@H](CC(O)=O)NC(=O)CNC1=O
C25H33F3N8O7S
null
null
2-[(2S,5R,8R,11S)-5-benzyl-11-(3-carbamimidamidopropyl)-8-({[(¹⁸F)fluorodifluoromethyl]sulfanyl}methyl)-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentaazacyclopentadecan-2-yl]acetic acid
null
null
null
InChI=1S/C16H16Cl2FN5Si/c1-25(5-2-6-25)9-21-15-13(11-7-10(17)3-4-12(11)19)14(18)23-16-20-8-22-24(15)16/h3-4,7-8,21H,2,5-6,9H2,1H3
BKSJCRFKZZVWRK-UHFFFAOYSA-N
C[Si]1(CNC2=C(C(Cl)=NC3=NC=NN23)C2=C(F)C=CC(Cl)=C2)CCC1
C16H16Cl2FN5Si
null
null
5-chloro-6-(5-chloro-2-fluorophenyl)-N-[(1-methylsiletan-1-yl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
null
null
null
InChI=1S/C29H46N2O7/c1-19(2)16-22-23(37-29(8,9)31(22)27(34)38-28(5,6)7)17-30(24(20(3)4)25(32)35-10)26(33)36-18-21-14-12-11-13-15-21/h11-15,19-20,22-24H,16-18H2,1-10H3/t22-,23+,24-/m0/s1
BKSLTFVQWGHBJQ-VXNXHJTFSA-N
COC(=O)[C@H](C(C)C)N(C[C@H]1OC(C)(C)N([C@H]1CC(C)C)C(=O)OC(C)(C)C)C(=O)OCC1=CC=CC=C1
C29H46N2O7
COC(=O)C(C(C)C)N(CC1OC(C)(C)N(C1CC(C)C)C(=O)OC(C)(C)C)C(=O)OCC1=CC=CC=C1
null
tert-butyl (4S,5R)-5-({[(benzyloxy)carbonyl][(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]amino}methyl)-2,2-dimethyl-4-(2-methylpropyl)-1,3-oxazolidine-3-carboxylate
null
null
null
InChI=1S/C17H19N3O.C2H4O2/c1-13-5-7-14(8-6-13)20(12-17-18-9-10-19-17)15-3-2-4-16(21)11-15;1-2(3)4/h2-8,11,21H,9-10,12H2,1H3,(H,18,19);1H3,(H,3,4)
BKSNZPUAZBUONA-UHFFFAOYSA-N
CC(O)=O.CC1=CC=C(C=C1)N(CC1=NCCN1)C1=CC(O)=CC=C1
C19H23N3O3
CC1=CC=C(C=C1)N(CC2=NCCN2)C3=CC(=CC=C3)O.CC(=O)O
acetic acid;3-[N-(4,5-dihydro-1H-imidazol-2-ylmethyl)-4-methylanilino]phenol
3-{[(4,5-dihydro-1H-imidazol-2-yl)methyl](4-methylphenyl)amino}phenol; acetic acid
{"alternativeparents":["CHEMONTID:0004655","CHEMONTID:0003964","CHEMONTID:0000284","CHEMONTID:0004646","CHEMONTID:0004647","CHEMONTID:0003886","CHEMONTID:0000079","CHEMONTID:0003633","CHEMONTID:0001137","CHEMONTID:0004139","CHEMONTID:0001205","CHEMONTID:0003152","CHEMONTID:0001045","CHEMONTID:0004150","CHEMONTID:000394...
null
null
InChI=1S/C15H30O2/c1-4-6-7-8-9-10-11-12-13-15(17-3)14(16)5-2/h15H,4-13H2,1-3H3
BKSOXDKFSCPLHE-UHFFFAOYSA-N
CCCCCCCCCCC(C(=O)CC)OC
C15H30O2
CCCCCCCCCCC(C(=O)CC)OC
4-methoxytetradecan-3-one
4-methoxytetradecan-3-one
{"alternativeParents":["CHEMONTID:0000118","CHEMONTID:0001167","CHEMONTID:0003940","CHEMONTID:0004150"],"directParent":"CHEMONTID:0001540","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecularFramework":"Aliphatic acyclic compounds","subclass":"CHEMONTID:0000011","substituents":["Monosaccharide","Ketone","Eth...
null
null
InChI=1S/C17H15N5O3S/c1-26(23,24)12-6-4-11(5-7-12)9-22-10-19-15-14(13-3-2-8-25-13)20-17(18)21-16(15)22/h2-8,10H,9H2,1H3,(H2,18,20,21)
BKSPAXUSQQHIDF-UHFFFAOYSA-N
CS(=O)(=O)C1=CC=C(C=C1)CN2C=NC3=C(N=C(N=C32)N)C4=CC=CO4
C17H15N5O3S
CS(=O)(=O)C1=CC=C(C=C1)CN2C=NC3=C(N=C(N=C32)N)C4=CC=CO4
6-(furan-2-yl)-9-[(4-methylsulfonylphenyl)methyl]purin-2-amine
6-(furan-2-yl)-9-[(4-methanesulfonylphenyl)methyl]-9H-purin-2-amine
{"intermediateNodes":[],"alternativeParents":["CHEMONTID:0004233","CHEMONTID:0001262","CHEMONTID:0002311","CHEMONTID:0000505","CHEMONTID:0004144","CHEMONTID:0000076","CHEMONTID:0004140","CHEMONTID:0004139","CHEMONTID:0002450","CHEMONTID:0000323","CHEMONTID:0003940","CHEMONTID:0004150"],"substituents":["Benzenesulfonyl ...
{"us":3}
null
InChI=1S/C44H65N13O12/c1-23(2)16-30(40(65)49-21-36(60)61)53-35(59)20-48-39(64)29(13-14-34(46)58)54-42(67)31(17-27-10-7-6-8-11-27)56-38(63)25(4)51-43(68)33-12-9-15-57(33)44(69)26(5)52-41(66)32(55-37(62)24(3)45)18-28-19-47-22-50-28/h6-8,10-11,19,22-26,29-33H,9,12-18,20-21,45H2,1-5H3,(H2,46,58)(H,47,50)(H,48,64)(H,49,65)(...
BKSRARWSRCFGPM-IURXBHFUSA-N
CC(C)C[C@H](NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](C)NC(=O)[C@H](CC1=CN=CN1)NC(=O)[C@H](C)N)C(=O)NCC(O)=O
C44H65N13O12
null
null
2-[(2S)-2-{2-[(2S)-2-[(2S)-2-[(2S)-2-{[(2S)-1-[(2S)-2-[(2S)-2-[(2S)-2-aminopropanamido]-3-(1H-imidazol-5-yl)propanamido]propanoyl]pyrrolidin-2-yl]formamido}propanamido]-3-phenylpropanamido]-4-carbamoylbutanamido]acetamido}-4-methylpentanamido]acetic acid
null
null
null
InChI=1S/C18H15F3N2O4S2/c1-28-9-2-4-10(5-3-9)29(26,27)23-18(25)16-12(8-22-17(16)24)11-6-14(20)15(21)7-13(11)19/h2-7,12,16H,8H2,1H3,(H,22,24)(H,23,25)
BKSVLNKLJXATGL-UHFFFAOYSA-N
CSC1=CC=C(C=C1)[S](=O)(=O)NC(=O)C1C(CNC1=O)C1=C(F)C=C(F)C(F)=C1
C18H15F3N2O4S2
null
null
N-[4-(methylsulfanyl)benzenesulfonyl]-2-oxo-4-(2,4,5-trifluorophenyl)pyrrolidine-3-carboxamide
null
null
null
InChI=1S/C19H14N4O7/c1-9-13-7-11(22(27)28)3-5-15(13)20-18(25)17(9)19(26)21-16-6-4-12(23(29)30)8-14(16)10(2)24/h3-8H,1-2H3,(H,20,25)(H,21,26)
BKSVOCCGFQKZMJ-UHFFFAOYSA-N
CC(=O)C1=C(NC(=O)C2=C(C)C3=CC(=CC=C3NC2=O)[N](=O)=O)C=CC(=C1)[N](=O)=O
C19H14N4O7
CC(=O)C1=C(NC(=O)C2=C(C)C3=CC(=CC=C3NC2=O)N(=O)=O)C=CC(=C1)N(=O)=O
null
N-(2-acetyl-4-nitrophenyl)-4-methyl-6-nitro-2-oxo-1,2-dihydroquinoline-3-carboxamide
null
null
null
InChI=1S/C23H23F3N4OS/c1-22(20(31)27-21-30(22)18-7-2-3-8-19(18)32-21)9-10-28-11-13-29(14-12-28)17-6-4-5-16(15-17)23(24,25)26/h2-8,15H,9-14H2,1H3
BKTGNXBMOCKCDM-UHFFFAOYSA-N
CC1(C(=O)N=C2N1C3=CC=CC=C3S2)CCN4CCN(CC4)C5=CC=CC(=C5)C(F)(F)F
C23H23F3N4OS
CC1(C(=O)N=C2N1C3=CC=CC=C3S2)CCN4CCN(CC4)C5=CC=CC(=C5)C(F)(F)F
1-methyl-1-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]imidazo[2,1-b][1,3]benzothiazol-2-one
3-methyl-3-(2-{4-[3-(trifluoromethyl)phenyl]piperazin-1-yl}ethyl)-7-thia-2,5-diazatricyclo[6.4.0.0²,⁶]dodeca-1(12),5,8,10-tetraen-4-one
{"alternativeParents":["CHEMONTID:0003359","CHEMONTID:0004551","CHEMONTID:0000060","CHEMONTID:0000311","CHEMONTID:0000284","CHEMONTID:0004631","CHEMONTID:0003901","CHEMONTID:0003357","CHEMONTID:0001402","CHEMONTID:0000095","CHEMONTID:0002239","CHEMONTID:0003091","CHEMONTID:0001232","CHEMONTID:0004139","CHEMONTID:000363...
