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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/C64H111N13O13/c1-15-41(14)54(77-55(80)43(66)27-35(2)3)63(88)71-45(24-25-52(67)78)58(83)74-48(30-38(8)9)60(85)70-44(23-19-20-26-65)57(82)73-49(31-39(10)11)61(86)72-46(28-36(4)5)56(81)68-34-53(79)69-47(29-37(6)7)59(84)75-50(33-42-21-17-16-18-22-42)62(87)76-51(64(89)90)32-40(12)13/h16-18,21-22,35-41,43-51,54H,15,...
AWDAGWASEJYKMO-NLLZKDBYSA-N
CC[C@H](C)[C@H](NC(=O)[C@@H](N)CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CC(C)C)C(O)=O
C64H111N13O13
null
null
(2S)-2-[(2S)-2-[(2S)-2-{2-[(2S)-2-[(2S)-2-[(2S)-6-amino-2-[(2S)-2-[(2S)-2-[(2S,3S)-2-[(2S)-2-amino-4-methylpentanamido]-3-methylpentanamido]-4-carbamoylbutanamido]-4-methylpentanamido]hexanamido]-4-methylpentanamido]-4-methylpentanamido]acetamido}-4-methylpentanamido]-3-phenylpropanamido]-4-methylpentanoic acid
null
null
null
InChI=1S/C23H20F2N4O4/c24-22(25)32-18-4-2-1-3-15(18)17-11-19(29-28-17)27-20(30)13-5-8-23(9-6-13)16-12-26-10-7-14(16)21(31)33-23/h1-4,7,10-13,22H,5-6,8-9H2,(H2,27,28,29,30)/t13-,23-
AWDANAPJVQSGMI-WXHQJSEUSA-N
FC(F)OC1=C(C=CC=C1)C1=CC(NC(=O)[C@H]2CC[C@@]3(CC2)OC(=O)C2=CC=NC=C32)=NN1
C23H20F2N4O4
FC(F)OC1=C(C=CC=C1)C1=CC(NC(=O)C2CCC3(CC2)OC(=O)C2=CC=NC=C32)=NN1
null
(1r,4r)-N-{5-[2-(difluoromethoxy)phenyl]-1H-pyrazol-3-yl}-1'-oxo-1'H-spiro[cyclohexane-1,3'-furo[3,4-c]pyridine]-4-carboxamide
null
null
null
InChI=1S/C12H12O/c1-3-11(9-10(2)13)12-7-5-4-6-8-12/h1,4-8,11H,9H2,2H3/t11-/m0/s1
AWDHLVQGWKRWOW-NSHDSACASA-N
CC(=O)C[C@H](C#C)C1=CC=CC=C1
C12H12O
CC(=O)CC(C#C)C1=CC=CC=C1
(4R)-4-phenylhex-5-yn-2-one
(4R)-4-phenylhex-5-yn-2-one
null
null
null
InChI=1S/C17H13ClF6N2S/c1-2-5-27-14-9-25-8-12(18)11(14)7-13(19)10-3-4-26-15(6-10)16(20,21)17(22,23)24/h3-4,6-9H,2,5H2,1H3
AWDILNWUMHKIFZ-UHFFFAOYSA-N
CCCSC1=CN=CC(Cl)=C1C=C(F)C1=CC=NC(=C1)C(F)(F)C(F)(F)F
C17H13ClF6N2S
null
null
3-chloro-4-{2-fluoro-2-[2-(1,1,2,2,2-pentafluoroethyl)pyridin-4-yl]ethenyl}-5-(propylsulfanyl)pyridine
null
null
null
InChI=1S/C19H35N5O2/c1-7-23(8-2)19(25)15(4)18-10-9-17(26-18)11-14(3)24-13-16(20-21-24)12-22(5)6/h13-15,17-18H,7-12H2,1-6H3/t14-,15-,17+,18-/m1/s1
AWDJZQWHCUVTBQ-XYVMCAHJSA-N
[H][C@@]1(CC[C@@H](C[C@@H](C)N2C=C(CN(C)C)N=N2)O1)[C@@H](C)C(=O)N(CC)CC
C19H35N5O2
null
null
(2R)-2-[(2R,5S)-5-[(2R)-2-{4-[(dimethylamino)methyl]-1H-1,2,3-triazol-1-yl}propyl]oxolan-2-yl]-N,N-diethylpropanamide
null
null
null
InChI=1S/C17H22N2O2/c20-16(18-10-4-5-11-18)15(14-8-2-1-3-9-14)17(21)19-12-6-7-13-19/h1-3,8-9,15H,4-7,10-13H2
AWDPOFYRNQFKIB-UHFFFAOYSA-N
C1CCN(C1)C(=O)C(C2=CC=CC=C2)C(=O)N3CCCC3
C17H22N2O2
C1CCN(C1)C(=O)C(C2=CC=CC=C2)C(=O)N3CCCC3
2-phenyl-1,3-dipyrrolidin-1-ylpropane-1,3-dione
2-phenyl-1,3-bis(pyrrolidin-1-yl)propane-1,3-dione
{"alternativeParents":["CHEMONTID:0003023","CHEMONTID:0000133","CHEMONTID:0001664","CHEMONTID:0004139","CHEMONTID:0000278","CHEMONTID:0003940","CHEMONTID:0004150"],"directParent":"CHEMONTID:0002363","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecularFramework":"Aromatic heteromonocyclic compounds","subclass...
null
null
InChI=1S/C17H22N4/c18-17-14-2-1-3-15-16(14)13(10-20-17)6-9-21(15)11-12-4-7-19-8-5-12/h1-3,10,12,19H,4-9,11H2,(H2,18,20)
AWDQHANPBLUDPO-UHFFFAOYSA-N
NC1=C2C=CC=C3N(CC4CCNCC4)CCC(C=N1)=C23
C17H22N4
null
null
2-[(piperidin-4-yl)methyl]-2,7-diazatricyclo[7.3.1.0⁵,¹³]trideca-1(12),5(13),6,8,10-pentaen-8-amine
null
null
null
InChI=1S/C14H23NO5/c1-7-19-12(17)10-8(2)15(9(3)11(10)16)13(18)20-14(4,5)6/h8-10H,7H2,1-6H3
AWDQJRRBSZHCBT-UHFFFAOYSA-N
CCOC(=O)C1C(C)N(C(C)C1=O)C(=O)OC(C)(C)C
C14H23NO5
null
null
1-tert-butyl 3-ethyl 2,5-dimethyl-4-oxopyrrolidine-1,3-dicarboxylate
null
null
null
InChI=1S/C28H26F2N8O3/c1-34-14-31-10-23(34)27-33-20-7-18(15-9-32-35(2)11-15)19(26(29)30)8-21(20)38(27)16-5-22-25(37(4)28(39)36(22)3)24(6-16)41-17-12-40-13-17/h5-11,14,17,26H,12-13H2,1-4H3
AWDQODRAEIDLTM-UHFFFAOYSA-N
CN1C=C(C=N1)C2=CC3=C(C=C2C(F)F)N(C(=N3)C4=CN=CN4C)C5=CC6=C(C(=C5)OC7COC7)N(C(=O)N6C)C
C28H26F2N8O3
CN1C=C(C=N1)C2=CC3=C(C=C2C(F)F)N(C(=N3)C4=CN=CN4C)C5=CC6=C(C(=C5)OC7COC7)N(C(=O)N6C)C
6-[6-(difluoromethyl)-2-(3-methylimidazol-4-yl)-5-(1-methylpyrazol-4-yl)benzimidazol-1-yl]-1,3-dimethyl-4-(oxetan-3-yloxy)benzimidazol-2-one
6-[6-(difluoromethyl)-2-(1-methyl-1H-imidazol-5-yl)-5-(1-methyl-1H-pyrazol-4-yl)-1H-1,3-benzodiazol-1-yl]-1,3-dimethyl-4-(oxetan-3-yloxy)-2,3-dihydro-1H-1,3-benzodiazol-2-one
null
null
null
InChI=1S/C60H104N20O27/c1-23(2)40(76-46(93)26(5)66-44(91)24(3)67-49(96)33(18-82)71-48(95)31(13-14-39(62)90)69-47(94)30(61)17-81)55(102)79-43(29(8)89)58(105)80-16-10-12-38(80)54(101)74-35(20-84)51(98)73-37(22-86)53(100)77-42(28(7)88)57(104)78-41(27(6)87)56(103)75-36(21-85)52(99)72-34(19-83)50(97)68-25(4)45(92)70-32(59(1...
AWDUOZUJJBCIMP-JWVMNKQASA-N
CC(C)[C@H](NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](N)CO)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(N)=N)C(O)=O
C60H104N20O27
null
null
(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S,3R)-2-[(2S,3R)-2-[(2S)-2-[(2S)-2-{[(2S)-1-[(2S,3R)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-amino-3-hydroxypropanamido]-4-carbamoylbutanamido]-3-hydroxypropanamido]propanamido]propanamido]-3-methylbutanamido]-3-hydroxybutanoyl]pyrrolidin-2-yl]formamido}-3-hydroxypropanamido]...
null
null
null
InChI=1S/C28H24Cl2N6O4S/c1-17(37)32-27(31)33-28(35-41(38,39)20-9-7-19(29)8-10-20)36-15-13-21(18-5-3-2-4-6-18)25(34-36)23-11-12-24(30)22-14-16-40-26(22)23/h2-12,14,16,21H,13,15H2,1H3,(H3,31,32,33,35,37)/t21-/m0/s1
AWDXPGORKPMRCY-NRFANRHFSA-N
CC(=O)N\C(N)=N\C(=N\[S](=O)(=O)C1=CC=C(Cl)C=C1)\N1CC[C@@H](C2=CC=CC=C2)C(=N1)C1=C2OC=CC2=C(Cl)C=C1
C28H24Cl2N6O4S
CC(=O)NC(N)=NC(=NS(=O)(=O)C1=CC=C(Cl)C=C1)N1CCC(C2=CC=CC=C2)C(=N1)C1=C2OC=CC2=C(Cl)C=C1
null
N-[(1E)-amino({[(1Z)-[(4S)-3-(4-chloro-1-benzofuran-7-yl)-4-phenyl-1,4,5,6-tetrahydropyridazin-1-yl][(4-chlorobenzenesulfonyl)imino]methyl]imino})methyl]acetamide
null
null
null
InChI=1S/C22H44GeO2Si/c1-11-23(12-2,13-3)20(22(9,10)24)18-17-19-21(7,8)25-26(14-4,15-5)16-6/h18,24H,11-16H2,1-10H3
AWDXRXAPGAWBSA-UHFFFAOYSA-N
CC[Si](CC)(CC)OC(C)(C)C#CC=C(C(C)(C)O)[Ge](CC)(CC)CC |(13.6,2.31,;12.83,3.64,;11.29,3.64,;11.29,2.1,;9.95,1.33,;11.29,5.18,;12.62,5.95,;9.75,3.64,;8.98,4.98,;10.31,5.75,;8.21,6.31,;7.64,4.21,;6.31,3.44,;4.98,2.67,;3.64,3.44,;3.64,4.98,;2.1,4.98,;3.64,6.52,;5.18,4.98,;2.31,2.67,;.98,1.9,;.98,.36,;3.08,1.33,;2.31,,;1.54,...
