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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/C12H16N2O5S/c1-13(20(2,17)18)12-7-10(19-8-9-3-4-9)5-6-11(12)14(15)16/h5-7,9H,3-4,8H2,1-2H3
AIMCADYSNPPIST-UHFFFAOYSA-N
CN(C1=C(C=CC(=C1)OCC2CC2)[N+](=O)[O-])S(=O)(=O)C
C12H16N2O5S
CN(C1=C(C=CC(=C1)OCC2CC2)[N+](=O)[O-])S(=O)(=O)C
N-[5-(cyclopropylmethoxy)-2-nitrophenyl]-N-methylmethanesulfonamide
N-[5-(cyclopropylmethoxy)-2-nitrophenyl]-N-methylmethanesulfonamide
null
null
null
InChI=1S/C21H15FN4O3/c1-3-14-5-4-6-18(26-21(27)25(2)23-24-26)17(14)13-28-16-9-7-15(8-10-16)19-11-12-20(22)29-19/h1,4-12H,13H2,2H3
AIMDRASTQCVUFM-UHFFFAOYSA-N
CN1N=NN(C1=O)C1=C(COC2=CC=C(C=C2)C2=CC=C(F)O2)C(=CC=C1)C#C
C21H15FN4O3
null
null
1-(3-ethynyl-2-{[4-(5-fluorofuran-2-yl)phenoxy]methyl}phenyl)-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C23H24BrF2NS2/c1-15-4-3-5-22(16(15)2)29-23(27-21-14-18(25)8-11-20(21)26)12-13-28-19-9-6-17(24)7-10-19/h6-16,22H,3-5H2,1-2H3/b13-12+,27-23?
AIMDZWXSLSSCST-DNRLJHGLSA-N
CC1CCCC(SC(\C=C\SC2=CC=C(Br)C=C2)=NC2=C(F)C=CC(F)=C2)C1C
C23H24BrF2NS2
null
null
(2E)-3-[(4-bromophenyl)sulfanyl]-N-(2,5-difluorophenyl)-1-[(2,3-dimethylcyclohexyl)sulfanyl]prop-2-en-1-imine
null
null
null
InChI=1S/C12H18O7S/c1-6(13)17-9-5-20-12(16-4)11(19-8(3)15)10(9)18-7(2)14/h9-12H,5H2,1-4H3/t9-,10+,11-,12-/m1/s1/i16+2
AIMHFRFPWGKKTJ-TYDKQPIZSA-N
C[18O][C@@H]1SC[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O
C12H18O7S
null
null
(3S,4S,5R,6R)-4,5-bis(acetyloxy)-6-[methyl(¹⁸O)oxy]thian-3-yl acetate
null
null
null
InChI=1S/C17H20N2O3/c1-12-15(17(20)19-10-4-3-5-11-19)18-16(22-12)13-6-8-14(21-2)9-7-13/h6-9H,3-5,10-11H2,1-2H3
AIMMRVSWANEXJY-UHFFFAOYSA-N
COC1=CC=C(C=C1)C1=NC(C(=O)N2CCCCC2)=C(C)O1
C17H20N2O3
null
null
1-[2-(4-methoxyphenyl)-5-methyl-1,3-oxazole-4-carbonyl]piperidine
null
null
null
InChI=1S/C24H16ClN5O6/c25-17-7-5-15(6-8-17)14-36-24(31)10-19(18-3-1-2-4-22(18)29(32)33)20(11-26)16-9-23(30(34)35)21(12-27)28-13-16/h1-9,13,19-20H,10,14H2/t19-,20+/m1/s1
AIMNJBIYTIXXDF-UXHICEINSA-N
ClC1=CC=C(COC(=O)C[C@@H]([C@@H](C#N)C2=CN=C(C#N)C(=C2)[N](=O)=O)C2=C(C=CC=C2)[N](=O)=O)C=C1
C24H16ClN5O6
null
null
(4-chlorophenyl)methyl (3S,4R)-4-cyano-4-(6-cyano-5-nitropyridin-3-yl)-3-(2-nitrophenyl)butanoate
null
null
null
InChI=1S/C19H30NO7P/c1-7-25-28(24,26-8-2)17(18(21)27-19(4,5)6)16(13-20(22)23)15-11-9-14(3)10-12-15/h9-12,16-17H,7-8,13H2,1-6H3/t16-,17+/m0/s1
AIMNJHXESHXZKL-LQKAMQBPSA-N
CCO[P](=O)(OCC)[C@H]([C@@H](C[N](=O)=O)C1=CC=C(C)C=C1)C(=O)OC(C)(C)C
C19H30NO7P
CCOP(=O)(OCC)C(C(CN(=O)=O)C1=CC=C(C)C=C1)C(=O)OC(C)(C)C
null
tert-butyl (2R,3R)-2-(diethoxyphosphoryl)-3-(4-methylphenyl)-4-nitrobutanoate
null
null
null
InChI=1S/C57H81N15O13/c1-30(2)20-40(67-53(80)42(22-33-10-8-7-9-11-33)68-54(81)43(24-35-26-61-28-63-35)70-52(79)41(21-31(3)4)71-56(83)48(60)32(5)6)51(78)66-38(16-18-46(58)74)49(76)65-39(17-19-47(59)75)50(77)69-44(25-36-27-62-29-64-36)55(82)72-45(57(84)85)23-34-12-14-37(73)15-13-34/h7-15,26-32,38-45,48,73H,16-25,60H2,1-6...
AIMRKSOCLBIHHZ-YBTSIGFESA-N
CC(C)C[C@H](NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CC1=CN=CN1)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)C(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC1=CN=CN1)C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(O)=O
C57H81N15O13
null
null
(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-amino-3-methylbutanamido]-4-methylpentanamido]-3-(1H-imidazol-5-yl)propanamido]-3-phenylpropanamido]-4-methylpentanamido]-4-carbamoylbutanamido]-4-carbamoylbutanamido]-3-(1H-imidazol-5-yl)propanamido]-3-(4-hydroxyphenyl)propanoic acid
null
null
null
InChI=1S/C16H16N4OS/c17-16-20-12-6-5-10(8-14(12)22-16)18-15(21)13-7-9-3-1-2-4-11(9)19-13/h1-4,7,10,19H,5-6,8H2,(H2,17,20)(H,18,21)/t10-/m0/s1
AIMWCYZEKOOAKG-JTQLQIEISA-N
C1CC2=C(C[C@H]1NC(=O)C3=CC4=CC=CC=C4N3)SC(=N2)N
C16H16N4OS
C1CC2=C(CC1NC(=O)C3=CC4=CC=CC=C4N3)SC(=N2)N
N-[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-1H-indole-2-carboxamide
N-[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-1H-indole-2-carboxamide
{"alternativeParents":["CHEMONTID:0002497","CHEMONTID:0002556","CHEMONTID:0004817","CHEMONTID:0002257","CHEMONTID:0002448","CHEMONTID:0004003","CHEMONTID:0004144","CHEMONTID:0001663","CHEMONTID:0000347","CHEMONTID:0004139","CHEMONTID:0002450","CHEMONTID:0000323","CHEMONTID:0003940","CHEMONTID:0004150"],"directParent":"...
null
null
InChI=1S/C17H22N4S/c1-11-10-17(3,4)21(5)15-7-6-13(9-14(11)15)18-19-16-8-12(2)20-22-16/h6-9,11H,10H2,1-5H3
AIMWKYPRFVLQBV-UHFFFAOYSA-N
CC1CC(C)(C)N(C)C2=CC=C(C=C12)N=NC1=CC(C)=NS1
C17H22N4S
null
null
1,2,2,4-tetramethyl-6-[2-(3-methyl-1,2-thiazol-5-yl)diazen-1-yl]-1,2,3,4-tetrahydroquinoline
null
null
null
InChI=1S/C37H63N13O14S/c1-16(2)27(35(61)45-22(37(63)64)9-19-11-41-15-42-19)49-33(59)24(13-52)47-32(58)23(12-51)46-29(55)17(3)43-34(60)25(14-65)48-36(62)28(18(4)53)50-31(57)21(10-26(40)54)44-30(56)20(39)7-5-6-8-38/h11,15-18,20-25,27-28,51-53,65H,5-10,12-14,38-39H2,1-4H3,(H2,40,54)(H,41,42)(H,43,60)(H,44,56)(H,45,61)(H,4...
AIMYJCDVPHVSBM-PVGKJFEWSA-N
CC(C)[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@H](CS)NC(=O)[C@@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](N)CCCCN)[C@@H](C)O)C(=O)N[C@@H](CC1=CN=CN1)C(O)=O
C37H63N13O14S
null
null
(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2R)-2-[(2S,3R)-2-[(2S)-3-carbamoyl-2-[(2S)-2,6-diaminohexanamido]propanamido]-3-hydroxybutanamido]-3-sulfanylpropanamido]propanamido]-3-hydroxypropanamido]-3-hydroxypropanamido]-3-methylbutanamido]-3-(1H-imidazol-5-yl)propanoic acid
null
null
null
InChI=1S/C26H31N7O3S/c1-31(2)37(34,35)20-13-22(21-6-8-28-23(21)14-20)24-15-26(33-9-11-36-12-10-33)30-25(29-24)18-32(3)17-19-5-4-7-27-16-19/h4-8,13-16,28H,9-12,17-18H2,1-3H3
AIMZAAIHZRGWJR-UHFFFAOYSA-N
CN(CC1=CN=CC=C1)CC1=NC(=CC(=N1)C1=C2C=CNC2=CC(=C1)[S](=O)(=O)N(C)C)N1CCOCC1
C26H31N7O3S
CN(C)S(=O)(=O)C1=CC2=C(C=CN2)C(=C1)C3=CC(=NC(=N3)CN(C)CC4=CN=CC=C4)N5CCOCC5
N,N-dimethyl-4-[2-[[methyl(pyridin-3-ylmethyl)amino]methyl]-6-morpholin-4-ylpyrimidin-4-yl]-1H-indole-6-sulfonamide
N,N-dimethyl-4-[2-({methyl[(pyridin-3-yl)methyl]amino}methyl)-6-(morpholin-4-yl)pyrimidin-4-yl]-1H-indole-6-sulfonamide
{"alternativeParents":["CHEMONTID:0003901","CHEMONTID:0001262","CHEMONTID:0003899","CHEMONTID:0002448","CHEMONTID:0000089","CHEMONTID:0003886","CHEMONTID:0000392","CHEMONTID:0001585","CHEMONTID:0004144","CHEMONTID:0003137","CHEMONTID:0000090","CHEMONTID:0002239","CHEMONTID:0001167","CHEMONTID:0004139","CHEMONTID:000414...