null
null
InChI=1S/C45H33N3O/c1-45(2)35-17-7-10-20-39(35)48(40-21-11-8-18-36(40)45)31-24-26-38-34(28-31)33-16-6-9-19-37(33)47(38)32-25-27-42-44(29-32)49-43-23-13-12-22-41(43)46(42)30-14-4-3-5-15-30/h3-29H,1-2H3
BKTLXLXLHDHDFG-UHFFFAOYSA-N
CC1(C)C2=CC=CC=C2N(C2=CC=C3N(C4=CC=CC=C4C3=C2)C2=CC=C3N(C4=CC=CC=C4)C4=CC=CC=C4OC3=C2)C2=CC=CC=C12
C45H33N3O
CC1(C)C2=CC=CC=C2N(C2=CC=C3N(C4=CC=CC=C4C3=C2)C2=CC=C3N(C4=CC=CC=C4)C4=CC=CC=C4OC3=C2)C2=CC=CC=C12
null
3-[3-(9,9-dimethyl-9,10-dihydroacridin-10-yl)-9H-carbazol-9-yl]-10-phenyl-10H-phenoxazine
null
null
null
InChI=1S/C24H30FN3O3/c1-24(2,3)31-23(29)27-12-13-28(30-15-14-27)22-16-20(17-8-10-18(25)11-9-17)19-6-4-5-7-21(19)26-22/h8-11,16H,4-7,12-15H2,1-3H3
BKTNPZISOKVSLB-UHFFFAOYSA-N
CC(C)(C)OC(=O)N1CCON(CC1)C1=CC(C2=CC=C(F)C=C2)=C2CCCCC2=N1
C24H30FN3O3
null
null
tert-butyl 2-[4-(4-fluorophenyl)-5,6,7,8-tetrahydroquinolin-2-yl]-1,2,5-oxadiazepane-5-carboxylate
null
null
null
InChI=1S/C12H14F3NO2/c1-8(7-11(17)18-2)16-10-5-3-9(4-6-10)12(13,14)15/h3-6,8,16H,7H2,1-2H3/t8-/m1/s1
BKTOANSQFGZNTH-MRVPVSSYSA-N
C[C@H](CC(=O)OC)NC1=CC=C(C=C1)C(F)(F)F
C12H14F3NO2
CC(CC(=O)OC)NC1=CC=C(C=C1)C(F)(F)F
methyl (3R)-3-[4-(trifluoromethyl)anilino]butanoate
methyl (3R)-3-{[4-(trifluoromethyl)phenyl]amino}butanoate
{"intermediateNodes":["CHEMONTID:0000347"],"alternativeParents":["CHEMONTID:0004551","CHEMONTID:0003924","CHEMONTID:0000284","CHEMONTID:0002458","CHEMONTID:0003417","CHEMONTID:0003416","CHEMONTID:0001137","CHEMONTID:0001517","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0001831","CHEMONTID:0001027"],"substituents"...
{"wo":1,"ep":2}
null
InChI=1S/C30H28F3N3O3/c1-36(11-12-37)22-13-23-24(14-22)28(38)27-19(15-34)16-35-17-25(27)39-29(28,26(23)18-5-3-2-4-6-18)20-7-9-21(10-8-20)30(31,32)33/h2-10,16-17,22-24,26,37-38H,11-14H2,1H3/t22?,23-,24+,26+,28+,29-/m0/s1
BKTPMZMPOOGASU-QPEUKAGJSA-N
[H][C@]12CC(C[C@@]1([H])[C@@]1(O)C3=C(C=NC=C3O[C@]1([C@@H]2C1=CC=CC=C1)C1=CC=C(C=C1)C(F)(F)F)C#N)N(C)CCO
C30H28F3N3O3
[H]C12CC(CC1([H])C1(O)C3=C(C=NC=C3OC1(C2C1=CC=CC=C1)C1=CC=C(C=C1)C(F)(F)F)C#N)N(C)CCO
null
(1R,9R,10S,11S,15R)-1-hydroxy-13-[(2-hydroxyethyl)(methyl)amino]-10-phenyl-9-[4-(trifluoromethyl)phenyl]-8-oxa-5-azatetracyclo[7.6.0.0²,⁷.0¹¹,¹⁵]pentadeca-2,4,6-triene-3-carbonitrile
null
null
null
InChI=1S/C19H16F3N3O3S/c1-3-29(27,28)15-10-5-4-9-14(15)16-18(26)23-17(25(2)24-16)12-7-6-8-13(11-12)19(20,21)22/h4-11H,3H2,1-2H3
BKTQAPGENUQNQQ-UHFFFAOYSA-N
CC[S](=O)(=O)C1=C(C=CC=C1)C1=NN(C)C(=NC1=O)C1=CC(=CC=C1)C(F)(F)F
C19H16F3N3O3S
null
null
6-[2-(ethanesulfonyl)phenyl]-2-methyl-3-[3-(trifluoromethyl)phenyl]-2,5-dihydro-1,2,4-triazin-5-one
null
null
null
InChI=1S/C14H7Br2IN2O3/c15-8-6-18-14(19-7-8)20-10-3-1-2-9(17)13(10)22-12-5-4-11(16)21-12/h1-7H
BKTQQBFHBGIMKD-UHFFFAOYSA-N
BrC1=CC=C(OC2=C(OC3=NC=C(Br)C=N3)C=CC=C2I)O1
C14H7Br2IN2O3
null
null
5-bromo-2-{2-[(5-bromofuran-2-yl)oxy]-3-iodophenoxy}pyrimidine
null
null
null
InChI=1S/C30H43Cl2N3O3/c1-6-10-35(11-7-2)29(36)23-12-21(5)13-24(17-23)30(37)38-28(19-34-9-8-20(3)4)27(33)16-22-14-25(31)18-26(32)15-22/h12-15,17-18,20,27-28,34H,6-11,16,19,33H2,1-5H3/t27-,28+/m0/s1
BKTUZYZHKLRLLE-WUFINQPMSA-N
CCCN(CCC)C(=O)C1=CC(=CC(=C1)C)C(=O)O[C@H](CNCCC(C)C)[C@H](CC2=CC(=CC(=C2)Cl)Cl)N
C30H43Cl2N3O3
CCCN(CCC)C(=O)C1=CC(=CC(=C1)C)C(=O)OC(CNCCC(C)C)C(CC2=CC(=CC(=C2)Cl)Cl)N
[(2R,3S)-3-amino-4-(3,5-dichlorophenyl)-1-(3-methylbutylamino)butan-2-yl] 3-(dipropylcarbamoyl)-5-methylbenzoate
(2R,3S)-3-amino-4-(3,5-dichlorophenyl)-1-[(3-methylbutyl)amino]butan-2-yl 3-(dipropylcarbamoyl)-5-methylbenzoate
null
null
null
InChI=1S/C11H19N/c1-8-2-3-9-6-12-5-4-10(7-12)11(8)9/h8-11H,2-7H2,1H3
BKUDINHLXUUUBJ-UHFFFAOYSA-N
CC1CCC2C1C3CCN(C2)C3
C11H19N
CC1CCC2C1C3CCN(C2)C3
3-methyl-8-azatricyclo[6.2.1.02,6]undecane
3-methyl-8-azatricyclo[6.2.1.0²,⁶]undecane
{"intermediateNodes":[],"alternativeParents":["CHEMONTID:0000307","CHEMONTID:0000195","CHEMONTID:0003449","CHEMONTID:0002239","CHEMONTID:0004139","CHEMONTID:0004557","CHEMONTID:0004150"],"substituents":["11-noriridane monoterpenoid","Azepane","N-alkylpyrrolidine","Piperidine","Pyrrolidine","Tertiary aliphatic amine","T...
null
null
InChI=1S/C29H25N3O5S3/c1-15-24(31-28(35)37-16(2)17-7-5-4-6-8-17)25(40-32-15)23-13-22-21(39-23)12-20(38-22)18-11-19(36-3)26(30-14-18)29(9-10-29)27(33)34/h4-8,11-14,16H,9-10H2,1-3H3,(H,31,35)(H,33,34)/t16-/m1/s1
BKUDNIYUUMUFTP-MRXNPFEDSA-N
CC1=NSC(=C1NC(=O)O[C@H](C)C2=CC=CC=C2)C3=CC4=C(S3)C=C(S4)C5=CC(=C(N=C5)C6(CC6)C(=O)O)OC
C29H25N3O5S3
CC1=NSC(=C1NC(=O)OC(C)C2=CC=CC=C2)C3=CC4=C(S3)C=C(S4)C5=CC(=C(N=C5)C6(CC6)C(=O)O)OC
1-[3-methoxy-5-[5-[3-methyl-4-[[(1R)-1-phenylethoxy]carbonylamino]-1,2-thiazol-5-yl]thieno[3,2-b]thiophen-2-yl]-2-pyridinyl]cyclopropane-1-carboxylic acid
1-(3-methoxy-5-{5-[3-methyl-4-({[(1R)-1-phenylethoxy]carbonyl}amino)-1,2-thiazol-5-yl]thieno[3,2-b]thiophen-2-yl}pyridin-2-yl)cyclopropane-1-carboxylic acid
{"intermediateNodes":[],"alternativeParents":["CHEMONTID:0004193","CHEMONTID:0003482","CHEMONTID:0000128","CHEMONTID:0000089","CHEMONTID:0002525","CHEMONTID:0000095","CHEMONTID:0004144","CHEMONTID:0001162","CHEMONTID:0001137","CHEMONTID:0001205","CHEMONTID:0004139","CHEMONTID:0000278","CHEMONTID:0003940","CHEMONTID:000...
