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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/C22H21F2N3O4/c1-4-27-20(28)19(17(11-26-27)30-21(29)12(2)3)18-15-7-5-13(10-25)9-14(15)6-8-16(18)31-22(23)24/h5,7,9,11-12,22H,4,6,8H2,1-3H3
BPLGZXACGBKXIR-UHFFFAOYSA-N
CCN1N=CC(OC(=O)C(C)C)=C(C1=O)C1=C(CCC2=CC(=CC=C12)C#N)OC(F)F
C22H21F2N3O4
null
null
5-[6-cyano-2-(difluoromethoxy)-3,4-dihydronaphthalen-1-yl]-1-ethyl-6-oxo-1,6-dihydropyridazin-4-yl 2-methylpropanoate
null
null
null
InChI=1S/C15H19Cl2N3O3S/c1-15(2)5-3-7(4-6-15)18-13(21)8-10(19-23-14(8)22)11-9(16)12(17)20-24-11/h7-8,10,19H,3-6H2,1-2H3,(H,18,21)
BPLHBSZOLZDGHI-UHFFFAOYSA-N
CC1(C)CCC(CC1)NC(=O)C1C(NOC1=O)C1=C(Cl)C(Cl)=NS1
C15H19Cl2N3O3S
null
null
3-(3,4-dichloro-1,2-thiazol-5-yl)-N-(4,4-dimethylcyclohexyl)-5-oxo-1,2-oxazolidine-4-carboxamide
null
null
null
InChI=1S/C25H25N5O2S3/c1-7-9-17-10-8-11-20(30-25(31)29(4)27-28-30)19(17)14-32-21-13-15(2)18(12-16(21)3)22-23(33-5)26-24(34-6)35-22/h8,10-13H,14H2,1-6H3
BPLJRVKQYOBPMT-UHFFFAOYSA-N
CSC1=NC(SC)=C(S1)C1=CC(C)=C(OCC2=C(C=CC=C2C#CC)N2N=NN(C)C2=O)C=C1C
C25H25N5O2S3
null
null
1-[2-({4-[2,4-bis(methylsulfanyl)-1,3-thiazol-5-yl]-2,5-dimethylphenoxy}methyl)-3-(prop-1-yn-1-yl)phenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C14H9ClN4O/c15-12-5-3-10(4-6-12)8-17-14-19-18-13(20-14)11-2-1-7-16-9-11/h1-9H
BPLKICTZHXZIOZ-UHFFFAOYSA-N
C1=CC(=CN=C1)C2=NN=C(O2)N=CC3=CC=C(C=C3)Cl
C14H9ClN4O
C1=CC(=CN=C1)C2=NN=C(O2)N=CC3=CC=C(C=C3)Cl
1-(4-chlorophenyl)-N-(5-pyridin-3-yl-1,3,4-oxadiazol-2-yl)methanimine
1-(4-chlorophenyl)-N-[5-(pyridin-3-yl)-1,3,4-oxadiazol-2-yl]methanimine
null
null
null
InChI=1S/C20H24N4O4.C6H6O3S/c1-12-27-16-9-13-10-18(22-19(21)14(13)11-17(16)28-12)23-4-6-24(7-5-23)20(25)15-3-2-8-26-15;7-10(8,9)6-4-2-1-3-5-6/h9-12,15H,2-8H2,1H3,(H2,21,22);1-5H,(H,7,8,9)/t12?,15-;/m1./s1
BPLNVGHLNIAGFG-LTXLLRJYSA-N
O[S](=O)(=O)C1=CC=CC=C1.CC1OC2=CC3=CC(=NC(N)=C3C=C2O1)N1CCN(CC1)C(=O)[C@H]1CCCO1
C26H30N4O7S
null
null
2-methyl-7-{4-[(2R)-oxolane-2-carbonyl]piperazin-1-yl}-2H-[1,3]dioxolo[4,5-g]isoquinolin-5-amine; benzenesulfonic acid
null
null
null
InChI=1S/C23H18ClF3N6O/c1-13(2)33-12-29-21(32-33)20-28-11-16(19(24)31-20)14-7-4-6-10-18(14)30-22(34)15-8-3-5-9-17(15)23(25,26)27/h3-13H,1-2H3,(H,30,34)
BPLQTBVCZRSOKN-UHFFFAOYSA-N
CC(C)N1C=NC(=N1)C1=NC=C(C(Cl)=N1)C1=C(NC(=O)C2=C(C=CC=C2)C(F)(F)F)C=CC=C1
C23H18ClF3N6O
null
null
N-(2-{4-chloro-2-[1-(propan-2-yl)-1H-1,2,4-triazol-3-yl]pyrimidin-5-yl}phenyl)-2-(trifluoromethyl)benzamide
null
null
null
InChI=1S/C11H9NO2S2/c1-8-4-5-10(9(7-8)12(13)14)16-11-3-2-6-15-11/h2-7H,1H3
BPLSRGHYJROLEE-UHFFFAOYSA-N
CC1=CC(=C(SC2=CC=CS2)C=C1)[N](=O)=O
C11H9NO2S2
CC1=CC(=C(SC2=CC=CS2)C=C1)N(=O)=O
null
2-[(4-methyl-2-nitrophenyl)sulfanyl]thiophene
null
null
null
InChI=1S/C18H12F4N4O2S2/c1-25-12-5-4-10(29-18(20,21)22)7-11(12)16(27)14(24-25)15-17(30(2)28)26-8-9(19)3-6-13(26)23-15/h3-8H,1-2H3
BPLUDZKEFDKJPQ-UHFFFAOYSA-N
CN1N=C(C2=C(N3C=C(F)C=CC3=N2)[S](C)=O)C(=O)C2=CC(SC(F)(F)F)=CC=C12
C18H12F4N4O2S2
null
null
3-{6-fluoro-3-methanesulfinylimidazo[1,2-a]pyridin-2-yl}-1-methyl-6-[(trifluoromethyl)sulfanyl]-1,4-dihydrocinnolin-4-one
null
null
null
InChI=1S/C25H24N2O4/c28-23(21-14-8-3-9-15-21)17-26-24(29)22(16-19-10-4-1-5-11-19)27-25(30)31-18-20-12-6-2-7-13-20/h1-15,22H,16-18H2,(H,26,29)(H,27,30)/t22-/m0/s1
BPLVTFULHMCRCG-QFIPXVFZSA-N
O=C(N[C@@H](CC1=CC=CC=C1)C(=O)NCC(=O)C1=CC=CC=C1)OCC1=CC=CC=C1
C25H24N2O4
null
null
benzyl N-[(1S)-1-[(2-oxo-2-phenylethyl)carbamoyl]-2-phenylethyl]carbamate
null
null
null
InChI=1S/C21H16F6N4O2/c1-13-3-4-15(11-14(13)12-28)31-9-7-17(30-31)16-5-6-18(29-19(16)33-21(25,26)27)32-10-2-8-20(22,23)24/h3-7,9,11H,10,12,28H2,1H3
BPLXQFBVJBDDBP-UHFFFAOYSA-N
CC1=C(CN)C=C(C=C1)N1C=CC(=N1)C1=C(OC(F)(F)F)N=C(OCC#CC(F)(F)F)C=C1
C21H16F6N4O2
null
null
1-[2-methyl-5-(3-{6-[(4,4,4-trifluorobut-2-yn-1-yl)oxy]-2-(trifluoromethoxy)pyridin-3-yl}-1H-pyrazol-1-yl)phenyl]methanamine
null
null
null
InChI=1S/C16H23NOSi/c1-5-6-7-8-12-17-13-14-10-9-11-15(16(14)18)19(2,3)4/h5-6,9-11,17-18H,12-13H2,1-4H3/b6-5+
BPMAKKVBEHHGOU-AATRIKPKSA-N
C\C=C\C#CCNCC1=CC=CC(=C1O)[Si](C)(C)C
C16H23NOSi
CC=CC#CCNCC1=CC=CC(=C1O)[Si](C)(C)C
null
2-({[(4E)-hex-4-en-2-yn-1-yl]amino}methyl)-6-(trimethylsilyl)phenol
null
null
null
InChI=1S/C25H33N5O7/c1-17(31)27-13-6-5-10-19(23(33)28-35)30(15-21(26)32)24(34)25(11-7-12-25)20-14-22(29-37-20)36-16-18-8-3-2-4-9-18/h2-4,8-9,14,19,35H,5-7,10-13,15-16H2,1H3,(H2,26,32)(H,27,31)(H,28,33)/t19-/m1/s1
BPMCOFFPEADOLH-LJQANCHMSA-N
CC(=O)NCCCC[C@@H](N(CC(N)=O)C(=O)C1(CCC1)C1=CC(OCC2=CC=CC=C2)=NO1)C(=O)NO
C25H33N5O7
CC(=O)NCCCCC(N(CC(N)=O)C(=O)C1(CCC1)C1=CC(OCC2=CC=CC=C2)=NO1)C(=O)NO
null
(2R)-2-(1-{1-[3-(benzyloxy)-1,2-oxazol-5-yl]cyclobutyl}-N-(carbamoylmethyl)formamido)-6-acetamido-N-hydroxyhexanamide
null
null
null
InChI=1S/2C18H15P.C3H4S2.2CO.Br.Os/c2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-2-5-3-4-1;2*1-2;;/h2*1-15H;1-2H2;;;;/q;;-2;;;-1;+4
BPMDBQOXEMJHSB-UHFFFAOYSA-N
[Br-][Os+4](C#[O])(C#[O])(=[C--]1SCCS1)([P](C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1)[P](C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1
C41H34BrO2OsP2S2
null
null
null
null
null
null
InChI=1S/C10H6BrNO/c11-10-8(6-13)2-1-7-5-12-4-3-9(7)10/h1-6H
BPMGHBUGBBAJBR-UHFFFAOYSA-N
BrC1=C(C=O)C=CC2=C1C=CN=C2
C10H6BrNO
BrC1=C(C=O)C=CC2=C1C=CN=C2
null
5-bromoisoquinoline-6-carbaldehyde
null
null
null
InChI=1S/C16H16BrF3N2S2/c1-11-8-21-15(22-9-11)24-14-5-2-4-13(17)12(14)10-23-7-3-6-16(18,19)20/h2,4-5,8-9H,3,6-7,10H2,1H3
BPMGOMNRZSLERO-UHFFFAOYSA-N
CC1=CN=C(SC2=C(CSCCCC(F)(F)F)C(Br)=CC=C2)N=C1
C16H16BrF3N2S2
null
null
2-[(3-bromo-2-{[(4,4,4-trifluorobutyl)sulfanyl]methyl}phenyl)sulfanyl]-5-methylpyrimidine
null
null
null
InChI=1S/C15H21IN2O5S/c1-22-15(19)14(17-7-9-23-10-8-17)11-18(24(2,20)21)13-5-3-12(16)4-6-13/h3-6,14H,7-11H2,1-2H3/t14-/m0/s1
BPMGTPHWAORPHA-AWEZNQCLSA-N
COC(=O)[C@H](CN(C1=CC=C(I)C=C1)[S](C)(=O)=O)N1CCOCC1
C15H21IN2O5S
COC(=O)C(CN(C1=CC=C(I)C=C1)S(C)(=O)=O)N1CCOCC1
methyl (2S)-3-(4-iodo-N-methylsulfonylanilino)-2-morpholin-4-ylpropanoate
methyl (2S)-3-[N-(4-iodophenyl)methanesulfonamido]-2-(morpholin-4-yl)propanoate
null
null
null
InChI=1S/C17H19ClO/c1-11-9-12(13-7-5-6-8-15(13)18)10-14(16(11)19)17(2,3)4/h5-10,19H,1-4H3
BPMJVYJQXYARQG-UHFFFAOYSA-N
CC1=CC(=CC(=C1O)C(C)(C)C)C1=C(Cl)C=CC=C1
C17H19ClO
null
null
3-tert-butyl-2'-chloro-5-methyl-[1,1'-biphenyl]-4-ol
null
null
null
InChI=1S/C21H14N2O2S.Cl.Cu.2H2O/c24-21(25)15-8-2-1-7-14(15)13-22-17-10-4-3-9-16(17)20-23-18-11-5-6-12-19(18)26-20;;;;/h1-13H,(H,24,25);;;2*1H2/q;-1;+2;;/p-1
BPMXUXVEFFLIGV-UHFFFAOYSA-M
[OH2][Cu++]12([OH2])([Cl-])[O-]C(=O)C3=CC=CC=C3C=[N]1C1=CC=CC=C1C1=[N]2C2=CC=CC=C2S1 |c:9,11,14,19,21,24,29,31,t:7,17,27,(6.81,6.06,;5.42,5.39,;6.96,5.33,;6.34,6.63,;5.65,6.91,;4.61,8.04,;5.17,9.48,;3.07,7.93,;2.4,9.31,;.87,9.43,;,8.16,;.67,6.77,;2.2,6.65,;2.66,5.18,;4.09,4.62,;4.09,3.08,;2.76,2.31,;2.76,.77,;4.09,,;5....