C22H44GeO2Si
CC[Si](CC)(CC)OC(C)(C)C#CC=C(C(C)(C)O)[Ge](CC)(CC)CC
null
2,7-dimethyl-3-(triethylgermyl)-7-[(triethylsilyl)oxy]oct-3-en-5-yn-2-ol
null
null
null
InChI=1S/C42H67NO5SSi2/c1-27-21-22-35(28(2)23-34-26-49-31(5)43-34)46-37(44)25-36(47-50(14,15)40(6,7)8)42(12,13)39(45)30(4)38(48-51(16,17)41(9,10)11)29(3)33-20-18-19-32(27)24-33/h18-21,23-24,26,29-30,35-36,38H,22,25H2,1-17H3/b27-21+,28-23+/t29-,30+,35-,36-,38-/m0/s1
AWDZAKDSWZZPRT-OWOAPNMKSA-N
C[C@@H]1[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)C(=O)C(C)(C)[C@H](CC(=O)O[C@@H](C\C=C(C)\C2=CC1=CC=C2)C(\C)=C\C1=CSC(C)=N1)O[Si](C)(C)C(C)(C)C
C42H67NO5SSi2
CC1C(O[Si](C)(C)C(C)(C)C)C(C)C(=O)C(C)(C)C(CC(=O)OC(CC=C(C)C2=CC1=CC=C2)C(C)=CC1=CSC(C)=N1)O[Si](C)(C)C(C)(C)C
null
(2E,5S,9S,12R,13S,14S)-9,13-bis[(tert-butyldimethylsilyl)oxy]-2,10,10,12,14-pentamethyl-5-[(1E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-6-oxabicyclo[13.3.1]nonadeca-1(19),2,15,17-tetraene-7,11-dione
null
null
null
InChI=1S/C70H107N13O16S2/c1-36(2)31-50(61(87)78-51(33-53(84)97-68(12,13)14)62(88)80-54(37(3)4)65(91)92)79-63(89)52(32-45-25-21-20-22-26-45)83(19)64(90)44(11)76-60(86)49(28-24-30-75-67(73)82-101(95,96)58-41(8)39(6)56-47(43(58)10)35-70(17,18)99-56)77-59(85)48(71)27-23-29-74-66(72)81-100(93,94)57-40(7)38(5)55-46(42(57)9)3...
AWDZLGASZWPYEI-QUANMFDUSA-N
CC(C)C[C@H](NC(=O)[C@H](CC1=CC=CC=C1)N(C)C(=O)[C@@H](C)NC(=O)[C@@H](CCCNC(=N)N[S](=O)(=O)C1=C(C)C(C)=C2OC(C)(C)CC2=C1C)NC(=O)[C@H](N)CCCNC(=N)N[S](=O)(=O)C1=C(C)C(C)=C2OC(C)(C)CC2=C1C)C(=O)N[C@@H](CC(=O)OC(C)(C)C)C(=O)N[C@@H](C(C)C)C(O)=O
C70H107N13O16S2
null
null
(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2R)-2-[(2R)-2-[(2R)-2-amino-5-{N'-[(2,2,4,6,7-pentamethyl-2,3-dihydro-1-benzofuran-5-yl)sulfonyl]carbamimidamido}pentanamido]-5-{N'-[(2,2,4,6,7-pentamethyl-2,3-dihydro-1-benzofuran-5-yl)sulfonyl]carbamimidamido}pentanamido]-N-methylpropanamido]-3-phenylpropanamido]-4-methylpentanamido]-...
null
null
null
InChI=1S/C25H22ClNO2S/c1-2-3-16-30(28,29)25-23(18-10-6-4-7-11-18)21-17-20(26)14-15-22(21)27-24(25)19-12-8-5-9-13-19/h4-15,17H,2-3,16H2,1H3
AWEBFOOUJHJPCZ-UHFFFAOYSA-N
CCCC[S](=O)(=O)C1=C(C2=CC=CC=C2)C2=C(C=CC(Cl)=C2)N=C1C1=CC=CC=C1
C25H22ClNO2S
null
null
3-(butane-1-sulfonyl)-6-chloro-2,4-diphenylquinoline
null
null
null
InChI=1S/C20H24O2S2/c1-2-3-4-5-6-7-8-9-10-14-11-15-18(21)16-12-23-13-17(16)19(22)20(15)24-14/h11-13H,2-10H2,1H3
AWEDLNNYXRVTAM-UHFFFAOYSA-N
CCCCCCCCCCC1=CC2=C(S1)C(=O)C1=CSC=C1C2=O
C20H24O2S2
null
null
5-decyl-4,11-dithiatricyclo[7.3.0.0³,⁷]dodeca-1(12),3(7),5,9-tetraene-2,8-dione
null
null
null
InChI=1S/C14H16F5NO2/c15-13(16)21-6-5-10-7-12(8-20-10)22-11-3-1-9(2-4-11)14(17,18)19/h1-4,10,12-13,20H,5-8H2/t10-,12+/m1/s1
AWEGHYOTFIQQAY-PWSUYJOCSA-N
C1[C@@H](CN[C@@H]1CCOC(F)F)OC2=CC=C(C=C2)C(F)(F)F
C14H16F5NO2
C1C(CNC1CCOC(F)F)OC2=CC=C(C=C2)C(F)(F)F
(2R,4S)-2-[2-(difluoromethoxy)ethyl]-4-[4-(trifluoromethyl)phenoxy]pyrrolidine
(2R,4S)-2-[2-(difluoromethoxy)ethyl]-4-[4-(trifluoromethyl)phenoxy]pyrrolidine
null
null
null
InChI=1S/C14H16N2O3S/c1-9-14(10(2)19-16-9)12-5-3-4-11(6-12)7-20(18)8-13(15)17/h3-6H,7-8H2,1-2H3,(H2,15,17)
AWEIYRKZAMMPMT-UHFFFAOYSA-N
CC1=C(C(C)=NO1)C1=CC(C[S](=O)CC(N)=O)=CC=C1
C14H16N2O3S
null
null
2-{[3-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]methanesulfinyl}acetamide
null
null
null
InChI=1S/C25H32N8O5/c1-36-21-19(38-12-2-7-32-9-13-37-14-10-32)4-3-18-20(21)30-25(33-8-5-26-22(18)33)31-23(35)17-15-28-24(29-16-17)27-6-11-34/h3-4,15-16,34H,2,5-14H2,1H3,(H,27,28,29)(H,30,31,35)
AWEMTJCLIYBJLT-UHFFFAOYSA-N
COC1=C2N=C(NC(=O)C3=CN=C(NCCO)N=C3)N3CCN=C3C2=CC=C1OCCCN1CCOCC1
C25H32N8O5
COC1=C(C=CC2=C1N=C(N3C2=NCC3)NC(=O)C4=CN=C(N=C4)NCCO)OCCCN5CCOCC5
2-(2-hydroxyethylamino)-N-[7-methoxy-8-(3-morpholin-4-ylpropoxy)-2,3-dihydroimidazo[1,2-c]quinazolin-5-yl]pyrimidine-5-carboxamide
2-[(2-hydroxyethyl)amino]-N-{7-methoxy-8-[3-(morpholin-4-yl)propoxy]-2H,3H-imidazo[1,2-c]quinazolin-5-yl}pyrimidine-5-carboxamide
{"intermediateNodes":["CHEMONTID:0000485"],"alternativeParents":["CHEMONTID:0001321","CHEMONTID:0000138","CHEMONTID:0000128","CHEMONTID:0001262","CHEMONTID:0000392","CHEMONTID:0003886","CHEMONTID:0000079","CHEMONTID:0004144","CHEMONTID:0002239","CHEMONTID:0000347","CHEMONTID:0000375","CHEMONTID:0002460","CHEMONTID:0003...
{"jp":5,"wo":5,"cn":4,"ep":7,"ca":3,"us":7}
null
InChI=1S/C17H13FI2N2S3/c18-12-7-10(8-13(19)15(12)20)16-11(9-21-22-16)17(14-3-1-4-23-14)24-5-2-6-25-17/h1,3-4,7-9H,2,5-6H2,(H,21,22)
AWEMUMNITZSGIP-UHFFFAOYSA-N
FC1=C(I)C(I)=CC(=C1)C1=NNC=C1C1(SCCCS1)C1=CC=CS1
C17H13FI2N2S3
null
null
3-(3-fluoro-4,5-diiodophenyl)-4-[2-(thiophen-2-yl)-1,3-dithian-2-yl]-1H-pyrazole
null
null
null
InChI=1S/C16H24N4O3/c1-4-9-19-10-8-17-14(19)20-13(23-12(2)21)16(6-5-7-16)11-18(3)15(20)22/h8,10,13H,4-7,9,11H2,1-3H3
AWENNKINIDQEOY-UHFFFAOYSA-N
CCCN1C=CN=C1N1C(OC(C)=O)C2(CCC2)CN(C)C1=O
C16H24N4O3
null
null
8-methyl-7-oxo-6-(1-propyl-1H-imidazol-2-yl)-6,8-diazaspiro[3.5]nonan-5-yl acetate
null
null
null
InChI=1S/C31H47BrN2O3Si/c1-8-10-14-20-33-29(35)28(34(21-11-9-2)30(36)24-17-15-18-26(32)22-24)27-19-13-12-16-25(27)23-37-38(6,7)31(3,4)5/h12-13,15-19,22,28H,8-11,14,20-21,23H2,1-7H3,(H,33,35)
BAJDVXQKSSYVDT-UHFFFAOYSA-N
CCCCCNC(=O)C(N(CCCC)C(=O)C1=CC(Br)=CC=C1)C1=C(CO[Si](C)(C)C(C)(C)C)C=CC=C1
C31H47BrN2O3Si
CCCCCNC(=O)C(N(CCCC)C(=O)C1=CC(Br)=CC=C1)C1=C(CO[Si](C)(C)C(C)(C)C)C=CC=C1
null
2-[1-(3-bromophenyl)-N-butylformamido]-2-(2-{[(tert-butyldimethylsilyl)oxy]methyl}phenyl)-N-pentylacetamide
null
null
null
InChI=1S/C8H15NOSi/c1-5-8(7-9)11(3,4)10-6-2/h5H,6H2,1-4H3
BAJGDMWUYDLRLT-UHFFFAOYSA-N
CCO[Si](C)(C)C(=CC)C#N
C8H15NOSi
CCO[Si](C)(C)C(=CC)C#N
2-[ethoxy(dimethyl)silyl]but-2-enenitrile
2-(ethoxydimethylsilyl)but-2-enenitrile
null
null
null
InChI=1S/C19H17N5O2S/c1-20-9-14-7-19(15-4-5-18-16(8-15)10-22-13-23-18)24(12-14)27(25,26)17-3-2-6-21-11-17/h2-8,10-13,20H,9H2,1H3
BAJGIIBABCZDAY-UHFFFAOYSA-N
CNCC1=CN(C(=C1)C1=CC2=C(C=C1)N=CN=C2)[S](=O)(=O)C1=CN=CC=C1
C19H17N5O2S
null
null
methyl({[1-(pyridine-3-sulfonyl)-5-(quinazolin-6-yl)-1H-pyrrol-3-yl]methyl})amine
null
null
null
InChI=1S/C51H87N17O13/c1-27(2)23-35(66-44(75)33(18-19-40(70)71)63-48(79)38(26-39(54)69)68-46(77)36(24-28(3)4)65-42(73)31(53)15-11-21-59-50(55)56)45(76)61-29(5)41(72)62-32(16-9-10-20-52)43(74)67-37(25-30-13-7-6-8-14-30)47(78)64-34(49(80)81)17-12-22-60-51(57)58/h6-8,13-14,27-29,31-38H,9-12,15-26,52-53H2,1-5H3,(H2,54,69)(...
