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chemical-structure

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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/C12H15N3O4/c1-13-11(16)10(15-19-12(17)14-2)8-4-6-9(18-3)7-5-8/h4-7H,1-3H3,(H,13,16)(H,14,17)
BGCWSOLZTZBULF-UHFFFAOYSA-N
CNC(=O)ON=C(C(=O)NC)C1=CC=C(OC)C=C1
C12H15N3O4
null
null
[(4-methoxyphenyl)(methylcarbamoyl)methylidene]amino N-methylcarbamate
null
null
null
InChI=1S/C42H66O14/c1-37(2)13-15-42(36(52)56-35-33(51)31(49)29(47)24(19-44)54-35)16-14-40(5)21(22(42)17-37)7-8-26-38(3)11-10-27(39(4,20-45)25(38)9-12-41(26,40)6)55-34-32(50)30(48)28(46)23(18-43)53-34/h7,20,22-35,43-44,46-51H,8-19H2,1-6H3/t22-,23+,24+,25+,26+,27-,28+,29+,30-,31-,32+,33+,34-,35-,38-,39-,40+,41+,42-/m0/s1
BGCXWPHYKUIFGP-OLTREEDVSA-N
C[C@]12CC[C@@H]([C@@]([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C)C)(C)C=O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O
C42H66O14
CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C=O)OC6C(C(C(C(O6)CO)O)O)O)C)C)C2C1)C)C(=O)OC7C(C(C(C(O7)CO)O)O)O)C
[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (4aS,6aR,6aS,6bR,8aR,9S,10S,12aR,14bS)-9-formyl-2,2,6a,6b,9,12a-hexamethyl-10-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl (4aS,6aS,6bR,8aR,9S,10S,12aR,12bR,14bS)-9-formyl-2,2,6a,6b,9,12a-hexamethyl-10-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylate
null
null
null
InChI=1S/C36H23BrN2O/c37-24-17-19-26(20-18-24)38(25-9-2-1-3-10-25)27-21-22-29-28-11-4-6-14-32(28)39(34(29)23-27)33-15-8-13-31-30-12-5-7-16-35(30)40-36(31)33/h1-23H
BGDBUPKGUUIFIX-UHFFFAOYSA-N
BrC1=CC=C(C=C1)N(C1=CC=CC=C1)C1=CC=C2C(=C1)N(C1=CC=CC=C21)C1=C2OC3=CC=CC=C3C2=CC=C1
C36H23BrN2O
null
null
N-(4-bromophenyl)-9-{8-oxatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaen-6-yl}-N-phenyl-9H-carbazol-2-amine
null
null
null
InChI=1S/C22H18ClF3O2Se/c1-11-14(17-18(27)20(2)6-7-21(3,10-20)19(17)28)9-16(29-11)13-5-4-12(23)8-15(13)22(24,25)26/h4-9,27H,10H2,1-3H3
BGDHJYQWLLBCLS-UHFFFAOYSA-N
CC1=C(C=C([Se]1)C1=C(C=C(Cl)C=C1)C(F)(F)F)C1=C(O)C2(C)CC(C)(C=C2)C1=O
C22H18ClF3O2Se
null
null
3-{5-[4-chloro-2-(trifluoromethyl)phenyl]-2-methylselenophen-3-yl}-4-hydroxy-1,5-dimethylbicyclo[3.2.1]octa-3,6-dien-2-one
null
null
null
InChI=1S/C21H18Cl2N4OS/c1-11-25-19-14(18-15(23)8-13(22)9-17(18)29-2)10-24-26-21(19)27(11)20(12-5-6-12)16-4-3-7-28-16/h3-4,7-10,12,20H,5-6H2,1-2H3
BGDJZCGYTYEFCX-UHFFFAOYSA-N
CSC1=C(C(Cl)=CC(Cl)=C1)C1=C2N=C(C)N(C(C3CC3)C3=CC=CO3)C2=NN=C1
C21H18Cl2N4OS
null
null
7-[cyclopropyl(furan-2-yl)methyl]-4-[2,4-dichloro-6-(methylsulfanyl)phenyl]-6-methyl-7H-imidazo[4,5-c]pyridazine
null
null
null
InChI=1S/C25H28N4O3/c1-5-7-15-32-24-12-11-23(22(27-24)8-6-2)29-14-13-21(28-29)19-10-9-18(3)20(16-19)17-26-25(30)31-4/h5-14,16H,15,17H2,1-4H3,(H,26,30)
BGDMFIZKYNKJON-UHFFFAOYSA-N
COC(=O)NCC1=C(C)C=CC(=C1)C1=NN(C=C1)C1=C(C=CC)N=C(OCC=CC)C=C1
C25H28N4O3
null
null
methyl N-[(5-{1-[6-(but-2-en-1-yloxy)-2-(prop-1-en-1-yl)pyridin-3-yl]-1H-pyrazol-3-yl}-2-methylphenyl)methyl]carbamate
null
null
null
InChI=1S/C23H31N7O5S/c1-28-21(32)18(12-25-28)20(31)19-22(33)29(23(34)30(27-19)13-16-5-6-16)8-3-10-36(26-15-24)11-7-17-4-2-9-35-14-17/h12,16-17,32H,2-11,13-14H2,1H3
BGDTWQKKXXJKEN-UHFFFAOYSA-N
CN1N=CC(C(=O)C2=NN(CC3CC3)C(=O)N(CCC[S](CCC3CCCOC3)=NC#N)C2=O)=C1O
C23H31N7O5S
null
null
N-cyano-S-{3-[2-(cyclopropylmethyl)-6-(5-hydroxy-1-methyl-1H-pyrazole-4-carbonyl)-3,5-dioxo-2,3,4,5-tetrahydro-1,2,4-triazin-4-yl]propyl}-S-[2-(oxan-3-yl)ethyl]-λ⁴-sulfanimine
null
null
null
InChI=1S/C23H21F3N4O4S/c1-12-8-14(16-11-35-21(13(16)2)34-22(25)26)17(24)9-20(12)33-10-15-18(6-5-7-19(15)32-4)30-23(31)29(3)27-28-30/h5-9,11,22H,10H2,1-4H3
BGEABCJIOZVGHP-UHFFFAOYSA-N
COC1=CC=CC(N2N=NN(C)C2=O)=C1COC1=C(C)C=C(C2=CSC(OC(F)F)=C2C)C(F)=C1
C23H21F3N4O4S
null
null
1-[2-({4-[5-(difluoromethoxy)-4-methylthiophen-3-yl]-5-fluoro-2-methylphenoxy}methyl)-3-methoxyphenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C19H21Cl2FN2O2/c1-11(2)12(3)9-15-17(19(21)24-23-18(15)20)14-6-5-13(10-16(14)22)26-8-7-25-4/h5-6,10,12H,1,7-9H2,2-4H3
BGEHRKQMMJMERJ-UHFFFAOYSA-N
COCCOC1=CC(F)=C(C=C1)C1=C(Cl)N=NC(Cl)=C1CC(C)C(C)=C
C19H21Cl2FN2O2
null
null
3,6-dichloro-4-(2,3-dimethylbut-3-en-1-yl)-5-[2-fluoro-4-(2-methoxyethoxy)phenyl]pyridazine
null
null
null
InChI=1S/C49H84N16O16S2/c1-23(2)16-29(59-45(77)37(24(3)4)63-36(69)18-54-38(70)25(5)57-39(71)27(50)19-66)40(72)60-30(20-67)41(73)61-31(21-82)42(74)58-28(10-7-13-53-49(51)52)47(79)65-15-8-11-33(65)43(75)55-17-35(68)56-26(6)46(78)64-14-9-12-34(64)44(76)62-32(22-83)48(80)81/h23-34,37,66-67,82-83H,7-22,50H2,1-6H3,(H,54,70)(...
BGEIIFZFFSXBMY-KXVOANHXSA-N
CC(C)C[C@H](NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](C)NC(=O)[C@@H](N)CO)C(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CS)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N1CCC[C@H]1C(=O)NCC(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CS)C(O)=O
C49H84N16O16S2
null
null
(2R)-2-{[(2S)-1-[(2S)-2-(2-{[(2S)-1-[(2S)-2-[(2R)-2-[(2S)-2-[(2S)-2-[(2S)-2-{2-[(2S)-2-[(2S)-2-amino-3-hydroxypropanamido]propanamido]acetamido}-3-methylbutanamido]-4-methylpentanamido]-3-hydroxypropanamido]-3-sulfanylpropanamido]-5-carbamimidamidopentanoyl]pyrrolidin-2-yl]formamido}acetamido)propanoyl]pyrrolidin-2-yl]...
null
null
null
InChI=1S/C23H23Cl2N5O3/c1-12(2)15-7-6-8-19(30-23(31)29(5)27-28-30)17(15)11-32-20-10-18(24)16(9-13(20)3)21-14(4)26-22(25)33-21/h6-10,12H,11H2,1-5H3
BGEIMPBKEIWIHD-UHFFFAOYSA-N
CC(C)C1=CC=CC(N2N=NN(C)C2=O)=C1COC1=C(C)C=C(C2=C(C)N=C(Cl)O2)C(Cl)=C1
C23H23Cl2N5O3
null
null
1-(2-{[5-chloro-4-(2-chloro-4-methyl-1,3-oxazol-5-yl)-2-methylphenoxy]methyl}-3-(propan-2-yl)phenyl)-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C26H34F2O3/c1-16(2)20-14-22(17(3)4)26(31-12-11-24(27)28)23(15-20)21-8-6-7-19(21)10-9-18(5)13-25(29)30/h9-10,13-17,24H,6-8,11-12H2,1-5H3,(H,29,30)/b10-9+,18-13+
BGEIZGBFOMWKOF-BXCLKCLZSA-N
CC(C)C1=CC(=C(C(=C1)C(C)C)OCCC(F)F)C2=C(CCC2)/C=C/C(=C/C(=O)O)/C
C26H34F2O3
CC(C)C1=CC(=C(C(=C1)C(C)C)OCCC(F)F)C2=C(CCC2)C=CC(=CC(=O)O)C
(2E,4E)-5-[2-[2-(3,3-difluoropropoxy)-3,5-di(propan-2-yl)phenyl]cyclopenten-1-yl]-3-methylpenta-2,4-dienoic acid
(2E,4E)-5-{2-[2-(3,3-difluoropropoxy)-3,5-bis(propan-2-yl)phenyl]cyclopent-1-en-1-yl}-3-methylpenta-2,4-dienoic acid
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null
null
InChI=1S/C20H36N2O6/c1-4-5-6-7-8-9-10-11-18(24)22-16(20(26)28-3)12-13-17(23)21-15-14-19(25)27-2/h16H,4-15H2,1-3H3,(H,21,23)(H,22,24)/t16-/m0/s1
BGEKFIGTNHLLOO-INIZCTEOSA-N
CCCCCCCCCC(=O)N[C@@H](CCC(=O)NCCC(=O)OC)C(=O)OC
C20H36N2O6
CCCCCCCCCC(=O)NC(CCC(=O)NCCC(=O)OC)C(=O)OC
null
methyl (2S)-2-decanamido-4-[(3-methoxy-3-oxopropyl)carbamoyl]butanoate
null
null
null
InChI=1S/C36H43Cl2N7O5/c1-3-4-5-6-7-8-9-10-16-49-17-18-50-35(48)45-31-24(22-40-45)19-23(2)30(29(31)34(47)41-27-21-36(27)13-14-36)42-33(46)26-20-28(38)43-44(26)32-25(37)12-11-15-39-32/h11-12,15,19-20,22,27H,3-10,13-14,16-18,21H2,1-2H3,(H,41,47)(H,42,46)
BGEMZBOQIIFYSY-UHFFFAOYSA-N
CCCCCCCCCCOCCOC(=O)N1N=CC2=CC(C)=C(NC(=O)C3=CC(Cl)=NN3C3=C(Cl)C=CC=N3)C(C(=O)NC3CC33CC3)=C12
C36H43Cl2N7O5
null
null
2-(decyloxy)ethyl 6-[3-chloro-1-(3-chloropyridin-2-yl)-1H-pyrazole-5-amido]-5-methyl-7-({spiro[2.2]pentan-1-yl}carbamoyl)-1H-indazole-1-carboxylate
null
null
null
InChI=1S/C27H39NO5/c1-14-7-10-18-17(13-14)9-12-19-20(11-8-15(2)29)27(23(30)26(18,19)6)22-21(28-24(27)31)16(3)32-25(4,5)33-22/h8-9,11-12,14-22,29H,7,10,13H2,1-6H3,(H,28,31)/b11-8+/t14-,15-,16-,17-,18-,19+,20+,21+,22-,26+,27+/m1/s1
BGENLIPLZNZPIZ-FTSRGMMESA-N
[H][C@@]12NC(=O)[C@@]3([C@@H](\C=C\[C@@H](C)O)[C@]4([H])C=C[C@]5([H])C[C@H](C)CC[C@@]5([H])[C@]4(C)C3=O)[C@]1([H])OC(C)(C)O[C@@H]2C
C27H39NO5
null
null
(3'S,3'aS,4R,4aS,5'aS,7S,7'R,7aS,9'aR,9'bS)-3'-[(1E,3R)-3-hydroxybut-1-en-1-yl]-2,2,4,7',9'b-pentamethyl-1',2,3',3'a,4,4a,5,5'a,6,6',7',7a,8',9',9'a,9'b-hexadecahydrospiro[[1,3]dioxino[5,4-b]pyrrole-7,2'-cyclopenta[a]naphthalene]-1',6-dione
null
null
null
InChI=1S/C74H116N22O26/c1-7-36(4)59(72(120)94-58(35(2)3)71(119)92-48(29-40-31-80-34-83-40)66(114)89-46(73(121)122)13-10-26-81-74(78)79)95-68(116)50(33-97)93-69(117)51-14-11-27-96(51)53(101)32-82-60(108)37(5)84-61(109)44(20-23-54(102)103)87-67(115)49(30-56(106)107)91-65(113)47(28-39-15-17-41(99)18-16-39)90-64(112)45(21-...