C21H17ClCuN2O4S
null
null
null
null
null
null
InChI=1S/C21H18N4/c1-15(16-7-3-2-4-8-16)24-25-18-13-11-17(12-14-18)21-22-19-9-5-6-10-20(19)23-21/h2-14,25H,1H3,(H,22,23)
BPNBMMORGALCKP-UHFFFAOYSA-N
CC(=NNC1=CC=C(C=C1)C1=NC2=CC=CC=C2N1)C1=CC=CC=C1
C21H18N4
null
null
2-{4-[2-(1-phenylethylidene)hydrazin-1-yl]phenyl}-1H-1,3-benzodiazole
null
null
null
InChI=1S/C18H22Cl3N3O3/c1-3-4-11(2)14-15(18(21)24-23-17(14)20)16-13(19)9-12(10-22-16)27-8-7-26-6-5-25/h9-11,25H,3-8H2,1-2H3
BPNBTQRHOLYKDV-UHFFFAOYSA-N
CCCC(C)C1=C(Cl)N=NC(Cl)=C1C1=C(Cl)C=C(OCCOCCO)C=N1
C18H22Cl3N3O3
null
null
2-[2-({5-chloro-6-[3,6-dichloro-5-(pentan-2-yl)pyridazin-4-yl]pyridin-3-yl}oxy)ethoxy]ethan-1-ol
null
null
null
InChI=1S/C22H26O5/c1-16-6-9-21(14-18(16)13-19(15-23)22(24)26-3)27-12-4-5-17-7-10-20(25-2)11-8-17/h6-11,14-15,23H,4-5,12-13H2,1-3H3
BPNCDKPTZBQHKD-UHFFFAOYSA-N
COC(=O)C(CC1=CC(OCCCC2=CC=C(OC)C=C2)=CC=C1C)=CO
C22H26O5
null
null
methyl 3-hydroxy-2-({5-[3-(4-methoxyphenyl)propoxy]-2-methylphenyl}methyl)prop-2-enoate
null
null
null
InChI=1S/C23H24F2N6O3S2/c1-13-21(35-5)30(14(2)26-13)15-9-10-18(19(11-15)33-4)34-12-16-17(31-23(32)29(3)27-28-31)7-6-8-20(16)36-22(24)25/h6-11,22H,12H2,1-5H3
BPNDSGQEIYKUMJ-UHFFFAOYSA-N
COC1=C(OCC2=C(C=CC=C2SC(F)F)N2N=NN(C)C2=O)C=CC(=C1)N1C(C)=NC(C)=C1SC
C23H24F2N6O3S2
null
null
1-{3-[(difluoromethyl)sulfanyl]-2-({4-[2,4-dimethyl-5-(methylsulfanyl)-1H-imidazol-1-yl]-2-methoxyphenoxy}methyl)phenyl}-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C20H19ClN2O3.ClH/c1-25-20(24)16-7-14-18-13(9-21)10-22-15(18)8-17(19(14)23-16)26-11-12-5-3-2-4-6-12;/h2-8,13,22-23H,9-11H2,1H3;1H/t13-;/m1./s1
BPNFENUEJOZYHE-BTQNPOSSSA-N
Cl.COC(=O)C1=CC2=C(N1)C(OCC1=CC=CC=C1)=CC1=C2[C@H](CCl)CN1
C20H20Cl2N2O3
null
null
methyl (8S)-4-(benzyloxy)-8-(chloromethyl)-3H,6H,7H,8H-pyrrolo[3,2-e]indole-2-carboxylate hydrochloride
null
null
null
InChI=1S/C14H10F7N5O3S/c1-2-30(27,28)10-8(3-22)25-26-9(10)11-23-4-7(5-24-11)29-6-12(15,16)13(17,18)14(19,20)21/h4-5H,2,6H2,1H3,(H,25,26)
BPNGGYUQAJRLGN-UHFFFAOYSA-N
CC[S](=O)(=O)C1=C(NN=C1C#N)C1=NC=C(OCC(F)(F)C(F)(F)C(F)(F)F)C=N1
C14H10F7N5O3S
null
null
4-(ethanesulfonyl)-5-[5-(2,2,3,3,4,4,4-heptafluorobutoxy)pyrimidin-2-yl]-1H-pyrazole-3-carbonitrile
null
null
null
InChI=1S/C20H18Cl2F3N3O5/c1-4-5-8-27-18(31)15(16(17(22)26-27)33-11(3)30)19(32)28(10(2)29)14-9-12(20(23,24)25)6-7-13(14)21/h6-7,9H,4-5,8H2,1-3H3
BPNJFJZLASHMFB-UHFFFAOYSA-N
CCCCN1N=C(Cl)C(OC(C)=O)=C(C(=O)N(C(C)=O)C2=CC(=CC=C2Cl)C(F)(F)F)C1=O
C20H18Cl2F3N3O5
null
null
1-butyl-3-chloro-5-({N-[2-chloro-5-(trifluoromethyl)phenyl]acetamido}carbonyl)-6-oxo-1,6-dihydropyridazin-4-yl acetate
null
null
null
InChI=1S/C19H20F2N4O3/c1-11-3-6-15(27-10-14-8-16(28-23-14)12-4-5-12)7-13(11)9-25-18(17(20)21)22-24(2)19(25)26/h3,6-8,12,17H,4-5,9-10H2,1-2H3
BPNSXROIICEDSK-UHFFFAOYSA-N
CN1N=C(C(F)F)N(CC2=CC(OCC3=NOC(=C3)C3CC3)=CC=C2C)C1=O
C19H20F2N4O3
null
null
4-({5-[(5-cyclopropyl-1,2-oxazol-3-yl)methoxy]-2-methylphenyl}methyl)-3-(difluoromethyl)-1-methyl-4,5-dihydro-1H-1,2,4-triazol-5-one
null
null
null
InChI=1S/C18H21NO6/c1-10-13(24-14-6-4-5-9-23-14)8-7-12-16(20)15(11(2)19-22-3)18(21)25-17(10)12/h7-8,14,20H,4-6,9H2,1-3H3/b19-11+
BPNWADZTUKDTOZ-YBFXNURJSA-N
CC1=C(C=CC2=C1OC(=O)C(=C2O)/C(=N/OC)/C)OC3CCCCO3
C18H21NO6
CC1=C(C=CC2=C1OC(=O)C(=C2O)C(=NOC)C)OC3CCCCO3
4-hydroxy-3-[(E)-N-methoxy-C-methylcarbonimidoyl]-8-methyl-7-(oxan-2-yloxy)chromen-2-one
4-hydroxy-3-[(1E)-1-(methoxyimino)ethyl]-8-methyl-7-(oxan-2-yloxy)-2H-chromen-2-one
null
{"cn":1,"jp":1,"us":3}
null
InChI=1S/C24H25Cl4NO6/c1-2-35-29(16-30)10-8-17-4-6-18(7-5-17)24(31)34-12-3-11-33-23-20(25)14-19(15-21(23)26)32-13-9-22(27)28/h4-7,9,14-16H,2-3,8,10-13H2,1H3
BPNWAUTZOFRHHE-UHFFFAOYSA-N
CCON(CCC1=CC=C(C=C1)C(=O)OCCCOC1=C(Cl)C=C(OCC=C(Cl)Cl)C=C1Cl)C=O
C24H25Cl4NO6
CCON(CCC1=CC=C(C=C1)C(=O)OCCCOC1=C(Cl)C=C(OCC=C(Cl)Cl)C=C1Cl)C=O
null
3-{2,6-dichloro-4-[(3,3-dichloroprop-2-en-1-yl)oxy]phenoxy}propyl 4-[2-(N-ethoxyformamido)ethyl]benzoate
null
null
null