BAJMDFWGHMRPHY-PZZKTYJJSA-N
CC(C)C[C@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)CCCNC(N)=N)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CCCNC(N)=N)C(O)=O
C51H87N17O13
null
null
(4S)-4-{[(1S)-1-{[(1S)-1-{[(1S)-5-amino-1-{[(1S)-1-{[(1S)-4-carbamimidamido-1-carboxybutyl]carbamoyl}-2-phenylethyl]carbamoyl}pentyl]carbamoyl}ethyl]carbamoyl}-3-methylbutyl]carbamoyl}-4-[(2S)-2-[(2S)-2-[(2S)-2-amino-5-carbamimidamidopentanamido]-4-methylpentanamido]-3-carbamoylpropanamido]butanoic acid
null
null
null
InChI=1S/C23H26NO4.HI/c1-24(13-15-28-16-14-24)12-11-23(17-7-9-18(27-2)10-8-17)21(25)19-5-3-4-6-20(19)22(23)26;/h3-10H,11-16H2,1-2H3;1H/q+1;/p-1
BAJMXRNBAQWJBO-UHFFFAOYSA-M
[I-].COC1=CC=C(C=C1)C1(CC[N+]2(C)CCOCC2)C(=O)C2=CC=CC=C2C1=O
C23H26INO4
null
null
4-{2-[2-(4-methoxyphenyl)-1,3-dioxo-2,3-dihydro-1H-inden-2-yl]ethyl}-4-methylmorpholin-4-ium iodide
null
null
null
InChI=1S/C11H17NO3/c1-11(2)5-9(14)8(10(15)6-11)7-12-3-4-13/h7,12-13H,3-6H2,1-2H3
BAJMYLVTGGDIKO-UHFFFAOYSA-N
CC1(C)CC(=O)C(=CNCCO)C(=O)C1
C11H17NO3
CC1(CC(=O)C(=CNCCO)C(=O)C1)C
2-[(2-hydroxyethylamino)methylidene]-5,5-dimethylcyclohexane-1,3-dione
2-{[(2-hydroxyethyl)amino]methylidene}-5,5-dimethylcyclohexane-1,3-dione
{"alternativeparents":["CHEMONTID:0003487","CHEMONTID:0001897","CHEMONTID:0000470","CHEMONTID:0002228","CHEMONTID:0004218","CHEMONTID:0000286","CHEMONTID:0004557","CHEMONTID:0003940","CHEMONTID:0004150"],"class":"CHEMONTID:0003890","directparent":"CHEMONTID:0003890","intermediatenodes":[],"kingdom":"CHEMONTID:0000000",...
null
null
InChI=1S/C28H33Cl2F3N6O8S/c1-12-8-13(9-12)17-19(39(37-21(17)48-34)18-15(29)10-14(11-16(18)30)28(31,32)33)35-24(42)46-22(20(40)38-44-7)45-23(41)27(5,6)36-25(43)47-26(2,3)4/h10-11,13,22H,1,8-9,34H2,2-7H3,(H,35,42)(H,36,43)(H,38,40)
BAJPHEPYUZXMHB-UHFFFAOYSA-N
CONC(=O)C(OC(=O)NC1=C(C2CC(=C)C2)C(SN)=NN1C1=C(Cl)C=C(C=C1Cl)C(F)(F)F)OC(=O)C(C)(C)NC(=O)OC(C)(C)C
C28H33Cl2F3N6O8S
null
null
({[3-(aminosulfanyl)-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(3-methylidenecyclobutyl)-1H-pyrazol-5-yl]carbamoyl}oxy)(methoxycarbamoyl)methyl 2-{[(tert-butoxy)carbonyl]amino}-2-methylpropanoate
null
null
null
InChI=1S/C22H26BrN3OS/c1-17(27)16-25-13-11-24(12-14-25)9-4-10-26-19-5-2-3-6-21(19)28-22-8-7-18(23)15-20(22)26/h2-3,5-8,15H,4,9-14,16H2,1H3
BAJQHTDWCLNBMS-UHFFFAOYSA-N
CC(=O)CN1CCN(CCCN2C3=CC=CC=C3SC3=CC=C(Br)C=C23)CC1
C22H26BrN3OS
null
null
1-{4-[3-(2-bromo-10H-phenothiazin-10-yl)propyl]piperazin-1-yl}propan-2-one
null
null
null
InChI=1S/C18H20N2O4S.ClH/c1-3-11-19-18(15-5-4-6-16(12-15)20(21)22)13-25(23,24)17-9-7-14(2)8-10-17;/h3-10,12,18-19H,1,11,13H2,2H3;1H
BAJRUDFABAGROY-UHFFFAOYSA-N
Cl.CC1=CC=C(C=C1)[S](=O)(=O)CC(NCC=C)C1=CC(=CC=C1)[N](=O)=O
C18H21ClN2O4S
null
null
[2-(4-methylbenzenesulfonyl)-1-(3-nitrophenyl)ethyl](prop-2-en-1-yl)amine hydrochloride
null
null
null
InChI=1S/C20H16N6S/c1-14(25-26-19-9-2-3-11-22-19)16-7-4-8-17(24-16)18-13-23-20(27-18)15-6-5-10-21-12-15/h2-13H,1H3,(H,22,26)
BAKCUXOBMNKXMB-UHFFFAOYSA-N
CC(=NNC1=CC=CC=N1)C1=NC(=CC=C1)C1=CN=C(S1)C1=CN=CC=C1
C20H16N6S
null
null
2-{1-[2-(pyridin-2-yl)hydrazin-1-ylidene]ethyl}-6-[2-(pyridin-3-yl)-1,3-thiazol-5-yl]pyridine
null
null
null
InChI=1S/C46H50N2O2S2.Pd/c1-43(2,3)32-21-30(20-31(22-32)38-23-29(18-19-47-38)28-16-14-13-15-17-28)35-24-34(45(7,8)9)27-39-40(35)48-42(52(39,49)50)36-25-33(44(4,5)6)26-37(41(36)51)46(10,11)12;/h13-19,21-27H,1-12H3;/q-2;+2
BAKGDTVIEOYUOA-UHFFFAOYSA-N
CC(C)(C)C1=CC2=[C-]3C(=C1)C1=CC(=CC4=C1[N]1=C(C5=CC(=CC(=C5[S-][Pd++]31[N]1=CC=C(C=C21)C1=CC=CC=C1)C(C)(C)C)C(C)(C)C)[S]4(=O)=O)C(C)(C)C |c:6,8,13,15,22,24,33,41,43,t:4,11,18,20,31,35,39,(14.04,2.75,;12.5,2.87,;13.17,1.48,;11.64,1.59,;11.83,4.25,;12.65,5.33,;12.03,6.44,;10.57,6.74,;10.01,5.49,;10.48,4.28,;9,4.98,;8.96,...
C46H50N2O2PdS2
null
null
null
null
null
null
InChI=1S/C22H23ClF2N2O3/c1-13(2)30-15-7-5-6-14(12-15)22(24,25)16-10-11-26-20(28)19(16)21(29)27-18-9-4-3-8-17(18)23/h3-9,12-13,16,19H,10-11H2,1-2H3,(H,26,28)(H,27,29)
BAKGEYHMBPXNOA-UHFFFAOYSA-N
CC(C)OC1=CC=CC(=C1)C(F)(F)C1CCNC(=O)C1C(=O)NC1=C(Cl)C=CC=C1
C22H23ClF2N2O3
null
null
N-(2-chlorophenyl)-4-{difluoro[3-(propan-2-yloxy)phenyl]methyl}-2-oxopiperidine-3-carboxamide
null
null
null
InChI=1S/C21H20BrF3N4O2/c1-20-10-26-17-9-13(21(23,24)25)3-8-16(17)18(20)27-29(11-20)19(30)28(12-31-2)15-6-4-14(22)5-7-15/h3-9,26H,10-12H2,1-2H3
BAKJJRAKPFDBQC-UHFFFAOYSA-N
COCN(C(=O)N1CC2(C)CNC3=CC(=CC=C3C2=N1)C(F)(F)F)C1=CC=C(Br)C=C1
C21H20BrF3N4O2
COCN(C(=O)N1CC2(C)CNC3=CC(=CC=C3C2=N1)C(F)(F)F)C1=CC=C(Br)C=C1
null
N-(4-bromophenyl)-N-(methoxymethyl)-3a-methyl-7-(trifluoromethyl)-2H,3H,3aH,4H,5H-pyrazolo[4,3-c]quinoline-2-carboxamide
null
null
null
InChI=1S/C21H15Br2ClF3N3O5S/c1-2-8-30-20(32)15(17(18(24)29-30)35-36(33,34)12-6-4-3-5-7-12)19(31)28-16-13(22)9-11(10-14(16)23)21(25,26)27/h3-7,9-10H,2,8H2,1H3,(H,28,31)
BAKLWUONMNHOBE-UHFFFAOYSA-N
CCCN1N=C(Cl)C(O[S](=O)(=O)C2=CC=CC=C2)=C(C(=O)NC2=C(Br)C=C(C=C2Br)C(F)(F)F)C1=O
C21H15Br2ClF3N3O5S
null
null
3-chloro-5-{[2,6-dibromo-4-(trifluoromethyl)phenyl]carbamoyl}-6-oxo-1-propyl-1,6-dihydropyridazin-4-yl benzenesulfonate
null
null
null
InChI=1S/C21H20FNO/c1-24-18-9-7-17(8-10-18)21(15-3-4-16(21)6-5-15)19-11-2-14(13-23)12-20(19)22/h2,7-12,15-16H,3-6H2,1H3
BAKNOKSNILLLCK-UHFFFAOYSA-N
COC1=CC=C(C=C1)C1(C2CCC1CC2)C1=C(F)C=C(C=C1)C#N
C21H20FNO
COC1=CC=C(C=C1)C1(C2CCC1CC2)C1=C(F)C=C(C=C1)C#N
3-fluoro-4-[7-(4-methoxyphenyl)-7-bicyclo[2.2.1]heptanyl]benzonitrile
3-fluoro-4-[7-(4-methoxyphenyl)bicyclo[2.2.1]heptan-7-yl]benzonitrile
null
null
null
InChI=1S/C17H34O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18/h8-9,18H,2-7,10-17H2,1H3/b9-8+
BAKPBQSZAKVTNN-CMDGGOBGSA-N
CCCCCCC/C=C/CCCCCCCCO
C17H34O
CCCCCCCC=CCCCCCCCCO
(E)-heptadec-9-en-1-ol
(9E)-heptadec-9-en-1-ol
{"alternativeParents":["CHEMONTID:0000286","CHEMONTID:0004150"],"directParent":"CHEMONTID:0002951","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecularFramework":"Aliphatic acyclic compounds","subclass":"CHEMONTID:0001334","substituents":["Long chain fatty alcohol","Organic oxygen compound","Hydrocarbon deri...