BGEQVBRGYYACHR-AWSNZQIBSA-N
CC[C@H](C)[C@H](NC(=O)[C@H](CO)NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](C)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)[C@@H](C)O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC1=CN=CN1)C(=O)N[C@@H](CCCNC(N)=N)C(O)=O
C74H116N22O26
null
null
(4S)-4-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-6-amino-2-[(2S,3R)-2-amino-3-hydroxybutanamido]hexanamido]-4-carbamoylbutanamido]-4-carboxybutanamido]-3-(4-hydroxyphenyl)propanamido]-3-carboxypropanamido]-4-{[(1S)-1-({2-[(2S)-2-{[(1S)-1-{[(1S,2S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-4-carbamimidamido-1-carboxybutyl]carbamoyl}-2-(1H...
null
null
null
InChI=1S/C31H36N4O2S/c1-19-9-10-20(2)21(11-19)14-29(36)35-15-23-12-22(13-24(23)16-35)30-32-26(18-38-30)31(37)34(4)28-17-33(3)27-8-6-5-7-25(27)28/h5-11,18,22-24,28H,12-17H2,1-4H3
BGESCNARWYTHRP-UHFFFAOYSA-N
CN(C1CN(C)C2=CC=CC=C12)C(=O)C1=CSC(=N1)C1CC2CN(CC2C1)C(=O)CC1=C(C)C=CC(C)=C1
C31H36N4O2S
null
null
2-{2-[2-(2,5-dimethylphenyl)acetyl]-octahydrocyclopenta[c]pyrrol-5-yl}-N-methyl-N-(1-methyl-2,3-dihydro-1H-indol-3-yl)-1,3-thiazole-4-carboxamide
null
null
null
InChI=1S/C24H25N3O2/c1-5-20-16(2)26-24(29)22(27(3)4)21(20)23(28)19-10-6-8-17(14-19)11-12-18-9-7-13-25-15-18/h6-15H,5H2,1-4H3,(H,26,29)/b12-11+
BGEXGTUOSSSZOY-VAWYXSNFSA-N
CCC1=C(NC(=O)C(=C1C(=O)C2=CC=CC(=C2)/C=C/C3=CN=CC=C3)N(C)C)C
C24H25N3O2
CCC1=C(NC(=O)C(=C1C(=O)C2=CC=CC(=C2)C=CC3=CN=CC=C3)N(C)C)C
3-(dimethylamino)-5-ethyl-6-methyl-4-[3-[(E)-2-pyridin-3-ylethenyl]benzoyl]-1H-pyridin-2-one
3-(dimethylamino)-5-ethyl-6-methyl-4-{3-[(E)-2-(pyridin-3-yl)ethenyl]benzoyl}-1,2-dihydropyridin-2-one
{"alternativeParents":["CHEMONTID:0001322","CHEMONTID:0000037","CHEMONTID:0003901","CHEMONTID:0000321","CHEMONTID:0001160","CHEMONTID:0004152","CHEMONTID:0000367","CHEMONTID:0000283","CHEMONTID:0003890","CHEMONTID:0004144","CHEMONTID:0000160","CHEMONTID:0004139","CHEMONTID:0003940","CHEMONTID:0004150"],"directParent":"...
null
null
InChI=1S/C21H21ClF3N3O4S/c1-14(2)19(29)28(33(31,32)21(23,24)25)17-9-5-3-7-15(17)13-26-11-12-27(20(26)30)18-10-6-4-8-16(18)22/h3-10,14H,11-13H2,1-2H3
BGEZSKWKGNGFSP-UHFFFAOYSA-N
CC(C)C(=O)N(C1=C(CN2CCN(C2=O)C2=C(Cl)C=CC=C2)C=CC=C1)[S](=O)(=O)C(F)(F)F
C21H21ClF3N3O4S
CC(C)C(=O)N(C1=C(CN2CCN(C2=O)C2=C(Cl)C=CC=C2)C=CC=C1)S(=O)(=O)C(F)(F)F
null
N-(2-{[3-(2-chlorophenyl)-2-oxoimidazolidin-1-yl]methyl}phenyl)-2-methyl-N-trifluoromethanesulfonylpropanamide
null
null
null
InChI=1S/C13H14BrN3/c1-8-11(14)13(12(15)9(2)16-8)17-10-6-4-3-5-7-10/h3-7H,15H2,1-2H3,(H,16,17)
BGFCVGXYTBZVFX-UHFFFAOYSA-N
CC1=NC(C)=C(Br)C(NC2=CC=CC=C2)=C1N
C13H14BrN3
null
null
5-bromo-2,6-dimethyl-N4-phenylpyridine-3,4-diamine
null
null
null
InChI=1S/C20H20ClN7O.C2HF3O2/c1-22-15-6-7-26(12-15)20-23-8-17(9-24-20)27-10-13-11-28(25-18(13)19(27)29)16-4-2-14(21)3-5-16;3-2(4,5)1(6)7/h2-5,8-9,11,15,22H,6-7,10,12H2,1H3;(H,6,7)
BGFMTOTUKWPSIF-UHFFFAOYSA-N
CNC1CCN(C1)C2=NC=C(C=N2)N3CC4=CN(N=C4C3=O)C5=CC=C(C=C5)Cl.C(=O)(C(F)(F)F)O
C22H21ClF3N7O3
CNC1CCN(C1)C2=NC=C(C=N2)N3CC4=CN(N=C4C3=O)C5=CC=C(C=C5)Cl.C(=O)(C(F)(F)F)O
2-(4-chlorophenyl)-5-[2-[3-(methylamino)pyrrolidin-1-yl]pyrimidin-5-yl]-4H-pyrrolo[3,4-c]pyrazol-6-one;2,2,2-trifluoroacetic acid
2-(4-chlorophenyl)-5-{2-[3-(methylamino)pyrrolidin-1-yl]pyrimidin-5-yl}-2H,4H,5H,6H-pyrrolo[3,4-c]pyrazol-6-one; trifluoroacetic acid
{"alternativeParents":["CHEMONTID:0004817","CHEMONTID:0002128","CHEMONTID:0003901","CHEMONTID:0001262","CHEMONTID:0001099","CHEMONTID:0001030","CHEMONTID:0003000","CHEMONTID:0000218","CHEMONTID:0001664","CHEMONTID:0000090","CHEMONTID:0004144","CHEMONTID:0000347","CHEMONTID:0000160","CHEMONTID:0002228","CHEMONTID:000120...
null
null
InChI=1S/C18H12N4O3/c23-16(14-6-2-8-19-11-14)20-18-22-21-17(25-18)13-5-1-4-12(10-13)15-7-3-9-24-15/h1-11H,(H,20,22,23)
BGFNMPGGCYCTHR-UHFFFAOYSA-N
C1=CC(=CC(=C1)C2=NN=C(O2)NC(=O)C3=CN=CC=C3)C4=CC=CO4
C18H12N4O3
C1=CC(=CC(=C1)C2=NN=C(O2)NC(=O)C3=CN=CC=C3)C4=CC=CO4
N-[5-[3-(furan-2-yl)phenyl]-1,3,4-oxadiazol-2-yl]pyridine-3-carboxamide
N-{5-[3-(furan-2-yl)phenyl]-1,3,4-oxadiazol-2-yl}pyridine-3-carboxamide
null
null
null
InChI=1S/C16H23FN4O2Si/c1-24(2,3)9-8-23-11-20-16(22)21-14(6-7-15(21)19-20)13-5-4-12(17)10-18-13/h4-5,10,14H,6-9,11H2,1-3H3
BGFPMQMZWRNULA-UHFFFAOYSA-N
C[Si](C)(C)CCOCN1C(=O)N2C(CCC2=N1)C3=NC=C(C=C3)F
C16H23FN4O2Si
C[Si](C)(C)CCOCN1C(=O)N2C(CCC2=N1)C3=NC=C(C=C3)F
5-(5-fluoropyridin-2-yl)-2-(2-trimethylsilylethoxymethyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-one
5-(5-fluoropyridin-2-yl)-2-{[2-(trimethylsilyl)ethoxy]methyl}-2H,3H,5H,6H,7H-pyrrolo[2,1-c][1,2,4]triazol-3-one
null
null
null
InChI=1S/C22H26N6O2/c1-14-11-25-22(27-20(14)24-13-16-5-4-8-28(2)21(16)29)26-18-9-17-12-23-7-6-15(17)10-19(18)30-3/h4-5,8-11,23H,6-7,12-13H2,1-3H3,(H2,24,25,26,27)
BGFPOKGKPDUHBQ-UHFFFAOYSA-N
COC1=C(NC2=NC=C(C)C(NCC3=CC=CN(C)C3=O)=N2)C=C2CNCCC2=C1
C22H26N6O2
null
null
3-[({2-[(6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-yl)amino]-5-methylpyrimidin-4-yl}amino)methyl]-1-methyl-1,2-dihydropyridin-2-one
null
null
null
InChI=1S/C20H19F4N5O4/c1-3-11(30)5-8-14-27-28-19(32-14)26-18(31)12-6-7-13(20(22,23)24)17(16(12)21)29(4-2)15-9-10-25-33-15/h6-7,9-10H,3-5,8H2,1-2H3,(H,26,28,31)
BGFUBGDFNCDMBM-UHFFFAOYSA-N
CCN(C1=CC=NO1)C1=C(C=CC(C(=O)NC2=NN=C(CCC(=O)CC)O2)=C1F)C(F)(F)F
C20H19F4N5O4
null
null
3-[ethyl(1,2-oxazol-5-yl)amino]-2-fluoro-N-[5-(3-oxopentyl)-1,3,4-oxadiazol-2-yl]-4-(trifluoromethyl)benzamide
null
null
null
InChI=1S/C21H19F3N8O5S/c1-4-38(36,37)19-17(27-15-7-12(5-6-28(15)19)31-9-13(8-25-31)32(34)35)29-11-20(2,3)30-10-14(21(22,23)24)26-16(30)18(29)33/h5-10H,4,11H2,1-3H3
BGFWFCMMJSFUMA-UHFFFAOYSA-N
CC[S](=O)(=O)C1=C(N=C2C=C(C=CN12)N1C=C(C=N1)[N](=O)=O)N1CC(C)(C)N2C=C(N=C2C1=O)C(F)(F)F
C21H19F3N8O5S
null
null
7-[3-(ethanesulfonyl)-7-(4-nitro-1H-pyrazol-1-yl)imidazo[1,2-a]pyridin-2-yl]-5,5-dimethyl-2-(trifluoromethyl)-5H,6H,7H,8H-imidazo[1,2-a]pyrazin-8-one
null
null
null
InChI=1S/C56H78N12O15S/c1-29(2)22-41(63-52(78)43(24-32-13-17-35(72)18-14-32)66-55(81)47(30(3)70)68-48(74)37(58)27-69)50(76)64-42(23-31-11-15-34(71)16-12-31)51(77)65-44(25-33-26-60-38-9-5-4-8-36(33)38)53(79)67-45(28-84)54(80)61-39(10-6-7-21-57)49(75)62-40(56(82)83)19-20-46(59)73/h4-5,8-9,11-18,26,29-30,37,39-45,47,60,69...