InChI=1S/C52H28B2O2/c1-3-11-29(12-4-1)33-23-37-35-21-19-31-26-42-50-36(38-24-34(30-13-5-2-6-14-30)28-46-52(38)54(42)40-16-8-10-18-44(40)56-46)22-20-32-25-41(49(35)47(31)48(32)50)53-39-15-7-9-17-43(39)55-45(27-33)51(37)53/h1-28H
BPNZEHFMNXPVGG-UHFFFAOYSA-N
B12C3=CC=CC=C3OC4=CC(=CC(=C41)C5=C6C2=CC7=C8C6=C(C=C5)C=C9C8=C(C=C7)C1=C2B9C3=CC=CC=C3OC2=CC(=C1)C1=CC=CC=C1)C1=CC=CC=C1
C52H28B2O2
B12C3=CC=CC=C3OC4=CC(=CC(=C41)C5=C6C2=CC7=C8C6=C(C=C5)C=C9C8=C(C=C7)C1=C2B9C3=CC=CC=C3OC2=CC(=C1)C1=CC=CC=C1)C1=CC=CC=C1
15,34-diphenyl-12,31-dioxa-5,24-diboradodecacyclo[21.17.1.14,40.15,13.124,32.02,21.03,18.06,11.025,30.037,41.017,44.036,43]tetratetraconta-1(40),2(21),3(18),4(42),6,8,10,13,15,17(44),19,22,25,27,29,32,34,36(43),37(41),38-icosaene
15,34-diphenyl-12,31-dioxa-5,24-diboradodecacyclo[21.17.1.1⁴,⁴⁰.1⁵,¹³.1²⁴,³².0²,²¹.0³,¹⁸.0⁶,¹¹.0²⁵,³⁰.0³⁷,⁴¹.0¹⁷,⁴⁴.0³⁶,⁴³]tetratetraconta-1(40),2,4(42),6,8,10,13(44),14,16,18,20,22,25,27,29,32(43),33,35,37(41),38-icosaene
null
null
null
InChI=1S/C23H21F4N7O3/c1-3-36-21-17(23(25,26)27)9-14(11-28-21)33-19(24)10-20(29-33)37-12-16-15(13-7-8-13)5-4-6-18(16)34-22(35)32(2)30-31-34/h4-6,9-11,13H,3,7-8,12H2,1-2H3
BPOCRSZEOONUTR-UHFFFAOYSA-N
CCOC1=NC=C(C=C1C(F)(F)F)N1N=C(OCC2=C(C=CC=C2C2CC2)N2N=NN(C)C2=O)C=C1F
C23H21F4N7O3
null
null
1-{3-cyclopropyl-2-[({1-[6-ethoxy-5-(trifluoromethyl)pyridin-3-yl]-5-fluoro-1H-pyrazol-3-yl}oxy)methyl]phenyl}-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C7H5NO3S.C7H4NO3S.C6H16N2O2.Zn/c2*9-7-5-3-1-2-4-6(5)12(10,11)8-7;7-1-2-8(3-5-9)4-6-10;/h1-4H,(H,8,9);1-4H;9-10H,1-7H2;/q;-1;;+2/p-1
BPOIELABXZHCQQ-UHFFFAOYSA-M
O=C1[N-]([S](=O)(=O)C2=CC=CC=C12)[Zn++]123([NH2]CC[N]1(CC[OH]2)CC[OH]3)[O-]C1=N[S](=O)(=O)C2=CC=CC=C12
C20H24N4O8S2Zn
O=C1[N-](S(=O)(=O)C2=CC=CC=C12)[Zn++]123([NH2]CC[N]1(CC[OH]2)CC[OH]3)[O-]C1=NS(=O)(=O)C2=CC=CC=C12
null
null
null
null
null
InChI=1S/C19H17NO/c1-2-8-14(9-3-1)15-10-4-5-11-16(15)19-20-17-12-6-7-13-18(17)21-19/h1-3,6-9,12-13H,4-5,10-11H2
BPOOLFWITGOBJW-UHFFFAOYSA-N
C1CCC(C2=CC=CC=C2)=C(C1)C1=NC2=CC=CC=C2O1
C19H17NO
C1CCC(C2=CC=CC=C2)=C(C1)C1=NC2=CC=CC=C2O1
null
2-(2-phenylcyclohex-1-en-1-yl)-1,3-benzoxazole
null
null
null
InChI=1S/C15H12BrCl3F3N3O2S/c1-25-13(27-5-15(20,21)22)10(16)12(24-25)11-7(18)3-6(17)9(23-11)4-8(19)14(26)28-2/h3,8H,4-5H2,1-2H3
BPOQJDSWDKBQAL-UHFFFAOYSA-N
CSC(=O)C(Cl)CC1=NC(C2=NN(C)C(OCC(F)(F)F)=C2Br)=C(Cl)C=C1Cl
C15H12BrCl3F3N3O2S
null
null
3-{6-[4-bromo-1-methyl-5-(2,2,2-trifluoroethoxy)-1H-pyrazol-3-yl]-3,5-dichloropyridin-2-yl}-2-chloro-1-(methylsulfanyl)propan-1-one
null
null
null
InChI=1S/C24H19ClF6N4O2S2/c1-4-13-8-12(2)21(38-13)14-9-16(23(26,27)28)19(10-17(14)25)37-11-15-18(35-22(36)34(3)32-33-35)6-5-7-20(15)39-24(29,30)31/h5-10H,4,11H2,1-3H3
BPORJCAWNZTPCD-UHFFFAOYSA-N
CCC1=CC(C)=C(S1)C1=CC(=C(OCC2=C(C=CC=C2SC(F)(F)F)N2N=NN(C)C2=O)C=C1Cl)C(F)(F)F
C24H19ClF6N4O2S2
null
null
1-(2-{[5-chloro-4-(5-ethyl-3-methylthiophen-2-yl)-2-(trifluoromethyl)phenoxy]methyl}-3-[(trifluoromethyl)sulfanyl]phenyl)-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C57H42N2/c1-56(2)48-23-13-11-19-40(48)45-33-37(28-31-49(45)56)53-42-20-8-9-21-43(42)54(55-58-51-24-14-15-25-52(51)59(55)38-16-6-5-7-17-38)44-30-27-35(32-46(44)53)36-26-29-41-39-18-10-12-22-47(39)57(3,4)50(41)34-36/h5-34H,1-4H3
BPOSQHGBAMIXKR-UHFFFAOYSA-N
CC1(C2=C(C=C(C=C2)C3=C4C=C(C=CC4=C(C5=CC=CC=C53)C6=NC7=CC=CC=C7N6C8=CC=CC=C8)C9=CC2=C(C=C9)C3=CC=CC=C3C2(C)C)C2=CC=CC=C21)C
C57H42N2
CC1(C2=C(C=C(C=C2)C3=C4C=C(C=CC4=C(C5=CC=CC=C53)C6=NC7=CC=CC=C7N6C8=CC=CC=C8)C9=CC2=C(C=C9)C3=CC=CC=C3C2(C)C)C2=CC=CC=C21)C
2-[3-(9,9-dimethylfluoren-2-yl)-10-(9,9-dimethylfluoren-3-yl)anthracen-9-yl]-1-phenylbenzimidazole
2-[3-(9,9-dimethyl-9H-fluoren-2-yl)-10-(9,9-dimethyl-9H-fluoren-3-yl)anthracen-9-yl]-1-phenyl-1H-1,3-benzodiazole
{"intermediateNodes":[],"alternativeParents":["CHEMONTID:0000330","CHEMONTID:0001550","CHEMONTID:0000018","CHEMONTID:0000020","CHEMONTID:0002327","CHEMONTID:0002311","CHEMONTID:0002279","CHEMONTID:0004144","CHEMONTID:0004139","CHEMONTID:0000278","CHEMONTID:0004150"],"substituents":["Arylnaphthalene lignan skeleton","Ph...
