Datasets:
PatSnap
/
chemical-structure

Dataset card Data Studio Files
xet
 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/C9H7F3O2S/c1-15(13,14)7-4-2-6(3-5-7)8(10)9(11)12/h2-5H,1H3
BBAAFFUAFFHNQH-UHFFFAOYSA-N
CS(=O)(=O)C1=CC=C(C=C1)C(=C(F)F)F
C9H7F3O2S
CS(=O)(=O)C1=CC=C(C=C1)C(=C(F)F)F
1-methylsulfonyl-4-(1,2,2-trifluoroethenyl)benzene
1-methanesulfonyl-4-(1,2,2-trifluoroethenyl)benzene
{"alternativeParents":["CHEMONTID:0000505","CHEMONTID:0002861","CHEMONTID:0003906","CHEMONTID:0001517","CHEMONTID:0003940","CHEMONTID:0004150"],"directParent":"CHEMONTID:0004233","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecularFramework":"Aromatic homomonocyclic compounds","subclass":"CHEMONTID:0004233",...
null
null
InChI=1S/C18H29ClN2O2/c1-3-5-7-9-11-15(12-10-8-6-4-2)23-18(22)16-13-21-17(19)14-20-16/h13-15H,3-12H2,1-2H3
BBAANRPKFQHAOJ-UHFFFAOYSA-N
CCCCCCC(CCCCCC)OC(=O)C1=CN=C(C=N1)Cl
C18H29ClN2O2
CCCCCCC(CCCCCC)OC(=O)c1cnc(Cl)cn1
tridecan-7-yl 5-chloropyrazine-2-carboxylate
tridecan-7-yl 5-chloropyrazine-2-carboxylate
{"alternativeParents":["CHEMONTID:0001030","CHEMONTID:0004144","CHEMONTID:0001238","CHEMONTID:0001137","CHEMONTID:0004139","CHEMONTID:0004557","CHEMONTID:0000323","CHEMONTID:0000278","CHEMONTID:0001516","CHEMONTID:0003940","CHEMONTID:0004150"],"directParent":"CHEMONTID:0002413","intermediateNodes":["CHEMONTID:0002265"]...
null
null
InChI=1S/C21H15F3N6O4S/c1-2-35(33,34)19-18(30-12-17-25-15(21(22,23)24)6-9-29(17)20(30)31)26-16-10-13(5-8-28(16)19)14-4-3-7-27(32)11-14/h3-12H,2H2,1H3
BBAAYXLMHLMUKC-UHFFFAOYSA-N
CC[S](=O)(=O)C1=C(N=C2C=C(C=CN12)C1=C[N](=O)=CC=C1)N1C=C2N=C(C=CN2C1=O)C(F)(F)F
C21H15F3N6O4S
null
null
3-[3-(ethanesulfonyl)-2-[6-oxo-2-(trifluoromethyl)-6H,7H-imidazo[1,5-a]pyrimidin-7-yl]imidazo[1,2-a]pyridin-7-yl]-1λ⁵-pyridin-1-one
null
null
null
InChI=1S/C21H16F3IN4O2/c22-21(23,24)31-15-7-3-6-14-17(15)26-11-29(20(14)30)19-18(25)28-10-13(8-9-16(28)27-19)12-4-1-2-5-12/h3,6-12H,1-2,4-5H2
BBAFUDKWVAZGPA-UHFFFAOYSA-N
FC(F)(F)OC1=C2N=CN(C3=C(I)N4C=C(C=CC4=N3)C3CCCC3)C(=O)C2=CC=C1
C21H16F3IN4O2
null
null
3-{6-cyclopentyl-3-iodoimidazo[1,2-a]pyridin-2-yl}-8-(trifluoromethoxy)-3,4-dihydroquinazolin-4-one
null
null
null
InChI=1S/C11H16N2O3S/c1-10(2)8(9(15)16-6-5-12)13(7-14)11(3,4)17-10/h7-8H,6H2,1-4H3
BBAGEBCUMIQWBS-UHFFFAOYSA-N
CC1(C)SC(C)(C)N(C=O)C1C(=O)OCC#N
C11H16N2O3S
null
null
cyanomethyl 3-formyl-2,2,5,5-tetramethyl-1,3-thiazolidine-4-carboxylate
null
null
null
InChI=1S/C64H42N2O2/c1-4-20-45(21-5-1)65(46-22-6-2-7-23-46)59-34-18-31-51-52(30-17-32-53(51)59)56-40-39-50(64-63(56)57-29-12-15-36-61(57)68-64)43-19-16-26-48(41-43)66(47-24-8-3-9-25-47)58-33-13-10-27-49(58)44-37-38-55-54-28-11-14-35-60(54)67-62(55)42-44/h1-42H
BBAGVKXMONJVDO-UHFFFAOYSA-N
O1C2=CC=CC=C2C2=CC=C(C=C12)C1=C(C=CC=C1)N(C1=CC=CC=C1)C1=CC=CC(=C1)C1=C2OC3=CC=CC=C3C2=C(C=C1)C1=CC=CC2=C1C=CC=C2N(C1=CC=CC=C1)C1=CC=CC=C1
C64H42N2O2
O1C2=CC=CC=C2C2=CC=C(C=C12)C1=C(C=CC=C1)N(C1=CC=CC=C1)C1=CC=CC(=C1)C1=C2OC3=CC=CC=C3C2=C(C=C1)C1=CC=CC2=C1C=CC=C2N(C1=CC=CC=C1)C1=CC=CC=C1
null
5-(6-{3-[(2-{8-oxatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaen-5-yl}phenyl)(phenyl)amino]phenyl}-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaen-3-yl)-N,N-diphenylnaphthalen-1-amine
null
null
null
InChI=1S/C22H17Cl2F3O3/c1-9-7-14(23)13(8-12(9)11-5-6-15(25)17(27)16(11)26)22(24)19(29)10(2)18(28)21(3,4)20(22)30/h5-8,10H,1-4H3
BBAHFPSGDCTJAU-UHFFFAOYSA-N
CC1C(=O)C(C)(C)C(=O)C(Cl)(C1=O)C1=CC(=C(C)C=C1Cl)C1=C(F)C(F)=C(F)C=C1
C22H17Cl2F3O3
null
null
2-chloro-2-{4-chloro-2',3',4'-trifluoro-6-methyl-[1,1'-biphenyl]-3-yl}-4,4,6-trimethylcyclohexane-1,3,5-trione
null
null
null
InChI=1S/C29H30FN7O6S/c1-18-3-7-22(8-4-18)44(41,42)35-11-9-29(10-12-35)28-33-24(25(38)27(40)36(28)13-14-43-29)26(39)31-16-20-5-6-21(30)15-23(20)37-17-32-19(2)34-37/h3-8,15,17,38H,9-14,16H2,1-2H3,(H,31,39)
BBAJCIDCGVWUGE-UHFFFAOYSA-N
CC1=CC=C(C=C1)S(=O)(=O)N2CCC3(CC2)C4=NC(=C(C(=O)N4CCO3)O)C(=O)NCC5=C(C=C(C=C5)F)N6C=NC(=N6)C
C29H30FN7O6S
CC1=CC=C(C=C1)S(=O)(=O)N2CCC3(CC2)C4=NC(=C(C(=O)N4CCO3)O)C(=O)NCC5=C(C=C(C=C5)F)N6C=NC(=N6)C
N-[[4-fluoro-2-(3-methyl-1,2,4-triazol-1-yl)phenyl]methyl]-3-hydroxy-1'-(4-methylphenyl)sulfonyl-4-oxospiro[6,7-dihydropyrimido[2,1-c][1,4]oxazine-9,4'-piperidine]-2-carboxamide
N-{[4-fluoro-2-(3-methyl-1H-1,2,4-triazol-1-yl)phenyl]methyl}-3'-hydroxy-1-(4-methylbenzenesulfonyl)-4'-oxo-6',7'-dihydro-4'H-spiro[piperidine-4,9'-pyrimido[2,1-c][1,4]oxazine]-2'-carboxamide
null
{"wo":1,"us":2}
null
InChI=1S/C19H17ClF2N2O2/c1-12-3-2-4-13(7-12)16(10-23)15(9-19(25)26-11-18(21)22)14-5-6-24-17(20)8-14/h2-8,15-16,18H,9,11H2,1H3/t15-,16-/m0/s1
BBAJNIGBFSXJPE-HOTGVXAUSA-N
CC1=CC=CC(=C1)[C@H](C#N)[C@@H](CC(=O)OCC(F)F)C1=CC=NC(Cl)=C1
C19H17ClF2N2O2
null
null
2,2-difluoroethyl (3R,4R)-3-(2-chloropyridin-4-yl)-4-cyano-4-(3-methylphenyl)butanoate
null
null
null
InChI=1S/C24H25BrF2N6O2S/c1-5-14-10-21(16(23(26)27)11-15(14)22-18(25)12-28-31(22)3)36-13-17-19(8-7-9-20(17)35-6-2)33-24(34)32(4)29-30-33/h7-12,23H,5-6,13H2,1-4H3
BBAJRVNZIMQGLV-UHFFFAOYSA-N
CCOC1=CC=CC(N2N=NN(C)C2=O)=C1CSC1=CC(CC)=C(C=C1C(F)F)C1=C(Br)C=NN1C
C24H25BrF2N6O2S
null
null
1-[2-({[4-(4-bromo-1-methyl-1H-pyrazol-5-yl)-2-(difluoromethyl)-5-ethylphenyl]sulfanyl}methyl)-3-ethoxyphenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C33H44FN5O4/c1-20(2)35-30(41)22-6-9-25(10-7-22)39-28-17-21(19-38-15-13-24(14-16-38)33(3,4)43)5-12-27(28)36-32(39)37-31(42)23-8-11-26(34)29(40)18-23/h5,8,11-12,17-18,20,22,24-25,40,43H,6-7,9-10,13-16,19H2,1-4H3,(H,35,41)(H,36,37,42)/t22-,25+
BBANSLXBOUFZPK-WZJNIGMMSA-N
CC(C)NC(=O)[C@@H]1CC[C@@H](CC1)N1C(NC(=O)C2=CC(O)=C(F)C=C2)=NC2=CC=C(CN3CCC(CC3)C(C)(C)O)C=C12
C33H44FN5O4
CC(C)NC(=O)C1CCC(CC1)N1C(NC(=O)C2=CC(O)=C(F)C=C2)=NC2=CC=C(CN3CCC(CC3)C(C)(C)O)C=C12
null
4-fluoro-3-hydroxy-N-(6-{[4-(2-hydroxypropan-2-yl)piperidin-1-yl]methyl}-1-[(1s,4s)-4-[(propan-2-yl)carbamoyl]cyclohexyl]-1H-1,3-benzodiazol-2-yl)benzamide
null
null
null
InChI=1S/C28H30IN3O3S/c1-3-28(21-7-5-4-6-8-21)17-23(31-35-28)24-18-36-27(30-24)19-11-13-32(14-12-19)26(33)16-20-15-22(29)9-10-25(20)34-2/h4-10,15,18-19H,3,11-14,16-17H2,1-2H3/t28-/m1/s1
