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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/C19H27N.ClH/c1-14(7-15-5-3-2-4-6-15)20-19-11-16-8-17(12-19)10-18(9-16)13-19;/h2-6,14,16-18,20H,7-13H2,1H3;1H
BFBBWRNUEBDEKS-UHFFFAOYSA-N
Cl.CC(CC1=CC=CC=C1)NC12CC3CC(CC(C3)C1)C2
C19H28ClN
null
null
N-(1-phenylpropan-2-yl)adamantan-1-amine hydrochloride
null
null
null
InChI=1S/C19H24N2O2/c1-12-14(8-6-10-16(12)20)15-9-7-11-17(13(15)2)21-18(22)23-19(3,4)5/h6-11H,20H2,1-5H3,(H,21,22)
BFBMYWSFGYUGDS-UHFFFAOYSA-N
CC1=C(C=CC=C1N)C2=C(C(=CC=C2)NC(=O)OC(C)(C)C)C
C19H24N2O2
CC1=C(C=CC=C1N)C2=C(C(=CC=C2)NC(=O)OC(C)(C)C)C
tert-butyl N-[3-(3-amino-2-methylphenyl)-2-methylphenyl]carbamate
tert-butyl N-{3'-amino-2,2'-dimethyl-[1,1'-biphenyl]-3-yl}carbamate
null
null
null
InChI=1S/C16H15FN6O2/c1-25-13-4-2-3-12(17)11(13)9-23-8-10(7-21-23)22-16(24)14-15(18)20-6-5-19-14/h2-8H,9H2,1H3,(H2,18,20)(H,22,24)
BFBQYPDESOLAQU-UHFFFAOYSA-N
COC1=C(C(=CC=C1)F)CN2C=C(C=N2)NC(=O)C3=NC=CN=C3N
C16H15FN6O2
COC1=C(C(=CC=C1)F)CN2C=C(C=N2)NC(=O)C3=NC=CN=C3N
3-amino-N-[1-[(2-fluoro-6-methoxyphenyl)methyl]pyrazol-4-yl]pyrazine-2-carboxamide
3-amino-N-{1-[(2-fluoro-6-methoxyphenyl)methyl]-1H-pyrazol-4-yl}pyrazine-2-carboxamide
null
null
null
InChI=1S/C15H18N2O4S/c1-10(2)16-9-5-7-12(15(16)19)17-14(18)11-6-3-4-8-13(11)22(17,20)21/h3-4,6,8,10,12H,5,7,9H2,1-2H3
BFBRBUQGZDPNPP-UHFFFAOYSA-N
CC(C)N1CCCC(N2C(=O)C3=CC=CC=C3[S]2(=O)=O)C1=O
C15H18N2O4S
null
null
2-[2-oxo-1-(propan-2-yl)piperidin-3-yl]-2,3-dihydro-1λ⁶,2-benzothiazole-1,1,3-trione
null
null
null
InChI=1S/C16H32/c1-5-8-11-15(4)12-10-14-16(7-3)13-9-6-2/h16H,4-14H2,1-3H3
BFBROMVEVIUHQV-UHFFFAOYSA-N
null
C16H32
null
5-ethyl-9-methylidenetridecane
5-ethyl-9-methylidenetridecane
null
null
null
InChI=1S/C15H13BrIN5O/c1-2-3-12-9-22(21-20-12)13-5-4-11(17)6-14(13)23-15-18-7-10(16)8-19-15/h4-9H,2-3H2,1H3
BFBRWRQYWRZHSU-UHFFFAOYSA-N
CCCC1=CN(N=N1)C1=C(OC2=NC=C(Br)C=N2)C=C(I)C=C1
C15H13BrIN5O
null
null
5-bromo-2-[5-iodo-2-(4-propyl-1H-1,2,3-triazol-1-yl)phenoxy]pyrimidine
null
null
null
InChI=1S/3C13H13P.C8H5.Cl.Ir.H/c3*1-14(12-8-4-2-5-9-12)13-10-6-3-7-11-13;1-2-8-6-4-3-5-7-8;;;/h3*2-11H,1H3;3-7H;;;/q;;;2*-1;+2;
BFBXSZGLHVIOPI-UHFFFAOYSA-N
[H-][Ir+3]([Cl-])([C-]#CC1=CC=CC=C1)([P](C)(C1=CC=CC=C1)C1=CC=CC=C1)([P](C)(C1=CC=CC=C1)C1=CC=CC=C1)[P](C)(C1=CC=CC=C1)C1=CC=CC=C1
C47H45ClIrP3
null
null
null
null
null
null
InChI=1S/C25H23F5N6O2S/c1-13-8-21(17(25(28,29)30)9-20(13)35-14(2)11-31-22(35)39-4)38-12-16-15(18-10-24(18,26)27)6-5-7-19(16)36-23(37)34(3)32-33-36/h5-9,11,18H,10,12H2,1-4H3
BFCFQLMYNYNVRH-UHFFFAOYSA-N
CSC1=NC=C(C)N1C1=CC(=C(OCC2=C(C=CC=C2N2N=NN(C)C2=O)C2CC2(F)F)C=C1C)C(F)(F)F
C25H23F5N6O2S
null
null
1-[3-(2,2-difluorocyclopropyl)-2-({5-methyl-4-[5-methyl-2-(methylsulfanyl)-1H-imidazol-1-yl]-2-(trifluoromethyl)phenoxy}methyl)phenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C31H40N6O2/c1-2-3-4-5-6-10-19-37-24-28(33-34-37)17-18-30(38)26-13-15-27(16-14-26)32-31(39)25-35-20-22-36(23-21-35)29-11-8-7-9-12-29/h7-9,11-18,24H,2-6,10,19-23,25H2,1H3,(H,32,39)/b18-17+
BFCIFSUDLVDNGB-ISLYRVAYSA-N
CCCCCCCCN1C=C(N=N1)/C=C/C(=O)C2=CC=C(C=C2)NC(=O)CN3CCN(CC3)C4=CC=CC=C4
C31H40N6O2
CCCCCCCCn1cc(/C=C/C(=O)c2ccc(NC(=O)CN3CCN(c4ccccc4)CC3)cc2)nn1
N-[4-[(E)-3-(1-octyltriazol-4-yl)prop-2-enoyl]phenyl]-2-(4-phenylpiperazin-1-yl)acetamide
N-{4-[(2E)-3-(1-octyl-1H-1,2,3-triazol-4-yl)prop-2-enoyl]phenyl}-2-(4-phenylpiperazin-1-yl)acetamide
null
null
null
InChI=1S/C19H13BrClF2N3O3/c1-27-11-5-10(6-12(7-11)28-2)16-18(20)25-19(21)26(16)17-14(22)8-13(9-15(17)23)29-4-3-24/h5-9H,4H2,1-2H3
BFCIGGXLCCAXLI-UHFFFAOYSA-N
COC1=CC(=CC(OC)=C1)C1=C(Br)N=C(Cl)N1C1=C(F)C=C(OCC#N)C=C1F
C19H13BrClF2N3O3
null
null
2-{4-[4-bromo-2-chloro-5-(3,5-dimethoxyphenyl)-1H-imidazol-1-yl]-3,5-difluorophenoxy}acetonitrile
null
null
null
InChI=1S/C61H63BN2/c1-57(2,3)40-32-41(58(4,5)6)35-44(34-40)63-50-26-17-24-48-54(50)62-55-49(61(48)46-22-15-13-20-38(46)30-31-39-21-14-16-23-47(39)61)25-18-27-51(55)64(53-29-19-28-52(63)56(53)62)45-36-42(59(7,8)9)33-43(37-45)60(10,11)12/h13-29,32-37H,30-31H2,1-12H3
BFCIHLVOWFNTPE-UHFFFAOYSA-N
CC(C)(C)C1=CC(=CC(=C1)N1C2=CC=CC3=C2B2C4=C1C=CC=C4C1(C4=CC=CC=C4CCC4=CC=CC=C14)C1=CC=CC(N3C3=CC(=CC(=C3)C(C)(C)C)C(C)(C)C)=C21)C(C)(C)C
C61H63BN2
CC(C)(C)C1=CC(=CC(=C1)N1C2=CC=CC3=C2B2C4=C1C=CC=C4C1(C4=CC=CC=C4CCC4=CC=CC=C14)C1=CC=CC(N3C3=CC(=CC(=C3)C(C)(C)C)C(C)(C)C)=C21)C(C)(C)C
null
14,22-bis(3,5-di-tert-butylphenyl)-14,22-diaza-1-boraspiro[hexacyclo[11.7.1.1³,¹⁹.0²,⁷.0⁹,²¹.0¹⁵,²⁰]docosane-8,2'-tricyclo[9.4.0.0³,⁸]pentadecane]-1'(15'),2,3',4,5',6,7',9,11,11',13(21),13',15,17,19-pentadecaene
null
null
null
InChI=1S/C59H93N15O15/c1-32(2)28-41(52(81)71-48(34(4)76)55(84)67-40(17-8-10-24-61)57(86)74-27-13-20-46(74)59(88)89)68-51(80)42(29-35-30-64-37-15-6-5-14-36(35)37)69-54(83)45-19-12-26-73(45)58(87)43(31-75)70-49(78)38(16-7-9-23-60)65-50(79)39(21-22-47(63)77)66-53(82)44-18-11-25-72(44)56(85)33(3)62/h5-6,14-15,30,32-34,38-4...