{"us":1}
null
InChI=1S/C33H31BrN4O8/c34-23-9-6-19(7-10-23)14-22(33(43)44)17-35-30(40)25-12-13-37(31(41)20-4-2-1-3-5-20)28-16-24(32(42)38(25)28)36-29(39)21-8-11-26-27(15-21)46-18-45-26/h1-11,15,22,24-25,28H,12-14,16-18H2,(H,35,40)(H,36,39)(H,43,44)/t22-,24-,25-,28?/m0/s1
BPOUKWAAWQBFGY-XPSPKCQMSA-N
[H]C12C[C@H](NC(=O)C3=CC=C4OCOC4=C3)C(=O)N1[C@@H](CCN2C(=O)C1=CC=CC=C1)C(=O)NC[C@H](CC1=CC=C(Br)C=C1)C(O)=O
C33H31BrN4O8
[H]C12CC(NC(=O)C3=CC=C4OCOC4=C3)C(=O)N1C(CCN2C(=O)C1=CC=CC=C1)C(=O)NCC(CC1=CC=C(Br)C=C1)C(O)=O
null
(2S)-3-{[(4S,7S)-1-benzoyl-7-(2H-1,3-benzodioxole-5-amido)-6-oxo-octahydropyrrolo[1,2-a]pyrimidin-4-yl]formamido}-2-[(4-bromophenyl)methyl]propanoic acid
null
null
null
InChI=1S/C24H25F3N2O/c1-2-3-6-18(15-17-10-12-20(13-11-17)24(25,26)27)16-22(30)29-21-9-4-7-19-8-5-14-28-23(19)21/h4-5,7-14,18H,2-3,6,15-16H2,1H3,(H,29,30)
BPOVPPBCZDCCLT-UHFFFAOYSA-N
CCCCC(CC(=O)NC1=CC=CC2=C1N=CC=C2)CC1=CC=C(C=C1)C(F)(F)F
C24H25F3N2O
null
null
N-(quinolin-8-yl)-3-{[4-(trifluoromethyl)phenyl]methyl}heptanamide
null
null
null
InChI=1S/C20H17ClF3N3O4S/c1-12(2)32(29,30)27-17-14(7-8-15(31-3)16(17)21)26-18(28)19(27,20(22,23)24)10-9-13-6-4-5-11-25-13/h4-8,11-12H,1-3H3,(H,26,28)
BPOYTEWGHYJNBJ-UHFFFAOYSA-N
COC1=CC=C2NC(=O)C(C#CC3=CC=CC=N3)(N(C2=C1Cl)[S](=O)(=O)C(C)C)C(F)(F)F
C20H17ClF3N3O4S
COC1=CC=C2NC(=O)C(C#CC3=CC=CC=N3)(N(C2=C1Cl)S(=O)(=O)C(C)C)C(F)(F)F
null
5-chloro-6-methoxy-4-(propane-2-sulfonyl)-3-[2-(pyridin-2-yl)ethynyl]-3-(trifluoromethyl)-1,2,3,4-tetrahydroquinoxalin-2-one
null
null
null
InChI=1S/C33H30N4S4/c1-38-26-15-11-24(12-16-26)30-31(25-13-17-27(39-2)18-14-25)36-32(35-30)41-21-23-8-6-7-22(19-23)20-37-29-10-5-4-9-28(29)34-33(37)40-3/h4-19H,20-21H2,1-3H3,(H,35,36)
BPPCDHAXRRBDPT-UHFFFAOYSA-N
CSC1=NC2=CC=CC=C2N1CC1=CC=CC(CSC2=NC(=C(N2)C2=CC=C(SC)C=C2)C2=CC=C(SC)C=C2)=C1
C33H30N4S4
CSC1=NC2=CC=CC=C2N1CC1=CC=CC(CSC2=NC(=C(N2)C2=CC=C(SC)C=C2)C2=CC=C(SC)C=C2)=C1
null
1-({3-[({4,5-bis[4-(methylsulfanyl)phenyl]-1H-imidazol-2-yl}sulfanyl)methyl]phenyl}methyl)-2-(methylsulfanyl)-1H-1,3-benzodiazole
null
null
null
InChI=1S/C21H27N7O3S2/c1-13-10-14(2)28(24-13)11-17(32)26-6-8-27(9-7-26)21-23-16(12-33-21)25(3)20(31)18-15(29)4-5-22-19(18)30/h10,12,29H,4-9,11H2,1-3H3,(H,22,30)
BPPINRXQMYXNIW-UHFFFAOYSA-N
CN(C(=O)C1=C(O)CCNC1=O)C1=CSC(=N1)N1CCN(CC1)C(=S)CN1N=C(C)C=C1C
C21H27N7O3S2
null
null
N-(2-{4-[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethanethioyl]piperazin-1-yl}-1,3-thiazol-4-yl)-4-hydroxy-N-methyl-2-oxo-1,2,5,6-tetrahydropyridine-3-carboxamide
null
null
null
InChI=1S/C24H25Cl3O2S/c1-7-13-8-12(2)14(16-10-18(26)19(27)11-17(16)25)9-15(13)20-21(28)23(3,4)30-24(5,6)22(20)29/h8-11,28H,7H2,1-6H3
BPPJLOUQRKJQPL-UHFFFAOYSA-N
CCC1=C(C=C(C(C)=C1)C1=C(Cl)C=C(Cl)C(Cl)=C1)C1=C(O)C(C)(C)SC(C)(C)C1=O
C24H25Cl3O2S
null
null
5-hydroxy-2,2,6,6-tetramethyl-4-{2',4',5'-trichloro-4-ethyl-6-methyl-[1,1'-biphenyl]-3-yl}-3,6-dihydro-2H-thiopyran-3-one
null
null
null
InChI=1S/C21H32O5/c1-14(20(22)26-21(3,4)5)19-18(12-17(25-19)15(2)23-6)24-13-16-10-8-7-9-11-16/h7-11,14-15,17-19H,12-13H2,1-6H3/t14-,15-,17-,18-,19+/m1/s1
BPPKPNPZAFUBFB-YRGVVPAESA-N
[H][C@@]1(C[C@@H](OCC2=CC=CC=C2)[C@@]([H])(O1)[C@@H](C)C(=O)OC(C)(C)C)[C@@H](C)OC
C21H32O5
[H]C1(CC(OCC2=CC=CC=C2)C([H])(O1)C(C)C(=O)OC(C)(C)C)C(C)OC
null
tert-butyl (2R)-2-[(2S,3R,5R)-3-(benzyloxy)-5-[(1R)-1-methoxyethyl]oxolan-2-yl]propanoate
null
null
null
InChI=1S/C18H18Cl3F3N2O4/c1-9(10(2)18(22,23)24)14-15(17(21)26-25-16(14)20)12-4-3-11(5-13(12)19)30-8-29-7-28-6-27/h3-5,9-10,27H,6-8H2,1-2H3/t9?,10-/m1/s1
BPPMMLAQZGUHPQ-QVDQXJPCSA-N
CC([C@@H](C)C(F)(F)F)C1=C(Cl)N=NC(Cl)=C1C1=C(Cl)C=C(OCOCOCO)C=C1
C18H18Cl3F3N2O4
CC(C(C)C(F)(F)F)C1=C(Cl)N=NC(Cl)=C1C1=C(Cl)C=C(OCOCOCO)C=C1
null
{[(3-chloro-4-{3,6-dichloro-5-[(3R)-4,4,4-trifluoro-3-methylbutan-2-yl]pyridazin-4-yl}phenoxy)methoxy]methoxy}methanol
null
null
null
InChI=1S/C10H13F4NO4/c1-6(2)7(16)18-4-3-15-9(17)19-5-10(13,14)8(11)12/h8H,1,3-5H2,2H3,(H,15,17)
BPPPPGUAPBYHHP-UHFFFAOYSA-N
CC(=C)C(=O)OCCNC(=O)OCC(F)(F)C(F)F
C10H13F4NO4
null
null
2-{[(2,2,3,3-tetrafluoropropoxy)carbonyl]amino}ethyl 2-methylprop-2-enoate
null
null
null
InChI=1S/C14H6BrCl3F2N2OS/c1-22-10(6-4-9(17)24-14(6)18)12(13(15)21-22)23-11-7(16)2-5(19)3-8(11)20/h2-4H,1H3
BPPQAIGGOQSUOF-UHFFFAOYSA-N
CN1N=C(Br)C(OC2=C(Cl)C=C(F)C=C2F)=C1C1=C(Cl)SC(Cl)=C1
C14H6BrCl3F2N2OS
null
null
3-bromo-4-(2-chloro-4,6-difluorophenoxy)-5-(2,5-dichlorothiophen-3-yl)-1-methyl-1H-pyrazole
null
null
null
InChI=1S/C23H18ClF5N4O3S/c1-3-12-10-19(24)36-20(12)13-7-8-17(15(9-13)23(27,28)29)35-11-14-16(33-22(34)32(2)30-31-33)5-4-6-18(14)37-21(25)26/h4-10,21H,3,11H2,1-2H3
BPPXQORZOOGKHY-UHFFFAOYSA-N
CCC1=C(OC(Cl)=C1)C1=CC(=C(OCC2=C(C=CC=C2SC(F)F)N2N=NN(C)C2=O)C=C1)C(F)(F)F
C23H18ClF5N4O3S
null
null
1-(2-{[4-(5-chloro-3-ethylfuran-2-yl)-2-(trifluoromethyl)phenoxy]methyl}-3-[(difluoromethyl)sulfanyl]phenyl)-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C32H51N6O7P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-27(32(39)41-2)45-46(40,42-22-17-21-33)43-23-26-19-20-28(44-26)38-25-37-29-30(34)35-24-36-31(29)38/h19-20,24-28H,3-18,22-23H2,1-2H3,(H2,34,35,36)/t26-,27?,28+,46?/m0/s1
BPPYSCHTFJFTKU-APDRACPUSA-N
CCCCCCCCCCCCCCCCC(O[P](=O)(OCCC#N)OC[C@H]1O[C@H](C=C1)N1C=NC2=C(N)N=CN=C12)C(=O)OC
C32H51N6O7P
null
null
methyl 2-[({[(2S,5R)-5-(6-amino-9H-purin-9-yl)-2,5-dihydrofuran-2-yl]methoxy}(2-cyanoethoxy)phosphoryl)oxy]octadecanoate
null
null
null
InChI=1S/C41H60O14/c1-20(9-12-31(44)45)24-10-11-25-32-26(17-30(41(24,25)3)55-39-36(49)34(47)28(43)19-52-39)40(2)14-13-23(53-37(50)21-7-5-4-6-8-21)15-22(40)16-29(32)54-38-35(48)33(46)27(42)18-51-38/h4-8,20,22-30,32-36,38-39,42-43,46-49H,9-19H2,1-3H3,(H,44,45)/t20-,22+,23-,24-,25+,26+,27-,28-,29-,30+,32+,33-,34-,35-,36-,...
BPPZBLLSGMJNDQ-YFSPOWNZSA-N
[H][C@@]1(CC[C@@]2([H])[C@]3([H])[C@@H](C[C@]4([H])C[C@@H](CC[C@]4(C)[C@@]3([H])C[C@H](O[C@@H]3OC[C@@H](O)[C@@H](O)[C@H]3O)[C@]12C)OC(=O)C1=CC=CC=C1)O[C@@H]1OC[C@@H](O)[C@@H](O)[C@H]1O)[C@H](C)CCC(O)=O
C41H60O14
null
null
(4R)-4-[(1R,3aS,3bR,4R,5aS,7R,9aS,9bS,11S,11aR)-7-(benzoyloxy)-9a,11a-dimethyl-4,11-bis({[(2S,3R,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxy})-hexadecahydro-1H-cyclopenta[a]phenanthren-1-yl]pentanoic acid
null
null
null
InChI=1S/C19H22N2O2S.ClH/c1-20(2)11-12-21-17-5-3-4-6-18(17)24-13-16(19(21)23)14-7-9-15(22)10-8-14;/h3-10,16,22H,11-13H2,1-2H3;1H
BPQBLMHZJYSYKU-UHFFFAOYSA-N
CN(C)CCN1C2=CC=CC=C2SCC(C1=O)C3=CC=C(C=C3)O.Cl
C19H23ClN2O2S
CN(C)CCN1C2=CC=CC=C2SCC(C1=O)C3=CC=C(C=C3)O.Cl
5-[2-(dimethylamino)ethyl]-3-(4-hydroxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-one;hydrochloride
5-[2-(dimethylamino)ethyl]-3-(4-hydroxyphenyl)-2,3,4,5-tetrahydro-1,5-benzothiazepin-4-one hydrochloride
null
null
null
InChI=1S/C24H23F3IN3O3S/c1-22(2,3)21(33)34-18-17(20(32)31(6)30-19(18)28)16-13-8-7-12(11-29)9-14(13)23(4,5)10-15(16)35-24(25,26)27/h7-9H,10H2,1-6H3
BPQBXVPHISCLMC-UHFFFAOYSA-N
CN1N=C(I)C(OC(=O)C(C)(C)C)=C(C1=O)C1=C(CC(C)(C)C2=CC(=CC=C12)C#N)SC(F)(F)F
C24H23F3IN3O3S
null
null
5-{6-cyano-4,4-dimethyl-2-[(trifluoromethyl)sulfanyl]-3,4-dihydronaphthalen-1-yl}-3-iodo-1-methyl-6-oxo-1,6-dihydropyridazin-4-yl 2,2-dimethylpropanoate
null
null
null
InChI=1S/C10H16F5NO3/c1-5(16-7(18)19-8(2,3)4)6(17)9(11,12)10(13,14)15/h5-6,17H,1-4H3,(H,16,18)/t5-,6?/m0/s1
BPQDRKWVGAHGKE-ZBHICJROSA-N
C[C@@H](C(C(C(F)(F)F)(F)F)O)NC(=O)OC(C)(C)C
C10H16F5NO3
CC(C(C(C(F)(F)F)(F)F)O)NC(=O)OC(C)(C)C
tert-butyl N-[(2S)-4,4,5,5,5-pentafluoro-3-hydroxypentan-2-yl]carbamate
tert-butyl N-[(2S)-4,4,5,5,5-pentafluoro-3-hydroxypentan-2-yl]carbamate
{"intermediateNodes":["CHEMONTID:0000347","CHEMONTID:0000318"],"alternativeParents":["CHEMONTID:0001661","CHEMONTID:0002609","CHEMONTID:0000278","CHEMONTID:0001517","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0001831","CHEMONTID:0001027"],"substituents":["Carbamic acid ester","Fluorohydrin","Halohydrin","Seconda...