{"wo":1,"us":1}
null
InChI=1S/C24H25ClN4O4/c1-24(5-6-24)33-23(30)29-11-16-13-31-14-17(12-29)22(16)32-21-9-18(4-7-27-21)28-20-3-2-15(10-26)8-19(20)25/h2-4,7-9,16-17,22H,5-6,11-14H2,1H3,(H,27,28)/t16-,17+,22+
BKUIKDHYYOXPCX-YPGOJHLTSA-N
[H][C@]12COC[C@]([H])(CN(C1)C(=O)OC1(C)CC1)[C@H]2OC1=CC(NC2=C(Cl)C=C(C=C2)C#N)=CC=N1
C24H25ClN4O4
[H]C12COCC([H])(CN(C1)C(=O)OC1(C)CC1)C2OC1=CC(NC2=C(Cl)C=C(C=C2)C#N)=CC=N1
null
1-methylcyclopropyl (1R,5S,9r)-9-({4-[(2-chloro-4-cyanophenyl)amino]pyridin-2-yl}oxy)-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate
null
null
null
InChI=1S/C26H40OS2/c1-19(2)11-9-12-20(3)13-10-14-21(4)15-16-28-26(7,8)29-24-17-22(5)25(27)23(6)18-24/h11,13,15,17-18,27H,9-10,12,14,16H2,1-8H3
BKUIQYANYGLSBQ-UHFFFAOYSA-N
CC(C)=CCCC(C)=CCCC(C)=CCSC(C)(C)SC1=CC(C)=C(O)C(C)=C1
C26H40OS2
CC1=CC(=CC(=C1O)C)SC(C)(C)SCC=C(C)CCC=C(C)CCC=C(C)C
2,6-dimethyl-4-[2-(3,7,11-trimethyldodeca-2,6,10-trienylsulfanyl)propan-2-ylsulfanyl]phenol
2,6-dimethyl-4-({2-[(3,7,11-trimethyldodeca-2,6,10-trien-1-yl)sulfanyl]propan-2-yl}sulfanyl)phenol
{"alternativeparents":["CHEMONTID:0004209","CHEMONTID:0002359","CHEMONTID:0001274","CHEMONTID:0002133","CHEMONTID:0003863","CHEMONTID:0003260","CHEMONTID:0003862","CHEMONTID:0000323","CHEMONTID:0004150"],"class":"CHEMONTID:0000259","directparent":"CHEMONTID:0001550","intermediatenodes":[],"kingdom":"CHEMONTID:0000000",...
{"ep":2,"us":1}
null
InChI=1S/C21H18ClFN6O3/c1-4-13-6-5-7-17(29-21(30)27(2)25-26-29)15(13)11-32-18-9-8-14(10-16(18)22)28-12-24-20(31-3)19(28)23/h4-10,12H,1,11H2,2-3H3
BKUJVIUQAVATCJ-UHFFFAOYSA-N
COC1=C(F)N(C=N1)C1=CC(Cl)=C(OCC2=C(C=CC=C2C=C)N2N=NN(C)C2=O)C=C1
C21H18ClFN6O3
null
null
1-(2-{[2-chloro-4-(5-fluoro-4-methoxy-1H-imidazol-1-yl)phenoxy]methyl}-3-ethenylphenyl)-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C21H20F5N5O3/c1-11(27-19(32)13-6-4-5-7-14(13)21(24,25)26)8-12-9-16(33-2)17(20(28-12)34-3)31-10-15(18(22)23)29-30-31/h4-7,9-11,18H,8H2,1-3H3,(H,27,32)
BKULTYZKZSGWDJ-UHFFFAOYSA-N
COC1=CC(CC(C)NC(=O)C2=C(C=CC=C2)C(F)(F)F)=NC(OC)=C1N1C=C(N=N1)C(F)F
C21H20F5N5O3
null
null
N-(1-{5-[4-(difluoromethyl)-1H-1,2,3-triazol-1-yl]-4,6-dimethoxypyridin-2-yl}propan-2-yl)-2-(trifluoromethyl)benzamide
null
null
null
InChI=1S/C12H18O7S/c1-6(13)16-10-9(5-20-4)19-12(18-8(3)15)11(10)17-7(2)14/h9-12H,5H2,1-4H3/t9-,10+,11-,12?/m1/s1
BKUUJGUYNMMBQM-FBTJUVTCSA-N
CSC[C@H]1OC(OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O
C12H18O7S
CSCC1OC(OC(C)=O)C(OC(C)=O)C1OC(C)=O
null
(3R,4R,5S)-3,4-bis(acetyloxy)-5-[(methylsulfanyl)methyl]oxolan-2-yl acetate
null
null
null
InChI=1S/C24H27Cl2NS2/c1-16-7-8-18(3)23(13-16)29-24(27-21-6-4-5-19(25)14-21)9-10-28-22-12-17(2)11-20(26)15-22/h4-6,9-12,14-16,18,23H,7-8,13H2,1-3H3/b10-9+,27-24?
BKUURDAQZVUTGW-OUQYXTHJSA-N
CC1CCC(C)C(C1)SC(\C=C\SC1=CC(C)=CC(Cl)=C1)=NC1=CC(Cl)=CC=C1
C24H27Cl2NS2
null
null
(2E)-3-[(3-chloro-5-methylphenyl)sulfanyl]-N-(3-chlorophenyl)-1-[(2,5-dimethylcyclohexyl)sulfanyl]prop-2-en-1-imine
null
null
null
InChI=1S/C36H26F2O6/c1-21(39)30-31(23-12-16-26(38)17-13-23)27(18-11-22-9-14-25(37)15-10-22)28-19-36(34(41)43-2,35(42)44-3)20-29(28)32(30)33(40)24-7-5-4-6-8-24/h4-10,12-17H,19-20H2,1-3H3
BKUXDKAGUIDIOO-UHFFFAOYSA-N
COC(=O)C1(CC2=C(C#CC3=CC=C(F)C=C3)C(C3=CC=C(F)C=C3)=C(C(C)=O)C(C(=O)C3=CC=CC=C3)=C2C1)C(=O)OC
C36H26F2O6
null
null
2,2-dimethyl 5-acetyl-4-benzoyl-6-(4-fluorophenyl)-7-[2-(4-fluorophenyl)ethynyl]-2,3-dihydro-1H-indene-2,2-dicarboxylate
null
null
null
InChI=1S/C24H19FN6O/c25-18-10-19-21(31-13-27-11-22(31)23(26)29-19)9-17(18)24(32)30(15-5-6-15)12-20-16-4-2-1-3-14(16)7-8-28-20/h1-4,7-11,13,15H,5-6,12H2,(H2,26,29)
BKUXRRCGSDPMLI-UHFFFAOYSA-N
NC1=NC2=CC(F)=C(C=C2N2C=NC=C12)C(=O)N(CC1=NC=CC2=C1C=CC=C2)C1CC1
C24H19FN6O
NC1=NC2=CC(F)=C(C=C2N2C=NC=C12)C(=O)N(CC1=NC=CC2=C1C=CC=C2)C1CC1
null
4-amino-N-cyclopropyl-7-fluoro-N-[(isoquinolin-1-yl)methyl]imidazo[1,5-a]quinoxaline-8-carboxamide
null
null
null
InChI=1S/C23H34O4/c1-5-23-11-10-15-16(18(23)7-9-20(23)25)6-8-19(24)17(15)12-22(4)26-13-21(2,3)14-27-22/h16,18H,5-14H2,1-4H3/t16-,18+,23+/m1/s1
BKUYBRBDLJXNIQ-QSAZIKIQSA-N
[H][C@@]12CCC(=O)[C@@]1(CC)CCC1=C(CC3(C)OCC(C)(C)CO3)C(=O)CC[C@@]21[H]
C23H34O4
[H]C12CCC(=O)C1(CC)CCC1=C(CC3(C)OCC(C)(C)CO3)C(=O)CCC21[H]
null
(3aS,9aS,9bS)-3a-ethyl-6-[(2,5,5-trimethyl-1,3-dioxan-2-yl)methyl]-1H,2H,3H,3aH,4H,5H,7H,8H,9H,9aH,9bH-cyclopenta[a]naphthalene-3,7-dione
null
null
null
InChI=1S/C22H27N5O4/c1-22(2,3)31-21(29)27-18-9-8-15(13-17(18)19(23)26-27)25-20(28)24-11-10-14-6-5-7-16(12-14)30-4/h5-9,12-13H,10-11H2,1-4H3,(H2,23,26)(H2,24,25,28)
BKUZIQAHEIMNFO-UHFFFAOYSA-N
CC(C)(C)OC(=O)N1C2=C(C=C(C=C2)NC(=O)NCCC3=CC(=CC=C3)OC)C(=N1)N
C22H27N5O4
CC(C)(C)OC(=O)N1C2=C(C=C(C=C2)NC(=O)NCCC3=CC(=CC=C3)OC)C(=N1)N
tert-butyl 3-amino-5-[2-(3-methoxyphenyl)ethylcarbamoylamino]indazole-1-carboxylate
tert-butyl 3-amino-5-({[2-(3-methoxyphenyl)ethyl]carbamoyl}amino)-1H-indazole-1-carboxylate
null
{"ca":2,"us":1}
null
InChI=1S/C22H24N2O5S/c1-14-4-7-16(8-5-14)23-22-24(21(27)19(30-22)13-20(25)26)11-10-15-6-9-17(28-2)18(12-15)29-3/h4-9,12,19H,10-11,13H2,1-3H3,(H,25,26)
BKUZMTCWJQGRCC-UHFFFAOYSA-N
COC1=C(OC)C=C(CCN2C(=O)C(CC(O)=O)SC2=NC2=CC=C(C)C=C2)C=C1
C22H24N2O5S
CC1=CC=C(C=C1)N=C2N(C(=O)C(S2)CC(=O)O)CCC3=CC(=C(C=C3)OC)OC
2-[3-[2-(3,4-dimethoxyphenyl)ethyl]-2-(4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]acetic acid
2-{3-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(4-methylphenyl)imino]-4-oxo-1,3-thiazolidin-5-yl}acetic acid
{"alternativeParents":["CHEMONTID:0004742","CHEMONTID:0000138","CHEMONTID:0001091","CHEMONTID:0000128","CHEMONTID:0000226","CHEMONTID:0001232","CHEMONTID:0003633","CHEMONTID:0001137","CHEMONTID:0001205","CHEMONTID:0004139","CHEMONTID:0000278","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0001831"],"directParent":"...