BFCJCGGTVNUMHZ-ZIVLWJKGSA-N
[H]N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC1=CNC2=C1C=CC=C2)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(O)=O
C59H93N15O15
null
null
(2S)-1-[(2S)-6-amino-2-[(2S,3R)-2-[(2S)-2-[(2S)-2-{[(2S)-1-[(2S)-2-[(2S)-6-amino-2-[(2S)-2-{[(2S)-1-[(2S)-2-aminopropanoyl]pyrrolidin-2-yl]formamido}-4-carbamoylbutanamido]hexanamido]-3-hydroxypropanoyl]pyrrolidin-2-yl]formamido}-3-(1H-indol-3-yl)propanamido]-4-methylpentanamido]-3-hydroxybutanamido]hexanoyl]pyrrolidin...
null
null
null
InChI=1S/C13H13F3N4O/c1-8(9-5-3-2-4-6-9)18-10-7-11(20-12(17)19-10)21-13(14,15)16/h2-8H,1H3,(H3,17,18,19,20)/t8-/m0/s1
BFCKMAGHRAQPJO-QMMMGPOBSA-N
C[C@H](NC1=NC(N)=NC(OC(F)(F)F)=C1)C1=CC=CC=C1
C13H13F3N4O
null
null
N4-[(1S)-1-phenylethyl]-6-(trifluoromethoxy)pyrimidine-2,4-diamine
null
null
null
InChI=1S/C25H28N6OS3/c1-15-11-16(2)31(28-15)13-22(33)30-9-7-17(8-10-30)24-26-20(14-35-24)29(3)25(34)19-6-4-5-18-12-21(32)27-23(18)19/h4-6,11,14,17H,7-10,12-13H2,1-3H3,(H,27,32)
BFCOECDOFOUCGA-UHFFFAOYSA-N
CN(C(=S)C1=C2NC(=O)CC2=CC=C1)C1=CSC(=N1)C1CCN(CC1)C(=S)CN1N=C(C)C=C1C
C25H28N6OS3
null
null
N-(2-{1-[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethanethioyl]piperidin-4-yl}-1,3-thiazol-4-yl)-N-methyl-2-oxo-2,3-dihydro-1H-indole-7-carbothioamide
null
null
null
InChI=1S/C23H23FN4O/c1-16-22(15-26-29-16)23(27-28(2)3)13-20(18-9-11-19(24)12-10-18)21(14-25)17-7-5-4-6-8-17/h4-12,15,20-21H,13H2,1-3H3
BFCOGOLUXDOBON-UHFFFAOYSA-N
CN(C)N=C(CC(C(C#N)C1=CC=CC=C1)C1=CC=C(F)C=C1)C1=C(C)ON=C1
C23H23FN4O
CN(C)N=C(CC(C(C#N)C1=CC=CC=C1)C1=CC=C(F)C=C1)C1=C(C)ON=C1
null
5-(2,2-dimethylhydrazin-1-ylidene)-3-(4-fluorophenyl)-5-(5-methyl-1,2-oxazol-4-yl)-2-phenylpentanenitrile
null
null
null
InChI=1S/C25H30N6O8/c32-10-12-39-11-9-26-23-29-24(27-19(21(35)36)13-15-1-5-17(33)6-2-15)31-25(30-23)28-20(22(37)38)14-16-3-7-18(34)8-4-16/h1-8,19-20,32-34H,9-14H2,(H,35,36)(H,37,38)(H3,26,27,28,29,30,31)/t19-,20-/m0/s1
BFCQRUUEXHXQDC-PMACEKPBSA-N
C1=CC(=CC=C1C[C@@H](C(=O)O)NC2=NC(=NC(=N2)NCCOCCO)N[C@@H](CC3=CC=C(C=C3)O)C(=O)O)O
C25H30N6O8
C1=CC(=CC=C1CC(C(=O)O)NC2=NC(=NC(=N2)NCCOCCO)NC(CC3=CC=C(C=C3)O)C(=O)O)O
(2S)-2-[[4-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-6-[2-(2-hydroxyethoxy)ethylamino]-1,3,5-triazin-2-yl]amino]-3-(4-hydroxyphenyl)propanoic acid
(2S)-2-[(4-{[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino}-6-{[2-(2-hydroxyethoxy)ethyl]amino}-1,3,5-triazin-2-yl)amino]-3-(4-hydroxyphenyl)propanoic acid
{"alternativeParents":["CHEMONTID:0004321","CHEMONTID:0002551","CHEMONTID:0000188","CHEMONTID:0004146","CHEMONTID:0004646","CHEMONTID:0003080","CHEMONTID:0004105","CHEMONTID:0000346","CHEMONTID:0004144","CHEMONTID:0004139","CHEMONTID:0001205","CHEMONTID:0001167","CHEMONTID:0001831","CHEMONTID:0000286","CHEMONTID:000394...
null
null
InChI=1S/C35H61N9O10S2/c1-18(2)16-25(41-27(45)17-37-28(46)19(3)36)32(50)39-20(4)29(47)38-21(5)30(48)43-24(12-15-56-8)34(52)44-13-9-10-26(44)33(51)42-23(11-14-55-7)31(49)40-22(6)35(53)54/h18-26H,9-17,36H2,1-8H3,(H,37,46)(H,38,47)(H,39,50)(H,40,49)(H,41,45)(H,42,51)(H,43,48)(H,53,54)/t19-,20-,21-,22-,23-,24-,25-,26-/m0/s...
BFCSYHISKUVAPM-CAQMSIDYSA-N
CSCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCSC)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](C)N)C(=O)N[C@@H](C)C(O)=O
C35H61N9O10S2
null
null
(2S)-2-[(2S)-2-{[(2S)-1-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-{2-[(2S)-2-aminopropanamido]acetamido}-4-methylpentanamido]propanamido]propanamido]-4-(methylsulfanyl)butanoyl]pyrrolidin-2-yl]formamido}-4-(methylsulfanyl)butanamido]propanoic acid
null
null
null
InChI=1S/C18H20N2O6/c1-24-17(23)18(6-7-18)20-16(22)13-10(5-8-19-15(13)21)11-3-2-4-12-14(11)26-9-25-12/h2-4,10,13H,5-9H2,1H3,(H,19,21)(H,20,22)
BFCYFCHQKFRWNB-UHFFFAOYSA-N
COC(=O)C1(CC1)NC(=O)C1C(CCNC1=O)C1=C2OCOC2=CC=C1
C18H20N2O6
null
null
methyl 1-[4-(2H-1,3-benzodioxol-4-yl)-2-oxopiperidine-3-amido]cyclopropane-1-carboxylate
null
null
null
InChI=1S/C30H30N2O8S/c1-28(2,3)40-27(35)32-15-18(17-10-6-9-13-22(17)32)23-20-14-29(25(33)38-4,26(34)39-5)16-30(20)19-11-7-8-12-21(19)31-24(30)41(23,36)37/h6-13,15,24,31H,14,16H2,1-5H3/t24-,30+/m1/s1
BFCYMBHTGUQFKV-NYPKBIPJSA-N
[H][C@]12NC3=CC=CC=C3[C@]11CC(CC1=C(C1=CN(C(=O)OC(C)(C)C)C3=CC=CC=C13)[S]2(=O)=O)(C(=O)OC)C(=O)OC
C30H30N2O8S
null
null
14,14-dimethyl (1S,9R)-11-{1-[(tert-butoxy)carbonyl]-1H-indol-3-yl}-10,10-dioxo-10λ⁶-thia-8-azatetracyclo[7.6.0.0¹,¹².0²,⁷]pentadeca-2,4,6,11-tetraene-14,14-dicarboxylate
null
null
null
InChI=1S/C12H9F4IO2/c13-6-8(18)4-11(19)9-3-7(1-2-10(9)17)5-12(14,15)16/h1-3H,4-6H2
BFDBKVUEUHTVTL-UHFFFAOYSA-N
FCC(=O)CC(=O)C1=CC(CC(F)(F)F)=CC=C1I
C12H9F4IO2
null
null
4-fluoro-1-[2-iodo-5-(2,2,2-trifluoroethyl)phenyl]butane-1,3-dione
null
null
null
InChI=1S/C27H34O9/c1-8-9-19(28)36-26-16-12-17(30-4)22(31-5)25(33-7)21(16)20-15(10-14(2)27(26,3)29)11-18-23(24(20)32-6)35-13-34-18/h11-12,14,26,29H,8-10,13H2,1-7H3
BFDCRCIXIZESIN-UHFFFAOYSA-N
CCCC(=O)OC1C2=CC(OC)=C(OC)C(OC)=C2C2=C(OC)C3=C(OCO3)C=C2CC(C)C1(C)O
C27H34O9
null
null
9-hydroxy-3,4,5,19-tetramethoxy-9,10-dimethyl-15,17-dioxatetracyclo[10.7.0.0²,⁷.0¹⁴,¹⁸]nonadeca-1(19),2,4,6,12,14(18)-hexaen-8-yl butanoate
null
null
null
InChI=1S/C27H25Cl2N3O2/c1-27(2)25-23(26(33)32(27)15-16-8-5-4-6-9-16)24(17-10-7-11-18(12-17)34-3)30-21-13-19(28)20(29)14-22(21)31-25/h4-14,24,30-31H,15H2,1-3H3
BFDDRDRSVBJQRF-UHFFFAOYSA-N
COC1=CC=CC(=C1)C1NC2=CC(Cl)=C(Cl)C=C2NC2=C1C(=O)N(CC1=CC=CC=C1)C2(C)C
C27H25Cl2N3O2
null
null
5-benzyl-12,13-dichloro-8-(3-methoxyphenyl)-4,4-dimethyl-2,5,9-triazatricyclo[8.4.0.0³,⁷]tetradeca-1(14),3(7),10,12-tetraen-6-one
null
null
null
InChI=1S/C18H15BrN6O3S/c19-12-3-6-25(9-12)15-2-1-14(29(21,26)27)17(24-15)13-7-23-16(8-22-13)28-11-18(10-20)4-5-18/h1-3,6-9H,4-5,11H2,(H2,21,26,27)
BFDFNUKHDYCWLA-UHFFFAOYSA-N
N[S](=O)(=O)C1=C(N=C(C=C1)N1C=CC(Br)=C1)C1=NC=C(OCC2(CC2)C#N)N=C1
C18H15BrN6O3S
null
null
6-(3-bromo-1H-pyrrol-1-yl)-2-{5-[(1-cyanocyclopropyl)methoxy]pyrazin-2-yl}pyridine-3-sulfonamide
null
null
null
InChI=1S/C12H10BrNO4/c1-17-6-3-4-8-7(5-6)11(15)9(13)10(14-8)12(16)18-2/h3-5H,1-2H3,(H,14,15)
BFDKNOZMOATRCB-UHFFFAOYSA-N
COC1=CC2=C(C=C1)NC(=C(C2=O)Br)C(=O)OC
C12H10BrNO4
COC1=CC2=C(C=C1)NC(=C(C2=O)Br)C(=O)OC
methyl 3-bromo-6-methoxy-4-oxo-1H-quinoline-2-carboxylate
methyl 3-bromo-6-methoxy-4-oxo-1,4-dihydroquinoline-2-carboxylate
null
null
null
InChI=1S/C21H26N4O3.2ClH/c1-21(2,3)23-11-15(26)13-28-16-7-5-14(6-8-16)19-24-18-9-10-22-12-17(18)20(27)25(19)4;;/h5-10,12,15,23,26H,11,13H2,1-4H3;2*1H
BFDLQXXINTVITH-UHFFFAOYSA-N
CN1C(=O)C2=CN=CC=C2N=C1C1=CC=C(OCC(O)CNC(C)(C)C)C=C1.Cl.Cl
C21H28Cl2N4O3
CC(C)(C)NCC(COC1=CC=C(C=C1)C2=NC3=C(C=NC=C3)C(=O)N2C)O.Cl.Cl
2-[4-[3-(tert-butylamino)-2-hydroxypropoxy]phenyl]-3-methylpyrido[4,3-d]pyrimidin-4-one;dihydrochloride
2-{4-[3-(tert-butylamino)-2-hydroxypropoxy]phenyl}-3-methyl-3H,4H-pyrido[4,3-d]pyrimidin-4-one dihydrochloride
{"alternativeparents":["CHEMONTID:0004742","CHEMONTID:0002341","CHEMONTID:0000291","CHEMONTID:0000128","CHEMONTID:0000089","CHEMONTID:0004144","CHEMONTID:0001661","CHEMONTID:0000160","CHEMONTID:0001897","CHEMONTID:0002228","CHEMONTID:0004139","CHEMONTID:0003940","CHEMONTID:0003921","CHEMONTID:0004150"],"class":"CHEMONT...
