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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
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patent_count
stringlengths
8
804
⌀
compound_name
stringclasses
485 values
InChI=1S/C9H6BrNO2/c10-4-5-2-1-3-6-7(5)11-9(13)8(6)12/h1-3H,4H2,(H,11,12,13)
BMMKRMHZRIKHNR-UHFFFAOYSA-N
C1=CC(=C2C(=C1)C(=O)C(=O)N2)CBr
C9H6BrNO2
C1=CC(=C2C(=C1)C(=O)C(=O)N2)CBr
7-(bromomethyl)-1H-indole-2,3-dione
7-(bromomethyl)-2,3-dihydro-1H-indole-2,3-dione
{"alternativeParents":["CHEMONTID:0003670","CHEMONTID:0002448","CHEMONTID:0003890","CHEMONTID:0001663","CHEMONTID:0000160","CHEMONTID:0004139","CHEMONTID:0000278","CHEMONTID:0001515","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0001025"],"directParent":"CHEMONTID:0001146","intermediateNodes":[],"kingdom":"CHEMONT...
{"us":3}
null
InChI=1S/C95H152N30O29S2/c1-45(2)34-60(115-77(138)57(20-13-31-105-94(100)101)113-90(151)74(48(7)129)124-85(146)65(42-128)118-75(136)53(97)40-126)80(141)117-63(37-71(134)135)83(144)122-72(46(3)4)89(150)121-67(44-156)86(147)110-55(18-10-11-29-96)76(137)108-39-69(131)109-62(36-50-38-107-54-17-9-8-16-52(50)54)81(142)111-58...
BMMLPIXJPZYJCN-IRDTWWEUSA-N
CC(C)C[C@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@@H](N)CO)[C@@H](C)O)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CS)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CC1=CNC2=CC=CC=C12)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CS)C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)N[C@@H](C(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H]...
C95H152N30O29S2
null
null
(4S)-4-[(2S)-2-{2-[(2S)-6-amino-2-[(2R)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S,3R)-2-[(2S)-2-[(2S)-2-amino-3-hydroxypropanamido]-3-hydroxypropanamido]-3-hydroxybutanamido]-5-carbamimidamidopentanamido]-4-methylpentanamido]-3-carboxypropanamido]-3-methylbutanamido]-3-sulfanylpropanamido]hexanamido]acetamido}-3-(1H-indol...
null
null
null
InChI=1S/C15H8ClF7IN3O4S/c16-8-5-25-6-9(24)11(8)26-27-12(28)7-3-1-2-4-10(7)31-32(29,30)15(22,23)13(17,18)14(19,20)21/h1-6H,(H,25,26)(H,27,28)
BMMNNGISPHEGHN-UHFFFAOYSA-N
FC(F)(F)C(F)(F)C(F)(F)[S](=O)(=O)OC1=C(C=CC=C1)C(=O)NNC1=C(I)C=NC=C1Cl
C15H8ClF7IN3O4S
null
null
2-[N'-(3-chloro-5-iodopyridin-4-yl)hydrazinecarbonyl]phenyl 1,1,2,2,3,3,3-heptafluoropropane-1-sulfonate
null
null
null
InChI=1S/C16H14N2O2/c17-16(14-9-5-2-6-10-14)18-20-15(19)12-11-13-7-3-1-4-8-13/h1-12H,(H2,17,18)
BMMPZWHPWPTZSM-UHFFFAOYSA-N
C1=CC=C(C=C1)C=CC(=O)O/N=C(/C2=CC=CC=C2)\N
C16H14N2O2
C1=CC=C(C=C1)C=CC(=O)ON=C(C2=CC=CC=C2)N
[(Z)-[amino(phenyl)methylidene]amino] 3-phenylprop-2-enoate
phenylmethanimidamido 3-phenylprop-2-enoate
{"alternativeParents":["CHEMONTID:0000037","CHEMONTID:0001166","CHEMONTID:0001137","CHEMONTID:0000007","CHEMONTID:0004557","CHEMONTID:0003865","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0001831"],"directParent":"CHEMONTID:0000476","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecularFramework":"Aromat...
null
null
InChI=1S/C16H20F6N2O/c1-14(2,3)12(23)13(25)24(4)8-9-5-10(15(17,18)19)7-11(6-9)16(20,21)22/h5-7,12H,8,23H2,1-4H3/t12-/m1/s1
BMMRMVHWGBNYJX-GFCCVEGCSA-N
CN(CC1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F)C(=O)[C@@H](N)C(C)(C)C
C16H20F6N2O
null
null
(2S)-2-amino-N-{[3,5-bis(trifluoromethyl)phenyl]methyl}-N,3,3-trimethylbutanamide
null
null
null
InChI=1S/C15H18F5/c1-14(2,3)13(15(4,5)6)7-8(16)10(18)12(20)11(19)9(7)17/h1-6H3
BMMRNJMIGYCMOP-UHFFFAOYSA-N
CC(C)(C)[C](C1=C(F)C(F)=C(F)C(F)=C1F)C(C)(C)C
C15H18F5
null
null
2,2,4,4-tetramethyl-3-(2,3,4,5,6-pentafluorophenyl)pentan-3-yl
null
null
null
InChI=1S/C6H5FN4OS/c1-12-5-8-2-3(7)4-9-10-6(13)11(4)5/h2H,1H3,(H,10,13)
BMMSPZWKTCWKBD-UHFFFAOYSA-N
COC1=NC=C(F)C2=NNC(=S)N12
C6H5FN4OS
COC1=NC=C(C2=NNC(=S)N21)F
8-fluoro-5-methoxy-2H-[1,2,4]triazolo[4,3-c]pyrimidine-3-thione
8-fluoro-5-methoxy-2H,3H-[1,2,4]triazolo[4,3-c]pyrimidine-3-thione
{"intermediateNodes":[],"alternativeParents":["CHEMONTID:0001893","CHEMONTID:0000128","CHEMONTID:0001031","CHEMONTID:0000099","CHEMONTID:0004144","CHEMONTID:0004139","CHEMONTID:0000004","CHEMONTID:0000278","CHEMONTID:0001517","CHEMONTID:0004150"],"substituents":["Triazolopyrimidine","Alkyl aryl ether","Halopyrimidine",...
{"fi":1,"jp":4,"wo":3,"cn":2,"ep":3,"ca":3,"us":4}
null
InChI=1S/C33H31F2N5O3/c1-4-23-9-7-10-24(18-23)20-43-36-31(25-12-8-13-27(19-25)32(34)35)26-15-16-30(22(2)17-26)42-21-28-11-5-6-14-29(28)40-33(41)39(3)37-38-40/h5-19,32H,4,20-21H2,1-3H3
BMMUNPNRIQVRLQ-UHFFFAOYSA-N
CCC1=CC=CC(CON=C(C2=CC(=CC=C2)C(F)F)C2=CC(C)=C(OCC3=C(C=CC=C3)N3N=NN(C)C3=O)C=C2)=C1
C33H31F2N5O3
null
null
1-{2-[(4-{[3-(difluoromethyl)phenyl]({[(3-ethylphenyl)methoxy]imino})methyl}-2-methylphenoxy)methyl]phenyl}-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C17H13N3O2S/c18-12-20(23(21,22)15-10-8-14(19)9-11-15)17-7-3-5-13-4-1-2-6-16(13)17/h1-11H,19H2
BMMVMUPETOYGLV-UHFFFAOYSA-N
NC1=CC=C(C=C1)[S](=O)(=O)N(C#N)C1=CC=CC2=C1C=CC=C2
C17H13N3O2S
null
null
4-amino-N-cyano-N-(naphthalen-1-yl)benzene-1-sulfonamide
null
null
null
InChI=1S/C10H19NO2.C6H3N3O7/c12-8-4-5-10(13)9-11-6-2-1-3-7-11;10-6-4(8(13)14)1-3(7(11)12)2-5(6)9(15)16/h12H,1-9H2;1-2,10H
BMMYYEBYYLRPLA-UHFFFAOYSA-N
OCCCC(=O)CN1CCCCC1.OC1=C(C=C(C=C1[N](=O)=O)[N](=O)=O)[N](=O)=O
C16H22N4O9
OCCCC(=O)CN1CCCCC1.OC1=C(C=C(C=C1N(=O)=O)N(=O)=O)N(=O)=O
null
2,4,6-trinitrophenol; 5-hydroxy-1-(piperidin-1-yl)pentan-2-one
null
null
null
InChI=1S/C24H25F3N6O3/c1-5-7-16-8-6-9-19(33-23(34)31(3)29-30-33)17(16)13-36-21-10-15(2)20(11-18(21)24(25,26)27)32-12-22(35-4)28-14-32/h6,8-12,14H,5,7,13H2,1-4H3
BMNBBGMSZGHGLV-UHFFFAOYSA-N
CCCC1=CC=CC(N2N=NN(C)C2=O)=C1COC1=C(C=C(N2C=NC(OC)=C2)C(C)=C1)C(F)(F)F
C24H25F3N6O3
null
null
1-(2-{[4-(4-methoxy-1H-imidazol-1-yl)-5-methyl-2-(trifluoromethyl)phenoxy]methyl}-3-propylphenyl)-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C23H50O4Si2/c1-19(24)15-16-20(25)13-12-14-21(27-29(10,11)23(5,6)7)17-18-26-28(8,9)22(2,3)4/h19,21,24H,12-18H2,1-11H3/t19-,21+/m1/s1
BMNFFBLLNAGSMD-CTNGQTDRSA-N
C[C@H](CCC(=O)CCC[C@@H](CCO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O
C23H50O4Si2
CC(CCC(=O)CCCC(CCO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O
(2R,9S)-9,11-bis[[tert-butyl(dimethyl)silyl]oxy]-2-hydroxyundecan-5-one
(2R,9S)-9,11-bis[(tert-butyldimethylsilyl)oxy]-2-hydroxyundecan-5-one
{"alternativeParents":["CHEMONTID:0003200","CHEMONTID:0001661","CHEMONTID:0000118","CHEMONTID:0003998","CHEMONTID:0003940","CHEMONTID:0004150"],"directParent":"CHEMONTID:0004479","intermediateNodes":["CHEMONTID:0004445"],"kingdom":"CHEMONTID:0000000","molecularFramework":"Aliphatic acyclic compounds","subclass":"CHEMON...
