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chemical-structure

Dataset card Data Studio Files
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 Community
inchi
stringlengths
12
2.63k
inchi_key
stringlengths
27
27
isometric_smiles
stringlengths
2
3.5k
⌀
mol_formula
stringlengths
1
26
canonical_smiles
stringlengths
1
1.1k
⌀
iupac_name
stringlengths
5
1.3k
⌀
jchem_name
stringlengths
5
2.25k
⌀
classyfire_classification
stringlengths
185
2.81k
⌀
patent_count
stringlengths
8
804
⌀
compound_name
stringclasses
485 values
InChI=1S/C26H34O4/c1-25(2,3)21-13-9-19(10-14-21)23(27)29-17-7-8-18-30-24(28)20-11-15-22(16-12-20)26(4,5)6/h9-16H,7-8,17-18H2,1-6H3
BMDHJIBNYFGSFZ-UHFFFAOYSA-N
CC(C)(C)C1=CC=C(C=C1)C(=O)OCCCCOC(=O)C1=CC=C(C=C1)C(C)(C)C
C26H34O4
CC(C)(C)C1=CC=C(C=C1)C(=O)OCCCCOC(=O)C1=CC=C(C=C1)C(C)(C)C
4-(4-tert-butylbenzoyl)oxybutyl 4-tert-butylbenzoate
4-(4-tert-butylbenzoyloxy)butyl 4-tert-butylbenzoate
{"alternativeParents":["CHEMONTID:0002811","CHEMONTID:0000321","CHEMONTID:0001238","CHEMONTID:0000323","CHEMONTID:0003940","CHEMONTID:0004150"],"directParent":"CHEMONTID:0001350","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecularFramework":"Aromatic homomonocyclic compounds","subclass":"CHEMONTID:0000176",...
{"us":2}
null
InChI=1S/C41H41N2OS2.HI/c1-4-42-34-18-7-9-21-37(34)46-40(42)27-31-26-30(28-41(2,3)29-31)14-11-23-39-43(35-19-8-10-22-38(35)45-39)24-13-25-44-36-20-12-16-32-15-5-6-17-33(32)36;/h5-12,14-23,26-27H,4,13,24-25,28-29H2,1-3H3;1H/q+1;/p-1
BMDMUAWHAXVRFC-UHFFFAOYSA-M
[I-].CC[N+]1=C(SC2=CC=CC=C12)C=C1CC(C)(C)CC(C=CC=C2SC3=CC=CC=C3N2CCCOC2=CC=CC3=C2C=CC=C3)=C1
C41H41IN2OS2
[I-].CC[N+]1=C(SC2=CC=CC=C12)C=C1CC(C)(C)CC(C=CC=C2SC3=CC=CC=C3N2CCCOC2=CC=CC3=C2C=CC=C3)=C1
null
2-{[5,5-dimethyl-3-(3-{3-[3-(naphthalen-1-yloxy)propyl]-2,3-dihydro-1,3-benzothiazol-2-ylidene}prop-1-en-1-yl)cyclohex-2-en-1-ylidene]methyl}-3-ethyl-1,3-benzothiazol-3-ium iodide
null
null
null
InChI=1S/C14H14ClO6P/c1-3-19-22(18,20-4-2)21-9-5-6-10-11(7-9)14(17)12(15)8-13(10)16/h5-8H,3-4H2,1-2H3
BMDNAXIFUCVZPW-UHFFFAOYSA-N
CCO[P](=O)(OCC)OC1=CC=C2C(=O)C=C(Cl)C(=O)C2=C1
C14H14ClO6P
CCO[P+]([O-])(OCC)OC1=CC2=C(C=C1)C(=O)C=C(C2=O)Cl
2-chloro-7-[diethoxy(oxido)phosphaniumyl]oxynaphthalene-1,4-dione
7-chloro-5,8-dioxo-5,8-dihydronaphthalen-2-yl diethyl phosphate
{"alternativeparents":["CHEMONTID:0002495","CHEMONTID:0003670","CHEMONTID:0003888","CHEMONTID:0004809","CHEMONTID:0002863","CHEMONTID:0003905","CHEMONTID:0001516","CHEMONTID:0003610","CHEMONTID:0003865","CHEMONTID:0003940","CHEMONTID:0004150"],"class":"CHEMONTID:0000023","directparent":"CHEMONTID:0000153","intermediate...
null
null
InChI=1S/C3H9NO3.CH4O4S/c1-4-2-3(5,6)7;1-5-6(2,3)4/h4-7H,2H2,1H3;1H3,(H,2,3,4)
BMDNCTGAYPESBY-UHFFFAOYSA-N
CNCC(O)(O)O.COS(=O)(=O)O
C4H13NO7S
CNCC(O)(O)O.COS(=O)(=O)O
2-(methylamino)ethane-1,1,1-triol;methyl hydrogen sulfate
2-(methylamino)ethane-1,1,1-triol; methoxysulfonic acid
{"alternativeParents":["CHEMONTID:0003456","CHEMONTID:0000503","CHEMONTID:0001236","CHEMONTID:0002928","CHEMONTID:0002286","CHEMONTID:0002228","CHEMONTID:0003610","CHEMONTID:0003940","CHEMONTID:0004150"],"directParent":"CHEMONTID:0001185","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","subclass":"CHEMONTID:000345...
null
null
InChI=1S/C16H20N2O3/c1-4-21-10-13-8-6-11-5-7-12(9-14(11)13)15(18-20-3)16(19)17-2/h5,7-9H,4,6,10H2,1-3H3,(H,17,19)
BMDPJNDKXIUZMX-UHFFFAOYSA-N
CCOCC1=CCC2=CC=C(C=C12)C(=NOC)C(=O)NC
C16H20N2O3
null
null
2-[3-(ethoxymethyl)-1H-inden-5-yl]-2-(methoxyimino)-N-methylacetamide
null
null
null
InChI=1S/C15H22F3NO4S/c1-9(10-7-11(23-8-10)14(2,3)4)12(13(19)20)24(21,22)6-5-15(16,17)18/h7-9,12H,5-6H2,1-4H3,(H2,19,20)
BMDUERKKHKTKBL-UHFFFAOYSA-N
CC(C(C(N)=O)[S](=O)(=O)CCC(F)(F)F)C1=COC(=C1)C(C)(C)C
C15H22F3NO4S
null
null
3-(5-tert-butylfuran-3-yl)-2-(3,3,3-trifluoropropanesulfonyl)butanamide
null
null
null
InChI=1S/C39H43N5O6S3/c1-25(2)33(43-37(49)38(3)24-52-35(44-38)29-23-51-31(22-40)42-29)36(48)50-30(21-32(45)46)34(47)41-19-20-53-39(26-13-7-4-8-14-26,27-15-9-5-10-16-27)28-17-11-6-12-18-28/h4-18,23,25,30,33H,19-22,24,40H2,1-3H3,(H,41,47)(H,43,49)(H,45,46)/t30-,33-,38-/m0/s1
BMDUULHECLBZAV-VULHUXJZSA-N
CC(C)[C@H](NC(=O)[C@]1(C)CSC(=N1)C1=CSC(CN)=N1)C(=O)O[C@@H](CC(O)=O)C(=O)NCCSC(C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1
C39H43N5O6S3
null
null
(3S)-3-{[(2S)-2-{[(4R)-2-[2-(aminomethyl)-1,3-thiazol-4-yl]-4-methyl-4,5-dihydro-1,3-thiazol-4-yl]formamido}-3-methylbutanoyl]oxy}-3-({2-[(triphenylmethyl)sulfanyl]ethyl}carbamoyl)propanoic acid
null
null
null
InChI=1S/C21H23F3O3/c1-14-4-8-19(13-17(14)6-9-20(25)26-3)27-11-10-16-5-7-18(12-15(16)2)21(22,23)24/h4-5,7-8,12-13H,6,9-11H2,1-3H3
BMDVYVDWYQYKJJ-UHFFFAOYSA-N
COC(=O)CCC1=C(C)C=CC(OCCC2=C(C)C=C(C=C2)C(F)(F)F)=C1
C21H23F3O3
null
null
methyl 3-(2-methyl-5-{2-[2-methyl-4-(trifluoromethyl)phenyl]ethoxy}phenyl)propanoate
null
null
null
InChI=1S/C30H38N2O2/c1-22-13-15-24(16-14-22)23(2)28(33)31-19-17-30(18-20-31)21-32(27(30)25-9-5-3-6-10-25)29(34)26-11-7-4-8-12-26/h3,5-6,9-10,13-16,23,26-27H,4,7-8,11-12,17-21H2,1-2H3
BMDXKODPGUOCNO-UHFFFAOYSA-N
CC(C(=O)N1CCC2(CN(C2C2=CC=CC=C2)C(=O)C2CCCCC2)CC1)C1=CC=C(C)C=C1
C30H38N2O2
null
null
1-{2-cyclohexanecarbonyl-1-phenyl-2,7-diazaspiro[3.5]nonan-7-yl}-2-(4-methylphenyl)propan-1-one
null
null
null
InChI=1S/C22H22F2N2O2S2/c1-22(11-3-2-4-12-22)30-21(25-20-9-8-16(23)14-19(20)24)10-13-29-18-7-5-6-17(15-18)26(27)28/h5-10,13-15H,2-4,11-12H2,1H3/b13-10+,25-21?
BMEAGGVHFQZOIE-ORWPSOHFSA-N
CC1(CCCCC1)SC(\C=C\SC1=CC(=CC=C1)[N](=O)=O)=NC1=C(F)C=C(F)C=C1
C22H22F2N2O2S2
null
null
(2E)-N-(2,4-difluorophenyl)-1-[(1-methylcyclohexyl)sulfanyl]-3-[(3-nitrophenyl)sulfanyl]prop-2-en-1-imine
null
null
null
InChI=1S/C24H22F4N2O5S/c1-3-18-21-22(35-14(2)31)20(19-16(24(26,27)28)10-7-11-17(19)25)23(32)29(21)12-13-30(18)36(33,34)15-8-5-4-6-9-15/h4-11,18,21H,3,12-13H2,1-2H3
BMEAOBWNPMPIAN-UHFFFAOYSA-N
CCC1C2N(CCN1[S](=O)(=O)C1=CC=CC=C1)C(=O)C(=C2OC(C)=O)C1=C(C=CC=C1F)C(F)(F)F
C24H22F4N2O5S
null
null
2-(benzenesulfonyl)-1-ethyl-7-[2-fluoro-6-(trifluoromethyl)phenyl]-6-oxo-1H,2H,3H,4H,6H,8aH-pyrrolo[1,2-a]pyrazin-8-yl acetate
null
null
null
InChI=1S/C22H17Cl2N5O3S/c23-11-2-1-7-25-19(11)29-13(8-16(24)28-29)20(30)26-12-3-4-14-18(32-10-33-14)17(12)21(31)27-15-9-22(15)5-6-22/h1-4,7-8,15H,5-6,9-10H2,(H,26,30)(H,27,31)
BMEBWCOVIRAHIU-UHFFFAOYSA-N
ClC1=NN(C(=C1)C(=O)NC1=CC=C2SCOC2=C1C(=O)NC1CC11CC1)C1=C(Cl)C=CC=N1
C22H17Cl2N5O3S
null
null
3-chloro-1-(3-chloropyridin-2-yl)-N-[7-({spiro[2.2]pentan-1-yl}carbamoyl)-2H-1,3-benzoxathiol-6-yl]-1H-pyrazole-5-carboxamide
null
null
null
InChI=1S/C16H14I2/c17-9-15-7-13-5-11-3-1-2-4-12(11)6-14(13)8-16(15)10-18/h1-4,7-8H,5-6,9-10H2
BMEBZBSDKOKJGK-UHFFFAOYSA-N
C1C2=CC=CC=C2CC3=CC(=C(C=C31)CI)CI
C16H14I2
C1C2=CC=CC=C2CC3=CC(=C(C=C31)CI)CI
2,3-bis(iodomethyl)-9,10-dihydroanthracene
2,3-bis(iodomethyl)-9,10-dihydroanthracene
null
{"jp":2}
null
InChI=1S/C15H16F3NO6S/c1-24-13(14(20)21)10-6-8-19(9-7-10)26(22,23)12-4-2-11(3-5-12)25-15(16,17)18/h2-5H,6-9H2,1H3,(H,20,21)
BMECQHPEIVYVFC-UHFFFAOYSA-N
COC(=C1CCN(CC1)S(=O)(=O)C2=CC=C(C=C2)OC(F)(F)F)C(=O)O
C15H16F3NO6S
COC(=C1CCN(CC1)S(=O)(=O)C2=CC=C(C=C2)OC(F)(F)F)C(=O)O
2-methoxy-2-[1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-ylidene]acetic acid
2-methoxy-2-{1-[4-(trifluoromethoxy)benzenesulfonyl]piperidin-4-ylidene}acetic acid
{"alternativeParents":["CHEMONTID:0004233","CHEMONTID:0004742","CHEMONTID:0002341","CHEMONTID:0000195","CHEMONTID:0001585","CHEMONTID:0001157","CHEMONTID:0004160","CHEMONTID:0004139","CHEMONTID:0001205","CHEMONTID:0001137","CHEMONTID:0004150","CHEMONTID:0001027","CHEMONTID:0001831","CHEMONTID:0000278","CHEMONTID:000394...