{"ca":1,"us":1}
null
InChI=1S/C16H15ClF2N2O4S/c1-2-26(22,23)13-5-11(17)8-21-15(13)25-14-6-12(3-4-20-14)24-9-10-7-16(10,18)19/h3-6,8,10H,2,7,9H2,1H3
BFDMCPXUBZOMMI-UHFFFAOYSA-N
CC[S](=O)(=O)C1=C(OC2=CC(OCC3CC3(F)F)=CC=N2)N=CC(Cl)=C1
C16H15ClF2N2O4S
null
null
5-chloro-2-({4-[(2,2-difluorocyclopropyl)methoxy]pyridin-2-yl}oxy)-3-(ethanesulfonyl)pyridine
null
null
null
InChI=1S/C21H15FN2/c22-16-11-9-14(10-12-16)20-17-4-1-2-6-19(17)24-21(15-7-8-15)18(20)5-3-13-23/h1-6,9-12,15H,7-8H2/b5-3-
BFDPBLWCXIOOLM-HYXAFXHYSA-N
C1CC1C2=NC3=CC=CC=C3C(=C2/C=C\C#N)C4=CC=C(C=C4)F
C21H15FN2
C1CC1C2=NC3=CC=CC=C3C(=C2C=CC#N)C4=CC=C(C=C4)F
(Z)-3-[2-cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]prop-2-enenitrile
(2Z)-3-[2-cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]prop-2-enenitrile
null
null
null
InChI=1S/C18H29BrN2O2/c1-4-7-13-18(23,14-8-5-2)17(22)20-21(6-3)16-11-9-15(19)10-12-16/h9-12,23H,4-8,13-14H2,1-3H3,(H,20,22)
BFDSYKGFMWXQFO-UHFFFAOYSA-N
CCCCC(O)(CCCC)C(=O)NN(CC)C1=CC=C(Br)C=C1
C18H29BrN2O2
CCCCC(O)(CCCC)C(=O)NN(CC)C1=CC=C(Br)C=C1
null
N'-(4-bromophenyl)-2-butyl-N'-ethyl-2-hydroxyhexanehydrazide
null
null
null
InChI=1S/C22H21ClF2N2O3Si/c1-31(2,3)18-10-14(23)8-7-13(18)9-17-22(28)27(12-30-17)19-11-29-21(26-19)20-15(24)5-4-6-16(20)25/h4-10,19H,11-12H2,1-3H3
BFDYXSFKSKABAG-UHFFFAOYSA-N
C[Si](C)(C)C1=C(C=C2OCN(C3COC(=N3)C3=C(F)C=CC=C3F)C2=O)C=CC(Cl)=C1
C22H21ClF2N2O3Si
null
null
5-{[4-chloro-2-(trimethylsilyl)phenyl]methylidene}-3-[2-(2,6-difluorophenyl)-4,5-dihydro-1,3-oxazol-4-yl]-1,3-oxazolidin-4-one
null
null
null
InChI=1S/C26H34F3N3OSSi/c1-17(2)35(18(3)4,19(5)6)31-34(33)23-14-12-22(13-15-23)32-24(16-25(30-32)26(27,28)29)21-10-8-20(7)9-11-21/h8-19,31H,1-7H3
BFDZQVXSPSXIMW-UHFFFAOYSA-N
CC(C)[Si](N[S](=O)C1=CC=C(C=C1)N1N=C(C=C1C1=CC=C(C)C=C1)C(F)(F)F)(C(C)C)C(C)C
C26H34F3N3OSSi
null
null
4-[5-(4-methylphenyl)-3-(trifluoromethyl)-1H-pyrazol-1-yl]-N-[tris(propan-2-yl)silyl]benzene-1-sulfinamide
null
null
null
InChI=1S/C20H26N4O9/c1-2-31-18(25)17(33-20(26)32-12-15-6-4-3-5-7-15)23-14-30-13-22(19(23)21-24(27)28)10-16-8-9-29-11-16/h3-7,16-17H,2,8-14H2,1H3
BFEBSWUGKNVFKY-UHFFFAOYSA-N
CCOC(=O)C(OC(=O)OCC1=CC=CC=C1)N1COCN(CC2CCOC2)C1=N[N](=O)=O
C20H26N4O9
null
null
ethyl 2-{[(benzyloxy)carbonyl]oxy}-2-[4-(nitroimino)-5-[(oxolan-3-yl)methyl]-1,3,5-oxadiazinan-3-yl]acetate
null
null
null
InChI=1S/2C4H11N.5Cl.Sm/c2*1-3-5-4-2;;;;;;/h2*5H,3-4H2,1-2H3;;;;;;/q;;5*-1;+3/p+2
BFEDQCCFYNSDHA-UHFFFAOYSA-P
[Cl-][Sm+3]([Cl-])([Cl-])([Cl-])[Cl-].CCNCC.CCNCC.[H+].[H+]
C8H24Cl5N2Sm
null
null
null
null
null
null
InChI=1S/C15H19F7OS/c1-2-12-6-5-11(10-23-12)4-3-8-24-9-7-13(16,17)14(18,19)15(20,21)22/h1,11-12H,3-10H2
BFEFDYCEBYTBIR-UHFFFAOYSA-N
FC(F)(F)C(F)(F)C(F)(F)CCSCCCC1CCC(OC1)C#C
C15H19F7OS
null
null
2-ethynyl-5-{3-[(3,3,4,4,5,5,5-heptafluoropentyl)sulfanyl]propyl}oxane
null
null
null
InChI=1S/C20H17FN2O3S/c1-26-20(24)15-5-3-4-14(10-15)19(21)18-16(13-6-8-22-9-7-13)11-23-12-17(18)27(2)25/h3-12,19H,1-2H3
BFEHYURNESLWNM-UHFFFAOYSA-N
COC(=O)C1=CC=CC(=C1)C(F)C1=C(C=NC=C1C1=CC=NC=C1)[S](C)=O
C20H17FN2O3S
null
null
methyl 3-[fluoro({5-methanesulfinyl-[3,4'-bipyridin]-4-yl})methyl]benzoate
null
null
null
InChI=1S/C15H11N3O3/c19-15(11-4-2-1-3-5-11)10-17-14-7-6-13(18(20)21)8-12(14)9-16-17/h1-9H,10H2
BFELZYHXCQTGPH-UHFFFAOYSA-N
O=C(CN1N=CC2=CC(=CC=C12)[N](=O)=O)C1=CC=CC=C1
C15H11N3O3
null
null
2-(5-nitro-1H-indazol-1-yl)-1-phenylethan-1-one
null
null
null
InChI=1S/C14H9BrF2N6O3/c1-22-6-9(13(16)17)11(21-22)12-10(2-7(15)3-18-12)26-14-19-4-8(5-20-14)23(24)25/h2-6,13H,1H3
BFEOOTRCSBQTHY-UHFFFAOYSA-N
CN1C=C(C(F)F)C(=N1)C1=C(OC2=NC=C(C=N2)[N](=O)=O)C=C(Br)C=N1
C14H9BrF2N6O3
null
null
2-({5-bromo-2-[4-(difluoromethyl)-1-methyl-1H-pyrazol-3-yl]pyridin-3-yl}oxy)-5-nitropyrimidine
null
null
null
InChI=1S/C13H13N5OS/c14-17-11(7-18-9-15-8-16-18)12-2-1-10(20-12)3-4-13(19)5-6-13/h1-2,8-9,19H,5-7,14H2
BFEOPFZARLWLJA-UHFFFAOYSA-N
NN=C(CN1C=NC=N1)C1=CC=C(S1)C#CC1(O)CC1
C13H13N5OS
null
null
1-(2-{5-[2-(1H-1,2,4-triazol-1-yl)ethanehydrazonoyl]thiophen-2-yl}ethynyl)cyclopropan-1-ol
null
null
null
InChI=1S/C14H14ClFO4/c1-9-4-5-10(11(15)7-16)6-12(9)20-13(8-18-2)14(17)19-3/h4-8H,1-3H3/b11-7-,13-8+
BFEOWUSVXUNVKP-JKNYEHFOSA-N
CO\C=C(\OC1=CC(=CC=C1C)C(\Cl)=C\F)C(=O)OC
C14H14ClFO4
null
null
methyl (2E)-2-{5-[(Z)-1-chloro-2-fluoroethenyl]-2-methylphenoxy}-3-methoxyprop-2-enoate
null
null
null
InChI=1S/C18H27N9O2/c1-27(2)17-25-14(24-16(21)26-17)13(9-6-10-22-15(19)20)23-18(28)29-11-12-7-4-3-5-8-12/h3-5,7-8,13H,6,9-11H2,1-2H3,(H,23,28)(H4,19,20,22)(H2,21,24,25,26)
BFERTDGJVNKSCR-UHFFFAOYSA-N
CN(C)C1=NC(=NC(N)=N1)C(CCCNC(N)=N)NC(=O)OCC1=CC=CC=C1
C18H27N9O2
CN(C)C1=NC(=NC(N)=N1)C(CCCNC(N)=N)NC(=O)OCC1=CC=CC=C1
null
benzyl N-{1-[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]-4-carbamimidamidobutyl}carbamate
null
null
null
InChI=1S/C105H182N34O21/c1-9-61(7)84(100(157)132-72(37-20-25-49-110)90(147)128-73(38-26-50-120-103(114)115)91(148)125-69(34-17-22-46-107)88(145)127-74(39-27-51-121-104(116)117)92(149)131-76(41-43-82(112)141)95(152)133-77(102(159)160)42-44-83(113)142)139-98(155)80(56-64-57-123-67-32-15-14-31-65(64)67)136-99(156)81(58-14...
BFESQOXUVSJXGK-YPPILRNPSA-N
CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)CC1=CC=CC=C1)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC1=CNC2=CC=CC=C12)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(N)=N)C(...
