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/C60H94N14O18/c1-30(2)23-40(52(83)66-39(60(91)92)20-21-46(63)79)69-58(89)48(32(5)6)73-57(88)45(29-76)71-51(82)38(15-11-12-22-61)65-54(85)43(27-47(64)80)68-56(87)44(28-75)72-53(84)42(26-34-13-9-8-10-14-34)70-59(90)49(33(7)77)74-55(86)41(24-31(3)4)67-50(81)37(62)25-35-16-18-36(78)19-17-35/h8-10,13-14,16-19,30-33,...
BCWVPEURALRHSG-ITYMHYTKSA-N
CC(C)C[C@H](NC(=O)[C@@H](N)CC1=CC=C(O)C=C1)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(O)=O
C60H94N14O18
null
null
(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-6-amino-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S,3R)-2-[(2S)-2-[(2S)-2-amino-3-(4-hydroxyphenyl)propanamido]-4-methylpentanamido]-3-hydroxybutanamido]-3-phenylpropanamido]-3-hydroxypropanamido]-3-carbamoylpropanamido]hexanamido]-3-hydroxypropanamido]-3-methylbutanamido]-4-methylpentanamido]-4...
null
null
null
InChI=1S/C19H15ClF4N2O3/c1-28-9-17(27)29-5-4-11(18-14(21)6-10(20)7-15(18)22)13(8-25)12-2-3-16(23)26-19(12)24/h2-3,6-7,11,13H,4-5,9H2,1H3/t11-,13+/m1/s1
BCWWAPKEEYJDDF-VEZULTJBSA-N
COCC(=O)OCC[C@H]([C@H](C#N)C1=C(F)N=C(F)C=C1)C1=C(F)C=C(Cl)C=C1F
C19H15ClF4N2O3
null
null
(3R,4S)-3-(4-chloro-2,6-difluorophenyl)-4-cyano-4-(2,6-difluoropyridin-3-yl)butyl 2-methoxyacetate
null
null
null
InChI=1S/C23H17F3N6O3/c1-14-6-8-15(9-7-14)16-10-11-21(28-18(16)12-27)34-13-17-19(32-22(33)31(2)29-30-32)4-3-5-20(17)35-23(24,25)26/h3-11H,13H2,1-2H3
BCWWBGKNLWTPGY-UHFFFAOYSA-N
CN1N=NN(C1=O)C1=C(COC2=CC=C(C3=CC=C(C)C=C3)C(=N2)C#N)C(OC(F)(F)F)=CC=C1
C23H17F3N6O3
null
null
6-{[2-(4-methyl-5-oxo-4,5-dihydro-1H-1,2,3,4-tetrazol-1-yl)-6-(trifluoromethoxy)phenyl]methoxy}-3-(4-methylphenyl)pyridine-2-carbonitrile
null
null
null
InChI=1S/C26H32F3N5O2/c1-6-19-15-34(24-23-21(32(4)25(35)31-24)12-13-22(30-23)36-5)20(7-2)14-33(19)16(3)17-8-10-18(11-9-17)26(27,28)29/h8-13,16,19-20H,6-7,14-15H2,1-5H3/t16-,19+,20-/m0/s1
BCXCPRKFFFZKCV-DBVUQKKJSA-N
CC[C@@H]1CN([C@@H](CC)CN1[C@@H](C)C1=CC=C(C=C1)C(F)(F)F)C1=NC(=O)N(C)C2=CC=C(OC)N=C12
C26H32F3N5O2
CCC1CN(C(CC)CN1C(C)C1=CC=C(C=C1)C(F)(F)F)C1=NC(=O)N(C)C2=CC=C(OC)N=C12
null
4-[(2S,5R)-2,5-diethyl-4-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]-6-methoxy-1-methyl-1H,2H-pyrido[3,2-d]pyrimidin-2-one
null
null
null
InChI=1S/C31H24F2N4O4/c1-37(22-8-5-13-35-16-22)29(39)24-26(18-6-3-2-4-7-18)31(21-11-9-19(10-12-21)28(32)33)30(40,27(24)38)25-20(14-34)15-36-17-23(25)41-31/h2-13,15-17,24,26-28,38,40H,1H3/t24-,26-,27-,30+,31+/m1/s1
BCXCZCXJPQACDW-FQQLHBRISA-N
CN(C(=O)[C@H]1[C@@H](O)[C@@]2(O)C3=C(C=NC=C3O[C@]2([C@@H]1C1=CC=CC=C1)C1=CC=C(C=C1)C(F)F)C#N)C1=CN=CC=C1
C31H24F2N4O4
null
null
(2S,3R,4R,5S,6R)-12-cyano-6-[4-(difluoromethyl)phenyl]-2,3-dihydroxy-N-methyl-5-phenyl-N-(pyridin-3-yl)-7-oxa-10-azatricyclo[6.4.0.0²,⁶]dodeca-1(12),8,10-triene-4-carboxamide
null
null
null
InChI=1S/C20H20BrIN2O4S/c1-5-24-19(25)16(17(18(22)23-24)28-20(26)10(2)3)15-12-7-6-11(21)8-13(12)27-9-14(15)29-4/h6-8,10H,5,9H2,1-4H3
BCXDPGFXRFKWGC-UHFFFAOYSA-N
CCN1N=C(I)C(OC(=O)C(C)C)=C(C1=O)C1=C(COC2=CC(Br)=CC=C12)SC
C20H20BrIN2O4S
null
null
5-[7-bromo-3-(methylsulfanyl)-2H-chromen-4-yl]-1-ethyl-3-iodo-6-oxo-1,6-dihydropyridazin-4-yl 2-methylpropanoate
null
null
null
InChI=1S/C35H52N2O7Si2/c1-33(2,3)45(8,9)42-23-27-26(44-46(10,11)34(4,5)6)22-28(43-27)36-29(24-18-14-12-15-19-24)35(7,41)31(39)37(32(36)40)30(38)25-20-16-13-17-21-25/h12-21,26-29,41H,22-23H2,1-11H3/t26-,27+,28+,29+,35-/m0/s1
BCXFRICTISUHCH-KJDGYMQUSA-N
CC(C)(C)[Si](C)(C)OC[C@H]1O[C@H](C[C@@H]1O[Si](C)(C)C(C)(C)C)N1[C@H](C2=CC=CC=C2)[C@](C)(O)C(=O)N(C(=O)C2=CC=CC=C2)C1=O
C35H52N2O7Si2
CC(C)(C)[Si](C)(C)OCC1OC(CC1O[Si](C)(C)C(C)(C)C)N1C(C2=CC=CC=C2)C(C)(O)C(=O)N(C(=O)C2=CC=CC=C2)C1=O
null
(5S,6R)-3-benzoyl-1-[(2R,4S,5R)-4-[(tert-butyldimethylsilyl)oxy]-5-{[(tert-butyldimethylsilyl)oxy]methyl}oxolan-2-yl]-5-hydroxy-5-methyl-6-phenyl-1,3-diazinane-2,4-dione
null
null
null
InChI=1S/C10H8N4/c1-8-3-2-4-9(7-11)10(8)14-6-5-12-13-14/h2-6H,1H3
BCXIJWNXWNOYIQ-UHFFFAOYSA-N
CC1=C(C(=CC=C1)C#N)N2C=CN=N2
C10H8N4
CC1=C(C(=CC=C1)C#N)N2C=CN=N2
3-methyl-2-(triazol-1-yl)benzonitrile
3-methyl-2-(1H-1,2,3-triazol-1-yl)benzonitrile
{"intermediateNodes":["CHEMONTID:0002183"],"alternativeParents":["CHEMONTID:0001530","CHEMONTID:0001091","CHEMONTID:0004144","CHEMONTID:0000362","CHEMONTID:0004139","CHEMONTID:0004150"],"substituents":["Phenyl-1,2,3-triazole","Benzonitrile","Toluene","Benzenoid","Monocyclic benzene moiety","Heteroaromatic compound","Az...
{"tw":3,"in":1,"jp":7,"wo":3,"cn":1,"ep":4,"ca":1,"us":10,"cr":1}
null
InChI=1S/C23H22N4O3S/c1-5-10-27-22(28)19(20(16(6-2)26-27)30-23(29)13(3)4)18-15-9-7-8-14(11-24)21(15)31-17(18)12-25/h7-9,13H,5-6,10H2,1-4H3
BCXKTGQDENCNSU-UHFFFAOYSA-N
CCCN1N=C(CC)C(OC(=O)C(C)C)=C(C2=C(SC3=C(C=CC=C23)C#N)C#N)C1=O
C23H22N4O3S
null
null
5-(2,7-dicyano-1-benzothiophen-3-yl)-3-ethyl-6-oxo-1-propyl-1,6-dihydropyridazin-4-yl 2-methylpropanoate
null
null
null
InChI=1S/C16H8ClF2N5/c1-8-2-3-9(7-22-8)12-11(6-20)23-24-15(17)14(12)13-10(18)4-5-21-16(13)19/h2-5,7H,1H3
BCXSJFKTKUCFFC-UHFFFAOYSA-N
CC1=NC=C(C=C1)C1=C(N=NC(Cl)=C1C1=C(F)N=CC=C1F)C#N
C16H8ClF2N5
null
null
6-chloro-5-(2,4-difluoropyridin-3-yl)-4-(6-methylpyridin-3-yl)pyridazine-3-carbonitrile
null
null
null
InChI=1S/C22H30N2O4S/c1-21(2,3)28-20(26)23-15-22(10-12-27-17(13-22)9-11-25)19-24-18(14-29-19)16-7-5-4-6-8-16/h4-8,14,17,25H,9-13,15H2,1-3H3,(H,23,26)
BCXUNHJHPFFKTP-UHFFFAOYSA-N
CC(C)(C)OC(=O)NCC1(CCOC(CCO)C1)C1=NC(=CS1)C1=CC=CC=C1
C22H30N2O4S
null
null
tert-butyl N-{[2-(2-hydroxyethyl)-4-(4-phenyl-1,3-thiazol-2-yl)oxan-4-yl]methyl}carbamate
null
null
null
InChI=1S/C18H24N2O4/c1-17(2)14(10-21)20(13-6-4-3-5-7-13)11-18(12-24-17)9-8-15(22)19-16(18)23/h3-7,14,21H,8-12H2,1-2H3,(H,19,22,23)
BCXYFGYDKFLXEM-UHFFFAOYSA-N
CC1(C(N(CC2(CCC(=O)NC2=O)CO1)C3=CC=CC=C3)CO)C
C18H24N2O4
CC1(C(N(CC2(CCC(=O)NC2=O)CO1)C3=CC=CC=C3)CO)C
9-(hydroxymethyl)-10,10-dimethyl-8-phenyl-11-oxa-2,8-diazaspiro[5.6]dodecane-1,3-dione
10-(hydroxymethyl)-9,9-dimethyl-11-phenyl-8-oxa-2,11-diazaspiro[5.6]dodecane-1,3-dione
null
null
null
InChI=1S/C15H17N3O4/c1-5-10-6-12(20)18(14(10)21-9(2)19)13-7-11(17-22-13)15(3,4)8-16/h6-7,14H,5H2,1-4H3
BCXYWYPTRJTQAS-UHFFFAOYSA-N
CCC1=CC(=O)N(C1OC(C)=O)C1=CC(=NO1)C(C)(C)C#N
C15H17N3O4
null
null
1-[3-(1-cyano-1-methylethyl)-1,2-oxazol-5-yl]-3-ethyl-5-oxo-2,5-dihydro-1H-pyrrol-2-yl acetate
null
null
null
InChI=1S/C23H21N5O7S2/c1-36(32,33)28-12-19(23(13-28)20(29)25-22(31)26-21(23)30)37(34,35)27-15-8-6-14(7-9-15)16-10-11-24-18-5-3-2-4-17(16)18/h2-11,19,27H,12-13H2,1H3,(H2,25,26,29,30,31)
BCYAXYTWDRXWJO-UHFFFAOYSA-N
C[S](=O)(=O)N1CC(C2(C1)C(=O)NC(=O)NC2=O)[S](=O)(=O)NC1=CC=C(C=C1)C1=CC=NC2=C1C=CC=C2
C23H21N5O7S2
null
null
2-methanesulfonyl-6,8,10-trioxo-N-[4-(quinolin-4-yl)phenyl]-2,7,9-triazaspiro[4.5]decane-4-sulfonamide
null
null
null
InChI=1S/C16H13BrF2N4O2/c1-24-9-10-5-22-23(8-10)13-3-2-12(17)4-14(13)25-16-20-6-11(7-21-16)15(18)19/h2-8,15H,9H2,1H3
BCYBOKIWRPLYQW-UHFFFAOYSA-N
COCC1=CN(N=C1)C1=C(OC2=NC=C(C=N2)C(F)F)C=C(Br)C=C1
C16H13BrF2N4O2
null
null
2-{5-bromo-2-[4-(methoxymethyl)-1H-pyrazol-1-yl]phenoxy}-5-(difluoromethyl)pyrimidine
null
null
null
InChI=1S/C73H99N17O17S/c1-37(2)26-51(84-69(102)57-22-15-24-90(57)72(105)56(35-91)86-62(95)47(74)28-42-32-77-48-20-13-11-18-45(42)48)64(97)80-50(23-25-108-7)63(96)83-54(30-44-34-76-36-79-44)65(98)81-52(27-41-16-9-8-10-17-41)67(100)87-59(38(3)4)70(103)85-55(31-58(75)94)66(99)82-53(29-43-33-78-49-21-14-12-19-46(43)49)68(1...