null
null
InChI=1S/C51H30N4OS/c1-2-14-31(15-3-1)49-52-50(54-51(53-49)41-23-13-22-40-37-19-7-11-27-46(37)57-48(40)41)32-28-29-35(38-20-12-21-39-36-18-6-10-26-45(36)56-47(38)39)44(30-32)55-42-24-8-4-16-33(42)34-17-5-9-25-43(34)55/h1-30H/i6D,12D,18D,20D,21D,26D
BPQDSSYAAXDWNS-DJOCPJRHSA-N
[2H]C1=CC(=C2C(=C1[2H])C3=C(O2)C(=C(C(=C3[2H])[2H])[2H])C4=C(C=C(C=C4)C5=NC(=NC(=N5)C6=CC=CC=C6)C7=CC=CC8=C7SC9=CC=CC=C89)N1C2=CC=CC=C2C2=CC=CC=C21)[2H]
C51H30N4OS
C1=CC=C(C=C1)C2=NC(=NC(=N2)C3=CC=CC4=C3SC5=CC=CC=C45)C6=CC(=C(C=C6)C7=CC=CC8=C7OC9=CC=CC=C89)N1C2=CC=CC=C2C2=CC=CC=C21
9-[5-(4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazin-2-yl)-2-(1,2,3,6,8,9-hexadeuteriodibenzofuran-4-yl)phenyl]carbazole
9-{2-[(3,4,5,10,12,13-²H₆)-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaen-6-yl]-5-(4-phenyl-6-{8-thiatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaen-6-yl}-1,3,5-triazin-2-yl)phenyl}-9H-carbazole
null
null
null
InChI=1S/C31H27Cl2N5O3/c1-3-22-11-8-14-28(38-31(39)37(2)35-36-38)26(22)20-40-29-16-15-24(18-27(29)33)30(23-12-7-13-25(32)17-23)34-41-19-21-9-5-4-6-10-21/h4-18H,3,19-20H2,1-2H3
BPQGCZGSJPQSMB-UHFFFAOYSA-N
CCC1=CC=CC(N2N=NN(C)C2=O)=C1COC1=C(Cl)C=C(C=C1)C(=NOCC1=CC=CC=C1)C1=CC(Cl)=CC=C1
C31H27Cl2N5O3
null
null
1-{2-[(4-{[(benzyloxy)imino](3-chlorophenyl)methyl}-2-chlorophenoxy)methyl]-3-ethylphenyl}-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C21H46N2/c1-5-7-9-11-13-15-17-23(19-21(22)20(3)4)18-16-14-12-10-8-6-2/h20-21H,5-19,22H2,1-4H3/t21-/m1/s1
BPQGPJOGKOEMSJ-OAQYLSRUSA-N
CCCCCCCCN(CCCCCCCC)C[C@H](C(C)C)N
C21H46N2
CCCCCCCCN(CCCCCCCC)CC(C(C)C)N
(2S)-3-methyl-1-N,1-N-dioctylbutane-1,2-diamine
[(2S)-2-amino-3-methylbutyl]dioctylamine
{"alternativeParents":["CHEMONTID:0000469","CHEMONTID:0004150"],"directParent":"CHEMONTID:0002239","intermediateNodes":["CHEMONTID:0002452"],"kingdom":"CHEMONTID:0000000","molecularFramework":"Aliphatic acyclic compounds","subclass":"CHEMONTID:0002449","substituents":["Tertiary aliphatic amine","Hydrocarbon derivative"...
null
null
InChI=1S/C16H23FN6O2/c1-10(9-12-5-7-13(17)8-6-12)11(2)20-15(24)23-16(25)22(19-4)14(18-3)21-23/h5-8,10-11,19H,9H2,1-4H3,(H,18,21)(H,20,24)
BPQHSCZDQYNDFC-UHFFFAOYSA-N
CNN1C(=O)N(N=C1NC)C(=O)NC(C)C(C)CC1=CC=C(F)C=C1
C16H23FN6O2
null
null
N-{3-[(4-fluorophenyl)methyl]butan-2-yl}-3,4-bis(methylamino)-5-oxo-4,5-dihydro-1H-1,2,4-triazole-1-carboxamide
null
null
null
InChI=1S/C22H24O/c1-17-10-13-19(14-11-17)22(20-8-5-9-21(23)16-20)15-12-18-6-3-2-4-7-18/h2-4,6-7,10-11,13-15,20H,5,8-9,12,16H2,1H3/b22-15-
BPQHTDMIUWIREC-JCMHNJIXSA-N
CC1=CC=C(C=C1)C(=C\CC1=CC=CC=C1)\C1CCCC(=O)C1
C22H24O
null
null
3-[(1E)-1-(4-methylphenyl)-3-phenylprop-1-en-1-yl]cyclohexan-1-one
null
null
null
InChI=1S/C19H20F3NO2S/c1-14-2-8-18(9-3-14)26(24,25)23-12-10-16(11-13-23)15-4-6-17(7-5-15)19(20,21)22/h2-9,16H,10-13H2,1H3
BPQKFLKDUUTLAV-UHFFFAOYSA-N
CC1=CC=C(C=C1)[S](=O)(=O)N1CCC(CC1)C1=CC=C(C=C1)C(F)(F)F
C19H20F3NO2S
null
null
1-(4-methylbenzenesulfonyl)-4-[4-(trifluoromethyl)phenyl]piperidine
null
null
null
InChI=1S/C14H19ClFNO.C2HF3O2/c1-2-3-14(10-6-7-17-9-10)18-11-4-5-12(15)13(16)8-11;3-2(4,5)1(6)7/h4-5,8,10,14,17H,2-3,6-7,9H2,1H3;(H,6,7)/t10-,14-;/m0./s1
BPQNYFXMJQAFDP-LPJGFKLNSA-N
OC(=O)C(F)(F)F.[H][C@@]1(CCNC1)[C@H](CCC)OC1=CC(F)=C(Cl)C=C1
C16H20ClF4NO3
null
null
(3S)-3-[(1S)-1-(4-chloro-3-fluorophenoxy)butyl]pyrrolidine; trifluoroacetic acid
null
null
null
InChI=1S/C18H23N3O6/c1-12-4-5-15(27-17(23)6-7-19-13(2)22)10-14(12)11-16(20-24-3)18-21-26-9-8-25-18/h4-5,10H,6-9,11H2,1-3H3,(H,19,22)/b20-16+
BPQOKLQZVIMDNV-CAPFRKAQSA-N
CO\N=C(/CC1=CC(OC(=O)CCNC(C)=O)=CC=C1C)C1=NOCCO1
C18H23N3O6
null
null
3-[(2E)-2-(5,6-dihydro-1,4,2-dioxazin-3-yl)-2-(methoxyimino)ethyl]-4-methylphenyl 3-acetamidopropanoate
null
null
null
InChI=1S/C22H28Br2O3/c1-11-9-17(25-7)21(23)13(3)19(11)15(5)27-16(6)20-12(2)10-18(26-8)22(24)14(20)4/h9-10,15-16H,1-8H3
BPQPPHTXFVJEDD-UHFFFAOYSA-N
COC1=C(Br)C(C)=C(C(C)OC(C)C2=C(C)C(Br)=C(OC)C=C2C)C(C)=C1
C22H28Br2O3
null
null
2-bromo-4-{1-[1-(3-bromo-4-methoxy-2,6-dimethylphenyl)ethoxy]ethyl}-1-methoxy-3,5-dimethylbenzene
null
null
null
InChI=1S/C19H19N3O3/c1-13(23)20-15-9-10-17-16(12-15)18(24)22(19(25)21-17)11-5-8-14-6-3-2-4-7-14/h2-4,6-7,9-10,12H,5,8,11H2,1H3,(H,20,23)(H,21,25)
BPQVFPHMMJLHOC-UHFFFAOYSA-N
CC(=O)NC1=CC=C2NC(=O)N(CCCC3=CC=CC=C3)C(=O)C2=C1
C19H19N3O3
CC(=O)Nc1ccc2[nH]c(=O)n(CCCc3ccccc3)c(=O)c2c1
N-[2,4-dioxo-3-(3-phenylpropyl)-1H-quinazolin-6-yl]acetamide
N-[2,4-dioxo-3-(3-phenylpropyl)-1,2,3,4-tetrahydroquinazolin-6-yl]acetamide
null
null
null
InChI=1S/C25H22ClF2NO3/c1-12-7-15(14-5-6-17(26)18(27)9-14)8-13(2)21(12)22-19(30)10-16(23(22)31)25(3,4)20-11-32-24(28)29-20/h5-9,11,16,22H,10H2,1-4H3
BPQVYFMBIRMRCV-UHFFFAOYSA-N
CC1=CC(=CC(C)=C1C1C(=O)CC(C1=O)C(C)(C)C1=COC(F)=N1)C1=CC(F)=C(Cl)C=C1
C25H22ClF2NO3
null
null
2-{4'-chloro-3'-fluoro-3,5-dimethyl-[1,1'-biphenyl]-4-yl}-4-[2-(2-fluoro-1,3-oxazol-4-yl)propan-2-yl]cyclopentane-1,3-dione
null
null
null
InChI=1S/C22H17F2NO2/c23-18-10-6-16(7-11-18)22(26,17-8-12-19(24)13-9-17)21-14-20(25-27-21)15-4-2-1-3-5-15/h1-13,21,26H,14H2
BPQWSYGAVDAOPY-UHFFFAOYSA-N
OC(C1CC(=NO1)C1=CC=CC=C1)(C1=CC=C(F)C=C1)C1=CC=C(F)C=C1
C22H17F2NO2
null
null
bis(4-fluorophenyl)(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)methanol
null
null
null
InChI=1S/C19H18O2S2/c20-18(12-7-15-5-2-1-3-6-15)21-17-10-8-16(9-11-17)19-22-13-4-14-23-19/h1-3,5-12,19H,4,13-14H2/b12-7+
BPQZKTBVZXHTRU-KPKJPENVSA-N
C1CSC(SC1)C2=CC=C(C=C2)OC(=O)/C=C/C3=CC=CC=C3
C19H18O2S2
C1CSC(SC1)C2=CC=C(C=C2)OC(=O)C=CC3=CC=CC=C3
[4-(1,3-dithian-2-yl)phenyl] (E)-3-phenylprop-2-enoate
4-(1,3-dithian-2-yl)phenyl (2E)-3-phenylprop-2-enoate
null
null
null
InChI=1S/C116H174N30O30S/c1-9-62(4)93(142-100(160)76(42-43-89(120)151)131-101(161)78(53-66-24-12-10-13-25-66)134-99(159)75(30-20-47-126-116(124)125)130-97(157)74(29-17-19-46-118)132-107(167)87-32-22-50-146(87)114(174)83(58-91(122)153)138-106(166)85(60-147)141-109(169)86-31-21-48-144(86)112(172)72(119)44-51-177-8)110(17...
