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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/C16H16N2O2/c1-11-6-7-18-10-14(17-16(18)8-11)13-5-4-12(19-2)9-15(13)20-3/h4-10H,1-3H3
BARGWTFZGPQPGB-UHFFFAOYSA-N
CC1=CC2=NC(=CN2C=C1)C3=C(C=C(C=C3)OC)OC
C16H16N2O2
CC1=CC2=NC(=CN2C=C1)C3=C(C=C(C=C3)OC)OC
2-(2,4-dimethoxyphenyl)-7-methylimidazo[1,2-a]pyridine
2-(2,4-dimethoxyphenyl)-7-methylimidazo[1,2-a]pyridine
{"alternativeParents":["CHEMONTID:0004111","CHEMONTID:0000328","CHEMONTID:0004396","CHEMONTID:0004742","CHEMONTID:0000138","CHEMONTID:0004152","CHEMONTID:0000128","CHEMONTID:0002311","CHEMONTID:0004144","CHEMONTID:0004139","CHEMONTID:0004557","CHEMONTID:0000278","CHEMONTID:0004150"],"directParent":"CHEMONTID:0002327","...
null
null
InChI=1S/C17H18BrN5O6S/c1-28-12-8-13(29-2)20-16(19-12)21-17(25)23-30(26,27)22-14-10(4-3-5-11(14)18)15(24)9-6-7-9/h3-5,8-9,22H,6-7H2,1-2H3,(H2,19,20,21,23,25)
BARKGARHJBWUID-UHFFFAOYSA-N
COC1=CC(OC)=NC(NC(=O)N[S](=O)(=O)NC2=C(C=CC=C2Br)C(=O)C2CC2)=N1
C17H18BrN5O6S
null
null
1-[(2-bromo-6-cyclopropanecarbonylphenyl)sulfamoyl]-3-(4,6-dimethoxypyrimidin-2-yl)urea
null
null
null
InChI=1S/C16H10FN5OS/c1-2-10-4-6-19-14(13-7-12(3-5-18)24-22-13)15(10)23-16-20-8-11(17)9-21-16/h2,4,6-9H,1,3H2
BARKQORATVDVST-UHFFFAOYSA-N
FC1=CN=C(OC2=C(N=CC=C2C=C)C2=NSC(CC#N)=C2)N=C1
C16H10FN5OS
null
null
2-(3-{4-ethenyl-3-[(5-fluoropyrimidin-2-yl)oxy]pyridin-2-yl}-1,2-thiazol-5-yl)acetonitrile
null
null
null
InChI=1S/C20H17BrF6N4O3S/c1-4-35(33,34)17-15(29-18-28-14(21)13(9-30(17)18)20(25,26)27)31(10(2)3)16(32)11-6-5-7-12(8-11)19(22,23)24/h5-10H,4H2,1-3H3
BARZAODYAZFLBR-UHFFFAOYSA-N
CC[S](=O)(=O)C1=C(N=C2N=C(Br)C(=CN12)C(F)(F)F)N(C(C)C)C(=O)C1=CC(=CC=C1)C(F)(F)F
C20H17BrF6N4O3S
null
null
N-[7-bromo-3-(ethanesulfonyl)-6-(trifluoromethyl)imidazo[1,2-a]pyrimidin-2-yl]-N-(propan-2-yl)-3-(trifluoromethyl)benzamide
null
null
null
InChI=1S/C33H27N3O4/c1-3-31(37)25(21-36-28-14-7-8-19-35-28)29(23-10-5-4-6-11-23)32(24-17-15-22(20-34)16-18-24)33(31,38)30-26(39-2)12-9-13-27(30)40-32/h1,4-19,25,29,37-38H,21H2,2H3,(H,35,36)/t25-,29-,31-,32+,33+/m1/s1
BASBQNRLJBCYHH-IAXMXBTGSA-N
COC1=C2C(O[C@]3([C@@H]([C@@H](CNC4=CC=CC=N4)[C@](O)(C#C)[C@@]23O)C2=CC=CC=C2)C2=CC=C(C=C2)C#N)=CC=C1
C33H27N3O4
null
null
4-[(2S,3S,4S,5S,6R)-3-ethynyl-2,3-dihydroxy-12-methoxy-5-phenyl-4-{[(pyridin-2-yl)amino]methyl}-7-oxatricyclo[6.4.0.0²,⁶]dodeca-1(12),8,10-trien-6-yl]benzonitrile
null
null
null
InChI=1S/C30H30N2O5S/c1-21-20-22(2)32-29(31-21)37-27(28(33)34)30(23-10-6-4-7-11-23,24-12-8-5-9-13-24)36-19-18-35-25-14-16-26(38-3)17-15-25/h4-17,20,27H,18-19H2,1-3H3,(H,33,34)
BASCKUKUTYUTDS-UHFFFAOYSA-N
CSC1=CC=C(OCCOC(C(OC2=NC(C)=CC(C)=N2)C(O)=O)(C2=CC=CC=C2)C2=CC=CC=C2)C=C1
C30H30N2O5S
null
null
2-[(4,6-dimethylpyrimidin-2-yl)oxy]-3-{2-[4-(methylsulfanyl)phenoxy]ethoxy}-3,3-diphenylpropanoic acid
null
null
null
InChI=1S/Pt/i1+6
BASFCYQUMIYNBI-LZFNBGRKSA-N
[201Pt]
Pt
[Pt]
platinum-201
(²⁰¹Pt)platinum
null
null
null
InChI=1S/C22H21ClF2N2O4/c1-2-3-7-21(28)31-9-8-17(22-19(24)11-15(23)12-20(22)25)18(13-26)14-5-4-6-16(10-14)27(29)30/h4-6,10-12,17-18H,2-3,7-9H2,1H3/t17-,18-/m0/s1
BASFFQJFYJYYGV-ROUUACIJSA-N
CCCCC(=O)OCC[C@@H]([C@@H](C#N)C1=CC(=CC=C1)[N](=O)=O)C1=C(F)C=C(Cl)C=C1F
C22H21ClF2N2O4
CCCCC(=O)OCCC(C(C#N)C1=CC(=CC=C1)N(=O)=O)C1=C(F)C=C(Cl)C=C1F
null
(3S,4R)-3-(4-chloro-2,6-difluorophenyl)-4-cyano-4-(3-nitrophenyl)butyl pentanoate
null
null
null
InChI=1S/C90H78O14/c1-61(91)101-83-51-74-77(96-56-66-33-17-6-18-34-66)52-81(100-60-70-41-25-10-26-42-70)85(89(74)104-87(83)71-43-45-75(94-54-64-29-13-4-14-30-64)78(47-71)97-57-67-35-19-7-20-36-67)86-84-80(99-59-69-39-23-9-24-40-69)49-73(93-53-63-27-11-3-12-28-63)50-82(84)103-88(90(86)102-62(2)92)72-44-46-76(95-55-65-31...
BASGAUQVVIHBDI-KLJQSWDCSA-N
CC(=O)O[C@@H]1CC2=C(C(=C(C=C2OCC3=CC=CC=C3)OCC4=CC=CC=C4)[C@@H]5[C@H]([C@H](OC6=C5C(=CC(=C6)OCC7=CC=CC=C7)OCC8=CC=CC=C8)C9=CC(=C(C=C9)OCC2=CC=CC=C2)OCC2=CC=CC=C2)OC(=O)C)O[C@@H]1C1=CC(=C(C=C1)OCC1=CC=CC=C1)OCC1=CC=CC=C1
C90H78O14
CC(=O)OC1CC2=C(C(=C(C=C2OCC3=CC=CC=C3)OCC4=CC=CC=C4)C5C(C(OC6=C5C(=CC(=C6)OCC7=CC=CC=C7)OCC8=CC=CC=C8)C9=CC(=C(C=C9)OCC2=CC=CC=C2)OCC2=CC=CC=C2)OC(=O)C)OC1C1=CC(=C(C=C1)OCC1=CC=CC=C1)OCC1=CC=CC=C1
[(2R,3R)-8-[(2R,3R,4R)-3-acetyloxy-2-[3,4-bis(phenylmethoxy)phenyl]-5,7-bis(phenylmethoxy)-3,4-dihydro-2H-chromen-4-yl]-2-[3,4-bis(phenylmethoxy)phenyl]-5,7-bis(phenylmethoxy)-3,4-dihydro-2H-chromen-3-yl] acetate
(2R,3R)-8-[(2R,3R,4R)-3-(acetyloxy)-5,7-bis(benzyloxy)-2-[3,4-bis(benzyloxy)phenyl]-3,4-dihydro-2H-1-benzopyran-4-yl]-5,7-bis(benzyloxy)-2-[3,4-bis(benzyloxy)phenyl]-3,4-dihydro-2H-1-benzopyran-3-yl acetate
null
null
null
InChI=1S/C18H18FN3O3/c19-13-4-5-14-16(11-13)25-21-17(14)12-6-9-22(10-7-12)18(24)15(23)3-1-2-8-20/h4-5,11-12H,1-3,6-7,9-10H2
BASGQFSCODMXHT-UHFFFAOYSA-N
FC1=CC=C2C(ON=C2C2CCN(CC2)C(=O)C(=O)CCCC#N)=C1
C18H18FN3O3
null
null
6-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-5,6-dioxohexanenitrile
null
null
null
InChI=1S/C25H29FN4O4/c26-18-9-7-16(8-10-18)14-17-4-3-13-30(15-17)24(33)19-11-12-27-23(32)22(19)29-25(34)28-20-5-1-2-6-21(20)31/h1-2,5-10,17,19,22,31H,3-4,11-15H2,(H,27,32)(H2,28,29,34)
BASITOVHRSOMTO-UHFFFAOYSA-N
OC1=C(NC(=O)NC2C(CCNC2=O)C(=O)N2CCCC(CC3=CC=C(F)C=C3)C2)C=CC=C1
C25H29FN4O4
null
null
1-(4-{3-[(4-fluorophenyl)methyl]piperidine-1-carbonyl}-2-oxopiperidin-3-yl)-3-(2-hydroxyphenyl)urea
null
null
null
InChI=1S/C49H97N2O5/c1-4-7-10-13-16-17-18-24-32-46-55-48(53)36-29-25-31-42-51(44-45-52,43-40-50-38-33-39-50)41-30-23-19-22-28-37-49(54)56-47(34-26-20-14-11-8-5-2)35-27-21-15-12-9-6-3/h47,52H,4-46H2,1-3H3/q+1
BASJNBWQKCBWIF-UHFFFAOYSA-N
CCCCCCCCCCCOC(=O)CCCCC[N+](CCO)(CCCCCCCC(=O)OC(CCCCCCCC)CCCCCCCC)CCN1CCC1
C49H97N2O5
CCCCCCCCCCCOC(=O)CCCCC[N+](CCO)(CCCCCCCC(=O)OC(CCCCCCCC)CCCCCCCC)CCN1CCC1
null
[2-(azetidin-1-yl)ethyl][8-(heptadecan-9-yloxy)-8-oxooctyl](2-hydroxyethyl)[6-oxo-6-(undecyloxy)hexyl]azanium
null
null
null
InChI=1S/C16H23NOS/c1-2-14-12-15(19-13-14)16(6-10-18-11-7-16)17-8-4-3-5-9-17/h2,12-13H,1,3-11H2
BASKCESPSBLZCQ-UHFFFAOYSA-N
C=CC1=CSC(=C1)C1(CCOCC1)N1CCCCC1
C16H23NOS
C=CC1=CSC(=C1)C2(CCOCC2)N3CCCCC3
1-[4-(4-ethenylthiophen-2-yl)oxan-4-yl]piperidine
1-[4-(4-ethenylthiophen-2-yl)oxan-4-yl]piperidine
{"alternativeparents":["CHEMONTID:0000195","CHEMONTID:0002012","CHEMONTID:0000097","CHEMONTID:0004144","CHEMONTID:0002239","CHEMONTID:0004140","CHEMONTID:0001167","CHEMONTID:0004139","CHEMONTID:0004150"],"class":"CHEMONTID:0000278","directparent":"CHEMONTID:0003899","intermediatenodes":[],"kingdom":"CHEMONTID:0000000",...
