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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/C30H32O4/c1-32-22-12-10-21(11-13-22)28-33-19-29(18-31,20-34-28)16-17-30-15-14-23(24-6-2-4-8-26(24)30)25-7-3-5-9-27(25)30/h2-13,23,28,31H,14-20H2,1H3
BMXAFPAEMYGTRT-UHFFFAOYSA-N
COC1=CC=C(C=C1)C2OCC(CO2)(CCC34CCC(C5=CC=CC=C53)C6=CC=CC=C46)CO
C30H32O4
COC1=CC=C(C=C1)C2OCC(CO2)(CCC34CCC(C5=CC=CC=C53)C6=CC=CC=C46)CO
[2-(4-methoxyphenyl)-5-[2-(1-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl)ethyl]-1,3-dioxan-5-yl]methanol
[2-(4-methoxyphenyl)-5-(2-{tetracyclo[6.6.2.0²,⁷.0⁹,¹⁴]hexadeca-2,4,6,9,11,13-hexaen-1-yl}ethyl)-1,3-dioxan-5-yl]methanol
null
null
null
InChI=1S/C23H27N5O2S/c1-3-21(29)27-10-8-17(14-27)30-22-18-9-11-28(16-6-4-5-7-16)19(18)12-20(25-22)26-23-24-13-15(2)31-23/h3,9,11-13,16-17H,1,4-8,10,14H2,2H3,(H,24,25,26)/t17-/m0/s1
BMXAIWAVAHYYBZ-KRWDZBQOSA-N
CC1=CN=C(S1)NC2=NC(=C3C=CN(C3=C2)C4CCCC4)O[C@H]5CCN(C5)C(=O)C=C
C23H27N5O2S
CC1=CN=C(S1)NC2=NC(=C3C=CN(C3=C2)C4CCCC4)OC5CCN(C5)C(=O)C=C
1-[(3S)-3-[1-cyclopentyl-6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrrolo[3,2-c]pyridin-4-yl]oxypyrrolidin-1-yl]prop-2-en-1-one
1-[(3S)-3-({1-cyclopentyl-6-[(5-methyl-1,3-thiazol-2-yl)amino]-1H-pyrrolo[3,2-c]pyridin-4-yl}oxy)pyrrolidin-1-yl]prop-2-en-1-one
null
null
null
InChI=1S/C10H8N2O3/c1-15-10(14)6-2-3-7-8(4-6)12-9(13)5-11-7/h2-5H,1H3,(H,12,13)
BMXAKBGJTPEFBJ-UHFFFAOYSA-N
COC(=O)C1=CC2=C(C=C1)N=CC(=O)N2
C10H8N2O3
COC(=O)C1=CC2=C(C=C1)N=CC(=O)N2
methyl 3-oxo-4H-quinoxaline-6-carboxylate
methyl 3-oxo-3,4-dihydroquinoxaline-6-carboxylate
null
{"jp":1,"wo":1,"cn":1,"ep":1,"us":1}
null
InChI=1S/C10H18N6OS/c1-4-11-7-13-8(16-10(18)12-5-2)15-9(14-7)17-6-3/h4-6H2,1-3H3,(H3,11,12,13,14,15,16,18)
BMXBGILFVFVFDD-UHFFFAOYSA-N
CCNC(=S)NC1=NC(OCC)=NC(NCC)=N1
C10H18N6OS
CCNC(=S)NC1=NC(OCC)=NC(NCC)=N1
1-[4-ethoxy-6-(ethylamino)-1,3,5-triazin-2-yl]-3-ethylthiourea
1-[4-ethoxy-6-(ethylamino)-1,3,5-triazin-2-yl]-3-ethylthiourea
{"alternativeParents":["CHEMONTID:0003080","CHEMONTID:0000128","CHEMONTID:0004144","CHEMONTID:0001209","CHEMONTID:0004139","CHEMONTID:0004150","CHEMONTID:0002449"],"directParent":"CHEMONTID:0004638","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecularFramework":"Aromatic heteromonocyclic compounds","subclass...
null
null
InChI=1S/C29H25F3N2O2/c1-36-23-12-10-19-11-13-25-24(26(19)17-23)14-15-34(28(25)20-6-3-2-4-7-20)18-27(35)33-22-9-5-8-21(16-22)29(30,31)32/h2-13,16-17,28H,14-15,18H2,1H3,(H,33,35)
BMXHYIPZLCBXBS-UHFFFAOYSA-N
COC1=CC2=C3CCN(CC(=O)NC4=CC(=CC=C4)C(F)(F)F)C(C4=CC=CC=C4)C3=CC=C2C=C1
C29H25F3N2O2
COC1=CC2=C3CCN(CC(=O)NC4=CC(=CC=C4)C(F)(F)F)C(C4=CC=CC=C4)C3=CC=C2C=C1
null
2-{9-methoxy-4-phenyl-1H,2H,3H,4H-benzo[f]isoquinolin-3-yl}-N-[3-(trifluoromethyl)phenyl]acetamide
null
null
null
InChI=1S/C16H9F3N6O3S/c1-29(26,27)10-7-22-15(23-8-10)28-12-4-9(5-20)6-21-14(12)11-2-3-13(25-24-11)16(17,18)19/h2-4,6-8H,1H3
BMXLAXOZNOKGSM-UHFFFAOYSA-N
C[S](=O)(=O)C1=CN=C(OC2=C(N=CC(=C2)C#N)C2=CC=C(N=N2)C(F)(F)F)N=C1
C16H9F3N6O3S
CS(=O)(=O)C1=CN=C(OC2=C(N=CC(=C2)C#N)C2=CC=C(N=N2)C(F)(F)F)N=C1
null
5-[(5-methanesulfonylpyrimidin-2-yl)oxy]-6-[6-(trifluoromethyl)pyridazin-3-yl]pyridine-3-carbonitrile
null
null
null
InChI=1S/C25H21NO3/c1-16(27)25-20-15-9-8-14-19(20)23(28-25)24-21(25)22(17-10-4-2-5-11-17)26(29-24)18-12-6-3-7-13-18/h2-15,21-24H,1H3/t21-,22-,23-,24+,25+/m0/s1
BMXLCPHVJRWEQO-AMGAHSPLSA-N
[H][C@]12O[C@](C(C)=O)(C3=CC=CC=C13)[C@@]1([H])[C@@H](N(O[C@@]21[H])C1=CC=CC=C1)C1=CC=CC=C1
C25H21NO3
null
null
1-[(1S,8S,9R,12R,13S)-11,12-diphenyl-10,14-dioxa-11-azatetracyclo[6.5.1.0²,⁷.0⁹,¹³]tetradeca-2,4,6-trien-1-yl]ethan-1-one
null
null
null
InChI=1S/C17H13ClF2N2O2/c1-9-15(20)5-10(8-22-9)12(7-21)11(6-16(23)24)17-13(18)3-2-4-14(17)19/h2-5,8,11-12H,6H2,1H3,(H,23,24)/t11-,12+/m0/s1
BMXSCLKEUZFBBN-NWDGAFQWSA-N
CC1=NC=C(C=C1F)[C@@H](C#N)[C@H](CC(O)=O)C1=C(Cl)C=CC=C1F
C17H13ClF2N2O2
null
null
(3S,4S)-3-(2-chloro-6-fluorophenyl)-4-cyano-4-(5-fluoro-6-methylpyridin-3-yl)butanoic acid
null
null
null
InChI=1S/C13H20O3/c1-10-4-2-5-11(14)12(10)6-3-7-13(12)15-8-9-16-13/h10H,2-9H2,1H3/t10-,12-/m1/s1
BMXUTGZMEWYQFW-DWEIKOLQSA-N
C[C@@H]1CCCC(=O)[C@@]11CCCC11OCCO1
C13H20O3
CC1CCCC(=O)C11CCCC11OCCO1
(6R,11R)-11-methyl-1,4-dioxadispiro[4.0.5^{6}.3^{5}]tetradecan-7-one
(6R,11R)-11-methyl-1,4-dioxadispiro[4.0.5⁶.3⁵]tetradecan-7-one
{"alternativeParents":["CHEMONTID:0001316","CHEMONTID:0000118","CHEMONTID:0004140","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0000124"],"directParent":"CHEMONTID:0004472","intermediateNodes":["CHEMONTID:0001656"],"kingdom":"CHEMONTID:0000000","molecularFramework":"Aliphatic heteropolycyclic compounds","subclass...
null
null
InChI=1S/C14H11BrClN5O3S/c1-7-3-8(2)18-13(16)12(7)25(23,24)20-14(22)9-5-21-6-10(15)17-4-11(21)19-9/h3-6H,1-2H3,(H,20,22)
BMXVZBACOJICSR-UHFFFAOYSA-N
CC1=NC(Cl)=C(C(C)=C1)[S](=O)(=O)NC(=O)C1=CN2C=C(Br)N=CC2=N1
C14H11BrClN5O3S
null
null
6-bromo-N-[(2-chloro-4,6-dimethylpyridin-3-yl)sulfonyl]imidazo[1,2-a]pyrazine-2-carboxamide
null
null
null
InChI=1S/C23H22N2O/c1-26-22-16-14-19(15-17-22)9-8-18-25(21-12-6-3-7-13-21)23(24)20-10-4-2-5-11-20/h2-17,24H,18H2,1H3/b9-8+,24-23?