{"ep":2,"us":1,"wo":1}
null
InChI=1S/C20H10Br2F2N2O2/c1-3-11-6-12(7-16(21)18(11)22)19-15(9-26(25-19)10(2)27)20(28)14-5-4-13(23)8-17(14)24/h1,4-9H,2H3
BAKPLVGFUKNJJK-UHFFFAOYSA-N
CC(=O)N1C=C(C(=O)C2=C(F)C=C(F)C=C2)C(=N1)C1=CC(C#C)=C(Br)C(Br)=C1
C20H10Br2F2N2O2
null
null
1-[3-(3,4-dibromo-5-ethynylphenyl)-4-(2,4-difluorobenzoyl)-1H-pyrazol-1-yl]ethan-1-one
null
null
null
InChI=1S/C19H20N2O2S/c1-19(2,3)23-18(22)21-12-16-9-14-7-6-13(10-17(14)24-16)15-5-4-8-20-11-15/h4-11H,12H2,1-3H3,(H,21,22)
BAKREAOKDAQNSR-UHFFFAOYSA-N
CC(C)(C)OC(=O)NCC1=CC2=C(S1)C=C(C=C2)C3=CN=CC=C3
C19H20N2O2S
CC(C)(C)OC(=O)NCC1=CC2=C(S1)C=C(C=C2)C3=CN=CC=C3
tert-butyl N-[(6-pyridin-3-yl-1-benzothiophen-2-yl)methyl]carbamate
tert-butyl N-{[6-(pyridin-3-yl)-1-benzothiophen-2-yl]methyl}carbamate
null
null
null
InChI=1S/C25H29FO4S/c1-31(27,28)30-25(19-6-7-19)20-10-13-24(23(26)15-20)29-21-11-8-18(9-12-21)22-14-16-2-4-17(22)5-3-16/h8-13,15-17,19,22,25H,2-7,14H2,1H3
BAKSJCYKTOJCAW-UHFFFAOYSA-N
C[S](=O)(=O)OC(C1CC1)C1=CC(F)=C(OC2=CC=C(C=C2)C2CC3CCC2CC3)C=C1
C25H29FO4S
null
null
[4-(4-{bicyclo[2.2.2]octan-2-yl}phenoxy)-3-fluorophenyl](cyclopropyl)methyl methanesulfonate
null
null
null
InChI=1S/C26H21ClF6N4O2S/c1-12(2)15-7-6-8-20(37-24(38)36(5)34-35-37)17(15)11-39-21-10-19(27)16(9-18(21)25(28,29)30)22-13(3)23(26(31,32)33)40-14(22)4/h6-10H,1,11H2,2-5H3
BAKULHBDGSBTSG-UHFFFAOYSA-N
CN1N=NN(C1=O)C1=C(COC2=C(C=C(C3=C(C)SC(=C3C)C(F)(F)F)C(Cl)=C2)C(F)(F)F)C(=CC=C1)C(C)=C
C26H21ClF6N4O2S
null
null
1-[2-({5-chloro-4-[2,4-dimethyl-5-(trifluoromethyl)thiophen-3-yl]-2-(trifluoromethyl)phenoxy}methyl)-3-(prop-1-en-2-yl)phenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C21H22BrNSi.ClH/c22-18-9-7-8-17(14-18)15-21(16-23)24(19-10-3-1-4-11-19)20-12-5-2-6-13-20;/h1-14,21,24H,15-16,23H2;1H
BAKWAIFCSDLWKM-UHFFFAOYSA-N
Cl.NCC(CC1=CC(Br)=CC=C1)[SiH](C1=CC=CC=C1)C1=CC=CC=C1
C21H23BrClNSi
null
null
[1-amino-3-(3-bromophenyl)propan-2-yl]diphenylsilane hydrochloride
null
null
null
InChI=1S/C13H7Cl2NOSe/c14-8-5-6-11(10(15)7-8)16-13(17)9-3-1-2-4-12(9)18-16/h1-7H
BALAFTQNUGNRHQ-UHFFFAOYSA-N
C1=CC=C2C(=C1)C(=O)N([Se]2)C3=C(C=C(C=C3)Cl)Cl
C13H7Cl2NOSe
O=c1c2ccccc2[se]n1-c1ccc(Cl)cc1Cl
2-(2,4-dichlorophenyl)-1,2-benzoselenazol-3-one
2-(2,4-dichlorophenyl)-2,3-dihydro-1,2-benzoselenazol-3-one
null
null
null
InChI=1S/C22H29NO4/c1-5-16-12-21(26-3)19(11-18(16)13-22(25)27-4)10-15(2)23-14-17-8-6-7-9-20(17)24/h6-9,11-12,15,23-24H,5,10,13-14H2,1-4H3
BALCXNWZEPGZEQ-UHFFFAOYSA-N
CCC1=CC(OC)=C(CC(C)NCC2=C(O)C=CC=C2)C=C1CC(=O)OC
C22H29NO4
CCC1=CC(OC)=C(CC(C)NCC2=C(O)C=CC=C2)C=C1CC(=O)OC
null
methyl 2-[2-ethyl-5-(2-{[(2-hydroxyphenyl)methyl]amino}propyl)-4-methoxyphenyl]acetate
null
null
null
InChI=1S/C19H13BrF4N2O4/c1-9-6-7-10-4-3-5-11(21)13(10)12(9)14-15(30-18(28)29-2)16(20)25-26(17(14)27)8-19(22,23)24/h3-7H,8H2,1-2H3
BALGRWORMQWNEN-UHFFFAOYSA-N
COC(=O)OC1=C(C(=O)N(CC(F)(F)F)N=C1Br)C1=C(C)C=CC2=C1C(F)=CC=C2
C19H13BrF4N2O4
null
null
3-bromo-5-(8-fluoro-2-methylnaphthalen-1-yl)-6-oxo-1-(2,2,2-trifluoroethyl)-1,6-dihydropyridazin-4-yl methyl carbonate
null
null
null
InChI=1S/C18H19ClN4O7/c1-9(2)23-16(25)12(13(14(19)21-23)30-18(27)29-5)15(24)22(17(26)28-4)11-7-6-10(3)20-8-11/h6-9H,1-5H3
BALKIIMUIDKDMY-UHFFFAOYSA-N
COC(=O)OC1=C(C(=O)N(C(=O)OC)C2=CN=C(C)C=C2)C(=O)N(N=C1Cl)C(C)C
C18H19ClN4O7
null
null
3-chloro-5-{[(methoxycarbonyl)(6-methylpyridin-3-yl)amino]carbonyl}-6-oxo-1-(propan-2-yl)-1,6-dihydropyridazin-4-yl methyl carbonate
null
null
null
InChI=1S/C30H27FN8O2S/c31-24-13-18(23-7-2-1-4-20(23)15-37-11-10-22(40)16-37)8-9-26(24)38-17-33-25-14-34-39(27(25)29(38)41)21-6-3-5-19(12-21)28-35-36-30(32)42-28/h1-9,12-14,22,33,40H,10-11,15-17H2,(H2,32,36)/t22-/m1/s1
BALMNNSTHQFUAS-JOCHJYFZSA-N
NC1=NN=C(S1)C1=CC=CC(=C1)N1N=CC2=C1C(=O)N(CN2)C1=C(F)C=C(C=C1)C1=C(CN2CC[C@@H](O)C2)C=CC=C1
C30H27FN8O2S
NC1=NN=C(S1)C1=CC=CC(=C1)N1N=CC2=C1C(=O)N(CN2)C1=C(F)C=C(C=C1)C1=C(CN2CCC(O)C2)C=CC=C1
null
1-[3-(5-amino-1,3,4-thiadiazol-2-yl)phenyl]-6-(3-fluoro-2'-{[(3R)-3-hydroxypyrrolidin-1-yl]methyl}-[1,1'-biphenyl]-4-yl)-1H,4H,5H,6H,7H-pyrazolo[4,3-d]pyrimidin-7-one
null
null
null
InChI=1S/C58H42N2/c1-57(2,40-18-5-3-6-19-40)41-34-32-39(33-35-41)44-22-10-14-29-53(44)59(42-20-7-4-8-21-42)43-36-37-46-45-23-9-12-26-49(45)58(52(46)38-43)50-27-13-16-31-55(50)60-54-30-15-11-24-47(54)48-25-17-28-51(58)56(48)60/h3-38H,1-2H3
BALQGUKKTFBMAL-UHFFFAOYSA-N
CC(C)(C1=CC=CC=C1)C1=CC=C(C=C1)C1=C(C=CC=C1)N(C1=CC=CC=C1)C1=CC=C2C3=CC=CC=C3C3(C2=C1)C1=CC=CC2=C1N(C1=CC=CC=C21)C1=CC=CC=C31
C58H42N2
null
null
N-phenyl-N-[4'-(2-phenylpropan-2-yl)-[1,1'-biphenyl]-2-yl]-1'-azaspiro[fluorene-9,13'-pentacyclo[10.7.1.0²,⁷.0⁸,²⁰.0¹⁴,¹⁹]icosane]-2',4',6',8'(20'),9',11',14',16',18'-nonaen-2-amine
null
null
null
InChI=1S/C43H51F3O8/c1-4-32-23-36(35-14-12-34(13-15-35)33-10-8-31(9-11-33)7-5-6-18-43(44,45)46)16-17-40(32)37-24-38(51-19-21-53-41(49)29(2)27-47)26-39(25-37)52-20-22-54-42(50)30(3)28-48/h12-17,23-26,31,33,47-48H,2-11,18-22,27-28H2,1H3/t31-,33-
BALQQMUKLJOCCQ-RHMHBARZSA-N
CCC1=C(C=CC(=C1)C1=CC=C(C=C1)[C@H]1CC[C@H](CCCCC(F)(F)F)CC1)C1=CC(OCCOC(=O)C(=C)CO)=CC(OCCOC(=O)C(=C)CO)=C1
C43H51F3O8
CCC1=C(C=CC(=C1)C1=CC=C(C=C1)C1CCC(CCCCC(F)(F)F)CC1)C1=CC(OCCOC(=O)C(=C)CO)=CC(OCCOC(=O)C(=C)CO)=C1
null
2-{[2'-ethyl-5-(2-{[2-(hydroxymethyl)prop-2-enoyl]oxy}ethoxy)-4'-{4-[(1s,4r)-4-(5,5,5-trifluoropentyl)cyclohexyl]phenyl}-[1,1'-biphenyl]-3-yl]oxy}ethyl 2-(hydroxymethyl)prop-2-enoate
null
null
null
InChI=1S/C20H13BrF6N6O/c1-10(31-18(34)17-13(21)3-2-4-29-17)5-14-11(8-28)6-12(9-30-14)33-16(20(25,26)27)7-15(32-33)19(22,23)24/h2-4,6-7,9-10H,5H2,1H3,(H,31,34)
BALRAIFCENAZAM-UHFFFAOYSA-N
CC(CC1=NC=C(C=C1C#N)N1N=C(C=C1C(F)(F)F)C(F)(F)F)NC(=O)C1=C(Br)C=CC=N1
C20H13BrF6N6O
null
null
N-(1-{5-[3,5-bis(trifluoromethyl)-1H-pyrazol-1-yl]-3-cyanopyridin-2-yl}propan-2-yl)-3-bromopyridine-2-carboxamide
null
null
null
InChI=1S/C20H18ClFN2O2/c21-16-3-1-2-14(6-16)18(8-20(25)26-12-13-4-5-13)19(9-23)15-7-17(22)11-24-10-15/h1-3,6-7,10-11,13,18-19H,4-5,8,12H2/t18-,19+/m1/s1
BALRUBCMOHITNI-QINVSXPYSA-N
FC1=CC(=CN=C1)[C@H](C#N)[C@H](CC(=O)OCC1CC1)C1=CC(Cl)=CC=C1
C20H18ClFN2O2
null
null
cyclopropylmethyl (3S,4R)-3-(3-chlorophenyl)-4-cyano-4-(5-fluoropyridin-3-yl)butanoate
null
null
null
InChI=1S/C26H30N2O3S/c1-17(2)20-15-27-24(26(31)28(20)16-18-9-6-7-10-18)25(30)23-21(29)13-8-14-22(23)32-19-11-4-3-5-12-19/h3-5,11-12,15,17-18H,6-10,13-14,16H2,1-2H3
BALVFGFAEFHRAC-UHFFFAOYSA-N
CC(C)C1=CN=C(C(=O)C2=C(CCCC2=O)SC2=CC=CC=C2)C(=O)N1CC1CCCC1
C26H30N2O3S
null
null
1-(cyclopentylmethyl)-3-[6-oxo-2-(phenylsulfanyl)cyclohex-1-ene-1-carbonyl]-6-(propan-2-yl)-1,2-dihydropyrazin-2-one
null
null
null
InChI=1S/C26H44O6/c1-2-3-4-11-15-23-24(29)16-14-17-25(23)31-19-13-10-8-6-5-7-9-12-18-26(30)32-21-22(28)20-27/h14,16-17,22,27-29H,2-13,15,18-21H2,1H3
BALWOOHJODYXPA-UHFFFAOYSA-N
CCCCCCC1=C(OCCCCCCCCCCC(=O)OCC(O)CO)C=CC=C1O
C26H44O6
CCCCCCC1=C(C=CC=C1OCCCCCCCCCCC(=O)OCC(CO)O)O
2,3-dihydroxypropyl 11-(2-hexyl-3-hydroxyphenoxy)undecanoate
2,3-dihydroxypropyl 11-(2-hexyl-3-hydroxyphenoxy)undecanoate
{"alternativeparents":["CHEMONTID:0004742","CHEMONTID:0001597","CHEMONTID:0000324","CHEMONTID:0000128","CHEMONTID:0004647","CHEMONTID:0004646","CHEMONTID:0001661","CHEMONTID:0001238","CHEMONTID:0002467","CHEMONTID:0001137","CHEMONTID:0000286","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0001831"],"class":"CHEMONT...
