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chemical-structure

Dataset card Data Studio Files
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 Community
inchi
stringlengths
12
2.63k
inchi_key
stringlengths
27
27
isometric_smiles
stringlengths
2
3.5k
⌀
mol_formula
stringlengths
1
26
canonical_smiles
stringlengths
1
1.1k
⌀
iupac_name
stringlengths
5
1.3k
⌀
jchem_name
stringlengths
5
2.25k
⌀
classyfire_classification
stringlengths
185
2.81k
⌀
patent_count
stringlengths
8
804
⌀
compound_name
stringclasses
485 values
InChI=1S/C23H36O4/c1-2-27-23(26)10-6-3-7-16-13-18-15-22(25)19(20(18)14-16)11-12-21(24)17-8-4-5-9-17/h6,10-12,16-22,24-25H,2-5,7-9,13-15H2,1H3
BFLUGJRDQTZPJW-UHFFFAOYSA-N
CCOC(=O)C=CCCC1CC2CC(O)C(C=CC(O)C3CCCC3)C2C1
C23H36O4
CCOC(=O)C=CCCC1CC2CC(O)C(C=CC(O)C3CCCC3)C2C1
null
ethyl 5-[4-(3-cyclopentyl-3-hydroxyprop-1-en-1-yl)-5-hydroxy-octahydropentalen-2-yl]pent-2-enoate
null
null
null
InChI=1S/C23H22F2N2O2S/c1-2-29-19-11-4-3-7-15(19)13-16-8-6-12-27(23(16)28)20-14-30-22(26-20)21-17(24)9-5-10-18(21)25/h3-5,7,9-11,13,20H,2,6,8,12,14H2,1H3
BFLZDEVRKBNPLY-UHFFFAOYSA-N
CCOC1=C(C=C2CCCN(C3CSC(=N3)C3=C(F)C=CC=C3F)C2=O)C=CC=C1
C23H22F2N2O2S
null
null
1-[2-(2,6-difluorophenyl)-4,5-dihydro-1,3-thiazol-4-yl]-3-[(2-ethoxyphenyl)methylidene]piperidin-2-one
null
null
null
InChI=1S/C5H30O10Si10/c1-21-6-16-8-22(2)10-18-12-24(4)14-20-15-25(5)13-19-11-23(3)9-17-7-21/h21-25H,16-20H2,1-5H3
BFMHWKFAADYXEV-UHFFFAOYSA-N
C[SiH]1O[SiH2]O[SiH](C)O[SiH2]O[SiH](C)O[SiH2]O[SiH](C)O[SiH2]O[SiH](C)O[SiH2]O1
C5H30O10Si10
null
null
2,6,10,14,18-pentamethylcyclodecasiloxane
null
null
null
InChI=1S/C2H6OS.3CO.2Cl.Ru/c1-4(2)3;3*1-2;;;/h1-2H3;;;;;;/q;;;;2*-1;+2
BFMNKXWEJJUTAC-UHFFFAOYSA-N
C[S](C)(=O)[Ru++]([Cl-])([Cl-])(C#[O])(C#[O])C#[O]
C5H6Cl2O4RuS
C[S](C)(=O)[Ru++]([Cl-])([Cl-])(C#[O])(C#[O])C#[O]
null
null
null
null
null
InChI=1S/C21H19N3O/c1-25-18-8-5-15(6-9-18)16-7-10-19-20(12-16)23-24-21(19)17-4-2-3-14(11-17)13-22/h2-12H,13,22H2,1H3,(H,23,24)
BFMVSGXAMCUPLT-UHFFFAOYSA-N
COC1=CC=C(C=C1)C1=CC=C2C(NN=C2C2=CC(CN)=CC=C2)=C1
C21H19N3O
null
null
1-{3-[6-(4-methoxyphenyl)-1H-indazol-3-yl]phenyl}methanamine
null
null
null
InChI=1S/C45H50O10.C4H8Cl2/c1-46-36-16-27-12-29-19-41(51-6)31(21-40(29)50-5)14-33-23-45(55-10)35(25-44(33)54-9)15-34-24-42(52-7)32(22-43(34)53-8)13-30-20-38(48-3)28(18-39(30)49-4)11-26(36)17-37(27)47-2;5-3-1-2-4-6/h16-25H,11-15H2,1-10H3;1-4H2
BFMWXEMRWJAKNC-UHFFFAOYSA-N
ClCCCCCl.COC1=CC2=C(OC)C=C1CC1=CC(OC)=C(CC3=CC(OC)=C(CC4=C(OC)C=C(CC5=C(OC)C=C(C2)C(OC)=C5)C(OC)=C4)C=C3OC)C=C1OC
C49H58Cl2O10
null
null
1,4-dichlorobutane; 4,9,14,20,25,27,29,30,32,34-decamethoxyhexacyclo[21.2.2.2³,⁶.2⁸,¹¹.2¹³,¹⁶.2¹⁸,²¹]pentatriaconta-1(25),3,5,8,10,13,15,18,20,23,26,28,30,32,34-pentadecaene
null
null
null
InChI=1S/C19H16ClFIN5O3S/c1-4-31(29,30)18-16(25-19-24-15(22)14(20)9-26(18)19)27(10(2)3)17(28)12-5-11(8-23)6-13(21)7-12/h5-7,9-10H,4H2,1-3H3
BFNBRTPPDUZHCK-UHFFFAOYSA-N
CC[S](=O)(=O)C1=C(N=C2N=C(I)C(Cl)=CN12)N(C(C)C)C(=O)C1=CC(=CC(F)=C1)C#N
C19H16ClFIN5O3S
null
null
N-[6-chloro-3-(ethanesulfonyl)-7-iodoimidazo[1,2-a]pyrimidin-2-yl]-3-cyano-5-fluoro-N-(propan-2-yl)benzamide
null
null
null
InChI=1S/C20H13Cl2F2N7O2/c1-33-13-8-10(31-20(22)29-19(21)30-31)9-27-14(13)11-4-2-3-5-12(11)28-18(32)16-15(17(23)24)25-6-7-26-16/h2-9,17H,1H3,(H,28,32)
BFNDVLOGYXPHKN-UHFFFAOYSA-N
COC1=C(N=CC(=C1)N1N=C(Cl)N=C1Cl)C1=C(NC(=O)C2=NC=CN=C2C(F)F)C=CC=C1
C20H13Cl2F2N7O2
COC1=C(N=CC(=C1)N1N=C(Cl)N=C1Cl)C1=C(NC(=O)C2=NC=CN=C2C(F)F)C=CC=C1
null
N-{2-[5-(3,5-dichloro-1H-1,2,4-triazol-1-yl)-3-methoxypyridin-2-yl]phenyl}-3-(difluoromethyl)pyrazine-2-carboxamide
null
null
null
InChI=1S/C21H25NO2S2/c1-6-15-18(23)16(19(24)21(5,7-2)26-15)17-13(4)25-20(22-17)14-10-8-9-12(3)11-14/h8-11,15,24H,6-7H2,1-5H3
BFNFAPMCUKLDPL-UHFFFAOYSA-N
CCC1SC(C)(CC)C(O)=C(C2=C(C)SC(=N2)C2=CC(C)=CC=C2)C1=O
C21H25NO2S2
null
null
2,6-diethyl-5-hydroxy-6-methyl-4-[5-methyl-2-(3-methylphenyl)-1,3-thiazol-4-yl]-3,6-dihydro-2H-thiopyran-3-one
null
null
null
InChI=1S/C24H24N2O9S/c1-13-4-10-18(11-5-13)36(32,33)35-22-14(2)20-19(15(3)27)23(28)25(20)21(22)24(29)34-12-16-6-8-17(9-7-16)26(30)31/h4-11,14-15,19-20,27H,12H2,1-3H3/t14-,15-,19-,20-/m1/s1
BFNIMAHOJFQCKQ-PBGAUENZSA-N
[H][C@]1([C@@H](C)O)C(=O)N2C(C(=O)OCC3=CC=C(C=C3)[N](=O)=O)=C(O[S](=O)(=O)C3=CC=C(C)C=C3)[C@H](C)[C@]12[H]
C24H24N2O9S
[H]C1(C(C)O)C(=O)N2C(C(=O)OCC3=CC=C(C=C3)N(=O)=O)=C(OS(=O)(=O)C3=CC=C(C)C=C3)C(C)C12[H]
(4-nitrophenyl)methyl (4R,5R,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-(4-methylphenyl)sulfonyloxy-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
(4-nitrophenyl)methyl (4R,5R,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-[(4-methylbenzenesulfonyl)oxy]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
null
null
null
InChI=1S/C14H21IO4/c1-4-5-6-12(15)9-7-11(14(17)19-3)8-10-13(16)18-2/h8-9H,4-7,10H2,1-3H3/b11-8-,12-9-
BFNIWCLOUWEMSY-QAHSQZNUSA-N
CCCC/C(=C/C/C(=C/CC(=O)OC)/C(=O)OC)/I
C14H21IO4
CCCCC(=CCC(=CCC(=O)OC)C(=O)OC)I
dimethyl (Z)-2-[(Z)-3-iodohept-2-enyl]pent-2-enedioate
1,5-dimethyl (2Z)-2-[(2Z)-3-iodohept-2-en-1-yl]pent-2-enedioate
null
null
null
InChI=1S/C65H104N18O24S2/c1-31(2)24-38(61(102)80-20-6-11-42(80)57(98)73-35(16-17-46(68)86)53(94)74-36(25-47(69)87)55(96)72-34(10-4-5-19-66)54(95)79-51(32(3)85)65(106)107)75-58(99)43-12-8-22-82(43)63(104)40(29-108)78-60(101)45-14-9-23-83(45)64(105)41(30-109)77-59(100)44-13-7-21-81(44)62(103)39(28-84)76-56(97)37(26-50(91...
BFNJDKGJJCUXRV-OZVZEQCPSA-N
CC(C)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CS)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CS)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CO)NC(=O)[C@H](CC(O)=O)NC(=O)CNC(=O)[C@@H](N)CCC(O)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H]([C@@H](C)O)C(O)=O
C65H104N18O24S2
null
null
(4S)-4-amino-4-[({[(1S)-1-{[(2S)-1-[(2S)-2-{[(2R)-1-[(2S)-2-{[(2R)-1-[(2S)-2-{[(2S)-1-[(2S)-2-{[(1S)-1-{[(1S)-1-{[(1S)-5-amino-1-{[(1S,2R)-1-carboxy-2-hydroxypropyl]carbamoyl}pentyl]carbamoyl}-2-carbamoylethyl]carbamoyl}-3-carbamoylpropyl]carbamoyl}pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]carbamoyl}pyrrolidin-1-yl]-1...