BMYABSFNKFRHIC-FYOYHUBKSA-N
COC1=CC=C(\C=C\CN(C(=N)C2=CC=CC=C2)C2=CC=CC=C2)C=C1
C23H22N2O
null
null
N-[(2E)-3-(4-methoxyphenyl)prop-2-en-1-yl]-N-phenylbenzenecarboximidamide
null
null
null
InChI=1S/C22H19F2N5O4S/c1-28-22(30)29(27-26-28)20-5-3-4-17(21(23)24)18(20)13-33-15-10-11-25-19(12-15)14-6-8-16(9-7-14)34(2,31)32/h3-12,21H,13H2,1-2H3
BMYGBSBVRGHBQX-UHFFFAOYSA-N
CN1N=NN(C1=O)C1=C(COC2=CC=NC(=C2)C2=CC=C(C=C2)[S](C)(=O)=O)C(=CC=C1)C(F)F
C22H19F2N5O4S
null
null
1-[3-(difluoromethyl)-2-({[2-(4-methanesulfonylphenyl)pyridin-4-yl]oxy}methyl)phenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C21H16Cl2F3N5O3/c1-3-4-18(33)29-31(12(2)32)16-5-6-27-17(10-16)30-11-20(21(24,25)26,28-19(30)34)13-7-14(22)9-15(23)8-13/h1,5-10H,4,11H2,2H3,(H,28,34)(H,29,33)
BMYHCCCGKUQQCU-UHFFFAOYSA-N
CC(=O)N(NC(=O)CC#C)C1=CC=NC(=C1)N1CC(NC1=O)(C1=CC(Cl)=CC(Cl)=C1)C(F)(F)F
C21H16Cl2F3N5O3
null
null
N'-(but-3-ynoyl)-N-{2-[4-(3,5-dichlorophenyl)-2-oxo-4-(trifluoromethyl)imidazolidin-1-yl]pyridin-4-yl}acetohydrazide
null
null
null
InChI=1S/C19H18F3N3O/c1-3-25-17(11-13-6-4-8-15(10-13)19(20,21)22)23-18(24-25)14-7-5-9-16(12-14)26-2/h4-10,12H,3,11H2,1-2H3
BMYJNYQYUCKALF-UHFFFAOYSA-N
CCN1N=C(N=C1CC1=CC(=CC=C1)C(F)(F)F)C1=CC(OC)=CC=C1
C19H18F3N3O
null
null
1-ethyl-3-(3-methoxyphenyl)-5-{[3-(trifluoromethyl)phenyl]methyl}-1H-1,2,4-triazole
null
null
null
InChI=1S/C16H13ClF6N2O/c1-2-5-26-13-8-24-7-12(18)14(13)25-9-3-4-10(11(17)6-9)15(19,20)16(21,22)23/h3-4,6-8H,2,5H2,1H3,(H,24,25)
BMYKWHGESIGRBI-UHFFFAOYSA-N
CCCOC1=CN=CC(F)=C1NC1=CC(Cl)=C(C=C1)C(F)(F)C(F)(F)F
C16H13ClF6N2O
null
null
N-[3-chloro-4-(1,1,2,2,2-pentafluoroethyl)phenyl]-3-fluoro-5-propoxypyridin-4-amine
null
null
null
InChI=1S/C11H16O4/c1-4-9-5-10(14-7(2)12)11(6-9)15-8(3)13/h4,9-11H,1,5-6H2,2-3H3/t9?,10-,11+
BMYLWRNJNGXLGD-FGWVZKOKSA-N
CC(=O)O[C@@H]1CC(C[C@@H]1OC(C)=O)C=C
C11H16O4
null
null
(1S,2R)-2-(acetyloxy)-4-ethenylcyclopentyl acetate
null
null
null
InChI=1S/C62H105N25O20/c1-27(2)21-39(47(63)95)83-50(98)31(7)78-56(104)41(23-44(91)92)86-59(107)46(28(3)4)87-58(106)40(22-34-25-70-26-74-34)84-51(99)32(8)76-52(100)35(13-10-18-71-60(64)65)80-48(96)29(5)75-53(101)36(14-11-19-72-61(66)67)82-57(105)42(24-45(93)94)85-55(103)37(15-12-20-73-62(68)69)81-49(97)30(6)77-54(102)38...
BMYMAOUUGFPPNC-MSLULRIWSA-N
CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CC(O)=O)NC(=O)[C@@H](NC(=O)[C@H](CC1=CN=CN1)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](C)NC(=O)[C@H](CCC(O)=O)NC(C)=O)C(C)C)C(N)=O
C62H105N25O20
null
null
(4S)-4-{[(1S)-1-{[(1S)-4-carbamimidamido-1-{[(1S)-1-{[(1S)-4-carbamimidamido-1-{[(1S)-1-{[(1S)-4-carbamimidamido-1-{[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-1-carbamoyl-3-methylbutyl]carbamoyl}ethyl]carbamoyl}-2-carboxyethyl]carbamoyl}-2-methylpropyl]carbamoyl}-2-(1H-imidazol-5-yl)ethyl]carbamoyl}ethyl]carbam...
null
null
null
InChI=1S/C15H18N4O3S/c1-2-22-14(21)11-7-10(8-16-9-11)13-17-18-15(23-13)19-5-3-12(20)4-6-19/h7-9,12,20H,2-6H2,1H3
BMYOKNYXWDIJBK-UHFFFAOYSA-N
CCOC(=O)C1=CN=CC(=C1)C2=NN=C(S2)N3CCC(CC3)O
C15H18N4O3S
CCOC(=O)C1=CN=CC(=C1)C2=NN=C(S2)N3CCC(CC3)O
ethyl 5-[5-(4-hydroxypiperidin-1-yl)-1,3,4-thiadiazol-2-yl]pyridine-3-carboxylate
ethyl 5-[5-(4-hydroxypiperidin-1-yl)-1,3,4-thiadiazol-2-yl]pyridine-3-carboxylate
null
{"ca":1,"ep":1,"us":1,"wo":1}
null
InChI=1S/C22H22F4N2O4S/c1-6-9-28-20(29)15(14-13-11(4)7-8-12(5)17(13)33-19(14)23)16(18(27-28)22(24,25)26)32-21(30)31-10(2)3/h7-8,10H,6,9H2,1-5H3
BMYPISUCCFIITE-UHFFFAOYSA-N
CCCN1N=C(C(OC(=O)OC(C)C)=C(C2=C(F)SC3=C(C)C=CC(C)=C23)C1=O)C(F)(F)F
C22H22F4N2O4S
null
null
5-(2-fluoro-4,7-dimethyl-1-benzothiophen-3-yl)-6-oxo-1-propyl-3-(trifluoromethyl)-1,6-dihydropyridazin-4-yl propan-2-yl carbonate
null
null
null
InChI=1S/C27H26F9NO5/c1-14-18-11-23(3,21(39)41-4)37(12-19(18)15(2)20(14)38)22(40)42-13-17-7-5-16(6-8-17)9-10-24(28,29)25(30,31)26(32,33)27(34,35)36/h5-8,11,14H,9-10,12-13H2,1-4H3/t14-,23+/m1/s1
BMYPZAFVINRNHA-DVAAKJAISA-N
COC(=O)[C@]1(C)C=C2[C@@H](C)C(=O)C(C)=C2CN1C(=O)OCC1=CC=C(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C=C1
C27H26F9NO5
COC(=O)C1(C)C=C2C(C)C(=O)C(C)=C2CN1C(=O)OCC1=CC=C(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C=C1
null
3-methyl 2-[4-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)phenyl]methyl (3S,5R)-3,5,7-trimethyl-6-oxo-1H,2H,3H,5H,6H-cyclopenta[c]pyridine-2,3-dicarboxylate
null
null
null
InChI=1S/C5H3BrF3NO/c6-1-3-2-10-4(11-3)5(7,8)9/h2H,1H2
BMYSBHJBURHZTL-UHFFFAOYSA-N
C1=C(OC(=N1)C(F)(F)F)CBr
C5H3BrF3NO
C1=C(OC(=N1)C(F)(F)F)CBr
5-(bromomethyl)-2-(trifluoromethyl)-1,3-oxazole
5-(bromomethyl)-2-(trifluoromethyl)-1,3-oxazole
{"alternativeParents":["CHEMONTID:0004144","CHEMONTID:0004140","CHEMONTID:0004139","CHEMONTID:0000323","CHEMONTID:0000278","CHEMONTID:0001517","CHEMONTID:0001515","CHEMONTID:0004150","CHEMONTID:0001027","CHEMONTID:0001025"],"directParent":"CHEMONTID:0002639","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecul...
{"us":3}
null
InChI=1S/C22H27N3O5/c1-13(2)23-21(27)30-19-10-7-15(22(4,5)6)12-17(19)20(26)24-18-9-8-16(25(28)29)11-14(18)3/h7-13H,1-6H3,(H,23,27)(H,24,26)
BMYWJOCDEBHIAX-UHFFFAOYSA-N
CC(C)NC(=O)OC1=C(C=C(C=C1)C(C)(C)C)C(=O)NC1=C(C)C=C(C=C1)[N](=O)=O
C22H27N3O5
null
null
4-tert-butyl-2-[(2-methyl-4-nitrophenyl)carbamoyl]phenyl N-(propan-2-yl)carbamate
null
null
null
InChI=1S/C54H83N9O13/c1-11-32(9)45(53(74)61-40(24-31(7)8)51(72)59-41(26-34-16-14-13-15-17-34)52(73)63-46(54(75)76)33(10)12-2)62-43(65)28-56-48(69)42(27-44(66)67)60-50(71)39(23-30(5)6)58-49(70)38(22-29(3)4)57-47(68)37(55)25-35-18-20-36(64)21-19-35/h13-21,29-33,37-42,45-46,64H,11-12,22-28,55H2,1-10H3,(H,56,69)(H,57,68)(H...
BMYWZXCSKWFBCK-UHZFHLHYSA-N
CC[C@H](C)[C@H](NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)CC1=CC=C(O)C=C1)[C@@H](C)CC)C(O)=O
C54H83N9O13
null
null
(2S,3S)-2-[(2S)-2-[(2S)-2-[(2S,3S)-2-{2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-amino-3-(4-hydroxyphenyl)propanamido]-4-methylpentanamido]-4-methylpentanamido]-3-carboxypropanamido]acetamido}-3-methylpentanamido]-4-methylpentanamido]-3-phenylpropanamido]-3-methylpentanoic acid
null
null
null
InChI=1S/C21H24BrN5O4/c1-14(2)12-30-16-10-8-15(9-11-16)20(29-4)23-31-13-17-18(22)6-5-7-19(17)27-21(28)26(3)24-25-27/h5-11,14H,12-13H2,1-4H3
BMYXLFHAMOEQGY-UHFFFAOYSA-N
COC(=NOCC1=C(C=CC=C1Br)N1N=NN(C)C1=O)C1=CC=C(OCC(C)C)C=C1
C21H24BrN5O4
null
null
methyl N-{[2-bromo-6-(4-methyl-5-oxo-4,5-dihydro-1H-1,2,3,4-tetrazol-1-yl)phenyl]methoxy}-4-(2-methylpropoxy)benzene-1-carboximidate
null
null
null
InChI=1S/C23H18F2N4O/c24-15-8-9-20(19(25)12-15)27-23(30)21-18(10-11-29-13-26-28-22(21)29)17-7-3-5-14-4-1-2-6-16(14)17/h1-9,12-13,18,21H,10-11H2,(H,27,30)
BMYYWFRGQVCSDD-UHFFFAOYSA-N
FC1=CC(F)=C(NC(=O)C2C(CCN3C=NN=C23)C2=CC=CC3=C2C=CC=C3)C=C1
C23H18F2N4O
null
null
N-(2,4-difluorophenyl)-7-(naphthalen-1-yl)-5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridine-8-carboxamide
null
null
null
InChI=1S/C68H47N/c1-7-24-48(25-8-1)56-36-20-22-41-65(56)69(54-34-17-6-18-35-54)55-43-45-59-58-44-42-49(46-63(58)68(64(59)47-55,52-30-13-4-14-31-52)53-32-15-5-16-33-53)57-38-23-40-62-66(57)60-37-19-21-39-61(60)67(62,50-26-9-2-10-27-50)51-28-11-3-12-29-51/h1-47H
BMYZPHOPHBXCOE-UHFFFAOYSA-N
C1=CC=C(C=C1)N(C1=CC=C2C3=CC=C(C=C3C(C2=C1)(C1=CC=CC=C1)C1=CC=CC=C1)C1=C2C3=CC=CC=C3C(C2=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1)C1=C(C=CC=C1)C1=CC=CC=C1
C68H47N
null
null
N-{[1,1'-biphenyl]-2-yl}-N,9,9,9',9'-pentaphenyl-9H,9'H-[2,4'-bifluoren]-7-amine
null
null
null
InChI=1S/C22H19F3N6O3S/c1-4-6-13-7-5-8-18(31-21(32)30(2)28-29-31)15(13)11-34-20-27-17(12-35-20)19-16(22(23,24)25)9-14(33-3)10-26-19/h4-10,12H,11H2,1-3H3
BMYZVSVOFMOXCB-UHFFFAOYSA-N
COC1=CC(=C(N=C1)C1=CSC(OCC2=C(C=CC=C2C=CC)N2N=NN(C)C2=O)=N1)C(F)(F)F
C22H19F3N6O3S
null
null
1-{2-[({4-[5-methoxy-3-(trifluoromethyl)pyridin-2-yl]-1,3-thiazol-2-yl}oxy)methyl]-3-(prop-1-en-1-yl)phenyl}-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C31H41NO4/c1-19(2)21-16-22-23(32-18-20-12-9-8-10-13-20)17-24-29(3,4)14-11-15-31(24,28(33)34-7)25(22)27-26(21)35-30(5,6)36-27/h8-10,12-13,16,19,23-24,32H,11,14-15,17-18H2,1-7H3/t23?,24-,31+/m0/s1
BMZIGBXJDARJEB-JZYXPYBJSA-N
[H][C@@]12CC(NCC3=CC=CC=C3)C3=C(C4=C(OC(C)(C)O4)C(=C3)C(C)C)[C@]1(CCCC2(C)C)C(=O)OC
C31H41NO4
null
null
methyl (7aS,11aR)-6-(benzylamino)-2,2,8,8-tetramethyl-4-(propan-2-yl)-2H,6H,7H,7aH,8H,9H,10H,11H,11aH-phenanthro[3,4-d][1,3]dioxole-11a-carboxylate
null
null
null
InChI=1S/C20H15N3O2/c1-22-18-12-16(14-8-4-2-5-9-14)20(23(24)25)19(17(18)13-21)15-10-6-3-7-11-15/h2-12,22H,1H3
BMZKIRFFYTYEDD-UHFFFAOYSA-N
CNC1=C(C#N)C(C2=CC=CC=C2)=C(C(=C1)C1=CC=CC=C1)[N](=O)=O
C20H15N3O2
CNC1=C(C#N)C(C2=CC=CC=C2)=C(C(=C1)C1=CC=CC=C1)N(=O)=O
6-(methylamino)-3-nitro-2,4-diphenylbenzonitrile
5-(methylamino)-2-nitro-3-phenyl-[1,1'-biphenyl]-4-carbonitrile
{"alternativeParents":["CHEMONTID:0001892","CHEMONTID:0000036","CHEMONTID:0003924","CHEMONTID:0004612","CHEMONTID:0001530","CHEMONTID:0000284","CHEMONTID:0002458","CHEMONTID:0003633","CHEMONTID:0001508","CHEMONTID:0000362","CHEMONTID:0003610","CHEMONTID:0003865","CHEMONTID:0003940","CHEMONTID:0004150"],"directParent":"...