null
null
InChI=1S/C15H8F9NO/c16-10-5-9(1-2-12(10)26-15(23,24)14(20,21)22)13(18,19)6-8-3-4-25-7-11(8)17/h1-5,7H,6H2
BKUZUVGAAHSPNN-UHFFFAOYSA-N
FC1=CN=CC=C1CC(F)(F)C1=CC(F)=C(OC(F)(F)C(F)(F)F)C=C1
C15H8F9NO
null
null
4-{2,2-difluoro-2-[3-fluoro-4-(1,1,2,2,2-pentafluoroethoxy)phenyl]ethyl}-3-fluoropyridine
null
null
null
InChI=1S/C20H18ClN7O4S/c21-15-10-12(27-7-1-2-8-33(27,30)31)3-5-16(15)24-20(29)17-11-23-26-28(17)13-4-6-18-14(9-13)19(22)25-32-18/h3-6,9-11H,1-2,7-8H2,(H2,22,25)(H,24,29)
BKVCKDPCWUEYJF-UHFFFAOYSA-N
NC1=NOC2=CC=C(C=C12)N1N=NC=C1C(=O)NC1=C(Cl)C=C(C=C1)N1CCCC[S]1(=O)=O
C20H18ClN7O4S
null
null
1-(3-amino-1,2-benzoxazol-5-yl)-N-[2-chloro-4-(1,1-dioxo-1λ⁶,2-thiazinan-2-yl)phenyl]-1H-1,2,3-triazole-5-carboxamide
null
null
null
InChI=1S/C21H17ClF2N4OS/c1-14-9-16(14)6-4-15-5-7-18(19(22)10-15)20(21(23,24)28-13-25-12-26-28)27-29-11-17-3-2-8-30-17/h2-3,5,7-8,10,12-14,16H,9,11H2,1H3
BKVHCBVXAIIPEB-UHFFFAOYSA-N
CC1CC1C#CC1=CC(Cl)=C(C=C1)C(=NOCC1=CC=CS1)C(F)(F)N1C=NC=N1
C21H17ClF2N4OS
null
null
(1-{2-chloro-4-[2-(2-methylcyclopropyl)ethynyl]phenyl}-2,2-difluoro-2-(1H-1,2,4-triazol-1-yl)ethylidene)[(thiophen-2-yl)methoxy]amine
null
null
null
InChI=1S/C16H11BrClN3O4S/c1-9(22)10-6-14(11(17)7-12(10)18)26(24,25)20-16(23)13-8-21-5-3-2-4-15(21)19-13/h2-8H,1H3,(H,20,23)
BKVLOXLWJFBWAJ-UHFFFAOYSA-N
CC(=O)C1=C(Cl)C=C(Br)C(=C1)[S](=O)(=O)NC(=O)C1=CN2C=CC=CC2=N1
C16H11BrClN3O4S
null
null
N-(5-acetyl-2-bromo-4-chlorobenzenesulfonyl)imidazo[1,2-a]pyridine-2-carboxamide
null
null
null
InChI=1S/C19H24FN5/c1-6-7-14-8-15(12(4)20)10-16(9-14)13(5)22-19-24-17(11(2)3)23-18(21)25-19/h1,8-13H,7H2,2-5H3,(H3,21,22,23,24,25)
BKVMDWBRIQUNHD-UHFFFAOYSA-N
CC(C)C1=NC(NC(C)C2=CC(=CC(CC#C)=C2)C(C)F)=NC(N)=N1
C19H24FN5
null
null
N2-{1-[3-(1-fluoroethyl)-5-(prop-2-yn-1-yl)phenyl]ethyl}-6-(propan-2-yl)-1,3,5-triazine-2,4-diamine
null
null
null
InChI=1S/C18H20N6O2/c1-11(25)18-22-14-9-21-17-13(5-7-20-17)16(14)24(18)12-3-2-8-23(10-12)15(26)4-6-19/h5,7,9,11-12,25H,2-4,8,10H2,1H3,(H,20,21)/t11-,12-/m1/s1
BKVMTNCJXJBZBI-VXGBXAGGSA-N
C[C@@H](O)C1=NC2=CNC3=NC=CC3=C2N1[C@@H]1CCCN(C1)C(=O)CC#N
C18H20N6O2
C[C@@H](O)c1nc2cnc3[nH]ccc3c2n1[C@@H]1CCCN(C(=O)CC#N)C1
null
3-[(3R)-3-{4-[(1R)-1-hydroxyethyl]-3,5,8,10-tetraazatricyclo[7.3.0.0²,⁶]dodeca-1,4,6,9,11-pentaen-3-yl}piperidin-1-yl]-3-oxopropanenitrile
{"intermediateNodes":[],"alternativeParents":["CHEMONTID:0000335","CHEMONTID:0003590","CHEMONTID:0000089","CHEMONTID:0002311","CHEMONTID:0001664","CHEMONTID:0000090","CHEMONTID:0004144","CHEMONTID:0001661","CHEMONTID:0000362","CHEMONTID:0004139","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0001831","CHEMONTID:000...
{"jp":1}
null
InChI=1S/C22H24N4O2/c1-16(17-9-4-2-5-10-17)28-19-13-8-14-26(15-20-23-22(27)25-24-20)21(19)18-11-6-3-7-12-18/h2-7,9-12,16,19,21H,8,13-15H2,1H3/t16-,19+,21+/m1/s1
BKVOAFYLAFHONA-PBEJRMEISA-N
C[C@@H](O[C@H]1CCCN(CC2=NC(=O)N=N2)[C@H]1C1=CC=CC=C1)C1=CC=CC=C1
C22H24N4O2
CC(OC1CCCN(CC2=NC(=O)N=N2)C1C1=CC=CC=C1)C1=CC=CC=C1
null
5-{[(2S,3S)-2-phenyl-3-[(1R)-1-phenylethoxy]piperidin-1-yl]methyl}-3H-1,2,4-triazol-3-one
null
null
null
InChI=1S/C24H21F2N7O3/c1-4-20(36-13-17-14(2)6-5-7-18(17)33-24(34)32(3)30-31-33)28-29-22(23(25)26)21-15(12-27)8-9-19-16(21)10-11-35-19/h5-11,23H,4,13H2,1-3H3
BKVOOSSTCOEJPL-UHFFFAOYSA-N
CCC(OCC1=C(C=CC=C1C)N1N=NN(C)C1=O)=NN=C(C(F)F)C1=C2C=COC2=CC=C1C#N
C24H21F2N7O3
null
null
[2-methyl-6-(4-methyl-5-oxo-4,5-dihydro-1H-1,2,3,4-tetrazol-1-yl)phenyl]methyl N-[1-(5-cyano-1-benzofuran-4-yl)-2,2-difluoroethylidene]propanehydrazonate
null
null
null
InChI=1S/C46H54N8O14/c1-24(58)38(52-41(62)36-13-7-19-54(36)44(65)33(22-56)50-42(63)37-27-8-2-4-10-29(27)47-30-11-5-3-9-28(30)37)43(64)51-34(23-57)45(66)53-18-6-12-35(53)40(61)49-32(21-55)39(60)48-31(46(67)68)20-25-14-16-26(59)17-15-25/h2-5,8-11,14-17,24,31-36,38,55-59H,6-7,12-13,18-23H2,1H3,(H,48,60)(H,49,61)(H,50,63)(...
BKVRTTOWCQHDDS-IEPZSMCCSA-N
C[C@@H](O)[C@H](N=C(O)[C@@H]1CCCN1C(=O)[C@H](CO)NC(=O)C1=C2C=CC=CC2=NC2=CC=CC=C12)C(O)=N[C@@H](CO)C(=O)N1CCC[C@H]1C(O)=N[C@@H](CO)C(O)=N[C@@H](CC1=CC=C(O)C=C1)C(O)=O
C46H54N8O14
CC(C(C(=O)NC(CO)C(=O)N1CCCC1C(=O)NC(CO)C(=O)NC(CC2=CC=C(C=C2)O)C(=O)O)NC(=O)C3CCCN3C(=O)C(CO)NC(=O)C4=C5C=CC=CC5=NC6=CC=CC=C64)O
(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S,3R)-2-[[(2S)-1-[(2S)-2-(acridine-9-carbonylamino)-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
null
{"alternativeparents":["CHEMONTID:0004319","CHEMONTID:0004321","CHEMONTID:0000274","CHEMONTID:0004148","CHEMONTID:0002553","CHEMONTID:0004322","CHEMONTID:0004316","CHEMONTID:0002309","CHEMONTID:0002551","CHEMONTID:0000188","CHEMONTID:0001322","CHEMONTID:0003023","CHEMONTID:0002256","CHEMONTID:0004646","CHEMONTID:000109...