BGFWFYPKKVHBJO-LLFUNACESA-N
CC(C)C[C@H](NC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@@H](NC(=O)[C@@H](N)CO)[C@@H](C)O)C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)N[C@@H](CC1=CNC2=CC=CC=C12)C(=O)N[C@@H](CS)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(N)=O)C(O)=O
C56H78N12O15S
null
null
(2S)-2-[(2S)-6-amino-2-[(2R)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S,3R)-2-[(2S)-2-amino-3-hydroxypropanamido]-3-hydroxybutanamido]-3-(4-hydroxyphenyl)propanamido]-4-methylpentanamido]-3-(4-hydroxyphenyl)propanamido]-3-(1H-indol-3-yl)propanamido]-3-sulfanylpropanamido]hexanamido]-4-carbamoylbutanoic acid
null
null
null
InChI=1S/C26H28ClN3S/c27-21-12-13-26-24(20-21)30(23-10-4-5-11-25(23)31-26)15-7-6-14-28-16-18-29(19-17-28)22-8-2-1-3-9-22/h1-5,8-13,20H,6-7,14-19H2
BGFWJZIQPPFGFF-UHFFFAOYSA-N
C1CN(CCN1CCCCN2C3=CC=CC=C3SC4=C2C=C(C=C4)Cl)C5=CC=CC=C5
C26H28ClN3S
C1CN(CCN1CCCCN2C3=CC=CC=C3SC4=C2C=C(C=C4)Cl)C5=CC=CC=C5
2-chloro-10-[4-(4-phenylpiperazin-1-yl)butyl]phenothiazine
2-chloro-10-[4-(4-phenylpiperazin-1-yl)butyl]-10H-phenothiazine
null
null
null
InChI=1S/C24H28N8O4/c25-22-29-23(30-24-28-21(31-32(22)24)18-6-5-15-36-18)26-14-13-16-9-11-17(12-10-16)27-19(33)7-3-1-2-4-8-20(34)35/h5-6,9-12,15H,1-4,7-8,13-14H2,(H,27,33)(H,34,35)(H3,25,26,28,29,30,31)
BGFYQXDXHDPSBT-UHFFFAOYSA-N
NC1=NC(NCCC2=CC=C(NC(=O)CCCCCCC(O)=O)C=C2)=NC2=NC(=NN12)C1=CC=CO1
C24H28N8O4
null
null
7-{[4-(2-{[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]amino}ethyl)phenyl]carbamoyl}heptanoic acid
null
null
null
InChI=1S/C29H27BrN2O3S/c1-17(2)14-24-31-16-23(29(35)32(24)21-12-10-20(30)11-13-21)27(34)25-26(33)18-8-9-19(15-18)28(25)36-22-6-4-3-5-7-22/h3-7,10-13,16-19H,8-9,14-15H2,1-2H3
BGGAIHQPRXGSRX-UHFFFAOYSA-N
CC(C)CC1=NC=C(C(=O)C2=C(SC3=CC=CC=C3)C3CCC(C3)C2=O)C(=O)N1C1=CC=C(Br)C=C1
C29H27BrN2O3S
CC(C)CC1=NC=C(C(=O)C2=C(SC3=CC=CC=C3)C3CCC(C3)C2=O)C(=O)N1C1=CC=C(Br)C=C1
null
3-(4-bromophenyl)-2-(2-methylpropyl)-5-[4-oxo-2-(phenylsulfanyl)bicyclo[3.2.1]oct-2-ene-3-carbonyl]-3,4-dihydropyrimidin-4-one
null
null
null
InChI=1S/C11H10Cl2N2O2S2/c1-6(10(16)19-11-14-4-5-18-11)17-7-2-3-8(12)15-9(7)13/h2-3,6H,4-5H2,1H3
BGGFVFKAQDEPLJ-UHFFFAOYSA-N
CC(OC1=C(Cl)N=C(Cl)C=C1)C(=O)SC1=NCCS1
C11H10Cl2N2O2S2
null
null
2-[(2,6-dichloropyridin-3-yl)oxy]-1-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)propan-1-one
null
null
null
InChI=1S/C22H14ClF3N6O2/c1-31-21(33)32(30-29-31)19-8-4-7-17(23)15(19)12-34-20-10-9-14(18(11-27)28-20)13-5-2-3-6-16(13)22(24,25)26/h2-10H,12H2,1H3
BGGJRKYAGHHKFV-UHFFFAOYSA-N
CN1N=NN(C1=O)C1=C(COC2=NC(C#N)=C(C=C2)C2=C(C=CC=C2)C(F)(F)F)C(Cl)=CC=C1
C22H14ClF3N6O2
null
null
6-{[2-chloro-6-(4-methyl-5-oxo-4,5-dihydro-1H-1,2,3,4-tetrazol-1-yl)phenyl]methoxy}-3-[2-(trifluoromethyl)phenyl]pyridine-2-carbonitrile
null
null
null
InChI=1S/C21H29F3OS/c1-19(2)17-8-6-14-5-7-15(25-4)13-16(14)20(17,3)10-9-18(19)26-12-11-21(22,23)24/h5,7,13,17-18H,6,8-12H2,1-4H3/t17-,18-,20+/m0/s1
BGGOAAZDMFWHKP-AXPCPNSHSA-N
[H][C@@]12CCC3=CC=C(OC)C=C3[C@@]1(C)CC[C@H](SCCC(F)(F)F)C2(C)C
C21H29F3OS
null
null
(2S,4aS,10aR)-6-methoxy-1,1,4a-trimethyl-2-[(3,3,3-trifluoropropyl)sulfanyl]-1,2,3,4,4a,9,10,10a-octahydrophenanthrene
null
null
null
InChI=1S/C11H10O6/c1-14-7-3-6(4-12)8(11(13)15-2)10-9(7)16-5-17-10/h3-4H,5H2,1-2H3
BGGPCYSYMNBRGX-UHFFFAOYSA-N
COC1=C2C(=C(C(=C1)C=O)C(=O)OC)OCO2
C11H10O6
COC1=C2C(=C(C(=C1)C=O)C(=O)OC)OCO2
methyl 5-formyl-7-methoxy-1,3-benzodioxole-4-carboxylate
methyl 5-formyl-7-methoxy-2H-1,3-benzodioxole-4-carboxylate
{"intermediateNodes":["CHEMONTID:0002344"],"alternativeParents":["CHEMONTID:0000296","CHEMONTID:0000138","CHEMONTID:0003213","CHEMONTID:0000128","CHEMONTID:0003416","CHEMONTID:0004140","CHEMONTID:0001137","CHEMONTID:0001656","CHEMONTID:0003940","CHEMONTID:0004150"],"substituents":["P-methoxybenzoic acid or derivatives"...
{"fi":1,"ep":1}
null
InChI=1S/C25H7BrCl5F3O7/c26-9-4-7-10(5-11(9)39-23(37)25(32,33)34)38-21-8(3-6-1-2-12(35)40-20(6)19(21)31)24(7)14-13(22(36)41-24)15(27)17(29)18(30)16(14)28/h3-5H,1-2H2
BGGQBXKFYYDOLG-UHFFFAOYSA-N
C1CC(=O)OC2=C(C3=C(C=C21)C4(C5=CC(=C(C=C5O3)OC(=O)C(F)(F)F)Br)C6=C(C(=C(C(=C6Cl)Cl)Cl)Cl)C(=O)O4)Cl
C25H7BrCl5F3O7
C1CC(=O)OC2=C(C3=C(C=C21)C4(C5=CC(=C(C=C5O3)OC(=O)C(F)(F)F)Br)C6=C(C(=C(C(=C6Cl)Cl)Cl)Cl)C(=O)O4)Cl
(8'-bromo-4,5,6,7,12'-pentachloro-2',3-dioxospiro[2-benzofuran-1,6'-3,4-dihydropyrano[3,2-b]xanthene]-9'-yl) 2,2,2-trifluoroacetate
3'-bromo-4,5,6,7,11'-pentachloro-3,9'-dioxo-8',9'-dihydro-3H,7'H-10',12'-dioxaspiro[2-benzofuran-1,5'-tetracen]-2'-yl 2,2,2-trifluoroacetate
{"intermediateNodes":[],"alternativeParents":["CHEMONTID:0000200","CHEMONTID:0003543","CHEMONTID:0002642","CHEMONTID:0002463","CHEMONTID:0001873","CHEMONTID:0002319","CHEMONTID:0001578","CHEMONTID:0003408","CHEMONTID:0000346","CHEMONTID:0001030","CHEMONTID:0001029","CHEMONTID:0003888","CHEMONTID:0003001","CHEMONTID:000...