null
null
InChI=1S/C19H22N4O5S/c1-12-3-5-15(24)17(18(12)25)19(26)13-4-6-16(23-11-20-10-21-23)22-14(13)9-28-7-8-29(2)27/h4,6,10-12,24H,3,5,7-9H2,1-2H3
BMNIONOIAQJVOG-UHFFFAOYSA-N
CC1CCC(O)=C(C(=O)C2=C(COCC[S](C)=O)N=C(C=C2)N2C=NC=N2)C1=O
C19H22N4O5S
null
null
3-hydroxy-2-{2-[(2-methanesulfinylethoxy)methyl]-6-(1H-1,2,4-triazol-1-yl)pyridine-3-carbonyl}-6-methylcyclohex-2-en-1-one
null
null
null
InChI=1S/C19H24N2O.C2HBr3O2/c1-19(2,3)18-20-16(17(22)21(18)4)12-14-10-7-9-13-8-5-6-11-15(13)14;3-2(4,5)1(6)7/h5-11,16,18,20H,12H2,1-4H3;(H,6,7)/t16-,18-;/m1./s1
BMNLAOZGRRGFPP-PHJLCXHGSA-N
OC(=O)C(Br)(Br)Br.CN1[C@@H](N[C@H](CC2=CC=CC3=C2C=CC=C3)C1=O)C(C)(C)C
C21H25Br3N2O3
OC(=O)C(Br)(Br)Br.CN1C(NC(CC2=CC=CC3=C2C=CC=C3)C1=O)C(C)(C)C
(2R,5R)-2-tert-butyl-3-methyl-5-(naphthalen-1-ylmethyl)imidazolidin-4-one;2,2,2-tribromoacetic acid
(2R,5R)-2-tert-butyl-3-methyl-5-[(naphthalen-1-yl)methyl]imidazolidin-4-one; tribromoacetic acid
{"alternativeParents":["CHEMONTID:0000060","CHEMONTID:0001149","CHEMONTID:0001664","CHEMONTID:0003000","CHEMONTID:0002452","CHEMONTID:0000160","CHEMONTID:0002451","CHEMONTID:0001137","CHEMONTID:0001205","CHEMONTID:0004139","CHEMONTID:0001515","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0001831","CHEMONTID:000102...
null
null
InChI=1S/C28Cl2F9N11/c29-15-17(31)16(30)19(33)22(18(15)32)50-20(7(1-40)2-41)11(9(5-44)13-23(34)46-27(38)47-24(13)35)12(21(50)8(3-42)4-43)10(6-45)14-25(36)48-28(39)49-26(14)37
BMNNEILGKBAJPP-UHFFFAOYSA-N
FC1=NC(F)=C(C(C#N)=C2C(N(C(=C(C#N)C#N)C2=C(C#N)C2=C(F)N=C(F)N=C2F)C2=C(F)C(Cl)=C(F)C(Cl)=C2F)=C(C#N)C#N)C(F)=N1
C28Cl2F9N11
null
null
2-{3,4-bis[cyano(2,4,6-trifluoropyrimidin-5-yl)methylidene]-1-(3,5-dichloro-2,4,6-trifluorophenyl)-5-(dicyanomethylidene)pyrrolidin-2-ylidene}propanedinitrile
null
null
null
InChI=1S/C77H127N27O22/c1-34(2)30-51(71(122)99-50(74(125)126)22-17-29-88-77(84)85)100-67(118)49(24-26-55(106)107)97-63(114)41(11)93-70(121)53(32-56(108)109)102-65(116)46(20-15-27-86-75(80)81)95-62(113)40(10)91-60(111)38(8)92-69(120)52(31-43-33-89-45-19-14-13-18-44(43)45)101-66(117)47(21-16-28-87-76(82)83)98-73(124)58(3...
BMNPMIJNRMEQLO-PCYLJBKKSA-N
CC(C)C[C@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](C)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CC1=CNC2=CC=CC=C12)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](C)N)C(C)C)C(C)C)C(=O)N[C@@H](CCCNC(N)=N)C(O)=O
C77H127N27O22
null
null
(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-aminopropanamido]propanamido]-4-carbamoylbutanamido]-3-methylbutanamido]propanamido]-3-methylbutanamido]-5-carbamimidamidopentanamido]-3-(1H-indol-3-yl)propanamido]propanamido]propanamido]-5-ca...
null
null
null
InChI=1S/C16H21N3O2/c1-16(7-8-16)13-6-5-12(15(21)18-13)14(20)17-11-19-9-3-2-4-10-19/h5-6,11H,2-4,7-10H2,1H3,(H,18,21)
BMNSKDHMFYCNNA-UHFFFAOYSA-N
CC1(CC1)C1=CC=C(C(=O)N=CN2CCCCC2)C(=O)N1
C16H21N3O2
null
null
6-(1-methylcyclopropyl)-2-oxo-N-[(piperidin-1-yl)methylidene]-1,2-dihydropyridine-3-carboxamide
null
null
null
InChI=1S/C24H32N4O2/c25-11-10-24(16-27(17-24)23(29)22-7-4-14-30-22)28-12-8-19(9-13-28)26-21-15-20(21)18-5-2-1-3-6-18/h1-3,5-6,19-22,26H,4,7-10,12-17H2/t20-,21+,22+/m0/s1
BMNSVVYABBFIOM-BHDDXSALSA-N
O=C([C@H]1CCCO1)N1CC(CC#N)(C1)N1CCC(CC1)N[C@@H]1C[C@H]1C1=CC=CC=C1
C24H32N4O2
O=C(C1CCCO1)N1CC(CC#N)(C1)N1CCC(CC1)NC1CC1C1=CC=CC=C1
2-[1-[(2R)-oxolane-2-carbonyl]-3-[4-[[(1R,2S)-2-phenylcyclopropyl]amino]piperidin-1-yl]azetidin-3-yl]acetonitrile
2-{1-[(2R)-oxolane-2-carbonyl]-3-(4-{[(1R,2S)-2-phenylcyclopropyl]amino}piperidin-1-yl)azetidin-3-yl}acetonitrile
null
{"us":2}
null
InChI=1S/C18H12ClF4N5O/c19-15-9(5-24)16(25)28-17(27-15)26-14(7-1-2-7)10-6-29-12-4-8(18(21,22)23)3-11(20)13(10)12/h3-4,6-7,14H,1-2H2,(H3,25,26,27,28)
BMNSZFURNLFDOP-UHFFFAOYSA-N
NC1=C(C#N)C(Cl)=NC(NC(C2CC2)C2=COC3=CC(=CC(F)=C23)C(F)(F)F)=N1
C18H12ClF4N5O
null
null
4-amino-6-chloro-2-({cyclopropyl[4-fluoro-6-(trifluoromethyl)-1-benzofuran-3-yl]methyl}amino)pyrimidine-5-carbonitrile
null
null
null
InChI=1S/C22H17ClF4N4O3S/c1-11-10-35-20(19(11)33-3)12-7-14(22(25,26)27)18(8-16(12)24)34-9-13-15(23)5-4-6-17(13)31-21(32)30(2)28-29-31/h4-8,10H,9H2,1-3H3
BMNUDEDJCHHXNU-UHFFFAOYSA-N
COC1=C(SC=C1C)C1=CC(=C(OCC2=C(C=CC=C2Cl)N2N=NN(C)C2=O)C=C1F)C(F)(F)F
C22H17ClF4N4O3S
null
null
1-(3-chloro-2-{[5-fluoro-4-(3-methoxy-4-methylthiophen-2-yl)-2-(trifluoromethyl)phenoxy]methyl}phenyl)-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C18H23F3N4O3/c1-3-4-5-6-8-23-17(26)27-12(2)10-15-24-16(28-25-15)13-11-22-9-7-14(13)18(19,20)21/h7,9,11-12H,3-6,8,10H2,1-2H3,(H,23,26)
BMNXTKGWPTZMEN-UHFFFAOYSA-N
CCCCCCNC(=O)OC(C)CC1=NOC(=N1)C1=CN=CC=C1C(F)(F)F
C18H23F3N4O3
CCCCCCNC(=O)OC(C)CC1=NOC(=N1)C1=CN=CC=C1C(F)(F)F
null
1-{5-[4-(trifluoromethyl)pyridin-3-yl]-1,2,4-oxadiazol-3-yl}propan-2-yl N-hexylcarbamate
null
null
null
InChI=1S/C21H20BrN3OS/c1-2-27-19-11-14-5-6-16(22)9-15(14)10-18(19)24-8-7-20-23-17(13-3-4-13)12-25(20)21(24)26/h5-6,9-13H,2-4,7-8H2,1H3
BMOFUQQUOQIYMF-UHFFFAOYSA-N
CCSC1=CC2=C(C=C(Br)C=C2)C=C1N1CCC2=NC(=CN2C1=O)C1CC1
C21H20BrN3OS
null
null
6-[7-bromo-3-(ethylsulfanyl)naphthalen-2-yl]-2-cyclopropyl-5H,6H,7H,8H-imidazo[1,2-c]pyrimidin-5-one
null
null
null
InChI=1S/C25H18Cl2F3N5O5/c1-14(36)34(32-23(37)12-19-4-2-3-7-31-19)22-8-15(5-6-21(22)35(38)39)20-13-24(40-33-20,25(28,29)30)16-9-17(26)11-18(27)10-16/h2-11H,12-13H2,1H3,(H,32,37)
BMOFXYQOZUIELP-UHFFFAOYSA-N
CC(=O)N(NC(=O)CC1=CC=CC=N1)C1=C(C=CC(=C1)C1=NOC(C1)(C1=CC(Cl)=CC(Cl)=C1)C(F)(F)F)[N](=O)=O
C25H18Cl2F3N5O5
CC(=O)N(NC(=O)CC1=CC=CC=N1)C1=C(C=CC(=C1)C1=NOC(C1)(C1=CC(Cl)=CC(Cl)=C1)C(F)(F)F)N(=O)=O
null
N-{5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4,5-dihydro-1,2-oxazol-3-yl]-2-nitrophenyl}-N'-[2-(pyridin-2-yl)acetyl]acetohydrazide
null
null
null
InChI=1S/C27H37ClN2O2/c28-25-13-11-24(12-14-25)27(23-7-3-1-4-8-23)32-22-20-30-17-15-29(16-18-30)19-21-31-26-9-5-2-6-10-26/h1,3-4,7-8,11-14,26-27H,2,5-6,9-10,15-22H2
BMOIJDPZLWIBNR-UHFFFAOYSA-N
ClC1=CC=C(C=C1)C(OCCN1CCN(CCOC2CCCCC2)CC1)C1=CC=CC=C1
C27H37ClN2O2
null
null
1-{2-[(4-chlorophenyl)(phenyl)methoxy]ethyl}-4-[2-(cyclohexyloxy)ethyl]piperazine
null
null
null
InChI=1S/C13H6F2N6OS/c1-6-20-12(21-23-6)10-11(9(15)8(14)5-17-10)22-13-18-3-7(2-16)4-19-13/h3-5H,1H3
BMOJXMIANHWBMK-UHFFFAOYSA-N
CC1=NC(=NS1)C1=C(OC2=NC=C(C=N2)C#N)C(F)=C(F)C=N1
C13H6F2N6OS
null
null
2-{[4,5-difluoro-2-(5-methyl-1,2,4-thiadiazol-3-yl)pyridin-3-yl]oxy}pyrimidine-5-carbonitrile
