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chemical-structure

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inchi
stringlengths
12
2.63k
inchi_key
stringlengths
27
27
isometric_smiles
stringlengths
2
3.5k
⌀
mol_formula
stringlengths
1
26
canonical_smiles
stringlengths
1
1.1k
⌀
iupac_name
stringlengths
5
1.3k
⌀
jchem_name
stringlengths
5
2.25k
⌀
classyfire_classification
stringlengths
185
2.81k
⌀
patent_count
stringlengths
8
804
⌀
compound_name
stringclasses
485 values
InChI=1S/C16H34O4Si/c1-10(2)21(11(3)4,12(5)6)19-9-15(18)14(8-17)16-13(7)20-16/h10-18H,8-9H2,1-7H3/t13-,14-,15-,16-/m0/s1
BFULGVCAVAKNEA-VGWMRTNUSA-N
[H][C@@]1(O[C@H]1C)[C@@H](CO)[C@@H](O)CO[Si](C(C)C)(C(C)C)C(C)C
C16H34O4Si
CC1C(O1)C(CO)C(CO[Si](C(C)C)(C(C)C)C(C)C)O
(2S,3R)-2-[(2R,3S)-3-methyloxiran-2-yl]-4-tri(propan-2-yl)silyloxybutane-1,3-diol
(2S,3R)-2-[(2R,3S)-3-methyloxiran-2-yl]-4-{[tris(propan-2-yl)silyl]oxy}butane-1,3-diol
{"alternativeParents":["CHEMONTID:0003200","CHEMONTID:0001661","CHEMONTID:0004140","CHEMONTID:0003998","CHEMONTID:0000159","CHEMONTID:0001167","CHEMONTID:0000286","CHEMONTID:0004150"],"directParent":"CHEMONTID:0004479","intermediateNodes":["CHEMONTID:0004445"],"kingdom":"CHEMONTID:0000000","molecularFramework":"Aliphat...
null
null
InChI=1S/C13H14O3/c1-8-6-9-4-2-3-5-10(9)13(16)11(8)7-12(14)15/h2-5,8,11H,6-7H2,1H3,(H,14,15)
BFUOBEWMIXBCLP-UHFFFAOYSA-N
CC1CC2=CC=CC=C2C(=O)C1CC(=O)O
C13H14O3
CC1CC2=CC=CC=C2C(=O)C1CC(=O)O
2-(3-methyl-1-oxo-3,4-dihydro-2H-naphthalen-2-yl)acetic acid
2-(3-methyl-1-oxo-1,2,3,4-tetrahydronaphthalen-2-yl)acetic acid
null
null
null
InChI=1S/C23H27N3O/c1-2-16-13-18-15-21(26-12-9-24-23(27)20(14-16)22(18)26)17-7-10-25(11-8-17)19-5-3-4-6-19/h1,13-15,17,19H,3-12H2,(H,24,27)
BFURCPGMWNWGNX-UHFFFAOYSA-N
O=C1NCCN2C(=CC3=CC(=CC1=C23)C#C)C1CCN(CC1)C1CCCC1
C23H27N3O
null
null
2-(1-cyclopentylpiperidin-4-yl)-6-ethynyl-1,10-diazatricyclo[6.4.1.0⁴,¹³]trideca-2,4,6,8(13)-tetraen-9-one
null
null
null
InChI=1S/C21H19F2N7O3S2/c1-11-13(7-24-8-15(11)25-12(2)31)16-10-34-20(26-16)33-9-14-17(30-21(32)29(3)27-28-30)5-4-6-18(14)35-19(22)23/h4-8,10,19H,9H2,1-3H3,(H,25,31)
BFUSGZDAQDHJIN-UHFFFAOYSA-N
CN1N=NN(C1=O)C1=C(COC2=NC(=CS2)C2=CN=CC(NC(C)=O)=C2C)C(SC(F)F)=CC=C1
C21H19F2N7O3S2
null
null
N-{5-[2-({2-[(difluoromethyl)sulfanyl]-6-(4-methyl-5-oxo-4,5-dihydro-1H-1,2,3,4-tetrazol-1-yl)phenyl}methoxy)-1,3-thiazol-4-yl]-4-methylpyridin-3-yl}acetamide
null
null
null
InChI=1S/C20H17F6N3O4/c1-29(13-5-7-14(8-6-13)33-20(24,25)26)27-11-12-4-9-16(19(21,22)23)15(10-12)17(28-32-3)18(30)31-2/h4-11H,1-3H3/b27-11?,28-17+
BFUSXYWAFMBRKQ-PURVVVMCSA-N
CO\N=C(\C(=O)OC)C1=C(C=CC(C=NN(C)C2=CC=C(OC(F)(F)F)C=C2)=C1)C(F)(F)F
C20H17F6N3O4
null
null
methyl (2E)-2-(methoxyimino)-2-[5-({2-methyl-2-[4-(trifluoromethoxy)phenyl]hydrazin-1-ylidene}methyl)-2-(trifluoromethyl)phenyl]acetate
null
null
null
InChI=1S/C24H27N3O4/c1-24(2,3)31-17(28)14-26-20(16-12-8-5-9-13-16)21(23(26)30)27-19(18(25)22(27)29)15-10-6-4-7-11-15/h4-13,18-21H,14,25H2,1-3H3
BFUVYKYBFXAAAH-UHFFFAOYSA-N
CC(C)(C)OC(=O)CN1C(C(N2C(C(N)C2=O)C2=CC=CC=C2)C1=O)C1=CC=CC=C1
C24H27N3O4
null
null
tert-butyl 2-{3-amino-2,2'-dioxo-4,4'-diphenyl-[1,3'-biazetidin]-1'-yl}acetate
null
null
null
InChI=1S/C45H39NO/c1-43(2)37-25-24-34-31-16-10-12-18-36(31)44(3,4)45(5,6)42(34)41(37)35-23-21-29(26-38(35)43)46(28-14-8-7-9-15-28)30-20-22-33-32-17-11-13-19-39(32)47-40(33)27-30/h7-27H,1-6H3
BFUXLOZEGRTTMX-UHFFFAOYSA-N
CC1(C2=C(C3=C1C=C(C=C3)N(C4=CC=CC=C4)C5=CC6=C(C=C5)C7=CC=CC=C7O6)C8=C(C=C2)C9=CC=CC=C9C(C8(C)C)(C)C)C
C45H39NO
CC1(C2=C(C3=C1C=C(C=C3)N(C4=CC=CC=C4)C5=CC6=C(C=C5)C7=CC=CC=C7O6)C8=C(C=C2)C9=CC=CC=C9C(C8(C)C)(C)C)C
N-(9,9,20,20,21,21-hexamethyl-6-pentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3(8),4,6,11,14,16,18-nonaenyl)-N-phenyldibenzofuran-3-amine
N-{7,7,12,12,13,13-hexamethyl-7H,12H,13H-indeno[1,2-a]phenanthren-9-yl}-N-phenyl-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaen-5-amine
null
null
null
InChI=1S/C10H9ClF9NO3S/c11-10(19,20)24-2-1-3-25(22,23)6(5-21)4-7(12,13)8(14,15)9(16,17)18/h6H,1-4H2
BFUYHCGZLREIIW-UHFFFAOYSA-N
FC(F)(Cl)OCCC[S](=O)(=O)C(CC(F)(F)C(F)(F)C(F)(F)F)C#N
C10H9ClF9NO3S
null
null
2-[3-(chlorodifluoromethoxy)propanesulfonyl]-4,4,5,5,6,6,6-heptafluorohexanenitrile
null
null
null
InChI=1S/C30H35F3N6O5S/c1-28(2)17-20-5-3-4-15-43-24-9-6-21(18-34-24)45(41,42)37-27(40)22-7-8-23(35-26(22)38(28)19-20)39-14-10-25(36-39)44-16-13-29(11-12-29)30(31,32)33/h6-10,14,18,20H,3-5,11-13,15-17,19H2,1-2H3,(H,37,40)/t20-/m1/s1
BFUZYZHERRWZPD-HXUWFJFHSA-N
[H][C@@]12CN(C3=NC(=CC=C3C(=O)N[S](=O)(=O)C3=CN=C(OCCCC1)C=C3)N1C=CC(OCCC3(CC3)C(F)(F)F)=N1)C(C)(C)C2
C30H35F3N6O5S
CC1(CC2CCCCOC3=NC=C(C=C3)S(=O)(=O)NC(=O)C4=C(N1C2)N=C(C=C4)N5C=CC(=N5)OCCC6(CC6)C(F)(F)F)C
(14R)-12,12-dimethyl-2,2-dioxo-8-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]-19-oxa-2lambda6-thia-3,9,11,21-tetrazatetracyclo[18.2.2.111,14.05,10]pentacosa-1(22),5(10),6,8,20,23-hexaen-4-one
(14R)-12,12-dimethyl-8-(3-{2-[1-(trifluoromethyl)cyclopropyl]ethoxy}-1H-pyrazol-1-yl)-19-oxa-2λ⁶-thia-3,9,11,21-tetraazatetracyclo[18.2.2.1¹¹,¹⁴.0⁵,¹⁰]pentacosa-1(22),5,7,9,20,23-hexaene-2,2,4-trione
null
null
null
InChI=1S/C8H11ClO/c9-7-3-5-1-2-6(5)4-8(7)10/h5-7H,1-4H2/t5-,6-,7+/m1/s1
BFVBILSJOXBYPC-QYNIQEEDSA-N
C1C[C@H]2[C@H]1C[C@@H](C(=O)C2)Cl
C8H11ClO
C1CC2C1CC(C(=O)C2)Cl
(1R,4S,6R)-4-chlorobicyclo[4.2.0]octan-3-one
(1R,4S,6R)-4-chlorobicyclo[4.2.0]octan-3-one
{"alternativeParents":["CHEMONTID:0003487","CHEMONTID:0001516","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0001026"],"directParent":"CHEMONTID:0004809","intermediateNodes":["CHEMONTID:0000118","CHEMONTID:0004808"],"kingdom":"CHEMONTID:0000000","molecularFramework":"Aliphatic homopolycyclic compounds","subclass":...