null
null
InChI=1S/C15H10Cl2N2O3/c16-10-3-1-2-8(4-10)7-18-15-19-12-6-9(14(20)21)5-11(17)13(12)22-15/h1-6H,7H2,(H,18,19)(H,20,21)
BMZLHAGDAGRLGD-UHFFFAOYSA-N
C1=CC(=CC(=C1)Cl)CNC2=NC3=C(O2)C(=CC(=C3)C(=O)O)Cl
C15H10Cl2N2O3
C1=CC(=CC(=C1)Cl)CNC2=NC3=C(O2)C(=CC(=C3)C(=O)O)Cl
7-chloro-2-[(3-chlorophenyl)methylamino]-1,3-benzoxazole-5-carboxylic acid
7-chloro-2-{[(3-chlorophenyl)methyl]amino}-1,3-benzoxazole-5-carboxylic acid
{"alternativeParents":["CHEMONTID:0003102","CHEMONTID:0000302","CHEMONTID:0002673","CHEMONTID:0001099","CHEMONTID:0001030","CHEMONTID:0000083","CHEMONTID:0004144","CHEMONTID:0004140","CHEMONTID:0001205","CHEMONTID:0004139","CHEMONTID:0000323","CHEMONTID:0001516","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:000244...
{"wo":1}
null
InChI=1S/2C4H12N2.Ag.Bi.BrH.7Br/c2*5-3-1-2-4-6;;;;;;;;;;/h2*1-6H2;;;1H;;;;;;;/q;;+1;+3;;7*-1/p+3
BMZROLRTYLDWOL-UHFFFAOYSA-Q
[Br-][Ag+]([Br-])[Br-][Bi+3]([Br-])([Br-])([Br-])([Br-])[Br-].NCCCCN.NCCCCN.[H+].[H+].[H+].[H+]
C8H28AgBiBr8N4
null
null
null
null
null
null
InChI=1S/C24H15F6N5O3S2/c1-2-40(37,38)22-20(34-8-7-13-3-5-15(39-24(28,29)30)9-16(13)21(34)36)33-19-11-32-18(12-35(19)22)17-6-4-14(10-31-17)23(25,26)27/h3-12H,2H2,1H3
BNABDNXHBBKYSJ-UHFFFAOYSA-N
CC[S](=O)(=O)C1=C(N=C2C=NC(=CN12)C1=CC=C(C=N1)C(F)(F)F)N1C=CC2=CC=C(SC(F)(F)F)C=C2C1=O
C24H15F6N5O3S2
null
null
2-[3-(ethanesulfonyl)-6-[5-(trifluoromethyl)pyridin-2-yl]imidazo[1,2-a]pyrazin-2-yl]-7-[(trifluoromethyl)sulfanyl]-1,2-dihydroisoquinolin-1-one
null
null
null
InChI=1S/C38H31N3/c1-37(2)28-18-10-8-16-25(28)27-22-31-34(23-30(27)37)41(33-21-13-11-19-29(33)38(31,3)4)36-39-32-20-12-9-17-26(32)35(40-36)24-14-6-5-7-15-24/h5-23H,1-4H3
BNAHEWVFHILXTH-UHFFFAOYSA-N
CC1(C)C2=CC=CC=C2C2=CC3=C(C=C12)N(C1=NC2=C(C=CC=C2)C(=N1)C1=CC=CC=C1)C1=CC=CC=C1C3(C)C
C38H31N3
null
null
4-phenyl-2-{7,7,13,13-tetramethyl-5H,7H,13H-indeno[1,2-b]acridin-5-yl}quinazoline
null
null
null
InChI=1S/C56H36O/c1-4-18-37(19-5-1)42-24-10-11-25-44(42)51-35-41(36-52-45-26-16-17-31-53(45)57-56(51)52)55-48-29-14-12-27-46(48)54(47-28-13-15-30-49(47)55)40-32-33-43(38-20-6-2-7-21-38)50(34-40)39-22-8-3-9-23-39/h1-36H/i1D,2D,3D,4D,5D,6D,7D,8D,9D,10D,11D,12D,13D,14D,15D,16D,17D,18D,19D,20D,21D,22D,23D,24D,25D,26D,27D,2...
BNAKHKYSKFJKDD-ITVDHXBXSA-N
[2H]C1=C([2H])C([2H])=C(C([2H])=C1[2H])C1=C(C([2H])=C([2H])C([2H])=C1[2H])C1=C2OC3=C([2H])C([2H])=C([2H])C([2H])=C3C2=C([2H])C(=C1[2H])C1=C2C([2H])=C([2H])C([2H])=C([2H])C2=C(C2=C([2H])C(C3=C([2H])C([2H])=C([2H])C([2H])=C3[2H])=C(C([2H])=C2[2H])C2=C([2H])C([2H])=C([2H])C([2H])=C2[2H])C2=C1C([2H])=C([2H])C([2H])=C2[2H]
C56H36O
[2H]C1=C([2H])C([2H])=C(C([2H])=C1[2H])C1=C(C([2H])=C([2H])C([2H])=C1[2H])C1=C2OC3=C([2H])C([2H])=C([2H])C([2H])=C3C2=C([2H])C(=C1[2H])C1=C2C([2H])=C([2H])C([2H])=C([2H])C2=C(C2=C([2H])C(C3=C([2H])C([2H])=C([2H])C([2H])=C3[2H])=C(C([2H])=C2[2H])C2=C([2H])C([2H])=C([2H])C([2H])=C2[2H])C2=C1C([2H])=C([2H])C([2H])=C2[2H]
null
6-[(2',3,3',4,4',5,5',6,6'-²H₉)-[1,1'-biphenyl]-2-yl]-4-(10-{2-[(2,3,4,5,6-²H₅)phenyl](2',3,3',4',5,5',6,6'-²H₈)-[1,1'-biphenyl]-4-yl}(1,2,3,4,5,6,7,8-²H₈)anthracen-9-yl)(²H₆)-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaene
null
null
null
InChI=1S/C16H17NO4/c1-9-10-7-14(20-2)15(21-3)8-11(10)16-12(17(9)19)5-4-6-13(16)18/h7-8H,4-6H2,1-3H3
BNAKHSXMPAZEBR-UHFFFAOYSA-N
COC1=CC2=C(C)[N](=O)=C3CCCC(=O)C3=C2C=C1OC
C16H17NO4
COC1=CC2=C(C)N(=O)=C3CCCC(=O)C3=C2C=C1OC
null
8,9-dimethoxy-6-methyl-1,2,3,4-tetrahydro-5λ⁵-phenanthridine-1,5-dione
null
null
null
InChI=1S/C22H17ClF2N2O4S/c1-11-19(15-6-7-16(24)14(8-9-28)18(15)23)26-22(32-11)27-20(29)13-4-2-12(3-5-13)10-17(25)21(30)31/h2-7,10,28H,8-9H2,1H3,(H,30,31)(H,26,27,29)
BNAKJFNIYUABQJ-UHFFFAOYSA-N
CC1=C(N=C(NC(=O)C2=CC=C(C=C(F)C(O)=O)C=C2)S1)C1=C(Cl)C(CCO)=C(F)C=C1
C22H17ClF2N2O4S
null
null
3-[4-({4-[2-chloro-4-fluoro-3-(2-hydroxyethyl)phenyl]-5-methyl-1,3-thiazol-2-yl}carbamoyl)phenyl]-2-fluoroprop-2-enoic acid
null
null
null
InChI=1S/C25H40O3/c1-3-5-18-7-11-20(12-8-18)21-13-9-19(10-14-21)17-28-23-16-15-22(6-4-2)24(26)25(23)27/h15-16,18-21,26-27H,3-14,17H2,1-2H3/t18-,19-,20-,21-
BNAMBQRLEQOUEQ-IFSQOONMSA-N
[H][C@@]1(CC[C@H](CCC)CC1)[C@@]1([H])CC[C@H](COC2=C(O)C(O)=C(CCC)C=C2)CC1
C25H40O3
null
null
3-propyl-6-{[(1r,1's,4r,4'r)-4'-propyl-[1,1'-bi(cyclohexane)]-4-yl]methoxy}benzene-1,2-diol
null
null
null
InChI=1S/C25H26ClN3/c1-15-13-22(17-11-12-17)27-23(14-15)25-28-21-10-5-3-4-7-19(21)24(29-25)18-8-6-9-20(26)16(18)2/h6,8-9,13-14,17H,3-5,7,10-12H2,1-2H3
BNAMQIOZTLGDAE-UHFFFAOYSA-N
CC1=CC(=NC(=C1)C1=NC(=C2CCCCCC2=N1)C1=C(C)C(Cl)=CC=C1)C1CC1
C25H26ClN3
null
null
2-[4-(3-chloro-2-methylphenyl)-5H,6H,7H,8H,9H-cyclohepta[d]pyrimidin-2-yl]-6-cyclopropyl-4-methylpyridine
null
null
null