{"ca":1,"cn":1,"ep":1,"jp":1,"us":1}
null
InChI=1S/C21H20F7NOS/c1-12(2)31-16-9-29-8-13(3)17(16)18(10-30-11-18)14-5-4-6-15(7-14)19(22,20(23,24)25)21(26,27)28/h4-9,12H,10-11H2,1-3H3
AIMZXUHIXAHDKC-UHFFFAOYSA-N
CC(C)SC1=CN=CC(C)=C1C1(COC1)C1=CC(=CC=C1)C(F)(C(F)(F)F)C(F)(F)F
C21H20F7NOS
CC(C)SC1=CN=CC(C)=C1C1(COC1)C1=CC(=CC=C1)C(F)(C(F)(F)F)C(F)(F)F
null
4-{3-[3-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]oxetan-3-yl}-3-methyl-5-(propan-2-ylsulfanyl)pyridine
null
null
null
InChI=1S/4C18H15P.C6H10O4.2CO.2Ru.2H/c4*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;7-5(8)3-1-2-4-6(9)10;2*1-2;;;;/h4*1-15H;1-4H2,(H,7,8)(H,9,10);;;;;;/q;;;;;;;2*+1;;/p-2
AINBSBMDESBYDJ-UHFFFAOYSA-L
[H-][Ru++]1([O-]C(CCCCC2=[O][Ru++]([H-])([O-]2)(C#[O])([P](C2=CC=CC=C2)(C2=CC=CC=C2)C2=CC=CC=C2)[P](C2=CC=CC=C2)(C2=CC=CC=C2)C2=CC=CC=C2)=[O]1)(C#[O])([P](C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1)[P](C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1
C80H70O6P4Ru2
null
null
null
null
null
null
InChI=1S/C25H31NO6/c1-28-20-13-8-14-21(29-2)23(20)30-16-15-26-25(27)24-22(17-9-4-3-5-10-17)31-18-11-6-7-12-19(18)32-24/h6-8,11-14,17,22,24H,3-5,9-10,15-16H2,1-2H3,(H,26,27)/t22-,24-/m0/s1
AINFNAYVKCGCRQ-UPVQGACJSA-N
COC1=C(C(=CC=C1)OC)OCCNC(=O)[C@@H]2[C@@H](OC3=CC=CC=C3O2)C4CCCCC4
C25H31NO6
COC1=C(C(=CC=C1)OC)OCCNC(=O)C2C(OC3=CC=CC=C3O2)C4CCCCC4
(2S,3S)-2-cyclohexyl-N-[2-(2,6-dimethoxyphenoxy)ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
(2S,3S)-3-cyclohexyl-N-[2-(2,6-dimethoxyphenoxy)ethyl]-2,3-dihydro-1,4-benzodioxine-2-carboxamide
{"alternativeParents":["CHEMONTID:0002702","CHEMONTID:0004742","CHEMONTID:0000138","CHEMONTID:0000128","CHEMONTID:0001386","CHEMONTID:0001663","CHEMONTID:0004140","CHEMONTID:0000278","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0001831"],"directParent":"CHEMONTID:0004111","intermediateNodes":[],"kingdom":"CHEMONT...
null
null
InChI=1S/C45H29N5/c1-4-16-31(17-5-1)43-46-44(32-18-6-2-7-19-32)48-45(47-43)33-20-14-23-35(29-33)50-39-28-27-30-15-10-11-24-36(30)40(39)42-41(50)37-25-12-13-26-38(37)49(42)34-21-8-3-9-22-34/h1-29H
AINHPDLTDAPHTH-UHFFFAOYSA-N
C1=CC=C(C=C1)N1C2=CC=CC=C2C2=C1C1=C3C=CC=CC3=CC=C1N2C1=CC(=CC=C1)C1=NC(=NC(=N1)C1=CC=CC=C1)C1=CC=CC=C1
C45H29N5
null
null
11-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3-phenyl-3,11-diazapentacyclo[10.8.0.0²,¹⁰.0⁴,⁹.0¹⁵,²⁰]icosa-1(20),2(10),4,6,8,12,14,16,18-nonaene
null
null
null
InChI=1S/C13H6Cl2N2O2/c14-7-4-5-8(15)12-11(7)16-9-3-1-2-6(13(18)19)10(9)17-12/h1-5H,(H,18,19)
AINIPYUFUTYALL-UHFFFAOYSA-N
C1=CC(=C2C(=C1)N=C3C(=CC=C(C3=N2)Cl)Cl)C(=O)O
C13H6Cl2N2O2
O=C(O)c1cccc2nc3c(Cl)ccc(Cl)c3nc12
6,9-dichlorophenazine-1-carboxylic acid
6,9-dichlorophenazine-1-carboxylic acid
null
null
null
InChI=1S/C17H14F3N3O5S/c18-9-1-3-11(12(20)5-9)14(8-24)21-16(25)7-23-17(26)22-13-4-2-10(19)6-15(13)29(23,27)28/h1-6,14,24H,7-8H2,(H,21,25)(H,22,26)/t14-/m0/s1
AINKAEOLXJMQAT-AWEZNQCLSA-N
C1=CC(=C(C=C1F)F)[C@H](CO)NC(=O)CN2C(=O)NC3=C(S2(=O)=O)C=C(C=C3)F
C17H14F3N3O5S
C1=CC(=C(C=C1F)F)C(CO)NC(=O)CN2C(=O)NC3=C(S2(=O)=O)C=C(C=C3)F
N-[(1R)-1-(2,4-difluorophenyl)-2-hydroxyethyl]-2-(7-fluoro-1,1,3-trioxo-4H-1lambda6,2,4-benzothiadiazin-2-yl)acetamide
N-[(1R)-1-(2,4-difluorophenyl)-2-hydroxyethyl]-2-(7-fluoro-1,1,3-trioxo-3,4-dihydro-2H-1λ⁶,2,4-benzothiadiazin-2-yl)acetamide
null
null
null
InChI=1S/C13H13F3N2/c14-13(15,16)7-4-5-11-10(6-7)8-2-1-3-9(8)12(17)18-11/h4-6,8-9H,1-3H2,(H2,17,18)/t8-,9+/m0/s1
AINOZXUWKRFZDV-BRJQIKQISA-N
[H][C@@]12CCC[C@]1([H])C1=CC(=CC=C1N=C2N)C(F)(F)F
C13H13F3N2
null
null
(3aR,9bS)-8-(trifluoromethyl)-1H,2H,3H,3aH,9bH-cyclopenta[c]quinolin-4-amine
null
null
null
InChI=1S/C27H27FN2O5S/c1-29(2)26(31)20-5-3-19(4-6-20)21-7-12-25-22(17-21)18-34-27(35-25)13-15-30(16-14-27)36(32,33)24-10-8-23(28)9-11-24/h3-12,17H,13-16,18H2,1-2H3
AINQLEPRVDWAAR-UHFFFAOYSA-N
CN(C)C(=O)C1=CC=C(C=C1)C1=CC=C2OC3(CCN(CC3)[S](=O)(=O)C3=CC=C(F)C=C3)OCC2=C1
C27H27FN2O5S
CN(C)C(=O)C1=CC=C(C=C1)C2=CC3=C(C=C2)OC4(CCN(CC4)S(=O)(=O)C5=CC=C(C=C5)F)OC3
4-[1'-(4-fluorophenyl)sulfonylspiro[4H-1,3-benzodioxine-2,4'-piperidine]-6-yl]-N,N-dimethylbenzamide
4-[1'-(4-fluorobenzenesulfonyl)-4H-spiro[1,3-benzodioxine-2,4'-piperidin]-6-yl]-N,N-dimethylbenzamide
null
null
null
InChI=1S/C18H22N4OS/c1-5-23-21-16(18(3,4)22-9-8-19-12-22)17-20-11-15(24-17)7-6-14-10-13(14)2/h8-9,11-14H,5,10H2,1-4H3
AINRPKQSGUGUHA-UHFFFAOYSA-N
CCON=C(C1=NC=C(S1)C#CC1CC1C)C(C)(C)N1C=CN=C1
C18H22N4OS
null
null
ethoxy[2-(1H-imidazol-1-yl)-2-methyl-1-{5-[2-(2-methylcyclopropyl)ethynyl]-1,3-thiazol-2-yl}propylidene]amine
null
null
null
InChI=1S/C13H22O4/c1-9(14)5-8-13(17)11(2,3)10(15)6-7-12(13,4)16/h5,8,10,15-17H,6-7H2,1-4H3/b8-5+
AINWQXGCCNSLLQ-VMPITWQZSA-N
CC(=O)\C=C\C1(O)C(C)(C)C(O)CCC1(C)O
C13H22O4
CC(=O)C=CC1(O)C(C)(C)C(O)CCC1(C)O
null
(3E)-4-(1,3,6-trihydroxy-2,2,6-trimethylcyclohexyl)but-3-en-2-one
null
null
null
InChI=1S/C23H22F2N4O4/c1-13-9-21(14(2)8-16(13)17-11-31-10-15(17)3)32-12-18-19(29-23(30)28(4)26-27-29)6-5-7-20(18)33-22(24)25/h5-11,22H,12H2,1-4H3
AINYDVDXGQLTGD-UHFFFAOYSA-N
CN1N=NN(C1=O)C1=C(COC2=C(C)C=C(C3=COC=C3C)C(C)=C2)C(OC(F)F)=CC=C1
C23H22F2N4O4
null
null
1-[3-(difluoromethoxy)-2-{[2,5-dimethyl-4-(4-methylfuran-3-yl)phenoxy]methyl}phenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C25H30N2O4S/c1-7-9-19-23(31-25(29)30-5)22(24(28)27(26-19)12-8-2)21-18-14-15(3)13-16(4)17(18)10-11-20(21)32-6/h10-11,13-14H,7-9,12H2,1-6H3
AIOCMIKVEWEDOG-UHFFFAOYSA-N
CCCN1N=C(CCC)C(OC(=O)OC)=C(C1=O)C1=C(SC)C=CC2=C1C=C(C)C=C2C
C25H30N2O4S
null
null
5-[5,7-dimethyl-2-(methylsulfanyl)naphthalen-1-yl]-6-oxo-1,3-dipropyl-1,6-dihydropyridazin-4-yl methyl carbonate
null
null
null
InChI=1S/C37H23BN2O2/c1-22-20-34-36-37-35(22)24-10-2-4-12-27(24)40(37)28-13-5-3-11-25(28)38(36)26-21-23(18-19-31(26)41-34)39-29-14-6-8-16-32(29)42-33-17-9-7-15-30(33)39/h2-21H,1H3
AIODFNUXSDSYQQ-UHFFFAOYSA-N
B12C3=CC=CC=C3N4C5=CC=CC=C5C6=C4C1=C(C=C6C)OC7=C2C=C(C=C7)N8C9=CC=CC=C9OC1=CC=CC=C18
C37H23BN2O2
B12C3=CC=CC=C3N4C5=CC=CC=C5C6=C4C1=C(C=C6C)OC7=C2C=C(C=C7)N8C9=CC=CC=C9OC1=CC=CC=C18
25-methyl-18-phenoxazin-10-yl-22-oxa-8-aza-15-boraheptacyclo[13.10.2.02,7.08,26.09,14.016,21.023,27]heptacosa-1(26),2,4,6,9,11,13,16(21),17,19,23(27),24-dodecaene
25-methyl-18-(10H-phenoxazin-10-yl)-22-oxa-8-aza-15-boraheptacyclo[13.10.2.0²,⁷.0⁸,²⁶.0⁹,¹⁴.0¹⁶,²¹.0²³,²⁷]heptacosa-1(26),2,4,6,9,11,13,16,18,20,23(27),24-dodecaene
null
null
null
InChI=1S/C22H21F3N2O2S2/c23-22(24,25)16-5-3-15(4-6-16)13-31(28,29)26-17-7-8-19-18(11-17)21(9-10-21)20(30)27(19)12-14-1-2-14/h3-8,11,14,26H,1-2,9-10,12-13H2
AIOHSMYIYYJOND-UHFFFAOYSA-N
FC(F)(F)C1=CC=C(C[S](=O)(=O)NC2=CC=C3N(CC4CC4)C(=S)C4(CC4)C3=C2)C=C1
C22H21F3N2O2S2
null
null
N-[1'-(cyclopropylmethyl)-2'-sulfanylidene-1',2'-dihydrospiro[cyclopropane-1,3'-indol]-5'-yl]-1-[4-(trifluoromethyl)phenyl]methanesulfonamide
null
null
null
InChI=1S/C57H79N13O22/c1-24(2)15-33(48(82)63-36(18-41(59)74)50(84)65-37(19-42(75)76)51(85)62-34(16-28-11-13-30(73)14-12-28)54(88)69-45(25(3)4)57(91)92)61-55(89)40(23-71)68-53(87)39(21-44(79)80)66-52(86)38(20-43(77)78)64-49(83)35(17-29-22-60-32-10-8-7-9-31(29)32)67-56(90)46(27(6)72)70-47(81)26(5)58/h7-14,22,24-27,33-40,...