null
null
null
InChI=1S/C16H18F3N3S/c1-10(2)14-20-21-15(22(14)13-7-8-13)23-9-11-3-5-12(6-4-11)16(17,18)19/h3-6,10,13H,7-9H2,1-2H3
BFNNJEBBXTVXBZ-UHFFFAOYSA-N
CC(C)C1=NN=C(SCC2=CC=C(C=C2)C(F)(F)F)N1C1CC1
C16H18F3N3S
CC(C)C1=NN=C(SCC2=CC=C(C=C2)C(F)(F)F)N1C1CC1
null
4-cyclopropyl-3-(propan-2-yl)-5-({[4-(trifluoromethyl)phenyl]methyl}sulfanyl)-4H-1,2,4-triazole
null
null
null
InChI=1S/C17H11F4N3O2.C17H19N5O6S/c1-10-8-15(25)24(13-4-2-12(18)3-5-13)23-16(10)26-14-9-11(6-7-22-14)17(19,20)21;1-27-13-9-14(28-2)19-16(18-13)20-17(24)22-29(25,26)21-12-6-4-3-5-11(12)15(23)10-7-8-10/h2-9H,1H3;3-6,9-10,21H,7-8H2,1-2H3,(H2,18,19,20,22,24)
BFNPMLHHRBVASX-UHFFFAOYSA-N
CC1=CC(=O)N(N=C1OC1=CC(=CC=N1)C(F)(F)F)C1=CC=C(F)C=C1.COC1=CC(OC)=NC(NC(=O)N[S](=O)(=O)NC2=C(C=CC=C2)C(=O)C2CC2)=N1
C34H30F4N8O8S
CC1=CC(=O)N(N=C1OC1=CC(=CC=N1)C(F)(F)F)C1=CC=C(F)C=C1.COC1=CC(OC)=NC(NC(=O)NS(=O)(=O)NC2=C(C=CC=C2)C(=O)C2CC2)=N1
null
1-[(2-cyclopropanecarbonylphenyl)sulfamoyl]-3-(4,6-dimethoxypyrimidin-2-yl)urea; 2-(4-fluorophenyl)-5-methyl-6-{[4-(trifluoromethyl)pyridin-2-yl]oxy}-2,3-dihydropyridazin-3-one
null
null
null
InChI=1S/C17H28ClNO/c1-16(2)13-6-8-17(16,14(18)12-13)9-7-15(20)19-10-4-3-5-11-19/h13-14H,3-12H2,1-2H3/t13-,14+,17-/m1/s1
BFNQBAKOLLKQHV-JKIFEVAISA-N
[H][C@@]12CC[C@@](CCC(=O)N3CCCCC3)([C@@H](Cl)C1)C2(C)C
C17H28ClNO
[H]C12CCC(CCC(=O)N3CCCCC3)(C(Cl)C1)C2(C)C
null
3-[(1S,2S,4R)-2-chloro-7,7-dimethylbicyclo[2.2.1]heptan-1-yl]-1-(piperidin-1-yl)propan-1-one
null
null
null
InChI=1S/C22H24F2N4O3/c1-4-14-12-27-28(13-14)17-11-18(30-2)15(10-19(17)31-3)7-9-26-22(29)20-16(21(23)24)6-5-8-25-20/h5-6,8,10-13,21H,4,7,9H2,1-3H3,(H,26,29)
BFNRCBNYCHDYBO-UHFFFAOYSA-N
CCC1=CN(N=C1)C1=C(OC)C=C(CCNC(=O)C2=C(C=CC=N2)C(F)F)C(OC)=C1
C22H24F2N4O3
CCC1=CN(N=C1)C1=C(OC)C=C(CCNC(=O)C2=C(C=CC=N2)C(F)F)C(OC)=C1
null
3-(difluoromethyl)-N-{2-[4-(4-ethyl-1H-pyrazol-1-yl)-2,5-dimethoxyphenyl]ethyl}pyridine-2-carboxamide
null
null
null
InChI=1S/C25H28N4O/c1-17-9-19-11-22(29-8-7-26-25(30)23(10-17)24(19)29)16-28-15-20-12-21(28)14-27(20)13-18-5-3-2-4-6-18/h2-6,9-11,20-21H,7-8,12-16H2,1H3,(H,26,30)
BFNSJYWVHGXZPR-UHFFFAOYSA-N
CC1=CC2=C3N(CCNC2=O)C(CN2CC4CC2CN4CC2=CC=CC=C2)=CC3=C1
C25H28N4O
null
null
2-({5-benzyl-2,5-diazabicyclo[2.2.1]heptan-2-yl}methyl)-6-methyl-1,10-diazatricyclo[6.4.1.0⁴,¹³]trideca-2,4,6,8(13)-tetraen-9-one
null
null
null
InChI=1S/C22H22N4O6S/c27-19(26-22-23-8-1-9-24-22)7-4-14-3-6-18(33-14)21(30)25-15(11-20(28)29)13-2-5-16-17(10-13)32-12-31-16/h2-7,10,15H,1,8-9,11-12H2,(H,25,30)(H,28,29)(H2,23,24,26,27)
BFNUKIPKFIGXEA-UHFFFAOYSA-N
OC(=O)CC(NC(=O)C1=CC=C(S1)C=CC(=O)NC1=NCCCN1)C1=CC=C2OCOC2=C1
C22H22N4O6S
C1CNC(=NC1)NC(=O)C=CC2=CC=C(S2)C(=O)NC(CC(=O)O)C3=CC4=C(C=C3)OCO4
3-(1,3-benzodioxol-5-yl)-3-[[5-[3-oxo-3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)prop-1-enyl]thiophene-2-carbonyl]amino]propanoic acid
3-(2H-1,3-benzodioxol-5-yl)-3-[(5-{2-[(1,4,5,6-tetrahydropyrimidin-2-yl)carbamoyl]eth-1-en-1-yl}thiophen-2-yl)formamido]propanoic acid
{"alternativeParents":["CHEMONTID:0000296","CHEMONTID:0002018","CHEMONTID:0004817","CHEMONTID:0003481","CHEMONTID:0002448","CHEMONTID:0002202","CHEMONTID:0004144","CHEMONTID:0001663","CHEMONTID:0000375","CHEMONTID:0001205","CHEMONTID:0003152","CHEMONTID:0004140","CHEMONTID:0004139","CHEMONTID:0001656","CHEMONTID:000363...
{"ep":1,"jp":1,"us":2,"wo":1}
null
InChI=1S/C19H18ClN3O2/c1-2-23-7-3-4-11-8-17(24)14(10-16(11)23)18-21-15-6-5-12(20)9-13(15)19(25)22-18/h5-6,8-10,24H,2-4,7H2,1H3,(H,21,22,25)
BFNVTOWMPPAFOV-UHFFFAOYSA-N
CCN1CCCC2=CC(O)=C(C=C12)C1=NC(=O)C2=CC(Cl)=CC=C2N1
C19H18ClN3O2
null
null
6-chloro-2-(1-ethyl-6-hydroxy-1,2,3,4-tetrahydroquinolin-7-yl)-1,4-dihydroquinazolin-4-one
null
null
null
InChI=1S/C50H69NO10S/c1-29-14-13-19-36-28-56-46-43(52)32(4)24-39(50(36,46)54)48(53)58-38-25-37(60-49(27-38)23-22-31(3)45(61-49)34-15-9-7-10-16-34)21-20-30(2)44(29)59-41-26-40(55-6)42(33(5)57-41)51-47(62)35-17-11-8-12-18-35/h8,11-14,17-20,24,29,31,33-34,37-46,52,54H,7,9-10,15-16,21-23,25-28H2,1-6H3,(H,51,62)/b14-13+,30-...
BFNYJQXIGFZBMV-MPZCWTABSA-N
[H][C@@]12OC\C3=C/C=C/[C@H](C)[C@H](O[C@H]4C[C@H](OC)[C@@H](NC(=S)C5=CC=CC=C5)[C@H](C)O4)\C(C)=C\C[C@]4([H])C[C@@]([H])(C[C@]5(CC[C@H](C)[C@]([H])(O5)C5CCCCC5)O4)OC(=O)[C@]([H])(C=C(C)[C@H]1O)[C@@]23O
C50H69NO10S
null
null
N-[(2S,3S,4S,6R)-6-[(1'R,2R,4'S,5S,6S,8'R,10'E,12'S,13'S,14'E,16'E,20'R,21'R,24'S)-6-cyclohexyl-21',24'-dihydroxy-5,11',13',22'-tetramethyl-3',7',19'-trioxaspiro[oxane-2,6'-tetracyclo[15.6.1.1⁴,⁸.0²⁰,²⁴]pentacosane]-10',14',16',22'-tetraen-2'-oneoxy]-4-methoxy-2-methyloxan-3-yl]benzenecarbothioamide
null
null
null
InChI=1S/C28H21Cl2F3N6O5/c1-12(2)38-21-20(36-22(38)15-11-34-26(43-4)37-23(15)42-3)24(40)39(14-6-8-19(17(30)10-14)44-28(31,32)33)27(21)16-7-5-13(29)9-18(16)35-25(27)41/h5-12H,1-4H3,(H,35,41)
BFNYPRJLVSBTRL-UHFFFAOYSA-N
CC(C)N1C2=C(C(=O)N(C23C4=C(C=C(C=C4)Cl)NC3=O)C5=CC(=C(C=C5)OC(F)(F)F)Cl)N=C1C6=CN=C(N=C6OC)OC
C28H21Cl2F3N6O5
CC(C)N1C2=C(C(=O)N(C23C4=C(C=C(C=C4)Cl)NC3=O)C5=CC(=C(C=C5)OC(F)(F)F)Cl)N=C1C6=CN=C(N=C6OC)OC
6-chloro-5'-[3-chloro-4-(trifluoromethoxy)phenyl]-2'-(2,4-dimethoxypyrimidin-5-yl)-3'-propan-2-ylspiro[1H-indole-3,4'-pyrrolo[3,4-d]imidazole]-2,6'-dione
6-chloro-5'-[3-chloro-4-(trifluoromethoxy)phenyl]-2'-(2,4-dimethoxypyrimidin-5-yl)-3'-(propan-2-yl)-1,2,5',6'-tetrahydro-3'H-spiro[indole-3,4'-pyrrolo[3,4-d]imidazole]-2,6'-dione
null
null
null
InChI=1S/C18H13BrFIN4/c1-10-17(23-16-6-3-11(9-22)7-14(16)19)18(25(2)24-10)13-5-4-12(20)8-15(13)21/h3-8,23H,1-2H3
BFOCCLOPAGCHBG-UHFFFAOYSA-N
CN1N=C(C)C(NC2=C(Br)C=C(C=C2)C#N)=C1C1=C(I)C=C(F)C=C1
C18H13BrFIN4
null
null
3-bromo-4-{[5-(4-fluoro-2-iodophenyl)-1,3-dimethyl-1H-pyrazol-4-yl]amino}benzonitrile
null
null