{"ep":1,"us":8}
null
InChI=1S/C21H29N3O5/c1-2-3-4-5-9-17-22-12-16(21(27)23(17)13-14-7-6-8-14)20(26)18(24(28)29)19(25)15-10-11-15/h12,14-15,25H,2-11,13H2,1H3
BGGRGNMWQYXSDY-UHFFFAOYSA-N
CCCCCCC1=NC=C(C(=O)C(=C(O)C2CC2)[N](=O)=O)C(=O)N1CC1CCC1
C21H29N3O5
null
null
3-(cyclobutylmethyl)-5-(3-cyclopropyl-3-hydroxy-2-nitroprop-2-enoyl)-2-hexyl-3,4-dihydropyrimidin-4-one
null
null
null
InChI=1S/C17H20N2O4/c1-23-17(22)10-6-9-16(21)15(20)8-5-3-2-4-7-14-13-18-11-12-19-14/h2-3,5,8,11-13,15-16,20-21H,6,9-10H2,1H3/b3-2+,8-5+/t15-,16+/m1/s1
BGHAPDPTNITNMC-ZXUGHIAQSA-N
COC(=O)CCC[C@H](O)[C@H](O)\C=C\C=C\C#CC1=NC=CN=C1
C17H20N2O4
COC(=O)CCCC(O)C(O)C=CC=CC#CC1=NC=CN=C1
methyl (5S,6R,7E,9E)-5,6-dihydroxy-12-pyrazin-2-yldodeca-7,9-dien-11-ynoate
methyl (5S,6R,7E,9E)-5,6-dihydroxy-12-(pyrazin-2-yl)dodeca-7,9-dien-11-ynoate
{"alternativeParents":["CHEMONTID:0000067","CHEMONTID:0003416","CHEMONTID:0004144","CHEMONTID:0001661","CHEMONTID:0002467","CHEMONTID:0001137","CHEMONTID:0004139","CHEMONTID:0000278","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0001831"],"directParent":"CHEMONTID:0003417","intermediateNodes":[],"kingdom":"CHEMONT...
null
null
InChI=1S/C21H19FN4OS/c1-3-4-5-16-6-8-19(25-10-16)21(15(2)17-11-23-14-24-12-17)26-27-13-18-7-9-20(22)28-18/h6-12,14-15H,3,13H2,1-2H3
BGHGMJFTJOJPCY-UHFFFAOYSA-N
CCC#CC1=CC=C(N=C1)C(=NOCC1=CC=C(F)S1)C(C)C1=CN=CN=C1
C21H19FN4OS
null
null
{1-[5-(but-1-yn-1-yl)pyridin-2-yl]-2-(pyrimidin-5-yl)propylidene}[(5-fluorothiophen-2-yl)methoxy]amine
null
null
null
InChI=1S/C24H24ClFN2O3/c1-4-30-23(29)24(2,3)31-18-7-5-6-17(12-18)22(26)13-19-20(14-28-15-21(19)25)16-8-10-27-11-9-16/h5-12,14-15,22H,4,13H2,1-3H3
BGHJPWDGDPIGKP-UHFFFAOYSA-N
CCOC(=O)C(C)(C)OC1=CC=CC(=C1)C(F)CC1=C(Cl)C=NC=C1C1=CC=NC=C1
C24H24ClFN2O3
null
null
ethyl 2-[3-(2-{5-chloro-[3,4'-bipyridin]-4-yl}-1-fluoroethyl)phenoxy]-2-methylpropanoate
null
null
null
InChI=1S/C24H21N5O/c25-11-17-4-1-2-6-19(17)16-7-8-22-20(10-16)21(13-28-22)23-14-27-15-24(29-23)30-18-5-3-9-26-12-18/h1-2,4,6-8,10,13-15,18,26,28H,3,5,9,12H2/t18-/m1/s1
BGHMGOJJOCUHMS-GOSISDBHSA-N
N#CC1=C(C=CC=C1)C1=CC=C2NC=C(C2=C1)C1=NC(O[C@@H]2CCCNC2)=CN=C1
C24H21N5O
N#CC1=C(C=CC=C1)C1=CC=C2NC=C(C2=C1)C1=NC(OC2CCCNC2)=CN=C1
2-[3-[6-[(3R)-piperidin-3-yl]oxypyrazin-2-yl]-1H-indol-5-yl]benzonitrile
2-(3-{6-[(3R)-piperidin-3-yloxy]pyrazin-2-yl}-1H-indol-5-yl)benzonitrile
null
{"ep":1}
null
InChI=1S/C23H29Cl2F2N3O/c1-4-5-6-7-8-11-17-20(23(25)29-28-22(17)24)21-18(26)14-16(15-19(21)27)31-13-10-9-12-30(2)3/h8,11,14-15H,4-7,9-10,12-13H2,1-3H3
BGHVWEPUOAHOJA-UHFFFAOYSA-N
CCCCCC=CC1=C(Cl)N=NC(Cl)=C1C1=C(F)C=C(OCCCCN(C)C)C=C1F
C23H29Cl2F2N3O
null
null
(4-{4-[3,6-dichloro-5-(hept-1-en-1-yl)pyridazin-4-yl]-3,5-difluorophenoxy}butyl)dimethylamine
null
null
null
InChI=1S/C38H58O8/c1-9-11-29(42)45-22-38-24(19-33(3,4)31(44)32(38)46-30(43)12-10-2)23-13-14-26-34(5)17-16-27(40)35(6,21-39)25(34)15-18-36(26,7)37(23,8)20-28(38)41/h9-13,24-28,31-32,39-41,44H,14-22H2,1-8H3/b11-9+,12-10+/t24-,25+,26+,27-,28+,31-,32-,34-,35+,36+,37+,38-/m0/s1
BGHZZRQUTAPYIK-GKOZCFAHSA-N
[H][C@@]12CC(C)(C)[C@@H](O)[C@H](OC(=O)\C=C\C)[C@]1(COC(=O)\C=C\C)[C@H](O)C[C@]1(C)C2=CC[C@]2([H])[C@@]3(C)CC[C@H](O)[C@](C)(CO)[C@]3([H])CC[C@@]12C
C38H58O8
null
null
[(3R,4R,4aR,5R,6aS,6bR,8aR,9S,10S,12aR,12bR,14bS)-4-[(2E)-but-2-enoyloxy]-3,5,10-trihydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicen-4a-yl]methyl (2E)-but-2-enoate
null
null
null
InChI=1S/C19H36Si/c1-7-9-11-13-15-17-19(16-14-12-10-8-2)18(3)20(4,5)6/h13,15,17H,3,7-12,14,16H2,1-2,4-6H3/b15-13-,19-17-
BGIBNUWUOUUZTA-JBXYUQJJSA-N
CCCCCC\C(=C\C=C/CCCC)C(=C)[Si](C)(C)C
C19H36Si
CCCCCCC(=CC=CCCCC)C(=C)[Si](C)(C)C
null
[(3Z,5Z)-3-hexyldeca-1,3,5-trien-2-yl]trimethylsilane
null
null
null
InChI=1S/C13H28N4.ClHO4.Cl.Cu/c1-4-12(16-8-1)10-14-6-3-7-15-11-13-5-2-9-17-13;2-1(3,4)5;;/h12-17H,1-11H2;(H,2,3,4,5);;/q;;-1;+2/p-1
BGICTBYRJBFDLB-UHFFFAOYSA-M
[O-][Cl](=O)(=O)=O.[Cl-][Cu++]123[NH](CC4CCC[NH]14)CCC[NH]2CC1CCC[NH]31
C13H28Cl2CuN4O4
null
null
null
null
null
null
InChI=1S/C22H21F3N4O4.2H2O/c23-22(24,25)21-27-17-3-1-2-4-18(17)29(21)11-13-5-7-14(8-6-13)19(30)26-16-9-10-33-12-15(16)20(31)28-32;;/h1-8,15-16,32H,9-12H2,(H,26,30)(H,28,31);2*1H2/t15-,16+;;/m0../s1
BGIFEVOCWJFLAU-SLAHTUFOSA-N
O.O.ONC(=O)[C@H]1COCC[C@H]1NC(=O)C1=CC=C(CN2C3=CC=CC=C3N=C2C(F)(F)F)C=C1
C22H25F3N4O6
null
null
(3R,4R)-N-hydroxy-4-(4-{[2-(trifluoromethyl)-1H-1,3-benzodiazol-1-yl]methyl}benzamido)oxane-3-carboxamide dihydrate
null
null
null
InChI=1S/C27H27N5O2/c1-16-8-7-9-25(32-27(33)31(6)29-30-32)24(16)15-34-26-13-22(14-28)23(12-19(26)4)21-10-17(2)20(5)18(3)11-21/h7-13H,15H2,1-6H3
BGIGWECTGCATLA-UHFFFAOYSA-N
CN1N=NN(C1=O)C1=C(COC2=CC(C#N)=C(C=C2C)C2=CC(C)=C(C)C(C)=C2)C(C)=CC=C1
C27H27N5O2
null
null
3',4',5,5'-tetramethyl-4-{[2-methyl-6-(4-methyl-5-oxo-4,5-dihydro-1H-1,2,3,4-tetrazol-1-yl)phenyl]methoxy}-[1,1'-biphenyl]-2-carbonitrile
null
null
null
InChI=1S/C14H12F3IN8O3S/c1-8-4-3-5-10(26-13(27)24(2)22-23-26)9(8)7-30-12(28-14(15,16)17)20-29-25-6-11(18)19-21-25/h3-6H,7H2,1-2H3
BGIJKGJUKHNLMM-UHFFFAOYSA-N
CN1N=NN(C1=O)C1=C(CSC(OC(F)(F)F)=NON2C=C(I)N=N2)C(C)=CC=C1
C14H12F3IN8O3S
null
null
1-(2-{[({[(4-iodo-1H-1,2,3-triazol-1-yl)oxy]imino}(trifluoromethoxy)methyl)sulfanyl]methyl}-3-methylphenyl)-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C17H27F3N2O4Si/c1-4-24-27(25-5-2,26-6-3)12-8-11-21-16(23)22-15-10-7-9-14(13-15)17(18,19)20/h7,9-10,13H,4-6,8,11-12H2,1-3H3,(H2,21,22,23)
BGIOIAYWNXTAFX-UHFFFAOYSA-N
CCO[Si](CCCNC(=O)NC1=CC(=CC=C1)C(F)(F)F)(OCC)OCC
C17H27F3N2O4Si
null
null
3-[3-(triethoxysilyl)propyl]-1-[3-(trifluoromethyl)phenyl]urea
null
null
null
InChI=1S/C22H20BrF3N6O2S/c1-12-8-18(15(22(24,25)26)9-13(12)16-10-30(2)20(23)27-16)34-11-14-17(6-5-7-19(14)35-4)32-21(33)31(3)28-29-32/h5-10H,11H2,1-4H3
BGIPHLOAPCRWRP-UHFFFAOYSA-N
CSC1=CC=CC(N2N=NN(C)C2=O)=C1COC1=C(C=C(C2=CN(C)C(Br)=N2)C(C)=C1)C(F)(F)F
C22H20BrF3N6O2S
null
null
1-(2-{[4-(2-bromo-1-methyl-1H-imidazol-4-yl)-5-methyl-2-(trifluoromethyl)phenoxy]methyl}-3-(methylsulfanyl)phenyl)-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/2C9H6ClNO.Mg/c2*10-7-3-4-8(12)9-6(7)2-1-5-11-9;/h2*1-5,12H;/q;;+2/p-2
BGIQPEZLOQSCLB-UHFFFAOYSA-L
C1=CC2=C(C=CC(=C2N=C1)[O-])Cl.C1=CC2=C(C=CC(=C2N=C1)[O-])Cl.[Mg+2]
C18H10Cl2MgN2O2
C1=CC2=C(C=CC(=C2N=C1)[O-])Cl.C1=CC2=C(C=CC(=C2N=C1)[O-])Cl.[Mg+2]
magnesium bis(5-chloroquinolin-8-olate)
null
{"alternativeParents":["CHEMONTID:0002536","CHEMONTID:0000089","CHEMONTID:0001030","CHEMONTID:0004144","CHEMONTID:0004491","CHEMONTID:0004139","CHEMONTID:0000323","CHEMONTID:0000278","CHEMONTID:0001516","CHEMONTID:0003610","CHEMONTID:0003940","CHEMONTID:0004150"],"directParent":"CHEMONTID:0004008","intermediateNodes":[...
