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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/C17H15N3S/c1-3-20-13-8-5-4-7-12(13)15-11(2)18-16(19-17(15)20)14-9-6-10-21-14/h4-10H,3H2,1-2H3
BNKDEDJMLXMDQB-UHFFFAOYSA-N
CCN1C2=CC=CC=C2C3=C(N=C(N=C31)C4=CC=CS4)C
C17H15N3S
CCN1C2=CC=CC=C2C3=C(N=C(N=C31)C4=CC=CS4)C
9-ethyl-4-methyl-2-thiophen-2-ylpyrimido[4,5-b]indole
9-ethyl-4-methyl-2-(thiophen-2-yl)-9H-pyrimido[4,5-b]indole
null
null
null
InChI=1S/C24H25NOSi/c1-6-10-21-15-19(13-14-27(3,4)5)16-22-17-23(20-11-8-7-9-12-20)25(18(2)26)24(21)22/h6-9,11-12,15-17H,1,10H2,2-5H3
BNKDKTSGWYSXAQ-UHFFFAOYSA-N
CC(=O)N1C(=CC2=CC(=CC(CC=C)=C12)C#C[Si](C)(C)C)C1=CC=CC=C1
C24H25NOSi
null
null
1-[2-phenyl-7-(prop-2-en-1-yl)-5-[2-(trimethylsilyl)ethynyl]-1H-indol-1-yl]ethan-1-one
null
null
null
InChI=1S/C37H38N4O3/c1-25-16-19-40(34(36(38)43)22-28-12-14-30-10-6-7-11-31(30)20-28)37(44)26(2)41(25)35(42)23-29-13-15-33-32(21-29)17-18-39(33)24-27-8-4-3-5-9-27/h3-15,17-18,20-21,25-26,34H,16,19,22-24H2,1-2H3,(H2,38,43)/t25-,26+,34-/m0/s1
BNKDPURIRYWWLU-SCZOVYFASA-N
C[C@H]1CCN([C@@H](CC2=CC3=C(C=CC=C3)C=C2)C(N)=O)C(=O)[C@@H](C)N1C(=O)CC1=CC=C2N(CC3=CC=CC=C3)C=CC2=C1
C37H38N4O3
CC1CCN(C(CC2=CC3=C(C=CC=C3)C=C2)C(N)=O)C(=O)C(C)N1C(=O)CC1=CC=C2N(CC3=CC=CC=C3)C=CC2=C1
null
(2S)-2-[(3R,5S)-4-[2-(1-benzyl-1H-indol-5-yl)acetyl]-3,5-dimethyl-2-oxo-1,4-diazepan-1-yl]-3-(naphthalen-2-yl)propanamide
null
null
null
InChI=1S/C22H19ClN6O4S2/c1-34-19-12-18(29(27-19)17-11-13(23)3-8-16(17)20(24)30)21(31)26-14-4-6-15(7-5-14)28-10-9-25-22(28)35(2,32)33/h3-12H,1-2H3,(H2,24,30)(H,26,31)
BNKGASIRGGGCMW-UHFFFAOYSA-N
CSC1=NN(C(=C1)C(=O)NC1=CC=C(C=C1)N1C=CN=C1[S](C)(=O)=O)C1=C(C=CC(Cl)=C1)C(N)=O
C22H19ClN6O4S2
null
null
1-(2-carbamoyl-5-chlorophenyl)-N-[4-(2-methanesulfonyl-1H-imidazol-1-yl)phenyl]-3-(methylsulfanyl)-1H-pyrazole-5-carboxamide
null
null
null
InChI=1S/C23H31NO3/c1-6-17-11-14(2)21(15(3)12-17)22-20(25)13-19(23(22)26)16(4)18-7-9-24(27-5)10-8-18/h6,11-12,16,18-19,25H,1,7-10,13H2,2-5H3
BNKGMELXFISFDX-UHFFFAOYSA-N
CON1CCC(CC1)C(C)C1CC(O)=C(C1=O)C1=C(C)C=C(C=C)C=C1C
C23H31NO3
null
null
2-(4-ethenyl-2,6-dimethylphenyl)-3-hydroxy-5-[1-(1-methoxypiperidin-4-yl)ethyl]cyclopent-2-en-1-one
null
null
null
InChI=1S/C17H26ClN3O2/c1-13(2)7-6-10-23-17-15(22-3)11-14(16(18)20-17)19-12-21-8-4-5-9-21/h11-13H,4-10H2,1-3H3
BNKGMMAIEYJSLO-UHFFFAOYSA-N
COC1=C(OCCCC(C)C)N=C(Cl)C(=C1)N=CN1CCCC1
C17H26ClN3O2
null
null
N-{2-chloro-5-methoxy-6-[(4-methylpentyl)oxy]pyridin-3-yl}-1-(pyrrolidin-1-yl)methanimine
null
null
null
InChI=1S/C23H23F3N6O3S/c1-5-13-9-20(19(34-4)10-14(13)15-11-27-30(2)21(15)24)36-12-16-17(32-23(33)31(3)28-29-32)7-6-8-18(16)35-22(25)26/h6-11,22H,5,12H2,1-4H3
BNKHQOBNJBXTNF-UHFFFAOYSA-N
CCC1=CC(SCC2=C(C=CC=C2OC(F)F)N2N=NN(C)C2=O)=C(OC)C=C1C1=C(F)N(C)N=C1
C23H23F3N6O3S
CCC1=CC(SCC2=C(C=CC=C2OC(F)F)N2N=NN(C)C2=O)=C(OC)C=C1C1=C(F)N(C)N=C1
null
1-[3-(difluoromethoxy)-2-({[5-ethyl-4-(5-fluoro-1-methyl-1H-pyrazol-4-yl)-2-methoxyphenyl]sulfanyl}methyl)phenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C29H45N5O10/c1-15(2)11-21(26(40)31-20(29(43)44)9-10-24(37)38)33-27(41)22(12-16(3)4)34-28(42)23(32-25(39)19(30)14-35)13-17-5-7-18(36)8-6-17/h5-8,15-16,19-23,35-36H,9-14,30H2,1-4H3,(H,31,40)(H,32,39)(H,33,41)(H,34,42)(H,37,38)(H,43,44)/t19-,20-,21-,22-,23-/m0/s1
BNKHQPHKGQONGS-VUBDRERZSA-N
[H]N[C@@H](CO)C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(O)=O)C(O)=O
C29H45N5O10
null
null
(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-amino-3-hydroxypropanamido]-3-(4-hydroxyphenyl)propanamido]-4-methylpentanamido]-4-methylpentanamido]pentanedioic acid
null
null
null
InChI=1S/C22H17ClN6O2/c1-31-19-7-15(2-3-17(19)9-24)6-18-10-26-14-28(18)13-16-4-5-29(22(30)8-16)21-12-25-11-20(23)27-21/h2-5,7-8,10-12,14H,6,13H2,1H3
BNKKHDROWMYCJZ-UHFFFAOYSA-N
COC1=C(C=CC(=C1)CC2=CN=CN2CC3=CC(=O)N(C=C3)C4=CN=CC(=N4)Cl)C#N
C22H17ClN6O2
COC1=C(C=CC(=C1)CC2=CN=CN2CC3=CC(=O)N(C=C3)C4=CN=CC(=N4)Cl)C#N
4-[[3-[[1-(6-chloropyrazin-2-yl)-2-oxopyridin-4-yl]methyl]imidazol-4-yl]methyl]-2-methoxybenzonitrile
4-[(1-{[1-(6-chloropyrazin-2-yl)-2-oxo-1,2-dihydropyridin-4-yl]methyl}-1H-imidazol-5-yl)methyl]-2-methoxybenzonitrile
{"alternativeParents":["CHEMONTID:0000138","CHEMONTID:0004113","CHEMONTID:0004742","CHEMONTID:0000128","CHEMONTID:0001160","CHEMONTID:0000367","CHEMONTID:0002311","CHEMONTID:0000067","CHEMONTID:0001030","CHEMONTID:0004144","CHEMONTID:0000160","CHEMONTID:0004139","CHEMONTID:0000362","CHEMONTID:0004150","CHEMONTID:000394...
{"ca":1,"ep":1,"jp":1,"us":1,"wo":1}
null
InChI=1S/C14H22O6/c1-4-18-11(15)10-8-7-9-14(10,12(16)19-5-2)13(17)20-6-3/h10H,4-9H2,1-3H3
BNKKYBLEXPOZPV-UHFFFAOYSA-N
CCOC(=O)C1CCCC1(C(=O)OCC)C(=O)OCC
C14H22O6
CCOC(=O)C1CCCC1(C(=O)OCC)C(=O)OCC
null
1,1,2-triethyl cyclopentane-1,1,2-tricarboxylate
null
null
null
InChI=1S/C16H19F5N4O4/c1-23-8-14(5-4-6-14)11(29-13(27)28-3)25(12(23)26)10-7-9(24(2)22-10)15(17,18)16(19,20)21/h7,11H,4-6,8H2,1-3H3
BNKMGXKJTDGFGS-UHFFFAOYSA-N
COC(=O)OC1N(C2=NN(C)C(=C2)C(F)(F)C(F)(F)F)C(=O)N(C)CC11CCC1
C16H19F5N4O4
null
null
methyl 8-methyl-6-[1-methyl-5-(1,1,2,2,2-pentafluoroethyl)-1H-pyrazol-3-yl]-7-oxo-6,8-diazaspiro[3.5]nonan-5-yl carbonate
null
null
null
InChI=1S/C19H38/c1-6-19(14-12-16(2)3,15-13-17(4)5)18-10-8-7-9-11-18/h16-18H,6-15H2,1-5H3
BNKMVSZMXXUEQM-UHFFFAOYSA-N
CCC(CCC(C)C)(CCC(C)C)C1CCCCC1
C19H38
CCC(CCC(C)C)(CCC(C)C)C1CCCCC1
(5-ethyl-2,8-dimethylnonan-5-yl)cyclohexane
(5-ethyl-2,8-dimethylnonan-5-yl)cyclohexane
null
null
null
InChI=1S/C24H17F2N3O3/c25-16-3-1-2-14(8-16)12-29-20-6-4-17(26)9-15(20)10-21(29)24(31)27-18-5-7-22-19(11-18)28-23(30)13-32-22/h1-11H,12-13H2,(H,27,31)(H,28,30)
BNKQRZFOEDTWNC-UHFFFAOYSA-N
FC1=CC=C2N(CC3=CC(F)=CC=C3)C(=CC2=C1)C(=O)NC1=CC=C2OCC(=O)NC2=C1
C24H17F2N3O3
C1C(=O)NC2=C(O1)C=CC(=C2)NC(=O)C3=CC4=C(N3CC5=CC(=CC=C5)F)C=CC(=C4)F
5-fluoro-1-[(3-fluorophenyl)methyl]-N-(3-oxo-4H-1,4-benzoxazin-6-yl)indole-2-carboxamide
5-fluoro-1-[(3-fluorophenyl)methyl]-N-(3-oxo-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-1H-indole-2-carboxamide
{"alternativeParents":["CHEMONTID:0001437","CHEMONTID:0002108","CHEMONTID:0004197","CHEMONTID:0002497","CHEMONTID:0004817","CHEMONTID:0002556","CHEMONTID:0000128","CHEMONTID:0001100","CHEMONTID:0001031","CHEMONTID:0002257","CHEMONTID:0004144","CHEMONTID:0001663","CHEMONTID:0000160","CHEMONTID:0004139","CHEMONTID:000414...