BPRGDPPPYTXLAR-DLLIFKITSA-N
CC[C@H](C)[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CCSC)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)N[C@@H](CC1=CC=CC=C1)C(=...
C116H174N30O30S
null
null
(2S)-2-{[(2S)-1-[(2S)-2-[(2S,3R)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-6-amino-2-[(2S)-2-[(2S)-2-[(2S,3S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-6-amino-2-{[(2S)-1-[(2S)-2-[(2S)-2-{[(2S)-1-[(2S)-2-amino-4-(methylsulfanyl)butanoyl]pyrrolidin-2-yl]formamido}-3-hydroxypropanamido]-3-carbamoylpropanoyl]pyrrolidin-2-yl]formamido...
null
null
null
InChI=1S/C19H12Br2F2N2O2/c1-2-5-27-18(26)8-14(13-4-3-12(22)7-17(13)23)15(9-24)11-6-16(20)19(21)25-10-11/h3-4,6-7,10,14-15H,8H2,1H3/t14-,15-/m0/s1
BPRJHAZGIRYYNW-GJZGRUSLSA-N
CC#COC(=O)C[C@H]([C@@H](C#N)C1=CN=C(Br)C(Br)=C1)C1=C(F)C=C(F)C=C1
C19H12Br2F2N2O2
CC#COC(=O)CC(C(C#N)C1=CN=C(Br)C(Br)=C1)C1=C(F)C=C(F)C=C1
null
prop-1-yn-1-yl (3R,4R)-4-cyano-4-(5,6-dibromopyridin-3-yl)-3-(2,4-difluorophenyl)butanoate
null
null
null
InChI=1S/C23H46O6/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-28-22-20(26)21(19(25)18-24)29-23(22)27-2/h19-26H,3-18H2,1-2H3/t19-,20+,21-,22-,23-/m1/s1
BPRLGZAEIHSNCZ-PFDCGNQRSA-N
[H][C@@]1(O[C@@H](OC)[C@H](OCCCCCCCCCCCCCCCC)[C@H]1O)[C@H](O)CO
C23H46O6
null
null
(1R)-1-[(2R,3S,4R,5R)-4-(hexadecyloxy)-3-hydroxy-5-methoxyoxolan-2-yl]ethane-1,2-diol
null
null
null
InChI=1S/C18H18N2S2.2CH4O4S/c1-19-13-7-3-5-9-15(13)21-17(19)11-12-18-20(2)14-8-4-6-10-16(14)22-18;2*1-5-6(2,3)4/h3-10H,11-12H2,1-2H3;2*1H3,(H,2,3,4)/q+2;;/p-2
BPRMHACNHZGDNQ-UHFFFAOYSA-L
C[N+]1=C(SC2=CC=CC=C21)CCC3=[N+](C4=CC=CC=C4S3)C.COS(=O)(=O)[O-].COS(=O)(=O)[O-]
C20H24N2O8S4
C[N+]1=C(SC2=CC=CC=C21)CCC3=[N+](C4=CC=CC=C4S3)C.COS(=O)(=O)[O-].COS(=O)(=O)[O-]
3-methyl-2-[2-(3-methyl-1,3-benzothiazol-3-ium-2-yl)ethyl]-1,3-benzothiazol-3-ium;methyl sulfate
3-methyl-2-[2-(3-methyl-1,3-benzothiazol-3-ium-2-yl)ethyl]-1,3-benzothiazol-3-ium dimethyl sulfate
null
null
null
InChI=1S/C19H13BrF3IN4O3/c1-30-18(29)28-27-16(10-5-3-2-4-6-10)12-9-25-26-17(12)11-7-13(24)15(20)14(8-11)31-19(21,22)23/h2-9H,1H3,(H,25,26)(H,28,29)
BPRNJCIRVUTIBU-UHFFFAOYSA-N
COC(=O)NN=C(C1=CNN=C1C1=CC(OC(F)(F)F)=C(Br)C(I)=C1)C1=CC=CC=C1
C19H13BrF3IN4O3
null
null
N'-({3-[4-bromo-3-iodo-5-(trifluoromethoxy)phenyl]-1H-pyrazol-4-yl}(phenyl)methylidene)methoxycarbohydrazide
null
null
null
InChI=1S/C20H26FNO3/c1-23-18-7-8-20(24-2)17(14-18)9-11-22-15-16-5-3-6-19(13-16)25-12-4-10-21/h3,5-8,13-14,22H,4,9-12,15H2,1-2H3
BPRNVPAUQOMHEI-UHFFFAOYSA-N
COC1=CC(CCNCC2=CC(OCCCF)=CC=C2)=C(OC)C=C1
C20H26FNO3
null
null
[2-(2,5-dimethoxyphenyl)ethyl]({[3-(3-fluoropropoxy)phenyl]methyl})amine
null
null
null
InChI=1S/C30H50Cl2/c1-19(2)29(21(4)30(29,31)32)18-14-20(3)24-12-13-25-23-11-10-22-9-7-8-16-27(22,5)26(23)15-17-28(24,25)6/h19-26H,7-18H2,1-6H3
BPROSWDKFRZBQH-UHFFFAOYSA-N
CC(CCC1(C(C)C)C(C)C1(Cl)Cl)C1CCC2C3CCC4CCCCC4(C)C3CCC12C
C30H50Cl2
null
null
1-(3-{9a,11a-dimethyl-hexadecahydro-1H-cyclopenta[a]phenanthren-1-yl}butyl)-2,2-dichloro-3-methyl-1-(propan-2-yl)cyclopropane
null
null
null
InChI=1S/C20H20FNO4S/c21-11-3-1-2-4-12-25-15-7-5-14(6-8-15)17-10-9-16(26-17)13-18-19(23)22-20(24)27-18/h5-10,13H,1-4,11-12H2,(H,22,23,24)
BPRQJBJAXKDZHS-UHFFFAOYSA-N
FCCCCCCOC1=CC=C(C=C1)C1=CC=C(O1)C=C1SC(=O)NC1=O
C20H20FNO4S
null
null
5-[(5-{4-[(6-fluorohexyl)oxy]phenyl}furan-2-yl)methylidene]-1,3-thiazolidine-2,4-dione
null
null
null
InChI=1S/C26H29N3O4/c30-22-15-29(12-10-21(22)28-11-9-16-3-1-2-4-19(16)14-28)26(32)18-7-8-23-20(13-18)27-25(31)24(33-23)17-5-6-17/h1-4,7-8,13,17,21-22,24,30H,5-6,9-12,14-15H2,(H,27,31)/t21-,22-,24+/m0/s1
BPRQSDJTZJZDIZ-WPFOTENUSA-N
O[C@H]1CN(CC[C@@H]1N1CCC2=CC=CC=C2C1)C(=O)C1=CC=C2O[C@H](C3CC3)C(=O)NC2=C1
C26H29N3O4
OC1CN(CCC1N1CCC2=CC=CC=C2C1)C(=O)C1=CC=C2OC(C3CC3)C(=O)NC2=C1
null
(2R)-2-cyclopropyl-6-[(3S,4S)-3-hydroxy-4-(1,2,3,4-tetrahydroisoquinolin-2-yl)piperidine-1-carbonyl]-3,4-dihydro-2H-1,4-benzoxazin-3-one
null
null
null
InChI=1S/C52H97N5O3/c1-4-7-10-13-16-17-18-19-20-21-22-23-24-25-30-35-44-56(48-43-55-52(59)54-41-37-46-57-47-42-53-49-57)45-36-31-26-29-34-40-51(58)60-50(38-32-27-14-11-8-5-2)39-33-28-15-12-9-6-3/h16-17,19-20,42,47,49-50H,4-15,18,21-41,43-46,48H2,1-3H3,(H2,54,55,59)/b17-16-,20-19-
BPRSTYKBYMRBMC-LTXDKZCQSA-N
CCCCCCCCC(CCCCCCCC)OC(=O)CCCCCCCN(CCCCCCCC\C=C/C\C=C/CCCCC)CCNC(=O)NCCCN1C=CN=C1
C52H97N5O3
CCCCCCCCC(CCCCCCCC)OC(=O)CCCCCCCN(CCCCCCCCC=CCC=CCCCCC)CCNC(=O)NCCCN1C=CN=C1
null
heptadecan-9-yl 8-{[2-({[3-(1H-imidazol-1-yl)propyl]carbamoyl}amino)ethyl][(9Z,12Z)-octadeca-9,12-dien-1-yl]amino}octanoate
null
null
null
InChI=1S/C21H19BrClFN2O2/c1-21(6-7-21)12-28-20(27)9-15(14-3-5-19(23)26-11-14)16(10-25)13-2-4-18(24)17(22)8-13/h2-5,8,11,15-16H,6-7,9,12H2,1H3/t15-,16+/m1/s1
BPRWBDJHTFUULK-CVEARBPZSA-N
CC1(COC(=O)C[C@@H]([C@@H](C#N)C2=CC(Br)=C(F)C=C2)C2=CN=C(Cl)C=C2)CC1
C21H19BrClFN2O2
null
null
(1-methylcyclopropyl)methyl (3S,4R)-4-(3-bromo-4-fluorophenyl)-3-(6-chloropyridin-3-yl)-4-cyanobutanoate
null
null
null
InChI=1S/C9H13N3O2.ClH/c1-14-9(13)8-5-7(6-10-8)12-4-2-3-11-12;/h2-4,7-8,10H,5-6H2,1H3;1H/t7?,8-;/m0./s1
BPRXLVTYAWZSJH-MTICXXPYSA-N
COC(=O)[C@@H]1CC(CN1)N2C=CC=N2.Cl
C9H14ClN3O2
COC(=O)C1CC(CN1)N2C=CC=N2.Cl
methyl (2S)-4-pyrazol-1-ylpyrrolidine-2-carboxylate;hydrochloride
methyl (2S)-4-(1H-pyrazol-1-yl)pyrrolidine-2-carboxylate hydrochloride
null
null
null
InChI=1S/C23H21F3N4O3S/c1-4-14-5-6-17(13(2)7-14)21-10-16(12-34-21)32-11-18-19(30-23(31)29(3)27-28-30)8-15(24)9-20(18)33-22(25)26/h5-10,12,22H,4,11H2,1-3H3