{"us":4}
null
InChI=1S/C7H5.C6H7.6CO.Co.Mn/c1-7-5-3-2-4-6-7;1-6-4-2-3-5-6;6*1-2;;/h2-6H;2-5H,1H3;;;;;;;;/q-3;-1;;;;;;;2*+2
BGIVPXAAQDXSKJ-UHFFFAOYSA-N
[Mn++]1234(=[C-3]([Co++](C#[O])(C#[O])(C#[O])C#[O])C5=CC=CC=C5)([C-]5(C)[CH]1=[CH]2[CH]3=[CH]45)(C#[O])C#[O]
C19H12CoMnO6
[Mn++]1234(=[C-3]([Co++](C#[O])(C#[O])(C#[O])C#[O])C5=CC=CC=C5)([C-]5(C)[CH]1=[CH]2[CH]3=[CH]45)(C#[O])C#[O]
null
{[1,1-bis(hydroxymethyl)-2-methyl-1-manganapentacyclo[2.2.0.0¹,³.0¹,⁵.0²,⁶]hexa-3,5-diene-1,1-bis(ylium)-2-uid-1-ylidene](phenyl)methanetriuidyl}tetrakis(hydroxymethyl)cobaltbis(ylium)
null
null
null
InChI=1S/C21H21ClO3/c1-5-11-7-8-13(12(6-2)9-11)15-18(23)16-17(19(15)24)21(4)14(22)10-20(16,3)25-21/h1,7-9,14,16-17,24H,6,10H2,2-4H3
BGIZGLKLJBUASN-UHFFFAOYSA-N
CCC1=C(C=CC(=C1)C#C)C1=C(O)C2C(C1=O)C1(C)CC(Cl)C2(C)O1
C21H21ClO3
null
null
8-chloro-4-(2-ethyl-4-ethynylphenyl)-5-hydroxy-1,7-dimethyl-10-oxatricyclo[5.2.1.0²,⁶]dec-4-en-3-one
null
null
null
InChI=1S/C35H47FN8O9/c1-34(22-24-15-6-7-16-25(24)36,30(48)39-27(29(46)47)17-10-14-23-12-4-3-5-13-23)42-31(49)35(19-8-9-20-35)41-28(45)26(40-33(50)53-2)18-11-21-38-32(37)43-44(51)52/h3-7,12-13,15-16,26-27H,8-11,14,17-22H2,1-2H3,(H,39,48)(H,40,50)(H,41,45)(H,42,49)(H,46,47)(H3,37,38,43)/t26-,27?,34?/m0/s1
BGJCNLTZRMTGBK-WZDFBWDZSA-N
COC(=O)N[C@@H](CCCNC(=N)N[N](=O)=O)C(=O)NC1(CCCC1)C(=O)NC(C)(CC1=C(F)C=CC=C1)C(=O)NC(CCCC1=CC=CC=C1)C(O)=O
C35H47FN8O9
null
null
2-{2-[(2-fluorophenyl)methyl]-2-({1-[(2S)-2-[(methoxycarbonyl)amino]-5-(N'-nitrocarbamimidamido)pentanamido]cyclopentyl}formamido)propanamido}-5-phenylpentanoic acid
null
null
null
InChI=1S/C28H37N5O5S2/c1-15-17-10-18(34)21-27-7-4-6-26(2,3)19(27)11-20(28(21,22(15)35)23(17)36)38-24(27)37-9-5-8-33-12-16(30-32-33)13-39-25-31-29-14-40-25/h12,14,17-21,23-24,34,36H,1,4-11,13H2,2-3H3/t17-,18-,19+,20+,21-,23?,24-,27+,28+/m0/s1
BGJGNKUEBAGYGG-VVGFKYBKSA-N
[H][C@@]12C[C@H](O)[C@]3([H])[C@@](C1O)(C(=O)C2=C)[C@@]1([H])C[C@]2([H])C(C)(C)CCC[C@]32[C@@H](OCCCN2C=C(CSC3=NN=CS3)N=N2)O1
C28H37N5O5S2
[H]C12CC(O)C3([H])C(C1O)(C(=O)C2=C)C1([H])CC2([H])C(C)(C)CCCC32C(OCCCN2C=C(CSC3=NN=CS3)N=N2)O1
null
(1R,2S,3S,5S,8S,9R,11R,16S)-3,18-dihydroxy-12,12-dimethyl-6-methylidene-16-(3-{4-[(1,3,4-thiadiazol-2-ylsulfanyl)methyl]-1H-1,2,3-triazol-1-yl}propoxy)-17-oxapentacyclo[7.6.2.1⁵,⁸.0¹,¹¹.0²,⁸]octadecan-7-one
null
null
null
InChI=1S/C29H21BrO6/c1-17(31)34-23-12-13-25-26-19(23)10-11-21(30)28(26)36-29(35-25)15-14-22(32)27-20(29)8-5-9-24(27)33-16-18-6-3-2-4-7-18/h2-13H,14-16H2,1H3/t29-/m0/s1
BGJHIZMEGYSQLB-LJAQVGFWSA-N
CC(=O)OC1=C2C=CC(=C3C2=C(C=C1)O[C@]4(O3)CCC(=O)C5=C4C=CC=C5OCC6=CC=CC=C6)Br
C29H21BrO6
CC(=O)OC1=C2C=CC(=C3C2=C(C=C1)OC4(O3)CCC(=O)C5=C4C=CC=C5OCC6=CC=CC=C6)Br
[(1S)-12'-bromo-4-oxo-5-phenylmethoxyspiro[2,3-dihydronaphthalene-1,3'-2,4-dioxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaene]-8'-yl] acetate
(1S)-5-(benzyloxy)-6'-bromo-4-oxo-3,4-dihydro-2H-2',4'-dioxaspiro[naphthalene-1,3'-tricyclo[7.3.1.0⁵,¹³]tridecane]-1'(12'),5',7',9'(13'),10'-pentaen-10'-yl acetate
null
null
null
InChI=1S/C28H27N3O2/c32-27(20-7-3-1-4-8-20)29-23-13-11-19(12-14-23)26-18-22-17-24(15-16-25(22)31-26)30-28(33)21-9-5-2-6-10-21/h2,5-6,9-18,20,31H,1,3-4,7-8H2,(H,29,32)(H,30,33)
BGJIDQIBCDUJQT-UHFFFAOYSA-N
O=C(NC1=CC=C(C=C1)C1=CC2=CC(NC(=O)C3=CC=CC=C3)=CC=C2N1)C1CCCCC1
C28H27N3O2
C1CCC(CC1)C(=O)NC2=CC=C(C=C2)C3=CC4=C(N3)C=CC(=C4)NC(=O)C5=CC=CC=C5
N-[2-[4-(cyclohexanecarbonylamino)phenyl]-1H-indol-5-yl]benzamide
N-[2-(4-cyclohexaneamidophenyl)-1H-indol-5-yl]benzamide
{"intermediateNodes":[],"alternativeParents":["CHEMONTID:0002334","CHEMONTID:0000178","CHEMONTID:0000285","CHEMONTID:0003282","CHEMONTID:0000321","CHEMONTID:0004144","CHEMONTID:0001663","CHEMONTID:0004139","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0001831"],"substituents":["2-phenylindole","2-phenylpyrrole","B...
{"us":1}
null
InChI=1S/C13H12Cl2N4O4/c1-3-16-22-6-8-9(14)5-4-7(10(8)15)12(20)17-11-13(21-2)19-23-18-11/h3-5H,6H2,1-2H3,(H,17,18,20)
BGJRCMOMFHBRHW-UHFFFAOYSA-N
COC1=NON=C1NC(=O)C1=C(Cl)C(CON=CC)=C(Cl)C=C1
C13H12Cl2N4O4
null
null
2,4-dichloro-3-{[(ethylideneamino)oxy]methyl}-N-(4-methoxy-1,2,5-oxadiazol-3-yl)benzamide
null
null
null
InChI=1S/C3H6O3/c1-4-2-6-3-5-1/h1-3H2/i4+2
BGJSXRVXTHVRSN-DOMIDYPGSA-N
C1OC[18O]CO1
C3H6O3
null
null
(1-¹⁸O)-1,3,5-trioxane
null
null
null
InChI=1S/C18H17ClF3N5/c19-13-3-1-6-23-16(13)26-7-2-8-27(10-9-26)17-24-14-5-4-12(18(20,21)22)11-15(14)25-17/h1,3-6,11H,2,7-10H2,(H,24,25)
BGJTYZAHKYAZPR-UHFFFAOYSA-N
C1CN(CCN(C1)C2=NC3=C(N2)C=C(C=C3)C(F)(F)F)C4=C(C=CC=N4)Cl
C18H17ClF3N5
C1CN(CCN(C1)C2=NC3=C(N2)C=C(C=C3)C(F)(F)F)C4=C(C=CC=N4)Cl
2-[4-(3-chloro-2-pyridinyl)-1,4-diazepan-1-yl]-6-(trifluoromethyl)-1H-benzimidazole
2-[4-(3-chloropyridin-2-yl)-1,4-diazepan-1-yl]-6-(trifluoromethyl)-1H-1,3-benzodiazole
{"intermediateNodes":[],"alternativeParents":["CHEMONTID:0003901","CHEMONTID:0000283","CHEMONTID:0002923","CHEMONTID:0003886","CHEMONTID:0002448","CHEMONTID:0001030","CHEMONTID:0001225","CHEMONTID:0004144","CHEMONTID:0004139","CHEMONTID:0001517","CHEMONTID:0001516","CHEMONTID:0004150","CHEMONTID:0001027"],"substituents...