{"ca":1,"cn":1,"ep":1,"jp":2,"us":1,"wo":1}
null
InChI=1S/C10H15N5/c11-6-1-7-13-8-9-2-4-10(5-3-9)14-15-12/h2-5,13H,1,6-8,11H2
BMEFOHGBGMJYMK-UHFFFAOYSA-N
NCCCNCC1=CC=C(C=C1)N=[N+]=[N-]
C10H15N5
null
null
(3-aminopropyl)[(4-azidophenyl)methyl]amine
null
null
null
InChI=1S/C39H62O5/c1-25-14-11-12-15-26(25)33(41)44-28-24-30-36(6)21-18-31(40)35(4,5)29(36)17-23-37(30,7)38(8)22-16-27(32(28)38)39(9,42)20-13-19-34(2,3)43-10/h11-12,14-15,27-32,40,42H,13,16-24H2,1-10H3/t27-,28+,29-,30+,31-,32-,36-,37+,38+,39+/m0/s1
BMEGKOHIHUBORR-WWIJJEGTSA-N
[H][C@@]1(CC[C@]2(C)[C@]1([H])[C@@H](C[C@]1([H])[C@@]3(C)CC[C@H](O)C(C)(C)[C@]3([H])CC[C@@]21C)OC(=O)C1=C(C)C=CC=C1)[C@](C)(O)CCCC(C)(C)OC
C39H62O5
COC(C)(C)CCC[C@@](C)(O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](OC(=O)c1ccccc1C)C[C@@H]1[C@@]3(C)CC[C@H](O)C(C)(C)[C@@H]3CC[C@]12C
[(3S,5R,8R,9R,10R,12R,13R,14R,17S)-3-hydroxy-17-[(2R)-2-hydroxy-6-methoxy-6-methylheptan-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-12-yl] 2-methylbenzoate
(1S,3aR,3bR,5aR,7S,9aR,9bR,11R,11aR)-7-hydroxy-1-[(2R)-2-hydroxy-6-methoxy-6-methylheptan-2-yl]-3a,3b,6,6,9a-pentamethyl-hexadecahydro-1H-cyclopenta[a]phenanthren-11-yl 2-methylbenzoate
null
null
null
InChI=1S/C14H12N4O4/c1-2-22-14(21)10-7-11-15-16-12(18(11)17-10)8-3-5-9(6-4-8)13(19)20/h3-7,15H,2H2,1H3,(H,19,20)
BMEGQRTWCPUYEC-UHFFFAOYSA-N
CCOC(=O)C1=NN2C(NN=C2C2=CC=C(C=C2)C(O)=O)=C1
C14H12N4O4
null
null
4-[6-(ethoxycarbonyl)-1H-pyrazolo[3,2-c][1,2,4]triazol-3-yl]benzoic acid
null
null
null
InChI=1S/C24H18F4N4O2S/c1-5-15-7-6-8-20(32-23(33)31(4)29-30-32)17(15)11-34-21-9-13(2)16(10-18(21)24(26,27)28)22-14(3)19(25)12-35-22/h1,6-10,12H,11H2,2-4H3
BMEKZWXKGACXBH-UHFFFAOYSA-N
CN1N=NN(C1=O)C1=C(COC2=C(C=C(C3=C(C)C(F)=CS3)C(C)=C2)C(F)(F)F)C(=CC=C1)C#C
C24H18F4N4O2S
null
null
1-(3-ethynyl-2-{[4-(4-fluoro-3-methylthiophen-2-yl)-5-methyl-2-(trifluoromethyl)phenoxy]methyl}phenyl)-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C22H19ClFN7O3S/c1-26-35(33,34)20-5-3-2-4-16(20)13-6-8-18(17(23)11-13)27-22(32)21-28-29-30-31(21)19-9-7-15(24)10-14(19)12-25/h2-11,26H,12,25H2,1H3,(H,27,32)
BMELKVIHEDGTNX-UHFFFAOYSA-N
CN[S](=O)(=O)C1=C(C=CC=C1)C1=CC(Cl)=C(NC(=O)C2=NN=NN2C2=C(CN)C=C(F)C=C2)C=C1
C22H19ClFN7O3S
CNS(=O)(=O)C1=C(C=CC=C1)C1=CC(Cl)=C(NC(=O)C2=NN=NN2C2=C(CN)C=C(F)C=C2)C=C1
null
1-[2-(aminomethyl)-4-fluorophenyl]-N-[3-chloro-2'-(methylsulfamoyl)-[1,1'-biphenyl]-4-yl]-1H-1,2,3,4-tetrazole-5-carboxamide
null
null
null
InChI=1S/C13H19NO2/c1-8-7-9(2)14-10-5-6-11(15-3)13(16-4)12(8)10/h5-6,8-9,14H,7H2,1-4H3
BMFBNQUWQUUTQV-UHFFFAOYSA-N
CC1CC(NC2=C1C(=C(C=C2)OC)OC)C
C13H19NO2
CC1CC(NC2=C1C(=C(C=C2)OC)OC)C
5,6-dimethoxy-2,4-dimethyl-1,2,3,4-tetrahydroquinoline
5,6-dimethoxy-2,4-dimethyl-1,2,3,4-tetrahydroquinoline
null
null
null
InChI=1S/C10H12O4/c1-5-6(2)10(14)7(3-8(5)11)4-9(12)13/h3,11,14H,4H2,1-2H3,(H,12,13)
BMFDAJGXRUATJY-UHFFFAOYSA-N
CC1=C(C=C(C(=C1C)O)CC(=O)O)O
C10H12O4
CC1=C(C=C(C(=C1C)O)CC(=O)O)O
2-(2,5-dihydroxy-3,4-dimethylphenyl)acetic acid
2-(2,5-dihydroxy-3,4-dimethylphenyl)acetic acid
null
{"jp":4,"ep":2,"gb":2,"us":13}
null
InChI=1S/C20H28F3N5S/c21-20(22,23)18-12-17(7-6-16(18)13-25-26-19(24)29)28-10-8-27(9-11-28)14-15-4-2-1-3-5-15/h6-7,12-13,15H,1-5,8-11,14H2,(H3,24,26,29)
BMFFNVKDSGCNLY-UHFFFAOYSA-N
NC(=S)NN=CC1=C(C=C(C=C1)N1CCN(CC2CCCCC2)CC1)C(F)(F)F
C20H28F3N5S
NC(=S)NN=CC1=C(C=C(C=C1)N1CCN(CC2CCCCC2)CC1)C(F)(F)F
[[4-[4-(cyclohexylmethyl)piperazin-1-yl]-2-(trifluoromethyl)phenyl]methylideneamino]thiourea
[({4-[4-(cyclohexylmethyl)piperazin-1-yl]-2-(trifluoromethyl)phenyl}methylidene)amino]thiourea
{"alternativeParents":["CHEMONTID:0003359","CHEMONTID:0004551","CHEMONTID:0003901","CHEMONTID:0000284","CHEMONTID:0003357","CHEMONTID:0001208","CHEMONTID:0002239","CHEMONTID:0004139","CHEMONTID:0000004","CHEMONTID:0001517","CHEMONTID:0004150","CHEMONTID:0001027"],"directParent":"CHEMONTID:0001984","intermediateNodes":[...
{"us":1}
null
InChI=1S/C23H24N2O4S.ClH/c26-30(27,20-7-2-1-3-8-20)21-15-18-5-4-6-19(22(18)24-16-21)17-25-11-9-23(10-12-25)28-13-14-29-23;/h1-8,15-16H,9-14,17H2;1H
BMFFPBRKBCAHEZ-UHFFFAOYSA-N
Cl.O=[S](=O)(C1=CC=CC=C1)C1=CC2=C(N=C1)C(CN1CCC3(CC1)OCCO3)=CC=C2
C23H25ClN2O4S
C1CN(CCC12OCCO2)CC3=CC=CC4=CC(=CN=C43)S(=O)(=O)C5=CC=CC=C5.Cl
8-[[3-(benzenesulfonyl)quinolin-8-yl]methyl]-1,4-dioxa-8-azaspiro[4.5]decane;hydrochloride
8-{[3-(benzenesulfonyl)quinolin-8-yl]methyl}-1,4-dioxa-8-azaspiro[4.5]decane hydrochloride
{"intermediateNodes":[],"alternativeParents":["CHEMONTID:0000130","CHEMONTID:0004233","CHEMONTID:0003899","CHEMONTID:0004472","CHEMONTID:0000195","CHEMONTID:0000089","CHEMONTID:0001316","CHEMONTID:0004144","CHEMONTID:0000505","CHEMONTID:0002239","CHEMONTID:0004140","CHEMONTID:0004139","CHEMONTID:0004557","CHEMONTID:000...