null
InChI=1S/C17H16N4O4S/c1-12-6-8-16(9-7-12)26(23,24)25-15-5-3-4-14(10-15)11-18-21-13(2)19-20-17(21)22/h3-11H,1-2H3,(H,20,22)
BFOCHSJNXDRCHO-UHFFFAOYSA-N
CC1=NNC(=O)N1N=CC1=CC=CC(O[S](=O)(=O)C2=CC=C(C)C=C2)=C1
C17H16N4O4S
null
null
3-{[(3-methyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-4-yl)imino]methyl}phenyl 4-methylbenzene-1-sulfonate
null
null
null
InChI=1S/C27H39N3O4/c1-17-11-12-18(2)19(14-17)15-22(29-25(33)34-27(6,7)8)23(31)16-21-20(10-9-13-28-21)24(32)30-26(3,4)5/h9-14,22-23,31H,15-16H2,1-8H3,(H,29,33)(H,30,32)/t22-,23+/m1/s1
BFOJJWKRSQWWEG-VUEPYQETSA-N
CC1=CC(C[C@@H](NC(=O)OC(C)(C)C)[C@@H](O)CC2=C(C=CC=N2)C(=O)NC(C)(C)C)=C(C)C=C1
C27H39N3O4
CC1=CC(CC(NC(=O)OC(C)(C)C)C(O)CC2=C(C=CC=N2)C(=O)NC(C)(C)C)=C(C)C=C1
null
tert-butyl N-[(2R,3S)-4-[3-(tert-butylcarbamoyl)pyridin-2-yl]-1-(2,5-dimethylphenyl)-3-hydroxybutan-2-yl]carbamate
null
null
null
InChI=1S/C17H11Cl4F6NO/c18-12-6-3-10(17(25,26)27)7-13(12)28-14(16(19,20)21)9-1-4-11(5-2-9)29-8-15(22,23)24/h1-7,14,28H,8H2
BFOKSRKAEMVUSN-UHFFFAOYSA-N
FC(F)(F)COC1=CC=C(C=C1)C(NC1=CC(=CC=C1Cl)C(F)(F)F)C(Cl)(Cl)Cl
C17H11Cl4F6NO
null
null
2-chloro-N-{2,2,2-trichloro-1-[4-(2,2,2-trifluoroethoxy)phenyl]ethyl}-5-(trifluoromethyl)aniline
null
null
null
InChI=1S/C22H20F2N4O3/c1-4-31-16-8-7-15(23)17(19(16)24)18-21(29)27-9-5-6-13(2)20(27)28(22(18)30)12-14-10-25-26(3)11-14/h5-11H,4,12H2,1-3H3
BFOKTHVBUUFCOW-UHFFFAOYSA-N
CCOC1=CC=C(F)C([C-]2C(=O)N3C=CC=C(C)C3=[N+](CC3=CN(C)N=C3)C2=O)=C1F
C22H20F2N4O3
null
null
3-(3-ethoxy-2,6-difluorophenyl)-9-methyl-1-[(1-methyl-1H-pyrazol-4-yl)methyl]-2,4-dioxo-2H,3H,4H-pyrido[1,2-a]pyrimidin-1-ium-3-ide
null
null
null
InChI=1S/C25H22Cl2F2N2O3/c1-33-23-21-17(11-18(27)31-23)34-25(14-7-9-15(26)10-8-14)20(13-5-3-2-4-6-13)19(22(28)29)16(12-30)24(21,25)32/h2-11,16,19-20,22,32H,12,30H2,1H3/t16-,19-,20+,24+,25-/m0/s1
BFOLPMCTSVIDMY-NYGMSOKTSA-N
COC1=C2C(O[C@]3([C@@H]([C@@H](C(F)F)[C@H](CN)[C@@]23O)C2=CC=CC=C2)C2=CC=C(Cl)C=C2)=CC(Cl)=N1
C25H22Cl2F2N2O3
null
null
(2R,3R,4R,5S,6R)-3-(aminomethyl)-10-chloro-6-(4-chlorophenyl)-4-(difluoromethyl)-12-methoxy-5-phenyl-7-oxa-11-azatricyclo[6.4.0.0²,⁶]dodeca-1(12),8,10-trien-2-ol
null
null
null
InChI=1S/C17H8F5IN4O2/c18-16(19,20)17(21,22)29-10-3-1-2-9(4-10)11(5-24)14-12(6-25-7-13(14)23)15-26-8-28-27-15/h1-4,6-8,11H
BFOLYGFRHSVEFQ-UHFFFAOYSA-N
FC(F)(F)C(F)(F)OC1=CC=CC(=C1)C(C#N)C1=C(I)C=NC=C1C1=NOC=N1
C17H8F5IN4O2
null
null
2-[3-iodo-5-(1,2,4-oxadiazol-3-yl)pyridin-4-yl]-2-[3-(1,1,2,2,2-pentafluoroethoxy)phenyl]acetonitrile
null
null
null
InChI=1S/C19H20N2S/c1-13(2)19(12-21,14(3)4)16-9-18(22-11-16)17-8-6-5-7-15(17)10-20/h5-9,11,13-14H,1-4H3
BFONRSSHSDKADF-UHFFFAOYSA-N
CC(C)C(C#N)(C(C)C)C1=CSC(=C1)C1=C(C=CC=C1)C#N
C19H20N2S
null
null
2-{4-[1-cyano-2-methyl-1-(propan-2-yl)propyl]thiophen-2-yl}benzonitrile
null
null
null
InChI=1S/C20H24BrF2N5O/c1-5-16(23)18-26-19(24)28-20(27-18)25-17(12(4)22)13-8-10(2)14(15(21)9-13)7-6-11(3)29/h8-9,11-12,16-17,29H,5H2,1-4H3,(H3,24,25,26,27,28)
BFORIFJQRRYXQW-UHFFFAOYSA-N
CCC(F)C1=NC(NC(C(C)F)C2=CC(Br)=C(C#CC(C)O)C(C)=C2)=NC(N)=N1
C20H24BrF2N5O
null
null
4-[4-(1-{[4-amino-6-(1-fluoropropyl)-1,3,5-triazin-2-yl]amino}-2-fluoropropyl)-2-bromo-6-methylphenyl]but-3-yn-2-ol
null
null
null
InChI=1S/C28H21F3N4O5/c1-34-25-19-10-17(29)11-22(31)26(19)40-14-20(25)24(33-34)27(37)35(12-16-5-2-3-8-21(16)30)13-23(36)32-18-7-4-6-15(9-18)28(38)39/h2-11H,12-14H2,1H3,(H,32,36)(H,38,39)
BFOVMDBXSYRDBM-UHFFFAOYSA-N
CN1N=C(C(=O)N(CC(=O)NC2=CC(=CC=C2)C(O)=O)CC2=C(F)C=CC=C2)C2=C1C1=CC(F)=CC(F)=C1OC2
C28H21F3N4O5
CN1C2=C(COC3=C(C=C(C=C23)F)F)C(=N1)C(=O)N(CC4=CC=CC=C4F)CC(=O)NC5=CC=CC(=C5)C(=O)O
3-[[2-[(6,8-difluoro-1-methyl-4H-chromeno[4,3-c]pyrazole-3-carbonyl)-[(2-fluorophenyl)methyl]amino]acetyl]amino]benzoic acid
3-[2-(1-{6,8-difluoro-1-methyl-1H,4H-chromeno[4,3-c]pyrazol-3-yl}-N-[(2-fluorophenyl)methyl]formamido)acetamido]benzoic acid
null
{"wo":1,"ep":1}
null
InChI=1S/C21H20N2/c1-14-21(2,3)18-13-16(9-10-19(18)23(14)4)20-17-8-6-5-7-15(17)11-12-22-20/h5-13H,1H2,2-4H3
BFOVNMZQUZVRMO-UHFFFAOYSA-N
CN1C2=CC=C(C=C2C(C)(C)C1=C)C1=NC=CC2=C1C=CC=C2
C21H20N2
null
null
1-(1,3,3-trimethyl-2-methylidene-2,3-dihydro-1H-indol-5-yl)isoquinoline
null
null
null
InChI=1S/C28H25N7OS/c1-28(2,3)13-23(36)30-17-12-16(14-29-15-17)19-9-10-21-25(31-19)26(35-34-21)27-32-20-7-4-6-18(24(20)33-27)22-8-5-11-37-22/h4-12,14-15H,13H2,1-3H3,(H,30,36)(H,32,33)(H,34,35)
BFOVSIICMDKZPX-UHFFFAOYSA-N
CC(C)(C)CC(=O)NC1=CN=CC(=C1)C2=NC3=C(C=C2)NN=C3C4=NC5=C(C=CC=C5N4)C6=CC=CS6
C28H25N7OS
CC(C)(C)CC(=O)NC1=CN=CC(=C1)C2=NC3=C(C=C2)NN=C3C4=NC5=C(C=CC=C5N4)C6=CC=CS6
3,3-dimethyl-N-[5-[3-(4-thiophen-2-yl-1H-benzimidazol-2-yl)-1H-pyrazolo[4,3-b]pyridin-5-yl]pyridin-3-yl]butanamide
3,3-dimethyl-N-(5-{3-[7-(thiophen-2-yl)-1H-1,3-benzodiazol-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl}pyridin-3-yl)butanamide
null
null
null
InChI=1S/C18H18N4S/c1-4-14-17(20-10-9-19-14)15-11-16(23-3)22-18(21-15)13-7-5-12(2)6-8-13/h5-11H,4H2,1-3H3
BFOWIEFWRKDCPG-UHFFFAOYSA-N
CCC1=NC=CN=C1C1=NC(=NC(SC)=C1)C1=CC=C(C)C=C1
C18H18N4S
null
null
4-(3-ethylpyrazin-2-yl)-2-(4-methylphenyl)-6-(methylsulfanyl)pyrimidine
null
null
null
InChI=1S/C9H12N2/c1-7(2)9-3-8(4-10)5-11-6-9/h3,5-6H,1,4,10H2,2H3
BFOXTXVNVINGLF-UHFFFAOYSA-N
CC(=C)C1=CN=CC(CN)=C1
C9H12N2
CC(=C)C1=CC(=CN=C1)CN
(5-prop-1-en-2-ylpyridin-3-yl)methanamine
1-[5-(prop-1-en-2-yl)pyridin-3-yl]methanamine
{"intermediateNodes":[],"alternativeParents":["CHEMONTID:0000089","CHEMONTID:0004144","CHEMONTID:0004139","CHEMONTID:0000469","CHEMONTID:0004150"],"substituents":["Aralkylamine","Pyridine","Heteroaromatic compound","Azacycle","Organoheterocyclic compound","Hydrocarbon derivative","Primary amine","Primary aliphatic amin...
