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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/C18H33P.C10H11O.Ni/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-2-6-10(11)9-7-4-3-5-8-9;/h16-18H,1-15H2;3-8,11H,1-2H2;/q;-1;+2/p-1/b;10-6-;/i;6D;
AFIHQVJRMYTMRS-IEGNJUSJSA-M
[2H]C1=C([O-][Ni++]([CH2-]C1)[P](C1CCCCC1)(C1CCCCC1)C1CCCCC1)C1=CC=CC=C1 |c:32,34,t:1,30,(9.34,.92,;8,1.69,;8,3.23,;6.67,4,;5.33,3.23,;5.33,1.69,;6.67,.92,;4,4,;2.67,4.77,;1.33,4,;,4.77,;,6.31,;1.33,7.08,;2.67,6.31,;3.23,2.67,;4,1.33,;3.23,,;1.69,,;.92,1.33,;1.69,2.67,;4.77,5.33,;6.31,5.33,;7.08,6.67,;6.31,8,;4.77,8,;4...
C28H43NiOP
null
null
tricyclohexyl[6-phenyl(5-²H)-1λ³-oxa-2-nickelacyclohex-5-ene-2,2-bis(ylium)-1-id-3-uid-2-yl]-λ⁵-phosphanyl
null
null
null
InChI=1S/C59H80N14O11/c1-35(2)50(57(83)84)72-54(80)46(32-39-21-25-42(75)26-22-39)69-52(78)45(31-38-19-23-41(74)24-20-38)70-55(81)48-18-11-29-73(48)56(82)47(33-37-14-7-4-8-15-37)71-53(79)44(30-36-12-5-3-6-13-36)68-51(77)43(17-10-28-66-59(63)64)67-49(76)34-40(60)16-9-27-65-58(61)62/h3-8,12-15,19-26,35,40,43-48,50,74-75H,...
AFIIQDYWIUUHIE-KWUSTHGDSA-N
CC(C)[C@H](NC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CCCNC(N)=N)NC(=O)C[C@@H](N)CCCNC(N)=N)C(O)=O
C59H80N14O11
null
null
(2S)-2-[(2S)-2-[(2S)-2-{[(2S)-1-[(2S)-2-[(2S)-2-[(2S)-2-[(3S)-3-amino-6-carbamimidamidohexanamido]-5-carbamimidamidopentanamido]-3-phenylpropanamido]-3-phenylpropanoyl]pyrrolidin-2-yl]formamido}-3-(4-hydroxyphenyl)propanamido]-3-(4-hydroxyphenyl)propanamido]-3-methylbutanoic acid
null
null
null
InChI=1S/C24H32N8O/c1-2-20-24(29-16-5-6-18(33)9-16)31-21-19(11-26-23(25)22(21)30-20)13-10-27-32(12-13)17-7-14-3-4-15(8-17)28-14/h10-12,14-18,28,33H,2-9H2,1H3,(H2,25,26)(H,29,31)/t14-,15+,16-,17+,18+/m1/s1
AFIKCUGUEAFQHH-WKULXVSPSA-N
[H][C@]12CC[C@]([H])(C[C@@H](C1)N1C=C(C=N1)C1=CN=C(N)C3=C1N=C(N[C@@H]1CC[C@H](O)C1)C(CC)=N3)N2
C24H32N8O
[H]C12CCC([H])(CC(C1)N1C=C(C=N1)C1=CN=C(N)C3=C1N=C(NC1CCC(O)C1)C(CC)=N3)N2
null
(1S,3R)-3-[(5-amino-8-{1-[(1R,3R,5S)-8-azabicyclo[3.2.1]octan-3-yl]-1H-pyrazol-4-yl}-3-ethylpyrido[3,4-b]pyrazin-2-yl)amino]cyclopentan-1-ol
null
null
null
InChI=1S/C35H26BrNO/c1-35(2)28-15-9-10-16-30(28)38-34-29(35)22-21-27-31(23-17-19-25(36)20-18-23)32(24-11-5-3-6-12-24)37(33(27)34)26-13-7-4-8-14-26/h3-22H,1-2H3
AFIKECSTRCEDGV-UHFFFAOYSA-N
CC1(C)C2=CC=CC=C2OC2=C1C=CC1=C2N(C(=C1C1=CC=C(Br)C=C1)C1=CC=CC=C1)C1=CC=CC=C1
C35H26BrNO
null
null
3-(4-bromophenyl)-6,6-dimethyl-1,2-diphenyl-1H,6H-xantheno[4,3-b]pyrrole
null
null
null
InChI=1S/C34H44ClN3O8S2/c1-24-21-38(25(2)23-39)34(40)31-20-28(36-47(41,42)29-16-13-27(35)14-17-29)15-18-32(31)46-26(3)10-8-9-19-45-33(24)22-37(4)48(43,44)30-11-6-5-7-12-30/h5-7,11-18,20,24-26,33,36,39H,8-10,19,21-23H2,1-4H3/t24-,25-,26+,33+/m1/s1
AFIPPTVZZVNDIJ-DWAIMSSFSA-N
C[C@H](CO)N1C[C@@H](C)[C@H](CN(C)[S](=O)(=O)C2=CC=CC=C2)OCCCC[C@H](C)OC2=CC=C(N[S](=O)(=O)C3=CC=C(Cl)C=C3)C=C2C1=O
C34H44ClN3O8S2
CC1CCCCOC(C(CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)Cl)C(C)CO)C)CN(C)S(=O)(=O)C4=CC=CC=C4
N-[(3S,9R,10R)-9-[[benzenesulfonyl(methyl)amino]methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-4-chlorobenzenesulfonamide
4-chloro-N-[(2S,8R,9R)-11-[(2R)-1-hydroxypropan-2-yl]-2,9-dimethyl-8-[(N-methylbenzenesulfonamido)methyl]-12-oxo-2,3,4,5,6,8,9,10,11,12-decahydro-1,7,11-benzodioxazacyclotetradecin-14-yl]benzene-1-sulfonamide
{"alternativeParents":["CHEMONTID:0000038","CHEMONTID:0000031","CHEMONTID:0004233","CHEMONTID:0000128","CHEMONTID:0001099","CHEMONTID:0001585","CHEMONTID:0001030","CHEMONTID:0001664","CHEMONTID:0003137","CHEMONTID:0002452","CHEMONTID:0000347","CHEMONTID:0000160","CHEMONTID:0004140","CHEMONTID:0004139","CHEMONTID:000116...
null
null
InChI=1S/C24H19F6N5O5S2/c1-3-41(37,38)18-9-16-21(33-22(34(16)2)23(25,26)27)32-20(18)14-11-35(13-5-6-13)15(8-17(14)36)12-4-7-19(31-10-12)42(39,40)24(28,29)30/h4,7-11,13H,3,5-6H2,1-2H3
AFIRBQFITYZNKJ-UHFFFAOYSA-N
CC[S](=O)(=O)C1=C(N=C2N=C(N(C)C2=C1)C(F)(F)F)C1=CN(C2CC2)C(=CC1=O)C1=CN=C(C=C1)[S](=O)(=O)C(F)(F)F
C24H19F6N5O5S2
null
null
1-cyclopropyl-5-[6-(ethanesulfonyl)-1-methyl-2-(trifluoromethyl)-1H-imidazo[4,5-b]pyridin-5-yl]-6'-trifluoromethanesulfonyl-1,4-dihydro-[2,3'-bipyridin]-4-one
null
null
null
InChI=1S/C41H55N7O6S/c1-5-29(4)39(45-38(51)27-47-20-12-13-21-47)40(52)42-35(22-30-14-8-6-9-15-30)36(49)26-48(25-28(2)3)55(53,54)32-18-19-33-34(24-32)44-41(43-33)46-37(50)23-31-16-10-7-11-17-31/h6-11,14-19,24,28-29,35-36,39,49H,5,12-13,20-23,25-27H2,1-4H3,(H,42,52)(H,45,51)(H2,43,44,46,50)/t29?,35-,36+,39-/m0/s1
AFIZFGIKRPVYLC-XHVMKQPBSA-N
CCC(C)[C@H](NC(=O)CN1CCCC1)C(=O)N[C@@H](CC1=CC=CC=C1)[C@H](O)CN(CC(C)C)[S](=O)(=O)C1=CC=C2N=C(NC(=O)CC3=CC=CC=C3)NC2=C1
C41H55N7O6S
CCC(C)C(NC(=O)CN1CCCC1)C(=O)NC(CC1=CC=CC=C1)C(O)CN(CC(C)C)S(=O)(=O)C1=CC=C2N=C(NC(=O)CC3=CC=CC=C3)NC2=C1
null
(2S)-N-[(2S,3R)-3-hydroxy-4-[N-(2-methylpropyl)2-(2-phenylacetamido)-1H-1,3-benzodiazole-6-sulfonamido]-1-phenylbutan-2-yl]-3-methyl-2-[2-(pyrrolidin-1-yl)acetamido]pentanamide
null
null
null
InChI=1S/C20H13NS4/c1-5-13(22-9-1)17-18(14-6-2-10-23-14)20(16-8-4-12-25-16)21-19(17)15-7-3-11-24-15/h1-12,21H
AFJAINHGDVGYAO-UHFFFAOYSA-N
N1C(C2=CC=CS2)=C(C2=CC=CS2)C(=C1C1=CC=CS1)C1=CC=CS1
C20H13NS4
null
null
2,3,4,5-tetrakis(thiophen-2-yl)-1H-pyrrole
null
null
null
InChI=1S/C15H24Se.Na/c1-9(2)12-7-13(10(3)4)15(16)14(8-12)11(5)6;/h7-11,16H,1-6H3;
AFJBLTSRBASQPE-UHFFFAOYSA-N
[Na].CC(C)C1=CC(C(C)C)=C([SeH])C(=C1)C(C)C
C15H24NaSe
null
null
2,4,6-tris(propan-2-yl)benzene-1-selenol sodium
null
null
null
InChI=1S/C12H27NO3/c1-2-3-4-5-6-7-8-13-12(9-14,10-15)11-16/h13-16H,2-11H2,1H3
AFJDKYQZVDGXBX-UHFFFAOYSA-N
CCCCCCCCNC(CO)(CO)CO
C12H27NO3
CCCCCCCCNC(CO)(CO)CO
2-(hydroxymethyl)-2-(octylamino)propane-1,3-diol
2-(hydroxymethyl)-2-(octylamino)propane-1,3-diol
{"intermediateNodes":["CHEMONTID:0002460"],"alternativeParents":["CHEMONTID:0002228","CHEMONTID:0000286","CHEMONTID:0004557","CHEMONTID:0004150"],"substituents":["1,2-aminoalcohol","Secondary amine","Secondary aliphatic amine","Organic oxygen compound","Organopnictogen compound","Hydrocarbon derivative","Primary alcoho...