{"wo":2,"ep":1,"us":1}
null
InChI=1S/C11H20FO6P/c12-8-5-9(13)11(15)10(14)7(8)4-6-2-1-3-18-19(6,16)17/h6-11,13-15H,1-5H2,(H,16,17)/t6?,7-,8?,9+,10+,11+/m0/s1
BMFIUGFAUYWNEX-MCIOHCJDSA-N
C1CC(P(=O)(OC1)O)C[C@@H]2[C@H]([C@@H]([C@@H](CC2F)O)O)O
C11H20FO6P
C1CC(P(=O)(OC1)O)CC2C(CC(C(C2O)O)O)F
(1R,2R,3R,4R)-5-fluoro-4-[(2-hydroxy-2-oxo-1,2lambda5-oxaphosphinan-3-yl)methyl]cyclohexane-1,2,3-triol
3-{[(1R,2R,3R,4R)-6-fluoro-2,3,4-trihydroxycyclohexyl]methyl}-2-hydroxy-1,2λ⁵-oxaphosphinan-2-one
null
null
null
InChI=1S/C14H18O3/c1-10(15)9-13(16)17-12-8-6-5-7-11(12)14(2,3)4/h5-9,15H,1-4H3
BMFIVHGDXJCIIS-UHFFFAOYSA-N
CC(O)=CC(=O)OC1=C(C=CC=C1)C(C)(C)C
C14H18O3
null
null
2-tert-butylphenyl 3-hydroxybut-2-enoate
null
null
null
InChI=1S/C48H28N4O/c1-2-14-30(15-3-1)51-40-23-10-6-17-32(40)36-27-43-37(28-42(36)51)45-31-16-5-4-13-29(31)25-26-41(45)52(43)48-46(49-38-21-8-9-22-39(38)50-48)35-20-12-19-34-33-18-7-11-24-44(33)53-47(34)35/h1-28H
BMFJOMKGXVXZBR-UHFFFAOYSA-N
C1=CC=C(C=C1)N2C3=CC=CC=C3C4=CC5=C(C=C42)C6=C(N5C7=NC8=CC=CC=C8N=C7C9=CC=CC1=C9OC2=CC=CC=C12)C=CC1=CC=CC=C16
C48H28N4O
C1=CC=C(C=C1)N2C3=CC=CC=C3C4=CC5=C(C=C42)C6=C(N5C7=NC8=CC=CC=C8N=C7C9=CC=CC1=C9OC2=CC=CC=C12)C=CC1=CC=CC=C16
12-(3-dibenzofuran-4-ylquinoxalin-2-yl)-22-phenyl-12,22-diazahexacyclo[11.11.0.02,11.03,8.015,23.016,21]tetracosa-1(13),2(11),3,5,7,9,14,16,18,20,23-undecaene
12-(3-{8-oxatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaen-6-yl}quinoxalin-2-yl)-22-phenyl-12,22-diazahexacyclo[11.11.0.0²,¹¹.0³,⁸.0¹⁵,²³.0¹⁶,²¹]tetracosa-1(24),2(11),3,5,7,9,13,15(23),16,18,20-undecaene
null
null
null
InChI=1S/C15H29FO2SSi2/c1-9-17-13(18-10-2)11-12(16)15(21(6,7)8)19-14(11)20(3,4)5/h13H,9-10H2,1-8H3
BMFKDTNTAOQFGO-UHFFFAOYSA-N
CCOC(C1=C(SC(=C1F)[Si](C)(C)C)[Si](C)(C)C)OCC
C15H29FO2SSi2
CCOC(C1=C(SC(=C1F)[Si](C)(C)C)[Si](C)(C)C)OCC
[3-(diethoxymethyl)-4-fluoro-5-trimethylsilylthiophen-2-yl]-trimethylsilane
[3-(diethoxymethyl)-4-fluoro-5-(trimethylsilyl)thiophen-2-yl]trimethylsilane
null
null
null
InChI=1S/C23H14ClF3N4O2/c24-17-9-2-1-5-13(17)11-18-19-20(30-29-18)16-8-4-10-28-21(16)31(22(19)32)14-6-3-7-15(12-14)33-23(25,26)27/h1-10,12H,11H2,(H,29,30)
BMFLEDPHKSRYQH-UHFFFAOYSA-N
C1=CC=C(C(=C1)CC2=C3C(=NN2)C4=C(N=CC=C4)N(C3=O)C5=CC(=CC=C5)OC(F)(F)F)Cl
C23H14ClF3N4O2
C1=CC=C(C(=C1)CC2=C3C(=NN2)C4=C(N=CC=C4)N(C3=O)C5=CC(=CC=C5)OC(F)(F)F)Cl
3-[(2-chlorophenyl)methyl]-5-[3-(trifluoromethoxy)phenyl]-2H-pyrazolo[4,3-c][1,8]naphthyridin-4-one
3-[(2-chlorophenyl)methyl]-5-[3-(trifluoromethoxy)phenyl]-1H,4H,5H-pyrazolo[4,3-c]1,8-naphthyridin-4-one
null
{"ep":2,"us":2}
null
InChI=1S/C13H8BrClFN5O/c14-9-6-18-13(19-7-9)22-11-8(5-16)1-3-17-12(11)21-10(15)2-4-20-21/h1-4,6-7H,5H2
BMFOAJBBUHZBLM-UHFFFAOYSA-N
FCC1=CC=NC(N2N=CC=C2Cl)=C1OC1=NC=C(Br)C=N1
C13H8BrClFN5O
null
null
5-bromo-2-{[2-(5-chloro-1H-pyrazol-1-yl)-4-(fluoromethyl)pyridin-3-yl]oxy}pyrimidine
null
null
null
InChI=1S/C26H26BrCl2F3N6O2/c1-5-6-10-37-24(14(2)3)22(27)23(33-37)15-11-19(29)21(12-18(15)28)40-13-16-17(26(30,31)32)8-7-9-20(16)38-25(39)36(4)34-35-38/h7-9,11-12,14H,5-6,10,13H2,1-4H3
BMFOSQXDHQBDHH-UHFFFAOYSA-N
CCCCN1N=C(C(Br)=C1C(C)C)C1=CC(Cl)=C(OCC2=C(C=CC=C2C(F)(F)F)N2N=NN(C)C2=O)C=C1Cl
C26H26BrCl2F3N6O2
null
null
1-[2-({4-[4-bromo-1-butyl-5-(propan-2-yl)-1H-pyrazol-3-yl]-2,5-dichlorophenoxy}methyl)-3-(trifluoromethyl)phenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C18H16F4N4O3S2/c19-11-1-3-13(4-2-11)24-17(30)26-25-16(28)10-31-9-15(27)23-12-5-7-14(8-6-12)29-18(20,21)22/h1-8H,9-10H2,(H,23,27)(H,25,28)(H2,24,26,30)
BMFPKGHLCRTKOR-UHFFFAOYSA-N
FC1=CC=C(NC(=S)NNC(=O)CSCC(=O)NC2=CC=C(OC(F)(F)F)C=C2)C=C1
C18H16F4N4O3S2
null
null
N-{[(4-fluorophenyl)carbamothioyl]amino}-2-[({[4-(trifluoromethoxy)phenyl]carbamoyl}methyl)sulfanyl]acetamide
null
null
null
InChI=1S/C17H15F5N2O4/c1-7(2)6-8-10(16(26)27-3)12(15(18)19)23-14(17(20,21)22)11(8)13(25)9-4-5-28-24-9/h4-5,7,15H,6H2,1-3H3
BMFPQBPBKDEJIP-UHFFFAOYSA-N
COC(=O)C1=C(CC(C)C)C(C(=O)C2=NOC=C2)=C(N=C1C(F)F)C(F)(F)F
C17H15F5N2O4
null
null
methyl 2-(difluoromethyl)-4-(2-methylpropyl)-5-(1,2-oxazole-3-carbonyl)-6-(trifluoromethyl)pyridine-3-carboxylate
null
null
null
InChI=1S/C27H23NO/c1-2-10-20-19(9-1)21(15-16-24(20)28-17-7-8-18-28)27-22-11-3-5-13-25(22)29-26-14-6-4-12-23(26)27/h1-6,9-16,27H,7-8,17-18H2
BMFZMQHHTZIVOY-UHFFFAOYSA-N
C1CCN(C1)C1=CC=C(C2C3=CC=CC=C3OC3=CC=CC=C23)C2=C1C=CC=C2
C27H23NO
null
null
1-[4-(9H-xanthen-9-yl)naphthalen-1-yl]pyrrolidine
null
null
null
InChI=1S/C23H27N5O5S2/c1-27(2)35(31,32)20-10-8-19(9-11-20)34(29,30)26-21-6-3-4-7-22(21)28-16-12-18(13-17-28)33-23-24-14-5-15-25-23/h3-11,14-15,18,26H,12-13,16-17H2,1-2H3
BMGBNKLGQZHNHJ-UHFFFAOYSA-N
CN(C)S(=O)(=O)C1=CC=C(C=C1)S(=O)(=O)NC2=CC=CC=C2N3CCC(CC3)OC4=NC=CC=N4
C23H27N5O5S2
CN(C)S(=O)(=O)C1=CC=C(C=C1)S(=O)(=O)NC2=CC=CC=C2N3CCC(CC3)OC4=NC=CC=N4
4-N,4-N-dimethyl-1-N-[2-(4-pyrimidin-2-yloxypiperidin-1-yl)phenyl]benzene-1,4-disulfonamide
N1,N1-dimethyl-N4-{2-[4-(pyrimidin-2-yloxy)piperidin-1-yl]phenyl}benzene-1,4-disulfonamide
null
null
null
InChI=1S/C54H35N3/c1-3-13-36(14-4-1)38-25-29-40(30-26-38)55(41-31-27-39(28-32-41)37-15-5-2-6-16-37)42-17-11-18-43(35-42)56-50-24-12-21-46-44-19-7-9-22-48(44)57-49-23-10-8-20-45(49)47-33-34-51(56)53(52(46)50)54(47)57/h1-35H
BMGBNVHCVDKQME-UHFFFAOYSA-N
C1=CC=C(C=C1)C2=CC=C(C=C2)N(C3=CC=C(C=C3)C4=CC=CC=C4)C5=CC=CC(=C5)N6C7=C8C9=C(C=CC=C96)C1=CC=CC=C1N1C8=C(C=C7)C2=CC=CC=C21
C54H35N3
C1=CC=C(C=C1)C2=CC=C(C=C2)N(C3=CC=C(C=C3)C4=CC=CC=C4)C5=CC=CC(=C5)N6C7=C8C9=C(C=CC=C96)C1=CC=CC=C1N1C8=C(C=C7)C2=CC=CC=C21
3-(14,26-diazaheptacyclo[12.10.1.13,24.02,7.08,13.015,20.021,25]hexacosa-1(24),2(7),3,5,8,10,12,15,17,19,21(25),22-dodecaen-26-yl)-N,N-bis(4-phenylphenyl)aniline
N-{[1,1'-biphenyl]-4-yl}-N-(3-{14,26-diazaheptacyclo[12.10.1.1³,²⁴.0²,⁷.0⁸,¹³.0¹⁵,²⁰.0²¹,²⁵]hexacosa-1(24),2,4,6,8,10,12,15,17,19,21(25),22-dodecaen-26-yl}phenyl)-[1,1'-biphenyl]-4-amine
null
null
null
InChI=1S/C23H26F3N3O3S/c1-14(2)3-4-16-5-6-19(31-16)18-13-33-22(27-18)15-7-9-29(10-8-15)21(30)12-17-11-20(28-32-17)23(24,25)26/h5-6,11,13-15H,3-4,7-10,12H2,1-2H3
BMGBOFGZDSAFIU-UHFFFAOYSA-N
CC(C)CCC1=CC=C(O1)C1=CSC(=N1)C1CCN(CC1)C(=O)CC1=CC(=NO1)C(F)(F)F
C23H26F3N3O3S
null
null
1-(4-{4-[5-(3-methylbutyl)furan-2-yl]-1,3-thiazol-2-yl}piperidin-1-yl)-2-[3-(trifluoromethyl)-1,2-oxazol-5-yl]ethan-1-one
null
null
null
InChI=1S/C8H15BrO/c1-6(9)4-5-7-8(2,3)10-7/h6-7H,4-5H2,1-3H3
BMGJUWSJDDFMEO-UHFFFAOYSA-N
CC(CCC1C(O1)(C)C)Br
C8H15BrO
CC(CCC1C(O1)(C)C)Br
3-(3-bromobutyl)-2,2-dimethyloxirane
3-(3-bromobutyl)-2,2-dimethyloxirane
null
null
null
InChI=1S/C18H15P.C2H3N.Br.Co/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-2-3;;/h1-15H;1H3;;/q;;-1;+1
BMGKBAQLNKRJOM-UHFFFAOYSA-N
CC#[N][Co+]([Br-])[P](C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1
C20H18BrCoNP
null
null
null
null
null
null
InChI=1S/C17H16F3NO/c1-12(21-16(22)14-5-3-2-4-6-14)11-13-7-9-15(10-8-13)17(18,19)20/h2-10,12H,11H2,1H3,(H,21,22)
BMGKSBGENFGXQQ-UHFFFAOYSA-N
CC(CC1=CC=C(C=C1)C(F)(F)F)NC(=O)C1=CC=CC=C1
C17H16F3NO
CC(CC1=CC=C(C=C1)C(F)(F)F)NC(=O)C1=CC=CC=C1
null
N-{1-[4-(trifluoromethyl)phenyl]propan-2-yl}benzamide
null
null
null
InChI=1S/C42H76N10O12S5/c1-7-23(4)33(52-40(61)30(20-66)50-34(55)24(44)19-65)41(62)48-26(11-12-32(53)54)36(57)46-28(14-17-69-6)38(59)47-27(13-16-68-5)37(58)45-25(10-8-9-15-43)35(56)49-29(18-22(2)3)39(60)51-31(21-67)42(63)64/h22-31,33,65-67H,7-21,43-44H2,1-6H3,(H,45,58)(H,46,57)(H,47,59)(H,48,62)(H,49,56)(H,50,55)(H,51,6...