C105H182N34O21
null
null
(2S)-2-[(2S)-2-[(2S)-2-[(2S)-6-amino-2-[(2S)-2-[(2S)-6-amino-2-[(2S,3S)-2-[(2S)-2-[(2S)-2-[(2S,3S)-2-[(2S)-2-[(2S)-6-amino-2-[(2S)-6-amino-2-[(2S)-2-[(2S)-2-[(2S)-6-amino-2-[(2S)-2-amino-3-phenylpropanamido]hexanamido]-5-carbamimidamidopentanamido]-4-methylpentanamido]hexanamido]hexanamido]-4-methylpentanamido]-3-methy...
null
null
null
InChI=1S/C33H49N7O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-36-33(41)37-23-25-42-26-24-40-28(4-2)39-30-31(40)29-27(38-32(30)34)20-19-22-35-29/h5-6,8-9,11-12,19-20,22H,3-4,7,10,13-18,21,23-26H2,1-2H3,(H2,34,38)(H2,36,37,41)
BFEXHVUYTWEVPY-UHFFFAOYSA-N
CCC=CCC=CCC=CCCCCCCCNC(=O)NCCOCCN1C(CC)=NC2=C1C1=NC=CC=C1N=C2N
C33H49N7O2
null
null
1-[2-(2-{4-amino-2-ethyl-1H-imidazo[4,5-c]1,5-naphthyridin-1-yl}ethoxy)ethyl]-3-(heptadeca-8,11,14-trien-1-yl)urea
null
null
null
InChI=1S/C16H20O4/c1-11-6-5-7-13(10-11)12(2)8-9-14(15(17)19-3)16(18)20-4/h5-8,10,14H,9H2,1-4H3/b12-8+
BFEXJOZWLXDZSF-XYOKQWHBSA-N
COC(=O)C(C\C=C(/C)C1=CC(C)=CC=C1)C(=O)OC
C16H20O4
COC(=O)C(CC=C(C)C1=CC(C)=CC=C1)C(=O)OC
null
1,3-dimethyl 2-[(2E)-3-(3-methylphenyl)but-2-en-1-yl]propanedioate
null
null
null
InChI=1S/C18H16BrFN8O2/c1-10-11(2)27(23-22-10)15-7-8-16(21-17(15)20)30-9-12-13(19)5-4-6-14(12)28-18(29)26(3)24-25-28/h4-8H,9H2,1-3H3
BFFAIABDAKLRFS-UHFFFAOYSA-N
CN1N=NN(C1=O)C1=C(COC2=CC=C(N3N=NC(C)=C3C)C(F)=N2)C(Br)=CC=C1
C18H16BrFN8O2
null
null
1-[3-bromo-2-({[5-(4,5-dimethyl-1H-1,2,3-triazol-1-yl)-6-fluoropyridin-2-yl]oxy}methyl)phenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C27H30F4N6O3S/c1-18(19-6-7-20(22(28)15-19)17-34-41(2,39)40)26(38)33-16-21-8-9-23(27(29,30)31)35-25(21)37-13-11-36(12-14-37)24-5-3-4-10-32-24/h3-10,15,18,34H,11-14,16-17H2,1-2H3,(H,33,38)
BFFAVOOILUTTJG-UHFFFAOYSA-N
CC(C(=O)NCC1=C(N=C(C=C1)C(F)(F)F)N1CCN(CC1)C1=CC=CC=N1)C1=CC(F)=C(CN[S](C)(=O)=O)C=C1
C27H30F4N6O3S
CC(C(=O)NCC1=C(N=C(C=C1)C(F)(F)F)N1CCN(CC1)C1=CC=CC=N1)C1=CC(F)=C(CNS(C)(=O)=O)C=C1
2-[3-fluoro-4-(methanesulfonamidomethyl)phenyl]-N-[[2-(4-pyridin-2-ylpiperazin-1-yl)-6-(trifluoromethyl)pyridin-3-yl]methyl]propanamide
2-[3-fluoro-4-(methanesulfonamidomethyl)phenyl]-N-({2-[4-(pyridin-2-yl)piperazin-1-yl]-6-(trifluoromethyl)pyridin-3-yl}methyl)propanamide
{"alternativeParents":["CHEMONTID:0003359","CHEMONTID:0002363","CHEMONTID:0001563","CHEMONTID:0000051","CHEMONTID:0003901","CHEMONTID:0000283","CHEMONTID:0001100","CHEMONTID:0001585","CHEMONTID:0004439","CHEMONTID:0003886","CHEMONTID:0001031","CHEMONTID:0003137","CHEMONTID:0004144","CHEMONTID:0001663","CHEMONTID:000413...
{"cn":1,"ep":1,"jp":1,"us":2}
null
InChI=1S/C31H24N8O3/c32-30(41)24-15-20-5-1-2-6-21(20)16-26(24)39-29-23(25(35-39)18-36-14-11-33-19-36)10-13-37(31(29)42)22-8-9-27(34-17-22)38-12-4-3-7-28(38)40/h1-9,11-12,14-17,19H,10,13,18H2,(H2,32,41)
BFFFQFWTPFGATA-UHFFFAOYSA-N
NC(=O)C1=CC2=C(C=CC=C2)C=C1N1N=C(CN2C=CN=C2)C2=C1C(=O)N(CC2)C1=CN=C(C=C1)N1C=CC=CC1=O
C31H24N8O3
NC(=O)C1=CC2=C(C=CC=C2)C=C1N1N=C(CN2C=CN=C2)C2=C1C(=O)N(CC2)C1=CN=C(C=C1)N1C=CC=CC1=O
null
3-{3-[(1H-imidazol-1-yl)methyl]-7-oxo-6-{2-oxo-2H-[1,2'-bipyridin]-5'-yl}-1H,4H,5H,6H,7H-pyrazolo[3,4-c]pyridin-1-yl}naphthalene-2-carboxamide
null
null
null
InChI=1S/C15H30N2OSi/c1-16-7-9-17(10-8-16)6-5-14-11-18-12-15(14)13-19(2,3)4/h13-14H,5-12H2,1-4H3/b15-13+
BFFJDBXMEHLABM-FYWRMAATSA-N
CN1CCN(CC1)CCC\2COC/C2=C\[Si](C)(C)C
C15H30N2OSi
CN1CCN(CC1)CCC2COCC2=C[Si](C)(C)C
trimethyl-[(Z)-[4-[2-(4-methylpiperazin-1-yl)ethyl]oxolan-3-ylidene]methyl]silane
1-methyl-4-{2-[(4Z)-4-[(trimethylsilyl)methylidene]oxolan-3-yl]ethyl}piperazine
{"alternativeParents":["CHEMONTID:0001967","CHEMONTID:0003867","CHEMONTID:0002239","CHEMONTID:0004140","CHEMONTID:0003998","CHEMONTID:0001167","CHEMONTID:0004139","CHEMONTID:0004150"],"directParent":"CHEMONTID:0003358","intermediateNodes":["CHEMONTID:0003357"],"kingdom":"CHEMONTID:0000000","molecularFramework":"Aliphat...
null
null
InChI=1S/C19H16BrClN2O3S/c1-10-9-11(3-8-14(10)26-2)16(24)15(20)17-18(25)23-19(27-17)22-13-6-4-12(21)5-7-13/h3-9,15,17H,1-2H3,(H,22,23,25)
BFFJJEGCRHHCEE-UHFFFAOYSA-N
COC1=C(C)C=C(C=C1)C(=O)C(Br)C1SC(NC2=CC=C(Cl)C=C2)=NC1=O
C19H16BrClN2O3S
null
null
5-[1-bromo-2-(4-methoxy-3-methylphenyl)-2-oxoethyl]-2-[(4-chlorophenyl)amino]-4,5-dihydro-1,3-thiazol-4-one
null
null
null
InChI=1S/C106H141IN22O34/c1-53(2)41-69(94(150)119-72(44-59-20-28-63(132)29-21-59)96(152)120-71(42-57-13-8-7-9-14-57)95(151)115-66(34-36-81(109)135)91(147)112-51-84(138)114-68(106(162)163)15-10-38-111-83(137)50-107)117-98(154)74(47-82(110)136)121-92(148)67(35-37-85(139)140)116-101(157)78(52-130)126-90(146)56(6)113-93(14...
BFFMTOPPYYMSBY-FFDIIQTHSA-N
CC(C)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](CC1=CC=C(O)C=C1)NC(=O)[C@H](CC(O)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@H](C)N)C(C)C)C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)N[C@@H](CC1...
C106H141IN22O34
null
null
(2S)-2-{2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-{[(2S)-1-[(2S)-2-[(2S)-2-[(2S)-2-{[(2S)-1-[(2S)-2-[(2S)-2-aminopropanamido]-3-(4-hydroxyphenyl)propanoyl]pyrrolidin-2-yl]formamido}-3-(4-hydroxyphenyl)propanamido]-3-carboxypropanamido]-3-methylbutanoyl]pyrrolidin-2-yl]formamido}-...