{"us":2}
null
InChI=1S/C28H35N7O3/c1-18-15-23(4-3-21(18)17-35-9-13-38-14-10-35)32-28-25(26(29)36)33-24(20-5-8-30-19(2)16-20)27(34-28)31-22-6-11-37-12-7-22/h3-5,8,15-16,22H,6-7,9-14,17H2,1-2H3,(H2,29,36)(H2,31,32,34)
AFJFSNIWJCAHQJ-UHFFFAOYSA-N
CC1=C(C=CC(=C1)NC2=NC(=C(N=C2C(=O)N)C3=CC(=NC=C3)C)NC4CCOCC4)CN5CCOCC5
C28H35N7O3
CC1=C(C=CC(=C1)NC2=NC(=C(N=C2C(=O)N)C3=CC(=NC=C3)C)NC4CCOCC4)CN5CCOCC5
3-[3-methyl-4-(morpholin-4-ylmethyl)anilino]-6-(2-methylpyridin-4-yl)-5-(oxan-4-ylamino)pyrazine-2-carboxamide
3-({3-methyl-4-[(morpholin-4-yl)methyl]phenyl}amino)-6-(2-methylpyridin-4-yl)-5-[(oxan-4-yl)amino]pyrazine-2-carboxamide
null
null
null
InChI=1S/C43H64N12O15/c1-20(2)13-28(51-35(61)21(3)49-39(65)29(14-24-9-7-6-8-10-24)53-42(68)34(23(5)57)55-37(63)26(44)16-33(59)60)38(64)48-22(4)36(62)54-31(18-56)41(67)52-30(15-25-17-46-19-47-25)40(66)50-27(43(69)70)11-12-32(45)58/h6-10,17,19-23,26-31,34,56-57H,11-16,18,44H2,1-5H3,(H2,45,58)(H,46,47)(H,48,64)(H,49,65)(H...
AFJJYZQHGYFTHI-NCCAHYGCSA-N
CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@@H](NC(=O)[C@@H](N)CC(O)=O)[C@@H](C)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC1=CN=CN1)C(=O)N[C@@H](CCC(N)=O)C(O)=O
C43H64N12O15
null
null
(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S,3R)-2-[(2S)-2-amino-3-carboxypropanamido]-3-hydroxybutanamido]-3-phenylpropanamido]propanamido]-4-methylpentanamido]propanamido]-3-hydroxypropanamido]-3-(1H-imidazol-5-yl)propanamido]-4-carbamoylbutanoic acid
null
null
null
InChI=1S/C22H23F4N3O5/c1-12-4-3-5-14(23)15(12)16-18(34-13(2)30)17-19(22(24,25)26)29(7-6-28(17)20(16)31)21(32)27-8-10-33-11-9-27/h3-5,17,19H,6-11H2,1-2H3
AFJKJMJDBHNXTF-UHFFFAOYSA-N
CC(=O)OC1=C(C(=O)N2CCN(C(C12)C(F)(F)F)C(=O)N1CCOCC1)C1=C(C)C=CC=C1F
C22H23F4N3O5
null
null
7-(2-fluoro-6-methylphenyl)-2-(morpholine-4-carbonyl)-6-oxo-1-(trifluoromethyl)-1H,2H,3H,4H,6H,8aH-pyrrolo[1,2-a]pyrazin-8-yl acetate
null
null
null
InChI=1S/C19H18ClN5O2/c1-25(2)24-23-18-16(21-17(22-18)14-6-4-3-5-7-14)19(26)27-12-13-8-10-15(20)11-9-13/h3-11H,12H2,1-2H3,(H,21,22)
AFJLZZXKYZAJSN-UHFFFAOYSA-N
CN(C)N=NC1=C(NC(=N1)C1=CC=CC=C1)C(=O)OCC1=CC=C(Cl)C=C1
C19H18ClN5O2
null
null
(4-chlorophenyl)methyl 4-(3,3-dimethyltriaz-1-en-1-yl)-2-phenyl-1H-imidazole-5-carboxylate
null
null
null
InChI=1S/C24H35N7O2/c1-26-23(33)31-10-6-24(7-11-31)17-20(28-22(24)32)4-2-3-9-29-12-14-30(15-13-29)21-16-19(18-25)5-8-27-21/h5,8,16,20H,2-4,6-7,9-15,17H2,1H3,(H,26,33)(H,28,32)
AFJRIVVDMYTJNX-UHFFFAOYSA-N
CNC(=O)N1CCC2(CC(CCCCN3CCN(CC3)C3=CC(=CC=N3)C#N)NC2=O)CC1
C24H35N7O2
null
null
3-{4-[4-(4-cyanopyridin-2-yl)piperazin-1-yl]butyl}-N-methyl-1-oxo-2,8-diazaspiro[4.5]decane-8-carboxamide
null
null
null
InChI=1S/C12H20N2O4/c1-12(2,3)18-11(16)14-8-5-4-7(6-8)9(14)10(15)13-17/h7-9,17H,4-6H2,1-3H3,(H,13,15)
AFJVHBGCBPUVSK-UHFFFAOYSA-N
CC(C)(C)OC(=O)N1C2CCC(C2)C1C(=O)NO
C12H20N2O4
CC(C)(C)OC(=O)N1C2CCC(C2)C1C(=O)NO
tert-butyl 2-(hydroxycarbamoyl)-3-azabicyclo[2.2.1]heptane-3-carboxylate
tert-butyl 3-(hydroxycarbamoyl)-2-azabicyclo[2.2.1]heptane-2-carboxylate
{"intermediateNodes":["CHEMONTID:0000347","CHEMONTID:0000060"],"alternativeParents":["CHEMONTID:0002411","CHEMONTID:0002312","CHEMONTID:0002256","CHEMONTID:0002416","CHEMONTID:0001162","CHEMONTID:0002452","CHEMONTID:0000376","CHEMONTID:0004139","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0001831"],"substituents"...
{"ep":1,"us":1}
null
InChI=1S/C16H16F2N6O3/c1-8-5-20-16(21-6-8)27-12-10(19-7-9(25-3)11(12)26-4)14-22-15(13(17)18)24(2)23-14/h5-7,13H,1-4H3
AFJWDEITKWXDNR-UHFFFAOYSA-N
COC1=C(OC)C(OC2=NC=C(C)C=N2)=C(N=C1)C1=NN(C)C(=N1)C(F)F
C16H16F2N6O3
null
null
2-({2-[5-(difluoromethyl)-1-methyl-1H-1,2,4-triazol-3-yl]-4,5-dimethoxypyridin-3-yl}oxy)-5-methylpyrimidine
null
null
null
InChI=1S/C27H29N5O3/c1-18-16-19(10-13-32-14-11-21(12-15-32)27(33)34)8-9-22(18)25-28-26(35-30-25)23-17-24(31(2)29-23)20-6-4-3-5-7-20/h3-9,16-17,21H,10-15H2,1-2H3,(H,33,34)
AFJWJLJPBACAQE-UHFFFAOYSA-N
CC1=C(C=CC(=C1)CCN2CCC(CC2)C(=O)O)C3=NOC(=N3)C4=NN(C(=C4)C5=CC=CC=C5)C
C27H29N5O3
CC1=C(C=CC(=C1)CCN2CCC(CC2)C(=O)O)C3=NOC(=N3)C4=NN(C(=C4)C5=CC=CC=C5)C
1-[2-[3-methyl-4-[5-(1-methyl-5-phenylpyrazol-3-yl)-1,2,4-oxadiazol-3-yl]phenyl]ethyl]piperidine-4-carboxylic acid
1-(2-{3-methyl-4-[5-(1-methyl-5-phenyl-1H-pyrazol-3-yl)-1,2,4-oxadiazol-3-yl]phenyl}ethyl)piperidine-4-carboxylic acid
null
{"wo":1,"ep":1}
null
InChI=1S/C13H8BrCl2O2P/c14-19-17-12-3-1-10(15)6-8(12)5-9-7-11(16)2-4-13(9)18-19/h1-4,6-7H,5H2
AFJWSEUZRSQCPN-UHFFFAOYSA-N
ClC1=CC=C2OP(Br)OC3=CC=C(Cl)C=C3CC2=C1
C13H8BrCl2O2P
null
null
10-bromo-5,15-dichloro-9,11-dioxa-10-phosphatricyclo[10.4.0.0³,⁸]hexadeca-1(16),3,5,7,12,14-hexaene
null
null
null
InChI=1S/C22H20ClFN6O/c1-3-14-10-21(30(28-14)16-4-6-17(23)19(25)12-16)22(31)27-20-7-5-15(11-18(20)24)29-9-8-26-13(29)2/h4-12H,3,25H2,1-2H3,(H,27,31)
AFJWZQILKQWKIJ-UHFFFAOYSA-N
CCC1=NN(C(=C1)C(=O)NC1=C(F)C=C(C=C1)N1C=CN=C1C)C1=CC(N)=C(Cl)C=C1
C22H20ClFN6O
null
null
1-(3-amino-4-chlorophenyl)-3-ethyl-N-[2-fluoro-4-(2-methyl-1H-imidazol-1-yl)phenyl]-1H-pyrazole-5-carboxamide
null
null
null
InChI=1S/C28H30ClN3O4S/c1-15-20(26(33)30-13-21-25-19(10-11-37-25)16(2)31-27(21)34)12-22(29)24-23(15)35-28(3,36-24)18-8-6-17(7-9-18)14-32(4)5/h6-9,12H,10-11,13-14H2,1-5H3,(H,30,33)(H,31,34)/t28-/m1/s1
AFJXIUYCIUSJIY-MUUNZHRXSA-N
CN(C)CC1=CC=C(C=C1)[C@@]1(C)OC2=C(Cl)C=C(C(=O)NCC3=C4SCCC4=C(C)NC3=O)C(C)=C2O1
C28H30ClN3O4S