null
null
null
InChI=1S/C39H42N4O5S/c1-5-41-30-17-11-9-15-27(30)38(34(41)45)29(33(44)43-32-21-26-19-20-37(32,36(26,2)3)24-49(43,47)48)23-40(4)39(38)28-16-10-12-18-31(28)42(35(39)46)22-25-13-7-6-8-14-25/h6-18,26,29,32H,5,19-24H2,1-4H3/t26-,29-,32-,37-,38+,39-/m1/s1
BMOMGDWILHRWAW-NVAPIFRFSA-N
[H][C@@]12CC[C@]3(C[S](=O)(=O)N(C(=O)[C@H]4CN(C)[C@]5(C(=O)N(CC6=CC=CC=C6)C6=CC=CC=C56)[C@]44C(=O)N(CC)C5=CC=CC=C45)[C@]3([H])C1)C2(C)C
C39H42N4O5S
null
null
(3S,3'S,4'R)-1-benzyl-4'-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ⁶-thia-4-azatricyclo[5.2.1.0¹,⁵]decane-4-carbonyl]-1''-ethyl-1'-methyl-1,1'',2,2''-tetrahydrodispiro[indole-3,2'-pyrrolidine-3',3''-indole]-2,2''-dione
null
null
null
InChI=1S/C20H12F4N4O2S2/c1-31-15-7-11(14-6-5-12(21)9-25-14)8-26-18(15)28-10-27-17-13(19(28)29)3-2-4-16(17)32(30)20(22,23)24/h2-10H,1H3
BMOOLNOWKAKUBS-UHFFFAOYSA-N
CSC1=C(N=CC(=C1)C1=CC=C(F)C=N1)N1C=NC2=C(C=CC=C2C1=O)[S](=O)C(F)(F)F
C20H12F4N4O2S2
CSC1=C(N=CC(=C1)C1=CC=C(F)C=N1)N1C=NC2=C(C=CC=C2C1=O)S(=O)C(F)(F)F
null
3-[5-fluoro-5'-(methylsulfanyl)-[2,3'-bipyridin]-6'-yl]-8-trifluoromethanesulfinyl-3,4-dihydroquinazolin-4-one
null
null
null
InChI=1S/C30H34N2O9/c1-28(2,3)41-27(36)31-21(26(35)40-17-18-10-7-6-8-11-18)16-29(37)19-12-9-13-22(38-4)24(19)32-23(33)15-14-20(25(34)39-5)30(29,31)32/h6-13,20-21,37H,14-17H2,1-5H3/t20-,21-,29+,30+/m1/s1
BMORFUHOTGHECG-YFGXVBGTSA-N
COC(=O)[C@H]1CCC(=O)N2C3=C(OC)C=CC=C3[C@@]3(O)C[C@@H](N(C(=O)OC(C)(C)C)[C@@]123)C(=O)OCC1=CC=CC=C1
C30H34N2O9
CC(C)(C)OC(=O)N1C(CC2(C13C(CCC(=O)N3C4=C2C=CC=C4OC)C(=O)OC)O)C(=O)OCC5=CC=CC=C5
null
3-benzyl 2-tert-butyl 16-methyl (1R,3R,5S,16S)-5-hydroxy-10-methoxy-13-oxo-2,12-diazatetracyclo[10.4.0.0¹,⁵.0⁶,¹¹]hexadeca-6,8,10-triene-2,3,16-tricarboxylate
null
null
null
InChI=1S/C18H16BrNO2/c1-2-18(13-12-17(21)22,14-8-10-15(19)11-9-14)20-16-6-4-3-5-7-16/h1,3-11,20H,12-13H2,(H,21,22)/t18-/m0/s1
BMOROPNUFMYOAJ-SFHVURJKSA-N
OC(=O)CC[C@@](NC1=CC=CC=C1)(C#C)C1=CC=C(Br)C=C1
C18H16BrNO2
null
null
(4R)-4-(4-bromophenyl)-4-(phenylamino)hex-5-ynoic acid
null
null
null
InChI=1S/C28H29N7O3/c1-6-18-7-20-12-29-28(32-27(20)25(8-18)37-5)31-22-9-19(21-13-30-34(4)14-21)10-23(11-22)38-24-15-35(16-24)26(36)17-33(2)3/h1,7-14,24H,15-17H2,2-5H3,(H,29,31,32)
BMOTZBPUBAITHL-UHFFFAOYSA-N
COC1=CC(=CC2=C1N=C(NC1=CC(=CC(OC3CN(C3)C(=O)CN(C)C)=C1)C1=CN(C)N=C1)N=C2)C#C
C28H29N7O3
CN1C=C(C=N1)C2=CC(=CC(=C2)OC3CN(C3)C(=O)CN(C)C)NC4=NC=C5C=C(C=C(C5=N4)OC)C#C
2-(dimethylamino)-1-[3-[3-[(6-ethynyl-8-methoxyquinazolin-2-yl)amino]-5-(1-methylpyrazol-4-yl)phenoxy]azetidin-1-yl]ethanone
2-(dimethylamino)-1-(3-{3-[(6-ethynyl-8-methoxyquinazolin-2-yl)amino]-5-(1-methyl-1H-pyrazol-4-yl)phenoxy}azetidin-1-yl)ethan-1-one
{"alternativeParents":["CHEMONTID:0002314","CHEMONTID:0000060","CHEMONTID:0000284","CHEMONTID:0000138","CHEMONTID:0004742","CHEMONTID:0000128","CHEMONTID:0001262","CHEMONTID:0004144","CHEMONTID:0001664","CHEMONTID:0000102","CHEMONTID:0002239","CHEMONTID:0004139","CHEMONTID:0004478","CHEMONTID:0002451","CHEMONTID:000394...
{"us":1}
null
InChI=1S/C23H19BrN2O/c1-17-23(19-8-4-2-5-9-19,16-18-12-14-20(24)15-13-18)22(27)26(25-17)21-10-6-3-7-11-21/h2-15H,16H2,1H3
BMOWCKYMUXDGGU-UHFFFAOYSA-N
CC1=NN(C(=O)C1(CC1=CC=C(Br)C=C1)C1=CC=CC=C1)C1=CC=CC=C1
C23H19BrN2O
null
null
4-[(4-bromophenyl)methyl]-3-methyl-1,4-diphenyl-4,5-dihydro-1H-pyrazol-5-one
null
null
null
InChI=1S/C20H15ClF4N6O3S/c1-3-10-4-11(22)5-16(31-19(32)30(2)28-29-31)13(10)8-33-18-27-15(9-35-18)17-14(21)6-12(7-26-17)34-20(23,24)25/h4-7,9H,3,8H2,1-2H3
BMOZCXAZWQDTCW-UHFFFAOYSA-N
CCC1=CC(F)=CC(N2N=NN(C)C2=O)=C1COC1=NC(=CS1)C1=C(Cl)C=C(OC(F)(F)F)C=N1
C20H15ClF4N6O3S
null
null
1-{2-[({4-[3-chloro-5-(trifluoromethoxy)pyridin-2-yl]-1,3-thiazol-2-yl}oxy)methyl]-3-ethyl-5-fluorophenyl}-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C17H27N/c1-2-3-12-17(18-13-8-5-9-14-18)15-16-10-6-4-7-11-16/h4,6-7,10-11,17H,2-3,5,8-9,12-15H2,1H3
BMPDBJSIWOKYAN-UHFFFAOYSA-N
CCCCC(CC1=CC=CC=C1)N2CCCCC2
C17H27N
CCCCC(CC1=CC=CC=C1)N2CCCCC2
1-(1-phenylhexan-2-yl)piperidine
1-(1-phenylhexan-2-yl)piperidine
null
{"de":1,"gb":1}
null
InChI=1S/C23H23F5N6O3S/c1-3-38(36,37)20-18(30-17-10-9-15(31-34(17)20)13-7-5-4-6-8-13)14-11-33-12-16(22(24,25)23(26,27)28)29-21(33)32(2)19(14)35/h9-13H,3-8H2,1-2H3
BMPDYLVVYAYAAJ-UHFFFAOYSA-N
CC[S](=O)(=O)C1=C(N=C2C=CC(=NN12)C1CCCCC1)C1=CN2C=C(N=C2N(C)C1=O)C(F)(F)C(F)(F)F
C23H23F5N6O3S
null
null
6-[6-cyclohexyl-3-(ethanesulfonyl)imidazo[1,2-b]pyridazin-2-yl]-8-methyl-2-(1,1,2,2,2-pentafluoroethyl)-7H,8H-imidazo[1,2-a]pyrimidin-7-one
null
null
null
InChI=1S/C26H24Cl2N2O3S/c1-17-12-19(16-30-18(17)2)24(15-29)23(22-9-8-20(27)13-25(22)28)14-26(31)33-10-11-34(32)21-6-4-3-5-7-21/h3-9,12-13,16,23-24H,10-11,14H2,1-2H3/t23-,24-,34?/m0/s1
BMPHLIOWCOQHLT-DSETXQTNSA-N
CC1=CC(=CN=C1C)[C@H](C#N)[C@@H](CC(=O)OCC[S](=O)C1=CC=CC=C1)C1=C(Cl)C=C(Cl)C=C1
C26H24Cl2N2O3S
null
null
2-(benzenesulfinyl)ethyl (3R,4R)-4-cyano-3-(2,4-dichlorophenyl)-4-(5,6-dimethylpyridin-3-yl)butanoate
null
null
null
InChI=1S/C18H20F3N3O/c1-12-8-13(2)10-14(9-12)11-24(23(3)4)17(25)16-15(18(19,20)21)6-5-7-22-16/h5-10H,11H2,1-4H3
BMPJTQZTVSWLFL-UHFFFAOYSA-N
CN(C)N(CC1=CC(C)=CC(C)=C1)C(=O)C1=C(C=CC=N1)C(F)(F)F
C18H20F3N3O
null
null
N-[(3,5-dimethylphenyl)methyl]-N',N'-dimethyl-3-(trifluoromethyl)pyridine-2-carbohydrazide
null
null
null
InChI=1S/C20H22N4O/c21-19(12-18-13-22-14-24-18)20(25)23-11-10-15-6-8-17(9-7-15)16-4-2-1-3-5-16/h1-9,13-14,19H,10-12,21H2,(H,22,24)(H,23,25)/t19-/m1/s1
BMPKZEWBYFPQSA-LJQANCHMSA-N
C1=CC=C(C=C1)C2=CC=C(C=C2)CCNC(=O)[C@@H](CC3=CN=CN3)N
C20H22N4O
C1=CC=C(C=C1)C2=CC=C(C=C2)CCNC(=O)C(CC3=CN=CN3)N
(2R)-2-amino-3-(1H-imidazol-5-yl)-N-[2-(4-phenylphenyl)ethyl]propanamide
(2R)-2-amino-N-(2-{[1,1'-biphenyl]-4-yl}ethyl)-3-(1H-imidazol-5-yl)propanamide
null
null
null
InChI=1S/C36H28N2O4/c39-23-13-9-21(10-14-23)19-35(31(41)17-27-25-5-1-3-7-29(25)37-33(27)35)36(20-22-11-15-24(40)16-12-22)32(42)18-28-26-6-2-4-8-30(26)38-34(28)36/h1-16,37-40H,17-20H2
BMPMBDIWILRSHB-UHFFFAOYSA-N
OC1=CC=C(CC2(C(=O)CC3=C2NC2=CC=CC=C32)C2(CC3=CC=C(O)C=C3)C(=O)CC3=C2NC2=CC=CC=C32)C=C1
C36H28N2O4
null
null
3-[(4-hydroxyphenyl)methyl]-3-{3-[(4-hydroxyphenyl)methyl]-2-oxo-1H,2H,3H,4H-cyclopenta[b]indol-3-yl}-1H,2H,3H,4H-cyclopenta[b]indol-2-one
null
null
null
InChI=1S/C20H15IN2O2S/c1-2-7-26-18-15-9-14(21)11-23-19(15)25-20(24)17(18)13-8-12-5-3-4-6-16(12)22-10-13/h3-6,8-11H,2,7H2,1H3
