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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/C17H17N5O/c1-2-6-14(7-3-1)18-17(21-10-12-23-13-11-21)22-16-9-5-4-8-15(16)19-20-22/h1-9H,10-13H2
BAAFLNRUUBDBEN-UHFFFAOYSA-N
C1CN(CCO1)C(=NC1=CC=CC=C1)N1N=NC2=CC=CC=C12
C17H17N5O
C1COCCN1C(=NC2=CC=CC=C2)N3C4=CC=CC=C4N=N3
1-(benzotriazol-1-yl)-1-morpholin-4-yl-N-phenylmethanimine
1-(1H-1,2,3-benzotriazol-1-yl)-1-(morpholin-4-yl)-N-phenylmethanimine
null
null
null
InChI=1S/C10H17N7O5/c11-7(18)4-6-9(20)14-5(8(19)15-6)2-1-3-13-10(12)16-17(21)22/h5-6H,1-4H2,(H2,11,18)(H,14,20)(H,15,19)(H3,12,13,16)/t5-,6-/m0/s1
BAAJZDVLEHFJDO-WDSKDSINSA-N
NC(=O)C[C@@H]1NC(=O)[C@H](CCCNC(=N)N[N](=O)=O)NC1=O
C10H17N7O5
NC(=O)CC1NC(=O)C(CCCNC(=N)NN(=O)=O)NC1=O
null
2-[(2S,5S)-5-[3-(N'-nitrocarbamimidamido)propyl]-3,6-dioxopiperazin-2-yl]acetamide
null
null
null
InChI=1S/C23H17F3N8O5S/c1-3-40(37,38)22-20(34-21(36)16-8-15(39-23(24,25)26)9-28-19(16)31-32-34)30-18-10-27-17(11-33(18)22)13-4-6-14(7-5-13)29-12(2)35/h4-11H,3H2,1-2H3,(H,29,35)
BAALIRCKFIDEHR-UHFFFAOYSA-N
CC[S](=O)(=O)C1=C(N=C2C=NC(=CN12)C1=CC=C(NC(C)=O)C=C1)N1N=NC2=NC=C(OC(F)(F)F)C=C2C1=O
C23H17F3N8O5S
null
null
N-{4-[3-(ethanesulfonyl)-2-[4-oxo-6-(trifluoromethoxy)-3H,4H-pyrido[2,3-d][1,2,3]triazin-3-yl]imidazo[1,2-a]pyrazin-6-yl]phenyl}acetamide
null
null
null
InChI=1S/C20H24FN3O2/c1-13(20(22)26)14-2-4-17(18(21)11-14)15-3-5-19(25)16(10-15)12-24-8-6-23-7-9-24/h2-5,10-11,13,23,25H,6-9,12H2,1H3,(H2,22,26)
BAAMXDKUPZHKKA-UHFFFAOYSA-N
CC(C(N)=O)C1=CC(F)=C(C=C1)C1=CC(CN2CCNCC2)=C(O)C=C1
C20H24FN3O2
null
null
2-{2-fluoro-4'-hydroxy-3'-[(piperazin-1-yl)methyl]-[1,1'-biphenyl]-4-yl}propanamide
null
null
null
InChI=1S/C24H22/c1-3-20-14-16-21(17-15-20)19(2)18-24(22-10-6-4-7-11-22)23-12-8-5-9-13-23/h4-18H,2-3H2,1H3
BAAPKIBHKMWLOE-UHFFFAOYSA-N
CCC1=CC=C(C=C1)C(=C)C=C(C1=CC=CC=C1)C1=CC=CC=C1
C24H22
null
null
1-(4,4-diphenylbuta-1,3-dien-2-yl)-4-ethylbenzene
null
null
null
InChI=1S/C33H18Cl3N5/c1-17-2-11-28-20(12-17)13-25(32(36)40-28)24-14-23(18-3-7-21(34)8-4-18)26(15-37)31-30(24)29(27(16-38)33(39)41-31)19-5-9-22(35)10-6-19/h2-14H,1H3,(H2,39,41)
BAAQYCNEHUPQQV-UHFFFAOYSA-N
CC1=CC2=C(C=C1)N=C(Cl)C(=C2)C1=CC(C2=CC=C(Cl)C=C2)=C(C#N)C2=C1C(C1=CC=C(Cl)C=C1)=C(C#N)C(N)=N2
C33H18Cl3N5
null
null
2'-amino-2-chloro-4',7'-bis(4-chlorophenyl)-6-methyl-[3,5'-biquinoline]-3',8'-dicarbonitrile
null
null
null
InChI=1S/C11H6Cl2N2.C11H8O2/c12-10-3-1-2-8(11(10)13)9-6-15-5-7(9)4-14;1-7-6-10(12)8-4-2-3-5-9(8)11(7)13/h1-3,5-6,15H;2-6H,1H3
BAAUBOOKWGURMD-UHFFFAOYSA-N
CC1=CC(=O)C2=CC=CC=C2C1=O.ClC1=CC=CC(C2=CNC=C2C#N)=C1Cl
C22H14Cl2N2O2
null
null
2-methyl-1,4-dihydronaphthalene-1,4-dione; 4-(2,3-dichlorophenyl)-1H-pyrrole-3-carbonitrile
null
null
null
InChI=1S/C26H34N2O2/c1-21(29)27-24-12-10-23(11-13-24)19-28-17-16-26(20-28,25-9-5-6-18-30-25)15-14-22-7-3-2-4-8-22/h2-4,7-8,10-13,25H,5-6,9,14-20H2,1H3,(H,27,29)
BAAVQUHRZHCZEI-UHFFFAOYSA-N
CC(=O)NC1=CC=C(C=C1)CN2CCC(C2)(CCC3=CC=CC=C3)C4CCCCO4
C26H34N2O2
CC(=O)NC1=CC=C(C=C1)CN2CCC(C2)(CCC3=CC=CC=C3)C4CCCCO4
N-[4-[[3-(oxan-2-yl)-3-(2-phenylethyl)pyrrolidin-1-yl]methyl]phenyl]acetamide
N-(4-{[3-(oxan-2-yl)-3-(2-phenylethyl)pyrrolidin-1-yl]methyl}phenyl)acetamide
null
null
null
InChI=1S/C10H14O5/c11-5-6-15-10(14)8-4-2-1-3-7(8)9(12)13/h1-2,7-8,11H,3-6H2,(H,12,13)
BAAWSCXJCQEWKQ-UHFFFAOYSA-N
OCCOC(=O)C1CC=CCC1C(O)=O
C10H14O5
null
null
6-[(2-hydroxyethoxy)carbonyl]cyclohex-3-ene-1-carboxylic acid
null
null
null
InChI=1S/C12H13F5N2O3/c1-6-5-7(9(20)18-3-4-22-2)10(21)19-8(6)11(13,14)12(15,16)17/h5H,3-4H2,1-2H3,(H,18,20)(H,19,21)
BABGEKXMDYQDLP-UHFFFAOYSA-N
COCCNC(=O)C1=CC(C)=C(NC1=O)C(F)(F)C(F)(F)F
C12H13F5N2O3
null
null
N-(2-methoxyethyl)-5-methyl-2-oxo-6-(1,1,2,2,2-pentafluoroethyl)-1,2-dihydropyridine-3-carboxamide
null
null
null
InChI=1S/C19H18F4S/c1-18(2,3)14-8-10-16(11-9-14)24-17(20)12-13-4-6-15(7-5-13)19(21,22)23/h4-12H,1-3H3/b17-12+
BABGYSDUIQIHNO-SFQUDFHCSA-N
CC(C)(C)C1=CC=C(S\C(F)=C\C2=CC=C(C=C2)C(F)(F)F)C=C1
C19H18F4S
null
null
1-tert-butyl-4-{[(E)-1-fluoro-2-[4-(trifluoromethyl)phenyl]ethenyl]sulfanyl}benzene
null
null
null
InChI=1S/C17H22N4O/c1-14(20-12-6-3-7-13-20)17(22)19-16-10-11-18-21(16)15-8-4-2-5-9-15/h2,4-5,8-11,14H,3,6-7,12-13H2,1H3,(H,19,22)
BABJAVDUTABFQG-UHFFFAOYSA-N
CC(N1CCCCC1)C(=O)NC1=CC=NN1C1=CC=CC=C1
C17H22N4O
null
null
N-(1-phenyl-1H-pyrazol-5-yl)-2-(piperidin-1-yl)propanamide
null
null
null
InChI=1S/C21H15N5/c1-4-17-15(8-12-24-17)18(5-1)25-21-16-3-2-9-23-20(16)13-19(26-21)14-6-10-22-11-7-14/h1-13,24H,(H,25,26)
BABKETJXBBSNPP-UHFFFAOYSA-N
C1=CC2=C(C=CN2)C(=C1)NC3=C4C=CC=NC4=CC(=N3)C5=CC=NC=C5
C21H15N5
C1=CC2=C(C=CN2)C(=C1)NC3=C4C=CC=NC4=CC(=N3)C5=CC=NC=C5
N-(1H-indol-4-yl)-7-pyridin-4-yl-1,6-naphthyridin-5-amine
N-(1H-indol-4-yl)-7-(pyridin-4-yl)-1,6-naphthyridin-5-amine
null
null
null
InChI=1S/C16H14O4/c1-11-5-7-15(14(10-11)12(2)17)20-16(18)8-6-13-4-3-9-19-13/h3-10H,1-2H3/b8-6+
BABKIWJVWCHTBS-SOFGYWHQSA-N
CC(=O)C1=C(OC(=O)\C=C\C2=CC=CO2)C=CC(C)=C1
C16H14O4
CC(=O)C1=C(OC(=O)C=CC2=CC=CO2)C=CC(C)=C1
null
2-acetyl-4-methylphenyl (2E)-3-(furan-2-yl)prop-2-enoate
null
null
null
InChI=1S/C24H20ClIN2O2S/c25-18-9-10-23(28-16-18)21(22(15-27)17-5-4-6-19(26)13-17)14-24(29)30-11-12-31-20-7-2-1-3-8-20/h1-10,13,16,21-22H,11-12,14H2/t21-,22+/m0/s1
BABKZUMHXQJQPR-FCHUYYIVSA-N
ClC1=CC=C(N=C1)[C@@H](CC(=O)OCCSC1=CC=CC=C1)[C@H](C#N)C1=CC(I)=CC=C1
C24H20ClIN2O2S
null
null
2-(phenylsulfanyl)ethyl (3S,4S)-3-(5-chloropyridin-2-yl)-4-cyano-4-(3-iodophenyl)butanoate
null
null
null
InChI=1S/CH3.ClH.Hg/h1H3;1H;/q;;+1/p-1/i;;1-3
BABMCXWQNSQAOC-SIUYXFDKSA-M
C[198Hg]Cl
CH3ClHg
null
null
chloro(methyl)(¹⁹⁸Hg)mercury
null
null
null
InChI=1S/C34H56O8S/c1-5-6-21-34(2,3)31(42-33-18-12-14-23-40-33)20-19-28-27(16-10-8-7-9-15-26(35)25-43(4,37)38)29(36)24-30(28)41-32-17-11-13-22-39-32/h8,10,19-20,27-28,30-33H,5-7,9,11-18,21-25H2,1-4H3/b10-8-,20-19+/t27-,28-,30-,31-,32?,33?/m1/s1
BABMGUOSQCYXFZ-XEYBJYLNSA-N
CCCCC(C)(C)[C@H](OC1CCCCO1)\C=C\[C@H]1[C@@H](CC(=O)[C@@H]1C\C=C/CCCC(=O)C[S](C)(=O)=O)OC1CCCCO1
C34H56O8S
CCCCC(C)(C)C(OC1CCCCO1)C=CC1C(CC(=O)C1CC=CCCCC(=O)CS(C)(=O)=O)OC1CCCCO1
null
(2R,3R,4R)-3-[(1E,3R)-4,4-dimethyl-3-(oxan-2-yloxy)oct-1-en-1-yl]-2-[(2Z)-8-methanesulfonyl-7-oxooct-2-en-1-yl]-4-(oxan-2-yloxy)cyclopentan-1-one
null
null
null
InChI=1S/C27H27N3O7/c1-16-11-29(26(34)28-25(16)33)17-10-18(13-36-15-24(31)32)30(12-17)27(35)37-14-23-21-8-4-2-6-19(21)20-7-3-5-9-22(20)23/h2-9,11,17-18,23H,10,12-15H2,1H3,(H,31,32)(H,28,33,34)/t17-,18+/m0/s1
BABRKJDXMZQMNB-ZWKOTPCHSA-N
CC1=CN([C@H]2C[C@H](COCC(O)=O)N(C2)C(=O)OCC2C3=CC=CC=C3C3=CC=CC=C23)C(=O)NC1=O
C27H27N3O7
null
null
2-{[(2R,4S)-1-{[(9H-fluoren-9-yl)methoxy]carbonyl}-4-(5-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)pyrrolidin-2-yl]methoxy}acetic acid
null
null
null
InChI=1S/C14H10N6O/c15-3-4-18-14(21)10-1-2-13-19-12(8-20(13)7-10)11-5-16-9-17-6-11/h1-2,5-9H,4H2,(H,18,21)
BABWVGHLZUWQAY-UHFFFAOYSA-N
O=C(NCC#N)C1=CN2C=C(N=C2C=C1)C1=CN=CN=C1
C14H10N6O
null
null
N-(cyanomethyl)-2-(pyrimidin-5-yl)imidazo[1,2-a]pyridine-6-carboxamide
null
null
null
InChI=1S/C45H76N14O16/c1-21(2)17-28(44(74)75)55-40(70)30-11-8-16-59(30)43(73)26(10-7-15-50-45(47)48)53-39(69)27(18-31(46)62)54-41(71)34(22(3)4)58-42(72)35(23(5)61)57-32(63)19-51-36(66)29(20-60)56-38(68)25(12-13-33(64)65)52-37(67)24-9-6-14-49-24/h21-30,34-35,49,60-61H,6-20H2,1-5H3,(H2,46,62)(H,51,66)(H,52,67)(H,53,69)(H...