AIOJJTGWMNFDRW-MOUNQZKBSA-N
CC(C)C[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CC1=CNC2=CC=CC=C12)NC(=O)[C@@H](NC(=O)[C@H](C)N)[C@@H](C)O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)N[C@@H](C(C)C)C(O)=O
C57H79N13O22
null
null
(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S,3R)-2-[(2S)-2-aminopropanamido]-3-hydroxybutanamido]-3-(1H-indol-3-yl)propanamido]-3-carboxypropanamido]-3-carboxypropanamido]-3-hydroxypropanamido]-4-methylpentanamido]-3-carbamoylpropanamido]-3-carboxypropanamido]-3-(4-hydroxyphenyl)propanami...
null
null
null
InChI=1S/C22H15F3N6O6S2/c1-2-38(34,35)21-19(28-18-10-13(11-26-30(18)21)16-7-3-4-9-29(16)33)31-20(32)14-6-5-8-17(15(14)12-27-31)39(36,37)22(23,24)25/h3-12H,2H2,1H3
AIOOUWGMUNPYGO-UHFFFAOYSA-N
CC[S](=O)(=O)C1=C(N=C2C=C(C=NN12)C1=CC=CC=[N]1=O)N1N=CC2=C(C=CC=C2C1=O)[S](=O)(=O)C(F)(F)F
C22H15F3N6O6S2
null
null
2-[3-(ethanesulfonyl)-7-(1-oxo-1λ⁵-pyridin-2-yl)imidazo[1,2-b]pyridazin-2-yl]-5-trifluoromethanesulfonyl-1,2-dihydrophthalazin-1-one
null
null
null
InChI=1S/C30H25N3O5/c1-14-12-17-15-8-4-7-11-20(15)32(3)25(17)28(35)27(34)23-22(14)29(36)33-21(30(37)38)13-18-16-9-5-6-10-19(16)31(2)24(18)26(23)33/h4-11,14,21-22H,12-13H2,1-3H3,(H,37,38)/t14-,21-,22-/m0/s1
AIOPRKCOWMXNIX-RWGOJESNSA-N
[H][C@]12[C@@H](C)CC3=C(N(C)C4=CC=CC=C34)C(=O)C(=O)C1=C1N([C@@H](CC3=C1N(C)C1=CC=CC=C31)C(O)=O)C2=O
C30H25N3O5
null
null
(13S,16S,17S)-4,17,26-trimethyl-15,28,29-trioxo-4,14,26-triazaheptacyclo[14.13.0.0²,¹⁴.0³,¹¹.0⁵,¹⁰.0¹⁹,²⁷.0²⁰,²⁵]nonacosa-1,3(11),5,7,9,19(27),20,22,24-nonaene-13-carboxylic acid
null
null
null
InChI=1S/C26H27F3O5S/c1-15(16-8-10-35(32,33)11-9-16)20-14-22(30)24(25(20)31)21-13-18(6-7-23(21)34-2)17-4-3-5-19(12-17)26(27,28)29/h3-7,12-13,15-16,20,30H,8-11,14H2,1-2H3
AIORNOBOMUMLAO-UHFFFAOYSA-N
COC1=C(C=C(C=C1)C1=CC(=CC=C1)C(F)(F)F)C1=C(O)CC(C(C)C2CC[S](=O)(=O)CC2)C1=O
C26H27F3O5S
null
null
4-(1-{4-hydroxy-3-[4-methoxy-3'-(trifluoromethyl)-[1,1'-biphenyl]-3-yl]-2-oxocyclopent-3-en-1-yl}ethyl)-1λ⁶-thiane-1,1-dione
null
null
null
InChI=1S/C20H19FN4O3S/c1-12(13-4-5-23-16(7-13)11-22)24-19(29)20(27-3)10-18(25-28-20)14-6-15(21)9-17(8-14)26-2/h4-9,12H,10H2,1-3H3,(H,24,29)
AIOSTXWDEJPKLF-UHFFFAOYSA-N
COC1=CC(F)=CC(=C1)C1=NOC(C1)(OC)C(=S)NC(C)C1=CC=NC(=C1)C#N
C20H19FN4O3S
null
null
N-[1-(2-cyanopyridin-4-yl)ethyl]-3-(3-fluoro-5-methoxyphenyl)-5-methoxy-4,5-dihydro-1,2-oxazole-5-carbothioamide
null
null
null
InChI=1S/C31H41ClN2O7/c1-18(2)13-23(30(37)40-8)33-27(35)16-26-29(36)34(17-31(3,4)5)24-12-9-19(32)14-22(24)28(41-26)21-11-10-20(38-6)15-25(21)39-7/h9-12,14-15,18,23,26,28H,13,16-17H2,1-8H3,(H,33,35)/t23-,26-,28-/m0/s1
AIOWYOAOQWNTDV-WSHBGFIESA-N
COC(=O)[C@H](CC(C)C)NC(=O)C[C@@H]1O[C@H](C2=CC(Cl)=CC=C2N(CC(C)(C)C)C1=O)C1=C(OC)C=C(OC)C=C1
C31H41ClN2O7
COC(=O)C(CC(C)C)NC(=O)CC1OC(C2=CC(Cl)=CC=C2N(CC(C)(C)C)C1=O)C1=C(OC)C=C(OC)C=C1
methyl (2S)-2-[[2-[(3S,5R)-7-chloro-5-(2,4-dimethoxyphenyl)-1-(2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetyl]amino]-4-methylpentanoate
methyl (2S)-2-{2-[(3S,5R)-7-chloro-5-(2,4-dimethoxyphenyl)-1-(2,2-dimethylpropyl)-2-oxo-1,2,3,5-tetrahydro-4,1-benzoxazepin-3-yl]acetamido}-4-methylpentanoate
null
{"wo":1}
null
InChI=1S/C24H24BrClN2O3/c1-13-6-7-14(2)22(28-24(29)30-5)18(13)12-31-20-11-15(3)17(10-16(20)4)23-21(26)19(25)8-9-27-23/h6-11H,12H2,1-5H3,(H,28,29)
AIPBOZIUIBYSLQ-UHFFFAOYSA-N
COC(=O)NC1=C(COC2=CC(C)=C(C=C2C)C2=C(Cl)C(Br)=CC=N2)C(C)=CC=C1C
C24H24BrClN2O3
null
null
methyl N-(2-{[4-(4-bromo-3-chloropyridin-2-yl)-2,5-dimethylphenoxy]methyl}-3,6-dimethylphenyl)carbamate
null
null
null
InChI=1S/C11H12ClNO/c1-8(11(14)13(2)3)9-4-6-10(12)7-5-9/h4-7H,1H2,2-3H3
AIPHWYBVTBJFOB-UHFFFAOYSA-N
CN(C)C(=O)C(=C)C1=CC=C(C=C1)Cl
C11H12ClNO
CN(C)C(=O)C(=C)C1=CC=C(C=C1)Cl
2-(4-chlorophenyl)-N,N-dimethylprop-2-enamide
2-(4-chlorophenyl)-N,N-dimethylprop-2-enamide
{"alternativeParents":["CHEMONTID:0000037","CHEMONTID:0001099","CHEMONTID:0001030","CHEMONTID:0001664","CHEMONTID:0002452","CHEMONTID:0000347","CHEMONTID:0001516","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0001831"],"directParent":"CHEMONTID:0002363","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecul...