{"us":3}
null
InChI=1S/C25H26BrF3N2O4/c1-5-8-15-11-12-16-17(9-7-10-18(16)26)19(15)20-21(35-24(33)34-14(3)4)22(25(27,28)29)30-31(13-6-2)23(20)32/h7,9-12,14H,5-6,8,13H2,1-4H3
BGJVBYDTSAJHCL-UHFFFAOYSA-N
CCCN1N=C(C(OC(=O)OC(C)C)=C(C1=O)C1=C(CCC)C=CC2=C1C=CC=C2Br)C(F)(F)F
C25H26BrF3N2O4
null
null
5-(5-bromo-2-propylnaphthalen-1-yl)-6-oxo-1-propyl-3-(trifluoromethyl)-1,6-dihydropyridazin-4-yl propan-2-yl carbonate
null
null
null
InChI=1S/C19H17F5N2O3S/c1-4-13(30-5-2)12-6-9-10(20)7-11(21)16(17(9)29-12)26-15(27)8-14(19(22,23)24)25(3)18(26)28/h6-8,13H,4-5H2,1-3H3
BGJWOMMKWGTGQT-UHFFFAOYSA-N
CCSC(CC)C1=CC2=C(F)C=C(F)C(N3C(=O)C=C(N(C)C3=O)C(F)(F)F)=C2O1
C19H17F5N2O3S
null
null
3-{2-[1-(ethylsulfanyl)propyl]-4,6-difluoro-1-benzofuran-7-yl}-1-methyl-6-(trifluoromethyl)-1,2,3,4-tetrahydropyrimidine-2,4-dione
null
null
null
InChI=1S/C11H19NOS2/c1-3-4-5-6-7-8-10(9-12)13-11(14)15-2/h10H,3-8H2,1-2H3
BGJZACDVPAHOCK-UHFFFAOYSA-N
null
C11H19NOS2
null
O-(1-cyanooctyl) methylsulfanylmethanethioate
2-{[(methylsulfanyl)methanethioyl]oxy}nonanenitrile
null
null
null
InChI=1S/C27H19BrN2O/c1-31-21-12-14-22-19(15-21)9-13-23-25(17-5-3-2-4-6-17)24(16-29)26(30-27(22)23)18-7-10-20(28)11-8-18/h2-8,10-12,14-15H,9,13H2,1H3
BGJZFYQDCALCGO-UHFFFAOYSA-N
COC1=CC=C2C(CCC3=C(C4=CC=CC=C4)C(C#N)=C(N=C23)C2=CC=C(Br)C=C2)=C1
C27H19BrN2O
COC1=CC=C2C(CCC3=C(C4=CC=CC=C4)C(C#N)=C(N=C23)C2=CC=C(Br)C=C2)=C1
null
2-(4-bromophenyl)-8-methoxy-4-phenyl-5H,6H-benzo[h]quinoline-3-carbonitrile
null
null
null
InChI=1S/C14H10ClIN4OS/c1-7-4-17-12(10-3-11(16)20-22-10)13(8(7)2)21-14-18-5-9(15)6-19-14/h3-6H,1-2H3
BGKBYJMRKAHEOU-UHFFFAOYSA-N
CC1=C(C)C(OC2=NC=C(Cl)C=N2)=C(N=C1)C1=CC(I)=NS1
C14H10ClIN4OS
null
null
5-chloro-2-{[2-(3-iodo-1,2-thiazol-5-yl)-4,5-dimethylpyridin-3-yl]oxy}pyrimidine
null
null
null
InChI=1S/C24H22F3N3O3S/c1-5-17-21(33-23(32)13(3)4)20(22(31)30(6-2)29-17)19-16-9-7-8-14(12-28)15(16)10-11-18(19)34-24(25,26)27/h7-11,13H,5-6H2,1-4H3
BGKGBPPZKOBZRN-UHFFFAOYSA-N
CCN1N=C(CC)C(OC(=O)C(C)C)=C(C1=O)C1=C(SC(F)(F)F)C=CC2=C1C=CC=C2C#N
C24H22F3N3O3S
null
null
5-{5-cyano-2-[(trifluoromethyl)sulfanyl]naphthalen-1-yl}-1,3-diethyl-6-oxo-1,6-dihydropyridazin-4-yl 2-methylpropanoate
null
null
null
InChI=1S/C24H30N4O5/c1-16-14-25-8-4-19(16)17-5-9-27(10-6-17)24(31)21-13-22(29)28(15-18-3-2-12-33-18)11-7-20(21)23(30)26-32/h2-4,8,12,14,17,20-21,32H,5-7,9-11,13,15H2,1H3,(H,26,30)/t20-,21-/m0/s1
BGKGTOXPPMXWFT-SFTDATJTSA-N
CC1=CN=CC=C1C1CCN(CC1)C(=O)[C@H]1CC(=O)N(CC2=CC=CO2)CC[C@@H]1C(=O)NO
C24H30N4O5
null
null
(4S,5S)-1-[(furan-2-yl)methyl]-N-hydroxy-5-[4-(3-methylpyridin-4-yl)piperidine-1-carbonyl]-7-oxoazepane-4-carboxamide
null
null
null
InChI=1S/C48H27BN2O4/c1-2-11-28(12-3-1)29-21-23-30(24-22-29)51-36-27-44-43(53-40-18-8-9-19-41(40)54-44)26-33(36)45-46-37(25-32-31-13-4-6-16-38(31)55-48(32)45)50-35-15-5-7-17-39(35)52-42-20-10-14-34(47(42)50)49(46)51/h1-27H
BGKGYXZACQDJPL-UHFFFAOYSA-N
B12C3=C4C(=CC=C3)OC5=CC=CC=C5N4C6=C1C(=C7C(=C6)C8=CC=CC=C8O7)C9=CC1=C(C=C9N2C2=CC=C(C=C2)C2=CC=CC=C2)OC2=CC=CC=C2O1
C48H27BN2O4
B12C3=C4C(=CC=C3)OC5=CC=CC=C5N4C6=C1C(=C7C(=C6)C8=CC=CC=C8O7)C9=CC1=C(C=C9N2C2=CC=C(C=C2)C2=CC=CC=C2)OC2=CC=CC=C2O1
27-(4-phenylphenyl)-3,20,31,38-tetraoxa-13,27-diaza-26-boraundecacyclo[24.15.1.113,21.02,10.04,9.012,42.014,19.028,41.030,39.032,37.025,43]tritetraconta-1,4,6,8,10,12(42),14,16,18,21,23,25(43),28,30(39),32,34,36,40-octadecaene
27-{[1,1'-biphenyl]-4-yl}-3,20,31,38-tetraoxa-13,27-diaza-26-boraundecacyclo[24.15.1.1¹³,²¹.0²,¹⁰.0⁴,⁹.0¹²,⁴².0¹⁴,¹⁹.0²⁸,⁴¹.0³⁰,³⁹.0³²,³⁷.0²⁵,⁴³]tritetraconta-1,4,6,8,10,12(42),14,16,18,21(43),22,24,28,30(39),32,34,36,40-octadecaene
null
null
null
InChI=1S/C16H14Cl2F2N2/c1-4-8(2)9(3)12-13(16(18)22-21-15(12)17)10-6-5-7-11(19)14(10)20/h4-7,9H,1-3H3
BGKHPMSBOZWSAN-UHFFFAOYSA-N
CC=C(C)C(C)C1=C(Cl)N=NC(Cl)=C1C1=C(F)C(F)=CC=C1
C16H14Cl2F2N2
null
null
3,6-dichloro-4-(2,3-difluorophenyl)-5-(3-methylpent-3-en-2-yl)pyridazine
null
null
null
InChI=1S/C27H35NO2S2/c1-21(2)30-25-14-7-15-26(20-25)31-18-16-27(28-23-12-6-13-24(19-23)29-3)32-17-8-11-22-9-4-5-10-22/h6-7,12-16,18-22H,4-5,8-11,17H2,1-3H3/b18-16+,28-27?
BGKKFHGRFONTQD-DKWCUGEOSA-N
COC1=CC=CC(=C1)N=C(SCCCC1CCCC1)\C=C\SC1=CC(OC(C)C)=CC=C1
C27H35NO2S2
null
null
(2E)-1-[(3-cyclopentylpropyl)sulfanyl]-N-(3-methoxyphenyl)-3-{[3-(propan-2-yloxy)phenyl]sulfanyl}prop-2-en-1-imine
null
null
null
InChI=1S/C29H21N3O2S2/c1-34-23-16-10-9-15-22(23)32-28(33)26-25(31-29(32)35-2)24-20(18-11-5-3-6-12-18)17-21(30-27(24)36-26)19-13-7-4-8-14-19/h3-17H,1-2H3
BGKMPJPMRSAZGC-UHFFFAOYSA-N
COC1=C(C=CC=C1)N1C(=O)C2=C(N=C1SC)C1=C(C=C(N=C1S2)C1=CC=CC=C1)C1=CC=CC=C1
C29H21N3O2S2
null
null
5-(2-methoxyphenyl)-4-(methylsulfanyl)-11,13-diphenyl-8-thia-3,5,10-triazatricyclo[7.4.0.0²,⁷]trideca-1(13),2(7),3,9,11-pentaen-6-one
null
null
null
InChI=1S/C25H24BrFN8O3/c1-33(21(37)12-29-7-9-36)14-3-5-20(18(27)11-14)34-8-6-16-22(25(34)38)35(32-23(16)26)15-2-4-19-17(10-15)24(28)31-13-30-19/h2-5,10-11,13,29,36H,6-9,12H2,1H3,(H2,28,30,31)
BGKMPSQURBCCBG-UHFFFAOYSA-N
CN(C(=O)CNCCO)C1=CC(F)=C(C=C1)N1CCC2=C(N(N=C2Br)C2=CC3=C(C=C2)N=CN=C3N)C1=O
C25H24BrFN8O3
null
null
N-{4-[1-(4-aminoquinazolin-6-yl)-3-bromo-7-oxo-1H,4H,5H,6H,7H-pyrazolo[3,4-c]pyridin-6-yl]-3-fluorophenyl}-2-[(2-hydroxyethyl)amino]-N-methylacetamide
null
null
null
InChI=1S/C12H10ClNO2S/c1-8(15)6-12-14(11(16)7-17-12)10-4-2-9(13)3-5-10/h2-6H,7H2,1H3/b12-6-
BGKMTQFVNJYUNN-SDQBBNPISA-N
CC(=O)\C=C1/SCC(=O)N1C1=CC=C(Cl)C=C1
C12H10ClNO2S
CC(=O)C=C1SCC(=O)N1C1=CC=C(Cl)C=C1
null
(2Z)-3-(4-chlorophenyl)-2-(2-oxopropylidene)-1,3-thiazolidin-4-one
null
null
null
InChI=1S/C20H22O2/c21-19(13-5-1-2-6-13)14-11-15-9-10-22-20(15)17-8-4-3-7-16(17)18(20)12-14/h3-4,7-8,12-13,15,18H,1-2,5-6,9-11H2/t15-,18-,20-/m0/s1
BGKPLHGSKVBUCQ-OOIQDEBJSA-N
[H][C@@]12C=C(C[C@]3([H])CCO[C@@]13C1=CC=CC=C21)C(=O)C1CCCC1
C20H22O2
null
null
(1R,5R,9S)-7-cyclopentanecarbonyl-2-oxatetracyclo[7.6.0.0¹,⁵.0¹⁰,¹⁵]pentadeca-7,10,12,14-tetraene
null
null
null
InChI=1S/C16H23NO3/c1-11-8-14(19)10-13(18)16(20)5-3-7-17-6-2-4-12(14)15(16,17)9-11/h4,11,19-20H,2-3,5-10H2,1H3/t11-,14-,15-,16+/m1/s1
BGKRPVOZROQPBE-MPESAESLSA-N
C[C@@H]1C[C@@]2(O)CC(=O)[C@@]3(O)CCCN4CCC=C2[C@]34C1
C16H23NO3
CC1CC2(O)CC(=O)C3(O)CCCN4CCC=C2C34C1
null
(1R,10R,13R,15S)-10,13-dihydroxy-15-methyl-6-azatetracyclo[8.6.0.0¹,⁶.0²,¹³]hexadec-2-en-11-one
null
null
null
InChI=1S/C14H15NO3/c1-11(16)18-13-9-7-12(8-10-13)5-3-2-4-6-14(15)17/h2-5,7-10H,6H2,1H3,(H2,15,17)/b4-2+,5-3+
BGKSGMWOOKMQMT-ZUVMSYQZSA-N
CC(=O)OC1=CC=C(\C=C\C=C\CC(N)=O)C=C1
C14H15NO3
null
null
4-[(1E,3E)-5-carbamoylpenta-1,3-dien-1-yl]phenyl acetate