{"in":2,"wo":3,"cn":2,"ep":2,"ca":2,"us":3}
null
InChI=1S/C20H20O5/c1-20(2)8-7-12-15(25-20)10-16-17(19(12)23-4)18(21)13-9-11(22-3)5-6-14(13)24-16/h5-6,9-10H,7-8H2,1-4H3
BFOYUSAJGDCXDG-UHFFFAOYSA-N
COC1=CC=C2OC3=CC4=C(CCC(C)(C)O4)C(OC)=C3C(=O)C2=C1
C20H20O5
null
null
5,8-dimethoxy-2,2-dimethyl-2,3,4,6-tetrahydro-1,11-dioxatetracen-6-one
null
null
null
InChI=1S/C26H28ClF4N3O5S/c1-25(2,3)39-21(36)9-14-7-8-33(14)23(37)22(13-5-6-13)40-18-11-17(16(28)10-15(18)27)34-20(35)12-19(26(29,30)31)32(4)24(34)38/h10-14,22H,5-9H2,1-4H3
BFPFNYRKUDDWQR-UHFFFAOYSA-N
CN1C(=O)N(C(=O)C=C1C(F)(F)F)C1=CC(SC(C2CC2)C(=O)N2CCC2CC(=O)OC(C)(C)C)=C(Cl)C=C1F
C26H28ClF4N3O5S
null
null
tert-butyl 2-{1-[2-({2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)-1,2,3,6-tetrahydropyrimidin-1-yl]phenyl}sulfanyl)-2-cyclopropylacetyl]azetidin-2-yl}acetate
null
null
null
InChI=1S/C20H38O5Si/c1-10-16(21)12(3)19-15(6)20(25-26(7,8)9)14(5)17(22-19)13(4)18(11-2,23-19)24-20/h12-17,21H,10-11H2,1-9H3/t12-,13-,14-,15-,16-,17-,18-,19+,20-/m1/s1
BFPJEPIHUBDINN-DODUKIOJSA-N
[H][C@]12O[C@]3(O[C@](CC)(O[C@@](O[Si](C)(C)C)([C@@H]1C)[C@@H]3C)[C@@H]2C)[C@H](C)[C@H](O)CC
C20H38O5Si
null
null
(2R,3R)-2-[(1R,3S,5R,7R,8R,9R,10R)-5-ethyl-8,9,10-trimethyl-7-[(trimethylsilyl)oxy]-2,4,6-trioxatricyclo[3.3.1.1³,⁷]decan-3-yl]pentan-3-ol
null
null
null
InChI=1S/C22H24BrN3O2/c1-14-13-26(3)25-21(14)18-10-9-16(12-20(18)28-4)11-15(2)24-22(27)17-7-5-6-8-19(17)23/h5-10,12-13,15H,11H2,1-4H3,(H,24,27)
BFPKNBLZIAJOAN-UHFFFAOYSA-N
COC1=C(C=CC(CC(C)NC(=O)C2=C(Br)C=CC=C2)=C1)C1=NN(C)C=C1C
C22H24BrN3O2
null
null
2-bromo-N-{1-[4-(1,4-dimethyl-1H-pyrazol-3-yl)-3-methoxyphenyl]propan-2-yl}benzamide
null
null
null
InChI=1S/C19H18Cl2N4O4S/c1-4-25-19(27)12(8-22-25)17(26)11-7-13(20)18-14(15(11)21)16-10(5-6-30(18,28)29)9(2)24(3)23-16/h7-8,27H,4-6H2,1-3H3
BFPOIGSLBYCMQQ-UHFFFAOYSA-N
CCN1N=CC(C(=O)C2=CC(Cl)=C3C(C4=NN(C)C(C)=C4CC[S]3(=O)=O)=C2Cl)=C1O
C19H18Cl2N4O4S
null
null
11,14-dichloro-13-(1-ethyl-5-hydroxy-1H-pyrazole-4-carbonyl)-4,5-dimethyl-9λ⁶-thia-3,4-diazatricyclo[8.4.0.0²,⁶]tetradeca-1(14),2,5,10,12-pentaene-9,9-dione
null
null
null
InChI=1S/C10H11N2O3P.C6H15N/c11-12-8-9(13)6-7-16(14,15)10-4-2-1-3-5-10;1-4-7(5-2)6-3/h1-5,8H,6-7H2,(H,14,15);4-6H2,1-3H3
BFPRKNDMKGAADH-UHFFFAOYSA-N
CCN(CC)CC.O[P](=O)(CCC(=O)C=[N+]=[N-])C1=CC=CC=C1
C16H26N3O3P
null
null
(4-diazo-3-oxobutyl)(phenyl)phosphinic acid; triethylamine
null
null
null
InChI=1S/C47H75N11O12S2/c1-9-24(4)38(57-43(67)30(53-39(63)25(5)72)19-26-10-12-27(59)13-11-26)45(69)52-28(14-17-35(48)60)41(65)54-31(20-36(49)61)42(66)56-32(22-71)46(70)58-33(15-16-34(58)47(6,7)8)44(68)55-29(18-23(2)3)40(64)51-21-37(50)62/h10-13,23-25,28-34,38,59,71-72H,9,14-22H2,1-8H3,(H2,48,60)(H2,49,61)(H2,50,62)(H,5...
BFPROFNJGQCFDQ-ARKYKGDTSA-N
CC[C@H](C)[C@@H](C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CS)C(=O)N1[C@@H](CC[C@@H]1C(C)(C)C)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N)NC(=O)[C@H](CC2=CC=C(C=C2)O)NC(=O)C(C)S
C47H75N11O12S2
CCC(C)C(C(=O)NC(CCC(=O)N)C(=O)NC(CC(=O)N)C(=O)NC(CS)C(=O)N1C(CCC1C(C)(C)C)C(=O)NC(CC(C)C)C(=O)NCC(=O)N)NC(=O)C(CC2=CC=C(C=C2)O)NC(=O)C(C)S
(2S)-N-[(2S)-4-amino-1-[[(2R)-1-[(2S,5R)-2-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]-5-tert-butylpyrrolidin-1-yl]-1-oxo-3-sulfanylpropan-2-yl]amino]-1,4-dioxobutan-2-yl]-2-[[(2S,3S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-(2-sulfanylpropanoylamino)propanoyl]amino]-3-methylpentanoyl]amino]pentaned...
null
{"alternativeParents":["CHEMONTID:0004319","CHEMONTID:0004321","CHEMONTID:0004315","CHEMONTID:0004312","CHEMONTID:0004330","CHEMONTID:0004329","CHEMONTID:0004322","CHEMONTID:0001189","CHEMONTID:0002309","CHEMONTID:0000188","CHEMONTID:0002256","CHEMONTID:0003023","CHEMONTID:0004646","CHEMONTID:0001096","CHEMONTID:000166...
null
null
InChI=1S/C18H22N6O7/c1-8(25)24-12(5-29-9(2)26)14(30-10(3)27)15(31-11(4)28)18(24)23-7-22-13-16(19)20-6-21-17(13)23/h6-7,12,14-15,18H,5H2,1-4H3,(H2,19,20,21)/t12-,14-,15-,18-/m1/s1
BFPSTZZUEPACCS-SCFUHWHPSA-N
CC(=O)OC[C@@H]1[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](N2C=NC3=C(N)N=CN=C23)N1C(C)=O
C18H22N6O7
CC(=O)OCC1C(OC(C)=O)C(OC(C)=O)C(N2C=NC3=C(N)N=CN=C23)N1C(C)=O
null
[(2R,3R,4S,5S)-1-acetyl-3,4-bis(acetyloxy)-5-(6-amino-9H-purin-9-yl)pyrrolidin-2-yl]methyl acetate
null
null
null
InChI=1S/C25H24F4N4O3/c1-5-7-16-11-18(23(26)36-16)17-12-20(25(27,28)29)22(10-15(17)3)35-13-19-14(2)8-6-9-21(19)33-24(34)32(4)30-31-33/h6,8-12H,5,7,13H2,1-4H3
BFPUWTZWBOZQSW-UHFFFAOYSA-N
CCCC1=CC(=C(F)O1)C1=CC(=C(OCC2=C(C=CC=C2C)N2N=NN(C)C2=O)C=C1C)C(F)(F)F
C25H24F4N4O3
null
null
1-(2-{[4-(2-fluoro-5-propylfuran-3-yl)-5-methyl-2-(trifluoromethyl)phenoxy]methyl}-3-methylphenyl)-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C13H15N5O6S/c1-6-9(12(22)17(2)16-6)10(20)7-4-15-13(25(3,23)24)18(11(7)21)5-8(14)19/h4,22H,5H2,1-3H3,(H2,14,19)
BFQFEGLIXRKERK-UHFFFAOYSA-N
CN1N=C(C)C(C(=O)C2=CN=C(N(CC(N)=O)C2=O)[S](C)(=O)=O)=C1O
C13H15N5O6S
null
null
2-[5-(5-hydroxy-1,3-dimethyl-1H-pyrazole-4-carbonyl)-2-methanesulfonyl-6-oxo-1,6-dihydropyrimidin-1-yl]acetamide
null
null
null
InChI=1S/C30H41N5O4S2.ClH/c1-4-21-15-17-35(18-16-21)30(37)25(12-8-11-24-23(5-2)31-20-32-24)34-41(38,39)27-14-7-10-22(26-13-9-19-40-26)29(27)33-28(36)6-3;/h7,9-10,13-14,19-21,25,34H,4-6,8,11-12,15-18H2,1-3H3,(H,31,32)(H,33,36);1H/t25-;/m0./s1
BFQGLNSMJJRJRS-UQIIZPHYSA-N
Cl.CCC1CCN(CC1)C(=O)[C@H](CCCC1=C(CC)N=CN1)N[S](=O)(=O)C1=CC=CC(C2=CC=CS2)=C1NC(=O)CC
C30H42ClN5O4S2
null
null
N-(2-{[(2S)-5-(4-ethyl-1H-imidazol-5-yl)-1-(4-ethylpiperidin-1-yl)-1-oxopentan-2-yl]sulfamoyl}-6-(thiophen-2-yl)phenyl)propanamide hydrochloride
null
null
null
InChI=1S/C26H27Cl3N6O3/c1-15-12-23(16(2)11-19(15)24-21(27)13-34(30-24)9-10-37-25(28)29)38-14-20-18(17-7-8-17)5-4-6-22(20)35-26(36)33(3)31-32-35/h4-6,11-13,17,25H,7-10,14H2,1-3H3
BFQGNDQLZUUJOD-UHFFFAOYSA-N
CN1N=NN(C1=O)C1=C(COC2=C(C)C=C(C3=NN(CCOC(Cl)Cl)C=C3Cl)C(C)=C2)C(=CC=C1)C1CC1
C26H27Cl3N6O3
null
null
1-{2-[(4-{4-chloro-1-[2-(dichloromethoxy)ethyl]-1H-pyrazol-3-yl}-2,5-dimethylphenoxy)methyl]-3-cyclopropylphenyl}-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C13H8Cl3F3N2OS2/c1-24(22)10-5-20-4-9(16)12(10)21-11-7(14)2-6(3-8(11)15)23-13(17,18)19/h2-5H,1H3,(H,20,21)
BFQNPCQOLWFKKV-UHFFFAOYSA-N
C[S](=O)C1=CN=CC(Cl)=C1NC1=C(Cl)C=C(SC(F)(F)F)C=C1Cl
C13H8Cl3F3N2OS2
null
null
3-chloro-N-{2,6-dichloro-4-[(trifluoromethyl)sulfanyl]phenyl}-5-methanesulfinylpyridin-4-amine
null
null
null
InChI=1S/C23H24N4O5S2/c1-33-16-4-2-3-14(9-16)10-19(28)26-7-5-15(6-8-26)22-24-18(13-34-22)17-11-21(32-25-17)27-20(29)12-31-23(27)30/h2-4,9,13,15,21H,5-8,10-12H2,1H3
BFQOAZXNWNOUBF-UHFFFAOYSA-N
CSC1=CC=CC(CC(=O)N2CCC(CC2)C2=NC(=CS2)C2=NOC(C2)N2C(=O)COC2=O)=C1
C23H24N4O5S2
null
null