BMPOHCKPFCWRRL-UHFFFAOYSA-N
CCCSC1=C(C(=O)OC2=NC=C(I)C=C12)C1=CC2=C(C=CC=C2)N=C1
C20H15IN2O2S
null
null
6-iodo-4-(propylsulfanyl)-3-(quinolin-3-yl)-2H-pyrano[2,3-b]pyridin-2-one
null
null
null
InChI=1S/C33H39N3O7.ClH/c1-7-23-12-14-24(15-13-23)28(37)35(36(33(4,5)6)29(38)25-19-21(2)18-22(3)20-25)32(40)43-31(27-11-9-17-41-27)42-30(39)26-10-8-16-34-26;/h9,11-15,17-20,26,31,34H,7-8,10,16H2,1-6H3;1H/t26-,31?;/m0./s1
BMPRGTKTAOVKAC-DLDLVQHNSA-N
Cl.CCC1=CC=C(C=C1)C(=O)N(N(C(=O)C1=CC(C)=CC(C)=C1)C(C)(C)C)C(=O)OC(OC(=O)[C@@H]1CCCN1)C1=CC=CO1
C33H40ClN3O7
null
null
({[N-tert-butyl-1-(3,5-dimethylphenyl)-N'-(4-ethylbenzoyl)formohydrazido]carbonyl}oxy)(furan-2-yl)methyl (2S)-pyrrolidine-2-carboxylate hydrochloride
null
null
null
InChI=1S/C24H25ClN4O5/c1-4-15-8-6-7-9-16(15)14(3)12-29-23-18(19(25)20(34-23)21-27-10-11-33-21)22(31)28(24(29)32)13-17(30)26-5-2/h6-11,14H,4-5,12-13H2,1-3H3,(H,26,30)
BMPXTSDYJDEJDD-UHFFFAOYSA-N
CCNC(=O)CN1C(=O)N(CC(C)C2=C(CC)C=CC=C2)C2=C(C(Cl)=C(O2)C2=NC=CO2)C1=O
C24H25ClN4O5
null
null
2-{5-chloro-1-[2-(2-ethylphenyl)propyl]-6-(1,3-oxazol-2-yl)-2,4-dioxo-1H,2H,3H,4H-furo[2,3-d]pyrimidin-3-yl}-N-ethylacetamide
null
null
null
InChI=1S/C28H20ClN3O5S/c1-3-36-28(34)24-23(16-9-11-22(35-2)18(29)13-16)26-25(17-6-4-5-7-21(17)37-26)32(27(24)33)14-15-8-10-19-20(12-15)31-38-30-19/h4-13H,3,14H2,1-2H3
BMQBEYSCKWGVLQ-UHFFFAOYSA-N
CCOC(=O)C1=C(C2=C(N(CC3=CC4=NSN=C4C=C3)C1=O)C1=CC=CC=C1O2)C1=CC(Cl)=C(OC)C=C1
C28H20ClN3O5S
null
null
ethyl 3-[(2,1,3-benzothiadiazol-5-yl)methyl]-6-(3-chloro-4-methoxyphenyl)-4-oxo-8-oxa-3-azatricyclo[7.4.0.0²,⁷]trideca-1(13),2(7),5,9,11-pentaene-5-carboxylate
null
null
null
InChI=1S/C25H33Cl2N3O3/c1-6-33-25(32)30(21-12-18(26)11-19(27)13-21)29-9-7-28(8-10-29)20-14-22(16(2)3)24(31)23(15-20)17(4)5/h11-17,31H,6-10H2,1-5H3
BMQFZPIBCQHBMJ-UHFFFAOYSA-N
CCOC(=O)N(N1CCN(CC1)C1=CC(C(C)C)=C(O)C(=C1)C(C)C)C1=CC(Cl)=CC(Cl)=C1
C25H33Cl2N3O3
null
null
N-(3,5-dichlorophenyl)-N-{4-[4-hydroxy-3,5-bis(propan-2-yl)phenyl]piperazin-1-yl}ethoxyformamide
null
null
null
InChI=1S/C120H234N48O21/c1-65(2)57-73(125)93(169)150-78(37-25-49-142-113(126)127)96(172)153-76(35-19-23-47-123)100(176)162-86(58-66(3)4)105(181)157-79(38-26-50-143-114(128)129)97(173)151-74(33-17-21-45-121)94(170)155-82(41-29-53-146-117(134)135)102(178)165-91(63-71(13)14)110(186)167-89(61-69(9)10)108(184)160-84(43-31-5...
BMQICTVFWQOOPM-OLSKINNFSA-N
CC(C)C[C@H](N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(N)=N)C(=O)...
C120H234N48O21
null
null
(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-6-amino-2-[(2S)-2-[(2S)-2-[(2S)-6-amino-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-6-amino-2-[(2S)-2-[(2S)-2-[(2S)-6-amino-2-[(2S)-2-[(2S)-2-amino-4-methylpentanamido]-5-carbamimidamidopentanamido]hexanamido]-4-methylpentanamido]-5-carbamimidamidopentanamido]hexanamido]...
null
null
null
InChI=1S/C19H16F4N4O3/c1-27(29-2)16-13(19(21,22)23)9-8-12(15(16)20)17(28)24-18-26-25-14(30-18)10-11-6-4-3-5-7-11/h3-9H,10H2,1-2H3,(H,24,26,28)
BMQJMBHOAYZMGT-UHFFFAOYSA-N
CON(C)C1=C(C=CC(C(=O)NC2=NN=C(CC3=CC=CC=C3)O2)=C1F)C(F)(F)F
C19H16F4N4O3
null
null
N-(5-benzyl-1,3,4-oxadiazol-2-yl)-2-fluoro-3-[methoxy(methyl)amino]-4-(trifluoromethyl)benzamide
null
null
null
InChI=1S/C28H24N2/c1-16-11-18(3)27-23(13-16)24-14-17(2)12-19(4)28(24)30(27)20-9-10-26-22(15-20)21-7-5-6-8-25(21)29-26/h5-15,29H,1-4H3
BMQKMZWILRXAMM-UHFFFAOYSA-N
CC1=CC(C)=C2N(C3=C(C)C=C(C)C=C3C2=C1)C1=CC=C2NC3=CC=CC=C3C2=C1
C28H24N2
null
null
1',3',6',8'-tetramethyl-9H-3,9'-bicarbazole
null
null
null
InChI=1S/C19H20FN3O4/c1-25-12-10-22-19(23-11-12)27-18-14(20)7-6-13-16(9-21)26-15(17(13)18)5-3-2-4-8-24/h6-7,10-11,15-16,24H,2-5,8H2,1H3
BMQVRVPOFJYQFS-UHFFFAOYSA-N
COC1=CN=C(OC2=C3C(CCCCCO)OC(C#N)C3=CC=C2F)N=C1
C19H20FN3O4
null
null
5-fluoro-3-(5-hydroxypentyl)-4-[(5-methoxypyrimidin-2-yl)oxy]-1,3-dihydro-2-benzofuran-1-carbonitrile
null
null
null
InChI=1S/C34H46N8O4S/c1-34(2,3)46-33(43)41(19-23-9-7-10-23)24-11-8-13-39(20-24)32-35-17-26(47-32)21-40-22-29(37-38-40)27-15-25(44-4)16-30-28(27)18-36-42(30)31-12-5-6-14-45-31/h15-18,22-24,31H,5-14,19-21H2,1-4H3
BMRAKRYOWBEPKJ-UHFFFAOYSA-N
CC(C)(C)OC(=O)N(CC1CCC1)C2CCCN(C2)C3=NC=C(S3)CN4C=C(N=N4)C5=C6C=NN(C6=CC(=C5)OC)C7CCCCO7
C34H46N8O4S
CC(C)(C)OC(=O)N(CC1CCC1)C2CCCN(C2)C3=NC=C(S3)CN4C=C(N=N4)C5=C6C=NN(C6=CC(=C5)OC)C7CCCCO7
tert-butyl N-(cyclobutylmethyl)-N-[1-[5-[[4-[6-methoxy-1-(oxan-2-yl)indazol-4-yl]triazol-1-yl]methyl]-1,3-thiazol-2-yl]piperidin-3-yl]carbamate
tert-butyl N-(cyclobutylmethyl)-N-{1-[5-({4-[6-methoxy-1-(oxan-2-yl)-1H-indazol-4-yl]-1H-1,2,3-triazol-1-yl}methyl)-1,3-thiazol-2-yl]piperidin-3-yl}carbamate
null
null
null
InChI=1S/C23H22BrFN6O3/c1-30-23(32)31(22(28-30)33-2)19-7-5-4-6-15(19)13-26-27-20(14-8-9-14)21(29-34-3)16-10-17(24)12-18(25)11-16/h4-7,10-14H,8-9H2,1-3H3/b26-13+,27-20+,29-21+
BMRFMWLLCPZETA-YAXYRJFKSA-N
CO\N=C(\C(=N\N=C\C1=C(C=CC=C1)N1C(=O)N(C)N=C1OC)\C1CC1)/C1=CC(Br)=CC(F)=C1
C23H22BrFN6O3
CON=C(C(=NN=CC1=C(C=CC=C1)N1C(=O)N(C)N=C1OC)C1CC1)C1=CC(Br)=CC(F)=C1
null
4-{2-[(1E)-[(E)-2-[(2E)-2-(3-bromo-5-fluorophenyl)-1-cyclopropyl-2-(methoxyimino)ethylidene]hydrazin-1-ylidene]methyl]phenyl}-3-methoxy-1-methyl-4,5-dihydro-1H-1,2,4-triazol-5-one
null
null
null
InChI=1S/C28H37ClN5O4.ClH/c1-27(2,3)28(37,17-16-21-12-14-23(29)15-13-21)18-34-20-33(19-30-34)25(24(35)32(6)31(4)5)38-26(36)22-10-8-7-9-11-22;/h7-15,19-20,25,37H,16-18H2,1-6H3;1H/q+1;/p-1
BMRHWJSGNMWPGW-UHFFFAOYSA-M
[Cl-].CN(C)N(C)C(=O)C(OC(=O)C1=CC=CC=C1)[N+]1=CN(CC(O)(CCC2=CC=C(Cl)C=C2)C(C)(C)C)N=C1
C28H37Cl2N5O4
null
null
4-[(benzoyloxy)(N,N',N'-trimethylhydrazinecarbonyl)methyl]-1-{2-[2-(4-chlorophenyl)ethyl]-2-hydroxy-3,3-dimethylbutyl}-1H-1,2,4-triazol-4-ium chloride
null
null
null
InChI=1S/C13H18ClNO/c1-13(2,3)7-12(16)10-5-4-9(8-15)6-11(10)14/h4-6H,7-8,15H2,1-3H3
BMRIWGGCZLCEGJ-UHFFFAOYSA-N
CC(C)(C)CC(=O)C1=C(C=C(C=C1)CN)Cl
C13H18ClNO
CC(C)(C)CC(=O)C1=C(C=C(C=C1)CN)Cl
1-[4-(aminomethyl)-2-chlorophenyl]-3,3-dimethylbutan-1-one
1-[4-(aminomethyl)-2-chlorophenyl]-3,3-dimethylbutan-1-one
{"intermediateNodes":["CHEMONTID:0000118","CHEMONTID:0003670","CHEMONTID:0004296"],"alternativeParents":["CHEMONTID:0000350","CHEMONTID:0000185","CHEMONTID:0002673","CHEMONTID:0000321","CHEMONTID:0003671","CHEMONTID:0001099","CHEMONTID:0003899","CHEMONTID:0001030","CHEMONTID:0003888","CHEMONTID:0001516","CHEMONTID:0003...