BCYHWTTXKSBEJJ-QJSYHDAQSA-N
CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CO)NC(=O)[C@@H](N)CC1=CNC2=CC=CC=C12)C(=O)N[C@@H](CC1=CN=CN1)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC1=CNC2=CC=CC=C12)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H]([C@@H](C)O)C(O)=O
C73H99N17O17S
null
null
(2S,3R)-2-[(2S,3R)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-{[(2S)-1-[(2S)-2-[(2S)-2-amino-3-(1H-indol-3-yl)propanamido]-3-hydroxypropanoyl]pyrrolidin-2-yl]formamido}-4-methylpentanamido]-4-(methylsulfanyl)butanamido]-3-(1H-imidazol-5-yl)propanamido]-3-phenylpropanamido]-3-methylbutanamido]-3-carbamoyl...
null
null
null
InChI=1S/C54H35N3O2/c1-3-14-36(15-4-1)37-16-13-19-39(32-37)55(40-27-30-48-46(33-40)43-20-7-9-22-47(43)56(48)38-17-5-2-6-18-38)41-28-31-50-54(35-41)59-52-25-12-10-23-49(52)57(50)42-26-29-45-44-21-8-11-24-51(44)58-53(45)34-42/h1-35H
BCYIOUKAJJROSZ-UHFFFAOYSA-N
C1=CC=C(C=C1)C2=CC(=CC=C2)N(C3=CC4=C(C=C3)N(C5=CC=CC=C54)C6=CC=CC=C6)C7=CC8=C(C=C7)N(C9=CC=CC=C9O8)C1=CC2=C(C=C1)C1=CC=CC=C1O2
C54H35N3O2
C1=CC=C(C=C1)C2=CC(=CC=C2)N(C3=CC4=C(C=C3)N(C5=CC=CC=C54)C6=CC=CC=C6)C7=CC8=C(C=C7)N(C9=CC=CC=C9O8)C1=CC2=C(C=C1)C1=CC=CC=C1O2
10-dibenzofuran-3-yl-N-(9-phenylcarbazol-3-yl)-N-(3-phenylphenyl)phenoxazin-3-amine
N-{[1,1'-biphenyl]-3-yl}-10-{8-oxatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaen-5-yl}-N-(9-phenyl-9H-carbazol-3-yl)-10H-phenoxazin-3-amine
null
null
null
InChI=1S/C11H14O6/c1-15-9(12)6-8(10(13)16-2)7-4-3-5-17-11(7)14/h3-6H2,1-2H3/b8-7-
BCYLMPWOKRSGTG-FPLPWBNLSA-N
COC(=O)C\C(C(=O)OC)=C1/CCCOC1=O
C11H14O6
COC(=O)CC(C(=O)OC)=C1CCCOC1=O
dimethyl (2Z)-2-(2-oxooxan-3-ylidene)butanedioate
1,4-dimethyl 2-[(3Z)-2-oxooxan-3-ylidene]butanedioate
{"alternativeParents":["CHEMONTID:0003417","CHEMONTID:0001244","CHEMONTID:0002012","CHEMONTID:0003416","CHEMONTID:0003626","CHEMONTID:0004140","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0001831"],"directParent":"CHEMONTID:0001986","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecularFramework":"Alipha...
null
null
InChI=1S/C14H16N2O2S/c1-2-8-19-10-12-13(17)15-14(18)16(12)9-11-6-4-3-5-7-11/h2-7,12H,1,8-10H2,(H,15,17,18)
BCYLSGJHOXNRHE-UHFFFAOYSA-N
C=CCSCC1N(CC2=CC=CC=C2)C(=O)NC1=O
C14H16N2O2S
null
null
1-benzyl-5-[(prop-2-en-1-ylsulfanyl)methyl]imidazolidine-2,4-dione
null
null
null
InChI=1S/C23H21F4N7O2/c1-11-8-18(12(2)7-14(11)20-28-21(19(24)25)30-29-20)36-10-15-13(16-9-23(16,26)27)5-4-6-17(15)34-22(35)33(3)31-32-34/h4-8,16,19H,9-10H2,1-3H3,(H,28,29,30)
BCYNXNGMQBSUHH-UHFFFAOYSA-N
CN1N=NN(C1=O)C1=CC=CC(C2CC2(F)F)=C1COC1=C(C)C=C(C2=NN=C(N2)C(F)F)C(C)=C1
C23H21F4N7O2
null
null
1-[3-(2,2-difluorocyclopropyl)-2-({4-[5-(difluoromethyl)-4H-1,2,4-triazol-3-yl]-2,5-dimethylphenoxy}methyl)phenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C26H22F2N2O/c1-16-13-14-19(27)23(24(16)28)26(31)30-15-7-12-21(30)25-22(17-8-3-2-4-9-17)18-10-5-6-11-20(18)29-25/h2-6,8-11,13-14,21,29H,7,12,15H2,1H3
BCYUPLKUGNODOC-UHFFFAOYSA-N
CC1=C(C(=C(C=C1)F)C(=O)N2CCCC2C3=C(C4=CC=CC=C4N3)C5=CC=CC=C5)F
C26H22F2N2O
CC1=C(C(=C(C=C1)F)C(=O)N2CCCC2C3=C(C4=CC=CC=C4N3)C5=CC=CC=C5)F
(2,6-difluoro-3-methylphenyl)-[2-(3-phenyl-1H-indol-2-yl)pyrrolidin-1-yl]methanone
2-[1-(2,6-difluoro-3-methylbenzoyl)pyrrolidin-2-yl]-3-phenyl-1H-indole
null
{"us":2}
null
InChI=1S/C41H34BNO2/c1-39(2)40(3,4)45-42(44-39)29-22-23-31-32-24-27-14-8-9-15-28(27)25-35(32)41(36(31)26-29)33-18-10-12-20-37(33)43(30-16-6-5-7-17-30)38-21-13-11-19-34(38)41/h5-26H,1-4H3
BCYZIRXRABAJSQ-UHFFFAOYSA-N
B1(OC(C(O1)(C)C)(C)C)C2=CC3=C(C=C2)C4=CC5=CC=CC=C5C=C4C36C7=CC=CC=C7N(C8=CC=CC=C68)C9=CC=CC=C9
C41H34BNO2
B1(OC(C(O1)(C)C)(C)C)C2=CC3=C(C=C2)C4=CC5=CC=CC=C5C=C4C36C7=CC=CC=C7N(C8=CC=CC=C68)C9=CC=CC=C9
10-phenyl-2'-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[acridine-9,11'-benzo[b]fluorene]
10-phenyl-2'-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-10H-spiro[acridine-9,11'-benzo[b]fluorene]
null
null
null
InChI=1S/C19H17N3/c1-20-19-21-17-11-4-5-12-18(17)22(19)13-15-9-6-8-14-7-2-3-10-16(14)15/h2-12H,13H2,1H3,(H,20,21)
BCYZKTAFRGJCRW-UHFFFAOYSA-N
CNC1=NC2=CC=CC=C2N1CC1=CC=CC2=C1C=CC=C2
C19H17N3
CNC1=NC2=CC=CC=C2N1CC3=CC=CC4=CC=CC=C43
N-methyl-1-(naphthalen-1-ylmethyl)benzimidazol-2-amine
N-methyl-1-[(naphthalen-1-yl)methyl]-1H-1,3-benzodiazol-2-amine
{"alternativeParents":["CHEMONTID:0000294","CHEMONTID:0002311","CHEMONTID:0001225","CHEMONTID:0004144","CHEMONTID:0004139","CHEMONTID:0004150","CHEMONTID:0002449"],"directParent":"CHEMONTID:0000023","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecularFramework":"Aromatic heteropolycyclic compounds","substitu...
null
null
InChI=1S/C25H26F2N2O/c1-4-30-24(18-5-7-20(26)8-6-18)15-25(3)14-19-16-28-29(23(19)13-17(25)2)22-11-9-21(27)10-12-22/h5-13,16,24H,4,14-15H2,1-3H3/t24?,25-/m1/s1
BCZCWFVNIYEHHZ-WUBHUQEYSA-N
CCOC(C[C@]1(CC2=C(C=C1C)N(N=C2)C3=CC=C(C=C3)F)C)C4=CC=C(C=C4)F
C25H26F2N2O
CCOC(CC1(CC2=C(C=C1C)N(N=C2)C3=CC=C(C=C3)F)C)C4=CC=C(C=C4)F
(5R)-5-[2-ethoxy-2-(4-fluorophenyl)ethyl]-1-(4-fluorophenyl)-5,6-dimethyl-4H-indazole
(5R)-5-[2-ethoxy-2-(4-fluorophenyl)ethyl]-1-(4-fluorophenyl)-5,6-dimethyl-4,5-dihydro-1H-indazole
{"alternativeParents":["CHEMONTID:0002542","CHEMONTID:0001100","CHEMONTID:0001031","CHEMONTID:0004144","CHEMONTID:0001167","CHEMONTID:0004139","CHEMONTID:0000278","CHEMONTID:0001517","CHEMONTID:0004150"],"directParent":"CHEMONTID:0002019","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecularFramework":"Aromat...