3-{3-[2-(1-{2-[3-(methylsulfanyl)phenyl]acetyl}piperidin-4-yl)-1,3-thiazol-4-yl]-4,5-dihydro-1,2-oxazol-5-yl}-1,3-oxazolidine-2,4-dione
null
null
null
InChI=1S/C26H27F3N4O3S/c1-15(21-7-8-23(33-32-21)26(27,28)29)31-24(34)17-10-18(25-30-13-22(37-25)16-4-2-5-16)12-20(11-17)36-14-19-6-3-9-35-19/h7-8,10-13,15-16,19H,2-6,9,14H2,1H3,(H,31,34)/t15-,19+/m1/s1
BFQOMUOMPPUOAS-BEFAXECRSA-N
C[C@H](C1=NN=C(C=C1)C(F)(F)F)NC(=O)C2=CC(=CC(=C2)C3=NC=C(S3)C4CCC4)OC[C@@H]5CCCO5
C26H27F3N4O3S
CC(C1=NN=C(C=C1)C(F)(F)F)NC(=O)C2=CC(=CC(=C2)C3=NC=C(S3)C4CCC4)OCC5CCCO5
3-(5-cyclobutyl-1,3-thiazol-2-yl)-5-[[(2S)-oxolan-2-yl]methoxy]-N-[(1R)-1-[6-(trifluoromethyl)pyridazin-3-yl]ethyl]benzamide
3-(5-cyclobutyl-1,3-thiazol-2-yl)-5-{[(2S)-oxolan-2-yl]methoxy}-N-[(1R)-1-[6-(trifluoromethyl)pyridazin-3-yl]ethyl]benzamide
null
{"wo":1}
null
InChI=1S/C14H24NO2.ClH/c1-6-17-13-8-7-12(11-14(13)16-5)9-10-15(2,3)4;/h7-8,11H,6,9-10H2,1-5H3;1H/q+1;/p-1
BFQOTGHJQJTMPB-UHFFFAOYSA-M
[Cl-].CCOC1=C(OC)C=C(CC[N+](C)(C)C)C=C1
C14H24ClNO2
null
null
[2-(4-ethoxy-3-methoxyphenyl)ethyl]trimethylazanium chloride
null
null
null
InChI=1S/C15H31NO3Si/c1-7-8-9-10-11-13(15(18)16(2)19-3)14(17)12-20(4,5)6/h13H,7-12H2,1-6H3/t13-/m1/s1
BFQPEIJERAXHSC-CYBMUJFWSA-N
CCCCCC[C@H](C(=O)C[Si](C)(C)C)C(=O)N(C)OC
C15H31NO3Si
null
null
(2R)-N-methoxy-N-methyl-2-[2-(trimethylsilyl)acetyl]octanamide
null
null
null
InChI=1S/C28H22N2/c1-3-9-19-17(7-1)13-15-21-25(19)26-20-10-4-2-8-18(20)14-16-22(26)28-27(21)29-23-11-5-6-12-24(23)30-28/h1-4,7-10,13-16,23-24H,5-6,11-12H2
BFQVYNCJZJJXLX-UHFFFAOYSA-N
C1CCC2N=C3C4=CC=C5C=CC=CC5=C4C4=C5C=CC=CC5=CC=C4C3=NC2C1
C28H22N2
null
null
13,20-diazaheptacyclo[20.8.0.0²,¹¹.0³,⁸.0¹²,²¹.0¹⁴,¹⁹.0²⁵,³⁰]triaconta-1(30),2,4,6,8,10,12,20,22,24,26,28-dodecaene
null
null
null
InChI=1S/C22H38N8O10/c1-9(2)18(30-16(35)8-26-15(34)7-27-20(37)17(25)10(3)31)21(38)28-11(4-5-13(23)32)19(36)29-12(22(39)40)6-14(24)33/h9-12,17-18,31H,4-8,25H2,1-3H3,(H2,23,32)(H2,24,33)(H,26,34)(H,27,37)(H,28,38)(H,29,36)(H,30,35)(H,39,40)/t10-,11+,12+,17+,18+/m1/s1
BFQXXSMLZDTBGM-BAGAIVCUSA-N
CC(C)[C@H](NC(=O)CNC(=O)CNC(=O)[C@@H](N)[C@@H](C)O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(O)=O
C22H38N8O10
CC(C)C(NC(=O)CNC(=O)CNC(=O)C(N)C(C)O)C(=O)NC(CCC(N)=O)C(=O)NC(CC(N)=O)C(O)=O
null
(2S)-2-[(2S)-2-[(2S)-2-(2-{2-[(2S,3R)-2-amino-3-hydroxybutanamido]acetamido}acetamido)-3-methylbutanamido]-4-carbamoylbutanamido]-3-carbamoylpropanoic acid
null
null
null
InChI=1S/C16H11ClFN3O/c17-12-4-3-5-13(18)11(12)10-22-16-8-7-15(20-21-16)14-6-1-2-9-19-14/h1-9H,10H2
BFRATUCMRYDWDF-UHFFFAOYSA-N
FC1=CC=CC(Cl)=C1COC1=CC=C(N=N1)C1=CC=CC=N1
C16H11ClFN3O
Fc1cccc(Cl)c1COc1ccc(-c2ccccn2)nn1
3-[(2-chloro-6-fluorophenyl)methoxy]-6-pyridin-2-ylpyridazine
3-[(2-chloro-6-fluorophenyl)methoxy]-6-(pyridin-2-yl)pyridazine
{"intermediateNodes":[],"alternativeParents":["CHEMONTID:0001100","CHEMONTID:0001099","CHEMONTID:0000128","CHEMONTID:0000089","CHEMONTID:0000074","CHEMONTID:0001031","CHEMONTID:0001030","CHEMONTID:0004144","CHEMONTID:0004139","CHEMONTID:0000278","CHEMONTID:0001517","CHEMONTID:0001516","CHEMONTID:0004150"],"substituents...
{"us":2}
null
InChI=1S/C15H22/c1-10(2)14-9-13-7-6-8-15(5,11(13)3)12(14)4/h6-7,12-14H,1,3,8-9H2,2,4-5H3/t12-,13-,14-,15+/m0/s1
BFRDERUTGINOSR-ZQDZILKHSA-N
[H][C@@]12C[C@H]([C@H](C)[C@](C)(CC=C1)C2=C)C(C)=C
C15H22
[H]C12CC(C(C)C(C)(CC=C1)C2=C)C(C)=C
null
(1R,5S,6S,7R)-5,6-dimethyl-9-methylidene-7-(prop-1-en-2-yl)bicyclo[3.3.1]non-2-ene
null
null
null
InChI=1S/C46H55N9O5/c1-51(29-30-16-22-52(23-17-30)34-9-11-35(12-10-34)54-26-20-40(56)49-46(54)59)36-27-33(28-36)45(58)53-24-18-31(19-25-53)39-15-21-48-44-41(43(47)57)42(50-55(39)44)32-7-13-38(14-8-32)60-37-5-3-2-4-6-37/h2-14,30-31,33,36,39,48H,15-29H2,1H3,(H2,47,57)(H,49,56,59)/t33?,36?,39-/m0/s1
BFRFOMHOAMGQSC-OWEBZXSNSA-N
CN(CC1CCN(CC1)C2=CC=C(C=C2)N3CCC(=O)NC3=O)C4CC(C4)C(=O)N5CCC(CC5)[C@@H]6CCNC7=C(C(=NN67)C8=CC=C(C=C8)OC9=CC=CC=C9)C(=O)N
C46H55N9O5
CN(CC1CCN(CC1)C2=CC=C(C=C2)N3CCC(=O)NC3=O)C4CC(C4)C(=O)N5CCC(CC5)C6CCNC7=C(C(=NN67)C8=CC=C(C=C8)OC9=CC=CC=C9)C(=O)N
(7S)-7-[1-[3-[[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]piperidin-4-yl]methyl-methylamino]cyclobutanecarbonyl]piperidin-4-yl]-2-(4-phenoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
(7S)-7-(1-{3-[({1-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]piperidin-4-yl}methyl)(methyl)amino]cyclobutanecarbonyl}piperidin-4-yl)-2-(4-phenoxyphenyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrimidine-3-carboxamide
null
null
null
InChI=1S/C18H15F8N3S/c1-2-14-10-16(12-5-3-7-15(9-12)30(22,23,24,25)26)28-29(14)11-13-6-4-8-17(27-13)18(19,20)21/h3-10H,2,11H2,1H3
BFRGUXOBTKGYGA-UHFFFAOYSA-N
CCC1=CC(=NN1CC1=CC=CC(=N1)C(F)(F)F)C1=CC(=CC=C1)[S](F)(F)(F)(F)F
C18H15F8N3S
CCC1=CC(=NN1CC1=CC=CC(=N1)C(F)(F)F)C1=CC(=CC=C1)S(F)(F)(F)(F)F
null
2-({5-ethyl-3-[3-(pentafluoro-λ⁶-sulfanyl)phenyl]-1H-pyrazol-1-yl}methyl)-6-(trifluoromethyl)pyridine
null
null
null
InChI=1S/C44H24F20N4S4.Zn/c45-69(46,47,48,49)29-9-1-5-25(21-29)41-33-13-15-35(65-33)42(26-6-2-10-30(22-26)70(50,51,52,53)54)37-17-19-39(67-37)44(28-8-4-12-32(24-28)72(60,61,62,63)64)40-20-18-38(68-40)43(36-16-14-34(41)66-36)27-7-3-11-31(23-27)71(55,56,57,58)59;/h1-24H;/q-2;+2
BFRHBXUWGVWJPT-UHFFFAOYSA-N
F[S](F)(F)(F)(F)C1=CC=CC(=C1)C1=C2C=CC3=[N]2[Zn++]24[N-]5C1=CC=C5C(=C1C=CC(C(=C5C=CC([N-]25)=C3C2=CC(=CC=C2)[S](F)(F)(F)(F)F)C2=CC(=CC=C2)[S](F)(F)(F)(F)F)=[N]41)C1=CC(=CC=C1)[S](F)(F)(F)(F)F
C44H24F20N4S4Zn
null
null
null
null
null
null
InChI=1S/C24H26F2N6O4/c1-4-21(28-27-17-10-5-8-15-9-6-13-20(22(15)17)36-23(25)26)35-14-16-18(11-7-12-19(16)34-3)32-24(33)31(2)29-30-32/h6-7,9,11-13,23H,4-5,8,10,14H2,1-3H3
BFRHVZGWBMHFHK-UHFFFAOYSA-N
CCC(OCC1=C(C=CC=C1OC)N1N=NN(C)C1=O)=NN=C1CCCC2=CC=CC(OC(F)F)=C12
C24H26F2N6O4
null
null
[2-methoxy-6-(4-methyl-5-oxo-4,5-dihydro-1H-1,2,3,4-tetrazol-1-yl)phenyl]methyl N-[8-(difluoromethoxy)-1,2,3,4-tetrahydronaphthalen-1-ylidene]propanehydrazonate
null
null
null
InChI=1S/C24H25FN4O2/c1-28-24(19-4-7-21(25)8-5-19)20(16-26-28)6-11-23(30)27-22-9-2-18(3-10-22)17-29-12-14-31-15-13-29/h2-11,16H,12-15,17H2,1H3,(H,27,30)/b11-6+
BFRIGWDOIKOUEI-IZZDOVSWSA-N
CN1C(=C(C=N1)/C=C/C(=O)NC2=CC=C(C=C2)CN3CCOCC3)C4=CC=C(C=C4)F
C24H25FN4O2
CN1C(=C(C=N1)C=CC(=O)NC2=CC=C(C=C2)CN3CCOCC3)C4=CC=C(C=C4)F
(E)-3-[5-(4-fluorophenyl)-1-methylpyrazol-4-yl]-N-[4-(morpholin-4-ylmethyl)phenyl]prop-2-enamide
(2E)-3-[5-(4-fluorophenyl)-1-methyl-1H-pyrazol-4-yl]-N-{4-[(morpholin-4-yl)methyl]phenyl}prop-2-enamide
{"alternativeParents":["CHEMONTID:0000285","CHEMONTID:0000185","CHEMONTID:0003282","CHEMONTID:0002673","CHEMONTID:0003899","CHEMONTID:0001100","CHEMONTID:0000392","CHEMONTID:0001031","CHEMONTID:0004144","CHEMONTID:0002239","CHEMONTID:0001663","CHEMONTID:0000347","CHEMONTID:0004140","CHEMONTID:0004139","CHEMONTID:000116...