BABYEWHHTXPUSB-VSYBHPIZSA-N
CC(C)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@@H]1CCCN1)[C@@H](C)O)C(C)C)C(O)=O
C45H76N14O16
null
null
(4S)-4-{[(1S)-1-[({[(1S,2R)-1-{[(1S)-1-{[(1S)-1-{[(2S)-5-carbamimidamido-1-[(2S)-2-{[(1S)-1-carboxy-3-methylbutyl]carbamoyl}pyrrolidin-1-yl]-1-oxopentan-2-yl]carbamoyl}-2-carbamoylethyl]carbamoyl}-2-methylpropyl]carbamoyl}-2-hydroxypropyl]carbamoyl}methyl)carbamoyl]-2-hydroxyethyl]carbamoyl}-4-{[(2S)-pyrrolidin-2-yl]fo...
null
null
null
InChI=1S/C24H20B.2C6H16P2.Fe.H2.H/c1-5-13-21(14-6-1)25(22-15-7-2-8-16-22,23-17-9-3-10-18-23)24-19-11-4-12-20-24;2*1-7(2)5-6-8(3)4;;;/h1-20H;2*5-6H2,1-4H3;;1H;/q-1;;;+1;;/i;;;;1+1D;1+1
BABZKSJJNGUYPL-KUIZRVCZSA-N
[2H-][Fe++]12345[2H][2H]1.C[P]2(C)CC[P]3(C)C.C[P]4(C)CC[P]5(C)C.C1=CC=[C-](C=C1)[B+3]([C-]1=CC=CC=C1)([C-]1=CC=CC=C1)[C-]1=CC=CC=C1
C36H55BFeP4
null
null
null
null
null
null
InChI=1S/C22H17Cl2IN2O/c23-15-6-3-13(4-7-15)14-5-8-16(18(24)12-14)17-9-10-20(17)27-22(28)21-19(25)2-1-11-26-21/h1-8,11-12,17,20H,9-10H2,(H,27,28)/t17-,20-/m0/s1
BABZLERDTLGVPN-PXNSSMCTSA-N
ClC1=CC=C(C=C1)C1=CC(Cl)=C(C=C1)[C@@H]1CC[C@@H]1NC(=O)C1=C(I)C=CC=N1
C22H17Cl2IN2O
ClC1=CC=C(C=C1)C1=CC(Cl)=C(C=C1)C1CCC1NC(=O)C1=C(I)C=CC=N1
null
N-[(1S,2S)-2-{3,4'-dichloro-[1,1'-biphenyl]-4-yl}cyclobutyl]-3-iodopyridine-2-carboxamide
null
null
null
InChI=1S/C20H12F8N2O2S/c1-33(31,32)15-9-30-8-12(10-3-2-4-29-7-10)16(15)18(23)17-13(21)5-11(6-14(17)22)19(24,25)20(26,27)28/h2-9,18H,1H3
BABZMYGNGPSSKS-UHFFFAOYSA-N
C[S](=O)(=O)C1=C(C(F)C2=C(F)C=C(C=C2F)C(F)(F)C(F)(F)F)C(=CN=C1)C1=CN=CC=C1
C20H12F8N2O2S
null
null
4-{[2,6-difluoro-4-(1,1,2,2,2-pentafluoroethyl)phenyl](fluoro)methyl}-5-methanesulfonyl-3,3'-bipyridine
null
null
null
InChI=1S/C20H21ClF2N6O3/c1-3-31-13-28(2)27-18-11-14(8-10-29(18)30)17-7-9-24-19(26-17)25-15-5-4-6-16(12-15)32-20(21,22)23/h4-12,27H,3,13H2,1-2H3,(H,24,25,26)
BABZOEORRYTGGF-UHFFFAOYSA-N
CCOCN(C)NC1=CC(=CC=[N]1=O)C1=NC(NC2=CC(OC(F)(F)Cl)=CC=C2)=NC=C1
C20H21ClF2N6O3
null
null
4-(2-{[3-(chlorodifluoromethoxy)phenyl]amino}pyrimidin-4-yl)-2-[2-(ethoxymethyl)-2-methylhydrazin-1-yl]-1λ⁵-pyridin-1-one
null
null
null
InChI=1S/C24H27NO4Se/c1-11-5-6-15(25-10-11)23-12(2)13(3)24(30-23)19-20(26)17-16-9-14(7-8-28-4)22(29-16)18(17)21(19)27/h5-6,10,14,16-18,22,27H,7-9H2,1-4H3
BABZQNZXUQKWGY-UHFFFAOYSA-N
COCCC1CC2OC1C1C2C(=O)C(=C1O)C1=C(C)C(C)=C([Se]1)C1=CC=C(C)C=N1
C24H27NO4Se
COCCC1CC2OC1C1C2C(=O)C(=C1O)C1=C(C)C(C)=C([Se]1)C1=CC=C(C)C=N1
null
4-[3,4-dimethyl-5-(5-methylpyridin-2-yl)selenophen-2-yl]-5-hydroxy-8-(2-methoxyethyl)-10-oxatricyclo[5.2.1.0²,⁶]dec-4-en-3-one
null
null
null
InChI=1S/C10H16O3/c11-9-6-4-8(5-7-9)2-1-3-10(12)13/h8H,1-7H2,(H,12,13)
BABZRFJCUNJVFI-UHFFFAOYSA-N
C1CC(=O)CCC1CCCC(=O)O
C10H16O3
C1CC(=O)CCC1CCCC(=O)O
4-(4-oxocyclohexyl)butanoic acid
4-(4-oxocyclohexyl)butanoic acid
null
{"jp":2}
null
InChI=1S/C21H30FNO3/c1-5-7-8-9-10-14-19(22)17-12-11-13-18(15-17)23(3)20(16-25-4)21(24)26-6-2/h11-16H,5-10H2,1-4H3/b19-14+,20-16-
BACFRIZAJQNCQY-KLVUCIMESA-N
CCCCCC\C=C(\F)C1=CC=CC(=C1)N(C)C(=C/OC)\C(=O)OCC
C21H30FNO3
null
null
ethyl (2Z)-2-({3-[(1E)-1-fluorooct-1-en-1-yl]phenyl}(methyl)amino)-3-methoxyprop-2-enoate
null
null
null
InChI=1S/C28H19F4N3O2S/c1-17-14-18(10-12-25(17)37-28(30,31)32)26-13-11-19(38-26)16-35(24-9-5-2-6-20(24)29)27(36)23-15-33-21-7-3-4-8-22(21)34-23/h2-15H,16H2,1H3
BACGXVKAGXKNDV-UHFFFAOYSA-N
CC1=C(C=CC(=C1)C2=CC=C(S2)CN(C3=CC=CC=C3F)C(=O)C4=NC5=CC=CC=C5N=C4)OC(F)(F)F
C28H19F4N3O2S
CC1=C(C=CC(=C1)C2=CC=C(S2)CN(C3=CC=CC=C3F)C(=O)C4=NC5=CC=CC=C5N=C4)OC(F)(F)F
N-(2-fluorophenyl)-N-[[5-[3-methyl-4-(trifluoromethoxy)phenyl]thiophen-2-yl]methyl]quinoxaline-2-carboxamide
N-(2-fluorophenyl)-N-({5-[3-methyl-4-(trifluoromethoxy)phenyl]thiophen-2-yl}methyl)quinoxaline-2-carboxamide
null
null
null
InChI=1S/C24H27ClFN3O2S/c1-7-16-22(27-29(5)23(16)25)17-11-15(3)21(12-14(17)2)31-13-18-19(26)9-8-10-20(18)28(4)24(30)32-6/h8-12H,7,13H2,1-6H3
BACHKVXNQVYQOZ-UHFFFAOYSA-N
CCC1=C(Cl)N(C)N=C1C1=C(C)C=C(OCC2=C(C=CC=C2F)N(C)C(=O)SC)C(C)=C1
C24H27ClFN3O2S
null
null
N-(2-{[4-(5-chloro-4-ethyl-1-methyl-1H-pyrazol-3-yl)-2,5-dimethylphenoxy]methyl}-3-fluorophenyl)-N-methyl(methylsulfanyl)formamide
null
null
null
InChI=1S/C11H12FI/c1-8(2)3-4-9-5-6-10(12)7-11(9)13/h5-7H,1,3-4H2,2H3
BACKJMIKZBFBAO-UHFFFAOYSA-N
CC(=C)CCC1=C(I)C=C(F)C=C1
C11H12FI
null
null
4-fluoro-2-iodo-1-(3-methylbut-3-en-1-yl)benzene
null
null
null
InChI=1S/C40H25N5S/c1-3-10-28(11-4-1)32-15-9-25-45-40(32)43-39(44-45)31-23-19-27(20-24-31)26-17-21-30(22-18-26)38-41-35(29-12-5-2-6-13-29)37-36(42-38)33-14-7-8-16-34(33)46-37/h1-25H
BACMHFHENDVGHN-UHFFFAOYSA-N
S1C2=CC=CC=C2C2=NC(=NC(=C12)C1=CC=CC=C1)C1=CC=C(C=C1)C1=CC=C(C=C1)C1=NN2C=CC=C(C2=N1)C1=CC=CC=C1
C40H25N5S
null
null
6-phenyl-4-(4'-{8-phenyl-[1,2,4]triazolo[1,5-a]pyridin-2-yl}-[1,1'-biphenyl]-4-yl)-8-thia-3,5-diazatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaene
null
null
null
InChI=1S/C24H24ClFN2O/c1-16-15-19(10-13-21(16)26)22(14-9-17-7-11-20(25)12-8-17)28-23(24(27)29)18-5-3-2-4-6-18/h2-8,10-13,15,22-23,28H,9,14H2,1H3,(H2,27,29)/t22-,23+/m0/s1
BACQGNVABVZDGI-XZOQPEGZSA-N
CC1=C(C=CC(=C1)[C@H](CCC2=CC=C(C=C2)Cl)N[C@H](C3=CC=CC=C3)C(=O)N)F
C24H24ClFN2O
CC1=C(C=CC(=C1)C(CCC2=CC=C(C=C2)Cl)NC(C3=CC=CC=C3)C(=O)N)F
(2R)-2-[[(1S)-3-(4-chlorophenyl)-1-(4-fluoro-3-methylphenyl)propyl]amino]-2-phenylacetamide
(2R)-2-{[(1S)-3-(4-chlorophenyl)-1-(4-fluoro-3-methylphenyl)propyl]amino}-2-phenylacetamide
{"alternativeParents":["CHEMONTID:0002309","CHEMONTID:0002363","CHEMONTID:0001091","CHEMONTID:0001100","CHEMONTID:0001099","CHEMONTID:0003899","CHEMONTID:0001031","CHEMONTID:0001030","CHEMONTID:0001662","CHEMONTID:0002228","CHEMONTID:0001517","CHEMONTID:0001516","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:000183...