null
null
(2R)-7-chloro-2-{4-[(dimethylamino)methyl]phenyl}-2,4-dimethyl-N-({4-methyl-6-oxo-2H,3H,5H,6H-thieno[3,2-c]pyridin-7-yl}methyl)-2H-1,3-benzodioxole-5-carboxamide
null
null
null
InChI=1S/C22H18ClF5N6O3/c1-11(2)20-29-19(25)9-33(20)16-7-13(23)18(8-14(16)24)36-10-12-15(34-21(35)32(3)30-31-34)5-4-6-17(12)37-22(26,27)28/h4-9,11H,10H2,1-3H3
AFKAZJOQOQXKTD-UHFFFAOYSA-N
CC(C)C1=NC(F)=CN1C1=CC(Cl)=C(OCC2=C(C=CC=C2OC(F)(F)F)N2N=NN(C)C2=O)C=C1F
C22H18ClF5N6O3
null
null
1-[2-({2-chloro-5-fluoro-4-[4-fluoro-2-(propan-2-yl)-1H-imidazol-1-yl]phenoxy}methyl)-3-(trifluoromethoxy)phenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C29H34Cl2N6O4S.2ClH/c1-17-9-10-20-6-4-8-24(27(20)34-17)41-16-21-22(30)11-12-25(26(21)31)42(39,40)36-13-5-7-23(36)28(38)35-14-18(2)37(29(32)33)19(3)15-35;;/h4,6,8-12,18-19,23H,5,7,13-16H2,1-3H3,(H3,32,33);2*1H/t18?,19?,23-;;/m0../s1
AFKCPVSJMOIVLN-FHXWXNCPSA-N
CC1CN(CC(N1C(=N)N)C)C(=O)[C@@H]2CCCN2S(=O)(=O)C3=C(C(=C(C=C3)Cl)COC4=CC=CC5=C4N=C(C=C5)C)Cl.Cl.Cl
C29H36Cl4N6O4S
CC1CN(CC(N1C(=N)N)C)C(=O)C2CCCN2S(=O)(=O)C3=C(C(=C(C=C3)Cl)COC4=CC=CC5=C4N=C(C=C5)C)Cl.Cl.Cl
4-[(2S)-1-[2,4-dichloro-3-[(2-methylquinolin-8-yl)oxymethyl]phenyl]sulfonylpyrrolidine-2-carbonyl]-2,6-dimethylpiperazine-1-carboximidamide;dihydrochloride
4-[(2S)-1-(2,4-dichloro-3-{[(2-methylquinolin-8-yl)oxy]methyl}benzenesulfonyl)pyrrolidine-2-carbonyl]-2,6-dimethylpiperazine-1-carboximidamide dihydrochloride
{"alternativeParents":["CHEMONTID:0001253","CHEMONTID:0000031","CHEMONTID:0004233","CHEMONTID:0002564","CHEMONTID:0002256","CHEMONTID:0002341","CHEMONTID:0004152","CHEMONTID:0000128","CHEMONTID:0000189","CHEMONTID:0001585","CHEMONTID:0001030","CHEMONTID:0001157","CHEMONTID:0004144","CHEMONTID:0001664","CHEMONTID:000037...
{"us":1}
null
InChI=1S/C20H18N3OP/c1-16(23-20-15-9-8-14-19(20)21-22-23)25(24,17-10-4-2-5-11-17)18-12-6-3-7-13-18/h2-16H,1H3
AFKCVAHAQHRTJW-UHFFFAOYSA-N
CC(N1C2=CC=CC=C2N=N1)P(=O)(C3=CC=CC=C3)C4=CC=CC=C4
C20H18N3OP
CC(N1C2=CC=CC=C2N=N1)P(=O)(C3=CC=CC=C3)C4=CC=CC=C4
1-(1-diphenylphosphorylethyl)benzotriazole
1-[1-(diphenylphosphoroso)ethyl]-1H-1,2,3-benzotriazole
{"alternativeParents":["CHEMONTID:0001814","CHEMONTID:0000099","CHEMONTID:0004144","CHEMONTID:0004139","CHEMONTID:0000400","CHEMONTID:0000278","CHEMONTID:0003940","CHEMONTID:0004150"],"directParent":"CHEMONTID:0000315","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecularFramework":"Aromatic heteropolycyclic ...
null
null
InChI=1S/C13H21O.3C4H9.Sn/c1-6-12(5)9-8-11(3,4)10-13(12,14)7-2;3*1-3-4-2;/h6-7,9,14H,1-2,8,10H2,3-5H3;3*1,3-4H2,2H3;/t12-,13+;;;;/m0..../s1
AFKLYFLSGHCYLR-JOWGOHHCSA-N
CCCC[Sn](CCCC)(CCCC)[C@@H]1CC(C)(C)C[C@](O)(C=C)[C@@]1(C)C=C |r,wU:13.12,23.24,19.20,wD:23.25,19.19,(11.84,5.33,;10.51,4.56,;9.17,5.33,;7.84,4.56,;6.51,5.33,;7.28,6.67,;8.82,6.67,;9.59,8,;11.13,8,;5.74,4,;6.51,2.67,;5.74,1.33,;6.51,,;5.17,6.1,;5.17,7.64,;3.84,8.41,;4.83,9.59,;2.85,9.59,;2.51,7.64,;2.51,6.1,;1.98,4.66,;...
C25H48OSn
CCCC[Sn](CCCC)(CCCC)C1CC(C)(C)CC(O)(C=C)C1(C)C=C
null
(1S,2R,3R)-1,2-diethenyl-2,5,5-trimethyl-3-(tributylstannyl)cyclohexan-1-ol
null
null
null
InChI=1S/C20H18ClFN6O2S/c1-3-31-19-6-4-5-17(28-20(29)26(2)24-25-28)15(19)12-30-14-10-23-27(11-14)18-8-7-13(22)9-16(18)21/h4-11H,3,12H2,1-2H3
AFKMRYDMTIHOTO-UHFFFAOYSA-N
CCSC1=CC=CC(N2N=NN(C)C2=O)=C1COC1=CN(N=C1)C1=C(Cl)C=C(F)C=C1
C20H18ClFN6O2S
null
null
1-[2-({[1-(2-chloro-4-fluorophenyl)-1H-pyrazol-4-yl]oxy}methyl)-3-(ethylsulfanyl)phenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C61H46N4Si/c1-61(2)50-36-35-46-44-25-12-15-30-53(44)65(60-62-52-29-14-11-27-49(52)57(63-60)40-21-9-6-10-22-40)58(46)56(50)48-34-33-43(38-51(48)61)64(42-24-17-23-41(37-42)39-19-7-5-8-20-39)54-31-18-28-47-45-26-13-16-32-55(45)66(3,4)59(47)54/h5-38H,1-4H3
AFKPKWQSXQPNMQ-UHFFFAOYSA-N
CC1(C)C2=CC(=CC=C2C2=C1C=CC1=C2N(C2=CC=CC=C12)C1=NC2=C(C=CC=C2)C(=N1)C1=CC=CC=C1)N(C1=CC(=CC=C1)C1=CC=CC=C1)C1=C2C(=CC=C1)C1=CC=CC=C1[Si]2(C)C
C61H46N4Si
CC1(C)C2=CC(=CC=C2C2=C1C=CC1=C2N(C2=CC=CC=C12)C1=NC2=C(C=CC=C2)C(=N1)C1=CC=CC=C1)N(C1=CC(=CC=C1)C1=CC=CC=C1)C1=C2C(=CC=C1)C1=CC=CC=C1[Si]2(C)C
null
N-{[1,1'-biphenyl]-3-yl}-N-{8,8-dimethyl-8-silatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaen-6-yl}-7,7-dimethyl-12-(4-phenylquinazolin-2-yl)-7H,12H-indeno[1,2-a]carbazol-9-amine
null
null
null
InChI=1S/C22H26F2O2/c1-10-8-16(25)19(24)18-12(3)11(2)17-13(22(10,18)5)6-7-21(4)14(17)9-15(23)20(21)26/h8,12-15,17H,2,6-7,9H2,1,3-5H3/t12-,13+,14+,15-,17-,21+,22-/m1/s1
AFKPSHLTDVFCKS-MVBOQWHOSA-N
[H][C@@]12C[C@@H](F)C(=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])C(=C)[C@@H](C)C2=C(F)C(=O)C=C(C)[C@]12C
C22H26F2O2
null
null
(2R,3aS,3bR,5R,9aS,9bS,11aS)-2,6-difluoro-5,9,9a,11a-tetramethyl-4-methylidene-1H,2H,3H,3aH,3bH,4H,5H,7H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthrene-1,7-dione
null
null
null
InChI=1S/C18H17F3N4O3S2/c1-3-7-28-17-23-15(16(29-17)30(26,27)4-2)14-6-5-13(24-25-14)11-8-12(10-22-9-11)18(19,20)21/h5-6,8-10H,3-4,7H2,1-2H3
AFLBUXJIFBBTEU-UHFFFAOYSA-N
CCCOC1=NC(=C(S1)[S](=O)(=O)CC)C1=CC=C(N=N1)C1=CN=CC(=C1)C(F)(F)F
C18H17F3N4O3S2
null
null
3-[5-(ethanesulfonyl)-2-propoxy-1,3-thiazol-4-yl]-6-[5-(trifluoromethyl)pyridin-3-yl]pyridazine
null
null
null
InChI=1S/C17H14BrF3N2O2/c1-17(20,21)9-25-15-14-11(4-5-22-15)8-23(16(14)24)7-10-2-3-12(18)6-13(10)19/h2-6H,7-9H2,1H3
AFLFGMYLDGGLOW-UHFFFAOYSA-N