BBAPAWMYYDTHAB-MUUNZHRXSA-N
CC[C@@]1(CC(=NO1)C1=CSC(=N1)C1CCN(CC1)C(=O)CC1=C(OC)C=CC(I)=C1)C1=CC=CC=C1
C28H30IN3O3S
null
null
1-(4-{4-[(5R)-5-ethyl-5-phenyl-4,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl}piperidin-1-yl)-2-(5-iodo-2-methoxyphenyl)ethan-1-one
null
null
null
InChI=1S/C18H20N2O4S2/c1-5-12-8-7-9-14-16(12)15(11(3)25-14)17-13(24-26(4,22)23)10-19-20(6-2)18(17)21/h7-10H,5-6H2,1-4H3
BBASANRKZOSUAY-UHFFFAOYSA-N
CCN1N=CC(O[S](C)(=O)=O)=C(C2=C(C)SC3=CC=CC(CC)=C23)C1=O
C18H20N2O4S2
null
null
1-ethyl-5-(4-ethyl-2-methyl-1-benzothiophen-3-yl)-6-oxo-1,6-dihydropyridazin-4-yl methanesulfonate
null
null
null
InChI=1S/C25H26ClN5O7S/c1-5-39-23(33)24(37-22(32)19-12-17-8-6-7-9-18(17)29(19)3)38-25(34)30(4)21(15-31(35)36)28(2)14-16-10-11-20(26)27-13-16/h6-13,15,24H,5,14H2,1-4H3/b21-15+
BBAWFHCHNREADR-RCCKNPSSSA-N
CCSC(=O)C(OC(=O)N(C)C(=C\[N](=O)=O)\N(C)CC1=CN=C(Cl)C=C1)OC(=O)C1=CC2=CC=CC=C2N1C
C25H26ClN5O7S
null
null
1-({[(E)-1-{[(6-chloropyridin-3-yl)methyl](methyl)amino}-2-nitroethenyl](methyl)carbamoyl}oxy)-2-(ethylsulfanyl)-2-oxoethyl 1-methyl-1H-indole-2-carboxylate
null
null
null
InChI=1S/C26H26O6Si/c1-29-16-7-9-18-20-11-15(25(27)31-3)12-21(26(28)32-4)24(20)19-10-8-17(30-2)14-23(19)33(5,6)22(18)13-16/h7-14H,1-6H3
BBAXBZPVQYHUKG-UHFFFAOYSA-N
COC(=O)C1=CC(C(=O)OC)=C2C3=CC=C(OC)C=C3[Si](C)(C)C3=CC(OC)=CC=C3C2=C1
C26H26O6Si
COC(=O)C1=CC(C(=O)OC)=C2C3=CC=C(OC)C=C3[Si](C)(C)C3=CC(OC)=CC=C3C2=C1
null
3,5-dimethyl 11,17-dimethoxy-14,14-dimethyl-14-silatetracyclo[13.4.0.0²,⁷.0⁸,¹³]nonadeca-1(19),2,4,6,8,10,12,15,17-nonaene-3,5-dicarboxylate
null
null
null
InChI=1S/C26H19Cl2F4N3O3S/c1-3-35-24(15-6-8-22(33-12-15)26(30,31)32)34-13-18(25(35)36)17-7-5-14(11-21(17)39(37,38)4-2)16-9-19(27)23(29)20(28)10-16/h5-13H,3-4H2,1-2H3
BBAXVJSMXALVHQ-UHFFFAOYSA-N
CCN1C(=O)C(=CN=C1C1=CN=C(C=C1)C(F)(F)F)C1=C(C=C(C=C1)C1=CC(Cl)=C(F)C(Cl)=C1)[S](=O)(=O)CC
C26H19Cl2F4N3O3S
null
null
5-[3',5'-dichloro-3-(ethanesulfonyl)-4'-fluoro-[1,1'-biphenyl]-4-yl]-3-ethyl-2-[6-(trifluoromethyl)pyridin-3-yl]-3,4-dihydropyrimidin-4-one
null
null
null
InChI=1S/C18H9Br2F6N3O/c19-13-3-8(2-11(14(13)20)17(22)23)15-12(6-29(28-15)7-18(24,25)26)16(30)9-1-10(21)5-27-4-9/h1-6,17H,7H2
BBAYYXOZQGSOAM-UHFFFAOYSA-N
FC(F)C1=C(Br)C(Br)=CC(=C1)C1=NN(CC(F)(F)F)C=C1C(=O)C1=CN=CC(F)=C1
C18H9Br2F6N3O
null
null
3-{3-[3,4-dibromo-5-(difluoromethyl)phenyl]-1-(2,2,2-trifluoroethyl)-1H-pyrazole-4-carbonyl}-5-fluoropyridine
null
null
null
InChI=1S/C26H24O5Se/c27-32(28,24-14-8-3-9-15-24)26-16-23(19-29-17-21-10-4-1-5-11-21)31-25(26)20-30-18-22-12-6-2-7-13-22/h1-16H,17-20H2
BBBBOSMXXNHCJE-UHFFFAOYSA-N
O=[Se](=O)(C1=C(COCC2=CC=CC=C2)OC(COCC2=CC=CC=C2)=C1)C1=CC=CC=C1
C26H24O5Se
O=[Se](=O)(C1=C(COCC2=CC=CC=C2)OC(COCC2=CC=CC=C2)=C1)C1=CC=CC=C1
null
3-(benzeneselenonyl)-2,5-bis[(benzyloxy)methyl]furan
null
null
null
InChI=1S/C15H10Br2Cl2N6O/c16-9-6-11(25-7-12(18)23-24-25)10(17)5-8(9)1-2-22-15(26)13-14(19)21-4-3-20-13/h3-7H,1-2H2,(H,22,26)
BBBKTLNVLGVPOW-UHFFFAOYSA-N
ClC1=CN(N=N1)C1=C(Br)C=C(CCNC(=O)C2=NC=CN=C2Cl)C(Br)=C1
C15H10Br2Cl2N6O
null
null
3-chloro-N-{2-[2,5-dibromo-4-(4-chloro-1H-1,2,3-triazol-1-yl)phenyl]ethyl}pyrazine-2-carboxamide
null
null
null
InChI=1S/C15H13FO3/c1-15(8-6-13(17)7-9-15)19-14(18)10-11-2-4-12(16)5-3-11/h2-9H,10H2,1H3
BBBMMSLKOZFOKA-UHFFFAOYSA-N
CC1(OC(=O)CC2=CC=C(F)C=C2)C=CC(=O)C=C1
C15H13FO3
CC1(OC(=O)CC2=CC=C(F)C=C2)C=CC(=O)C=C1
null
1-methyl-4-oxocyclohexa-2,5-dien-1-yl 2-(4-fluorophenyl)acetate
null
null
null
InChI=1S/C24H31NO6S2/c1-17(2)22-14-13-21(32(27,28)20-7-5-4-6-8-20)15-23(22)33(29,30)25-16-18-9-11-19(12-10-18)24(26)31-3/h4-8,13-15,17-19,25H,9-12,16H2,1-3H3/t18-,19-
BBBSAQBWUYDGQV-WGSAOQKQSA-N
COC(=O)[C@H]1CC[C@H](CN[S](=O)(=O)C2=C(C=CC(=C2)[S](=O)(=O)C2=CC=CC=C2)C(C)C)CC1
C24H31NO6S2
null
null
methyl (1r,4r)-4-{[5-(benzenesulfonyl)-2-(propan-2-yl)benzenesulfonamido]methyl}cyclohexane-1-carboxylate
null
{"us":1}
null
InChI=1S/C16H11N3O/c17-11-10-15-18-13-8-4-5-9-14(13)19(15)16(20)12-6-2-1-3-7-12/h1-9H,10H2
BBBVZIHSBKVMHY-UHFFFAOYSA-N
C1=CC=C(C=C1)C(=O)N2C3=CC=CC=C3N=C2CC#N
C16H11N3O
C1=CC=C(C=C1)C(=O)N2C3=CC=CC=C3N=C2CC#N
2-(1-benzoylbenzimidazol-2-yl)acetonitrile
2-(1-benzoyl-1H-1,3-benzodiazol-2-yl)acetonitrile
{"alternativeParents":["CHEMONTID:0000176","CHEMONTID:0000321","CHEMONTID:0004786","CHEMONTID:0002529","CHEMONTID:0004144","CHEMONTID:0000362","CHEMONTID:0004139","CHEMONTID:0004557","CHEMONTID:0000323","CHEMONTID:0003940","CHEMONTID:0004150"],"directParent":"CHEMONTID:0000294","intermediateNodes":[],"kingdom":"CHEMONT...
null
null
InChI=1S/C22H26O6S/c1-4-7-10-29-15-11-14(25)18-19(20(15)26)22(28,6-3)17-13(24)9-8-12(23)16(17)21(18,27)5-2/h8-9,11,25-28H,4-7,10H2,1-3H3
BBBXNERIKOXGNP-UHFFFAOYSA-N
CCCCSC1=CC(O)=C2C(=C1O)C(O)(CC)C1=C(C(=O)C=CC1=O)C2(O)CC
C22H26O6S
null
null
6-(butylsulfanyl)-9,10-diethyl-5,8,9,10-tetrahydroxy-1,4,9,10-tetrahydroanthracene-1,4-dione
null
null
null
InChI=1S/C9H10N2O/c10-9(12)7-1-3-8(4-2-7)11-5-6-11/h1-4H,5-6H2,(H2,10,12)
BBCCUOORGMSJCQ-UHFFFAOYSA-N
NC(=O)C1=CC=C(C=C1)N1CC1
C9H10N2O
C1CN1C2=CC=C(C=C2)C(=O)N
4-(aziridin-1-yl)benzamide
4-(aziridin-1-yl)benzamide
null
null
null
InChI=1S/C27H23F3N4O2S2/c28-27(29,30)22-20-7-6-18(17-4-2-1-3-5-17)14-21(20)38-23(22)25(35)34-15-19(16-34)32-9-11-33(12-10-32)26(36)24-31-8-13-37-24/h1-8,13-14,19H,9-12,15-16H2
BBCDGENAKFWRPT-UHFFFAOYSA-N
FC(F)(F)C1=C(SC2=CC(=CC=C12)C1=CC=CC=C1)C(=O)N1CC(C1)N1CCN(CC1)C(=O)C1=NC=CS1
C27H23F3N4O2S2
C1CN(CCN1C2CN(C2)C(=O)C3=C(C4=C(S3)C=C(C=C4)C5=CC=CC=C5)C(F)(F)F)C(=O)C6=NC=CS6
[6-phenyl-3-(trifluoromethyl)-1-benzothiophen-2-yl]-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidin-1-yl]methanone
1-{1-[6-phenyl-3-(trifluoromethyl)-1-benzothiophene-2-carbonyl]azetidin-3-yl}-4-(1,3-thiazole-2-carbonyl)piperazine
{"alternativeParents":["CHEMONTID:0004817","CHEMONTID:0002018","CHEMONTID:0002008","CHEMONTID:0003357","CHEMONTID:0002279","CHEMONTID:0001664","CHEMONTID:0004144","CHEMONTID:0002239","CHEMONTID:0000102","CHEMONTID:0000347","CHEMONTID:0004139","CHEMONTID:0000323","CHEMONTID:0004150","CHEMONTID:0001027","CHEMONTID:000394...