{"cn":1,"ep":1,"jp":2,"us":3}
null
InChI=1S/C50H68N12O19/c1-25(51)42(72)54-23-39(67)55-33(22-41(70)71)46(76)59-32(20-26-6-3-2-4-7-26)45(75)56-29(13-16-37(52)65)43(73)58-31(15-18-40(68)69)49(79)62-19-5-8-36(62)48(78)61-35(24-63)47(77)57-30(14-17-38(53)66)44(74)60-34(50(80)81)21-27-9-11-28(64)12-10-27/h2-4,6-7,9-12,25,29-36,63-64H,5,8,13-24,51H2,1H3,(H2,5...
BNKWDPLQEZGBLP-MNUSCXAMSA-N
C[C@H](N)C(=O)NCC(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(O)=O
C50H68N12O19
null
null
(4S)-4-[(2S)-2-[(2S)-2-[(2S)-2-{2-[(2S)-2-aminopropanamido]acetamido}-3-carboxypropanamido]-3-phenylpropanamido]-4-carbamoylbutanamido]-5-[(2S)-2-{[(1S)-1-{[(1S)-3-carbamoyl-1-{[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]carbamoyl}propyl]carbamoyl}-2-hydroxyethyl]carbamoyl}pyrrolidin-1-yl]-5-oxopentanoic acid
null
null
null
InChI=1S/C17H16BrF2N3O.ClH/c18-12-9-13(19)11(8-14(12)20)16-21-15-3-1-2-10(15)17(22-16)23-4-6-24-7-5-23;/h8-9H,1-7H2;1H
BNKXGLYBKHLTOS-UHFFFAOYSA-N
Cl.FC1=CC(=C(F)C=C1Br)C1=NC(N2CCOCC2)=C2CCCC2=N1
C17H17BrClF2N3O
null
null
4-[2-(4-bromo-2,5-difluorophenyl)-5H,6H,7H-cyclopenta[d]pyrimidin-4-yl]morpholine hydrochloride
null
null
null
InChI=1S/C19H16BrF3N4O3S2/c1-2-32(29,30)15-7-11-3-4-12(20)8-13(11)24-17(15)26-5-6-27-14(18(26)28)9-16(25-27)31-10-19(21,22)23/h3-4,7-9H,2,5-6,10H2,1H3
BNKZBZLRANOYTF-UHFFFAOYSA-N
CC[S](=O)(=O)C1=CC2=C(C=C(Br)C=C2)N=C1N1CCN2N=C(SCC(F)(F)F)C=C2C1=O
C19H16BrF3N4O3S2
CCS(=O)(=O)C1=CC2=C(C=C(Br)C=C2)N=C1N1CCN2N=C(SCC(F)(F)F)C=C2C1=O
null
5-[7-bromo-3-(ethanesulfonyl)quinolin-2-yl]-2-[(2,2,2-trifluoroethyl)sulfanyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-4-one
null
null
null
InChI=1S/C23H28N2O6S/c1-6-10-15-19(31-23(27)30-8-3)18(21(26)25(24-15)13-7-2)17-14-11-9-12-16(28-4)20(14)32-22(17)29-5/h9,11-12H,6-8,10,13H2,1-5H3
BNLFGSRJACLETH-UHFFFAOYSA-N
CCCN1N=C(CCC)C(OC(=O)OCC)=C(C2=C(OC)SC3=C(OC)C=CC=C23)C1=O
C23H28N2O6S
null
null
5-(2,7-dimethoxy-1-benzothiophen-3-yl)-6-oxo-1,3-dipropyl-1,6-dihydropyridazin-4-yl ethyl carbonate
null
null
null
InChI=1S/C29H34N8O6S2/c1-35(29(39)19-36-10-6-3-7-11-36)23-17-31-28(32-18-23)15-26(38)24-14-22(16-33-44(2,40)41)34-37(24)25-12-20-8-4-5-9-21(20)13-27(25)45(30,42)43/h4-5,8-9,12-14,17-18,33H,3,6-7,10-11,15-16,19H2,1-2H3,(H2,30,42,43)
BNLGIQCRCZCHKC-UHFFFAOYSA-N
CN(C(=O)CN1CCCCC1)C1=CN=C(CC(=O)C2=CC(CN[S](C)(=O)=O)=NN2C2=CC3=C(C=CC=C3)C=C2[S](N)(=O)=O)N=C1
C29H34N8O6S2
CN(C(=O)CN1CCCCC1)C1=CN=C(CC(=O)C2=CC(CNS(C)(=O)=O)=NN2C2=CC3=C(C=CC=C3)C=C2S(N)(=O)=O)N=C1
null
N-(2-{2-[3-(methanesulfonamidomethyl)-1-(3-sulfamoylnaphthalen-2-yl)-1H-pyrazol-5-yl]-2-oxoethyl}pyrimidin-5-yl)-N-methyl-2-(piperidin-1-yl)acetamide
null
null
null
InChI=1S/C35H62N12O11S/c1-16(2)25(32(55)44-22(15-59)30(53)43-21(14-48)34(57)58)46-33(56)26(17(3)4)45-29(52)20(9-7-11-39-35(37)38)42-31(54)23-10-8-12-47(23)24(49)13-40-28(51)19(6)41-27(50)18(5)36/h16-23,25-26,48,59H,7-15,36H2,1-6H3,(H,40,51)(H,41,50)(H,42,54)(H,43,53)(H,44,55)(H,45,52)(H,46,56)(H,57,58)(H4,37,38,39)/t18...
BNLNANSTSKXCOA-SSHVMUOYSA-N
CC(C)[C@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](C)NC(=O)[C@H](C)N)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CS)C(=O)N[C@@H](CO)C(O)=O
C35H62N12O11S
null
null
(2S)-2-[(2R)-2-[(2S)-2-[(2S)-2-[(2S)-2-{[(2S)-1-{2-[(2S)-2-[(2S)-2-aminopropanamido]propanamido]acetyl}pyrrolidin-2-yl]formamido}-5-carbamimidamidopentanamido]-3-methylbutanamido]-3-methylbutanamido]-3-sulfanylpropanamido]-3-hydroxypropanoic acid
null
null
null
InChI=1S/C19H17N3O2/c1-12-5-3-4-6-15(12)16-10-14-9-13(7-8-18(23)24-2)19(20)22-17(14)11-21-16/h3-11H,1-2H3,(H2,20,22)
BNLXOUZCHZMOSW-UHFFFAOYSA-N
COC(=O)C=CC1=CC2=C(C=NC(=C2)C2=C(C)C=CC=C2)N=C1N
C19H17N3O2
CC1=CC=CC=C1C2=CC3=CC(=C(N=C3C=N2)N)C=CC(=O)OC
methyl 3-[2-amino-6-(2-methylphenyl)-1,7-naphthyridin-3-yl]prop-2-enoate
methyl 3-[2-amino-6-(2-methylphenyl)-1,7-naphthyridin-3-yl]prop-2-enoate
null
{"us":2,"wo":1}
null
InChI=1S/C28H26O4S/c1-19(25(29)32-27(2,3)4)22(15-14-20-10-6-5-7-11-20)28(16-17-31-26(28)30)24-18-21-12-8-9-13-23(21)33-24/h5-13,18,22H,1,16-17H2,2-4H3/t22-,28+/m1/s1
BNLYQWVSMZREOX-DFHRPNOPSA-N
CC(C)(C)OC(=O)C(=C)[C@@H](C#CC1=CC=CC=C1)[C@@]1(CCOC1=O)C1=CC2=CC=CC=C2S1
C28H26O4S
CC(C)(C)OC(=O)C(=C)C(C#CC1=CC=CC=C1)C1(CCOC1=O)C1=CC2=CC=CC=C2S1
null
tert-butyl (3R)-3-[(3R)-3-(1-benzothiophen-2-yl)-2-oxooxolan-3-yl]-2-methylidene-5-phenylpent-4-ynoate
null
null
null
InChI=1S/C16H10O3/c17-13-9-10-16(12-6-2-1-5-11(12)13)18-14-7-3-4-8-15(14)19-16/h1-10H
BNLZRNLHABOTGE-UHFFFAOYSA-N
O=C1C=CC2(OC3=CC=CC=C3O2)C2=CC=CC=C12
C16H10O3
C1=CC=C2C(=C1)C(=O)C=CC23OC4=CC=CC=C4O3
spiro[1,3-benzodioxole-2,4'-naphthalene]-1'-one
4'H-spiro[1,3-benzodioxole-2,1'-naphthalen]-4'-one
{"alternativeparents":["CHEMONTID:0000296","CHEMONTID:0003670","CHEMONTID:0004472","CHEMONTID:0004140","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0000124"],"class":"CHEMONTID:0000023","directparent":"CHEMONTID:0000023","intermediatenodes":[],"kingdom":"CHEMONTID:0000000","molecularframework":"Aromatic heteropol...
