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chemical-structure

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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/C26H16Cl2F6N4O4/c1-3-16-19(12-35)37-38(20-17(27)9-15(10-18(20)28)26(32,33)34)21(16)36-24(40)42-23(14-7-5-4-6-8-14)41-22(39)13(2)11-25(29,30)31/h1,4-10,13,23H,11H2,2H3,(H,36,40)
BGVIDSXSHZOIKY-UHFFFAOYSA-N
CC(CC(F)(F)F)C(=O)OC(OC(=O)NC1=C(C#C)C(=NN1C1=C(Cl)C=C(C=C1Cl)C(F)(F)F)C#N)C1=CC=CC=C1
C26H16Cl2F6N4O4
null
null
[({3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-ethynyl-1H-pyrazol-5-yl}carbamoyl)oxy](phenyl)methyl 4,4,4-trifluoro-2-methylbutanoate
null
null
null
InChI=1S/C22H21ClFN3O5S2/c1-13-11-27(34(4,30)31)26-17(13)19-16(24)10-15(23)18(25-19)20(28)32-22(2,3)21(29)33-12-14-8-6-5-7-9-14/h5-11H,12H2,1-4H3
BGVLWKZDVNGITI-UHFFFAOYSA-N
CC1=CN(N=C1C1=C(F)C=C(Cl)C(=N1)C(=O)OC(C)(C)C(=O)SCC1=CC=CC=C1)[S](C)(=O)=O
C22H21ClFN3O5S2
null
null
1-(benzylsulfanyl)-2-methyl-1-oxopropan-2-yl 3-chloro-5-fluoro-6-(1-methanesulfonyl-4-methyl-1H-pyrazol-3-yl)pyridine-2-carboxylate
null
null
null
InChI=1S/C15H15ClF3N3O3/c1-4-9-10(15(17,18)19)6-20-22(14(9)23)12-8(2)5-11(16)13(21-12)25-7-24-3/h5-6H,4,7H2,1-3H3
BGVQBDSIEFOUBO-UHFFFAOYSA-N
CCC1=C(C=NN(C1=O)C1=C(C)C=C(Cl)C(OCOC)=N1)C(F)(F)F
C15H15ClF3N3O3
null
null
2-[5-chloro-6-(methoxymethoxy)-3-methylpyridin-2-yl]-4-ethyl-5-(trifluoromethyl)-2,3-dihydropyridazin-3-one
null
null
null
InChI=1S/C12H14O3/c13-12(14)7-9-5-6-15-8-10-3-1-2-4-11(9)10/h1-4,9H,5-8H2,(H,13,14)
BGVQQIWNSLDGEE-UHFFFAOYSA-N
C1COCC2=CC=CC=C2C1CC(=O)O
C12H14O3
C1COCC2=CC=CC=C2C1CC(=O)O
2-(1,3,4,5-tetrahydro-2-benzoxepin-5-yl)acetic acid
2-(1,3,4,5-tetrahydro-2-benzoxepin-5-yl)acetic acid
null
null
null
InChI=1S/C20H16F3N3/c1-19(2)14-7-3-5-9-16(14)25-18(19)13-11-24-26(12-13)17-10-6-4-8-15(17)20(21,22)23/h3-12H,1-2H3
BGVTYOCWUTYUOG-UHFFFAOYSA-N
CC1(C)C2=CC=CC=C2N=C1C1=CN(N=C1)C1=C(C=CC=C1)C(F)(F)F
C20H16F3N3
null
null
3,3-dimethyl-2-{1-[2-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl}-3H-indole
null
null
null
InChI=1S/C25H25F5N6O3S/c1-6-13-8-7-9-17(36-24(37)35(3)32-33-36)15(13)12-40-19-11-16(25(28,29)30)14(10-18(19)38-4)20-21(22(26)27)31-34(2)23(20)39-5/h7-11,22H,6,12H2,1-5H3
BGVUORINMHZSJN-UHFFFAOYSA-N
CCC1=CC=CC(N2N=NN(C)C2=O)=C1CSC1=CC(=C(C=C1OC)C1=C(OC)N(C)N=C1C(F)F)C(F)(F)F
C25H25F5N6O3S
null
null
1-{2-[({4-[3-(difluoromethyl)-5-methoxy-1-methyl-1H-pyrazol-4-yl]-2-methoxy-5-(trifluoromethyl)phenyl}sulfanyl)methyl]-3-ethylphenyl}-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/2C6H15NO.Pb/c2*1-6(2,8)5-7(3)4;/h2*8H,5H2,1-4H3;
BGVVKYKNZWTMTR-UHFFFAOYSA-N
[Pb].CN(C)CC(C)(C)O.CN(C)CC(C)(C)O
C12H30N2O2Pb
null
null
bis(1-(dimethylamino)-2-methylpropan-2-ol) lead
null
null
null
InChI=1S/C64H108N30O24/c1-27(82-57(114)40(24-95)92-52(109)34(12-7-17-80-64(73)74)84-48(105)30-8-3-13-76-30)47(104)83-31(9-4-14-77-61(67)68)51(108)93-41(25-96)58(115)86-33(11-6-16-79-63(71)72)50(107)88-37(20-43(66)99)56(113)94-46(28(2)97)59(116)90-36(19-42(65)98)54(111)89-38(21-44(100)101)55(112)85-32(10-5-15-78-62(69)7...
BGVWPMGUMBQWRU-KUMGFMSZSA-N
C[C@@H](O)[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H]1CCCN1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CC1=CN=CN1)C(=O)N[C@@H](CC(O)=O)C(O)=O
C64H108N30O24
null
null
(2S)-2-[(2S)-2-[(2S)-5-carbamimidamido-2-[(2S)-2-[(2S)-2-[(2S,3R)-2-[(2S)-2-[(2S)-5-carbamimidamido-2-[(2S)-2-[(2S)-5-carbamimidamido-2-[(2S)-2-[(2S)-2-[(2S)-5-carbamimidamido-2-{[(2S)-pyrrolidin-2-yl]formamido}pentanamido]-3-hydroxypropanamido]propanamido]pentanamido]-3-hydroxypropanamido]pentanamido]-3-carbamoylpropa...
null
null
null
InChI=1S/C38H50Si2/c1-25(2)39(26(3)4,27(5)6)19-17-31-21-33-13-15-35-23-32(18-20-40(28(7)8,29(9)10)30(11)12)24-36-16-14-34(22-31)37(33)38(35)36/h13-16,21-30H,1-12H3
BGVWSDUUSIYJAB-UHFFFAOYSA-N
CC(C)[Si](C#CC1=CC2=CC=C3C=C(C=C4C=CC(=C1)C2=C34)C#C[Si](C(C)C)(C(C)C)C(C)C)(C(C)C)C(C)C
C38H50Si2
null
null
tris(propan-2-yl)[2-(7-{2-[tris(propan-2-yl)silyl]ethynyl}pyren-2-yl)ethynyl]silane
null
null
null
InChI=1S/C25H24N3P3S.ClH/c1-29(32)26-30(22-14-6-2-7-15-22,23-16-8-3-9-17-23)28-31(27-29,24-18-10-4-11-19-24)25-20-12-5-13-21-25;/h2-21,28H,1H3;1H
BGVZORUZAUWWAN-UHFFFAOYSA-N
Cl.C[P]1(=S)N=[P](N[P](=N1)(C1=CC=CC=C1)C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1
C25H25ClN3P3S
null
null
2-methyl-4,4,6,6-tetraphenyl-2,5-dihydro-1,3,5,2λ⁵,4λ⁵,6λ⁵-triazatriphosphinine-2-thione hydrochloride
null
null
null
InChI=1S/C23H22ClIN4O3S/c1-4-14-12-21(33-22(14)25)15-9-10-20(17(24)11-15)32-13-16-18(7-6-8-19(16)31-5-2)29-23(30)28(3)26-27-29/h6-12H,4-5,13H2,1-3H3
BGVZYMSLRJUMHP-UHFFFAOYSA-N
CCOC1=CC=CC(N2N=NN(C)C2=O)=C1COC1=C(Cl)C=C(C=C1)C1=CC(CC)=C(I)S1
C23H22ClIN4O3S
null
null
1-(2-{[2-chloro-4-(4-ethyl-5-iodothiophen-2-yl)phenoxy]methyl}-3-ethoxyphenyl)-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C8H15O4P/c1-4-7-8(9)13(10,11-5-2)12-6-3/h4H,1,5-7H2,2-3H3
BGWAGTRPUBRELU-UHFFFAOYSA-N
CCOP(=O)(C(=O)CC=C)OCC
C8H15O4P
CCOP(=O)(C(=O)CC=C)OCC
1-diethoxyphosphorylbut-3-en-1-one
diethyl (but-3-enoyl)phosphonate
{"alternativeParents":["CHEMONTID:0000400","CHEMONTID:0000323","CHEMONTID:0003940","CHEMONTID:0004150"],"directParent":"CHEMONTID:0003893","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecularFramework":"Aliphatic acyclic compounds","subclass":"CHEMONTID:0003893","substituents":["Phosphonic acid diester","Org...