{"ca":8,"us":24}
null
InChI=1S/C15H15N3O2S/c19-18(20)13-5-1-3-11(8-13)14-6-2-4-10(14)7-12-9-16-15(21)17-12/h1,3,5-6,8-10H,2,4,7H2,(H2,16,17,21)
BBCHWSCPZDQFMK-UHFFFAOYSA-N
O=[N](=O)C1=CC=CC(=C1)C1=CCCC1CC1=CNC(=S)N1
C15H15N3O2S
O=N(=O)C1=CC=CC(=C1)C1=CCCC1CC1=CNC(=S)N1
4-[[2-(3-nitrophenyl)cyclopent-2-en-1-yl]methyl]-1,3-dihydroimidazole-2-thione
4-{[2-(3-nitrophenyl)cyclopent-2-en-1-yl]methyl}-2,3-dihydro-1H-imidazole-2-thione
{"intermediateNodes":[],"alternativeParents":["CHEMONTID:0004612","CHEMONTID:0002337","CHEMONTID:0000078","CHEMONTID:0004144","CHEMONTID:0001209","CHEMONTID:0003633","CHEMONTID:0001508","CHEMONTID:0004139","CHEMONTID:0000278","CHEMONTID:0003865","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0003609"],"substituents...
{"no":2,"wo":2,"ep":1,"ca":1,"us":17}
null
InChI=1S/C19H20BrNO3/c1-13(2)17(18(22)15-9-6-10-16(20)11-15)21-19(23)24-12-14-7-4-3-5-8-14/h3-11,13,17H,12H2,1-2H3,(H,21,23)/t17-/m0/s1
BBCKSBYXDTVZSM-KRWDZBQOSA-N
CC(C)[C@@H](C(=O)C1=CC(=CC=C1)Br)NC(=O)OCC2=CC=CC=C2
C19H20BrNO3
CC(C)C(C(=O)C1=CC(=CC=C1)Br)NC(=O)OCC2=CC=CC=C2
benzyl N-[(2S)-1-(3-bromophenyl)-3-methyl-1-oxobutan-2-yl]carbamate
benzyl N-[(2S)-1-(3-bromophenyl)-3-methyl-1-oxobutan-2-yl]carbamate
null
null
null
InChI=1S/C30H24F3N3O4/c31-22-6-5-19(40-28-23(32)14-24-20(27(28)33)8-10-34-24)13-21(22)29-35-15-25(36-29)30(9-11-39-16-30)18-3-1-2-17(12-18)4-7-26(37)38/h1-3,5-6,8,10,12-15,34H,4,7,9,11,16H2,(H,35,36)(H,37,38)
BBCPCIRILGVFMS-UHFFFAOYSA-N
C1COCC1(C2=CC=CC(=C2)CCC(=O)O)C3=CN=C(N3)C4=C(C=CC(=C4)OC5=C(C=C6C(=C5F)C=CN6)F)F
C30H24F3N3O4
C1COCC1(C2=CC=CC(=C2)CCC(=O)O)C3=CN=C(N3)C4=C(C=CC(=C4)OC5=C(C=C6C(=C5F)C=CN6)F)F
3-[3-[3-[2-[5-[(4,6-difluoro-1H-indol-5-yl)oxy]-2-fluorophenyl]-1H-imidazol-5-yl]oxolan-3-yl]phenyl]propanoic acid
3-{3-[3-(2-{5-[(4,6-difluoro-1H-indol-5-yl)oxy]-2-fluorophenyl}-1H-imidazol-5-yl)oxolan-3-yl]phenyl}propanoic acid
null
null
null
InChI=1S/C15H12F4IN3O2/c1-8-5-21-6-10(16)13(8)22-23-14(24)9-2-3-11(20)12(4-9)25-7-15(17,18)19/h2-6H,7H2,1H3,(H,21,22)(H,23,24)
BBCPWMHHGDJJND-UHFFFAOYSA-N
CC1=CN=CC(F)=C1NNC(=O)C1=CC(OCC(F)(F)F)=C(I)C=C1
C15H12F4IN3O2
CC1=CN=CC(F)=C1NNC(=O)C1=CC(OCC(F)(F)F)=C(I)C=C1
null
N'-(3-fluoro-5-methylpyridin-4-yl)-4-iodo-3-(2,2,2-trifluoroethoxy)benzohydrazide
null
null
null
InChI=1S/C19H19FN4O3/c1-4-6-14-10-21-16(17(25)15-11(2)22-23(3)18(15)26)19(27)24(14)13-8-5-7-12(20)9-13/h5,7-10,26H,4,6H2,1-3H3
BBCQKVZGSRGLEV-UHFFFAOYSA-N
CCCC1=CN=C(C(=O)C2=C(O)N(C)N=C2C)C(=O)N1C1=CC(F)=CC=C1
C19H19FN4O3
null
null
1-(3-fluorophenyl)-3-(5-hydroxy-1,3-dimethyl-1H-pyrazole-4-carbonyl)-6-propyl-1,2-dihydropyrazin-2-one
null
null
null
InChI=1S/2C10H9N3.C2H4O2.CH4O.ClH.Co/c2*1-3-7-11-9(5-1)13-10-6-2-4-8-12-10;1-2(3)4;1-2;;/h2*1-8,13H;1H3,(H,3,4);2H,1H3;1H;/q;;;;;+2/p-2
BBCRRASBBJWKSI-UHFFFAOYSA-L
[Cl-].CO.CC1=[O][Co++]234([O-]1)[N]1=CC=CC=C1NC1=CC=CC=[N]21.N(C1=CC=CC=[N]31)C1=CC=CC=[N]41
C23H25ClCoN6O3
null
null
null
null
null
null
InChI=1S/C41H49N9O4/c1-46(2)41(54)37-22-35-34(20-31(21-36(35)43-37)30-4-3-15-48(26-30)39(52)13-18-50-19-14-42-45-50)29-11-16-47(17-12-29)23-27-24-49(25-27)32-7-5-28(6-8-32)33-9-10-38(51)44-40(33)53/h4-8,14,19-22,27,29,33,43H,3,9-13,15-18,23-26H2,1-2H3,(H,44,51,53)
BBCSESVAPVPFPK-UHFFFAOYSA-N
CN(C)C(=O)C1=CC2=C(C=C(C=C2N1)C3=CCCN(C3)C(=O)CCN4C=CN=N4)C5CCN(CC5)CC6CN(C6)C7=CC=C(C=C7)C8CCC(=O)NC8=O
C41H49N9O4
CN(C)C(=O)C1=CC2=C(C=C(C=C2N1)C3=CCCN(C3)C(=O)CCN4C=CN=N4)C5CCN(CC5)CC6CN(C6)C7=CC=C(C=C7)C8CCC(=O)NC8=O
4-[1-[[1-[4-(2,6-dioxopiperidin-3-yl)phenyl]azetidin-3-yl]methyl]piperidin-4-yl]-N,N-dimethyl-6-[1-[3-(triazol-1-yl)propanoyl]-3,6-dihydro-2H-pyridin-5-yl]-1H-indole-2-carboxamide
4-[1-({1-[4-(2,6-dioxopiperidin-3-yl)phenyl]azetidin-3-yl}methyl)piperidin-4-yl]-N,N-dimethyl-6-{1-[3-(1H-1,2,3-triazol-1-yl)propanoyl]-1,2,5,6-tetrahydropyridin-3-yl}-1H-indole-2-carboxamide
null
null
null
InChI=1S/C62H83N13O15S2/c1-33(2)52(62(89)90)75-60(87)47(28-37-31-66-42-19-11-9-17-39(37)42)72-58(85)46(27-36-30-65-41-18-10-8-16-38(36)41)71-56(83)44(21-22-50(76)77)70-55(82)43(20-12-13-24-63)69-59(86)48(29-51(78)79)73-61(88)49(32-91)74-57(84)45(23-25-92-4)68-53(80)34(3)67-54(81)40(64)26-35-14-6-5-7-15-35/h5-11,14-19,3...
BBCTUHOWAKHRJD-XPWCLKEKSA-N
CSCC[C@H](NC(=O)[C@H](C)NC(=O)[C@@H](N)CC1=CC=CC=C1)C(=O)N[C@@H](CS)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CC1=CNC2=CC=CC=C12)C(=O)N[C@@H](CC1=CNC2=CC=CC=C12)C(=O)N[C@@H](C(C)C)C(O)=O
C62H83N13O15S2
null
null
(4S)-4-[(2S)-6-amino-2-[(2S)-2-[(2R)-2-[(2S)-2-[(2S)-2-[(2S)-2-amino-3-phenylpropanamido]propanamido]-4-(methylsulfanyl)butanamido]-3-sulfanylpropanamido]-3-carboxypropanamido]hexanamido]-4-{[(1S)-1-{[(1S)-1-{[(1S)-1-carboxy-2-methylpropyl]carbamoyl}-2-(1H-indol-3-yl)ethyl]carbamoyl}-2-(1H-indol-3-yl)ethyl]carbamoyl}bu...
null
null
null
InChI=1S/C16H36N4.C2H4O2.ClHO4.Ni.H2O/c1-13-11-15(3,4)19-10-8-18-14(2)12-16(5,6)20-9-7-17-13;1-2(3)4;2-1(3,4)5;;/h13-14,17-20H,7-12H2,1-6H3;1H3,(H,3,4);(H,2,3,4,5);;1H2/q;;;+2;/p-2
BBCTVIAHUQDPEE-UHFFFAOYSA-L
O.[O-][Cl](=O)(=O)=O.CC1CC(C)(C)[NH]2CC[NH]3C(C)CC(C)(C)[NH]4CC[NH]1[Ni++]2341[O-]C(C)=[O]1
C18H41ClN4NiO7
null
null
null
null
null
null
InChI=1S/C22H26N8O3/c1-28(21(32)15-29-8-10-33-11-9-29)20-7-6-16(14-24-20)12-19(31)22-25-26-27-30(22)18-5-3-2-4-17(18)13-23/h2-7,14H,8-13,15,23H2,1H3
BBCUOUQHZARPIQ-UHFFFAOYSA-N
CN(C(=O)CN1CCOCC1)C1=NC=C(CC(=O)C2=NN=NN2C2=C(CN)C=CC=C2)C=C1
C22H26N8O3
null
null
N-[5-(2-{1-[2-(aminomethyl)phenyl]-1H-1,2,3,4-tetrazol-5-yl}-2-oxoethyl)pyridin-2-yl]-N-methyl-2-(morpholin-4-yl)acetamide
null
null
null
InChI=1S/C29H30Cl2N2O4/c1-33(2)16-27(13-14-27)24-22(17-7-5-4-6-8-17)29(18-9-11-19(30)12-10-18)28(35,25(24)34)23-20(37-29)15-21(31)32-26(23)36-3/h4-12,15,22,24-25,34-35H,13-14,16H2,1-3H3/t22-,24-,25-,28+,29+/m1/s1
BBCXRUXFSPLNFY-GJIYOMDDSA-N
COC1=C2C(O[C@]3([C@@H]([C@H]([C@@H](O)[C@@]23O)C2(CN(C)C)CC2)C2=CC=CC=C2)C2=CC=C(Cl)C=C2)=CC(Cl)=N1
C29H30Cl2N2O4
null
null
(2S,3R,4S,5S,6R)-10-chloro-6-(4-chlorophenyl)-4-{1-[(dimethylamino)methyl]cyclopropyl}-12-methoxy-5-phenyl-7-oxa-11-azatricyclo[6.4.0.0²,⁶]dodeca-1(12),8,10-triene-2,3-diol
null
null
null
InChI=1S/C19H20N4O5/c1-19(2,18-22-27-11-15(28-18)17(24)26-4)23-10-12(9-20)16(21-23)13-7-5-6-8-14(13)25-3/h5-8,10,15H,11H2,1-4H3
BBCZFYIDZVIJJO-UHFFFAOYSA-N
COC(=O)C1CON=C(O1)C(C)(C)N1C=C(C#N)C(=N1)C1=C(OC)C=CC=C1
C19H20N4O5
null
null
methyl 3-{2-[4-cyano-3-(2-methoxyphenyl)-1H-pyrazol-1-yl]propan-2-yl}-5,6-dihydro-1,4,2-dioxazine-5-carboxylate
null
null
null
InChI=1S/C5H11NO3/c1-2-5(6,3-7)4(8)9/h7H,2-3,6H2,1H3,(H,8,9)/t5-/m1/s1
BBDCDIPAXJTFJT-RXMQYKEDSA-N
CC[C@@](N)(CO)C(O)=O
C5H11NO3
CCC(N)(CO)C(O)=O
(2R)-2-amino-2-(hydroxymethyl)butanoic acid
(2R)-2-amino-2-(hydroxymethyl)butanoic acid
{"alternativeParents":["CHEMONTID:0004145","CHEMONTID:0000341","CHEMONTID:0000338","CHEMONTID:0001713","CHEMONTID:0004176","CHEMONTID:0001137","CHEMONTID:0001205","CHEMONTID:0000286","CHEMONTID:0003940","CHEMONTID:0000469","CHEMONTID:0004150","CHEMONTID:0001831"],"directParent":"CHEMONTID:0004146","intermediateNodes":[...