null
null
InChI=1S/C19H15BrClN7O3S2/c1-33(23,31)8-14-26-16-12(32-14)5-4-10(15(16)17(22)29)25-19(30)11-7-13(20)27-28(11)18-9(21)3-2-6-24-18/h2-7,23H,8H2,1H3,(H2,22,29)(H,25,30)
BNMAAWYUYPEFNU-UHFFFAOYSA-N
C[S](=N)(=O)CC1=NC2=C(C(N)=O)C(NC(=O)C3=CC(Br)=NN3C3=C(Cl)C=CC=N3)=CC=C2S1
C19H15BrClN7O3S2
null
null
5-[3-bromo-1-(3-chloropyridin-2-yl)-1H-pyrazole-5-amido]-2-{[imino(methyl)oxo-λ⁶-sulfanyl]methyl}-1,3-benzothiazole-4-carboxamide
null
null
null
InChI=1S/C22H23F3N6O/c1-13-10-29(11-14(2)31(13)21(32)15-3-4-15)19-7-8-26-20(28-19)17-9-27-18-6-5-16(12-30(17)18)22(23,24)25/h5-9,12-15H,3-4,10-11H2,1-2H3/t13-,14+
BNMKAJCRUIDOAC-OKILXGFUSA-N
C[C@@H]1CN(C[C@@H](N1C(=O)C2CC2)C)C3=NC(=NC=C3)C4=CN=C5N4C=C(C=C5)C(F)(F)F
C22H23F3N6O
CC1CN(CC(N1C(=O)C2CC2)C)C3=NC(=NC=C3)C4=CN=C5N4C=C(C=C5)C(F)(F)F
cyclopropyl-[(2S,6R)-2,6-dimethyl-4-[2-[6-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-4-yl]piperazin-1-yl]methanone
4-[(3R,5S)-4-cyclopropanecarbonyl-3,5-dimethylpiperazin-1-yl]-2-[6-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]pyrimidine
null
null
null
InChI=1S/C37H29Br2N5O2/c38-28-16-12-26(13-17-28)36(45)22-43-24-41(32-8-1-3-10-34(32)43)20-30-6-5-7-31(40-30)21-42-25-44(35-11-4-2-9-33(35)42)23-37(46)27-14-18-29(39)19-15-27/h1-19,24-25H,20-23H2/q+2
BNMLFRLRUSBLEM-UHFFFAOYSA-N
BrC1=CC=C(C=C1)C(=O)CN1C=[N+](CC2=NC(CN3C=[N+](CC(=O)C4=CC=C(Br)C=C4)C4=CC=CC=C34)=CC=C2)C2=CC=CC=C12
C37H29Br2N5O2
BrC1=CC=C(C=C1)C(=O)CN1C=[N+](CC2=NC(CN3C=[N+](CC(=O)C4=CC=C(Br)C=C4)C4=CC=CC=C34)=CC=C2)C2=CC=CC=C12
null
1-[2-(4-bromophenyl)-2-oxoethyl]-3-{[6-({3-[2-(4-bromophenyl)-2-oxoethyl]-1H-1,3-benzodiazol-3-ium-1-yl}methyl)pyridin-2-yl]methyl}-1H-1,3-benzodiazol-3-ium
null
null
null
InChI=1S/C35H32ClF3N10O6/c1-17-13-34(8-10-47(11-9-34)31(53)26-28(51)18(2)41-16-42-26)25-27(17)48(15-24(50)43-22-6-5-20(12-21(22)36)35(37,38)39)32-45-29(46-49(32)30(25)52)19-4-7-23(40-14-19)44-33(54)55-3/h4-7,12,14,16-17,51H,8-11,13,15H2,1-3H3,(H,43,50)(H,40,44,54)
BNMMBYPWZSMKRC-UHFFFAOYSA-N
CC1CC2(CCN(CC2)C(=O)C3=NC=NC(=C3O)C)C4=C1N(C5=NC(=NN5C4=O)C6=CN=C(C=C6)NC(=O)OC)CC(=O)NC7=C(C=C(C=C7)C(F)(F)F)Cl
C35H32ClF3N10O6
CC1CC2(CCN(CC2)C(=O)C3=NC=NC(=C3O)C)C4=C1N(C5=NC(=NN5C4=O)C6=CN=C(C=C6)NC(=O)OC)CC(=O)NC7=C(C=C(C=C7)C(F)(F)F)Cl
methyl N-[5-[8-[2-[2-chloro-4-(trifluoromethyl)anilino]-2-oxoethyl]-1'-(5-hydroxy-6-methylpyrimidine-4-carbonyl)-6-methyl-2-oxospiro[1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-triene-4,4'-piperidine]-11-yl]pyridin-2-yl]carbamate
methyl N-{5-[8'-({[2-chloro-4-(trifluoromethyl)phenyl]carbamoyl}methyl)-1-(5-hydroxy-6-methylpyrimidine-4-carbonyl)-6'-methyl-2'-oxo-1',8',10',12'-tetraazaspiro[piperidine-4,4'-tricyclo[7.3.0.0³,⁷]dodecane]-3'(7'),9',11'-trien-11'-yl]pyridin-2-yl}carbamate
null
null
null
InChI=1S/C21H24FN3O4/c1-13-17(22)6-5-7-18(13)23-19(27)21(12-25(4)14(2)26)16(10-24(3)20(21)28)15-8-9-29-11-15/h5-9,11,16H,10,12H2,1-4H3,(H,23,27)
BNMNCVHLIWRRNE-UHFFFAOYSA-N
CN(CC1(C(CN(C)C1=O)C1=COC=C1)C(=O)NC1=C(C)C(F)=CC=C1)C(C)=O
C21H24FN3O4
CN(CC1(C(CN(C)C1=O)C1=COC=C1)C(=O)NC1=C(C)C(F)=CC=C1)C(C)=O
null
N-(3-fluoro-2-methylphenyl)-4-(furan-3-yl)-1-methyl-3-[(N-methylacetamido)methyl]-2-oxopyrrolidine-3-carboxamide
null
null
null
InChI=1S/C24H25N2O2S.HI/c1-4-25-18-12-8-7-11-17(18)15-16-20(25)22(24(27)28-6-3)23-26(5-2)19-13-9-10-14-21(19)29-23;/h7-16H,4-6H2,1-3H3;1H/q+1;/p-1
BNMOOYRGKGBWHG-UHFFFAOYSA-M
[I-].CCOC(=O)C(=C1SC2=CC=CC=C2N1CC)C1=[N+](CC)C2=C(C=CC=C2)C=C1
C24H25IN2O2S
null
null
2-[2-ethoxy-1-(3-ethyl-2,3-dihydro-1,3-benzothiazol-2-ylidene)-2-oxoethyl]-1-ethylquinolin-1-ium iodide
null
null
null
InChI=1S/C13H10FN7O3/c1-2-8-3-10(11(15-4-8)20-7-18-12(14)19-20)24-13-16-5-9(6-17-13)21(22)23/h3-7H,2H2,1H3
BNMPRPROEIBQGU-UHFFFAOYSA-N
CCC1=CC(OC2=NC=C(C=N2)[N](=O)=O)=C(N=C1)N1C=NC(F)=N1
C13H10FN7O3
null
null
2-{[5-ethyl-2-(3-fluoro-1H-1,2,4-triazol-1-yl)pyridin-3-yl]oxy}-5-nitropyrimidine
null
null
null
InChI=1S/C19H25NOSi/c1-22(2,3)18-15-10-6-7-11-16(15)19(21)20-12-13-8-4-5-9-14(13)17(18)20/h4-5,8-9,15-16H,6-7,10-12H2,1-3H3
BNMQHKPWMCNWOK-UHFFFAOYSA-N
C[Si](C)(C)C1=C2N(CC3=CC=CC=C23)C(=O)C2CCCCC12
C19H25NOSi
C[Si](C)(C)C1=C2C3=CC=CC=C3CN2C(=O)C4C1CCCC4
12-trimethylsilyl-2,3,4,4a,7,12a-hexahydro-1H-isoindolo[2,1-b]isoquinolin-5-one
12-(trimethylsilyl)-1H,2H,3H,4H,4aH,5H,7H,12aH-isoindolo[2,1-b]isoquinolin-5-one
{"alternativeParents":["CHEMONTID:0002054","CHEMONTID:0002496","CHEMONTID:0000127","CHEMONTID:0001934","CHEMONTID:0002448","CHEMONTID:0001664","CHEMONTID:0003867","CHEMONTID:0000160","CHEMONTID:0003998","CHEMONTID:0004139","CHEMONTID:0000278","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0001831"],"directParent":"...
null
null
InChI=1S/C30H49ClO2/c1-19(2)8-7-9-20(3)24-12-13-25-23-11-10-22-16-21(17-28(32)33-6)27(31)18-30(22,5)26(23)14-15-29(24,25)4/h17,19-20,22-27H,7-16,18H2,1-6H3/t20-,22+,23+,24-,25+,26+,27-,29-,30+/m1/s1
BNMSODWXHIBABD-YHXUPWMUSA-N
[H][C@@]1(CC[C@@]2([H])[C@]3([H])CC[C@@]4([H])CC(=CC(=O)OC)[C@H](Cl)C[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCCC(C)C
C30H49ClO2
[H]C1(CCC2([H])C3([H])CCC4([H])CC(=CC(=O)OC)C(Cl)CC4(C)C3([H])CCC12C)C(C)CCCC(C)C
null
methyl 2-[(1R,3aS,3bR,5aS,8R,9aS,9bS,11aR)-8-chloro-9a,11a-dimethyl-1-[(2R)-6-methylheptan-2-yl]-hexadecahydro-1H-cyclopenta[a]phenanthren-7-ylidene]acetate
null
null
null
InChI=1S/C29H24N2O4/c1-3-20(21-10-13-27-28(15-21)35-18-34-27)14-24-23-6-4-5-7-26(23)31(29(32)25(24)16-30)17-19-8-11-22(33-2)12-9-19/h3-13,15,20H,1,14,17-18H2,2H3/t20-/m1/s1
BNMVITVNPNSCOF-HXUWFJFHSA-N
COC1=CC=C(CN2C(=O)C(C#N)=C(C[C@@H](C=C)C3=CC=C4OCOC4=C3)C3=CC=CC=C23)C=C1
C29H24N2O4
null
null
4-[(2S)-2-(2H-1,3-benzodioxol-5-yl)but-3-en-1-yl]-1-[(4-methoxyphenyl)methyl]-2-oxo-1,2-dihydroquinoline-3-carbonitrile
null
null
null
InChI=1S/C16H19NO6/c1-5-23-15(20)12(14(19)16(2,3)4)13(18)10-8-6-7-9-11(10)17(21)22/h6-9,12H,5H2,1-4H3
BNMXIFAEWJGPNP-UHFFFAOYSA-N
CCOC(=O)C(C(=O)C1=CC=CC=C1[N+](=O)[O-])C(=O)C(C)(C)C
C16H19NO6
CCOC(=O)C(C(=O)C1=CC=CC=C1[N+](=O)[O-])C(=O)C(C)(C)C
ethyl 4,4-dimethyl-2-(2-nitrobenzoyl)-3-oxopentanoate
ethyl 4,4-dimethyl-2-(2-nitrobenzoyl)-3-oxopentanoate
null
null
null
InChI=1S/C22H12BrF12N3O/c23-16-4-2-1-3-12(16)18(39)36-6-5-11-13(19(24,25)26)7-10(8-14(11)20(27,28)29)38-9-15(21(30,31)32)17(37-38)22(33,34)35/h1-4,7-9H,5-6H2,(H,36,39)
BNNHPJHHOMILJI-UHFFFAOYSA-N
FC(F)(F)C1=CN(N=C1C(F)(F)F)C1=CC(=C(CCNC(=O)C2=C(Br)C=CC=C2)C(=C1)C(F)(F)F)C(F)(F)F
C22H12BrF12N3O
null
null
N-(2-{4-[3,4-bis(trifluoromethyl)-1H-pyrazol-1-yl]-2,6-bis(trifluoromethyl)phenyl}ethyl)-2-bromobenzamide
null
null
null
InChI=1S/C33H47N5O8/c1-32(2,3)45-30(43)21-37(19-25-17-23(7-10-27(25)39)9-12-29(41)42)15-16-38(22-31(44)46-33(4,5)6)20-26-18-24(8-11-28(26)40)13-14-35-36-34/h7-8,10-11,17-18,39-40H,9,12-16,19-22H2,1-6H3,(H,41,42)
BNNIWVUHGSQPIB-UHFFFAOYSA-N
CC(C)(C)OC(=O)CN(CCN(CC1=C(C=CC(=C1)CCN=[N+]=[N-])O)CC(=O)OC(C)(C)C)CC2=C(C=CC(=C2)CCC(=O)O)O
C33H47N5O8
CC(C)(C)OC(=O)CN(CCN(CC1=C(C=CC(=C1)CCN=[N+]=[N-])O)CC(=O)OC(C)(C)C)CC2=C(C=CC(=C2)CCC(=O)O)O
3-[3-[[2-[[5-(2-azidoethyl)-2-hydroxyphenyl]methyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]methyl]-4-hydroxyphenyl]propanoic acid
3-[3-({[2-({[5-(2-azidoethyl)-2-hydroxyphenyl]methyl}[2-(tert-butoxy)-2-oxoethyl]amino)ethyl][2-(tert-butoxy)-2-oxoethyl]amino}methyl)-4-hydroxyphenyl]propanoic acid