null
null
InChI=1S/C16H11ClF8N2O/c1-8-6-26-7-10(14(18,19)15(20,21)22)13(8)27(2)9-3-4-12(11(17)5-9)28-16(23,24)25/h3-7H,1-2H3
BASKWJHHQUYVNY-UHFFFAOYSA-N
CN(C1=CC(Cl)=C(OC(F)(F)F)C=C1)C1=C(C)C=NC=C1C(F)(F)C(F)(F)F
C16H11ClF8N2O
null
null
N-[3-chloro-4-(trifluoromethoxy)phenyl]-N,3-dimethyl-5-(1,1,2,2,2-pentafluoroethyl)pyridin-4-amine
null
null
null
InChI=1S/C25H23FN4O2S/c26-19-3-5-20(6-4-19)30-23(18-2-1-11-28-16-18)25(24(30)32)9-14-29(15-10-25)22(31)17-33-21-7-12-27-13-8-21/h1-8,11-13,16,23H,9-10,14-15,17H2
BASMYNUCWZZQIQ-UHFFFAOYSA-N
FC1=CC=C(C=C1)N1C(C2=CN=CC=C2)C2(CCN(CC2)C(=O)CSC2=CC=NC=C2)C1=O
C25H23FN4O2S
null
null
2-(4-fluorophenyl)-3-(pyridin-3-yl)-7-[2-(pyridin-4-ylsulfanyl)acetyl]-2,7-diazaspiro[3.5]nonan-1-one
null
null
null
InChI=1S/C15H21NO2/c1-18-15(17)14(13-9-3-2-4-10-13)16-11-12-7-5-6-8-12/h2-4,9-10,12,14,16H,5-8,11H2,1H3/t14-/m0/s1
BASPHJTZRWTUIZ-AWEZNQCLSA-N
COC(=O)[C@@H](NCC1CCCC1)C1=CC=CC=C1
C15H21NO2
COC(=O)C(NCC1CCCC1)C1=CC=CC=C1
null
methyl (2S)-2-[(cyclopentylmethyl)amino]-2-phenylacetate
null
null
null
InChI=1S/C10H17N2O13P3S.4H3N/c1-5-3-12(10(15)11-9(5)14)8-2-6(13)7(23-8)4-22-28(21,29)25-27(19,20)24-26(16,17)18;;;;/h3,6-8,13H,2,4H2,1H3,(H,19,20)(H,21,29)(H,11,14,15)(H2,16,17,18);4*1H3/t6-,7+,8+,28-;;;;/m0..../s1
BASSGAZYQRIIDF-OOKFDWLDSA-N
N.N.N.N.CC1=CN([C@H]2C[C@H](O)[C@@H](CO[P@@](S)(=O)O[P](O)(=O)O[P](O)(O)=O)O2)C(=O)NC1=O
C10H29N6O13P3S
null
null
{[hydroxy({[(S)-{[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)oxolan-2-yl]methoxy}(sulfanyl)phosphoryl]oxy})phosphoryl]oxy}phosphonic acid tetraamine
null
null
null
InChI=1S/C26H26F3N3O3S/c27-19-5-7-21(18-14-32(25(35)23(18)19)20-6-8-22(33)30-24(20)34)36-15-17-3-1-16(2-4-17)13-31-11-9-26(28,29)10-12-31/h1-5,7,20H,6,8-15H2,(H,30,33,34)
BASYLWUZZOKZSE-UHFFFAOYSA-N
C1CC(=O)NC(=O)C1N2CC3=C(C=CC(=C3C2=O)F)SCC4=CC=C(C=C4)CN5CCC(CC5)(F)F
C26H26F3N3O3S
C1CC(=O)NC(=O)C1N2CC3=C(C=CC(=C3C2=O)F)SCC4=CC=C(C=C4)CN5CCC(CC5)(F)F
3-[7-[[4-[(4,4-difluoropiperidin-1-yl)methyl]phenyl]methylsulfanyl]-4-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
3-{4-[({4-[(4,4-difluoropiperidin-1-yl)methyl]phenyl}methyl)sulfanyl]-7-fluoro-1-oxo-2,3-dihydro-1H-isoindol-2-yl}piperidine-2,6-dione
null
null
null
InChI=1S/C46H39N3OS.Pt/c1-45(2,3)34-24-33(44-43-40-14-10-11-15-41(40)51-42(43)20-21-47-44)25-38(27-34)50-39-28-35(46(4,5)6)26-37(29-39)49-23-22-48(30-49)36-18-16-32(17-19-36)31-12-8-7-9-13-31;/h7-24,26-28H,1-6H3;/q-4;+4
BATARCJFGHAEOZ-UHFFFAOYSA-N
CC(C)(C)C1=CC2=[C-]3C(=C1)N1C=CN(C4=CC=C(C=C4)C4=CC=CC=C4)[C--]1=[Pt+4]31[C-]3=C(O2)C=C(C=C3C2=C3C(SC4=CC=CC=C34)=CC=[N]12)C(C)(C)C |c:6,8,12,17,19,24,26,33,37,39,48,53,t:4,15,22,42,46,50,55,(1.3,12.1,;2.36,13.21,;1.25,14.28,;3.43,14.33,;3.47,12.15,;3.1,10.89,;4.07,10.08,;5.42,10.24,;5.57,11.67,;4.72,12.58,;6.62,12.2,;...
C46H39N3OPtS
CC(C)(C)C1=CC2=[C-]3C(=C1)N1C=CN(C4=CC=C(C=C4)C4=CC=CC=C4)[C--]1=[Pt+4]31[C-]3=C(O2)C=C(C=C3C2=C3C(SC4=CC=CC=C34)=CC=[N]12)C(C)(C)C
null
3-{[1,1'-biphenyl]-4-yl}-9,15-di-tert-butyl-12-oxa-26-thia-3,6,30λ⁵-triaza-1-platinanonacyclo[15.13.1.1¹,⁷.0²,⁶.0¹³,³¹.0¹⁸,³⁰.0¹⁹,²⁷.0²⁰,²⁵.0¹¹,³²]dotriaconta-1,4,7,9,11(32),13(31),14,16,18,20,22,24,27,29-tetradecaene-1,1,1,1-tetrakis(ylium)-2,2,31,32-tetrauid-30-yl
null
null
null
InChI=1S/C23H20F3N5O2/c24-23(25,26)18-6-7-21(27-15-18)33-19-4-1-3-17(14-19)13-16-8-11-31(12-9-16)22(32)29-20-5-2-10-28-30-20/h1-7,10,13-15H,8-9,11-12H2,(H,29,30,32)
BATCTBJIJJEPHM-UHFFFAOYSA-N
FC(F)(F)C1=CC=C(OC2=CC=CC(C=C3CCN(CC3)C(=O)NC3=CC=CN=N3)=C2)N=C1
C23H20F3N5O2
O=C(Nc1cccnn1)N1CCC(=Cc2cccc(Oc3ccc(C(F)(F)F)cn3)c2)CC1
N-pyridazin-3-yl-4-[[3-[5-(trifluoromethyl)pyridin-2-yl]oxyphenyl]methylidene]piperidine-1-carboxamide
N-(pyridazin-3-yl)-4-[(3-{[5-(trifluoromethyl)pyridin-2-yl]oxy}phenyl)methylidene]piperidine-1-carboxamide
{"intermediateNodes":[],"alternativeParents":["CHEMONTID:0002312","CHEMONTID:0004742","CHEMONTID:0002341","CHEMONTID:0000089","CHEMONTID:0000074","CHEMONTID:0003886","CHEMONTID:0004144","CHEMONTID:0000517","CHEMONTID:0004139","CHEMONTID:0000278","CHEMONTID:0001517","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:000...
{"jp":2,"wo":3,"cn":2,"ep":2,"ca":2,"us":8}
REDAFAMDASTAT
InChI=1S/C27H31ClO3S/c1-4-18-8-9-19(21-11-10-20(28)13-16(21)2)14-23(18)26-24(29)15-22(27(26)30)17(3)25-7-5-6-12-32(25)31/h8-11,13-14,17,22,25,29H,4-7,12,15H2,1-3H3
BATCUUIXMCHUMS-UHFFFAOYSA-N
CCC1=CC=C(C=C1C1=C(O)CC(C(C)C2CCCC[S]2=O)C1=O)C1=C(C)C=C(Cl)C=C1
C27H31ClO3S
null
null
2-[1-(3-{4'-chloro-4-ethyl-2'-methyl-[1,1'-biphenyl]-3-yl}-4-hydroxy-2-oxocyclopent-3-en-1-yl)ethyl]-1λ⁴-thian-1-one
null
null
null
InChI=1S/C27H32N4O2/c32-26(28-21-7-3-1-4-8-21)19-13-11-18(12-14-19)25-30-23-16-15-20(17-24(23)31-25)27(33)29-22-9-5-2-6-10-22/h11-17,21-22H,1-10H2,(H,28,32)(H,29,33)(H,30,31)
BATKJIMCCMYOSJ-UHFFFAOYSA-N
O=C(NC1CCCCC1)C1=CC=C(C=C1)C1=NC2=CC=C(C=C2N1)C(=O)NC1CCCCC1
C27H32N4O2
C1CCC(CC1)NC(=O)C2=CC=C(C=C2)C3=NC4=C(N3)C=C(C=C4)C(=O)NC5CCCCC5
N-cyclohexyl-2-[4-(cyclohexylcarbamoyl)phenyl]-3H-benzimidazole-5-carboxamide
N-cyclohexyl-2-[4-(cyclohexylcarbamoyl)phenyl]-1H-1,3-benzodiazole-6-carboxamide
{"intermediateNodes":[],"alternativeParents":["CHEMONTID:0002327","CHEMONTID:0000178","CHEMONTID:0000321","CHEMONTID:0004144","CHEMONTID:0001663","CHEMONTID:0004139","CHEMONTID:0000323","CHEMONTID:0000278","CHEMONTID:0003940","CHEMONTID:0004150"],"substituents":["Phenylbenzimidazole","2-phenylimidazole","Benzamide","Be...