BMGKVESEIRVRSA-VCVACWBZSA-N
CC[C@H](C)[C@H](NC(=O)[C@H](CS)NC(=O)[C@@H](N)CS)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CS)C(O)=O
C42H76N10O12S5
null
null
(4S)-4-{[(1S)-1-{[(1S)-1-{[(1S)-5-amino-1-{[(1S)-1-{[(1R)-1-carboxy-2-sulfanylethyl]carbamoyl}-3-methylbutyl]carbamoyl}pentyl]carbamoyl}-3-(methylsulfanyl)propyl]carbamoyl}-3-(methylsulfanyl)propyl]carbamoyl}-4-[(2S,3S)-2-[(2R)-2-[(2R)-2-amino-3-sulfanylpropanamido]-3-sulfanylpropanamido]-3-methylpentanamido]butanoic a...
null
null
null
InChI=1S/C17H16FN7O4S/c1-17(2,8-19)9-29-12-3-4-24(14(26)6-12)15-13(30(20,27)28)5-11(7-21-15)25-10-22-16(18)23-25/h3-7,10H,9H2,1-2H3,(H2,20,27,28)
BMGLFARHTKTELK-UHFFFAOYSA-N
CC(C)(COC1=CC(=O)N(C=C1)C1=C(C=C(C=N1)N1C=NC(F)=N1)[S](N)(=O)=O)C#N
C17H16FN7O4S
CC(C)(COC1=CC(=O)N(C=C1)C1=C(C=C(C=N1)N1C=NC(F)=N1)S(N)(=O)=O)C#N
null
4-(2-cyano-2,2-dimethylethoxy)-5'-(3-fluoro-1H-1,2,4-triazol-1-yl)-2-oxo-2H-[1,2'-bipyridine]-3'-sulfonamide
null
null
null
InChI=1S/C39H25ClN4/c40-39-42-37(27-13-5-2-6-14-27)41-38(43-39)31-17-9-15-28(23-31)30-21-22-34-33-19-7-8-20-35(33)44(36(34)25-30)32-18-10-16-29(24-32)26-11-3-1-4-12-26/h1-25H
BMGNYHXQPFDUFD-UHFFFAOYSA-N
ClC1=NC(=NC(=N1)C1=CC=CC(=C1)C1=CC=C2C(=C1)N(C1=CC=CC=C21)C1=CC(=CC=C1)C1=CC=CC=C1)C1=CC=CC=C1
C39H25ClN4
ClC1=NC(=NC(=N1)C1=CC=CC(=C1)C1=CC=C2C(=C1)N(C1=CC=CC=C21)C1=CC(=CC=C1)C1=CC=CC=C1)C1=CC=CC=C1
null
9-{[1,1'-biphenyl]-3-yl}-2-[3-(4-chloro-6-phenyl-1,3,5-triazin-2-yl)phenyl]-9H-carbazole
null
null
null
InChI=1S/C11H14O3/c1-14-9-3-2-7-4-8(6-12)11(13)10(7)5-9/h6,9,12H,2-5H2,1H3
BMGODHFHGBGAOZ-UHFFFAOYSA-N
COC1CCC2=C(C1)C(=O)C(C2)=CO
C11H14O3
null
null
2-(hydroxymethylidene)-6-methoxy-2,3,4,5,6,7-hexahydro-1H-inden-1-one
null
null
null
InChI=1S/C16H20N4O6/c1-4-5-12-15(19-26-18-12)17-16(21)11-7-6-10(2)14(13(11)20(22)23)25-9-8-24-3/h6-7H,4-5,8-9H2,1-3H3,(H,17,19,21)
BMGQYHWFIPDFDZ-UHFFFAOYSA-N
CCCC1=NON=C1NC(=O)C1=C(C(OCCOC)=C(C)C=C1)[N](=O)=O
C16H20N4O6
CCCC1=NON=C1NC(=O)C1=C(C(OCCOC)=C(C)C=C1)N(=O)=O
null
3-(2-methoxyethoxy)-4-methyl-2-nitro-N-(4-propyl-1,2,5-oxadiazol-3-yl)benzamide
null
null
null
InChI=1S/C19H22N2O3/c1-5-16(11-13(2)3)20-12-14(4)17(22)21(19(20)24)18(23)15-9-7-6-8-10-15/h5-10,12-13,16H,1,11H2,2-4H3
BMGWRSCQQNQXCQ-UHFFFAOYSA-N
CC(C)CC(C=C)N1C=C(C)C(=O)N(C(=O)C2=CC=CC=C2)C1=O
C19H22N2O3
null
null
3-benzoyl-5-methyl-1-(5-methylhex-1-en-3-yl)-1,2,3,4-tetrahydropyrimidine-2,4-dione
null
null
null
InChI=1S/C28H46O4/c1-17(2)21-13-11-19(5)15-25(21)31-27(29)23-9-7-8-10-24(23)28(30)32-26-16-20(6)12-14-22(26)18(3)4/h7-8,17-26H,9-16H2,1-6H3/t19-,20-,21+,22+,23+,24+,25-,26-/m1/s1
BMHBKFSHTWSLPW-UJFNSUBBSA-N
C[C@@H]1CC[C@H]([C@@H](C1)OC(=O)[C@H]2CC=CC[C@@H]2C(=O)O[C@@H]3C[C@@H](CC[C@H]3C(C)C)C)C(C)C
C28H46O4
CC1CCC(C(C1)OC(=O)C2CC=CCC2C(=O)OC3CC(CCC3C(C)C)C)C(C)C
bis[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (1S,2S)-cyclohex-4-ene-1,2-dicarboxylate
1,2-bis[(1R,2S,5R)-5-methyl-2-(propan-2-yl)cyclohexyl] (1S,2S)-cyclohex-4-ene-1,2-dicarboxylate
null
null
null
InChI=1S/C65H42N4/c1-5-19-43(20-6-1)61-53-29-13-14-30-54(53)64-67-62(44-21-7-2-8-22-44)66-63(69(61)64)45-33-37-50(38-34-45)68-59-32-18-16-28-52(59)56-42-47(36-40-60(56)68)46-35-39-58-55(41-46)51-27-15-17-31-57(51)65(58,48-23-9-3-10-24-48)49-25-11-4-12-26-49/h1-42H
BMHCRWYFZWONLX-UHFFFAOYSA-N
C1=CC=C(C=C1)C1=C2C=CC=CC2=C2N=C(N=C(N12)C1=CC=C(C=C1)N1C2=CC=CC=C2C2=CC(=CC=C12)C1=CC=C2C(=C1)C1=CC=CC=C1C2(C1=CC=CC=C1)C1=CC=CC=C1)C1=CC=CC=C1
C65H42N4
null
null
3-(9,9-diphenyl-9H-fluoren-3-yl)-9-(4-{2,6-diphenyl-[1,3,5]triazino[2,1-a]isoindol-4-yl}phenyl)-9H-carbazole
null
null
null
InChI=1S/C11H15ClN4O/c12-9-6-13-7-10(14-9)15-11(17)8-16-4-2-1-3-5-16/h6-7H,1-5,8H2,(H,14,15,17)
BMHDUNVPJYZICG-UHFFFAOYSA-N
ClC1=CN=CC(NC(=O)CN2CCCCC2)=N1
C11H15ClN4O
C1CCN(CC1)CC(=O)NC2=CN=CC(=N2)Cl
N-(6-chloropyrazin-2-yl)-2-piperidin-1-ylacetamide
N-(6-chloropyrazin-2-yl)-2-(piperidin-1-yl)acetamide
{"alternativeParents":["CHEMONTID:0003282","CHEMONTID:0000067","CHEMONTID:0000195","CHEMONTID:0003886","CHEMONTID:0001030","CHEMONTID:0004144","CHEMONTID:0002239","CHEMONTID:0001663","CHEMONTID:0004139","CHEMONTID:0004557","CHEMONTID:0001516","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0001831"],"directParent":"...