null
null
null
InChI=1S/C26H22ClF3N4O3S/c1-5-8-15-9-7-10-22(34-25(35)33(3)31-32-34)19(15)14-37-23-13-21(27)17(12-20(23)26(28,29)30)18-11-16(6-2)38-24(18)36-4/h7,9-13H,6,14H2,1-4H3
BNNQGLQYQOZIHO-UHFFFAOYSA-N
CCC1=CC(=C(OC)S1)C1=CC(=C(OCC2=C(C=CC=C2C#CC)N2N=NN(C)C2=O)C=C1Cl)C(F)(F)F
C26H22ClF3N4O3S
CCC1=CC(=C(OC)S1)C1=CC(=C(OCC2=C(C=CC=C2C#CC)N2N=NN(C)C2=O)C=C1Cl)C(F)(F)F
null
1-(2-{[5-chloro-4-(5-ethyl-2-methoxythiophen-3-yl)-2-(trifluoromethyl)phenoxy]methyl}-3-(prop-1-yn-1-yl)phenyl)-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C26H25F5N6O2S/c1-13-10-20(18(26(29,30)31)11-16(13)22-21(23(27)28)24(39-4)35(2)32-22)40-12-17-15(14-8-9-14)6-5-7-19(17)37-25(38)36(3)33-34-37/h5-7,10-11,14,23H,8-9,12H2,1-4H3
BNNSQBDDXLVWHK-UHFFFAOYSA-N
COC1=C(C(F)F)C(=NN1C)C1=CC(=C(SCC2=C(C=CC=C2C2CC2)N2N=NN(C)C2=O)C=C1C)C(F)(F)F
C26H25F5N6O2S
null
null
1-{3-cyclopropyl-2-[({4-[4-(difluoromethyl)-5-methoxy-1-methyl-1H-pyrazol-3-yl]-5-methyl-2-(trifluoromethyl)phenyl}sulfanyl)methyl]phenyl}-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C18H12F7IN6O5S2/c1-3-38(34,35)13-11(29-14-27-9(26)5-7-32(13)14)31-6-4-8-10(12(31)33)28-15(30(8)2)39(36,37)18(24,25)16(19,20)17(21,22)23/h4-7H,3H2,1-2H3
BNNXFOWFUNTAOY-UHFFFAOYSA-N
CC[S](=O)(=O)C1=C(N=C2N=C(I)C=CN12)N1C=CC2=C(N=C(N2C)[S](=O)(=O)C(F)(F)C(F)(F)C(F)(F)F)C1=O
C18H12F7IN6O5S2
null
null
5-[3-(ethanesulfonyl)-7-iodoimidazo[1,2-a]pyrimidin-2-yl]-2-(1,1,2,2,3,3,3-heptafluoropropanesulfonyl)-1-methyl-1H,4H,5H-imidazo[4,5-c]pyridin-4-one
null
null
null
InChI=1S/C23H24F3N5O/c1-13-4-9-16(19(26)18(13)25)20-21(28-15-7-5-14(24)6-8-15)30-10-11-31(17(32)12-27)23(2,3)22(30)29-20/h4-9,28H,10-12,27H2,1-3H3
BNODOUCWYYPVJI-UHFFFAOYSA-N
CC1=C(C(=C(C=C1)C2=C(N3CCN(C(C3=N2)(C)C)C(=O)CN)NC4=CC=C(C=C4)F)F)F
C23H24F3N5O
CC1=C(C(=C(C=C1)C2=C(N3CCN(C(C3=N2)(C)C)C(=O)CN)NC4=CC=C(C=C4)F)F)F
2-amino-1-[2-(2,3-difluoro-4-methylphenyl)-3-(4-fluoroanilino)-8,8-dimethyl-5,6-dihydroimidazo[1,2-a]pyrazin-7-yl]ethanone
2-amino-1-[2-(2,3-difluoro-4-methylphenyl)-3-[(4-fluorophenyl)amino]-8,8-dimethyl-5H,6H,7H,8H-imidazo[1,2-a]pyrazin-7-yl]ethan-1-one
null
null
null
InChI=1S/C51H58O10/c1-5-30-53-50-49(47(57-34-41-24-16-9-17-25-41)45(36(2)59-50)55-32-39-20-12-7-13-21-39)61-51-48(58-35-42-26-28-43(52-4)29-27-42)46(56-33-40-22-14-8-15-23-40)44(37(3)60-51)54-31-38-18-10-6-11-19-38/h5-29,36-37,44-51H,1,30-35H2,2-4H3/t36-,37-,44-,45-,46+,47+,48+,49+,50+,51-/m0/s1
BNOHLGUQTNLUEV-VOMLDCMMSA-N
COC1=CC=C(CO[C@H]2[C@H](O[C@H]3[C@H](OCC=C)O[C@@H](C)[C@H](OCC4=CC=CC=C4)[C@H]3OCC3=CC=CC=C3)O[C@@H](C)[C@H](OCC3=CC=CC=C3)[C@H]2OCC2=CC=CC=C2)C=C1
C51H58O10
COC1=CC=C(COC2C(OC3C(OCC=C)OC(C)C(OCC4=CC=CC=C4)C3OCC3=CC=CC=C3)OC(C)C(OCC3=CC=CC=C3)C2OCC2=CC=CC=C2)C=C1
null
(2S,3S,4R,5R,6S)-3,4-bis(benzyloxy)-6-{[(2R,3R,4R,5S,6S)-4,5-bis(benzyloxy)-6-methyl-2-(prop-2-en-1-yloxy)oxan-3-yl]oxy}-5-[(4-methoxyphenyl)methoxy]-2-methyloxane
null
null
null
InChI=1S/C25H26O4/c1-6-25(15-17(2)3)16-19-14-20(27-4)12-13-21(19)23(25)29-24(26)22(28-5)18-10-8-7-9-11-18/h1,7-14,22-23H,2,15-16H2,3-5H3/t22-,23-,25-/m0/s1
BNOIFBLDPHFSSB-LSQMVHIFSA-N
CO[C@H](C(=O)O[C@H]1C2=CC=C(OC)C=C2C[C@@]1(CC(C)=C)C#C)C1=CC=CC=C1
C25H26O4
null
null
(1R,2S)-2-ethynyl-5-methoxy-2-(2-methylprop-2-en-1-yl)-2,3-dihydro-1H-inden-1-yl (2S)-2-methoxy-2-phenylacetate
null
null
null
InChI=1S/C16H21N3O4/c1-4-22-16(21)23-14-8-11(10(2)3)15(20)19(14)13-9-18-7-5-6-12(18)17-13/h8-10,14H,4-7H2,1-3H3
BNOILRJDOHGLOF-UHFFFAOYSA-N
CCOC(=O)OC1C=C(C(C)C)C(=O)N1C1=CN2CCCC2=N1
C16H21N3O4
null
null
ethyl 5-oxo-4-(propan-2-yl)-1-{5H,6H,7H-pyrrolo[1,2-a]imidazol-2-yl}-2,5-dihydro-1H-pyrrol-2-yl carbonate
null
null
null
InChI=1S/C12H13N3O/c1-3-10(16)11-8(2)14-12(15-11)9-5-4-6-13-7-9/h4-7H,3H2,1-2H3,(H,14,15)
BNOMDDCULDYGGK-UHFFFAOYSA-N
CCC(=O)C1=C(C)N=C(N1)C1=CN=CC=C1
C12H13N3O
CCC(=O)C1=C(NC(=N1)C2=CN=CC=C2)C
1-(5-methyl-2-pyridin-3-yl-1H-imidazol-4-yl)propan-1-one
1-[4-methyl-2-(pyridin-3-yl)-1H-imidazol-5-yl]propan-1-one
{"alternativeparents":["CHEMONTID:0003671","CHEMONTID:0002529","CHEMONTID:0000089","CHEMONTID:0003890","CHEMONTID:0004144","CHEMONTID:0004139","CHEMONTID:0000278","CHEMONTID:0003940","CHEMONTID:0004150"],"class":"CHEMONTID:0000436","directparent":"CHEMONTID:0002631","intermediatenodes":["CHEMONTID:0002310","CHEMONTID:0...
{"us":1}
null
InChI=1S/C25H30N4O7/c1-4-5-6-7-12-29-23(31)20(15-26)17(2)22(24(29)32)28-27-19-10-8-18(9-11-19)25(33)36-16-21(30)35-14-13-34-3/h8-11,32H,4-7,12-14,16H2,1-3H3
BNOMGRIDJVFUCM-UHFFFAOYSA-N
CCCCCCN1C(O)=C(N=NC2=CC=C(C=C2)C(=O)OCC(=O)OCCOC)C(C)=C(C#N)C1=O
C25H30N4O7
null
null
2-methoxyethyl 2-{4-[2-(5-cyano-1-hexyl-2-hydroxy-4-methyl-6-oxo-1,6-dihydropyridin-3-yl)diazen-1-yl]benzoyloxy}acetate
null
null
null
InChI=1S/C15H22/c1-2-4-6-8-10-12-14-15-13-11-9-7-5-3-1/h1-11H2
BNOOUQPFFUMQIX-UHFFFAOYSA-N
C1CCCCCC#CC#CCCCCC1
C15H22
C1CCCCCC#CC#CCCCCC1
cyclopentadeca-1,3-diyne
cyclopentadeca-1,3-diyne
null
null
null
InChI=1S/C24H25ClF2N2O4S/c1-6-7-17-21(33-24(31)32-12(2)3)20(22(30)29(5)28-17)19-16-11-14(25)10-13(4)15(16)8-9-18(19)34-23(26)27/h8-12,23H,6-7H2,1-5H3
BNOSKCUXQVHZQT-UHFFFAOYSA-N
CCCC1=NN(C)C(=O)C(=C1OC(=O)OC(C)C)C1=C(SC(F)F)C=CC2=C1C=C(Cl)C=C2C
C24H25ClF2N2O4S
null
null
5-{7-chloro-2-[(difluoromethyl)sulfanyl]-5-methylnaphthalen-1-yl}-1-methyl-6-oxo-3-propyl-1,6-dihydropyridazin-4-yl propan-2-yl carbonate
null
null
null
InChI=1S/C17H18N2/c1-2-7-14(8-3-1)13-19-16-10-5-4-9-15(16)18-12-6-11-17(18)19/h1-5,7-10,17H,6,11-13H2
BNOVJIZAIBRRIG-UHFFFAOYSA-N
C(N1C2CCCN2C2=CC=CC=C12)C1=CC=CC=C1
C17H18N2
null
null
7-benzyl-2,7-diazatricyclo[6.4.0.0²,⁶]dodeca-1(12),8,10-triene
null
null
null
InChI=1S/C22H17F7N2O5S2/c1-3-38(33,34)18-9-13(36-14-5-4-8-30-11-14)6-7-15(18)31-12-16(35-2)17(10-19(31)32)37-22(28,29)20(23,24)21(25,26)27/h4-12H,3H2,1-2H3
BNPANRSCNWPCIW-UHFFFAOYSA-N
CC[S](=O)(=O)C1=C(C=CC(OC2=CN=CC=C2)=C1)N1C=C(OC)C(SC(F)(F)C(F)(F)C(F)(F)F)=CC1=O
C22H17F7N2O5S2
null
null
1-[2-(ethanesulfonyl)-4-(pyridin-3-yloxy)phenyl]-4-[(1,1,2,2,3,3,3-heptafluoropropyl)sulfanyl]-5-methoxy-1,2-dihydropyridin-2-one
null
null
null
InChI=1S/C21H15F2N3OS/c1-27-12-8-9-24-18(10-12)21-25-17-11-13(28-2)6-7-14(17)20(26-21)19-15(22)4-3-5-16(19)23/h3-11H,1-2H3
BNPFLHUDLQLNBQ-UHFFFAOYSA-N
COC1=CC=NC(=C1)C1=NC2=C(C=CC(SC)=C2)C(=N1)C1=C(F)C=CC=C1F
C21H15F2N3OS
null
null
4-(2,6-difluorophenyl)-2-(4-methoxypyridin-2-yl)-7-(methylsulfanyl)quinazoline
null
null
null
InChI=1S/C20H23ClN4O5S/c21-16-3-1-15-12-17(4-2-14(15)11-16)31(29,30)13-18(26)19(27)23-7-9-24(10-8-23)25-6-5-22-20(25)28/h1-4,11-12,18,26H,5-10,13H2,(H,22,28)/t18-/m1/s1
BNPGZICIWPNHPK-GOSISDBHSA-N
O[C@H](C[S](=O)(=O)C1=CC2=C(C=C1)C=C(Cl)C=C2)C(=O)N1CCN(CC1)N1CCNC1=O
C20H23ClN4O5S
OC(CS(=O)(=O)C1=CC2=C(C=C1)C=C(Cl)C=C2)C(=O)N1CCN(CC1)N1CCNC1=O
1-[4-[(2S)-3-(6-chloronaphthalen-2-yl)sulfonyl-2-hydroxypropanoyl]piperazin-1-yl]imidazolidin-2-one
1-{4-[(2S)-3-[(6-chloronaphthalen-2-yl)sulfonyl]-2-hydroxypropanoyl]piperazin-1-yl}imidazolidin-2-one
{"intermediateNodes":[],"alternativeParents":["CHEMONTID:0000189","CHEMONTID:0001149","CHEMONTID:0001030","CHEMONTID:0001664","CHEMONTID:0000505","CHEMONTID:0000114","CHEMONTID:0002452","CHEMONTID:0001661","CHEMONTID:0000347","CHEMONTID:0004139","CHEMONTID:0001516","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:000...