{"ca":1,"cn":1,"ep":3,"jp":4,"us":3,"wo":3}
null
InChI=1S/C25H30N2O7/c1-17-10-11-18(14-21(17)34-22(16-30-3)23(28)31-4)24-32-15-20(33-24)12-13-26-25(29)27(2)19-8-6-5-7-9-19/h5-11,14,16,20,24H,12-13,15H2,1-4H3,(H,26,29)/b22-16-
BFRJNONLNHZRQI-JWGURIENSA-N
CO\C=C(/OC1=C(C)C=CC(=C1)C1OCC(CCNC(=O)N(C)C2=CC=CC=C2)O1)C(=O)OC
C25H30N2O7
null
null
methyl (2Z)-3-methoxy-2-{2-methyl-5-[4-(2-{[methyl(phenyl)carbamoyl]amino}ethyl)-1,3-dioxolan-2-yl]phenoxy}prop-2-enoate
null
null
null
InChI=1S/C17H14ClFN2O/c1-10(2)21-15-9-11(18)7-8-13(15)17(22)20-16(21)12-5-3-4-6-14(12)19/h3-10H,1-2H3
BFRMCFIOAABGPK-UHFFFAOYSA-N
CC(C)N1C2=C(C=CC(=C2)Cl)C(=O)N=C1C3=CC=CC=C3F
C17H14ClFN2O
CC(C)N1C2=C(C=CC(=C2)Cl)C(=O)N=C1C3=CC=CC=C3F
7-chloro-2-(2-fluorophenyl)-1-propan-2-ylquinazolin-4-one
7-chloro-2-(2-fluorophenyl)-1-(propan-2-yl)-1,4-dihydroquinazolin-4-one
{"alternativeParents":["CHEMONTID:0000291","CHEMONTID:0001100","CHEMONTID:0001031","CHEMONTID:0001030","CHEMONTID:0003890","CHEMONTID:0004144","CHEMONTID:0004139","CHEMONTID:0000323","CHEMONTID:0000278","CHEMONTID:0001517","CHEMONTID:0001516","CHEMONTID:0003940","CHEMONTID:0004150"],"directParent":"CHEMONTID:0000485","...
null
null
InChI=1S/C16H18ClN5O/c1-21(2)22(16(23)12-8-18-10-19-9-12)15(11-6-7-11)13-4-3-5-14(17)20-13/h3-5,8-11,15H,6-7H2,1-2H3
BFRPDEHCEUPCHF-UHFFFAOYSA-N
CN(C)N(C(C1CC1)C1=CC=CC(Cl)=N1)C(=O)C1=CN=CN=C1
C16H18ClN5O
null
null
N-[(6-chloropyridin-2-yl)(cyclopropyl)methyl]-N',N'-dimethylpyrimidine-5-carbohydrazide
null
null
null
InChI=1S/C15H16F3N5OS/c1-8-2-3-9(12-21-13(24-22-12)15(16,17)18)6-11(8)20-14(25)23-5-4-10(19)7-23/h2-3,6,10H,4-5,7,19H2,1H3,(H,20,25)
BFRUFJSUUTWZCC-UHFFFAOYSA-N
CC1=C(NC(=S)N2CCC(N)C2)C=C(C=C1)C1=NOC(=N1)C(F)(F)F
C15H16F3N5OS
null
null
3-amino-N-{2-methyl-5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl}pyrrolidine-1-carbothioamide
null
null
null
InChI=1S/C13H22O2/c1-5-15-13(14)10-9-12(4)8-6-7-11(2)3/h7,9-10,12H,5-6,8H2,1-4H3/b10-9+/t12-/m1/s1
BFRVWUBZABBEFX-BZYZDCJZSA-N
CCOC(=O)/C=C/[C@H](C)CCC=C(C)C
C13H22O2
CCOC(=O)C=CC(C)CCC=C(C)C
ethyl (2E,4R)-4,8-dimethylnona-2,7-dienoate
ethyl (2E,4R)-4,8-dimethylnona-2,7-dienoate
null
null
null
InChI=1S/C19H14ClF3N6O2/c20-15-6-1-11(9-24-15)10-25-29-17(30)8-14-7-16(28-27-14)26-18(31)12-2-4-13(5-3-12)19(21,22)23/h1-7,9-10H,8H2,(H,29,30)(H2,26,27,28,31)/b25-10+
BFRWMZBZUGCKAS-KIBLKLHPSA-N
FC(F)(F)C1=CC=C(C=C1)C(=O)NC1=NNC(CC(=O)N\N=C\C2=CN=C(Cl)C=C2)=C1
C19H14ClF3N6O2
null
null
N-[5-({N'-[(1E)-(6-chloropyridin-3-yl)methylidene]hydrazinecarbonyl}methyl)-1H-pyrazol-3-yl]-4-(trifluoromethyl)benzamide
null
null
null
InChI=1S/C45H50N6O8/c1-45(2,3)59-44(58)49-35(25-31-27-46-34-21-10-9-20-33(31)34)41(55)50-39(29-15-5-4-6-16-29)42(56)47-36(26-38(52)53)40(54)48-37(43(57)51-22-11-12-23-51)24-30-18-13-17-28-14-7-8-19-32(28)30/h4-10,13-21,27,35-37,39,46H,11-12,22-26H2,1-3H3,(H,47,56)(H,48,54)(H,49,58)(H,50,55)(H,52,53)/t35-,36-,37-,39-/m0...
BFRXJWUIPOJRNN-JEZWYNFKSA-N
CC(C)(C)OC(=O)N[C@@H](CC1=CNC2=CC=CC=C12)C(=O)N[C@H](C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CC1=CC=CC2=C1C=CC=C2)C(=O)N1CCCC1)C1=CC=CC=C1
C45H50N6O8
null
null
(3S)-3-[(2S)-2-[(2S)-2-{[(tert-butoxy)carbonyl]amino}-3-(1H-indol-3-yl)propanamido]-2-phenylacetamido]-3-{[(2S)-3-(naphthalen-1-yl)-1-oxo-1-(pyrrolidin-1-yl)propan-2-yl]carbamoyl}propanoic acid
null
null
null
InChI=1S/C22H24ClF2N5O3/c1-3-17(13-31)30(14-32-2)20-11-15(7-9-26-20)19-8-10-27-21(29-19)28-16-5-4-6-18(12-16)33-22(23,24)25/h4-12,17,31H,3,13-14H2,1-2H3,(H,27,28,29)
BFRYLBZVMIZKAZ-UHFFFAOYSA-N
CCC(CO)N(COC)C1=CC(=CC=N1)C1=NC(NC2=CC(OC(F)(F)Cl)=CC=C2)=NC=C1
C22H24ClF2N5O3
null
null
2-{[4-(2-{[3-(chlorodifluoromethoxy)phenyl]amino}pyrimidin-4-yl)pyridin-2-yl](methoxymethyl)amino}butan-1-ol
null
null
null
InChI=1S/C24H20ClF2N7OS/c1-32-19(11-28)21(25)22(29-32)14-8-9-20(16(10-14)23(26)27)36-12-17-15(13-6-7-13)4-3-5-18(17)34-24(35)33(2)30-31-34/h3-5,8-10,13,23H,6-7,12H2,1-2H3
BFSFLQDKOSAANC-UHFFFAOYSA-N
CN1N=NN(C1=O)C1=C(CSC2=C(C=C(C=C2)C2=NN(C)C(C#N)=C2Cl)C(F)F)C(=CC=C1)C1CC1
C24H20ClF2N7OS
null
null
4-chloro-3-[4-({[2-cyclopropyl-6-(4-methyl-5-oxo-4,5-dihydro-1H-1,2,3,4-tetrazol-1-yl)phenyl]methyl}sulfanyl)-3-(difluoromethyl)phenyl]-1-methyl-1H-pyrazole-5-carbonitrile
null
null
null
InChI=1S/C58H37N3O/c1-58(2)49-24-10-8-19-40(49)41-30-28-37(32-50(41)58)56-59-55(36-15-4-3-5-16-36)60-57(61-56)48-33-47-42-20-9-11-25-51(42)62-54(47)53-44(22-13-23-45(48)53)43-21-12-17-35-27-29-39-38-18-7-6-14-34(38)26-31-46(39)52(35)43/h3-33H,1-2H3
BFSGVKUKAZBLLY-UHFFFAOYSA-N
CC1(C)C2=CC=CC=C2C2=CC=C(C=C12)C1=NC(=NC(=N1)C1=CC=CC=C1)C1=C2C=CC=C(C3=C4C(C=CC5=C4C=CC4=CC=CC=C54)=CC=C3)C2=C2OC3=CC=CC=C3C2=C1
C58H37N3O
CC1(C)C2=CC=CC=C2C2=CC=C(C=C12)C1=NC(=NC(=N1)C1=CC=CC=C1)C1=C2C=CC=C(C3=C4C(C=CC5=C4C=CC4=CC=CC=C54)=CC=C3)C2=C2OC3=CC=CC=C3C2=C1
null
2-[3-(chrysen-4-yl)-17-oxatetracyclo[8.7.0.0²,⁷.0¹¹,¹⁶]heptadeca-1,3,5,7,9,11,13,15-octaen-8-yl]-4-(9,9-dimethyl-9H-fluoren-2-yl)-6-phenyl-1,3,5-triazine
null
null
null
InChI=1S/C36H37F18N/c37-28-26-18-23(20-29(38,39)30(40,41)31(42,43)32(44,45)33(46,47)34(48,49)35(50,51)36(52,53)54)14-17-25(26)19-27(55-28)24-15-12-22(13-16-24)9-7-5-3-1-2-4-6-8-21-10-11-21/h12-13,15-16,19,21,23H,1-11,14,17-18,20H2
BFSJFKXKUVJXNY-UHFFFAOYSA-N
FC1=C2CC(CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)CCC2=CC(=N1)C1=CC=C(CCCCCCCCCC2CC2)C=C1
C36H37F18N
null
null
3-[4-(9-cyclopropylnonyl)phenyl]-1-fluoro-7-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononyl)-5,6,7,8-tetrahydroisoquinoline
null
null
null
InChI=1S/3C26H29N2.Ir/c3*1-14(2)21-23-26(7,8)25(5,6)20-16(4)13-15(3)19-17-11-9-10-12-18(17)24(27-21)28(23)22(19)20;/h3*9-11,13-14H,1-8H3;/q3*-1;+3/i3*3D3,4D3,5D3,6D3,7D3,8D3;
BFSKUHIRRWRNKV-AFUDQHSWSA-N
[2H]C([2H])([2H])C1=CC(=C2C3=C4C5=[N](C(C(C)C)=C6N5C2=C1C(C([2H])([2H])[2H])(C([2H])([2H])[2H])C6(C([2H])([2H])[2H])C([2H])([2H])[2H])[Ir+3]125([C-]4=CC=C3)[C-]3=CC=CC4=C3C3=[N]1C(C(C)C)=C1N3C3=C(C(=CC(=C43)C([2H])([2H])[2H])C([2H])([2H])[2H])C(C([2H])([2H])[2H])(C([2H])([2H])[2H])C1(C([2H])([2H])[2H])C([2H])([2H])[2H]...