CC(COC1=NC=CC2=C1C(=O)N(C2)CC3=C(C=C(C=C3)Br)F)(F)F
C17H14BrF3N2O2
CC(COC1=NC=CC2=C1C(=O)N(C2)CC3=C(C=C(C=C3)Br)F)(F)F
2-[(4-bromo-2-fluorophenyl)methyl]-4-(2,2-difluoropropoxy)-1H-pyrrolo[3,4-c]pyridin-3-one
2-[(4-bromo-2-fluorophenyl)methyl]-4-(2,2-difluoropropoxy)-1H,2H,3H-pyrrolo[3,4-c]pyridin-3-one
null
null
null
InChI=1S/C18H10FN5O4/c19-15-3-10(1-2-11(15)6-20)13(5-18(25)26)14(7-21)12-4-17(24(27)28)16(8-22)23-9-12/h1-4,9,13-14H,5H2,(H,25,26)/t13-,14+/m0/s1
AFLGYUXCQLEBPM-UONOGXRCSA-N
OC(=O)C[C@H]([C@H](C#N)C1=CN=C(C#N)C(=C1)[N](=O)=O)C1=CC(F)=C(C=C1)C#N
C18H10FN5O4
null
null
(3R,4S)-4-cyano-3-(4-cyano-3-fluorophenyl)-4-(6-cyano-5-nitropyridin-3-yl)butanoic acid
null
null
null
InChI=1S/C25H26F3N3O/c1-25(10-12-30(15-25)13-16-5-2-3-7-19(16)26)23-17-9-11-31(14-21(27)28)24(32)18-6-4-8-20(29-23)22(17)18/h2-8,21,29H,9-15H2,1H3
AFLHMWKOQGMWBD-UHFFFAOYSA-N
CC1(CCN(CC2=C(F)C=CC=C2)C1)C1=C2CCN(CC(F)F)C(=O)C3=C2C(N1)=CC=C3
C25H26F3N3O
null
null
10-(2,2-difluoroethyl)-2-{1-[(2-fluorophenyl)methyl]-3-methylpyrrolidin-3-yl}-3,10-diazatricyclo[6.4.1.0⁴,¹³]trideca-1,4,6,8(13)-tetraen-9-one
null
null
null
InChI=1S/C8H12N2O/c1-6(9)8(11)7-4-2-3-5-10-7/h2-6,8,11H,9H2,1H3
AFLMCYTVJYGOEG-UHFFFAOYSA-N
CC(C(C1=CC=CC=N1)O)N
C8H12N2O
CC(C(C1=CC=CC=N1)O)N
2-amino-1-pyridin-2-ylpropan-1-ol
2-amino-1-(pyridin-2-yl)propan-1-ol
{"alternativeParents":["CHEMONTID:0000089","CHEMONTID:0004144","CHEMONTID:0001661","CHEMONTID:0001897","CHEMONTID:0004139","CHEMONTID:0000469","CHEMONTID:0004150","CHEMONTID:0003073"],"directParent":"CHEMONTID:0003899","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecularFramework":"Aromatic heteromonocyclic ...
null
null
InChI=1S/C17H19F3N2O6/c1-27-5-6-28-9-22-10(7-17(18,19)20)8-21-14(16(22)26)15(25)13-11(23)3-2-4-12(13)24/h8,23H,2-7,9H2,1H3
AFLPGLOEMUMAEA-UHFFFAOYSA-N
COCCOCN1C(CC(F)(F)F)=CN=C(C(=O)C2=C(O)CCCC2=O)C1=O
C17H19F3N2O6
null
null
3-(2-hydroxy-6-oxocyclohex-1-ene-1-carbonyl)-1-[(2-methoxyethoxy)methyl]-6-(2,2,2-trifluoroethyl)-1,2-dihydropyrazin-2-one
null
null
null
InChI=1S/2C28H21P.2C2H4O2.Cu/c2*1-2-10-24(11-3-1)29-18-22-16-14-20-8-4-6-12-25(20)27(22)28-23(19-29)17-15-21-9-5-7-13-26(21)28;2*1-2(3)4;/h2*1-17H,18-19H2;2*1H3,(H,3,4);/q;;;;+2/p-2
AFLSNBSGMKMYCN-UHFFFAOYSA-L
CC(=O)[O-][Cu++]([O-]C(C)=O)([P]1(CC2=C(C3=CC=CC=C3C=C2)C2=C(C1)C=CC1=CC=CC=C21)C1=CC=CC=C1)[P]1(CC2=C(C3=CC=CC=C3C=C2)C2=C(C1)C=CC1=CC=CC=C21)C1=CC=CC=C1
C60H48CuO4P2
null
null
null
null
null
null
InChI=1S/C27H25ClN4O6S/c1-36-14-22-24(25(32-38-22)16-10-17(26(29)30)12-18(11-16)37-2)27(33)31-21-9-8-15(13-20(21)28)19-6-4-5-7-23(19)39(3,34)35/h4-13H,14H2,1-3H3,(H3,29,30)(H,31,33)
AFLSUEQKRMOTDG-UHFFFAOYSA-N
COCC1=C(C(=O)NC2=C(Cl)C=C(C=C2)C2=C(C=CC=C2)[S](C)(=O)=O)C(=NO1)C1=CC(=CC(OC)=C1)C(N)=N
C27H25ClN4O6S
null
null
3-(3-carbamimidoyl-5-methoxyphenyl)-N-{3-chloro-2'-methanesulfonyl-[1,1'-biphenyl]-4-yl}-5-(methoxymethyl)-1,2-oxazole-4-carboxamide
null
null
null
InChI=1S/C22H41NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-22(24)23-20-17-18-21-23/h10-11H,2-9,12-21H2,1H3/b11-10-
AFLWGKHDZOCUFE-KHPPLWFESA-N
CCCCCCCCC\C=C/CCCCCCC(=O)N1CCCC1
C22H41NO
CCCCCCCCCC=CCCCCCCC(=O)N1CCCC1
null
(8Z)-1-(pyrrolidin-1-yl)octadec-8-en-1-one
null
null
null
InChI=1S/C23H21FN4O4/c1-4-15-7-6-8-19(28-23(29)27(3)25-26-28)17(15)14-32-20-10-9-16(13-18(20)24)22-21(30-5-2)11-12-31-22/h4,6-13H,1,5,14H2,2-3H3
AFLWVQCXVNBJOH-UHFFFAOYSA-N
CCOC1=C(OC=C1)C1=CC(F)=C(OCC2=C(C=CC=C2C=C)N2N=NN(C)C2=O)C=C1
C23H21FN4O4
null
null
1-(3-ethenyl-2-{[4-(3-ethoxyfuran-2-yl)-2-fluorophenoxy]methyl}phenyl)-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C11H16O/c1-5-12-11-9(3)6-8(2)7-10(11)4/h6-7H,5H2,1-4H3/i1D3,5D2
AFLXKLWQWMNDBE-RPIBLTHZSA-N
[2H]C([2H])([2H])C([2H])([2H])OC1=C(C)C=C(C)C=C1C
C11H16O
null
null
2-[(1,1,2,2,2-²H₅)ethoxy]-1,3,5-trimethylbenzene
null
null
null
InChI=1S/C62H39N5/c1-3-20-40(21-4-1)43-26-9-10-28-45(43)52-39-51(42-23-5-2-6-24-42)63-62(64-52)67-56-35-17-13-31-48(56)50-38-58-59(61(60(50)67)66-54-33-15-11-29-46(54)47-30-12-16-34-55(47)66)49-32-14-18-36-57(49)65(58)53-37-19-25-41-22-7-8-27-44(41)53/h1-39H
AFMACWFDBXDDLJ-UHFFFAOYSA-N
C1=CC=C(C=C1)C1=CC(=NC(=N1)N1C2=CC=CC=C2C2=C1C(N1C3=CC=CC=C3C3=CC=CC=C13)=C1C(=C2)N(C2=CC=CC=C12)C1=CC=CC2=C1C=CC=C2)C1=C(C=CC=C1)C1=CC=CC=C1
C62H39N5
null
null
9-[5-(4-{[1,1'-biphenyl]-2-yl}-6-phenylpyrimidin-2-yl)-11-(naphthalen-1-yl)-5H,11H-indolo[3,2-b]carbazol-6-yl]-9H-carbazole
null
null
null
InChI=1S/C20H27NO2/c1-3-14-21-16(2)19(22)15-23-20(17-10-6-4-7-11-17)18-12-8-5-9-13-18/h4-13,16,19-22H,3,14-15H2,1-2H3
AFMBCZOTGZIARD-UHFFFAOYSA-N
CCCNC(C)C(O)COC(C1=CC=CC=C1)C1=CC=CC=C1
C20H27NO2
null
null
1-(diphenylmethoxy)-3-(propylamino)butan-2-ol
null
null
null
InChI=1S/C25H21N7O5S3/c1-39(34,35)21-9-4-3-8-19(21)16-10-11-17(27-14-16)13-20(33)22-24(40(2,36)37)29-31-32(22)18-7-5-6-15(12-18)23-28-30-25(26)38-23/h3-12,14H,13H2,1-2H3,(H2,26,30)
AFMCZVPAJIJZAJ-UHFFFAOYSA-N
C[S](=O)(=O)C1=C(N(N=N1)C1=CC(=CC=C1)C1=NN=C(N)S1)C(=O)CC1=CC=C(C=N1)C1=C(C=CC=C1)[S](C)(=O)=O
C25H21N7O5S3
null
null
1-{1-[3-(5-amino-1,3,4-thiadiazol-2-yl)phenyl]-4-methanesulfonyl-1H-1,2,3-triazol-5-yl}-2-[5-(2-methanesulfonylphenyl)pyridin-2-yl]ethan-1-one
null
null
null
InChI=1S/C34H41F2N5O5S/c1-22-19-26(36)9-10-29(22)39-30-20-31(47(44,45)41-17-13-27(14-18-41)38-33(43)46-34(2,3)4)37-21-28(30)32(42)40-15-11-24(12-16-40)23-5-7-25(35)8-6-23/h5-10,19-21,24,27H,11-18H2,1-4H3,(H,37,39)(H,38,43)