null
null
InChI=1S/C22H18Cl2FN3OS/c1-2-28-22(29)20(12-27-28)21(30)10-18(14-7-16(24)9-17(25)8-14)19(11-26)13-4-3-5-15(23)6-13/h3-9,12,18-19,29H,2,10H2,1H3
BFVCMQDADKIHOX-UHFFFAOYSA-N
CCN1N=CC(C(=S)CC(C(C#N)C2=CC(Cl)=CC=C2)C2=CC(Cl)=CC(F)=C2)=C1O
C22H18Cl2FN3OS
null
null
3-(3-chloro-5-fluorophenyl)-2-(3-chlorophenyl)-5-(1-ethyl-5-hydroxy-1H-pyrazol-4-yl)-5-sulfanylidenepentanenitrile
null
null
null
InChI=1S/C26H27N5O2/c32-25-14-23(29-24-6-1-2-11-30(24)25)26(33)27-15-17-7-8-18-13-19(28-22(18)12-17)16-31-20-4-3-5-21(31)10-9-20/h1-2,6-8,11-14,20-21,28H,3-5,9-10,15-16H2,(H,27,33)
BFVDZIMWJKTUSJ-UHFFFAOYSA-N
O=C(NCC1=CC=C2C=C(CN3C4CCC3CCC4)NC2=C1)C1=CC(=O)N2C=CC=CC2=N1
C26H27N5O2
O=C(NCC1=CC=C2C=C(CN3C4CCC3CCC4)NC2=C1)C1=CC(=O)N2C=CC=CC2=N1
null
N-{[2-({8-azabicyclo[3.2.1]octan-8-yl}methyl)-1H-indol-6-yl]methyl}-4-oxo-4H-pyrido[1,2-a]pyrimidine-2-carboxamide
null
null
null
InChI=1S/C19H23F3N2O2/c1-13-10-23-11-16(25-12-19(20,21)22)17(13)24(5)14-6-8-15(9-7-14)26-18(2,3)4/h6-11H,12H2,1-5H3
BFVHDTBGVYXVEZ-UHFFFAOYSA-N
CN(C1=CC=C(OC(C)(C)C)C=C1)C1=C(C)C=NC=C1OCC(F)(F)F
C19H23F3N2O2
null
null
N-[4-(tert-butoxy)phenyl]-N,3-dimethyl-5-(2,2,2-trifluoroethoxy)pyridin-4-amine
null
null
null
InChI=1S/C9H19ClN3O2P/c1-4-11(5-2)16(15)12(6-3)7-8-13(16)9(10)14/h4-8H2,1-3H3
BFVNNPKQPJEHJP-UHFFFAOYSA-N
CCN(CC)[P]1(=O)N(CC)CCN1C(Cl)=O
C9H19ClN3O2P
null
null
2-(diethylamino)-3-ethyl-2-oxo-1,3,2λ⁵-diazaphospholidine-1-carbonyl chloride
null
null
null
InChI=1S/C20H22N8O3S/c1-6-13-8-7-9-15(28-20(29)27(4)25-26-28)14(13)10-31-19-21-12(3)17(22-23-19)16-11(2)18(30-5)32-24-16/h7-9H,6,10H2,1-5H3
BFVOUHGZYSBHRQ-UHFFFAOYSA-N
CCC1=CC=CC(N2N=NN(C)C2=O)=C1COC1=NN=C(C2=NSC(OC)=C2C)C(C)=N1
C20H22N8O3S
null
null
1-[3-ethyl-2-({[6-(5-methoxy-4-methyl-1,2-thiazol-3-yl)-5-methyl-1,2,4-triazin-3-yl]oxy}methyl)phenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C22H24Cl2FN3O/c1-5-8-13(2)29-18-12-6-9-15(20(18)25)19-14(3)27-28(4)22(19)26-21-16(23)10-7-11-17(21)24/h6-7,9-13,26H,5,8H2,1-4H3
BFVOYUNXFCQODT-UHFFFAOYSA-N
CCCC(C)OC1=CC=CC(C2=C(NC3=C(Cl)C=CC=C3Cl)N(C)N=C2C)=C1F
C22H24Cl2FN3O
null
null
N-(2,6-dichlorophenyl)-4-[2-fluoro-3-(pentan-2-yloxy)phenyl]-1,3-dimethyl-1H-pyrazol-5-amine
null
null
null
InChI=1S/C24H33O5P/c1-3-5-17-28-30(26,29-18-6-4-2)20-19-27-24(22-15-11-8-12-16-22)23(25)21-13-9-7-10-14-21/h7-16,24H,3-6,17-20H2,1-2H3
BFVSBWDYJDWPGT-UHFFFAOYSA-N
CCCCO[P](=O)(CCOC(C(=O)C1=CC=CC=C1)C1=CC=CC=C1)OCCCC
C24H33O5P
CCCCOP(=O)(CCOC(C(=O)C1=CC=CC=C1)C1=CC=CC=C1)OCCCC
2-(2-dibutoxyphosphorylethoxy)-1,2-diphenylethanone
dibutyl [2-(2-oxo-1,2-diphenylethoxy)ethyl]phosphonate
{"alternativeParents":["CHEMONTID:0004298","CHEMONTID:0002542","CHEMONTID:0000321","CHEMONTID:0003671","CHEMONTID:0004482","CHEMONTID:0001169","CHEMONTID:0001167","CHEMONTID:0000400","CHEMONTID:0003940","CHEMONTID:0004150"],"directParent":"CHEMONTID:0001331","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecul...
{"ca":1,"gb":1,"us":2}
null
InChI=1S/C21H23F3O5S/c1-12-10-19(28-13(2)14(3)29-19)11-18(4,21(22,23)24)20(12,26)8-6-15-7-9-30-16(15)17(25)27-5/h7,9-10,13-14,26H,11H2,1-5H3
BFVVNNVTADSEQH-UHFFFAOYSA-N
COC(=O)C1=C(C=CS1)C#CC1(O)C(C)=CC2(CC1(C)C(F)(F)F)OC(C)C(C)O2
C21H23F3O5S
null
null
methyl 3-{2-[8-hydroxy-2,3,7,9-tetramethyl-9-(trifluoromethyl)-1,4-dioxaspiro[4.5]dec-6-en-8-yl]ethynyl}thiophene-2-carboxylate
null
null
null
InChI=1S/C25H18F3N5O2/c1-32-24(34)33(31-30-32)23-8-4-7-21(25(26,27)28)20(23)15-35-19-11-12-29-22(14-19)18-10-9-16-5-2-3-6-17(16)13-18/h2-14H,15H2,1H3
BFVYRYIZVSRQIP-UHFFFAOYSA-N
CN1N=NN(C1=O)C1=C(COC2=CC=NC(=C2)C2=CC3=C(C=CC=C3)C=C2)C(=CC=C1)C(F)(F)F
C25H18F3N5O2
null
null
1-methyl-4-[2-({[2-(naphthalen-2-yl)pyridin-4-yl]oxy}methyl)-3-(trifluoromethyl)phenyl]-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C28H27N3O/c1-17(18-6-3-2-4-7-18)30-26-9-5-8-23-24-15-20(11-13-25(24)31-27(23)26)19-10-12-22-21(14-19)16-29-28(22)32/h2-4,6-7,10-15,17,26,30-31H,5,8-9,16H2,1H3,(H,29,32)/t17-,26-/m1/s1
BFVZQZHJMLXQJP-WGDIFIGCSA-N
C[C@H](C1=CC=CC=C1)N[C@@H]2CCCC3=C2NC4=C3C=C(C=C4)C5=CC6=C(C=C5)C(=O)NC6
C28H27N3O
CC(C1=CC=CC=C1)NC2CCCC3=C2NC4=C3C=C(C=C4)C5=CC6=C(C=C5)C(=O)NC6
5-[(8R)-8-[[(1R)-1-phenylethyl]amino]-6,7,8,9-tetrahydro-5H-carbazol-3-yl]-2,3-dihydroisoindol-1-one
5-[(1R)-1-{[(1R)-1-phenylethyl]amino}-2,3,4,9-tetrahydro-1H-carbazol-6-yl]-2,3-dihydro-1H-isoindol-1-one
null
null
null
InChI=1S/C11H12F3N3O3/c1-2-3-4-7-15-10(16-20-7)17-8(18)5-6(9(17)19)11(12,13)14/h5,9,19H,2-4H2,1H3
BFWDFNZVYDSAFW-UHFFFAOYSA-N
CCCCC1=NC(=NO1)N1C(O)C(=CC1=O)C(F)(F)F
C11H12F3N3O3
null
null
1-(5-butyl-1,2,4-oxadiazol-3-yl)-5-hydroxy-4-(trifluoromethyl)-2,5-dihydro-1H-pyrrol-2-one
null
null
null
InChI=1S/C26H22N2O3/c1-3-18-12-14-19(15-13-18)28-25(29)17(2)27-26(30)31-16-24-22-10-6-4-8-20(22)21-9-5-7-11-23(21)24/h1,4-15,17,24H,16H2,2H3,(H,27,30)(H,28,29)/t17-/m0/s1
BFWFQAKMQLRFJC-KRWDZBQOSA-N
C[C@H](NC(=O)OCC1C2=CC=CC=C2C2=CC=CC=C12)C(=O)NC1=CC=C(C=C1)C#C
C26H22N2O3
null
null
(9H-fluoren-9-yl)methyl N-[(1S)-1-[(4-ethynylphenyl)carbamoyl]ethyl]carbamate
null
null
null
InChI=1S/C24H23ClF2N2O4/c1-2-3-4-5-16-23(25)28-19(24(33)29(16)17-11-14(26)8-9-15(17)27)22(32)18-20(30)12-6-7-13(10-12)21(18)31/h8-9,11-13,30H,2-7,10H2,1H3
BFWGQMCGCYFVEL-UHFFFAOYSA-N
CCCCCC1=C(Cl)N=C(C(=O)C2=C(O)C3CCC(C3)C2=O)C(=O)N1C1=C(F)C=CC(F)=C1
C24H23ClF2N2O4
null
null
5-chloro-1-(2,5-difluorophenyl)-3-{2-hydroxy-4-oxobicyclo[3.2.1]oct-2-ene-3-carbonyl}-6-pentyl-1,2-dihydropyrazin-2-one
null
null
null
InChI=1S/C25H29NO3/c1-18(26(2)3)21-13-9-10-14-22(21)25(27,19-11-7-6-8-12-19)23-17-20(28-4)15-16-24(23)29-5/h6-18,27H,1-5H3/t18-,25?/m1/s1
BFWHMXQETZWSAD-YDONVPIESA-N
C[C@H](C1=CC=CC=C1C(C2=CC=CC=C2)(C3=C(C=CC(=C3)OC)OC)O)N(C)C
C25H29NO3
CC(C1=CC=CC=C1C(C2=CC=CC=C2)(C3=C(C=CC(=C3)OC)OC)O)N(C)C
(2,5-dimethoxyphenyl)-[2-[(1R)-1-(dimethylamino)ethyl]phenyl]-phenylmethanol
(2,5-dimethoxyphenyl)({2-[(1R)-1-(dimethylamino)ethyl]phenyl})phenylmethanol
null
null
null
InChI=1S/C19H29NO3/c1-18-9-7-13(21)11-12(18)3-4-14-15-5-6-17(23-20-22)19(15,2)10-8-16(14)18/h12,14-17H,3-11H2,1-2H3/t12-,14-,15-,16-,17-,18-,19-/m0/s1
BFWICULSLVHZSX-ABEVXSGRSA-N
[H][C@@]12CC[C@H](ON=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC[C@@]2([H])CC(=O)CC[C@]12C
C19H29NO3
[H]C12CCC(ON=O)C1(C)CCC1([H])C2([H])CCC2([H])CC(=O)CCC12C
null
(1S,3aS,3bR,5aS,9aS,9bS,11aS)-9a,11a-dimethyl-7-oxo-hexadecahydro-1H-cyclopenta[a]phenanthren-1-yl nitrite
null
null
null
InChI=1S/C28H26F6N2O/c1-4-24-35-25-20(19-10-9-18(27(29,30)31)14-21(19)28(32,33)34)12-15(2)13-22(25)36(24)26(17-6-5-7-17)23-11-8-16(3)37-23/h8-14,17,26H,4-7H2,1-3H3
BFWICZRQYNIQDC-UHFFFAOYSA-N
CCC1=NC2=C(C=C(C)C=C2N1C(C1CCC1)C1=CC=C(C)O1)C1=C(C=C(C=C1)C(F)(F)F)C(F)(F)F
C28H26F6N2O
null
null
4-[2,4-bis(trifluoromethyl)phenyl]-1-[cyclobutyl(5-methylfuran-2-yl)methyl]-2-ethyl-6-methyl-1H-1,3-benzodiazole
null
null
null
InChI=1S/C18H23F2N3/c1-10-5-6-11(2)16(10)18-17(12(3)22-23(18)4)21-15-8-7-13(19)9-14(15)20/h7-11,16,21H,5-6H2,1-4H3
BFWLBONAYDBLRD-UHFFFAOYSA-N
CC1CCC(C)C1C1=C(NC2=C(F)C=C(F)C=C2)C(C)=NN1C