{"no":1,"in":1,"wo":1,"cn":2,"ep":4,"us":4}
null
InChI=1S/C29H35N5O3.C5H5N/c1-4-6-9-16-29(3)18-23(17-27(36)37-5-2)34(26(35)19-29)20-21-12-14-22(15-13-21)24-10-7-8-11-25(24)28-30-32-33-31-28;1-2-4-6-5-3-1/h7-8,10-15,17H,4-6,9,16,18-20H2,1-3H3,(H,30,31,32,33);1-5H/b23-17+;
BMRIYZKKKCQYFI-YFZNFVDXSA-N
C1=CC=NC=C1.CCCCCC1(C)CC(=O)N(CC2=CC=C(C=C2)C2=C(C=CC=C2)C2=NN=NN2)\C(C1)=C\C(=O)OCC
C34H40N6O3
null
null
ethyl 2-[(2E)-4-methyl-6-oxo-4-pentyl-1-{[2'-(1H-1,2,3,4-tetrazol-5-yl)-[1,1'-biphenyl]-4-yl]methyl}piperidin-2-ylidene]acetate; pyridine
null
null
null
InChI=1S/C27H24F4N4O3S/c1-32-39(36,27-25(31)23(29)22(28)24(30)26(27)37-3)35(2)18-12-13-33-21(15-18)34-16-17-8-7-11-20(14-17)38-19-9-5-4-6-10-19/h4-15H,16H2,1-3H3,(H,33,34)
BMRJWFOAWPRGPY-UHFFFAOYSA-N
COC1=C(C(F)=C(F)C(F)=C1F)[S](=O)(=NC)N(C)C1=CC=NC(NCC2=CC(OC3=CC=CC=C3)=CC=C2)=C1
C27H24F4N4O3S
null
null
2,3,4,5-tetrafluoro-6-methoxy-N,N-dimethyl-N-(2-{[(3-phenoxyphenyl)methyl]amino}pyridin-4-yl)benzene-1-sulfonoimidamide
null
null
null
InChI=1S/C20H20F2N2O4S/c1-27-19(26)14-11-23-17(12-2-3-15(21)16(22)10-12)24(18(14)25)13-4-6-20(7-5-13)28-8-9-29-20/h2-3,10-11,13H,4-9H2,1H3
BMRWLCJJVAEVEG-UHFFFAOYSA-N
COC(=O)C1=CN=C(N(C2CCC3(CC2)OCCS3)C1=O)C1=CC(F)=C(F)C=C1
C20H20F2N2O4S
null
null
methyl 2-(3,4-difluorophenyl)-1-{1-oxa-4-thiaspiro[4.5]decan-8-yl}-6-oxo-1,6-dihydropyrimidine-5-carboxylate
null
null
null
InChI=1S/C33H48N2S6/c1-7-13-16-36-31-24(19-26(10-4)39-31)22-34-30(29-21-28(12-6)41-33(29)38-18-15-9-3)35-23-25-20-27(11-5)40-32(25)37-17-14-8-2/h19-23,30H,7-18H2,1-6H3
BMRXUMDRIKWVAS-UHFFFAOYSA-N
CCCCSC1=C(C=NC(N=CC2=C(SCCCC)SC(CC)=C2)C2=C(SCCCC)SC(CC)=C2)C=C(CC)S1
C33H48N2S6
null
null
{[2-(butylsulfanyl)-5-ethylthiophen-3-yl]({[2-(butylsulfanyl)-5-ethylthiophen-3-yl]methylidene}amino)methyl}({[2-(butylsulfanyl)-5-ethylthiophen-3-yl]methylidene})amine
null
null
null
InChI=1S/C27H21F4N5O3S/c1-3-35-22(18-11-19(15-32-13-18)27(29,30)31)10-9-21(25(35)37)24-26(40(38,39)4-2)36-23(34-24)12-17(14-33-36)16-5-7-20(28)8-6-16/h5-15H,3-4H2,1-2H3
BMSBYUYGIULFHX-UHFFFAOYSA-N
CCN1C(=O)C(=CC=C1C1=CN=CC(=C1)C(F)(F)F)C1=C(N2N=CC(=CC2=N1)C1=CC=C(F)C=C1)[S](=O)(=O)CC
C27H21F4N5O3S
null
null
5-[3-(ethanesulfonyl)-7-(4-fluorophenyl)imidazo[1,2-b]pyridazin-2-yl]-1-ethyl-5'-(trifluoromethyl)-1,6-dihydro-[2,3'-bipyridin]-6-one
null
null
null
InChI=1S/C14H6BrClF3N3/c15-10-4-1-7(5-20-10)22-6-21-14(16)13(22)11-8(17)2-3-9(18)12(11)19/h1-6H
BMSFBSFQXRTORE-UHFFFAOYSA-N
FC1=CC=C(F)C(C2=C(Cl)N=CN2C2=CN=C(Br)C=C2)=C1F
C14H6BrClF3N3
null
null
2-bromo-5-[4-chloro-5-(2,3,6-trifluorophenyl)-1H-imidazol-1-yl]pyridine
null
null
null
InChI=1S/C26H20F7N3O2/c27-18-4-1-16(2-5-18)24-12-11-15-13-17(25(28,29)30)3-10-21(15)22(24)35-36(14-24)23(37)34-19-6-8-20(9-7-19)38-26(31,32)33/h1-10,13,22,35H,11-12,14H2,(H,34,37)
BMSFOAAZKYLAQR-UHFFFAOYSA-N
FC1=CC=C(C=C1)C12CN(NC1C1=CC=C(C=C1CC2)C(F)(F)F)C(=O)NC1=CC=C(OC(F)(F)F)C=C1
C26H20F7N3O2
null
null
3a-(4-fluorophenyl)-N-[4-(trifluoromethoxy)phenyl]-7-(trifluoromethyl)-1H,2H,3H,3aH,4H,5H,9bH-benzo[g]indazole-2-carboxamide
null
null
null
InChI=1S/C29H47N3O6/c1-19(2)8-9-22-28(4,38-22)24-23(35-7)21(10-12-29(24)18-36-29)37-26(34)32-14-20(15-32)11-13-31-16-27(3,17-31)25(33)30(5)6/h8,20-24H,9-18H2,1-7H3/t21-,22-,23-,24-,28+,29+/m1/s1
BMSFZYAFNCXLLG-VRUJONNPSA-N
CC(=CC[C@@H]1[C@@](O1)(C)[C@H]2[C@@H]([C@@H](CC[C@]23CO3)OC(=O)N4CC(C4)CCN5CC(C5)(C)C(=O)N(C)C)OC)C
C29H47N3O6
CC(=CCC1C(O1)(C)C2C(C(CCC23CO3)OC(=O)N4CC(C4)CCN5CC(C5)(C)C(=O)N(C)C)OC)C
[(3R,4S,5S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 3-[2-[3-(dimethylcarbamoyl)-3-methylazetidin-1-yl]ethyl]azetidine-1-carboxylate
(3R,4S,5S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-en-1-yl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl 3-{2-[3-(dimethylcarbamoyl)-3-methylazetidin-1-yl]ethyl}azetidine-1-carboxylate
null
null
null
InChI=1S/C21H22F3N3O/c1-12-10-14(20(3,4)5)6-7-15(12)18(21(22,23)24)16-8-9-25-11-17(16)19-26-13(2)27-28-19/h6-11,18H,1-5H3
BMSGWKYUWZAWQC-UHFFFAOYSA-N
CC1=NOC(=N1)C1=CN=CC=C1C(C1=C(C)C=C(C=C1)C(C)(C)C)C(F)(F)F
C21H22F3N3O
null
null
4-[1-(4-tert-butyl-2-methylphenyl)-2,2,2-trifluoroethyl]-3-(3-methyl-1,2,4-oxadiazol-5-yl)pyridine
null
null
null
InChI=1S/C8H13Cl3N2O/c9-8(10,11)7(12-6-14)13-4-2-1-3-5-13/h6-7H,1-5H2,(H,12,14)
BMSMXMWUQVWHLH-UHFFFAOYSA-N
ClC(Cl)(Cl)C(NC=O)N1CCCCC1
C8H13Cl3N2O
C1CCN(CC1)C(C(Cl)(Cl)Cl)NC=O
N-(2,2,2-trichloro-1-piperidin-1-ylethyl)formamide
N-[2,2,2-trichloro-1-(piperidin-1-yl)ethyl]formamide
{"alternativeParents":["CHEMONTID:0002452","CHEMONTID:0001663","CHEMONTID:0000347","CHEMONTID:0004139","CHEMONTID:0001516","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0001831","CHEMONTID:0001026"],"directParent":"CHEMONTID:0000195","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecularFramework":"Alipha...
{"de":1,"ep":2,"gb":1,"us":1}
null
InChI=1S/C16H18N2O.ClH/c1-18(16-11-9-15(17-19)10-12-16)13-5-8-14-6-3-2-4-7-14;/h2-4,6-7,9-12H,5,8,13H2,1H3;1H
BMSNQWHQDBCZPU-UHFFFAOYSA-N
Cl.CN(CCCC1=CC=CC=C1)C1=CC=C(C=C1)N=O
C16H19ClN2O
null
null
N-methyl-4-nitroso-N-(3-phenylpropyl)aniline hydrochloride
null
null
null
InChI=1S/C17H16F2N2O6S2/c1-8-13(27-29(4,23)24)12(15(22)21(2)20-8)11-9-6-5-7-10(25-3)14(9)28-16(11)26-17(18)19/h5-7,17H,1-4H3
BMSQCJUBEBYJGF-UHFFFAOYSA-N
COC1=C2SC(OC(F)F)=C(C2=CC=C1)C1=C(O[S](C)(=O)=O)C(C)=NN(C)C1=O
C17H16F2N2O6S2
null
null
5-[2-(difluoromethoxy)-7-methoxy-1-benzothiophen-3-yl]-1,3-dimethyl-6-oxo-1,6-dihydropyridazin-4-yl methanesulfonate
null
null
null
InChI=1S/C26H30F3NOS2/c1-18(2)19-7-11-24(12-8-19)33-25(15-16-32-23-13-9-22(31-3)10-14-23)30-21-6-4-5-20(17-21)26(27,28)29/h4-6,9-10,13-19,24H,7-8,11-12H2,1-3H3/b16-15+,30-25?