null
null
InChI=1S/C33H41N7O2/c1-8-42-30(41)33(23-36,19-17-28(39-31(2,3)4)37-26-15-11-9-13-24(26)21-34)20-18-29(40-32(5,6)7)38-27-16-12-10-14-25(27)22-35/h9-16H,8,17-20H2,1-7H3,(H,37,39)(H,38,40)
BALXPSLDZCGDNG-UHFFFAOYSA-N
CCOC(=O)C(CCC(=NC(C)(C)C)NC1=CC=CC=C1C#N)(CCC(=NC(C)(C)C)NC2=CC=CC=C2C#N)C#N
C33H41N7O2
CCOC(=O)C(CCC(=NC(C)(C)C)NC1=CC=CC=C1C#N)(CCC(=NC(C)(C)C)NC2=CC=CC=C2C#N)C#N
ethyl 5-tert-butylimino-2-[3-tert-butylimino-3-(2-cyanoanilino)propyl]-2-cyano-5-(2-cyanoanilino)pentanoate
ethyl 4-[N-tert-butyl-N'-(2-cyanophenyl)carbamimidoyl]-2-{2-[N-tert-butyl-N'-(2-cyanophenyl)carbamimidoyl]ethyl}-2-cyanobutanoate
{"alternativeParents":["CHEMONTID:0000324","CHEMONTID:0001238","CHEMONTID:0003633","CHEMONTID:0000362","CHEMONTID:0001137","CHEMONTID:0001045","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0001831"],"directParent":"CHEMONTID:0001530","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecularFramework":"Aromat...
null
null
InChI=1S/C30H30BrNO4/c1-5-7-24-18-26(19-25(30(24)31)12-17-29(33)36-6-2)32(20-22-8-13-27(34-3)14-9-22)21-23-10-15-28(35-4)16-11-23/h8-19H,6,20-21H2,1-4H3
BALYQYJIOFYJAX-UHFFFAOYSA-N
CCOC(=O)C=CC1=C(Br)C(=CC(=C1)N(CC1=CC=C(OC)C=C1)CC1=CC=C(OC)C=C1)C#CC
C30H30BrNO4
CCOC(=O)C=CC1=C(Br)C(=CC(=C1)N(CC1=CC=C(OC)C=C1)CC1=CC=C(OC)C=C1)C#CC
null
ethyl 3-(5-{bis[(4-methoxyphenyl)methyl]amino}-2-bromo-3-(prop-1-yn-1-yl)phenyl)prop-2-enoate
null
null
null
InChI=1S/C22H27F3N2O2/c1-2-3-4-5-6-7-13-20(28)26-16-18-11-9-14-21(27-18)29-19-12-8-10-17(15-19)22(23,24)25/h8-12,14-15H,2-7,13,16H2,1H3,(H,26,28)
BAMAVLSHWVTPEN-UHFFFAOYSA-N
CCCCCCCCC(=O)NCC1=NC(OC2=CC(=CC=C2)C(F)(F)F)=CC=C1
C22H27F3N2O2
null
null
N-({6-[3-(trifluoromethyl)phenoxy]pyridin-2-yl}methyl)nonanamide
null
null
null
InChI=1S/C18H24N2O4/c1-12(21)19-18(17(22)23)8-14-7-15(18)11-20(10-14)9-13-3-5-16(24-2)6-4-13/h3-6,14-15H,7-11H2,1-2H3,(H,19,21)(H,22,23)/t14-,15-,18-/m0/s1
BAMBGNNSXYGXCQ-RJTGFSCOSA-N
[H][C@@]12C[C@@]([H])(CN(CC3=CC=C(OC)C=C3)C1)[C@](C2)(NC(C)=O)C(O)=O
C18H24N2O4
[H]C12CC([H])(CN(CC3=CC=C(OC)C=C3)C1)C(C2)(NC(C)=O)C(O)=O
null
(1S,5S,6S)-6-acetamido-3-[(4-methoxyphenyl)methyl]-3-azabicyclo[3.2.1]octane-6-carboxylic acid
null
null
null
InChI=1S/C8H10O3/c1-5-6(8(10)11)3-2-4-7(5)9/h6H,1-4H2,(H,10,11)
BAMCWRSMXRZRCF-UHFFFAOYSA-N
C=C1C(CCCC1=O)C(=O)O
C8H10O3
C=C1C(CCCC1=O)C(=O)O
2-methylidene-3-oxocyclohexane-1-carboxylic acid
2-methylidene-3-oxocyclohexane-1-carboxylic acid
{"alternativeParents":["CHEMONTID:0001137","CHEMONTID:0001205","CHEMONTID:0003940","CHEMONTID:0004150"],"directParent":"CHEMONTID:0003487","intermediateNodes":["CHEMONTID:0000118"],"kingdom":"CHEMONTID:0000000","molecularFramework":"Aliphatic homomonocyclic compounds","subclass":"CHEMONTID:0001831","substituents":["Cyc...