{"ep":1,"us":5}
null
InChI=1S/C18H7BrF6N2O2/c19-9-4-8(5-10(20)6-9)15-11(7-27(26-15)17(29)18(23,24)25)16(28)14-12(21)2-1-3-13(14)22/h1-7H
BATLBVCEPYYZFX-UHFFFAOYSA-N
FC1=CC(=CC(Br)=C1)C1=NN(C=C1C(=O)C1=C(F)C=CC=C1F)C(=O)C(F)(F)F
C18H7BrF6N2O2
null
null
1-[3-(3-bromo-5-fluorophenyl)-4-(2,6-difluorobenzoyl)-1H-pyrazol-1-yl]-2,2,2-trifluoroethan-1-one
null
null
null
InChI=1S/C55H36N4/c1-4-14-41(15-5-1)52-57-53(42-16-6-2-7-17-42)59-54(58-52)43-28-26-38(27-29-43)37-22-24-39(25-23-37)44-31-33-50-49(35-44)48-32-30-40-13-10-11-21-47(40)51(48)55(50,45-18-8-3-9-19-45)46-20-12-34-56-36-46/h1-36H
BATNFGBTLZMURP-UHFFFAOYSA-N
C1=CC=C(C=C1)C1=NC(=NC(=N1)C1=CC=CC=C1)C1=CC=C(C=C1)C1=CC=C(C=C1)C1=CC=C2C(=C1)C1=CC=C3C=CC=CC3=C1C2(C1=CC=CC=C1)C1=CN=CC=C1
C55H36N4
null
null
2,4-diphenyl-6-{4'-[11-phenyl-11-(pyridin-3-yl)-11H-benzo[a]fluoren-8-yl]-[1,1'-biphenyl]-4-yl}-1,3,5-triazine
null
null
null
InChI=1S/C24H42O3Si/c1-11-26-20(25)14-18-17(2)12-13-19-21(18)24(8,15-23(19,6)7)16-27-28(9,10)22(3,4)5/h12-13,17,19H,11,14-16H2,1-10H3/t17-,19-,24+/m0/s1
BATNOHKPZQGTGW-WVMBUTMQSA-N
[H][C@]12C=C[C@H](C)C(CC(=O)OCC)=C1[C@@](C)(CO[Si](C)(C)C(C)(C)C)CC2(C)C
C24H42O3Si
null
null
ethyl 2-[(3S,5S,7aR)-3-{[(tert-butyldimethylsilyl)oxy]methyl}-1,1,3,5-tetramethyl-2,3,5,7a-tetrahydro-1H-inden-4-yl]acetate
null
null
null
InChI=1S/C29H27F4N7OS/c1-4-21-16-39(27-25-24(38(3)28(41)37-27)12-9-20(13-34)36-25)17(2)15-40(21)26(18-5-7-19(30)8-6-18)23-11-10-22(14-35-23)42-29(31,32)33/h5-12,14,17,21,26H,4,15-16H2,1-3H3/t17-,21+,26+/m0/s1
BATPGYIRHJAZLW-JHACJNOPSA-N
CC[C@@H]1CN([C@@H](C)CN1[C@H](C1=CC=C(F)C=C1)C1=CC=C(SC(F)(F)F)C=N1)C1=NC(=O)N(C)C2=CC=C(N=C12)C#N
C29H27F4N7OS
CCC1CN(C(C)CN1C(C1=CC=C(F)C=C1)C1=CC=C(SC(F)(F)F)C=N1)C1=NC(=O)N(C)C2=CC=C(N=C12)C#N
null
4-[(2S,5R)-5-ethyl-4-[(R)-(4-fluorophenyl)({5-[(trifluoromethyl)sulfanyl]pyridin-2-yl})methyl]-2-methylpiperazin-1-yl]-1-methyl-2-oxo-1H,2H-pyrido[3,2-d]pyrimidine-6-carbonitrile
null
null
null
InChI=1S/C24H21F5N6O2S/c25-15-2-1-3-16(26)21(15)19-8-17(33-37-19)18-11-38-22(30-18)12-6-13-9-34(10-14(13)7-12)23(36)32-35-5-4-20(31-35)24(27,28)29/h1-5,11-14,19H,6-10H2,(H,32,36)
BATRFXFUGSMZGV-UHFFFAOYSA-N
FC1=CC=CC(F)=C1C1CC(=NO1)C1=CSC(=N1)C1CC2CN(CC2C1)C(=O)NN1C=CC(=N1)C(F)(F)F
C24H21F5N6O2S
null
null
5-{4-[5-(2,6-difluorophenyl)-4,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl}-N-[3-(trifluoromethyl)-1H-pyrazol-1-yl]-octahydrocyclopenta[c]pyrrole-2-carboxamide
null
null
null
InChI=1S/C28H26N2O4/c31-26-21-11-4-5-12-22(21)27(32)25-23(30-16-20-17-34-20)14-13-18(24(25)26)8-6-7-15-29-28(33)19-9-2-1-3-10-19/h1-5,9-14,20,30H,6-8,15-17H2,(H,29,33)
BATRGLCIPPYVGC-UHFFFAOYSA-N
O=C(NCCCCC1=C2C(=O)C3=CC=CC=C3C(=O)C2=C(NCC2CO2)C=C1)C1=CC=CC=C1
C28H26N2O4
null
null
N-[4-(4-{[(oxiran-2-yl)methyl]amino}-9,10-dioxo-9,10-dihydroanthracen-1-yl)butyl]benzamide
null
null
null
InChI=1S/C12H20N2O2/c1-2-16-12(15)11-7-3-5-9-14(11)10-6-4-8-13/h11H,2-7,9-10H2,1H3
BATSUYNQBVNGPC-UHFFFAOYSA-N
CCOC(=O)C1CCCCN1CCCC#N
C12H20N2O2
CCOC(=O)C1CCCCN1CCCC#N
ethyl 1-(3-cyanopropyl)piperidine-2-carboxylate
ethyl 1-(3-cyanopropyl)piperidine-2-carboxylate
null
null
null
InChI=1S/C22H27FN6O4.C4H6O6/c23-19-15(13-33-22(32)28-20(24)25)4-2-5-17(19)16-11-26-21(27-12-16)29-9-7-14(8-10-29)3-1-6-18(30)31;5-1(3(7)8)2(6)4(9)10/h2,4-5,11-12,14H,1,3,6-10,13H2,(H,30,31)(H4,24,25,28,32);1-2,5-6H,(H,7,8)(H,9,10)/t;1-,2-/m.1/s1
BATUEGHOCIUADH-LREBCSMRSA-N
O[C@H]([C@@H](O)C(O)=O)C(O)=O.NC(=N)NC(=O)OCC1=CC=CC(=C1F)C1=CN=C(N=C1)N1CCC(CCCC(O)=O)CC1
C26H33FN6O10
C1CN(CCC1CCCC(=O)O)C2=NC=C(C=N2)C3=C(C(=CC=C3)COC(=O)N=C(N)N)F.C(C(C(=O)O)O)(C(=O)O)O
4-[1-[5-[3-(diaminomethylidenecarbamoyloxymethyl)-2-fluorophenyl]pyrimidin-2-yl]piperidin-4-yl]butanoic acid;(2R,3R)-2,3-dihydroxybutanedioic acid
(2R,3R)-2,3-dihydroxybutanedioic acid; 4-{1-[5-(3-{[(carbamimidoylcarbamoyl)oxy]methyl}-2-fluorophenyl)pyrimidin-2-yl]piperidin-4-yl}butanoic acid
{"alternativeParents":["CHEMONTID:0001097","CHEMONTID:0003901","CHEMONTID:0001262","CHEMONTID:0000215","CHEMONTID:0001713","CHEMONTID:0000266","CHEMONTID:0001100","CHEMONTID:0000195","CHEMONTID:0001359","CHEMONTID:0001031","CHEMONTID:0000346","CHEMONTID:0000262","CHEMONTID:0001540","CHEMONTID:0004144","CHEMONTID:000166...
{"ep":3,"us":5}
null
InChI=1S/C46H29N3/c1-2-14-30(15-3-1)31-17-12-18-33(28-31)46-38-29-32-16-4-5-19-34(32)45(44(38)37-22-6-9-23-39(37)48-46)40-24-13-27-43(47-40)49-41-25-10-7-20-35(41)36-21-8-11-26-42(36)49/h1-29H
BATZUCBNVPXKEF-UHFFFAOYSA-N
C1=CC=C(C=C1)C1=CC=CC(=C1)C1=C2C=C3C=CC=CC3=C(C3=CC=CC(=N3)N3C4=CC=CC=C4C4=CC=CC=C34)C2=C2C=CC=CC2=N1
C46H29N3
null
null
6-{[1,1'-biphenyl]-3-yl}-12-[6-(9H-carbazol-9-yl)pyridin-2-yl]-5-azatetraphene
null
null
null
InChI=1S/C21H15F3N6O3S/c1-2-34(32,33)19-17(27-16-6-5-15(21(22,23)24)28-30(16)19)29-11-26-14-9-12(20(10-25)7-8-20)3-4-13(14)18(29)31/h3-6,9,11H,2,7-8H2,1H3
BAUAAGZNYJJDKK-UHFFFAOYSA-N
CC[S](=O)(=O)C1=C(N=C2C=CC(=NN12)C(F)(F)F)N1C=NC2=CC(=CC=C2C1=O)C1(CC1)C#N
C21H15F3N6O3S
null
null
1-{3-[3-(ethanesulfonyl)-6-(trifluoromethyl)imidazo[1,2-b]pyridazin-2-yl]-4-oxo-3,4-dihydroquinazolin-7-yl}cyclopropane-1-carbonitrile
null
null
null
InChI=1S/C30H24O12/c31-20-8-3-15(11-22(20)33)1-5-17-13-24(35)27(29(39)41-17)19(7-10-26(37)38)28-25(36)14-18(42-30(28)40)6-2-16-4-9-21(32)23(34)12-16/h1-6,8-9,11-14,19,31-36H,7,10H2,(H,37,38)/b5-1+,6-2+
BAUBFAJHDIHNIK-IJIVKGSJSA-N
OC(=O)CCC(C1=C(O)C=C(OC1=O)\C=C\C1=CC(O)=C(O)C=C1)C1=C(O)C=C(OC1=O)\C=C\C1=CC(O)=C(O)C=C1
C30H24O12
O=C(O)CCC(c1c(O)cc(/C=C/c2ccc(O)c(O)c2)oc1=O)c1c(O)cc(/C=C/c2ccc(O)c(O)c2)oc1=O
4,4-bis[6-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]-4-hydroxy-2-oxopyran-3-yl]butanoic acid
4,4-bis({6-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]-4-hydroxy-2-oxo-2H-pyran-3-yl})butanoic acid
{"alternativeParents":["CHEMONTID:0000037","CHEMONTID:0000481","CHEMONTID:0004647","CHEMONTID:0004646","CHEMONTID:0003889","CHEMONTID:0004144","CHEMONTID:0000050","CHEMONTID:0004140","CHEMONTID:0001137","CHEMONTID:0001205","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0001831"],"directParent":"CHEMONTID:0000135","...