BMSUVMCSSBIMLF-LPULINDHSA-N
COC1=CC=C(S\C=C\C(SC2CCC(CC2)C(C)C)=NC2=CC(=CC=C2)C(F)(F)F)C=C1
C26H30F3NOS2
null
null
(2E)-3-[(4-methoxyphenyl)sulfanyl]-1-{[4-(propan-2-yl)cyclohexyl]sulfanyl}-N-[3-(trifluoromethyl)phenyl]prop-2-en-1-imine
null
null
null
InChI=1S/C26H33ClFN5O2/c27-21-15-29-25(30-16-21)32-10-6-19(7-11-32)3-1-12-35-22-5-4-20(23(28)14-22)13-24(34)33-17-26(18-33)8-2-9-31-26/h4-5,14-16,19,31H,1-3,6-13,17-18H2
BMSXATHMELKFKT-UHFFFAOYSA-N
C1CC2(CN(C2)C(=O)CC3=C(C=C(C=C3)OCCCC4CCN(CC4)C5=NC=C(C=N5)Cl)F)NC1
C26H33ClFN5O2
C1CC2(CN(C2)C(=O)CC3=C(C=C(C=C3)OCCCC4CCN(CC4)C5=NC=C(C=N5)Cl)F)NC1
2-[4-[3-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]propoxy]-2-fluorophenyl]-1-(2,5-diazaspiro[3.4]octan-2-yl)ethanone
2-(4-{3-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]propoxy}-2-fluorophenyl)-1-{2,5-diazaspiro[3.4]octan-2-yl}ethan-1-one
null
null
null
InChI=1S/C25H24N2O/c1-14-13-28-24-16-10-11-17-15(7-6-12-25(17,2)3)21(16)23-22(20(14)24)26-18-8-4-5-9-19(18)27-23/h4-5,8-11,14H,6-7,12-13H2,1-3H3
BMSXLILOEHIDCP-UHFFFAOYSA-N
CC1COC2=C3C=CC4=C(CCCC4(C)C)C3=C3N=C4C=CC=CC4=NC3=C12
C25H24N2O
CC1COC2=C1C3=NC4=CC=CC=C4N=C3C5=C2C=CC6=C5CCCC6(C)C
null
7,7,15-trimethyl-13-oxa-18,25-diazahexacyclo[15.8.0.0²,¹¹.0³,⁸.0¹²,¹⁶.0¹⁹,²⁴]pentacosa-1,3(8),9,11,16,18,20,22,24-nonaene
null
{"ep":1,"us":2,"wo":1}
null
InChI=1S/C31H33N11/c1-19-28-27(42(39-19)25-7-4-6-20(13-25)29-36-30(32)38-37-29)17-40(18-35-28)31-33-14-22(15-34-31)26-8-3-2-5-21(26)16-41(23-9-10-23)24-11-12-24/h2-8,13-15,23-24,35H,9-12,16-18H2,1H3,(H3,32,36,37,38)
BMTBVSPZYHUTDV-UHFFFAOYSA-N
CC1=NN(C2=C1NCN(C2)C1=NC=C(C=N1)C1=C(CN(C2CC2)C2CC2)C=CC=C1)C1=CC(=CC=C1)C1=NN=C(N)N1
C31H33N11
null
null
5-{3-[6-(5-{2-[(dicyclopropylamino)methyl]phenyl}pyrimidin-2-yl)-3-methyl-1H,4H,5H,6H,7H-pyrazolo[4,3-d]pyrimidin-1-yl]phenyl}-4H-1,2,4-triazol-3-amine
null
null
null
InChI=1S/C15H7Cl4F5N4O2/c16-3-9(29)30-12(14(19,20)21)10-8(4-25)27-28(13(10)26)11-6(17)1-5(2-7(11)18)15(22,23)24/h1-2,12H,3,26H2
BMTCTFDTTDJPTL-UHFFFAOYSA-N
NC1=C(C(OC(=O)CCl)C(F)(F)Cl)C(=NN1C1=C(Cl)C=C(C=C1Cl)C(F)(F)F)C#N
C15H7Cl4F5N4O2
null
null
1-{5-amino-3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl}-2-chloro-2,2-difluoroethyl 2-chloroacetate
null
null
null
InChI=1S/C18H19BrN4/c1-11(2)13-7-14(9-15(19)8-13)18-21-17(22-23(18)4)16-5-6-20-10-12(16)3/h5-11H,1-4H3
BMTDTICVHNXLCC-UHFFFAOYSA-N
CC(C)C1=CC(Br)=CC(=C1)C1=NC(=NN1C)C1=CC=NC=C1C
C18H19BrN4
null
null
4-{5-[3-bromo-5-(propan-2-yl)phenyl]-1-methyl-1H-1,2,4-triazol-3-yl}-3-methylpyridine
null
null
null
InChI=1S/C23H24N6O2S/c24-22-26-23(27-29(22)21(30)17-3-8-20-16(15-17)9-14-32-20)25-18-4-6-19(7-5-18)31-13-12-28-10-1-2-11-28/h3-9,14-15H,1-2,10-13H2,(H3,24,25,26,27)
BMTGRPKVKCRHNL-UHFFFAOYSA-N
C1CCN(C1)CCOC2=CC=C(C=C2)NC3=NN(C(=N3)N)C(=O)C4=CC5=C(C=C4)SC=C5
C23H24N6O2S
C1CCN(C1)CCOC2=CC=C(C=C2)NC3=NN(C(=N3)N)C(=O)C4=CC5=C(C=C4)SC=C5
[5-amino-3-[4-(2-pyrrolidin-1-ylethoxy)anilino]-1,2,4-triazol-1-yl]-(1-benzothiophen-5-yl)methanone
1-(1-benzothiophene-5-carbonyl)-N3-{4-[2-(pyrrolidin-1-yl)ethoxy]phenyl}-1H-1,2,4-triazole-3,5-diamine
{"alternativeParents":["CHEMONTID:0004742","CHEMONTID:0002341","CHEMONTID:0000284","CHEMONTID:0000128","CHEMONTID:0003449","CHEMONTID:0000099","CHEMONTID:0000097","CHEMONTID:0004144","CHEMONTID:0002239","CHEMONTID:0004139","CHEMONTID:0002450","CHEMONTID:0003940","CHEMONTID:0004150"],"directParent":"CHEMONTID:0004293","...
{"ca":2,"ep":1,"jp":1,"us":4,"wo":2}
null
InChI=1S/C41H64N10O16S/c1-19(2)13-27(41(66)67)48-36(61)26(16-31(56)57)46-33(58)20(3)44-38(63)28(17-52)50-39(64)29(18-53)49-35(60)24(11-12-68-5)45-40(65)32(21(4)54)51-37(62)25(15-30(43)55)47-34(59)23(42)14-22-9-7-6-8-10-22/h6-10,19-21,23-29,32,52-54H,11-18,42H2,1-5H3,(H2,43,55)(H,44,63)(H,45,65)(H,46,58)(H,47,59)(H,48,6...
BMTPFFMOJVUJOI-HUJHVPKFSA-N
CSCC[C@H](NC(=O)[C@@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](N)CC1=CC=CC=C1)[C@@H](C)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CC(C)C)C(O)=O
C41H64N10O16S
null
null
(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S,3R)-2-[(2S)-2-[(2S)-2-amino-3-phenylpropanamido]-3-carbamoylpropanamido]-3-hydroxybutanamido]-4-(methylsulfanyl)butanamido]-3-hydroxypropanamido]-3-hydroxypropanamido]propanamido]-3-carboxypropanamido]-4-methylpentanoic acid
null
null
null
InChI=1S/C23H20F4N4O5/c1-11-14(8-30-36-11)19(32)29-9-22(34,23(25,26)27)16-7-15-18(35-10-21(15,2)20(28)33)17(31-16)12-3-5-13(24)6-4-12/h3-8,34H,9-10H2,1-2H3,(H2,28,33)(H,29,32)/t21-,22-/m0/s1
BMTPUIRBFHPRCW-VXKWHMMOSA-N
CC1=C(C=NO1)C(=O)NC[C@](C2=NC(=C3C(=C2)[C@@](CO3)(C)C(=O)N)C4=CC=C(C=C4)F)(C(F)(F)F)O
C23H20F4N4O5
CC1=C(C=NO1)C(=O)NCC(C2=NC(=C3C(=C2)C(CO3)(C)C(=O)N)C4=CC=C(C=C4)F)(C(F)(F)F)O
(3R)-7-(4-fluorophenyl)-3-methyl-5-[(2S)-1,1,1-trifluoro-2-hydroxy-3-[(5-methyl-1,2-oxazole-4-carbonyl)amino]propan-2-yl]-2H-furo[2,3-c]pyridine-3-carboxamide
N-[(2S)-2-[(3R)-3-carbamoyl-7-(4-fluorophenyl)-3-methyl-2H,3H-furo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-5-methyl-1,2-oxazole-4-carboxamide
null
null
null
InChI=1S/C17H12N2O5/c20-14(21)9-18-15(22)12-7-3-4-8-13(12)19-16(23)10-5-1-2-6-11(10)17(19)24/h1-8H,9H2,(H,18,22)(H,20,21)
BMTTWAXRBPAUKO-UHFFFAOYSA-N
C1=CC=C2C(=C1)C(=O)N(C2=O)C3=CC=CC=C3C(=O)NCC(=O)O
C17H12N2O5
C1=CC=C2C(=C1)C(=O)N(C2=O)C3=CC=CC=C3C(=O)NCC(=O)O
2-[[2-(1,3-dioxoisoindol-2-yl)benzoyl]amino]acetic acid
2-{[2-(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)phenyl]formamido}acetic acid
null
null
null
InChI=1S/C23H21N5O2/c1-2-28-13-23(17-3-4-17,10-7-16-8-11-25-12-9-16)20-18(27-22(28)26-14-24)5-6-19-21(20)30-15-29-19/h5-6,8-9,11-12,17H,2-4,13,15H2,1H3,(H,26,27)/t23-/m0/s1
BMUCNGLRDDPZAJ-QHCPKHFHSA-N
CCN1C[C@@](C#CC2=CC=NC=C2)(C2CC2)C2=C(C=CC3=C2OCO3)N=C1NC#N
C23H21N5O2
null
null
{[(14R)-14-cyclopropyl-12-ethyl-14-[2-(pyridin-4-yl)ethynyl]-3,5-dioxa-10,12-diazatricyclo[7.5.0.0²,⁶]tetradeca-1(9),2(6),7,10-tetraen-11-yl]amino}formonitrile
null
null
null
InChI=1S/C27H29N5OS/c1-18-3-4-23-21(17-18)7-13-31-14-9-28-25(31)24(23)20-5-10-30(11-6-20)12-8-22-19(2)29-27-32(26(22)33)15-16-34-27/h3-4,9,14-17H,5-8,10-13H2,1-2H3
BMUCWPLKXKXSMU-UHFFFAOYSA-N
CC1=CC=C2C(CCN3C=CN=C3C2=C2CCN(CCC3=C(C)N=C4SC=CN4C3=O)CC2)=C1
C27H29N5OS
CC1=CC=C2C(CCN3C=CN=C3C2=C2CCN(CCC3=C(C)N=C4SC=CN4C3=O)CC2)=C1
null
7-methyl-6-[2-(4-{12-methyl-4,7-diazatricyclo[8.4.0.0³,⁷]tetradeca-1(14),3,5,10,12-pentaen-2-ylidene}piperidin-1-yl)ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidin-5-one
null
null
null
InChI=1S/C21H20F4N8O3/c1-11-8-32(9-16(22)23)28-18(11)19-12(2)27-17(7-26-19)35-10-13-14(33-21(34)31(3)29-30-33)5-4-6-15(13)36-20(24)25/h4-8,16,20H,9-10H2,1-3H3
BMUDSDZUOUPLHK-UHFFFAOYSA-N