{"ca":1,"ep":2,"us":1}
null
InChI=1S/C22H28ClN4O5.HI/c1-4-6-12-31-20(28)19(32-21(29)30-3)26-15-25-27(16-26)14-22(13-24,11-5-2)17-7-9-18(23)10-8-17;/h7-10,15-16,19H,4-6,11-12,14H2,1-3H3;1H/q+1;/p-1
BAMFGASCPAUWFR-UHFFFAOYSA-M
[I-].CCCCOC(=O)C(OC(=O)OC)[N+]1=CN(CC(CCC)(C#N)C2=CC=C(Cl)C=C2)N=C1
C22H28ClIN4O5
null
null
4-{2-butoxy-1-[(methoxycarbonyl)oxy]-2-oxoethyl}-1-[2-(4-chlorophenyl)-2-cyano-2-propylethyl]-1H-1,2,4-triazol-4-ium iodide
null
null
null
InChI=1S/C19H26O/c1-3-4-13-19(16-9-6-5-7-10-16)15(2)17-11-8-12-18(20)14-17/h5-7,9-10,17H,3-4,8,11-14H2,1-2H3/b19-15+/t17-/m1/s1/i14D/t14-,17-
BAMIGKGCCIOBFC-YPXDZFHNSA-N
[2H][C@@H]1[C@@H](CCCC1=O)C(\C)=C(/CCCC)C1=CC=CC=C1
C19H26O
null
null
(2R,3R)-3-[(2E)-3-phenylhept-2-en-2-yl](2-²H₁)cyclohexan-1-one
null
null
null
InChI=1S/C16H22O2/c1-13(2)14(11-12-17)9-6-10-16(18)15-7-4-3-5-8-15/h3-8,13,16-18H,10-12H2,1-2H3/t9?,16-/m1/s1
BAMKFHXNXXNRCK-ZEJBCBFPSA-N
CC(C)C(CCO)=C=CC[C@@H](O)C1=CC=CC=C1
C16H22O2
null
null
(1R)-1-phenyl-5-(propan-2-yl)hepta-3,4-diene-1,7-diol
null
null
null
InChI=1S/C30H51BN4O8/c1-28(2,3)41-25(36)33-16-14-32(22-23-10-12-24(13-11-23)31(39)40)15-17-34(26(37)42-29(4,5)6)19-21-35(20-18-33)27(38)43-30(7,8)9/h10-13,39-40H,14-22H2,1-9H3
BAMNOTLUVDLVIC-UHFFFAOYSA-N
CC(C)(C)OC(=O)N1CCN(CC2=CC=C(C=C2)B(O)O)CCN(CCN(CC1)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
C30H51BN4O8
null
null
[4-({4,7,10-tris[(tert-butoxy)carbonyl]-1,4,7,10-tetraazacyclododecan-1-yl}methyl)phenyl]boronic acid
null
null
null
InChI=1S/C14H17OPSi.2CO.Cl.Rh/c15-17-12-11-16(13-7-3-1-4-8-13)14-9-5-2-6-10-14;2*1-2;;/h1-10,15H,11-12,17H2;;;;/q;;;-1;+1
BAMOLZVUTSMZRT-UHFFFAOYSA-N
O[SiH2]CC[P](C1=CC=CC=C1)(C1=CC=CC=C1)[Rh+]([Cl-])(C#[O])C#[O]
C16H17ClO3PRhSi
null
null
null
null
null
null
InChI=1S/C30H39N5O4/c1-4-9-34-22(3)21(2)25-18-24(29(37)33-12-10-32(11-13-33)14-16-36)19-26(28(25)34)31-20-23-7-5-6-8-27(23)35-15-17-39-30(35)38/h5-8,18-19,31,36H,4,9-17,20H2,1-3H3
BAMPNCQMTQIVNB-UHFFFAOYSA-N
CCCN1C(=C(C2=C1C(=CC(=C2)C(=O)N3CCN(CC3)CCO)NCC4=CC=CC=C4N5CCOC5=O)C)C
C30H39N5O4
CCCN1C(=C(C2=C1C(=CC(=C2)C(=O)N3CCN(CC3)CCO)NCC4=CC=CC=C4N5CCOC5=O)C)C
3-[2-[[[5-[4-(2-hydroxyethyl)piperazine-1-carbonyl]-2,3-dimethyl-1-propylindol-7-yl]amino]methyl]phenyl]-1,3-oxazolidin-2-one
3-{2-[({5-[4-(2-hydroxyethyl)piperazine-1-carbonyl]-2,3-dimethyl-1-propyl-1H-indol-7-yl}amino)methyl]phenyl}-1,3-oxazolidin-2-one
null
null
null
InChI=1S/C23H26F3N3.ClH/c24-23(25,26)19-10-12-21(13-11-19)28-22(27-20-8-2-1-3-9-20)29-15-14-17-6-4-5-7-18(17)16-29;/h4-7,10-13,20H,1-3,8-9,14-16H2,(H,27,28);1H
BAMQKGBASOMJFM-UHFFFAOYSA-N
Cl.FC(F)(F)C1=CC=C(C=C1)N=C(NC1CCCCC1)N1CCC2=CC=CC=C2C1
C23H27ClF3N3
null
null
N-cyclohexyl-N'-[4-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydroisoquinoline-2-carboximidamide hydrochloride
null
null
null
InChI=1S/C18H21NO3/c1-2-19-17(21)22-14-18(13-20,15-9-5-3-6-10-15)16-11-7-4-8-12-16/h3-12,20H,2,13-14H2,1H3,(H,19,21)
BAMSHZXIILXXOZ-UHFFFAOYSA-N
CCNC(=O)OCC(CO)(C1=CC=CC=C1)C1=CC=CC=C1
C18H21NO3
CCNC(=O)OCC(CO)(C1=CC=CC=C1)C2=CC=CC=C2
(3-hydroxy-2,2-diphenylpropyl) N-ethylcarbamate
3-hydroxy-2,2-diphenylpropyl N-ethylcarbamate
null
null
null
InChI=1S/C30H21N3O3/c34-29-30(18-17-21-11-8-12-23(19-21)33(35)36)25-14-5-6-15-26(25)31-28(30)24-13-4-7-16-27(24)32(29)20-22-9-2-1-3-10-22/h1-19H,20H2/b18-17+
BAMSVVXCHWXBJW-ISLYRVAYSA-N
O=C1N(CC2=CC=CC=C2)C2=CC=CC=C2C2=NC3=CC=CC=C3C12\C=C\C1=CC(=CC=C1)[N](=O)=O
C30H21N3O3
null
null
5-benzyl-6a-[(E)-2-(3-nitrophenyl)ethenyl]-5H,6H,6aH-indolo[3,2-c]quinolin-6-one
null
null
null
InChI=1S/C21H24ClF3N8O2S2/c1-5-35-19(28-27-18(36-6-2)14-10-26-32(17(14)22)12-21(23,24)25)37-11-15-13(3)8-7-9-16(15)33-20(34)31(4)29-30-33/h7-10H,5-6,11-12H2,1-4H3
BAMXWEPADCCMRK-UHFFFAOYSA-N
CCOC(SCC1=C(C=CC=C1C)N1N=NN(C)C1=O)=NN=C(SCC)C1=C(Cl)N(CC(F)(F)F)N=C1
C21H24ClF3N8O2S2
CCOC(SCC1=C(C=CC=C1C)N1N=NN(C)C1=O)=NN=C(SCC)C1=C(Cl)N(CC(F)(F)F)N=C1
null
1-[2-({[(2-{[5-chloro-1-(2,2,2-trifluoroethyl)-1H-pyrazol-4-yl](ethylsulfanyl)methylidene}hydrazin-1-ylidene)(ethoxy)methyl]sulfanyl}methyl)-3-methylphenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C32H35ClFN7O3/c1-21(20-43-24-7-8-24)44-32-37-27-19-39(28-17-36-16-22-4-2-5-26(33)30(22)28)13-10-25(27)31(38-32)40-14-15-41(23(18-40)9-12-35)29(42)6-3-11-34/h2-6,16-17,21,23-24H,7-11,13-15,18-20H2,1H3/b6-3+/t21-,23-/m0/s1
BAMYEOSJMVKRAV-IZRJIQLISA-N
C[C@@H](COC1CC1)OC1=NC(N2CCN([C@@H](CC#N)C2)C(=O)\C=C\CF)=C2CCN(CC2=N1)C1=CN=CC2=C1C(Cl)=CC=C2
C32H35ClFN7O3
null
null
2-[(2S)-4-[7-(5-chloroisoquinolin-4-yl)-2-{[(2S)-1-cyclopropoxypropan-2-yl]oxy}-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-yl]-1-[(2E)-4-fluorobut-2-enoyl]piperazin-2-yl]acetonitrile
null
null
null
InChI=1S/C14H17N3O2S/c1-4-10(2)19-16-14(18)13(17-20-3)12-7-5-11(9-15)6-8-12/h5-8,10H,4H2,1-3H3,(H,16,18)/b17-13+
BANHKJVOZIBUJD-GHRIWEEISA-N
CCC(C)ONC(=O)C(=N\SC)\C1=CC=C(C=C1)C#N
C14H17N3O2S
CCC(C)ONC(=O)C(=NSC)C1=CC=C(C=C1)C#N
null
(2E)-N-(butan-2-yloxy)-2-(4-cyanophenyl)-2-[(methylsulfanyl)imino]acetamide
null
null
null
InChI=1S/C10H12BNO3/c1-12-9-4-3-8(15-2)5-7(9)6-10(12)11(13)14/h3-6,13-14H,1-2H3
BANPATLADFCHHJ-UHFFFAOYSA-N
B(C1=CC2=C(N1C)C=CC(=C2)OC)(O)O
C10H12BNO3
B(C1=CC2=C(N1C)C=CC(=C2)OC)(O)O
(5-methoxy-1-methylindol-2-yl)boronic acid
(5-methoxy-1-methyl-1H-indol-2-yl)boronic acid
{"intermediateNodes":[],"alternativeParents":["CHEMONTID:0002497","CHEMONTID:0000138","CHEMONTID:0000128","CHEMONTID:0002809","CHEMONTID:0004144","CHEMONTID:0000415","CHEMONTID:0003998","CHEMONTID:0004139","CHEMONTID:0000278","CHEMONTID:0001370","CHEMONTID:0004150"],"substituents":["N-alkylindole","Indole","Anisole","P...
{"wo":1,"cn":1,"us":2}
null
InChI=1S/C20H19N3O4S.ClH/c21-6-1-7-23-15(13-2-4-16-18(8-13)26-11-24-16)10-28-20(23)22-14-3-5-17-19(9-14)27-12-25-17;/h2-5,8-10H,1,6-7,11-12,21H2;1H
BANVBWVMYBBONQ-UHFFFAOYSA-N
Cl.NCCCN1C(SC=C1C1=CC=C2OCOC2=C1)=NC1=CC=C2OCOC2=C1
C20H20ClN3O4S
null
null
3-(3-aminopropyl)-N,4-bis(2H-1,3-benzodioxol-5-yl)-2,3-dihydro-1,3-thiazol-2-imine hydrochloride
null
null
null
InChI=1S/C27H31ClN4O7/c1-15-13-19(24(34)37-4)30-22-21(15)23(33)32(27(2,3)25(29)35)26(36)31(22)14-20(17-7-5-6-8-18(17)28)39-16-9-11-38-12-10-16/h5-8,13,16,20H,9-12,14H2,1-4H3,(H2,29,35)
BANWDWAHDGKBQT-UHFFFAOYSA-N
COC(=O)C1=CC(C)=C2C(=O)N(C(=O)N(CC(OC3CCOCC3)C3=C(Cl)C=CC=C3)C2=N1)C(C)(C)C(N)=O
C27H31ClN4O7
null
null
methyl 3-(1-carbamoyl-1-methylethyl)-1-[2-(2-chlorophenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-2,4-dioxo-1H,2H,3H,4H-pyrido[2,3-d]pyrimidine-7-carboxylate
null
null
null
InChI=1S/C23H19BrClF3N6O2/c1-4-6-13-7-5-8-18(34-22(35)33(3)30-31-34)15(13)12-36-19-10-17(25)14(9-16(19)23(26,27)28)21-29-20(24)11-32(21)2/h4-11H,12H2,1-3H3
BAOAGVRDGVNYIK-UHFFFAOYSA-N
CC=CC1=CC=CC(N2N=NN(C)C2=O)=C1COC1=C(C=C(C2=NC(Br)=CN2C)C(Cl)=C1)C(F)(F)F
C23H19BrClF3N6O2
null
null
1-(2-{[4-(4-bromo-1-methyl-1H-imidazol-2-yl)-5-chloro-2-(trifluoromethyl)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/C16H10FNS/c17-12-5-6-13-15(8-12)19-9-11-7-10-3-1-2-4-14(10)18-16(11)13/h1-8H,9H2
BAOCJTCFNYOWRZ-UHFFFAOYSA-N
FC1=CC=C2C(SCC3=CC4=CC=CC=C4N=C23)=C1
C16H10FNS
C1C2=CC3=CC=CC=C3N=C2C4=C(S1)C=C(C=C4)F
3-fluoro-6H-thiochromeno[4,3-b]quinoline
8-fluoro-11H-10-thia-5-azatetraphene
{"alternativeparents":["CHEMONTID:0003413","CHEMONTID:0003863","CHEMONTID:0000089","CHEMONTID:0000086","CHEMONTID:0002448","CHEMONTID:0001031","CHEMONTID:0004144","CHEMONTID:0004139","CHEMONTID:0004557","CHEMONTID:0000278","CHEMONTID:0001517","CHEMONTID:0004150"],"class":"CHEMONTID:0001253","directparent":"CHEMONTID:00...