null
null
InChI=1S/C19H10ClF4N3O/c1-2-3-10-4-7-13(25-9-10)14-8-15(28)27-18(26-14)16-11(19(22,23)24)5-6-12(20)17(16)21/h4-9H,1H3,(H,26,27,28)
AIPLAWMCLCZUAV-UHFFFAOYSA-N
CC#CC1=CN=C(C=C1)C2=CC(=O)NC(=N2)C3=C(C=CC(=C3F)Cl)C(F)(F)F
C19H10ClF4N3O
CC#CC1=CN=C(C=C1)C2=CC(=O)NC(=N2)C3=C(C=CC(=C3F)Cl)C(F)(F)F
2-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]-4-(5-prop-1-ynylpyridin-2-yl)-1H-pyrimidin-6-one
2-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]-6-[5-(prop-1-yn-1-yl)pyridin-2-yl]-1,4-dihydropyrimidin-4-one
null
null
null
InChI=1S/C11H11NO3.ClH/c12-9(11(13)14)6-8-5-7-3-1-2-4-10(7)15-8;/h1-5,9H,6,12H2,(H,13,14);1H
AIPMGMUQQIIYRV-UHFFFAOYSA-N
C1=CC=C2C(=C1)C=C(O2)CC(C(=O)O)N.Cl
C11H12ClNO3
C1=CC=C2C(=C1)C=C(O2)CC(C(=O)O)N.Cl
2-amino-3-(1-benzofuran-2-yl)propanoic acid;hydrochloride
2-amino-3-(1-benzofuran-2-yl)propanoic acid hydrochloride
null
{"wo":1}
null
InChI=1S/C31H32N4O6/c1-21-6-2-9-24(16-21)41-25-10-3-8-23(17-25)31(13-5-14-31)30(39)34(19-22-7-4-15-32-18-22)26(29(38)33-40)20-35-27(36)11-12-28(35)37/h2-4,6-10,15-18,26,40H,5,11-14,19-20H2,1H3,(H,33,38)/t26-/m1/s1
AIPOMNQGXUZBDG-AREMUKBSSA-N
CC1=CC=CC(OC2=CC=CC(=C2)C2(CCC2)C(=O)N(CC2=CN=CC=C2)[C@H](CN2C(=O)CCC2=O)C(=O)NO)=C1
C31H32N4O6
CC1=CC=CC(OC2=CC=CC(=C2)C2(CCC2)C(=O)N(CC2=CN=CC=C2)C(CN2C(=O)CCC2=O)C(=O)NO)=C1
null
(2R)-3-(2,5-dioxopyrrolidin-1-yl)-N-hydroxy-2-(1-{1-[3-(3-methylphenoxy)phenyl]cyclobutyl}-N-[(pyridin-3-yl)methyl]formamido)propanamide
null
null
null
InChI=1S/C35H31BrF2IN5O3/c1-43-35(45)44(42-41-43)32-13-7-12-31(39)29(32)21-46-33-15-14-24(18-30(33)36)34(40-47-20-22-16-25(37)19-26(38)17-22)28-11-6-5-10-27(28)23-8-3-2-4-9-23/h5-7,10-19,23H,2-4,8-9,20-21H2,1H3
AIPPATDBBKYYHL-UHFFFAOYSA-N
CN1N=NN(C1=O)C1=C(COC2=C(Br)C=C(C=C2)C(=NOCC2=CC(F)=CC(F)=C2)C2=C(C=CC=C2)C2CCCCC2)C(I)=CC=C1
C35H31BrF2IN5O3
null
null
1-[2-({2-bromo-4-[(2-cyclohexylphenyl)({[(3,5-difluorophenyl)methoxy]imino})methyl]phenoxy}methyl)-3-iodophenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C16H14F5N3O/c1-23(2)24(9-10-5-6-12(17)13(18)8-10)15(25)14-11(16(19,20)21)4-3-7-22-14/h3-8H,9H2,1-2H3
AIPUOBAWKXKAAB-UHFFFAOYSA-N
CN(C)N(CC1=CC(F)=C(F)C=C1)C(=O)C1=C(C=CC=N1)C(F)(F)F
C16H14F5N3O
null
null
N-[(3,4-difluorophenyl)methyl]-N',N'-dimethyl-3-(trifluoromethyl)pyridine-2-carbohydrazide
null
null
null
InChI=1S/C18H19ClN4/c1-3-4-7-13-8-5-6-9-14(13)18-21-17(22-23(18)2)15-10-11-20-12-16(15)19/h5-6,8-12H,3-4,7H2,1-2H3
AIPVAXSKMBHOGL-UHFFFAOYSA-N
CCCCC1=C(C=CC=C1)C1=NC(=NN1C)C1=CC=NC=C1Cl
C18H19ClN4
null
null
4-[5-(2-butylphenyl)-1-methyl-1H-1,2,4-triazol-3-yl]-3-chloropyridine
null
null
null
InChI=1S/C23H23F5N4O4/c1-4-32(21(35)36-3)12-22(19(33)30-17-6-5-14(24)10-16(17)25)15(11-31(2)20(22)34)13-7-8-29-18(9-13)23(26,27)28/h5-10,15H,4,11-12H2,1-3H3,(H,30,33)
AIPWMHZRYVUUQR-UHFFFAOYSA-N
CCN(CC1(C(CN(C)C1=O)C1=CC=NC(=C1)C(F)(F)F)C(=O)NC1=C(F)C=C(F)C=C1)C(=O)OC
C23H23F5N4O4
null
null
methyl N-({3-[(2,4-difluorophenyl)carbamoyl]-1-methyl-2-oxo-4-[2-(trifluoromethyl)pyridin-4-yl]pyrrolidin-3-yl}methyl)-N-ethylcarbamate
null
null
null
InChI=1S/2C15H21.2Cl.Zr/c2*1-3-15(2,14-11-7-8-12-14)13-9-5-4-6-10-13;;;/h2*5,7-9,11-13H,3-4,6,10H2,1-2H3;;;/q4*-1;+4
AIPXMLHXJYHRDK-UHFFFAOYSA-N
C([C-]12[Zr+4]3456789([CH]([CH]3=[CH]14)=[CH]25)([CH]1=[CH]6[C-]7(C(C2C=CCCC2)(CC)C)[CH]8=[CH]91)([Cl-])[Cl-])(C1C=CCCC1)(CC)C |c:12,19,29,36,t:5,8,(8.09,14.03,;6.86,13.32,;3.44,8.03,;.08,13.32,;2.23,12.07,;4.71,12.07,;3.44,15.5,;,2.82,;3.37,.63,;6.79,2.82,;8.02,2.1,;9.25,2.82,;10.58,2.05,;11.91,2.82,;11.91,4.35,;10.58...
C30H42Cl2Zr
C([C-]12[Zr+4]3456789([CH]([CH]3=[CH]14)=[CH]25)([CH]1=[CH]6[C-]7(C(C2C=CCCC2)(CC)C)[CH]8=[CH]91)([Cl-])[Cl-])(C1C=CCCC1)(CC)C
null
null
null
null
null
InChI=1S/C26H27Cl2N5OS/c1-6-17-9-8-10-23(33-26(34)32(5)30-31-33)20(17)14-35-24-13-21(27)19(12-18(24)7-2)22-11-15(3)25(28)16(4)29-22/h8-13H,6-7,14H2,1-5H3
AIQAXRXGGYZDEI-UHFFFAOYSA-N
CCC1=CC=CC(N2N=NN(C)C2=O)=C1CSC1=C(CC)C=C(C(Cl)=C1)C1=CC(C)=C(Cl)C(C)=N1
C26H27Cl2N5OS
null
null
1-[2-({[5-chloro-4-(5-chloro-4,6-dimethylpyridin-2-yl)-2-ethylphenyl]sulfanyl}methyl)-3-ethylphenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C26H28Cl2N4Si/c1-19(23-15-29-18-30-16-23)26(22-8-6-20(7-9-22)10-11-33(3,4)5)31-32(2)17-21-12-24(27)14-25(28)13-21/h6-9,12-16,18-19H,17H2,1-5H3
AIQFABURBGUJLY-UHFFFAOYSA-N
CC(C(=NN(C)CC1=CC(Cl)=CC(Cl)=C1)C1=CC=C(C=C1)C#C[Si](C)(C)C)C1=CN=CN=C1
C26H28Cl2N4Si
null
null
5-(1-{2-[(3,5-dichlorophenyl)methyl]-2-methylhydrazin-1-ylidene}-1-{4-[2-(trimethylsilyl)ethynyl]phenyl}propan-2-yl)pyrimidine
null
null
null
InChI=1S/C20H24O2/c1-19-11-12-6-8-20-9-7-14(21)10-13(20)2-3-15(18(12)20)16(19)4-5-17(19)22/h7,9-10,12,15-16,18H,2-6,8,11H2,1H3/t12-,15-,16-,18-,19-,20-/m0/s1
AIQJDAWKYXXSQI-FVYWFPKDSA-N
[H][C@]12CC[C@]34C=CC(=O)C=C3CC[C@@]([H])([C@]3([H])CCC(=O)[C@@]3(C)C1)[C@]24[H]
C20H24O2
[H]C12CCC34C=CC(=O)C=C3CCC([H])(C3([H])CCC(=O)C3(C)C1)C24[H]
null
(1R,4S,6S,10S,11S,19S)-6-methylpentacyclo[9.7.1.0¹,¹⁴.0⁴,¹⁹.0⁶,¹⁰]nonadeca-14,17-diene-7,16-dione
null
null
null
InChI=1S/C36H36F3N7O3/c1-4-31(47)41-21-23-11-17-46(18-12-23)29-8-7-26(20-27(29)36(37,38)39)42-34(48)25-6-5-22(2)30(19-25)49-35-32-28(13-16-45(32)3)43-33(44-35)24-9-14-40-15-10-24/h5-10,13-16,19-20,23H,4,11-12,17-18,21H2,1-3H3,(H,41,47)(H,42,48)
AIQJMYGYUDKWJP-UHFFFAOYSA-N
CCC(=O)NCC1CCN(CC1)C1=C(C=C(NC(=O)C2=CC=C(C)C(OC3=C4N(C)C=CC4=NC(=N3)C3=CC=NC=C3)=C2)C=C1)C(F)(F)F
C36H36F3N7O3
CCC(=O)NCC1CCN(CC1)C2=C(C=C(C=C2)NC(=O)C3=CC(=C(C=C3)C)OC4=NC(=NC5=C4N(C=C5)C)C6=CC=NC=C6)C(F)(F)F
4-methyl-3-(5-methyl-2-pyridin-4-ylpyrrolo[3,2-d]pyrimidin-4-yl)oxy-N-[4-[4-[(propanoylamino)methyl]piperidin-1-yl]-3-(trifluoromethyl)phenyl]benzamide
4-methyl-3-{[5-methyl-2-(pyridin-4-yl)-5H-pyrrolo[3,2-d]pyrimidin-4-yl]oxy}-N-{4-[4-(propanamidomethyl)piperidin-1-yl]-3-(trifluoromethyl)phenyl}benzamide
null
null
null
InChI=1S/C24H16F7N5O3S/c1-3-12-7-20(40-21(12)39-24(29,30)31)14-8-16(23(26,27)28)19(9-17(14)25)38-11-15-13(10-32)5-4-6-18(15)36-22(37)35(2)33-34-36/h4-9H,3,11H2,1-2H3
AIQKCWPCUZHGQE-UHFFFAOYSA-N
CCC1=C(OC(F)(F)F)SC(=C1)C1=CC(=C(OCC2=C(C=CC=C2C#N)N2N=NN(C)C2=O)C=C1F)C(F)(F)F
C24H16F7N5O3S
null
null
2-({4-[4-ethyl-5-(trifluoromethoxy)thiophen-2-yl]-5-fluoro-2-(trifluoromethyl)phenoxy}methyl)-3-(4-methyl-5-oxo-4,5-dihydro-1H-1,2,3,4-tetrazol-1-yl)benzonitrile
null
null
null
InChI=1S/C27H25N9O3/c28-25-21-5-4-20(15-22(21)29-17-30-25)36-27(31-26(32-36)18-6-13-34(39)14-7-18)23(37)16-33-11-8-19(9-12-33)35-10-2-1-3-24(35)38/h1-7,10,13-15,17,19H,8-9,11-12,16H2,(H2,28,29,30)
AIQNOVZLOHOYLF-UHFFFAOYSA-N
NC1=NC=NC2=C1C=CC(=C2)N1N=C(N=C1C(=O)CN1CCC(CC1)N1C=CC=CC1=O)C1=CC=[N](=O)C=C1
C27H25N9O3
NC1=NC=NC2=C1C=CC(=C2)N1N=C(N=C1C(=O)CN1CCC(CC1)N1C=CC=CC1=O)C1=CC=N(=O)C=C1
null
4-[1-(4-aminoquinazolin-7-yl)-5-{2-[4-(2-oxo-1,2-dihydropyridin-1-yl)piperidin-1-yl]acetyl}-1H-1,2,4-triazol-3-yl]-1λ⁵-pyridin-1-one
null
null
null
InChI=1S/C83H117N19O26/c1-9-41(4)66(97-70(115)51(84)32-48-35-86-52-20-14-13-19-50(48)52)79(124)95-56(34-64(111)112)74(119)99-68(44(7)105)81(126)96-58(39-103)75(120)98-67(43(6)104)78(123)88-37-63(110)92-57(33-61(85)108)83(128)102-28-16-22-60(102)77(122)100-69(45(8)106)80(125)94-55(31-47-23-25-49(107)26-24-47)72(117)90-4...