CN1N=NN(C1=O)C1=C(COC2=NC(C)=C(N=C2)C2=NN(CC(F)F)C=C2C)C(OC(F)F)=CC=C1
C21H20F4N8O3
null
null
1-{2-[({5-[1-(2,2-difluoroethyl)-4-methyl-1H-pyrazol-3-yl]-6-methylpyrazin-2-yl}oxy)methyl]-3-(difluoromethoxy)phenyl}-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C24H23F3N2O4/c1-14-7-6-10-17(24(25,26)27)18(14)19-21(20-15(2)28-11-12-29(20)22(19)30)33-23(31)32-13-16-8-4-3-5-9-16/h3-10,15,20,28H,11-13H2,1-2H3
BMUDWWYOMPWJJM-UHFFFAOYSA-N
CC1NCCN2C1C(OC(=O)OCC1=CC=CC=C1)=C(C2=O)C1=C(C=CC=C1C)C(F)(F)F
C24H23F3N2O4
null
null
benzyl 1-methyl-7-[2-methyl-6-(trifluoromethyl)phenyl]-6-oxo-1H,2H,3H,4H,6H,8aH-pyrrolo[1,2-a]pyrazin-8-yl carbonate
null
null
null
InChI=1S/C30H28N2O2/c1-19-15-25(7-9-27(19)31-17-23-5-11-29(33)21(3)13-23)26-8-10-28(20(2)16-26)32-18-24-6-12-30(34)22(4)14-24/h5-18,33-34H,1-4H3/b31-17+,32-18+
BMUFDDJTFYJPDI-LTTYKRRRSA-N
CC1=C(O)C=CC(\C=N\C2=C(C)C=C(C=C2)C2=CC(C)=C(C=C2)\N=C\C2=CC(C)=C(O)C=C2)=C1
C30H28N2O2
null
null
4-[(1E)-({4'-[(E)-[(4-hydroxy-3-methylphenyl)methylidene]amino]-3,3'-dimethyl-[1,1'-biphenyl]-4-yl}imino)methyl]-2-methylphenol
null
null
null
InChI=1S/C16H11F4NO2S/c1-10-2-6-13(7-3-10)24(22,23)21-14-9-12(17)5-4-11(14)8-15(21)16(18,19)20/h2-9H,1H3
BMUFMRVNZNSDHG-UHFFFAOYSA-N
CC1=CC=C(C=C1)[S](=O)(=O)N1C2=CC(F)=CC=C2C=C1C(F)(F)F
C16H11F4NO2S
null
null
6-fluoro-1-(4-methylbenzenesulfonyl)-2-(trifluoromethyl)-1H-indole
null
null
null
InChI=1S/C60H57BN2OS/c1-34-26-40-39-29-36-16-11-12-17-37(36)30-48(39)63(46-19-15-21-52-53(46)38-18-13-14-20-51(38)65-52)61-54(40)49(27-34)62(47-32-44-42(28-35(47)2)57(3,4)22-24-59(44,7)8)55-41-31-43-45(33-50(41)64-56(55)61)60(9,10)25-23-58(43,5)6/h11-21,26-33H,22-25H2,1-10H3
BMUIJGOXUDTWMB-UHFFFAOYSA-N
B12C3=C(C=C(C=C3N(C4=C1OC5=CC6=C(C=C54)C(CCC6(C)C)(C)C)C7=CC8=C(C=C7C)C(CCC8(C)C)(C)C)C)C9=CC1=CC=CC=C1C=C9N2C1=C2C3=CC=CC=C3SC2=CC=C1
C60H57BN2OS
B12C3=C(C=C(C=C3N(C4=C1OC5=CC6=C(C=C54)C(CCC6(C)C)(C)C)C7=CC8=C(C=C7C)C(CCC8(C)C)(C)C)C)C9=CC1=CC=CC=C1C=C9N2C1=C2C3=CC=CC=C3SC2=CC=C1
2-dibenzothiophen-1-yl-15,23,23,26,26-pentamethyl-18-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-30-oxa-2,18-diaza-1-boraoctacyclo[15.14.1.03,12.05,10.013,32.019,31.020,29.022,27]dotriaconta-3,5,7,9,11,13(32),14,16,19(31),20,22(27),28-dodecaene
15,23,23,26,26-pentamethyl-18-(3,5,5,8,8-pentamethyl-5,6,7,8-tetrahydronaphthalen-2-yl)-2-{8-thiatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaen-3-yl}-30-oxa-2,18-diaza-1-boraoctacyclo[15.14.1.0³,¹².0⁵,¹⁰.0¹³,³².0¹⁹,³¹.0²⁰,²⁹.0²²,²⁷]dotriaconta-3,5,7,9,11,13,15,17(32),19(31),20,22(27),28-dodecaene
null
null
null
InChI=1S/C10H20N2O3.C2HF3O2/c1-12(2)10(14)9-6-8(7-11-9)15-5-3-4-13;3-2(4,5)1(6)7/h8-9,11,13H,3-7H2,1-2H3;(H,6,7)/t8-,9+;/m1./s1
BMUIOQQENNCLFL-RJUBDTSPSA-N
CN(C)C(=O)[C@@H]1C[C@H](CN1)OCCCO.C(=O)(C(F)(F)F)O
C12H21F3N2O5
CN(C)C(=O)C1CC(CN1)OCCCO.C(=O)(C(F)(F)F)O
(2S,4R)-4-(3-hydroxypropoxy)-N,N-dimethylpyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid
(2S,4R)-4-(3-hydroxypropoxy)-N,N-dimethylpyrrolidine-2-carboxamide; trifluoroacetic acid
null
{"us":2}
null
InChI=1S/C27H29FN6O2/c28-18-13-17-21(14-23(18)34-9-11-36-12-10-34)32-27(35)24(26-30-19-3-1-2-4-20(19)31-26)25(17)29-22-15-33-7-5-16(22)6-8-33/h1-4,13-14,16,22H,5-12,15H2,(H,30,31)(H2,29,32,35)/t22-/m0/s1
BMUJZLZRGXAYRG-QFIPXVFZSA-N
FC1=C(C=C2NC(=O)C(C3=NC4=CC=CC=C4N3)=C(N[C@H]3CN4CCC3CC4)C2=C1)N1CCOCC1
C27H29FN6O2
FC1=C(C=C2NC(=O)C(C3=NC4=CC=CC=C4N3)=C(NC3CN4CCC3CC4)C2=C1)N1CCOCC1
4-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]amino]-3-(1H-benzimidazol-2-yl)-6-fluoro-7-morpholin-4-yl-1H-quinolin-2-one
4-{[(3R)-1-azabicyclo[2.2.2]octan-3-yl]amino}-3-(1H-1,3-benzodiazol-2-yl)-6-fluoro-7-(morpholin-4-yl)-1,2-dihydroquinolin-2-one
{"alternativeParents":["CHEMONTID:0004537","CHEMONTID:0004403","CHEMONTID:0001715","CHEMONTID:0000294","CHEMONTID:0000252","CHEMONTID:0003901","CHEMONTID:0001160","CHEMONTID:0002357","CHEMONTID:0000283","CHEMONTID:0002458","CHEMONTID:0001031","CHEMONTID:0002448","CHEMONTID:0000392","CHEMONTID:0004144","CHEMONTID:000389...
{"ep":1}
null
InChI=1S/C4H9NO2.H2O.2O.W/c6-3-1-5-2-4-7;;;;/h5H,1-4H2;1H2;;;/q-2;;;;+2
BMULLXLUNIJCRQ-UHFFFAOYSA-N
[OH2][W++]12(=O)(=O)[O-]CC[NH]1CC[O-]2
C4H11NO5W
null
null
8-hydroxy-8,8-dioxo-octahydro-1λ³,7λ³,4λ⁵--1λ³-oxa-3λ⁵-aza-2-tungstacyclopenta[2,3-b]1λ³-oxa-3λ⁵-aza-2-tungstacyclopentane-8,8-bis(ylium)-1,7-diid-4-yl
null
null
null
InChI=1S/C16H14F2N2OS/c1-3-12-9-20-10-14(22(2)21)15(12)16(17,18)13-6-4-5-11(7-13)8-19/h4-7,9-10H,3H2,1-2H3
BMUMZMQENZDZQH-UHFFFAOYSA-N
CCC1=C(C(=CN=C1)[S](C)=O)C(F)(F)C1=CC(=CC=C1)C#N
C16H14F2N2OS
null
null
3-[(3-ethyl-5-methanesulfinylpyridin-4-yl)difluoromethyl]benzonitrile
null
null
null
InChI=1S/C15H17NO/c1-11(17)16-15(2,3)14-9-8-12-6-4-5-7-13(12)10-14/h4-10H,1-3H3,(H,16,17)
BMUVIHTVOBJPHI-UHFFFAOYSA-N
CC(=O)NC(C)(C)C1=CC2=C(C=CC=C2)C=C1
C15H17NO
null
null
N-[2-(naphthalen-2-yl)propan-2-yl]acetamide
null
null
null
InChI=1S/C18H20BrN3O6/c1-20-17(24)21(2)22(18(20)25)10-4-5-11(23)15(19)14(10)9-6-12(26-3)16-13(7-9)27-8-28-16/h4-7,10-11,14-15,23H,8H2,1-3H3/t10-,11+,14+,15-/m0/s1
BMUYQDCGXSNFQQ-DRABBMOASA-N
COC1=C2OCOC2=CC(=C1)[C@H]1[C@@H](Br)[C@H](O)C=C[C@@H]1N1N(C)C(=O)N(C)C1=O
C18H20BrN3O6
null
null
1-[(1S,4R,5R,6R)-5-bromo-4-hydroxy-6-(7-methoxy-2H-1,3-benzodioxol-5-yl)cyclohex-2-en-1-yl]-2,4-dimethyl-1,2,4-triazolidine-3,5-dione
null
null
null
InChI=1S/C29H28N4O3/c1-35-22-13-11-19(12-14-22)26-18-31-29(33-26)25(15-21-17-30-24-9-5-4-8-23(21)24)32-28(34)16-20-7-3-6-10-27(20)36-2/h3-14,17-18,25,30H,15-16H2,1-2H3,(H,31,33)(H,32,34)/t25-/m1/s1
BMUZOBPZQPSTLD-RUZDIDTESA-N
COC1=CC=C(C=C1)C1=CN=C(N1)[C@@H](CC1=CNC2=CC=CC=C12)NC(=O)CC1=C(OC)C=CC=C1
C29H28N4O3
COC1=CC=C(C=C1)C1=CN=C(N1)C(CC1=CNC2=CC=CC=C12)NC(=O)CC1=C(OC)C=CC=C1
null
N-[(1R)-2-(1H-indol-3-yl)-1-[5-(4-methoxyphenyl)-1H-imidazol-2-yl]ethyl]-2-(2-methoxyphenyl)acetamide
null
null
null
InChI=1S/C27H32O5/c1-19(2)14-16-31-22-11-12-23(26(18-22)32-17-15-20(3)4)24(28)13-10-21-8-7-9-25(29-5)27(21)30-6/h7-15,18H,16-17H2,1-6H3/b13-10+
BMUZZBOUZXNSDV-JLHYYAGUSA-N
CC(=CCOC1=CC(=C(C=C1)C(=O)/C=C/C2=C(C(=CC=C2)OC)OC)OCC=C(C)C)C
C27H32O5
COc1cccc(/C=C/C(=O)c2ccc(OCC=C(C)C)cc2OCC=C(C)C)c1OC
(E)-1-[2,4-bis(3-methylbut-2-enoxy)phenyl]-3-(2,3-dimethoxyphenyl)prop-2-en-1-one
(2E)-1-{2,4-bis[(3-methylbut-2-en-1-yl)oxy]phenyl}-3-(2,3-dimethoxyphenyl)prop-2-en-1-one
{"alternativeParents":["CHEMONTID:0000476","CHEMONTID:0004111","CHEMONTID:0000037","CHEMONTID:0004742","CHEMONTID:0000321","CHEMONTID:0003670","CHEMONTID:0000138","CHEMONTID:0000128","CHEMONTID:0001363","CHEMONTID:0000275","CHEMONTID:0003940","CHEMONTID:0004150"],"directParent":"CHEMONTID:0003467","intermediateNodes":[...