BPRZAVQZDHKKNV-UHFFFAOYSA-N
CCC1=CC(C)=C(C=C1)C1=CC(OCC2=C(C=C(F)C=C2OC(F)F)N2N=NN(C)C2=O)=CS1
C23H21F3N4O3S
null
null
1-[3-(difluoromethoxy)-2-({[5-(4-ethyl-2-methylphenyl)thiophen-3-yl]oxy}methyl)-5-fluorophenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C32H22O2SeSi/c1-3-11-26(12-4-1)36(27-13-5-2-6-14-27)28-15-7-9-23(19-28)33-25-21-31(30-17-18-35-32(30)22-25)34-24-10-8-16-29(36)20-24/h1-22H
BPRZWYJOSKLQAF-UHFFFAOYSA-N
O1C2=CC=CC(=C2)[Si](C2=CC=CC=C2)(C2=CC=CC=C2)C2=CC(OC3=CC1=CC1=C3C=C[Se]1)=CC=C2
C32H22O2SeSi
O1C2=CC=CC(=C2)[Si](C2=CC=CC=C2)(C2=CC=CC=C2)C2=CC(OC3=CC1=CC1=C3C=C[Se]1)=CC=C2
null
8,8-diphenyl-2,14-dioxa-19-selena-8-silapentacyclo[13.6.1.1³,⁷.1⁹,¹³.0¹⁶,²⁰]tetracosa-1(21),3,5,7(24),9(23),10,12,15(22),16(20),17-decaene
null
null
null
InChI=1S/C22H19ClF4N2O/c1-3-20(28-19(30)17-10-29(2)11-18(17)22(25,26)27)12-21(20,24)15-6-4-14-9-16(23)7-5-13(14)8-15/h4-11H,3,12H2,1-2H3,(H,28,30)
BPSDKJJZLQXQSO-UHFFFAOYSA-N
CCC1(CC1(F)C1=CC2=C(C=C1)C=C(Cl)C=C2)NC(=O)C1=CN(C)C=C1C(F)(F)F
C22H19ClF4N2O
null
null
N-[2-(6-chloronaphthalen-2-yl)-1-ethyl-2-fluorocyclopropyl]-1-methyl-4-(trifluoromethyl)-1H-pyrrole-3-carboxamide
null
null
null
InChI=1S/C21H21F2N3O3/c1-3-5-12-6-8-14-13(10-12)7-9-16(29-21(22)23)17(14)18-19(27)15(11-24)25-26(4-2)20(18)28/h6,8,10,21,27H,3-5,7,9H2,1-2H3
BPSDXASOLHKLJJ-UHFFFAOYSA-N
CCCC1=CC=C2C(CCC(OC(F)F)=C2C2=C(O)C(=NN(CC)C2=O)C#N)=C1
C21H21F2N3O3
null
null
5-[2-(difluoromethoxy)-6-propyl-3,4-dihydronaphthalen-1-yl]-1-ethyl-4-hydroxy-6-oxo-1,6-dihydropyridazine-3-carbonitrile
null
null
null
InChI=1S/C28H19Cl3F2N4/c1-37(18-23-24(30)14-22(29)15-25(23)31)36-27(28(32,33)21-8-5-13-34-17-21)26-12-11-20(16-35-26)10-9-19-6-3-2-4-7-19/h2-8,11-17H,18H2,1H3
BPSNFCQKNNLJRX-UHFFFAOYSA-N
CN(CC1=C(Cl)C=C(Cl)C=C1Cl)N=C(C1=CC=C(C=N1)C#CC1=CC=CC=C1)C(F)(F)C1=CN=CC=C1
C28H19Cl3F2N4
null
null
2-(2,2-difluoro-1-{2-methyl-2-[(2,4,6-trichlorophenyl)methyl]hydrazin-1-ylidene}-2-(pyridin-3-yl)ethyl)-5-(2-phenylethynyl)pyridine
null
null
null
InChI=1S/C23H14F6N4O4/c1-12-3-2-4-13(5-12)20(34)36-11-33-19(32-37-21(33)35)18-9-17(30-10-31-18)14-6-15(22(24,25)26)8-16(7-14)23(27,28)29/h2-10H,11H2,1H3
BPSNKOGUPBKIMD-UHFFFAOYSA-N
CC1=CC=CC(=C1)C(=O)OCN1C(=O)ON=C1C1=NC=NC(=C1)C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F
C23H14F6N4O4
null
null
(3-{6-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl}-5-oxo-4,5-dihydro-1,2,4-oxadiazol-4-yl)methyl 3-methylbenzoate
null
null
null
InChI=1S/C7H12N2O2.ClH/c1-8-2-3-9(4-5-10)6-7(8)11;/h5H,2-4,6H2,1H3;1H
BPSPEMGHOQWPTA-UHFFFAOYSA-N
Cl.CN1CCN(CC=O)CC1=O
C7H13ClN2O2
Cl.CN1CCN(CC=O)CC1=O
null
2-(4-methyl-3-oxopiperazin-1-yl)acetaldehyde hydrochloride
null
null
null
InChI=1S/C23H25N7O3S/c1-28(2)23-12-20(30(27-23)17-5-6-19-16(11-17)7-8-24-19)21(31)13-22-25-14-18(15-26-22)29-9-3-4-10-34(29,32)33/h5-8,11-12,14-15,24H,3-4,9-10,13H2,1-2H3
BPSXSYDNLNLIAP-UHFFFAOYSA-N
CN(C)C1=NN(C(=C1)C(=O)CC1=NC=C(C=N1)N1CCCC[S]1(=O)=O)C1=CC=C2NC=CC2=C1
C23H25N7O3S
null
null
2-(2-{2-[3-(dimethylamino)-1-(1H-indol-5-yl)-1H-pyrazol-5-yl]-2-oxoethyl}pyrimidin-5-yl)-1λ⁶,2-thiazinane-1,1-dione
null
null
null
InChI=1S/C20H24N2O4.BrH/c1-21-18(20(24)22-13-19(23)25-2)12-15-8-10-17(11-9-15)26-14-16-6-4-3-5-7-16;/h3-11,18,21H,12-14H2,1-2H3,(H,22,24);1H/t18-;/m0./s1
BPSYBUOQWDGZNU-FERBBOLQSA-N
Br.CN[C@@H](CC1=CC=C(OCC2=CC=CC=C2)C=C1)C(=O)NCC(=O)OC
C20H25BrN2O4
null
null
methyl 2-[(2S)-3-[4-(benzyloxy)phenyl]-2-(methylamino)propanamido]acetate hydrobromide
null
null
null
InChI=1S/C16H27Br/c1-13-7-14(2)9-15(3,8-13)12-16(10-13,11-14)5-4-6-17/h4-12H2,1-3H3
BPSYEQRZBXPDIH-UHFFFAOYSA-N
CC12CC3(CC(C1)(CC(C2)(C3)CCCBr)C)C
C16H27Br
CC12CC3(CC(C1)(CC(C2)(C3)CCCBr)C)C
1-(3-bromopropyl)-3,5,7-trimethyladamantane
1-(3-bromopropyl)-3,5,7-trimethyladamantane
null
null
null
InChI=1S/C22H15ClF3N7O2/c1-3-13-5-4-6-18(33-21(34)31(2)29-30-33)16(13)12-35-19-8-7-14(9-17(19)22(24,25)26)32-15(10-27)11-28-20(32)23/h3-9,11H,1,12H2,2H3
BPTAEQVWTSGGOC-UHFFFAOYSA-N
CN1N=NN(C1=O)C1=C(COC2=C(C=C(C=C2)N2C(Cl)=NC=C2C#N)C(F)(F)F)C(C=C)=CC=C1
C22H15ClF3N7O2
null
null
2-chloro-1-(4-{[2-ethenyl-6-(4-methyl-5-oxo-4,5-dihydro-1H-1,2,3,4-tetrazol-1-yl)phenyl]methoxy}-3-(trifluoromethyl)phenyl)-1H-imidazole-5-carbonitrile
null
null
null
InChI=1S/C39H24N4/c1-2-11-25(12-3-1)37-39-38(42-34-18-8-9-22-43(34)39)32-23-26(19-20-33(32)41-37)35-28-14-4-6-16-30(28)36(27-13-10-21-40-24-27)31-17-7-5-15-29(31)35/h1-24H
BPTBBYDSPNIKIC-UHFFFAOYSA-N
C1=CC=C(C=C1)C2=NC3=C(C=C(C=C3)C4=C5C=CC=CC5=C(C6=CC=CC=C64)C7=CN=CC=C7)C8=C2N9C=CC=CC9=N8
C39H24N4
C1=CC=C(C=C1)C2=NC3=C(C=C(C=C3)C4=C5C=CC=CC5=C(C6=CC=CC=C64)C7=CN=CC=C7)C8=C2N9C=CC=CC9=N8
9-phenyl-4-(10-pyridin-3-ylanthracen-9-yl)-8,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,12,14,16-octaene
9-phenyl-4-[10-(pyridin-3-yl)anthracen-9-yl]-8,11,17-triazatetracyclo[8.7.0.0²,⁷.0¹¹,¹⁶]heptadeca-1,3,5,7,9,12,14,16-octaene
null
null
null
InChI=1S/C14H12BrIN8/c1-14(2,13-19-21-22-23(13)7-5-17)24-8-10(16)12(20-24)11-9(15)4-3-6-18-11/h3-4,6,8H,7H2,1-2H3
BPTBSJAPHYJXTP-UHFFFAOYSA-N
CC(C)(N1C=C(I)C(=N1)C1=C(Br)C=CC=N1)C1=NN=NN1CC#N
C14H12BrIN8
null
null
2-(5-{2-[3-(3-bromopyridin-2-yl)-4-iodo-1H-pyrazol-1-yl]propan-2-yl}-1H-1,2,3,4-tetrazol-1-yl)acetonitrile
null
null
null
InChI=1S/C21H20ClN3O4/c1-5-25-20(26)18(19(12(3)24-25)29-21(27)28-4)17-13(10-23)8-11(2)15-7-6-14(22)9-16(15)17/h6-7,9,11H,5,8H2,1-4H3