{"cn":1,"ep":3,"us":2}
null
InChI=1S/C34H45ClO2/c1-21(2)7-6-8-22(3)31-15-16-32-30-19-25-11-14-27(37-33(36)24-9-12-26(35)13-10-24)20-29(25)23(4)28(30)17-18-34(31,32)5/h9-10,12-13,19,21-22,27,31-32H,6-8,11,14-18,20H2,1-5H3
BGWAHQQXUJPJJV-UHFFFAOYSA-N
CC(C)CCCC(C)C1CCC2C3=CC4=C(CC(CC4)OC(=O)C4=CC=C(Cl)C=C4)C(C)=C3CCC12C
C34H45ClO2
null
null
3a,6-dimethyl-3-(6-methylheptan-2-yl)-1H,2H,3H,3aH,4H,5H,7H,8H,9H,10H,11bH-cyclopenta[a]anthracen-8-yl 4-chlorobenzoate
null
null
null
InChI=1S/C23H19F5O/c1-2-29-17-10-7-13-11-16(21(26)23(28)18(13)22(17)27)15-9-8-14(19(24)20(15)25)12-5-3-4-6-12/h7-12H,2-6H2,1H3
BGWCDEVBEMGDKD-UHFFFAOYSA-N
CCOC1=C(F)C2=C(C=C1)C=C(C(F)=C2F)C1=C(F)C(F)=C(C=C1)C1CCCC1
C23H19F5O
null
null
3-(4-cyclopentyl-2,3-difluorophenyl)-7-ethoxy-1,2,8-trifluoronaphthalene
null
null
null
InChI=1S/C17H15NO.ClH/c1-12-3-5-13(6-4-12)15-9-10-18-17-8-7-14(19-2)11-16(15)17;/h3-11H,1-2H3;1H
BGWCJAYZOIPQJB-UHFFFAOYSA-N
Cl.COC1=CC2=C(C=C1)N=CC=C2C1=CC=C(C)C=C1
C17H16ClNO
null
null
6-methoxy-4-(4-methylphenyl)quinoline hydrochloride
null
null
null
InChI=1S/C47H27N3O2/c1-2-10-30(11-3-1)45-48-46(31-20-17-29(18-21-31)33-22-19-28-9-4-5-12-32(28)27-33)50-47(49-45)39-15-8-14-35-37-24-23-34-36(43(37)52-44(35)39)25-26-41-42(34)38-13-6-7-16-40(38)51-41/h1-27H
BGWCOYMJUVRDCI-UHFFFAOYSA-N
O1C2=CC=CC=C2C2=C1C=CC1=C3OC4=C(C=CC=C4C3=CC=C21)C1=NC(=NC(=N1)C1=CC=C(C=C1)C1=CC2=C(C=CC=C2)C=C1)C1=CC=CC=C1
C47H27N3O2
O1C2=CC=CC=C2C2=C1C=CC1=C3OC4=C(C=CC=C4C3=CC=C21)C1=NC(=NC(=N1)C1=CC=C(C=C1)C1=CC2=C(C=CC=C2)C=C1)C1=CC=CC=C1
null
2-{9,15-dioxahexacyclo[11.11.0.0²,¹⁰.0³,⁸.0¹⁴,²².0¹⁶,²¹]tetracosa-1(24),2(10),3,5,7,11,13,16,18,20,22-undecaen-17-yl}-4-[4-(naphthalen-2-yl)phenyl]-6-phenyl-1,3,5-triazine
null
null
null
InChI=1S/C20H11F4N3O3/c1-29-12-6-10(17-13(21)3-2-4-14(17)22)5-11(7-12)19-26-27(20(28)30-19)18-15(23)8-25-9-16(18)24/h2-9H,1H3
BGWCYMUZHDBUSO-UHFFFAOYSA-N
COC1=CC(=CC(=C1)C1=C(F)C=CC=C1F)C1=NN(C(=O)O1)C1=C(F)C=NC=C1F
C20H11F4N3O3
null
null
5-{2',6'-difluoro-5-methoxy-[1,1'-biphenyl]-3-yl}-3-(3,5-difluoropyridin-4-yl)-2,3-dihydro-1,3,4-oxadiazol-2-one
null
null
null
InChI=1S/C28H37ClN2O/c1-4-28(32)13-11-22-20-14-24(29)23-15-25-18(17-30-31(25)19-8-6-5-7-9-19)16-26(23,2)21(20)10-12-27(22,28)3/h1,14-15,17,19-22,25,30,32H,5-13,16H2,2-3H3/t20-,21+,22+,25?,26-,27+,28+/m1/s1
BGWIWUQKFNVGED-GUWBNECQSA-N
[H]C12C=C3C(Cl)=C[C@@]4([H])[C@]5([H])CC[C@@](O)(C#C)[C@@]5(C)CC[C@]4([H])[C@@]3(C)CC1=CNN2C1CCCCC1
C28H37ClN2O
[H]C12C=C3C(Cl)=CC4([H])C5([H])CCC(O)(C#C)C5(C)CCC4([H])C3(C)CC1=CNN2C1CCCCC1
null
(1S,2R,13R,14S,17R,18S)-11-chloro-7-cyclohexyl-17-ethynyl-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.0²,¹⁰.0⁴,⁸.0¹⁴,¹⁸]icosa-4,9,11-trien-17-ol
null
null
null
InChI=1S/C20H24F4N4O2/c1-4-30-15-9-7-14(8-10-15)13(2)28(27-11-5-6-12-27)19(29)16-17(20(22,23)24)25-26(3)18(16)21/h7-10,13H,4-6,11-12H2,1-3H3
BGWOAQNTRGIRSB-UHFFFAOYSA-N
CCOC1=CC=C(C=C1)C(C)N(N1CCCC1)C(=O)C1=C(F)N(C)N=C1C(F)(F)F
C20H24F4N4O2
null
null
N-[1-(4-ethoxyphenyl)ethyl]-5-fluoro-1-methyl-N-(pyrrolidin-1-yl)-3-(trifluoromethyl)-1H-pyrazole-4-carboxamide
null
null
null
InChI=1S/C54H83N13O13S/c1-29(2)24-40(50(75)61-37(14-8-10-21-55)48(73)63-39(20-23-81-5)47(72)60-30(3)46(71)67-43(54(79)80)27-44(57)70)64-52(77)42(26-33-28-59-36-13-7-6-12-35(33)36)65-49(74)38(15-9-11-22-56)62-51(76)41(66-53(78)45(58)31(4)68)25-32-16-18-34(69)19-17-32/h6-7,12-13,16-19,28-31,37-43,45,59,68-69H,8-11,14-15,...
BGWPGSXFGFSAPQ-MCFYOOTRSA-N
CSCC[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC1=CNC2=CC=CC=C12)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@@H](N)[C@@H](C)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(N)=O)C(O)=O
C54H83N13O13S
null
null
(2S)-2-[(2S)-2-[(2S)-2-[(2S)-6-amino-2-[(2S)-2-[(2S)-2-[(2S)-6-amino-2-[(2S)-2-[(2S,3R)-2-amino-3-hydroxybutanamido]-3-(4-hydroxyphenyl)propanamido]hexanamido]-3-(1H-indol-3-yl)propanamido]-4-methylpentanamido]hexanamido]-4-(methylsulfanyl)butanamido]propanamido]-3-carbamoylpropanoic acid
null
null
null
InChI=1S/C19H11Cl4F2N3O/c1-28-17(19(22,23)11-4-3-9(8-26)5-12(11)20)16(18(21)27-28)15-13(24)6-10(29-2)7-14(15)25/h3-7H,1-2H3
BGWPIKNTUUQOCX-UHFFFAOYSA-N
COC1=CC(F)=C(C2=C(N(C)N=C2Cl)C(Cl)(Cl)C2=C(Cl)C=C(C=C2)C#N)C(F)=C1
C19H11Cl4F2N3O
null
null
3-chloro-4-{dichloro[3-chloro-4-(2,6-difluoro-4-methoxyphenyl)-1-methyl-1H-pyrazol-5-yl]methyl}benzonitrile
null
null
null
InChI=1S/C27H35FO5/c1-15(2)9-10-32-23-12-17(5)25(28)21-14-33-27(30)24-18(13-20(21)23)7-8-19(26(24)31-6)22(29)11-16(3)4/h7-8,12,15-16,22,29H,9-11,13-14H2,1-6H3/t22-/m0/s1
BGWRLTJNYNHWDS-QFIPXVFZSA-N
COC1=C2C(CC3=C(OCCC(C)C)C=C(C)C(F)=C3COC2=O)=CC=C1[C@@H](O)CC(C)C
C27H35FO5
COC1=C2C(CC3=C(OCCC(C)C)C=C(C)C(F)=C3COC2=O)=CC=C1C(O)CC(C)C
null
13-fluoro-6-[(1S)-1-hydroxy-3-methylbutyl]-7-methoxy-14-methyl-16-(3-methylbutoxy)-10-oxatricyclo[10.4.0.0³,⁸]hexadeca-1(16),3,5,7,12,14-hexaen-9-one
null
null
null
InChI=1S/C22H19FN2O6S2/c1-30-19-8-5-15(22(24-19)31-2)18-7-10-21(32-18)33(28,29)25-12-13(3-9-20(26)27)16-11-14(23)4-6-17(16)25/h4-8,10-12H,3,9H2,1-2H3,(H,26,27)
BGWSKEVIIOBTIA-UHFFFAOYSA-N
COC1=NC(=C(C=C1)C2=CC=C(S2)S(=O)(=O)N3C=C(C4=C3C=CC(=C4)F)CCC(=O)O)OC
C22H19FN2O6S2
COC1=NC(=C(C=C1)C2=CC=C(S2)S(=O)(=O)N3C=C(C4=C3C=CC(=C4)F)CCC(=O)O)OC
3-[1-[5-(2,6-dimethoxy-3-pyridinyl)thiophen-2-yl]sulfonyl-5-fluoroindol-3-yl]propanoic acid
3-(1-{[5-(2,6-dimethoxypyridin-3-yl)thiophen-2-yl]sulfonyl}-5-fluoro-1H-indol-3-yl)propanoic acid
{"intermediateNodes":[],"alternativeParents":["CHEMONTID:0004196","CHEMONTID:0003481","CHEMONTID:0000128","CHEMONTID:0002257","CHEMONTID:0000089","CHEMONTID:0001031","CHEMONTID:0002448","CHEMONTID:0001157","CHEMONTID:0000270","CHEMONTID:0004144","CHEMONTID:0001137","CHEMONTID:0001205","CHEMONTID:0004139","CHEMONTID:000...