AIQRQVHJUIYZRE-XOKGYJDJSA-N
CC[C@H](C)[C@H](NC(=O)[C@@H](N)CC1=CNC2=CC=CC=C12)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CO)C(=O)N[C@@H]([C@@H](C)O)C(=O)NCC(=O)N[C@@H](CC(N)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)NCC(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CC(C)C)C(=O...
C83H117N19O26
null
null
(3S)-3-[(2S,3S)-2-[(2S)-2-amino-3-(1H-indol-3-yl)propanamido]-3-methylpentanamido]-3-{[(1S,2R)-1-{[(1S)-1-{[(1S,2R)-1-[({[(2S)-3-carbamoyl-1-[(2S)-2-{[(1S,2R)-1-{[(1S)-1-{[(2S)-1-[(2S)-2-[({[(1S)-1-{[(1S)-1-[(carboxymethyl)carbamoyl]-3-methylbutyl]carbamoyl}-2-phenylethyl]carbamoyl}methyl)carbamoyl]pyrrolidin-1-yl]-1-o...
null
null
null
InChI=1S/C11H10BrFO3/c1-2-15-11(14)10-9(16-10)8-6(12)4-3-5-7(8)13/h3-5,9-10H,2H2,1H3
AIRARJAWJPYZNG-UHFFFAOYSA-N
CCOC(=O)C1OC1C1=C(Br)C=CC=C1F
C11H10BrFO3
null
null
ethyl 3-(2-bromo-6-fluorophenyl)oxirane-2-carboxylate
null
null
null
InChI=1S/C12H11BrO/c1-8-7-12(14-9(8)2)10-3-5-11(13)6-4-10/h3-7H,1-2H3
AIRASZOOLRBCGM-UHFFFAOYSA-N
CC1=C(C)C=C(O1)C1=CC=C(Br)C=C1
C12H11BrO
null
null
5-(4-bromophenyl)-2,3-dimethylfuran
null
null
null
InChI=1S/C21H21ClO3Se/c1-2-6-19(23)24-13-16-14-25-20(15-9-11-17(22)12-10-15)21(16)26-18-7-4-3-5-8-18/h3-5,7-12,20H,2,6,13-14H2,1H3/t20-/m0/s1
AIRBMJDOSHHYGW-FQEVSTJZSA-N
CCCC(=O)OCC1=C([Se]C2=CC=CC=C2)[C@@H](OC1)C1=CC=C(Cl)C=C1
C21H21ClO3Se
null
null
[(5S)-5-(4-chlorophenyl)-4-(phenylselanyl)-2,5-dihydrofuran-3-yl]methyl butanoate
null
null
null
InChI=1S/C16H11Br2Cl2N3OS/c17-10-3-6-25-15(10)16(24)21-4-1-9-7-12(20)13(8-11(9)19)23-14(18)2-5-22-23/h2-3,5-8H,1,4H2,(H,21,24)
AIRBZABIGUMNNI-UHFFFAOYSA-N
ClC1=CC(N2N=CC=C2Br)=C(Cl)C=C1CCNC(=O)C1=C(Br)C=CS1
C16H11Br2Cl2N3OS
null
null
3-bromo-N-{2-[4-(5-bromo-1H-pyrazol-1-yl)-2,5-dichlorophenyl]ethyl}thiophene-2-carboxamide
null
null
null
InChI=1S/C17H17ClN2O2/c1-5-15-16(14-8-7-13(21-4)11-12(14)2)17(20(3)19-15)22-10-6-9-18/h1,6-9,11H,10H2,2-4H3
AIRKKAKROTVTOL-UHFFFAOYSA-N
COC1=CC(C)=C(C=C1)C1=C(OCC=CCl)N(C)N=C1C#C
C17H17ClN2O2
null
null
5-[(3-chloroprop-2-en-1-yl)oxy]-3-ethynyl-4-(4-methoxy-2-methylphenyl)-1-methyl-1H-pyrazole
null
null
null
InChI=1S/C10H11NO3/c1-2-14-10(13)8-3-5-11-9(7-8)4-6-12/h2-3,5,7,12H,1,4,6H2
AIRLSXAVAYRAIL-UHFFFAOYSA-N
OCCC1=CC(=CC=N1)C(=O)OC=C
C10H11NO3
null
null
ethenyl 2-(2-hydroxyethyl)pyridine-4-carboxylate
null
null
null
InChI=1S/C23H23Cl2F2N3O2/c1-4-18-21(22(30(3)29-18)19-14(24)7-5-8-16(19)26)23(31)20-15(25)11-13(12-17(20)27)32-10-6-9-28-2/h5,7-8,11-12,28H,4,6,9-10H2,1-3H3
AIRNAGXKGDMENN-UHFFFAOYSA-N
CCC1=NN(C)C(=C1C(=O)C1=C(Cl)C=C(OCCCNC)C=C1F)C1=C(Cl)C=CC=C1F
C23H23Cl2F2N3O2
null
null
(3-{3-chloro-4-[5-(2-chloro-6-fluorophenyl)-3-ethyl-1-methyl-1H-pyrazole-4-carbonyl]-5-fluorophenoxy}propyl)(methyl)amine
null
null
null
InChI=1S/C23H21Cl2N3O3/c1-14-15(10-26)8-16(12-28-14)19(11-27)18(23-20(24)5-2-6-21(23)25)9-22(29)31-13-17-4-3-7-30-17/h2,5-6,8,12,17-19H,3-4,7,9,13H2,1H3/t17?,18-,19-/m1/s1
AIRNIKGPCMHJDH-OMKBGSMGSA-N
CC1=NC=C(C=C1C#N)[C@@H](C#N)[C@@H](CC(=O)OCC1CCCO1)C1=C(Cl)C=CC=C1Cl
C23H21Cl2N3O3
null
null
(oxolan-2-yl)methyl (3R,4S)-4-cyano-4-(5-cyano-6-methylpyridin-3-yl)-3-(2,6-dichlorophenyl)butanoate
null
null
null
InChI=1S/C28H41N3O2/c1-4-18-7-5-6-8-23(18)30-26(33)29-17-19-9-11-21-20-10-12-24-28(3,16-14-25(32)31-24)22(20)13-15-27(19,21)2/h5-8,19-22,24H,4,9-17H2,1-3H3,(H,31,32)(H2,29,30,33)/t19-,20+,21+,22+,24-,27-,28-/m1/s1
AIRNPRHFTZHKHD-MPKBZRBVSA-N
[H][C@@]12CC[C@H](CNC(=O)NC3=C(CC)C=CC=C3)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC[C@@]2([H])NC(=O)CC[C@]12C
C28H41N3O2
[H]C12CCC(CNC(=O)NC3=C(CC)C=CC=C3)C1(C)CCC1([H])C2([H])CCC2([H])NC(=O)CCC12C
1-[[(1S,3aS,3bS,5aR,9aR,9bS,11aS)-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,8,9,9b,10,11-tetradecahydroindeno[5,4-f]quinolin-1-yl]methyl]-3-(2-ethylphenyl)urea
3-{[(4aR,4bS,6aS,7S,9aS,9bS,11aR)-4a,6a-dimethyl-2-oxo-hexadecahydro-1H-indeno[5,4-f]quinolin-7-yl]methyl}-1-(2-ethylphenyl)urea
{"alternativeParents":["CHEMONTID:0003245","CHEMONTID:0003252","CHEMONTID:0003056","CHEMONTID:0003787","CHEMONTID:0001935","CHEMONTID:0001581","CHEMONTID:0000164","CHEMONTID:0000517","CHEMONTID:0001663","CHEMONTID:0004139","CHEMONTID:0000278","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0001831"],"directParent":"...
{"de":1,"ep":3,"jp":1,"us":3,"wo":2}
null
InChI=1S/C15H12F3N3OS/c1-22-14-19-13(11-5-3-2-4-6-11)20-21(14)8-10-7-12(23-9-10)15(16,17)18/h2-7,9H,8H2,1H3
AIRVSYAJXSSLPE-UHFFFAOYSA-N
COC1=NC(=NN1CC1=CSC(=C1)C(F)(F)F)C1=CC=CC=C1
C15H12F3N3OS
null
null
5-methoxy-3-phenyl-1-{[5-(trifluoromethyl)thiophen-3-yl]methyl}-1H-1,2,4-triazole
null
null
null
InChI=1S/C24H23FN4O3/c1-12-7-14(10-26)9-15-18(12)13(2)8-16(25)19(15)20-21(32-23(31)24(3,4)5)17(11-27)28-29(6)22(20)30/h7,9,13H,8H2,1-6H3
AIRVYXAMDJOXPL-UHFFFAOYSA-N
CC1CC(F)=C(C2=CC(=CC(C)=C12)C#N)C1=C(OC(=O)C(C)(C)C)C(=NN(C)C1=O)C#N
C24H23FN4O3
null
null
3-cyano-5-(7-cyano-2-fluoro-4,5-dimethyl-3,4-dihydronaphthalen-1-yl)-1-methyl-6-oxo-1,6-dihydropyridazin-4-yl 2,2-dimethylpropanoate
null
null
null
InChI=1S/C25H21F5N4O3S/c1-13-10-21(37-25(28,29)30)38-22(13)15-8-9-20(17(11-15)23(26)27)36-12-18-16(14-6-7-14)4-3-5-19(18)34-24(35)33(2)31-32-34/h3-5,8-11,14,23H,6-7,12H2,1-2H3
AIRYVRBEIHNUBU-UHFFFAOYSA-N
CN1N=NN(C1=O)C1=C(COC2=C(C=C(C=C2)C2=C(C)C=C(OC(F)(F)F)S2)C(F)F)C(=CC=C1)C1CC1
C25H21F5N4O3S
null
null
1-(3-cyclopropyl-2-{[2-(difluoromethyl)-4-[3-methyl-5-(trifluoromethoxy)thiophen-2-yl]phenoxy]methyl}phenyl)-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C8H17NO2.ClH/c1-5-7(9(3)4)8(10)11-6-2;/h7H,5-6H2,1-4H3;1H
AISABOQZEHUOHJ-UHFFFAOYSA-N
Cl.CCOC(=O)C(CC)N(C)C
C8H18ClNO2
null
null
ethyl 2-(dimethylamino)butanoate hydrochloride
null
null
null
InChI=1S/C26H33ClFNS2/c1-5-7-19(3)8-14-23(6-2)31-26(29-22-12-10-21(27)11-13-22)16-17-30-25-18-20(4)9-15-24(25)28/h9-13,15-19,23H,5-8,14H2,1-4H3/b17-16+,29-26?