C78H87IrN6
null
null
null
null
null
null
InChI=1S/C13H13BrClN3OS/c1-18(2)17-11(19)7-10-12(14)20-13(16-10)8-3-5-9(15)6-4-8/h3-6H,7H2,1-2H3,(H,17,19)
BFSPUNZTBUEWRC-UHFFFAOYSA-N
CN(C)NC(=O)CC1=C(Br)SC(=N1)C1=CC=C(Cl)C=C1
C13H13BrClN3OS
null
null
2-[5-bromo-2-(4-chlorophenyl)-1,3-thiazol-4-yl]-N',N'-dimethylacetohydrazide
null
null
null
InChI=1S/C10H13N3O.2ClH/c1-14-7-2-3-9-8(6-7)10(4-5-11)13-12-9;;/h2-3,6H,4-5,11H2,1H3,(H,12,13);2*1H
BFSPXYSEWWXRKN-UHFFFAOYSA-N
COC1=CC=C2NN=C(CCN)C2=C1.Cl.Cl
C10H15Cl2N3O
null
null
2-(5-methoxy-1H-indazol-3-yl)ethan-1-amine dihydrochloride
null
null
null
InChI=1S/C18H19BN2O2/c1-17(2)18(3,4)23-19(22-17)16-15(20-12-13-21-16)11-10-14-8-6-5-7-9-14/h5-9,12-13H,1-4H3
BFSQDIXYUANAFP-UHFFFAOYSA-N
CC1(C)OB(OC1(C)C)C1=NC=CN=C1C#CC1=CC=CC=C1
C18H19BN2O2
null
null
2-(2-phenylethynyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazine
null
null
null
InChI=1S/C22H21F3O3/c1-5-12-8-13(15-9-17(24)18(25)10-16(15)23)6-7-14(12)19-20(26)11(2)28-22(3,4)21(19)27/h6-11,27H,5H2,1-4H3
BFSREAAOBXWWJD-UHFFFAOYSA-N
CCC1=C(C=CC(=C1)C1=C(F)C=C(F)C(F)=C1)C1=C(O)C(C)(C)OC(C)C1=O
C22H21F3O3
null
null
4-{3-ethyl-2',4',5'-trifluoro-[1,1'-biphenyl]-4-yl}-5-hydroxy-2,6,6-trimethyl-3,6-dihydro-2H-pyran-3-one
null
null
null
InChI=1S/C22H21N5S.4CH3.2Al/c1-14-12-16(3)26(24-14)22(27-17(4)13-15(2)25-27)21(28)23-20-11-7-9-18-8-5-6-10-19(18)20;;;;;;/h5-13H,1-4H3;4*1H3;;/q-2;4*-1;2*+3
BFSVCVLZXPLLRV-UHFFFAOYSA-N
CC1=CC(C)=[N]2N1C1=C([S-][Al+3]2([CH3-])[CH3-])[N-](C2=CC=CC3=C2C=CC=C3)[Al+3]([CH3-])([CH3-])[N]2=C(C)C=C(C)N12
C26H33Al2N5S
null
null
null
null
null
null
InChI=1S/C14H13NO.2C10H8N2.Ru/c16-14-9-5-4-8-13(14)11-15-10-12-6-2-1-3-7-12;2*1-3-7-11-9(5-1)10-6-2-4-8-12-10;/h1-9,11,16H,10H2;2*1-8H;/q;;;+1/p-1
BFSWPCPXLYBGSV-UHFFFAOYSA-M
C(C1=CC=CC=C1)[N]1=CC2=CC=CC=C2[O-][Ru+]1123[N]4=CC=CC=C4C4=CC=CC=[N]14.C1=CC=[N]2C(=C1)C1=CC=CC=[N]31 |c:3,5,12,14,22,24,29,34,39,44,t:1,8,10,20,27,31,36,42,46,(8.95,7.31,;10.17,8.02,;10.17,9.56,;11.51,10.33,;12.84,9.56,;12.84,8.02,;11.51,7.25,;7.72,8.02,;7.53,9.56,;6.2,10.33,;6.21,11.88,;4.89,12.66,;3.55,11.9,;3.53,1...
C34H28N5ORu
null
null
null
null
null
null
InChI=1S/C14H19N5O7S/c1-17-12(21)9(6-15-17)11(20)10-13(22)18(14(23)19(16-10)25-3)7-27-8-26-5-4-24-2/h6,21H,4-5,7-8H2,1-3H3
BFSWPGBRZJAJTP-UHFFFAOYSA-N
COCCOCSCN1C(=O)N(OC)N=C(C(=O)C2=C(O)N(C)N=C2)C1=O
C14H19N5O7S
null
null
6-(5-hydroxy-1-methyl-1H-pyrazole-4-carbonyl)-2-methoxy-4-({[(2-methoxyethoxy)methyl]sulfanyl}methyl)-2,3,4,5-tetrahydro-1,2,4-triazine-3,5-dione
null
null
null
InChI=1S/C19H23FN2O6/c1-4-26-17(23)15-5-6-16(27-15)21-18(24)19(25-3)10-14(22-28-19)12-7-11(2)8-13(20)9-12/h7-9,15-16H,4-6,10H2,1-3H3,(H,21,24)
BFSXXIDYVFGQRY-UHFFFAOYSA-N
CCOC(=O)C1CCC(NC(=O)C2(CC(=NO2)C2=CC(C)=CC(F)=C2)OC)O1
C19H23FN2O6
null
null
ethyl 5-[3-(3-fluoro-5-methylphenyl)-5-methoxy-4,5-dihydro-1,2-oxazole-5-amido]oxolane-2-carboxylate
null
null
null
InChI=1S/C51H34N4/c1-4-13-35(14-5-1)37-23-25-38(26-24-37)41-19-12-20-43(33-41)51-53-49(39-17-8-3-9-18-39)52-50(54-51)40-27-30-44(31-28-40)55-47-22-11-10-21-45(47)46-34-42(29-32-48(46)55)36-15-6-2-7-16-36/h1-34H
BFTDDNWPUWXFMR-UHFFFAOYSA-N
C1=CC=C(C=C1)C2=CC=C(C=C2)C3=CC(=CC=C3)C4=NC(=NC(=N4)C5=CC=C(C=C5)N6C7=C(C=C(C=C7)C8=CC=CC=C8)C9=CC=CC=C96)C1=CC=CC=C1
C51H34N4
C1=CC=C(C=C1)C2=CC=C(C=C2)C3=CC(=CC=C3)C4=NC(=NC(=N4)C5=CC=C(C=C5)N6C7=C(C=C(C=C7)C8=CC=CC=C8)C9=CC=CC=C96)C1=CC=CC=C1
3-phenyl-9-[4-[4-phenyl-6-[3-(4-phenylphenyl)phenyl]-1,3,5-triazin-2-yl]phenyl]carbazole
3-phenyl-9-[4-(4-phenyl-6-{4'-phenyl-[1,1'-biphenyl]-3-yl}-1,3,5-triazin-2-yl)phenyl]-9H-carbazole
null
null
null
InChI=1S/C29H28P2.2Cl.Co/c1-5-13-26(14-6-1)30(27-15-7-2-8-16-27)22-24-21-25(24)23-31(28-17-9-3-10-18-28)29-19-11-4-12-20-29;;;/h1-20,24-25H,21-23H2;;;/q;2*-1;+2/t24-,25-;;;/m0.../s1
BFTGPCMJWNLPFF-FQFBWUQZSA-N
[H][C@@]12C[C@@]1([H])C[P](C1=CC=CC=C1)(C1=CC=CC=C1)[Co++]([Cl-])([Cl-])[P](C2)(C1=CC=CC=C1)C1=CC=CC=C1 |r,wU:1.0,wD:3.4,c:10,12,17,19,30,32,37,39,t:8,15,28,35,(3.97,10.33,;5.24,9.46,;6.01,10.8,;6.78,9.46,;8.05,10.33,;7.74,8.26,;7.4,6.76,;8.25,3,;9.72,2.55,;10.07,1.05,;8.94,,;7.47,.45,;7.12,1.96,;8.94,6.76,;9.71,5.42,;...
C29H28Cl2CoP2
null
null
null
null
null
null
InChI=1S/C19H24N4O2/c1-3-21-22-19(24)15-8-9-16(17(12-15)25-2)13-23-11-5-7-14-6-4-10-20-18(14)23/h4,6,8-10,12,21H,3,5,7,11,13H2,1-2H3,(H,22,24)
BFTGUKUFHPRURX-UHFFFAOYSA-N
CCNNC(=O)C1=CC(OC)=C(CN2CCCC3=CC=CN=C23)C=C1
C19H24N4O2
CCNNC(=O)C1=CC(OC)=C(CN2CCCC3=CC=CN=C23)C=C1
null
N'-ethyl-3-methoxy-4-[(1,2,3,4-tetrahydro-1,8-naphthyridin-1-yl)methyl]benzohydrazide
null
null
null
InChI=1S/C23H40N2O.2ClH/c26-21-11-6-4-2-1-3-5-10-14-24-15-18-25(19-16-24,20-17-24)22-23-12-8-7-9-13-23;;/h7-9,12-13,26H,1-6,10-11,14-22H2;2*1H/q+2;;/p-2
BFTMUYCXLPOVLP-UHFFFAOYSA-L
OCCCCCCCCCC[N+]12CC[N+](CC3=CC=CC=C3)(CC1)CC2.[Cl-].[Cl-]
C23H40Cl2N2O
null
null
1-benzyl-4-(10-hydroxydecyl)-1,4-diazabicyclo[2.2.2]octane-1,4-diium dichloride
null
null
null
InChI=1S/C14H9ClF3NO/c1-9(12-5-6-19-8-13(12)15)10-3-2-4-11(7-10)20-14(16,17)18/h2-8H,1H2
BFTQROQFFCVLQN-UHFFFAOYSA-N
FC(F)(F)OC1=CC=CC(=C1)C(=C)C1=CC=NC=C1Cl
C14H9ClF3NO
null
null
3-chloro-4-{1-[3-(trifluoromethoxy)phenyl]ethenyl}pyridine
null
null
null
InChI=1S/C16H14N2O/c19-16-11-5-4-10-15(16)13-18-17-12-6-9-14-7-2-1-3-8-14/h1-13,19H
BFTRWEAEANFJBK-UHFFFAOYSA-N
C1=CC=C(C=C1)C=CC=NN=CC2=CC=CC=C2O
C16H14N2O
Oc1ccccc1C=NN=CC=Cc1ccccc1
2-[(cinnamylidenehydrazinylidene)methyl]phenol
2-{[2-(3-phenylprop-2-en-1-ylidene)hydrazin-1-ylidene]methyl}phenol
{"alternativeParents":["CHEMONTID:0004647","CHEMONTID:0004646","CHEMONTID:0002233","CHEMONTID:0000323","CHEMONTID:0004150"],"directParent":"CHEMONTID:0000037","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecularFramework":"Aromatic homomonocyclic compounds","subclass":"CHEMONTID:0000037","substituents":["Sty...
null
null
InChI=1S/C19H14ClF4N3O/c1-27-11-18(19(22,23)24,10-9-12-5-3-2-4-6-12)15-14(25-17(27)26-28)8-7-13(20)16(15)21/h2-8,28H,11H2,1H3,(H,25,26)/t18-/m1/s1
BFTSQFPEQATMMP-GOSISDBHSA-N
CN1C[C@](C#CC2=CC=CC=C2)(C2=C(F)C(Cl)=CC=C2NC1=NO)C(F)(F)F
C19H14ClF4N3O
null
null
N-[(5S)-7-chloro-6-fluoro-3-methyl-5-(2-phenylethynyl)-5-(trifluoromethyl)-2,3,4,5-tetrahydro-1H-1,3-benzodiazepin-2-ylidene]hydroxylamine
null
null
null
InChI=1S/C31H31N3O5/c1-19-14-24(32-21(3)35)15-20(2)29(19)39-18-23-16-22(11-12-28(23)37-4)30-33-27-10-6-5-9-26(27)31(36)34(30)17-25-8-7-13-38-25/h5-16,30,33H,17-18H2,1-4H3,(H,32,35)
BFTSWGYWHRJVNI-UHFFFAOYSA-N
CC1=CC(=CC(=C1OCC2=C(C=CC(=C2)C3NC4=CC=CC=C4C(=O)N3CC5=CC=CO5)OC)C)NC(=O)C
C31H31N3O5
CC1=CC(=CC(=C1OCC2=C(C=CC(=C2)C3NC4=CC=CC=C4C(=O)N3CC5=CC=CO5)OC)C)NC(=O)C
N-[4-[[5-[3-(furan-2-ylmethyl)-4-oxo-1,2-dihydroquinazolin-2-yl]-2-methoxyphenyl]methoxy]-3,5-dimethylphenyl]acetamide
N-{4-[(5-{3-[(furan-2-yl)methyl]-4-oxo-1,2,3,4-tetrahydroquinazolin-2-yl}-2-methoxyphenyl)methoxy]-3,5-dimethylphenyl}acetamide
{"alternativeParents":["CHEMONTID:0001846","CHEMONTID:0004506","CHEMONTID:0004209","CHEMONTID:0000138","CHEMONTID:0004113","CHEMONTID:0004742","CHEMONTID:0000128","CHEMONTID:0002458","CHEMONTID:0003890","CHEMONTID:0004144","CHEMONTID:0000076","CHEMONTID:0003922","CHEMONTID:0001664","CHEMONTID:0000160","CHEMONTID:000034...