null
null
null
InChI=1S/C20H16F5N3/c1-12-9-14(19(21,22)20(23,24)25)6-7-16(12)28-18-13(2)10-26-11-15(18)17-5-3-4-8-27-17/h3-11H,1-2H3,(H,26,28)
BGKTZIKWDYEMQM-UHFFFAOYSA-N
CC1=C(NC2=C(C)C=C(C=C2)C(F)(F)C(F)(F)F)C(=CN=C1)C1=CC=CC=N1
C20H16F5N3
null
null
5'-methyl-N-[2-methyl-4-(1,1,2,2,2-pentafluoroethyl)phenyl]-[2,3'-bipyridin]-4'-amine
null
null
null
InChI=1S/C26H27BrN4O3S/c1-4-6-18-14-20(25(34-18)35-3)17-11-12-24(22(27)13-17)33-15-21-19(16-9-10-16)7-5-8-23(21)31-26(32)30(2)28-29-31/h5,7-8,11-14,16H,4,6,9-10,15H2,1-3H3
BGKWOPFOYALZCK-UHFFFAOYSA-N
CCCC1=CC(=C(O1)SC)C1=CC(Br)=C(OCC2=C(C=CC=C2C2CC2)N2N=NN(C)C2=O)C=C1
C26H27BrN4O3S
null
null
1-[2-({2-bromo-4-[2-(methylsulfanyl)-5-propylfuran-3-yl]phenoxy}methyl)-3-cyclopropylphenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C24H21Cl2F2N7O4S/c1-12-8-15(21(27)28)30-35(12)11-19(36)33-6-7-34(17(10-33)23(37)38-2)24-29-22(32-40-24)16-9-18(39-31-16)20-13(25)4-3-5-14(20)26/h3-5,8-9,17,21H,6-7,10-11H2,1-2H3
BGKWPXPQSCPRPA-UHFFFAOYSA-N
COC(=O)C1CN(CCN1C1=NC(=NS1)C1=NOC(=C1)C1=C(Cl)C=CC=C1Cl)C(=O)CN1N=C(C=C1C)C(F)F
C24H21Cl2F2N7O4S
null
null
methyl 1-{3-[5-(2,6-dichlorophenyl)-1,2-oxazol-3-yl]-1,2,4-thiadiazol-5-yl}-4-{2-[3-(difluoromethyl)-5-methyl-1H-pyrazol-1-yl]acetyl}piperazine-2-carboxylate
null
null
null
InChI=1S/C16H20F3N4OP/c1-10(2)21-14-13(16(17,18)19)9-20-15(23-14)22-11-5-7-12(8-6-11)25(3,4)24/h5-10H,1-4H3,(H2,20,21,22,23)
BGKXPQUMDWOMGI-UHFFFAOYSA-N
CC(C)NC1=NC(=NC=C1C(F)(F)F)NC2=CC=C(C=C2)P(=O)(C)C
C16H20F3N4OP
CC(C)NC1=NC(=NC=C1C(F)(F)F)NC2=CC=C(C=C2)P(=O)(C)C
2-N-(4-dimethylphosphorylphenyl)-4-N-propan-2-yl-5-(trifluoromethyl)pyrimidine-2,4-diamine
N2-[4-(dimethylphosphoryl)phenyl]-N4-(propan-2-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine
null
{"us":7}
null
InChI=1S/C25H26FN5O4/c1-34-16-2-3-20-18(12-16)17(19(26)13-27-20)8-11-31-9-6-15(7-10-31)28-25(33)21-4-5-22-24(29-21)30-23(32)14-35-22/h2-5,12-13,15H,6-11,14H2,1H3,(H,28,33)(H,29,30,32)
BGKYBFJNDINXRB-UHFFFAOYSA-N
COC1=CC2=C(C(=CN=C2C=C1)F)CCN3CCC(CC3)NC(=O)C4=NC5=C(C=C4)OCC(=O)N5
C25H26FN5O4
COC1=CC2=C(C(=CN=C2C=C1)F)CCN3CCC(CC3)NC(=O)C4=NC5=C(C=C4)OCC(=O)N5
N-[1-[2-(3-fluoro-6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]-3-oxo-4H-pyrido[3,2-b][1,4]oxazine-6-carboxamide
N-{1-[2-(3-fluoro-6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl}-3-oxo-2H,3H,4H-pyrido[3,2-b][1,4]oxazine-6-carboxamide
{"alternativeParents":["CHEMONTID:0001322","CHEMONTID:0004817","CHEMONTID:0000138","CHEMONTID:0000128","CHEMONTID:0003899","CHEMONTID:0000195","CHEMONTID:0003886","CHEMONTID:0001031","CHEMONTID:0004144","CHEMONTID:0002239","CHEMONTID:0001663","CHEMONTID:0000160","CHEMONTID:0000347","CHEMONTID:0004140","CHEMONTID:000413...
null
null
InChI=1S/C39H49ClN4O5/c1-2-39(22-45)30(46)15-33(49-39)43-8-5-29-34(43)41-36(40)42-35(29)44(31(47)3-6-37-16-23-9-24(17-37)11-25(10-23)18-37)32(48)4-7-38-19-26-12-27(20-38)14-28(13-26)21-38/h1,5,8,23-28,30,33,45-46H,3-4,6-7,9-22H2/t23?,24?,25?,26?,27?,28?,30-,33+,37?,38?,39+/m0/s1
BGLBXBOLHWRDLF-VDSUJGRESA-N
C#C[C@]1([C@H](C[C@@H](O1)N2C=CC3=C2N=C(N=C3N(C(=O)CCC45CC6CC(C4)CC(C6)C5)C(=O)CCC78CC9CC(C7)CC(C9)C8)Cl)O)CO
C39H49ClN4O5
C#CC1(C(CC(O1)N2C=CC3=C2N=C(N=C3N(C(=O)CCC45CC6CC(C4)CC(C6)C5)C(=O)CCC78CC9CC(C7)CC(C9)C8)Cl)O)CO
3-(1-adamantyl)-N-[3-(1-adamantyl)propanoyl]-N-[2-chloro-7-[(2R,4S,5R)-5-ethynyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-4-yl]propanamide
3-(adamantan-1-yl)-N-[3-(adamantan-1-yl)propanoyl]-N-{2-chloro-7-[(2R,4S,5R)-5-ethynyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl}propanamide
null
null
null
InChI=1S/C25H37N5O6/c1-14(2)9-19-23(34)27-15(3)21(32)26-11-25(12-36-13-25)30-16(4)22(33)28-20(24(35)29-19)10-17-5-7-18(31)8-6-17/h5-8,14-16,19-20,30-31H,9-13H2,1-4H3,(H,26,32)(H,27,34)(H,28,33)(H,29,35)/t15-,16-,19-,20-/m0/s1
BGLILVWJTUCOEM-FVCZOJIISA-N
C[C@H]1C(=O)NCC2(COC2)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N1)CC(C)C)CC3=CC=C(C=C3)O)C
C25H37N5O6
CC1C(=O)NCC2(COC2)NC(C(=O)NC(C(=O)NC(C(=O)N1)CC(C)C)CC3=CC=C(C=C3)O)C
(6S,9S,12S,15S)-9-[(4-hydroxyphenyl)methyl]-6,15-dimethyl-12-(2-methylpropyl)-2-oxa-5,8,11,14,17-pentazaspiro[3.14]octadecane-7,10,13,16-tetrone
(6S,9S,12S,15S)-9-[(4-hydroxyphenyl)methyl]-6,15-dimethyl-12-(2-methylpropyl)-2-oxa-5,8,11,14,17-pentaazaspiro[3.14]octadecane-7,10,13,16-tetrone
null
null
null
InChI=1S/C31H40N4O3/c1-31(2,3)22-14-16-24(17-15-22)35(30(38)26-13-7-12-25(26)27(36)19-32)28(21-9-8-18-33-20-21)29(37)34-23-10-5-4-6-11-23/h8-9,14-18,20,23,25-28,36H,4-7,10-13H2,1-3H3,(H,34,37)/t25?,26-,27?,28?/m0/s1
BGLLBXLAAUDPAX-NWSXLFDYSA-N
CC(C)(C)C1=CC=C(C=C1)N(C(C2=CN=CC=C2)C(=O)NC3CCCCC3)C(=O)[C@H]4CCCC4C(C#N)O
C31H40N4O3
CC(C)(C)C1=CC=C(C=C1)N(C(C2=CN=CC=C2)C(=O)NC3CCCCC3)C(=O)C4CCCC4C(C#N)O
(1S)-N-(4-tert-butylphenyl)-2-[cyano(hydroxy)methyl]-N-[2-(cyclohexylamino)-2-oxo-1-pyridin-3-ylethyl]cyclopentane-1-carboxamide
2-[N-(4-tert-butylphenyl)-1-[(1S)-2-[cyano(hydroxy)methyl]cyclopentyl]formamido]-N-cyclohexyl-2-(pyridin-3-yl)acetamide
null
null
null
InChI=1S/C20H20GeO2S/c1-24(22,23)17-21(18-11-5-2-6-12-18,19-13-7-3-8-14-19)20-15-9-4-10-16-20/h2-16H,17H2,1H3
BGLOEZOWVIKFMP-UHFFFAOYSA-N
C[S](=O)(=O)C[Ge](C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1
C20H20GeO2S
null
null
(methanesulfonylmethyl)triphenylgermane
null
null
null
InChI=1S/2C7H5IO2.Mn.2H2O/c2*8-6-3-1-5(2-4-6)7(9)10;;;/h2*1-4H,(H,9,10);;2*1H2
BGLQAVSXQZWSTI-UHFFFAOYSA-N
OC(=O)C1=CC=C(I)C=C1.OC(=O)C1=CC=C(I)C=C1.[Mn].O.O
C14H14I2MnO6
null
null
bis(4-iodobenzoic acid) dihydrate manganese
null
null
null
InChI=1S/C30H26O6/c1-5-33-21-11-13-23-17(3)27(29(31)35-25(23)15-21)19-7-9-20(10-8-19)28-18(4)24-14-12-22(34-6-2)16-26(24)36-30(28)32/h7-16H,5-6H2,1-4H3
BGLWCMDNMZJUQR-UHFFFAOYSA-N
CCOC1=CC=C2C(C)=C(C(=O)OC2=C1)C1=CC=C(C=C1)C1=C(C)C2=CC=C(OCC)C=C2OC1=O
C30H26O6
null
null
7-ethoxy-3-[4-(7-ethoxy-4-methyl-2-oxo-2H-chromen-3-yl)phenyl]-4-methyl-2H-chromen-2-one
null
null
null
InChI=1S/C21H24Cl2FNO/c1-20(2,3)14-11-16(22)19(17(23)12-14)21(6-4-7-21)15-5-9-25-13-18(15)26-10-8-24/h5,9,11-13H,4,6-8,10H2,1-3H3
BGLZDHUADUHYSG-UHFFFAOYSA-N
CC(C)(C)C1=CC(Cl)=C(C(Cl)=C1)C1(CCC1)C1=CC=NC=C1OCCF
C21H24Cl2FNO
null
null
4-[1-(4-tert-butyl-2,6-dichlorophenyl)cyclobutyl]-3-(2-fluoroethoxy)pyridine
null
null
null
InChI=1S/C27H25ClFN3O2/c28-21-11-5-7-13-23(21)30-26(34)32-18-27(24(32)19-8-2-1-3-9-19)14-16-31(17-15-27)25(33)20-10-4-6-12-22(20)29/h1-13,24H,14-18H2,(H,30,34)
BGMDGPFLUUVWKM-UHFFFAOYSA-N
FC1=C(C=CC=C1)C(=O)N1CCC2(CN(C2C2=CC=CC=C2)C(=O)NC2=C(Cl)C=CC=C2)CC1