null
null
null
InChI=1S/C26H19BrO3/c27-19-12-10-17(11-13-19)22-14-18(16-6-2-1-3-7-16)15-23(28)26(22)24(29)20-8-4-5-9-21(20)25(26)30/h1-14,18,23,28H,15H2/t18-,23-/m0/s1
BFFNGRSWBCNDPW-MBSDFSHPSA-N
O[C@H]1C[C@H](C=C(C2=CC=C(Br)C=C2)C11C(=O)C2=CC=CC=C2C1=O)C1=CC=CC=C1
C26H19BrO3
null
null
(4R,6S)-2-(4-bromophenyl)-6-hydroxy-4-phenyl-1',3'-dihydrospiro[cyclohexane-1,2'-inden]-2-ene-1',3'-dione
null
null
null
InChI=1S/C19H17ClF2N2O3/c1-11-5-14(19(22)24-9-11)15(8-23)13(7-18(25)27-10-26-2)12-3-4-16(20)17(21)6-12/h3-6,9,13,15H,7,10H2,1-2H3/t13-,15-/m1/s1
BFFNSYWSGQTXEK-UKRRQHHQSA-N
COCOC(=O)C[C@@H]([C@@H](C#N)C1=C(F)N=CC(C)=C1)C1=CC(F)=C(Cl)C=C1
C19H17ClF2N2O3
null
null
methoxymethyl (3S,4R)-3-(4-chloro-3-fluorophenyl)-4-cyano-4-(2-fluoro-5-methylpyridin-3-yl)butanoate
null
null
null
InChI=1S/C20H26Cl2/c1-2-14-3-5-15(6-4-14)16-7-9-17(10-8-16)18-11-12-19(21)20(22)13-18/h2,11-17H,1,3-10H2/t14-,15-,16-,17-
BFFNWODRGDCYDA-GARHLSDISA-N
[H][C@@]1(CC[C@@H](CC1)C=C)[C@@]1([H])CC[C@@H](CC1)C1=CC(Cl)=C(Cl)C=C1
C20H26Cl2
null
null
(1r,1'r,4r,4'r)-4-(3,4-dichlorophenyl)-4'-ethenyl-1,1'-bi(cyclohexane)
null
{"us":1}
null
InChI=1S/C10H7F3N2O3/c11-10(12,13)18-7-3-1-6(2-4-7)9-15-14-8(5-16)17-9/h1-4,16H,5H2
BFFQYJDUEBMNRM-UHFFFAOYSA-N
OCC1=NN=C(O1)C1=CC=C(OC(F)(F)F)C=C1
C10H7F3N2O3
null
null
{5-[4-(trifluoromethoxy)phenyl]-1,3,4-oxadiazol-2-yl}methanol
null
null
null
InChI=1S/C18H19NOS.ClH/c1-19-12-11-17(18-10-5-13-21-18)20-16-9-4-7-14-6-2-3-8-15(14)16;/h2-10,13,17,19H,11-12H2,1H3;1H
BFFSMCNJSOPUAY-UHFFFAOYSA-N
[H+].CNCCC(C1=CC=CS1)OC2=CC=CC3=CC=CC=C32.[Cl-]
C18H20ClNOS
[H+].CNCCC(C1=CC=CS1)OC2=CC=CC3=CC=CC=C32.[Cl-]
hydron;N-methyl-3-naphthalen-1-yloxy-3-thiophen-2-ylpropan-1-amine;chloride
methyl[3-(naphthalen-1-yloxy)-3-(thiophen-2-yl)propyl]amine hydrochloride
null
{"no":10,"hk":3,"ru":1,"jp":6,"nz":7,"hu":1,"br":3,"sg":2,"si":1,"wo":265,"gb":4,"ea":2,"ca":88,"us":404,"il":4,"uy":1,"in":47,"cn":47,"ep":180,"gr":1,"it":1,"mx":7,"co":1,"cr":2,"ar":1,"au":5,"cz":1,"pl":1,"nl":2}
null
InChI=1S/C18H22FNO2/c19-13-6-2-1-3-7-14-22-18(21)20-17-12-8-10-15-9-4-5-11-16(15)17/h4-5,8-12H,1-3,6-7,13-14H2,(H,20,21)
BFFZDBYTKJCFQB-UHFFFAOYSA-N
FCCCCCCCOC(=O)NC1=CC=CC2=C1C=CC=C2
C18H22FNO2
null
null
7-fluoroheptyl N-(naphthalen-1-yl)carbamate
null
null
null
InChI=1S/C25H30N6O2S/c1-7-17-13-19(24-18(8-2)14-29(4)26-24)16(3)12-23(17)34-15-20-21(10-9-11-22(20)33-6)31-25(32)30(5)27-28-31/h9-14H,7-8,15H2,1-6H3
BFFZIRMPTFCIAB-UHFFFAOYSA-N
CCC1=CN(C)N=C1C1=CC(CC)=C(SCC2=C(C=CC=C2OC)N2N=NN(C)C2=O)C=C1C
C25H30N6O2S
null
null
1-[2-({[2-ethyl-4-(4-ethyl-1-methyl-1H-pyrazol-3-yl)-5-methylphenyl]sulfanyl}methyl)-3-methoxyphenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C12H8N2S/c13-9-11-3-1-10(2-4-11)5-6-12-14-7-8-15-12/h1-8H
BFGBZRRZFXYCAM-UHFFFAOYSA-N
C1=CC(=CC=C1C=CC2=NC=CS2)C#N
C12H8N2S
C1=CC(=CC=C1C=CC2=NC=CS2)C#N
4-[2-(1,3-thiazol-2-yl)ethenyl]benzonitrile
4-[2-(1,3-thiazol-2-yl)ethenyl]benzonitrile
null
null
null
InChI=1S/C28H33FN4O2S/c29-23-9-7-21(8-10-23)20-3-5-22(6-4-20)24-16-25(24)30-17-19-11-14-33(15-12-19)13-1-2-27-31-26(18-36-27)28(34)32-35/h3-10,18-19,24-25,30,35H,1-2,11-17H2,(H,32,34)
BFGHWQXCTUHMMX-UHFFFAOYSA-N
C1CN(CCC1CNC2CC2C3=CC=C(C=C3)C4=CC=C(C=C4)F)CCCC5=NC(=CS5)C(=O)NO
C28H33FN4O2S
C1CN(CCC1CNC2CC2C3=CC=C(C=C3)C4=CC=C(C=C4)F)CCCC5=NC(=CS5)C(=O)NO
2-[3-[4-[[[2-[4-(4-fluorophenyl)phenyl]cyclopropyl]amino]methyl]piperidin-1-yl]propyl]-N-hydroxy-1,3-thiazole-4-carboxamide
2-[3-(4-{[(2-{4'-fluoro-[1,1'-biphenyl]-4-yl}cyclopropyl)amino]methyl}piperidin-1-yl)propyl]-N-hydroxy-1,3-thiazole-4-carboxamide
null
null
null
InChI=1S/C14H32P2.C5H8.Pd/c1-11(2)15(12(3)4)9-10-16(13(5)6)14(7)8;1-4-5(2)3;/h11-14H,9-10H2,1-8H3;4H,1-2H2,3H3;
BFGJGGFPACMIAP-UHFFFAOYSA-N
CC(C)[P]1(CC[P](C(C)C)(C(C)C)[Pd]11[CH2]=[CH]1C(C)=C)C(C)C
C19H40P2Pd
CC(C)[P]1(CC[P](C(C)C)(C(C)C)[Pd]11[CH2]=[CH]1C(C)=C)C(C)C
null
null
null
null
null
InChI=1S/C20H15ClF4N6O4S2/c1-3-10-5-4-6-14(31-19(32)30(2)28-29-31)11(10)9-35-18-27-16(17(22)36-18)13-7-15(12(21)8-26-13)37(33,34)20(23,24)25/h4-8H,3,9H2,1-2H3
BFGNEMGMLHEKAJ-UHFFFAOYSA-N
CCC1=CC=CC(N2N=NN(C)C2=O)=C1COC1=NC(=C(F)S1)C1=CC(=C(Cl)C=N1)[S](=O)(=O)C(F)(F)F
C20H15ClF4N6O4S2
CCC1=CC=CC(N2N=NN(C)C2=O)=C1COC1=NC(=C(F)S1)C1=CC(=C(Cl)C=N1)S(=O)(=O)C(F)(F)F
null
1-[2-({[4-(5-chloro-4-trifluoromethanesulfonylpyridin-2-yl)-5-fluoro-1,3-thiazol-2-yl]oxy}methyl)-3-ethylphenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C5H13NS.C2H5.CH4O4S.Hg/c1-6(2,3)4-5-7;1-2;1-5-6(2,3)4;/h4-5H2,1-3H3;1H2,2H3;1H3,(H,2,3,4);/q;;;+1/p-1
BFGNQGRYINXTMZ-UHFFFAOYSA-M
CO[S]([O-])(=O)=O.CC[Hg]SCC[N+](C)(C)C
C8H21HgNO4S2
null
null
{2-[(ethylmercurio)sulfanyl]ethyl}trimethylazanium methyl sulfate
null
null
null
InChI=1S/C26H34N4O5/c1-7-17-33-29-25(35-22-15-13-21(14-16-22)34-19(3)4)23(8-2)28-27-18-20-11-9-10-12-24(20)30(5)26(31)32-6/h9-16,18-19H,7-8,17H2,1-6H3/b27-18+,28-23+,29-25-
BFGPQRGYSMGCPH-KSIYDJDJSA-N
CCCO\N=C(/OC1=CC=C(OC(C)C)C=C1)\C(\CC)=N\N=C\C1=C(C=CC=C1)N(C)C(=O)OC
C26H34N4O5
null
null
4-(propan-2-yloxy)phenyl (Z,2E)-2-[(E)-2-({2-[(methoxycarbonyl)(methyl)amino]phenyl}methylidene)hydrazin-1-ylidene]-N-propoxybutanimidate
null
null
null
InChI=1S/C26H23F5N6O4/c1-35(18-7-4-3-6-16(18)15-10-11-15)20-12-13-22(32-23(20)41-26(29,30)31)39-14-17-19(37-25(38)36(2)33-34-37)8-5-9-21(17)40-24(27)28/h3-9,12-13,15,24H,10-11,14H2,1-2H3
BFGPTNNLLVSSKA-UHFFFAOYSA-N
CN(C1=CC=C(OCC2=C(C=CC=C2OC(F)F)N2N=NN(C)C2=O)N=C1OC(F)(F)F)C1=C(C=CC=C1)C1CC1
C26H23F5N6O4
null
null
1-{2-[({5-[(2-cyclopropylphenyl)(methyl)amino]-6-(trifluoromethoxy)pyridin-2-yl}oxy)methyl]-3-(difluoromethoxy)phenyl}-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C12H17NO3/c1-3-15-10-8-6-5-7-9(10)11(13)12(14)16-4-2/h5-8,11H,3-4,13H2,1-2H3
BFGQSNDKLCWCPH-UHFFFAOYSA-N
CCOC(=O)C(N)C1=C(OCC)C=CC=C1
C12H17NO3
CCOC1=CC=CC=C1C(C(=O)OCC)N
ethyl 2-amino-2-(2-ethoxyphenyl)acetate
ethyl 2-amino-2-(2-ethoxyphenyl)acetate
{"alternativeparents":["CHEMONTID:0004742","CHEMONTID:0002341","CHEMONTID:0003899","CHEMONTID:0000128","CHEMONTID:0001238","CHEMONTID:0001137","CHEMONTID:0003940","CHEMONTID:0000469","CHEMONTID:0004150","CHEMONTID:0001831"],"class":"CHEMONTID:0000265","directparent":"CHEMONTID:0000394","intermediatenodes":["CHEMONTID:0...
null
null
InChI=1S/C27H33ClFNO2S2/c1-3-31-22-11-13-25(32-4-2)26(19-22)33-17-15-27(30-21-10-12-23(28)24(29)18-21)34-16-14-20-8-6-5-7-9-20/h10-13,15,17-20H,3-9,14,16H2,1-2H3/b17-15+,30-27?