null
null
InChI=1S/C10H15.C8H8N4.Co.6FH.I.Sb/c1-6-7(2)9(4)10(5)8(6)3;9-7-1-2-8(11-5-7)12-4-3-10-6-12;;;;;;;;;/h1-5H3;1-5,10H,9H2;;6*1H;;/q-1;-2;+5;;;;;;;-1;+5/p-6
BAOCYKQVYDKUGF-UHFFFAOYSA-H
C1=CN[C--]2=[Co+5]3456([I-])([C]7(=[C]3([C]4(=[C]5([C-]67C)C)C)C)C)[N]3=CC(=CC=C3N12)N.[Sb+5]([F-])([F-])([F-])([F-])([F-])[F-]
C18H23CoF6IN4Sb
C1=CN[C--]2=[Co+5]3456([I-])([C]7(=[C]3([C]4(=[C]5([C-]67C)C)C)C)C)[N]3=CC(=CC=C3N12)N.[Sb+5]([F-])([F-])([F-])([F-])([F-])[F-]
null
null
null
null
null
InChI=1S/C11H11N.C9H8O2/c12-8-10-6-3-5-9-4-1-2-7-11(9)10;10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,8,12H2;1-7H,(H,10,11)/b;7-6+
BAOHFICZVSNKRZ-UETGHTDLSA-N
OC(=O)\C=C\C1=CC=CC=C1.NCC1=CC=CC2=C1C=CC=C2
C20H19NO2
null
null
(2E)-3-phenylprop-2-enoic acid; 1-(naphthalen-1-yl)methanamine
null
null
null
InChI=1S/C31H32F4N2O4/c1-40-26-11-4-17(15-41-19-6-7-19)13-23(26)29(38)37-28-21-9-8-20(22(21)12-16-2-3-16)27(28)30(39)36-18-5-10-25(32)24(14-18)31(33,34)35/h4-5,10-14,16,19-21,27-28H,2-3,6-9,15H2,1H3,(H,36,39)(H,37,38)/t20-,21+,27-,28+/m0/s1
BAOKUNRIIJSQCV-BBBCUWFFSA-N
[H][C@]12CC[C@]([H])([C@@H]([C@@H]1NC(=O)C1=C(OC)C=CC(COC3CC3)=C1)C(=O)NC1=CC(=C(F)C=C1)C(F)(F)F)C2=CC1CC1
C31H32F4N2O4
[H]C12CCC([H])(C(C1NC(=O)C1=C(OC)C=CC(COC3CC3)=C1)C(=O)NC1=CC(=C(F)C=C1)C(F)(F)F)C2=CC1CC1
null
(1R,2S,3R,4R)-3-[5-(cyclopropoxymethyl)-2-methoxybenzamido]-7-(cyclopropylmethylidene)-N-[4-fluoro-3-(trifluoromethyl)phenyl]bicyclo[2.2.1]heptane-2-carboxamide
null
null
null
InChI=1S/C9H7F5O2/c1-15-6-4-2-3-5-7(6)16-9(13,14)8(10,11)12/h2-5H,1H3
BAOUPWNHBSGMGH-UHFFFAOYSA-N
COC1=C(OC(F)(F)C(F)(F)F)C=CC=C1
C9H7F5O2
null
null
1-methoxy-2-(1,1,2,2,2-pentafluoroethoxy)benzene
null
null
null
InChI=1S/C26H21O5P/c1-30-24-16-18(12-15-22(24)28)26(17-10-13-19(27)14-11-17)32(29)25-9-5-3-7-21(25)20-6-2-4-8-23(20)31-32/h2-16,26-28H,1H3
BAOYGWWUNIPONV-UHFFFAOYSA-N
COC1=C(O)C=CC(=C1)C(C1=CC=C(O)C=C1)[P]1(=O)OC2=CC=CC=C2C2=CC=CC=C12
C26H21O5P
null
null
9-[(4-hydroxy-3-methoxyphenyl)(4-hydroxyphenyl)methyl]-8-oxa-9λ⁵-phosphatricyclo[8.4.0.0²,⁷]tetradeca-1(14),2,4,6,10,12-hexaen-9-one
null
null
null
InChI=1S/C16H10Cl2FN3O2/c1-21-15(12-6-5-11(22(23)24)8-13(12)17)14(16(18)20-21)9-3-2-4-10(19)7-9/h2-8H,1H3
BAOZSQQEPABZQK-UHFFFAOYSA-N
CN1N=C(Cl)C(=C1C1=C(Cl)C=C(C=C1)[N](=O)=O)C1=CC(F)=CC=C1
C16H10Cl2FN3O2
null
null
3-chloro-5-(2-chloro-4-nitrophenyl)-4-(3-fluorophenyl)-1-methyl-1H-pyrazole
null
null
null
InChI=1S/C30H34N6O2/c1-6-33(4)20-29(37)34(5)24-13-12-22-15-16-35(26(22)18-24)30(38)27-19-28(32(2)3)31-36(27)25-14-11-21-9-7-8-10-23(21)17-25/h7-14,17-19H,6,15-16,20H2,1-5H3
BAPDJIMWXRDHCZ-UHFFFAOYSA-N
CCN(C)CC(=O)N(C)C1=CC=C2CCN(C(=O)C3=CC(=NN3C3=CC4=C(C=CC=C4)C=C3)N(C)C)C2=C1
C30H34N6O2
null
null
N-{1-[3-(dimethylamino)-1-(naphthalen-2-yl)-1H-pyrazole-5-carbonyl]-2,3-dihydro-1H-indol-6-yl}-2-[ethyl(methyl)amino]-N-methylacetamide
null
null
null
InChI=1S/C11H10IN/c12-11-5-3-10(4-6-11)9-13-7-1-2-8-13/h1-8H,9H2
BAPDTHNKTSOIBC-UHFFFAOYSA-N
IC1=CC=C(CN2C=CC=C2)C=C1
C11H10IN
C1=CN(C=C1)CC2=CC=C(C=C2)I
1-[(4-iodophenyl)methyl]pyrrole
1-[(4-iodophenyl)methyl]-1H-pyrrole
{"alternativeparents":["CHEMONTID:0002257","CHEMONTID:0001032","CHEMONTID:0004144","CHEMONTID:0004139","CHEMONTID:0004557","CHEMONTID:0000278","CHEMONTID:0001518","CHEMONTID:0004150"],"class":"CHEMONTID:0002279","directparent":"CHEMONTID:0001101","intermediatenodes":[],"kingdom":"CHEMONTID:0000000","molecularframework"...
{"ca":1,"ep":3,"fi":2,"jp":2,"no":1,"us":5,"wo":1}
null
InChI=1S/C23H24F3N3OS2/c1-14(2)21-27-28-22(29(21)17-9-11-18(30-3)12-10-17)31-20(15-7-8-15)16-5-4-6-19(13-16)32-23(24,25)26/h4-6,9-15,20H,7-8H2,1-3H3
BAPHSBCZTLTQFG-UHFFFAOYSA-N
COC1=CC=C(C=C1)N1C(SC(C2CC2)C2=CC(SC(F)(F)F)=CC=C2)=NN=C1C(C)C
C23H24F3N3OS2
null
null
3-{[cyclopropyl({3-[(trifluoromethyl)sulfanyl]phenyl})methyl]sulfanyl}-4-(4-methoxyphenyl)-5-(propan-2-yl)-4H-1,2,4-triazole
null
null
null
InChI=1S/C28H33N3O4S/c32-24(18-31-11-4-5-20(17-31)15-21-10-14-36-19-21)27(22-6-2-1-3-7-22)30-28(33)29-23-8-9-25-26(16-23)35-13-12-34-25/h1-3,6-10,14,16,19-20,24,27,32H,4-5,11-13,15,17-18H2,(H2,29,30,33)
BAPHUGMUQCAQCC-UHFFFAOYSA-N
OC(CN1CCCC(CC2=CSC=C2)C1)C(NC(=O)NC1=CC=C2OCCOC2=C1)C1=CC=CC=C1
C28H33N3O4S
null
null
3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(2-hydroxy-1-phenyl-3-{3-[(thiophen-3-yl)methyl]piperidin-1-yl}propyl)urea
null
null
null
InChI=1S/C26H21ClF5N5OS/c1-3-13-11-33-24(23(29)22(13)28)16-9-18(26(30,31)32)21(10-19(16)27)39-12-17-15(14-7-8-14)5-4-6-20(17)37-25(38)36(2)34-35-37/h4-6,9-11,14H,3,7-8,12H2,1-2H3
BAPKRXSIJBWCRM-UHFFFAOYSA-N
CCC1=C(F)C(F)=C(N=C1)C1=CC(=C(SCC2=C(C=CC=C2C2CC2)N2N=NN(C)C2=O)C=C1Cl)C(F)(F)F
C26H21ClF5N5OS
null
null
1-[2-({[5-chloro-4-(5-ethyl-3,4-difluoropyridin-2-yl)-2-(trifluoromethyl)phenyl]sulfanyl}methyl)-3-cyclopropylphenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/2C5H3F9O.C4H9Cl/c1-15-5(13,14)3(8,9)2(6,7)4(10,11)12;1-15-5(13,14)2(6,3(7,8)9)4(10,11)12;1-2-3-4-5/h2*1H3;2-4H2,1H3
BAPLFTXMLZLREX-UHFFFAOYSA-N
CCCCCl.COC(F)(F)C(F)(F)C(F)(F)C(F)(F)F.COC(F)(F)C(F)(C(F)(F)F)C(F)(F)F
C14H15ClF18O2
null
null
1,1,1,2,2,3,3,4,4-nonafluoro-4-methoxybutane; 1,1,1,2,3,3-hexafluoro-3-methoxy-2-(trifluoromethyl)propane; 1-chlorobutane
null
null
null
InChI=1S/C15H13BrFNO3S/c1-22(20,21)14-5-3-2-4-11(14)10-6-7-13(12(17)8-10)18-15(19)9-16/h2-8H,9H2,1H3,(H,18,19)
BAPLQWLOUYSCLJ-UHFFFAOYSA-N
C[S](=O)(=O)C1=C(C=CC=C1)C1=CC(F)=C(NC(=O)CBr)C=C1
C15H13BrFNO3S
CS(=O)(=O)C1=CC=CC=C1C2=CC(=C(C=C2)NC(=O)CBr)F
2-bromo-N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]acetamide
2-bromo-N-{3-fluoro-2'-methanesulfonyl-[1,1'-biphenyl]-4-yl}acetamide
{"alternativeparents":["CHEMONTID:0004233","CHEMONTID:0000285","CHEMONTID:0003282","CHEMONTID:0001100","CHEMONTID:0001031","CHEMONTID:0000505","CHEMONTID:0001663","CHEMONTID:0001517","CHEMONTID:0001515","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0001831","CHEMONTID:0001025"],"class":"CHEMONTID:0002279","directp...