null
null
InChI=1S/C23H17N5O4/c24-10-17-4-1-14(11-25-17)3-7-20(29)26-12-15-2-5-18-16(9-15)13-28(23(18)32)19-6-8-21(30)27-22(19)31/h1-2,4-5,9,11,19H,6,8,12-13H2,(H,26,29)(H,27,30,31)
BMHGSAXBOHJVMC-UHFFFAOYSA-N
C1CC(=O)NC(=O)C1N2CC3=C(C2=O)C=CC(=C3)CNC(=O)C#CC4=CN=C(C=C4)C#N
C23H17N5O4
C1CC(=O)NC(=O)C1N2CC3=C(C2=O)C=CC(=C3)CNC(=O)C#CC4=CN=C(C=C4)C#N
3-(6-cyanopyridin-3-yl)-N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]prop-2-ynamide
3-(6-cyanopyridin-3-yl)-N-{[2-(2,6-dioxopiperidin-3-yl)-1-oxo-2,3-dihydro-1H-isoindol-5-yl]methyl}prop-2-ynamide
null
null
null
InChI=1S/C26H31F3N2O4/c1-3-18-10-11-21(19(4-2)16-18)22-23(32)25(12-14-30(15-13-25)34-17-26(27,28)29)31(24(22)33)35-20-8-6-5-7-9-20/h1,10-11,16,20,32H,4-9,12-15,17H2,2H3
BMHITNINRJBQKW-UHFFFAOYSA-N
CCC1=C(C=CC(=C1)C#C)C1=C(O)C2(CCN(CC2)OCC(F)(F)F)N(OC2CCCCC2)C1=O
C26H31F3N2O4
null
null
1-(cyclohexyloxy)-3-(2-ethyl-4-ethynylphenyl)-4-hydroxy-8-(2,2,2-trifluoroethoxy)-1,8-diazaspiro[4.5]dec-3-en-2-one
null
null
null
InChI=1S/C31H25N3/c1-31(2)25-11-5-8-14-29(25)34(30-26(31)19-20-32-30)22-17-15-21(16-18-22)33-27-12-6-3-9-23(27)24-10-4-7-13-28(24)33/h3-20,32H,1-2H3
BMHKERROKMZDKC-UHFFFAOYSA-N
CC1(C)C2=C(NC=C2)N(C2=CC=C(C=C2)N2C3=CC=CC=C3C3=CC=CC=C23)C2=CC=CC=C12
C31H25N3
null
null
9-(4-{4,4-dimethyl-1H,4H,9H-pyrrolo[2,3-b]quinolin-9-yl}phenyl)-9H-carbazole
null
null
null
InChI=1S/C22H15F3N2O5/c1-27-19(28)18(21(30-2)32-27)17-9-4-3-6-13(17)10-14(12-26)20(29)31-16-8-5-7-15(11-16)22(23,24)25/h3-11H,1-2H3
BMHLAITYAGSGPM-UHFFFAOYSA-N
COC1=C(C(=O)N(C)O1)C1=C(C=C(C#N)C(=O)OC2=CC(=CC=C2)C(F)(F)F)C=CC=C1
C22H15F3N2O5
COC1=C(C(=O)N(C)O1)C1=C(C=C(C#N)C(=O)OC2=CC(=CC=C2)C(F)(F)F)C=CC=C1
null
3-(trifluoromethyl)phenyl 2-cyano-3-[2-(5-methoxy-2-methyl-3-oxo-2,3-dihydro-1,2-oxazol-4-yl)phenyl]prop-2-enoate
null
null
null
InChI=1S/C22H17BrClF5N6O2S/c1-10-7-16(13(24)8-11(10)18-17(22(27,28)29)19(23)33(2)30-18)38-9-12-14(35-21(36)34(3)31-32-35)5-4-6-15(12)37-20(25)26/h4-8,20H,9H2,1-3H3
BMHLECNIWJJUAB-UHFFFAOYSA-N
CN1N=NN(C1=O)C1=C(CSC2=CC(C)=C(C=C2Cl)C2=NN(C)C(Br)=C2C(F)(F)F)C(OC(F)F)=CC=C1
C22H17BrClF5N6O2S
CN1N=NN(C1=O)C1=C(CSC2=CC(C)=C(C=C2Cl)C2=NN(C)C(Br)=C2C(F)(F)F)C(OC(F)F)=CC=C1
null
1-{2-[({4-[5-bromo-1-methyl-4-(trifluoromethyl)-1H-pyrazol-3-yl]-2-chloro-5-methylphenyl}sulfanyl)methyl]-3-(difluoromethoxy)phenyl}-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C11H19N3O2S/c1-4-9(15)13-7-5-10(16)14-8-6-11(12-2)17-3/h4H,1,5-8H2,2-3H3,(H,13,15)(H,14,16)
BMHMCJLOUYGFAX-UHFFFAOYSA-N
CSC(CCNC(=O)CCNC(=O)C=C)=NC
C11H19N3O2S
CSC(CCNC(=O)CCNC(=O)C=C)=NC
null
N-(2-{[3-(methylimino)-3-(methylsulfanyl)propyl]carbamoyl}ethyl)prop-2-enamide
null
null
null
InChI=1S/C13H17BrClF3N2S/c1-4-12(14,21-6-5-13(16,17)18)11(2,3)9-7-19-10(15)20-8-9/h7-8H,4-6H2,1-3H3
BMHREVQZFNLFGH-UHFFFAOYSA-N
CCC(Br)(SCCC(F)(F)F)C(C)(C)C1=CN=C(Cl)N=C1
C13H17BrClF3N2S
null
null
5-{3-bromo-2-methyl-3-[(3,3,3-trifluoropropyl)sulfanyl]pentan-2-yl}-2-chloropyrimidine
null
null
null
InChI=1S/C21H33NO/c1-8-9-17-12-16(11-10-14(2)3)20(23)19(21(17,6)7)18(13-22)15(4)5/h8,10,15-19H,1,9,11-12H2,2-7H3/t16-,17-,18-,19-/m0/s1
BMHRNBSYQCBAAD-VJANTYMQSA-N
[H][C@]1([C@@H](C#N)C(C)C)C(=O)[C@@H](CC=C(C)C)C[C@H](CC=C)C1(C)C
C21H33NO
null
null
(2S)-2-[(1R,3S,5S)-2,2-dimethyl-5-(3-methylbut-2-en-1-yl)-6-oxo-3-(prop-2-en-1-yl)cyclohexyl]-3-methylbutanenitrile
null
null
null
InChI=1S/C25H34O4/c1-3-5-6-7-8-13-20-21-15-23(26)22(25(20)21)14-18-11-9-10-12-19(18)16-28-17-24(27)29-4-2/h8-13,20-22,25H,3-7,14-17H2,1-2H3/b13-8-/t20-,21+,22+,25-/m1/s1
BMHSVAAPUNSTFH-OLKFGIMASA-N
[H][C@@]12CC(=O)[C@H](CC3=C(COCC(=O)OCC)C=CC=C3)[C@]1([H])[C@@H]2\C=C/CCCCC
C25H34O4
[H]C12CC(=O)C(CC3=C(COCC(=O)OCC)C=CC=C3)C1([H])C2C=CCCCCC
null
ethyl 2-[(2-{[(1S,2R,5S,6R)-6-[(1Z)-hept-1-en-1-yl]-3-oxobicyclo[3.1.0]hexan-2-yl]methyl}phenyl)methoxy]acetate
null
null
null
InChI=1S/C13H17FIN3O2.ClH/c1-16-13(20)18-12-9(14)4-7(5-10(12)15)11(19)6-17-8-2-3-8;/h4-5,8,11,17,19H,2-3,6H2,1H3,(H2,16,18,20);1H
BMHUCEGSCANRTO-UHFFFAOYSA-N
Cl.CNC(=O)NC1=C(F)C=C(C=C1I)C(O)CNC1CC1
C13H18ClFIN3O2
CNC(=O)NC1=C(C=C(C=C1I)C(CNC2CC2)O)F.Cl
1-[4-[2-(cyclopropylamino)-1-hydroxyethyl]-2-fluoro-6-iodophenyl]-3-methylurea;hydrochloride
1-{4-[2-(cyclopropylamino)-1-hydroxyethyl]-2-fluoro-6-iodophenyl}-3-methylurea hydrochloride
null
{"ca":1,"us":2}
null
InChI=1S/C22H28Si/c1-17-13-14-19-15-22(17)23(16-18(19)2,20-9-5-3-6-10-20)21-11-7-4-8-12-21/h3-12,17-19,22H,13-16H2,1-2H3/t17-,18-,19+,22+/m0/s1
BMHUVTHPMCCODI-PSHVLCQKSA-N
[H][C@@]12CC[C@H](C)[C@@]([H])(C1)[Si](C[C@@H]2C)(C1=CC=CC=C1)C1=CC=CC=C1
C22H28Si
null
null
(1R,4R,5R,8S)-4,8-dimethyl-2,2-diphenyl-2-silabicyclo[3.3.1]nonane
null
null
null
InChI=1S/C10H11N5O4S/c1-15-7(9(16)17)6-4-11-10(12-8(6)13-15)14-20(18,19)5-2-3-5/h4-5H,2-3H2,1H3,(H,16,17)(H,12,13,14)
BMHWRIIGZFHZNQ-UHFFFAOYSA-N
CN1N=C2N=C(N[S](=O)(=O)C3CC3)N=CC2=C1C(O)=O
C10H11N5O4S
null
null
6-cyclopropanesulfonamido-2-methyl-2H-pyrazolo[3,4-d]pyrimidine-3-carboxylic acid
null
null
null
InChI=1S/C9H17NO2S2/c1-2-11-7-8-14-9(13)10-3-5-12-6-4-10/h2-8H2,1H3
BMHXPODTLLHQDE-UHFFFAOYSA-N
CCOCCSC(=S)N1CCOCC1
C9H17NO2S2
null
null
2-ethoxyethyl morpholine-4-carbodithioate
null
null
null
InChI=1S/C69H111N23O25/c1-7-33(4)54(92-57(106)39(71)28-93)67(116)89-46(29-94)64(113)86-44(22-37-24-75-31-80-37)62(111)83-41(12-10-20-76-69(73)74)58(107)78-25-49(99)77-26-50(100)90-55(35(6)96)68(117)87-45(23-48(72)98)63(112)85-43(21-36-13-15-38(97)16-14-36)61(110)81-34(5)56(105)82-42(17-18-51(101)102)60(109)88-47(30-95)...
BMIAANNWTOGGAN-LFXLXVNASA-N
CC[C@H](C)[C@H](NC(=O)[C@@H](N)CO)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC1=CN=CN1)C(=O)N[C@@H](CCCNC(N)=N)C(=O)NCC(=O)NCC(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCCCN)C(=O)NCC(O)=O
C69H111N23O25
null
null
(4S)-4-{[(1S)-1-{[(1S)-1-{[(1S)-5-amino-1-[(carboxymethyl)carbamoyl]pentyl]carbamoyl}-2-methylpropyl]carbamoyl}-2-hydroxyethyl]carbamoyl}-4-[(2S)-2-[(2S)-2-[(2S)-2-[(2S,3R)-2-(2-{2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S,3S)-2-[(2S)-2-amino-3-hydroxypropanamido]-3-methylpentanamido]-3-hydroxypropanamido]-3-(1H-imidazol-5-yl)propa...
null
null
null
InChI=1S/C22H21N5O3S/c1-4-16-10-11-18(30-22-23-12-17(13-24-22)31(3,28)29)20(26-16)21-19(25-14-27(21)2)15-8-6-5-7-9-15/h5-14H,4H2,1-3H3
BMICJXMECJJFJB-UHFFFAOYSA-N
CCC1=NC(C2=C(N=CN2C)C2=CC=CC=C2)=C(OC2=NC=C(C=N2)[S](C)(=O)=O)C=C1
C22H21N5O3S
null
null
2-{[6-ethyl-2-(1-methyl-4-phenyl-1H-imidazol-5-yl)pyridin-3-yl]oxy}-5-methanesulfonylpyrimidine
null
null
null
InChI=1S/C33H62OSi/c1-9-35(10-2,11-3)34-27-19-21-32(7)26(23-27)15-16-28-30-18-17-29(25(6)14-12-13-24(4)5)33(30,8)22-20-31(28)32/h24-31H,9-23H2,1-8H3/t25-,26+,27+,28+,29-,30+,31+,32+,33-/m1/s1
BMICYKFSFUHEDG-FOLUXKCPSA-N
CC[Si](CC)(CC)O[C@H]1CC[C@]2([C@H](C1)CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CC[C@@H]4[C@H](C)CCCC(C)C)C)C
C33H62OSi
CC[Si](CC)(CC)OC1CCC2(C(C1)CCC3C2CCC4(C3CCC4C(C)CCCC(C)C)C)C
[(3S,5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy-triethylsilane
{[(1R,3aS,3bR,5aS,7S,9aS,9bS,11aR)-9a,11a-dimethyl-1-[(2R)-6-methylheptan-2-yl]-hexadecahydro-1H-cyclopenta[a]phenanthren-7-yl]oxy}triethylsilane
{"alternativeParents":["CHEMONTID:0004479","CHEMONTID:0003200","CHEMONTID:0003998","CHEMONTID:0000323","CHEMONTID:0004150"],"directParent":"CHEMONTID:0001469","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecularFramework":"Aliphatic homopolycyclic compounds","subclass":"CHEMONTID:0003566","substituents":["Ch...