AISATPOESKBKEI-BZIJKVNRSA-N
CCCC(C)CCC(CC)SC(\C=C\SC1=C(F)C=CC(C)=C1)=NC1=CC=C(Cl)C=C1
C26H33ClFNS2
null
null
(2E)-N-(4-chlorophenyl)-3-[(2-fluoro-5-methylphenyl)sulfanyl]-1-[(6-methylnonan-3-yl)sulfanyl]prop-2-en-1-imine
null
null
null
InChI=1S/C93H146N30O24S8/c1-47(2)31-52(96)74(129)117-63(40-149)84(139)111-55(21-13-29-103-92(99)100)78(133)113-58(33-50-23-25-51(124)26-24-50)81(136)119-68(45-154)89(144)123-66(43-152)87(142)115-60(36-71(98)126)83(138)120-69(46-155)90(145)121-64(41-150)85(140)110-54(20-10-12-28-95)77(132)114-59(35-70(97)125)82(137)109-...
AISDQNCWTRJUDG-FDVIOTQISA-N
CC(C)C[C@H](N)C(=O)N[C@@H](CS)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)N[C@@H](CS)C(=O)N[C@@H](CS)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CS)C(=O)N[C@@H](CS)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CS)C(=O)NCC(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CS)C(=O)N[C@@H](CS)C(=O)...
C93H146N30O24S8
null
null
(2S)-2-[(2S)-2-[(2R)-2-[(2R)-2-[(2S)-2-{2-[(2R)-2-{2-[(2S)-6-amino-2-[(2S)-2-[(2S)-6-amino-2-[(2R)-2-[(2R)-2-[(2S)-2-[(2R)-2-[(2R)-2-[(2S)-2-[(2S)-2-[(2R)-2-[(2S)-2-amino-4-methylpentanamido]-3-sulfanylpropanamido]-5-carbamimidamidopentanamido]-3-(4-hydroxyphenyl)propanamido]-3-sulfanylpropanamido]-3-sulfanylpropanamid...
null
null
null
InChI=1S/C18H21N3O3/c1-11-8-9-14(10-15(11)20-18(23)24-4)19-17(22)21-16-12(2)6-5-7-13(16)3/h5-10H,1-4H3,(H,20,23)(H2,19,21,22)
AISGDZBZWXPOJQ-UHFFFAOYSA-N
COC(=O)NC1=CC(NC(=O)NC2=C(C)C=CC=C2C)=CC=C1C
C18H21N3O3
null
null
methyl N-(5-{[(2,6-dimethylphenyl)carbamoyl]amino}-2-methylphenyl)carbamate
null
null
null
InChI=1S/C20H18N2O2/c1-20(2,3)24-19(23)18-16-14-10-6-4-8-12(14)13-9-5-7-11-15(13)17(16)21-22-18/h4-11H,1-3H3,(H,21,22)
AISJYCWDHROZOL-UHFFFAOYSA-N
CC(C)(C)OC(=O)C1=C2C(=NN1)C1=CC=CC=C1C1=CC=CC=C21
C20H18N2O2
null
null
tert-butyl 3,4-diazatetracyclo[11.4.0.0²,⁶.0⁷,¹²]heptadeca-1(17),2,5,7,9,11,13,15-octaene-5-carboxylate
null
null
null
InChI=1S/C12H11F3N2O4S/c1-2-4-20-11-7-9(17-21-11)6-10(8-16)22(18,19)5-3-12(13,14)15/h1,7,10H,3-6H2
AISKUPQVIWRAQB-UHFFFAOYSA-N
FC(F)(F)CC[S](=O)(=O)C(CC1=NOC(OCC#C)=C1)C#N
C12H11F3N2O4S
null
null
3-[5-(prop-2-yn-1-yloxy)-1,2-oxazol-3-yl]-2-(3,3,3-trifluoropropanesulfonyl)propanenitrile
null
null
null
InChI=1S/C11H11F3O3S/c1-2-17-10-5-3-9(4-6-10)7-8-18(15,16)11(12,13)14/h3-8H,2H2,1H3
AISLOQHCTSBRBW-UHFFFAOYSA-N
CCOC1=CC=C(C=C[S](=O)(=O)C(F)(F)F)C=C1
C11H11F3O3S
null
null
1-ethoxy-4-(2-trifluoromethanesulfonylethenyl)benzene
null
null
null
InChI=1S/C20H23NO2S/c1-10-6-11(2)18(12(3)7-10)19-16(22)8-15(20(19)23)13(4)17-9-21-14(5)24-17/h6-7,9,13,15,19H,8H2,1-5H3
AISNMPSCCHNTOH-UHFFFAOYSA-N
CC(C1CC(=O)C(C1=O)C1=C(C)C=C(C)C=C1C)C1=CN=C(C)S1
C20H23NO2S
CC(C1CC(=O)C(C1=O)C1=C(C)C=C(C)C=C1C)C1=CN=C(C)S1
null
4-[1-(2-methyl-1,3-thiazol-5-yl)ethyl]-2-(2,4,6-trimethylphenyl)cyclopentane-1,3-dione
null
null
null
InChI=1S/C21H17Cl2N7O2/c1-29-21(31)30(28-27-29)17-4-2-3-14(12-5-6-12)15(17)11-32-18-8-7-13(9-24-18)16-10-25-19(22)20(23)26-16/h2-4,7-10,12H,5-6,11H2,1H3
AISOXGXPKDBUOG-UHFFFAOYSA-N
CN1N=NN(C1=O)C1=C(COC2=CC=C(C=N2)C2=NC(Cl)=C(Cl)N=C2)C(=CC=C1)C1CC1
C21H17Cl2N7O2
CN1N=NN(C1=O)C1=C(COC2=CC=C(C=N2)C2=NC(Cl)=C(Cl)N=C2)C(=CC=C1)C1CC1
null
1-[3-cyclopropyl-2-({[5-(5,6-dichloropyrazin-2-yl)pyridin-2-yl]oxy}methyl)phenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C24H20F2N4O/c1-15-14-30(2)29-21(15)17-11-9-16(10-12-17)18-6-3-4-8-20(18)28-24(31)22-19(23(25)26)7-5-13-27-22/h3-14,23H,1-2H3,(H,28,31)
AISSXXAGZWYFHI-UHFFFAOYSA-N
CN1C=C(C)C(=N1)C1=CC=C(C=C1)C1=C(NC(=O)C2=C(C=CC=N2)C(F)F)C=CC=C1
C24H20F2N4O
null
null
3-(difluoromethyl)-N-[4'-(1,4-dimethyl-1H-pyrazol-3-yl)-[1,1'-biphenyl]-2-yl]pyridine-2-carboxamide
null
null
null
InChI=1S/C17H16F3NO4/c1-3-8-11(22)7-12(23)14(15(8)24)16(25)9-5-6-13(17(18,19)20)21-10(9)4-2/h5-6,8,24H,3-4,7H2,1-2H3
AISVFVNZWKAPQL-UHFFFAOYSA-N
CCC1C(=O)CC(=O)C(C(=O)C2=C(CC)N=C(C=C2)C(F)(F)F)=C1O
C17H16F3NO4
null
null
6-ethyl-4-[2-ethyl-6-(trifluoromethyl)pyridine-3-carbonyl]-5-hydroxycyclohex-4-ene-1,3-dione
null
null
null
InChI=1S/C12H12N2O3/c1-7-3-4-8(2)10(5-7)14-11(15)6-9(13-14)12(16)17/h3-5H,6H2,1-2H3,(H,16,17)
AISVTCZVWRPIRY-UHFFFAOYSA-N
CC1=CC(N2N=C(CC2=O)C(O)=O)=C(C)C=C1
C12H12N2O3
CC1=CC(=C(C=C1)C)N2C(=O)CC(=N2)C(=O)O
1-(2,5-dimethylphenyl)-5-oxo-4H-pyrazole-3-carboxylic acid
1-(2,5-dimethylphenyl)-5-oxo-4,5-dihydro-1H-pyrazole-3-carboxylic acid
null
null
null
InChI=1S/C113H162N28O32S2/c1-10-56(6)89(107(167)122-57(7)92(152)123-69(24-16-38-120-113(118)119)95(155)138-91(59(9)144)112(172)173)136-102(162)79(52-174)133-94(154)70(36-37-84(115)147)124-97(157)72(44-61-28-32-64(145)33-29-61)126-101(161)76(47-85(116)148)127-100(160)75(46-63-50-121-68-23-15-14-22-66(63)68)130-106(166)8...
AISXZXUKADBAKN-VHMAEVPUSA-N
CC[C@H](C)[C@H](NC(=O)[C@H](CS)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC1=CNC2=CC=CC=C12)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CS)NC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(O)=...
C113H162N28O32S2
null
null
(3S)-3-[(2S,3R)-2-[(2S)-2-amino-3-hydroxypropanamido]-3-hydroxybutanamido]-4-[(2S)-2-{[(1S)-1-{[(2R)-1-[(2S)-2-{[(1S)-1-{[(1S)-1-{[(2S)-1-[(2S)-2-{[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1R)-1-{[(1S,2S)-1-{[(1S)-1-{[(1S)-4-carbamimidamido-1-{[(1S,2R)-1-carboxy-2-hydroxypropyl]carbamoyl}butyl]carbamoyl}ethyl]carb...