null
null
InChI=1S/C21H20BrN3O4/c1-13-4-2-3-5-16(13)17(9-20(26)29-12-14-6-7-14)18(10-23)15-8-19(25(27)28)21(22)24-11-15/h2-5,8,11,14,17-18H,6-7,9,12H2,1H3/t17-,18-/m1/s1
BBDCGXFWBLKJSD-YTXKPMTASA-N
CC1=C(C=CC=C1)[C@@H](CC(=O)OCC1CC1)[C@H](C#N)C1=CN=C(Br)C(=C1)[N](=O)=O
C21H20BrN3O4
null
null
cyclopropylmethyl (3S,4S)-4-(6-bromo-5-nitropyridin-3-yl)-4-cyano-3-(2-methylphenyl)butanoate
null
null
null
InChI=1S/C13H16BrF6NO3S3/c1-3-8(10-21-9(7-25-10)26(22)13(18,19)20)11(14,4-2)27(23,24)6-5-12(15,16)17/h7-8H,3-6H2,1-2H3
BBDFIJDKDOHKKI-UHFFFAOYSA-N
CCC(C1=NC(=CS1)[S](=O)C(F)(F)F)C(Br)(CC)[S](=O)(=O)CCC(F)(F)F
C13H16BrF6NO3S3
null
null
2-[4-bromo-4-(3,3,3-trifluoropropanesulfonyl)hexan-3-yl]-4-trifluoromethanesulfinyl-1,3-thiazole
null
null
null
InChI=1S/C31H35NO3/c1-3-20-32-21-29(33-22-25-14-8-5-9-15-25)31(35-24-27-18-12-7-13-19-27)30(28(32)4-2)34-23-26-16-10-6-11-17-26/h3-19,28-31H,1-2,20-24H2/t28-,29-,30+,31+/m0/s1
BBDFTTMOLCZWQY-SYQUUIDJSA-N
C=CCN1C[C@H](OCC2=CC=CC=C2)[C@@H](OCC2=CC=CC=C2)[C@H](OCC2=CC=CC=C2)[C@@H]1C=C
C31H35NO3
C=CCN1CC(C(C(C1C=C)OCC2=CC=CC=C2)OCC3=CC=CC=C3)OCC4=CC=CC=C4
(2S,3R,4R,5S)-2-ethenyl-3,4,5-tris(phenylmethoxy)-1-prop-2-enylpiperidine
(2S,3R,4R,5S)-3,4,5-tris(benzyloxy)-2-ethenyl-1-(prop-2-en-1-yl)piperidine
{"alternativeParents":["CHEMONTID:0000195","CHEMONTID:0002239","CHEMONTID:0001167","CHEMONTID:0004139","CHEMONTID:0004150"],"directParent":"CHEMONTID:0002542","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecularFramework":"Aromatic heteromonocyclic compounds","subclass":"CHEMONTID:0002542","substituents":["B...
null
null
InChI=1S/C16H7ClF3N3O2S/c1-2-9-6-22-15(23-7-9)24-11-5-3-4-10(17)13(11)25-12-8-21-14(26-12)16(18,19)20/h1,3-8H
BBDGGJCXCAOGEH-UHFFFAOYSA-N
FC(F)(F)C1=NC=C(OC2=C(OC3=NC=C(C=N3)C#C)C=CC=C2Cl)S1
C16H7ClF3N3O2S
null
null
2-(3-chloro-2-{[2-(trifluoromethyl)-1,3-thiazol-5-yl]oxy}phenoxy)-5-ethynylpyrimidine
null
null
null
InChI=1S/C60H35NO2S2/c1-4-19-53-43(10-1)46-14-8-16-48(59(46)62-53)50-18-9-17-49-47-15-7-13-42(58(47)63-60(49)50)37-24-29-40(30-25-37)61(41-31-33-57-52(35-41)45-12-3-6-21-55(45)65-57)39-27-22-36(23-28-39)38-26-32-56-51(34-38)44-11-2-5-20-54(44)64-56/h1-35H
BBDGZXRIRKSQNJ-UHFFFAOYSA-N
O1C2=CC=CC=C2C2=CC=CC(=C12)C1=C2OC3=C(C=CC=C3C2=CC=C1)C1=CC=C(C=C1)N(C1=CC=C(C=C1)C1=CC=C2SC3=CC=CC=C3C2=C1)C1=CC=C2SC3=CC=CC=C3C2=C1
C60H35NO2S2
null
null
N-[4-(10-{8-oxatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaen-6-yl}-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaen-6-yl)phenyl]-N-(4-{8-thiatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaen-4-yl}phenyl)-8-thiatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaen-4-amine
null
null
null
InChI=1S/C21H21ClF2N4O3/c1-12(27-21(29)18-16(20(23)24)5-4-8-25-18)19(31-3)15-7-6-14(9-17(15)30-2)28-11-13(22)10-26-28/h4-12,19-20H,1-3H3,(H,27,29)
BBDLRDKCHOXCMA-UHFFFAOYSA-N
COC(C(C)NC(=O)C1=C(C=CC=N1)C(F)F)C1=C(OC)C=C(C=C1)N1C=C(Cl)C=N1
C21H21ClF2N4O3
null
null
N-{1-[4-(4-chloro-1H-pyrazol-1-yl)-2-methoxyphenyl]-1-methoxypropan-2-yl}-3-(difluoromethyl)pyridine-2-carboxamide
null
null
null
InChI=1S/C107H158N32O29/c1-11-53(7)85(137-98(160)68(37-51(3)4)124-82(146)48-120-89(151)69(38-57-25-29-61(141)30-26-57)128-92(154)67(23-17-35-118-107(113)114)125-87(149)55(9)122-91(153)66(22-16-34-117-106(111)112)126-90(152)65-21-15-33-116-65)103(165)133-72(41-60-47-115-50-121-60)99(161)136-84(52(5)6)102(164)123-56(10)8...
BBDNXHFYUNJIBM-UHVPHYRQSA-N
CC[C@H](C)[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](CC1=CNC2=CC=CC=C12)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(O)=O)NC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CC1=CN=CN1)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@H](CCCN...
C107H158N32O29
null
null
(2S,3S)-2-[(2S)-2-[(2S)-2-{[(2S)-1-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S,3S)-2-[(2S)-2-{2-[(2S)-2-[(2S)-5-carbamimidamido-2-[(2S)-2-[(2S)-5-carbamimidamido-2-{[(2S)-pyrrolidin-2-yl]formamido}pentanamido]propanamido]pentanamido]-3-(4-hydroxyphenyl)propanamido]acetamido}-4-methylpentanamido...
null
null
null
InChI=1S/C21H22N4O/c26-21(23-20-10-3-4-11-22-20)16-24-12-14-25(15-13-24)19-9-5-7-17-6-1-2-8-18(17)19/h1-11H,12-16H2,(H,22,23,26)
BBDRTPSIHXBVGM-UHFFFAOYSA-N
O=C(CN1CCN(CC1)C1=CC=CC2=C1C=CC=C2)NC1=CC=CC=N1
C21H22N4O
C1CN(CCN1CC(=O)NC2=CC=CC=N2)C3=CC=CC4=CC=CC=C43
2-(4-naphthalen-1-ylpiperazin-1-yl)-N-pyridin-2-ylacetamide
2-[4-(naphthalen-1-yl)piperazin-1-yl]-N-(pyridin-2-yl)acetamide
{"alternativeParents":["CHEMONTID:0003359","CHEMONTID:0000023","CHEMONTID:0002516","CHEMONTID:0003282","CHEMONTID:0003901","CHEMONTID:0003357","CHEMONTID:0000089","CHEMONTID:0003886","CHEMONTID:0004144","CHEMONTID:0002239","CHEMONTID:0001663","CHEMONTID:0004139","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:000183...