{"ca":1,"ep":2,"us":2,"wo":1}
null
InChI=1S/C27H17ClF6N4O3/c1-13-21-23(37-41-13)22-19(28)6-3-7-20(22)38(24(21)39)18-5-2-4-14(8-18)12-35-25(40)36-17-10-15(26(29,30)31)9-16(11-17)27(32,33)34/h2-11H,12H2,1H3,(H2,35,36,40)
BACUNZMLAFKUQQ-UHFFFAOYSA-N
CC1=C2C(=NO1)C1=C(Cl)C=CC=C1N(C1=CC(CNC(=O)NC3=CC(=CC(=C3)C(F)(F)F)C(F)(F)F)=CC=C1)C2=O
C27H17ClF6N4O3
CC1=C2C(=NO1)C1=C(Cl)C=CC=C1N(C1=CC(CNC(=O)NC3=CC(=CC(=C3)C(F)(F)F)C(F)(F)F)=CC=C1)C2=O
null
1-[3,5-bis(trifluoromethyl)phenyl]-3-[(3-{9-chloro-3-methyl-4-oxo-4H,5H-[1,2]oxazolo[4,3-c]quinolin-5-yl}phenyl)methyl]urea
null
null
null
InChI=1S/C28H32N2O4/c1-19(25(31)21-12-7-5-8-13-21)29(3)27(33)23-16-11-17-24(18-23)28(34)30(4)20(2)26(32)22-14-9-6-10-15-22/h5-20,25-26,31-32H,1-4H3/t19-,20-,25-,26-/m0/s1
BACXKXCINSSOHK-HKDRDPIHSA-N
C[C@@H]([C@H](O)C1=CC=CC=C1)N(C)C(=O)C1=CC(=CC=C1)C(=O)N(C)[C@@H](C)[C@H](O)C1=CC=CC=C1
C28H32N2O4
null
null
N1,N3-bis[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-N1,N3-dimethylbenzene-1,3-dicarboxamide
null
null
null
InChI=1S/C31H32ClN6O8P/c1-2-43-30(41)21(15-18-9-4-3-5-10-18)37-47(42,46-22-14-8-12-19-11-6-7-13-20(19)22)44-16-23-25(39)26(40)29(45-23)38-28-24(36-31(38)32)27(33)34-17-35-28/h3-14,17,21,23,25-26,29,39-40H,2,15-16H2,1H3,(H,37,42)(H2,33,34,35)/t21-,23+,25+,26+,29+,47?/m0/s1
BADHDFLFRSHLFW-BACJAYKASA-N
CCOC(=O)[C@H](CC1=CC=CC=C1)N[P](=O)(OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C(Cl)=NC2=C(N)N=CN=C12)OC1=CC=CC2=C1C=CC=C2
C31H32ClN6O8P
null
null
ethyl (2S)-2-[({[(2R,3S,4R,5R)-5-(6-amino-8-chloro-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(naphthalen-1-yloxy)phosphoryl)amino]-3-phenylpropanoate
null
null
null
InChI=1S/C15H14ClN5O2S3/c1-8-3-5-10(6-4-8)26(22,23)20-14-18-9(2)12(16)13(19-14)21-11(17)7-25-15(21)24/h3-6,17H,7H2,1-2H3,(H,18,19,20)
BADIOUGKSWESCX-UHFFFAOYSA-N
CC1=CC=C(C=C1)[S](=O)(=O)NC1=NC(C)=C(Cl)C(=N1)N1C(=N)CSC1=S
C15H14ClN5O2S3
null
null
N-[5-chloro-4-(4-imino-2-sulfanylidene-1,3-thiazolidin-3-yl)-6-methylpyrimidin-2-yl]-4-methylbenzene-1-sulfonamide
null
null
null
InChI=1S/C22H19F5N6O2S/c1-3-5-12-8-13(9-28-18(12)22(25,26)27)16-11-36-20(29-16)35-10-15-14(19(23)24)6-4-7-17(15)33-21(34)32(2)30-31-33/h4,6-9,11,19H,3,5,10H2,1-2H3
BADITFCXGDLZRU-UHFFFAOYSA-N
CCCC1=CC(=CN=C1C(F)(F)F)C1=CSC(OCC2=C(C=CC=C2C(F)F)N2N=NN(C)C2=O)=N1
C22H19F5N6O2S
null
null
1-[3-(difluoromethyl)-2-[({4-[5-propyl-6-(trifluoromethyl)pyridin-3-yl]-1,3-thiazol-2-yl}oxy)methyl]phenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C15H29N5O6/c1-14(2,3)25-12(23)19-17-10(21)8-7-9(16)11(22)18-20-13(24)26-15(4,5)6/h9H,7-8,16H2,1-6H3,(H,17,21)(H,18,22)(H,19,23)(H,20,24)/t9-/m0/s1
BADKCYPXTAJNAZ-VIFPVBQESA-N
CC(C)(C)OC(=O)NNC(=O)CC[C@@H](C(=O)NNC(=O)OC(C)(C)C)N
C15H29N5O6
CC(C)(C)OC(=O)NNC(=O)CCC(C(=O)NNC(=O)OC(C)(C)C)N
tert-butyl N-[[(2S)-2-amino-5-[2-[(2-methylpropan-2-yl)oxycarbonyl]hydrazinyl]-5-oxopentanoyl]amino]carbamate
(2S)-2-amino-N'-[(tert-butoxy)carbonyl]-5-({[(tert-butoxy)carbonyl]amino}amino)-5-oxopentanehydrazide
null
null
null
InChI=1S/C29H32F3N7O5S2/c1-17-11-18(2)39(34-17)15-28(40)38-8-5-19(6-9-38)27-14-24(36-45-27)23-13-26(44-35-23)20-3-4-25-21(12-20)22(7-10-43-25)33-37-46(41,42)16-29(30,31)32/h3-4,11-12,14,19,26,37H,5-10,13,15-16H2,1-2H3
BADLVTFVKHSYSQ-UHFFFAOYSA-N
CC1=NN(CC(=O)N2CCC(CC2)C2=CC(=NS2)C2=NOC(C2)C2=CC=C3OCCC(=NN[S](=O)(=O)CC(F)(F)F)C3=C2)C(C)=C1
C29H32F3N7O5S2
CC1=NN(CC(=O)N2CCC(CC2)C2=CC(=NS2)C2=NOC(C2)C2=CC=C3OCCC(=NNS(=O)(=O)CC(F)(F)F)C3=C2)C(C)=C1
null
N'-{6-[3-(5-{1-[2-(3,5-dimethyl-1H-pyrazol-1-yl)acetyl]piperidin-4-yl}-1,2-thiazol-3-yl)-4,5-dihydro-1,2-oxazol-5-yl]-3,4-dihydro-2H-1-benzopyran-4-ylidene}-2,2,2-trifluoroethane-1-sulfonohydrazide
null
null
null
InChI=1S/C27H32N2O2.ClH/c1-19-3-2-4-21(17-19)18-28-14-11-20(12-15-28)5-9-25(30)23-8-6-22-7-10-26(31)29-16-13-24(23)27(22)29;/h2-4,6,8,17,20H,5,7,9-16,18H2,1H3;1H
BADMZKFEQCFTMZ-UHFFFAOYSA-N
Cl.CC1=CC=CC(CN2CCC(CCC(=O)C3=C4CCN5C4=C(CCC5=O)C=C3)CC2)=C1
C27H33ClN2O2
null
null
5-(3-{1-[(3-methylphenyl)methyl]piperidin-4-yl}propanoyl)-1-azatricyclo[6.3.1.0⁴,¹²]dodeca-4,6,8(12)-trien-11-one hydrochloride
null
null
null
InChI=1S/C14H15ClN4O/c1-9(7-16)18-14-12(8-17-19(14)2)11-5-4-10(20-3)6-13(11)15/h4-6,8-9,18H,1-3H3
BADQSHKISIMOLN-UHFFFAOYSA-N
COC1=CC(Cl)=C(C=C1)C1=C(NC(C)C#N)N(C)N=C1
C14H15ClN4O
null
null
2-{[4-(2-chloro-4-methoxyphenyl)-1-methyl-1H-pyrazol-5-yl]amino}propanenitrile
null
null
null
InChI=1S/CH2O3.Ce.Li.4H2O/c2-1(3)4;;;;;;/h(H2,2,3,4);;;4*1H2/p-2
BADUFZFPHLDKLX-UHFFFAOYSA-L
[Ce].O.O.O.O.[O-]C([O-])=O.[Li]
CH8CeLiO7
null
null
cerium tetrahydrate lithium carbonate
null
null
null
InChI=1S/C26H24Cl2N4O3S/c1-14(2)16-6-5-7-22(32-26(33)31(3)29-30-32)19(16)13-34-24-12-20(27)17(10-21(24)28)18-11-23(15-8-9-15)35-25(18)36-4/h5-7,10-12,15H,1,8-9,13H2,2-4H3
BADVYCPBMHOVFT-UHFFFAOYSA-N
CSC1=C(C=C(O1)C1CC1)C1=C(Cl)C=C(OCC2=C(C=CC=C2C(C)=C)N2N=NN(C)C2=O)C(Cl)=C1
C26H24Cl2N4O3S
null
null
1-[2-({2,5-dichloro-4-[5-cyclopropyl-2-(methylsulfanyl)furan-3-yl]phenoxy}methyl)-3-(prop-1-en-2-yl)phenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C23H18F6IN5O3/c1-4-18-31-19(20(38-18)23(27,28)29)12-9-14(22(24,25)26)17(8-11(12)2)37-10-13-15(30)6-5-7-16(13)35-21(36)34(3)32-33-35/h5-9H,4,10H2,1-3H3