null
null
null
InChI=1S/C29H21Cl4N4O3P/c1-41(38,14-39-26-18(30)10-16(11-19(26)31)28-34-22-6-2-3-7-23(22)35-28)15-40-27-20(32)12-17(13-21(27)33)29-36-24-8-4-5-9-25(24)37-29/h2-13H,14-15H2,1H3,(H,34,35)(H,36,37)
AITABZORJLDLGW-UHFFFAOYSA-N
C[P](=O)(COC1=C(Cl)C=C(C=C1Cl)C1=NC2=CC=CC=C2N1)COC1=C(Cl)C=C(C=C1Cl)C1=NC2=CC=CC=C2N1
C29H21Cl4N4O3P
null
null
2-{4-[({[4-(1H-1,3-benzodiazol-2-yl)-2,6-dichlorophenoxy]methyl}(methyl)phosphoryl)methoxy]-3,5-dichlorophenyl}-1H-1,3-benzodiazole
null
null
null
InChI=1S/C17H20O5/c1-6-11(18)10-9-14(21-4)15-12(19-2)7-8-13(20-3)16(15)17(10)22-5/h6-9,11,18H,1H2,2-5H3
AITBDGJFUZSKQC-UHFFFAOYSA-N
COC1=CC=C(OC)C2=C1C(OC)=CC(C(O)C=C)=C2OC
C17H20O5
null
null
1-(1,4,5,8-tetramethoxynaphthalen-2-yl)prop-2-en-1-ol
null
null
null
InChI=1S/C24H18ClFN2O4/c25-18-7-3-5-16(13-18)22(15-27)20(21-9-1-2-10-23(21)28(30)31)11-12-32-24(29)17-6-4-8-19(26)14-17/h1-10,13-14,20,22H,11-12H2/t20-,22+/m1/s1
AITCTKWUZFLTPA-HJWBXKIQSA-N
FC1=CC=CC(=C1)C(=O)OCC[C@@H]([C@@H](C#N)C1=CC(Cl)=CC=C1)C1=C(C=CC=C1)[N](=O)=O
C24H18ClFN2O4
FC1=CC=CC(=C1)C(=O)OCCC(C(C#N)C1=CC(Cl)=CC=C1)C1=C(C=CC=C1)N(=O)=O
null
(3S,4R)-4-(3-chlorophenyl)-4-cyano-3-(2-nitrophenyl)butyl 3-fluorobenzoate
null
null
null
InChI=1S/C22H26ClN7O4S/c1-22(2)21(32)28(9-10-29(22)18(31)7-8-27-35(3,33)34)15-6-4-5-14(11-15)17-12-16(23)19-20(24)25-13-26-30(17)19/h4-6,11-13,27H,7-10H2,1-3H3,(H2,24,25,26)
AITCTTZAGVCGDC-UHFFFAOYSA-N
CC1(C)N(CCN(C2=CC=CC(=C2)C2=CC(Cl)=C3N2N=CN=C3N)C1=O)C(=O)CCN[S](C)(=O)=O
C22H26ClN7O4S
CC1(C(=O)N(CCN1C(=O)CCNS(=O)(=O)C)C2=CC=CC(=C2)C3=CC(=C4N3N=CN=C4N)Cl)C
N-[3-[4-[3-(4-amino-5-chloropyrrolo[2,1-f][1,2,4]triazin-7-yl)phenyl]-2,2-dimethyl-3-oxopiperazin-1-yl]-3-oxopropyl]methanesulfonamide
N-{3-[4-(3-{4-amino-5-chloropyrrolo[2,1-f][1,2,4]triazin-7-yl}phenyl)-2,2-dimethyl-3-oxopiperazin-1-yl]-3-oxopropyl}methanesulfonamide
null
null
null
InChI=1S/C14H14N2O3S2/c1-20-12-6-2-10(3-7-12)14(17)16-11-4-8-13(9-5-11)21(15,18)19/h2-9H,1H3,(H,16,17)(H2,15,18,19)
AITDGZVMAMFEAK-UHFFFAOYSA-N
CSC1=CC=C(C=C1)C(=O)NC2=CC=C(C=C2)S(=O)(=O)N
C14H14N2O3S2
CSC1=CC=C(C=C1)C(=O)NC2=CC=C(C=C2)S(=O)(=O)N
4-methylsulfanyl-N-(4-sulfamoylphenyl)benzamide
4-(methylsulfanyl)-N-(4-sulfamoylphenyl)benzamide
null
null
null
InChI=1S/C30H10F2N12/c31-13-5-7-19-21(9-13)38-29-27(36-19)41-24(42-29)16(11-33)23-15-3-1-2-4-18(15)35-25(40-23)17(12-34)26-43-28-30(44-26)39-22-10-14(32)6-8-20(22)37-28/h1-10H
AITFIMXLQJPBRJ-UHFFFAOYSA-N
FC1=CC2=NC3=NC(N=C3N=C2C=C1)=C(C#N)C1=NC2=C(C=CC=C2)C(=N1)C(C#N)=C1N=C2N=C3C=CC(F)=CC3=NC2=N1
C30H10F2N12
FC1=CC2=NC3=NC(N=C3N=C2C=C1)=C(C#N)C1=NC2=C(C=CC=C2)C(=N1)C(C#N)=C1N=C2N=C3C=CC(F)=CC3=NC2=N1
null
2-{2-[cyano({6-fluoro-2H-imidazo[4,5-b]quinoxalin-2-ylidene})methyl]quinazolin-4-yl}-2-{6-fluoro-2H-imidazo[4,5-b]quinoxalin-2-ylidene}acetonitrile
null
null
null
InChI=1S/C11H11N5O/c17-11-12-6-9-10(13-11)16(15-14-9)7-8-4-2-1-3-5-8/h1-5H,6-7H2,(H2,12,13,17)
AITHAFDLYAKGLF-UHFFFAOYSA-N
C1C2=C(NC(=O)N1)N(N=N2)CC3=CC=CC=C3
C11H11N5O
C1C2=C(NC(=O)N1)N(N=N2)CC3=CC=CC=C3
3-benzyl-6,7-dihydro-4H-triazolo[4,5-d]pyrimidin-5-one
3-benzyl-3H,4H,5H,6H,7H-[1,2,3]triazolo[4,5-d]pyrimidin-5-one
null
null
null
InChI=1S/C23H30N4O2/c1-6-8-11-26(7-2)20-13-16(4)24-23-22(20)25-21(29)14-27(23)19-10-9-18(17(5)28)12-15(19)3/h9-10,12-13H,6-8,11,14H2,1-5H3,(H,25,29)
AITIQURMMRAPNX-UHFFFAOYSA-N
CCCCN(CC)C1=C2C(=NC(=C1)C)N(CC(=O)N2)C3=C(C=C(C=C3)C(=O)C)C
C23H30N4O2
CCCCN(CC)c1cc(C)nc2c1NC(=O)CN2c1ccc(C(C)=O)cc1C
4-(4-acetyl-2-methylphenyl)-8-[butyl(ethyl)amino]-6-methyl-1,3-dihydropyrido[2,3-b]pyrazin-2-one
4-(4-acetyl-2-methylphenyl)-8-[butyl(ethyl)amino]-6-methyl-1H,2H,3H,4H-pyrido[2,3-b]pyrazin-2-one
{"alternativeParents":["CHEMONTID:0003902","CHEMONTID:0000060","CHEMONTID:0000119","CHEMONTID:0000284","CHEMONTID:0003671","CHEMONTID:0000321","CHEMONTID:0003901","CHEMONTID:0000283","CHEMONTID:0001091","CHEMONTID:0004152","CHEMONTID:0003886","CHEMONTID:0004144","CHEMONTID:0001663","CHEMONTID:0000160","CHEMONTID:000413...
null
null
InChI=1S/C10H11N3O6/c1-11(2)9-7(12(15)16)4-6(10(14)19-3)5-8(9)13(17)18/h4-5H,1-3H3
AITLYVZELNXYDJ-UHFFFAOYSA-N
CN(C)C1=C(C=C(C=C1[N+](=O)[O-])C(=O)OC)[N+](=O)[O-]
C10H11N3O6
CN(C)C1=C(C=C(C=C1[N+](=O)[O-])C(=O)OC)[N+](=O)[O-]
methyl 4-(dimethylamino)-3,5-dinitrobenzoate
methyl 4-(dimethylamino)-3,5-dinitrobenzoate
{"alternativeParents":["CHEMONTID:0001992","CHEMONTID:0000281","CHEMONTID:0001350","CHEMONTID:0000036","CHEMONTID:0000321","CHEMONTID:0003901","CHEMONTID:0004612","CHEMONTID:0003416","CHEMONTID:0000347","CHEMONTID:0003633","CHEMONTID:0001508","CHEMONTID:0003610","CHEMONTID:0000323","CHEMONTID:0004150","CHEMONTID:000386...
{"gb":3,"us":2}
null
InChI=1S/C25H30N2O3/c1-25(2,30)19-10-6-9-18(15-19)21-13-14-27(16-17-7-4-3-5-8-17)24(29)22(21)23(28)26-20-11-12-20/h3-10,15,20-22,30H,11-14,16H2,1-2H3,(H,26,28)
AITMQHUNNUSYDU-UHFFFAOYSA-N
CC(C)(O)C1=CC=CC(=C1)C1CCN(CC2=CC=CC=C2)C(=O)C1C(=O)NC1CC1
C25H30N2O3
null
null
1-benzyl-N-cyclopropyl-4-[3-(2-hydroxypropan-2-yl)phenyl]-2-oxopiperidine-3-carboxamide
null
null
null
InChI=1S/C35H23N/c1-2-10-25(11-3-1)36-26-19-18-23-21-30-29-14-6-9-17-33(29)35(34(30)22-24(23)20-26)31-15-7-4-12-27(31)28-13-5-8-16-32(28)35/h1-22,36H
AITOFHAOBUOWDY-UHFFFAOYSA-N
N(C1=CC=CC=C1)C1=CC=C2C=C3C4=CC=CC=C4C4(C5=CC=CC=C5C5=CC=CC=C45)C3=CC2=C1
C35H23N
null
null
N-phenylspiro[benzo[b]fluorene-11,9'-fluoren]-8-amine
null
null
null
InChI=1S/C16H20O4/c1-16(2)19-14(11-15(18)20-16)10-13(17)9-8-12-6-4-3-5-7-12/h3-7,11,13,17H,8-10H2,1-2H3/t13-/m0/s1
AITQGGQCRKDQQJ-ZDUSSCGKSA-N
CC1(C)OC(=O)C=C(C[C@@H](O)CCC2=CC=CC=C2)O1
C16H20O4
CC1(C)OC(=O)C=C(CC(O)CCC2=CC=CC=C2)O1
6-[(2S)-2-hydroxy-4-phenylbutyl]-2,2-dimethyl-1,3-dioxin-4-one
6-[(2S)-2-hydroxy-4-phenylbutyl]-2,2-dimethyl-2,4-dihydro-1,3-dioxin-4-one
{"alternativeParents":["CHEMONTID:0002279","CHEMONTID:0003891","CHEMONTID:0003626","CHEMONTID:0001661","CHEMONTID:0000050","CHEMONTID:0004140","CHEMONTID:0001137","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0001831"],"directParent":"CHEMONTID:0004472","intermediateNodes":["CHEMONTID:0001656"],"kingdom":"CHEMONTI...