null
null
InChI=1S/C19H24F3NO3SSi/c1-18(2,3)28(4,5)17-15(23-14-10-7-6-8-11-14)12-9-13-16(17)26-27(24,25)19(20,21)22/h6-13,23H,1-5H3
BMIGNORWWXYMPU-UHFFFAOYSA-N
CC(C)(C)[Si](C)(C)C1=C(O[S](=O)(=O)C(F)(F)F)C=CC=C1NC1=CC=CC=C1
C19H24F3NO3SSi
null
null
2-(tert-butyldimethylsilyl)-3-(phenylamino)phenyl trifluoromethanesulfonate
null
null
null
InChI=1S/C19H13BCl2FNO3S/c21-13-3-1-11(2-4-13)19(24-27-10-15-5-6-17(23)28-15)16-8-14(22)7-12-9-26-20(25)18(12)16/h1-8,25H,9-10H2
BMIHXPSYPWTKHX-UHFFFAOYSA-N
OB1OCC2=CC(Cl)=CC(C(=NOCC3=CC=C(F)S3)C3=CC=C(Cl)C=C3)=C12
C19H13BCl2FNO3S
null
null
5-chloro-7-[(4-chlorophenyl)({[(5-fluorothiophen-2-yl)methoxy]imino})methyl]-1,3-dihydro-2,1-benzoxaborol-1-ol
null
null
null
InChI=1S/C14H6ClF3N2O/c15-8-3-1-2-6(12(8)18)13-19-11-5-10(17)9(16)4-7(11)14(21)20-13/h1-5H,(H,19,20,21)
BMIINNSQNDDIKD-UHFFFAOYSA-N
C1=CC(=C(C(=C1)Cl)F)C2=NC3=CC(=C(C=C3C(=O)N2)F)F
C14H6ClF3N2O
C1=CC(=C(C(=C1)Cl)F)C2=NC3=CC(=C(C=C3C(=O)N2)F)F
2-(3-chloro-2-fluorophenyl)-6,7-difluoro-3H-quinazolin-4-one
2-(3-chloro-2-fluorophenyl)-6,7-difluoro-1,4-dihydroquinazolin-4-one
null
null
null
InChI=1S/C22H20BrF2N5O3S/c1-4-13-10-14(20-26-12(2)19(23)33-20)8-9-17(13)32-11-15-16(30-22(31)29(3)27-28-30)6-5-7-18(15)34-21(24)25/h5-10,21H,4,11H2,1-3H3
BMIINOJVBSTTML-UHFFFAOYSA-N
CCC1=C(OCC2=C(C=CC=C2SC(F)F)N2N=NN(C)C2=O)C=CC(=C1)C1=NC(C)=C(Br)O1
C22H20BrF2N5O3S
CCC1=C(OCC2=C(C=CC=C2SC(F)F)N2N=NN(C)C2=O)C=CC(=C1)C1=NC(C)=C(Br)O1
null
1-(2-{[4-(5-bromo-4-methyl-1,3-oxazol-2-yl)-2-ethylphenoxy]methyl}-3-[(difluoromethyl)sulfanyl]phenyl)-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C21H20N6O4/c1-11-19(12(2)31-27-11)26-21(28)25-18-10-22-15-7-6-14(23-20(15)24-18)13-5-8-16(29-3)17(9-13)30-4/h5-10H,1-4H3,(H2,23,24,25,26,28)
BMIMWJGHXXCCFF-UHFFFAOYSA-N
COC1=C(OC)C=C(C=C1)C1=NC2=C(C=C1)N=CC(NC(=O)NC1=C(C)ON=C1C)=N2
C21H20N6O4
CC1=C(C(=NO1)C)NC(=O)NC2=CN=C3C=CC(=NC3=N2)C4=CC(=C(C=C4)OC)OC
1-[6-(3,4-dimethoxyphenyl)pyrido[2,3-b]pyrazin-3-yl]-3-(3,5-dimethyl-1,2-oxazol-4-yl)urea
1-[6-(3,4-dimethoxyphenyl)pyrido[2,3-b]pyrazin-3-yl]-3-(3,5-dimethyl-1,2-oxazol-4-yl)urea
{"intermediateNodes":[],"alternativeParents":["CHEMONTID:0004111","CHEMONTID:0004405","CHEMONTID:0000138","CHEMONTID:0004742","CHEMONTID:0000128","CHEMONTID:0003886","CHEMONTID:0000067","CHEMONTID:0000081","CHEMONTID:0004144","CHEMONTID:0000517","CHEMONTID:0004140","CHEMONTID:0004139","CHEMONTID:0000278","CHEMONTID:000...
{"sg":1,"us":8}
null
InChI=1S/C20H22BrCl4O3PS/c1-4-27-29(26,30-12-13(2)3)28-19-16(21)10-15(11-17(19)22)18(20(23,24)25)14-8-6-5-7-9-14/h5-11,13,18H,4,12H2,1-3H3
BMIREFPQGUZMLA-UHFFFAOYSA-N
CCO[P](=O)(OC1=C(Br)C=C(C=C1Cl)C(C1=CC=CC=C1)C(Cl)(Cl)Cl)SCC(C)C
C20H22BrCl4O3PS
null
null
2-bromo-6-chloro-4-(2,2,2-trichloro-1-phenylethyl)phenyl ethyl [(2-methylpropyl)sulfanyl]phosphonate
null
null
null
InChI=1S/C16H21F3N4O3S/c1-9-8-12(26-13(24)10-4-3-5-10)23(15(25)22(9)2)14-20-11(21-27-14)6-7-16(17,18)19/h9-10,12H,3-8H2,1-2H3
BMIRIGKLSOHYAV-UHFFFAOYSA-N
CC1CC(OC(=O)C2CCC2)N(C2=NC(CCC(F)(F)F)=NS2)C(=O)N1C
C16H21F3N4O3S
null
null
1,6-dimethyl-2-oxo-3-[3-(3,3,3-trifluoropropyl)-1,2,4-thiadiazol-5-yl]-1,3-diazinan-4-yl cyclobutanecarboxylate
null
null
null
InChI=1S/C16H12F3NO5S2/c1-15(23,16(17,18)19)14(22)20-9-2-3-10-11(6-9)27(24,25)7-8-4-5-26-13(8)12(10)21/h2-6,23H,7H2,1H3,(H,20,22)
BMIRKVRGHIRABE-UHFFFAOYSA-N
CC(O)(C(=O)NC1=CC=C2C(=C1)[S](=O)(=O)CC1=C(SC=C1)C2=O)C(F)(F)F
C16H12F3NO5S2
CC(C(=O)NC1=CC2=C(C=C1)C(=O)C3=C(CS2(=O)=O)C=CS3)(C(F)(F)F)O
3,3,3-trifluoro-2-hydroxy-2-methyl-N-(5,5,10-trioxo-4H-thieno[3,2-c][1]benzothiepin-7-yl)propanamide
3,3,3-trifluoro-2-hydroxy-2-methyl-N-{2,9,9-trioxo-4,9λ⁶-dithiatricyclo[8.4.0.0³,⁷]tetradeca-1(14),3(7),5,10,12-pentaen-12-yl}propanamide
{"alternativeparents":["CHEMONTID:0003282","CHEMONTID:0003670","CHEMONTID:0002448","CHEMONTID:0000097","CHEMONTID:0001670","CHEMONTID:0000505","CHEMONTID:0004144","CHEMONTID:0001663","CHEMONTID:0002609","CHEMONTID:0001517","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0001027"],"class":"CHEMONTID:0000231","directp...
{"ca":1,"ep":3,"us":1}
null
InChI=1S/C19H20FNOS/c1-21-10-8-13(9-11-21)19(22)15-4-2-3-5-17(15)23-18-12-14(20)6-7-16(18)19/h2-7,12-13,22H,8-11H2,1H3
BMJAEFAFDQQSOL-UHFFFAOYSA-N
CN1CCC(CC1)C2(C3=C(C=C(C=C3)F)SC4=CC=CC=C42)O
C19H20FNOS
CN1CCC(CC1)C2(C3=C(C=C(C=C3)F)SC4=CC=CC=C42)O
3-fluoro-9-(1-methylpiperidin-4-yl)thioxanthen-9-ol
3-fluoro-9-(1-methylpiperidin-4-yl)-9H-thioxanthen-9-ol
{"alternativeParents":["CHEMONTID:0003864","CHEMONTID:0003899","CHEMONTID:0000195","CHEMONTID:0002448","CHEMONTID:0001031","CHEMONTID:0001670","CHEMONTID:0002239","CHEMONTID:0004139","CHEMONTID:0001517","CHEMONTID:0004150"],"directParent":"CHEMONTID:0000199","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecul...
{"ca":1,"us":1}
null
InChI=1S/C13H15N3/c1-15-10-7-11-5-2-3-6-12(11)13(15)16-9-4-8-14-16/h2-6,8-9,13H,7,10H2,1H3
BMJAJKPCHAABQJ-UHFFFAOYSA-N
CN1CCC2=CC=CC=C2C1N1C=CC=N1
C13H15N3
null
null
2-methyl-1-(1H-pyrazol-1-yl)-1,2,3,4-tetrahydroisoquinoline
null
null
null
InChI=1S/C32H45FO4/c1-3-5-7-9-10-11-12-13-15-25-35-29-21-23-31(24-22-29)37-32(34)27-17-19-30(20-18-27)36-26-28(33)16-14-8-6-4-2/h3,17-24,28H,1,4-16,25-26H2,2H3
BMJCECYPNYRZPA-UHFFFAOYSA-N
CCCCCCC(F)COC1=CC=C(C=C1)C(=O)OC1=CC=C(OCCCCCCCCCC=C)C=C1
C32H45FO4
CCCCCCC(COC1=CC=C(C=C1)C(=O)OC2=CC=C(C=C2)OCCCCCCCCCC=C)F
(4-undec-10-enoxyphenyl) 4-(2-fluorooctoxy)benzoate
4-(undec-10-en-1-yloxy)phenyl 4-[(2-fluorooctyl)oxy]benzoate
{"alternativeParents":["CHEMONTID:0002319","CHEMONTID:0001350","CHEMONTID:0004742","CHEMONTID:0002341","CHEMONTID:0000321","CHEMONTID:0000128","CHEMONTID:0001238","CHEMONTID:0001517","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0001027"],"directParent":"CHEMONTID:0001645","intermediateNodes":[],"kingdom":"CHEMONT...