{"ep":2,"jp":1,"us":2,"wo":2}
null
InChI=1S/C18H10F7N3O/c19-12-5-10(29-18(23,24)25)6-13(20)15(12)16(8-17(16,21)22)11-1-2-26-7-14(11)28-4-3-27-9-28/h1-7,9H,8H2
BCZGHSDOYZRHPT-UHFFFAOYSA-N
FC1=CC(OC(F)(F)F)=CC(F)=C1C1(CC1(F)F)C1=CC=NC=C1N1C=CN=C1
C18H10F7N3O
null
null
4-{1-[2,6-difluoro-4-(trifluoromethoxy)phenyl]-2,2-difluorocyclopropyl}-3-(1H-imidazol-1-yl)pyridine
null
null
null
InChI=1S/C9H9F3N2O3/c10-9(11,12)6-2-1-3-7(14(16)17)8(6)13-4-5-15/h1-3,13,15H,4-5H2
BCZMCWSGZVSWOL-UHFFFAOYSA-N
OCCNC1=C(C=CC=C1[N](=O)=O)C(F)(F)F
C9H9F3N2O3
C1=CC(=C(C(=C1)[N+](=O)[O-])NCCO)C(F)(F)F
2-[2-nitro-6-(trifluoromethyl)anilino]ethanol
2-{[2-nitro-6-(trifluoromethyl)phenyl]amino}ethan-1-ol
{"intermediateNodes":[],"alternativeParents":["CHEMONTID:0000036","CHEMONTID:0003924","CHEMONTID:0004612","CHEMONTID:0000284","CHEMONTID:0002458","CHEMONTID:0001897","CHEMONTID:0003633","CHEMONTID:0001508","CHEMONTID:0000286","CHEMONTID:0001517","CHEMONTID:0003610","CHEMONTID:0003865","CHEMONTID:0003940","CHEMONTID:000...
{"no":1,"tw":2,"in":1,"jp":2,"wo":1,"cn":3,"ep":3,"ca":1,"us":2}
null
InChI=1S/C17H16FN5O5S2/c1-10-6-22(2)9-23(10)7-14(24)20-13-4-3-11(5-12(13)18)30(27,28)21-16-15(17(25)26)19-8-29-16/h3-6,8-9,21H,7H2,1-2H3,(H-,20,24,25,26)
BCZOPOGCINVSRE-UHFFFAOYSA-N
CC1=C[N+](=CN1CC(=O)NC2=C(C=C(C=C2)S(=O)(=O)NC3=C(N=CS3)C(=O)[O-])F)C
C17H16FN5O5S2
CC1=C[N+](=CN1CC(=O)NC2=C(C=C(C=C2)S(=O)(=O)NC3=C(N=CS3)C(=O)[O-])F)C
5-[[4-[[2-(3,5-dimethylimidazol-3-ium-1-yl)acetyl]amino]-3-fluorophenyl]sulfonylamino]-1,3-thiazole-4-carboxylate
3-[({4-[(4-carboxylato-1,3-thiazol-5-yl)sulfamoyl]-2-fluorophenyl}carbamoyl)methyl]-1,4-dimethyl-1H-imidazol-3-ium
null
null
null
InChI=1S/C16H12N2O5/c1-23-12-4-2-3-10(7-12)9-17-15(19)13-6-5-11(18(21)22)8-14(13)16(17)20/h2-8H,9H2,1H3
BCZVBLRWOBBHEE-UHFFFAOYSA-N
COC1=CC=CC(CN2C(=O)C3=CC=C(C=C3C2=O)[N](=O)=O)=C1
C16H12N2O5
COC1=CC=CC(=C1)CN2C(=O)C3=C(C2=O)C=C(C=C3)[N+](=O)[O-]
2-[(3-methoxyphenyl)methyl]-5-nitroisoindole-1,3-dione
2-[(3-methoxyphenyl)methyl]-5-nitro-2,3-dihydro-1H-isoindole-1,3-dione
{"alternativeParents":["CHEMONTID:0000127","CHEMONTID:0004742","CHEMONTID:0004612","CHEMONTID:0004113","CHEMONTID:0000138","CHEMONTID:0000128","CHEMONTID:0001658","CHEMONTID:0003633","CHEMONTID:0001508","CHEMONTID:0004139","CHEMONTID:0000278","CHEMONTID:0003865","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:000360...
null
null
InChI=1S/C28H40NP.C3H5.Au/c1-29(2)25-5-3-4-6-26(25)30(27-13-19-7-20(14-27)9-21(8-19)15-27)28-16-22-10-23(17-28)12-24(11-22)18-28;1-2-3-1;/h3-6,19-24H,7-18H2,1-2H3;1H,2-3H2;/q;-1;+1
BDAASYAAXHSXPY-UHFFFAOYSA-N
CN(C)C1=C(C=CC=C1)[P]([Au+][CH-]1CC1)(C12CC3CC(CC(C3)C1)C2)C12CC3CC(CC(C3)C1)C2 |c:5,7,t:3,(7.78,4.63,;7.78,3.09,;9.12,2.31,;6.45,2.31,;5.11,3.09,;3.77,2.31,;3.77,.77,;5.11,,;6.45,.77,;5.11,4.63,;5.11,6.17,;5.11,7.71,;5.88,9.05,;4.34,9.05,;3.57,4.63,;2.87,6,;1.47,6,;,6.84,;.7,5.47,;,4.09,;1.47,3.26,;.78,4.63,;2.87,3.26...
C31H45AuNP
null
null
bis(adamantan-1-yl)[(cyclopropan-1-uid-1-yl)auriylium][2-(dimethylamino)phenyl]-λ⁵-phosphanyl
null
null
null
InChI=1S/C59H99N17O23/c1-15-24(4)43(75-52(91)32(12)66-49(88)29(9)70-58(97)44(34(14)77)76-53(92)33(13)67-46(85)26(6)63-45(84)25(5)60)57(96)74-38(21-42(82)83)54(93)62-22-40(79)71-37(20-23(2)3)56(95)69-31(11)50(89)72-35(17-19-41(80)81)55(94)68-28(8)48(87)64-27(7)47(86)65-30(10)51(90)73-36(59(98)99)16-18-39(61)78/h23-38,43...
BDADBUXIXVWWEF-FUDPODBASA-N
CC[C@H](C)[C@H](NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](C)N)[C@@H](C)O)C(=O)N[C@@H](CC(O)=O)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(O)=O
C59H99N17O23
null
null
(4S)-4-[(2S)-2-[(2S)-2-{2-[(2S)-2-[(2S,3S)-2-[(2S)-2-[(2S)-2-[(2S,3R)-2-[(2S)-2-[(2S)-2-[(2S)-2-aminopropanamido]propanamido]propanamido]-3-hydroxybutanamido]propanamido]propanamido]-3-methylpentanamido]-3-carboxypropanamido]acetamido}-4-methylpentanamido]propanamido]-4-{[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-3-carbamoyl-1-c...
null
null
null
InChI=1S/C22H22N4O3S/c1-3-4-7-14-26-16-18(21-8-5-6-9-22(21)26)15-23-25-30(28,29)20-12-10-19(11-13-20)24-17(2)27/h1,5-6,8-13,15-16,25H,4,7,14H2,2H3,(H,24,27)/b23-15+
BDAGJIOTEBXHKO-HZHRSRAPSA-N
CC(=O)NC1=CC=C(C=C1)[S](=O)(=O)N\N=C\C1=CN(CCCC#C)C2=CC=CC=C12
C22H22N4O3S
CC(=O)NC1=CC=C(C=C1)S(=O)(=O)NN=CC1=CN(CCCC#C)C2=CC=CC=C12
null
N-(4-{N'-[(1E)-[1-(pent-4-yn-1-yl)-1H-indol-3-yl]methylidene]hydrazinesulfonyl}phenyl)acetamide
null
null
null
InChI=1S/C13H16FNO/c1-2-3-9-13(10-14)15-16-11-12-7-5-4-6-8-12/h2,4-8H,1,3,9-11H2/b15-13+
BDAHTUUTBCSQDE-FYWRMAATSA-N
FC\C(CCC=C)=N\OCC1=CC=CC=C1
C13H16FNO
FCC(CCC=C)=NOCC1=CC=CC=C1
null
(E)-(benzyloxy)(1-fluorohex-5-en-2-ylidene)amine
null
null
null
InChI=1S/C24H26N4S/c1-18(2)7-8-19-9-11-20(12-10-19)23(28-27-16-22-15-26-17-29-22)24(3,4)21-6-5-13-25-14-21/h5-6,9-15,17-18,27H,16H2,1-4H3
BDAMNKDMLYZNLO-UHFFFAOYSA-N
CC(C)C#CC1=CC=C(C=C1)C(=NNCC1=CN=CS1)C(C)(C)C1=CN=CC=C1
C24H26N4S
null
null
3-{2-methyl-1-[4-(3-methylbut-1-yn-1-yl)phenyl]-1-{2-[(1,3-thiazol-5-yl)methyl]hydrazin-1-ylidene}propan-2-yl}pyridine
null
null
null
InChI=1S/6C4H10O.3Be.6ClH/c6*1-3-5-4-2;;;;;;;;;/h6*3-4H2,1-2H3;;;;6*1H/q;;;;;;3*+2;;;;;;/p-6
BDAYDKZITGWGGP-UHFFFAOYSA-H
CC[O](CC)[Be++]1([Cl-][Be++]([Cl-][Be++]([Cl-]1)([O](CC)CC)[O](CC)CC)([O](CC)CC)[O](CC)CC)[O](CC)CC.[Cl-].[Cl-].[Cl-]
C24H60Be3Cl6O6
null
null
hexakis(ethyl-λ³-oxy)cyclotriberyllachlorane-2,2,4,4,6,6-hexakis(ylium)-1,3,5-triuide trichloride
null
null
null
InChI=1S/C16H9F3N6O2/c1-9-7-21-15(22-8-9)26-12-4-5-13(27-16(17,18)19)23-14(12)11-3-2-10(6-20)24-25-11/h2-5,7-8H,1H3
BDAYDPCOCFRKJA-UHFFFAOYSA-N
CC1=CN=C(OC2=C(N=C(OC(F)(F)F)C=C2)C2=CC=C(N=N2)C#N)N=C1
C16H9F3N6O2
null
null
6-{3-[(5-methylpyrimidin-2-yl)oxy]-6-(trifluoromethoxy)pyridin-2-yl}pyridazine-3-carbonitrile
null
null
null
InChI=1S/C25H24O3S/c1-2-5-19(6-3-1)18-26-22-7-4-8-23(16-22)29-24-10-9-20-11-12-25(17-21(20)15-24)27-13-14-28-25/h1-10,15-16H,11-14,17-18H2
BDBBDWQFCKGPHI-UHFFFAOYSA-N
C(OC1=CC=CC(SC2=CC=C3CCC4(CC3=C2)OCCO4)=C1)C1=CC=CC=C1
C25H24O3S
null
null
7'-{[3-(benzyloxy)phenyl]sulfanyl}-3',4'-dihydro-1'H-spiro[1,3-dioxolane-2,2'-naphthalene]
null
null
null
InChI=1S/C23H33N3O6/c1-22(2,3)31-21(28)25-15-23(4,5)14-24-20(27)19-11-18(32-26-19)13-30-12-16-7-9-17(29-6)10-8-16/h7-11H,12-15H2,1-6H3,(H,24,27)(H,25,28)
BDBDADHZLBCODX-UHFFFAOYSA-N
COC1=CC=C(COCC2=CC(=NO2)C(=O)NCC(C)(C)CNC(=O)OC(C)(C)C)C=C1
C23H33N3O6
null
null
tert-butyl N-{3-[(5-{[(4-methoxyphenyl)methoxy]methyl}-1,2-oxazol-3-yl)formamido]-2,2-dimethylpropyl}carbamate
null
null
null
InChI=1S/C20H11NO9/c22-10-3-1-9(2-4-10)21-17(23)15(11-5-7-13(29-11)19(25)26)16(18(21)24)12-6-8-14(30-12)20(27)28/h1-8,22H,(H,25,26)(H,27,28)
BDBFFNIBSVBRDH-UHFFFAOYSA-N
C1=CC(=CC=C1N2C(=O)C(=C(C2=O)C3=CC=C(O3)C(=O)O)C4=CC=C(O4)C(=O)O)O
C20H11NO9
C1=CC(=CC=C1N2C(=O)C(=C(C2=O)C3=CC=C(O3)C(=O)O)C4=CC=C(O4)C(=O)O)O
5-[4-(5-carboxyfuran-2-yl)-1-(4-hydroxyphenyl)-2,5-dioxopyrrol-3-yl]furan-2-carboxylic acid
5-[4-(5-carboxyfuran-2-yl)-1-(4-hydroxyphenyl)-2,5-dioxo-2,5-dihydro-1H-pyrrol-3-yl]furan-2-carboxylic acid
{"intermediateNodes":[],"alternativeParents":["CHEMONTID:0001448","CHEMONTID:0004646","CHEMONTID:0003203","CHEMONTID:0001658","CHEMONTID:0002279","CHEMONTID:0000090","CHEMONTID:0004144","CHEMONTID:0003033","CHEMONTID:0002452","CHEMONTID:0004176","CHEMONTID:0004140","CHEMONTID:0001205","CHEMONTID:0004139","CHEMONTID:000...