BAEBWNOLPOSLIZ-UHFFFAOYSA-N
CCC1=NC(=C(O1)C(F)(F)F)C1=CC(=C(OCC2=C(C=CC=C2I)N2N=NN(C)C2=O)C=C1C)C(F)(F)F
C23H18F6IN5O3
null
null
1-[2-({4-[2-ethyl-5-(trifluoromethyl)-1,3-oxazol-4-yl]-5-methyl-2-(trifluoromethyl)phenoxy}methyl)-3-iodophenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C22H19NOS/c1-16-11-13-17(14-12-16)20-15-25-21-10-6-5-9-19(21)23(20)22(24)18-7-3-2-4-8-18/h2-14,20H,15H2,1H3
BAEDRJRLMGLRHW-UHFFFAOYSA-N
CC1=CC=C(C=C1)C1CSC2=CC=CC=C2N1C(=O)C1=CC=CC=C1
C22H19NOS
null
null
4-benzoyl-3-(4-methylphenyl)-3,4-dihydro-2H-1,4-benzothiazine
null
null
null
InChI=1S/C24H21Cl3N2O7S2/c1-15(30)20-13-17(28-37(31,32)23-12-16(25)2-7-21(23)26)14-22(27)24(20)36-18-3-5-19(6-4-18)38(33,34)29-8-10-35-11-9-29/h2-7,12-14,28H,8-11H2,1H3
BAEDSZCAGILPFN-UHFFFAOYSA-N
CC(=O)C1=C(OC2=CC=C(C=C2)[S](=O)(=O)N2CCOCC2)C(Cl)=CC(N[S](=O)(=O)C2=C(Cl)C=CC(Cl)=C2)=C1
C24H21Cl3N2O7S2
null
null
N-{3-acetyl-5-chloro-4-[4-(morpholine-4-sulfonyl)phenoxy]phenyl}-2,5-dichlorobenzene-1-sulfonamide
null
null
null
InChI=1S/C30H35NO3S/c1-21(2)26-30(24-17-11-7-12-18-24,25-19-13-8-14-20-25)34-28(32)31(26)27(35-5)29(33,22(3)4)23-15-9-6-10-16-23/h6-22,26-27,33H,1-5H3/t26-,27-,29-/m0/s1
BAEDZPKCSMNOPV-YCVJPRETSA-N
CC(C)[C@H]1C(OC(=O)N1[C@H]([C@@](C2=CC=CC=C2)(C(C)C)O)SC)(C3=CC=CC=C3)C4=CC=CC=C4
C30H35NO3S
CC(C)C1C(OC(=O)N1C(C(C2=CC=CC=C2)(C(C)C)O)SC)(C3=CC=CC=C3)C4=CC=CC=C4
(4S)-3-[(1S,2S)-2-hydroxy-3-methyl-1-methylsulfanyl-2-phenylbutyl]-5,5-diphenyl-4-propan-2-yl-1,3-oxazolidin-2-one
(4S)-3-[(1S,2S)-2-hydroxy-3-methyl-1-(methylsulfanyl)-2-phenylbutyl]-5,5-diphenyl-4-(propan-2-yl)-1,3-oxazolidin-2-one
{"alternativeParents":["CHEMONTID:0002811","CHEMONTID:0000196","CHEMONTID:0001670","CHEMONTID:0001162","CHEMONTID:0001666","CHEMONTID:0003260","CHEMONTID:0004140","CHEMONTID:0003862","CHEMONTID:0004139","CHEMONTID:0000278","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0001831","CHEMONTID:0003073"],"directParent":"...
null
null
InChI=1S/C25H21FN6O3/c1-4-6-14-35-24-16-20(34-13-5-2)8-9-21(24)23-11-12-31(27-23)19-7-10-22(26)18(15-19)17-32-25(33)30(3)28-29-32/h2,7-12,15-16H,13-14,17H2,1,3H3
BAEGYLZQQXMYGG-UHFFFAOYSA-N
CC#CCOC1=C(C=CC(OCC#C)=C1)C1=NN(C=C1)C1=CC(CN2N=NN(C)C2=O)=C(F)C=C1
C25H21FN6O3
null
null
1-[(5-{3-[2-(but-2-yn-1-yloxy)-4-(prop-2-yn-1-yloxy)phenyl]-1H-pyrazol-1-yl}-2-fluorophenyl)methyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C44H57N5O3S2.BrH/c1-5-7-25-44(26-8-6-2)33-54(51,52)40-24-23-38(48(3)4)31-39(40)41(47-44)35-20-16-22-37(30-35)46-43(53)45-27-14-9-10-15-28-49-29-17-21-36(32-49)42(50)34-18-12-11-13-19-34;/h11-13,16-24,29-32,41,47H,5-10,14-15,25-28,33H2,1-4H3,(H-,45,46,53);1H
BAEJXBPSIPBOAJ-UHFFFAOYSA-N
[Br-].CCCCC1(CCCC)C[S](=O)(=O)C2=CC=C(C=C2C(N1)C1=CC(NC(=S)NCCCCCC[N+]2=CC=CC(=C2)C(=O)C2=CC=CC=C2)=CC=C1)N(C)C
C44H58BrN5O3S2
null
null
3-benzoyl-1-{6-[({3-[3,3-dibutyl-7-(dimethylamino)-1,1-dioxo-2,3,4,5-tetrahydro-1λ⁶,4-benzothiazepin-5-yl]phenyl}carbamothioyl)amino]hexyl}pyridin-1-ium bromide
null
null
null
InChI=1S/C22H24O7/c23-14-22-20(24)28-15-21(22,25)19(27-12-17-9-5-2-6-10-17)18(29-22)13-26-11-16-7-3-1-4-8-16/h1-10,18-19,23,25H,11-15H2/t18-,19-,21-,22+/m1/s1
BAEKNEXHDHDKKL-CZAYHTPWSA-N
OC[C@@]12O[C@H](COCC3=CC=CC=C3)[C@@H](OCC3=CC=CC=C3)[C@]1(O)COC2=O
C22H24O7
C1C2(C(C(OC2(C(=O)O1)CO)COCC3=CC=CC=C3)OCC4=CC=CC=C4)O
(2R,3R,3aR,6aR)-3a-hydroxy-6a-(hydroxymethyl)-3-phenylmethoxy-2-(phenylmethoxymethyl)-3,4-dihydro-2H-furo[3,4-b]furan-6-one
(2R,3R,3aR,6aR)-3-(benzyloxy)-2-[(benzyloxy)methyl]-3a-hydroxy-6a-(hydroxymethyl)-hexahydrofuro[2,3-c]furan-6-one
{"alternativeParents":["CHEMONTID:0002542","CHEMONTID:0001816","CHEMONTID:0001540","CHEMONTID:0001245","CHEMONTID:0001670","CHEMONTID:0001967","CHEMONTID:0001238","CHEMONTID:0004140","CHEMONTID:0001137","CHEMONTID:0001167","CHEMONTID:0000286","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0001831"],"directParent":"...
null
null
InChI=1S/C20H20N2O9/c1-27-17(23)13-7-5-11(9-15(13)21-19(25)29-3)31-12-6-8-14(18(24)28-2)16(10-12)22-20(26)30-4/h5-10H,1-4H3,(H,21,25)(H,22,26)
BAEMBANPVQJMPQ-UHFFFAOYSA-N
COC(=O)NC1=C(C=CC(OC2=CC(NC(=O)OC)=C(C=C2)C(=O)OC)=C1)C(=O)OC
C20H20N2O9
null
null
methyl 4-[4-(methoxycarbonyl)-3-[(methoxycarbonyl)amino]phenoxy]-2-[(methoxycarbonyl)amino]benzoate
null
null
null
InChI=1S/C19H17ClO4S/c1-19(2,18(23)24)25-14-7-3-12(4-8-14)5-10-16(21)15-9-6-13(20)11-17(15)22/h3-11,22H,1-2H3,(H,23,24)/b10-5+
BAENXNTVITXYEM-BJMVGYQFSA-N
CC(C)(SC1=CC=C(\C=C\C(=O)C2=C(O)C=C(Cl)C=C2)C=C1)C(O)=O
C19H17ClO4S
CC(C)(SC1=CC=C(C=CC(=O)C2=C(O)C=C(Cl)C=C2)C=C1)C(O)=O
2-[4-[(E)-3-(4-chloro-2-hydroxyphenyl)-3-oxoprop-1-enyl]phenyl]sulfanyl-2-methylpropanoic acid
2-({4-[(1E)-3-(4-chloro-2-hydroxyphenyl)-3-oxoprop-1-en-1-yl]phenyl}sulfanyl)-2-methylpropanoic acid
{"intermediateNodes":[],"alternativeParents":["CHEMONTID:0003496","CHEMONTID:0000476","CHEMONTID:0003670","CHEMONTID:0000321","CHEMONTID:0002359","CHEMONTID:0002770","CHEMONTID:0000037","CHEMONTID:0003863","CHEMONTID:0001099","CHEMONTID:0004647","CHEMONTID:0004646","CHEMONTID:0001030","CHEMONTID:0001363","CHEMONTID:000...