null
null
InChI=1S/C23H29F2NO2/c1-4-19-21(17-12-13-17)26-20(16(2)22(19)28-15-27-3)11-8-14-23(24,25)18-9-6-5-7-10-18/h5-7,9-10,17H,4,8,11-15H2,1-3H3
BAUDLOCYAYCJTF-UHFFFAOYSA-N
CCC1=C(N=C(CCCC(F)(F)C2=CC=CC=C2)C(C)=C1OCOC)C1CC1
C23H29F2NO2
null
null
2-cyclopropyl-6-(4,4-difluoro-4-phenylbutyl)-3-ethyl-4-(methoxymethoxy)-5-methylpyridine
null
null
null
InChI=1S/C15H9F4NOS/c16-10-7-5-9(6-8-10)14(22-15(17,18)19)11-3-1-2-4-12(11)20-13(14)21/h1-8H,(H,20,21)/t14-/m0/s1
BAUFTUWUOMBAMA-AWEZNQCLSA-N
FC1=CC=C(C=C1)[C@@]1(SC(F)(F)F)C(=O)NC2=CC=CC=C12
C15H9F4NOS
FC1=CC=C(C=C1)C1(SC(F)(F)F)C(=O)NC2=CC=CC=C12
null
(3S)-3-(4-fluorophenyl)-3-[(trifluoromethyl)sulfanyl]-2,3-dihydro-1H-indol-2-one
null
null
null
InChI=1S/C20H21F3N4O/c1-10-14(7-6-8-16(10)20(21,22)23)11(2)24-18-15-9-17(28-5)12(3)25-19(15)27-13(4)26-18/h6-9,11H,1-5H3,(H,24,25,26,27)/t11-/m1/s1
BAUGOXUNWCILSX-LLVKDONJSA-N
CC1=C(C=CC=C1C(F)(F)F)[C@@H](C)NC2=NC(=NC3=NC(=C(C=C32)OC)C)C
C20H21F3N4O
CC1=C(C=CC=C1C(F)(F)F)C(C)NC2=NC(=NC3=NC(=C(C=C32)OC)C)C
6-methoxy-2,7-dimethyl-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]pyrido[2,3-d]pyrimidin-4-amine
6-methoxy-2,7-dimethyl-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]pyrido[2,3-d]pyrimidin-4-amine
null
null
null
InChI=1S/C26H28N2O6.C13H18ClNO2/c1-16-4-2-5-17(14-16)24-27-15-19(23(31)22-20(29)6-3-7-21(22)30)25(32)28(24)18-8-10-26(11-9-18)33-12-13-34-26;1-10-5-4-6-11(2)13(10)15(7-8-17-3)12(16)9-14/h2,4-5,14-15,18,29H,3,6-13H2,1H3;4-6H,7-9H2,1-3H3
BAUKHWOFBKMBMX-UHFFFAOYSA-N
COCCN(C(=O)CCl)C1=C(C)C=CC=C1C.CC1=CC=CC(=C1)C1=NC=C(C(=O)C2=C(O)CCCC2=O)C(=O)N1C1CCC2(CC1)OCCO2
C39H46ClN3O8
null
null
2-chloro-N-(2,6-dimethylphenyl)-N-(2-methoxyethyl)acetamide; 3-{1,4-dioxaspiro[4.5]decan-8-yl}-5-(2-hydroxy-6-oxocyclohex-1-ene-1-carbonyl)-2-(3-methylphenyl)-3,4-dihydropyrimidin-4-one
null
null
null
InChI=1S/C26H27ClF3N5O/c1-14-11-31-35(12-14)19-10-7-17(20(15-3-4-15)21(19)16-5-6-16)13-34(18-8-9-18)25(36)22-23(26(28,29)30)32-33(2)24(22)27/h7,10-12,15-16,18H,3-6,8-9,13H2,1-2H3
BAULLRPTYJHMAI-UHFFFAOYSA-N
CN1N=C(C(C(=O)N(CC2=CC=C(N3C=C(C)C=N3)C(C3CC3)=C2C2CC2)C2CC2)=C1Cl)C(F)(F)F
C26H27ClF3N5O
null
null
5-chloro-N-cyclopropyl-N-{[2,3-dicyclopropyl-4-(4-methyl-1H-pyrazol-1-yl)phenyl]methyl}-1-methyl-3-(trifluoromethyl)-1H-pyrazole-4-carboxamide
null
null
null
InChI=1S/C19H14F10N4O2S/c1-2-36(34,35)15-14(32-13-7-10(17(22,23)24)5-6-33(13)15)12-4-3-11(8-30-12)31-9-16(20,21)18(25,26)19(27,28)29/h3-8,31H,2,9H2,1H3
BAUOPMCVNBCEMD-UHFFFAOYSA-N
CC[S](=O)(=O)C1=C(N=C2C=C(C=CN12)C(F)(F)F)C1=CC=C(NCC(F)(F)C(F)(F)C(F)(F)F)C=N1
C19H14F10N4O2S
null
null
6-[3-(ethanesulfonyl)-7-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]-N-(2,2,3,3,4,4,4-heptafluorobutyl)pyridin-3-amine
null
null
null
InChI=1S/C41H71F7O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-16-19-22-25-28-31-53-36(49)33-35(38(51)52)34-37(50)54-32-29-26-23-20-17-14-15-18-21-24-27-30-39(42,43)40(44,45)41(46,47)48/h35H,2-34H2,1H3,(H,51,52)
BAUWMMPVYKQGKW-UHFFFAOYSA-N
CCCCCCCCCCCCCCCCCCCOC(=O)CC(CC(=O)OCCCCCCCCCCCCCC(F)(F)C(F)(F)C(F)(F)F)C(O)=O
C41H71F7O6
null
null
4-[(14,14,15,15,16,16,16-heptafluorohexadecyl)oxy]-2-[2-(nonadecyloxy)-2-oxoethyl]-4-oxobutanoic acid
null
null
null
InChI=1S/C22H18N4O4S/c1-13-21(22(31)23-2)16-8-7-14(11-19(16)29-13)30-15-9-10-24-20(12-15)25-17-5-3-4-6-18(17)26(27)28/h3-12H,1-2H3,(H,23,31)(H,24,25)
BAUXRKLTTQWNGE-UHFFFAOYSA-N
CNC(=S)C1=C(C)OC2=CC(OC3=CC=NC(NC4=C(C=CC=C4)[N](=O)=O)=C3)=CC=C12
C22H18N4O4S
null
null
N,2-dimethyl-6-({2-[(2-nitrophenyl)amino]pyridin-4-yl}oxy)-1-benzofuran-3-carbothioamide
null
null
null
InChI=1S/C19H25F6NOS2/c1-5-26(6-2)16(28)17(4,29(27)12-11-18(20,21)22)13(3)14-7-9-15(10-8-14)19(23,24)25/h7-10,13H,5-6,11-12H2,1-4H3
BAVFHQBMBYXZTB-UHFFFAOYSA-N
CCN(CC)C(=S)C(C)(C(C)C1=CC=C(C=C1)C(F)(F)F)[S](=O)CCC(F)(F)F
C19H25F6NOS2
null
null
N,N-diethyl-2-methyl-3-[4-(trifluoromethyl)phenyl]-2-(3,3,3-trifluoropropanesulfinyl)butanethioamide
null
null
null
InChI=1S/C49H92N2.2BrH/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-40-48(49-42-45-50(46-43-49)44-38-39-47-51(3,4)5)41-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2;;/h20-23,42-43,45-46,48H,6-19,24-41,44,47H2,1-5H3;2*1H/q+2;;/p-2/b22-20-,23-21-;;
BAVFYDRNKJTAAK-HPQODCNISA-L
[Br-].[Br-].CCCCCCCC\C=C/CCCCCCCCC(CCCCCCCC\C=C/CCCCCCCC)C1=CC=[N+](CCCC[N+](C)(C)C)C=C1
C49H92Br2N2
null
null
4-[(9Z,28Z)-heptatriaconta-9,28-dien-19-yl]-1-[4-(trimethylazaniumyl)butyl]pyridin-1-ium dibromide
null
null
null
InChI=1S/C25H21N5O7/c1-14-23(25(35)30(28(14)4)17-8-6-5-7-9-17)27-26-19-12-18(36-15(2)31)10-11-20(19)29-22(33)13-21(24(29)34)37-16(3)32/h5-13H,1-4H3
BAVGCOQXXQCBMD-UHFFFAOYSA-N
CN1N(C(=O)C(N=NC2=C(C=CC(OC(C)=O)=C2)N2C(=O)C=C(OC(C)=O)C2=O)=C1C)C1=CC=CC=C1
C25H21N5O7
null
null
1-[4-(acetyloxy)-2-[2-(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)diazen-1-yl]phenyl]-2,5-dioxo-2,5-dihydro-1H-pyrrol-3-yl acetate
null
null
null
InChI=1S/C12H8ClF3N2O2S/c13-11-10(12(14,15)16)8(21-18-11)5-9(19)20-6-7-1-3-17-4-2-7/h1-4H,5-6H2
BAVGPELWUPQYOD-UHFFFAOYSA-N
FC(F)(F)C1=C(CC(=O)OCC2=CC=NC=C2)SN=C1Cl
C12H8ClF3N2O2S
FC(F)(F)C1=C(CC(=O)OCC2=CC=NC=C2)SN=C1Cl
null
(pyridin-4-yl)methyl 2-[3-chloro-4-(trifluoromethyl)-1,2-thiazol-5-yl]acetate
null
null
null
InChI=1S/C23H26F4N6O/c1-5-14-7-8-15(17(6-2)19(14)33-12-28-22(30-33)23(25,26)27)11-32(16-9-10-16)21(34)18-13(3)29-31(4)20(18)24/h7-8,12,16H,5-6,9-11H2,1-4H3
BAVGTUDKFAZFOU-UHFFFAOYSA-N
CCC1=CC=C(CN(C2CC2)C(=O)C2=C(F)N(C)N=C2C)C(CC)=C1N1C=NC(=N1)C(F)(F)F
C23H26F4N6O
null
null
N-cyclopropyl-N-({2,4-diethyl-3-[3-(trifluoromethyl)-1H-1,2,4-triazol-1-yl]phenyl}methyl)-5-fluoro-1,3-dimethyl-1H-pyrazole-4-carboxamide
null
null
null
InChI=1S/C19H20N8S2/c1-2-21-18-26-16(25-17(28)23-14-11-7-4-8-12-14)27-19(29-18)24-15(20)22-13-9-5-3-6-10-13/h3-12H,2H2,1H3,(H5,20,21,22,23,24,25,26,27,28)
BAVHOGFNWQBUTQ-UHFFFAOYSA-N
CCNC1=NC(NC(=S)NC2=CC=CC=C2)=NC(S1)=NC(=N)NC1=CC=CC=C1
C19H20N8S2
null
null
3-[6-(ethylamino)-2-(N'-phenylcarbamimidamido)-2H-1,3,5-thiadiazin-4-yl]-1-phenylthiourea
null
null
null
InChI=1S/C31H58BNO2Si2/c1-24(2)18-36(19-25(3)4,20-26(5)6)34-32(31-15-13-14-30(16-31)17-33)35-37(21-27(7)8,22-28(9)10)23-29(11)12/h13-16,24-29H,18-23H2,1-12H3
BAVLHUQSXOSOAE-UHFFFAOYSA-N
B(C1=CC(=CC=C1)C#N)(O[Si](CC(C)C)(CC(C)C)CC(C)C)O[Si](CC(C)C)(CC(C)C)CC(C)C
C31H58BNO2Si2
B(C1=CC(=CC=C1)C#N)(O[Si](CC(C)C)(CC(C)C)CC(C)C)O[Si](CC(C)C)(CC(C)C)CC(C)C
3-[bis[tris(2-methylpropyl)silyloxy]boranyl]benzonitrile
bis[tris(2-methylpropyl)silyl] (3-cyanophenyl)boronate
null
null
null
InChI=1S/C24H27FN6O4S.ClH/c1-3-31(2)36(32,33)30-20-7-5-19(25)24(18(20)13-26)35-17-4-6-21-22(12-17)29-23(14-28-21)34-15-16-8-10-27-11-9-16;/h4-7,12,14,16,27,30H,3,8-11,15H2,1-2H3;1H
BAVOFPLNAAQCAO-UHFFFAOYSA-N
Cl.CCN(C)[S](=O)(=O)NC1=CC=C(F)C(OC2=CC3=C(C=C2)N=CC(OCC2CCNCC2)=N3)=C1C#N
C24H28ClFN6O4S
Cl.CCN(C)S(=O)(=O)NC1=CC=C(F)C(OC2=CC3=C(C=C2)N=CC(OCC2CCNCC2)=N3)=C1C#N
null
6-{[ethyl(methyl)sulfamoyl]amino}-3-fluoro-2-({3-[(piperidin-4-yl)methoxy]quinoxalin-6-yl}oxy)benzonitrile hydrochloride
null
null
null
InChI=1S/C85H124N20O21S/c1-12-45(5)69(103-77(118)59(33-35-127-11)95-71(112)47(7)86)83(124)100-60(36-44(3)4)78(119)94-49(9)73(114)92-50(10)74(115)98-62(39-53-23-27-56(107)28-24-53)80(121)102-64(40-54-41-89-43-91-54)85(126)105-34-17-20-65(105)82(123)97-58(30-32-67(88)109)75(116)96-57(29-31-66(87)108)76(117)99-63(37-51-18...