InChI=1S/C55H53BN2S/c1-34-28-44-42-31-38(55(8,9)10)23-27-47(42)58(39-24-20-36(21-25-39)53(2,3)4)56-45-32-43-40-18-14-15-19-50(40)59-51(43)33-48(45)57(49(29-34)52(44)56)46-26-22-37(54(5,6)7)30-41(46)35-16-12-11-13-17-35/h11-33H,1-10H3
BNAQURKBFOLPRC-UHFFFAOYSA-N
B12C3=CC4=C(C=C3N(C5=CC(=CC(=C51)C6=C(N2C7=CC=C(C=C7)C(C)(C)C)C=CC(=C6)C(C)(C)C)C)C8=C(C=C(C=C8)C(C)(C)C)C9=CC=CC=C9)SC1=CC=CC=C14
C55H53BN2S
B12C3=CC4=C(C=C3N(C5=CC(=CC(=C51)C6=C(N2C7=CC=C(C=C7)C(C)(C)C)C=CC(=C6)C(C)(C)C)C)C8=C(C=C(C=C8)C(C)(C)C)C9=CC=CC=C9)SC1=CC=CC=C14
23-tert-butyl-27-(4-tert-butylphenyl)-15-(4-tert-butyl-2-phenylphenyl)-18-methyl-11-thia-15,27-diaza-1-boraheptacyclo[14.11.1.02,14.04,12.05,10.020,28.021,26]octacosa-2,4(12),5,7,9,13,16,18,20(28),21(26),22,24-dodecaene
23-tert-butyl-15-{5-tert-butyl-[1,1'-biphenyl]-2-yl}-27-(4-tert-butylphenyl)-18-methyl-11-thia-15,27-diaza-1-boraheptacyclo[14.11.1.0²,¹⁴.0⁴,¹².0⁵,¹⁰.0²⁰,²⁸.0²¹,²⁶]octacosa-2,4(12),5,7,9,13,16(28),17,19,21,23,25-dodecaene
null
null
null
InChI=1S/C20H34O4/c1-3-5-6-7-8-9-10-11-12-14-16-15-18(22)19(20(23)24-16)17(21)13-4-2/h16,22H,3-15H2,1-2H3/t16-/m0/s1
BNAVCUYWBCCYQA-INIZCTEOSA-N
CCCCCCCCCCC[C@H]1CC(O)=C(C(=O)CCC)C(=O)O1
C20H34O4
null
null
(6S)-3-butanoyl-4-hydroxy-6-undecyl-5,6-dihydro-2H-pyran-2-one
null
null
null
InChI=1S/C16H14Cl3NO/c1-2-10-6-8-11(9-7-10)14(16(19)20-21)15-12(17)4-3-5-13(15)18/h3-9,14,21H,2H2,1H3
BNAVLULFINMKED-UHFFFAOYSA-N
CCC1=CC=C(C=C1)C(C(Cl)=NO)C1=C(Cl)C=CC=C1Cl
C16H14Cl3NO
null
null
2-(2,6-dichlorophenyl)-2-(4-ethylphenyl)-N-hydroxyethanecarbonimidoyl chloride
null
null
null
InChI=1S/C16H25NO3S/c1-6-10-16(14(18)20-12-7-2)11-8-9-13(16)17-21(19)15(3,4)5/h6-7H,1-2,8-12H2,3-5H3/b17-13+/t16-,21-/m1/s1
BNAZEWTZXCVLMF-DNBPEDSDSA-N
CC(C)(C)[S@@](=O)\N=C1/CCC[C@@]1(CC=C)C(=O)OCC=C
C16H25NO3S
null
null
prop-2-en-1-yl (1S,2E)-2-{[(R)-2-methylpropane-2-sulfinyl]imino}-1-(prop-2-en-1-yl)cyclopentane-1-carboxylate
null
null
null
InChI=1S/C18H20Cl2N4O4/c1-3-8-28-16(25)13(20)10-14-11(2)9-12(19)15(21-14)24-17(26)22-6-4-5-7-23(22)18(24)27/h3,9,13H,1,4-8,10H2,2H3
BNBBOHAWURAZLE-UHFFFAOYSA-N
CC1=CC(Cl)=C(N=C1CC(Cl)C(=O)OCC=C)N1C(=O)N2CCCCN2C1=O
C18H20Cl2N4O4
null
null
prop-2-en-1-yl 2-chloro-3-(5-chloro-6-{1,3-dioxo-hexahydro-1H-[1,2,4]triazolo[1,2-a]pyridazin-2-yl}-3-methylpyridin-2-yl)propanoate
null
null
null
InChI=1S/C23H22ClF4N3O5S/c1-4-16(20(33)29-14(21(34)36-3)7-11-5-6-11)37-17-9-15(13(25)8-12(17)24)31-19(32)10-18(23(26,27)28)30(2)22(31)35/h4,8-11,14H,5-7H2,1-3H3,(H,29,33)
BNBCEJKFHXFDSZ-UHFFFAOYSA-N
COC(=O)C(CC1CC1)NC(=O)C(SC1=C(Cl)C=C(F)C(=C1)N1C(=O)C=C(N(C)C1=O)C(F)(F)F)=CC
C23H22ClF4N3O5S
null
null
methyl 2-[2-({2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)-1,2,3,6-tetrahydropyrimidin-1-yl]phenyl}sulfanyl)but-2-enamido]-3-cyclopropylpropanoate
null
null
null
InChI=1S/C25H24F4O4S/c1-10-17(11(2)34-24(10)14-5-4-13(9-15(14)26)25(27,28)29)19-21(30)18-16-8-12(6-7-32-3)23(33-16)20(18)22(19)31/h4-5,9,12,16,18,20,23,31H,6-8H2,1-3H3
BNBDWSXCQCZCEI-UHFFFAOYSA-N
COCCC1CC2OC1C1C2C(=O)C(=C1O)C1=C(C)SC(=C1C)C1=C(F)C=C(C=C1)C(F)(F)F
C25H24F4O4S
null
null
4-{5-[2-fluoro-4-(trifluoromethyl)phenyl]-2,4-dimethylthiophen-3-yl}-5-hydroxy-8-(2-methoxyethyl)-10-oxatricyclo[5.2.1.0²,⁶]dec-4-en-3-one
null
null
null
InChI=1S/C23H18O5/c24-19-12-23-22(27-14-28-23)11-18(19)10-17(16-4-2-1-3-5-16)8-15-6-7-20-21(9-15)26-13-25-20/h1-9,11-12,24H,10,13-14H2
BNBNXJXQWISOBE-UHFFFAOYSA-N
OC1=C(CC(=CC2=CC=C3OCOC3=C2)C2=CC=CC=C2)C=C2OCOC2=C1
C23H18O5
null
null
6-[3-(2H-1,3-benzodioxol-5-yl)-2-phenylprop-2-en-1-yl]-2H-1,3-benzodioxol-5-ol
null
null
null
InChI=1S/C18H17ClF2N4O3S/c1-29(27,28)24-4-2-23(3-5-24)12-6-11-10-22-25(18(11)14(19)7-12)13-8-15(20)17(21)16(26)9-13/h6-10,26H,2-5H2,1H3
BNBVVJYJPGYPRY-UHFFFAOYSA-N
CS(=O)(=O)N1CCN(CC1)C2=CC3=C(C(=C2)Cl)N(N=C3)C4=CC(=C(C(=C4)F)F)O
C18H17ClF2N4O3S
CS(=O)(=O)N1CCN(CC1)C2=CC3=C(C(=C2)Cl)N(N=C3)C4=CC(=C(C(=C4)F)F)O
5-[7-chloro-5-(4-methylsulfonylpiperazin-1-yl)indazol-1-yl]-2,3-difluorophenol
5-[7-chloro-5-(4-methanesulfonylpiperazin-1-yl)-1H-indazol-1-yl]-2,3-difluorophenol
null
null
null
InChI=1S/C26H36BNO2/c1-6-7-8-9-10-13-18-28-23-15-12-11-14-21(23)22-19-20(16-17-24(22)28)27-29-25(2,3)26(4,5)30-27/h11-12,14-17,19H,6-10,13,18H2,1-5H3
BNCFJXYEFBDAID-UHFFFAOYSA-N
B1(OC(C(O1)(C)C)(C)C)C2=CC3=C(C=C2)N(C4=CC=CC=C43)CCCCCCCC
C26H36BNO2
B1(OC(C(O1)(C)C)(C)C)C2=CC3=C(C=C2)N(C4=CC=CC=C43)CCCCCCCC
9-octyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole
9-octyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-9H-carbazole
{"intermediateNodes":[],"alternativeParents":["CHEMONTID:0004197","CHEMONTID:0002497","CHEMONTID:0002257","CHEMONTID:0002448","CHEMONTID:0004144","CHEMONTID:0002225","CHEMONTID:0001369","CHEMONTID:0004140","CHEMONTID:0003998","CHEMONTID:0004139","CHEMONTID:0000323","CHEMONTID:0000278","CHEMONTID:0001370","CHEMONTID:000...