C18H23F2N3
null
null
N-(2,4-difluorophenyl)-5-(2,5-dimethylcyclopentyl)-1,3-dimethyl-1H-pyrazol-4-amine
null
null
null
InChI=1S/C18H27F3N2O8/c1-7-29-12-9-17(15(27)30-16(3,4)5,23(31-12)14(26)18(19,20)21)8-11(24)22-10(2)13(25)28-6/h10,12H,7-9H2,1-6H3,(H,22,24)/t10-,12-,17-/m0/s1
BFWMXFDUWKNQTE-ZMNCSTGQSA-N
CCO[C@@H]1C[C@](CC(=O)N[C@@H](C)C(=O)OC)(N(O1)C(=O)C(F)(F)F)C(=O)OC(C)(C)C
C18H27F3N2O8
CCOC1CC(N(O1)C(=O)C(F)(F)F)(CC(=O)NC(C)C(=O)OC)C(=O)OC(C)(C)C
tert-butyl (3R,5S)-5-ethoxy-3-[2-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]-2-oxoethyl]-2-(2,2,2-trifluoroacetyl)-1,2-oxazolidine-3-carboxylate
tert-butyl (3R,5S)-5-ethoxy-3-({[(2S)-1-methoxy-1-oxopropan-2-yl]carbamoyl}methyl)-2-(2,2,2-trifluoroacetyl)-1,2-oxazolidine-3-carboxylate
{"alternativeParents":["CHEMONTID:0000394","CHEMONTID:0004314","CHEMONTID:0000324","CHEMONTID:0000346","CHEMONTID:0000331","CHEMONTID:0003416","CHEMONTID:0002083","CHEMONTID:0001663","CHEMONTID:0004140","CHEMONTID:0004139","CHEMONTID:0004150","CHEMONTID:0001831","CHEMONTID:0003940","CHEMONTID:0001517","CHEMONTID:000102...
null
null
InChI=1S/C17H12BrN3OS/c1-22-15-10-20-9-14(17-21-6-7-23-17)16(15)13(8-19)11-2-4-12(18)5-3-11/h2-7,9-10,13H,1H3
BFWPNVBPNBFUJV-UHFFFAOYSA-N
COC1=C(C(C#N)C2=CC=C(Br)C=C2)C(=CN=C1)C1=NC=CS1
C17H12BrN3OS
null
null
2-(4-bromophenyl)-2-[3-methoxy-5-(1,3-thiazol-2-yl)pyridin-4-yl]acetonitrile
null
null
null
InChI=1S/C23H22N2O5/c1-14-8-11-18(20(27)12-14)25(2)23(29)15-9-10-17(21(13-15)30-3)24-22(28)16-6-4-5-7-19(16)26/h4-13,26-27H,1-3H3,(H,24,28)
BFWUNXURYRCWNY-UHFFFAOYSA-N
CC1=CC(=C(C=C1)N(C)C(=O)C2=CC(=C(C=C2)NC(=O)C3=CC=CC=C3O)OC)O
C23H22N2O5
CC1=CC(=C(C=C1)N(C)C(=O)C2=CC(=C(C=C2)NC(=O)C3=CC=CC=C3O)OC)O
4-[(2-hydroxybenzoyl)amino]-N-(2-hydroxy-4-methylphenyl)-3-methoxy-N-methylbenzamide
N-(2-hydroxy-4-methylphenyl)-4-(2-hydroxybenzamido)-3-methoxy-N-methylbenzamide
null
null
null
InChI=1S/C16H8BrCl2F3N2O/c17-16-14(15(25)12-10(21)4-7(20)5-11(12)22)24(6-23-16)13-8(18)2-1-3-9(13)19/h1-6,15,25H
BFWZUPQIRVVPDX-UHFFFAOYSA-N
OC(C1=C(Br)N=CN1C1=C(Cl)C=CC=C1Cl)C1=C(F)C=C(F)C=C1F
C16H8BrCl2F3N2O
null
null
[4-bromo-1-(2,6-dichlorophenyl)-1H-imidazol-5-yl](2,4,6-trifluorophenyl)methanol
null
null
null
InChI=1S/C21H14ClN5O/c1-3-14-9-10-23-19(20(14)28-21-24-12-16(22)13-25-21)17-11-18(27(2)26-17)15-7-5-4-6-8-15/h1,4-13H,2H3
BFXBNNWUTFDXKF-UHFFFAOYSA-N
CN1N=C(C=C1C1=CC=CC=C1)C1=C(OC2=NC=C(Cl)C=N2)C(=CC=N1)C#C
C21H14ClN5O
null
null
5-chloro-2-{[4-ethynyl-2-(1-methyl-5-phenyl-1H-pyrazol-3-yl)pyridin-3-yl]oxy}pyrimidine
null
null
null
InChI=1S/C44H77N11O15/c1-10-23(8)35(43(68)54-34(22(6)7)42(67)53-32(20(2)3)40(65)48-24(9)44(69)70)55-38(63)26(13-11-12-18-45)50-37(62)27(14-16-30(57)58)51-41(66)33(21(4)5)52-39(64)28(15-17-31(59)60)49-36(61)25(46)19-29(47)56/h20-28,32-35H,10-19,45-46H2,1-9H3,(H2,47,56)(H,48,65)(H,49,61)(H,50,62)(H,51,66)(H,52,64)(H,53,6...
BFXKUCNWCRQKDM-QQLRKVHVSA-N
CC[C@H](C)[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@@H](N)CC(N)=O)C(C)C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C)C(O)=O
C44H77N11O15
null
null
(4S)-4-{[(1S)-1-{[(1S)-1-{[(1S)-5-amino-1-{[(1S,2S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-1-carboxyethyl]carbamoyl}-2-methylpropyl]carbamoyl}-2-methylpropyl]carbamoyl}-2-methylbutyl]carbamoyl}pentyl]carbamoyl}-3-carboxypropyl]carbamoyl}-2-methylpropyl]carbamoyl}-4-[(2S)-2-amino-3-carbamoylpropanamido]butanoic acid
null
null
null
InChI=1S/C30H27FN2O3/c31-26-11-10-25(28(34)32-23-16-30(17-23)14-22(15-30)29(35)36)27-24(26)12-13-33(27)18-19-6-8-21(9-7-19)20-4-2-1-3-5-20/h1-13,22-23H,14-18H2,(H,32,34)(H,35,36)/i22D
BFXLOJPPYIJQOR-JDANMYFYSA-N
[2H]C1(CC2(C1)CC(C2)NC(=O)C3=C4C(=C(C=C3)F)C=CN4CC5=CC=C(C=C5)C6=CC=CC=C6)C(=O)O
C30H27FN2O3
C1C(CC12CC(C2)NC(=O)C3=C4C(=C(C=C3)F)C=CN4CC5=CC=C(C=C5)C6=CC=CC=C6)C(=O)O
2-deuterio-6-[[4-fluoro-1-[(4-phenylphenyl)methyl]indole-7-carbonyl]amino]spiro[3.3]heptane-2-carboxylic acid
6-[1-({[1,1'-biphenyl]-4-yl}methyl)-4-fluoro-1H-indole-7-amido](2-²H)spiro[3.3]heptane-2-carboxylic acid
null
null
null
InChI=1S/C52H42O/c1-51(2)28-29-52(3,4)45-31-36(26-27-44(45)51)37-30-43(50-42-20-12-13-21-46(42)53-47(50)32-37)49-40-18-10-8-16-38(40)48(39-17-9-11-19-41(39)49)35-24-22-34(23-25-35)33-14-6-5-7-15-33/h5-27,30-32H,28-29H2,1-4H3
BFXUBIVXUITBJO-UHFFFAOYSA-N
CC1(C)CCC(C)(C)C2=CC(=CC=C12)C1=CC(=C2C(OC3=CC=CC=C23)=C1)C1=C2C=CC=CC2=C(C2=CC=C(C=C2)C2=CC=CC=C2)C2=C1C=CC=C2
C52H42O
CC1(C)CCC(C)(C)C2=CC(=CC=C12)C1=CC(=C2C(OC3=CC=CC=C23)=C1)C1=C2C=CC=CC2=C(C2=CC=C(C=C2)C2=CC=CC=C2)C2=C1C=CC=C2
null
3-(10-{[1,1'-biphenyl]-4-yl}anthracen-9-yl)-5-(5,5,8,8-tetramethyl-5,6,7,8-tetrahydronaphthalen-2-yl)-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaene
null
null
null
InChI=1S/C18H14F6N4/c1-2-13-7-14(15-8-26-16(9-25-15)18(22,23)24)27-28(13)10-11-4-3-5-12(6-11)17(19,20)21/h3-9H,2,10H2,1H3
BFXYUTXIJQKZFI-UHFFFAOYSA-N
CCC1=CC(=NN1CC1=CC(=CC=C1)C(F)(F)F)C1=NC=C(N=C1)C(F)(F)F
C18H14F6N4
null
null
2-(5-ethyl-1-{[3-(trifluoromethyl)phenyl]methyl}-1H-pyrazol-3-yl)-5-(trifluoromethyl)pyrazine
null
null
null
InChI=1S/C10H6ClN5/c11-6-1-2-9-8(3-6)14-15-10-13-5-7(4-12)16(9)10/h1-3,5,14H,(H,13,15)
BFYAEXUNUDDTIU-UHFFFAOYSA-N
ClC1=CC=C2N3C(NNC2=C1)=NC=C3C#N
C10H6ClN5
null
null
11-chloro-2,5,7,8-tetraazatricyclo[7.4.0.0²,⁶]trideca-1(13),3,5,9,11-pentaene-3-carbonitrile
null
null
null
InChI=1S/C16H21NO4/c1-21-14-9-5-8-13(10-14)16(18)15(11-17(19)20)12-6-3-2-4-7-12/h5,8-10,12,15H,2-4,6-7,11H2,1H3
BFYARZWQRDNVMM-UHFFFAOYSA-N
COC1=CC=CC(=C1)C(=O)C(C[N+](=O)[O-])C2CCCCC2
C16H21NO4
COC1=CC=CC(=C1)C(=O)C(C[N+](=O)[O-])C2CCCCC2
2-cyclohexyl-1-(3-methoxyphenyl)-3-nitropropan-1-one
2-cyclohexyl-1-(3-methoxyphenyl)-3-nitropropan-1-one
null
null
null
InChI=1S/C40H58Cl2N3O2P.2ClH/c1-5-7-8-9-10-11-12-22-33-47-38(46)34-45(3,4)32-23-31-44(30-6-2)40(39(41)42)43-48(35-24-16-13-17-25-35,36-26-18-14-19-27-36)37-28-20-15-21-29-37;;/h13-21,24-29,39H,5-12,22-23,30-34H2,1-4H3;2*1H/q+2;;/p-2
BFYFYYHFNOJXTI-UHFFFAOYSA-L
CCCCCCCCCCOC(=O)C[N+](C)(C)CCCN(CCC)C(=N[P+](C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1)C(Cl)Cl.[Cl-].[Cl-]
C40H58Cl4N3O2P
null
null
({2,2-dichloro-1-[(3-{[2-(decyloxy)-2-oxoethyl]dimethylazaniumyl}propyl)(propyl)amino]ethylidene}amino)triphenylphosphanium dichloride
null
null
null
InChI=1S/C17H19F2NO2S/c1-12(2)11-20(16-9-13(3)8-15(19)10-16)23(21,22)17-6-4-14(18)5-7-17/h4-10,12H,11H2,1-3H3
BFYJSHDPSWUFDZ-UHFFFAOYSA-N
CC1=CC(=CC(=C1)F)N(CC(C)C)S(=O)(=O)C2=CC=C(C=C2)F
C17H19F2NO2S
CC1=CC(=CC(=C1)F)N(CC(C)C)S(=O)(=O)C2=CC=C(C=C2)F
4-fluoro-N-(3-fluoro-5-methylphenyl)-N-(2-methylpropyl)benzenesulfonamide
4-fluoro-N-(3-fluoro-5-methylphenyl)-N-(2-methylpropyl)benzene-1-sulfonamide
{"intermediateNodes":[],"alternativeParents":["CHEMONTID:0000031","CHEMONTID:0004233","CHEMONTID:0001091","CHEMONTID:0001100","CHEMONTID:0001585","CHEMONTID:0001031","CHEMONTID:0003137","CHEMONTID:0000278","CHEMONTID:0001517","CHEMONTID:0003940","CHEMONTID:0004150"],"substituents":["Benzenesulfonamide","Sulfanilide","B...