AFMDYWSAIZYPQX-UHFFFAOYSA-N
CC1=C(C=CC(=C1)F)NC2=CC(=NC=C2C(=O)N3CCC(CC3)C4=CC=C(C=C4)F)S(=O)(=O)N5CCC(CC5)NC(=O)OC(C)(C)C
C34H41F2N5O5S
CC1=C(C=CC(=C1)F)NC2=CC(=NC=C2C(=O)N3CCC(CC3)C4=CC=C(C=C4)F)S(=O)(=O)N5CCC(CC5)NC(=O)OC(C)(C)C
tert-butyl N-[1-[[4-(4-fluoro-2-methylanilino)-5-[4-(4-fluorophenyl)piperidine-1-carbonyl]-2-pyridinyl]sulfonyl]piperidin-4-yl]carbamate
tert-butyl N-[1-({4-[(4-fluoro-2-methylphenyl)amino]-5-[4-(4-fluorophenyl)piperidine-1-carbonyl]pyridin-2-yl}sulfonyl)piperidin-4-yl]carbamate
null
{"cn":1,"ep":1,"us":1}
null
InChI=1S/C16H24N2O3/c1-11(2)18-9-15(21-12(18)3)10-20-14-6-4-13(5-7-14)8-16(17)19/h4-7,11-12,15H,8-10H2,1-3H3,(H2,17,19)
AFMGPOOGCQANMW-UHFFFAOYSA-N
CC1N(CC(O1)COC2=CC=C(C=C2)CC(=O)N)C(C)C
C16H24N2O3
CC1N(CC(O1)COC2=CC=C(C=C2)CC(=O)N)C(C)C
2-[4-[(2-methyl-3-propan-2-yl-1,3-oxazolidin-5-yl)methoxy]phenyl]acetamide
2-(4-{[2-methyl-3-(propan-2-yl)-1,3-oxazolidin-5-yl]methoxy}phenyl)acetamide
null
null
null
InChI=1S/C18H15FN4O4/c19-15-9-11(7-8-20-15)5-6-12-10-21-17(24)16(12)18(25)22-13-3-1-2-4-14(13)23(26)27/h1-9,12,16H,10H2,(H,21,24)(H,22,25)/b6-5+
AFMICAZESLMXCF-AATRIKPKSA-N
FC1=CC(\C=C\C2CNC(=O)C2C(=O)NC2=C(C=CC=C2)[N](=O)=O)=CC=N1
C18H15FN4O4
null
null
4-[(E)-2-(2-fluoropyridin-4-yl)ethenyl]-N-(2-nitrophenyl)-2-oxopyrrolidine-3-carboxamide
null
null
null
InChI=1S/C19H15ClF3N3OS/c1-12-7-13(3-4-16(12)28-19(21,22)23)18(10-27-11-18)17-14(20)8-24-9-15(17)26-6-2-5-25-26/h2-9H,10-11H2,1H3
AFMLPWLTFMMWEB-UHFFFAOYSA-N
CC1=C(SC(F)(F)F)C=CC(=C1)C1(COC1)C1=C(Cl)C=NC=C1N1C=CC=N1
C19H15ClF3N3OS
null
null
3-chloro-4-(3-{3-methyl-4-[(trifluoromethyl)sulfanyl]phenyl}oxetan-3-yl)-5-(1H-pyrazol-1-yl)pyridine
null
null
null
InChI=1S/C74H102N18O19/c1-6-39(4)62(72(108)87-52(30-43-35-80-48-22-13-11-20-45(43)48)67(103)90-56(37-93)70(106)88-54(31-58(77)94)73(109)92-26-16-24-57(92)71(107)89-55(74(110)111)32-59(78)95)91-69(105)50(27-38(2)3)86-68(104)53(33-61(97)98)85-63(99)40(5)82-66(102)51(29-42-34-79-47-21-12-10-19-44(42)47)83-60(96)36-81-65(1...
AFMLVSSDNROADL-YNSNUMEKSA-N
CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](C)NC(=O)[C@H](CC1=CNC2=CC=CC=C12)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)CC1=CC=CC=C1)C(=O)N[C@@H](CC1=CNC2=CC=CC=C12)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(N)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(N)=O)C(O)=O
C74H102N18O19
null
null
(3S)-3-[(2S)-2-[(2S)-2-{2-[(2S)-6-amino-2-[(2S)-2-amino-3-phenylpropanamido]hexanamido]acetamido}-3-(1H-indol-3-yl)propanamido]propanamido]-3-{[(1S)-1-{[(1S,2S)-1-{[(1S)-1-{[(1S)-1-{[(2S)-3-carbamoyl-1-[(2S)-2-{[(1S)-2-carbamoyl-1-carboxyethyl]carbamoyl}pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamoyl}-2-hydroxyethyl]carbam...
null
null
null
InChI=1S/C24H25F3N6O3/c1-4-7-17-8-6-9-20(33-23(34)31(3)29-30-33)19(17)14-35-21-11-10-18(12-16(21)5-2)32-15-28-13-22(32)36-24(25,26)27/h6,8-13,15H,4-5,7,14H2,1-3H3
AFMMSHNPRWPNKX-UHFFFAOYSA-N
CCCC1=CC=CC(N2N=NN(C)C2=O)=C1COC1=C(CC)C=C(C=C1)N1C=NC=C1OC(F)(F)F
C24H25F3N6O3
null
null
1-[2-({2-ethyl-4-[5-(trifluoromethoxy)-1H-imidazol-1-yl]phenoxy}methyl)-3-propylphenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C29H36NO6P/c31-27(32)11-12-37(34,36-29-17-23-13-24(18-29)15-25(14-23)19-29)26(16-21-7-3-1-4-8-21)30-28(33)35-20-22-9-5-2-6-10-22/h1-10,23-26H,11-20H2,(H,30,33)(H,31,32)
AFMNLBIXHFZZDW-UHFFFAOYSA-N
C1C2CC3CC1CC(C2)(C3)OP(=O)(CCC(=O)O)C(CC4=CC=CC=C4)NC(=O)OCC5=CC=CC=C5
C29H36NO6P
C1C2CC3CC1CC(C2)(C3)OP(=O)(CCC(=O)O)C(CC4=CC=CC=C4)NC(=O)OCC5=CC=CC=C5
3-[1-adamantyloxy-[2-phenyl-1-(phenylmethoxycarbonylamino)ethyl]phosphoryl]propanoic acid
3-[(adamantan-1-yloxy)(1-{[(benzyloxy)carbonyl]amino}-2-phenylethyl)phosphoryl]propanoic acid
{"alternativeParents":["CHEMONTID:0001162","CHEMONTID:0003015","CHEMONTID:0001137","CHEMONTID:0001205","CHEMONTID:0000278","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0001831"],"directParent":"CHEMONTID:0001097","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecularFramework":"Aromatic homopolycyclic co...
null
null
InChI=1S/C23H17F12N5O3/c1-10-5-16(20(24,25)26)36-40(10)14-6-11(7-15(42-22(30,31)32)17(14)43-23(33,34)35)8-39(12-3-4-12)19(41)13-9-38(2)37-18(13)21(27,28)29/h5-7,9,12H,3-4,8H2,1-2H3
AFMOASMUOORCSH-UHFFFAOYSA-N
CN1C=C(C(=O)N(CC2=CC(N3N=C(C=C3C)C(F)(F)F)=C(OC(F)(F)F)C(OC(F)(F)F)=C2)C2CC2)C(=N1)C(F)(F)F
C23H17F12N5O3
null
null
N-cyclopropyl-1-methyl-N-({3-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]-4,5-bis(trifluoromethoxy)phenyl}methyl)-3-(trifluoromethyl)-1H-pyrazole-4-carboxamide
null
null
null
InChI=1S/C23H22FN3O4S/c1-32(29,30)27-15-13-26(14-16-27)23(28)22-4-2-3-21(25-22)17-5-9-19(10-6-17)31-20-11-7-18(24)8-12-20/h2-12H,13-16H2,1H3
AFMPXJBESKPGGV-UHFFFAOYSA-N
CS(=O)(=O)N1CCN(CC1)C(=O)C2=CC=CC(=N2)C3=CC=C(C=C3)OC4=CC=C(C=C4)F
C23H22FN3O4S
CS(=O)(=O)N1CCN(CC1)C(=O)C2=CC=CC(=N2)C3=CC=C(C=C3)OC4=CC=C(C=C4)F
[6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]-(4-methylsulfonylpiperazin-1-yl)methanone
1-{6-[4-(4-fluorophenoxy)phenyl]pyridine-2-carbonyl}-4-methanesulfonylpiperazine
{"intermediateNodes":[],"alternativeParents":["CHEMONTID:0002317","CHEMONTID:0002463","CHEMONTID:0001322","CHEMONTID:0004817","CHEMONTID:0002341","CHEMONTID:0004742","CHEMONTID:0001100","CHEMONTID:0001031","CHEMONTID:0004439","CHEMONTID:0001585","CHEMONTID:0000189","CHEMONTID:0004144","CHEMONTID:0001157","CHEMONTID:000...