{"ca":1,"cn":1,"de":1,"ep":1,"gb":2,"jp":2,"us":1}
null
InChI=1S/C17H22N4O3/c1-6-9-21(13-7-8-15(23-4)16(10-13)24-5)19-17(22)14-11-20(3)18-12(14)2/h6-8,10-11H,1,9H2,2-5H3,(H,19,22)
BBDZFMZWXWBKBQ-UHFFFAOYSA-N
COC1=C(OC)C=C(C=C1)N(CC=C)NC(=O)C1=CN(C)N=C1C
C17H22N4O3
null
null
N'-(3,4-dimethoxyphenyl)-1,3-dimethyl-N'-(prop-2-en-1-yl)-1H-pyrazole-4-carbohydrazide
null
null
null
InChI=1S/C13H19ClN4O10P2S/c1-3-31-10-7-9(16-12(14)17-10)18(5-15-7)11-8(19)13(2,20)6(27-11)4-26-30(24,25)28-29(21,22)23/h5-6,8,11,19-20H,3-4H2,1-2H3,(H,24,25)(H2,21,22,23)/t6-,8+,11-,13-/m1/s1
BBEDRDNDYYPCIH-HUHPYQOSSA-N
CCSC1=C2N=CN([C@@H]3O[C@H](CO[P](O)(=O)O[P](O)(O)=O)[C@@](C)(O)[C@H]3O)C2=NC(Cl)=N1
C13H19ClN4O10P2S
CCSC1=C2N=CN(C3OC(COP(O)(=O)OP(O)(O)=O)C(C)(O)C3O)C2=NC(Cl)=N1
null
[({[(2R,3S,4R,5R)-5-[2-chloro-6-(ethylsulfanyl)-9H-purin-9-yl]-3,4-dihydroxy-3-methyloxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy]phosphonic acid
null
null
null
InChI=1S/C18H27N3O5S/c1-5-14-7-9-15(10-8-14)16-13-18(25-6-2,26-20-16)17(22)19-11-12-21(3)27(4,23)24/h7-10H,5-6,11-13H2,1-4H3,(H,19,22)
BBEFRKSDGPKSHV-UHFFFAOYSA-N
CCOC1(CC(=NO1)C1=CC=C(CC)C=C1)C(=O)NCCN(C)[S](C)(=O)=O
C18H27N3O5S
null
null
5-ethoxy-3-(4-ethylphenyl)-N-[2-(N-methylmethanesulfonamido)ethyl]-4,5-dihydro-1,2-oxazole-5-carboxamide
null
null
null
InChI=1S/C30H46O7S/c31-26-21-27(37-30-14-6-8-18-35-30)25(24(26)11-3-1-2-4-12-28(32)33)16-15-22(20-23-10-9-19-38-23)36-29-13-5-7-17-34-29/h9-10,15-16,19,22,24-27,29-31H,1-8,11-14,17-18,20-21H2,(H,32,33)/b16-15+/t22-,24-,25-,26+,27-,29?,30?/m1/s1
BBEJHMOXZFUSQO-ZPRBWGNMSA-N
O[C@H]1C[C@@H](OC2CCCCO2)[C@H](\C=C\[C@H](CC2=CC=CS2)OC2CCCCO2)[C@H]1CCCCCCC(O)=O
C30H46O7S
OC1CC(OC2CCCCO2)C(C=CC(CC2=CC=CS2)OC2CCCCO2)C1CCCCCCC(O)=O
null
7-[(1R,2R,3R,5S)-5-hydroxy-3-(oxan-2-yloxy)-2-[(1E,3S)-3-(oxan-2-yloxy)-4-(thiophen-2-yl)but-1-en-1-yl]cyclopentyl]heptanoic acid
null
null
null
InChI=1S/9C2H5O.K.2Sn/c9*1-2-3;;;/h9*2H2,1H3;;;/q9*-1;+1;2*+4
BBEJSUMXGJRYGZ-UHFFFAOYSA-N
[K+].CC[O-][Sn+4]12([O-]CC)([O-]CC)[O-](CC)[Sn+4]([O-]CC)([O-]CC)([O-]CC)([O-]1CC)[O-]2CC
C18H45KO9Sn2
null
null
potassium O''1,O'1,O1,2,O''3,O'3,O3,4,5-nonaethylbicyclo[1.1.1]distannoxan-1,1,1,1,3,3,3,3-octakis(ylium)-2,4,5-triuide-1,1,1,3,3,3-hexakis(olate)
null
null
null
InChI=1S/C18H25N5O/c1-11(2)16-21-17(19)23-18(22-16)20-15(13-7-8-13)10-24-14-6-4-5-12(3)9-14/h4-6,9,11,13,15H,7-8,10H2,1-3H3,(H3,19,20,21,22,23)
BBELWCZJZSPGDC-UHFFFAOYSA-N
CC(C)C1=NC(NC(COC2=CC(C)=CC=C2)C2CC2)=NC(N)=N1
C18H25N5O
null
null
N2-[1-cyclopropyl-2-(3-methylphenoxy)ethyl]-6-(propan-2-yl)-1,3,5-triazine-2,4-diamine
null
null
null
InChI=1S/C18H17NOS/c1-3-12-19(14-16-7-5-4-6-8-16)18(20)10-9-17-15(2)11-13-21-17/h4-13H,1,14H2,2H3/b10-9+
BBELXYIJZHMEFQ-MDZDMXLPSA-N
CC1=C(SC=C1)\C=C\C(=O)N(CC1=CC=CC=C1)C=C=C
C18H17NOS
null
null
(2E)-N-benzyl-3-(3-methylthiophen-2-yl)-N-(propa-1,2-dien-1-yl)prop-2-enamide
null
null
null
InChI=1S/C18H13F8N7O4S2/c1-8-4-3-5-11(33-16(34)32(2)30-31-33)9(8)7-38-15(37-18(24,25)26)28-27-13(36-17(21,22)23)10-6-12(39-29-10)35-14(19)20/h3-6,14H,7H2,1-2H3
BBEMDRHSSSTSQD-UHFFFAOYSA-N
CN1N=NN(C1=O)C1=C(CSC(OC(F)(F)F)=NN=C(OC(F)(F)F)C2=NSC(OC(F)F)=C2)C(C)=CC=C1
C18H13F8N7O4S2
null
null
trifluoromethyl 5-(difluoromethoxy)-N-[({[2-methyl-6-(4-methyl-5-oxo-4,5-dihydro-1H-1,2,3,4-tetrazol-1-yl)phenyl]methyl}sulfanyl)(trifluoromethoxy)methylidene]-1,2-thiazole-3-carbohydrazonate
null
null
null
InChI=1S/C17H20N4O2S/c1-5-9-18-13(8-7-12(14(18)24)17(2,3)4)21-15(22)19-10-6-11-20(19)16(21)23/h1,7-8H,6,9-11H2,2-4H3
BBENKAZDJYOUKW-UHFFFAOYSA-N
CC(C)(C)C1=CC=C(N2C(=O)N3CCCN3C2=O)N(CC#C)C1=S
C17H20N4O2S
null
null
2-[5-tert-butyl-1-(prop-2-yn-1-yl)-6-sulfanylidene-1,6-dihydropyridin-2-yl]-hexahydropyrazolo[1,2-a][1,2,4]triazole-1,3-dione
null
null
null
InChI=1S/C26H24F2N6O4/c1-33(2)8-7-29-25(35)17-4-5-20(23(13-17)34(37)38)26(36)30-24-21-12-15(3-6-22(21)31-32-24)9-16-10-18(27)14-19(28)11-16/h3-6,10-14H,7-9H2,1-2H3,(H,29,35)(H2,30,31,32,36)
BBEWKKKFBZLZNU-UHFFFAOYSA-N
CN(C)CCNC(=O)C1=CC(=C(C=C1)C(=O)NC2=NNC3=C2C=C(C=C3)CC4=CC(=CC(=C4)F)F)[N+](=O)[O-]
C26H24F2N6O4
CN(C)CCNC(=O)C1=CC(=C(C=C1)C(=O)NC2=NNC3=C2C=C(C=C3)CC4=CC(=CC(=C4)F)F)[N+](=O)[O-]
1-N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-4-N-[2-(dimethylamino)ethyl]-2-nitrobenzene-1,4-dicarboxamide
N1-{5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl}-N4-[2-(dimethylamino)ethyl]-2-nitrobenzene-1,4-dicarboxamide
null
null
null
InChI=1S/3C16H17Cl2O4P.Nd/c3*1-9-5-13(17)6-10(2)15(9)21-23(19,20)22-16-11(3)7-14(18)8-12(16)4;/h3*5-8H,1-4H3,(H,19,20);/q;;;+3/p-3
BBEXNNDJRQAWOE-UHFFFAOYSA-K
CC1=CC(Cl)=CC(C)=C1O[P](=O)(OC1=C(C)C=C(Cl)C=C1C)[O-][Nd+3]([O-][P](=O)(OC1=C(C)C=C(Cl)C=C1C)OC1=C(C)C=C(Cl)C=C1C)[O-][P](=O)(OC1=C(C)C=C(Cl)C=C1C)OC1=C(C)C=C(Cl)C=C1C
C48H48Cl6NdO12P3
null
null
bis({[bis(4-chloro-2,6-dimethylphenoxy)phosphoryl]oxido})neodymiotris(ylium) bis(4-chloro-2,6-dimethylphenyl) phosphate
null
null
null
InChI=1S/C64H103N19O23/c1-11-31(8)52(64(105)106)83-60(101)39(19-44(66)87)75-48(91)24-72-63(104)51(30(6)7)82-50(93)25-71-55(96)36(16-28(2)3)78-58(99)40(20-45(67)88)77-54(95)33(10)73-57(98)37(17-29(4)5)74-47(90)23-70-56(97)38(18-34-12-14-35(86)15-13-34)79-59(100)41(21-46(68)89)80-62(103)43(27-85)81-61(102)42(26-84)76-49(...
BBEYURKCJLQWKI-RMDDFKOBSA-N
CC[C@H](C)[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](C)N)C(C)C)C(O)=O
C64H103N19O23
null
null
(2S,3S)-2-[(2S)-2-{2-[(2S)-2-{2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-{2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-{2-[(2S)-2-aminopropanamido]acetamido}-3-hydroxypropanamido]-3-hydroxypropanamido]-3-carbamoylpropanamido]-3-(4-hydroxyphenyl)propanamido]acetamido}-4-methylpentanamido]propanamido]-3-carbamoylpropanamido]-4-methylpentana...
null
null
null
InChI=1S/C22H14BrF9N6O2S/c1-3-41(40)18-16(36(2)17(39)10-4-11(20(24,25)26)6-12(5-10)21(27,28)29)35-19-34-15(23)14(9-37(18)19)38-8-13(7-33-38)22(30,31)32/h4-9H,3H2,1-2H3
BBFDVDNRVMIJNH-UHFFFAOYSA-N
CC[S](=O)C1=C(N=C2N=C(Br)C(=CN12)N1C=C(C=N1)C(F)(F)F)N(C)C(=O)C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F
C22H14BrF9N6O2S
CCS(=O)C1=C(N=C2N=C(Br)C(=CN12)N1C=C(C=N1)C(F)(F)F)N(C)C(=O)C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F
null
N-[7-bromo-3-(ethanesulfinyl)-6-[4-(trifluoromethyl)-1H-pyrazol-1-yl]imidazo[1,2-a]pyrimidin-2-yl]-N-methyl-3,5-bis(trifluoromethyl)benzamide
null
null
null
InChI=1S/C22H31Cl2FN4O/c1-14(2)12-22(3,4)18-17(20(23)27-28-21(18)24)19-16(25)11-15(13-26-19)30-10-8-7-9-29(5)6/h11,13-14H,7-10,12H2,1-6H3
BBFFWKQHRSWHHQ-UHFFFAOYSA-N
CC(C)CC(C)(C)C1=C(Cl)N=NC(Cl)=C1C1=C(F)C=C(OCCCCN(C)C)C=N1
C22H31Cl2FN4O
null
null
[4-({6-[3,6-dichloro-5-(2,4-dimethylpentan-2-yl)pyridazin-4-yl]-5-fluoropyridin-3-yl}oxy)butyl]dimethylamine
null
null
null
InChI=1S/C23H17Cl2F3N8O10/c1-3-44-22(41)33-32-18(38)20(45-19(39)11-5-4-6-29-14(11)25)46-21(40)31-16-13(9(2)37)17(36(42)43)34-35(16)15-12(24)7-10(8-30-15)23(26,27)28/h4-8,20H,3H2,1-2H3,(H,31,40)(H,32,38)(H,33,41)
BBFJKNHFDGXKLS-UHFFFAOYSA-N
CCOC(=O)NNC(=O)C(OC(=O)NC1=C(C(C)=O)C(=NN1C1=C(Cl)C=C(C=N1)C(F)(F)F)[N](=O)=O)OC(=O)C1=C(Cl)N=CC=C1
C23H17Cl2F3N8O10
null
null
[({4-acetyl-1-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]-3-nitro-1H-pyrazol-5-yl}carbamoyl)oxy][N'-(ethoxycarbonyl)hydrazinecarbonyl]methyl 2-chloropyridine-3-carboxylate
null
null
null
InChI=1S/C11H16N4/c1-8(15-11-13-6-7-14-11)9-4-2-3-5-10(9)12/h2-5,8H,6-7,12H2,1H3,(H2,13,14,15)
BBFMCPLRVWFZCU-UHFFFAOYSA-N
CC(NC1=NCCN1)C1=C(N)C=CC=C1
C11H16N4
CC(C1=CC=CC=C1N)NC2=NCCN2
N-[1-(2-aminophenyl)ethyl]-4,5-dihydro-1H-imidazol-2-amine
N-[1-(2-aminophenyl)ethyl]-4,5-dihydro-1H-imidazol-2-amine
{"alternativeParents":["CHEMONTID:0000079","CHEMONTID:0000375","CHEMONTID:0003633","CHEMONTID:0003152","CHEMONTID:0004139","CHEMONTID:0002450","CHEMONTID:0004150"],"directParent":"CHEMONTID:0000284","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecularFramework":"Aromatic heteromonocyclic compounds","subclass...