null
null
InChI=1S/C24H33N7O.2ClH/c1-27-9-13-30(14-10-27)23-20-17-21(18-5-7-19(32-4)8-6-18)29(3)22(20)25-24(26-23)31-15-11-28(2)12-16-31;;/h5-8,17H,9-16H2,1-4H3;2*1H
BMVGBDGMKPZKHR-UHFFFAOYSA-N
COC1=CC=C(C=C1)C1=CC2=C(N=C(N=C2N1C)N1CCN(C)CC1)N1CCN(C)CC1.Cl.Cl
C24H35Cl2N7O
Cl.Cl.COC1=CC=C(C=C1)C1=CC2=C(N=C(N=C2N1C)N1CCN(C)CC1)N1CCN(C)CC1
null
1-[6-(4-methoxyphenyl)-7-methyl-4-(4-methylpiperazin-1-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]-4-methylpiperazine dihydrochloride
null
null
null
InChI=1S/C26H27ClN4O3/c1-5-18-10-12-20(13-11-18)34-25-14-17(3)24(15-22(25)27)33-16-21-19(6-2)8-7-9-23(21)31-26(32)30(4)28-29-31/h7-15H,5-6,16H2,1-4H3
BMVGGGOXWFLXJJ-UHFFFAOYSA-N
CCC1=CC=C(OC2=CC(C)=C(OCC3=C(C=CC=C3CC)N3N=NN(C)C3=O)C=C2Cl)C=C1
C26H27ClN4O3
null
null
1-(2-{[5-chloro-4-(4-ethylphenoxy)-2-methylphenoxy]methyl}-3-ethylphenyl)-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C14H24O5/c1-6-7-15-8-10-12(19-14(4,5)18-10)11-9-16-13(2,3)17-11/h6,10-12H,1,7-9H2,2-5H3/t10-,11+,12+/m0/s1
BMVILZZRUNNSEG-QJPTWQEYSA-N
CC1(OC[C@@H](O1)[C@H]2[C@@H](OC(O2)(C)C)COCC=C)C
C14H24O5
CC1(OCC(O1)C2C(OC(O2)(C)C)COCC=C)C
(4R,5S)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-5-(prop-2-enoxymethyl)-1,3-dioxolane
(4R,5S)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-5-[(prop-2-en-1-yloxy)methyl]-1,3-dioxolane
{"alternativeParents":["CHEMONTID:0001316","CHEMONTID:0004140","CHEMONTID:0001167","CHEMONTID:0004150"],"directParent":"CHEMONTID:0004472","intermediateNodes":["CHEMONTID:0001656"],"kingdom":"CHEMONTID:0000000","molecularFramework":"Aliphatic heteromonocyclic compounds","subclass":"CHEMONTID:0000254","substituents":["K...
null
null
InChI=1S/C6H14BrO5P/c1-13(10,11-3-2-7)12-5-6(9)4-8/h6,8-9H,2-5H2,1H3
BMVJHGHEAIZAIJ-UHFFFAOYSA-N
C[P](=O)(OCCBr)OCC(O)CO
C6H14BrO5P
null
null
2-bromoethyl 2,3-dihydroxypropyl methylphosphonate
null
null
null
InChI=1S/C8H13N5O2S/c1-11-8(9)13-16(14,15)7-4-2-6(12-10)3-5-7/h2-5,12H,10H2,1H3,(H3,9,11,13)
BMVYFSOVKGMHNI-UHFFFAOYSA-N
CNC(=N)N[S](=O)(=O)C1=CC=C(NN)C=C1
C8H13N5O2S
CNC(=N)NS(=O)(=O)C1=CC=C(NN)C=C1
null
N'-(4-hydrazinylbenzenesulfonyl)-N-methylguanidine
null
null
null
InChI=1S/C21H18BrClFN3O3/c1-11(2)25-20(28)14-9-13(23)8-12(3)19(14)30-21(29)17-10-18(22)26-27(17)16-7-5-4-6-15(16)24/h4-11H,1-3H3,(H,25,28)
BMWDEPQLLDCSFB-UHFFFAOYSA-N
CC(C)NC(=O)C1=C(OC(=O)C2=CC(Br)=NN2C2=C(F)C=CC=C2)C(C)=CC(Cl)=C1
C21H18BrClFN3O3
null
null
4-chloro-2-methyl-6-[(propan-2-yl)carbamoyl]phenyl 3-bromo-1-(2-fluorophenyl)-1H-pyrazole-5-carboxylate
null
null
null
InChI=1S/C23H21FN2O2/c24-19-6-3-4-16(11-19)21-20(26-22(27)28-21)17-10-15(13-25-14-17)7-9-23-8-2-1-5-18(23)12-23/h3-4,6,10-11,13-14,18,20-21H,1-2,5,8,12H2,(H,26,27)/t18?,20-,21-,23?/m1/s1
BMWHPTGGFJCRDA-QXMMQCAPSA-N
[H]C12CC1(CCCC2)C#CC1=CN=CC(=C1)[C@H]1NC(=O)O[C@@H]1C1=CC(F)=CC=C1
C23H21FN2O2
[H]C12CC1(CCCC2)C#CC1=CN=CC(=C1)C1NC(=O)OC1C1=CC(F)=CC=C1
(4R,5R)-4-[5-[2-(6-bicyclo[4.1.0]heptanyl)ethynyl]pyridin-3-yl]-5-(3-fluorophenyl)-1,3-oxazolidin-2-one
(4R,5R)-4-[5-(2-{bicyclo[4.1.0]heptan-1-yl}ethynyl)pyridin-3-yl]-5-(3-fluorophenyl)-1,3-oxazolidin-2-one
null
{"wo":1,"ep":1,"us":1}
null
InChI=1S/C8H13NO/c1-4-5-6-7-9(10)8(2)3/h4-8H,1H2,2-3H3/b6-5+,9-7?
BMWKYRIKFIPAMP-CZUXNWOBSA-N
CC(C)[N](=O)=C\C=C\C=C
C8H13NO
null
null
(2E)-N-(propan-2-yl)penta-2,4-dienimine oxide
null
null
null
InChI=1S/C15H14IN5O2/c1-9-12(8-20-21(9)2)14-13(4-11(22-3)7-17-14)23-15-18-5-10(16)6-19-15/h4-8H,1-3H3
BMWMZIKDPHEGOG-UHFFFAOYSA-N
COC1=CC(OC2=NC=C(I)C=N2)=C(N=C1)C1=C(C)N(C)N=C1
C15H14IN5O2
null
null
2-{[2-(1,5-dimethyl-1H-pyrazol-4-yl)-5-methoxypyridin-3-yl]oxy}-5-iodopyrimidine
null
null
null
InChI=1S/C16H18Cl2F5NOS/c1-3-12(10-4-6-11(17)7-5-10)15(18,13(25)24-2)26-9-8-14(19,20)16(21,22)23/h4-7,12H,3,8-9H2,1-2H3,(H,24,25)
BMWULCZLYPPXRH-UHFFFAOYSA-N
CCC(C1=CC=C(Cl)C=C1)C(Cl)(SCCC(F)(F)C(F)(F)F)C(=O)NC
C16H18Cl2F5NOS
null
null
2-chloro-3-(4-chlorophenyl)-N-methyl-2-[(3,3,4,4,4-pentafluorobutyl)sulfanyl]pentanamide
null
null
null
InChI=1S/C12H6F15NO/c1-2-5-4(3-29-28-5)6(13,14)7(15,16)8(17,18)9(19,20)10(21,22)11(23,24)12(25,26)27/h3H,2H2,1H3
BMWWHRDGPLEZTP-UHFFFAOYSA-N
CCC1=NOC=C1C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
C12H6F15NO
null
null
3-ethyl-4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptyl)-1,2-oxazole
null
null
null
InChI=1S/C16H36N.C8H9Br2NO3S/c1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;1-7(2)3(4(12)13)11-5(14)8(9,10)6(11)15-7/h5-16H2,1-4H3;3,6H,1-2H3,(H,12,13)/q+1;/p-1/t;3-,6+/m.0/s1
BMWYWGPEXLRLFF-ZFCSIZDUSA-M
CCCC[N+](CCCC)(CCCC)CCCC.CC1([C@@H](N2[C@H](S1)C(C2=O)(Br)Br)C(=O)[O-])C
C24H44Br2N2O3S
CCCC[N+](CCCC)(CCCC)CCCC.CC1(C(N2C(S1)C(C2=O)(Br)Br)C(=O)[O-])C
(2S,5R)-6,6-dibromo-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate;tetrabutylazanium
tetrabutylazanium (2S,5R)-6,6-dibromo-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
{"alternativeParents":["CHEMONTID:0000172","CHEMONTID:0000226","CHEMONTID:0004225","CHEMONTID:0001664","CHEMONTID:0000102","CHEMONTID:0001166","CHEMONTID:0004139","CHEMONTID:0001666","CHEMONTID:0001205","CHEMONTID:0003862","CHEMONTID:0001137","CHEMONTID:0001025","CHEMONTID:0001515","CHEMONTID:0002449","CHEMONTID:000415...
{"ep":3,"us":7}
null