BAVRGECDEMFONW-FUTXCBDDSA-N
CC[C@H](C)[C@H](NC(=O)[C@H](CCSC)NC(=O)[C@H](C)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)N[C@@H](CC1=CN=CN1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)N[C@@H](C)C(=O)NCC(O)=O
C85H124N20O21S
null
null
2-[(2S)-2-[(2S)-2-[(2S,3S)-2-[(2S)-2-[(2S)-2-[(2S)-2-{[(2S)-1-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S,3S)-2-[(2S)-2-[(2S)-2-aminopropanamido]-4-(methylsulfanyl)butanamido]-3-methylpentanamido]-4-methylpentanamido]propanamido]propanamido]-3-(4-hydroxyphenyl)propanamido]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidin-2-yl...
null
null
null
InChI=1S/C44H73N9O15/c1-21(2)19-27(43(66)53-18-10-11-29(53)38(61)48-28(20-54)37(60)51-35(24(7)8)44(67)68)47-41(64)33(22(3)4)49-36(59)26(14-16-32(57)58)46-40(63)34(23(5)6)50-39(62)30-12-9-17-52(30)42(65)25(45)13-15-31(55)56/h21-30,33-35,54H,9-20,45H2,1-8H3,(H,46,63)(H,47,64)(H,48,61)(H,49,59)(H,50,62)(H,51,60)(H,55,56)(...
BAVSDKYNZIAZMM-BJAOZGIQSA-N
CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CCC(O)=O)C(C)C)C(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)N[C@@H](C(C)C)C(O)=O
C44H73N9O15
null
null
(4S)-4-[(2S)-2-{[(2S)-1-[(2S)-2-amino-4-carboxybutanoyl]pyrrolidin-2-yl]formamido}-3-methylbutanamido]-4-{[(1S)-1-{[(2S)-1-[(2S)-2-{[(1S)-1-{[(1S)-1-carboxy-2-methylpropyl]carbamoyl}-2-hydroxyethyl]carbamoyl}pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]carbamoyl}-2-methylpropyl]carbamoyl}butanoic acid
null
null
null
InChI=1S/C20H14F7N7O5S/c1-2-40(37,38)16-15(30-14-7-11(5-6-32(14)16)33-10-29-17(31-33)34(35)36)13-4-3-12(8-28-13)39-9-18(21,22)19(23,24)20(25,26)27/h3-8,10H,2,9H2,1H3
BAVUUOGKGYYENK-UHFFFAOYSA-N
CC[S](=O)(=O)C1=C(N=C2C=C(C=CN12)N1C=NC(=N1)[N](=O)=O)C1=CC=C(OCC(F)(F)C(F)(F)C(F)(F)F)C=N1
C20H14F7N7O5S
null
null
2-[3-(ethanesulfonyl)-7-(3-nitro-1H-1,2,4-triazol-1-yl)imidazo[1,2-a]pyridin-2-yl]-5-(2,2,3,3,4,4,4-heptafluorobutoxy)pyridine
null
null
null
InChI=1S/C20H25N7O3/c1-13-12-30-10-8-26(13)19-24-17(16-11-22-27(7-9-28)18(16)25-19)14-3-5-15(6-4-14)23-20(29)21-2/h3-6,11,13,28H,7-10,12H2,1-2H3,(H2,21,23,29)/t13-/m1/s1
BAVUVUBROPHLIQ-CYBMUJFWSA-N
CNC(=O)NC1=CC=C(C=C1)C1=C2C=NN(CCO)C2=NC(=N1)N1CCOC[C@H]1C
C20H25N7O3
CNC(=O)NC1=CC=C(C=C1)C1=C2C=NN(CCO)C2=NC(=N1)N1CCOCC1C
1-[4-[1-(2-hydroxyethyl)-6-[(3R)-3-methylmorpholin-4-yl]pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]-3-methylurea
1-{4-[1-(2-hydroxyethyl)-6-[(3R)-3-methylmorpholin-4-yl]-1H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl}-3-methylurea
null
{"jp":1,"wo":2,"ep":2,"ca":1,"us":2}
null
InChI=1S/C21H16Cl3N5O2S/c1-28-21(30)29(27-26-28)18-4-3-5-20(32-2)15(18)11-31-19-10-25-17(9-16(19)24)12-6-13(22)8-14(23)7-12/h3-10H,11H2,1-2H3
BAVWBFNMDKOXBM-UHFFFAOYSA-N
CSC1=CC=CC(N2N=NN(C)C2=O)=C1COC1=CN=C(C=C1Cl)C1=CC(Cl)=CC(Cl)=C1
C21H16Cl3N5O2S
null
null
1-[2-({[4-chloro-6-(3,5-dichlorophenyl)pyridin-3-yl]oxy}methyl)-3-(methylsulfanyl)phenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C43H72N4O11/c1-39(2,3)54-34(49)27-45(22-24-47(29-36(51)56-41(7,8)9)30-37(52)57-42(10,11)12)21-23-46(28-35(50)55-40(4,5)6)26-33(48)44-32(38(53)58-43(13,14)15)25-31-19-17-16-18-20-31/h16-20,32H,21-30H2,1-15H3,(H,44,48)/t32-/m1/s1
BAVWLRLUPQPBSK-JGCGQSQUSA-N
CC(C)(C)OC(=O)CN(CCN(CC(=O)N[C@H](CC1=CC=CC=C1)C(=O)OC(C)(C)C)CC(=O)OC(C)(C)C)CCN(CC(=O)OC(C)(C)C)CC(=O)OC(C)(C)C
C43H72N4O11
null
null
tert-butyl (2R)-2-[2-({2-[(2-{bis[2-(tert-butoxy)-2-oxoethyl]amino}ethyl)[2-(tert-butoxy)-2-oxoethyl]amino]ethyl}[2-(tert-butoxy)-2-oxoethyl]amino)acetamido]-3-phenylpropanoate
null
null
null
InChI=1S/C20H23N5O2S/c1-5-6-10-27-17-13-22-16(12-23-17)18(26)24-15-9-7-8-14(11-15)20(2,3)25-19(21)28-4/h7-9,11-13H,10H2,1-4H3,(H2,21,25)(H,24,26)
BAWBPZIMPQAICN-UHFFFAOYSA-N
CC#CCOC1=NC=C(N=C1)C(=O)NC2=CC=CC(=C2)C(C)(C)N=C(N)SC
C20H23N5O2S
CC#CCOC1=NC=C(N=C1)C(=O)NC2=CC=CC(=C2)C(C)(C)N=C(N)SC
methyl N'-[2-[3-[(5-but-2-ynoxypyrazine-2-carbonyl)amino]phenyl]propan-2-yl]carbamimidothioate
5-(but-2-yn-1-yloxy)-N-[3-(2-{[(methylsulfanyl)methanimidoyl]amino}propan-2-yl)phenyl]pyrazine-2-carboxamide
null
{"ep":1}
null
InChI=1S/C13H14F7NO2S3/c1-2-7(8-3-4-9(25-8)13(18,19)20)12(17,10(21)24)26(22,23)6-5-11(14,15)16/h3-4,7H,2,5-6H2,1H3,(H2,21,24)
BAWDXMAJYUSJJY-UHFFFAOYSA-N
CCC(C1=CC=C(S1)C(F)(F)F)C(F)(C(N)=S)[S](=O)(=O)CCC(F)(F)F
C13H14F7NO2S3
CCC(C1=CC=C(S1)C(F)(F)F)C(F)(C(N)=S)S(=O)(=O)CCC(F)(F)F
null
2-fluoro-3-[5-(trifluoromethyl)thiophen-2-yl]-2-(3,3,3-trifluoropropanesulfonyl)pentanethioamide
null
null
null
InChI=1S/C8H11NS3.C6H15N/c1-6(9-8(10)11)5-7-3-2-4-12-7;1-4-7(5-2)6-3/h2-4,6H,5H2,1H3,(H2,9,10,11);4-6H2,1-3H3
BAWHEYORKHKCCJ-UHFFFAOYSA-N
CCN(CC)CC.CC(CC1=CC=CS1)NC(S)=S
C14H26N2S3
null
null
[sulfanyl(carbonothioyl)][1-(thiophen-2-yl)propan-2-yl]amine; triethylamine
null
null
null
InChI=1S/C23H19Cl2N5O2S/c1-4-21-22(25)17(12-33-21)15-8-13(2)20(9-18(15)24)32-11-16-14(10-26)6-5-7-19(16)30-23(31)29(3)27-28-30/h5-9,12H,4,11H2,1-3H3
BAWKBHLDXDQVDO-UHFFFAOYSA-N
CCC1=C(Cl)C(=CS1)C1=CC(C)=C(OCC2=C(C=CC=C2C#N)N2N=NN(C)C2=O)C=C1Cl
C23H19Cl2N5O2S
null
null
2-{[5-chloro-4-(4-chloro-5-ethylthiophen-3-yl)-2-methylphenoxy]methyl}-3-(4-methyl-5-oxo-4,5-dihydro-1H-1,2,3,4-tetrazol-1-yl)benzonitrile
null
null
null
InChI=1S/C61H113N13O10/c1-9-10-11-12-13-14-15-16-17-18-19-20-21-31-53(75)67-44(8)54(76)71-52(38-45-39-65-40-66-45)60(82)74-51(37-43(6)7)59(81)73-50(36-42(4)5)58(80)72-49(35-41(2)3)57(79)69-46(28-22-25-32-62)55(77)68-47(29-23-26-33-63)56(78)70-48(61(83)84)30-24-27-34-64/h39-44,46-52H,9-38,62-64H2,1-8H3,(H,65,66)(H,67,75...
BAWNBIYTZJRVBC-LBADJZPHSA-N
CCCCCCCCCCCCCCCC(=O)N[C@@H](C)C(=O)N[C@@H](CC1=CN=CN1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(O)=O
C61H113N13O10
null
null
(2S)-6-amino-2-[(2S)-6-amino-2-[(2S)-6-amino-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-hexadecanamidopropanamido]-3-(1H-imidazol-5-yl)propanamido]-4-methylpentanamido]-4-methylpentanamido]-4-methylpentanamido]hexanamido]hexanamido]hexanoic acid
null
null
null
InChI=1S/C16H13Br2FN2O3/c1-16(8-20,9-23-11-4-2-3-10(19)5-11)21-15(22)7-13-12(17)6-14(18)24-13/h2-6H,7,9H2,1H3,(H,21,22)
BAWOVLOILBPTLV-UHFFFAOYSA-N
CC(COC1=CC(F)=CC=C1)(NC(=O)CC1=C(Br)C=C(Br)O1)C#N
C16H13Br2FN2O3
null
null
N-[1-cyano-2-(3-fluorophenoxy)-1-methylethyl]-2-(3,5-dibromofuran-2-yl)acetamide
null
null
null
InChI=1S/C121H203N41O35/c1-12-63(8)93(118(196)197)156-111(189)86-32-23-47-162(86)117(195)92(62(6)7)155-104(182)71(24-13-15-39-122)146-101(179)73(28-19-43-136-121(130)131)147-103(181)75(33-36-87(125)167)142-88(168)54-137-98(176)70(26-17-41-134-119(126)127)145-105(183)79(50-67-52-132-58-139-67)150-107(185)81(56-163)153-1...