{"us":1}
null
InChI=1S/C21H12BrCl2F5N4O2S2/c1-32-20(34)33(31-30-32)14-3-2-4-16(36-19(25)26)10(14)8-35-15-6-12(23)9(5-11(15)21(27,28)29)18-13(24)7-17(22)37-18/h2-7,19H,8H2,1H3
BDBIZSWPGZGKCP-UHFFFAOYSA-N
CN1N=NN(C1=O)C1=C(COC2=C(C=C(C3=C(Cl)C=C(Br)S3)C(Cl)=C2)C(F)(F)F)C(SC(F)F)=CC=C1
C21H12BrCl2F5N4O2S2
CN1N=NN(C1=O)C1=C(COC2=C(C=C(C3=C(Cl)C=C(Br)S3)C(Cl)=C2)C(F)(F)F)C(SC(F)F)=CC=C1
null
1-(2-{[4-(5-bromo-3-chlorothiophen-2-yl)-5-chloro-2-(trifluoromethyl)phenoxy]methyl}-3-[(difluoromethyl)sulfanyl]phenyl)-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C24H27ClFN5O3/c1-15(2)34-27-23(16-7-4-5-8-16)17-11-12-22(19(25)13-17)33-14-18-20(26)9-6-10-21(18)31-24(32)30(3)28-29-31/h6,9-13,15-16H,4-5,7-8,14H2,1-3H3
BDBKGGWECOBQPO-UHFFFAOYSA-N
CC(C)ON=C(C1CCCC1)C1=CC(Cl)=C(OCC2=C(C=CC=C2F)N2N=NN(C)C2=O)C=C1
C24H27ClFN5O3
null
null
1-{2-[(2-chloro-4-{cyclopentyl[(propan-2-yloxy)imino]methyl}phenoxy)methyl]-3-fluorophenyl}-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C28H29ClFNO3/c1-33-27(21-13-16-24(29)25(30)17-21)28(32)31-26-10-6-5-9-23(26)20-11-14-22(15-12-20)34-18-19-7-3-2-4-8-19/h2-4,7-8,11-17,23,26-27H,5-6,9-10,18H2,1H3,(H,31,32)
BDBLZXZQYLOSFU-UHFFFAOYSA-N
COC(C(=O)NC1CCCCC1C1=CC=C(OCC2=CC=CC=C2)C=C1)C1=CC(F)=C(Cl)C=C1
C28H29ClFNO3
COC(C(=O)NC1CCCCC1C1=CC=C(OCC2=CC=CC=C2)C=C1)C1=CC(F)=C(Cl)C=C1
null
N-{2-[4-(benzyloxy)phenyl]cyclohexyl}-2-(4-chloro-3-fluorophenyl)-2-methoxyacetamide
null
null
null
InChI=1S/C54H82N14O18/c1-6-27(4)43(68-49(81)37(23-41(56)73)63-46(78)34(17-18-42(74)75)61-50(82)39(24-69)66-44(76)28(5)60-45(77)33(55)8-7-19-59-54(57)58)52(84)64-36(22-30-11-15-32(72)16-12-30)48(80)67-40(25-70)51(83)62-35(21-29-9-13-31(71)14-10-29)47(79)65-38(53(85)86)20-26(2)3/h9-16,26-28,33-40,43,69-72H,6-8,17-25,55H2...
BDBSUYRKIIIPPV-HCGCTWKWSA-N
CC[C@H](C)[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@@H](N)CCCNC(N)=N)C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)N[C@@H](CC(C)C)C(O)=O
C54H82N14O18
CCC(C)C(NC(=O)C(CC(N)=O)NC(=O)C(CCC(O)=O)NC(=O)C(CO)NC(=O)C(C)NC(=O)C(N)CCCNC(N)=N)C(=O)NC(CC1=CC=C(O)C=C1)C(=O)NC(CO)C(=O)NC(CC1=CC=C(O)C=C1)C(=O)NC(CC(C)C)C(O)=O
null
(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S,3S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-amino-5-carbamimidamidopentanamido]propanamido]-3-hydroxypropanamido]-4-carboxybutanamido]-3-carbamoylpropanamido]-3-methylpentanamido]-3-(4-hydroxyphenyl)propanamido]-3-hydroxypropanamido]-3-(4-hydroxyphenyl)propanamido]-4-methylpentanoi...
null
null
null
InChI=1S/C20H22N2O3S.C12H9ClN2O3/c1-6-7-16(23)25-19-12(3)21-22(5)20(24)18(19)17-13(4)26-15-9-8-11(2)10-14(15)17;13-11-10(18-8-4-2-1-3-5-8)7-6-9(12(11)14)15(16)17/h8-10H,6-7H2,1-5H3;1-7H,14H2
BDBUHJQWUSVHEH-UHFFFAOYSA-N
NC1=C(C=CC(OC2=CC=CC=C2)=C1Cl)[N](=O)=O.CCCC(=O)OC1=C(C2=C(C)SC3=CC=C(C)C=C23)C(=O)N(C)N=C1C
C32H31ClN4O6S
null
null
2-chloro-6-nitro-3-phenoxyaniline; 5-(2,5-dimethyl-1-benzothiophen-3-yl)-1,3-dimethyl-6-oxo-1,6-dihydropyridazin-4-yl butanoate
null
null
null
InChI=1S/C24H22N2O2/c25-19-9-13-21(14-10-19)27-24(28-22-15-11-20(26)12-16-22)17-5-4-8-23(24)18-6-2-1-3-7-18/h1-16H,17,25-26H2
BDBXHBMERAFUSD-UHFFFAOYSA-N
C1C=CC=C(C1(OC2=CC=C(C=C2)N)OC3=CC=C(C=C3)N)C4=CC=CC=C4
C24H22N2O2
C1C=CC=C(C1(OC2=CC=C(C=C2)N)OC3=CC=C(C=C3)N)C4=CC=CC=C4
4-[1-(4-aminophenoxy)-2-phenylcyclohexa-2,4-dien-1-yl]oxyaniline
4-{[1-(4-aminophenoxy)-2-phenylcyclohexa-2,4-dien-1-yl]oxy}aniline
{"alternativeParents":["CHEMONTID:0004742","CHEMONTID:0000284","CHEMONTID:0004472","CHEMONTID:0002453","CHEMONTID:0004557","CHEMONTID:0004150"],"directParent":"CHEMONTID:0002341","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecularFramework":"Aromatic homomonocyclic compounds","substituents":["Phenoxy compou...