{"us":3}
null
InChI=1S/C19H22Cl2FN3O3S/c1-6-13(11-7-9-12(22)10-8-11)25(24(5)18(27)28-19(2,3)4)17(26)15-14(20)16(21)23-29-15/h7-10,13H,6H2,1-5H3
BFYPLSYMWOEVSH-UHFFFAOYSA-N
CCC(N(N(C)C(=O)OC(C)(C)C)C(=O)C1=C(Cl)C(Cl)=NS1)C1=CC=C(F)C=C1
C19H22Cl2FN3O3S
null
null
N'-[(tert-butoxy)carbonyl]-3,4-dichloro-N-[1-(4-fluorophenyl)propyl]-N'-methyl-1,2-thiazole-5-carbohydrazide
null
null
null
InChI=1S/C14H8BrCl2FN2S/c1-7-13(10-3-2-8(18)4-11(10)16)20(14(15)19-7)9-5-12(17)21-6-9/h2-6H,1H3
BFYVPGQRHVKTBH-UHFFFAOYSA-N
CC1=C(N(C2=CSC(Cl)=C2)C(Br)=N1)C1=C(Cl)C=C(F)C=C1
C14H8BrCl2FN2S
null
null
2-bromo-5-(2-chloro-4-fluorophenyl)-1-(5-chlorothiophen-3-yl)-4-methyl-1H-imidazole
null
null
null
InChI=1S/C26H39N5O2/c1-33-24-7-14-29(15-8-24)13-4-22-5-16-31(17-6-22)25(32)26(21-27)9-18-30(19-10-26)20-23-2-11-28-12-3-23/h2-3,11-12,22,24H,4-10,13-20H2,1H3
BFYWJQZQTXZLQL-UHFFFAOYSA-N
COC1CCN(CC1)CCC2CCN(CC2)C(=O)C3(CCN(CC3)CC4=CC=NC=C4)C#N
C26H39N5O2
COC1CCN(CC1)CCC2CCN(CC2)C(=O)C3(CCN(CC3)CC4=CC=NC=C4)C#N
4-[4-[2-(4-methoxypiperidin-1-yl)ethyl]piperidine-1-carbonyl]-1-(pyridin-4-ylmethyl)piperidine-4-carbonitrile
4-{4-[2-(4-methoxypiperidin-1-yl)ethyl]piperidine-1-carbonyl}-1-[(pyridin-4-yl)methyl]piperidine-4-carbonitrile
null
null
null
InChI=1S/C18H17NO4/c1-22-18(21)9-8-13-4-2-7-16(10-13)23-12-17(20)14-5-3-6-15(19)11-14/h2-11H,12,19H2,1H3/b9-8+
BFYYVCCOTDJJQG-CMDGGOBGSA-N
COC(=O)/C=C/C1=CC(=CC=C1)OCC(=O)C2=CC(=CC=C2)N
C18H17NO4
COC(=O)C=CC1=CC(=CC=C1)OCC(=O)C2=CC(=CC=C2)N
methyl (E)-3-[3-[2-(3-aminophenyl)-2-oxoethoxy]phenyl]prop-2-enoate
methyl (2E)-3-{3-[2-(3-aminophenyl)-2-oxoethoxy]phenyl}prop-2-enoate
null
null
null
InChI=1S/C22H19ClF5NS2/c23-18-7-6-16(13-19(18)25)29-21(31-10-1-2-14-3-4-14)9-11-30-20-8-5-15(24)12-17(20)22(26,27)28/h5-9,11-14H,1-4,10H2/b11-9+,29-21?
BFZBPVQLIBVIBR-ACYTUVSESA-N
FC1=CC(=C(S\C=C\C(SCCCC2CC2)=NC2=CC(F)=C(Cl)C=C2)C=C1)C(F)(F)F
C22H19ClF5NS2
null
null
(2E)-N-(4-chloro-3-fluorophenyl)-1-[(3-cyclopropylpropyl)sulfanyl]-3-{[4-fluoro-2-(trifluoromethyl)phenyl]sulfanyl}prop-2-en-1-imine
null
null
null
InChI=1S/C19H25N/c1-3-10-17(2)20(15-18-11-6-4-7-12-18)16-19-13-8-5-9-14-19/h4-9,11-14,17H,3,10,15-16H2,1-2H3
BFZBWYZWFFDQHM-UHFFFAOYSA-N
CCCC(C)N(CC1=CC=CC=C1)CC2=CC=CC=C2
C19H25N
CCCC(C)N(CC1=CC=CC=C1)CC2=CC=CC=C2
N,N-dibenzylpentan-2-amine
dibenzyl(pentan-2-yl)amine
null
null
null
InChI=1S/C46H51N9O7.CH2O2/c1-29-42(56)54-38(44(58)51-23-20-48)27-32-12-16-39(61-24-21-49)35(26-32)36-28-34(15-17-40(36)62-25-22-50)41(45(59)52-29)55(2)46(60)37(18-19-47)53-43(57)33-13-10-31(11-14-33)9-8-30-6-4-3-5-7-30;2-1-3/h3-7,10-17,26,28-29,37-38,41H,18-19,21-25,27,47,49-50H2,1-2H3,(H,51,58)(H,52,59)(H,53,57)(H,54,...