BAWPASXJEMFRGO-UPXCFVAGSA-N
CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CC1=CN=CN1)NC(=O)[C@H](CO)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC1=CN=CN1)NC(=O)[C@H](CCCNC(N)=N)NC(=...
C121H203N41O35
null
null
(4S)-4-[({[(1S)-1-{[(1S)-1-{[(1S)-1-{[(2S)-1-[(2S)-2-{[(1S)-1-{[(1S,2R)-1-{[(1S,2R)-1-{[(2S)-1-[(2S)-2-{[(1S)-1-{[(1S)-1-{[(1S)-1-[({[(1S)-1-{[(1S)-1-{[(1S)-5-amino-1-{[(2S)-1-[(2S)-2-{[(1S,2S)-1-carboxy-2-methylbutyl]carbamoyl}pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamoyl}pentyl]carbamoyl}-4-carbamimidamidobutyl...
null
null
null
InChI=1S/C23H21F7N8/c1-36-7-6-31-21(36)33-15-11-37(12-15)16(13-2-4-14(24)5-3-13)10-32-19-8-17(22(25,26)27)34-20-9-18(23(28,29)30)35-38(19)20/h2-9,15-16,32H,10-12H2,1H3,(H,31,33)
BAWQTXPULFJAAX-UHFFFAOYSA-N
CN1C=CN=C1NC2CN(C2)C(CNC3=CC(=NC4=CC(=NN43)C(F)(F)F)C(F)(F)F)C5=CC=C(C=C5)F
C23H21F7N8
CN1C=CN=C1NC2CN(C2)C(CNC3=CC(=NC4=CC(=NN43)C(F)(F)F)C(F)(F)F)C5=CC=C(C=C5)F
N-[2-(4-fluorophenyl)-2-[3-[(1-methylimidazol-2-yl)amino]azetidin-1-yl]ethyl]-2,5-bis(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-7-amine
N-[1-(2-{[2,5-bis(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino}-1-(4-fluorophenyl)ethyl)azetidin-3-yl]-1-methyl-1H-imidazol-2-amine
null
null
null
InChI=1S/C27H18ClF9N4O4/c1-3-41(23(43)14-5-4-6-40(44)12-14)21-16(11-38)8-15(9-18(21)29)22(42)39-20-13(2)7-17(10-19(20)45-24(30)31)25(32,26(28,33)34)27(35,36)37/h4-10,12,24H,3H2,1-2H3,(H,39,42)
BAWRLWDBGOICKC-UHFFFAOYSA-N
CCN(C(=O)C1=C[N](=O)=CC=C1)C1=C(C=C(C=C1F)C(=O)NC1=C(OC(F)F)C=C(C=C1C)C(F)(C(F)(F)F)C(F)(F)Cl)C#N
C27H18ClF9N4O4
null
null
N-(4-{[4-(1-chloro-1,1,2,3,3,3-hexafluoropropan-2-yl)-2-(difluoromethoxy)-6-methylphenyl]carbamoyl}-2-cyano-6-fluorophenyl)-N-ethyl-1-oxo-1λ⁵-pyridine-3-carboxamide
null
null
null
InChI=1S/2C9H7N.4Br.Hg.H2O/c2*1-2-6-9-8(4-1)5-3-7-10-9;;;;;;/h2*1-7H;;;;;;1H2/q;;4*-1;+2;/p+2
BAWSXTNQSPAGKW-UHFFFAOYSA-P
C1=CC2=C(C=C1)N=CC=C2.C1=CC2=C(C=C1)N=CC=C2.O.[Br-][Hg++]([Br-])([Br-])[Br-].[H+].[H+]
C18H18Br4HgN2O
null
null
null
null
null
null
InChI=1S/C22H21NO3/c1-13-9-10-18(12-19(13)15(3)26-16(4)24)22(25)20-11-17-7-5-6-8-21(17)23-14(20)2/h5-12,15H,1-4H3
BAWTUWKDMDXUOJ-UHFFFAOYSA-N
CC1=C(C=C(C=C1)C(=O)C2=CC3=CC=CC=C3N=C2C)C(C)OC(=O)C
C22H21NO3
CC1=C(C=C(C=C1)C(=O)C2=CC3=CC=CC=C3N=C2C)C(C)OC(=O)C
1-[2-methyl-5-(2-methylquinoline-3-carbonyl)phenyl]ethyl acetate
1-[2-methyl-5-(2-methylquinoline-3-carbonyl)phenyl]ethyl acetate
null
{"ep":1,"us":2}
null
InChI=1S/C28H36N6O7S/c29-7-5-20(15-3-1-2-4-15)34-12-16(11-32-34)22-19-6-8-33(26(19)31-14-30-22)27-24(38)23(37)25(28(39)41-27)40-21-10-17(36)9-18(13-35)42-21/h6,8,11-12,14-15,17-18,20-21,23-25,27-28,35-39H,1-5,9-10,13H2/t17-,18+,20+,21+,23-,24+,25-,27?,28-/m0/s1
BAWVKDVLLSDSGM-RZFYZFRKSA-N
C1CCC(C1)[C@@H](CC#N)N2C=C(C=N2)C3=C4C=CN(C4=NC=N3)C5[C@@H]([C@@H]([C@@H]([C@H](O5)O)O[C@H]6C[C@H](C[C@@H](S6)CO)O)O)O
C28H36N6O7S
C1CCC(C1)C(CC#N)N2C=C(C=N2)C3=C4C=CN(C4=NC=N3)C5C(C(C(C(O5)O)OC6CC(CC(S6)CO)O)O)O
(3R)-3-cyclopentyl-3-[4-[7-[(3R,4S,5S,6S)-3,4,6-trihydroxy-5-[(2R,4S,6R)-4-hydroxy-6-(hydroxymethyl)thian-2-yl]oxyoxan-2-yl]pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile
(3R)-3-cyclopentyl-3-(4-{7-[(3R,4S,5S,6S)-3,4,6-trihydroxy-5-{[(2R,4S,6R)-4-hydroxy-6-(hydroxymethyl)thian-2-yl]oxy}oxan-2-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl}-1H-pyrazol-1-yl)propanenitrile
null
null
null
InChI=1S/C12H27N2.HI/c1-11(2,3)13-8-12(4,5)9-14(6,7)10-13;/h8-10H2,1-7H3;1H/q+1;/p-1
BAWXXKCFLHRQAY-UHFFFAOYSA-M
[I-].CC(C)(C)N1CC(C)(C)C[N+](C)(C)C1
C12H27IN2
null
null
3-tert-butyl-1,1,5,5-tetramethyl-1,3-diazinan-1-ium iodide
null
null
null
InChI=1S/C13H18N2S2.C6H8O7/c1-14-7-9-15(10-8-14)13(16)17-11-12-5-3-2-4-6-12;7-3(8)1-6(13,5(11)12)2-4(9)10/h2-6H,7-11H2,1H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
BAXHWFXDTZFWBG-UHFFFAOYSA-N
OC(=O)CC(O)(CC(O)=O)C(O)=O.CN1CCN(CC1)C(=S)SCC1=CC=CC=C1
C19H26N2O7S2
null
null
2-hydroxypropane-1,2,3-tricarboxylic acid; benzyl 4-methylpiperazine-1-carbodithioate
null
null
null
InChI=1S/C7H17N/c1-4-5-7(8)6(2)3/h6-7H,4-5,8H2,1-3H3/t7-/m1/s1
BAXIQGRSUXFBCH-SSDOTTSWSA-N
CCC[C@@H](N)C(C)C
C7H17N
CCCC(C(C)C)N
(3R)-2-methylhexan-3-amine
(3R)-2-methylhexan-3-amine
{"alternativeparents":["CHEMONTID:0004150"],"class":"CHEMONTID:0000278","directparent":"CHEMONTID:0000469","intermediatenodes":["CHEMONTID:0002450"],"kingdom":"CHEMONTID:0000000","molecularframework":"Aliphatic acyclic compounds","subclass":"CHEMONTID:0002449","substituents":["Hydrocarbon derivative","Primary aliphatic...
{"ca":1,"de":1,"ep":2,"jp":1,"us":2,"wo":2}
null
InChI=1S/C22H28N8OS3/c1-6-17(18-12-24-20(13-23-18)32-7-2)25-26-21(33-8-3)34-14-16-15(4)10-9-11-19(16)30-22(31)29(5)27-28-30/h9-13H,6-8,14H2,1-5H3
BAXLHGCJCVLAOY-UHFFFAOYSA-N
CCSC(SCC1=C(C=CC=C1C)N1N=NN(C)C1=O)=NN=C(CC)C1=NC=C(SCC)N=C1
C22H28N8OS3
null
null
1-[2-({[(ethylsulfanyl)(2-{1-[5-(ethylsulfanyl)pyrazin-2-yl]propylidene}hydrazin-1-ylidene)methyl]sulfanyl}methyl)-3-methylphenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C46H32F10O6/c1-3-5-19-59-33-21-28(18-16-26-12-8-10-14-30(26)46(58)62-24-32-37(49)41(53)44(56)42(54)38(32)50)34(60-20-6-4-2)22-27(33)17-15-25-11-7-9-13-29(25)45(57)61-23-31-35(47)39(51)43(55)40(52)36(31)48/h7-14,21-22H,3-6,19-20,23-24H2,1-2H3
BAXOAOCKPHXSGO-UHFFFAOYSA-N
CCCCOC1=CC(=C(C=C1C#CC2=CC=CC=C2C(=O)OCC3=C(C(=C(C(=C3F)F)F)F)F)OCCCC)C#CC4=CC=CC=C4C(=O)OCC5=C(C(=C(C(=C5F)F)F)F)F
C46H32F10O6
CCCCOC1=CC(=C(C=C1C#CC2=CC=CC=C2C(=O)OCC3=C(C(=C(C(=C3F)F)F)F)F)OCCCC)C#CC4=CC=CC=C4C(=O)OCC5=C(C(=C(C(=C5F)F)F)F)F
(2,3,4,5,6-pentafluorophenyl)methyl 2-[2-[2,5-dibutoxy-4-[2-[2-[(2,3,4,5,6-pentafluorophenyl)methoxycarbonyl]phenyl]ethynyl]phenyl]ethynyl]benzoate
(2,3,4,5,6-pentafluorophenyl)methyl 2-(2-{2,5-dibutoxy-4-[2-(2-{[(2,3,4,5,6-pentafluorophenyl)methoxy]carbonyl}phenyl)ethynyl]phenyl}ethynyl)benzoate
null
null
null
InChI=1S/C18H21NSi/c1-15-10-12-17(13-11-15)18(14-19-20(2,3)4)16-8-6-5-7-9-16/h5-13H,1-4H3
BAXSPWPMWHNTSN-UHFFFAOYSA-N
CC1=CC=C(C=C1)C(=C=N[Si](C)(C)C)C2=CC=CC=C2
C18H21NSi
CC1=CC=C(C=C1)C(=C=N[Si](C)(C)C)C2=CC=CC=C2
2-(4-methylphenyl)-2-phenyl-N-trimethylsilylethenimine
[2-(4-methylphenyl)-2-phenylethenylidene](trimethylsilyl)amine
{"alternativeParents":["CHEMONTID:0001091","CHEMONTID:0004479","CHEMONTID:0003998","CHEMONTID:0004698","CHEMONTID:0000278","CHEMONTID:0004150"],"directParent":"CHEMONTID:0000369","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecularFramework":"Aromatic homomonocyclic compounds","subclass":"CHEMONTID:0000369",...
null
null
InChI=1S/C19H23NO3/c1-20(2)12-13-23-18(15-8-5-4-6-9-15)16-10-7-11-17(14-16)19(21)22-3/h4-11,14,18H,12-13H2,1-3H3
BAXSQJTZCSKIHA-UHFFFAOYSA-N
COC(=O)C1=CC=CC(=C1)C(OCCN(C)C)C1=CC=CC=C1
C19H23NO3
CN(C)CCOC(C1=CC=CC=C1)C2=CC=CC(=C2)C(=O)OC
methyl 3-[2-(dimethylamino)ethoxy-phenylmethyl]benzoate
methyl 3-{[2-(dimethylamino)ethoxy](phenyl)methyl}benzoate
{"alternativeParents":["CHEMONTID:0001350","CHEMONTID:0002542","CHEMONTID:0000321","CHEMONTID:0003416","CHEMONTID:0002239","CHEMONTID:0000347","CHEMONTID:0001167","CHEMONTID:0004557","CHEMONTID:0003940","CHEMONTID:0004150"],"directParent":"CHEMONTID:0000369","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecul...