null
null
InChI=1S/C25H27N3O4/c1-3-14-31-19-12-10-17(11-13-19)24-26-15-21(23(29)20-16-27-32-22(20)4-2)25(30)28(24)18-8-6-5-7-9-18/h3,10-13,15-16,18H,1,4-9,14H2,2H3
BBFSCGUJSIMFIN-UHFFFAOYSA-N
CCC1=C(C=NO1)C(=O)C1=CN=C(N(C2CCCCC2)C1=O)C1=CC=C(OCC=C)C=C1
C25H27N3O4
null
null
3-cyclohexyl-5-(5-ethyl-1,2-oxazole-4-carbonyl)-2-[4-(prop-2-en-1-yloxy)phenyl]-3,4-dihydropyrimidin-4-one
null
null
null
InChI=1S/C19H27NO8S/c1-6-26-17(22)12-27-15-9-8-13(10-16(15)29(24,25)7-2)14(21)11-20-18(23)28-19(3,4)5/h8-10H,6-7,11-12H2,1-5H3,(H,20,23)
BBFSQZAXJZSTJA-UHFFFAOYSA-N
CCOC(=O)COC1=C(C=C(C=C1)C(=O)CNC(=O)OC(C)(C)C)S(=O)(=O)CC
C19H27NO8S
CCOC(=O)COC1=C(C=C(C=C1)C(=O)CNC(=O)OC(C)(C)C)S(=O)(=O)CC
ethyl 2-[2-ethylsulfonyl-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]phenoxy]acetate
ethyl 2-[4-(2-{[(tert-butoxy)carbonyl]amino}acetyl)-2-(ethanesulfonyl)phenoxy]acetate
{"alternativeParents":["CHEMONTID:0000417","CHEMONTID:0004233","CHEMONTID:0004742","CHEMONTID:0002341","CHEMONTID:0000321","CHEMONTID:0003671","CHEMONTID:0000128","CHEMONTID:0000505","CHEMONTID:0001162","CHEMONTID:0001238","CHEMONTID:0001137","CHEMONTID:0000278","CHEMONTID:0003940","CHEMONTID:0004150"],"directParent":"...
{"ep":1,"us":4,"wo":2}
null
InChI=1S/C34H30O/c1-3-5-6-25-7-9-26(10-8-25)27-11-13-28(14-12-27)29-15-17-30(18-16-29)31-19-20-33-24-34(35-4-2)22-21-32(33)23-31/h3,7-24H,1,4-6H2,2H3
BBFVGQXTGWRGRA-UHFFFAOYSA-N
CCOC1=CC2=C(C=C1)C=C(C=C2)C1=CC=C(C=C1)C1=CC=C(C=C1)C1=CC=C(CCC=C)C=C1
C34H30O
null
null
4-(but-3-en-1-yl)-4'-[4-(6-ethoxynaphthalen-2-yl)phenyl]-1,1'-biphenyl
null
null
null
InChI=1S/C28H28Cl2N4/c1-34(19-23-9-12-25(29)13-10-23)33-28(16-24-17-31-20-32-18-24)26-14-11-22(15-27(26)30)8-7-21-5-3-2-4-6-21/h9-15,17-18,20-21H,2-6,16,19H2,1H3
BBFXPSITMYTOKH-UHFFFAOYSA-N
CN(CC1=CC=C(Cl)C=C1)N=C(CC1=CN=CN=C1)C1=C(Cl)C=C(C=C1)C#CC1CCCCC1
C28H28Cl2N4
null
null
5-{2-[2-chloro-4-(2-cyclohexylethynyl)phenyl]-2-{2-[(4-chlorophenyl)methyl]-2-methylhydrazin-1-ylidene}ethyl}pyrimidine
null
null
null
InChI=1S/C20H10Cl2F2N4/c21-13-4-1-3-11(9-13)12-7-8-14(15(22)10-12)19-25-27-20(28-26-19)18-16(23)5-2-6-17(18)24/h1-10H
BBFYGJMZNBETSB-UHFFFAOYSA-N
FC1=CC=CC(F)=C1C1=NN=C(N=N1)C1=C(Cl)C=C(C=C1)C1=CC(Cl)=CC=C1
C20H10Cl2F2N4
null
null
3-{3,3'-dichloro-[1,1'-biphenyl]-4-yl}-6-(2,6-difluorophenyl)-1,2,4,5-tetrazine
null
null
null
InChI=1S/C24H14ClFN4O3S2/c1-33-18-4-2-3-16(15-6-5-13(10-27)9-17(15)26)19(18)20-21(31)29-7-8-34-24(29)30(22(20)32)12-14-11-28-23(25)35-14/h2-9,11H,12H2,1H3
BBFZZMPQSDCMBU-UHFFFAOYSA-N
COC1=CC=CC(C2=C(F)C=C(C=C2)C#N)=C1[C-]1C(=O)N2C=CSC2=[N+](CC2=CN=C(Cl)S2)C1=O
C24H14ClFN4O3S2
null
null
8-[(2-chloro-1,3-thiazol-5-yl)methyl]-6-{4'-cyano-2'-fluoro-3-methoxy-[1,1'-biphenyl]-2-yl}-5,7-dioxo-5H,6H,7H-[1,3]thiazolo[3,2-a]pyrimidin-8-ium-6-ide
null
null
null
InChI=1S/C21H16F7N7O6S/c1-3-42(39,40)16-14(30-17-29-6-12(8-34(16)17)33-5-4-11(7-33)35(37)38)13-9-32(2)18(31-15(13)36)41-10-19(22,23)20(24,25)21(26,27)28/h4-9H,3,10H2,1-2H3
BBGFVFFPKJTVBK-UHFFFAOYSA-N
CC[S](=O)(=O)C1=C(N=C2N=CC(=CN12)N1C=CC(=C1)[N](=O)=O)C1=CN(C)C(OCC(F)(F)C(F)(F)C(F)(F)F)=NC1=O
C21H16F7N7O6S
null
null
5-[3-(ethanesulfonyl)-6-(3-nitro-1H-pyrrol-1-yl)imidazo[1,2-a]pyrimidin-2-yl]-2-(2,2,3,3,4,4,4-heptafluorobutoxy)-1-methyl-1,4-dihydropyrimidin-4-one
null
null
null
InChI=1S/C58H41NSSi/c1-5-18-43(19-6-1)52-30-15-20-44-34-35-45(40-55(44)52)42-36-38-46(39-37-42)59(56-32-17-31-54-53-29-13-14-33-57(53)60-58(54)56)47-21-16-28-51(41-47)61(48-22-7-2-8-23-48,49-24-9-3-10-25-49)50-26-11-4-12-27-50/h1-41H
BBGGHNRYJMBJED-UHFFFAOYSA-N
S1C2=CC=CC=C2C2=CC=CC(N(C3=CC=C(C=C3)C3=CC4=C(C=CC=C4C4=CC=CC=C4)C=C3)C3=CC=CC(=C3)[Si](C3=CC=CC=C3)(C3=CC=CC=C3)C3=CC=CC=C3)=C12
C58H41NSSi
C1=CC=C(C=C1)C2=CC=CC3=C2C=C(C=C3)C4=CC=C(C=C4)N(C5=CC(=CC=C5)[Si](C6=CC=CC=C6)(C7=CC=CC=C7)C8=CC=CC=C8)C9=CC=CC1=C9SC2=CC=CC=C12
N-[4-(8-phenylnaphthalen-2-yl)phenyl]-N-(3-triphenylsilylphenyl)dibenzothiophen-4-amine
N-[4-(8-phenylnaphthalen-2-yl)phenyl]-N-[3-(triphenylsilyl)phenyl]-8-thiatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaen-6-amine
null
null
null
InChI=1S/C20H25N3O2S2/c1-14(2)20(26)23-12-10-17-13-16(8-9-18(17)23)15(3)22(4)27(24,25)19-7-5-6-11-21-19/h5-9,11,13-15H,10,12H2,1-4H3
BBGHRPJENUGDSU-UHFFFAOYSA-N
CC(C)C(=S)N1CCC2=CC(=CC=C12)C(C)N(C)[S](=O)(=O)C1=CC=CC=N1
C20H25N3O2S2
null
null
N-methyl-N-{1-[1-(2-methylpropanethioyl)-2,3-dihydro-1H-indol-5-yl]ethyl}pyridine-2-sulfonamide
null
null
null
InChI=1S/C10H8N2O3/c1-12-5-11-7-4-6(2-3-8(7)12)9(13)10(14)15/h2-5H,1H3,(H,14,15)
BBGIDTPDGVEIRY-UHFFFAOYSA-N
CN1C=NC2=C1C=CC(=C2)C(=O)C(=O)O
C10H8N2O3
CN1C=NC2=C1C=CC(=C2)C(=O)C(=O)O
2-(1-methylbenzimidazol-5-yl)-2-oxoacetic acid
2-(1-methyl-1H-1,3-benzodiazol-5-yl)-2-oxoacetic acid
{"alternativeParents":["CHEMONTID:0003670","CHEMONTID:0002311","CHEMONTID:0002448","CHEMONTID:0001113","CHEMONTID:0004144","CHEMONTID:0002912","CHEMONTID:0001137","CHEMONTID:0001205","CHEMONTID:0004139","CHEMONTID:0000278","CHEMONTID:0003940","CHEMONTID:0004150"],"directParent":"CHEMONTID:0000294","intermediateNodes":[...