{"us":10}
null
InChI=1S/2C7H8N3S.Ni/c2*8-10-7(11)9-6-4-2-1-3-5-6;/h2*1-5,9H,8H2;/q2*-1;+2
BAEQRIJXQZMVEU-UHFFFAOYSA-N
N(C1=[S][Ni++]2([NH2][N-]1)[NH2][N-]C(NC1=CC=CC=C1)=[S]2)C1=CC=CC=C1
C14H16N6NiS2
null
null
null
null
null
null
InChI=1S/C15H13F3N4O4/c1-25-8-3-5-10(19-7-8)13(23)22-21-12-9(14(24)26-2)4-6-11(20-12)15(16,17)18/h3-7H,1-2H3,(H,20,21)(H,22,23)
BAERMVPRSOSVAC-UHFFFAOYSA-N
COC(=O)C1=C(NNC(=O)C2=CC=C(OC)C=N2)N=C(C=C1)C(F)(F)F
C15H13F3N4O4
null
null
methyl 2-[(5-methoxypyridin-2-yl)hydrazido]-6-(trifluoromethyl)pyridine-3-carboxylate
null
null
null
InChI=1S/C18H19N3O2S/c1-18(2,17(22)23-3)21-15-11-19-10-9-14(15)16(20-21)24-12-13-7-5-4-6-8-13/h4-11H,12H2,1-3H3
BAEVUJZYHSHFOF-UHFFFAOYSA-N
CC(C)(C(=O)OC)N1C2=C(C=CN=C2)C(=N1)SCC3=CC=CC=C3
C18H19N3O2S
CC(C)(C(=O)OC)N1C2=C(C=CN=C2)C(=N1)SCC3=CC=CC=C3
methyl 2-(3-benzylsulfanylpyrazolo[3,4-c]pyridin-1-yl)-2-methylpropanoate
methyl 2-[3-(benzylsulfanyl)-1H-pyrazolo[3,4-c]pyridin-1-yl]-2-methylpropanoate
null
null
null
InChI=1S/C6H4F2N4S4/c1-13-5-11-9-2(14-5)3-10-12-6(15-3)16-4(7)8/h4H,1H3
BAEZNNRRZGXRPP-UHFFFAOYSA-N
CSC1=NN=C(S1)C1=NN=C(SC(F)F)S1
C6H4F2N4S4
CSC1=NN=C(S1)C1=NN=C(SC(F)F)S1
null
2-{5-[(difluoromethyl)sulfanyl]-1,3,4-thiadiazol-2-yl}-5-(methylsulfanyl)-1,3,4-thiadiazole
null
null
null
InChI=1S/C26H25N5O3/c1-16-4-5-18(10-17(16)2)25-24(28-15-34-25)26(32)30-20-13-29-31(14-20)9-8-19-12-27-23-7-6-21(33-3)11-22(19)23/h4-7,10-15,27H,8-9H2,1-3H3,(H,30,32)
BAFAMKJJXOTHLN-UHFFFAOYSA-N
CC1=C(C=C(C=C1)C2=C(N=CO2)C(=O)NC3=CN(N=C3)CCC4=CNC5=C4C=C(C=C5)OC)C
C26H25N5O3
COc1ccc2[nH]cc(CCn3cc(NC(=O)c4ncoc4-c4ccc(C)c(C)c4)cn3)c2c1
5-(3,4-dimethylphenyl)-N-[1-[2-(5-methoxy-1H-indol-3-yl)ethyl]pyrazol-4-yl]-1,3-oxazole-4-carboxamide
5-(3,4-dimethylphenyl)-N-{1-[2-(5-methoxy-1H-indol-3-yl)ethyl]-1H-pyrazol-4-yl}-1,3-oxazole-4-carboxamide
null
{"ca":1,"cn":2,"ep":1,"jp":2,"us":2,"wo":1}
null
InChI=1S/C24H26F3N3O3/c1-15-13-16(32-2)7-8-19(15)30-11-9-18-22(30)17-5-3-6-20(33-14-24(25,26)27)21(17)29-23(18)28-10-4-12-31/h3,5-8,13,31H,4,9-12,14H2,1-2H3,(H,28,29)
BAFBCFYFQLBCHO-UHFFFAOYSA-N
CC1=C(C=CC(=C1)OC)N2CCC3=C2C4=C(C(=CC=C4)OCC(F)(F)F)N=C3NCCCO
C24H26F3N3O3
CC1=C(C=CC(=C1)OC)N2CCC3=C2C4=C(C(=CC=C4)OCC(F)(F)F)N=C3NCCCO
3-[[1-(4-methoxy-2-methylphenyl)-6-(2,2,2-trifluoroethoxy)-2,3-dihydropyrrolo[3,2-c]quinolin-4-yl]amino]propan-1-ol
3-{[1-(4-methoxy-2-methylphenyl)-6-(2,2,2-trifluoroethoxy)-1H,2H,3H-pyrrolo[3,2-c]quinolin-4-yl]amino}propan-1-ol
{"alternativeParents":["CHEMONTID:0003902","CHEMONTID:0004537","CHEMONTID:0003999","CHEMONTID:0004670","CHEMONTID:0004742","CHEMONTID:0004113","CHEMONTID:0003964","CHEMONTID:0000138","CHEMONTID:0000128","CHEMONTID:0000283","CHEMONTID:0003899","CHEMONTID:0003886","CHEMONTID:0004144","CHEMONTID:0002460","CHEMONTID:000413...
{"ep":1,"us":1}
null
InChI=1S/C36H25NO/c1-3-8-25(9-4-1)27-14-19-30(20-15-27)37-31-21-16-28(17-22-31)32-12-7-13-34-36(32)33-23-18-29(24-35(33)38-34)26-10-5-2-6-11-26/h1-24,37H
BAFCDXGJPXJWQE-UHFFFAOYSA-N
N(C1=CC=C(C=C1)C1=CC=CC=C1)C1=CC=C(C=C1)C1=C2C(OC3=CC(=CC=C23)C2=CC=CC=C2)=CC=C1
C36H25NO
N(C1=CC=C(C=C1)C1=CC=CC=C1)C1=CC=C(C=C1)C1=C2C(OC3=CC(=CC=C23)C2=CC=CC=C2)=CC=C1
null
N-(4-{11-phenyl-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaen-3-yl}phenyl)-[1,1'-biphenyl]-4-amine
null
null
null
InChI=1S/C26H33N5O3S/c1-17(2)28-29(3)15-24(33)31-13-11-18(12-14-31)25-27-21(16-35-25)26(34)30(4)22-9-10-23(32)20-8-6-5-7-19(20)22/h5-8,16,18,22H,9-15H2,1-4H3
BAFIFBIOWWKJAY-UHFFFAOYSA-N
CN(CC(=O)N1CCC(CC1)C1=NC(=CS1)C(=O)N(C)C1CCC(=O)C2=CC=CC=C12)N=C(C)C
C26H33N5O3S
null
null
N-methyl-2-(1-{2-[1-methyl-2-(propan-2-ylidene)hydrazin-1-yl]acetyl}piperidin-4-yl)-N-(4-oxo-1,2,3,4-tetrahydronaphthalen-1-yl)-1,3-thiazole-4-carboxamide
null
null
null
InChI=1S/C24H19FN2O4S2/c1-16-22(28)26(14-18-8-12-21(13-9-18)33(2,30)31)24(29)27-15-20(32-23(16)27)5-3-4-17-6-10-19(25)11-7-17/h6-13,15H,4,14H2,1-2H3
BAFLZAHESTVSNY-UHFFFAOYSA-N
CC1=C2N(C=C(S2)C#CCC3=CC=C(C=C3)F)C(=O)N(C1=O)CC4=CC=C(C=C4)S(=O)(=O)C
C24H19FN2O4S2
CC1=C2N(C=C(S2)C#CCC3=CC=C(C=C3)F)C(=O)N(C1=O)CC4=CC=C(C=C4)S(=O)(=O)C
2-[3-(4-fluorophenyl)prop-1-ynyl]-8-methyl-6-[(4-methylsulfonylphenyl)methyl]-[1,3]thiazolo[3,2-c]pyrimidine-5,7-dione
2-[3-(4-fluorophenyl)prop-1-yn-1-yl]-6-[(4-methanesulfonylphenyl)methyl]-8-methyl-5H,6H,7H-[1,3]thiazolo[3,2-c]pyrimidine-5,7-dione
{"alternativeParents":["CHEMONTID:0000291","CHEMONTID:0001100","CHEMONTID:0001031","CHEMONTID:0003890","CHEMONTID:0000095","CHEMONTID:0000505","CHEMONTID:0004144","CHEMONTID:0000517","CHEMONTID:0000160","CHEMONTID:0004139","CHEMONTID:0000323","CHEMONTID:0000278","CHEMONTID:0001517","CHEMONTID:0003940","CHEMONTID:000415...
{"ca":2,"ep":3,"jp":1,"us":3,"wo":5}
null
InChI=1S/C22H17ClFN7O2S/c1-10-28-4-5-31(10)14-2-3-16(15(23)9-14)29-21(33)18-17(30-22(34-18)20(27)32)11-6-12(19(25)26)8-13(24)7-11/h2-9H,1H3,(H3,25,26)(H2,27,32)(H,29,33)
BAFNSMZPUYLOLW-UHFFFAOYSA-N
CC1=NC=CN1C1=CC(Cl)=C(NC(=O)C2=C(N=C(S2)C(N)=O)C2=CC(=CC(F)=C2)C(N)=N)C=C1
C22H17ClFN7O2S
null
null
4-(3-carbamimidoyl-5-fluorophenyl)-N5-[2-chloro-4-(2-methyl-1H-imidazol-1-yl)phenyl]-1,3-thiazole-2,5-dicarboxamide
null
null
null
InChI=1S/C18H23N7O2/c1-12(10-26-2)25-11-21-16-15(13-3-4-14(19)20-9-13)22-18(23-17(16)25)24-5-7-27-8-6-24/h3-4,9,11-12H,5-8,10H2,1-2H3,(H2,19,20)
BAFQTYIRJNMREC-UHFFFAOYSA-N
COCC(C)N1C=NC2=C(N=C(N=C12)N1CCOCC1)C1=CN=C(N)C=C1
C18H23N7O2
CC(COC)N1C=NC2=C(N=C(N=C21)N3CCOCC3)C4=CN=C(C=C4)N
5-[9-(1-methoxypropan-2-yl)-2-morpholin-4-ylpurin-6-yl]pyridin-2-amine
5-[9-(1-methoxypropan-2-yl)-2-(morpholin-4-yl)-9H-purin-6-yl]pyridin-2-amine
{"intermediateNodes":[],"alternativeParents":["CHEMONTID:0000245","CHEMONTID:0003901","CHEMONTID:0001262","CHEMONTID:0000283","CHEMONTID:0002311","CHEMONTID:0000392","CHEMONTID:0003886","CHEMONTID:0004144","CHEMONTID:0004140","CHEMONTID:0001167","CHEMONTID:0004139","CHEMONTID:0002450","CHEMONTID:0004150"],"substituents...