{"jp":4,"wo":1,"cn":3,"ep":3,"ca":1,"us":5}
null
InChI=1S/C9H10ClF3N2O3S2/c1-18-8(19)7(15-5-6(10)4-14-15)20(16,17)3-2-9(11,12)13/h4-5,7H,2-3H2,1H3
BNPKXGQGJWKDQA-UHFFFAOYSA-N
COC(=S)C(N1C=C(Cl)C=N1)[S](=O)(=O)CCC(F)(F)F
C9H10ClF3N2O3S2
null
null
methyl 2-(4-chloro-1H-pyrazol-1-yl)-2-(3,3,3-trifluoropropanesulfonyl)ethanethioate
null
null
null
InChI=1S/C27H25BrF2O3S/c1-4-15-5-6-17(16-7-9-18(10-8-16)33-26(29)30)13-19(15)24-21(31)14-20(25(24)32)27(2,3)22-11-12-23(28)34-22/h5-13,20,24,26H,4,14H2,1-3H3
BNPMIACZPIYZRH-UHFFFAOYSA-N
CCC1=C(C=C(C=C1)C1=CC=C(OC(F)F)C=C1)C1C(=O)CC(C1=O)C(C)(C)C1=CC=C(Br)S1
C27H25BrF2O3S
null
null
4-[2-(5-bromothiophen-2-yl)propan-2-yl]-2-[4'-(difluoromethoxy)-4-ethyl-[1,1'-biphenyl]-3-yl]cyclopentane-1,3-dione
null
null
null
InChI=1S/C23H23N3O4S2/c1-30-22(27)12-9-20-17-24-23(31-20)25-13-15-26(16-14-25)32(28,29)21-10-7-19(8-11-21)18-5-3-2-4-6-18/h2-12,17H,13-16H2,1H3
BNPOXYPPKUQWOW-UHFFFAOYSA-N
COC(=O)C=CC1=CN=C(S1)N1CCN(CC1)[S](=O)(=O)C1=CC=C(C=C1)C1=CC=CC=C1
C23H23N3O4S2
null
null
methyl 3-[2-(4-{[1,1'-biphenyl]-4-sulfonyl}piperazin-1-yl)-1,3-thiazol-5-yl]prop-2-enoate
null
null
null
InChI=1S/C31H42N2O6/c1-6-14-37-21(5)30-29(31(35)36)25(22-12-13-26-27(16-22)39-19-38-26)17-32(30)18-28(34)33(23(7-2)8-3)24-11-9-10-20(4)15-24/h9-13,15-16,21,23,25,29-30H,6-8,14,17-19H2,1-5H3,(H,35,36)/t21-,25+,29+,30-/m0/s1
BNPRYESEVFRKCS-YWZIUSIVSA-N
[H][C@]1([C@H](C)OCCC)[C@@H]([C@H](CN1CC(=O)N(C(CC)CC)C1=CC(C)=CC=C1)C1=CC=C2OCOC2=C1)C(O)=O
C31H42N2O6
null
null
(2R,3R,4S)-4-(2H-1,3-benzodioxol-5-yl)-1-{[(3-methylphenyl)(pentan-3-yl)carbamoyl]methyl}-2-[(1S)-1-propoxyethyl]pyrrolidine-3-carboxylic acid
null
null
null
InChI=1S/5C16H28N8O4.2H2O4S/c5*1-19-16-22-10-13(17)20-8-21-14(10)24(16)15-12(26)11(25)9(28-15)7-23(2)5-3-4-6-27-18;2*1-5(2,3)4/h5*8-9,11-12,15,25-26H,3-7,18H2,1-2H3,(H,19,22)(H2,17,20,21);2*(H2,1,2,3,4)/t5*9-,11-,12-,15-;;/m11111../s1
BNPVNWHBTJXKHU-HRQDHPMMSA-N
CNC1=NC2=C(N)N=CN=C2N1[C@@H]1O[C@H](CN(C)CCCCON)[C@@H](O)[C@H]1O.CNC1=NC2=C(N)N=CN=C2N1[C@@H]1O[C@H](CN(C)CCCCON)[C@@H](O)[C@H]1O.CNC1=NC2=C(N)N=CN=C2N1[C@@H]1O[C@H](CN(C)CCCCON)[C@@H](O)[C@H]1O.CNC1=NC2=C(N)N=CN=C2N1[C@@H]1O[C@H](CN(C)CCCCON)[C@@H](O)[C@H]1O.CNC1=NC2=C(N)N=CN=C2N1[C@@H]1O[C@H](CN(C)CCCCON)[C@@H](O)[C@...
C80H144N40O28S2
null
null
pentakis((2R,3R,4S,5R)-2-[6-amino-8-(methylamino)-9H-purin-9-yl]-5-({[4-(aminooxy)butyl](methyl)amino}methyl)oxolane-3,4-diol); bis(sulfuric acid)
null
null
null
InChI=1S/C18H12Cl2F7NO3S/c1-2-5-32(29)13-8-28-7-11(20)14(13)15(17(24,25)31-15)9-3-4-12(10(19)6-9)30-18(26,27)16(21,22)23/h3-4,6-8H,2,5H2,1H3
BNQDWDBOPJKONU-UHFFFAOYSA-N
CCC[S](=O)C1=CN=CC(Cl)=C1C1(OC1(F)F)C1=CC(Cl)=C(OC(F)(F)C(F)(F)F)C=C1
C18H12Cl2F7NO3S
null
null
3-chloro-4-{2-[3-chloro-4-(1,1,2,2,2-pentafluoroethoxy)phenyl]-3,3-difluorooxiran-2-yl}-5-(propane-1-sulfinyl)pyridine
null
null
null
InChI=1S/C17H9BrFN5O3.Li/c18-11-6-14(10(17(26)27)5-12(11)19)21-16(25)13-1-2-15(23-22-13)24-4-3-9(7-20)8-24;/h1-6,8H,(H,21,25)(H,26,27);
BNQISTOTFTXEPT-UHFFFAOYSA-N
[Li].OC(=O)C1=C(NC(=O)C2=CC=C(N=N2)N2C=CC(=C2)C#N)C=C(Br)C(F)=C1
C17H9BrFLiN5O3
null
null
4-bromo-2-[6-(3-cyano-1H-pyrrol-1-yl)pyridazine-3-amido]-5-fluorobenzoic acid lithium
null
null
null
InChI=1S/C16H23NO2/c1-4-19-16(18)15-12(2)10-11-17(15)13(3)14-8-6-5-7-9-14/h5-9,12-13,15H,4,10-11H2,1-3H3/t12-,13+,15+/m0/s1
BNQJEVAPVOQCOQ-GZBFAFLISA-N
CCOC(=O)[C@H]1[C@H](CCN1[C@H](C)C2=CC=CC=C2)C
C16H23NO2
CCOC(=O)C1C(CCN1C(C)C2=CC=CC=C2)C
ethyl (2R,3S)-3-methyl-1-[(1R)-1-phenylethyl]pyrrolidine-2-carboxylate
ethyl (2R,3S)-3-methyl-1-[(1R)-1-phenylethyl]pyrrolidine-2-carboxylate
{"alternativeParents":["CHEMONTID:0004322","CHEMONTID:0002416","CHEMONTID:0003899","CHEMONTID:0003449","CHEMONTID:0002279","CHEMONTID:0002239","CHEMONTID:0001238","CHEMONTID:0001137","CHEMONTID:0004139","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0001831"],"directParent":"CHEMONTID:0000394","intermediateNodes":[...