{"jp":1,"wo":1,"ep":1,"us":3}
null
InChI=1S/C22H21FN6O2/c1-4-15-6-5-7-20(29-22(30)28(3)26-27-29)17(15)13-31-21-12-24-11-19(25-21)16-9-8-14(2)18(23)10-16/h5-12H,4,13H2,1-3H3
AFMQPWFDVBTNCK-UHFFFAOYSA-N
CCC1=CC=CC(N2N=NN(C)C2=O)=C1COC1=NC(=CN=C1)C1=CC(F)=C(C)C=C1
C22H21FN6O2
null
null
1-[3-ethyl-2-({[6-(3-fluoro-4-methylphenyl)pyrazin-2-yl]oxy}methyl)phenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C36H30OSi2.2C7H8/c1-7-19-31(20-8-1)38(32-21-9-2-10-22-32,33-23-11-3-12-24-33)37-39(34-25-13-4-14-26-34,35-27-15-5-16-28-35)36-29-17-6-18-30-36;2*1-7-5-3-2-4-6-7/h1-30H;2*2-6H,1H3
AFMRFTQIYJDOMX-UHFFFAOYSA-N
O([Si](C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1)[Si](C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1.CC1=CC=CC=C1.CC1=CC=CC=C1
C50H46OSi2
CC1=CC=CC=C1.CC1=CC=CC=C1.O([Si](C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1)[Si](C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1
toluene;triphenyl(triphenylsilyloxy)silane
bis(toluene); triphenyl[(triphenylsilyl)oxy]silane
null
null
null
InChI=1S/C60H45N3/c1-60(2)54-27-10-8-25-48(54)50-30-31-55-53(58(50)60)38-61-59(62-55)44-21-14-18-40(34-44)16-12-15-39-17-13-20-41(33-39)45-35-42-19-6-7-24-47(42)51(37-45)43-29-32-57-52(36-43)49-26-9-11-28-56(49)63(57)46-22-4-3-5-23-46/h3-11,13-14,17-38H,12,15-16H2,1-2H3
AFMRUNZBYHSVGM-UHFFFAOYSA-N
CC1(C)C2=CC=CC=C2C2=CC=C3N=C(N=CC3=C12)C1=CC=CC(CCCC2=CC=CC(=C2)C2=CC3=C(C=CC=C3)C(=C2)C2=CC=C3N(C4=CC=CC=C4C3=C2)C2=CC=CC=C2)=C1
C60H45N3
CC1(C)C2=CC=CC=C2C2=CC=C3N=C(N=CC3=C12)C1=CC=CC(CCCC2=CC=CC(=C2)C2=CC3=C(C=CC=C3)C(=C2)C2=CC=C3N(C4=CC=CC=C4C3=C2)C2=CC=CC=C2)=C1
null
3-(3-{3-[3-(3-{11,11-dimethyl-11H-indeno[2,1-f]quinazolin-3-yl}phenyl)propyl]phenyl}naphthalen-1-yl)-9-phenyl-9H-carbazole
null
null
null
InChI=1S/C26H26O7/c1-2-7-19(8-3-1)25-28-14-21-22(33-25)23(24-26(32-21)31-16-30-24)29-15-27-13-17-10-11-18-6-4-5-9-20(18)12-17/h1-12,21-26H,13-16H2/t21-,22-,23+,24-,25-,26+/m1/s1
AFMSHYKGGHRAOD-GOOFPYJASA-N
[H][C@@]12OCO[C@]1([H])[C@@H](OCOCC1=CC3=C(C=CC=C3)C=C1)[C@]1([H])O[C@@H](OC[C@@]1([H])O2)C1=CC=CC=C1
C26H26O7
null
null
(1R,3R,7R,8S,9R,11R)-8-{[(naphthalen-2-yl)methoxy]methoxy}-11-phenyl-2,4,6,10,12-pentaoxatricyclo[7.4.0.0³,⁷]tridecane
null
null
null
InChI=1S/C37H32F4N6O2/c1-3-23-7-4-8-24-9-5-10-27(30(23)24)31-29(40)17-28-33(32(31)41)43-36(49-21-37-12-6-14-46(37)19-25(39)18-37)44-34(28)45-15-16-47(35(48)22(2)38)26(20-45)11-13-42/h1,4-5,7-10,17,25-26H,2,6,11-12,14-16,18-21H2
AFMUHHDKVDZOBJ-UHFFFAOYSA-N
FC1CN2CCCC2(COC2=NC3=C(C=C(F)C(=C3F)C3=CC=CC4=C3C(=CC=C4)C#C)C(=N2)N2CCN(C(CC#N)C2)C(=O)C(F)=C)C1
C37H32F4N6O2
FC1CN2CCCC2(COC2=NC3=C(C=C(F)C(=C3F)C3=CC=CC4=C3C(=CC=C4)C#C)C(=N2)N2CCN(C(CC#N)C2)C(=O)C(F)=C)C1
null
2-{4-[7-(8-ethynylnaphthalen-1-yl)-6,8-difluoro-2-[(2-fluoro-hexahydro-1H-pyrrolizin-7a-yl)methoxy]quinazolin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl}acetonitrile
null
null
null
InChI=1S/C22H14BrF3N4O/c23-19-11-14(30-13-27-12-28-30)9-10-15(19)16-5-2-4-8-20(16)29-21(31)17-6-1-3-7-18(17)22(24,25)26/h1-13H,(H,29,31)
AFMWRBWDNQJRCX-UHFFFAOYSA-N
FC(F)(F)C1=C(C=CC=C1)C(=O)NC1=C(C=CC=C1)C1=C(Br)C=C(C=C1)N1C=NC=N1
C22H14BrF3N4O
null
null
N-[2'-bromo-4'-(1H-1,2,4-triazol-1-yl)-[1,1'-biphenyl]-2-yl]-2-(trifluoromethyl)benzamide
null
null
null
InChI=1S/C17H13ClF3N3O2/c1-2-11-8-22-9-13(18)14(11)24-16(25)26-15(23-24)12-5-3-10(4-6-12)7-17(19,20)21/h3-6,8-9H,2,7H2,1H3
AFMZLYNVWGMOIY-UHFFFAOYSA-N
CCC1=CN=CC(Cl)=C1N1N=C(OC1=O)C1=CC=C(CC(F)(F)F)C=C1
C17H13ClF3N3O2
null
null
3-(3-chloro-5-ethylpyridin-4-yl)-5-[4-(2,2,2-trifluoroethyl)phenyl]-2,3-dihydro-1,3,4-oxadiazol-2-one
null
null
null
InChI=1S/C23H18N2/c1-3-10-18(11-4-1)23-21-16-15-17-9-7-8-14-20(17)22(21)24-25(23)19-12-5-2-6-13-19/h1-14H,15-16H2
AFNBUGXAZQWXNO-UHFFFAOYSA-N
C1CC2=C(N(N=C2C3=CC=CC=C31)C4=CC=CC=C4)C5=CC=CC=C5
C23H18N2
C1CC2=C(N(N=C2C3=CC=CC=C31)C4=CC=CC=C4)C5=CC=CC=C5
2,3-diphenyl-4,5-dihydrobenzo[g]indazole
2,3-diphenyl-2H,4H,5H-benzo[g]indazole
null
null
null
InChI=1S/C14H18Si2.4CO.BF4.2Ru.H/c1-15(2)11-7-5-9-13(11)16(3,4)14-10-6-8-12(14)15;4*1-2;2-1(3,4)5;;;/h5-10H,1-4H3;;;;;;;;/q-2;;;;;-1;2*+2;-1
AFNICMVQRRJMIS-UHFFFAOYSA-N
[C]=123[Ru++]4567([C]=1([CH]4=[CH]5[CH-]26)[Si](C)(C)[C-]12[CH]4=[CH]5[CH]6=[C]1([Si]3(C)C)[Ru++]2456(C#[O])(C#[O])[H-]7)(C#[O])C#[O].[F-][B+3]([F-])([F-])[F-]
C18H19BF4O4Ru2Si2
null
null
null
null
null
null
InChI=1S/C9H16O4/c1-2-12-9(11)8-5-7(6-10)3-4-13-8/h7-8,10H,2-6H2,1H3/t7-,8+/m0/s1
AFNJQSPKYQIJQU-HGXVMFPFSA-N
CCOC(=O)[C@H]1C[C@@H](CO)CCO1
C9H16O4
null
null
ethyl (2R,4S)-4-(hydroxymethyl)oxane-2-carboxylate
null
null
null
InChI=1S/C20H14F4N2O2/c1-25-18(27)14-6-2-4-11-5-3-7-16(17(11)14)26-19(28)13-9-8-12(10-15(13)21)20(22,23)24/h2-10H,1H3,(H,25,27)(H,26,28)
AFNKUBLSUVBSSP-UHFFFAOYSA-N
CNC(=O)C1=CC=CC2=C1C(NC(=O)C1=C(F)C=C(C=C1)C(F)(F)F)=CC=C2
C20H14F4N2O2
null
null
8-[2-fluoro-4-(trifluoromethyl)benzamido]-N-methylnaphthalene-1-carboxamide
null
null
null
InChI=1S/C18H28O2/c1-14(11-12-16-9-7-6-8-10-16)13-15(2)17(19)20-18(3,4)5/h6-10,14-15H,11-13H2,1-5H3/t14-,15+/m1/s1
AFNLNKIPWHMOEY-PVRQQBJHSA-N
C[C@H](CCC1=CC=CC=C1)C[C@H](C)C(=O)OC(C)(C)C
C18H28O2
CC(CCC1=CC=CC=C1)CC(C)C(=O)OC(C)(C)C
null
tert-butyl (2S,4R)-2,4-dimethyl-6-phenylhexanoate
null
null
null
InChI=1S/C22H18F8O2/c1-2-12-3-5-13(6-4-12)14-7-8-16(17(23)9-14)21(26,27)31-15-10-18(24)20(19(25)11-15)32-22(28,29)30/h5,7-12H,2-4,6H2,1H3
AFNOCTVVLKOKPR-UHFFFAOYSA-N
CCC1CCC(=CC1)C1=CC(F)=C(C=C1)C(F)(F)OC1=CC(F)=C(OC(F)(F)F)C(F)=C1
C22H18F8O2
null
null
1-{[3,5-difluoro-4-(trifluoromethoxy)phenoxy]difluoromethyl}-4-(4-ethylcyclohex-1-en-1-yl)-2-fluorobenzene
null
null
null
InChI=1S/C14H16ClF6N3O3S/c1-8(10-22-6-9(7-23-10)14(19,20)21)13(15,11(25)24(2)3)28(26,27)5-4-12(16,17)18/h6-8H,4-5H2,1-3H3
AFNSUSSXYRMMRS-UHFFFAOYSA-N
CC(C1=NC=C(C=N1)C(F)(F)F)C(Cl)(C(=O)N(C)C)[S](=O)(=O)CCC(F)(F)F
C14H16ClF6N3O3S
CC(C1=NC=C(C=N1)C(F)(F)F)C(Cl)(C(=O)N(C)C)S(=O)(=O)CCC(F)(F)F
null
2-chloro-N,N-dimethyl-3-[5-(trifluoromethyl)pyrimidin-2-yl]-2-(3,3,3-trifluoropropanesulfonyl)butanamide
null
null
null
InChI=1S/C14H12F2N4O6S2/c15-9-1-5-11(6-2-9)27(23,24)19-17-13(21)14(22)18-20-28(25,26)12-7-3-10(16)4-8-12/h1-8,19-20H,(H,17,21)(H,18,22)
AFNVZNWDUSNWRJ-UHFFFAOYSA-N
FC1=CC=C(C=C1)[S](=O)(=O)NNC(=O)C(=O)NN[S](=O)(=O)C1=CC=C(F)C=C1
C14H12F2N4O6S2
null
null
N'1,N'2-bis(4-fluorobenzenesulfonyl)ethanedihydrazide
null
null
null