BFZBZWQZMUAVLU-QXLUZPHUSA-N
OC=O.C[C@@H]1NC(=O)[C@@H](N(C)C(=O)[C@H](CCN)NC(=O)C2=CC=C(C=C2)C#CC2=CC=CC=C2)C2=CC(=C(OCCN)C=C2)C2=C(OCCN)C=CC(C[C@H](NC1=O)C(=O)NCC#N)=C2
C47H53N9O9
null
null
(8S,11S,14S)-14-[(2S)-4-amino-N-methyl-2-{[4-(2-phenylethynyl)phenyl]formamido}butanamido]-3,18-bis(2-aminoethoxy)-N-(cyanomethyl)-11-methyl-10,13-dioxo-9,12-diazatricyclo[13.3.1.1²,⁶]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxamide; formic acid
null
null
null
InChI=1S/C16H13ClFN3O/c17-12-8-9(1-4-13(12)18)7-11-15(10-2-3-10)20-14-5-6-19-21(14)16(11)22/h1,4-6,8,10,22H,2-3,7H2
BFZIICDXTGSVSE-UHFFFAOYSA-N
OC1=C(CC2=CC(Cl)=C(F)C=C2)C(=NC2=CC=NN12)C1CC1
C16H13ClFN3O
null
null
6-[(3-chloro-4-fluorophenyl)methyl]-5-cyclopropylpyrazolo[1,5-a]pyrimidin-7-ol
null
{"jp":1,"wo":1,"ep":1,"us":1}
null
InChI=1S/C21H29N3O3/c1-26-13-14-27-12-11-23-8-6-17(7-9-23)24-10-5-16-15-22-21(25)18-3-2-4-19(24)20(16)18/h2-4,15,17H,5-14H2,1H3,(H,22,25)
BFZJAFDUORVVHX-UHFFFAOYSA-N
COCCOCCN1CCC(CC1)N1CCC2=CNC(=O)C3=CC=CC1=C23
C21H29N3O3
null
null
2-{1-[2-(2-methoxyethoxy)ethyl]piperidin-4-yl}-2,7-diazatricyclo[7.3.1.0⁵,¹³]trideca-1(13),5,9,11-tetraen-8-one
null
null
null
InChI=1S/C13H17F3O/c1-3-4-5-10(2)17-12-8-6-11(7-9-12)13(14,15)16/h6-10H,3-5H2,1-2H3/t10-/m1/s1/i5D/t5-,10-
BFZLVKZGXOTYNX-UQFMAOQSSA-N
[2H][C@H](CCC)[C@@H](C)OC1=CC=C(C=C1)C(F)(F)F
C13H17F3O
null
null
1-[(2R,3R)-(3-²H₁)hexan-2-yloxy]-4-(trifluoromethyl)benzene
null
null
null
InChI=1S/C22H26F3NO3/c1-4-7-17-14-18(22(23,24)25)13-12-15(17)10-11-16-8-5-6-9-19(16)20(26-29-3)21(27)28-2/h5-6,12-14H,4,7-11H2,1-3H3
BFZPADYXHNNSPW-UHFFFAOYSA-N
CCCC1=C(CCC2=C(CC=CC2)C(=NOC)C(=O)OC)C=CC(=C1)C(F)(F)F
C22H26F3NO3
null
null
methyl 2-(methoxyimino)-2-(2-{2-[2-propyl-4-(trifluoromethyl)phenyl]ethyl}cyclohexa-1,4-dien-1-yl)acetate
null
null
null
InChI=1S/C7H14N2S2/c1-3-8-5-6-9(4-2)11-7(8)10/h3-6H2,1-2H3
BFZSQTIZKPELOW-UHFFFAOYSA-N
CCN1CCN(SC1=S)CC
C7H14N2S2
CCN1CCN(SC1=S)CC
2,5-diethyl-1,2,5-thiadiazinane-6-thione
2,5-diethyl-1,2,5-thiadiazinane-6-thione
null
null
null
InChI=1S/C21H30N2O3S/c1-5-9-19(24)26-18-12-15(21(2,3)4)20(25)23(18)17-13-16(27-22-17)14-10-7-6-8-11-14/h12-14,18H,5-11H2,1-4H3
BFZXCIZETKVFSX-UHFFFAOYSA-N
CCCC(=O)OC1C=C(C(=O)N1C1=NSC(=C1)C1CCCCC1)C(C)(C)C
C21H30N2O3S
null
null
4-tert-butyl-1-(5-cyclohexyl-1,2-thiazol-3-yl)-5-oxo-2,5-dihydro-1H-pyrrol-2-yl butanoate
null
null
null
InChI=1S/C15H12BrN3O2/c1-2-18-14(20)11-7-10(16)8-12-13(11)19-15(21-12)9-3-5-17-6-4-9/h3-8H,2H2,1H3,(H,18,20)
BFZYNDVXQTUJRX-UHFFFAOYSA-N
CCNC(=O)C1=C2N=C(OC2=CC(Br)=C1)C1=CC=NC=C1
C15H12BrN3O2
null
null
6-bromo-N-ethyl-2-(pyridin-4-yl)-1,3-benzoxazole-4-carboxamide
null
null
null
InChI=1S/C19H12Cl2F2N2O2/c1-2-3-27-18(26)8-15(11-4-13(20)7-14(21)5-11)16(9-24)12-6-17(22)19(23)25-10-12/h4-7,10,15-16H,8H2,1H3/t15-,16-/m1/s1
BFZYSKYRHYMQOB-MNSHXRSISA-N
CC#COC(=O)C[C@@H]([C@H](C#N)C1=CN=C(F)C(F)=C1)C1=CC(Cl)=CC(Cl)=C1
C19H12Cl2F2N2O2
null
null
prop-1-yn-1-yl (3S,4S)-4-cyano-3-(3,5-dichlorophenyl)-4-(5,6-difluoropyridin-3-yl)butanoate
null
null
null
InChI=1S/C22H24N4O5S/c27-15-4-1-5-16(28)17(15)18(29)14-12-24-19(20-23-7-9-31-20)26(21(14)30)13-3-2-6-22(11-13)25-8-10-32-22/h7,9,12-13,25,27H,1-6,8,10-11H2
BFZZVPZBQGHFMA-UHFFFAOYSA-N
OC1=C(C(=O)C2=CN=C(N(C3CCCC4(C3)NCCS4)C2=O)C2=NC=CO2)C(=O)CCC1
C22H24N4O5S
OC1=C(C(=O)C2=CN=C(N(C3CCCC4(C3)NCCS4)C2=O)C2=NC=CO2)C(=O)CCC1
null
5-(2-hydroxy-6-oxocyclohex-1-ene-1-carbonyl)-2-(1,3-oxazol-2-yl)-3-{1-thia-4-azaspiro[4.5]decan-7-yl}-3,4-dihydropyrimidin-4-one
null
null
null
InChI=1S/C15H22N2O2/c1-3-16(4-2)15(18)19-14-9-7-8-13(12-14)17-10-5-6-11-17/h7-9,12H,3-6,10-11H2,1-2H3
BGACMCYWCWMVPS-UHFFFAOYSA-N
CCN(CC)C(=O)OC1=CC=CC(=C1)N2CCCC2
C15H22N2O2
CCN(CC)C(=O)OC1=CC=CC(=C1)N2CCCC2
(3-pyrrolidin-1-ylphenyl) N,N-diethylcarbamate
3-(pyrrolidin-1-yl)phenyl N,N-diethylcarbamate
{"alternativeParents":["CHEMONTID:0004742","CHEMONTID:0003901","CHEMONTID:0000284","CHEMONTID:0000090","CHEMONTID:0001162","CHEMONTID:0004139","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0001831"],"directParent":"CHEMONTID:0002336","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecularFramework":"Aromat...
null
null
InChI=1S/C10H12O2/c11-9-4-2-1-3-8(9)10(12)7-5-6-7/h2,4,7-8H,1,3,5-6H2
BGADGJQJXYUINB-UHFFFAOYSA-N
O=C(C1CC1)C1CCC=CC1=O
C10H12O2
O=C(C1CC1)C1CCC=CC1=O
null
6-cyclopropanecarbonylcyclohex-2-en-1-one
null
null
null
InChI=1S/C18H14ClF4N3/c1-3-26-16(11-5-4-10(2)24-9-11)15(17(19)25-26)13-7-6-12(20)8-14(13)18(21,22)23/h4-9H,3H2,1-2H3
BGAVAYKYJBIQHW-UHFFFAOYSA-N
CCN1N=C(Cl)C(=C1C1=CN=C(C)C=C1)C1=C(C=C(F)C=C1)C(F)(F)F
C18H14ClF4N3
null
null
5-{3-chloro-1-ethyl-4-[4-fluoro-2-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl}-2-methylpyridine
null
null
null
InChI=1S/C25H19Cl2F3N6O7/c1-11-3-12(4-11)18-17(7-31)35-36(19-15(26)5-14(6-16(19)27)25(28,29)30)20(18)34-24(39)43-23(22(38)41-10-40-2)42-21(37)13-8-32-33-9-13/h5-6,8-9,12,23H,1,3-4,10H2,2H3,(H,32,33)(H,34,39)
BGAWHFGWTFXXLR-UHFFFAOYSA-N
COCOC(=O)C(OC(=O)NC1=C(C2CC(=C)C2)C(=NN1C1=C(Cl)C=C(C=C1Cl)C(F)(F)F)C#N)OC(=O)C1=CNN=C1
C25H19Cl2F3N6O7
null
null
methoxymethyl 2-[({3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(3-methylidenecyclobutyl)-1H-pyrazol-5-yl}carbamoyl)oxy]-2-(1H-pyrazole-4-carbonyloxy)acetate
null
null
null
InChI=1S/C21H24N4O5/c1-4-24(5-2)11-10-22-15-12-16(23-13(3)26)19(25(28)29)21-18(15)20(27)14-8-6-7-9-17(14)30-21/h6-9,12,22H,4-5,10-11H2,1-3H3,(H,23,26)
BGAWYQTWSHRMKJ-UHFFFAOYSA-N
CCN(CC)CCNC1=CC(=C(C2=C1C(=O)C3=CC=CC=C3O2)[N+](=O)[O-])NC(=O)C
C21H24N4O5
CCN(CC)CCNC1=CC(=C(C2=C1C(=O)C3=CC=CC=C3O2)[N+](=O)[O-])NC(=O)C
N-[1-[2-(diethylamino)ethylamino]-4-nitro-9-oxoxanthen-3-yl]acetamide
N-(1-{[2-(diethylamino)ethyl]amino}-4-nitro-9-oxo-9H-xanthen-3-yl)acetamide
{"alternativeParents":["CHEMONTID:0000144","CHEMONTID:0004506","CHEMONTID:0004612","CHEMONTID:0002458","CHEMONTID:0000481","CHEMONTID:0002448","CHEMONTID:0003922","CHEMONTID:0003890","CHEMONTID:0004144","CHEMONTID:0001663","CHEMONTID:0000347","CHEMONTID:0002239","CHEMONTID:0001508","CHEMONTID:0003633","CHEMONTID:000414...