null
null
InChI=1S/C16H22O4/c1-3-13-10-16(18,12-8-6-5-7-9-12)11-14(20-13)15(17)19-4-2/h5-9,13-14,18H,3-4,10-11H2,1-2H3/t13-,14-,16-/m0/s1
BKVYATDDGRVBQL-DZKIICNBSA-N
CC[C@H]1C[C@](C[C@H](O1)C(=O)OCC)(C2=CC=CC=C2)O
C16H22O4
CCC1CC(CC(O1)C(=O)OCC)(C2=CC=CC=C2)O
ethyl (2S,4S,6S)-6-ethyl-4-hydroxy-4-phenyloxane-2-carboxylate
ethyl (2S,4S,6S)-6-ethyl-4-hydroxy-4-phenyloxane-2-carboxylate
null
null
null
InChI=1S/C18H11F3N6O2/c19-18(20,21)29-14-4-2-1-3-11(14)12-5-6-15-23-9-16(27(15)26-12)25-17(28)13-7-8-22-10-24-13/h1-10H,(H,25,28)
BKVZFLNQISSGPB-UHFFFAOYSA-N
C1=CC=C(C(=C1)C2=NN3C(=NC=C3NC(=O)C4=NC=NC=C4)C=C2)OC(F)(F)F
C18H11F3N6O2
C1=CC=C(C(=C1)C2=NN3C(=NC=C3NC(=O)C4=NC=NC=C4)C=C2)OC(F)(F)F
N-[6-[2-(trifluoromethoxy)phenyl]imidazo[1,2-b]pyridazin-3-yl]pyrimidine-4-carboxamide
N-{6-[2-(trifluoromethoxy)phenyl]imidazo[1,2-b]pyridazin-3-yl}pyrimidine-4-carboxamide
{"intermediateNodes":[],"alternativeParents":["CHEMONTID:0001321","CHEMONTID:0004742","CHEMONTID:0002341","CHEMONTID:0004817","CHEMONTID:0002311","CHEMONTID:0004144","CHEMONTID:0004160","CHEMONTID:0001663","CHEMONTID:0004139","CHEMONTID:0000323","CHEMONTID:0000278","CHEMONTID:0001517","CHEMONTID:0003940","CHEMONTID:000...
{"wo":2}
null
InChI=1S/C24H25Cl4NO5/c1-2-31-15-17-5-8-23(30)29(17)16-3-6-18(7-4-16)33-11-12-34-24-20(25)13-19(14-21(24)26)32-10-9-22(27)28/h3-4,6-7,9,13-14,17H,2,5,8,10-12,15H2,1H3
BKWGDEYMFBEAKN-UHFFFAOYSA-N
CCOCC1CCC(=O)N1C1=CC=C(OCCOC2=C(Cl)C=C(OCC=C(Cl)Cl)C=C2Cl)C=C1
C24H25Cl4NO5
null
null
1-[4-(2-{2,6-dichloro-4-[(3,3-dichloroprop-2-en-1-yl)oxy]phenoxy}ethoxy)phenyl]-5-(ethoxymethyl)pyrrolidin-2-one
null
null
null
InChI=1S/C17H16F3NOS/c1-23(2,22)12-16(17(18,19)20)21-15-10-8-14(9-11-15)13-6-4-3-5-7-13/h3-12H,1-2H3
BKWGKMBLUYZZRZ-UHFFFAOYSA-N
C[S](C)(=O)=CC(=NC1=CC=C(C=C1)C1=CC=CC=C1)C(F)(F)F
C17H16F3NOS
null
null
[2-({[1,1'-biphenyl]-4-yl}imino)-3,3,3-trifluoropropylidene]dimethyl-λ⁶-sulfanone
null
null
null
InChI=1S/C25H31NO3S2/c1-27-20-13-14-23(29-3)24(17-20)30-16-15-25(31-18-19-9-5-4-6-10-19)26-21-11-7-8-12-22(21)28-2/h7-8,11-17,19H,4-6,9-10,18H2,1-3H3/b16-15+,26-25?
BKWIWOCLUMLMOZ-WIYXUUOQSA-N
COC1=CC(S\C=C\C(SCC2CCCCC2)=NC2=C(OC)C=CC=C2)=C(OC)C=C1
C25H31NO3S2
null
null
(2E)-1-[(cyclohexylmethyl)sulfanyl]-3-[(2,5-dimethoxyphenyl)sulfanyl]-N-(2-methoxyphenyl)prop-2-en-1-imine
null
null
null
InChI=1S/C21H32OSi/c1-15(2)23(16(3)4,17(5)6)12-11-18-7-8-20(14-22)21(13-18)19-9-10-19/h7-8,13,15-17,19,22H,9-10,14H2,1-6H3
BKWMCFSIPQSXBZ-UHFFFAOYSA-N
CC(C)[Si](C#CC1=CC(=C(C=C1)CO)C2CC2)(C(C)C)C(C)C
C21H32OSi
CC(C)[Si](C#CC1=CC(=C(C=C1)CO)C2CC2)(C(C)C)C(C)C
[2-cyclopropyl-4-[2-tri(propan-2-yl)silylethynyl]phenyl]methanol
(2-cyclopropyl-4-{2-[tris(propan-2-yl)silyl]ethynyl}phenyl)methanol
null
null
null
InChI=1S/C20H18Br2F3N5O2/c1-3-5-17(12-8-13(21)10-14(22)9-12)26-32-11-15-16(20(23,24)25)6-4-7-18(15)30-19(31)29(2)27-28-30/h4,6-10H,3,5,11H2,1-2H3
BKWNGNMSVZXXII-UHFFFAOYSA-N
CCCC(=NOCC1=C(C=CC=C1C(F)(F)F)N1N=NN(C)C1=O)C1=CC(Br)=CC(Br)=C1
C20H18Br2F3N5O2
null
null
1-{2-[({[1-(3,5-dibromophenyl)butylidene]amino}oxy)methyl]-3-(trifluoromethyl)phenyl}-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C18H16ClNO2/c1-12-8-9-15-14(10-12)17(21)16(19)18(22-2)20(15)11-13-6-4-3-5-7-13/h3-10H,11H2,1-2H3
BKWQAXKMNCYUNK-UHFFFAOYSA-N
COC1=C(Cl)C(=O)C2=CC(C)=CC=C2N1CC1=CC=CC=C1
C18H16ClNO2
CC1=CC2=C(C=C1)N(C(=C(C2=O)Cl)OC)CC3=CC=CC=C3
1-benzyl-3-chloro-2-methoxy-6-methylquinolin-4-one
1-benzyl-3-chloro-2-methoxy-6-methyl-1,4-dihydroquinolin-4-one
null
null
null
InChI=1S/C20H16FN3O2/c1-3-15-5-4-6-18(22-13-25)16(15)12-26-20-9-10-24(23-20)19-8-7-14(2)11-17(19)21/h3-11H,1,12H2,2H3
BKWSIJSYCPOCNR-UHFFFAOYSA-N
CC1=CC(F)=C(C=C1)N1C=CC(OCC2=C(C=CC=C2C=C)N=C=O)=N1
C20H16FN3O2
null
null
3-[(2-ethenyl-6-isocyanatophenyl)methoxy]-1-(2-fluoro-4-methylphenyl)-1H-pyrazole
null
null
null
InChI=1S/C27H32ClF3N6O2/c1-15(2)17-4-5-22(37-11-16(12-37)14-39-26(30)31)19-9-32-24(8-18(17)19)34-25-20(28)10-33-27(35-25)36-7-6-23(38-3)21(29)13-36/h4-5,8-10,15-16,21,23,26H,6-7,11-14H2,1-3H3,(H,32,33,34,35)/t21-,23+/m1/s1
BKWUTZHVASESPO-GGAORHGYSA-N
CO[C@H]1CCN(C[C@H]1F)C1=NC=C(Cl)C(NC2=CC3=C(C=N2)C(=CC=C3C(C)C)N2CC(COC(F)F)C2)=N1
C27H32ClF3N6O2
null
null
N-{5-chloro-2-[(3R,4S)-3-fluoro-4-methoxypiperidin-1-yl]pyrimidin-4-yl}-8-{3-[(difluoromethoxy)methyl]azetidin-1-yl}-5-(propan-2-yl)isoquinolin-3-amine
null
null
null
InChI=1S/C38H64N12O13/c1-7-20(6)31(50-35(59)23(9-19(4)5)46-33(57)22(8-18(2)3)44-29(54)12-39)37(61)49-27(16-52)36(60)47-24(11-28(40)53)34(58)48-26(15-51)32(56)42-14-30(55)45-25(38(62)63)10-21-13-41-17-43-21/h13,17-20,22-27,31,51-52H,7-12,14-16,39H2,1-6H3,(H2,40,53)(H,41,43)(H,42,56)(H,44,54)(H,45,55)(H,46,57)(H,47,60)(H...