{"ep":3,"us":1}
null
InChI=1S/C30H26ClN3O/c31-29-27(17-10-20-32-29)28(35)19-18-26-21-34(22-33-26)30(23-11-4-1-5-12-23,24-13-6-2-7-14-24)25-15-8-3-9-16-25/h1-17,20-22,28,35H,18-19H2
BMJDHNIUMWLUBI-UHFFFAOYSA-N
C1=CC=C(C=C1)C(C2=CC=CC=C2)(C3=CC=CC=C3)N4C=C(N=C4)CCC(C5=C(N=CC=C5)Cl)O
C30H26ClN3O
C1=CC=C(C=C1)C(C2=CC=CC=C2)(C3=CC=CC=C3)N4C=C(N=C4)CCC(C5=C(N=CC=C5)Cl)O
1-(2-chloro-3-pyridinyl)-3-(1-tritylimidazol-4-yl)propan-1-ol
1-(2-chloropyridin-3-yl)-3-[1-(triphenylmethyl)-1H-imidazol-4-yl]propan-1-ol
null
{"jp":1}
null
InChI=1S/C21H26N2O4S/c1-21(2,3)27-20(24)22-18-13-17-11-7-8-12-19(17)23(14-18)28(25,26)15-16-9-5-4-6-10-16/h4-12,18H,13-15H2,1-3H3,(H,22,24)
BMJFJOWDRRFWJA-UHFFFAOYSA-N
CC(C)(C)OC(=O)NC1CN(C2=CC=CC=C2C1)[S](=O)(=O)CC1=CC=CC=C1
C21H26N2O4S
null
null
tert-butyl N-(1-phenylmethanesulfonyl-1,2,3,4-tetrahydroquinolin-3-yl)carbamate
null
null
null
InChI=1S/C11H16N4OS/c16-11(10-13-1-6-17-10)15-4-2-14(3-5-15)9-7-12-8-9/h1,6,9,12H,2-5,7-8H2
BMJMMLYFIUGLBN-UHFFFAOYSA-N
C1CN(CCN1C2CNC2)C(=O)C3=NC=CS3
C11H16N4OS
C1CN(CCN1C2CNC2)C(=O)C3=NC=CS3
[4-(azetidin-3-yl)piperazin-1-yl]-(1,3-thiazol-2-yl)methanone
1-(azetidin-3-yl)-4-(1,3-thiazole-2-carbonyl)piperazine
{"intermediateNodes":["CHEMONTID:0002007"],"alternativeParents":["CHEMONTID:0004817","CHEMONTID:0003357","CHEMONTID:0001664","CHEMONTID:0004144","CHEMONTID:0002239","CHEMONTID:0000102","CHEMONTID:0000347","CHEMONTID:0002228","CHEMONTID:0004139","CHEMONTID:0000323","CHEMONTID:0003940","CHEMONTID:0004150"],"substituents"...
{"jp":11,"wo":8,"ep":3,"ca":8,"us":32}
null
InChI=1S/C12H26O2/c1-11(2)5-7-13-9-10-14-8-6-12(3)4/h11-12H,5-10H2,1-4H3
BMJMPMPRZVKSLC-UHFFFAOYSA-N
CC(C)CCOCCOCCC(C)C
C12H26O2
CC(C)CCOCCOCCC(C)C
3-methyl-1-[2-(3-methylbutoxy)ethoxy]butane
3-methyl-1-[2-(3-methylbutoxy)ethoxy]butane
{"alternativeParents":["CHEMONTID:0004150"],"directParent":"CHEMONTID:0001167","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecularFramework":"Aliphatic acyclic compounds","subclass":"CHEMONTID:0000254","substituents":["Dialkyl ether","Hydrocarbon derivative","Aliphatic acyclic compound"],"superclass":"CHEMO...
{"ca":1,"cn":5,"de":4,"ep":9,"fi":7,"gb":7,"it":1,"jp":10,"no":1,"tw":2,"us":38}
null
InChI=1S/C47H31N7/c1-4-18-32(19-5-1)43-50-44(35-24-10-12-26-37(35)46-48-39-28-14-16-30-41(39)53(46)33-20-6-2-7-21-33)52-45(51-43)36-25-11-13-27-38(36)47-49-40-29-15-17-31-42(40)54(47)34-22-8-3-9-23-34/h1-31H
BMJNQVOGMKGQRB-UHFFFAOYSA-N
C1=CC=C(C=C1)C2=NC(=NC(=N2)C3=CC=CC=C3C4=NC5=CC=CC=C5N4C6=CC=CC=C6)C7=CC=CC=C7C8=NC9=CC=CC=C9N8C1=CC=CC=C1
C47H31N7
C1=CC=C(C=C1)C2=NC(=NC(=N2)C3=CC=CC=C3C4=NC5=CC=CC=C5N4C6=CC=CC=C6)C7=CC=CC=C7C8=NC9=CC=CC=C9N8C1=CC=CC=C1
1-phenyl-2-[2-[4-phenyl-6-[2-(1-phenylbenzimidazol-2-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]benzimidazole
1-phenyl-2-(2-{4-phenyl-6-[2-(1-phenyl-1H-1,3-benzodiazol-2-yl)phenyl]-1,3,5-triazin-2-yl}phenyl)-1H-1,3-benzodiazole
null
null
null
InChI=1S/C21H18F4N6O3S2/c1-4-12-7-13(22)8-16(31-20(32)30(3)28-29-31)14(12)9-34-19-27-15(10-35-19)18-11(2)17(5-6-26-18)36(33)21(23,24)25/h5-8,10H,4,9H2,1-3H3
BMJOZBATOKROFT-UHFFFAOYSA-N
CCC1=CC(F)=CC(N2N=NN(C)C2=O)=C1COC1=NC(=CS1)C1=C(C)C(=CC=N1)[S](=O)C(F)(F)F
C21H18F4N6O3S2
null
null
1-[3-ethyl-5-fluoro-2-({[4-(3-methyl-4-trifluoromethanesulfinylpyridin-2-yl)-1,3-thiazol-2-yl]oxy}methyl)phenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C22H23Cl3FNS2/c1-3-5-6-20(4-2)29-22(27-19-11-15(23)9-16(24)12-19)7-8-28-21-13-17(25)10-18(26)14-21/h7-14,20H,3-6H2,1-2H3/b8-7+,27-22?
BMJUVKBXZNKDAL-RNXVLWLRSA-N
CCCCC(CC)SC(\C=C\SC1=CC(Cl)=CC(F)=C1)=NC1=CC(Cl)=CC(Cl)=C1
C22H23Cl3FNS2
null
null
(2E)-3-[(3-chloro-5-fluorophenyl)sulfanyl]-N-(3,5-dichlorophenyl)-1-(heptan-3-ylsulfanyl)prop-2-en-1-imine
null
null
null
InChI=1S/C12H13F3N4O2/c1-11(2,3)21-10(20)18-8-4-5-19-9(17-8)7(6-16-19)12(13,14)15/h4-6H,1-3H3,(H,17,18,20)
BMKFUTAMQXVJOG-UHFFFAOYSA-N
CC(C)(C)OC(=O)NC1=NC2=C(C=NN2C=C1)C(F)(F)F
C12H13F3N4O2
CC(C)(C)OC(=O)NC1=NC2=C(C=NN2C=C1)C(F)(F)F
tert-butyl N-[3-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-5-yl]carbamate
tert-butyl N-[3-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-5-yl]carbamate
null
null
null
InChI=1S/C29H27F3N6O3/c1-36(27(39)19-8-23-22(9-21(19)29(30,31)32)35-26(33)24-10-34-14-37(23)24)25-13-41-28(4-5-28)20-7-15(2-3-18(20)25)38-16-6-17(38)12-40-11-16/h2-3,7-10,14,16-17,25H,4-6,11-13H2,1H3,(H2,33,35)/t16?,17?,25-/m1/s1
BMKIFBZAIYBUMC-WFUJHSFVSA-N
CN([C@@H]1COC2(CC2)C2=CC(=CC=C12)N1C2CC1COC2)C(=O)C1=C(C=C2N=C(N)C3=CN=CN3C2=C1)C(F)(F)F
C29H27F3N6O3
CN(C1COC2(CC2)C2=CC(=CC=C12)N1C2CC1COC2)C(=O)C1=C(C=C2N=C(N)C3=CN=CN3C2=C1)C(F)(F)F
null
4-amino-N-methyl-N-[(4S)-7-{3-oxa-6-azabicyclo[3.1.1]heptan-6-yl}-3,4-dihydrospiro[2-benzopyran-1,1'-cyclopropan]-4-yl]-7-(trifluoromethyl)imidazo[1,5-a]quinoxaline-8-carboxamide
null
null
null
InChI=1S/C31H26F2O4/c1-36-23-13-8-14-24-27(23)30(35)28(34)25(19-9-4-2-5-10-19)26(20-11-6-3-7-12-20)31(30,37-24)22-17-15-21(16-18-22)29(32)33/h2-18,25-26,28-29,34-35H,1H3/t25-,26-,28-,30+,31+/m1/s1
BMKMZPKEGGMCKI-ZTLBFRGQSA-N
COC1=C2C(O[C@]3([C@@H]([C@H]([C@@H](O)[C@@]23O)C2=CC=CC=C2)C2=CC=CC=C2)C2=CC=C(C=C2)C(F)F)=CC=C1
C31H26F2O4
null
null
(2S,3R,4S,5S,6R)-6-[4-(difluoromethyl)phenyl]-12-methoxy-4,5-diphenyl-7-oxatricyclo[6.4.0.0²,⁶]dodeca-1(12),8,10-triene-2,3-diol
null
null
null
InChI=1S/C16H20IN3S/c1-10(2)6-7-19-9-12-13(17)4-5-14-15(12)20(8-11(19)3)16(21)18-14/h4-6,11H,7-9H2,1-3H3,(H,18,21)/t11-/m0/s1
BMKOEEUUPGLZMF-NSHDSACASA-N
C[C@H]1CN2C(=S)NC3=CC=C(I)C(CN1CC=C(C)C)=C23
C16H20IN3S
CC(C)=CCN1Cc2c(I)ccc3[nH]c(=S)n(c23)C[C@@H]1C
null
(11S)-7-iodo-11-methyl-10-(3-methylbut-2-en-1-yl)-1,3,10-triazatricyclo[6.4.1.0⁴,¹³]trideca-4,6,8(13)-triene-2-thione
{"alternativeParents":["CHEMONTID:0000294","CHEMONTID:0003899","CHEMONTID:0001336","CHEMONTID:0002311","CHEMONTID:0002337","CHEMONTID:0002448","CHEMONTID:0001032","CHEMONTID:0004144","CHEMONTID:0002239","CHEMONTID:0001209","CHEMONTID:0004139","CHEMONTID:0004557","CHEMONTID:0001518","CHEMONTID:0004150"],"directParent":"...