null
null
InChI=1S/C29H39N3O4/c1-17-23-12-22(29(23,3)4)13-24(17)31-28(35)27-26(18(2)34)25(16-33)36-32(27)15-19-7-5-8-20(11-19)21-9-6-10-30-14-21/h5-11,14,17-18,22-27,33-34H,12-13,15-16H2,1-4H3,(H,31,35)/t17-,18-,22+,23-,24-,25-,26+,27-/m0/s1
BGBAZYUVVJHZOZ-YDRGOQBDSA-N
[H][C@@]12C[C@@]([H])([C@H](C)[C@H](C1)NC(=O)[C@H]1N(CC3=CC(=CC=C3)C3=CN=CC=C3)O[C@@H](CO)[C@@]1([H])[C@H](C)O)C2(C)C
C29H39N3O4
[H]C12CC([H])(C(C)C(C1)NC(=O)C1N(CC3=CC(=CC=C3)C3=CN=CC=C3)OC(CO)C1([H])C(C)O)C2(C)C
null
(3S,4R,5R)-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-2-{[3-(pyridin-3-yl)phenyl]methyl}-N-[(1S,2S,3S,5R)-2,6,6-trimethylbicyclo[3.1.1]heptan-3-yl]-1,2-oxazolidine-3-carboxamide
null
null
null
InChI=1S/C15H18N4O3S2/c1-4-18-13(14(16)21)9(2)12(17-18)11-6-5-10(7-20)15(23)19(11)22-8-24-3/h5-7H,4,8H2,1-3H3,(H2,16,21)
BGBFAPMMCMQDBT-UHFFFAOYSA-N
CCN1N=C(C(C)=C1C(N)=O)C1=CC=C(C=O)C(=S)N1OCSC
C15H18N4O3S2
null
null
1-ethyl-3-{5-formyl-1-[(methylsulfanyl)methoxy]-6-sulfanylidene-1,6-dihydropyridin-2-yl}-4-methyl-1H-pyrazole-5-carboxamide
null
null
null
InChI=1S/C62H47N/c1-3-16-43(17-4-1)44-18-13-19-45(37-44)46-20-14-24-50(38-46)63(52-34-35-58-56(40-52)55-28-7-10-29-57(55)61(58)41-42-32-33-48(61)36-42)51-25-15-23-49(39-51)62(47-21-5-2-6-22-47)59-30-11-8-26-53(59)54-27-9-12-31-60(54)62/h1-31,34-35,37-40,42,48H,32-33,36,41H2
BGBHDTHDSQQHMW-UHFFFAOYSA-N
C1CC2CC1CC21C2=CC=CC=C2C2=CC(=CC=C12)N(C1=CC(=CC=C1)C1=CC(=CC=C1)C1=CC=CC=C1)C1=CC=CC(=C1)C1(C2=CC=CC=C2C2=CC=CC=C12)C1=CC=CC=C1
C62H47N
null
null
N-(3-{[1,1'-biphenyl]-3-yl}phenyl)-N-[3-(9-phenyl-9H-fluoren-9-yl)phenyl]spiro[bicyclo[2.2.1]heptane-2,9'-fluoren]-3'-amine
null
null
null
InChI=1S/C25H16F6N6O3S/c1-2-41(39,40)22-21(36-9-7-14(11-20(36)38)17-5-3-15(12-32-17)24(26,27)28)35-23-34-19(8-10-37(22)23)18-6-4-16(13-33-18)25(29,30)31/h3-13H,2H2,1H3
BGBJYRJOAOMPIE-UHFFFAOYSA-N
CC[S](=O)(=O)C1=C(N=C2N=C(C=CN12)C1=CC=C(C=N1)C(F)(F)F)N1C=CC(=CC1=O)C1=CC=C(C=N1)C(F)(F)F
C25H16F6N6O3S
null
null
1'-[3-(ethanesulfonyl)-7-[5-(trifluoromethyl)pyridin-2-yl]imidazo[1,2-a]pyrimidin-2-yl]-5-(trifluoromethyl)-1',2'-dihydro-[2,4'-bipyridin]-2'-one
null
null
null
InChI=1S/C22H38/c1-3-5-7-9-10-11-14-18-21(17-13-8-6-4-2)22-19-15-12-16-20-22/h12,15-16,19-21H,3-11,13-14,17-18H2,1-2H3
BGBKEXSWOBLCJZ-UHFFFAOYSA-N
CCCCCCCCCC(CCCCCC)C1=CC=CC=C1
C22H38
CCCCCCCCCC(CCCCCC)C1=CC=CC=C1
hexadecan-7-ylbenzene
(hexadecan-7-yl)benzene
null
{"jp":2}
null
InChI=1S/C23H21Cl2FN4O3/c1-12(2)22-17(25)10-20(33-22)14-9-16(24)21(8-13(14)3)32-11-15-18(26)6-5-7-19(15)30-23(31)29(4)27-28-30/h5-10,12H,11H2,1-4H3
BGBLRJQFOCCYOX-UHFFFAOYSA-N
CC(C)C1=C(Cl)C=C(O1)C1=CC(Cl)=C(OCC2=C(C=CC=C2F)N2N=NN(C)C2=O)C=C1C
C23H21Cl2FN4O3
null
null
1-[2-({2-chloro-4-[4-chloro-5-(propan-2-yl)furan-2-yl]-5-methylphenoxy}methyl)-3-fluorophenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C11H12INO2/c1-8-3-2-4-9(5-8)13-7-10(6-12)15-11(13)14/h2-5,10H,6-7H2,1H3
BGBNMSUOVFHHBY-UHFFFAOYSA-N
CC1=CC(=CC=C1)N2CC(OC2=O)CI
C11H12INO2
CC1=CC(=CC=C1)N2CC(OC2=O)CI
5-(iodomethyl)-3-(3-methylphenyl)-1,3-oxazolidin-2-one
5-(iodomethyl)-3-(3-methylphenyl)-1,3-oxazolidin-2-one
null
null
null
InChI=1S/C17H16BrClN2O5S2/c1-5-25-16-13(26-28(4,23)24)12(17(22)21(3)20-16)11-10-7-9(19)6-8(2)14(10)27-15(11)18/h6-7H,5H2,1-4H3
BGBPPLKAZSOSRK-UHFFFAOYSA-N
CCOC1=NN(C)C(=O)C(C2=C(Br)SC3=C(C)C=C(Cl)C=C23)=C1O[S](C)(=O)=O
C17H16BrClN2O5S2
null
null
5-(2-bromo-5-chloro-7-methyl-1-benzothiophen-3-yl)-3-ethoxy-1-methyl-6-oxo-1,6-dihydropyridazin-4-yl methanesulfonate
null
null
null
InChI=1S/C32H32FN3O3/c1-22(37)25-8-3-10-28(18-25)34-32(38)35-31-12-4-11-29(26-13-15-39-21-26)30(31)20-36-14-5-7-24(19-36)16-23-6-2-9-27(33)17-23/h2-4,6,8-13,15,17-18,21,24H,5,7,14,16,19-20H2,1H3,(H2,34,35,38)
BGBRVYGBEVRHSF-UHFFFAOYSA-N
CC(=O)C1=CC=CC(NC(=O)NC2=CC=CC(C3=COC=C3)=C2CN2CCCC(CC3=CC(F)=CC=C3)C2)=C1
C32H32FN3O3
null
null
3-(3-acetylphenyl)-1-[2-({3-[(3-fluorophenyl)methyl]piperidin-1-yl}methyl)-3-(furan-3-yl)phenyl]urea
null
null
null
InChI=1S/C34H31N5O6/c1-18(37-32(41)25-10-8-20-6-7-21-9-11-26(33(37)42)30(25)28(20)21)16-35-12-13-36-17-19(2)38-31(40)24-5-3-4-22-14-23(39(44)45)15-27(29(22)24)34(38)43/h3-5,8-11,14-15,18-19,35-36H,6-7,12-13,16-17H2,1-2H3/t18-,19-/m0/s1
BGBVDVNHKBMBEB-OALUTQOASA-N
C[C@@H](CNCCNC[C@H](C)N1C(=O)C2=CC=CC3=C2C(=CC(=C3)[N](=O)=O)C1=O)N1C(=O)C2=CC=C3CCC4=CC=C(C1=O)C2=C34
C34H31N5O6
CC(CNCCNCC(C)N1C(=O)C2=CC=CC3=C2C(=CC(=C3)N(=O)=O)C1=O)N1C(=O)C2=CC=C3CCC4=CC=C(C1=O)C2=C34
null
6-[(2S)-1-[(2-{[(2S)-2-{7-nitro-2,4-dioxo-3-azatricyclo[7.3.1.0⁵,¹³]trideca-1(12),5,7,9(13),10-pentaen-3-yl}propyl]amino}ethyl)amino]propan-2-yl]-6-azatetracyclo[6.5.2.0⁴,¹⁵.0¹¹,¹⁴]pentadeca-1,3,8,10,14-pentaene-5,7-dione
{"alternativeParents":["CHEMONTID:0002054","CHEMONTID:0004612","CHEMONTID:0001658","CHEMONTID:0002452","CHEMONTID:0000347","CHEMONTID:0003633","CHEMONTID:0001508","CHEMONTID:0002228","CHEMONTID:0004139","CHEMONTID:0000323","CHEMONTID:0003865","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0003609"],"directParent":"...
{"us":1,"wo":1}
null
InChI=1S/C17H12FNO4/c18-12-8-4-7-11-14(12)16(21)19(15(11)20)13(17(22)23)9-10-5-2-1-3-6-10/h1-8,13H,9H2,(H,22,23)/t13-/m0/s1
BGBXJFBJOWNMHY-ZDUSSCGKSA-N
OC(=O)[C@H](CC1=CC=CC=C1)N1C(=O)C2=CC=CC(F)=C2C1=O
C17H12FNO4
OC(=O)C(CC1=CC=CC=C1)N1C(=O)C2=CC=CC(F)=C2C1=O
(2S)-2-(4-fluoro-1,3-dioxoisoindol-2-yl)-3-phenylpropanoic acid
(2S)-2-(4-fluoro-1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)-3-phenylpropanoic acid
null
{"jp":1}
null
InChI=1S/C19H14F2IN3O/c20-15-6-13(7-16(22)17(15)21)18-14(10-25(24-18)9-11-3-4-11)19(26)12-2-1-5-23-8-12/h1-2,5-8,10-11H,3-4,9H2
BGCBHSFPSNMRPH-UHFFFAOYSA-N
FC1=C(F)C(I)=CC(=C1)C1=NN(CC2CC2)C=C1C(=O)C1=CN=CC=C1
C19H14F2IN3O
null
null
3-[1-(cyclopropylmethyl)-3-(3,4-difluoro-5-iodophenyl)-1H-pyrazole-4-carbonyl]pyridine
null
null
null
InChI=1S/C19H24N6O8S/c1-6-33-16(27)15-13(10-25(32-5)12(3)26)8-7-9-14(15)34(29,30)24-18(28)22-17-20-11(2)21-19(23-17)31-4/h7-9H,6,10H2,1-5H3,(H2,20,21,22,23,24,28)
BGCCWSRRQSDJNI-UHFFFAOYSA-N
CCOC(=O)C1=C(C=CC=C1CN(OC)C(C)=O)[S](=O)(=O)NC(=O)NC1=NC(C)=NC(OC)=N1
C19H24N6O8S
null
null
ethyl 2-({[(4-methoxy-6-methyl-1,3,5-triazin-2-yl)carbamoyl]amino}sulfonyl)-6-[(N-methoxyacetamido)methyl]benzoate
null
null
null
InChI=1S/C21H18ClF5N6O4/c1-32-20(34)33(31-30-32)15-4-2-3-14(22)13(15)9-35-16-8-7-12(18(28-16)37-19(23)24)17(11-5-6-11)29-36-10-21(25,26)27/h2-4,7-8,11,19H,5-6,9-10H2,1H3
BGCDZELSZRLGSN-UHFFFAOYSA-N
CN1N=NN(C1=O)C1=C(COC2=NC(OC(F)F)=C(C=C2)C(=NOCC(F)(F)F)C2CC2)C(Cl)=CC=C1
C21H18ClF5N6O4
null
null
1-(3-chloro-2-{[(5-{cyclopropyl[(2,2,2-trifluoroethoxy)imino]methyl}-6-(difluoromethoxy)pyridin-2-yl)oxy]methyl}phenyl)-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C19H15N3O6S/c23-16(11-4-6-12(7-5-11)22(25)26)10-20-29(27,28)17-9-8-15-18-13(17)2-1-3-14(18)19(24)21-15/h1-9,16,20,23H,10H2,(H,21,24)
BGCNJTLPTXKOGS-UHFFFAOYSA-N
C1=CC2=C(C=CC3=C2C(=C1)C(=O)N3)S(=O)(=O)NCC(C4=CC=C(C=C4)[N+](=O)[O-])O
C19H15N3O6S
C1=CC2=C(C=CC3=C2C(=C1)C(=O)N3)S(=O)(=O)NCC(C4=CC=C(C=C4)[N+](=O)[O-])O
N-[2-hydroxy-2-(4-nitrophenyl)ethyl]-2-oxo-1H-benzo[cd]indole-6-sulfonamide
N-[2-hydroxy-2-(4-nitrophenyl)ethyl]-3-oxo-2-azatricyclo[6.3.1.0⁴,¹²]dodeca-1(11),4(12),5,7,9-pentaene-9-sulfonamide
{"alternativeParents":["CHEMONTID:0003595","CHEMONTID:0001820","CHEMONTID:0000211","CHEMONTID:0000036","CHEMONTID:0004612","CHEMONTID:0001585","CHEMONTID:0003137","CHEMONTID:0001663","CHEMONTID:0001661","CHEMONTID:0000160","CHEMONTID:0003633","CHEMONTID:0004139","CHEMONTID:0001508","CHEMONTID:0003940","CHEMONTID:000415...