null
null
InChI=1S/C18H16Cl2N2OS/c1-9-4-10(2)14(18-21-6-12(19)7-22-18)5-13(9)16-15(23)8-24-11(3)17(16)20/h4-7,11H,8H2,1-3H3
AITRJSAXNUYNLP-UHFFFAOYSA-N
CC1SCC(=O)C(=C1Cl)C1=CC(=C(C)C=C1C)C1=NC=C(Cl)C=N1
C18H16Cl2N2OS
null
null
5-chloro-4-[5-(5-chloropyrimidin-2-yl)-2,4-dimethylphenyl]-6-methyl-3,6-dihydro-2H-thiopyran-3-one
null
null
null
InChI=1S/C20H20N2O5S3/c1-28-12-22-16(30(2,26)27)11-21-18(20(22)25)19(24)17-14(23)9-6-10-15(17)29-13-7-4-3-5-8-13/h3-5,7-8,11H,6,9-10,12H2,1-2H3
AITUUIJYDWZIRQ-UHFFFAOYSA-N
CSCN1C(=O)C(=NC=C1[S](C)(=O)=O)C(=O)C1=C(CCCC1=O)SC1=CC=CC=C1
C20H20N2O5S3
null
null
6-methanesulfonyl-1-[(methylsulfanyl)methyl]-3-[6-oxo-2-(phenylsulfanyl)cyclohex-1-ene-1-carbonyl]-1,2-dihydropyrazin-2-one
null
null
null
InChI=1S/C19H13F4N3/c20-12-5-3-10(8-14(12)22)17-18(11-4-6-13(21)15(23)9-11)26-19-16(25-17)2-1-7-24-19/h3-6,8-9H,1-2,7H2,(H,24,26)
AITXKNXTENHKHK-UHFFFAOYSA-N
FC1=C(F)C=C(C=C1)C1=C(N=C2CCCN=C2N1)C1=CC(F)=C(F)C=C1
C19H13F4N3
C1CC2=NC(=C(N=C2NC1)C3=CC(=C(C=C3)F)F)C4=CC(=C(C=C4)F)F
2,3-bis(3,4-difluorophenyl)-5,6,7,8-tetrahydropyrido[2,3-b]pyrazine
2,3-bis(3,4-difluorophenyl)-4H,6H,7H,8H-pyrido[2,3-b]pyrazine
{"intermediateNodes":[],"alternativeParents":["CHEMONTID:0000067","CHEMONTID:0003886","CHEMONTID:0001031","CHEMONTID:0004144","CHEMONTID:0004139","CHEMONTID:0001517","CHEMONTID:0004150","CHEMONTID:0002449"],"substituents":["Fluorobenzene","Imidolactam","Pyrazine","Aryl halide","Aryl fluoride","Heteroaromatic compound",...
{"us":4}
null
InChI=1S/C37H24S7/c1-23(24-6-3-2-4-7-24)22-25-9-10-28(39-25)29-13-14-32(41-29)33-17-18-36(43-33)37-20-19-35(44-37)34-16-15-31(42-34)30-12-11-27(40-30)26-8-5-21-38-26/h2-22H,1H3
AIUHIQUBZZIFRY-UHFFFAOYSA-N
CC(=CC1=CC=C(S1)C1=CC=C(S1)C1=CC=C(S1)C1=CC=C(S1)C1=CC=C(S1)C1=CC=C(S1)C1=CC=CS1)C1=CC=CC=C1
C37H24S7
CC(=CC1=CC=C(S1)C1=CC=C(S1)C1=CC=C(S1)C1=CC=C(S1)C1=CC=C(S1)C1=CC=C(S1)C1=CC=CS1)C1=CC=CC=C1
null
5-(5'-{[2,2'-bithiophen]-5-yl}-[2,2'-bithiophen]-5-yl)-5'-[5-(2-phenylprop-1-en-1-yl)thiophen-2-yl]-2,2'-bithiophene
null
null
null
InChI=1S/C19H29NO2Si/c1-19(2,3)23(5,6)22-14-16(21)12-11-15-13-20(4)18-10-8-7-9-17(15)18/h7-10,13H,11-12,14H2,1-6H3
AIUIDIIJMUKIEK-UHFFFAOYSA-N
CN1C=C(CCC(=O)CO[Si](C)(C)C(C)(C)C)C2=CC=CC=C12
C19H29NO2Si
null
null
1-[(tert-butyldimethylsilyl)oxy]-4-(1-methyl-1H-indol-3-yl)butan-2-one
null
null
null
InChI=1S/C22H45O5P.H3N/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-20-26-28(24,25)27-22-18-16-21(23)17-19-22;/h21-23H,2-20H2,1H3,(H,24,25);1H3/t21-,22-;
AIUKEXWXGSTVKM-CXLYRKOBSA-N
N.CCCCCCCCCCCCCCCCO[P](O)(=O)O[C@H]1CC[C@H](O)CC1
C22H48NO5P
null
null
(hexadecyloxy)({[(1r,4r)-4-hydroxycyclohexyl]oxy})phosphinic acid amine
null
null
null
InChI=1S/C21H25N5O4S/c1-5-10-26-16(30-14-21(3,4)13-22)12-23-17(19(26)27)18-20(31(28,29)6-2)25-11-8-7-9-15(25)24-18/h7-9,11-12H,5-6,10,14H2,1-4H3
AIULUSKYWHEHKR-UHFFFAOYSA-N
CCCN1C(OCC(C)(C)C#N)=CN=C(C2=C(N3C=CC=CC3=N2)[S](=O)(=O)CC)C1=O
C21H25N5O4S
null
null
3-({5-[3-(ethanesulfonyl)imidazo[1,2-a]pyridin-2-yl]-6-oxo-1-propyl-1,6-dihydropyrazin-2-yl}oxy)-2,2-dimethylpropanenitrile
null
null
null
InChI=1S/C10H8BrN3O/c11-6-2-1-3-7-8(6)14-5-4-12-10(15)9(14)13-7/h1-3H,4-5H2,(H,12,15)
AIUMJTUZZQFLIP-UHFFFAOYSA-N
BrC1=C2N3CCNC(=O)C3=NC2=CC=C1
C10H8BrN3O
null
null
3-bromo-1,8,11-triazatricyclo[7.4.0.0²,⁷]trideca-2,4,6,8-tetraen-10-one
null
null
null
InChI=1S/C19H13N3O2/c1-22-17-13-7-2-3-8-14(13)18(23)15(17)16(21-19(22)24)12-6-4-5-11(9-12)10-20/h2-9,16H,1H3,(H,21,24)
AIUUDYWLHMYILA-UHFFFAOYSA-N
CN1C2=C(C(NC1=O)C1=CC(=CC=C1)C#N)C(=O)C1=CC=CC=C21
C19H13N3O2
null
null
3-{1-methyl-2,5-dioxo-1H,2H,3H,4H,5H-indeno[1,2-d]pyrimidin-4-yl}benzonitrile
null
null
null
InChI=1S/C68H84N2O8/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-49-33-45-55(46-34-49)69-63(71)59-57(51-37-41-53(42-38-51)67(75)76)61-62(58(60(59)64(69)72)52-39-43-54(44-40-52)68(77)78)66(74)70(65(61)73)56-47-35-50(36-48-56)32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h33-48H,3-32H2,1-2H3,(H,75,76)(H,77,78)
AIUVALCMNVINJY-UHFFFAOYSA-N
CCCCCCCCCCCCCCCCC1=CC=C(C=C1)N2C(=O)C3=C(C4=C(C(=C3C2=O)C5=CC=C(C=C5)C(=O)O)C(=O)N(C4=O)C6=CC=C(C=C6)CCCCCCCCCCCCCCCC)C7=CC=C(C=C7)C(=O)O
C68H84N2O8
CCCCCCCCCCCCCCCCC1=CC=C(C=C1)N2C(=O)C3=C(C4=C(C(=C3C2=O)C5=CC=C(C=C5)C(=O)O)C(=O)N(C4=O)C6=CC=C(C=C6)CCCCCCCCCCCCCCCC)C7=CC=C(C=C7)C(=O)O
4-[8-(4-carboxyphenyl)-2,6-bis(4-hexadecylphenyl)-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-4-yl]benzoic acid
4-[8-(4-carboxyphenyl)-2,6-bis(4-hexadecylphenyl)-1,3,5,7-tetraoxo-1H,2H,3H,5H,6H,7H-pyrrolo[3,4-f]isoindol-4-yl]benzoic acid
null
null
null
InChI=1S/C24H27N5O2S/c1-6-16-9-8-12-21(29-23(30)28(5)26-27-29)19(16)15-32-22-25-20(14-31-22)17-10-7-11-18(13-17)24(2,3)4/h7-14H,6,15H2,1-5H3
AIUXMJXSINUBMU-UHFFFAOYSA-N
CCC1=CC=CC(N2N=NN(C)C2=O)=C1CSC1=NC(=CO1)C1=CC(=CC=C1)C(C)(C)C
C24H27N5O2S
null
null
1-[2-({[4-(3-tert-butylphenyl)-1,3-oxazol-2-yl]sulfanyl}methyl)-3-ethylphenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C25H27F3N6O/c1-5-20-14-33(23-22-21(32(4)24(35)31-23)11-10-19(12-29)30-22)15(2)13-34(20)16(3)17-6-8-18(9-7-17)25(26,27)28/h6-11,15-16,20H,5,13-14H2,1-4H3/t15-,16?,20+/m0/s1
AIVDFWPDLDQNIT-XNKIQEMOSA-N
CC[C@@H]1CN([C@H](CN1C(C)C2=CC=C(C=C2)C(F)(F)F)C)C3=NC(=O)N(C4=C3N=C(C=C4)C#N)C
C25H27F3N6O
CCC1CN(C(CN1C(C)C2=CC=C(C=C2)C(F)(F)F)C)C3=NC(=O)N(C4=C3N=C(C=C4)C#N)C
4-[(2S,5R)-5-ethyl-2-methyl-4-[1-[4-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]-1-methyl-2-oxopyrido[3,2-d]pyrimidine-6-carbonitrile
4-[(2S,5R)-5-ethyl-2-methyl-4-{1-[4-(trifluoromethyl)phenyl]ethyl}piperazin-1-yl]-1-methyl-2-oxo-1H,2H-pyrido[3,2-d]pyrimidine-6-carbonitrile
null
null
null
InChI=1S/C20H25N7O4/c1-6-8-15-11-31-23-18(15)14(3)21-22-19(29-5)30-12-16-13(2)9-7-10-17(16)27-20(28)26(4)24-25-27/h7,9-11H,6,8,12H2,1-5H3
AIVGVUPJVTZUJO-UHFFFAOYSA-N
CCCC1=CON=C1C(C)=NN=C(OC)OCC1=C(C=CC=C1C)N1N=NN(C)C1=O
C20H25N7O4
null
null
1-(2-{[methoxy({2-[1-(4-propyl-1,2-oxazol-3-yl)ethylidene]hydrazin-1-ylidene})methoxy]methyl}-3-methylphenyl)-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C19H16F4N2O3/c1-17(5-6-17)10-18(20)15-11(7-14(26)28-18)3-2-4-13(15)27-16-24-8-12(9-25-16)19(21,22)23/h2-4,8-9H,5-7,10H2,1H3
AIVHERJOWOBGMD-UHFFFAOYSA-N
CC1(CC2(F)OC(=O)CC3=CC=CC(OC4=NC=C(C=N4)C(F)(F)F)=C23)CC1
C19H16F4N2O3
null
null
1-fluoro-1-[(1-methylcyclopropyl)methyl]-8-{[5-(trifluoromethyl)pyrimidin-2-yl]oxy}-3,4-dihydro-1H-2-benzopyran-3-one
null
null
null