null
null
InChI=1S/C30H26ClN5OS2/c1-17-34-27(20-6-4-7-21(13-20)29-35-36-30(32)39-29)28(38-17)26(37)15-19-10-9-18(14-25(19)31)24-8-3-2-5-22(24)16-33-23-11-12-23/h2-10,13-14,23,33H,11-12,15-16H2,1H3,(H2,32,36)
BNCJZIGKDXSUKU-UHFFFAOYSA-N
CC1=NC(=C(S1)C(=O)CC1=C(Cl)C=C(C=C1)C1=C(CNC2CC2)C=CC=C1)C1=CC(=CC=C1)C1=NN=C(N)S1
C30H26ClN5OS2
null
null
1-{4-[3-(5-amino-1,3,4-thiadiazol-2-yl)phenyl]-2-methyl-1,3-thiazol-5-yl}-2-{3-chloro-2'-[(cyclopropylamino)methyl]-[1,1'-biphenyl]-4-yl}ethan-1-one
null
null
null
InChI=1S/C13H23N5O/c1-4-19-9-5-7-18-13(14-15-16-18)17-8-6-11(2)12(3)10-17/h4-10H2,1-3H3
BNCMYIKSVXPDTE-UHFFFAOYSA-N
CCOCCCN1C(=NN=N1)N2CCC(=C(C2)C)C
C13H23N5O
CCOCCCN1C(=NN=N1)N2CCC(=C(C2)C)C
1-[1-(3-ethoxypropyl)tetrazol-5-yl]-4,5-dimethyl-3,6-dihydro-2H-pyridine
1-[1-(3-ethoxypropyl)-1H-1,2,3,4-tetrazol-5-yl]-4,5-dimethyl-1,2,3,6-tetrahydropyridine
null
null
null
InChI=1S/C8H10Br2S/c1-2-3-4-6-5-7(9)8(10)11-6/h5H,2-4H2,1H3
BNCNIYSXMIOXNL-UHFFFAOYSA-N
CCCCC1=CC(=C(S1)Br)Br
C8H10Br2S
CCCCC1=CC(=C(S1)Br)Br
2,3-dibromo-5-butylthiophene
2,3-dibromo-5-butylthiophene
null
{"ep":3}
null
InChI=1S/2C25H22P2.C2H6OS.3CO.Co.Pd.Pt/c2*1-5-13-22(14-6-1)26(23-15-7-2-8-16-23)21-27(24-17-9-3-10-18-24)25-19-11-4-12-20-25;1-4(2)3;3*1-2;;;/h2*1-20H,21H2;1-2H3;;;;;;/q;;;;;-2;3*+1
BNCNXAAECJVWRX-UHFFFAOYSA-N
C[S](C)(=O)[Pd+]123[C--](=O)[Co+]11(C#[O])(C#[O])[P](C[P](C4=CC=CC=C4)(C4=CC=CC=C4)[Pt+]21[P](C[P]3(C1=CC=CC=C1)C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1
C55H50CoO4P4PdPtS
null
null
null
null
null
null
InChI=1S/C32H29ClF2N6O5S/c1-20(42)36-11-3-6-28(41-46-17-24-18-47(43,44)13-12-37-24)26-9-10-29-30(31(26)35)32(39-19-38-29)40-23-8-7-21(27(33)15-23)16-45-25-5-2-4-22(34)14-25/h2,4-5,7-10,14-15,19,24,37H,11-13,16-18H2,1H3,(H,36,42)(H,38,39,40)/b41-28+/t24-/m0/s1
BNCSVXVFIIAVPO-BQIXZAKVSA-N
CC(=O)NCC#C\C(=N/OC[C@H]1C[S](=O)(=O)CCN1)C1=C(F)C2=C(C=C1)N=CN=C2NC1=CC(Cl)=C(COC2=CC(F)=CC=C2)C=C1
C32H29ClF2N6O5S
null
null
N-[(4E)-4-[4-({3-chloro-4-[(3-fluorophenoxy)methyl]phenyl}amino)-5-fluoroquinazolin-6-yl]-4-({[(3S)-1,1-dioxo-1λ⁶-thiomorpholin-3-yl]methoxy}imino)but-2-yn-1-yl]acetamide
null
null
null
InChI=1S/C14H21NO2S/c1-9(2)8-11(5)13-12(6-7-18-13)15-14(16)17-10(3)4/h6-10H,1-5H3,(H,15,16)
BNCXCCMOHRSTNQ-UHFFFAOYSA-N
CC(C)C=C(C)C1=C(C=CS1)NC(=O)OC(C)C
C14H21NO2S
CC(C)C=C(C)C1=C(C=CS1)NC(=O)OC(C)C
propan-2-yl N-[2-(4-methylpent-2-en-2-yl)thiophen-3-yl]carbamate
propan-2-yl N-[2-(4-methylpent-2-en-2-yl)thiophen-3-yl]carbamate
null
{"ep":4,"us":4}
null
InChI=1S/C20H24ClN3/c1-3-23(4-2)13-14-24-19-8-6-5-7-18(19)22-20(24)15-16-9-11-17(21)12-10-16/h5-12H,3-4,13-15H2,1-2H3
BNCZGFWEXSROSK-UHFFFAOYSA-N
CCN(CC)CCN1C(CC2=CC=C(Cl)C=C2)=NC2=CC=CC=C12
C20H24ClN3
CCN(CC)CCn1c(Cc2ccc(Cl)cc2)nc2ccccc21
2-[2-[(4-chlorophenyl)methyl]benzimidazol-1-yl]-N,N-diethylethanamine
(2-{2-[(4-chlorophenyl)methyl]-1H-1,3-benzodiazol-1-yl}ethyl)diethylamine
{"alternativeParents":["CHEMONTID:0001099","CHEMONTID:0002311","CHEMONTID:0001030","CHEMONTID:0004144","CHEMONTID:0002239","CHEMONTID:0004139","CHEMONTID:0001516","CHEMONTID:0004150"],"directParent":"CHEMONTID:0000294","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecularFramework":"Aromatic heteropolycyclic ...
null
null
InChI=1S/C11H13F2N3.H2O4S/c12-9-3-7-1-6(5-16-11(14)15)2-8(7)4-10(9)13;1-5(2,3)4/h3-4,6H,1-2,5H2,(H4,14,15,16);(H2,1,2,3,4)
BNDCXDAPRFSEEK-UHFFFAOYSA-N
O[S](O)(=O)=O.NC(=N)NCC1CC2=CC(F)=C(F)C=C2C1
C11H15F2N3O4S
null
null
N-[(5,6-difluoro-2,3-dihydro-1H-inden-2-yl)methyl]guanidine; sulfuric acid
null
null
null
InChI=1S/C23H21ClN4O3/c1-26-18-8-4-5-9-20(18)31-14-19(22(26)29)28-11-10-16-13-27(25-21(16)23(28)30)12-15-6-2-3-7-17(15)24/h2-9,13,19H,10-12,14H2,1H3/t19-/m0/s1
BNDGTFMZTRRXDO-IBGZPJMESA-N
CN1C2=CC=CC=C2OC[C@@H](C1=O)N3CCC4=CN(N=C4C3=O)CC5=CC=CC=C5Cl
C23H21ClN4O3
CN1C2=CC=CC=C2OCC(C1=O)N3CCC4=CN(N=C4C3=O)CC5=CC=CC=C5Cl
(3S)-3-[2-[(2-chlorophenyl)methyl]-7-oxo-4,5-dihydropyrazolo[3,4-c]pyridin-6-yl]-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one
(3S)-3-{2-[(2-chlorophenyl)methyl]-7-oxo-2H,4H,5H,6H,7H-pyrazolo[3,4-c]pyridin-6-yl}-5-methyl-2,3,4,5-tetrahydro-1,5-benzoxazepin-4-one
null
null
null
InChI=1S/C21H19F3N4O3S/c1-3-9-31-14-6-8-17-26-18(20(27(17)11-14)32(30)4-2)28-12-25-16-7-5-13(21(22,23)24)10-15(16)19(28)29/h5-8,10-12H,3-4,9H2,1-2H3
BNDHAKHPPXYIAM-UHFFFAOYSA-N
CCCOC1=CN2C(C=C1)=NC(N1C=NC3=CC=C(C=C3C1=O)C(F)(F)F)=C2[S](=O)CC
C21H19F3N4O3S
CCCOC1=CN2C(C=C1)=NC(N1C=NC3=CC=C(C=C3C1=O)C(F)(F)F)=C2S(=O)CC
null
3-[3-(ethanesulfinyl)-6-propoxyimidazo[1,2-a]pyridin-2-yl]-6-(trifluoromethyl)-3,4-dihydroquinazolin-4-one
null
null
null
InChI=1S/C18H21ClF2N2O3/c19-12-5-1-2-6-13(12)23-17(25)15-11(8-9-22-16(15)24)18(20,21)14-7-3-4-10-26-14/h1-2,5-6,11,14-15H,3-4,7-10H2,(H,22,24)(H,23,25)
BNDJPTOQQDSSMK-UHFFFAOYSA-N
FC(F)(C1CCCCO1)C1CCNC(=O)C1C(=O)NC1=C(Cl)C=CC=C1
C18H21ClF2N2O3
null
null
N-(2-chlorophenyl)-4-[difluoro(oxan-2-yl)methyl]-2-oxopiperidine-3-carboxamide
null
null
null
InChI=1S/C23H21FN4O/c1-14-11-16(29-4)13-20(25-14)23-26-19-12-15(24)9-10-17(19)22(27-23)18-7-5-6-8-21(18)28(2)3/h5-13H,1-4H3
BNDLCQXAOLFPQT-UHFFFAOYSA-N
COC1=CC(C)=NC(=C1)C1=NC2=C(C=CC(F)=C2)C(=N1)C1=C(C=CC=C1)N(C)C
C23H21FN4O
null
null
2-[7-fluoro-2-(4-methoxy-6-methylpyridin-2-yl)quinazolin-4-yl]-N,N-dimethylaniline
null
null
null
InChI=1S/C9H10N2O2/c1-11-5-7-6(9(11)12)3-4-8(10-7)13-2/h3-4H,5H2,1-2H3
BNDMRCIHJLJWLB-UHFFFAOYSA-N
CN1CC2=C(C1=O)C=CC(=N2)OC
C9H10N2O2
CN1CC2=C(C1=O)C=CC(=N2)OC
2-methoxy-6-methyl-7H-pyrrolo[3,4-b]pyridin-5-one
2-methoxy-6-methyl-5H,6H,7H-pyrrolo[3,4-b]pyridin-5-one
null
null
null
InChI=1S/C15H18Br2ClFN4O4S/c1-22(2)14(24)13-3-8(19)6-23(13)15(25)20-12-5-11(9(17)4-10(12)18)21-28(26,27)7-16/h4-5,8,13,21H,3,6-7H2,1-2H3,(H,20,25)
BNDNRAWINGVBTD-UHFFFAOYSA-N
CN(C)C(=O)C1CC(F)CN1C(=O)NC1=CC(N[S](=O)(=O)CBr)=C(Br)C=C1Cl
C15H18Br2ClFN4O4S
null
null
N1-[4-bromo-5-(bromomethanesulfonamido)-2-chlorophenyl]-4-fluoro-N2,N2-dimethylpyrrolidine-1,2-dicarboxamide
null
null
null
InChI=1S/C19H27NO7/c1-3-4-12-18(27-15(2)21)16-10-6-7-11-17(16)19(22)25-13-8-5-9-14-26-20(23)24/h6-7,10-11,18H,3-5,8-9,12-14H2,1-2H3
BNDOOEONGLSXQS-UHFFFAOYSA-N
CCCCC(OC(C)=O)C1=C(C=CC=C1)C(=O)OCCCCCO[N](=O)=O
C19H27NO7
null
null
5-(nitrooxy)pentyl 2-[1-(acetyloxy)pentyl]benzoate
null
null
null
InChI=1S/C20H15N3O3.ClH/c1-22-16-5-3-2-4-13(16)19(24)23-9-8-12-14-10-11(20(25)26)6-7-15(14)21-17(12)18(22)23;/h2-7,10H,8-9H2,1H3,(H,25,26);1H
BNDOSBHFEOFRLL-UHFFFAOYSA-N
[Cl-].C[N+]1=C2N(CCC3=C2NC2=CC=C(C=C32)C(O)=O)C(=O)C2=CC=CC=C12
C20H16ClN3O3
null
null
7-carboxy-21-methyl-14-oxo-3,13,21-triazapentacyclo[11.8.0.0²,¹⁰.0⁴,⁹.0¹⁵,²⁰]henicosa-1(21),2(10),4,6,8,15,17,19-octaen-21-ium chloride
null
null
null
InChI=1S/C22H27N5O3/c1-15-5-4-6-17(11-15)18-7-8-27(25-18)21-12-20(26-9-10-30-16(2)13-26)23-22(24-21)19(14-28)29-3/h4-8,11-12,16,19,28H,9-10,13-14H2,1-3H3/t16-,19-/m1/s1
BNDPCEUUFIZFOA-VQIMIIECSA-N
C[C@@H]1CN(CCO1)C2=NC(=NC(=C2)N3C=CC(=N3)C4=CC=CC(=C4)C)[C@@H](CO)OC
C22H27N5O3
CC1CN(CCO1)C2=NC(=NC(=C2)N3C=CC(=N3)C4=CC=CC(=C4)C)C(CO)OC