BFGUSFSXXMPIEN-LXTMWDIPSA-N
CCOC1=CC(S\C=C\C(SCCC2CCCCC2)=NC2=CC(F)=C(Cl)C=C2)=C(OCC)C=C1
C27H33ClFNO2S2
null
null
(2E)-N-(4-chloro-3-fluorophenyl)-1-[(2-cyclohexylethyl)sulfanyl]-3-[(2,5-diethoxyphenyl)sulfanyl]prop-2-en-1-imine
null
null
null
InChI=1S/C12H13NO.C2H4O2/c14-12-9-5-2-1-4-8(9)11-10(12)6-3-7-13-11;1-2(3)4/h1-2,4-5,10-11,13H,3,6-7H2;1H3,(H,3,4)/t10-,11+;/m0./s1
BFGVZQDAQUAAAL-VZXYPILPSA-N
CC(O)=O.[H][C@]12CCCN[C@]1([H])C1=CC=CC=C1C2=O
C14H17NO3
null
null
(4aS,9bS)-1H,2H,3H,4H,4aH,5H,9bH-indeno[1,2-b]pyridin-5-one; acetic acid
null
null
null
InChI=1S/C11H6BrFN4O/c12-8-4-15-10(14)9(17-8)11-16-6-2-1-5(13)3-7(6)18-11/h1-4H,(H2,14,15)
BFGYRJRHWONMLK-UHFFFAOYSA-N
C1=CC2=C(C=C1F)OC(=N2)C3=NC(=CN=C3N)Br
C11H6BrFN4O
C1=CC2=C(C=C1F)OC(=N2)C3=NC(=CN=C3N)Br
5-bromo-3-(6-fluoro-1,3-benzoxazol-2-yl)pyrazin-2-amine
5-bromo-3-(6-fluoro-1,3-benzoxazol-2-yl)pyrazin-2-amine
{"alternativeParents":["CHEMONTID:0001694","CHEMONTID:0003886","CHEMONTID:0002448","CHEMONTID:0001031","CHEMONTID:0001029","CHEMONTID:0000083","CHEMONTID:0004144","CHEMONTID:0004140","CHEMONTID:0004139","CHEMONTID:0002450","CHEMONTID:0000323","CHEMONTID:0001517","CHEMONTID:0001515","CHEMONTID:0004150"],"directParent":"...
{"ca":1,"cn":1,"ep":2,"us":1,"wo":2}
null
InChI=1S/C26H28N4O5/c1-16(31)28-22(13-17-7-3-2-4-8-17)24(32)30-23(25(33)29-21-11-12-35-26(21)34)14-18-15-27-20-10-6-5-9-19(18)20/h2-10,15,21-23,27H,11-14H2,1H3,(H,28,31)(H,29,33)(H,30,32)/t21-,22-,23-/m0/s1
BFHDCWOKACDRCF-VABKMULXSA-N
CC(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CC1=CNC2=CC=CC=C12)C(=O)N[C@H]1CCOC1=O
C26H28N4O5
null
null
(2S)-2-acetamido-N-[(1S)-2-(1H-indol-3-yl)-1-{[(3S)-2-oxooxolan-3-yl]carbamoyl}ethyl]-3-phenylpropanamide
null
null
null
InChI=1S/C21H18ClN5O2/c1-12-4-2-3-5-13(12)8-18-20(28)26-17-7-6-15(22)9-16(17)19(25-18)14-10-24-27(11-14)21(23)29/h2-7,9-11,18H,8H2,1H3,(H2,23,29)(H,26,28)
BFHINODCFJAMJJ-UHFFFAOYSA-N
CC1=C(CC2N=C(C3=CN(N=C3)C(N)=O)C3=CC(Cl)=CC=C3NC2=O)C=CC=C1
C21H18ClN5O2
null
null
4-{7-chloro-3-[(2-methylphenyl)methyl]-2-oxo-2,3-dihydro-1H-1,4-benzodiazepin-5-yl}-1H-pyrazole-1-carboxamide
null
null
null
InChI=1S/C12H13IO3/c1-16-12(15)10-5-2-9(3-6-10)4-7-11(13)8-14/h2-3,5-6,8,11H,4,7H2,1H3
BFHJDJKZSCNGJK-UHFFFAOYSA-N
COC(=O)C1=CC=C(CCC(I)C=O)C=C1
C12H13IO3
null
null
methyl 4-(3-iodo-4-oxobutyl)benzoate
null
null
null
InChI=1S/C10H10F3N3O4/c11-10(12,13)9-15-7(16-20-9)5-3-19-8(14-5)6-4-17-1-2-18-6/h5-6H,1-4H2
BFHJTBZRWYVIDK-UHFFFAOYSA-N
FC(F)(F)C1=NC(=NO1)C1COC(=N1)C1COCCO1
C10H10F3N3O4
null
null
3-[2-(1,4-dioxan-2-yl)-4,5-dihydro-1,3-oxazol-4-yl]-5-(trifluoromethyl)-1,2,4-oxadiazole
null
null
null
InChI=1S/C12H10F3N5O2S2/c1-16-24(21,9-3-2-6-23-9)7-8-4-5-20(18-8)11-17-10(22-19-11)12(13,14)15/h2-6H,7H2,1H3
BFHQDNHCMKUBGR-UHFFFAOYSA-N
CN=[S](=O)(CC1=NN(C=C1)C1=NOC(=N1)C(F)(F)F)C1=CC=CS1
C12H10F3N5O2S2
null
null
methyl[oxo(thiophen-2-yl)({1-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-1H-pyrazol-3-yl}methyl)-λ⁶-sulfanylidene]amine
null
null
null
InChI=1S/C26H28Br2Cl2N2O5/c1-2-37-32(26(34)18-5-6-18)19-9-7-17(8-10-19)25(33)31-12-3-4-13-36-24-21(29)15-20(16-22(24)30)35-14-11-23(27)28/h7-11,15-16,18H,2-6,12-14H2,1H3,(H,31,33)
BFHSDEUGAWPWJQ-UHFFFAOYSA-N
CCON(C(=O)C1CC1)C1=CC=C(C=C1)C(=O)NCCCCOC1=C(Cl)C=C(OCC=C(Br)Br)C=C1Cl
C26H28Br2Cl2N2O5
CCON(C(=O)C1CC1)C1=CC=C(C=C1)C(=O)NCCCCOC1=C(Cl)C=C(OCC=C(Br)Br)C=C1Cl
null
N-(4-{2,6-dichloro-4-[(3,3-dibromoprop-2-en-1-yl)oxy]phenoxy}butyl)-4-(N-ethoxycyclopropaneamido)benzamide
null
null
null
InChI=1S/C22H17ClF3N7O4S2/c1-31(2)39(36,37)21-18(30-17-7-5-13(11-33(17)21)12-4-6-16(23)27-9-12)20-29-15-8-14(10-28-19(15)32(20)3)38(34,35)22(24,25)26/h4-11H,1-3H3
BFHVHGYTCVVUIA-UHFFFAOYSA-N
CN(C)[S](=O)(=O)C1=C(N=C2C=CC(=CN12)C1=CN=C(Cl)C=C1)C1=NC2=CC(=CN=C2N1C)[S](=O)(=O)C(F)(F)F
C22H17ClF3N7O4S2
null
null
6-(6-chloropyridin-3-yl)-N,N-dimethyl-2-{3-methyl-6-trifluoromethanesulfonyl-3H-imidazo[4,5-b]pyridin-2-yl}imidazo[1,2-a]pyridine-3-sulfonamide
null
null
null
InChI=1S/C22H19F2N5O5S/c1-3-11-28-14(13-7-5-8-16-20(13)34-22(23,24)33-16)12-15(30)18(27-28)19-21(35(31,32)4-2)29-17(26-19)9-6-10-25-29/h5-10,12H,3-4,11H2,1-2H3
BFHWLCVVOSOJSD-UHFFFAOYSA-N
CCCN1N=C(C2=C(N3N=CC=CC3=N2)[S](=O)(=O)CC)C(=O)C=C1C1=C2OC(F)(F)OC2=CC=C1
C22H19F2N5O5S
null
null
6-(2,2-difluoro-2H-1,3-benzodioxol-4-yl)-3-[3-(ethanesulfonyl)imidazo[1,2-b]pyridazin-2-yl]-1-propyl-1,4-dihydropyridazin-4-one
null
null
null
InChI=1S/C29H32ClN9O3S2/c1-16(2)39(17(3)4)15-23-32-11-12-38(23)20-9-10-22(21(30)14-20)33-27(40)25-24(34-29(43-25)44(5,41)42)18-7-6-8-19(13-18)26-35-28(31)37-36-26/h6-14,16-17H,15H2,1-5H3,(H,33,40)(H3,31,35,36,37)
BFHZLCIZRNZTOE-UHFFFAOYSA-N
CC(C)N(CC1=NC=CN1C1=CC(Cl)=C(NC(=O)C2=C(N=C(S2)[S](C)(=O)=O)C2=CC(=CC=C2)C2=NN=C(N)N2)C=C1)C(C)C
C29H32ClN9O3S2
null
null
4-[3-(5-amino-4H-1,2,4-triazol-3-yl)phenyl]-N-[4-(2-{[bis(propan-2-yl)amino]methyl}-1H-imidazol-1-yl)-2-chlorophenyl]-2-methanesulfonyl-1,3-thiazole-5-carboxamide
null
null
null
InChI=1S/C52H34N2O/c1-4-15-35(16-5-1)36-27-30-41(31-28-36)53(39-18-6-2-7-19-39)48-34-37-17-10-11-22-43(37)52-51(48)50-42(24-14-26-49(50)55-52)38-29-32-47-45(33-38)44-23-12-13-25-46(44)54(47)40-20-8-3-9-21-40/h1-34H
BFHZWAMFSFTQIS-UHFFFAOYSA-N
O1C2=CC=CC(=C2C2=C(C=C3C=CC=CC3=C12)N(C1=CC=CC=C1)C1=CC=C(C=C1)C1=CC=CC=C1)C1=CC=C2N(C3=CC=CC=C3C2=C1)C1=CC=CC=C1
C52H34N2O
O1C2=CC=CC(=C2C2=C(C=C3C=CC=CC3=C12)N(C1=CC=CC=C1)C1=CC=C(C=C1)C1=CC=CC=C1)C1=CC=C2N(C3=CC=CC=C3C2=C1)C1=CC=CC=C1
null
N-{[1,1'-biphenyl]-4-yl}-N-phenyl-12-(9-phenyl-9H-carbazol-3-yl)-17-oxatetracyclo[8.7.0.0²,⁷.0¹¹,¹⁶]heptadeca-1,3,5,7,9,11,13,15-octaen-9-amine
null
null
null
InChI=1S/C12H25GeOP/c1-6-15(7-2)12(4)14-13(5)10-8-9-11(13)3/h11H,4,6-10H2,1-3,5H3/t11-,13+/m0/s1
BFIBXRVUXLVRGU-WCQYABFASA-N
CCP(CC)C(=C)O[Ge@]1(C)CCC[C@@H]1C
C12H25GeOP
CCP(CC)C(=C)O[Ge]1(C)CCCC1C
null
(1-{[(1R,2S)-1,2-dimethylgermolan-1-yl]oxy}ethenyl)diethylphosphane
null
null
null
InChI=1S/C19H32BrNOSi/c1-14(2)16-12-17(19(20)23(4,5)6)21(16)18(13-22-3)15-10-8-7-9-11-15/h7-11,14,16-19H,12-13H2,1-6H3/t16-,17+,18+,19-/m1/s1
BFIDJPOIYFUCRQ-YDZRNGNQSA-N
[H][C@]1(C[C@H](C(C)C)N1[C@@H](COC)C1=CC=CC=C1)[C@H](Br)[Si](C)(C)C
C19H32BrNOSi
[H]C1(CC(C(C)C)N1C(COC)C1=CC=CC=C1)C(Br)[Si](C)(C)C
[(S)-bromo-[(2S,4R)-1-[(1R)-2-methoxy-1-phenylethyl]-4-propan-2-ylazetidin-2-yl]methyl]-trimethylsilane
(2S,4R)-2-[(S)-bromo(trimethylsilyl)methyl]-1-[(1R)-2-methoxy-1-phenylethyl]-4-(propan-2-yl)azetidine
{"alternativeParents":["CHEMONTID:0002279","CHEMONTID:0003867","CHEMONTID:0002239","CHEMONTID:0000102","CHEMONTID:0003998","CHEMONTID:0001167","CHEMONTID:0004139","CHEMONTID:0001515","CHEMONTID:0004150","CHEMONTID:0001025"],"directParent":"CHEMONTID:0003899","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecul...