{"wo":1,"ep":1,"us":1}
null
InChI=1S/C17H17F3IN5O2/c1-25-14(26(2)24-7-6-17(18,19)20)13-11(15(25)27)4-3-5-12(13)28-16-22-8-10(21)9-23-16/h3-5,8-9,14,24H,6-7H2,1-2H3
BGWWKBKHWXFORH-UHFFFAOYSA-N
CN(NCCC(F)(F)F)C1N(C)C(=O)C2=CC=CC(OC3=NC=C(I)C=N3)=C12
C17H17F3IN5O2
null
null
4-[(5-iodopyrimidin-2-yl)oxy]-2-methyl-3-[1-methyl-2-(3,3,3-trifluoropropyl)hydrazin-1-yl]-2,3-dihydro-1H-isoindol-1-one
null
null
null
InChI=1S/C33H34N2O8/c1-40-30-17-23(13-14-29(30)42-21-24-9-5-3-6-10-24)15-16-34-32(37)18-26-27(20-36)33(41-2)31(19-28(26)35(38)39)43-22-25-11-7-4-8-12-25/h3-14,17,19,36H,15-16,18,20-22H2,1-2H3,(H,34,37)
BGWZZYNLKSYODZ-UHFFFAOYSA-N
COC1=C(C=CC(=C1)CCNC(=O)CC2=C(C(=C(C=C2[N+](=O)[O-])OCC3=CC=CC=C3)OC)CO)OCC4=CC=CC=C4
C33H34N2O8
COC1=C(C=CC(=C1)CCNC(=O)CC2=C(C(=C(C=C2[N+](=O)[O-])OCC3=CC=CC=C3)OC)CO)OCC4=CC=CC=C4
2-[2-(hydroxymethyl)-3-methoxy-6-nitro-4-phenylmethoxyphenyl]-N-[2-(3-methoxy-4-phenylmethoxyphenyl)ethyl]acetamide
2-[4-(benzyloxy)-2-(hydroxymethyl)-3-methoxy-6-nitrophenyl]-N-{2-[4-(benzyloxy)-3-methoxyphenyl]ethyl}acetamide
null
null
null
InChI=1S/C25H23FN10O/c1-28-14-21-29-8-10-34(21)17-5-6-20(19(26)12-17)35-9-7-16-13-30-36(22(16)24(35)37)18-4-2-3-15(11-18)23-31-25(27)33-32-23/h2-6,8,10-13,28H,7,9,14H2,1H3,(H3,27,31,32,33)
BGXAHSRWCVBBHC-UHFFFAOYSA-N
CNCC1=NC=CN1C1=CC(F)=C(C=C1)N1CCC2=C(N(N=C2)C2=CC(=CC=C2)C2=NN=C(N)N2)C1=O
C25H23FN10O
CNCC1=NC=CN1C1=CC(F)=C(C=C1)N1CCC2=C(N(N=C2)C2=CC(=CC=C2)C2=NN=C(N)N2)C1=O
null
1-[3-(5-amino-4H-1,2,4-triazol-3-yl)phenyl]-6-(2-fluoro-4-{2-[(methylamino)methyl]-1H-imidazol-1-yl}phenyl)-1H,4H,5H,6H,7H-pyrazolo[3,4-c]pyridin-7-one
null
null
null
InChI=1S/C17H18N6O7/c1-9(24)10(5-18)12(25)11-6-19-14(23(15(11)26)7-30-8-27-2)13-20-16(28-3)22-17(21-13)29-4/h6,24H,7-8H2,1-4H3
BGXGCCAAZKLUGA-UHFFFAOYSA-N
COCOCN1C(=O)C(=CN=C1C1=NC(OC)=NC(OC)=N1)C(=O)C(C#N)=C(C)O
C17H18N6O7
null
null
2-[2-(4,6-dimethoxy-1,3,5-triazin-2-yl)-1-[(methoxymethoxy)methyl]-6-oxo-1,6-dihydropyrimidine-5-carbonyl]-3-hydroxybut-2-enenitrile
null
null
null
InChI=1S/C58H37NO2/c1-3-13-38(14-4-1)40-25-29-46(30-26-40)59(54-23-12-18-41-17-7-8-21-48(41)54)47-20-11-19-44(33-47)50-36-45(37-53-49-22-9-10-24-55(49)61-58(50)53)43-28-32-57-52(35-43)51-34-42(27-31-56(51)60-57)39-15-5-2-6-16-39/h1-37H
BGXGFEXFBQXSDG-UHFFFAOYSA-N
O1C2=CC=C(C=C2C2=CC(=CC=C12)C1=CC(=C2OC3=CC=CC=C3C2=C1)C1=CC(=CC=C1)N(C1=CC=C(C=C1)C1=CC=CC=C1)C1=CC=CC2=C1C=CC=C2)C1=CC=CC=C1
C58H37NO2
null
null
N-(naphthalen-1-yl)-N-[3-(4-{12-phenyl-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaen-4-yl}-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaen-6-yl)phenyl]-[1,1'-biphenyl]-4-amine
null
null
null
InChI=1S/C15H15ClF3N3OS2/c1-14(2,13(23)21-4-3-5-25-21)22-6-10(15(17,18)19)12(20-22)9-7-24-8-11(9)16/h6-8H,3-5H2,1-2H3
BGXGXZVQROAVHT-UHFFFAOYSA-N
CC(C)(N1C=C(C(=N1)C1=CSC=C1Cl)C(F)(F)F)C(=O)N1CCCS1
C15H15ClF3N3OS2
null
null
2-[3-(4-chlorothiophen-3-yl)-4-(trifluoromethyl)-1H-pyrazol-1-yl]-2-methyl-1-(1,2-thiazolidin-2-yl)propan-1-one
null
null
null
InChI=1S/C21H30O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-16-19-20(24-19)17-15-18-21(22)23-2/h10-14,16,19-20H,3-6,9,15,17-18H2,1-2H3/b11-10-,13-12+,16-14+/t19-,20-/m0/s1/i10D,11D
BGXIRCKLPGKABB-BYPLBATMSA-N
[2H]\C(CC#CCCCCC)=C(/[2H])\C=C\C=C\[C@@H]1O[C@H]1CCCC(=O)OC
C21H30O3
[2H]C(CC#CCCCCC)=C([2H])C=CC=CC1OC1CCCC(=O)OC
null
methyl 4-[(2S,3S)-3-[(1E,3E,5Z)-(5,6-²H₂)tetradeca-1,3,5-trien-8-yn-1-yl]oxiran-2-yl]butanoate
null
null
null
InChI=1S/C31H34ClFN6O2/c1-37(30(40)19-12-20-25(15-23(19)32)36-29(34)21-16-35-38(2)28(20)21)27-17-41-31(8-4-5-9-31)22-14-26(24(33)13-18(22)27)39-10-6-3-7-11-39/h12-16,27H,3-11,17H2,1-2H3,(H2,34,36)/t27-/m1/s1
BGXJGLORSWHPFO-HHHXNRCGSA-N
CN([C@@H]1COC2(CCCC2)C2=CC(N3CCCCC3)=C(F)C=C12)C(=O)C1=C(Cl)C=C2N=C(N)C3=C(N(C)N=C3)C2=C1
C31H34ClFN6O2
CN(C1COC2(CCCC2)C2=CC(N3CCCCC3)=C(F)C=C12)C(=O)C1=C(Cl)C=C2N=C(N)C3=C(N(C)N=C3)C2=C1
null
4-amino-7-chloro-N-[(4S)-6-fluoro-7-(piperidin-1-yl)-3,4-dihydrospiro[2-benzopyran-1,1'-cyclopentan]-4-yl]-N,1-dimethyl-1H-pyrazolo[4,3-c]quinoline-8-carboxamide
null
null
null
InChI=1S/C14H11N7O2/c1-19-16-11-6-7-12(21(22)23)9(14(11)17-19)8-20-13-5-3-2-4-10(13)15-18-20/h2-7H,8H2,1H3
BGXKBBIXBGDHDI-UHFFFAOYSA-N
CN1N=C2C=CC(=C(C2=N1)CN3C4=CC=CC=C4N=N3)[N+](=O)[O-]
C14H11N7O2
CN1N=C2C=CC(=C(C2=N1)CN3C4=CC=CC=C4N=N3)[N+](=O)[O-]
4-(benzotriazol-1-ylmethyl)-2-methyl-5-nitrobenzotriazole
4-[(1H-1,2,3-benzotriazol-1-yl)methyl]-2-methyl-5-nitro-2H-1,2,3-benzotriazole
{"alternativeParents":["CHEMONTID:0004612","CHEMONTID:0002448","CHEMONTID:0000099","CHEMONTID:0004144","CHEMONTID:0003633","CHEMONTID:0001508","CHEMONTID:0004139","CHEMONTID:0004557","CHEMONTID:0000278","CHEMONTID:0003940","CHEMONTID:0004150"],"directParent":"CHEMONTID:0000315","intermediateNodes":[],"kingdom":"CHEMONT...
null
null
InChI=1S/C20H20F2N2O5S/c1-4-28-20(26)29-14-10-23-24(2)18(25)17(14)16-13-7-6-12(27-3)9-11(13)5-8-15(16)30-19(21)22/h6-7,9-10,19H,4-5,8H2,1-3H3
BGXPIHVBLLDJGS-UHFFFAOYSA-N
CCOC(=O)OC1=C(C(=O)N(C)N=C1)C1=C(CCC2=CC(OC)=CC=C12)SC(F)F
C20H20F2N2O5S
null
null
5-{2-[(difluoromethyl)sulfanyl]-6-methoxy-3,4-dihydronaphthalen-1-yl}-1-methyl-6-oxo-1,6-dihydropyridazin-4-yl ethyl carbonate
null
null
null
InChI=1S/C25H29N3O4S2/c1-20-7-11-22(12-8-20)33(29,30)27-16-17-28(34(31,32)23-13-9-21(2)10-14-23)19-25(3,18-27)24-6-4-5-15-26-24/h4-15H,16-19H2,1-3H3
BGXUALBOAKIHEH-UHFFFAOYSA-N
CC1=CC=C(C=C1)[S](=O)(=O)N1CCN(CC(C)(C1)C1=CC=CC=N1)[S](=O)(=O)C1=CC=C(C)C=C1
C25H29N3O4S2
null
null