{"us":2}
null
InChI=1S/C24H23F5N6O3S/c1-5-13-10-14(20-21(26)33(3)30-22(20)38-24(27,28)29)16(25)11-19(13)39-12-15-17(8-7-9-18(15)37-6-2)35-23(36)34(4)31-32-35/h7-11H,5-6,12H2,1-4H3
BGCOKJXZDOEDGB-UHFFFAOYSA-N
CCOC1=CC=CC(N2N=NN(C)C2=O)=C1CSC1=C(CC)C=C(C2=C(F)N(C)N=C2OC(F)(F)F)C(F)=C1
C24H23F5N6O3S
null
null
1-{3-ethoxy-2-[({2-ethyl-5-fluoro-4-[5-fluoro-1-methyl-3-(trifluoromethoxy)-1H-pyrazol-4-yl]phenyl}sulfanyl)methyl]phenyl}-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C21H22ClN3O3/c1-27-18-9-4-14(13-23-25-10-2-3-11-25)17-12-19(28-20(17)18)21(26)24-16-7-5-15(22)6-8-16/h4-9,12,23H,2-3,10-11,13H2,1H3,(H,24,26)
BGCSZPPGXGBIQV-UHFFFAOYSA-N
COC1=C2OC(=CC2=C(CNN2CCCC2)C=C1)C(=O)NC1=CC=C(Cl)C=C1
C21H22ClN3O3
COC1=C2OC(=CC2=C(CNN2CCCC2)C=C1)C(=O)NC1=CC=C(Cl)C=C1
null
N-(4-chlorophenyl)-7-methoxy-4-{[(pyrrolidin-1-yl)amino]methyl}-1-benzofuran-2-carboxamide
null
null
null
InChI=1S/C16H18ClN3O3S/c1-19(2)20(15(21)14-9-18-10-24-14)13(16(22)23-3)8-11-4-6-12(17)7-5-11/h4-7,9-10,13H,8H2,1-3H3
BGCUAWQFKQCUMT-UHFFFAOYSA-N
COC(=O)C(CC1=CC=C(Cl)C=C1)N(N(C)C)C(=O)C1=CN=CS1
C16H18ClN3O3S
null
null
methyl 3-(4-chlorophenyl)-2-[N-(dimethylamino)-1-(1,3-thiazol-5-yl)formamido]propanoate
null
null
null
InChI=1S/C22H23N7O5S/c1-15-18(14-23-29(15)22-24-20(30)19-4-3-9-28(19)25-22)21(31)26-10-12-27(13-11-26)35(32,33)17-7-5-16(34-2)6-8-17/h3-9,14H,10-13H2,1-2H3,(H,24,25,30)
BGCWJAITOXHPEG-UHFFFAOYSA-N
CC1=C(C=NN1C2=NN3C=CC=C3C(=O)N2)C(=O)N4CCN(CC4)S(=O)(=O)C5=CC=C(C=C5)OC
C22H23N7O5S
COc1ccc(S(=O)(=O)N2CCN(C(=O)c3cnn(-c4nn5cccc5c(=O)[nH]4)c3C)CC2)cc1
2-[4-[4-(4-methoxyphenyl)sulfonylpiperazine-1-carbonyl]-5-methylpyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one
2-{4-[4-(4-methoxybenzenesulfonyl)piperazine-1-carbonyl]-5-methyl-1H-pyrazol-1-yl}-1H,4H-pyrrolo[2,1-f][1,2,4]triazin-4-one
null
null
null
InChI=1S/C16H17N3O4/c1-22-12-4-2-3-11(7-12)18-19-16(21)14-13(8-17-15(14)20)10-5-6-23-9-10/h2-7,9,13-14,18H,8H2,1H3,(H,17,20)(H,19,21)
BGCXUPFMBDKOCS-UHFFFAOYSA-N
COC1=CC=CC(NNC(=O)C2C(CNC2=O)C2=COC=C2)=C1
C16H17N3O4
null
null
4-(furan-3-yl)-N'-(3-methoxyphenyl)-2-oxopyrrolidine-3-carbohydrazide
null
null
null
InChI=1S/C10H25N2O.ClH/c1-9(2,3)7-10(4,13)8-12(5,6)11;/h13H,7-8,11H2,1-6H3;1H/q+1;/p-1
BGCXWSPQYGSISW-UHFFFAOYSA-M
CC(C)(C)CC(C)(C[N+](C)(C)N)O.[Cl-]
C10H25ClN2O
CC(C)(C)CC(C)(C[N+](C)(C)N)O.[Cl-]
amino-(2-hydroxy-2,4,4-trimethylpentyl)-dimethylazanium;chloride
1-(2-hydroxy-2,4,4-trimethylpentyl)-1,1-dimethylhydrazinium chloride
null
null
null
InChI=1S/C30H32F2N2O4/c1-37-23-15-25-26(34-18-23)30(36)28(35,16-19-11-13-33-14-12-19)17-24(20-5-3-2-4-6-20)29(30,38-25)22-9-7-21(8-10-22)27(31)32/h2-10,15,18-19,24,27,33,35-36H,11-14,16-17H2,1H3/t24-,28+,29-,30-/m0/s1
BGDQGNAKRSKSNB-XPSCAIQQSA-N
COC1=CN=C2C(O[C@]3([C@@H](C[C@](O)(CC4CCNCC4)[C@@]23O)C2=CC=CC=C2)C2=CC=C(C=C2)C(F)F)=C1
C30H32F2N2O4
COC1=CN=C2C(OC3(C(CC(O)(CC4CCNCC4)C23O)C2=CC=CC=C2)C2=CC=C(C=C2)C(F)F)=C1
null
(2S,3R,5S,6R)-6-[4-(difluoromethyl)phenyl]-10-methoxy-5-phenyl-3-[(piperidin-4-yl)methyl]-7-oxa-12-azatricyclo[6.4.0.0²,⁶]dodeca-1(12),8,10-triene-2,3-diol
null
null
null
InChI=1S/C14H9.3Br.Mg.Zn/c1-3-7-13-11(5-1)9-10-12-6-2-4-8-14(12)13;;;;;/h1-9H;;;;;/q4*-1;2*+2
BGDUCLMVSJSQRJ-UHFFFAOYSA-N
[Mg++].[Br-][Zn++]([Br-])([Br-])[C-]1=C2C=CC=CC2=C2C=CC=CC2=C1
C14H9Br3MgZn
[Mg++].[Br-][Zn++]([Br-])([Br-])[C-]1=C2C=CC=CC2=C2C=CC=CC2=C1
null
null
null
null
null
InChI=1S/C25H20F5N5O3S/c1-2-39(37,38)22-21(35-23(36)34-13-17(20(26)27)31-19(34)12-24(35)8-9-24)32-18-11-14(7-10-33(18)22)15-5-3-4-6-16(15)25(28,29)30/h3-7,10-11,13,20H,2,8-9,12H2,1H3
BGDUFGNCLILTGU-UHFFFAOYSA-N
CC[S](=O)(=O)C1=C(N=C2C=C(C=CN12)C1=C(C=CC=C1)C(F)(F)F)N1C(=O)N2C=C(N=C2CC11CC1)C(F)F
C25H20F5N5O3S
null
null
2'-(difluoromethyl)-6'-[3-(ethanesulfonyl)-7-[2-(trifluoromethyl)phenyl]imidazo[1,2-a]pyridin-2-yl]-6',8'-dihydro-5'H-spiro[cyclopropane-1,7'-imidazo[1,2-c]pyrimidin]-5'-one
null
null
null
InChI=1S/C16H12BrCl2N3O2/c1-21-16(23)14(19)15(12-4-3-11(24-2)6-13(12)17)22(21)10-5-9(18)7-20-8-10/h3-8H,1-2H3
BGDYMSFJXZAVGR-UHFFFAOYSA-N
COC1=CC(Br)=C(C=C1)C1=C(Cl)C(=O)N(C)N1C1=CN=CC(Cl)=C1
C16H12BrCl2N3O2
null
null
5-(2-bromo-4-methoxyphenyl)-4-chloro-1-(5-chloropyridin-3-yl)-2-methyl-2,3-dihydro-1H-pyrazol-3-one
null
null
null
InChI=1S/C22H17F2N3O/c23-19-6-5-18(12-20(19)24)27-21(28)7-4-14-2-1-3-15(10-14)17-11-16-8-9-25-22(16)26-13-17/h1-3,5-6,8-13H,4,7H2,(H,25,26)(H,27,28)
BGEBLJPHDOLICG-UHFFFAOYSA-N
C1=CC(=CC(=C1)C2=CN=C3C(=C2)C=CN3)CCC(=O)NC4=CC(=C(C=C4)F)F
C22H17F2N3O
C1=CC(=CC(=C1)C2=CN=C3C(=C2)C=CN3)CCC(=O)NC4=CC(=C(C=C4)F)F
N-(3,4-difluorophenyl)-3-[3-(1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]propanamide
N-(3,4-difluorophenyl)-3-(3-{1H-pyrrolo[2,3-b]pyridin-5-yl}phenyl)propanamide
null
null
null
InChI=1S/C20H25ClN4O3/c1-12(2)20(27)22-10-15-11-25(6-7-28-15)18-5-4-16(23-24-18)19-13(3)8-14(21)9-17(19)26/h4-5,8-9,12,15,26H,6-7,10-11H2,1-3H3,(H,22,27)/t15-/m1/s1
BGEDFEUCNBVASY-OAHLLOKOSA-N
CC1=CC(=CC(=C1C2=NN=C(C=C2)N3CCO[C@@H](C3)CNC(=O)C(C)C)O)Cl
C20H25ClN4O3
CC1=CC(=CC(=C1C2=NN=C(C=C2)N3CCOC(C3)CNC(=O)C(C)C)O)Cl
N-[[(2R)-4-[6-(4-chloro-2-hydroxy-6-methylphenyl)pyridazin-3-yl]morpholin-2-yl]methyl]-2-methylpropanamide
N-{[(2R)-4-[6-(4-chloro-2-hydroxy-6-methylphenyl)pyridazin-3-yl]morpholin-2-yl]methyl}-2-methylpropanamide
null
null
null
InChI=1S/C20H10ClF3N8O/c21-17-16(26-5-6-27-17)20(33)30-13-2-1-10(22)7-11(13)12-3-4-15(14(8-25)29-12)32-9-28-19(31-32)18(23)24/h1-7,9,18H,(H,30,33)
BGERJIXOLSIKDN-UHFFFAOYSA-N