BKWZZWXKWDLPPQ-ORBJWJSNSA-N
CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)CN)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](CC1=CN=CN1)C(O)=O
C38H64N12O13
null
null
(2S)-2-{2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S,3S)-2-[(2S)-2-[(2S)-2-(2-aminoacetamido)-4-methylpentanamido]-4-methylpentanamido]-3-methylpentanamido]-3-hydroxypropanamido]-3-carbamoylpropanamido]-3-hydroxypropanamido]acetamido}-3-(1H-imidazol-5-yl)propanoic acid
null
null
null
InChI=1S/C46H27N5/c1-2-11-32-31(10-1)35-15-9-14-30(28-20-22-29(23-21-28)51-42-18-7-3-12-33(42)34-13-4-8-19-43(34)51)44(35)45-36(32)24-25-39-46(45)48-27-41(50-39)40-26-47-37-16-5-6-17-38(37)49-40/h1-27H
BKXAADBHERRCAH-UHFFFAOYSA-N
C1=CC=C2C(=C1)N(C1=CC=CC=C21)C1=CC=C(C=C1)C1=C2C(=CC=C1)C1=CC=CC=C1C1=C2C2=NC=C(N=C2C=C1)C1=NC2=C(C=CC=C2)N=C1
C46H27N5
C1=CC=C2C(=C1)N(C1=CC=CC=C21)C1=CC=C(C=C1)C1=C2C(=CC=C1)C1=CC=CC=C1C1=C2C2=NC=C(N=C2C=C1)C1=NC2=C(C=CC=C2)N=C1
null
9-{4-[12-(quinoxalin-2-yl)phenanthro[9,10-f]quinoxalin-1-yl]phenyl}-9H-carbazole
null
null
null
InChI=1S/C22H28N8OS3/c1-6-16-12-23-19(24-13-16)20(32-7-2)25-26-21(33-8-3)34-14-17-15(4)10-9-11-18(17)30-22(31)29(5)27-28-30/h9-13H,6-8,14H2,1-5H3
BKXBVLQQECJRGQ-UHFFFAOYSA-N
CCSC(SCC1=C(C=CC=C1C)N1N=NN(C)C1=O)=NN=C(SCC)C1=NC=C(CC)C=N1
C22H28N8OS3
null
null
1-(2-{[({2-[(5-ethylpyrimidin-2-yl)(ethylsulfanyl)methylidene]hydrazin-1-ylidene}(ethylsulfanyl)methyl)sulfanyl]methyl}-3-methylphenyl)-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C33H42ClN3O10/c1-4-10-23(39)47-32(3)27(40)21-17-37(33(14-9-16-46-33)28(41)24(21)25(34)29(32)42)15-8-13-22(35)30(43)36-26(19(2)38)31(44)45-18-20-11-6-5-7-12-20/h5-7,11-12,17,19,22,26,28,38,41H,4,8-10,13-16,18,35H2,1-3H3,(H,36,43)/t19-,22+,26+,28-,32-,33-/m1/s1
BKXFLOUYNFWHEC-DGINOSOGSA-N
CCCC(=O)O[C@@]1(C)C(=O)C(Cl)=C2[C@@H](O)[C@]3(CCCO3)N(CCC[C@H](N)C(=O)N[C@@H]([C@@H](C)O)C(=O)OCC3=CC=CC=C3)C=C2C1=O
C33H42ClN3O10
CCCC(=O)OC1(C)C(=O)C(Cl)=C2C(O)C3(CCCO3)N(CCCC(N)C(=O)NC(C(C)O)C(=O)OCC3=CC=CC=C3)C=C2C1=O
null
benzyl (2S,3R)-2-[(2S)-2-amino-5-[(3R,4R,7R)-7-(butanoyloxy)-5-chloro-4-hydroxy-7-methyl-6,8-dioxo-4,6,7,8-tetrahydro-2H-spiro[isoquinoline-3,2'-oxolan]-2-yl]pentanamido]-3-hydroxybutanoate
null
null
null
InChI=1S/C28H28N2O7/c1-35-21-5-3-2-4-19(21)26-29-15-20(25(33)22-23(31)16-6-7-17(14-16)24(22)32)27(34)30(26)18-8-10-28(11-9-18)36-12-13-37-28/h2-7,15-18,31H,8-14H2,1H3
BKXJNXGCMTZOEA-UHFFFAOYSA-N
COC1=C(C=CC=C1)C1=NC=C(C(=O)C2=C(O)C3CC(C=C3)C2=O)C(=O)N1C1CCC2(CC1)OCCO2
C28H28N2O7
COC1=C(C=CC=C1)C1=NC=C(C(=O)C2=C(O)C3CC(C=C3)C2=O)C(=O)N1C1CCC2(CC1)OCCO2
null
3-{1,4-dioxaspiro[4.5]decan-8-yl}-5-{2-hydroxy-4-oxobicyclo[3.2.1]octa-2,6-diene-3-carbonyl}-2-(2-methoxyphenyl)-3,4-dihydropyrimidin-4-one
null
null
null
InChI=1S/2C4H10O2PS2.Cr.NO.H2O/c2*1-3-5-7(8,9)6-4-2;;1-2;/h2*3-4H2,1-2H3;;;1H2/q2*-1;2*+1;
BKXKHORSITVEHB-UHFFFAOYSA-N
CCO[P]1(OCC)=[S][Cr+]2([OH2])([S-]1)([S-][P](OCC)(OCC)=[S]2)[N]#[O+]
C8H22CrNO6P2S4
null
null
null
null
null
null
InChI=1S/C31H33N5O5/c1-30(2,3)36-18-22(17-33-36)34-28(39)21-9-10-26-23(14-21)31(11-12-41-26)15-24(31)29(40)35-25-13-19(16-32)7-8-20(25)5-4-6-27(37)38/h7-10,13-14,17-18,24H,4-6,11-12,15H2,1-3H3,(H,34,39)(H,35,40)(H,37,38)/t24-,31-/m0/s1
BKXLRZCBOIWRDL-DLLPINGYSA-N
CC(C)(C)N1C=C(C=N1)NC(=O)C2=CC3=C(C=C2)OCC[C@]34C[C@H]4C(=O)NC5=C(C=CC(=C5)C#N)CCCC(=O)O
C31H33N5O5
CC(C)(C)N1C=C(C=N1)NC(=O)C2=CC3=C(C=C2)OCCC34CC4C(=O)NC5=C(C=CC(=C5)C#N)CCCC(=O)O
4-[2-[[(1'R,4S)-6-[(1-tert-butylpyrazol-4-yl)carbamoyl]spiro[2,3-dihydrochromene-4,2'-cyclopropane]-1'-carbonyl]amino]-4-cyanophenyl]butanoic acid
4-(2-{[(2'R,4S)-6-[(1-tert-butyl-1H-pyrazol-4-yl)carbamoyl]-2,3-dihydrospiro[1-benzopyran-4,1'-cyclopropan]-2'-yl]amido}-4-cyanophenyl)butanoic acid
null
{"wo":1}
null
InChI=1S/C23H17Cl2FN2O2/c24-18-6-4-15(5-7-18)14-30-23(29)10-21(17-9-20(26)13-28-12-17)22(11-27)16-2-1-3-19(25)8-16/h1-9,12-13,21-22H,10,14H2/t21-,22-/m0/s1
BKXMUOSOVARFCR-XHEJRLEYSA-N
FC1=CC(=CN=C1)[C@H](CC(=O)OCC1=CC=C(Cl)C=C1)[C@@H](C#N)C1=CC(Cl)=CC=C1
C23H17Cl2FN2O2
null
null
(4-chlorophenyl)methyl (3R,4R)-4-(3-chlorophenyl)-4-cyano-3-(5-fluoropyridin-3-yl)butanoate
null
null
null
InChI=1S/C11H16N5O5P.2Na/c12-11-14-9-8(10(17)15-11)13-4-16(9)7(6-1-2-6)3-21-5-22(18,19)20;;/h4,6-7H,1-3,5H2,(H2,18,19,20)(H3,12,14,15,17);;
BKXNNRUTWVJVGQ-UHFFFAOYSA-N
[Na].[Na].NC1=NC(=O)C2=C(N1)N(C=N2)C(COC[P](O)(O)=O)C1CC1
C11H16N5Na2O5P
null
null
{[2-(2-amino-6-oxo-6,9-dihydro-3H-purin-9-yl)-2-cyclopropylethoxy]methyl}phosphonic acid disodium
null
null
null
InChI=1S/C21H20N4O6/c1-13-20(25(29)30)8-16(11-23-13)19(10-22)18(9-21(26)31-12-14-5-6-14)15-3-2-4-17(7-15)24(27)28/h2-4,7-8,11,14,18-19H,5-6,9,12H2,1H3/t18-,19-/m1/s1
BKXPYUPUABRAIN-PVIFGLDDSA-N
CC1=NC=C(C=C1[N](=O)=O)[C@@H](C#N)[C@H](CC(=O)OCC1CC1)C1=CC(=CC=C1)[N](=O)=O
C21H20N4O6
null
null
cyclopropylmethyl (3S,4S)-4-cyano-4-(6-methyl-5-nitropyridin-3-yl)-3-(3-nitrophenyl)butanoate
null
null
null
InChI=1S/C19H16BrF2N7O4/c1-27-19(30)28(26-25-27)13-4-3-5-14(33-18(21)22)12(13)10-32-15-7-6-11(8-16(15)31-2)29-23-9-17(20)24-29/h3-9,18H,10H2,1-2H3
BKXZATRWDSQFKL-UHFFFAOYSA-N
COC1=C(OCC2=C(C=CC=C2OC(F)F)N2N=NN(C)C2=O)C=CC(=C1)N1N=CC(Br)=N1
C19H16BrF2N7O4
null
null
1-(2-{[4-(4-bromo-2H-1,2,3-triazol-2-yl)-2-methoxyphenoxy]methyl}-3-(difluoromethoxy)phenyl)-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C15H13N3O2S/c1-2-18-15(20)12(8-17-18)14(19)10-3-4-13(16-7-10)11-5-6-21-9-11/h3-9,20H,2H2,1H3
BKYCZCCSWRNXKR-UHFFFAOYSA-N
CCN1N=CC(C(=O)C2=CN=C(C=C2)C2=CSC=C2)=C1O
C15H13N3O2S
null
null