6-methyl-1,4-bis(4-methylbenzenesulfonyl)-6-(pyridin-2-yl)-1,4-diazepane
null
null
null
InChI=1S/C33H29N5O2/c1-22-12-6-11-19-30(22)37-32(35-28-18-10-8-16-26(28)33(37)40)21-34-27-17-9-7-15-25(27)29-20-31(38(36-29)23(2)39)24-13-4-3-5-14-24/h3-19,31,34H,20-21H2,1-2H3
BGXVAHYNIAVAOB-UHFFFAOYSA-N
CC(=O)N1N=C(CC1C1=CC=CC=C1)C1=C(NCC2=NC3=CC=CC=C3C(=O)N2C2=C(C)C=CC=C2)C=CC=C1
C33H29N5O2
CC(=O)N1N=C(CC1C1=CC=CC=C1)C1=C(NCC2=NC3=CC=CC=C3C(=O)N2C2=C(C)C=CC=C2)C=CC=C1
null
2-({[2-(1-acetyl-5-phenyl-4,5-dihydro-1H-pyrazol-3-yl)phenyl]amino}methyl)-3-(2-methylphenyl)-3,4-dihydroquinazolin-4-one
null
null
null
InChI=1S/C42H34Br2O2/c1-40(2,3)33-20-25-38-39(26-33)42(46,32-18-10-28(11-19-32)30-14-23-35(44)24-15-30)37-7-5-4-6-36(37)41(38,45)31-16-8-27(9-17-31)29-12-21-34(43)22-13-29/h4-26,45-46H,1-3H3
BGXXJQPWLLSHCN-UHFFFAOYSA-N
CC(C)(C)C1=CC=C2C(=C1)C(O)(C1=CC=C(C=C1)C1=CC=C(Br)C=C1)C1=CC=CC=C1C2(O)C1=CC=C(C=C1)C1=CC=C(Br)C=C1
C42H34Br2O2
null
null
9,10-bis({4'-bromo-[1,1'-biphenyl]-4-yl})-2-tert-butyl-9,10-dihydroanthracene-9,10-diol
null
null
null
InChI=1S/C19H16Cl2F6N6O2S/c1-31(4-2-5-32-6-3-29-9-32)17(34)13-15(36(35)19(25,26)27)16(28)33(30-13)14-11(20)7-10(8-12(14)21)18(22,23)24/h3,6-9H,2,4-5,28H2,1H3
BGYBSZSFMPMFQF-UHFFFAOYSA-N
CN(CCCN1C=CN=C1)C(=O)C1=NN(C(N)=C1[S](=O)C(F)(F)F)C1=C(Cl)C=C(C=C1Cl)C(F)(F)F
C19H16Cl2F6N6O2S
null
null
5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-N-[3-(1H-imidazol-1-yl)propyl]-N-methyl-4-trifluoromethanesulfinyl-1H-pyrazole-3-carboxamide
null
null
null
InChI=1S/C22H21Cl2F3N2O/c23-19-13-17(22(25,26)27)6-3-15(19)5-8-21(30)28-18-7-4-16(20(24)14-18)9-12-29-10-1-2-11-29/h3-8,13-14H,1-2,9-12H2,(H,28,30)/b8-5+
BGYDELPMOLFJHO-VMPITWQZSA-N
FC(F)(F)C1=CC(Cl)=C(\C=C\C(=O)NC2=CC(Cl)=C(CCN3CCCC3)C=C2)C=C1
C22H21Cl2F3N2O
FC(F)(F)C1=CC(Cl)=C(C=CC(=O)NC2=CC(Cl)=C(CCN3CCCC3)C=C2)C=C1
null
(2E)-3-[2-chloro-4-(trifluoromethyl)phenyl]-N-{3-chloro-4-[2-(pyrrolidin-1-yl)ethyl]phenyl}prop-2-enamide
null
null
null
InChI=1S/C9H6Cl2F3NO/c1-2-3-16-8-6(10)4-5(7(11)15-8)9(12,13)14/h2,4H,1,3H2
BGYHURRCEIIXKI-UHFFFAOYSA-N
FC(F)(F)C1=C(Cl)N=C(OCC=C)C(Cl)=C1
C9H6Cl2F3NO
null
null
2,5-dichloro-6-(prop-2-en-1-yloxy)-3-(trifluoromethyl)pyridine
null
null
null
InChI=1S/C23H31FN4O4/c1-22(2,3)32-21(31)28-11-9-23(14-28)8-10-27(13-23)18-6-4-15(12-16(18)24)25-17-5-7-19(29)26-20(17)30/h4,6,12,17,25H,5,7-11,13-14H2,1-3H3,(H,26,29,30)
BGYISHUDXJZQKR-UHFFFAOYSA-N
CC(C)(C)OC(=O)N1CCC2(CCN(C2)C2=C(F)C=C(NC3CCC(=O)NC3=O)C=C2)C1
C23H31FN4O4
CC(C)(C)OC(=O)N1CCC2(CCN(C2)C2=C(F)C=C(NC3CCC(=O)NC3=O)C=C2)C1
null
tert-butyl 7-{4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl}-2,7-diazaspiro[4.4]nonane-2-carboxylate
null
null
null
InChI=1S/C20H14F3N3O3S2/c1-12(18(27)19(2,10-24)11-25)30-17-9-15(7-8-16(17)26(28)29)31-14-5-3-13(4-6-14)20(21,22)23/h3-9,12H,1-2H3
BGYJMOUNJHQHMV-UHFFFAOYSA-N
CC(SC1=C(C=CC(SC2=CC=C(C=C2)C(F)(F)F)=C1)[N](=O)=O)C(=O)C(C)(C#N)C#N
C20H14F3N3O3S2
CC(SC1=C(C=CC(SC2=CC=C(C=C2)C(F)(F)F)=C1)N(=O)=O)C(=O)C(C)(C#N)C#N
null
2-methyl-2-{2-[(2-nitro-5-{[4-(trifluoromethyl)phenyl]sulfanyl}phenyl)sulfanyl]propanoyl}propanedinitrile
null
null
null
InChI=1S/C9H11NO4S2/c11-5-3-6-8(14)10(9(15)16-6)4-1-2-7(12)13/h3,11H,1-2,4-5H2,(H,12,13)
BGYKCXBFGPHFQH-UHFFFAOYSA-N
OCC=C1SC(=S)N(CCCC(O)=O)C1=O
C9H11NO4S2
null
null
4-[5-(2-hydroxyethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid
null
null
null
InChI=1S/C30H40ClF2N8O5S/c1-41(2,3)18-24(42)16-26(43)46-20-35-28(34)36-29(38-47(44,45)39-15-7-14-30(32,33)19-39)40-17-25(21-8-5-4-6-9-21)27(37-40)22-10-12-23(31)13-11-22/h4-6,8-13,24-25,42H,7,14-20H2,1-3H3,(H3,34,35,36,38)/q+1/t24-,25-/m1/s1
BGYKMEPZRJIBAU-JWQCQUIFSA-N
C[N+](C)(C)C[C@H](O)CC(=O)OCN\C(N)=N\C(=N\[S](=O)(=O)N1CCCC(F)(F)C1)\N1C[C@@H](C(=N1)C1=CC=C(Cl)C=C1)C1=CC=CC=C1
C30H40ClF2N8O5S
C[N+](C)(C)CC(O)CC(=O)OCNC(N)=NC(=NS(=O)(=O)N1CCCC(F)(F)C1)N1CC(C(=N1)C1=CC=C(Cl)C=C1)C1=CC=CC=C1
null
[(2R)-4-{[(E)-N''-[(1Z)-[(4S)-3-(4-chlorophenyl)-4-phenyl-4,5-dihydro-1H-pyrazol-1-yl]({[(3,3-difluoropiperidin-1-yl)sulfonyl]imino})methyl]carbamimidamido]methoxy}-2-hydroxy-4-oxobutyl]trimethylazanium
null
null
null
InChI=1S/C17H17ClINO3S/c1-2-8-24(21,22)15-11-20-10-14(18)16(15)17(6-7-23-17)12-4-3-5-13(19)9-12/h3-5,9-11H,2,6-8H2,1H3
BGYKQSVSRMXPKE-UHFFFAOYSA-N
CCC[S](=O)(=O)C1=CN=CC(Cl)=C1C1(CCO1)C1=CC(I)=CC=C1
C17H17ClINO3S
null
null
3-chloro-4-[2-(3-iodophenyl)oxetan-2-yl]-5-(propane-1-sulfonyl)pyridine
null
null
null
InChI=1S/C19H15ClF3N3O4S/c1-3-31(29,30)16-8-12(11(2)27)4-5-14(16)25-10-13(20)15(9-18(25)28)26-7-6-17(24-26)19(21,22)23/h4-10H,3H2,1-2H3
BGYKTMKAWAHQIK-UHFFFAOYSA-N
CC[S](=O)(=O)C1=C(C=CC(=C1)C(C)=O)N1C=C(Cl)C(=CC1=O)N1C=CC(=N1)C(F)(F)F
C19H15ClF3N3O4S
null
null
1-[4-acetyl-2-(ethanesulfonyl)phenyl]-5-chloro-4-[3-(trifluoromethyl)-1H-pyrazol-1-yl]-1,2-dihydropyridin-2-one
null
null
null
InChI=1S/C23H27N7O2S/c1-6-16-12-17(29-22(33-5)24-14-25-29)10-11-21(16)32-13-19-18(15(2)3)8-7-9-20(19)30-23(31)28(4)26-27-30/h7-12,14-15H,6,13H2,1-5H3
BGYKYTBCVWFRIJ-UHFFFAOYSA-N
CCC1=C(OCC2=C(C=CC=C2C(C)C)N2N=NN(C)C2=O)C=CC(=C1)N1N=CN=C1SC
C23H27N7O2S
null
null
1-[2-({2-ethyl-4-[5-(methylsulfanyl)-1H-1,2,4-triazol-1-yl]phenoxy}methyl)-3-(propan-2-yl)phenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C40H68N10O17/c1-18(2)13-23(47-36(62)25(15-30(57)58)49-38(64)31(42)19(3)4)33(59)43-16-27(52)44-26(17-51)37(63)48-24(14-29(55)56)35(61)45-21(10-11-28(53)54)34(60)50-32(20(5)6)39(65)46-22(40(66)67)9-7-8-12-41/h18-26,31-32,51H,7-17,41-42H2,1-6H3,(H,43,59)(H,44,52)(H,45,61)(H,46,65)(H,47,62)(H,48,63)(H,49,64)(H,50,...