null
null
InChI=1S/C62H48N2/c1-61(2)53-29-13-12-27-51(53)52-35-34-47(40-56(52)61)63(46-24-16-23-44(38-46)41-18-6-5-7-19-41)58-37-33-43-21-9-11-26-50(43)60(58)64-57-31-15-14-30-54(57)62(3,4)55-36-32-45(39-59(55)64)49-28-17-22-42-20-8-10-25-48(42)49/h5-40H,1-4H3
BNQLGPNIFQKKSP-UHFFFAOYSA-N
CC1(C2=C(C=C(C=C2)C3=CC=CC4=CC=CC=C43)N(C5=CC=CC=C51)C6=C(C=CC7=CC=CC=C76)N(C8=CC9=C(C=C8)C1=CC=CC=C1C9(C)C)C1=CC=CC(=C1)C1=CC=CC=C1)C
C62H48N2
CC1(C2=C(C=C(C=C2)C3=CC=CC4=CC=CC=C43)N(C5=CC=CC=C51)C6=C(C=CC7=CC=CC=C76)N(C8=CC9=C(C=C8)C1=CC=CC=C1C9(C)C)C1=CC=CC(=C1)C1=CC=CC=C1)C
N-[1-(9,9-dimethyl-3-naphthalen-1-ylacridin-10-yl)naphthalen-2-yl]-9,9-dimethyl-N-(3-phenylphenyl)fluoren-2-amine
N-{[1,1'-biphenyl]-3-yl}-N-{1-[9,9-dimethyl-3-(naphthalen-1-yl)-9,10-dihydroacridin-10-yl]naphthalen-2-yl}-9,9-dimethyl-9H-fluoren-2-amine
null
null
null
InChI=1S/C21H21F6NO/c1-3-5-6-7-12-8-14(20(22,23)24)18-16(9-12)28-17-11-13(29-4-2)10-15(19(17)18)21(25,26)27/h8-11,28H,3-7H2,1-2H3
BNQLTIAKCKSFQV-UHFFFAOYSA-N
CCCCCC1=CC(=C2C(NC3=CC(OCC)=CC(=C23)C(F)(F)F)=C1)C(F)(F)F
C21H21F6NO
null
null
2-ethoxy-7-pentyl-4,5-bis(trifluoromethyl)-9H-carbazole
null
null
null
InChI=1S/C27H28N2O4/c1-27(2,3)18-14-11-16(12-15-18)10-13-17-8-6-7-9-19(17)22-20-21(23(28-22)26(32)33-5)25(31)29(4)24(20)30/h6-9,11-12,14-15,20-23,28H,1-5H3/t20-,21+,22-,23-/m0/s1
BNQMLEJGNVJURP-BJESRGMDSA-N
[H][C@]12[C@H](N[C@@H](C3=C(C=CC=C3)C#CC3=CC=C(C=C3)C(C)(C)C)[C@@]1([H])C(=O)N(C)C2=O)C(=O)OC
C27H28N2O4
null
null
methyl (1S,3R,3aS,6aR)-3-{2-[2-(4-tert-butylphenyl)ethynyl]phenyl}-5-methyl-4,6-dioxo-octahydropyrrolo[3,4-c]pyrrole-1-carboxylate
null
null
null
InChI=1S/C63H44BNO2/c1-66-62-42-48(65(47-36-34-44(35-37-47)43-18-5-2-6-19-43)60-32-17-30-58-56-26-13-14-33-61(56)67-63(58)60)38-39-57(62)54-41-40-53(49-24-11-12-25-50(49)54)51-27-15-29-55-52(51)28-16-31-59(55)64(45-20-7-3-8-21-45)46-22-9-4-10-23-46/h2-42H,1H3
BNQQDBIWTQEYBR-UHFFFAOYSA-N
COC1=C(C=CC(=C1)N(C1=CC=C(C=C1)C1=CC=CC=C1)C1=C2OC3=CC=CC=C3C2=CC=C1)C1=CC=C(C2=CC=CC3=C2C=CC=C3B(C2=CC=CC=C2)C2=CC=CC=C2)C2=C1C=CC=C2
C63H44BNO2
null
null
N-{[1,1'-biphenyl]-4-yl}-N-{4-[5'-(diphenylboranyl)-[1,1'-binaphthalen]-4-yl]-3-methoxyphenyl}-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaen-6-amine
null
null
null
InChI=1S/C13H17BrClNO/c14-9-4-7-12(15)13(17)16-10-8-11-5-2-1-3-6-11/h1-3,5-6,12H,4,7-10H2,(H,16,17)
BNQVNSDBHUWKKG-UHFFFAOYSA-N
ClC(CCCBr)C(=O)NCCC1=CC=CC=C1
C13H17BrClNO
null
null
5-bromo-2-chloro-N-(2-phenylethyl)pentanamide
null
null
null
InChI=1S/C23H20N8.C2HF3O2/c1-14-3-2-4-19(27-14)23-16(11-26-30-23)17-5-6-18-20(28-17)9-15(10-25-18)21-13-31-8-7-24-12-22(31)29-21;3-2(4,5)1(6)7/h2-6,9-11,13,24H,7-8,12H2,1H3,(H,26,30);(H,6,7)
BNQXEPXKSLDHGV-UHFFFAOYSA-N
OC(=O)C(F)(F)F.CC1=NC(=CC=C1)C1=NNC=C1C1=NC2=C(C=C1)N=CC(=C2)C1=CN2CCNCC2=N1
C25H21F3N8O2
null
null
7-{5H,6H,7H,8H-imidazo[1,2-a]pyrazin-2-yl}-2-[3-(6-methylpyridin-2-yl)-1H-pyrazol-4-yl]-1,5-naphthyridine; trifluoroacetic acid
null
null
null
InChI=1S/C59H45N5/c1-3-13-40(14-4-1)41-23-25-43(26-24-41)57-60-56(42-15-5-2-6-16-42)61-58(62-57)64-51-22-12-10-20-49(51)53-52-48-19-9-11-21-50(48)63(54(52)46-17-7-8-18-47(46)55(53)64)45-29-27-44(28-30-45)59-34-37-31-38(35-59)33-39(32-37)36-59/h1-30,37-39H,31-36H2
BNQYSARJNLDCHV-UHFFFAOYSA-N
C1C2CC3CC1CC(C2)(C3)C1=CC=C(C=C1)N1C2=CC=CC=C2C2=C1C1=CC=CC=C1C1=C2C2=CC=CC=C2N1C1=NC(=NC(=N1)C1=CC=C(C=C1)C1=CC=CC=C1)C1=CC=CC=C1
C59H45N5
null
null
9-[4-(adamantan-1-yl)phenyl]-18-(4-{[1,1'-biphenyl]-4-yl}-6-phenyl-1,3,5-triazin-2-yl)-9,18-diazahexacyclo[15.7.0.0²,¹⁰.0³,⁸.0¹¹,¹⁶.0¹⁹,²⁴]tetracosa-1(17),2(10),3,5,7,11,13,15,19,21,23-undecaene
null
null
null
InChI=1S/Cr.2NO3.NO2.5H3N/c;2*2-1(3)4;2-1-3;;;;;/h;;;;5*1H3/q+3;3*-1;;;;;
BNRARMYGWFOIKL-UHFFFAOYSA-N
[O-][N](=O)=O.[O-][N](=O)=O.[NH3][Cr+3]([NH3])([NH3])([NH3])([NH3])[N-](=O)=O
CrH15N8O8
null
null
null
null
null
null
InChI=1S/C18H16F3N5O/c1-8(13-6-11-5-10(7-22)3-4-12(11)15(13)27)24-17-25-9(2)14(16(23)26-17)18(19,20)21/h3-5,8,13H,6H2,1-2H3,(H3,23,24,25,26)
BNRDZWUYJMBWDG-UHFFFAOYSA-N
CC(NC1=NC(N)=C(C(C)=N1)C(F)(F)F)C1CC2=CC(=CC=C2C1=O)C#N
C18H16F3N5O
null
null
2-(1-{[4-amino-6-methyl-5-(trifluoromethyl)pyrimidin-2-yl]amino}ethyl)-1-oxo-2,3-dihydro-1H-indene-5-carbonitrile
null
null
null
InChI=1S/C35H38N2O6/c1-32(2)21-42-17-16-37(32)33(14-15-33)30-28(23-8-6-5-7-9-23)35(24-12-10-22(20-36)11-13-24)34(39,31(30)38)29-26(41-4)18-25(40-3)19-27(29)43-35/h5-13,18-19,28,30-31,38-39H,14-17,21H2,1-4H3/t28-,30-,31-,34+,35+/m1/s1
BNRLPZAQKHDNCU-XIECRBSWSA-N
COC1=CC(OC)=C2C(O[C@]3([C@@H]([C@H]([C@@H](O)[C@@]23O)C2(CC2)N2CCOCC2(C)C)C2=CC=CC=C2)C2=CC=C(C=C2)C#N)=C1
C35H38N2O6
COC1=CC(OC)=C2C(OC3(C(C(C(O)C23O)C2(CC2)N2CCOCC2(C)C)C2=CC=CC=C2)C2=CC=C(C=C2)C#N)=C1
null
4-[(2S,3R,4S,5S,6R)-4-[1-(3,3-dimethylmorpholin-4-yl)cyclopropyl]-2,3-dihydroxy-10,12-dimethoxy-5-phenyl-7-oxatricyclo[6.4.0.0²,⁶]dodeca-1(12),8,10-trien-6-yl]benzonitrile
null
null
null
InChI=1S/C23H24O11/c1-8-6-10-14(18(28)13-9(15(10)25)4-5-11(31-2)16(13)26)22(32-3)21(8)34-23-20(30)19(29)17(27)12(7-24)33-23/h4-6,12,17,19-20,23-24,26-27,29-30H,7H2,1-3H3/t12-,17-,19+,20-,23+/m1/s1
BNRPCUOCSHHDQV-UGPQOXGSSA-N
CC1=CC2=C(C(=C1O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)OC)C(=O)C4=C(C2=O)C=CC(=C4O)OC
C23H24O11
CC1=CC2=C(C(=C1OC3C(C(C(C(O3)CO)O)O)O)OC)C(=O)C4=C(C2=O)C=CC(=C4O)OC
8-hydroxy-1,7-dimethoxy-3-methyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracene-9,10-dione
8-hydroxy-1,7-dimethoxy-3-methyl-2-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-9,10-dihydroanthracene-9,10-dione
null
null
null
InChI=1S/C25H20ClN3O/c1-30-25-28-23-20(19-13-10-16(15-27)14-21(19)26)8-5-9-22(23)29(25)24(18-11-12-18)17-6-3-2-4-7-17/h2-10,13-14,18,24H,11-12H2,1H3
BJCNXNSJYJCOQF-UHFFFAOYSA-N
COC1=NC2=C(C=CC=C2N1C(C1CC1)C1=CC=CC=C1)C1=C(Cl)C=C(C=C1)C#N
C25H20ClN3O
null
null
3-chloro-4-{1-[cyclopropyl(phenyl)methyl]-2-methoxy-1H-1,3-benzodiazol-4-yl}benzonitrile
null
null
null
InChI=1S/C22H22ClFO3/c1-4-16(10-15-6-5-7-20(24)11-15)17-8-9-21(23)18(12-17)13-19(14-26-2)22(25)27-3/h5-12,14H,4,13H2,1-3H3/b16-10+,19-14-
BJCOZPHXQPEZKV-JBWJXMLMSA-N
CC\C(=C/C1=CC(F)=CC=C1)C1=CC(C\C(=C\OC)C(=O)OC)=C(Cl)C=C1
C22H22ClFO3
null
null
methyl (2Z)-2-({2-chloro-5-[(1E)-1-(3-fluorophenyl)but-1-en-2-yl]phenyl}methyl)-3-methoxyprop-2-enoate
null
null
null
InChI=1S/C14H16N.H2O/c1-15(2,13-9-5-3-6-10-13)14-11-7-4-8-12-14;/h3-12H,1-2H3;1H2/q+1;/p-1
BJCPQBMZYYGEPJ-UHFFFAOYSA-M
C[N+](C)(C1=CC=CC=C1)C2=CC=CC=C2.[OH-]
C14H17NO
C[N+](C)(C1=CC=CC=C1)C2=CC=CC=C2.[OH-]
dimethyl(diphenyl)azanium hydroxide
N,N-dimethyl-N-phenylanilinium hydroxide
{"alternativeParents":["CHEMONTID:0003865","CHEMONTID:0000463","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0002449","CHEMONTID:0003609"],"directParent":"CHEMONTID:0000284","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecularFramework":"Aromatic homomonocyclic compounds","subclass":"CHEMONTID:0000284",...