{"wo":1,"us":1}
null
InChI=1S/C20H15Br2N3OS2/c1-2-17-23-24-20(28-17)25-18(26)16(11-12-7-3-5-9-14(12)21)27-19(25)13-8-4-6-10-15(13)22/h3-11,19H,2H2,1H3
BAFUKNVHWFOMTQ-UHFFFAOYSA-N
CCC1=NN=C(S1)N1C(SC(=CC2=C(Br)C=CC=C2)C1=O)C1=C(Br)C=CC=C1
C20H15Br2N3OS2
null
null
2-(2-bromophenyl)-5-[(2-bromophenyl)methylidene]-3-(5-ethyl-1,3,4-thiadiazol-2-yl)-1,3-thiazolidin-4-one
null
null
null
InChI=1S/C17H25NO3S/c1-5-9-15(22(19,20)17(2,3)4)14-12-21-16(18-14)13-10-7-6-8-11-13/h6-8,10-11,14-15H,5,9,12H2,1-4H3/t14-,15-/m1/s1
BAFXMYORNHQQBG-HUUCEWRRSA-N
[H][C@@]1(COC(=N1)C1=CC=CC=C1)[C@@H](CCC)[S](=O)(=O)C(C)(C)C
C17H25NO3S
[H]C1(COC(=N1)C1=CC=CC=C1)C(CCC)S(=O)(=O)C(C)(C)C
(4R)-4-[(1R)-1-tert-butylsulfonylbutyl]-2-phenyl-4,5-dihydro-1,3-oxazole
(4R)-4-[(1R)-1-(2-methylpropane-2-sulfonyl)butyl]-2-phenyl-4,5-dihydro-1,3-oxazole
{"alternativeParents":["CHEMONTID:0000505","CHEMONTID:0000084","CHEMONTID:0003633","CHEMONTID:0004140","CHEMONTID:0004139","CHEMONTID:0000323","CHEMONTID:0000278","CHEMONTID:0003940","CHEMONTID:0004150"],"directParent":"CHEMONTID:0002279","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecularFramework":"Aromat...
null
null
InChI=1S/C18H15ClF2N2O/c1-10-18(14-6-5-13(24-3)9-15(14)19)23(11(2)22-10)12-4-7-16(20)17(21)8-12/h4-9H,1-3H3
BAFXODNGNWFAQN-UHFFFAOYSA-N
COC1=CC(Cl)=C(C=C1)C1=C(C)N=C(C)N1C1=CC(F)=C(F)C=C1
C18H15ClF2N2O
null
null
5-(2-chloro-4-methoxyphenyl)-1-(3,4-difluorophenyl)-2,4-dimethyl-1H-imidazole
null
null
null
InChI=1S/C21H18O6.2C4H4N2/c22-16-4-10-1-11-5-17(23)19(25)7-13(11)3-15-9-21(27)20(26)8-14(15)2-12(10)6-18(16)24;2*1-2-6-4-3-5-1/h4-9,22-27H,1-3H2;2*1-4H
BAFZISKTNNJNFG-UHFFFAOYSA-N
C1=CN=CC=N1.C1=CN=CC=N1.OC1=C(O)C=C2CC3=CC(O)=C(O)C=C3CC3=CC(O)=C(O)C=C3CC2=C1
C29H26N4O6
null
null
bis(pyrazine); tetracyclo[15.4.0.0³,⁸.0¹⁰,¹⁵]henicosa-1(21),3,5,7,10,12,14,17,19-nonaene-5,6,12,13,19,20-hexol
null
null
null
InChI=1S/C23H25ClN4O5/c1-4-32-19(15-7-5-6-8-17(15)24)13-26-20-16(21(29)28-23(2,3)22(30)31)11-14(12-25-20)18-9-10-27-33-18/h5-12,19H,4,13H2,1-3H3,(H,25,26)(H,28,29)(H,30,31)
BAGBBJQKYZOWJK-UHFFFAOYSA-N
CCOC(CNC1=C(C=C(C=N1)C1=CC=NO1)C(=O)NC(C)(C)C(O)=O)C1=C(Cl)C=CC=C1
C23H25ClN4O5
null
null
2-[(2-{[2-(2-chlorophenyl)-2-ethoxyethyl]amino}-5-(1,2-oxazol-5-yl)pyridin-3-yl)formamido]-2-methylpropanoic acid
null
null
null
InChI=1S/C36H40O8/c37-13-15-41-17-19-43-35-29-9-3-11-31(35)23-27-7-2-8-28(34(27)40)24-32-12-4-10-30(36(32)44-20-18-42-16-14-38)22-26-6-1-5-25(21-29)33(26)39/h1-12,37-40H,13-24H2
BAGGMDOTMRJBDW-UHFFFAOYSA-N
C1C2=C(C(=CC=C2)CC3=C(C(=CC=C3)CC4=CC=CC(=C4O)CC5=CC=CC1=C5OCCOCCO)OCCOCCO)O
C36H40O8
C1C2=C(C(=CC=C2)CC3=C(C(=CC=C3)CC4=CC=CC(=C4O)CC5=CC=CC1=C5OCCOCCO)OCCOCCO)O
26,28-bis[2-(2-hydroxyethoxy)ethoxy]pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaene-25,27-diol
26,28-bis[2-(2-hydroxyethoxy)ethoxy]pentacyclo[19.3.1.1³,⁷.1⁹,¹³.1¹⁵,¹⁹]octacosa-1(25),3,5,7(28),9(27),10,12,15(26),16,18,21,23-dodecaene-25,27-diol
{"alternativeParents":["CHEMONTID:0000128","CHEMONTID:0004647","CHEMONTID:0001167","CHEMONTID:0000286","CHEMONTID:0004150"],"directParent":"CHEMONTID:0002341","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecularFramework":"Aromatic homopolycyclic compounds","substituents":["Phenol ether","1-hydroxy-4-unsubst...
null
null
InChI=1S/C24H29BrN4O3/c1-15-21-9-8-19(12-16(21)10-11-28(15)2)26-23(30)22-13-20(32-3)14-29(22)24(31)27-18-6-4-17(25)5-7-18/h4-9,12,15,20,22H,10-11,13-14H2,1-3H3,(H,26,30)(H,27,31)/t15-,20-,22-/m1/s1
BAGHTYVEKUWUGD-RBQRDFNRSA-N
CO[C@@H]1C[C@@H](N(C1)C(=O)NC1=CC=C(Br)C=C1)C(=O)NC1=CC=C2[C@@H](C)N(C)CCC2=C1
C24H29BrN4O3
COC1CC(N(C1)C(=O)NC1=CC=C(Br)C=C1)C(=O)NC1=CC=C2C(C)N(C)CCC2=C1
(2R,4R)-1-N-(4-bromophenyl)-2-N-[(1R)-1,2-dimethyl-3,4-dihydro-1H-isoquinolin-6-yl]-4-methoxypyrrolidine-1,2-dicarboxamide
(2R,4R)-N1-(4-bromophenyl)-N2-[(1R)-1,2-dimethyl-1,2,3,4-tetrahydroisoquinolin-6-yl]-4-methoxypyrrolidine-1,2-dicarboxamide
{"intermediateNodes":["CHEMONTID:0000347","CHEMONTID:0000060"],"alternativeParents":["CHEMONTID:0002309","CHEMONTID:0001935","CHEMONTID:0002955","CHEMONTID:0003282","CHEMONTID:0002256","CHEMONTID:0001098","CHEMONTID:0003899","CHEMONTID:0001029","CHEMONTID:0002239","CHEMONTID:0000517","CHEMONTID:0001663","CHEMONTID:0001...
{"ep":1,"us":2}
null
InChI=1S/C20H15BrF2N6O2S2/c21-12-1-4-14(5-2-12)32-19-17(27-28-33-19)18(30)25-8-20(31,9-29-11-24-10-26-29)15-6-3-13(22)7-16(15)23/h1-7,10-11,31H,8-9H2,(H,25,30)
BJHYXCUCQWYDNY-UHFFFAOYSA-N
OC(CNC(=O)C1=C(SC2=CC=C(Br)C=C2)SN=N1)(CN1C=NC=N1)C1=C(F)C=C(F)C=C1
C20H15BrF2N6O2S2
OC(CNC(=O)C1=C(SC2=CC=C(Br)C=C2)SN=N1)(CN1C=NC=N1)C1=C(F)C=C(F)C=C1
null
5-[(4-bromophenyl)sulfanyl]-N-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1H-1,2,4-triazol-1-yl)propyl]-1,2,3-thiadiazole-4-carboxamide
null
null
null
InChI=1S/C86H64N4.Pt/c1-61-77(87-89-79-57-53-65(63-33-13-3-14-34-63)59-75(79)83(67-37-17-5-18-38-67,68-39-19-6-20-40-68)85(81(61)89,71-45-25-9-26-46-71)72-47-27-10-28-48-72)55-56-78-62(2)82-86(73-49-29-11-30-50-73,74-51-31-12-32-52-74)84(69-41-21-7-22-42-69,70-43-23-8-24-44-70)76-60-66(64-35-15-4-16-36-64)54-58-80(76)9...
BJIGOCRHTGGEOP-UHFFFAOYSA-N
CC1=C2N3C4=C(C=C(C=[C-]4[Pt++]45[C-]6=CC(=CC7=C6N6C(=C(C)C(CCC1=[N]34)=[N]56)C(C1=CC=CC=C1)(C1=CC=CC=C1)C7(C1=CC=CC=C1)C1=CC=CC=C1)C1=CC=CC=C1)C1=CC=CC=C1)C(C1=CC=CC=C1)(C1=CC=CC=C1)C2(C1=CC=CC=C1)C1=CC=CC=C1
C86H64N4Pt
null
null
null
null
null
null
InChI=1S/C22H27N5O2S/c1-13-9-17(18-19(23)20(21(24)28)30-22(18)26-13)27-8-4-5-15(10-27)11-29-12-16-6-3-7-25-14(16)2/h3,6-7,9,15H,4-5,8,10-12,23H2,1-2H3,(H2,24,28)
BJIHPCWBNTWIGO-UHFFFAOYSA-N
CC1=CC(N2CCCC(COCC3=C(C)N=CC=C3)C2)=C2C(N)=C(SC2=N1)C(N)=O
C22H27N5O2S
null
null
3-amino-6-methyl-4-(3-{[(2-methylpyridin-3-yl)methoxy]methyl}piperidin-1-yl)thieno[2,3-b]pyridine-2-carboxamide
null
null
null
InChI=1S/C20H17Cl3N2O2S/c1-26-8-9-27-13-6-7-15(16(21)11-13)18-17(19(22)24-25-20(18)23)12-4-3-5-14(10-12)28-2/h3-7,10-11H,8-9H2,1-2H3
BJIJIDVAEKCLNE-UHFFFAOYSA-N
COCCOC1=CC(Cl)=C(C=C1)C1=C(Cl)N=NC(Cl)=C1C1=CC(SC)=CC=C1
C20H17Cl3N2O2S
null
null
3,6-dichloro-4-[2-chloro-4-(2-methoxyethoxy)phenyl]-5-[3-(methylsulfanyl)phenyl]pyridazine
null
null
null
InChI=1S/C23H22O2/c1-17-8-12-20(13-9-17)23(22(24)25,16-19-6-4-3-5-7-19)21-14-10-18(2)11-15-21/h3-15H,16H2,1-2H3,(H,24,25)
BJIKUNMMDYMOTP-UHFFFAOYSA-N
CC1=CC=C(C=C1)C(CC2=CC=CC=C2)(C3=CC=C(C=C3)C)C(=O)O
C23H22O2
CC1=CC=C(C=C1)C(CC2=CC=CC=C2)(C3=CC=C(C=C3)C)C(=O)O
2,2-bis(4-methylphenyl)-3-phenylpropanoic acid
2,2-bis(4-methylphenyl)-3-phenylpropanoic acid
null
null
null
InChI=1S/C17H20ClF6NOS/c1-4-25(5-2)14(26)15(3,11-6-7-12(18)13(19)10-11)27-9-8-16(20,21)17(22,23)24/h6-7,10H,4-5,8-9H2,1-3H3
BJIMPFCFQPJSQO-UHFFFAOYSA-N
CCN(CC)C(=O)C(C)(SCCC(F)(F)C(F)(F)F)C1=CC(F)=C(Cl)C=C1
C17H20ClF6NOS
null
null
2-(4-chloro-3-fluorophenyl)-N,N-diethyl-2-[(3,3,4,4,4-pentafluorobutyl)sulfanyl]propanamide
null
null
null
InChI=1S/C16H18N2O2/c1-18(2)10-12-8-9-13-14(16(12)19)15(17-20-13)11-6-4-3-5-7-11/h3-7,12H,8-10H2,1-2H3
BJIPDUDAHJAUPA-UHFFFAOYSA-N
CN(C)CC1CCC2=C(C1=O)C(=NO2)C3=CC=CC=C3
C16H18N2O2
CN(C)CC1CCC2=C(C1=O)C(=NO2)C3=CC=CC=C3
5-[(dimethylamino)methyl]-3-phenyl-6,7-dihydro-5H-1,2-benzoxazol-4-one
5-[(dimethylamino)methyl]-3-phenyl-4,5,6,7-tetrahydro-1,2-benzoxazol-4-one
{"alternativeParents":["CHEMONTID:0003899","CHEMONTID:0002279","CHEMONTID:0000081","CHEMONTID:0004144","CHEMONTID:0002239","CHEMONTID:0004140","CHEMONTID:0004139","CHEMONTID:0003940","CHEMONTID:0004150"],"directParent":"CHEMONTID:0003671","intermediateNodes":["CHEMONTID:0000118","CHEMONTID:0003670"],"kingdom":"CHEMONTI...