BGYLTHZZXJRZHB-CKVKPGEGSA-N
CC(C)C[C@H](NC(=O)[C@H](CC(O)=O)NC(=O)[C@@H](N)C(C)C)C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCCCN)C(O)=O
C40H68N10O17
null
null
(2S)-6-amino-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-{2-[(2S)-2-[(2S)-2-[(2S)-2-amino-3-methylbutanamido]-3-carboxypropanamido]-4-methylpentanamido]acetamido}-3-hydroxypropanamido]-3-carboxypropanamido]-4-carboxybutanamido]-3-methylbutanamido]hexanoic acid
null
null
null
InChI=1S/C18H19NS/c1-14-16(17-9-5-6-10-18(17)19-14)11-12-20-13-15-7-3-2-4-8-15/h2-10,19H,11-13H2,1H3
BGYSPEAQMHGNHE-UHFFFAOYSA-N
CC1=C(CCSCC2=CC=CC=C2)C2=CC=CC=C2N1
C18H19NS
null
null
3-[2-(benzylsulfanyl)ethyl]-2-methyl-1H-indole
null
null
null
InChI=1S/C11H22O3S/c1-3-4-5-6-7-8-11(9-10-11)14-15(2,12)13/h3-10H2,1-2H3
BGYYYZYLKQUYTG-UHFFFAOYSA-N
CCCCCCCC1(CC1)O[S](C)(=O)=O
C11H22O3S
null
null
1-heptylcyclopropyl methanesulfonate
null
null
null
InChI=1S/C8H10BrO2P/c1-2-12(10,11)8-5-3-7(9)4-6-8/h3-6H,2H2,1H3,(H,10,11)
BGYZELUHFXTGQA-UHFFFAOYSA-N
CCP(=O)(C1=CC=C(C=C1)Br)O
C8H10BrO2P
CCP(=O)(C1=CC=C(C=C1)Br)O
(4-bromophenyl)-ethylphosphinic acid
(4-bromophenyl)(ethyl)phosphinic acid
null
null
null
InChI=1S/C20H26F3N5O/c1-14-6-5-7-24-16(14)17-15(2)12-28(25-17)19(3,4)18(29)27-10-8-26(9-11-27)13-20(21,22)23/h5-7,12H,8-11,13H2,1-4H3
BGYZFXIZGPDVSA-UHFFFAOYSA-N
CC1=CN(N=C1C1=C(C)C=CC=N1)C(C)(C)C(=O)N1CCN(CC(F)(F)F)CC1
C20H26F3N5O
null
null
2-methyl-2-[4-methyl-3-(3-methylpyridin-2-yl)-1H-pyrazol-1-yl]-1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propan-1-one
null
null
null
InChI=1S/C13H22O2SSi2.2Li/c1-17(2,3)13(18(4,5)6)16(14,15)12-10-8-7-9-11-12;;/h7-10H,1-6H3;;/q-1;;+1
BGZBPOJYBVYUPP-UHFFFAOYSA-N
[Li]C([Si](C)(C)C)([Si](C)(C)C)[S]1(=O)=[O][Li+][C-]2=CC=CC=C12
C13H22Li2O2SSi2
null
null
1-[lithiobis(trimethylsilyl)methyl]-1-oxo-3H-2λ³,1λ⁶-cyclohexa[c]1λ³-oxa-2λ⁶-thia-5-lithacyclopentan-3-ylium-3a-uide
null
null
null
InChI=1S/C20H32N2O2.ClH/c1-14-5-4-6-20(2)12-18-15(11-17(14)20)16(19(23)24-18)13-22-9-7-21(3)8-10-22;/h15-18H,1,4-13H2,2-3H3;1H
BGZBZPRKNINYAY-UHFFFAOYSA-N
Cl.CN1CCN(CC2C3CC4C(=C)CCCC4(C)CC3OC2=O)CC1
C20H33ClN2O2
null
null
8a-methyl-5-methylidene-3-[(4-methylpiperazin-1-yl)methyl]-dodecahydronaphtho[2,3-b]furan-2-one hydrochloride
null
null
null
InChI=1S/C16H35NO5/c1-3-5-7-8-10-17(9-6-4-2)11-13(19)15(21)16(22)14(20)12-18/h13-16,18-22H,3-12H2,1-2H3/t13-,14+,15+,16+/m0/s1
BGZGKENWCHKJGL-ZJIFWQFVSA-N
CCCCCCN(CCCC)C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
C16H35NO5
CCCCCCN(CCCC)CC(O)C(O)C(O)C(O)CO
(2R,3R,4R,5S)-6-[butyl(hexyl)amino]hexane-1,2,3,4,5-pentol
(2R,3R,4R,5S)-6-[butyl(hexyl)amino]hexane-1,2,3,4,5-pentol
{"alternativeParents":["CHEMONTID:0001852","CHEMONTID:0002239","CHEMONTID:0001661","CHEMONTID:0001897","CHEMONTID:0002286","CHEMONTID:0000286","CHEMONTID:0004150"],"directParent":"CHEMONTID:0001498","intermediateNodes":["CHEMONTID:0001540"],"kingdom":"CHEMONTID:0000000","molecularFramework":"Aliphatic acyclic compounds...
{"ep":2,"us":2}
null
InChI=1S/C25H20F4N2O4/c1-13(2)34-25(33)20(12-31)24(35-14(3)32)10-18(17-6-5-16(26)9-22(17)28)19(11-30)15-4-7-21(27)23(29)8-15/h4-9,13,18-19H,10H2,1-3H3/b24-20-/t18-,19-/m0/s1
BGZHOPKUAZMRQM-CHYOWFPGSA-N
CC(C)OC(=O)C(\C#N)=C(\C[C@H]([C@@H](C#N)C1=CC(F)=C(F)C=C1)C1=C(F)C=C(F)C=C1)OC(C)=O
C25H20F4N2O4
null
null
propan-2-yl (2Z,5R,6R)-3-(acetyloxy)-2,6-dicyano-5-(2,4-difluorophenyl)-6-(3,4-difluorophenyl)hex-2-enoate
null
null
null
InChI=1S/C24H28FN3O4/c1-6-20(17-11-12-19(25)22-18(17)13-24(2,3)32-22)27-31-14-15-9-7-8-10-16(15)21(28-30-5)23(29)26-4/h7-12H,6,13-14H2,1-5H3,(H,26,29)/b27-20-,28-21-
BGZKMHCVLDRTBE-IUWSMASESA-N
CC\C(=N\OCC1=C(C=CC=C1)C(=N\OC)\C(=O)NC)C1=C2CC(C)(C)OC2=C(F)C=C1
C24H28FN3O4
null
null
(2Z)-2-[2-({[(Z)-[1-(7-fluoro-2,2-dimethyl-2,3-dihydro-1-benzofuran-4-yl)propylidene]amino]oxy}methyl)phenyl]-2-(methoxyimino)-N-methylacetamide
null
null
null
InChI=1S/C9H11Cl3NO3PS/c1-3-15-17(18,13-14-2)16-9-7(11)4-6(10)5-8(9)12/h4-5H,3H2,1-2H3,(H,13,18)
BGZNNSFGDASPKY-UHFFFAOYSA-N
CCO[P](=S)(NOC)OC1=C(Cl)C=C(Cl)C=C1Cl
C9H11Cl3NO3PS
null
null
4-(2,4,6-trichlorophenoxy)-2,5-dioxa-3-aza-4λ⁵-phosphaheptane-4-thione
null
null
null
InChI=1S/C13H8Cl2F4N4O3/c14-9(15)3-4-25-23-12(24)20-6-1-2-7(8(16)5-6)10-21-11(26-22-10)13(17,18)19/h1-3,5H,4H2,(H2,20,23,24)
BGZPVAJBXWAKRQ-UHFFFAOYSA-N
FC1=C(C=CC(NC(=O)NOCC=C(Cl)Cl)=C1)C1=NOC(=N1)C(F)(F)F
C13H8Cl2F4N4O3
null
null
3-[(3,3-dichloroprop-2-en-1-yl)oxy]-1-{3-fluoro-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl}urea
null
null
null
InChI=1S/C19H17FN2OS/c1-12(2)18-17(19(11-23-19)16-9-21-7-8-22-16)14(10-24-18)13-5-3-4-6-15(13)20/h3-10,12H,11H2,1-2H3
BGZQXNBUYMAQGD-UHFFFAOYSA-N
CC(C)C1=C(C(=CS1)C1=C(F)C=CC=C1)C1(CO1)C1=NC=CN=C1
C19H17FN2OS
null
null
2-{2-[4-(2-fluorophenyl)-2-(propan-2-yl)thiophen-3-yl]oxiran-2-yl}pyrazine
null
null
null
InChI=1S/C26H28F3N3O/c1-16-14-24(32-23-9-4-3-8-22(16)23)31-21-12-10-18(11-13-21)25(33)30-17(2)19-6-5-7-20(15-19)26(27,28)29/h3-9,14-15,17-18,21H,10-13H2,1-2H3,(H,30,33)(H,31,32)/t17-,18-,21+/m0/s1
BGZSWVCPCPABLT-BBTUJRGHSA-N
C[C@H](NC(=O)[C@@H]1CC[C@@H](CC1)NC1=NC2=C(C=CC=C2)C(C)=C1)C1=CC(=CC=C1)C(F)(F)F
C26H28F3N3O
null
null
(1s,4s)-4-[(4-methylquinolin-2-yl)amino]-N-[(1S)-1-[3-(trifluoromethyl)phenyl]ethyl]cyclohexane-1-carboxamide
{"alternativeParents":["CHEMONTID:0000053","CHEMONTID:0004551","CHEMONTID:0004152","CHEMONTID:0000283","CHEMONTID:0003886","CHEMONTID:0004144","CHEMONTID:0001663","CHEMONTID:0004139","CHEMONTID:0001517","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0001831","CHEMONTID:0002449","CHEMONTID:0001027"],"directParent":"...
{"ep":1,"us":1,"wo":1}
null
InChI=1S/C21H21ClN6O2/c1-27(11-12-29)14-6-7-15(17(13-14)30-2)24-21-23-9-8-16(25-21)19-20(22)26-18-5-3-4-10-28(18)19/h3-10,13,29H,11-12H2,1-2H3,(H,23,24,25)
BGZUZMHNZQIVGJ-UHFFFAOYSA-N
CN(CCO)C1=CC(=C(C=C1)NC2=NC=CC(=N2)C3=C(N=C4N3C=CC=C4)Cl)OC
C21H21ClN6O2
CN(CCO)C1=CC(=C(C=C1)NC2=NC=CC(=N2)C3=C(N=C4N3C=CC=C4)Cl)OC
2-[4-[[4-(2-chloroimidazo[1,2-a]pyridin-3-yl)pyrimidin-2-yl]amino]-3-methoxy-N-methylanilino]ethanol
2-({4-[(4-{2-chloroimidazo[1,2-a]pyridin-3-yl}pyrimidin-2-yl)amino]-3-methoxyphenyl}(methyl)amino)ethan-1-ol
null
{"ca":2,"ep":2,"jp":2,"us":2,"wo":2}
null
InChI=1S/C25H24N6O4S/c1-35-15-19-14-22(31(30-19)20-6-4-5-17(13-20)24(26)27)25(32)29-18-11-9-16(10-12-18)21-7-2-3-8-23(21)36(28,33)34/h2-14H,15H2,1H3,(H3,26,27)(H,29,32)(H2,28,33,34)
BGZXOHACYBYSON-UHFFFAOYSA-N
COCC1=NN(C(=C1)C(=O)NC1=CC=C(C=C1)C1=C(C=CC=C1)[S](N)(=O)=O)C1=CC(=CC=C1)C(N)=N
C25H24N6O4S
COCC1=NN(C(=C1)C(=O)NC1=CC=C(C=C1)C1=C(C=CC=C1)S(N)(=O)=O)C1=CC(=CC=C1)C(N)=N
null
1-(3-carbamimidoylphenyl)-3-(methoxymethyl)-N-{2'-sulfamoyl-[1,1'-biphenyl]-4-yl}-1H-pyrazole-5-carboxamide
null
null
null
InChI=1S/C22H25N7/c1-4-15-7-9-16(10-8-15)20-17(13-25-27(20)2)19-18-21(28(3)26-19)23-14-24-22(18)29-11-5-6-12-29/h7-10,13-14H,4-6,11-12H2,1-3H3
BGZYJKPTONPZAH-UHFFFAOYSA-N
CCC1=CC=C(C=C1)C2=C(C=NN2C)C3=NN(C4=C3C(=NC=N4)N5CCCC5)C
C22H25N7
CCC1=CC=C(C=C1)C2=C(C=NN2C)C3=NN(C4=C3C(=NC=N4)N5CCCC5)C
3-[5-(4-ethylphenyl)-1-methylpyrazol-4-yl]-1-methyl-4-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidine
5-(4-ethylphenyl)-1-methyl-4-[1-methyl-4-(pyrrolidin-1-yl)-1H-pyrazolo[3,4-d]pyrimidin-3-yl]-1H-pyrazole
null
null
null
InChI=1S/C25H26N4O5/c1-14(28-12-15-7-3-4-8-17(15)24(28)33)23(32)29-13-16(30)11-20(29)22(31)26-21-18-9-5-6-10-19(18)27(2)25(21)34/h3-10,14,16,20-21,30H,11-13H2,1-2H3,(H,26,31)/t14-,16+,20-,21?/m0/s1
BGZZIFKTMJUDJT-LXARZNCVSA-N
C[C@@H](C(=O)N1C[C@@H](C[C@H]1C(=O)NC2C3=CC=CC=C3N(C2=O)C)O)N4CC5=CC=CC=C5C4=O
C25H26N4O5
CC(C(=O)N1CC(CC1C(=O)NC2C3=CC=CC=C3N(C2=O)C)O)N4CC5=CC=CC=C5C4=O
(2S,4R)-4-hydroxy-N-(1-methyl-2-oxo-3H-indol-3-yl)-1-[(2S)-2-(3-oxo-1H-isoindol-2-yl)propanoyl]pyrrolidine-2-carboxamide
(2S,4R)-4-hydroxy-N-(1-methyl-2-oxo-2,3-dihydro-1H-indol-3-yl)-1-[(2S)-2-(1-oxo-2,3-dihydro-1H-isoindol-2-yl)propanoyl]pyrrolidine-2-carboxamide
null
{"us":1}
null
InChI=1S/C7H5N3O9S/c11-8(12)4-1-6(9(13)14)5(3-20(17,18)19)7(2-4)10(15)16/h1-2H,3H2,(H,17,18,19)
BHAATXNWFXYIHA-UHFFFAOYSA-N
O[S](=O)(=O)CC1=C(C=C(C=C1[N](=O)=O)[N](=O)=O)[N](=O)=O
C7H5N3O9S
C1=C(C=C(C(=C1[N+](=O)[O-])CS(=O)(=O)O)[N+](=O)[O-])[N+](=O)[O-]
(2,4,6-trinitrophenyl)methanesulfonic acid
(2,4,6-trinitrophenyl)methanesulfonic acid
{"alternativeParents":["CHEMONTID:0004612","CHEMONTID:0001157","CHEMONTID:0001179","CHEMONTID:0003311","CHEMONTID:0003633","CHEMONTID:0001508","CHEMONTID:0000278","CHEMONTID:0003865","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0003609"],"directParent":"CHEMONTID:0000036","intermediateNodes":[],"kingdom":"CHEMONT...