null
null
InChI=1S/C23H20F4N4O2S3/c1-4-35-21-20(34-3)11-19(36-21)13-8-9-18(16(24)10-13)33-12-14-15(23(25,26)27)6-5-7-17(14)31-22(32)30(2)28-29-31/h5-11H,4,12H2,1-3H3
BDBZCHNSFZMCTJ-UHFFFAOYSA-N
CCSC1=C(SC)C=C(S1)C1=CC(F)=C(OCC2=C(C=CC=C2C(F)(F)F)N2N=NN(C)C2=O)C=C1
C23H20F4N4O2S3
null
null
1-[2-({4-[5-(ethylsulfanyl)-4-(methylsulfanyl)thiophen-2-yl]-2-fluorophenoxy}methyl)-3-(trifluoromethyl)phenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C23H19Cl2NO2S/c1-15-2-11-20(12-3-15)29(27,28)26-22-13-10-19(25)14-21(22)23(16-4-5-16)17-6-8-18(24)9-7-17/h2-3,6-14,26H,4-5H2,1H3
BDCBPRLXMYHURS-UHFFFAOYSA-N
CC1=CC=C(C=C1)[S](=O)(=O)NC1=C(C=C(Cl)C=C1)C(=C1CC1)C1=CC=C(Cl)C=C1
C23H19Cl2NO2S
null
null
N-{4-chloro-2-[(4-chlorophenyl)(cyclopropylidene)methyl]phenyl}-4-methylbenzene-1-sulfonamide
null
null
null
InChI=1S/C26H24Cl2N2O5S/c27-18-10-8-17(9-11-18)26-21(16-6-2-1-3-7-16)23(36(33,34)30-12-4-5-13-30)24(31)25(26,32)22-19(28)14-29-15-20(22)35-26/h1-3,6-11,14-15,21,23-24,31-32H,4-5,12-13H2/t21-,23-,24-,25+,26+/m1/s1
BDCCHYCCDRZXST-YQVWZVKMSA-N
O[C@@H]1[C@@H]([C@@H](C2=CC=CC=C2)[C@@]2(OC3=CN=CC(Cl)=C3[C@]12O)C1=CC=C(Cl)C=C1)[S](=O)(=O)N1CCCC1
C26H24Cl2N2O5S
OC1C(C(C2=CC=CC=C2)C2(OC3=CN=CC(Cl)=C3C12O)C1=CC=C(Cl)C=C1)S(=O)(=O)N1CCCC1
null
(2S,3S,4R,5S,6R)-12-chloro-6-(4-chlorophenyl)-5-phenyl-4-(pyrrolidine-1-sulfonyl)-7-oxa-10-azatricyclo[6.4.0.0²,⁶]dodeca-1(12),8,10-triene-2,3-diol
null
null
null
InChI=1S/C16H26N4O3S/c1-24(22,23)16-18-14(19-20-16)12-9-5-6-10-13(12)15(21)17-11-7-3-2-4-8-11/h11-13H,2-10H2,1H3,(H,17,21)(H,18,19,20)
BDCDIPMBQPWRCT-UHFFFAOYSA-N
C[S](=O)(=O)C1=NN=C(N1)C1CCCCC1C(=O)NC1CCCCC1
C16H26N4O3S
null
null
N-cyclohexyl-2-(5-methanesulfonyl-4H-1,2,4-triazol-3-yl)cyclohexane-1-carboxamide
null
null
null
InChI=1S/C24H25F3N2O/c1-16-20-15-19(30-24(25,26)27)9-10-21(20)28-22(16)17-11-13-23(14-12-17,29(2)3)18-7-5-4-6-8-18/h4-11,13,15,17,28H,12,14H2,1-3H3
BDCKRGOGJCRRLK-UHFFFAOYSA-N
CN(C)C1(CCC(C=C1)C1=C(C)C2=CC(OC(F)(F)F)=CC=C2N1)C1=CC=CC=C1
C24H25F3N2O
null
null
N,N-dimethyl-4-[3-methyl-5-(trifluoromethoxy)-1H-indol-2-yl]-1-phenylcyclohex-2-en-1-amine
null
null
null
InChI=1S/C17H17N5O2/c23-16(18-11-13-6-2-1-3-7-13)10-17(24)19-12-22-15-9-5-4-8-14(15)20-21-22/h1-9H,10-12H2,(H,18,23)(H,19,24)
BDCLKADTVXAVAW-UHFFFAOYSA-N
O=C(CC(=O)NCC1=CC=CC=C1)NCN1N=NC2=CC=CC=C12
C17H17N5O2
null
null
N-[(1H-1,2,3-benzotriazol-1-yl)methyl]-N'-benzylpropanediamide
null
null
null
InChI=1S/C20H23N3O/c1-22(2)14-15-23-19-10-6-5-9-17(19)18(21-23)13-12-16-8-4-7-11-20(16)24-3/h4-13H,14-15H2,1-3H3
BDCLMSRYQWKLNQ-UHFFFAOYSA-N
COC1=C(C=CC2=NN(CCN(C)C)C3=CC=CC=C23)C=CC=C1
C20H23N3O
null
null
(2-{3-[2-(2-methoxyphenyl)ethenyl]-1H-indazol-1-yl}ethyl)dimethylamine
null
null
null
InChI=1S/C18H14BrClF2N2O2/c1-2-26-17(25)7-14(10-3-12(21)6-13(22)4-10)16(8-23)15-5-11(19)9-24-18(15)20/h3-6,9,14,16H,2,7H2,1H3/t14-,16+/m0/s1
BDCOOXVTDBLAHQ-GOEBONIOSA-N
CCOC(=O)C[C@H]([C@@H](C#N)C1=C(Cl)N=CC(Br)=C1)C1=CC(F)=CC(F)=C1
C18H14BrClF2N2O2
null
null
ethyl (3R,4R)-4-(5-bromo-2-chloropyridin-3-yl)-4-cyano-3-(3,5-difluorophenyl)butanoate
null
null
null
InChI=1S/C15H20ClN3O3S/c1-9-6-14(22-5)10(2)11(3)15(9)23(20,21)18-8-13-12(16)7-17-19(13)4/h6-7,18H,8H2,1-5H3
BDCQQDXUOWCREV-UHFFFAOYSA-N
COC1=C(C)C(C)=C(C(C)=C1)[S](=O)(=O)NCC1=C(Cl)C=NN1C
C15H20ClN3O3S
null
null
N-[(4-chloro-1-methyl-1H-pyrazol-5-yl)methyl]-4-methoxy-2,3,6-trimethylbenzene-1-sulfonamide
null
null
null
InChI=1S/C25H27BrCl2N2O4S/c1-2-5-23(30-35(32,33)17-4-14-27)25(31)29-15-13-20-9-12-24(22(28)18-20)34-16-3-6-19-7-10-21(26)11-8-19/h2,7-12,18,23,30H,1,4-5,13-17H2,(H,29,31)
BDCRWSYDVIMPDS-UHFFFAOYSA-N
ClCCC[S](=O)(=O)NC(CC=C)C(=O)NCCC1=CC(Cl)=C(OCC#CC2=CC=C(Br)C=C2)C=C1
C25H27BrCl2N2O4S
ClCCCS(=O)(=O)NC(CC=C)C(=O)NCCC1=CC(Cl)=C(OCC#CC2=CC=C(Br)C=C2)C=C1
null
N-[2-(4-{[3-(4-bromophenyl)prop-2-yn-1-yl]oxy}-3-chlorophenyl)ethyl]-2-(3-chloropropanesulfonamido)pent-4-enamide
null
null
null
InChI=1S/C23H32FN5O4/c1-8-33-20(31)23(5,6)27(7)19(30)17-14(22(2,3)4)13-15(24)18(25-17)29-21(32)28-12-10-9-11-16(28)26-29/h13H,8-12H2,1-7H3
BDCUEAKYHVGBCB-UHFFFAOYSA-N
CCOC(=O)C(C)(C)N(C)C(=O)C1=NC(N2N=C3CCCCN3C2=O)=C(F)C=C1C(C)(C)C
C23H32FN5O4
null
null
ethyl 2-[1-(3-tert-butyl-5-fluoro-6-{3-oxo-2H,3H,5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridin-2-yl}pyridin-2-yl)-N-methylformamido]-2-methylpropanoate
null
null
null
InChI=1S/C5H14NO4P/c1-5(7)4-6-11(8,9-2)10-3/h5,7H,4H2,1-3H3,(H,6,8)
BDCWFTMAUQGDFY-UHFFFAOYSA-N
CO[P](=O)(NCC(C)O)OC
C5H14NO4P
null
null
1-[(dimethoxyphosphoryl)amino]propan-2-ol
null
null
null
InChI=1S/C17H17N5O2/c1-10-19-17(24-21-10)12-3-5-14-11(7-12)4-6-15(14)20-16(23)13-8-18-22(2)9-13/h3,5,7-9,15H,4,6H2,1-2H3,(H,20,23)/t15-/m1/s1
BDCWXSGXFMTPMS-OAHLLOKOSA-N
CC1=NOC(=N1)C2=CC3=C(C=C2)[C@@H](CC3)NC(=O)C4=CN(N=C4)C
C17H17N5O2
CC1=NOC(=N1)C2=CC3=C(C=C2)C(CC3)NC(=O)C4=CN(N=C4)C
1-methyl-N-[(1R)-5-(3-methyl-1,2,4-oxadiazol-5-yl)-2,3-dihydro-1H-inden-1-yl]pyrazole-4-carboxamide
1-methyl-N-[(1R)-5-(3-methyl-1,2,4-oxadiazol-5-yl)-2,3-dihydro-1H-inden-1-yl]-1H-pyrazole-4-carboxamide
null
null
null
InChI=1S/C34H51N5O2S2.BrH/c1-7-9-19-34(20-10-8-2)26-43(40,41)31-18-17-29(38(3)4)25-30(31)33(37-34)27-14-13-15-28(24-27)36-32(42)16-11-12-22-39(5,6)23-21-35;/h13-15,17-18,24-25,33,37H,7-12,16,19-20,22-23,26H2,1-6H3;1H
BDCXRVGRKGOVFJ-UHFFFAOYSA-N
[Br-].CCCCC1(CCCC)C[S](=O)(=O)C2=CC=C(C=C2C(N1)C1=CC(NC(=S)CCCC[N+](C)(C)CC#N)=CC=C1)N(C)C
C34H52BrN5O2S2
null
null
(cyanomethyl)[4-({3-[3,3-dibutyl-7-(dimethylamino)-1,1-dioxo-2,3,4,5-tetrahydro-1λ⁶,4-benzothiazepin-5-yl]phenyl}carbamothioyl)butyl]dimethylazanium bromide
null
null
null
InChI=1S/C46H52ClNO8/c1-26(2)12-17-32-38-33(19-21-44(7,54-38)20-10-11-27(3)25-48-31-15-13-30(47)14-16-31)39(52-8)36-37(49)34-23-29-24-35-43(5,6)56-45(41(29)50,46(34,35)55-40(32)36)22-18-28(4)42(51)53-9/h11-16,18-19,21,23,29,35,48H,10,17,20,22,24-25H2,1-9H3/b27-11+,28-18-/t29-,35+,44-,45+,46-/m1/s1
BDCYCGATVQJQLB-UFUUUBBISA-N
[H][C@@]12C[C@@]3([H])C=C4C(=O)C5=C(OC)C6=C(O[C@](C)(CC\C=C(/C)CNC7=CC=C(Cl)C=C7)C=C6)C(CC=C(C)C)=C5O[C@@]14[C@@](C\C=C(\C)C(=O)OC)(OC2(C)C)C3=O
C46H52ClNO8
[H]C12CC3([H])C=C4C(=O)C5=C(OC)C6=C(OC(C)(CCC=C(C)CNC7=CC=C(Cl)C=C7)C=C6)C(CC=C(C)C)=C5OC14C(CC=C(C)C(=O)OC)(OC2(C)C)C3=O
null