{"ca":1,"ep":1,"fi":1,"us":3}
null
InChI=1S/C40H26N2S/c1-2-13-28(14-3-1)41(37-20-10-12-27-11-4-5-15-31(27)37)29-21-23-30(24-22-29)42-39-35-19-9-7-17-33(35)32-16-6-8-18-34(32)38(39)36-25-26-43-40(36)42/h1-26H
BJIQJYVTLAUFBI-UHFFFAOYSA-N
S1C=CC2=C1N(C1=C3C=CC=CC3=C3C=CC=CC3=C21)C1=CC=C(C=C1)N(C1=CC=CC=C1)C1=CC=CC2=C1C=CC=C2
C40H26N2S
null
null
N-phenyl-N-(4-{18-thia-20-azapentacyclo[12.6.0.0²,⁷.0⁸,¹³.0¹⁵,¹⁹]icosa-1,3,5,7,9,11,13,15(19),16-nonaen-20-yl}phenyl)naphthalen-1-amine
null
null
null
InChI=1S/C18H40O4Si/c1-12(2)23(13(3)4,14(5)6)22-11-15(7)18(21)16(8)17(20)9-10-19/h12-21H,9-11H2,1-8H3/t15-,16+,17-,18-/m0/s1
BJIRAKOEZBWJNT-MHORFTMASA-N
CC(C)[Si](OC[C@H](C)[C@H](O)[C@H](C)[C@@H](O)CCO)(C(C)C)C(C)C
C18H40O4Si
CC(C)[Si](OCC(C)C(O)C(C)C(O)CCO)(C(C)C)C(C)C
null
(3S,4R,5S,6S)-4,6-dimethyl-7-{[tris(propan-2-yl)silyl]oxy}heptane-1,3,5-triol
null
null
null
InChI=1S/C23H18N2O/c1-17-12-14-19(15-13-17)23(26)25(20-9-3-2-4-10-20)21-11-5-7-18-8-6-16-24-22(18)21/h2-16H,1H3
BJIRGLANGIEOFG-UHFFFAOYSA-N
CC1=CC=C(C=C1)C(=O)N(C2=CC=CC=C2)C3=CC=CC4=C3N=CC=C4
C23H18N2O
CC1=CC=C(C=C1)C(=O)N(C2=CC=CC=C2)C3=CC=CC4=C3N=CC=C4
4-methyl-N-phenyl-N-quinolin-8-ylbenzamide
4-methyl-N-phenyl-N-(quinolin-8-yl)benzamide
null
null
null
InChI=1S/C32H25ClF3N5O4S/c1-3-26(44-30(42)24-15-20-11-7-8-12-22(20)18(24)2)45-31(43)39-27-23(14-13-19-9-5-4-6-10-19)29(46-37)40-41(27)28-25(33)16-21(17-38-28)32(34,35)36/h4-12,16-17,26H,3,15,37H2,1-2H3,(H,39,43)
BJISCQUBMYIPEA-UHFFFAOYSA-N
CCC(OC(=O)NC1=C(C#CC2=CC=CC=C2)C(SN)=NN1C1=C(Cl)C=C(C=N1)C(F)(F)F)OC(=O)C1=C(C)C2=CC=CC=C2C1
C32H25ClF3N5O4S
null
null
1-({[3-(aminosulfanyl)-1-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]-4-(2-phenylethynyl)-1H-pyrazol-5-yl]carbamoyl}oxy)propyl 3-methyl-1H-indene-2-carboxylate
null
null
null
InChI=1S/C37H46N4O/c1-24-18-25(2)20-28(19-24)35-34(26(3)22-38-16-6-8-27-9-7-17-39-23-27)32-21-29(10-15-33(32)40-35)37(4,5)36(42)41-30-11-12-31(41)14-13-30/h7,9-10,15,17-21,23,26,30-31,38,40H,6,8,11-14,16,22H2,1-5H3/t26-,30?,31?/m1/s1
BJISGXVUSDSIAX-GXUJUKEASA-N
C[C@H](CNCCCC1=CN=CC=C1)C1=C(NC2=CC=C(C=C12)C(C)(C)C(=O)N1C2CCC1CC2)C1=CC(C)=CC(C)=C1
C37H46N4O
null
null
1-{7-azabicyclo[2.2.1]heptan-7-yl}-2-[2-(3,5-dimethylphenyl)-3-[(2S)-1-{[3-(pyridin-3-yl)propyl]amino}propan-2-yl]-1H-indol-5-yl]-2-methylpropan-1-one
null
null
null
InChI=1S/C16H25NO4S/c1-6-7-16-8-9-22-11(16)10-17(12(16)13(18)20-5)14(19)21-15(2,3)4/h6,11-12H,1,7-10H2,2-5H3/t11-,12+,16-/m0/s1
BJJFHZWKJQMNBJ-OZVIIMIRSA-N
CC(C)(C)OC(=O)N1C[C@H]2[C@@]([C@H]1C(=O)OC)(CCS2)CC=C
C16H25NO4S
CC(C)(C)OC(=O)N1CC2C(C1C(=O)OC)(CCS2)CC=C
5-O-tert-butyl 4-O-methyl (3aR,4S,6aR)-3a-prop-2-enyl-3,4,6,6a-tetrahydro-2H-thieno[2,3-c]pyrrole-4,5-dicarboxylate
5-tert-butyl 4-methyl (3aR,4S,6aR)-3a-(prop-2-en-1-yl)-hexahydro-2H-thieno[2,3-c]pyrrole-4,5-dicarboxylate
null
null
null
InChI=1S/C24H29ClN4O5/c1-23(2)12-17(13-24(3,4)29(23)32-5)34-22(31)14-33-16-7-9-20(21(30)11-16)28-26-18-8-6-15(25)10-19(18)27-28/h6-11,17,30H,12-14H2,1-5H3
BJJGBQUQYZQXHG-UHFFFAOYSA-N
CC1(CC(CC(N1OC)(C)C)OC(=O)COC2=CC(=C(C=C2)N3N=C4C=CC(=CC4=N3)Cl)O)C
C24H29ClN4O5
CC1(CC(CC(N1OC)(C)C)OC(=O)COC2=CC(=C(C=C2)N3N=C4C=CC(=CC4=N3)Cl)O)C
(1-methoxy-2,2,6,6-tetramethylpiperidin-4-yl) 2-[4-(5-chlorobenzotriazol-2-yl)-3-hydroxyphenoxy]acetate
1-methoxy-2,2,6,6-tetramethylpiperidin-4-yl 2-[4-(5-chloro-2H-1,2,3-benzotriazol-2-yl)-3-hydroxyphenoxy]acetate
null
null
null
InChI=1S/C17H15BrIN3O/c18-15-9-5-4-8-14(15)10-22-17(19)16(20-21-22)12-23-11-13-6-2-1-3-7-13/h1-9H,10-12H2
BJJIFCQUJMCPRK-UHFFFAOYSA-N
BrC1=C(CN2N=NC(COCC3=CC=CC=C3)=C2I)C=CC=C1
C17H15BrIN3O
null
null
4-[(benzyloxy)methyl]-1-[(2-bromophenyl)methyl]-5-iodo-1H-1,2,3-triazole
null
null
null
InChI=1S/C33H36O4/c1-19-12-13-26-23(16-19)27(21-17-24(31(2,3)4)28(34)25(18-21)32(5,6)7)33(30(36)37-26)15-14-20-10-8-9-11-22(20)29(33)35/h8-13,16-18,27,34H,14-15H2,1-7H3/t27-,33-/m0/s1
BJJIIPLJLXWUBL-CMVGPNDKSA-N
CC1=CC=C2OC(=O)[C@@]3(CCC4=CC=CC=C4C3=O)[C@@H](C3=CC(=C(O)C(=C3)C(C)(C)C)C(C)(C)C)C2=C1
C33H36O4
null
null
(3S,4S)-4-(3,5-di-tert-butyl-4-hydroxyphenyl)-6-methyl-2,3',4,4'-tetrahydro-1'H-spiro[1-benzopyran-3,2'-naphthalene]-1',2-dione
null
null
null
InChI=1S/C23H16ClF3N6O3S/c1-28-37(35,36)22-21(29-19-12-15(5-8-31(19)22)14-3-2-4-16(24)11-14)32-9-6-17(13-20(32)34)33-10-7-18(30-33)23(25,26)27/h2-13,28H,1H3
BJJJREVDVPZMPE-UHFFFAOYSA-N
CN[S](=O)(=O)C1=C(N=C2C=C(C=CN12)C1=CC(Cl)=CC=C1)N1C=CC(=CC1=O)N1C=CC(=N1)C(F)(F)F
C23H16ClF3N6O3S
CNS(=O)(=O)C1=C(N=C2C=C(C=CN12)C1=CC(Cl)=CC=C1)N1C=CC(=CC1=O)N1C=CC(=N1)C(F)(F)F
null
7-(3-chlorophenyl)-N-methyl-2-{2-oxo-4-[3-(trifluoromethyl)-1H-pyrazol-1-yl]-1,2-dihydropyridin-1-yl}imidazo[1,2-a]pyridine-3-sulfonamide
null
null
null
InChI=1S/C30H28N2Se5/c33-29(31(21-25-13-5-1-6-14-25)22-26-15-7-2-8-16-26)35-37-36-30(34)32(23-27-17-9-3-10-18-27)24-28-19-11-4-12-20-28/h1-20H,21-24H2
BJJJUIIZSIPJMJ-UHFFFAOYSA-N
[Se]=C([Se][Se][Se]C(=[Se])N(CC1=CC=CC=C1)CC1=CC=CC=C1)N(CC1=CC=CC=C1)CC1=CC=CC=C1
C30H28N2Se5
[Se]=C([Se][Se][Se]C(=[Se])N(CC1=CC=CC=C1)CC1=CC=CC=C1)N(CC1=CC=CC=C1)CC1=CC=CC=C1
null
bis[(dibenzylamino)methaneselenoyl]triselenane
null
null
null
InChI=1S/C27H24O4S2/c1-30-27(31-2,19-3-11-23(12-4-19)32-25-15-7-21(28)8-16-25)20-5-13-24(14-6-20)33-26-17-9-22(29)10-18-26/h3-18,28-29H,1-2H3
BJJKZWXDJSDJOF-UHFFFAOYSA-N
COC(C1=CC=C(C=C1)SC2=CC=C(C=C2)O)(C3=CC=C(C=C3)SC4=CC=C(C=C4)O)OC
C27H24O4S2
COC(C1=CC=C(C=C1)SC2=CC=C(C=C2)O)(C3=CC=C(C=C3)SC4=CC=C(C=C4)O)OC
4-[4-[[4-(4-hydroxyphenyl)sulfanylphenyl]-dimethoxymethyl]phenyl]sulfanylphenol
4-{[4-({4-[(4-hydroxyphenyl)sulfanyl]phenyl}dimethoxymethyl)phenyl]sulfanyl}phenol
null
null
null
InChI=1S/C28H26F3NOS2/c1-19-25(33-2)12-7-13-26(19)34-17-16-27(32-24-11-6-5-10-23(24)28(29,30)31)35-22-15-14-20-8-3-4-9-21(20)18-22/h3-13,16-17,22H,14-15,18H2,1-2H3/b17-16+,32-27?