BPTCXPURZYZEQF-UHFFFAOYSA-N
CCN1N=C(C)C(OC(=O)OC)=C(C1=O)C1=C(CC(C)C2=CC=C(Cl)C=C12)C#N
C21H20ClN3O4
null
null
5-(7-chloro-2-cyano-4-methyl-3,4-dihydronaphthalen-1-yl)-1-ethyl-3-methyl-6-oxo-1,6-dihydropyridazin-4-yl methyl carbonate
null
null
null
InChI=1S/C18H20F5N7O5/c1-5-33-14(26-35-16(19)20)13(32-4)24-25-15(18(21,22)23)34-9-11-10(2)7-6-8-12(11)30-17(31)29(3)27-28-30/h6-8,16H,5,9H2,1-4H3
BPTHVSKZIZVSKH-UHFFFAOYSA-N
CCOC(=NOC(F)F)C(OC)=NN=C(OCC1=C(C=CC=C1C)N1N=NN(C)C1=O)C(F)(F)F
C18H20F5N7O5
null
null
ethyl N-(difluoromethoxy)-2-methoxy-2-{[(2,2,2-trifluoro-1-{[2-methyl-6-(4-methyl-5-oxo-4,5-dihydro-1H-1,2,3,4-tetrazol-1-yl)phenyl]methoxy}ethylidene)amino]imino}ethanimidate
null
null
null
InChI=1S/C25H33Cl2N3O4/c26-21-6-5-18(13-22(21)27)17-7-10-29(11-8-17)25(33)19-9-12-30(15-16-3-1-2-4-16)23(31)14-20(19)24(32)28-34/h5-6,13,16-17,19-20,34H,1-4,7-12,14-15H2,(H,28,32)/t19-,20-/m0/s1
BPTLPLHTMRWQDW-PMACEKPBSA-N
ONC(=O)[C@H]1CC(=O)N(CC2CCCC2)CC[C@@H]1C(=O)N1CCC(CC1)C1=CC(Cl)=C(Cl)C=C1
C25H33Cl2N3O4
null
null
(4S,5S)-1-(cyclopentylmethyl)-5-[4-(3,4-dichlorophenyl)piperidine-1-carbonyl]-N-hydroxy-2-oxoazepane-4-carboxamide
null
null
null
InChI=1S/C25H41NO2/c1-6-8-9-10-11-12-13-14-15-16-17-18-19-24-23(7-2)25(28-22(5)27)20(3)21(4)26-24/h14-15H,6-13,16-19H2,1-5H3
BPTNWFPVATWVEP-UHFFFAOYSA-N
CCCCCCCCC=CCCCCC1=C(CC)C(OC(C)=O)=C(C)C(C)=N1
C25H41NO2
null
null
3-ethyl-5,6-dimethyl-2-(tetradec-5-en-1-yl)pyridin-4-yl acetate
null
null
null
InChI=1S/C26H22F5N3O10S/c1-32-22(26(29,30)31)11-23(35)33(25(32)37)17-10-20(18(34(38)39)9-16(17)28)44-21-8-14(27)5-6-19(21)42-13-24(36)43-12-15-4-2-3-7-45(15,40)41/h5-6,8-11,15H,2-4,7,12-13H2,1H3
BPTRRTUUIMQVMB-UHFFFAOYSA-N
CN1C(=O)N(C(=O)C=C1C(F)(F)F)C1=CC(OC2=C(OCC(=O)OCC3CCCC[S]3(=O)=O)C=CC(F)=C2)=C(C=C1F)[N](=O)=O
C26H22F5N3O10S
null
null
(1,1-dioxo-1λ⁶-thian-2-yl)methyl 2-(4-fluoro-2-{4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)-1,2,3,6-tetrahydropyrimidin-1-yl]-2-nitrophenoxy}phenoxy)acetate
null
null
null
InChI=1S/C52H80N6O15/c1-12-29(6)41(57(9)49(65)40(28(4)5)56-48(64)39(54-8)27(2)3)37(69-10)25-38(59)58-22-16-19-35(58)45(70-11)30(7)47(63)55-34(24-31-17-14-13-15-18-31)51(68)71-26-32-20-21-36(33(53)23-32)72-52-44(62)42(60)43(61)46(73-52)50(66)67/h13-15,17-18,20-21,23,27-30,34-35,37,39-46,52,54,60-62H,12,16,19,22,24-26,53...
BPTSCONQFBBOIZ-CTFLTLLUSA-N
[H][C@]1(CCCN1C(=O)C[C@@H](OC)[C@H]([C@@H](C)CC)N(C)C(=O)[C@@H](NC(=O)[C@@H](NC)C(C)C)C(C)C)[C@H](OC)[C@@H](C)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)OCC1=CC(N)=C(O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C(O)=O)C=C1
C52H80N6O15
null
null
(2S,3S,4S,5R,6S)-6-[2-amino-4-({[(2S)-2-[(2R)-2-[(R)-[(2S)-1-[(3R,4S,5S)-4-[(2S)-N,3-dimethyl-2-[(2S)-3-methyl-2-(methylamino)butanamido]butanamido]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl](methoxy)methyl]propanamido]-3-phenylpropanoyl]oxy}methyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
null
null
null
InChI=1S/C16H17F3N2O3S2/c1-21(2)10-11-9-14(26(20,23)24)7-8-15(11)25(22)13-5-3-12(4-6-13)16(17,18)19/h3-9H,10H2,1-2H3,(H2,20,23,24)
BPTUECTWLFZRON-UHFFFAOYSA-N
CN(C)CC1=C(C=CC(=C1)S(=O)(=O)N)S(=O)C2=CC=C(C=C2)C(F)(F)F
C16H17F3N2O3S2
CN(C)Cc1cc(S(N)(=O)=O)ccc1[S+]([O-])c1ccc(C(F)(F)F)cc1
3-[(dimethylamino)methyl]-4-[4-(trifluoromethyl)phenyl]sulfinylbenzenesulfonamide
3-[(dimethylamino)methyl]-4-[4-(trifluoromethyl)benzenesulfinyl]benzene-1-sulfonamide
{"alternativeParents":["CHEMONTID:0004551","CHEMONTID:0004632","CHEMONTID:0004233","CHEMONTID:0000185","CHEMONTID:0002673","CHEMONTID:0003899","CHEMONTID:0001585","CHEMONTID:0003137","CHEMONTID:0002239","CHEMONTID:0000491","CHEMONTID:0003130","CHEMONTID:0001517","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:000102...
null
null
InChI=1S/C24H23Cl2FN4O5/c1-5-33-23-15(10-22(26)36-23)14-9-17(25)21(11-18(14)27)34-12-16-19(31-24(32)30(4)28-29-31)7-6-8-20(16)35-13(2)3/h6-11,13H,5,12H2,1-4H3
BPTVOUWVQOZVND-UHFFFAOYSA-N
CCOC1=C(C=C(Cl)O1)C1=CC(Cl)=C(OCC2=C(C=CC=C2OC(C)C)N2N=NN(C)C2=O)C=C1F
C24H23Cl2FN4O5
null
null
1-(2-{[2-chloro-4-(5-chloro-2-ethoxyfuran-3-yl)-5-fluorophenoxy]methyl}-3-(propan-2-yloxy)phenyl)-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C19H15N7O2S/c1-4-13-6-5-7-16(26-19(27)25(3)23-24-26)14(13)10-28-17-9-8-15(21-12(17)2)18-20-11-29-22-18/h1,5-9,11H,10H2,2-3H3
BPTZBGOMZBVSTG-UHFFFAOYSA-N
CN1N=NN(C1=O)C1=C(COC2=C(C)N=C(C=C2)C2=NSC=N2)C(=CC=C1)C#C
C19H15N7O2S
null
null
1-[3-ethynyl-2-({[2-methyl-6-(1,2,4-thiadiazol-3-yl)pyridin-3-yl]oxy}methyl)phenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C62H54N2/c1-4-16-43(17-5-1)46-28-30-49(31-29-46)61-57-25-12-10-22-53(57)54-23-11-13-26-58(54)62(61)63(50-36-32-47(33-37-50)44-18-6-2-7-19-44)52-40-41-56-55-24-14-15-27-59(55)64(60(56)42-52)51-38-34-48(35-39-51)45-20-8-3-9-21-45/h2-3,6-15,18-27,32-43,46,49H,1,4-5,16-17,28-31H2/t46-,49-
BPTZFBGUSSGNNG-LIMPNDFXSA-N
C1CCC(CC1)[C@H]1CC[C@@H](CC1)C1=C2C=CC=CC2=C2C=CC=CC2=C1N(C1=CC=C(C=C1)C1=CC=CC=C1)C1=CC=C2C(=C1)N(C1=CC=CC=C21)C1=CC=C(C=C1)C1=CC=CC=C1
C62H54N2
null
null
N,9-bis({[1,1'-biphenyl]-4-yl})-N-{10-[(1r,4r)-[1,1'-bi(cyclohexane)]-4-yl]phenanthren-9-yl}-9H-carbazol-2-amine
null
null
null
InChI=1S/C10H7.2ClH.Sb/c1-2-6-10-8-4-3-7-9(10)5-1;;;/h1-7H;2*1H;/q;;;+2/p-2
BPUBSZCKRZFJJW-UHFFFAOYSA-L
C1=CC=C2C(=C1)C=CC=C2[Sb](Cl)Cl
C10H7Cl2Sb
C1=CC=C2C(=C1)C=CC=C2[Sb](Cl)Cl
dichloro(naphthalen-1-yl)stibane
dichloro(naphthalen-1-yl)stibane
null
null
null