InChI=1S/C17H13Br2FN2O4/c18-16(19)4-9(16)5-17(24)14-11(12(23)8-25-17)2-1-3-13(14)26-15-21-6-10(20)7-22-15/h1-3,6-7,9,24H,4-5,8H2
AFOAVHMSWLZVOX-UHFFFAOYSA-N
OC1(CC2CC2(Br)Br)OCC(=O)C2=CC=CC(OC3=NC=C(F)C=N3)=C12
C17H13Br2FN2O4
null
null
1-[(2,2-dibromocyclopropyl)methyl]-8-[(5-fluoropyrimidin-2-yl)oxy]-1-hydroxy-3,4-dihydro-1H-2-benzopyran-4-one
null
null
null
InChI=1S/C23H21F3N2O3/c1-6-17-19(20-18(31-13(3)29)12-27-28(7-2)21(20)30)16-10-15(23(24,25)26)9-8-14(16)11-22(17,4)5/h1,8-10,12H,7,11H2,2-5H3
AFOFNKMLLTWHQC-UHFFFAOYSA-N
CCN1N=CC(OC(C)=O)=C(C1=O)C1=C(C#C)C(C)(C)CC2=CC=C(C=C12)C(F)(F)F
C23H21F3N2O3
null
null
1-ethyl-5-[2-ethynyl-3,3-dimethyl-7-(trifluoromethyl)-3,4-dihydronaphthalen-1-yl]-6-oxo-1,6-dihydropyridazin-4-yl acetate
null
null
null
InChI=1S/C20H12F6N6O3/c1-31-19(33)32(30-29-31)16-4-2-3-13(21)12(16)9-34-17-8-27-7-15(28-17)11-5-10(35-20(24,25)26)6-14(22)18(11)23/h2-8H,9H2,1H3
AFOHETOHRCIMTN-UHFFFAOYSA-N
CN1N=NN(C1=O)C1=C(COC2=NC(=CN=C2)C2=CC(OC(F)(F)F)=CC(F)=C2F)C(F)=CC=C1
C20H12F6N6O3
null
null
1-{2-[({6-[2,3-difluoro-5-(trifluoromethoxy)phenyl]pyrazin-2-yl}oxy)methyl]-3-fluorophenyl}-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C20H23N5O5S/c1-24-19(27)14(9-23-24)17(26)16-20(28)25(15(10-22-16)18-21-4-5-31-18)11-6-12(29-2)8-13(7-11)30-3/h4-5,9-13,27H,6-8H2,1-3H3
AFOHQAIKKHUEFX-UHFFFAOYSA-N
COC1CC(CC(C1)N1C(=O)C(=NC=C1C1=NC=CS1)C(=O)C1=C(O)N(C)N=C1)OC
C20H23N5O5S
null
null
1-(3,5-dimethoxycyclohexyl)-3-(5-hydroxy-1-methyl-1H-pyrazole-4-carbonyl)-6-(1,3-thiazol-2-yl)-1,2-dihydropyrazin-2-one
null
null
null
InChI=1S/C19H27NO2/c1-5-6-7-8-9-10-17-15(3)20-18(16-11-12-16)14(2)19(17)22-13-21-4/h16H,5-8,11-13H2,1-4H3
AFOHTBNQPSTTQH-UHFFFAOYSA-N
CCCCCC#CC1=C(OCOC)C(C)=C(N=C1C)C1CC1
C19H27NO2
null
null
2-cyclopropyl-5-(hept-1-yn-1-yl)-4-(methoxymethoxy)-3,6-dimethylpyridine
null
null
null
InChI=1S/C21H20N4OS/c1-2-3-4-5-17-6-8-19(9-7-17)20(12-18-13-22-16-23-14-18)25-26-15-21-24-10-11-27-21/h6-11,13-14,16H,2-3,12,15H2,1H3
AFOJAFBAAWBYRV-UHFFFAOYSA-N
CCCC#CC1=CC=C(C=C1)C(CC1=CN=CN=C1)=NOCC1=NC=CS1
C21H20N4OS
null
null
{1-[4-(pent-1-yn-1-yl)phenyl]-2-(pyrimidin-5-yl)ethylidene}[(1,3-thiazol-2-yl)methoxy]amine
null
null
null
InChI=1S/C65H102N18O22/c1-32(2)22-42(79-59(98)43(23-33(3)4)78-55(94)38(68)25-37-29-70-31-72-37)58(97)73-34(5)54(93)77-46(27-51(89)90)62(101)75-39(16-10-12-20-66)57(96)80-45(26-48(69)85)61(100)81-47(28-52(91)92)63(102)83-53(35(6)84)64(103)82-44(24-36-14-8-7-9-15-36)60(99)76-40(18-19-50(87)88)56(95)71-30-49(86)74-41(65(1...
AFOJTBDHEVKAMJ-MVJDCRDISA-N
CC(C)C[C@H](NC(=O)[C@@H](N)CC1=CN=CN1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CCC(O)=O)C(=O)NCC(=O)N[C@@H](CCCCN)C(O)=O
C65H102N18O22
null
null
(2S)-6-amino-2-{2-[(2S)-2-[(2S)-2-[(2S,3R)-2-[(2S)-2-[(2S)-2-[(2S)-6-amino-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-amino-3-(1H-imidazol-5-yl)propanamido]-4-methylpentanamido]-4-methylpentanamido]propanamido]-3-carboxypropanamido]hexanamido]-3-carbamoylpropanamido]-3-carboxypropanamido]-3-hydroxybutanamido]-3-phenylpr...
null
null
null
InChI=1S/C35H28ClN5O2S/c1-24-8-12-26(13-9-24)33-34(35(27-6-4-3-5-7-27)41(39-33)31-20-10-25(2)11-21-31)38-37-29-18-22-32(23-19-29)44(42,43)40-30-16-14-28(36)15-17-30/h3-23,40H,1-2H3
AFOJYZOXHSFQNM-UHFFFAOYSA-N
CC1=CC=C(C=C1)N1N=C(C(N=NC2=CC=C(C=C2)[S](=O)(=O)NC2=CC=C(Cl)C=C2)=C1C1=CC=CC=C1)C1=CC=C(C)C=C1
C35H28ClN5O2S
CC1=CC=C(C=C1)N1N=C(C(N=NC2=CC=C(C=C2)S(=O)(=O)NC2=CC=C(Cl)C=C2)=C1C1=CC=CC=C1)C1=CC=C(C)C=C1
null
4-{2-[1,3-bis(4-methylphenyl)-5-phenyl-1H-pyrazol-4-yl]diazen-1-yl}-N-(4-chlorophenyl)benzene-1-sulfonamide
null
null
null
InChI=1S/C3H9N.CH5FSi/c1-4(2)3;2-1-3/h1-3H3;1H2,3H3
AFOKXOCLFHRDSM-UHFFFAOYSA-N
FC[SiH3].CN(C)C
C4H14FNSi
null
null
(fluoromethyl)silane; trimethylamine
null
null
null
InChI=1S/C18H19BrN4O4/c19-13-3-1-2-11(4-13)14-7-21-23-16(14)12-5-15(20-6-12)17(27)22-18(8-24,9-25)10-26/h1-7,20,24-26H,8-10H2,(H,21,23)(H,22,27)
AFOLXZPKMDJMPI-UHFFFAOYSA-N
OCC(CO)(CO)NC(=O)C1=CC(=CN1)C1=NNC=C1C1=CC(Br)=CC=C1
C18H19BrN4O4
null
null
4-[4-(3-bromophenyl)-1H-pyrazol-3-yl]-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-1H-pyrrole-2-carboxamide
null
null
null
InChI=1S/C22H21BrF2N2O/c1-14-11-16(7-8-20(14)27-10-9-17(13-27)21(24)25)12-15(2)26-22(28)18-5-3-4-6-19(18)23/h3-11,13,15,21H,12H2,1-2H3,(H,26,28)
AFOMHQJTLVPUBD-UHFFFAOYSA-N
CC(CC1=CC(C)=C(C=C1)N1C=CC(=C1)C(F)F)NC(=O)C1=C(Br)C=CC=C1
C22H21BrF2N2O
CC(CC1=CC(C)=C(C=C1)N1C=CC(=C1)C(F)F)NC(=O)C1=C(Br)C=CC=C1
null
2-bromo-N-(1-{4-[3-(difluoromethyl)-1H-pyrrol-1-yl]-3-methylphenyl}propan-2-yl)benzamide
null
null
null
InChI=1S/C31H28N2O6/c1-19-7-5-8-21(15-19)13-14-31(36,17-30(3,4)25-9-6-10-26-27(25)38-18-37-26)29(35)32-22-11-12-23-24(16-22)20(2)33-39-28(23)34/h5-12,15-16,36H,17-18H2,1-4H3,(H,32,35)
AFOPDELHPZQFGE-UHFFFAOYSA-N
CC1=CC=CC(=C1)C#CC(O)(CC(C)(C)C1=C2OCOC2=CC=C1)C(=O)NC1=CC=C2C(=O)ON=C(C)C2=C1
C31H28N2O6
CC1=CC=CC(=C1)C#CC(CC(C)(C)C2=C3C(=CC=C2)OCO3)(C(=O)NC4=CC5=C(C=C4)C(=O)ON=C5C)O
4-(1,3-benzodioxol-4-yl)-2-hydroxy-4-methyl-N-(4-methyl-1-oxo-2,3-benzoxazin-6-yl)-2-[2-(3-methylphenyl)ethynyl]pentanamide
4-(2H-1,3-benzodioxol-4-yl)-2-hydroxy-4-methyl-N-(4-methyl-1-oxo-1H-2,3-benzoxazin-6-yl)-2-[2-(3-methylphenyl)ethynyl]pentanamide
null
null
null
InChI=1S/C35H41FN6O2/c1-35(2,3)33(44)42-19-9-17-30(40-34(38-23-37)39-29-16-7-13-26-12-4-5-15-28(26)29)31(42)32(43)41-18-8-11-25(22-41)20-24-10-6-14-27(36)21-24/h4-7,10,12-16,21,25,30-31H,8-9,11,17-20,22H2,1-3H3,(H2,38,39,40)
AFORNVOLPRPZGO-UHFFFAOYSA-N
CC(C)(C)C(=O)N1CCCC(N=C(NC#N)NC2=CC=CC3=C2C=CC=C3)C1C(=O)N1CCCC(CC2=CC(F)=CC=C2)C1
C35H41FN6O2
null
null
N'-cyano-N''-[1-(2,2-dimethylpropanoyl)-2-{3-[(3-fluorophenyl)methyl]piperidine-1-carbonyl}piperidin-3-yl]-N-(naphthalen-1-yl)guanidine
null
null
null
InChI=1S/C18H14N2O/c1-21-14-8-6-12(7-9-14)17-10-13(11-19)18(20)16-5-3-2-4-15(16)17/h2-10H,20H2,1H3
AFORQFSRRQZNQF-UHFFFAOYSA-N
COC1=CC=C(C=C1)C1=CC(C#N)=C(N)C2=C1C=CC=C2
C18H14N2O
COC1=CC=C(C=C1)C2=CC(=C(C3=CC=CC=C32)N)C#N
1-amino-4-(4-methoxyphenyl)naphthalene-2-carbonitrile
1-amino-4-(4-methoxyphenyl)naphthalene-2-carbonitrile
{"alternativeparents":["CHEMONTID:0004742","CHEMONTID:0004113","CHEMONTID:0000138","CHEMONTID:0000128","CHEMONTID:0000362","CHEMONTID:0002450","CHEMONTID:0004150"],"class":"CHEMONTID:0000023","directparent":"CHEMONTID:0000023","intermediatenodes":[],"kingdom":"CHEMONTID:0000000","molecularframework":"Aromatic homopolyc...