{"us":1}
null
InChI=1S/C23H19F3N6O3/c1-4-21-28-18(12-35-21)15-9-17(23(24,25)26)20(8-13(15)2)34-11-16-14(10-27)6-5-7-19(16)32-22(33)31(3)29-30-32/h5-9,12H,4,11H2,1-3H3
BBGJRHLEUSNZLI-UHFFFAOYSA-N
CCC1=NC(=CO1)C1=CC(=C(OCC2=C(C=CC=C2C#N)N2N=NN(C)C2=O)C=C1C)C(F)(F)F
C23H19F3N6O3
null
null
2-{[4-(2-ethyl-1,3-oxazol-4-yl)-5-methyl-2-(trifluoromethyl)phenoxy]methyl}-3-(4-methyl-5-oxo-4,5-dihydro-1H-1,2,3,4-tetrazol-1-yl)benzonitrile
null
null
null
InChI=1S/C18H23NO5/c1-22-17-4-2-3-5-18(17)23-11-10-19-12-15(21)13-24-16-8-6-14(20)7-9-16/h2-9,15,19-21H,10-13H2,1H3/t15-/m0/s1
BBGNCSYSATXJNK-HNNXBMFYSA-N
COC1=C(OCCNC[C@H](O)COC2=CC=C(O)C=C2)C=CC=C1
C18H23NO5
COC1=CC=CC=C1OCCNCC(COC2=CC=C(C=C2)O)O
4-[(2S)-2-hydroxy-3-[2-(2-methoxyphenoxy)ethylamino]propoxy]phenol
4-[(2S)-2-hydroxy-3-{[2-(2-methoxyphenoxy)ethyl]amino}propoxy]phenol
null
null
null
InChI=1S/C24H18F8N6O3S/c1-36-22(39)38(35-34-36)16-3-2-4-18(42-21(25)26)15(16)10-40-17-8-7-13(9-14(17)12-5-6-12)37-11-33-19(23(27,28)29)20(37)41-24(30,31)32/h2-4,7-9,11-12,21H,5-6,10H2,1H3
BBGPDMVFSAKAEX-UHFFFAOYSA-N
CN1N=NN(C1=O)C1=C(COC2=C(C=C(C=C2)N2C=NC(=C2OC(F)(F)F)C(F)(F)F)C2CC2)C(SC(F)F)=CC=C1
C24H18F8N6O3S
null
null
1-[2-({2-cyclopropyl-4-[5-(trifluoromethoxy)-4-(trifluoromethyl)-1H-imidazol-1-yl]phenoxy}methyl)-3-[(difluoromethyl)sulfanyl]phenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C25H20ClF2IN6O3/c26-13-2-1-7-30-22(13)35-16(10-15(34-35)21(27)28)23(37)32-20-14(29)8-11-9-17(36)31-19(11)18(20)24(38)33-25(5-6-25)12-3-4-12/h1-2,7-8,10,12,21H,3-6,9H2,(H,31,36)(H,32,37)(H,33,38)
BBGQLRMQAIUJME-UHFFFAOYSA-N
FC(F)C1=NN(C(=C1)C(=O)NC1=C(I)C=C2CC(=O)NC2=C1C(=O)NC1(CC1)C1CC1)C1=C(Cl)C=CC=N1
C25H20ClF2IN6O3
null
null
N-{[1,1'-bi(cyclopropane)]-1-yl}-6-[1-(3-chloropyridin-2-yl)-3-(difluoromethyl)-1H-pyrazole-5-amido]-5-iodo-2-oxo-2,3-dihydro-1H-indole-7-carboxamide
null
null
null
InChI=1S/C20H20ClN5O3S2/c1-3-26-16(6-7-24-26)29-20(28)14-9-23-18(15-5-4-13(21)8-22-15)25(19(14)27)10-17-30-11-12(2)31-17/h4-9,12,17H,3,10-11H2,1-2H3
BBGUBYADWLHWIS-UHFFFAOYSA-N
CCN1N=CC=C1OC(=O)C1=CN=C(N(CC2SCC(C)S2)C1=O)C1=CC=C(Cl)C=N1
C20H20ClN5O3S2
CCN1N=CC=C1OC(=O)C1=CN=C(N(CC2SCC(C)S2)C1=O)C1=CC=C(Cl)C=N1
null
1-ethyl-1H-pyrazol-5-yl 2-(5-chloropyridin-2-yl)-1-[(4-methyl-1,3-dithiolan-2-yl)methyl]-6-oxo-1,6-dihydropyrimidine-5-carboxylate
null
null
null
InChI=1S/C12H23BrO/c1-11-7-3-4-8-12(11)14-10-6-2-5-9-13/h11-12H,2-10H2,1H3
BBGWAGUSWZVRLB-UHFFFAOYSA-N
CC1CCCCC1OCCCCCBr
C12H23BrO
CC1CCCCC1OCCCCCBr
1-(5-bromopentoxy)-2-methylcyclohexane
1-[(5-bromopentyl)oxy]-2-methylcyclohexane
{"alternativeParents":["CHEMONTID:0001515","CHEMONTID:0004150","CHEMONTID:0001025"],"directParent":"CHEMONTID:0001167","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecularFramework":"Aliphatic homomonocyclic compounds","subclass":"CHEMONTID:0000254","substituents":["Dialkyl ether","Hydrocarbon derivative","O...
null
null
InChI=1S/C19H15ClIN5OS2/c1-11-6-7-12(14(20)8-11)18-22-17(10-29-18)28-9-13-15(21)4-3-5-16(13)26-19(27)25(2)23-24-26/h3-8,10H,9H2,1-2H3
BBHBLNUKLCZIED-UHFFFAOYSA-N
CN1N=NN(C1=O)C1=C(CSC2=CSC(=N2)C2=C(Cl)C=C(C)C=C2)C(I)=CC=C1
C19H15ClIN5OS2
null
null
1-[2-({[2-(2-chloro-4-methylphenyl)-1,3-thiazol-4-yl]sulfanyl}methyl)-3-iodophenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C15H19ClF5NS3/c1-4-13(11(22)23,12(2,3)9-5-6-10(16)25-9)24-8-7-14(17,18)15(19,20)21/h5-6H,4,7-8H2,1-3H3,(H2,22,23)
BBHFMOQOYPVVGP-UHFFFAOYSA-N
CCC(SCCC(F)(F)C(F)(F)F)(C(N)=S)C(C)(C)C1=CC=C(Cl)S1
C15H19ClF5NS3
null
null
3-(5-chlorothiophen-2-yl)-2-ethyl-3-methyl-2-[(3,3,4,4,4-pentafluorobutyl)sulfanyl]butanethioamide
null
null
null
InChI=1S/C37H40N2O8/c1-42-30-22-26-20-24(8-12-28(26)34(44-3)36(30)46-5)10-14-32(40)38-16-7-17-39(19-18-38)33(41)15-11-25-9-13-29-27(21-25)23-31(43-2)37(47-6)35(29)45-4/h8-15,20-23H,7,16-19H2,1-6H3/b14-10+,15-11+
BBHGJDUJZJGFIM-WFYKWJGLSA-N
COC1=CC2=C(C=CC(\C=C\C(=O)N3CCCN(CC3)C(=O)\C=C\C3=CC4=C(C=C3)C(OC)=C(OC)C(OC)=C4)=C2)C(OC)=C1OC
C37H40N2O8
COC1=CC2=C(C=CC(C=CC(=O)N3CCCN(CC3)C(=O)C=CC3=CC4=C(C=C3)C(OC)=C(OC)C(OC)=C4)=C2)C(OC)=C1OC
(E)-3-(5,6,7-trimethoxynaphthalen-2-yl)-1-[4-[(E)-3-(5,6,7-trimethoxynaphthalen-2-yl)prop-2-enoyl]-1,4-diazepan-1-yl]prop-2-en-1-one
(2E)-3-(5,6,7-trimethoxynaphthalen-2-yl)-1-{4-[(2E)-3-(5,6,7-trimethoxynaphthalen-2-yl)prop-2-enoyl]-1,4-diazepan-1-yl}prop-2-en-1-one
{"intermediateNodes":[],"alternativeParents":["CHEMONTID:0000023","CHEMONTID:0000037","CHEMONTID:0000138","CHEMONTID:0000128","CHEMONTID:0002923","CHEMONTID:0001664","CHEMONTID:0004139","CHEMONTID:0000278","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0001831"],"substituents":["Cinnamic acid or derivatives","Napht...
{"ep":2,"us":2}
null
InChI=1S/C19H17N3O2/c1-2-24-19(23)10-16(18-13-22-9-8-15(18)11-20)17(12-21)14-6-4-3-5-7-14/h3-9,13,16-17H,2,10H2,1H3/t16-,17+/m0/s1
BBHGUASYVJXUBI-DLBZAZTESA-N
CCOC(=O)C[C@@H]([C@H](C#N)C1=CC=CC=C1)C1=CN=CC=C1C#N
C19H17N3O2
null
null
ethyl (3S,4S)-4-cyano-3-(4-cyanopyridin-3-yl)-4-phenylbutanoate
null
null
null
InChI=1S/C17H15F2N5O/c1-8-3-4-9(2)14-11(8)5-12(25-14)13(15(18)19)23-17-22-7-10(6-20)16(21)24-17/h3-5,7,13,15H,1-2H3,(H3,21,22,23,24)
BBHJXQSNKCZMIX-UHFFFAOYSA-N
CC1=C2OC(=CC2=C(C)C=C1)C(NC1=NC=C(C#N)C(N)=N1)C(F)F
C17H15F2N5O
null
null
4-amino-2-{[1-(4,7-dimethyl-1-benzofuran-2-yl)-2,2-difluoroethyl]amino}pyrimidine-5-carbonitrile
null
null
null
InChI=1S/C38H31NO/c1-2-39-36-26-16-15-25-35(36)38(37(39)40,27-33(29-17-7-3-8-18-29)30-19-9-4-10-20-30)28-34(31-21-11-5-12-22-31)32-23-13-6-14-24-32/h3-28H,2H2,1H3
BBHVKHDFVCKRKF-UHFFFAOYSA-N
CCN1C2=CC=CC=C2C(C1=O)(C=C(C3=CC=CC=C3)C4=CC=CC=C4)C=C(C5=CC=CC=C5)C6=CC=CC=C6
C38H31NO
CCN1C2=CC=CC=C2C(C1=O)(C=C(C3=CC=CC=C3)C4=CC=CC=C4)C=C(C5=CC=CC=C5)C6=CC=CC=C6
3,3-bis(2,2-diphenylethenyl)-1-ethylindol-2-one
3,3-bis(2,2-diphenylethenyl)-1-ethyl-2,3-dihydro-1H-indol-2-one
{"alternativeParents":["CHEMONTID:0000211","CHEMONTID:0000037","CHEMONTID:0001664","CHEMONTID:0000160","CHEMONTID:0004139","CHEMONTID:0000278","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0001831"],"directParent":"CHEMONTID:0000369","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecularFramework":"Aromat...