(2S)-2-methoxy-2-[4-[(2R)-2-methylmorpholin-4-yl]-6-[3-(3-methylphenyl)pyrazol-1-yl]pyrimidin-2-yl]ethanol
(2S)-2-methoxy-2-{4-[(2R)-2-methylmorpholin-4-yl]-6-[3-(3-methylphenyl)-1H-pyrazol-1-yl]pyrimidin-2-yl}ethan-1-ol
null
null
null
InChI=1S/C22H24BrClN2O5/c1-6-26-21(27)18(19(20(23)25-26)31-22(28)30-11(2)3)17-15-10-13(29-5)9-12(4)14(15)7-8-16(17)24/h9-11H,6-8H2,1-5H3
BNDQOUMDAZFLFH-UHFFFAOYSA-N
CCN1N=C(Br)C(OC(=O)OC(C)C)=C(C1=O)C1=C(Cl)CCC2=C(C)C=C(OC)C=C12
C22H24BrClN2O5
null
null
3-bromo-5-(2-chloro-7-methoxy-5-methyl-3,4-dihydronaphthalen-1-yl)-1-ethyl-6-oxo-1,6-dihydropyridazin-4-yl propan-2-yl carbonate
null
null
null
InChI=1S/C21H18ClF3O2S/c1-10-5-6-12(13-7-8-15(23)18(25)17(13)24)9-14(10)16-19(26)11(2)28(27)21(3,4)20(16)22/h5-9,11H,1-4H3
BNDSJSYUMRTOFE-UHFFFAOYSA-N
CC1C(=O)C(=C(Cl)C(C)(C)[S]1=O)C1=CC(=CC=C1C)C1=C(F)C(F)=C(F)C=C1
C21H18ClF3O2S
null
null
5-chloro-2,6,6-trimethyl-4-{2',3',4'-trifluoro-4-methyl-[1,1'-biphenyl]-3-yl}-3,6-dihydro-2H-1λ⁴-thiopyran-1,3-dione
null
null
null
InChI=1S/C19H16ClN2O3P/c20-18-10-9-17-19(21-18)15-3-1-2-4-16(15)22(17)11-13-5-7-14(8-6-13)12-26(23,24)25/h1-10H,11-12H2,(H2,23,24,25)
BNDVQGSGDFALIA-UHFFFAOYSA-N
C1=CC=C2C(=C1)C3=C(N2CC4=CC=C(C=C4)CP(=O)(O)O)C=CC(=N3)Cl
C19H16ClN2O3P
C1=CC=C2C(=C1)C3=C(N2CC4=CC=C(C=C4)CP(=O)(O)O)C=CC(=N3)Cl
[4-[(2-chloropyrido[3,2-b]indol-5-yl)methyl]phenyl]methylphosphonic acid
{[4-({2-chloro-5H-pyrido[3,2-b]indol-5-yl}methyl)phenyl]methyl}phosphonic acid
null
null
null
InChI=1S/C18H13ClF3N5O5S2/c1-2-33(29,30)16-14(25-17-24-12(19)6-8-27(16)17)26-7-5-11-10(15(26)28)3-4-13(23-11)34(31,32)9-18(20,21)22/h3-8H,2,9H2,1H3
BNDYOUQXQBEWQZ-UHFFFAOYSA-N
CC[S](=O)(=O)C1=C(N=C2N=C(Cl)C=CN12)N1C=CC2=NC(=CC=C2C1=O)[S](=O)(=O)CC(F)(F)F
C18H13ClF3N5O5S2
null
null
6-[7-chloro-3-(ethanesulfonyl)imidazo[1,2-a]pyrimidin-2-yl]-2-(2,2,2-trifluoroethanesulfonyl)-5,6-dihydro-1,6-naphthyridin-5-one
null
null
null
InChI=1S/C23H30FNO/c24-14-18-26-23-8-4-7-22(19-23)13-17-25-15-11-21(12-16-25)10-9-20-5-2-1-3-6-20/h1-8,19,21H,9-18H2
BNEKRHSJWOARGT-UHFFFAOYSA-N
FCCOC1=CC=CC(CCN2CCC(CCC3=CC=CC=C3)CC2)=C1
C23H30FNO
FCCOc1cccc(CCN2CCC(CCc3ccccc3)CC2)c1
1-[2-[3-(2-fluoroethoxy)phenyl]ethyl]-4-(2-phenylethyl)piperidine
1-{2-[3-(2-fluoroethoxy)phenyl]ethyl}-4-(2-phenylethyl)piperidine
null
null
null
InChI=1S/C31H43N7O5S/c1-3-4-5-6-7-8-17-44(40,41)37-15-16-38(29-18-24(2)34-31(35-29)36-14-13-32-22-36)26(21-37)20-30(39)33-12-11-25-9-10-27-28(19-25)43-23-42-27/h9-10,13-14,18-19,22,26H,3-8,11-12,15-17,20-21,23H2,1-2H3,(H,33,39)
BNELWILOPLLTEY-UHFFFAOYSA-N
CCCCCCCCS(=O)(=O)N1CCN(C(C1)CC(=O)NCCC2=CC3=C(C=C2)OCO3)C4=NC(=NC(=C4)C)N5C=CN=C5
C31H43N7O5S
CCCCCCCCS(=O)(=O)N1CCN(C(C1)CC(=O)NCCC2=CC3=C(C=C2)OCO3)C4=NC(=NC(=C4)C)N5C=CN=C5
N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-[1-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-4-octylsulfonylpiperazin-2-yl]acetamide
N-[2-(2H-1,3-benzodioxol-5-yl)ethyl]-2-{1-[2-(1H-imidazol-1-yl)-6-methylpyrimidin-4-yl]-4-(octane-1-sulfonyl)piperazin-2-yl}acetamide
{"alternativeParents":["CHEMONTID:0001878","CHEMONTID:0000296","CHEMONTID:0003901","CHEMONTID:0001262","CHEMONTID:0002448","CHEMONTID:0001585","CHEMONTID:0003886","CHEMONTID:0002311","CHEMONTID:0004439","CHEMONTID:0004144","CHEMONTID:0001157","CHEMONTID:0001663","CHEMONTID:0004140","CHEMONTID:0004139","CHEMONTID:000165...
{"ca":1,"ep":1,"gb":3,"us":12,"wo":1}
null
InChI=1S/C44H73N9O10S/c1-12-26(10)36(50-32(54)20-45)43(61)52-33(23(4)5)41(59)46-27(11)37(55)51-34(24(6)7)42(60)48-29(18-22(2)3)38(56)47-30(19-28-16-14-13-15-17-28)39(57)49-31(21-64)40(58)53-35(25(8)9)44(62)63/h13-17,22-27,29-31,33-36,64H,12,18-21,45H2,1-11H3,(H,46,59)(H,47,56)(H,48,60)(H,49,57)(H,50,54)(H,51,55)(H,52,6...
BNEPAZUMIWNJLL-ORLIZXMASA-N
CC[C@H](C)[C@H](NC(=O)CN)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CS)C(=O)N[C@@H](C(C)C)C(O)=O
C44H73N9O10S
null
null
(2S)-2-[(2R)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S,3S)-2-(2-aminoacetamido)-3-methylpentanamido]-3-methylbutanamido]propanamido]-3-methylbutanamido]-4-methylpentanamido]-3-phenylpropanamido]-3-sulfanylpropanamido]-3-methylbutanoic acid
null
null
null
InChI=1S/C26H22F2N2O3S/c1-15(2)25-29-14-17(26(33)30(25)23-18(27)10-6-11-19(23)28)24(32)22-20(31)12-7-13-21(22)34-16-8-4-3-5-9-16/h3-6,8-11,14-15H,7,12-13H2,1-2H3
BNEPFEWDGBUWAF-UHFFFAOYSA-N
CC(C)C1=NC=C(C(=O)C2=C(CCCC2=O)SC2=CC=CC=C2)C(=O)N1C1=C(F)C=CC=C1F
C26H22F2N2O3S
null
null
3-(2,6-difluorophenyl)-5-[6-oxo-2-(phenylsulfanyl)cyclohex-1-ene-1-carbonyl]-2-(propan-2-yl)-3,4-dihydropyrimidin-4-one
null
null
null
InChI=1S/C22H20F3IN4O4S/c1-2-35(32,33)16-9-13-3-4-17(26)27-14(13)10-15(16)29-8-5-18-28-19(11-30(18)20(29)31)34-12-21(6-7-21)22(23,24)25/h3-4,9-11H,2,5-8,12H2,1H3
BNESLWJYXKRFPL-UHFFFAOYSA-N
CC[S](=O)(=O)C1=CC2=C(C=C1N1CCC3=NC(OCC4(CC4)C(F)(F)F)=CN3C1=O)N=C(I)C=C2
C22H20F3IN4O4S
null
null
6-[6-(ethanesulfonyl)-2-iodoquinolin-7-yl]-2-{[1-(trifluoromethyl)cyclopropyl]methoxy}-5H,6H,7H,8H-imidazo[1,2-c]pyrimidin-5-one
null
null
null
InChI=1S/C14H6F3N5OS/c1-2-7-3-9(10(18-4-7)12-21-13(17)22-24-12)23-14-19-5-8(6-20-14)11(15)16/h1,3-6,11H
BNEWMSWRQPTMFN-UHFFFAOYSA-N
FC(F)C1=CN=C(OC2=C(N=CC(=C2)C#C)C2=NC(F)=NS2)N=C1
C14H6F3N5OS
null
null
5-(difluoromethyl)-2-{[5-ethynyl-2-(3-fluoro-1,2,4-thiadiazol-5-yl)pyridin-3-yl]oxy}pyrimidine
null
null
null
InChI=1S/C14H13FN2O3S3/c1-8-5-9-6-12(10(15)7-11(9)16-14(21)20-8)17-23(18,19)13-3-2-4-22-13/h2-4,6-8,17H,5H2,1H3,(H,16,21)
BNEZHLCKWHOUFG-UHFFFAOYSA-N
CC1CC2=CC(=C(C=C2NC(=S)O1)F)NS(=O)(=O)C3=CC=CS3
C14H13FN2O3S3
CC1CC2=CC(=C(C=C2NC(=S)O1)F)NS(=O)(=O)C3=CC=CS3
N-(8-fluoro-4-methyl-2-sulfanylidene-4,5-dihydro-1H-3,1-benzoxazepin-7-yl)thiophene-2-sulfonamide
N-(8-fluoro-4-methyl-2-sulfanylidene-1,2,4,5-tetrahydro-3,1-benzoxazepin-7-yl)thiophene-2-sulfonamide
null
null
null
InChI=1S/C21H23ClO5/c1-24-12-17(21(23)25-2)9-15-10-18(5-6-20(15)22)26-8-7-19-11-16(13-27-19)14-3-4-14/h5-6,10-14H,3-4,7-9H2,1-2H3
BNFKIOMNYYSFSK-UHFFFAOYSA-N
COC=C(CC1=C(Cl)C=CC(OCCC2=CC(=CO2)C2CC2)=C1)C(=O)OC
C21H23ClO5
null
null
methyl 2-({2-chloro-5-[2-(4-cyclopropylfuran-2-yl)ethoxy]phenyl}methyl)-3-methoxyprop-2-enoate
null
null
null
InChI=1S/C25H34F3N5O3/c1-4-8-20(30-22(34)14-18-9-7-10-19(13-18)36-25(26,27)28)23(35)31-21-15-33(17-29-21)24(2,3)16-32-11-5-6-12-32/h7,9-10,13,15,17,20H,4-6,8,11-12,14,16H2,1-3H3,(H,30,34)(H,31,35)
BNFYDXKSRIJMAI-UHFFFAOYSA-N
CCCC(C(=O)NC1=CN(C=N1)C(C)(C)CN2CCCC2)NC(=O)CC3=CC(=CC=C3)OC(F)(F)F
C25H34F3N5O3
CCCC(C(=O)NC1=CN(C=N1)C(C)(C)CN2CCCC2)NC(=O)CC3=CC(=CC=C3)OC(F)(F)F
N-[1-(2-methyl-1-pyrrolidin-1-ylpropan-2-yl)imidazol-4-yl]-2-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]pentanamide
N-{1-[2-methyl-1-(pyrrolidin-1-yl)propan-2-yl]-1H-imidazol-4-yl}-2-{2-[3-(trifluoromethoxy)phenyl]acetamido}pentanamide
{"alternativeParents":["CHEMONTID:0002309","CHEMONTID:0002363","CHEMONTID:0003282","CHEMONTID:0002341","CHEMONTID:0004742","CHEMONTID:0002311","CHEMONTID:0003449","CHEMONTID:0003886","CHEMONTID:0000331","CHEMONTID:0004144","CHEMONTID:0004160","CHEMONTID:0002239","CHEMONTID:0001663","CHEMONTID:0004139","CHEMONTID:000151...