{"ep":1,"us":1}
null
InChI=1S/C19H25FN2/c1-5-6-7-14-12-21-13-17(20)18(14)22-16-10-8-15(9-11-16)19(2,3)4/h8-13H,5-7H2,1-4H3,(H,21,22)
BAXWCARSOBYSST-UHFFFAOYSA-N
CCCCC1=CN=CC(F)=C1NC1=CC=C(C=C1)C(C)(C)C
C19H25FN2
null
null
3-butyl-N-(4-tert-butylphenyl)-5-fluoropyridin-4-amine
null
null
null
InChI=1S/C12H16N2O2/c1-9-8-10(4-5-11(9)13)16-12(15)14-6-2-3-7-14/h4-5,8H,2-3,6-7,13H2,1H3
BAXZWBKRGDFMMU-UHFFFAOYSA-N
CC1=C(C=CC(=C1)OC(=O)N2CCCC2)N
C12H16N2O2
CC1=C(C=CC(=C1)OC(=O)N2CCCC2)N
(4-amino-3-methylphenyl) pyrrolidine-1-carboxylate
4-amino-3-methylphenyl pyrrolidine-1-carboxylate
null
null
null
InChI=1S/2C12H10N.C11H8N.Ir/c1-10-5-4-6-11(9-10)12-7-2-3-8-13-12;1-10-7-8-13-12(9-10)11-5-3-2-4-6-11;1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h2*2-5,7-9H,1H3;1-6,8-9H;/q3*-1;+3
BAYBLSANQCOXEA-UHFFFAOYSA-N
CC1=CC=[C-]2C(=C1)C1=CC=CC=[N]1[Ir+3]2123[C-]4=CC=CC=C4C4=CC=CC=[N]14.CC1=CC=[N]2C(=C1)C1=CC=CC=[C-]31 |c:3,5,10,12,19,21,26,37,42,t:1,8,17,24,28,32,34,40,44,(,3.81,;1.23,4.52,;2.56,3.74,;3.89,4.52,;3.89,6.07,;2.56,6.84,;1.23,6.07,;2.56,8.4,;1.23,9.17,;1.23,10.72,;2.56,11.5,;3.89,10.72,;3.89,9.17,;6.54,7.62,;9.2,9.17,;...
C35H28IrN3
null
null
null
null
null
null
InChI=1S/C12H8N2.2C4H2O3.2CO.Mo/c1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;2*5-3-1-2-4(6)7-3;2*1-2;/h1-8H;2*1-2H;;;
BAYBPMGUOCLIQD-UHFFFAOYSA-N
C1=CC=[N]2[Mo]345([N]6=CC=CC7=C6C2=C1C=C7)(C#[O])(C#[O])[CH]1=[CH]3C(OC1=O)=O.C1(OC([CH]4=[CH]51)=O)=O |c:0,7,9,13,16,23,35,t:2,5,(9.24,8.23,;7.91,9.01,;6.59,8.23,;6.58,6.69,;3.9,5.17,;6.58,3.61,;6.57,2.06,;7.89,1.28,;9.22,2.04,;9.25,3.59,;7.92,4.36,;7.92,5.91,;9.25,6.69,;10.57,5.91,;10.57,4.36,;1.43,6.6,;,6.6,;1.43,3....
C22H12MoN2O8
null
null
null
null
null
null
InChI=1S/C19H17ClF4N4O3/c1-10(2)31-17(30)28-15-12(6-5-11(21)14(15)20)27-16(29)18(28,19(22,23)24)7-3-4-13-25-8-9-26-13/h3-6,8-10H,7H2,1-2H3,(H,25,26)(H,27,29)/b4-3+
BAYCVMHGPDTBCD-ONEGZZNKSA-N
CC(C)OC(=O)N1C2=C(Cl)C(F)=CC=C2NC(=O)C1(C\C=C\C1=NC=CN1)C(F)(F)F
C19H17ClF4N4O3
CC(C)OC(=O)N1C2=C(Cl)C(F)=CC=C2NC(=O)C1(CC=CC1=NC=CN1)C(F)(F)F
null
propan-2-yl 8-chloro-7-fluoro-2-[(2E)-3-(1H-imidazol-2-yl)prop-2-en-1-yl]-3-oxo-2-(trifluoromethyl)-1,2,3,4-tetrahydroquinoxaline-1-carboxylate
null
null
null
InChI=1S/C14H17N3OS/c15-12-3-5-14(6-4-12)19(18)9-13-7-16-10-17(13)8-11-1-2-11/h3-7,10-11H,1-2,8-9,15H2
BAYDFAGIRPTXRD-UHFFFAOYSA-N
C1CC1CN2C=NC=C2CS(=O)C3=CC=C(C=C3)N
C14H17N3OS
C1CC1CN2C=NC=C2CS(=O)C3=CC=C(C=C3)N
4-[[3-(cyclopropylmethyl)imidazol-4-yl]methylsulfinyl]aniline
4-{[1-(cyclopropylmethyl)-1H-imidazol-5-yl]methanesulfinyl}aniline
null
null
null
InChI=1S/C22H20ClF3N6O2/c1-4-13-6-5-7-16(32-22(33)30(3)28-29-32)14(13)10-34-18-9-15(23)17(8-12(18)2)31-11-27-21(26)19(31)20(24)25/h5-9,11,20H,4,10H2,1-3H3
BAYISHORTPUSBR-UHFFFAOYSA-N
CCC1=CC=CC(N2N=NN(C)C2=O)=C1COC1=CC(Cl)=C(C=C1C)N1C=NC(F)=C1C(F)F
C22H20ClF3N6O2
null
null
1-[2-({5-chloro-4-[5-(difluoromethyl)-4-fluoro-1H-imidazol-1-yl]-2-methylphenoxy}methyl)-3-ethylphenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C23H21F9N2O3S/c1-2-14-3-5-15(6-4-14)12-38(36,37)33-17-8-9-18-16(11-17)7-10-19(35)34(18)13-20(24,25)21(26,27)22(28,29)23(30,31)32/h3-6,8-9,11,33H,2,7,10,12-13H2,1H3
BAYPRQFVPAJPSE-UHFFFAOYSA-N
CCC1=CC=C(C[S](=O)(=O)NC2=CC=C3N(CC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(=O)CCC3=C2)C=C1
C23H21F9N2O3S
null
null
1-(4-ethylphenyl)-N-[1-(2,2,3,3,4,4,5,5,5-nonafluoropentyl)-2-oxo-1,2,3,4-tetrahydroquinolin-6-yl]methanesulfonamide
null
null
null
InChI=1S/C46H62N6O9/c1-31(53)48-38(27-33-20-22-36(54)23-21-33)40(55)49-39(28-32-15-10-8-11-16-32)41(56)52-26-24-37(59-30-34-17-12-9-13-18-34)29-35(52)19-14-25-47-42(50-43(57)60-45(2,3)4)51-44(58)61-46(5,6)7/h8-13,15-18,20-23,35,37-39,54H,14,19,24-30H2,1-7H3,(H,48,53)(H,49,55)(H2,47,50,51,57,58)/t35?,37?,38-,39+/m0/s1
BAYQLYMVOHTVLE-XATVCKIWSA-N
CC(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)N[C@H](CC1=CC=CC=C1)C(=O)N1CCC(CC1CCCN=C(NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)OCC1=CC=CC=C1
C46H62N6O9
null
null
tert-butyl N-[({3-[4-(benzyloxy)-1-[(2R)-2-[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanamido]-3-phenylpropanoyl]piperidin-2-yl]propyl}imino)({[(tert-butoxy)carbonyl]amino})methyl]carbamate
null
null
null
InChI=1S/C27H35N5O3/c1-8-11-20-12-10-13-23(32-26(33)31(7)28-29-32)22(20)17-34-24-15-14-21(16-19(24)9-2)25-18(3)35-27(4,5)30(25)6/h10,12-16H,8-9,11,17H2,1-7H3
BAYRSBBYGQPUNP-UHFFFAOYSA-N
CCCC1=CC=CC(N2N=NN(C)C2=O)=C1COC1=C(CC)C=C(C=C1)C1=C(C)OC(C)(C)N1C
C27H35N5O3
null
null
1-(2-{[2-ethyl-4-(2,2,3,5-tetramethyl-2,3-dihydro-1,3-oxazol-4-yl)phenoxy]methyl}-3-propylphenyl)-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C22H31N5O9S/c1-5-35-7-8-36-14-37(33,24-12-23)9-6-26-20(31)18(25-27(13-34-4)21(26)32)19(30)17-15(28)10-22(2,3)11-16(17)29/h28H,5-11,13-14H2,1-4H3
BAYSPJDXMYRWCA-UHFFFAOYSA-N
CCOCCOC[S](=O)(CCN1C(=O)N(COC)N=C(C(=O)C2=C(O)CC(C)(C)CC2=O)C1=O)=NC#N
C22H31N5O9S
null
null
3-{2-[6-(2-hydroxy-4,4-dimethyl-6-oxocyclohex-1-ene-1-carbonyl)-2-(methoxymethyl)-3,5-dioxo-2,3,4,5-tetrahydro-1,2,4-triazin-4-yl]ethyl}-3-oxo-5,8-dioxa-3λ⁶-thia-2-azadec-2-enenitrile
null
null
null
InChI=1S/C24H24N2O3/c1-5-29-22(27)14-26-16(3)23(20-13-17(28-4)9-10-21(20)26)18-11-12-25-24-15(2)7-6-8-19(18)24/h6-13H,5,14H2,1-4H3
BAYYEUBMLJHVBL-UHFFFAOYSA-N
CCOC(=O)CN1C(=C(C2=C1C=CC(=C2)OC)C3=CC=NC4=C(C=CC=C34)C)C
C24H24N2O3
CCOC(=O)CN1C(=C(C2=C1C=CC(=C2)OC)C3=CC=NC4=C(C=CC=C34)C)C
ethyl 2-[5-methoxy-2-methyl-3-(8-methylquinolin-4-yl)indol-1-yl]acetate
ethyl 2-[5-methoxy-2-methyl-3-(8-methylquinolin-4-yl)-1H-indol-1-yl]acetate
{"alternativeParents":["CHEMONTID:0001290","CHEMONTID:0001253","CHEMONTID:0004197","CHEMONTID:0002497","CHEMONTID:0000138","CHEMONTID:0000128","CHEMONTID:0002257","CHEMONTID:0000089","CHEMONTID:0004144","CHEMONTID:0001238","CHEMONTID:0001137","CHEMONTID:0004139","CHEMONTID:0000278","CHEMONTID:0001831","CHEMONTID:000394...