null
null
InChI=1S/C17H16ClN3O4S/c1-4-24-12-6-10(2)5-11(7-12)17-20-16(21-25-17)15-13(18)8-19-9-14(15)26(3,22)23/h5-9H,4H2,1-3H3
BFIIYNSWBLYSSP-UHFFFAOYSA-N
CCOC1=CC(C)=CC(=C1)C1=NC(=NO1)C1=C(Cl)C=NC=C1[S](C)(=O)=O
C17H16ClN3O4S
null
null
3-chloro-4-[5-(3-ethoxy-5-methylphenyl)-1,2,4-oxadiazol-3-yl]-5-methanesulfonylpyridine
null
null
null
InChI=1S/C36H46FN5O5S/c1-5-8-24-20-38-36(39-21-24)42(29(9-6-2)10-7-3)32(43)23-41-22-30(27-12-11-25-17-18-47-31(25)19-27)33(35(44)40-48(4,45)46)34(41)26-13-15-28(37)16-14-26/h11-16,19-21,29-30,33-34H,5-10,17-18,22-23H2,1-4H3,(H,40,44)/t30-,33-,34+/m1/s1
BFIKEEXJVTWBNZ-BMKBGPOTSA-N
CCCC(CCC)N(C(=O)CN1C[C@@H]([C@H]([C@@H]1C1=CC=C(F)C=C1)C(=O)N[S](C)(=O)=O)C1=CC=C2CCOC2=C1)C1=NC=C(CCC)C=N1
C36H46FN5O5S
null
null
(2R,3R,4S)-4-(2,3-dihydro-1-benzofuran-6-yl)-2-(4-fluorophenyl)-1-{[(heptan-4-yl)(5-propylpyrimidin-2-yl)carbamoyl]methyl}-N-methanesulfonylpyrrolidine-3-carboxamide
null
null
null
InChI=1S/C18H17IN2O4S/c1-5-21-17(22)13(14(16(19)20-21)25-18(23)24-4)12-10(3)26-15-9(2)7-6-8-11(12)15/h6-8H,5H2,1-4H3
BFILIMBQMISKHF-UHFFFAOYSA-N
CCN1N=C(I)C(OC(=O)OC)=C(C2=C(C)SC3=C(C)C=CC=C23)C1=O
C18H17IN2O4S
null
null
5-(2,7-dimethyl-1-benzothiophen-3-yl)-1-ethyl-3-iodo-6-oxo-1,6-dihydropyridazin-4-yl methyl carbonate
null
null
null
InChI=1S/C39H64N10O15S2/c1-19(2)15-25(47-32(56)20(3)43-35(59)22(10-13-65-4)45-34(58)21-7-6-12-41-21)37(61)46-23(11-14-66-5)36(60)49-27(17-31(54)55)38(62)48-26(16-28(40)50)33(57)42-18-29(51)44-24(39(63)64)8-9-30(52)53/h19-27,41H,6-18H2,1-5H3,(H2,40,50)(H,42,57)(H,43,59)(H,44,51)(H,45,58)(H,46,61)(H,47,56)(H,48,62)(H,49,...
BFIQEEQGXJBEOA-APGJSSKUSA-N
CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CCSC)NC(=O)[C@@H]1CCCN1)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)N[C@@H](CCC(O)=O)C(O)=O
C39H64N10O15S2
null
null
(2S)-2-{2-[(2S)-3-carbamoyl-2-[(2S)-3-carboxy-2-[(2S)-2-[(2S)-4-methyl-2-[(2S)-2-[(2S)-4-(methylsulfanyl)-2-{[(2S)-pyrrolidin-2-yl]formamido}butanamido]propanamido]pentanamido]-4-(methylsulfanyl)butanamido]propanamido]propanamido]acetamido}pentanedioic acid
null
null
null
InChI=1S/C33H40N2O8/c1-8-9-10-29-34-18-25(35(29)5)31(24(32(37)39-7)15-21-11-14-26-28(16-21)42-20-41-26)23-13-12-22(38-6)17-27(23)40-19-30(36)43-33(2,3)4/h11-14,16-18H,8-10,15,19-20H2,1-7H3/b31-24+
BFIUBMFRXRETSH-QFMPWRQOSA-N
CCCCC1=NC=C(N1C)/C(=C(\CC2=CC3=C(C=C2)OCO3)/C(=O)OC)/C4=C(C=C(C=C4)OC)OCC(=O)OC(C)(C)C
C33H40N2O8
CCCCC1=NC=C(N1C)C(=C(CC2=CC3=C(C=C2)OCO3)C(=O)OC)C4=C(C=C(C=C4)OC)OCC(=O)OC(C)(C)C
methyl (E)-2-(1,3-benzodioxol-5-ylmethyl)-3-(2-butyl-3-methylimidazol-4-yl)-3-[4-methoxy-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]prop-2-enoate
methyl (2E)-2-[(2H-1,3-benzodioxol-5-yl)methyl]-3-{2-[2-(tert-butoxy)-2-oxoethoxy]-4-methoxyphenyl}-3-(2-butyl-1-methyl-1H-imidazol-5-yl)prop-2-enoate
{"alternativeParents":["CHEMONTID:0000417","CHEMONTID:0000296","CHEMONTID:0004742","CHEMONTID:0002630","CHEMONTID:0000138","CHEMONTID:0001227","CHEMONTID:0004113","CHEMONTID:0000324","CHEMONTID:0000128","CHEMONTID:0000346","CHEMONTID:0002311","CHEMONTID:0004144","CHEMONTID:0003626","CHEMONTID:0003416","CHEMONTID:000413...
{"ep":1,"us":1}
null
InChI=1S/C29H35N3O4/c1-30(2)29(35)36-26-13-9-12-20-21-16-19-31(25(21)15-14-22(20)26)17-7-3-4-8-18-32-27(33)23-10-5-6-11-24(23)28(32)34/h5-6,9-13,21,25H,3-4,7-8,14-19H2,1-2H3/t21-,25+/m0/s1
BFIWCHOUWQIZIO-SQJMNOBHSA-N
[H][C@@]12CCC3=C(OC(=O)N(C)C)C=CC=C3[C@]1([H])CCN2CCCCCCN1C(=O)C2=CC=CC=C2C1=O
C29H35N3O4
CN(C)C(=O)OC1=CC=CC2=C1CCC3C2CCN3CCCCCCN4C(=O)C5=CC=CC=C5C4=O
[(3aR,9bS)-3-[6-(1,3-dioxoisoindol-2-yl)hexyl]-1,2,3a,4,5,9b-hexahydrobenzo[e]indol-6-yl] N,N-dimethylcarbamate
(3aR,9bS)-3-[6-(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)hexyl]-1H,2H,3H,3aH,4H,5H,9bH-benzo[e]indol-6-yl N,N-dimethylcarbamate
{"alternativeParents":["CHEMONTID:0000048","CHEMONTID:0000127","CHEMONTID:0000211","CHEMONTID:0003899","CHEMONTID:0001658","CHEMONTID:0003449","CHEMONTID:0001162","CHEMONTID:0002239","CHEMONTID:0004139","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0001831"],"directParent":"CHEMONTID:0004749","intermediateNodes":[...