{"ca":1,"cn":2,"ep":1,"in":1,"jp":3,"us":6,"wo":1}
null
InChI=1S/C48H31BN4O2/c54-48-45-18-10-11-29-50(45)49(55-48)52-43-27-21-35(33-14-6-2-7-15-33)30-41(43)39-25-26-40-42-31-38(24-28-44(42)53(49)47(40)46(39)52)51(36-16-8-3-9-17-36)37-22-19-34(20-23-37)32-12-4-1-5-13-32/h1-31H
BNGADGAZKCRCPP-UHFFFAOYSA-N
O=C1[O-][B+3]2([N-]3C4=CC=C(C=C4C4=C3C3=C(C=C4)C4=CC(=CC=C4[N-]23)C2=CC=CC=C2)N(C2=CC=CC=C2)C2=CC=C(C=C2)C2=CC=CC=C2)[N]2=CC=CC=C12
C48H31BN4O2
null
null
null
null
null
null
InChI=1S/C17H11F4N5O3/c1-26-13(18)10(12(25-26)17(19,20)21)9-11(16(29)24-14(9)27)15(28)23-8-4-2-7(6-22)3-5-8/h2-5,9,11H,1H3,(H,23,28)(H,24,27,29)
BNGFWQHXPRMWPJ-UHFFFAOYSA-N
CN1N=C(C(C2C(C(=O)NC3=CC=C(C=C3)C#N)C(=O)NC2=O)=C1F)C(F)(F)F
C17H11F4N5O3
null
null
N-(4-cyanophenyl)-4-[5-fluoro-1-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]-2,5-dioxopyrrolidine-3-carboxamide
null
null
null
InChI=1S/C26H26F7NS2/c27-24(25(28,29)30,26(31,32)33)21-13-7-8-14-22(21)35-18-16-23(34-20-11-5-2-6-12-20)36-17-15-19-9-3-1-4-10-19/h2,5-8,11-14,16,18-19H,1,3-4,9-10,15,17H2/b18-16+,34-23?
BNGLKCQVGRRPTL-XZHVNKRISA-N
FC(F)(F)C(F)(C1=C(S\C=C\C(SCCC2CCCCC2)=NC2=CC=CC=C2)C=CC=C1)C(F)(F)F
C26H26F7NS2
null
null
(2E)-1-[(2-cyclohexylethyl)sulfanyl]-3-{[2-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]sulfanyl}-N-phenylprop-2-en-1-imine
null
null
null
InChI=1S/C18H11Cl2F3N2/c1-8-3-4-9(2)11(5-8)14-16(18(20)25-24-17(14)19)15-12(22)6-10(21)7-13(15)23/h3-7H,1-2H3
BNGQTXWGZSWJAN-UHFFFAOYSA-N
CC1=CC(=C(C)C=C1)C1=C(Cl)N=NC(Cl)=C1C1=C(F)C=C(F)C=C1F
C18H11Cl2F3N2
null
null
3,6-dichloro-4-(2,5-dimethylphenyl)-5-(2,4,6-trifluorophenyl)pyridazine
null
null
null
InChI=1S/C104H102N12O9.3Zn/c1-20-59-47(7)71-35-77-53(13)65(98(111-77)68-32-89(117)95-56(16)80(114-101(68)95)41-86-62(23-4)50(10)74(108-86)38-83(59)105-71)26-29-92(120)123-44-104(19,45-124-93(121)30-27-66-54(14)78-36-72-48(8)60(21-2)84(106-72)39-75-51(11)63(24-5)87(109-75)42-81-57(17)96-90(118)33-69(99(66)112-78)102(96)...
BNGROKUPTIGXKG-UHFFFAOYSA-N
CCC1=C(C)C2=[N]3C1=CC1=C(C)C4=C5[N-]1[Zn++]31[N-]3C(=CC6=[N]1C(C(CCC(=O)OCC(C)(COC(=O)CCC1C(C)C7=[N]8C1=C1CC(=O)C9=C1[N-]1C(C=C%10C(CC)=C(C)C%11=[N]%10[Zn++]81[N-]1C(=C7)C(C)=C(C=C)C1=C%11)=C9C)COC(=O)CCC1C(C)C7=[N]8C1=C1CC(=O)C9=C1[N-]1C(C=C%10C(CC)=C(C)C%11=[N]%10[Zn++]81[N-]1C(=C7)C(C)=C(C=C)C1=C%11)=C9C)C6C)=C5CC4=...
C104H102N12O9Zn3
null
null
null
null
null
null
InChI=1S/C19H19F6N5O5S/c1-3-36(32,33)11-5-6-12(27-8-4-7-26)29-14(11)30-10-28-15(13(34-2)16(30)31)35-9-18(21,22)17(20)19(23,24)25/h5-6,10,17H,3-4,8-9H2,1-2H3,(H,27,29)
BNGSZRMJJBMVFP-UHFFFAOYSA-N
CC[S](=O)(=O)C1=C(N=C(NCCC#N)C=C1)N1C=NC(OCC(F)(F)C(F)C(F)(F)F)=C(OC)C1=O
C19H19F6N5O5S
null
null
3-{[5-(ethanesulfonyl)-6-[4-(2,2,3,4,4,4-hexafluorobutoxy)-5-methoxy-6-oxo-1,6-dihydropyrimidin-1-yl]pyridin-2-yl]amino}propanenitrile
null
null
null
InChI=1S/C22H35NO3S/c1-9-16(2)22(27(25,26)13-11-10-12-23)14-17(20(3,4)5)19(24)18(15-22)21(6,7)8/h14-16H,9-11,13H2,1-8H3
BNGUEMDUCZFMDR-UHFFFAOYSA-N
CCC(C)C1(C=C(C(=O)C(=C1)C(C)(C)C)C(C)(C)C)[S](=O)(=O)CCCC#N
C22H35NO3S
CCC(C)C1(C=C(C(=O)C(=C1)C(C)(C)C)C(C)(C)C)S(=O)(=O)CCCC#N
null
4-{[1-(butan-2-yl)-3,5-di-tert-butyl-4-oxocyclohexa-2,5-dien-1-yl]sulfonyl}butanenitrile
null
null
null
InChI=1S/C26H32IN2Si.CHF3O3S/c1-19(2)30(20(3)4,21(5)6)17-16-27-24-15-11-10-14-23(24)26-18-25(28-29-26)22-12-8-7-9-13-22;2-1(3,4)8(5,6)7/h7-15,18-21H,1-6H3,(H,28,29);(H,5,6,7)/q+1;/p-1
BNGUEWQQMQOZFK-UHFFFAOYSA-M
[O-][S](=O)(=O)C(F)(F)F.CC(C)[Si](C#C[I+]C1=C(C=CC=C1)C1=NNC(=C1)C1=CC=CC=C1)(C(C)C)C(C)C
C27H32F3IN2O3SSi
null
null
[2-(5-phenyl-1H-pyrazol-3-yl)phenyl]({2-[tris(propan-2-yl)silyl]ethynyl})iodanium trifluoromethanesulfonate
null
null
null
InChI=1S/C24H19N3O4/c28-22(17-11-5-2-6-12-17)27-23(29)20-18-13-7-8-14-19(18)25-21(20)26-24(30)31-15-16-9-3-1-4-10-16/h1-14,25H,15H2,(H,26,30)(H,27,28,29)
BNGUOESOEFPFHS-UHFFFAOYSA-N
O=C(NC1=C(C(=O)NC(=O)C2=CC=CC=C2)C2=CC=CC=C2N1)OCC1=CC=CC=C1
C24H19N3O4
null
null
benzyl N-{3-[(phenylformamido)carbonyl]-1H-indol-2-yl}carbamate
null
null
null
InChI=1S/C23H25F2NOS2/c1-23(2,3)27-20-8-6-19(7-9-20)26-22(29-15-16-4-5-16)10-11-28-21-13-17(24)12-18(25)14-21/h6-14,16H,4-5,15H2,1-3H3/b11-10-,26-22?
BNGVBJZEFWDAGC-WDRAGACOSA-N
CC(C)(C)OC1=CC=C(C=C1)N=C(SCC1CC1)\C=C/SC1=CC(F)=CC(F)=C1
C23H25F2NOS2
null
null
(2Z)-N-[4-(tert-butoxy)phenyl]-1-[(cyclopropylmethyl)sulfanyl]-3-[(3,5-difluorophenyl)sulfanyl]prop-2-en-1-imine
null
null
null
InChI=1S/C56H82N14O13S/c57-26-12-10-21-38(64-51(78)41(24-25-46(72)73)66-49(76)40(23-14-28-62-56(60)61)65-52(79)42(67-47(74)37(59)32-71)29-34-15-4-1-5-16-34)48(75)63-39(22-11-13-27-58)50(77)68-43(30-35-17-6-2-7-18-35)53(80)69-44(31-36-19-8-3-9-20-36)54(81)70-45(33-84)55(82)83/h1-9,15-20,37-45,71,84H,10-14,21-33,57-59H2,...