{"ca":1,"cn":2,"ep":7,"gb":3,"jp":11,"sg":1,"us":33,"wo":5}
null
InChI=1S/C19H13Cl3F3N3OS/c1-8-15(16(28-18(30)26-8)9-2-4-11(20)12(21)6-9)17(29)27-14-5-3-10(7-13(14)22)19(23,24)25/h2-7,16H,1H3,(H,27,29)(H2,26,28,30)
BJCPQXOGSCTNLX-UHFFFAOYSA-N
CC1=C(C(NC(=S)N1)C1=CC(Cl)=C(Cl)C=C1)C(=O)NC1=C(Cl)C=C(C=C1)C(F)(F)F
C19H13Cl3F3N3OS
null
null
N-[2-chloro-4-(trifluoromethyl)phenyl]-4-(3,4-dichlorophenyl)-6-methyl-2-sulfanylidene-1,2,3,4-tetrahydropyrimidine-5-carboxamide
null
null
null
InChI=1S/C10H17ClO/c1-2-3-7-10(12)8-5-4-6-9-11/h10,12H,2-4,6-7,9H2,1H3/t10-/m1/s1
BJCRAOKTHLPQMI-SNVBAGLBSA-N
CCCC[C@@H](O)C#CCCCCl
C10H17ClO
CCCCC(C#CCCCCl)O
(5R)-10-chlorodec-6-yn-5-ol
(5R)-10-chlorodec-6-yn-5-ol
{"alternativeparents":["CHEMONTID:0001516","CHEMONTID:0004150","CHEMONTID:0001026"],"class":"CHEMONTID:0000323","directparent":"CHEMONTID:0001661","intermediatenodes":[],"kingdom":"CHEMONTID:0000000","molecularframework":"Aliphatic acyclic compounds","subclass":"CHEMONTID:0000129","substituents":["Secondary alcohol","H...
null
null
InChI=1S/C27H29N5O5S2/c1-27(2,3)37-26(33)30-24-22-23(17-10-12-19(13-11-17)36-18-8-6-5-7-9-18)31-32(25(22)29-16-28-24)14-21-20(35-4)15-38-39(21)34/h5-13,16,20-21H,14-15H2,1-4H3,(H,28,29,30,33)
BJCYBCGNDYRWLD-UHFFFAOYSA-N
COC1CS[S](=O)C1CN1N=C(C2=C(NC(=O)OC(C)(C)C)N=CN=C12)C1=CC=C(OC2=CC=CC=C2)C=C1
C27H29N5O5S2
COC1CSS(=O)C1CN1N=C(C2=C(NC(=O)OC(C)(C)C)N=CN=C12)C1=CC=C(OC2=CC=CC=C2)C=C1
null
tert-butyl N-{1-[(4-methoxy-1-oxo-1λ⁴,2-dithiolan-5-yl)methyl]-3-(4-phenoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl}carbamate
null
null
null
InChI=1S/C19H12N4O7/c1-10-8-13(17-18(24)12-4-2-3-5-16(12)30-19(17)25)20-21(10)14-7-6-11(22(26)27)9-15(14)23(28)29/h2-9,24H,1H3
BJDAPJXUCKHQJU-UHFFFAOYSA-N
CC1=CC(=NN1C1=C(C=C(C=C1)[N](=O)=O)[N](=O)=O)C1=C(O)C2=CC=CC=C2OC1=O
C19H12N4O7
null
null
3-[1-(2,4-dinitrophenyl)-5-methyl-1H-pyrazol-3-yl]-4-hydroxy-2H-chromen-2-one
null
null
null
InChI=1S/C20H15FN6O3S/c1-4-12-9-10-15(21)17(27-20(28)26(2)24-25-27)14(12)11-30-19-23-22-18(31-19)13-7-5-6-8-16(13)29-3/h1,5-10H,11H2,2-3H3
BJDDCDZJQFGPHA-UHFFFAOYSA-N
COC1=C(C=CC=C1)C1=NN=C(OCC2=C(N3N=NN(C)C3=O)C(F)=CC=C2C#C)S1
C20H15FN6O3S
null
null
1-[3-ethynyl-6-fluoro-2-({[5-(2-methoxyphenyl)-1,3,4-thiadiazol-2-yl]oxy}methyl)phenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C22H20FN5O3/c1-11-16(17-18(28-22(2)5-6-22)25-10-26-21(17)31-11)20(30)24-9-13-7-12-3-4-14(23)8-15(12)27-19(13)29/h3-4,7-8,10H,5-6,9H2,1-2H3,(H,24,30)(H,27,29)(H,25,26,28)
BJDIDVVNELWCRN-UHFFFAOYSA-N
CC1=C(C2=C(N=CN=C2O1)NC3(CC3)C)C(=O)NCC4=CC5=C(C=C(C=C5)F)NC4=O
C22H20FN5O3
CC1=C(C2=C(N=CN=C2O1)NC3(CC3)C)C(=O)NCC4=CC5=C(C=C(C=C5)F)NC4=O
N-[(7-fluoro-2-oxo-1H-quinolin-3-yl)methyl]-6-methyl-4-[(1-methylcyclopropyl)amino]furo[2,3-d]pyrimidine-5-carboxamide
N-[(7-fluoro-2-oxo-1,2-dihydroquinolin-3-yl)methyl]-6-methyl-4-[(1-methylcyclopropyl)amino]furo[2,3-d]pyrimidine-5-carboxamide
null
null
null
InChI=1S/C29H21F5O10/c1-38-17-3-10(19-11-5-15-16(43-9-42-15)6-12(11)26(35)13-7-40-28(36)20(13)19)4-18(39-2)27(17)44-29(37)41-8-14-21(30)23(32)25(34)24(33)22(14)31/h3-6,13,19-20,26,35H,7-9H2,1-2H3/t13-,19+,20-,26+/m0/s1
BJDIEUUBEWEOLV-DKXDUDIOSA-N
[H][C@]12COC(=O)[C@]1([H])[C@H](C1=CC(OC)=C(OC(=O)OCC3=C(F)C(F)=C(F)C(F)=C3F)C(OC)=C1)C1=CC3=C(OCO3)C=C1[C@H]2O
C29H21F5O10
[H]C12COC(=O)C1([H])C(C1=CC(OC)=C(OC(=O)OCC3=C(F)C(F)=C(F)C(F)=C3F)C(OC)=C1)C1=CC3=C(OCO3)C=C1C2O
null
4-[(10R,11R,15R,16S)-16-hydroxy-12-oxo-4,6,13-trioxatetracyclo[7.7.0.0³,⁷.0¹¹,¹⁵]hexadeca-1,3(7),8-trien-10-yl]-2,6-dimethoxyphenyl (2,3,4,5,6-pentafluorophenyl)methyl carbonate
null
null
null
InChI=1S/C14H15ClF6N2O2S/c1-8(12(2,15)26(24,25)5-4-13(16,17)18)10-6-9(7-22)11(23(10)3)14(19,20)21/h6,8H,4-5H2,1-3H3
BJDOYONSLIMNKU-UHFFFAOYSA-N
CC(C1=CC(C#N)=C(N1C)C(F)(F)F)C(C)(Cl)[S](=O)(=O)CCC(F)(F)F
C14H15ClF6N2O2S
null
null
5-[3-chloro-3-(3,3,3-trifluoropropanesulfonyl)butan-2-yl]-1-methyl-2-(trifluoromethyl)-1H-pyrrole-3-carbonitrile
null
null
null
InChI=1S/C15H18F9N3S2/c1-4-10(9-7-25-27(8-9)15(22,23)24)13(18,11(28)26(2)3)29-6-5-12(16,17)14(19,20)21/h7-8,10H,4-6H2,1-3H3
BJDPFGBQXLJEQR-UHFFFAOYSA-N
CCC(C1=CN(N=C1)C(F)(F)F)C(F)(SCCC(F)(F)C(F)(F)F)C(=S)N(C)C
C15H18F9N3S2
null
null
2-fluoro-N,N-dimethyl-2-[(3,3,4,4,4-pentafluorobutyl)sulfanyl]-3-[1-(trifluoromethyl)-1H-pyrazol-4-yl]pentanethioamide
null
null
null
InChI=1S/C12H10N2/c1-8-13-7-11-10-5-3-2-4-9(10)6-12(11)14-8/h2-5,7H,6H2,1H3
BJDSRCZFZOYBSU-UHFFFAOYSA-N
CC1=NC=C2C(CC3=CC=CC=C23)=N1
C12H10N2
CC1=NC=C2C(=N1)CC3=CC=CC=C32
2-methyl-9H-indeno[2,1-d]pyrimidine
2-methyl-9H-indeno[2,1-d]pyrimidine
{"alternativeParents":["CHEMONTID:0002448","CHEMONTID:0004144","CHEMONTID:0004139","CHEMONTID:0000278","CHEMONTID:0004150"],"directParent":"CHEMONTID:0000075","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecularFramework":"Aromatic heteropolycyclic compounds","subclass":"CHEMONTID:0000075","substituents":["B...
{"us":1}
null
InChI=1S/C18H14F9N3O5S/c1-7(2)30-15(32)11(10(36-3)6-28-30)14(31)29-8-4-5-9(33-16(19,20)21)13(35-18(25,26)27)12(8)34-17(22,23)24/h4-7H,1-3H3,(H,29,31)
BJDUCFLWMGPZLN-UHFFFAOYSA-N
CSC1=C(C(=O)NC2=CC=C(OC(F)(F)F)C(OC(F)(F)F)=C2OC(F)(F)F)C(=O)N(N=C1)C(C)C
C18H14F9N3O5S
null
null
5-(methylsulfanyl)-3-oxo-2-(propan-2-yl)-N-[2,3,4-tris(trifluoromethoxy)phenyl]-2,3-dihydropyridazine-4-carboxamide
null
null
null
InChI=1S/C17H12F2IN5O3S/c1-2-29(27,28)17-15(23-13-6-12(20)21-8-24(13)17)25-16(26)11-5-9(14(18)19)3-4-10(11)7-22-25/h3-8,14H,2H2,1H3
BJDVXTZBSGFJHF-UHFFFAOYSA-N
CC[S](=O)(=O)C1=C(N=C2C=C(I)N=CN12)N1N=CC2=CC=C(C=C2C1=O)C(F)F
C17H12F2IN5O3S
null
null
7-(difluoromethyl)-2-[3-(ethanesulfonyl)-7-iodoimidazo[1,2-c]pyrimidin-2-yl]-1,2-dihydrophthalazin-1-one
null
null
null
InChI=1S/C23H34O4/c1-13(21(26)27-4)16-5-6-17-15-12-20(25)19-11-14(24)7-9-23(19,3)18(15)8-10-22(16,17)2/h12-14,16-19,24H,5-11H2,1-4H3/t13-,14-,16+,17-,18-,19+,22+,23+/m0/s1
BJDXGGFYWCOUSQ-SBYHAOQNSA-N
[H][C@@]1(CC[C@@]2([H])C3=CC(=O)[C@@]4([H])C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)C(=O)OC
C23H34O4
[H]C1(CCC2([H])C3=CC(=O)C4([H])CC(O)CCC4(C)C3([H])CCC12C)C(C)C(=O)OC
null
methyl (2S)-2-[(1R,3aR,5aS,7S,9aR,9bR,11aR)-7-hydroxy-9a,11a-dimethyl-5-oxo-1H,2H,3H,3aH,5H,5aH,6H,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-1-yl]propanoate
null
null
null
InChI=1S/C7H11Cl3N2O2.2C2HF3O2/c8-7(9,10)4-14-6(13)5-2-1-3-11-12-5;2*3-2(4,5)1(6)7/h5,11-12H,1-4H2;2*(H,6,7)/t5-;;/m0../s1
BJDXTNUVHBWRJX-XRIGFGBMSA-N
C1C[C@H](NNC1)C(=O)OCC(Cl)(Cl)Cl.C(=O)(C(F)(F)F)O.C(=O)(C(F)(F)F)O
C11H13Cl3F6N2O6
C1CC(NNC1)C(=O)OCC(Cl)(Cl)Cl.C(=O)(C(F)(F)F)O.C(=O)(C(F)(F)F)O
2,2,2-trichloroethyl (3S)-diazinane-3-carboxylate;bis(2,2,2-trifluoroacetic acid)
2,2,2-trichloroethyl (3S)-1,2-diazinane-3-carboxylate; bis(trifluoroacetic acid)
null
null
null
InChI=1S/C22H24Cl2N2O3S/c1-4-30-8-7-29-21(27)11-17(18-10-16(23)5-6-20(18)24)19(12-25)15-9-14(2)22(28-3)26-13-15/h5-6,9-10,13,17,19H,4,7-8,11H2,1-3H3/t17-,19-/m1/s1
BJDYEWUMFRNKET-NJPLCYPESA-N
CCSCCOC(=O)C[C@@H]([C@H](C#N)C1=CN=C(OC)C(C)=C1)C1=C(Cl)C=CC(Cl)=C1
C22H24Cl2N2O3S
null
null
2-(ethylsulfanyl)ethyl (3S,4S)-4-cyano-3-(2,5-dichlorophenyl)-4-(6-methoxy-5-methylpyridin-3-yl)butanoate
null
null
null
InChI=1S/C12H13N3O2/c1-2-17-12(16)10-8-11(15-14-10)13-9-6-4-3-5-7-9/h3-8H,2H2,1H3,(H2,13,14,15)
BJEARQFVBGSDKK-UHFFFAOYSA-N
CCOC(=O)C1=CC(=NN1)NC2=CC=CC=C2
C12H13N3O2
CCOC(=O)C1=CC(=NN1)NC2=CC=CC=C2
ethyl 3-anilino-1H-pyrazole-5-carboxylate
ethyl 5-(phenylamino)-1H-pyrazole-3-carboxylate
{"alternativeParents":["CHEMONTID:0000284","CHEMONTID:0003886","CHEMONTID:0004144","CHEMONTID:0001238","CHEMONTID:0000347","CHEMONTID:0002451","CHEMONTID:0004139","CHEMONTID:0000323","CHEMONTID:0003940","CHEMONTID:0004150"],"directParent":"CHEMONTID:0002350","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecul...