{"ep":1,"wo":1}
null
InChI=1S/C46H59F3N6O3Si/c1-29(2)59(30(3)4,31(5)6)24-19-34-37(48)18-17-32-15-13-16-35(38(32)34)40-39(49)41-36(26-50-40)42(54-22-11-10-12-23-55(54)44(56)58-45(7,8)9)52-43(51-41)57-28-46-20-14-21-53(46)27-33(47)25-46/h13,15-18,26,29-31,33H,10-12,14,20-23,25,27-28H2,1-9H3/t33-,46+/m1/s1
BHABYBDXZKEHKM-DDORLKKGSA-N
CC(C)[Si](C#CC1=C(F)C=CC2=C1C(=CC=C2)C1=C(F)C2=C(C=N1)C(=NC(OC[C@@]13CCCN1C[C@H](F)C3)=N2)N1CCCCCN1C(=O)OC(C)(C)C)(C(C)C)C(C)C
C46H59F3N6O3Si
CC(C)[Si](C#CC1=C(F)C=CC2=C1C(=CC=C2)C1=C(F)C2=C(C=N1)C(=NC(OCC13CCCN1CC(F)C3)=N2)N1CCCCCN1C(=O)OC(C)(C)C)(C(C)C)C(C)C
null
tert-butyl 2-(2-{[(2R,7aS)-2-fluoro-hexahydro-1H-pyrrolizin-7a-yl]methoxy}-8-fluoro-7-(7-fluoro-8-{2-[tris(propan-2-yl)silyl]ethynyl}naphthalen-1-yl)pyrido[4,3-d]pyrimidin-4-yl)-1,2-diazepane-1-carboxylate
null
null
null
InChI=1S/C14H10BrF2N5O/c1-8-7-22(21-20-8)12-10(13(16)17)3-2-4-11(12)23-14-18-5-9(15)6-19-14/h2-7,13H,1H3
BHACFXALIZTAHW-UHFFFAOYSA-N
CC1=CN(N=N1)C1=C(OC2=NC=C(Br)C=N2)C=CC=C1C(F)F
C14H10BrF2N5O
null
null
5-bromo-2-[3-(difluoromethyl)-2-(4-methyl-1H-1,2,3-triazol-1-yl)phenoxy]pyrimidine
null
null
null
InChI=1S/C21H19F7N4O6S/c1-4-37-17(34)11-6-7-13-30-14(16(32(13)9-11)39(35,36)5-2)12-8-29-18(31(3)15(12)33)38-10-19(22,23)20(24,25)21(26,27)28/h6-9H,4-5,10H2,1-3H3
BHAFRQAJVCWXKM-UHFFFAOYSA-N
CCOC(=O)C1=CN2C(C=C1)=NC(=C2[S](=O)(=O)CC)C1=CN=C(OCC(F)(F)C(F)(F)C(F)(F)F)N(C)C1=O
C21H19F7N4O6S
null
null
ethyl 3-(ethanesulfonyl)-2-[2-(2,2,3,3,4,4,4-heptafluorobutoxy)-1-methyl-6-oxo-1,6-dihydropyrimidin-5-yl]imidazo[1,2-a]pyridine-6-carboxylate
null
null
null
InChI=1S/C26H28N4O4/c1-2-34-29-19-10-6-7-11-20(14-19)30-25(18-8-4-3-5-9-18)28-16-22(26(30)33)24(32)21(15-27)23(31)17-12-13-17/h3-5,8-9,16-17,20,31H,2,6-7,10-14H2,1H3
BHAHEMXGFQMBRB-UHFFFAOYSA-N
CCON=C1CCCCC(C1)N1C(=O)C(=CN=C1C1=CC=CC=C1)C(=O)C(C#N)=C(O)C1CC1
C26H28N4O4
null
null
3-cyclopropyl-2-{1-[3-(ethoxyimino)cycloheptyl]-6-oxo-2-phenyl-1,6-dihydropyrimidine-5-carbonyl}-3-hydroxyprop-2-enenitrile
null
null
null
InChI=1S/C19H10BrF6IN6O2S/c1-32-17(34)33(31-30-32)12-4-2-3-9(20)8(12)7-35-16-29-13(15(36-16)19(24,25)26)11-6-5-10(27)14(28-11)18(21,22)23/h2-6H,7H2,1H3
BHAHQCYSTLUMDA-UHFFFAOYSA-N
CN1N=NN(C1=O)C1=C(COC2=NC(=C(S2)C(F)(F)F)C2=CC=C(I)C(=N2)C(F)(F)F)C(Br)=CC=C1
C19H10BrF6IN6O2S
null
null
1-{3-bromo-2-[({4-[5-iodo-6-(trifluoromethyl)pyridin-2-yl]-5-(trifluoromethyl)-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/C24H27F3N2O4/c1-14-6-11-17(15-7-9-16(10-8-15)24(25,26)27)18(12-14)21(31)29-20(23(2,3)4)22(32)28-13-19(30)33-5/h6-12,20H,13H2,1-5H3,(H,28,32)(H,29,31)/t20-/m1/s1
BHALZWOMARRFQD-HXUWFJFHSA-N
COC(=O)CNC(=O)[C@@H](NC(=O)C1=C(C=CC(C)=C1)C1=CC=C(C=C1)C(F)(F)F)C(C)(C)C
C24H27F3N2O4
null
null
methyl 2-[(2S)-3,3-dimethyl-2-{[4-methyl-4'-(trifluoromethyl)-[1,1'-biphenyl]-2-yl]formamido}butanamido]acetate
null
null
null
InChI=1S/C11H10N4O3/c1-12-9(16)8-10(17)13-11(18)15(14-8)7-5-3-2-4-6-7/h2-6H,1H3,(H,12,16)(H,13,17,18)
BHAMRXQTDNEEIB-UHFFFAOYSA-N
CNC(=O)C1=NN(C(=O)NC1=O)C1=CC=CC=C1
C11H10N4O3
CNC(=O)C1=NN(C(=O)NC1=O)C1=CC=CC=C1
null
N-methyl-3,5-dioxo-2-phenyl-2,3,4,5-tetrahydro-1,2,4-triazine-6-carboxamide
null
null
null
InChI=1S/C17H25NO4S2/c1-4-6-11-23(19)15-9-7-14(8-10-15)13-24(20,21)16-12-17(3,5-2)22-18-16/h7-10H,4-6,11-13H2,1-3H3
BHANYKAKLYRSRT-UHFFFAOYSA-N
CCCC[S](=O)C1=CC=C(C[S](=O)(=O)C2=NOC(C)(CC)C2)C=C1
C17H25NO4S2
null
null
3-{[4-(butane-1-sulfinyl)phenyl]methanesulfonyl}-5-ethyl-5-methyl-4,5-dihydro-1,2-oxazole
null
null
null
InChI=1S/C25H29ClN2O4S/c1-15-7-9-21(10-8-15)33(27,31)24-18(4)23(25(29)30)28(19(24)5)11-6-12-32-20-13-16(2)22(26)17(3)14-20/h7-10,13-14,27H,6,11-12H2,1-5H3,(H,29,30)
BHAPSNLSWQRVCW-UHFFFAOYSA-N
CC1=C(C(C)=C(N1CCCOC1=CC(C)=C(Cl)C(C)=C1)C(O)=O)[S](=N)(=O)C1=CC=C(C)C=C1
C25H29ClN2O4S
CC1=C(C(C)=C(N1CCCOC1=CC(C)=C(Cl)C(C)=C1)C(O)=O)S(=N)(=O)C1=CC=C(C)C=C1
null
1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-3,5-dimethyl-4-[(4-methylphenyl)imino-λ⁶-sulfanyl]-1H-pyrrole-2-carboxylic acid
null
null
null
InChI=1S/C20H31NO/c1-4-20(3,5-2)17-11-12-19-16(13-17)14-21(15-22-19)18-9-7-6-8-10-18/h11-13,18H,4-10,14-15H2,1-3H3
BHASXCPAVKNDCM-UHFFFAOYSA-N
CCC(C)(CC)C1=CC2=C(C=C1)OCN(C2)C3CCCCC3
C20H31NO
CCC(C)(CC)C1=CC2=C(C=C1)OCN(C2)C3CCCCC3
3-cyclohexyl-6-(3-methylpentan-3-yl)-2,4-dihydro-1,3-benzoxazine
3-cyclohexyl-6-(3-methylpentan-3-yl)-3,4-dihydro-2H-1,3-benzoxazine
null
null
null
InChI=1S/C21H17N3O5/c1-3-13-23(2)14-15-6-11-19(20-18(15)5-4-12-22-20)29-21(25)28-17-9-7-16(8-10-17)24(26)27/h1,4-12H,13-14H2,2H3
BHAVLOBSCLACBN-UHFFFAOYSA-N
CN(CC#C)CC1=CC=C(OC(=O)OC2=CC=C(C=C2)[N](=O)=O)C2=C1C=CC=N2
C21H17N3O5
CN(CC#C)CC1=CC=C(OC(=O)OC2=CC=C(C=C2)N(=O)=O)C2=C1C=CC=N2
null
5-{[methyl(prop-2-yn-1-yl)amino]methyl}quinolin-8-yl 4-nitrophenyl carbonate
null
null
null
InChI=1S/C16H22O2/c17-16(14-7-3-1-4-8-14)11-12-18-15(13-16)9-5-2-6-10-15/h1,3-4,7-8,17H,2,5-6,9-13H2