null
null
InChI=1S/C27H44N2O7S/c1-6-20(7-2)26-25(27(30)31)22(21-8-9-23-24(16-21)36-15-14-35-23)17-28(26)10-11-29(12-13-34-5)37(32,33)18-19(3)4/h8-9,16,19-20,22,25-26H,6-7,10-15,17-18H2,1-5H3,(H,30,31)/t22-,25-,26+/m1/s1
BMKPEAMBJONGTF-RCXJIHSJSA-N
CCC(CC)[C@H]1[C@@H]([C@H](CN1CCN(CCOC)[S](=O)(=O)CC(C)C)C1=CC=C2OCCOC2=C1)C(O)=O
C27H44N2O7S
null
null
(2S,3R,4S)-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-{2-[N-(2-methoxyethyl)2-methylpropanesulfonamido]ethyl}-2-(pentan-3-yl)pyrrolidine-3-carboxylic acid
null
null
null
InChI=1S/C24H24N4O5/c1-15(27-33)5-2-3-12-28-23(17-10-8-16(13-25)9-11-17)26-14-18(24(28)32)22(31)21-19(29)6-4-7-20(21)30/h8-11,14,29,33H,2-7,12H2,1H3
BMKPMOBMNDRDDH-UHFFFAOYSA-N
CC(CCCCN1C(=O)C(=CN=C1C1=CC=C(C=C1)C#N)C(=O)C1=C(O)CCCC1=O)=NO
C24H24N4O5
null
null
4-[5-(2-hydroxy-6-oxocyclohex-1-ene-1-carbonyl)-1-[5-(hydroxyimino)hexyl]-6-oxo-1,6-dihydropyrimidin-2-yl]benzonitrile
null
null
null
InChI=1S/C24H25ClFNO4S/c1-4-30-13-19-21(27-31-24(19)16-5-8-18(25)9-6-16)14-32-22-10-7-17(12-20(22)26)15(2)11-23(28)29-3/h5-10,12,15H,4,11,13-14H2,1-3H3
BMKRXMWYVYADEN-UHFFFAOYSA-N
CCOCC1=C(ON=C1CSC1=C(F)C=C(C=C1)C(C)CC(=O)OC)C1=CC=C(Cl)C=C1
C24H25ClFNO4S
null
null
methyl 3-[4-({[5-(4-chlorophenyl)-4-(ethoxymethyl)-1,2-oxazol-3-yl]methyl}sulfanyl)-3-fluorophenyl]butanoate
null
null
null
InChI=1S/C31H30F2N6O4S/c1-4-39(5-2)17-20-9-6-7-12-22(20)21-14-24(32)23(25(33)15-21)16-26(40)28-27(35-31(36-28)44(3,41)42)18-10-8-11-19(13-18)29-37-38-30(34)43-29/h6-15H,4-5,16-17H2,1-3H3,(H2,34,38)(H,35,36)
BMKVNVBAFZRMPF-UHFFFAOYSA-N
CCN(CC)CC1=C(C=CC=C1)C1=CC(F)=C(CC(=O)C2=C(NC(=N2)[S](C)(=O)=O)C2=CC(=CC=C2)C2=NN=C(N)O2)C(F)=C1
C31H30F2N6O4S
CCN(CC)CC1=C(C=CC=C1)C1=CC(F)=C(CC(=O)C2=C(NC(=N2)S(C)(=O)=O)C2=CC(=CC=C2)C2=NN=C(N)O2)C(F)=C1
null
1-{5-[3-(5-amino-1,3,4-oxadiazol-2-yl)phenyl]-2-methanesulfonyl-1H-imidazol-4-yl}-2-{2'-[(diethylamino)methyl]-3,5-difluoro-[1,1'-biphenyl]-4-yl}ethan-1-one
null
null
null
InChI=1S/C27H34FN3O2/c1-18-8-10-21(11-9-18)26(32)29-25-15-24(28)14-23(20(25)3)17-30-12-13-31(19(2)16-30)27(33)22-6-4-5-7-22/h8-11,14-15,19,22H,4-7,12-13,16-17H2,1-3H3,(H,29,32)/t19-/m0/s1
BMKWLORPAKYISN-IBGZPJMESA-N
C[C@H]1CN(CCN1C(=O)C2CCCC2)CC3=C(C(=CC(=C3)F)NC(=O)C4=CC=C(C=C4)C)C
C27H34FN3O2
CC1CN(CCN1C(=O)C2CCCC2)CC3=C(C(=CC(=C3)F)NC(=O)C4=CC=C(C=C4)C)C
N-[3-[[(3S)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-5-fluoro-2-methylphenyl]-4-methylbenzamide
N-(3-{[(3S)-4-cyclopentanecarbonyl-3-methylpiperazin-1-yl]methyl}-5-fluoro-2-methylphenyl)-4-methylbenzamide
{"intermediateNodes":["CHEMONTID:0004712"],"alternativeParents":["CHEMONTID:0004222","CHEMONTID:0000178","CHEMONTID:0000321","CHEMONTID:0002673","CHEMONTID:0000185","CHEMONTID:0003357","CHEMONTID:0001100","CHEMONTID:0003899","CHEMONTID:0001031","CHEMONTID:0001664","CHEMONTID:0000347","CHEMONTID:0002239","CHEMONTID:0001...
{"jp":1,"cn":1,"us":1}
null
InChI=1S/C31H35FN4O4/c1-3-39-26-13-20(12-24(21-4-5-21)28(26)22-6-7-25(32)23(14-22)16-33)17-35-18-31(19-35)15-27(34-40-31)36-10-8-30(2,9-11-36)29(37)38/h6-7,12-14,21H,3-5,8-11,15,17-19H2,1-2H3,(H,37,38)
BMLBAAZMFWDESG-UHFFFAOYSA-N
CCOC1=CC(=CC(=C1C2=CC(=C(C=C2)F)C#N)C3CC3)CN4CC5(C4)CC(=NO5)N6CCC(CC6)(C)C(=O)O
C31H35FN4O4
CCOC1=CC(=CC(=C1C2=CC(=C(C=C2)F)C#N)C3CC3)CN4CC5(C4)CC(=NO5)N6CCC(CC6)(C)C(=O)O
1-[2-[[4-(3-cyano-4-fluorophenyl)-3-cyclopropyl-5-ethoxyphenyl]methyl]-5-oxa-2,6-diazaspiro[3.4]oct-6-en-7-yl]-4-methylpiperidine-4-carboxylic acid
1-[2-({3'-cyano-2-cyclopropyl-6-ethoxy-4'-fluoro-[1,1'-biphenyl]-4-yl}methyl)-5-oxa-2,6-diazaspiro[3.4]oct-6-en-7-yl]-4-methylpiperidine-4-carboxylic acid
null
{"us":1}
null
InChI=1S/C16H16F5N3O3/c1-25-14(24-26-8-4-2-3-7-17)11-9-10(5-6-12(11)18)13-22-15(27-23-13)16(19,20)21/h5-6,9H,2-4,7-8H2,1H3
BMLCOZQKOCMYHO-UHFFFAOYSA-N
COC(=NOCCCCCF)C1=C(F)C=CC(=C1)C1=NOC(=N1)C(F)(F)F
C16H16F5N3O3
null
null
methyl 2-fluoro-N-[(5-fluoropentyl)oxy]-5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzene-1-carboximidate
null
null
null
InChI=1S/C25H30N4O5/c1-4-29-21(11-13-27-29)34-24(31)20-17-26-22(19-10-6-5-9-18(19)2)28(23(20)30)14-8-7-12-25(3)32-15-16-33-25/h5-6,9-11,13,17H,4,7-8,12,14-16H2,1-3H3
BMLKJTAFMPRJSV-UHFFFAOYSA-N
CCN1N=CC=C1OC(=O)C1=CN=C(N(CCCCC2(C)OCCO2)C1=O)C1=C(C)C=CC=C1
C25H30N4O5
null
null
1-ethyl-1H-pyrazol-5-yl 1-[4-(2-methyl-1,3-dioxolan-2-yl)butyl]-2-(2-methylphenyl)-6-oxo-1,6-dihydropyrimidine-5-carboxylate
null
null
null
InChI=1S/C31H41NO5/c1-3-5-6-7-8-9-10-11-12-13-23-37-30-18-14-26(15-19-30)28(25-32(34)35)24-31(33)27-16-20-29(21-17-27)36-22-4-2/h2,14-21,28H,3,5-13,22-25H2,1H3
BMLMTQXKDGVZAS-UHFFFAOYSA-N
CCCCCCCCCCCCOC1=CC=C(C=C1)C(CC(=O)C1=CC=C(OCC#C)C=C1)C[N](=O)=O
C31H41NO5
null
null
3-[4-(dodecyloxy)phenyl]-4-nitro-1-[4-(prop-2-yn-1-yloxy)phenyl]butan-1-one
null
null
null
InChI=1S/C6H8N.C5H5.Fe/c1-5-3-6(2)7-4-5;1-2-4-5-3-1;/h3-4H,1-2H3;1-5H;/q2*-1;+2
BMLONASNLFPVIH-UHFFFAOYSA-N
CC1=CC(=C[N-]1)C.[CH-]1C=CC=C1.[Fe+2]
C11H13FeN
CC1=CC(=C[N-]1)C.[CH-]1C=CC=C1.[Fe+2]
cyclopenta-1,3-diene;2,4-dimethylpyrrol-1-ide;iron(2+)
3,5-dimethyl-2λ⁵-aza-1-ferra-1,1'-spirobi[pentacyclo[2.2.0.0¹,³.0¹,⁵.0²,⁶]hexane]-2',3,4',5-tetraene-1,1-bis(ylium)-2-id-6'-uide
null
null
null
InChI=1S/C20H15ClF4N6O2S/c1-9-6-10(14-15(17(24)25)34-19(21)27-14)7-26-18(9)33-8-12-11(16(22)23)4-3-5-13(12)31-20(32)30(2)28-29-31/h3-7,16-17H,8H2,1-2H3
BMLSVGPBUGLKHB-UHFFFAOYSA-N
CN1N=NN(C1=O)C1=C(COC2=C(C)C=C(C=N2)C2=C(SC(Cl)=N2)C(F)F)C(=CC=C1)C(F)F
C20H15ClF4N6O2S
null
null
1-{2-[({5-[2-chloro-5-(difluoromethyl)-1,3-thiazol-4-yl]-3-methylpyridin-2-yl}oxy)methyl]-3-(difluoromethyl)phenyl}-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C29H31ClF3N5OS/c1-6-17-11-10-12-25(38-28(39)37(5)35-36-38)22(17)16-40-26-13-18(7-2)21(15-23(26)29(31,32)33)27-20(9-4)24(30)14-19(8-3)34-27/h10-15H,6-9,16H2,1-5H3
BMMAHXJUSFSQEO-UHFFFAOYSA-N
CCC1=NC(=C(CC)C(Cl)=C1)C1=C(CC)C=C(SCC2=C(C=CC=C2CC)N2N=NN(C)C2=O)C(=C1)C(F)(F)F
C29H31ClF3N5OS
null
null
1-[2-({[4-(4-chloro-3,6-diethylpyridin-2-yl)-5-ethyl-2-(trifluoromethyl)phenyl]sulfanyl}methyl)-3-ethylphenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C12H11N5O4S/c13-7-3-9(18)17-12(15-7)22-5-10(19)16-8-2-1-6(4-14-8)11(20)21/h1-4H,5H2,(H,20,21)(H,14,16,19)(H3,13,15,17,18)
BMMFNFRTIKCFNP-UHFFFAOYSA-N
C1=CC(=NC=C1C(=O)O)NC(=O)CSC2=NC(=CC(=O)N2)N
C12H11N5O4S
C1=CC(=NC=C1C(=O)O)NC(=O)CSC2=NC(=CC(=O)N2)N
6-[[2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]pyridine-3-carboxylic acid
6-{2-[(6-amino-4-oxo-1,4-dihydropyrimidin-2-yl)sulfanyl]acetamido}pyridine-3-carboxylic acid
null
{"wo":1}
null
InChI=1S/C14H31AsO2/c1-4-7-9-11-13-16-15(6-3)17-14-12-10-8-5-2/h4-14H2,1-3H3
BMMKQWIVJOOAOZ-UHFFFAOYSA-N
CCCCCCO[As](CC)OCCCCCC
C14H31AsO2
null
null
dihexyl ethylarsonite
null
null
null