{"jp":3,"us":2}
null
InChI=1S/C18H17BrClN5O2S/c1-24-18(26)25(23-22-24)16-4-2-3-14(19)13(16)9-27-17-21-15(10-28-17)11-5-7-12(20)8-6-11/h2-5,10,12H,6-9H2,1H3
BFTUNYOHBBKPBT-UHFFFAOYSA-N
CN1N=NN(C1=O)C1=C(COC2=NC(=CS2)C2=CCC(Cl)CC2)C(Br)=CC=C1
C18H17BrClN5O2S
CN1N=NN(C1=O)C1=C(COC2=NC(=CS2)C2=CCC(Cl)CC2)C(Br)=CC=C1
null
1-[3-bromo-2-({[4-(4-chlorocyclohex-1-en-1-yl)-1,3-thiazol-2-yl]oxy}methyl)phenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C21H14ClFN6O2S/c1-2-32(31)21-19(29-11-26-16-5-4-13(22)7-15(16)20(29)30)27-17-6-3-12(10-28(17)21)18-24-8-14(23)9-25-18/h3-11H,2H2,1H3
BFTUXOLDMXGTHW-UHFFFAOYSA-N
CC[S](=O)C1=C(N=C2C=CC(=CN12)C1=NC=C(F)C=N1)N1C=NC2=CC=C(Cl)C=C2C1=O
C21H14ClFN6O2S
null
null
6-chloro-3-[3-(ethanesulfinyl)-6-(5-fluoropyrimidin-2-yl)imidazo[1,2-a]pyridin-2-yl]-3,4-dihydroquinazolin-4-one
null
null
null
InChI=1S/C26H28N4.C16H14N3.Re/c1-17(2)20-8-6-9-21(18(3)4)25(20)30-15-14-28-26(30)23-11-7-10-22(29-23)24-16-19(5)12-13-27-24;1-13-6-7-17-16(10-13)14-4-3-5-15(11-14)19-9-8-18(2)12-19;/h6-18H,1-5H3;3-10H,1-2H3;/q;-3;+3
BFTVKLJDVRZNND-UHFFFAOYSA-N
C12=[C-]3C(C4=CC(C)=CC=[N]4[Re+3]334(=[C--]5N(C)C=CN15)[N]1=C(C5=[N]3C(C3=CC(C)=CC=[N]43)=CC=C5)N(C3=C(C=CC=C3C(C)C)C(C)C)C=C1)=CC=C2 |c:6,8,16,21,23,30,35,37,43,45,54,56,58,t:0,3,27,32,41,(5.12,2.32,;6.45,3.09,;7.79,2.32,;11.76,7.36,;13.28,7.61,;13.83,9.05,;15.09,9.25,;12.86,10.24,;11.34,9.99,;10.79,8.55,;6.45,6.17,;3...
C42H42N7Re
null
null
null
null
null
null
InChI=1S/C27H18ClF4N7O2S/c1-2-22-23(24(36-42-22)15-7-9-18(28)17(11-15)25(33)40)26(41)35-20-10-8-14(12-19(20)29)16-5-3-4-6-21(16)39-37-34-13-38(39)27(30,31)32/h3-13H,2H2,1H3,(H2-,33,35,37,40,41)/p+1
BFTVUDHLWODLGZ-UHFFFAOYSA-O
CCC1=C(C(=O)NC2=C(F)C=C(C=C2)C2=C(C=CC=C2)[N+]2=NN=CN2C(F)(F)F)C(=NS1)C1=CC(C(N)=O)=C(Cl)C=C1
C27H19ClF4N7O2S
null
null
2-{4'-[3-(3-carbamoyl-4-chlorophenyl)-5-ethyl-1,2-thiazole-4-amido]-3'-fluoro-[1,1'-biphenyl]-2-yl}-1-(trifluoromethyl)-1H-1,2λ⁵,3,4-tetrazol-2-ylium
null
null
null
InChI=1S/C21H26N4O5/c1-3-16(25-17(20(27)28)8-9-18(25)22)19(26)24-15(21(29)30-2)10-12-11-23-14-7-5-4-6-13(12)14/h4-7,11,15-17,22-23H,3,8-10H2,1-2H3,(H,24,26)(H,27,28)
BFTXDGHYJDIPSU-UHFFFAOYSA-N
CCC(N1C(CCC1=N)C(O)=O)C(=O)NC(CC1=CNC2=CC=CC=C12)C(=O)OC
C21H26N4O5
null
null
5-imino-1-(1-{[3-(1H-indol-3-yl)-1-methoxy-1-oxopropan-2-yl]carbamoyl}propyl)pyrrolidine-2-carboxylic acid
null
null
null
InChI=1S/C17H23ClFN3O3S/c1-4-24-17(23)22-8-6-5-7-21(22)16(26)20-14-10-15(25-11(2)3)12(18)9-13(14)19/h9-11H,4-8H2,1-3H3,(H,20,26)
BFTYFSHGGHXSOJ-UHFFFAOYSA-N
CCOC(=O)N1CCCCN1C(=S)NC2=CC(=C(C=C2F)Cl)OC(C)C
C17H23ClFN3O3S
CCOC(=O)N1CCCCN1C(=S)NC2=CC(=C(C=C2F)Cl)OC(C)C
ethyl 2-[(4-chloro-2-fluoro-5-propan-2-yloxyphenyl)carbamothioyl]diazinane-1-carboxylate
ethyl 2-{[4-chloro-2-fluoro-5-(propan-2-yloxy)phenyl]carbamothioyl}-1,2-diazinane-1-carboxylate
{"alternativeParents":["CHEMONTID:0004742","CHEMONTID:0001100","CHEMONTID:0001099","CHEMONTID:0000128","CHEMONTID:0002389","CHEMONTID:0001031","CHEMONTID:0001030","CHEMONTID:0001207","CHEMONTID:0004139","CHEMONTID:0000004","CHEMONTID:0001517","CHEMONTID:0001516","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:000183...
{"ca":2,"jp":2,"us":3}
null
InChI=1S/C28H39N7O5S/c29-13-10-26(37)33-22-7-3-8-23(18-22)41(39,40)34-24(17-20-5-1-6-21(16-20)27(31)32)28(38)35-14-11-19(12-15-35)4-2-9-25(30)36/h1,3,5-8,16,18-19,24,34H,2,4,9-15,17,29H2,(H2,30,36)(H3,31,32)(H,33,37)/t24-/m0/s1
BFTYGDVTHSJQNS-DEOSSOPVSA-N
NCCC(=O)NC1=CC=CC(=C1)[S](=O)(=O)N[C@@H](CC1=CC(=CC=C1)C(N)=N)C(=O)N1CCC(CCCC(N)=O)CC1
C28H39N7O5S
N=C(N)c1cccc(C[C@H](NS(=O)(=O)c2cccc(NC(=O)CCN)c2)C(=O)N2CCC(CCCC(N)=O)CC2)c1
4-[1-[(2S)-2-[[3-(3-aminopropanoylamino)phenyl]sulfonylamino]-3-(3-carbamimidoylphenyl)propanoyl]piperidin-4-yl]butanamide
4-{1-[(2S)-2-[3-(3-aminopropanamido)benzenesulfonamido]-3-(3-carbamimidoylphenyl)propanoyl]piperidin-4-yl}butanamide
{"intermediateNodes":["CHEMONTID:0000347","CHEMONTID:0000060"],"alternativeParents":["CHEMONTID:0001878","CHEMONTID:0000188","CHEMONTID:0000031","CHEMONTID:0000285","CHEMONTID:0004233","CHEMONTID:0000335","CHEMONTID:0003282","CHEMONTID:0001585","CHEMONTID:0000331","CHEMONTID:0001664","CHEMONTID:0003137","CHEMONTID:0001...
{"wo":1,"ep":1,"us":2}
null
InChI=1S/C26H32ClF2NOS2/c1-5-7-8-10-18(3)23(6-2)33-25(30-19-13-14-20(28)21(29)17-19)15-16-32-24-12-9-11-22(31-4)26(24)27/h9,11-18,23H,5-8,10H2,1-4H3/b16-15+,30-25?
BFTYHBFBTQXKBQ-LPULINDHSA-N
CCCCCC(C)C(CC)SC(\C=C\SC1=C(Cl)C(OC)=CC=C1)=NC1=CC(F)=C(F)C=C1
C26H32ClF2NOS2
null
null
(2E)-3-[(2-chloro-3-methoxyphenyl)sulfanyl]-N-(3,4-difluorophenyl)-1-[(4-methylnonan-3-yl)sulfanyl]prop-2-en-1-imine
null
null
null
InChI=1S/C25H23F3N4O5S/c1-4-38(34,35)23-21(29-19-14-17(12-13-30(19)23)36-16-8-6-5-7-9-16)32-22(33)18-10-11-20(37-25(26,27)28)31(18)15-24(32,2)3/h5-14H,4,15H2,1-3H3
BFUDMAAKLQBRFA-UHFFFAOYSA-N
CC[S](=O)(=O)C1=C(N=C2C=C(OC3=CC=CC=C3)C=CN12)N1C(=O)C2=CC=C(OC(F)(F)F)N2CC1(C)C
C25H23F3N4O5S
null
null
2-[3-(ethanesulfonyl)-7-phenoxyimidazo[1,2-a]pyridin-2-yl]-3,3-dimethyl-6-(trifluoromethoxy)-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazin-1-one
null
null
null
InChI=1S/C22H17NO4/c1-13-7-9-15(10-8-13)23-16-11-26-21(24)19(16)18(14-5-3-2-4-6-14)20-17(23)12-27-22(20)25/h2-10,18H,11-12H2,1H3
BFUFTKYCBVCGAL-UHFFFAOYSA-N
CC1=CC=C(C=C1)N1C2=C(C(C3=C1COC3=O)C1=CC=CC=C1)C(=O)OC2
C22H17NO4
null
null
2-(4-methylphenyl)-8-phenyl-5,11-dioxa-2-azatricyclo[7.3.0.0³,⁷]dodeca-1(9),3(7)-diene-6,10-dione
null
null
null
InChI=1S/C44H68N14O14/c1-4-22(2)35(43(71)72)57-40(68)27(18-24-10-6-5-7-11-24)54-36(64)23(3)52-33(61)21-51-38(66)26(12-8-16-50-44(48)49)53-41(69)30-13-9-17-58(30)42(70)29(20-32(47)60)56-39(67)28(19-31(46)59)55-37(65)25(45)14-15-34(62)63/h5-7,10-11,22-23,25-30,35H,4,8-9,12-21,45H2,1-3H3,(H2,46,59)(H2,47,60)(H,51,66)(H,52...
BFUIFFNRHLXBCU-OLCQWZTCSA-N
CC[C@H](C)[C@H](NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](C)NC(=O)CNC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](N)CCC(O)=O)C(O)=O
C44H68N14O14
null
null
(2S,3S)-2-[(2S)-2-[(2S)-2-{2-[(2S)-2-{[(2S)-1-[(2S)-2-[(2S)-2-[(2S)-2-amino-4-carboxybutanamido]-3-carbamoylpropanamido]-3-carbamoylpropanoyl]pyrrolidin-2-yl]formamido}-5-carbamimidamidopentanamido]acetamido}propanamido]-3-phenylpropanamido]-3-methylpentanoic acid
null
null
null