{"us":4,"wo":1}
null
InChI=1S/C22H48N4O4/c1-19(27)15-23-7-5-8-25(17-21(3)29)13-14-26(18-22(4)30)10-6-9-24(12-11-23)16-20(2)28/h19-22,27-30H,5-18H2,1-4H3/t19-,20+,21-,22+
BAZBVPOZPHCDKQ-COPRSSIGSA-N
C[C@@H](O)CN1CCCN(C[C@@H](C)O)CCN(C[C@H](C)O)CCCN(C[C@H](C)O)CC1
C22H48N4O4
CC(O)CN1CCCN(CC(C)O)CCN(CC(C)O)CCCN(CC(C)O)CC1
null
(2R)-1-{11-[(2R)-2-hydroxypropyl]-4,8-bis[(2S)-2-hydroxypropyl]-1,4,8,11-tetraazacyclotetradecan-1-yl}propan-2-ol
null
null
null
InChI=1S/C21H11F8N5OS/c22-17(23)11-7-32-34(8-11)18-13(20(24,25)26)5-10(6-30-18)12-3-1-2-4-14(12)33-19(35)15-16(21(27,28)29)31-9-36-15/h1-9,17H,(H,33,35)
BAZHMKOLPRXXHG-UHFFFAOYSA-N
FC(F)C1=CN(N=C1)C1=C(C=C(C=N1)C1=C(NC(=O)C2=C(N=CS2)C(F)(F)F)C=CC=C1)C(F)(F)F
C21H11F8N5OS
FC(F)C1=CN(N=C1)C1=C(C=C(C=N1)C1=C(NC(=O)C2=C(N=CS2)C(F)(F)F)C=CC=C1)C(F)(F)F
null
N-(2-{6-[4-(difluoromethyl)-1H-pyrazol-1-yl]-5-(trifluoromethyl)pyridin-3-yl}phenyl)-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide
null
null
null
InChI=1S/C17H16ClN5O8S2/c1-2-29-13(25)14(30-12(24)10-3-6-32-9-10)31-17(26)22-5-4-21(16(22)20-23(27)28)8-11-7-19-15(18)33-11/h3,6-7,9,14H,2,4-5,8H2,1H3/b20-16+
BAZIWMQPBAFXLR-CAPFRKAQSA-N
CCOC(=O)C(OC(=O)N1CCN(CC2=CN=C(Cl)S2)\C1=N/[N](=O)=O)OC(=O)C1=CSC=C1
C17H16ClN5O8S2
null
null
ethyl 2-[(2E)-3-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-(nitroimino)imidazolidine-1-carbonyloxy]-2-(thiophene-3-carbonyloxy)acetate
null
null
null
InChI=1S/C20H14F2N2O2S/c1-2-26-19(25)20(21,22)27-18-12-24-10-9-17(18)16-8-7-13(11-23)14-5-3-4-6-15(14)16/h3-10,12H,2H2,1H3
BAZKGMHGGQZFBO-UHFFFAOYSA-N
CCOC(=O)C(F)(F)SC1=CN=CC=C1C1=CC=C(C#N)C2=C1C=CC=C2
C20H14F2N2O2S
null
null
ethyl 2-{[4-(4-cyanonaphthalen-1-yl)pyridin-3-yl]sulfanyl}-2,2-difluoroacetate
null
null
null
InChI=1S/C20H18F4N4O3/c1-9-17(20(22,23)24)10(2)27-28(19(9)30)15-7-16(12(8-25)6-14(15)21)31-11(3)18(29)26-13-4-5-13/h6-7,11,13H,4-5H2,1-3H3,(H,26,29)
BAZKWPZRIDNOAP-UHFFFAOYSA-N
CC(OC1=C(C=C(F)C(=C1)N1N=C(C)C(=C(C)C1=O)C(F)(F)F)C#N)C(=O)NC1CC1
C20H18F4N4O3
null
null
2-{2-cyano-5-[3,5-dimethyl-6-oxo-4-(trifluoromethyl)-1,6-dihydropyridazin-1-yl]-4-fluorophenoxy}-N-cyclopropylpropanamide
null
null
null
InChI=1S/C18H22/c1-3-13-15-9-5-7-11-17(15)14(4-2)18-12-8-6-10-16(13)18/h5-9,11,13-14H,3-4,10,12H2,1-2H3/t13-,14-/m1/s1
BAZLIFBQQDYGFV-ZIAGYGMSSA-N
CC[C@H]1C2=C(CC=CC2)[C@H](CC)C2=CC=CC=C12
C18H22
CCC1C2=C(CC=CC2)C(CC)C2=CC=CC=C12
null
(9S,10S)-9,10-diethyl-1,4,9,10-tetrahydroanthracene
null
null
null
InChI=1S/C12H12FN3O2/c1-18-6-2-3-7(9(13)4-6)10-5-8(12(15)17)11(14)16-10/h2-5,16H,14H2,1H3,(H2,15,17)
BAZNJAWHARGMGS-UHFFFAOYSA-N
COC1=CC(=C(C=C1)C2=CC(=C(N2)N)C(=O)N)F
C12H12FN3O2
COC1=CC(=C(C=C1)C2=CC(=C(N2)N)C(=O)N)F
2-amino-5-(2-fluoro-4-methoxyphenyl)-1H-pyrrole-3-carboxamide
2-amino-5-(2-fluoro-4-methoxyphenyl)-1H-pyrrole-3-carboxamide
{"intermediateNodes":[],"alternativeParents":["CHEMONTID:0002556","CHEMONTID:0004742","CHEMONTID:0000138","CHEMONTID:0004113","CHEMONTID:0000128","CHEMONTID:0001100","CHEMONTID:0001031","CHEMONTID:0003890","CHEMONTID:0004144","CHEMONTID:0001662","CHEMONTID:0000347","CHEMONTID:0004139","CHEMONTID:0004150","CHEMONTID:000...
{"ep":1}
null
InChI=1S/C20H30N8O7/c21-7-16(30)26-13(6-11-8-23-10-25-11)20(35)28-5-1-2-14(28)19(34)27-12(3-4-15(22)29)18(33)24-9-17(31)32/h8,10,12-14H,1-7,9,21H2,(H2,22,29)(H,23,25)(H,24,33)(H,26,30)(H,27,34)(H,31,32)/t12-,13-,14-/m0/s1
BAZQOPFLDBXTPX-IHRRRGAJSA-N
NCC(=O)N[C@@H](CC1=CN=CN1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)NCC(O)=O
C20H30N8O7
null
null
2-[(2S)-2-{[(2S)-1-[(2S)-2-(2-aminoacetamido)-3-(1H-imidazol-5-yl)propanoyl]pyrrolidin-2-yl]formamido}-4-carbamoylbutanamido]acetic acid
null
null
null
InChI=1S/C18H32N3O2P/c1-18(2,3)17(22)16-15-11-9-8-10-14(15)12-13-21(16)24(23,19(4)5)20(6)7/h8-11,16-17,22H,12-13H2,1-7H3
BAZQXULWXCUIKD-UHFFFAOYSA-N
CN(C)[P](=O)(N(C)C)N1CCC2=CC=CC=C2C1C(O)C(C)(C)C
C18H32N3O2P
CC(C)(C)C(C1C2=CC=CC=C2CCN1P(=O)(N(C)C)N(C)C)O
1-[2-[bis(dimethylamino)phosphoryl]-3,4-dihydro-1H-isoquinolin-1-yl]-2,2-dimethylpropan-1-ol
1-{2-[bis(dimethylamino)phosphoryl]-1,2,3,4-tetrahydroisoquinolin-1-yl}-2,2-dimethylpropan-1-ol
{"alternativeParents":["CHEMONTID:0001204","CHEMONTID:0002448","CHEMONTID:0001661","CHEMONTID:0004139","CHEMONTID:0004557","CHEMONTID:0000278","CHEMONTID:0003940","CHEMONTID:0004150"],"directParent":"CHEMONTID:0002955","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecularFramework":"Aromatic heteropolycyclic ...
null
null
InChI=1S/C24H21NO/c1-25-23-15-14-18-10-5-6-12-20(18)22(23)16-19-11-7-13-21(24(19)26)17-8-3-2-4-9-17/h2-15,25-26H,16H2,1H3
BAZRGWJUIIKOJM-UHFFFAOYSA-N
CNC1=C(CC2=C(O)C(=CC=C2)C2=CC=CC=C2)C2=C(C=CC=C2)C=C1
C24H21NO
CNC1=C(CC2=C(O)C(=CC=C2)C2=CC=CC=C2)C2=C(C=CC=C2)C=C1
null
3-{[2-(methylamino)naphthalen-1-yl]methyl}-[1,1'-biphenyl]-2-ol
null
null
null
InChI=1S/C23H25N5O3S2/c1-5-15-10-11-16(20(12-15)30-4)22-24-21(14-33-22)32-13-17-18(8-7-9-19(17)31-6-2)28-23(29)27(3)25-26-28/h7-12,14H,5-6,13H2,1-4H3
BAZUQUUOHNCISY-UHFFFAOYSA-N
CCOC1=CC=CC(N2N=NN(C)C2=O)=C1CSC1=CSC(=N1)C1=C(OC)C=C(CC)C=C1
C23H25N5O3S2
null
null
1-[3-ethoxy-2-({[2-(4-ethyl-2-methoxyphenyl)-1,3-thiazol-4-yl]sulfanyl}methyl)phenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C23H21F5N2O3/c24-16-6-7-17(20(26)19(16)25)30-22(32)18-15(8-9-29-21(18)31)23(27,28)13-2-1-3-14(10-13)33-11-12-4-5-12/h1-3,6-7,10,12,15,18H,4-5,8-9,11H2,(H,29,31)(H,30,32)
BAZVCWNEFUXDSK-UHFFFAOYSA-N
FC1=C(F)C(F)=C(NC(=O)C2C(CCNC2=O)C(F)(F)C2=CC(OCC3CC3)=CC=C2)C=C1
C23H21F5N2O3
null
null
4-{[3-(cyclopropylmethoxy)phenyl]difluoromethyl}-2-oxo-N-(2,3,4-trifluorophenyl)piperidine-3-carboxamide
null
null
null
InChI=1S/C13H18N2O3/c1-12(2)13(3,17)15(11(16)18-12)14-9-10-7-5-4-6-8-10/h4-8,14,17H,9H2,1-3H3
BAZYFLPHFHKBOS-UHFFFAOYSA-N
CC1(C)OC(=O)N(NCC2=CC=CC=C2)C1(C)O
C13H18N2O3
CC1(C)OC(=O)N(NCc2ccccc2)C1(C)O
3-(benzylamino)-4-hydroxy-4,5,5-trimethyl-1,3-oxazolidin-2-one
3-(benzylamino)-4-hydroxy-4,5,5-trimethyl-1,3-oxazolidin-2-one
{"alternativeParents":["CHEMONTID:0002279","CHEMONTID:0004140","CHEMONTID:0004139","CHEMONTID:0002460","CHEMONTID:0004557","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0001831"],"directParent":"CHEMONTID:0000196","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecularFramework":"Aromatic heteromonocyclic ...
null
null
InChI=1S/C11H15NO4/c1-4-16-10(14)11(15,8(2)13)9-6-5-7-12(9)3/h5-7,15H,4H2,1-3H3
BAZYLJZURLRESJ-UHFFFAOYSA-N
CCOC(=O)C(O)(C(C)=O)C1=CC=CN1C
C11H15NO4
null
null
ethyl 2-hydroxy-2-(1-methyl-1H-pyrrol-2-yl)-3-oxobutanoate
null
null
null