BNGVSDBGWSNOMJ-NVAZTIMOSA-N
NCCCC[C@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@@H](N)CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CS)C(O)=O
C56H82N14O13S
null
null
(4S)-4-{[(1S)-5-amino-1-{[(1S)-5-amino-1-{[(1S)-1-{[(1S)-1-{[(1R)-1-carboxy-2-sulfanylethyl]carbamoyl}-2-phenylethyl]carbamoyl}-2-phenylethyl]carbamoyl}pentyl]carbamoyl}pentyl]carbamoyl}-4-[(2S)-2-[(2S)-2-[(2S)-2-amino-3-hydroxypropanamido]-3-phenylpropanamido]-5-carbamimidamidopentanamido]butanoic acid
null
null
null
InChI=1S/C17H18F3N9OS/c1-4-13(28-9-21-16(20)24-28)22-23-15(14(18)19)31-8-11-10(2)6-5-7-12(11)29-17(30)27(3)25-26-29/h5-7,9,14H,4,8H2,1-3H3
BNGZTHRUAJOQEV-UHFFFAOYSA-N
CCC(=NN=C(SCC1=C(C=CC=C1C)N1N=NN(C)C1=O)C(F)F)N1C=NC(F)=N1
C17H18F3N9OS
null
null
1-(2-{[(2,2-difluoro-1-{2-[1-(3-fluoro-1H-1,2,4-triazol-1-yl)propylidene]hydrazin-1-ylidene}ethyl)sulfanyl]methyl}-3-methylphenyl)-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C24H23BrCl2N2O3/c1-4-18-21-22(32-24(31)14-5-7-16(26)8-6-14)20(23(30)29(21)10-9-28(18)3)19-13(2)11-15(25)12-17(19)27/h5-8,11-12,18,21H,4,9-10H2,1-3H3
BNGZXPYSUAGXKW-UHFFFAOYSA-N
CCC1C2N(CCN1C)C(=O)C(=C2OC(=O)C1=CC=C(Cl)C=C1)C1=C(C)C=C(Br)C=C1Cl
C24H23BrCl2N2O3
null
null
7-(4-bromo-2-chloro-6-methylphenyl)-1-ethyl-2-methyl-6-oxo-1H,2H,3H,4H,6H,8aH-pyrrolo[1,2-a]pyrazin-8-yl 4-chlorobenzoate
null
null
null
InChI=1S/C12H12N4O2S2/c13-7-10(14)12(9-4-6-19-8-9)16-20(17,18)11-3-1-2-5-15-11/h1-6,8,10,12,16H,14H2/t10-,12-/m0/s1
BNHANUKSYBQRKG-JQWIXIFHSA-N
N[C@@H](C#N)[C@@H](N[S](=O)(=O)C1=CC=CC=N1)C1=CSC=C1
C12H12N4O2S2
C1=CC=NC(=C1)S(=O)(=O)NC(C2=CSC=C2)C(C#N)N
N-[(1S,2R)-2-amino-2-cyano-1-thiophen-3-ylethyl]pyridine-2-sulfonamide
N-[(1S,2R)-2-amino-2-cyano-1-(thiophen-3-yl)ethyl]pyridine-2-sulfonamide
null
null
null
InChI=1S/C22H26N6O4S/c1-13-11-33-20-16(23-15(29)10-14-8-6-5-7-9-14)19(30)28(20)17(13)18-24-26-27(25-18)12-32-21(31)22(2,3)4/h5-9,16,20H,10-12H2,1-4H3,(H,23,29)/t16-,20-/m1/s1
BNHBDMJHPODEOL-OXQOHEQNSA-N
[H][C@]12SCC(C)=C(N1C(=O)[C@H]2NC(=O)CC1=CC=CC=C1)C1=NN(COC(=O)C(C)(C)C)N=N1
C22H26N6O4S
[H]C12SCC(C)=C(N1C(=O)C2NC(=O)CC1=CC=CC=C1)C1=NN(COC(=O)C(C)(C)C)N=N1
null
{5-[(6R,7R)-3-methyl-8-oxo-7-(2-phenylacetamido)-5-thia-1-azabicyclo[4.2.0]oct-2-en-2-yl]-2H-1,2,3,4-tetrazol-2-yl}methyl 2,2-dimethylpropanoate
null
null
null
InChI=1S/C44H71N9O13S/c1-9-23(5)34(51-32(55)20-46-37(58)25(7)45)42(63)52-35(24(6)10-2)41(62)50-31(21-67)40(61)48-29(18-22(3)4)39(60)47-28(16-17-33(56)57)38(59)53-36(26(8)54)43(64)49-30(44(65)66)19-27-14-12-11-13-15-27/h11-15,22-26,28-31,34-36,54,67H,9-10,16-21,45H2,1-8H3,(H,46,58)(H,47,60)(H,48,61)(H,49,64)(H,50,62)(H,...
BNHCFFSSUHDQTQ-KCWYXTPPSA-N
CC[C@H](C)[C@H](NC(=O)CNC(=O)[C@H](C)N)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CS)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC1=CC=CC=C1)C(O)=O
C44H71N9O13S
null
null
(4S)-4-[(2S)-2-[(2R)-2-[(2S,3S)-2-[(2S,3S)-2-{2-[(2S)-2-aminopropanamido]acetamido}-3-methylpentanamido]-3-methylpentanamido]-3-sulfanylpropanamido]-4-methylpentanamido]-4-{[(1S,2R)-1-{[(1S)-1-carboxy-2-phenylethyl]carbamoyl}-2-hydroxypropyl]carbamoyl}butanoic acid
null
null
null
InChI=1S/C23H24N4O3/c1-23(2)14-30-15-27(23)21(28)17-4-8-19(9-5-17)26-22-24-12-18(13-25-22)16-6-10-20(29-3)11-7-16/h4-13H,14-15H2,1-3H3,(H,24,25,26)
BNHFCNJDQPVTCK-UHFFFAOYSA-N
COC1=CC=C(C=C1)C1=CN=C(NC2=CC=C(C=C2)C(=O)N2COCC2(C)C)N=C1
C23H24N4O3
CC1(COCN1C(=O)C2=CC=C(C=C2)NC3=NC=C(C=N3)C4=CC=C(C=C4)OC)C
(4,4-dimethyl-1,3-oxazolidin-3-yl)-[4-[[5-(4-methoxyphenyl)pyrimidin-2-yl]amino]phenyl]methanone
N-[4-(4,4-dimethyl-1,3-oxazolidine-3-carbonyl)phenyl]-5-(4-methoxyphenyl)pyrimidin-2-amine
{"intermediateNodes":[],"alternativeParents":["CHEMONTID:0000178","CHEMONTID:0000284","CHEMONTID:0004742","CHEMONTID:0000138","CHEMONTID:0000321","CHEMONTID:0004113","CHEMONTID:0000128","CHEMONTID:0001262","CHEMONTID:0001664","CHEMONTID:0000108","CHEMONTID:0004144","CHEMONTID:0000347","CHEMONTID:0002452","CHEMONTID:000...
{"us":9}
null
InChI=1S/C19H13BrF5N3O/c20-13-4-2-1-3-12(13)18(29)26-7-5-11-9-14(21)17(15(22)10-11)28-8-6-16(27-28)19(23,24)25/h1-4,6,8-10H,5,7H2,(H,26,29)
BNHMIHJFEFULLR-UHFFFAOYSA-N
FC1=CC(CCNC(=O)C2=C(Br)C=CC=C2)=CC(F)=C1N1C=CC(=N1)C(F)(F)F
C19H13BrF5N3O
null
null
2-bromo-N-(2-{3,5-difluoro-4-[3-(trifluoromethyl)-1H-pyrazol-1-yl]phenyl}ethyl)benzamide
null
null
null
InChI=1S/C14H17BrO2/c15-13-9-11(10-13)5-4-8-17-14(16)12-6-2-1-3-7-12/h1-3,6-7,11,13H,4-5,8-10H2/t11-,13+
BNHUCERKUYVTLA-BJHJDKERSA-N
Br[C@H]1C[C@@H](CCCOC(=O)C2=CC=CC=C2)C1
C14H17BrO2
null
null
3-[(1s,3r)-3-bromocyclobutyl]propyl benzoate
null
null
null
InChI=1S/C21H38O6Si/c1-7-28(8-2,9-3)26-19-14(4)21(24-6)11-10-20(5,27-21)13-16-15(18(19)23)12-17(22)25-16/h14-16,18-19,23H,7-13H2,1-6H3/t14-,15-,16-,18+,19-,20+,21-/m1/s1
BNHUHOPHFBZBEV-ANIPKSEFSA-N
[H][C@@]12C[C@]3(C)CC[C@@](OC)(O3)[C@H](C)[C@@H](O[Si](CC)(CC)CC)[C@@H](O)[C@]1([H])CC(=O)O2
C21H38O6Si
null
null
(1S,3R,7S,8S,9R,10R,11R)-8-hydroxy-11-methoxy-1,10-dimethyl-9-[(triethylsilyl)oxy]-4,14-dioxatricyclo[9.2.1.0³,⁷]tetradecan-5-one
null
null
null
InChI=1S/C17H22ClN5O5S/c1-19-17(24)16-13(10-15(18)21-22-16)20-12-6-5-11(28-8-7-27-3)9-14(12)23(2)29(4,25)26/h5-6,9-10H,7-8H2,1-4H3,(H,19,24)(H,20,21)/i1D3
BNHULSQWJSBUNZ-FIBGUPNXSA-N
[2H]C([2H])([2H])NC(=O)C1=C(NC2=C(C=C(OCCOC)C=C2)N(C)[S](C)(=O)=O)C=C(Cl)N=N1
C17H22ClN5O5S
[2H]C([2H])([2H])NC(=O)C1=C(NC2=C(C=C(OCCOC)C=C2)N(C)S(C)(=O)=O)C=C(Cl)N=N1
null
6-chloro-4-{[4-(2-methoxyethoxy)-2-(N-methylmethanesulfonamido)phenyl]amino}-N-(²H₃)methylpyridazine-3-carboxamide
null
null
null
InChI=1S/C65H65BN2/c1-60(2,3)42-26-28-43(29-27-42)67-55-31-30-47-59-58(55)66(52-36-48-50(38-56(52)67)63(8,9)34-32-61(48,4)5)53-37-49-51(64(10,11)35-33-62(49,6)7)39-57(53)68(59)54-23-17-16-22-46(54)65(47)44-20-14-12-18-40(44)24-25-41-19-13-15-21-45(41)65/h12-31,36-39H,32-35H2,1-11H3
BNIFLWRPOYQPDE-UHFFFAOYSA-N
CC(C)(C)C1=CC=C(C=C1)N1C2=CC3=C(C=C2B2C4=CC5=C(C=C4N4C6=CC=CC=C6C6(C7=CC=CC=C7C=CC7=CC=CC=C67)C6=CC=C1C2=C46)C(C)(C)CCC5(C)C)C(C)(C)CCC3(C)C
C65H65BN2
CC(C)(C)C1=CC=C(C=C1)N1C2=CC3=C(C=C2B2C4=CC5=C(C=C4N4C6=CC=CC=C6C6(C7=CC=CC=C7C=CC7=CC=CC=C67)C6=CC=C1C2=C46)C(C)(C)CCC5(C)C)C(C)(C)CCC3(C)C
null
24-(4-tert-butylphenyl)-5,5,8,8,28,28,31,31-octamethyl-12,24-diaza-1-boraspiro[nonacyclo[18.14.2.0²,¹¹.0⁴,⁹.0¹²,³⁶.0¹³,¹⁸.0²³,³⁵.0²⁵,³⁴.0²⁷,³²]hexatriacontane-19,2'-tricyclo[9.4.0.0³,⁸]pentadecane]-1'(15'),2,3',4(9),5',7',9',10,11',13,13',15,17,20,22,25,27(32),33,35-nonadecaene
null
null
null