BHAXBPVJOXHIFW-UHFFFAOYSA-N
OC1(CCOC2(CCCCC2)C1)C1=CC=CC=C1
C16H22O2
OC1(CCOC2(CCCCC2)C1)C1=CC=CC=C1
null
4-phenyl-1-oxaspiro[5.5]undecan-4-ol
null
null
null
InChI=1S/C16H19BrF2N4O/c1-20-23(9-5-7-11-6-3-4-8-13(11)17)16(24)12-10-22(2)21-14(12)15(18)19/h3-4,6,8,10,15,20H,5,7,9H2,1-2H3
BHAXUVSDSNQCNH-UHFFFAOYSA-N
CNN(CCCC1=C(Br)C=CC=C1)C(=O)C1=CN(C)N=C1C(F)F
C16H19BrF2N4O
null
null
N-[3-(2-bromophenyl)propyl]-3-(difluoromethyl)-N',1-dimethyl-1H-pyrazole-4-carbohydrazide
null
null
null
InChI=1S/C21H16O8/c1-9-5-7-14(27-10(2)22)18-16(9)20(26)17-13(19(18)25)6-8-15(28-11(3)23)21(17)29-12(4)24/h5-8H,1-4H3
BHAZNSAGLHRHHU-UHFFFAOYSA-N
CC(=O)OC1=CC=C2C(=O)C3=C(OC(C)=O)C=CC(C)=C3C(=O)C2=C1OC(C)=O
C21H16O8
null
null
2,5-bis(acetyloxy)-8-methyl-9,10-dioxo-9,10-dihydroanthracen-1-yl acetate
null
null
null
InChI=1S/C33H29F4N5O4/c1-4-22-17-24(14-15-29(22)45-20-27-28(12-7-13-30(27)44-3)42-32(43)41(2)39-40-42)31(23-9-6-10-25(18-23)33(35,36)37)38-46-19-21-8-5-11-26(34)16-21/h5-18H,4,19-20H2,1-3H3
BHBBAYLHINHNDG-UHFFFAOYSA-N
CCC1=C(OCC2=C(C=CC=C2OC)N2N=NN(C)C2=O)C=CC(=C1)C(=NOCC1=CC(F)=CC=C1)C1=CC(=CC=C1)C(F)(F)F
C33H29F4N5O4
null
null
1-(2-{[2-ethyl-4-({[(3-fluorophenyl)methoxy]imino}[3-(trifluoromethyl)phenyl]methyl)phenoxy]methyl}-3-methoxyphenyl)-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C23H27Cl2NS2/c1-5-7-21(16(2)3)28-23(26-19-9-6-8-17(4)14-19)12-13-27-22-15-18(24)10-11-20(22)25/h6,8-16,21H,5,7H2,1-4H3/b13-12-,26-23?
BHBCKFHCEWRMQR-YTYACIFCSA-N
CCCC(SC(\C=C/SC1=C(Cl)C=CC(Cl)=C1)=NC1=CC(C)=CC=C1)C(C)C
C23H27Cl2NS2
null
null
(2Z)-3-[(2,5-dichlorophenyl)sulfanyl]-1-[(2-methylhexan-3-yl)sulfanyl]-N-(3-methylphenyl)prop-2-en-1-imine
null
null
null
InChI=1S/C22H14ClF4N5O4S/c1-10(23)20(34)37(35)18-13(22(25,26)27)4-3-12(17(18)24)19(33)30-21-32-31-16(36-21)9-11-2-5-14-15(8-11)29-7-6-28-14/h2-8,10H,9H2,1H3,(H,30,32,33)
BHBDXXBEUKSZAM-UHFFFAOYSA-N
CC(Cl)C(=O)[S](=O)C1=C(C=CC(C(=O)NC2=NN=C(CC3=CC4=C(C=C3)N=CC=N4)O2)=C1F)C(F)(F)F
C22H14ClF4N5O4S
null
null
3-(2-chloro-1-oxopropanesulfinyl)-2-fluoro-N-{5-[(quinoxalin-6-yl)methyl]-1,3,4-oxadiazol-2-yl}-4-(trifluoromethyl)benzamide
null
null
null
InChI=1S/C21H25N9O4/c1-5-28(2)12-18(31)29(3)13-6-9-17(23-11-13)24-21(33)20-25-26-27-30(20)16-8-7-14(34-4)10-15(16)19(22)32/h6-11H,5,12H2,1-4H3,(H2,22,32)(H,23,24,33)
BHBGIIXQZYLSQY-UHFFFAOYSA-N
CCN(C)CC(=O)N(C)C1=CC=C(NC(=O)C2=NN=NN2C2=C(C=C(OC)C=C2)C(N)=O)N=C1
C21H25N9O4
CCN(C)CC(=O)N(C)C1=CC=C(NC(=O)C2=NN=NN2C2=C(C=C(OC)C=C2)C(N)=O)N=C1
null
1-(2-carbamoyl-4-methoxyphenyl)-N-(5-{2-[ethyl(methyl)amino]-N-methylacetamido}pyridin-2-yl)-1H-1,2,3,4-tetrazole-5-carboxamide
null
null
null
InChI=1S/C15H17N3/c1-2-6-13(7-3-1)17-14-10-15(12-16-11-14)18-8-4-5-9-18/h1-3,6-7,10-12,17H,4-5,8-9H2
BHBGRHYBYRUULX-UHFFFAOYSA-N
C1CCN(C1)C1=CN=CC(NC2=CC=CC=C2)=C1
C15H17N3
C1CCN(C1)C1=CN=CC(NC2=CC=CC=C2)=C1
null
N-phenyl-5-(pyrrolidin-1-yl)pyridin-3-amine
null
null
null
InChI=1S/C22H20BrClN2O5S/c1-31-22(17-4-8-19(24)9-5-17)15-25(14-16-2-6-18(23)7-3-16)32(29,30)21-12-10-20(11-13-21)26(27)28/h2-13,22H,14-15H2,1H3
BHBJNHALKNVTNT-UHFFFAOYSA-N
COC(CN(CC1=CC=C(Br)C=C1)[S](=O)(=O)C1=CC=C(C=C1)[N](=O)=O)C1=CC=C(Cl)C=C1
C22H20BrClN2O5S
null
null
N-[(4-bromophenyl)methyl]-N-[2-(4-chlorophenyl)-2-methoxyethyl]-4-nitrobenzene-1-sulfonamide
null
null
null
InChI=1S/C39H45ClN8/c40-34-23-27(33-17-8-7-10-29(33)24-47(30-12-3-1-4-13-30)31-14-5-2-6-15-31)18-19-36(34)46-21-20-35-37(25-46)48(26-42-35)32-16-9-11-28(22-32)38-43-39(41)45-44-38/h7-11,16-19,22-23,26,30-31H,1-6,12-15,20-21,24-25H2,(H3,41,43,44,45)
BHBJPJOHPZLINR-UHFFFAOYSA-N
NC1=NN=C(N1)C1=CC=CC(=C1)N1C=NC2=C1CN(CC2)C1=C(Cl)C=C(C=C1)C1=C(CN(C2CCCCC2)C2CCCCC2)C=CC=C1
C39H45ClN8
null
null
5-[3-(5-{3-chloro-2'-[(dicyclohexylamino)methyl]-[1,1'-biphenyl]-4-yl}-3H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-3-yl)phenyl]-4H-1,2,4-triazol-3-amine
null
null
null
InChI=1S/C33H36F6O7/c1-20(45-27(41)30(43-5,32(34,35)36)22-13-9-7-10-14-22)17-18-24-21(2)26(40)25(19-29(24,3)4)46-28(42)31(44-6,33(37,38)39)23-15-11-8-12-16-23/h7-18,20,25-26,40H,19H2,1-6H3/b18-17+/t20-,25+,26-,30+,31+/m1/s1
BHBLIYJOINXXJO-IULWCXPASA-N
CO[C@](C(=O)O[C@H](C)\C=C\C1=C(C)[C@@H](O)[C@H](CC1(C)C)OC(=O)[C@@](OC)(C1=CC=CC=C1)C(F)(F)F)(C1=CC=CC=C1)C(F)(F)F
C33H36F6O7
null
null
(2R,3E)-4-[(3R,4S)-3-hydroxy-2,6,6-trimethyl-4-{[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxy}cyclohex-1-en-1-yl]but-3-en-2-yl (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
null
null
null
InChI=1S/C51H90N14O17/c1-9-26(6)40(49(79)60-32(15-19-38(56)69)46(76)65-41(28(8)66)50(80)61-33(51(81)82)16-20-39(70)71)64-45(75)31(14-18-37(55)68)59-47(77)34(22-24(2)3)63-48(78)35(23-25(4)5)62-44(74)30(13-17-36(54)67)58-42(72)27(7)57-43(73)29(53)12-10-11-21-52/h24-35,40-41,66H,9-23,52-53H2,1-8H3,(H2,54,67)(H2,55,68)(H2,...