methyl (2Z)-4-[(1S,2S,8R,17S,19R)-8-[(3E)-5-[(4-chlorophenyl)amino]-4-methylpent-3-en-1-yl]-12-methoxy-8,21,21-trimethyl-5-(3-methylbut-2-en-1-yl)-14,18-dioxo-3,7,20-trioxahexacyclo[15.4.1.0²,¹⁵.0²,¹⁹.0⁴,¹³.0⁶,¹¹]docosa-4,6(11),9,12,15-pentaen-19-yl]-2-methylbut-2-enoate
null
null
null
InChI=1S/C19H17ClF2N2O2/c1-2-6-26-18(25)8-14(19-16(20)4-3-5-17(19)22)15(9-23)12-7-13(21)11-24-10-12/h3-5,7,10-11,14-15H,2,6,8H2,1H3/t14-,15+/m0/s1
BDDCERRVWMRHPQ-LSDHHAIUSA-N
CCCOC(=O)C[C@@H]([C@H](C#N)C1=CN=CC(F)=C1)C1=C(Cl)C=CC=C1F
C19H17ClF2N2O2
null
null
propyl (3S,4S)-3-(2-chloro-6-fluorophenyl)-4-cyano-4-(5-fluoropyridin-3-yl)butanoate
null
null
null
InChI=1S/C19H19F3N4O2S/c1-11(2)23-17(27)14-10-29-15(24-14)5-3-4-12-6-8-13(9-7-12)16-25-18(28-26-16)19(20,21)22/h6-11H,3-5H2,1-2H3,(H,23,27)
BDDDFLCASKJZND-UHFFFAOYSA-N
CC(C)NC(=O)C1=CSC(CCCC2=CC=C(C=C2)C2=NOC(=N2)C(F)(F)F)=N1
C19H19F3N4O2S
null
null
N-(propan-2-yl)-2-(3-{4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl}propyl)-1,3-thiazole-4-carboxamide
null
null
null
InChI=1S/C25H22F4N4O4/c1-13-9-21(36-12-16-18(26)5-4-6-19(16)33-24(34)32(2)30-31-33)17(25(27,28)29)10-15(13)23-22(35-3)11-20(37-23)14-7-8-14/h4-6,9-11,14H,7-8,12H2,1-3H3
BDDDPMIGLXIMBK-UHFFFAOYSA-N
COC1=C(OC(=C1)C1CC1)C1=CC(=C(OCC2=C(C=CC=C2F)N2N=NN(C)C2=O)C=C1C)C(F)(F)F
C25H22F4N4O4
null
null
1-(2-{[4-(5-cyclopropyl-3-methoxyfuran-2-yl)-5-methyl-2-(trifluoromethyl)phenoxy]methyl}-3-fluorophenyl)-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C19H20N2O4/c22-17(21-24)14-6-8-16(9-7-14)20-18(23)19(10-12-25-13-11-19)15-4-2-1-3-5-15/h1-9,24H,10-13H2,(H,20,23)(H,21,22)
BDDFTHXWMIKMQG-UHFFFAOYSA-N
C1COCCC1(C2=CC=CC=C2)C(=O)NC3=CC=C(C=C3)C(=O)NO
C19H20N2O4
C1COCCC1(C2=CC=CC=C2)C(=O)NC3=CC=C(C=C3)C(=O)NO
N-[4-(hydroxycarbamoyl)phenyl]-4-phenyloxane-4-carboxamide
N-[4-(hydroxycarbamoyl)phenyl]-4-phenyloxane-4-carboxamide
null
null
null
InChI=1S/C24H28N4O4/c1-7-16-11-18(24(30)31)12-17(8-2)23(16)27-26-20-14-22(32-6)21(28(9-3)10-4)13-19(20)25-15(5)29/h1,11-14H,8-10H2,2-6H3,(H,25,29)(H,30,31)
BDDGATIUWCWHIQ-UHFFFAOYSA-N
CCN(CC)C1=C(OC)C=C(N=NC2=C(CC)C=C(C=C2C#C)C(O)=O)C(NC(C)=O)=C1
C24H28N4O4
null
null
4-{2-[4-(diethylamino)-2-acetamido-5-methoxyphenyl]diazen-1-yl}-3-ethyl-5-ethynylbenzoic acid
null
null
null
InChI=1S/C22H20Cl2F2O2S2/c1-10-7-18(24)15(13-5-6-17(23)16(8-13)22(25)26)9-14(10)19-20(27)11(2)30(28)12(3)21(19)29-4/h5-9,11-12,22H,1-4H3
BDDHTVYNZCAHCK-UHFFFAOYSA-N
CSC1=C(C(=O)C(C)[S](=O)C1C)C1=CC(=C(Cl)C=C1C)C1=CC(C(F)F)=C(Cl)C=C1
C22H20Cl2F2O2S2
null
null
4-[4',6-dichloro-3'-(difluoromethyl)-4-methyl-[1,1'-biphenyl]-3-yl]-2,6-dimethyl-5-(methylsulfanyl)-3,6-dihydro-2H-1λ⁴-thiopyran-1,3-dione
null
null
null
InChI=1S/C28H30N4O5/c1-7-36-21-12-19(13-22(14-21)37-8-2)26-29-15-23(25(33)24-18(5)30-31(6)28(24)35)27(34)32(26)20-10-9-16(3)17(4)11-20/h9-15,35H,7-8H2,1-6H3
BDDHZOKUXPJCRB-UHFFFAOYSA-N
CCOC1=CC(=CC(OCC)=C1)C1=NC=C(C(=O)C2=C(O)N(C)N=C2C)C(=O)N1C1=CC(C)=C(C)C=C1
C28H30N4O5
null
null
2-(3,5-diethoxyphenyl)-3-(3,4-dimethylphenyl)-5-(5-hydroxy-1,3-dimethyl-1H-pyrazole-4-carbonyl)-3,4-dihydropyrimidin-4-one
null
null
null
InChI=1S/C11H13F2N3O2/c1-8(17)18-6-9-4-14-10(15-5-9)16-3-2-11(12,13)7-16/h4-5H,2-3,6-7H2,1H3
BDDJQPCMUATJSO-UHFFFAOYSA-N
CC(=O)OCC1=CN=C(N=C1)N2CCC(C2)(F)F
C11H13F2N3O2
CC(=O)OCC1=CN=C(N=C1)N2CCC(C2)(F)F
[2-(3,3-difluoropyrrolidin-1-yl)pyrimidin-5-yl]methyl acetate
[2-(3,3-difluoropyrrolidin-1-yl)pyrimidin-5-yl]methyl acetate
null
null
null
InChI=1S/C56H37N3OS2/c1-4-17-39(18-5-1)57(42-28-30-54-49(36-42)47-23-11-14-26-52(47)61-54)44-33-45(35-46(34-44)59(41-21-8-3-9-22-41)56-32-38-16-10-13-25-51(38)60-56)58(40-19-6-2-7-20-40)43-29-31-55-50(37-43)48-24-12-15-27-53(48)62-55/h1-37H
BDDPWMGDCUYGKG-UHFFFAOYSA-N
O1C(=CC2=CC=CC=C12)N(C1=CC=CC=C1)C1=CC(=CC(=C1)N(C1=CC=CC=C1)C1=CC=C2SC3=CC=CC=C3C2=C1)N(C1=CC=CC=C1)C1=CC=C2SC3=CC=CC=C3C2=C1
C56H37N3OS2
O1C(=CC2=CC=CC=C12)N(C1=CC=CC=C1)C1=CC(=CC(=C1)N(C1=CC=CC=C1)C1=CC=C2SC3=CC=CC=C3C2=C1)N(C1=CC=CC=C1)C1=CC=C2SC3=CC=CC=C3C2=C1
null
N1-(1-benzofuran-2-yl)-N1,N3,N5-triphenyl-N3,N5-bis({8-thiatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaen-4-yl})benzene-1,3,5-triamine
null
null
null
InChI=1S/C24H27F3N4O3/c1-13-10-30(11-14(13)2)17-8-9-18(33-4)16(21(17)34-5)12-31(15-6-7-15)24(32)19-20(22(25)26)28-29(3)23(19)27/h8-11,15,22H,6-7,12H2,1-5H3
BDDPYNHJMSSEKD-UHFFFAOYSA-N
COC1=CC=C(N2C=C(C)C(C)=C2)C(OC)=C1CN(C1CC1)C(=O)C1=C(F)N(C)N=C1C(F)F
C24H27F3N4O3
null
null
N-cyclopropyl-3-(difluoromethyl)-N-{[3-(3,4-dimethyl-1H-pyrrol-1-yl)-2,6-dimethoxyphenyl]methyl}-5-fluoro-1-methyl-1H-pyrazole-4-carboxamide
null
null
null
InChI=1S/C26H30N4O5.C7H5NO4/c1-34-26(33)23(15-21-16-27-17-28-21)29-25(32)20(14-24(31)30-9-11-35-12-10-30)13-19-7-4-6-18-5-2-3-8-22(18)19;9-7(10)5-2-1-3-6(4-5)8(11)12/h2-8,16-17,20,23H,9-15H2,1H3,(H,27,28)(H,29,32);1-4H,(H,9,10)/t20-,23+;/m1./s1
BDDQPFDTNXYFIH-ZOLWKPHLSA-N
OC(=O)C1=CC(=CC=C1)[N](=O)=O.COC(=O)[C@H](CC1=CN=CN1)NC(=O)[C@@H](CC(=O)N1CCOCC1)CC1=CC=CC2=C1C=CC=C2
C33H35N5O9
null
null
3-nitrobenzoic acid; methyl (2S)-3-(1H-imidazol-5-yl)-2-[(2R)-4-(morpholin-4-yl)-2-[(naphthalen-1-yl)methyl]-4-oxobutanamido]propanoate
null
null
null
InChI=1S/C20H21F3N6O4S/c1-5-34-18(25-24-17(33-20(21,22)23)14-9-10-31-13(14)3)32-11-15-12(2)7-6-8-16(15)29-19(30)28(4)26-27-29/h6-10H,5,11H2,1-4H3
BDDYCXFPJAPBLO-UHFFFAOYSA-N
CCSC(OCC1=C(C=CC=C1C)N1N=NN(C)C1=O)=NN=C(OC(F)(F)F)C1=C(C)OC=C1
C20H21F3N6O4S
null
null
1-(2-{[(ethylsulfanyl)({[(2-methylfuran-3-yl)(trifluoromethoxy)methylidene]amino}imino)methoxy]methyl}-3-methylphenyl)-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C28H27ClFNO3/c1-18(2)12-13-19-14-15-24-22(16-19)28(33,21-9-5-4-6-10-21)26(34-3)27(32)31(24)17-20-8-7-11-23(29)25(20)30/h4-16,18,26,33H,17H2,1-3H3/b13-12+
BDECFBHEBYZJGK-OUKQBFOZSA-N
COC1C(=O)N(CC2=C(F)C(Cl)=CC=C2)C2=CC=C(\C=C\C(C)C)C=C2C1(O)C1=CC=CC=C1
C28H27ClFNO3
null
null
1-[(3-chloro-2-fluorophenyl)methyl]-4-hydroxy-3-methoxy-6-[(1E)-3-methylbut-1-en-1-yl]-4-phenyl-1,2,3,4-tetrahydroquinolin-2-one
null
null
null
InChI=1S/C24H23FN6O3/c1-6-16-9-8-10-20(31-24(32)29(4)27-28-31)17(16)13-34-22-12-18(25)21(11-15(22)3)30-14-26-23(33-5)19(30)7-2/h1,8-12,14H,7,13H2,2-5H3
BDEDGMKAYOMMJE-UHFFFAOYSA-N
CCC1=C(OC)N=CN1C1=CC(C)=C(OCC2=C(C=CC=C2C#C)N2N=NN(C)C2=O)C=C1F