null
null
InChI=1S/C21H19F2N5O3/c1-30-16-8-13(9-17(31-2)19(16)28-12-14(10-24)11-27-28)5-7-26-21(29)15-4-3-6-25-18(15)20(22)23/h3-4,6,8-9,11-12,20H,5,7H2,1-2H3,(H,26,29)
BJEIREROIHSSOP-UHFFFAOYSA-N
COC1=CC(CCNC(=O)C2=C(N=CC=C2)C(F)F)=CC(OC)=C1N1C=C(C=N1)C#N
C21H19F2N5O3
null
null
N-{2-[4-(4-cyano-1H-pyrazol-1-yl)-3,5-dimethoxyphenyl]ethyl}-2-(difluoromethyl)pyridine-3-carboxamide
null
null
null
InChI=1S/C19H17F3N2O3/c1-10-14(27-3)9-8-13(17(10)25)16-15(18(24-23-16)19(20,21)22)11-4-6-12(26-2)7-5-11/h4-9,25H,1-3H3,(H,23,24)
BJEKZQCEUOWSCS-UHFFFAOYSA-N
CC1=C(C=CC(=C1O)C2=NNC(=C2C3=CC=C(C=C3)OC)C(F)(F)F)OC
C19H17F3N2O3
CC1=C(C=CC(=C1O)C2=NNC(=C2C3=CC=C(C=C3)OC)C(F)(F)F)OC
3-methoxy-6-[4-(4-methoxyphenyl)-5-(trifluoromethyl)-1H-pyrazol-3-yl]-2-methylphenol
3-methoxy-6-[4-(4-methoxyphenyl)-5-(trifluoromethyl)-1H-pyrazol-3-yl]-2-methylphenol
null
null
null
InChI=1S/C22H18O5S/c1-26-20-12-21(27-2)18(17-9-10-28-13-17)11-16(20)7-8-19(23)14-3-5-15(6-4-14)22(24)25/h3-13H,1-2H3,(H,24,25)/b8-7+
BJEMFAXEBMEXDV-BQYQJAHWSA-N
COC1=CC(OC)=C(C=C1\C=C\C(=O)C1=CC=C(C=C1)C(O)=O)C1=CSC=C1
C22H18O5S
COc1cc(OC)c(-c2ccsc2)cc1/C=C/C(=O)c1ccc(C(=O)O)cc1
4-[(E)-3-(2,4-dimethoxy-5-thiophen-3-ylphenyl)prop-2-enoyl]benzoic acid
4-[(2E)-3-[2,4-dimethoxy-5-(thiophen-3-yl)phenyl]prop-2-enoyl]benzoic acid
{"alternativeParents":["CHEMONTID:0000476","CHEMONTID:0004111","CHEMONTID:0002565","CHEMONTID:0000037","CHEMONTID:0000321","CHEMONTID:0003670","CHEMONTID:0000138","CHEMONTID:0004742","CHEMONTID:0000128","CHEMONTID:0004144","CHEMONTID:0001363","CHEMONTID:0000097","CHEMONTID:0000275","CHEMONTID:0001205","CHEMONTID:000394...
null
null
InChI=1S/C26H32N6O3/c1-16-14-19(31-18(3)17(2)24(27-31)26(4,5)6)12-13-22(16)35-15-20-21(10-9-11-23(20)34-8)32-25(33)30(7)28-29-32/h9-14H,15H2,1-8H3
BJEPGKALBJIOGW-UHFFFAOYSA-N
COC1=CC=CC(N2N=NN(C)C2=O)=C1COC1=C(C)C=C(C=C1)N1N=C(C(C)=C1C)C(C)(C)C
C26H32N6O3
null
null
1-(2-{[4-(3-tert-butyl-4,5-dimethyl-1H-pyrazol-1-yl)-2-methylphenoxy]methyl}-3-methoxyphenyl)-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C14H16N2O2/c1-11(8-14(17)18-2)13(9-15)16-10-12-6-4-3-5-7-12/h3-7,10-11,13H,8H2,1-2H3/t11-,13+/m0/s1
BJEPTNUIJGOPDX-WCQYABFASA-N
COC(=O)C[C@H](C)[C@H](N=CC1=CC=CC=C1)C#N
C14H16N2O2
null
null
methyl (3S,4S)-4-cyano-3-methyl-4-[(phenylmethylidene)amino]butanoate
null
null
null
InChI=1S/C21H24F3N5O3S/c1-6-29-10-25-19(28-29)14-9-15(31-4)13(8-16(14)32-5)7-11(2)26-20(30)17-18(21(22,23)24)27-12(3)33-17/h8-11H,6-7H2,1-5H3,(H,26,30)
BJERCTCOHNJGQK-UHFFFAOYSA-N
CCN1C=NC(=N1)C1=C(OC)C=C(CC(C)NC(=O)C2=C(N=C(C)S2)C(F)(F)F)C(OC)=C1
C21H24F3N5O3S
null
null
N-{1-[4-(1-ethyl-1H-1,2,4-triazol-3-yl)-2,5-dimethoxyphenyl]propan-2-yl}-2-methyl-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide
null
null
null
InChI=1S/C20H20ClNO4/c1-12-7-15(9-17-19(12)16(23)10-20(2,3)26-17)25-11-18(24)22-14-6-4-5-13(21)8-14/h4-9H,10-11H2,1-3H3,(H,22,24)
BJESWTREDSGLMV-UHFFFAOYSA-N
CC1=C2C(=O)CC(C)(C)OC2=CC(OCC(=O)NC2=CC(Cl)=CC=C2)=C1
C20H20ClNO4
null
null
N-(3-chlorophenyl)-2-[(2,2,5-trimethyl-4-oxo-3,4-dihydro-2H-1-benzopyran-7-yl)oxy]acetamide
null
null
null
InChI=1S/C18H13F3N2O4S/c1-2-9-25-16(24)12-5-3-11(4-6-12)10-26-14-8-7-13(28-14)15-22-17(27-23-15)18(19,20)21/h2-8H,1,9-10H2
BJEUXMUSUIZJBW-UHFFFAOYSA-N
FC(F)(F)C1=NC(=NO1)C1=CC=C(OCC2=CC=C(C=C2)C(=O)OCC=C)S1
C18H13F3N2O4S
null
null
prop-2-en-1-yl 4-[({5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]thiophen-2-yl}oxy)methyl]benzoate
null
null
null
InChI=1S/C19H14ClF3N2O3/c20-14-2-1-10(5-16(14)22)13(7-24)12(6-17(26)28-11-8-27-9-11)18-15(21)3-4-25-19(18)23/h1-5,11-13H,6,8-9H2/t12-,13-/m0/s1
BJEWJYKUZRBWID-STQMWFEESA-N
FC1=CC=NC(F)=C1[C@@H](CC(=O)OC1COC1)[C@@H](C#N)C1=CC(F)=C(Cl)C=C1
C19H14ClF3N2O3
null
null
oxetan-3-yl (3S,4R)-4-(4-chloro-3-fluorophenyl)-4-cyano-3-(2,4-difluoropyridin-3-yl)butanoate
null
null
null
InChI=1S/C23H17Cl5N4O2/c1-32(18-4-2-3-7-29-18)31-21(33)16-11-15(5-6-17(16)26)30-22(34)20-19(23(20,27)28)12-8-13(24)10-14(25)9-12/h2-11,19-20H,1H3,(H,30,34)(H,31,33)/t19-,20+/m0/s1
BJEWKKMWUOXNJD-MYKRFBFLSA-N
CN(NC(=O)C1=C(Cl)C=CC(NC(=O)[C@H]2[C@H](C3=CC(Cl)=CC(Cl)=C3)C2(Cl)Cl)=C1)C1=CC=CC=N1
C23H17Cl5N4O2
null
null
(1R,3R)-2,2-dichloro-N-{4-chloro-3-[N'-methyl-N'-(pyridin-2-yl)hydrazinecarbonyl]phenyl}-3-(3,5-dichlorophenyl)cyclopropane-1-carboxamide
null
null
null
InChI=1S/C24H19N3O3/c28-23-20-13-19(30-16-18-9-5-2-6-10-18)11-12-22(20)25-15-21(23)24(29)27-26-14-17-7-3-1-4-8-17/h1-15H,16H2,(H,25,28)(H,27,29)
BJEYHFTXFSLLEQ-UHFFFAOYSA-N
O=C(NN=CC1=CC=CC=C1)C1=CNC2=CC=C(OCC3=CC=CC=C3)C=C2C1=O
C24H19N3O3
null
null
6-(benzyloxy)-4-oxo-N'-(phenylmethylidene)-1,4-dihydroquinoline-3-carbohydrazide
null
null
null
InChI=1S/C19H27NO3S/c1-4-14-15-10-13(21)6-7-16(15)19-9-5-8-18(2,17(14)19)11-20(12-19)24(3,22)23/h4,10,14,16-17H,1,5-9,11-12H2,2-3H3/t14-,16-,17-,18+,19-/m1/s1
BJFASUXCCDMSPD-CRIRWZFSSA-N
[H][C@@]12CCC(=O)C=C1[C@@H](C=C)[C@@]1([H])[C@@]22CCC[C@@]1(C)CN(C2)[S](C)(=O)=O
C19H27NO3S
[H]C12CCC(=O)C=C1C(C=C)C1([H])C22CCCC1(C)CN(C2)S(C)(=O)=O
null
(1R,2R,8S,9R,10R)-8-ethenyl-12-methanesulfonyl-10-methyl-12-azatetracyclo[8.3.3.0¹,⁹.0²,⁷]hexadec-6-en-5-one
null
null
null