BJJNENJKMKEOJC-CYYQJENWSA-N
COC1=CC=CC(S\C=C\C(SC2CCC3=CC=CC=C3C2)=NC2=C(C=CC=C2)C(F)(F)F)=C1C
C28H26F3NOS2
null
null
(2E)-3-[(3-methoxy-2-methylphenyl)sulfanyl]-1-(1,2,3,4-tetrahydronaphthalen-2-ylsulfanyl)-N-[2-(trifluoromethyl)phenyl]prop-2-en-1-imine
null
null
null
InChI=1S/C41H22N2S2/c1-2-9-25-24(8-1)27-11-6-16-35-37(27)38-33(14-7-17-36(38)44-35)43-32-19-18-23(22-31(32)29-13-5-12-28(25)40(29)43)39-41-30(20-21-42-39)26-10-3-4-15-34(26)45-41/h1-22H
BJJNYQWABAGRCT-UHFFFAOYSA-N
S1C2=C3C4=C1C=CC=C4C1=CC=CC=C1C1=C4N(C5=CC=C(C=C5C4=CC=C1)C1=C4SC5=CC=CC=C5C4=CC=N1)C3=CC=C2
C41H22N2S2
C1=CC=C2C3=C4C(=CC=C3)C5=C(N4C6=C7C(=CC=C6)SC8=CC=CC(=C87)C2=C1)C=CC(=C5)C9=NC=CC1=C9SC2=CC=CC=C12
27-([1]benzothiolo[2,3-c]pyridin-1-yl)-32-thia-1-azaoctacyclo[18.10.1.16,9.02,7.08,13.014,19.024,31.025,30]dotriaconta-2(7),3,5,8(13),9,11,14,16,18,20(31),21,23,25(30),26,28-pentadecaene
27-{8-thia-5-azatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaen-6-yl}-32-thia-1-azaoctacyclo[18.10.1.1⁶,⁹.0²,⁷.0⁸,¹³.0¹⁴,¹⁹.0²⁴,³¹.0²⁵,³⁰]dotriaconta-2,4,6,8,10,12,14,16,18,20(31),21,23,25,27,29-pentadecaene
null
null
null
InChI=1S/C19H17BrClF2NOS/c1-3-8-26-19(24-16-7-5-4-6-13(16)20)17(11(2)25)18-14(22)9-12(21)10-15(18)23/h4-7,9-10,24H,3,8H2,1-2H3
BJJSFIDWNIYFAM-UHFFFAOYSA-N
CCCSC(NC1=C(Br)C=CC=C1)=C(C(C)=O)C1=C(F)C=C(Cl)C=C1F
C19H17BrClF2NOS
null
null
4-[(2-bromophenyl)amino]-3-(4-chloro-2,6-difluorophenyl)-4-(propylsulfanyl)but-3-en-2-one
null
null
null
InChI=1S/C19H22N2O2/c22-14-18-6-7-19(20-12-18)23-15-17-8-10-21(11-9-17)13-16-4-2-1-3-5-16/h1-7,12,14,17H,8-11,13,15H2
BJJVMIYRFSADRW-UHFFFAOYSA-N
O=CC1=CC=C(OCC2CCN(CC3=CC=CC=C3)CC2)N=C1
C19H22N2O2
null
null
6-[(1-benzylpiperidin-4-yl)methoxy]pyridine-3-carbaldehyde
null
null
null
InChI=1S/C29H27ClN6O3/c1-32-15-21-6-3-4-9-22(21)17-10-11-18(23(30)13-17)14-24(37)27-26(33-25(34-27)16-38-2)19-7-5-8-20(12-19)28-35-36-29(31)39-28/h3-13,32H,14-16H2,1-2H3,(H2,31,36)(H,33,34)
BJJWBVBCRJASDV-UHFFFAOYSA-N
CNCC1=C(C=CC=C1)C1=CC(Cl)=C(CC(=O)C2=C(NC(COC)=N2)C2=CC(=CC=C2)C2=NN=C(N)O2)C=C1
C29H27ClN6O3
null
null
1-{5-[3-(5-amino-1,3,4-oxadiazol-2-yl)phenyl]-2-(methoxymethyl)-1H-imidazol-4-yl}-2-{3-chloro-2'-[(methylamino)methyl]-[1,1'-biphenyl]-4-yl}ethan-1-one
null
null
null
InChI=1S/C14H25BrO5/c1-4-7-8-9-10-11(16)14(15,12(17)19-5-2)13(18)20-6-3/h11,16H,4-10H2,1-3H3
BJJYPFSWUBUUOK-UHFFFAOYSA-N
CCCCCCC(O)C(Br)(C(=O)OCC)C(=O)OCC
C14H25BrO5
CCCCCCC(O)C(Br)(C(=O)OCC)C(=O)OCC
null
1,3-diethyl 2-bromo-2-(1-hydroxyheptyl)propanedioate
null
null
null
InChI=1S/C26H33N5O6/c1-26(2,3)37-25(36)27-8-9-29-11-15-13-30(14-16(15)12-29)17-4-5-18-19(10-17)24(35)31(23(18)34)20-6-7-21(32)28-22(20)33/h4-5,10,15-16,20H,6-9,11-14H2,1-3H3,(H,27,36)(H,28,32,33)
BJJYWSCMCDKJMP-UHFFFAOYSA-N
CC(C)(C)OC(=O)NCCN1CC2CN(CC2C1)C1=CC=C2C(=O)N(C3CCC(=O)NC3=O)C(=O)C2=C1
C26H33N5O6
CC(C)(C)OC(=O)NCCN1CC2CN(CC2C1)C1=CC=C2C(=O)N(C3CCC(=O)NC3=O)C(=O)C2=C1
null
tert-butyl N-(2-{5-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-2,3-dihydro-1H-isoindol-5-yl]-octahydropyrrolo[3,4-c]pyrrol-2-yl}ethyl)carbamate
null
null
null
InChI=1S/C19H18F4N2O4/c1-9(8-26)10(2)15-5-13-14(17(27)28-15)3-12(20)4-16(13)29-18-24-6-11(7-25-18)19(21,22)23/h3-4,6-7,9-10,15,26H,5,8H2,1-2H3
BJJZPGZETIMIMI-UHFFFAOYSA-N
CC(CO)C(C)C1CC2=C(OC3=NC=C(C=N3)C(F)(F)F)C=C(F)C=C2C(=O)O1
C19H18F4N2O4
null
null
7-fluoro-3-(4-hydroxy-3-methylbutan-2-yl)-5-{[5-(trifluoromethyl)pyrimidin-2-yl]oxy}-3,4-dihydro-1H-2-benzopyran-1-one
null
null
null
InChI=1S/C20H19IN6O3/c1-14-6-3-9-18(27-20(28)26(2)24-25-27)17(14)13-30-19(29-11-5-10-22)23-16-8-4-7-15(21)12-16/h3-4,6-9,12H,5,11,13H2,1-2H3
BJKBQIFNGDLEHM-UHFFFAOYSA-N
CN1N=NN(C1=O)C1=C(COC(OCCC#N)=NC2=CC(I)=CC=C2)C(C)=CC=C1
C20H19IN6O3
null
null
3-{[(3-iodophenyl)imino]({[2-methyl-6-(4-methyl-5-oxo-4,5-dihydro-1H-1,2,3,4-tetrazol-1-yl)phenyl]methoxy})methoxy}propanenitrile
null
null
null
InChI=1S/C29H36N4O6/c1-18-20(17-30-28(36)39-29(2,3)4)10-13-22-24(18)26(35)38-27(31-22)32-23(25(34)33-14-6-7-15-33)16-19-8-11-21(37-5)12-9-19/h8-13,23H,6-7,14-17H2,1-5H3,(H,30,36)(H,31,32)/t23-/m0/s1
BJKCDNBOHMZDKJ-QHCPKHFHSA-N
CC1=C(C=CC2=C1C(=O)OC(=N2)N[C@@H](CC3=CC=C(C=C3)OC)C(=O)N4CCCC4)CNC(=O)OC(C)(C)C
C29H36N4O6
CC1=C(C=CC2=C1C(=O)OC(=N2)NC(CC3=CC=C(C=C3)OC)C(=O)N4CCCC4)CNC(=O)OC(C)(C)C
tert-butyl N-[[2-[[(2S)-3-(4-methoxyphenyl)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]amino]-5-methyl-4-oxo-3,1-benzoxazin-6-yl]methyl]carbamate
tert-butyl N-[(2-{[(2S)-3-(4-methoxyphenyl)-1-oxo-1-(pyrrolidin-1-yl)propan-2-yl]amino}-5-methyl-4-oxo-4H-3,1-benzoxazin-6-yl)methyl]carbamate
{"alternativeParents":["CHEMONTID:0000188","CHEMONTID:0001396","CHEMONTID:0004742","CHEMONTID:0000138","CHEMONTID:0003023","CHEMONTID:0004113","CHEMONTID:0000128","CHEMONTID:0001664","CHEMONTID:0001162","CHEMONTID:0004144","CHEMONTID:0000050","CHEMONTID:0004139","CHEMONTID:0004140","CHEMONTID:0002449","CHEMONTID:000394...
{"ca":1,"cn":1,"ep":3,"us":1}
null
InChI=1S/C16H22O4/c1-14(2)9(13(19)20)7-16-5-4-11(17)15(3,8-16)12(18)6-10(14)16/h6,9,11,17H,4-5,7-8H2,1-3H3,(H,19,20)
BJKCHLRXYJVYEY-UHFFFAOYSA-N
CC1(C)C(CC23CCC(O)C(C)(C2)C(=O)C=C13)C(O)=O
C16H22O4
null
null
9-hydroxy-4,4,8-trimethyl-7-oxotricyclo[6.3.1.0¹,⁵]dodec-5-ene-3-carboxylic acid
null
null
null