C24H23FN6O3
null
null
1-(2-{[4-(5-ethyl-4-methoxy-1H-imidazol-1-yl)-5-fluoro-2-methylphenoxy]methyl}-3-ethynylphenyl)-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C17H15Cl2N3O2S/c1-11(10-23-6-5-20)7-15(25)13-3-2-4-14(19)16(13)24-17-21-8-12(18)9-22-17/h2-4,8-9,11H,6-7,10H2,1H3
BDEHLFKEMLYWHE-UHFFFAOYSA-N
CC(COCC#N)CC(=S)C1=C(OC2=NC=C(Cl)C=N2)C(Cl)=CC=C1
C17H15Cl2N3O2S
null
null
2-(4-{3-chloro-2-[(5-chloropyrimidin-2-yl)oxy]phenyl}-2-methyl-4-sulfanylidenebutoxy)acetonitrile
null
null
null
InChI=1S/C21H19ClN8O3/c1-4-32-19-8-14(10-23)17(11-24-19)29-18(22)9-20(25-29)33-12-15-13(2)6-5-7-16(15)30-21(31)28(3)26-27-30/h5-9,11H,4,12H2,1-3H3
BDEIMVGPDBPQRN-UHFFFAOYSA-N
CCOC1=NC=C(N2N=C(OCC3=C(C=CC=C3C)N3N=NN(C)C3=O)C=C2Cl)C(=C1)C#N
C21H19ClN8O3
null
null
5-(5-chloro-3-{[2-methyl-6-(4-methyl-5-oxo-4,5-dihydro-1H-1,2,3,4-tetrazol-1-yl)phenyl]methoxy}-1H-pyrazol-1-yl)-2-ethoxypyridine-4-carbonitrile
null
null
null
InChI=1S/C27H28F3N7O2S/c1-16(37(4)5)35-36-25-34-22(17-9-11-20(12-10-17)39-27(28,29)30)23(40-25)21-13-14-31-24(33-21)32-19-8-6-7-18(15-19)26(2,3)38/h6-15,38H,1-5H3,(H,34,36)(H,31,32,33)/b35-16-
BDEUGDRFLCPFMG-NKHVPTTDSA-N
CN(C)C(\C)=N/NC1=NC(=C(S1)C1=NC(NC2=CC(=CC=C2)C(C)(C)O)=NC=C1)C1=CC=C(OC(F)(F)F)C=C1
C27H28F3N7O2S
CN(C)C(C)=NNC1=NC(=C(S1)C1=NC(NC2=CC(=CC=C2)C(C)(C)O)=NC=C1)C1=CC=C(OC(F)(F)F)C=C1
null
(Z)-N'-{[5-(2-{[3-(2-hydroxypropan-2-yl)phenyl]amino}pyrimidin-4-yl)-4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]amino}-N,N-dimethylethanimidamide
null
null
null
InChI=1S/C19H14F7N3/c1-12-9-28-10-16(29-6-5-27-11-29)15(12)8-17(20,21)13-3-2-4-14(7-13)18(22,23)19(24,25)26/h2-7,9-11H,8H2,1H3
BDEURHHGNMABMS-UHFFFAOYSA-N
CC1=C(CC(F)(F)C2=CC(=CC=C2)C(F)(F)C(F)(F)F)C(=CN=C1)N1C=CN=C1
C19H14F7N3
null
null
4-{2,2-difluoro-2-[3-(1,1,2,2,2-pentafluoroethyl)phenyl]ethyl}-3-(1H-imidazol-1-yl)-5-methylpyridine
null
null
null
InChI=1S/C49H32O/c1-49(2)41-28-31(24-25-33(41)39-26-27-43-47(48(39)49)40-22-10-14-30-15-11-23-42(50-43)45(30)40)44-35-17-5-7-19-37(35)46(38-20-8-6-18-36(38)44)34-21-9-13-29-12-3-4-16-32(29)34/h3-28H,1-2H3/i3D,4D,9D,12D,13D,16D,21D
BDEWUKQHABFEFX-MAIXBISQSA-N
[2H]C1=C([2H])C2=C(C([2H])=C1[2H])C(=C([2H])C([2H])=C2[2H])C1=C2C=CC=CC2=C(C2=CC=C3C4=C(C5=C(OC6=CC=CC7=C6C5=CC=C7)C=C4)C(C)(C)C3=C2)C2=C1C=CC=C2
C49H32O
[2H]C1=C([2H])C2=C(C([2H])=C1[2H])C(=C([2H])C([2H])=C2[2H])C1=C2C=CC=CC2=C(C2=CC=C3C4=C(C5=C(OC6=CC=CC7=C6C5=CC=C7)C=C4)C(C)(C)C3=C2)C2=C1C=CC=C2
null
4,4-dimethyl-7-{10-[(2,3,4,5,6,7,8-²H₇)naphthalen-1-yl]anthracen-9-yl}-15-oxahexacyclo[14.7.1.0²,¹⁴.0³,¹¹.0⁵,¹⁰.0²⁰,²⁴]tetracosa-1(23),2(14),3(11),5,7,9,12,16,18,20(24),21-undecaene
null
null
null
InChI=1S/C20H17IN8O3/c1-3-31-17-6-4-5-16(29-20(30)27(2)25-26-29)14(17)12-32-18-7-8-28(24-18)19-13(9-22)10-23-11-15(19)21/h4-8,10-11H,3,12H2,1-2H3
BDEXNINFJFPRCY-UHFFFAOYSA-N
CCOC1=CC=CC(N2N=NN(C)C2=O)=C1COC1=NN(C=C1)C1=C(I)C=NC=C1C#N
C20H17IN8O3
null
null
4-(3-{[2-ethoxy-6-(4-methyl-5-oxo-4,5-dihydro-1H-1,2,3,4-tetrazol-1-yl)phenyl]methoxy}-1H-pyrazol-1-yl)-5-iodopyridine-3-carbonitrile
null
null
null
InChI=1S/C26H31ClFN5O4/c1-6-18(35)32-10-11-33-15(12-32)13-37-23-20(25(33)36)24(30-26(2,3)14-31(4)5)29-22(21(23)27)19-16(28)8-7-9-17(19)34/h6-9,15,34H,1,10-14H2,2-5H3,(H,29,30)/t15-/m1/s1
BDFHEFXUHPTWHD-OAHLLOKOSA-N
CC(C)(CN(C)C)NC1=NC(=C(C2=C1C(=O)N3CCN(C[C@@H]3CO2)C(=O)C=C)Cl)C4=C(C=CC=C4F)O
C26H31ClFN5O4
CC(C)(CN(C)C)NC1=NC(=C(C2=C1C(=O)N3CCN(CC3CO2)C(=O)C=C)Cl)C4=C(C=CC=C4F)O
(11R)-7-chloro-4-[[1-(dimethylamino)-2-methylpropan-2-yl]amino]-6-(2-fluoro-6-hydroxyphenyl)-13-prop-2-enoyl-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-2-one
(11R)-7-chloro-4-{[1-(dimethylamino)-2-methylpropan-2-yl]amino}-6-(2-fluoro-6-hydroxyphenyl)-13-(prop-2-enoyl)-9-oxa-1,5,13-triazatricyclo[9.4.0.0³,⁸]pentadeca-3,5,7-trien-2-one
null
null
null
InChI=1S/C16H16N8S2/c1-4-25-16-17-15(26-22-16)19-18-13-12(11-8-6-5-7-9-11)21-24-10(2)20-23(3)14(13)24/h5-9H,4H2,1-3H3
BDFIUAHWQFUJRJ-UHFFFAOYSA-N
CCSC1=NSC(N=NC2=C3N(C)N=C(C)N3N=C2C2=CC=CC=C2)=N1
C16H16N8S2
null
null
5-(2-{1,3-dimethyl-6-phenyl-1H-pyrazolo[3,2-c][1,2,4]triazol-7-yl}diazen-1-yl)-3-(ethylsulfanyl)-1,2,4-thiadiazole
null
null
null
InChI=1S/C21H15ClN4O4S/c1-29-16-6-4-14(5-7-16)24-23-12-18-21-19(30-25-18)10-15(26(27)28)11-20(21)31-17-8-2-13(22)3-9-17/h2-12,24H,1H3
BDFJLICBMNPYPI-UHFFFAOYSA-N
COC1=CC=C(NN=CC2=NOC3=CC(=CC(SC4=CC=C(Cl)C=C4)=C23)[N](=O)=O)C=C1
C21H15ClN4O4S
null
null
4-[(4-chlorophenyl)sulfanyl]-3-{[2-(4-methoxyphenyl)hydrazin-1-ylidene]methyl}-6-nitro-1,2-benzoxazole
null
null
null
InChI=1S/C7H3Br3O.2Hg/c1-11-7-5(9)3-2-4(8)6(7)10;;/h1H3;;
BDFMCEIBDMCHPH-UHFFFAOYSA-N
COC1=C(Br)C(Br)=C([Hg])C([Hg])=C1Br
C7H3Br3Hg2O
null
null
(2,3,5-tribromo-6-mercurio-4-methoxyphenyl)mercury
null
null
null
InChI=1S/C36H41ClN4O4/c1-5-29(23-9-11-24(12-10-23)33(44)39-20-16-31(42)43)41-34(45)32(40-36(41)17-13-28(14-18-36)35(2,3)4)27-8-6-7-25(21-27)26-15-19-38-30(37)22-26/h6-12,15,19,21-22,28-29H,5,13-14,16-18,20H2,1-4H3,(H,39,44)(H,42,43)/t28-,29-,36-/m1/s1
BDFMNAMMKXSLOA-DFNFTQNPSA-N
CC[C@@H](N1C(=O)C(=N[C@@]11CC[C@@H](CC1)C(C)(C)C)C1=CC(=CC=C1)C1=CC=NC(Cl)=C1)C1=CC=C(C=C1)C(=O)NCCC(O)=O
C36H41ClN4O4
null
null
3-({4-[(1R)-1-[(5r,8r)-8-tert-butyl-3-[3-(2-chloropyridin-4-yl)phenyl]-2-oxo-1,4-diazaspiro[4.5]dec-3-en-1-yl]propyl]phenyl}formamido)propanoic acid
null
null
null
InChI=1S/C22H24ClNO3/c1-3-5-22(25)27-13-12-20(16-8-10-19(26-2)11-9-16)21(15-24)17-6-4-7-18(23)14-17/h4,6-11,14,20-21H,3,5,12-13H2,1-2H3/t20-,21+/m0/s1
BDFNABZSYKGZDS-LEWJYISDSA-N
CCCC(=O)OCC[C@H]([C@H](C#N)C1=CC(Cl)=CC=C1)C1=CC=C(OC)C=C1
C22H24ClNO3
null
null
(3R,4S)-4-(3-chlorophenyl)-4-cyano-3-(4-methoxyphenyl)butyl butanoate
null
null
null
InChI=1S/C20H13F7N6O3S/c1-32-19(34)33(31-30-32)12-3-2-4-13(36-20(25,26)27)10(12)7-35-14-6-5-9(15(29-14)17(23)24)18-28-11(8-37-18)16(21)22/h2-6,8,16-17H,7H2,1H3
BDFOIMCINVMFCC-UHFFFAOYSA-N
CN1N=NN(C1=O)C1=C(COC2=CC=C(C3=NC(=CS3)C(F)F)C(=N2)C(F)F)C(OC(F)(F)F)=CC=C1
C20H13F7N6O3S
null
null
1-[2-({[6-(difluoromethyl)-5-[4-(difluoromethyl)-1,3-thiazol-2-yl]pyridin-2-yl]oxy}methyl)-3-(trifluoromethoxy)phenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C19H18Si/c1-20(2,3)14-13-16-8-6-10-19-17-9-5-4-7-15(17)11-12-18(16)19/h4-12H,1-3H3
BDFSHQXJFHJAFG-UHFFFAOYSA-N