1-ethyl-4-[6-(thiophen-3-yl)pyridine-3-carbonyl]-1H-pyrazol-5-ol
null
null
null
InChI=1S/C20H18N6O4S/c1-29-20(27)18(25-28)14-6-4-3-5-13(14)10-22-24-17(12-7-8-12)19(26-30-2)15-11-31-16(9-21)23-15/h3-6,10-12,28H,7-8H2,1-2H3/b22-10+,24-17+,25-18+,26-19+
BKYFYRJBZZUWGY-BOYBYBMVSA-N
CO\N=C(\C(=N\N=C\C1=C(C=CC=C1)/C(=N\O)/C(=O)OC)\C1CC1)/C1=CSC(=N1)C#N
C20H18N6O4S
CON=C(C(=NN=CC1=C(C=CC=C1)C(=NO)C(=O)OC)C1CC1)C1=CSC(=N1)C#N
null
methyl (2E)-2-{2-[(1E)-[(E)-2-[(2E)-2-(2-cyano-1,3-thiazol-4-yl)-1-cyclopropyl-2-(methoxyimino)ethylidene]hydrazin-1-ylidene]methyl]phenyl}-2-(N-hydroxyimino)acetate
null
null
null
InChI=1S/C50H40F5N3.2Cl.Co/c1-29-25-30(2)49(31(3)26-29)56-32(4)45-7-6-8-46(58-45)33(5)57-50-43(48(36-13-21-41(53)22-14-36)37-15-23-42(54)24-16-37)27-38(28-44(50)55)47(34-9-17-39(51)18-10-34)35-11-19-40(52)20-12-35;;;/h6-28,47-48H,1-5H3;;;/q;2*-1;+2
BKYITFMZGBMGEG-UHFFFAOYSA-N
CC1=[N](C2=C(C=C(C=C2F)C(C2=CC=C(F)C=C2)C2=CC=C(F)C=C2)C(C2=CC=C(F)C=C2)C2=CC=C(F)C=C2)[Co++]2([Cl-])([Cl-])[N]3=C(C=CC=C13)C(C)=[N]2C1=C(C)C=C(C)C=C1C
C50H40Cl2CoF5N3
null
null
null
null
null
null
InChI=1S/C34H35F2N5O3/c1-33(2)19-40(18-20-3-6-24(27(35)15-20)29-11-13-41(39-29)22-4-5-22)14-12-34(33,44)26-8-9-28-25(31(26)36)16-21(17-37-28)23-7-10-30(42)38-32(23)43/h3,6,8-9,11,13,15-17,22-23,44H,4-5,7,10,12,14,18-19H2,1-2H3,(H,38,42,43)
BKYKPVAYZBJHLR-UHFFFAOYSA-N
CC1(C)CN(CC2=CC(F)=C(C=C2)C2=NN(C=C2)C2CC2)CCC1(O)C1=C(F)C2=C(C=C1)N=CC(=C2)C1CCC(=O)NC1=O
C34H35F2N5O3
CC1(C)CN(CC2=CC(F)=C(C=C2)C2=NN(C=C2)C2CC2)CCC1(O)C1=C(F)C2=C(C=C1)N=CC(=C2)C1CCC(=O)NC1=O
null
3-[6-(1-{[4-(1-cyclopropyl-1H-pyrazol-3-yl)-3-fluorophenyl]methyl}-4-hydroxy-3,3-dimethylpiperidin-4-yl)-5-fluoroquinolin-3-yl]piperidine-2,6-dione
null
null
null
InChI=1S/C11H12O2S/c1-14-10-6-9(12)7-4-2-3-5-8(7)11(10)13/h2-3,6-8H,4-5H2,1H3/t7-,8+/m0/s1
BKYTUOXHWOZJFH-HGXVMFPFSA-N
[H][C@]12CC=CC[C@@]1([H])C(=O)C(SC)=CC2=O
C11H12O2S
[H]C12CC=CCC1([H])C(=O)C(SC)=CC2=O
null
(4aS,8aR)-2-(methylsulfanyl)-1,4,4a,5,8,8a-hexahydronaphthalene-1,4-dione
null
null
null
InChI=1S/C32H31N2.2C23H17N2.Ir/c1-4-31-16-9-10-17-32(31,5-2)27-20-33-30-24-15-11-12-21(3)28(24)25-18-23(22-13-7-6-8-14-22)19-26(31)29(25)34(27)30;2*1-15-8-7-9-16(2)22(15)20-14-24-25-21-13-6-5-11-18(21)17-10-3-4-12-19(17)23(20)25;/h6-8,11-14,18-20H,4-5,9-10,16-17H2,1-3H3;2*3-12,14H,1-2H3;/q3*-1;+3/i3D3;;;
BKYUKHFLHAWQRB-DXHMZEATSA-N
C1=C(C([2H])([2H])[2H])C2=C3[C-](=C1)[Ir+3]14([C-]5=CC=CC6=C5N5[N]1=CC(C1=C(C)C=CC=C1C)=C5C1=CC=CC=C61)([C-]1=CC=CC5=C1N1[N]4=CC(C4=C(C)C=CC=C4C)=C1C1=CC=CC=C51)[N]1=C3N3C(=C1)C1(CC)CCCCC1(C1=C3C2=CC(=C1)C1=CC=CC=C1)CC
C78H65IrN6
null
null
null
null
null
null
InChI=1S/C22H21BrN2O7/c1-13(31-15-9-7-14(23)8-10-15)12-30-16-5-4-6-17(20(16)21(26)27)32-22-24-18(28-2)11-19(25-22)29-3/h4-11,13H,12H2,1-3H3,(H,26,27)
BKYVMFDVIHGKNT-UHFFFAOYSA-N
COC1=CC(OC)=NC(OC2=C(C(O)=O)C(OCC(C)OC3=CC=C(Br)C=C3)=CC=C2)=N1
C22H21BrN2O7
null
null
2-[2-(4-bromophenoxy)propoxy]-6-[(4,6-dimethoxypyrimidin-2-yl)oxy]benzoic acid
null
null
null
InChI=1S/C24H26O6S/c1-11-12(2)23(30-22(11)13-5-7-15(8-6-13)31(4)27)19-20(25)17-16-9-14(10-28-3)24(29-16)18(17)21(19)26/h5-8,14,16-18,24,26H,9-10H2,1-4H3
BKYXEZIVYPWAMZ-UHFFFAOYSA-N
COCC1CC2OC1C1C2C(=O)C(=C1O)C1=C(C)C(C)=C(O1)C1=CC=C(C=C1)[S](C)=O
C24H26O6S
null
null
5-hydroxy-4-[5-(4-methanesulfinylphenyl)-3,4-dimethylfuran-2-yl]-8-(methoxymethyl)-10-oxatricyclo[5.2.1.0²,⁶]dec-4-en-3-one
null
null
null
InChI=1S/C21H16F3N3O3/c1-4-10-30-26-18(17-19(28)12(2)25-27(3)20(17)29)16-7-5-6-13-11-14(21(22,23)24)8-9-15(13)16/h1,5-9,11,28H,10H2,2-3H3/b26-18-
BKYYGHOIWLFPBD-ITYLOYPMSA-N
CN1N=C(C)C(O)=C(\C(=N/OCC#C)C2=CC=CC3=C2C=CC(=C3)C(F)(F)F)C1=O
C21H16F3N3O3
null
null
5-hydroxy-2,6-dimethyl-4-[(1Z)-[(prop-2-yn-1-yloxy)imino][6-(trifluoromethyl)naphthalen-1-yl]methyl]-2,3-dihydropyridazin-3-one
null
null
null
InChI=1S/C47H89N21O13S/c1-6-23(4)33(67-37(74)28(13-9-17-59-46(53)54)63-42(79)34(24(5)69)68-38(75)27(12-8-16-58-45(51)52)61-35(72)25(48)19-22(2)3)41(78)65-30(20-32(70)71)39(76)62-26(11-7-15-57-44(49)50)36(73)66-31(21-82)40(77)64-29(43(80)81)14-10-18-60-47(55)56/h22-31,33-34,69,82H,6-21,48H2,1-5H3,(H,61,72)(H,62,76)(H,63...
BKYZXYXGGHNTQL-XRZGQDLHSA-N
CC[C@H](C)[C@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](N)CC(C)C)[C@@H](C)O)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CS)C(=O)N[C@@H](CCCNC(N)=N)C(O)=O
C47H89N21O13S
null
null
(2S)-2-[(2R)-2-[(2S)-2-[(2S)-2-[(2S,3S)-2-[(2S)-2-[(2S,3R)-2-[(2S)-2-[(2S)-2-amino-4-methylpentanamido]-5-carbamimidamidopentanamido]-3-hydroxybutanamido]-5-carbamimidamidopentanamido]-3-methylpentanamido]-3-carboxypropanamido]-5-carbamimidamidopentanamido]-3-sulfanylpropanamido]-5-carbamimidamidopentanoic acid
null
null
null
InChI=1S/C24H27F6NO/c1-2-31-11-6-9-22(10-12-31,19-7-4-3-5-8-19)17-32-16-18-13-20(23(25,26)27)15-21(14-18)24(28,29)30/h3-5,7-8,13-15H,2,6,9-12,16-17H2,1H3/t22-/m0/s1
BKZACLJXDQEZGG-QFIPXVFZSA-N
CCN1CCC[C@](CC1)(COCC2=CC(=CC(=C2)C(F)(F)F)C(F)(F)F)C3=CC=CC=C3
C24H27F6NO
CCN1CCC[C@](COCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)(c2ccccc2)CC1
(4R)-4-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-1-ethyl-4-phenylazepane
(4R)-4-({[3,5-bis(trifluoromethyl)phenyl]methoxy}methyl)-1-ethyl-4-phenylazepane
{"alternativeParents":["CHEMONTID:0002542","CHEMONTID:0000307","CHEMONTID:0003899","CHEMONTID:0002239","CHEMONTID:0001167","CHEMONTID:0004139","CHEMONTID:0001517","CHEMONTID:0004150","CHEMONTID:0001027"],"directParent":"CHEMONTID:0004551","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecularFramework":"Aromat...