FC(F)C1=NN(C=N1)C1=CC=C(N=C1C#N)C1=C(NC(=O)C2=NC=CN=C2Cl)C=CC(F)=C1
C20H10ClF3N8O
FC(F)C1=NN(C=N1)C1=CC=C(N=C1C#N)C1=C(NC(=O)C2=NC=CN=C2Cl)C=CC(F)=C1
null
3-chloro-N-(2-{6-cyano-5-[3-(difluoromethyl)-1H-1,2,4-triazol-1-yl]pyridin-2-yl}-4-fluorophenyl)pyrazine-2-carboxamide
null
null
null
InChI=1S/C20H19BrN6O/c1-12-8-16(27-15(11-22)4-5-25-27)9-13(2)17(12)10-14(3)26-20(28)18-19(21)24-7-6-23-18/h4-9,14H,10H2,1-3H3,(H,26,28)
BGETVIOHROFMNG-UHFFFAOYSA-N
CC(CC1=C(C)C=C(C=C1C)N1N=CC=C1C#N)NC(=O)C1=NC=CN=C1Br
C20H19BrN6O
null
null
3-bromo-N-{1-[4-(5-cyano-1H-pyrazol-1-yl)-2,6-dimethylphenyl]propan-2-yl}pyrazine-2-carboxamide
null
null
null
InChI=1S/C26H28N4/c1-4-23-28-24-22(21-14-13-17(2)15-18(21)3)16-27-29-26(24)30(23)25(20-11-8-12-20)19-9-6-5-7-10-19/h5-7,9-10,13-16,20,25H,4,8,11-12H2,1-3H3
BGEVCGCMRFXBGX-UHFFFAOYSA-N
CCC1=NC2=C(C=NN=C2N1C(C1CCC1)C1=CC=CC=C1)C1=C(C)C=C(C)C=C1
C26H28N4
null
null
7-[cyclobutyl(phenyl)methyl]-4-(2,4-dimethylphenyl)-6-ethyl-7H-imidazo[4,5-c]pyridazine
null
null
null
InChI=1S/C13H19NO2/c1-16-11-5-4-10-6-8-14-7-2-3-12(15)13(10,14)9-11/h4,11H,2-3,5-9H2,1H3/t11-,13+/m1/s1
BGEWGZAJFJXJKA-YPMHNXCESA-N
CO[C@@H]1CC=C2CCN3CCCC(=O)[C@]23C1
C13H19NO2
COC1CC=C2CCN3CCCC(=O)C23C1
null
(10R,11aS)-10-methoxy-1H,2H,3H,4H,6H,7H,9H,10H,11H-pyrido[2,1-r269234]indol-1-one
null
null
null
InChI=1S/C13H10Cl2F3N3O2S2/c1-20(25(2,22)23)10-5-7(3-4-9(10)14)21-11(24)6-8(12(15)19-21)13(16,17)18/h3-6H,1-2H3
BGFADVJYHKJCLM-UHFFFAOYSA-N
CN(C1=C(Cl)C=CC(=C1)N1N=C(Cl)C(=CC1=S)C(F)(F)F)[S](C)(=O)=O
C13H10Cl2F3N3O2S2
null
null
N-{2-chloro-5-[3-chloro-6-sulfanylidene-4-(trifluoromethyl)-1,6-dihydropyridazin-1-yl]phenyl}-N-methylmethanesulfonamide
null
null
null
InChI=1S/C18H9Br2F9N6O/c19-13-14(20)34-35(33-13)10-6-8(17(24,25)26)9(32-12(10)18(27,28)29)3-5-31-15(36)11-7(16(21,22)23)2-1-4-30-11/h1-2,4,6H,3,5H2,(H,31,36)
BGFHNOOFIFJEJT-UHFFFAOYSA-N
FC(F)(F)C1=CC(N2N=C(Br)C(Br)=N2)=C(N=C1CCNC(=O)C1=C(C=CC=N1)C(F)(F)F)C(F)(F)F
C18H9Br2F9N6O
null
null
N-{2-[5-(4,5-dibromo-2H-1,2,3-triazol-2-yl)-3,6-bis(trifluoromethyl)pyridin-2-yl]ethyl}-3-(trifluoromethyl)pyridine-2-carboxamide
null
null
null
InChI=1S/C21H19BrN2/c1-12-4-6-18-15(8-12)16-9-13(2)5-7-19(16)24(18)20-11-14(3)10-17(22)21(20)23/h4-11H,23H2,1-3H3
BGFKPLNNUFXHSX-UHFFFAOYSA-N
CC1=CC=C2N(C3=CC=C(C)C=C3C2=C1)C1=C(N)C(Br)=CC(C)=C1
C21H19BrN2
CC1=CC=C2N(C3=CC=C(C)C=C3C2=C1)C1=C(N)C(Br)=CC(C)=C1
null
2-bromo-6-(3,6-dimethyl-9H-carbazol-9-yl)-4-methylaniline
null
null
null
InChI=1S/C24H27Cl2N3O5/c1-14(2)9-20(22(30)28-32)29-8-7-24(23(29)31)6-5-15-3-4-16(10-21(15)34-24)33-13-17-18(25)11-27-12-19(17)26/h3-4,10-12,14,20,32H,5-9,13H2,1-2H3,(H,28,30)/t20-,24?/m1/s1
BGFNQAVMNVUYNE-CGHJUBPDSA-N
CC(C)C[C@@H](N1CCC2(CCC3=CC=C(OCC4=C(Cl)C=NC=C4Cl)C=C3O2)C1=O)C(=O)NO
C24H27Cl2N3O5
CC(C)CC(N1CCC2(CCC3=CC=C(OCC4=C(Cl)C=NC=C4Cl)C=C3O2)C1=O)C(=O)NO
null
(2R)-2-{7-[(3,5-dichloropyridin-4-yl)methoxy]-2'-oxo-3,4-dihydrospiro[1-benzopyran-2,3'-pyrrolidin]-1'-yl}-N-hydroxy-4-methylpentanamide
null
null
null
InChI=1S/C24H22BrFO4/c1-15(2)30-18-9-11-22(25)16(12-18)14-29-17-8-10-20(24(27)28-3)21(13-17)19-6-4-5-7-23(19)26/h4-13,15H,14H2,1-3H3
BGFOTPMKHJZDQK-UHFFFAOYSA-N
COC(=O)C1=C(C=C(OCC2=CC(OC(C)C)=CC=C2Br)C=C1)C1=C(F)C=CC=C1
C24H22BrFO4
CC(C)OC1=CC(=C(C=C1)Br)COC2=CC(=C(C=C2)C(=O)OC)C3=CC=CC=C3F
methyl 4-[(2-bromo-5-propan-2-yloxyphenyl)methoxy]-2-(2-fluorophenyl)benzoate
methyl 5-{[2-bromo-5-(propan-2-yloxy)phenyl]methoxy}-2'-fluoro-[1,1'-biphenyl]-2-carboxylate
{"alternativeParents":["CHEMONTID:0001350","CHEMONTID:0004742","CHEMONTID:0002341","CHEMONTID:0000321","CHEMONTID:0001100","CHEMONTID:0001098","CHEMONTID:0000128","CHEMONTID:0001031","CHEMONTID:0001029","CHEMONTID:0003416","CHEMONTID:0001517","CHEMONTID:0001515","CHEMONTID:0003940","CHEMONTID:0004150"],"directParent":"...
{"ep":1,"jp":2,"us":2,"wo":1}
null
InChI=1S/C16H10O8.2C10H8N2.C2H2O4.2Cu.2H2O/c17-13(18)9-3-1-7(5-11(9)15(21)22)8-2-4-10(14(19)20)12(6-8)16(23)24;2*1-3-7-11-9(5-1)10-6-2-4-8-12-10;3-1(4)2(5)6;;;;/h1-6H,(H,17,18)(H,19,20)(H,21,22)(H,23,24);2*1-8H;(H,3,4)(H,5,6);;;2*1H2/q;;;;2*+2;;/p-4
BGFQKTYFAZBWNR-UHFFFAOYSA-J
OC(=O)C1=C(C=C(C=C1)C1=CC(C([O-])=O)=C(C=C1)C(O)=O)C([O-])=O.[OH2][Cu++]123[O-]C4=[O][Cu++]5([OH2])([O-]C4=[O]1)[N]1=CC=CC=C1C1=CC=CC=[N]51.C1=CC=[N]2C(=C1)C1=CC=CC=[N]31 |c:5,7,15,17,34,39,41,46,51,56,61,t:3,10,28,37,44,48,53,59,63,(.74,14.38,;1.51,15.72,;.74,17.05,;3.05,15.72,;3.82,17.05,;5.36,17.05,;6.13,15.72,;5.36...
C38H28Cu2N4O14
null
null
null
null
null
null
InChI=1S/C54H33BN2S2/c1-54(2)39-28-33(57-43-18-10-15-37-35-13-4-3-12-34(35)36-14-9-11-30-21-24-44(57)51(49(30)36)50(37)43)22-23-38(39)53-40(54)25-32(29-56-53)31-26-47-52-48(27-31)59-46-20-8-6-17-42(46)55(52)41-16-5-7-19-45(41)58-47/h3-29H,1-2H3
BGFRFWLVLAHJLM-UHFFFAOYSA-N
CC1(C)C2=CC(=CC=C2C2=NC=C(C=C12)C1=CC2=C3B(C4=CC=CC=C4SC3=C1)C1=CC=CC=C1S2)N1C2=C3C4=C1C=CC1=C4C(=CC=C1)C1=CC=CC=C1C3=CC=C2
C54H33BN2S2
null
null
23-(3-{8,14-dithia-1-borapentacyclo[11.7.1.0²,⁷.0⁹,²¹.0¹⁵,²⁰]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl}-5,5-dimethyl-5H-indeno[1,2-b]pyridin-7-yl)-23-azahexacyclo[12.7.1.1³,²¹.0²,⁷.0⁸,¹³.0¹⁸,²²]tricosa-1(21),2,4,6,8,10,12,14,16,18(22),19-undecaene
null
null
null
InChI=1S/C21H17N3O/c25-15-18-14-23-24(21(18)20-8-4-5-13-22-20)19-11-9-17(10-12-19)16-6-2-1-3-7-16/h1-14,25H,15H2
BGFRWZYLOPSNBO-UHFFFAOYSA-N
OCC1=C(N(N=C1)C1=CC=C(C=C1)C1=CC=CC=C1)C1=CC=CC=N1
C21H17N3O
null
null
(1-{[1,1'-biphenyl]-4-yl}-5-(pyridin-2-yl)-1H-pyrazol-4-yl)methanol
null
null
null