BHBMGIULVWVAQC-WKYSAUAXSA-N
CC[C@H](C)[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@@H](N)CCCCN)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCC(O)=O)C(O)=O
C51H90N14O17
null
null
(2S)-2-[(2S,3R)-2-[(2S)-4-carbamoyl-2-[(2S,3S)-2-[(2S)-4-carbamoyl-2-[(2S)-2-[(2S)-2-[(2S)-4-carbamoyl-2-[(2S)-2-[(2S)-2,6-diaminohexanamido]propanamido]butanamido]-4-methylpentanamido]-4-methylpentanamido]butanamido]-3-methylpentanamido]butanamido]-3-hydroxybutanamido]pentanedioic acid
null
null
null
InChI=1S/C25H24ClF2N5O4S/c1-4-35-22-23(38-5-2)37-21(29-22)14-9-10-20(18(26)11-14)36-13-16-15(17-12-25(17,27)28)7-6-8-19(16)33-24(34)32(3)30-31-33/h6-11,17H,4-5,12-13H2,1-3H3
BHBNWUIEFVURSS-UHFFFAOYSA-N
CCOC1=C(OC(=N1)C1=CC(Cl)=C(OCC2=C(C=CC=C2N2N=NN(C)C2=O)C2CC2(F)F)C=C1)SCC
C25H24ClF2N5O4S
null
null
1-[2-({2-chloro-4-[4-ethoxy-5-(ethylsulfanyl)-1,3-oxazol-2-yl]phenoxy}methyl)-3-(2,2-difluorocyclopropyl)phenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C55H69N5O2/c1-3-5-7-9-11-13-15-17-19-21-35-61-48-37-43(38-49(41-48)62-36-22-20-18-16-14-12-10-8-6-4-2)55-52-29-25-46(59-52)39-44-23-27-50(57-44)54(42-31-33-56-34-32-42)51-28-24-45(58-51)40-47-26-30-53(55)60-47/h23-34,37-41,57,60H,3-22,35-36H2,1-2H3/b44-39-,45-40-,46-39?,47-40?,54-50-,54-51?,55-52-,55-53?
BHBPLHSIWUSLOZ-HMAIHDGHSA-N
CCCCCCCCCCCCOC1=CC(=CC(OCCCCCCCCCCCC)=C1)C1=C2\C=CC(\C=C3/N\C(\C=C3)=C(/C3=N/C(/C=C3)=C\C3=CC=C\1N3)C1=CC=NC=C1)=N2
C55H69N5O2
null
null
2-[3,5-bis(dodecyloxy)phenyl]-12-(pyridin-4-yl)-21,22,23,24-tetraazapentacyclo[16.2.1.1³,⁶.1⁸,¹¹.1¹³,¹⁶]tetracosa-1,3,5,7,9,11(23),12,14,16,18(21),19-undecaene
null
null
null
InChI=1S/C44H30N2/c1-4-14-31(15-5-1)32-26-28-35(29-27-32)45(33-16-6-2-7-17-33)42-24-12-21-36-38-22-13-25-43-44(38)40(30-39(36)42)37-20-10-11-23-41(37)46(43)34-18-8-3-9-19-34/h1-30H
BHBXNFLNPSEMRR-UHFFFAOYSA-N
C1=CC=C(C=C1)N(C1=CC=C(C=C1)C1=CC=CC=C1)C1=CC=CC2=C3C=CC=C4N(C5=CC=CC=C5)C5=CC=CC=C5C(C=C12)=C34
C44H30N2
null
null
N-{[1,1'-biphenyl]-4-yl}-N,8-diphenyl-8-azapentacyclo[11.7.1.0²,⁷.0⁹,²¹.0¹⁴,¹⁹]henicosa-1(21),2,4,6,9,11,13,15,17,19-decaen-18-amine
null
null
null
InChI=1S/C24H17ClN4O5/c1-33-22-20(34-24(32)15-9-4-2-5-10-15)19(21(30)27-18-14-8-13-17(25)26-18)23(31)29(28-22)16-11-6-3-7-12-16/h2-14H,1H3,(H,26,27,30)
BHBZSSJOYBCWIE-UHFFFAOYSA-N
COC1=NN(C2=CC=CC=C2)C(=O)C(C(=O)NC2=CC=CC(Cl)=N2)=C1OC(=O)C1=CC=CC=C1
C24H17ClN4O5
null
null
5-[(6-chloropyridin-2-yl)carbamoyl]-3-methoxy-6-oxo-1-phenyl-1,6-dihydropyridazin-4-yl benzoate
null
null
null
InChI=1S/C23H21N5O3.ClH/c1-23(2)17-5-3-4-6-20(17)27(11-12-29)21(23)10-7-15(14-24)22-25-18-9-8-16(28(30)31)13-19(18)26-22;/h3-10,13,29H,11-12H2,1-2H3,(H,25,26);1H
BHCCPJBGKXSJJU-UHFFFAOYSA-N
Cl.CC1(C)C(=CC=C(C#N)C2=NC3=CC=C(C=C3N2)[N](=O)=O)N(CCO)C2=CC=CC=C12
C23H22ClN5O3
null
null
4-[1-(2-hydroxyethyl)-3,3-dimethyl-2,3-dihydro-1H-indol-2-ylidene]-2-(6-nitro-1H-1,3-benzodiazol-2-yl)but-2-enenitrile hydrochloride
null
null
null
InChI=1S/C19H21N3/c1-20(2)16-11-9-15(10-12-16)19-21-13-5-6-14-22(19)18-8-4-3-7-17(18)21/h3-12,19H,13-14H2,1-2H3
BHCIFZANEHJFKE-UHFFFAOYSA-N
CN(C)C1=CC=C(C=C1)C1N2CC=CCN1C1=CC=CC=C21
C19H21N3
CN(C)C1=CC=C(C=C1)C1N2CC=CCN1C1=CC=CC=C21
null
4-{1,8-diazatricyclo[6.4.1.0²,⁷]trideca-2,4,6,10-tetraen-13-yl}-N,N-dimethylaniline
null
null
null
InChI=1S/C25H27ClN4O4S/c1-5-8-16-9-7-10-20(30-25(31)29(3)27-28-30)18(16)14-34-21-12-11-17(13-22(21)32-4)19-15-35-24(26)23(19)33-6-2/h7,9-13,15H,5-6,8,14H2,1-4H3
BHCJABVHWKUVFA-UHFFFAOYSA-N
CCCC1=CC=CC(N2N=NN(C)C2=O)=C1COC1=C(OC)C=C(C=C1)C1=CSC(Cl)=C1OCC
C25H27ClN4O4S
null
null
1-(2-{[4-(5-chloro-4-ethoxythiophen-3-yl)-2-methoxyphenoxy]methyl}-3-propylphenyl)-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C30H27FN8O4/c1-41-10-9-38-26-12-20(29(40)42-2)5-6-24(26)34-28(38)17-37-14-22-15-39(36-25(22)16-37)27-7-8-33-30(35-27)43-18-21-4-3-19(13-32)11-23(21)31/h3-8,11-12,15H,9-10,14,16-18H2,1-2H3
BHCNRQYMFIJFAR-UHFFFAOYSA-N
COCCN1C2=C(C=CC(=C2)C(=O)OC)N=C1CN3CC4=CN(N=C4C3)C5=NC(=NC=C5)OCC6=C(C=C(C=C6)C#N)F
C30H27FN8O4
COCCN1C2=C(C=CC(=C2)C(=O)OC)N=C1CN3CC4=CN(N=C4C3)C5=NC(=NC=C5)OCC6=C(C=C(C=C6)C#N)F
methyl 2-[[2-[2-[(4-cyano-2-fluorophenyl)methoxy]pyrimidin-4-yl]-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate
methyl 2-[(2-{2-[(4-cyano-2-fluorophenyl)methoxy]pyrimidin-4-yl}-2H,4H,5H,6H-pyrrolo[3,4-c]pyrazol-5-yl)methyl]-1-(2-methoxyethyl)-1H-1,3-benzodiazole-6-carboxylate
null
null
null
InChI=1S/C21H21ClN6O4S/c1-14-13-26(2)33(30,31)28(14)19-11-15(7-9-23-19)18-8-10-24-20(25-18)27(21(29)32-3)17-6-4-5-16(22)12-17/h4-12,14H,13H2,1-3H3
BHCQJGOLRZROOU-UHFFFAOYSA-N
COC(=O)N(C1=CC(Cl)=CC=C1)C1=NC=CC(=N1)C1=CC=NC(=C1)N1C(C)CN(C)[S]1(=O)=O
C21H21ClN6O4S
null
null
methyl N-(3-chlorophenyl)-N-{4-[2-(3,5-dimethyl-1,1-dioxo-1λ⁶,2,5-thiadiazolidin-2-yl)pyridin-4-yl]pyrimidin-2-yl}carbamate
null
null
null
InChI=1S/C25H20O/c1-2-26-25(19-11-4-3-5-12-19)23-15-9-8-14-21(23)22-17-16-18-10-6-7-13-20(18)24(22)25/h3-17H,2H2,1H3
BHCRRAWRYFWEPB-UHFFFAOYSA-N
CCOC1(C2=CC=CC=C2C2=CC=C3C=CC=CC3=C12)C1=CC=CC=C1
C25H20O
null
null
{11-ethoxy-11H-benzo[a]fluoren-11-yl}benzene
null
null
null
InChI=1S/C21H17Cl2F2N3O/c1-20(24,25)21(9-8-12-2-4-13(22)5-3-12)15-6-7-17(29)27-19(15)28-18-16(21)10-14(23)11-26-18/h2-7,10-11H,8-9H2,1H3,(H2,26,27,28,29)
BHCTUTMRIGWJGK-UHFFFAOYSA-N
CC(F)(F)C1(CCC2=CC=C(Cl)C=C2)C2=CC(Cl)=CN=C2NC2=C1C=CC(=O)N2
C21H17Cl2F2N3O
null
null
7-chloro-5-[2-(4-chlorophenyl)ethyl]-5-(1,1-difluoroethyl)-1H,2H,5H,10H-pyrido[2,3-b]1,8-naphthyridin-2-one
null
null
null
InChI=1S/C24H26Cl2NO3P/c1-3-29-31(28,30-4-2)24(19-10-12-20(25)13-11-19)23(18-8-6-5-7-9-18)27-22-16-14-21(26)15-17-22/h5-17,23-24,27H,3-4H2,1-2H3
BHCVNFXBKWFNQP-UHFFFAOYSA-N
CCO[P](=O)(OCC)C(C(NC1=CC=C(Cl)C=C1)C1=CC=CC=C1)C1=CC=C(Cl)C=C1
C24H26Cl2NO3P
CCOP(=O)(OCC)C(C(NC1=CC=C(Cl)C=C1)C1=CC=CC=C1)C1=CC=C(Cl)C=C1
null
diethyl [1-(4-chlorophenyl)-2-[(4-chlorophenyl)amino]-2-phenylethyl]phosphonate
null
null
null