{"ep":2,"us":2}
null
InChI=1S/C20H26N6O/c1-6-25(11-15-7-8-15)20-23-14(4)22-19-18(13(3)24-26(19)20)16-10-21-12(2)9-17(16)27-5/h9-10,15H,6-8,11H2,1-5H3
BFIWMESQMHMTDA-UHFFFAOYSA-N
CCN(CC1CC1)C1=NC(C)=NC2=C(C(C)=NN12)C1=CN=C(C)C=C1OC
C20H26N6O
null
null
N-(cyclopropylmethyl)-N-ethyl-8-(4-methoxy-6-methylpyridin-3-yl)-2,7-dimethylpyrazolo[1,5-a][1,3,5]triazin-4-amine
null
null
null
InChI=1S/C32H26Cl2N8O2/c33-18-4-10-25-27(12-18)41(31(43)38-29(25)36-20-6-7-20)16-22-15-40(17-35-22)23-2-1-3-24(14-23)42-28-13-19(34)5-11-26(28)30(39-32(42)44)37-21-8-9-21/h1-5,10-15,17,20-21H,6-9,16H2,(H,36,38,43)(H,37,39,44)
BFIXDGBPOUZLPS-UHFFFAOYSA-N
ClC1=CC=C2C(NC3CC3)=NC(=O)N(CC3=CN(C=N3)C3=CC=CC(=C3)N3C(=O)N=C(NC4CC4)C4=CC=C(Cl)C=C34)C2=C1
C32H26Cl2N8O2
ClC1=CC=C2C(NC3CC3)=NC(=O)N(CC3=CN(C=N3)C3=CC=CC(=C3)N3C(=O)N=C(NC4CC4)C4=CC=C(Cl)C=C34)C2=C1
null
7-chloro-1-[3-(4-{[7-chloro-4-(cyclopropylamino)-2-oxo-1,2-dihydroquinazolin-1-yl]methyl}-1H-imidazol-1-yl)phenyl]-4-(cyclopropylamino)-1,2-dihydroquinazolin-2-one
null
null
null
InChI=1S/C34H50O5/c1-5-8-11-14-23-37-31-26-29(18-17-28-19-21-30(22-20-28)34(35)36-4)27-32(38-24-15-12-9-6-2)33(31)39-25-16-13-10-7-3/h17-22,26-27H,5-16,23-25H2,1-4H3/b18-17+
BFJBFYYGTKWSTC-ISLYRVAYSA-N
CCCCCCOC1=CC(\C=C\C2=CC=C(C=C2)C(=O)OC)=CC(OCCCCCC)=C1OCCCCCC
C34H50O5
null
null
methyl 4-[(E)-2-[3,4,5-tris(hexyloxy)phenyl]ethenyl]benzoate
null
null
null
InChI=1S/C29H30N4O3/c1-32-13-15-33(16-14-32)28(35)12-11-27(34)22-7-10-26-24(18-22)25-17-21(19-30-29(25)31-26)4-3-20-5-8-23(36-2)9-6-20/h3-10,17-19H,11-16H2,1-2H3,(H,30,31)
BFJDBYUJNGBYGV-UHFFFAOYSA-N
COC1=CC=C(C=CC2=CN=C3NC4=CC=C(C=C4C3=C2)C(=O)CCC(=O)N2CCN(C)CC2)C=C1
C29H30N4O3
null
null
1-{3-[2-(4-methoxyphenyl)ethenyl]-9H-pyrido[2,3-b]indol-6-yl}-4-(4-methylpiperazin-1-yl)butane-1,4-dione
null
null
null
InChI=1S/C27H26Cl2N4O4/c1-4-7-16-8-6-9-23(33-27(34)32(3)30-31-33)19(16)14-36-24-13-21(28)18(12-22(24)29)20-15-37-25(17-10-11-17)26(20)35-5-2/h4,6-9,12-13,15,17H,5,10-11,14H2,1-3H3
BFJFXJNGYQAWKS-UHFFFAOYSA-N
CCOC1=C(OC=C1C1=C(Cl)C=C(OCC2=C(C=CC=C2C=CC)N2N=NN(C)C2=O)C(Cl)=C1)C1CC1
C27H26Cl2N4O4
null
null
1-(2-{[2,5-dichloro-4-(5-cyclopropyl-4-ethoxyfuran-3-yl)phenoxy]methyl}-3-(prop-1-en-1-yl)phenyl)-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C9H5N3O/c10-4-6-1-7(5-11)3-8(2-6)9(12)13/h1-3H,(H2,12,13)
BFJNRCRPGIPOOG-UHFFFAOYSA-N
null
C9H5N3O
null
null
3,5-dicyanobenzamide
null
null
null
InChI=1S/C24H50INO4S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-30-23-24(22-29-2)21-26-31(27,28)20-17-18-25/h24,26H,3-23H2,1-2H3
BFJPXLBWHLGHFI-UHFFFAOYSA-N
CCCCCCCCCCCCCCCCOCC(CNS(=O)(=O)CCCI)COC
C24H50INO4S
CCCCCCCCCCCCCCCCOCC(CNS(=O)(=O)CCCI)COC
N-[2-(hexadecoxymethyl)-3-methoxypropyl]-3-iodopropane-1-sulfonamide
N-[3-(hexadecyloxy)-2-(methoxymethyl)propyl]-3-iodopropane-1-sulfonamide
null
{"ep":2,"us":2}
null
InChI=1S/C34H30Br2O6P2/c1-3-39-43(37)29(31(35)33(41-43,25-17-9-5-10-18-25)26-19-11-6-12-20-26)30-32(36)34(27-21-13-7-14-22-27,28-23-15-8-16-24-28)42-44(30,38)40-4-2/h5-24H,3-4H2,1-2H3
BFJVEGFTRBJQSF-UHFFFAOYSA-N
CCO[P]1(=O)OC(C(Br)=C1C1=C(Br)C(O[P]1(=O)OCC)(C1=CC=CC=C1)C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1
C34H30Br2O6P2
null
null
4-bromo-3-(4-bromo-2-ethoxy-2-oxo-5,5-diphenyl-2,5-dihydro-1,2λ⁵-oxaphosphol-3-yl)-2-ethoxy-5,5-diphenyl-2,5-dihydro-1,2λ⁵-oxaphosphol-2-one
null
null
null
InChI=1S/C16H14O/c1-11(17)16(2)14-9-5-3-7-12(14)13-8-4-6-10-15(13)16/h3-10H,1-2H3
BFJYFPYNIUPOSZ-UHFFFAOYSA-N
CC(=O)C1(C)C2=CC=CC=C2C2=CC=CC=C12
C16H14O
CC(=O)C1(C2=CC=CC=C2C3=CC=CC=C31)C
1-(9-methylfluoren-9-yl)ethanone
1-(9-methyl-9H-fluoren-9-yl)ethan-1-one
{"alternativeParents":["CHEMONTID:0000118","CHEMONTID:0003940","CHEMONTID:0004150"],"directParent":"CHEMONTID:0000020","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecularFramework":"Aromatic homopolycyclic compounds","substituents":["Fluorene","Ketone","Organic oxygen compound","Organic oxide","Hydrocarbon ...
null
null
InChI=1S/C17H20ClN3O7S/c1-6-21-17(23)11(14(15(18)20-21)29(5,24)25)16(22)19-9-7-8-10(26-2)13(28-4)12(9)27-3/h7-8H,6H2,1-5H3,(H,19,22)
BFKFBBSOVWIIGT-UHFFFAOYSA-N
CCN1N=C(Cl)C(=C(C(=O)NC2=C(OC)C(OC)=C(OC)C=C2)C1=O)[S](C)(=O)=O
C17H20ClN3O7S
null
null
6-chloro-2-ethyl-5-methanesulfonyl-3-oxo-N-(2,3,4-trimethoxyphenyl)-2,3-dihydropyridazine-4-carboxamide
null
null
null
InChI=1S/C21H16F5N3O/c1-29(19(30)21(24,25)26)17-4-2-16(3-5-17)20(22,23)12-15-8-11-28-13-18(15)14-6-9-27-10-7-14/h2-11,13H,12H2,1H3
BFKGYSMNXMEYOV-UHFFFAOYSA-N
CN(C(=O)C(F)(F)F)C1=CC=C(C=C1)C(F)(F)CC1=CC=NC=C1C1=CC=NC=C1
C21H16F5N3O
null
null
N-[4-(2-{[3,4'-bipyridin]-4-yl}-1,1-difluoroethyl)phenyl]-2,2,2-trifluoro-N-methylacetamide
null
null
null
InChI=1S/C27H33F3N2O3/c1-18-19(2)25(35-16-4-15-33)12-11-23(18)24-6-3-5-22-17-31(13-14-32(22)24)26(34)20-7-9-21(10-8-20)27(28,29)30/h7-12,22,24,33H,3-6,13-17H2,1-2H3/t22-,24+/m0/s1
BFKICTDXOYQIHG-LADGPHEKSA-N
CC1=C(C=CC(=C1C)OCCCO)[C@H]2CCC[C@@H]3N2CCN(C3)C(=O)C4=CC=C(C=C4)C(F)(F)F
C27H33F3N2O3
CC1=C(C=CC(=C1C)OCCCO)C2CCCC3N2CCN(C3)C(=O)C4=CC=C(C=C4)C(F)(F)F
[(6R,9aS)-6-[4-(3-hydroxypropoxy)-2,3-dimethylphenyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-[4-(trifluoromethyl)phenyl]methanone
3-{4-[(6R,9aS)-2-[4-(trifluoromethyl)benzoyl]-octahydro-1H-pyrido[1,2-a]pyrazin-6-yl]-2,3-dimethylphenoxy}propan-1-ol
{"intermediateNodes":[],"alternativeParents":["CHEMONTID:0004551","CHEMONTID:0002377","CHEMONTID:0000178","CHEMONTID:0004210","CHEMONTID:0004742","CHEMONTID:0002341","CHEMONTID:0000321","CHEMONTID:0000128","CHEMONTID:0003899","CHEMONTID:0003357","CHEMONTID:0001664","CHEMONTID:0002239","CHEMONTID:0000347","CHEMONTID:000...
{"no":1,"sg":1,"jp":1,"wo":1,"ep":1,"ca":1,"us":1}
null
InChI=1S/C20H23F2NOS/c1-13(2)25(24)17-12-23-10-9-16(17)18(19(21)22)14-7-6-8-15(11-14)20(3,4)5/h6-13H,1-5H3
BFKLBUGVSWLDJM-UHFFFAOYSA-N
CC(C)[S](=O)C1=CN=CC=C1C(=C(F)F)C1=CC(=CC=C1)C(C)(C)C
C20H23F2NOS
null
null
4-[1-(3-tert-butylphenyl)-2,2-difluoroethenyl]-3-(propane-2-sulfinyl)pyridine
null
null
null
InChI=1S/C35H49NO4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-35(39)40-31-25-26-32(34(38)28-31)33(37)27-22-29-20-23-30(24-21-29)36(2)3/h11-12,20-28,38H,4-10,13-19H2,1-3H3/b12-11-,27-22+
BFKQSDPSAHQZFF-CNHOQUJYSA-N
CCCCCCCC\C=C/CCCCCCCC(=O)OC1=CC(O)=C(C=C1)C(=O)\C=C\C1=CC=C(C=C1)N(C)C
C35H49NO4
null
null
4-[(2E)-3-[4-(dimethylamino)phenyl]prop-2-enoyl]-3-hydroxyphenyl (9Z)-octadec-9-enoate
null
null
null
InChI=1S/C22H17F3N6O3S/c1-2-35(33,34)20-18(29-17-9-15(11-28-30(17)20)21(12-26)6-3-7-21)31-19(32)16-5-4-14(22(23,24)25)8-13(16)10-27-31/h4-5,8-11H,2-3,6-7H2,1H3
BFKRAEQPGLEWKC-UHFFFAOYSA-N
CC[S](=O)(=O)C1=C(N=C2C=C(C=NN12)C1(CCC1)C#N)N1N=CC2=CC(=CC=C2C1=O)C(F)(F)F
C22H17F3N6O3S
null
null
1-[3-(ethanesulfonyl)-2-[1-oxo-6-(trifluoromethyl)-1,2-dihydrophthalazin-2-yl]imidazo[1,2-b]pyridazin-7-yl]cyclobutane-1-carbonitrile
null
null
null
InChI=1S/C21H22N6O2S/c1-26-15-18(14-24-26)17-2-4-20(5-3-17)30(28,29)27-10-7-19(8-11-27)25-21-12-16(13-22)6-9-23-21/h2-6,9,12,14-15,19H,7-8,10-11H2,1H3,(H,23,25)
BFKUCEFNAQZJSZ-UHFFFAOYSA-N
CN1C=C(C=N1)C2=CC=C(C=C2)S(=O)(=O)N3CCC(CC3)NC4=NC=CC(=C4)C#N
C21H22N6O2S
CN1C=C(C=N1)C2=CC=C(C=C2)S(=O)(=O)N3CCC(CC3)NC4=NC=CC(=C4)C#N
2-[[1-[4-(1-methylpyrazol-4-yl)phenyl]sulfonylpiperidin-4-yl]amino]pyridine-4-carbonitrile
2-({1-[4-(1-methyl-1H-pyrazol-4-yl)benzenesulfonyl]piperidin-4-yl}amino)pyridine-4-carbonitrile
null
null
null