C[Si](C)(C)C#CC1=CC=CC2=C3C=CC=CC3=CC=C12
C19H18Si
null
null
trimethyl[2-(phenanthren-1-yl)ethynyl]silane
null
null
null
InChI=1S/C6H7BrN2/c1-6(7,2-4-8)3-5-9/h2-3H2,1H3
BDFUGENATWBWIX-UHFFFAOYSA-N
CC(Br)(CC#N)CC#N
C6H7BrN2
null
null
3-bromo-3-methylpentanedinitrile
null
null
null
InChI=1S/C24H24F3IN6O2S/c1-6-37-21-9-7-8-18(34-23(35)32(5)30-31-34)16(21)12-36-20-10-13(2)19(11-17(20)24(25,26)27)33-15(4)14(3)29-22(33)28/h7-11H,6,12H2,1-5H3
BDGBAFUAWQTUBM-UHFFFAOYSA-N
CCSC1=CC=CC(N2N=NN(C)C2=O)=C1COC1=C(C=C(N2C(C)=C(C)N=C2I)C(C)=C1)C(F)(F)F
C24H24F3IN6O2S
null
null
1-[3-(ethylsulfanyl)-2-{[4-(2-iodo-4,5-dimethyl-1H-imidazol-1-yl)-5-methyl-2-(trifluoromethyl)phenoxy]methyl}phenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C16H17F7N4OS/c1-4-13(12(28)27(2)3,10-8-25-11(7-24)26-9-10)29-6-5-14(17,18)15(19,20)16(21,22)23/h8-9H,4-6H2,1-3H3
BDGDGKHRJOSQDW-UHFFFAOYSA-N
CCC(SCCC(F)(F)C(F)(F)C(F)(F)F)(C(=O)N(C)C)C1=CN=C(N=C1)C#N
C16H17F7N4OS
null
null
2-(2-cyanopyrimidin-5-yl)-2-[(3,3,4,4,5,5,5-heptafluoropentyl)sulfanyl]-N,N-dimethylbutanamide
null
null
null
InChI=1S/C23H29N3O/c1-5-20-21-13-18(27-19-9-11-26(14-19)15(2)3)6-7-22(21)25-23(20)17-8-10-24-16(4)12-17/h6-8,10,12-13,15,19,25H,5,9,11,14H2,1-4H3
BDGFQPOVEFIVDH-UHFFFAOYSA-N
CCC1=C(NC2=C1C=C(C=C2)OC3CCN(C3)C(C)C)C4=CC(=NC=C4)C
C23H29N3O
CCC1=C(NC2=C1C=C(C=C2)OC3CCN(C3)C(C)C)C4=CC(=NC=C4)C
3-ethyl-2-(2-methylpyridin-4-yl)-5-(1-propan-2-ylpyrrolidin-3-yl)oxy-1H-indole
3-ethyl-2-(2-methylpyridin-4-yl)-5-{[1-(propan-2-yl)pyrrolidin-3-yl]oxy}-1H-indole
null
null
null
InChI=1S/C20H22F2N2O4S2/c1-11-7-6-8-12-13(11)9-20(2,3)17(29-19(21)22)15(12)16-14(28-30(5,26)27)10-23-24(4)18(16)25/h6-8,10,19H,9H2,1-5H3
BDGHXANUDSFCRI-UHFFFAOYSA-N
CN1N=CC(O[S](C)(=O)=O)=C(C1=O)C1=C(SC(F)F)C(C)(C)CC2=C(C)C=CC=C12
C20H22F2N2O4S2
null
null
5-{2-[(difluoromethyl)sulfanyl]-3,3,5-trimethyl-3,4-dihydronaphthalen-1-yl}-1-methyl-6-oxo-1,6-dihydropyridazin-4-yl methanesulfonate
null
null
null
InChI=1S/C21H19Br2F2NS2/c1-13-5-7-15(11-13)28-20(26-18-4-2-3-17(24)21(18)25)9-10-27-19-8-6-14(22)12-16(19)23/h2-4,6,8-10,12-13,15H,5,7,11H2,1H3/b10-9+,26-20?
BDGJCJQOQPAKDR-IRGBHNKNSA-N
CC1CCC(C1)SC(\C=C\SC1=C(Br)C=C(Br)C=C1)=NC1=C(F)C(F)=CC=C1
C21H19Br2F2NS2
null
null
(2E)-3-[(2,4-dibromophenyl)sulfanyl]-N-(2,3-difluorophenyl)-1-[(3-methylcyclopentyl)sulfanyl]prop-2-en-1-imine
null
null
null
InChI=1S/C27H25IN4O3S/c28-20-6-3-4-17(12-20)13-24(33)31-10-8-18(9-11-31)27-29-22(16-36-27)21-15-26(35-30-21)32-23-7-2-1-5-19(23)14-25(32)34/h1-7,12,16,18,26H,8-11,13-15H2/t26-/m1/s1
BDGKDFNMCIZGMN-AREMUKBSSA-N
IC1=CC=CC(CC(=O)N2CCC(CC2)C2=NC(=CS2)C2=NO[C@H](C2)N2C(=O)CC3=CC=CC=C23)=C1
C27H25IN4O3S
null
null
1-[(5R)-3-(2-{1-[2-(3-iodophenyl)acetyl]piperidin-4-yl}-1,3-thiazol-4-yl)-4,5-dihydro-1,2-oxazol-5-yl]-2,3-dihydro-1H-indol-2-one
null
null
null
InChI=1S/C24H19BrF3NO3/c1-10-6-11(2)16(15(25)7-10)17-20(30)18-19(21(17)31)23(3)8-12(22(18)32-23)13-9-29-5-4-14(13)24(26,27)28/h4-9,18-19,22,30H,1-3H3
BDGPDXWUWFORMV-UHFFFAOYSA-N
CC1=CC(Br)=C(C2=C(O)C3C4OC(C)(C=C4C4=CN=CC=C4C(F)(F)F)C3C2=O)C(C)=C1
C24H19BrF3NO3
CC1=CC(Br)=C(C2=C(O)C3C4OC(C)(C=C4C4=CN=CC=C4C(F)(F)F)C3C2=O)C(C)=C1
null
4-(2-bromo-4,6-dimethylphenyl)-5-hydroxy-1-methyl-8-[4-(trifluoromethyl)pyridin-3-yl]-10-oxatricyclo[5.2.1.0²,⁶]deca-4,8-dien-3-one
null
null
null
InChI=1S/C41H66N12O13S/c1-20(2)33(40(64)50-27(13-15-67-5)37(61)47-21(3)34(58)48-22(4)41(65)66)53-39(63)28(16-23-9-11-24(54)12-10-23)52-38(62)26(8-6-7-14-42)49-32(57)19-46-36(60)29(18-31(45)56)51-35(59)25(43)17-30(44)55/h9-12,20-22,25-29,33,54H,6-8,13-19,42-43H2,1-5H3,(H2,44,55)(H2,45,56)(H,46,60)(H,47,61)(H,48,58)(H,49...
BDGQMQZZGPKVMS-JLWBDJRBSA-N
CSCC[C@H](NC(=O)[C@@H](NC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](N)CC(N)=O)C(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(O)=O
C41H66N12O13S
null
null
(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-6-amino-2-{2-[(2S)-2-[(2S)-2-amino-3-carbamoylpropanamido]-3-carbamoylpropanamido]acetamido}hexanamido]-3-(4-hydroxyphenyl)propanamido]-3-methylbutanamido]-4-(methylsulfanyl)butanamido]propanamido]propanoic acid
null
null
null
InChI=1S/C22H21ClF4N2O2/c23-12-20(30)29(15-7-9-17(25)19(27)11-15)21(16-8-6-13(24)10-18(16)26)22(31)28-14-4-2-1-3-5-14/h6-11,14,21H,1-5,12H2,(H,28,31)
BDGRHCWZZPSFQE-UHFFFAOYSA-N
C1CCC(CC1)NC(=O)C(C2=C(C=C(C=C2)F)F)N(C3=CC(=C(C=C3)F)F)C(=O)CCl
C22H21ClF4N2O2
C1CCC(CC1)NC(=O)C(C2=C(C=C(C=C2)F)F)N(C3=CC(=C(C=C3)F)F)C(=O)CCl
2-(N-(2-chloroacetyl)-3,4-difluoroanilino)-N-cyclohexyl-2-(2,4-difluorophenyl)acetamide
2-[2-chloro-N-(3,4-difluorophenyl)acetamido]-N-cyclohexyl-2-(2,4-difluorophenyl)acetamide
{"intermediateNodes":["CHEMONTID:0000347"],"alternativeParents":["CHEMONTID:0002363","CHEMONTID:0000285","CHEMONTID:0001100","CHEMONTID:0001031","CHEMONTID:0001664","CHEMONTID:0004527","CHEMONTID:0001663","CHEMONTID:0000278","CHEMONTID:0001517","CHEMONTID:0001516","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0001...
{"jp":1,"wo":1,"us":1}
null
InChI=1S/C29H45FN2O3/c1-28(2)23-11-10-20-16-22(23)26-24(34-15-9-7-13-31-27(20)33)17-21(18-25(26)35-28)29(3,19-30)12-6-8-14-32(4)5/h17-18,20,22-23H,6-16,19H2,1-5H3,(H,31,33)/t20-,22-,23-,29?/m1/s1
BDGVABNMEPANMN-HDEOPKGRSA-N
[H][C@@]12CC[C@]3([H])[C@@]([H])(C1)C1=C(OCCCCNC2=O)C=C(C=C1OC3(C)C)C(C)(CF)CCCCN(C)C
C29H45FN2O3
null
null
(1R,4R,20R)-9-[6-(dimethylamino)-1-fluoro-2-methylhexan-2-yl]-5,5-dimethyl-6,12-dioxa-17-azatetracyclo[9.7.3.0⁴,²⁰.0⁷,²¹]henicosa-7,9,11(21)-trien-18-one
null
null
null
InChI=1S/C19H18N2O6/c1-24-14-8-11(9-15(25-2)17(14)26-3)16-10-20-19(27-16)18(23)21-12-4-6-13(22)7-5-12/h4-10,22H,1-3H3,(H,21,23)
BDGWUMWTWBDSHI-UHFFFAOYSA-N
COC1=CC(=CC(=C1OC)OC)C2=CN=C(O2)C(=O)NC3=CC=C(C=C3)O
C19H18N2O6
COc1cc(-c2cnc(C(=O)Nc3ccc(O)cc3)o2)cc(OC)c1OC
N-(4-hydroxyphenyl)-5-(3,4,5-trimethoxyphenyl)-1,3-oxazole-2-carboxamide
N-(4-hydroxyphenyl)-5-(3,4,5-trimethoxyphenyl)-1,3-oxazole-2-carboxamide
null
null
null
InChI=1S/C6H14N.2C4H9N.C4H11Si.W/c1-5-7-6(2,3)4;2*1-4(2,3)5;1-5(2,3)4;/h5H2,1-4H3;2*1-3H3;1H2,2-4H3;/q-1;;;;+1
BDGYLDAWGZSYBC-UHFFFAOYSA-N
CCN(C(C)(C)C)[W](C[Si](C)(C)C)(=NC(C)(C)C)=NC(C)(C)C
C18H43N3SiW
null
null
[bis(tert-butylimino)[(trimethylsilyl)methyl]tungstenio](tert-butyl)ethylamine
null
null
null