C27H25ClFN3O2
null
null
N-(2-chlorophenyl)-7-(2-fluorobenzoyl)-1-phenyl-2,7-diazaspiro[3.5]nonane-2-carboxamide
null
null
null
InChI=1S/C18H18F5NO2S/c1-17(2,3)26-14-9-24-8-13(25-4)15(14)16(20)11-6-5-10(7-12(11)19)27-18(21,22)23/h5-9,16H,1-4H3
BGMDZHQFVCXYQX-UHFFFAOYSA-N
COC1=C(C(F)C2=C(F)C=C(SC(F)(F)F)C=C2)C(OC(C)(C)C)=CN=C1
C18H18F5NO2S
null
null
3-(tert-butoxy)-4-[fluoro({2-fluoro-4-[(trifluoromethyl)sulfanyl]phenyl})methyl]-5-methoxypyridine
null
null
null
InChI=1S/C59H38N6/c1-5-16-40(17-6-1)50-37-51(41-18-7-2-8-19-41)62-58(61-50)46-31-34-48(35-32-46)65-54-36-33-44-28-25-39-15-13-14-24-49(39)55(44)56(54)64-59(65)47-29-26-43(27-30-47)53-38-52(42-20-9-3-10-21-42)60-57(63-53)45-22-11-4-12-23-45/h1-38H
BGMHLMMJKUVBHY-UHFFFAOYSA-N
C1=CC=C(C=C1)C1=CC(=NC(=N1)C1=CC=C(C=C1)N1C2=CC=C3C=CC4=CC=CC=C4C3=C2N=C1C1=CC=C(C=C1)C1=NC(=NC(=C1)C1=CC=CC=C1)C1=CC=CC=C1)C1=CC=CC=C1
C59H38N6
null
null
2-(4-{2-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-3H-phenanthro[3,4-d]imidazol-3-yl}phenyl)-4,6-diphenylpyrimidine
null
null
null
InChI=1S/C32H29F6N3O5S/c1-2-46-28-5-3-4-22(20-28)6-7-23-18-25(21-26(19-23)32(36,37)38)30(43)41-15-13-40(14-16-41)27-10-8-24(9-11-27)29(42)39-47(44,45)17-12-31(33,34)35/h3-5,8-11,18-21H,2,12-17H2,1H3,(H,39,42)
BGMNOGHFKXMEIW-UHFFFAOYSA-N
CCOC1=CC=CC(=C1)C#CC2=CC(=CC(=C2)C(F)(F)F)C(=O)N3CCN(CC3)C4=CC=C(C=C4)C(=O)NS(=O)(=O)CCC(F)(F)F
C32H29F6N3O5S
CCOC1=CC=CC(=C1)C#CC2=CC(=CC(=C2)C(F)(F)F)C(=O)N3CCN(CC3)C4=CC=C(C=C4)C(=O)NS(=O)(=O)CCC(F)(F)F
4-[4-[3-[2-(3-ethoxyphenyl)ethynyl]-5-(trifluoromethyl)benzoyl]piperazin-1-yl]-N-(3,3,3-trifluoropropylsulfonyl)benzamide
4-(4-{3-[2-(3-ethoxyphenyl)ethynyl]-5-(trifluoromethyl)benzoyl}piperazin-1-yl)-N-(3,3,3-trifluoropropanesulfonyl)benzamide
null
null
null
InChI=1S/C25H23N7O4S/c1-16(22(33)31-35)32(14-17-3-2-6-28-12-17)23(34)25(4-5-25)21-13-29-24(37-21)30-15-36-20-8-18(10-26)7-19(9-20)11-27/h2-3,6-9,12-13,16,35H,4-5,14-15H2,1H3,(H,29,30)(H,31,33)/t16-/m1/s1
BGMTVRBPMWZHIR-MRXNPFEDSA-N
C[C@@H](N(CC1=CN=CC=C1)C(=O)C1(CC1)C1=CN=C(NCOC2=CC(=CC(=C2)C#N)C#N)S1)C(=O)NO
C25H23N7O4S
CC(N(CC1=CN=CC=C1)C(=O)C1(CC1)C1=CN=C(NCOC2=CC(=CC(=C2)C#N)C#N)S1)C(=O)NO
null
(2R)-2-{1-[1-(2-{[(3,5-dicyanophenoxy)methyl]amino}-1,3-thiazol-5-yl)cyclopropyl]-N-[(pyridin-3-yl)methyl]formamido}-N-hydroxypropanamide
null
null
null
InChI=1S/C27H22ClN7O2/c1-3-23(36)30-20-10-7-11-21(14-20)35-25-19(13-18(26(35)37)12-17-8-5-4-6-9-17)15-29-27(32-25)31-22-16-34(2)33-24(22)28/h3-11,13-16H,1,12H2,2H3,(H,30,36)(H,29,31,32)
BGMUKRSFSGYOMW-UHFFFAOYSA-N
CN1C=C(C(=N1)Cl)NC2=NC=C3C=C(C(=O)N(C3=N2)C4=CC=CC(=C4)NC(=O)C=C)CC5=CC=CC=C5
C27H22ClN7O2
CN1C=C(C(=N1)Cl)NC2=NC=C3C=C(C(=O)N(C3=N2)C4=CC=CC(=C4)NC(=O)C=C)CC5=CC=CC=C5
N-[3-[6-benzyl-2-[(3-chloro-1-methylpyrazol-4-yl)amino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]phenyl]prop-2-enamide
N-(3-{6-benzyl-2-[(3-chloro-1-methyl-1H-pyrazol-4-yl)amino]-7-oxo-7H,8H-pyrido[2,3-d]pyrimidin-8-yl}phenyl)prop-2-enamide
null
null
null
InChI=1S/C13H18N2O3/c1-13(2)8-14(3)7-9-5-11(15(16)17)12(18-4)6-10(9)13/h5-6H,7-8H2,1-4H3
BGMVCNZYGALOTB-UHFFFAOYSA-N
CC1(CN(CC2=CC(=C(C=C21)OC)[N+](=O)[O-])C)C
C13H18N2O3
CC1(CN(CC2=CC(=C(C=C21)OC)[N+](=O)[O-])C)C
6-methoxy-2,4,4-trimethyl-7-nitro-1,3-dihydroisoquinoline
6-methoxy-2,4,4-trimethyl-7-nitro-1,2,3,4-tetrahydroisoquinoline
null
null
null
InChI=1S/C43H25N3OS/c1-2-10-28(11-3-1)45-35-15-7-4-12-29(35)32-24-26(18-21-37(32)45)27-19-22-38-33(25-27)30-13-5-8-16-36(30)46(38)43-44-34-20-23-40-41(42(34)48-43)31-14-6-9-17-39(31)47-40/h1-25H
BGMVWWKWKYSVED-UHFFFAOYSA-N
C1=CC=C(C=C1)N2C3=C(C=C(C=C3)C4=CC5=C(C=C4)N(C6=CC=CC=C65)C7=NC8=C(S7)C9=C(C=C8)OC1=CC=CC=C19)C1=CC=CC=C12
C43H25N3OS
C1=CC=C(C=C1)N2C3=C(C=C(C=C3)C4=CC5=C(C=C4)N(C6=CC=CC=C65)C7=NC8=C(S7)C9=C(C=C8)OC1=CC=CC=C19)C1=CC=CC=C12
2-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]-[1]benzofuro[2,3-g][1,3]benzothiazole
9-{10-oxa-3-thia-5-azatetracyclo[7.7.0.0²,⁶.0¹¹,¹⁶]hexadeca-1(9),2(6),4,7,11,13,15-heptaen-4-yl}-9'-phenyl-9H,9'H-3,3'-bicarbazole
null
null
null
InChI=1S/C17H12O2S/c18-11-12-5-8-14(9-6-12)20-17-15-4-2-1-3-13(15)7-10-16(17)19/h1-11,19H
BGNDAARJFDIJJF-UHFFFAOYSA-N
OC1=C(SC2=CC=C(C=O)C=C2)C2=C(C=CC=C2)C=C1
C17H12O2S
null
null
4-[(2-hydroxynaphthalen-1-yl)sulfanyl]benzaldehyde
null
null
null
InChI=1S/C16H21NO4/c1-11(16(20)21-3)9-15(19)14(17-12(2)18)10-13-7-5-4-6-8-13/h4-8,11,14H,9-10H2,1-3H3,(H,17,18)
BGNDWUZVCPIIFV-UHFFFAOYSA-N
COC(=O)C(C)CC(=O)C(CC1=CC=CC=C1)NC(C)=O
C16H21NO4
CC(CC(=O)C(CC1=CC=CC=C1)NC(=O)C)C(=O)OC
methyl 5-acetamido-2-methyl-4-oxo-6-phenylhexanoate
methyl 5-acetamido-2-methyl-4-oxo-6-phenylhexanoate
{"alternativeParents":["CHEMONTID:0001115","CHEMONTID:0000324","CHEMONTID:0003416","CHEMONTID:0003922","CHEMONTID:0001663","CHEMONTID:0000118","CHEMONTID:0001137","CHEMONTID:0000278","CHEMONTID:0003940","CHEMONTID:0004150"],"directParent":"CHEMONTID:0000188","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecul...
null
null
InChI=1S/C29H30N2O8/c1-29(2,3)39-27(36)22(17-23(32)18-11-5-4-6-12-18)31-21(26(35)38-28(31)37)15-9-10-16-30-24(33)19-13-7-8-14-20(19)25(30)34/h4-8,11-14,21-22H,9-10,15-17H2,1-3H3/t21-,22-/m0/s1
BGNFNDJKHOSDDR-VXKWHMMOSA-N
CC(C)(C)OC(=O)[C@H](CC(=O)C1=CC=CC=C1)N1[C@@H](CCCCN2C(=O)C3=CC=CC=C3C2=O)C(=O)OC1=O
C29H30N2O8
CC(C)(C)OC(=O)C(CC(=O)C1=CC=CC=C1)N1C(CCCCN2C(=O)C3=CC=CC=C3C2=O)C(=O)OC1=O
null
tert-butyl (2S)-2-[(4S)-4-[4-(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)butyl]-2,5-dioxo-1,3-oxazolidin-3-yl]-4-oxo-4-phenylbutanoate
null
null
null
InChI=1S/C12H14O4/c1-9(13)8-16-11-5-3-10(4-6-11)7-12(14)15-2/h3-6H,7-8H2,1-2H3
BGNFOBIJVRNTGB-UHFFFAOYSA-N
COC(=O)CC1=CC=C(OCC(C)=O)C=C1
C12H14O4
CC(=O)COC1=CC=C(C=C1)CC(=O)OC
methyl 2-[4-(2-oxopropoxy)phenyl]acetate
methyl 2-[4-(2-oxopropoxy)phenyl]acetate
{"alternativeparents":["CHEMONTID:0004742","CHEMONTID:0000128","CHEMONTID:0003416","CHEMONTID:0000118","CHEMONTID:0001137","CHEMONTID:0003940","CHEMONTID:0004150"],"class":"CHEMONTID:0002341","directparent":"CHEMONTID:0002341","intermediatenodes":[],"kingdom":"CHEMONTID:0000000","molecularframework":"Aromatic homomonoc...
{"cn":2,"ep":2,"fi":1,"jp":5,"us":3}
null
InChI=1S/C25H34N4O2/c1-31-23-6-4-22(5-7-23)27-24(30)28-25(11-2-3-12-25)13-17-29-16-10-21(19-29)18-20-8-14-26-15-9-20/h4-9,14-15,21H,2-3,10-13,16-19H2,1H3,(H2,27,28,30)
BGNFOVDASNBYRX-UHFFFAOYSA-N
COC1=CC=C(NC(=O)NC2(CCN3CCC(CC4=CC=NC=C4)C3)CCCC2)C=C1
C25H34N4O2
null
null
1-(4-methoxyphenyl)-3-[1-(2-{3-[(pyridin-4-yl)methyl]pyrrolidin-1-yl}ethyl)cyclopentyl]urea
null
null
null