null
null
InChI=1S/C26H28FN5O5/c1-31(2)26(36)19-11-18(19)25(35)30-23-10-16(5-7-29-23)15-3-4-21(17(9-15)12-28)37-22-6-8-32(13-20(22)27)24(34)14-33/h3-5,7,9-10,18-20,22,33H,6,8,11,13-14H2,1-2H3,(H,29,30,35)/t18-,19+,20?,22?/m0/s1
BKZBCDVDOKDIJM-QKZKREGRSA-N
CN(C)C(=O)[C@@H]1C[C@@H]1C(=O)NC1=CC(=CC=N1)C1=CC(C#N)=C(OC2CCN(CC2F)C(=O)CO)C=C1
C26H28FN5O5
null
null
(1R,2S)-N2-[4-(3-cyano-4-{[3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxy}phenyl)pyridin-2-yl]-N1,N1-dimethylcyclopropane-1,2-dicarboxamide
null
null
null
InChI=1S/C22H21Cl3N6O3/c1-26-12-14-2-4-15(23)11-18(14)31-19(28-22(25)29-31)20(32)27-17-5-3-13(10-16(17)24)21(33)30-6-8-34-9-7-30/h2-5,10-11,26H,6-9,12H2,1H3,(H,27,32)
BKZFDEXLUVPNSJ-UHFFFAOYSA-N
CNCC1=C(C=C(Cl)C=C1)N1N=C(Cl)N=C1C(=O)NC1=C(Cl)C=C(C=C1)C(=O)N1CCOCC1
C22H21Cl3N6O3
null
null
3-chloro-1-{5-chloro-2-[(methylamino)methyl]phenyl}-N-[2-chloro-4-(morpholine-4-carbonyl)phenyl]-1H-1,2,4-triazole-5-carboxamide
null
null
null
InChI=1S/C13H10N3.C5H5.Fe/c1-2-6-11(7-3-1)13-10-16(15-14-13)12-8-4-5-9-12;1-2-4-5-3-1;/h1-10H;1-5H;/q2*-1;+3
BKZGWZAILQEFRP-UHFFFAOYSA-N
[CH-]12[CH]3=[CH]4[Fe+3]13135678[CH]9=[CH]1[C-]3(N1C=C(C3=CC=CC=C3)N=N1)[CH]5=[CH]69.[CH]27=[CH]48
C18H15FeN3
null
null
6'-(4-phenyl-1H-1,2,3-triazol-1-yl)-1-ferra-1,1'-spirobi[pentacyclo[2.2.0.0¹,³.0¹,⁵.0²,⁶]hexane]-2,2',4,4'-tetraene-1,1,1-tris(ylium)-6,6'-diuide
null
null
null
InChI=1S/C17H18O4/c1-12(2)21-17-8-14(10-18)15(19)9-16(17)20-11-13-6-4-3-5-7-13/h3-10,12,19H,11H2,1-2H3
BKZGZMKJIZFKCL-UHFFFAOYSA-N
CC(C)OC1=C(OCC2=CC=CC=C2)C=C(O)C(C=O)=C1
C17H18O4
null
null
4-(benzyloxy)-2-hydroxy-5-(propan-2-yloxy)benzaldehyde
null
null
null
InChI=1S/C19H30O3Si/c1-13-17(22-14(2)20)18(3)11-8-9-15(18)19(13,4)16(21)10-12-23(5,6)7/h13,15,17H,8-9,11H2,1-7H3/t13-,15-,17+,18+,19-/m1/s1
BKZHNDKZCBBPEP-SVEZNHMXSA-N
[H][C@@]12CCC[C@]1(C)[C@@H](OC(C)=O)[C@@H](C)[C@@]2(C)C(=O)C#C[Si](C)(C)C
C19H30O3Si
null
null
(1S,2S,3S,3aR,6aS)-2,3,6a-trimethyl-3-[3-(trimethylsilyl)prop-2-ynoyl]-octahydropentalen-1-yl acetate
null
null
null
InChI=1S/C21H27NO/c1-4-22(5-2)20(18-13-11-17(3)12-14-18)15-16-21(23)19-9-7-6-8-10-19/h6-11,18,20H,4-5,12-14H2,1-3H3
BKZKUQMQKAWRAG-UHFFFAOYSA-N
CCN(CC)C(C#CC(=O)C1=CC=CC=C1)C1CCC(C)=CC1
C21H27NO
CCN(CC)C(C#CC(=O)C1=CC=CC=C1)C1CCC(C)=CC1
null
4-(diethylamino)-4-(4-methylcyclohex-3-en-1-yl)-1-phenylbut-2-yn-1-one
null
null
null
InChI=1S/C19H22ClN9/c1-10-13(8-29(26-10)19(2,3)17-22-9-28(4)27-17)23-18-24-15(11-5-6-11)14-12(20)7-21-16(14)25-18/h7-9,11H,5-6H2,1-4H3,(H2,21,23,24,25)
BKZLZWJFWLCLDX-UHFFFAOYSA-N
CC1=NN(C=C1NC2=NC(=C3C(=CNC3=N2)Cl)C4CC4)C(C)(C)C5=NN(C=N5)C
C19H22ClN9
CC1=NN(C=C1NC2=NC(=C3C(=CNC3=N2)Cl)C4CC4)C(C)(C)C5=NN(C=N5)C
5-chloro-4-cyclopropyl-N-[3-methyl-1-[2-(1-methyl-1,2,4-triazol-3-yl)propan-2-yl]pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine
N-{5-chloro-4-cyclopropyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl}-3-methyl-1-[2-(1-methyl-1H-1,2,4-triazol-3-yl)propan-2-yl]-1H-pyrazol-4-amine
null
null
null
InChI=1S/C35H34N2O5S/c1-4-23-15-17-25(18-16-23)37-29(24-19-26(41-5-2)21-27(20-24)42-6-3)22-36-33(35(37)40)34(39)32-30(38)13-10-14-31(32)43-28-11-8-7-9-12-28/h7-9,11-12,15-22H,4-6,10,13-14H2,1-3H3
BKZPGWJJBJJPKQ-UHFFFAOYSA-N
CCOC1=CC(=CC(OCC)=C1)C1=CN=C(C(=O)C2=C(CCCC2=O)SC2=CC=CC=C2)C(=O)N1C1=CC=C(CC)C=C1
C35H34N2O5S
null
null
6-(3,5-diethoxyphenyl)-1-(4-ethylphenyl)-3-[6-oxo-2-(phenylsulfanyl)cyclohex-1-ene-1-carbonyl]-1,2-dihydropyrazin-2-one
null
null
null
InChI=1S/C29H36O4SSi/c1-23-15-21-26(22-16-23)34(30,31)32-24-17-19-25(20-18-24)33-35(29(2,3)4,27-11-7-5-8-12-27)28-13-9-6-10-14-28/h5-16,21-22,24-25H,17-20H2,1-4H3/t24-,25-
BKZRYABVFIJGDP-SOAUALDESA-N
CC1=CC=C(C=C1)[S](=O)(=O)O[C@H]1CC[C@@H](CC1)O[Si](C1=CC=CC=C1)(C1=CC=CC=C1)C(C)(C)C
C29H36O4SSi
null
null
(1r,4r)-4-[(tert-butyldiphenylsilyl)oxy]cyclohexyl 4-methylbenzene-1-sulfonate
null
null
null
InChI=1S/C20H22N4OS/c1-11(2)13-8-14-16(9-23(3)20(14)25)21-18(13)24-7-6-15-17(10-24)26-19(22-15)12-4-5-12/h8,12H,1,4-7,9-10H2,2-3H3
BKZSDSXBIWKQQR-UHFFFAOYSA-N
CC(=C)C1=C(N=C2CN(C(=O)C2=C1)C)N3CCC4=C(C3)SC(=N4)C5CC5
C20H22N4OS
CC(=C)C1=C(N=C2CN(C(=O)C2=C1)C)N3CCC4=C(C3)SC(=N4)C5CC5
2-(2-cyclopropyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl)-6-methyl-3-prop-1-en-2-yl-7H-pyrrolo[3,4-b]pyridin-5-one
2-{2-cyclopropyl-4H,5H,6H,7H-[1,3]thiazolo[5,4-c]pyridin-5-yl}-6-methyl-3-(prop-1-en-2-yl)-5H,6H,7H-pyrrolo[3,4-b]pyridin-5-one
null
null
null
InChI=1S/C19H20ClFN2O4/c1-4-26-17-9-8-15(21)18(22-17)12-6-7-14(20)13(10-12)11-16(23-25-3)19(24)27-5-2/h6-10H,4-5,11H2,1-3H3/b23-16+
BKZXUIFIOITXMT-XQNSMLJCSA-N
CCOC(=O)C(\CC1=C(Cl)C=CC(=C1)C1=C(F)C=CC(OCC)=N1)=N\OC
C19H20ClFN2O4
null
null
ethyl (2E)-3-[2-chloro-5-(6-ethoxy-3-fluoropyridin-2-yl)phenyl]-2-(methoxyimino)propanoate
null
null
null
InChI=1S/C29H24ClF3N8O/c1-14-5-17(12-34-11-14)40-28-36-25(6-15-3-4-15)26(18-8-21(32)22(33)10-20(18)31)41(28)27(37-29(40)42)35-24-7-16-13-39(2)38-23(16)9-19(24)30/h5,7-13,15,25-26H,3-4,6H2,1-2H3,(H,35,37,42)/t25-,26-/m0/s1
BKZYDTBOMUYMKT-UIOOFZCWSA-N
CN1C=C2C=C(NC3=NC(=O)N(C4=N[C@@H](CC5CC5)[C@@H](N34)C3=C(F)C=C(F)C(F)=C3)C3=CN=CC(C)=C3)C(Cl)=CC2=N1
C29H24ClF3N8O
null
null
(6S,7S)-4-[(6-chloro-2-methyl-2H-indazol-5-yl)amino]-7-(cyclopropylmethyl)-1-(5-methylpyridin-3-yl)-6-(2,4,5-trifluorophenyl)-1H,2H,6H,7H-imidazo[1,2-a][1,3,5]triazin-2-one
null
null
null