{"ca":1,"ep":1}
null
InChI=1S/C18H12AsClO/c20-14-11-9-13(10-12-14)19-15-5-1-3-7-17(15)21-18-8-4-2-6-16(18)19/h1-12H
BAPOPABXRMIEAE-UHFFFAOYSA-N
ClC1=CC=C(C=C1)[As]1C2=CC=CC=C2OC2=CC=CC=C12
C18H12AsClO
C1=CC=C2C(=C1)OC3=CC=CC=C3[As]2C4=CC=C(C=C4)Cl
10-(4-chlorophenyl)phenoxarsinine
10-(4-chlorophenyl)-10H-phenoxarsinine
{"alternativeparents":["CHEMONTID:0001099","CHEMONTID:0001030","CHEMONTID:0004237","CHEMONTID:0004280","CHEMONTID:0004140","CHEMONTID:0003998","CHEMONTID:0004557","CHEMONTID:0001516","CHEMONTID:0004150"],"class":"CHEMONTID:0000323","directparent":"CHEMONTID:0002463","intermediatenodes":[],"kingdom":"CHEMONTID:0000000",...
null
null
InChI=1S/C19H15Br3ClF2N5O/c1-28-17(23)15(16(27-28)18(24)25)19(31)29(9-2-3-9)8-11-12(20)6-10(7-13(11)21)30-14(22)4-5-26-30/h4-7,9,18H,2-3,8H2,1H3
BAPQMEJLKWGILG-UHFFFAOYSA-N
CN1N=C(C(F)F)C(C(=O)N(CC2=C(Br)C=C(C=C2Br)N2N=CC=C2Br)C2CC2)=C1Cl
C19H15Br3ClF2N5O
null
null
5-chloro-N-cyclopropyl-N-{[2,6-dibromo-4-(5-bromo-1H-pyrazol-1-yl)phenyl]methyl}-3-(difluoromethyl)-1-methyl-1H-pyrazole-4-carboxamide
null
null
null
InChI=1S/C64H61BN2O/c1-61(2,3)40-22-20-38(21-23-40)39-34-49-48-37-53-57(46-16-13-14-19-52(46)66(53)44-29-24-41(25-30-44)62(4,5)6)47-17-15-18-51(56(47)48)65-58(49)54(35-39)67(45-31-26-42(27-32-45)63(7,8)9)60-59(65)50-36-43(64(10,11)12)28-33-55(50)68-60/h13-37H,1-12H3
BAPRVGHNNYIVLM-UHFFFAOYSA-N
CC(C)(C)C1=CC=C(C=C1)N1C2=CC=CC=C2C2=C1C=C1C3=CC(=CC4=C3B(C3=C(OC5=CC=C(C=C35)C(C)(C)C)N4C3=CC=C(C=C3)C(C)(C)C)C3=CC=CC2=C13)C1=CC=C(C=C1)C(C)(C)C
C64H61BN2O
null
null
6-tert-butyl-12,15,21-tris(4-tert-butylphenyl)-10-oxa-12,21-diaza-2-boranonacyclo[16.14.1.1²,¹³.0³,¹¹.0⁴,⁹.0²⁰,²⁸.0²²,²⁷.0²⁹,³³.0¹⁷,³⁴]tetratriaconta-1(32),3(11),4,6,8,13(34),14,16,18,20(28),22,24,26,29(33),30-pentadecaene
null
null
null
InChI=1S/C24H28F3O5P/c1-5-6-13-20(23(28,24(25,26)27)19-14-8-7-9-15-19)17-22(32-33(29,30-3)31-4)21-16-11-10-12-18(21)2/h7-12,14-16,28H,5-6,13H2,1-4H3
BAPXGPHNKORDQS-UHFFFAOYSA-N
CCCCC(=C=C(O[P](=O)(OC)OC)C1=C(C)C=CC=C1)C(O)(C1=CC=CC=C1)C(F)(F)F
C24H28F3O5P
null
null
3-{2-[(dimethoxyphosphoryl)oxy]-2-(2-methylphenyl)ethenylidene}-1,1,1-trifluoro-2-phenylheptan-2-ol
null
null
null
InChI=1S/C12H15N3O3S/c1-14-11-6-4-3-5-10(11)13-12(14)15-7-9(8-15)18-19(2,16)17/h3-6,9H,7-8H2,1-2H3
BAQDCMVRDZXENY-UHFFFAOYSA-N
CN1C2=CC=CC=C2N=C1N3CC(C3)OS(=O)(=O)C
C12H15N3O3S
CN1C2=CC=CC=C2N=C1N3CC(C3)OS(=O)(=O)C
[1-(1-methylbenzimidazol-2-yl)azetidin-3-yl] methanesulfonate
1-(1-methyl-1H-1,3-benzodiazol-2-yl)azetidin-3-yl methanesulfonate
null
null
null
InChI=1S/C54H66N2O12/c1-9-29-55(33-39-21-25-43(26-22-39)67-41-17-13-11-14-18-41)51(59)49-45(31-47(57)63-37(7)65-53(61)35(3)4)46(32-48(58)64-38(8)66-54(62)36(5)6)50(49)52(60)56(30-10-2)34-40-23-27-44(28-24-40)68-42-19-15-12-16-20-42/h11-28,35-38,45-46,49-50H,9-10,29-34H2,1-8H3/t37?,38?,45-,46-,49-,50-/m1/s1
BAQGQNGVMHRGHA-IMBDMIFLSA-N
CCCN(CC1=CC=C(OC2=CC=CC=C2)C=C1)C(=O)[C@@H]1[C@H](CC(=O)OC(C)OC(=O)C(C)C)[C@@H](CC(=O)OC(C)OC(=O)C(C)C)[C@H]1C(=O)N(CCC)CC1=CC=C(OC2=CC=CC=C2)C=C1
C54H66N2O12
CCCN(CC1=CC=C(OC2=CC=CC=C2)C=C1)C(=O)C1C(CC(=O)OC(C)OC(=O)C(C)C)C(CC(=O)OC(C)OC(=O)C(C)C)C1C(=O)N(CCC)CC1=CC=C(OC2=CC=CC=C2)C=C1
null
1-({2-[(1R,2R,3R,4R)-2-(2-{1-[(2-methylpropanoyl)oxy]ethoxy}-2-oxoethyl)-3,4-bis({[(4-phenoxyphenyl)methyl](propyl)carbamoyl})cyclobutyl]acetyl}oxy)ethyl 2-methylpropanoate
null
null
null
InChI=1S/C11H13O2.C6H5.2CH3.Sn/c1-2-13-11(12)9-8-10-6-4-3-5-7-10;1-2-4-6-5-3-1;;;/h3-8H,2,9H2,1H3;1-5H;2*1H3;
BAQHKJALXMMPOP-UHFFFAOYSA-N
CCOC(=O)CC(C1=CC=CC=C1)[Sn](C)(C)C2=CC=CC=C2
C19H24O2Sn
CCOC(=O)CC(C1=CC=CC=C1)[Sn](C)(C)C2=CC=CC=C2
ethyl 3-[dimethyl(phenyl)stannyl]-3-phenylpropanoate
ethyl 3-[dimethyl(phenyl)stannyl]-3-phenylpropanoate
null
null
null
InChI=1S/C65H57N/c1-40-22-26-45(27-23-40)47-30-34-49(35-31-47)66(50-36-32-48(33-37-50)46-28-24-41(2)25-29-46)63-57(55-20-12-18-53-51-16-10-14-43(4)59(51)64(6,7)61(53)55)38-42(3)39-58(63)56-21-13-19-54-52-17-11-15-44(5)60(52)65(8,9)62(54)56/h10-39H,1-9H3
BAQZIRAFDKDOGE-UHFFFAOYSA-N
CC1=CC=C(C=C1)C1=CC=C(C=C1)N(C1=CC=C(C=C1)C1=CC=C(C)C=C1)C1=C(C=C(C)C=C1C1=C2C(=CC=C1)C1=CC=CC(C)=C1C2(C)C)C1=C2C(=CC=C1)C1=CC=CC(C)=C1C2(C)C
C65H57N
CC1=CC=C(C=C1)C1=CC=C(C=C1)N(C1=CC=C(C=C1)C1=CC=C(C)C=C1)C1=C(C=C(C)C=C1C1=C2C(=CC=C1)C1=CC=CC(C)=C1C2(C)C)C1=C2C(=CC=C1)C1=CC=CC(C)=C1C2(C)C
null
4'-methyl-N-[4-methyl-2,6-bis(8,9,9-trimethyl-9H-fluoren-1-yl)phenyl]-N-{4'-methyl-[1,1'-biphenyl]-4-yl}-[1,1'-biphenyl]-4-amine
null
null
null
InChI=1S/C10H11NO2/c1-2-3-5-9-6-4-7-10(8-9)11(12)13/h2-4,6-8H,5H2,1H3/b3-2+
BAQZOXORFBWZEJ-NSCUHMNNSA-N
C\C=C\CC1=CC(=CC=C1)[N](=O)=O
C10H11NO2
CC=CCC1=CC(=CC=C1)N(=O)=O
1-[(E)-but-2-enyl]-3-nitrobenzene
1-[(2E)-but-2-en-1-yl]-3-nitrobenzene
{"alternativeParents":["CHEMONTID:0004612","CHEMONTID:0003633","CHEMONTID:0001508","CHEMONTID:0000278","CHEMONTID:0003865","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0003609"],"directParent":"CHEMONTID:0000036","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecularFramework":"Aromatic homomonocyclic co...
{"ep":3,"us":3,"wo":2}
null
InChI=1S/C26H25NO5/c1-3-31-25(29)22-21(23(27-16(2)28)18-10-5-4-6-11-18)24(32-26(22)30)20-14-13-17-9-7-8-12-19(17)15-20/h4-15,21-24H,3H2,1-2H3,(H,27,28)/t21-,22-,23-,24-/m1/s1
BARALSOZLUGXDP-FIZTXSCHSA-N
[H][C@@]1([C@H](NC(C)=O)C2=CC=CC=C2)[C@H](OC(=O)[C@H]1C(=O)OCC)C1=CC2=C(C=CC=C2)C=C1
C26H25NO5
[H]C1(C(NC(C)=O)C2=CC=CC=C2)C(OC(=O)C1C(=O)OCC)C1=CC2=C(C=CC=C2)C=C1
null
ethyl (3R,4R,5S)-4-[(S)-acetamido(phenyl)methyl]-5-(naphthalen-2-yl)-2-oxooxolane-3-carboxylate
null
null
null
InChI=1S/C22H29N3O5/c1-8-9-17(26)30-19-18(22(28)25(12(2)3)24-21(19)29-7)20(27)23-16-11-10-13(4)14(5)15(16)6/h10-12H,8-9H2,1-7H3,(H,23,27)
BARCGWANIXBGPB-UHFFFAOYSA-N
CCCC(=O)OC1=C(C(=O)NC2=C(C)C(C)=C(C)C=C2)C(=O)N(N=C1OC)C(C)C
C22H29N3O5
null
null
3-methoxy-6-oxo-1-(propan-2-yl)-5-[(2,3,4-trimethylphenyl)carbamoyl]-1,6-dihydropyridazin-4-yl butanoate
null
null
null
InChI=1S/C23H22F7N4O6P/c1-12(14-8-15(22(25,26)27)10-16(9-14)23(28,29)30)40-20-19(13-2-4-17(24)5-3-13)33(6-7-39-20)11-18-31-21(35)34(32-18)41(36,37)38/h2-5,8-10,12,19-20H,6-7,11H2,1H3,(H,31,32,35)(H2,36,37,38)/t12-,19-,20+/m1/s1
BARDROPHSZEBKC-BYYRLHKVSA-N
C[C@H](C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F)O[C@H]2[C@H](N(CCO2)CC3=NN(C(=O)N3)P(=O)(O)O)C4=CC=C(C=C4)F
C23H22F7N4O6P
CC(C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F)OC2C(N(CCO2)CC3=NN(C(=O)N3)P(=O)(O)O)C4=CC=C(C=C4)F
[3-[[(2S,3R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)morpholin-4-yl]methyl]-5-oxo-4H-1,2,4-triazol-1-yl]phosphonic acid
(3-{[(2S,3R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)morpholin-4-yl]methyl}-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl)phosphonic acid
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{"wo":1,"us":1}
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