null
null
InChI=1S/C19H13BrClF4NO2/c20-12-4-1-3-11(9-12)15(10-26)13(7-8-28-18(27)19(23,24)25)14-5-2-6-16(21)17(14)22/h1-6,9,13,15H,7-8H2/t13-,15+/m0/s1
BBHWUASCJJLHTN-DZGCQCFKSA-N
FC1=C(C=CC=C1Cl)[C@H](CCOC(=O)C(F)(F)F)[C@H](C#N)C1=CC(Br)=CC=C1
C19H13BrClF4NO2
null
null
(3R,4S)-4-(3-bromophenyl)-3-(3-chloro-2-fluorophenyl)-4-cyanobutyl 2,2,2-trifluoroacetate
null
null
null
InChI=1S/C23H20N3O.2C17H20N.Ir/c1-13-9-15-12-25-17-6-5-16(21-20(17)19(15)22(26-13)27-21)18-10-14(7-8-24-18)11-23(2,3)4;2*1-13-5-8-15(9-6-13)16-10-7-14(12-18-16)11-17(2,3)4;/h6-10,12H,11H2,1-4H3;2*5-8,10,12H,11H2,1-4H3;/q3*-1;+3/i3*1D3,11D2;
BBHYBVSBHNZRKP-CCXAOUPPSA-N
[2H]C([2H])([2H])C1=CC=C2C3=CC=C(C=[N]3[Ir+3]345([C-]2=C1)[C-]1=CC(=CC=C1C1=CC=C(C=[N]31)C([2H])([2H])C(C)(C)C)C([2H])([2H])[2H])C([2H])([2H])C(C)(C)C.[2H]C([2H])([2H])C1=CC2=CN=C3C=[C-]4C(=C4OC(=N1)C2=C34)C1=CC(=CC=[N]51)C([2H])([2H])C(C)(C)C
C57H60IrN5O
null
null
null
null
null
null
InChI=1S/C24H29FN4O4/c1-5-29(23(32)33-6-2)15-24(21(30)27-20-10-8-7-9-19(20)25)18(14-28(4)22(24)31)17-12-11-16(3)26-13-17/h7-13,18H,5-6,14-15H2,1-4H3,(H,27,30)
BBHYJNLQKZSCNH-UHFFFAOYSA-N
CCOC(=O)N(CC)CC1(C(CN(C)C1=O)C1=CN=C(C)C=C1)C(=O)NC1=C(F)C=CC=C1
C24H29FN4O4
null
null
ethyl N-ethyl-N-({3-[(2-fluorophenyl)carbamoyl]-1-methyl-4-(6-methylpyridin-3-yl)-2-oxopyrrolidin-3-yl}methyl)carbamate
null
null
null
InChI=1S/C10H7FN2O3/c1-5-12-13-9(16-5)8-4-6(11)2-3-7(8)10(14)15/h2-4H,1H3,(H,14,15)
BBIBFYRASHOXAD-UHFFFAOYSA-N
CC1=NN=C(O1)C2=C(C=CC(=C2)F)C(=O)O
C10H7FN2O3
CC1=NN=C(O1)C2=C(C=CC(=C2)F)C(=O)O
4-fluoro-2-(5-methyl-1,3,4-oxadiazol-2-yl)benzoic acid
4-fluoro-2-(5-methyl-1,3,4-oxadiazol-2-yl)benzoic acid
null
null
null
InChI=1S/C17H12F6N2O3S/c1-15(8-24,9-27-12-6-13(29-7-12)16(18,19)20)25-14(26)10-3-2-4-11(5-10)28-17(21,22)23/h2-7H,9H2,1H3,(H,25,26)
BBIBXBOVVUNVBR-UHFFFAOYSA-N
CC(COC1=CSC(=C1)C(F)(F)F)(NC(=O)C1=CC(OC(F)(F)F)=CC=C1)C#N
C17H12F6N2O3S
CC(COC1=CSC(=C1)C(F)(F)F)(NC(=O)C1=CC(OC(F)(F)F)=CC=C1)C#N
null
N-(1-cyano-1-methyl-2-{[5-(trifluoromethyl)thiophen-3-yl]oxy}ethyl)-3-(trifluoromethoxy)benzamide
null
null
null
InChI=1S/C17H12N2O3/c20-17(13-4-2-1-3-5-13)18-15-8-6-12-7-9-16(19(21)22)11-14(12)10-15/h1-11H,(H,18,20)
BBICFTYEFPILGJ-UHFFFAOYSA-N
O=C(NC1=CC2=C(C=C1)C=CC(=C2)[N](=O)=O)C1=CC=CC=C1
C17H12N2O3
null
null
N-(7-nitronaphthalen-2-yl)benzamide
null
null
null
InChI=1S/C22H17ClF3N7O4S2/c1-4-39(36,37)21-16(28-13-7-6-12(23)10-33(13)21)15-20(34)32(3)19-17(29-15)30-18(31(19)2)11-5-8-14(27-9-11)38(35)22(24,25)26/h5-10H,4H2,1-3H3
BBIGOKOXCBSVGV-UHFFFAOYSA-N
CC[S](=O)(=O)C1=C(N=C2C=CC(Cl)=CN12)C1=NC2=C(N(C)C(=N2)C2=CN=C(C=C2)[S](=O)C(F)(F)F)N(C)C1=O
C22H17ClF3N7O4S2
null
null
5-[6-chloro-3-(ethanesulfonyl)imidazo[1,2-a]pyridin-2-yl]-1,7-dimethyl-2-(6-trifluoromethanesulfinylpyridin-3-yl)-1H,6H,7H-imidazo[4,5-b]pyrazin-6-one
null
null
null
InChI=1S/C22H16BrClF6N6O2S/c1-10-7-11(18-17(23)19(31-34(18)2)38-22(28,29)30)14(24)8-16(10)39-9-12-13(21(25,26)27)5-4-6-15(12)36-20(37)35(3)32-33-36/h4-8H,9H2,1-3H3
BBIHBCZKYUNSPA-UHFFFAOYSA-N
CN1N=NN(C1=O)C1=C(CSC2=C(C)C=C(C3=C(Br)C(OC(F)(F)F)=NN3C)C(Cl)=C2)C(=CC=C1)C(F)(F)F
C22H16BrClF6N6O2S
null
null
1-{2-[({4-[4-bromo-1-methyl-3-(trifluoromethoxy)-1H-pyrazol-5-yl]-5-chloro-2-methylphenyl}sulfanyl)methyl]-3-(trifluoromethyl)phenyl}-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C20H20N4O2/c1-14-4-5-15(10-16(14)11-21)18-8-9-24(23-18)20-7-6-17(12-25-2)22-19(20)13-26-3/h4-10H,12-13H2,1-3H3
BBIKKLPFVFELDR-UHFFFAOYSA-N
COCC1=NC(COC)=C(C=C1)N1C=CC(=N1)C1=CC(C#N)=C(C)C=C1
C20H20N4O2
null
null
5-{1-[2,6-bis(methoxymethyl)pyridin-3-yl]-1H-pyrazol-3-yl}-2-methylbenzonitrile
null
null
null
InChI=1S/C23H25F2N3O3/c1-5-30-21(29)22(3,4)31-18-8-6-17(7-9-18)23(24,25)12-19-16(2)13-27-14-20(19)28-11-10-26-15-28/h6-11,13-15H,5,12H2,1-4H3
BBIMBOGURIBXFC-UHFFFAOYSA-N
CCOC(=O)C(C)(C)OC1=CC=C(C=C1)C(F)(F)CC1=C(C)C=NC=C1N1C=CN=C1
C23H25F2N3O3
null
null
ethyl 2-(4-{1,1-difluoro-2-[3-(1H-imidazol-1-yl)-5-methylpyridin-4-yl]ethyl}phenoxy)-2-methylpropanoate
null
null
null
InChI=1S/C16H21I2N3O2/c1-14(2,3)23-13(22)20-15-6-16(7-15,8-15)21-11(18)10(17)19-12(21)9-4-5-9/h9H,4-8H2,1-3H3,(H,20,22)
BBINJXUPDQBGOW-UHFFFAOYSA-N
CC(C)(C)OC(=O)NC12CC(C1)(C2)N3C(=NC(=C3I)I)C4CC4
C16H21I2N3O2
CC(C)(C)OC(=O)NC12CC(C1)(C2)N3C(=NC(=C3I)I)C4CC4
tert-butyl N-[3-(2-cyclopropyl-4,5-diiodoimidazol-1-yl)-1-bicyclo[1.1.1]pentanyl]carbamate
tert-butyl N-[3-(2-cyclopropyl-4,5-diiodo-1H-imidazol-1-yl)bicyclo[1.1.1]pentan-1-yl]carbamate
null
null
null
InChI=1S/C61H45NO/c1-59(2)45-24-12-10-22-43(45)55-50(59)34-35-51-56(55)41-20-8-9-21-42(41)57-52(36-37-54-58(57)44-23-11-17-29-53(44)63-54)62(51)40-32-30-39(31-33-40)61(38-18-6-5-7-19-38)48-27-15-13-25-46(48)60(3,4)47-26-14-16-28-49(47)61/h5-37H,1-4H3
BBIPFSXZISONHL-UHFFFAOYSA-N
CC1(C)C2=CC=CC=C2C2=C1C=CC1=C2C2=CC=CC=C2C2=C3C(OC4=CC=CC=C34)=CC=C2N1C1=CC=C(C=C1)C1(C2=CC=CC=C2)C2=CC=CC=C2C(C)(C)C2=CC=CC=C12
C61H45NO
null
null
21-[4-(10,10-dimethyl-9-phenyl-9,10-dihydroanthracen-9-yl)phenyl]-26,26-dimethyl-16-oxa-21-azaoctacyclo[20.11.0.0²,⁷.0⁸,²⁰.0⁹,¹⁷.0¹⁰,¹⁵.0²⁵,³³.0²⁷,³²]tritriaconta-1(22),2,4,6,8,10,12,14,17,19,23,25(33),27,29,31-pentadecaene
null
null
null
InChI=1S/C110H184N36O31S/c1-13-58(10)85(103(173)136-67(29-33-80(112)149)92(162)129-63(24-17-38-123-107(114)115)89(159)135-71(37-43-178-12)95(165)137-73(46-56(6)7)99(169)142-77(48-60-22-15-14-16-23-60)105(175)146-42-21-28-79(146)106(176)177)144-101(171)76(50-84(155)156)140-90(160)65(26-19-40-125-109(118)119)131-98(168)7...
BBISFMSKBLIHQI-GWAFFGCLSA-N
CC[C@H](C)[C@H](NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CC1=CN=CN1)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@@H](N)CC(C)C)[C@@H](C)O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C...
C110H184N36O31S
null
null
(2S)-1-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S,3S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S,3R)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-amino-4-methylpentanamido]-4-carboxybutanamido]-3-(1H-imidazol-5-yl)propanamido]-5-carbamimidamidopentanamido]-4-carboxybutanamido]-5-carbamimidamidopentan...
null
null
null
InChI=1S/C23H20ClN7O3S/c1-2-27-35(32,33)22-21(18-5-6-20(30-29-18)34-14-23(13-25)8-9-23)28-19-11-15(7-10-31(19)22)17-4-3-16(24)12-26-17/h3-7,10-12,27H,2,8-9,14H2,1H3
BBIUKEQPDRVVCB-UHFFFAOYSA-N
CCN[S](=O)(=O)C1=C(N=C2C=C(C=CN12)C1=CC=C(Cl)C=N1)C1=CC=C(OCC2(CC2)C#N)N=N1
C23H20ClN7O3S
null
null
7-(5-chloropyridin-2-yl)-2-{6-[(1-cyanocyclopropyl)methoxy]pyridazin-3-yl}-N-ethylimidazo[1,2-a]pyridine-3-sulfonamide
null
null
null
InChI=1S/C19H23NO4/c21-17(20-10-12-23-13-11-20)16-14-6-2-3-7-15(14)18(22)24-19(16)8-4-1-5-9-19/h2-3,6-7,16H,1,4-5,8-13H2
BBIVTVOPKATWLT-UHFFFAOYSA-N
O=C(C1C2=CC=CC=C2C(=O)OC11CCCCC1)N1CCOCC1
C19H23NO4
C1CCC2(CC1)C(C3=CC=CC=C3C(=O)O2)C(=O)N4CCOCC4
4-(morpholine-4-carbonyl)spiro[4H-isochromene-3,1'-cyclohexane]-1-one
4-(morpholine-4-carbonyl)-1,4-dihydrospiro[2-benzopyran-3,1'-cyclohexan]-1-one
{"alternativeparents":["CHEMONTID:0000392","CHEMONTID:0002448","CHEMONTID:0001664","CHEMONTID:0000050","CHEMONTID:0001238","CHEMONTID:0004140","CHEMONTID:0001167","CHEMONTID:0004139","CHEMONTID:0000278","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0001831"],"class":"CHEMONTID:0000123","directparent":"CHEMONTID:00...
null
null
InChI=1S/C17H15F6NOS/c18-11-5-12(19)15(13(20)6-11)25-7-10-8-26-16(17(21,22)23)14(10)9-1-3-24-4-2-9/h5-6,8-9,24H,1-4,7H2
BBIVVEOEIOCUKT-UHFFFAOYSA-N
FC1=CC(F)=C(OCC2=CSC(=C2C2CCNCC2)C(F)(F)F)C(F)=C1
C17H15F6NOS
FC1=CC(F)=C(OCC2=CSC(=C2C2CCNCC2)C(F)(F)F)C(F)=C1
null
4-[2-(trifluoromethyl)-4-[(2,4,6-trifluorophenoxy)methyl]thiophen-3-yl]piperidine
null
null
null