null
null
InChI=1S/C4H6F2O3S/c5-1-3-4(2-6)9-10(7)8-3/h3-4H,1-2H2/t3-,4-/m0/s1
AFOWGUGYTAJZMP-IMJSIDKUSA-N
FC[C@@H]1O[S](=O)O[C@H]1CF
C4H6F2O3S
FCC1OS(=O)OC1CF
null
(4R,5R)-4,5-bis(fluoromethyl)-1,3,2λ⁴-dioxathiolan-2-one
null
null
null
InChI=1S/C23H22F6O3/c1-2-13-5-7-15(8-6-13)17-9-16(18(21(30)31)11-22(24,25)26)10-19(20(17)23(27,28)29)32-12-14-3-4-14/h5-10,14,18H,2-4,11-12H2,1H3,(H,30,31)
AFPBZQXYBDRYCN-UHFFFAOYSA-N
CCC1=CC=C(C=C1)C1=C(C(OCC2CC2)=CC(=C1)C(CC(F)(F)F)C(O)=O)C(F)(F)F
C23H22F6O3
null
null
2-[5-(cyclopropylmethoxy)-4'-ethyl-6-(trifluoromethyl)-[1,1'-biphenyl]-3-yl]-4,4,4-trifluorobutanoic acid
null
null
null
InChI=1S/C22H21F3N6O4/c1-26-21(34)30-11-9-15-16(12-30)19(32)31(13-5-7-14(8-6-13)35-22(23,24)25)28-18(15)27-17-4-3-10-29(2)20(17)33/h3-8,10H,9,11-12H2,1-2H3,(H,26,34)(H,27,28)
AFPHAIBVXSVUBQ-UHFFFAOYSA-N
CNC(=O)N1CCC2=C(C1)C(=O)N(N=C2NC3=CC=CN(C3=O)C)C4=CC=C(C=C4)OC(F)(F)F
C22H21F3N6O4
CNC(=O)N1CCC2=C(C1)C(=O)N(N=C2NC3=CC=CN(C3=O)C)C4=CC=C(C=C4)OC(F)(F)F
N-methyl-1-[(1-methyl-2-oxopyridin-3-yl)amino]-4-oxo-3-[4-(trifluoromethoxy)phenyl]-7,8-dihydro-5H-pyrido[3,4-d]pyridazine-6-carboxamide
N-methyl-1-[(1-methyl-2-oxo-1,2-dihydropyridin-3-yl)amino]-4-oxo-3-[4-(trifluoromethoxy)phenyl]-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyridazine-6-carboxamide
null
null
null
InChI=1S/C30H29FN10O3/c1-18(19-7-8-26(33-15-19)40-17-20(31)16-34-40)35-29(43)30(44-2)11-9-22(10-12-30)41-28(42)24-6-4-3-5-23(24)27(39-41)36-25-13-21(14-32)37-38-25/h3-8,13,15-18,22H,9-12H2,1-2H3,(H,35,43)(H2,36,37,38,39)/t18-,22-,30+/m0/s1
AFPHVDASAGNKTO-XNLAKEOASA-N
CO[C@@]1(CC[C@@H](CC1)N1N=C(NC2=NNC(=C2)C#N)C2=CC=CC=C2C1=O)C(=O)N[C@@H](C)C1=CN=C(C=C1)N1C=C(F)C=N1
C30H29FN10O3
null
null
(1s,4s)-4-{4-[(5-cyano-1H-pyrazol-3-yl)amino]-1-oxo-1,2-dihydrophthalazin-2-yl}-N-[(1S)-1-[6-(4-fluoro-1H-pyrazol-1-yl)pyridin-3-yl]ethyl]-1-methoxycyclohexane-1-carboxamide
null
null
null
InChI=1S/C26H19Cl2F/c27-16-21-15-23(18-11-13-22(29)14-12-18)24(17-28)26(20-9-5-2-6-10-20)25(21)19-7-3-1-4-8-19/h1-15H,16-17H2
AFPKKAPEDNAUSJ-UHFFFAOYSA-N
C1=CC=C(C=C1)C2=C(C(=C(C=C2CCl)C3=CC=C(C=C3)F)CCl)C4=CC=CC=C4
C26H19Cl2F
C1=CC=C(C=C1)C2=C(C(=C(C=C2CCl)C3=CC=C(C=C3)F)CCl)C4=CC=CC=C4
1,4-bis(chloromethyl)-5-(4-fluorophenyl)-2,3-diphenylbenzene
3,6-bis(chloromethyl)-4-(4-fluorophenyl)-2-phenyl-1,1'-biphenyl
null
null
null
InChI=1S/2C6H5.C4H8.Pb/c2*1-2-4-6-5-3-1;1-3-4-2;/h2*1-5H;1-4H2;
AFPKPONOGAUUBL-UHFFFAOYSA-N
C1CC[Pb](C1)(C1=CC=CC=C1)C1=CC=CC=C1
C16H18Pb
C1CC[Pb](C1)(C1=CC=CC=C1)C1=CC=CC=C1
null
1,1-diphenyl-1-plumbacyclopentane
null
null
null
InChI=1S/C20H17ClF3N3O3/c1-11-5-4-8-26-17(11)27(10-20(22,23)24)19(29)16(18(26)28)14-7-6-13(9-15(14)21)12(2)25-30-3/h4-9H,10H2,1-3H3
AFPMOJILLWDFRW-UHFFFAOYSA-N
CON=C(C)C1=CC(Cl)=C(C=C1)[C-]1C(=O)N2C=CC=C(C)C2=[N+](CC(F)(F)F)C1=O
C20H17ClF3N3O3
null
null
3-{2-chloro-4-[1-(methoxyimino)ethyl]phenyl}-9-methyl-2,4-dioxo-1-(2,2,2-trifluoroethyl)-2H,3H,4H-pyrido[1,2-a]pyrimidin-1-ium-3-ide
null
null
null
InChI=1S/C14H11Cl3N4O2S/c15-7-24(22,23)20-11-5-9(10(16)4-8(11)6-18)14-13(17)12-2-1-3-21(12)19-14/h4-5,20H,1-3,7H2
AFPPOBKXNZKQOI-UHFFFAOYSA-N
ClC[S](=O)(=O)NC1=C(C=C(Cl)C(=C1)C1=NN2CCCC2=C1Cl)C#N
C14H11Cl3N4O2S
null
null
1-chloro-N-(4-chloro-5-{3-chloro-4H,5H,6H-pyrrolo[1,2-b]pyrazol-2-yl}-2-cyanophenyl)methanesulfonamide
null
null
null
InChI=1S/C24H33N5O11.Na/c1-5-28(13-17-11-12-37-14-17)21(26-29(35)36)27(4)23(34)40-19(18(30)31)39-20(32)24(2,3)25-22(33)38-15-16-9-7-6-8-10-16;/h6-10,17,19H,5,11-15H2,1-4H3,(H,25,33)(H,30,31);/b26-21-;
AFPPSQHJJAFXCU-AURQPEIRSA-N
[Na].CCN(CC1CCOC1)C(=N/[N](=O)=O)\N(C)C(=O)OC(OC(=O)C(C)(C)NC(=O)OCC1=CC=CC=C1)C(O)=O
C24H33N5NaO11
[Na].CCN(CC1CCOC1)C(=NN(=O)=O)N(C)C(=O)OC(OC(=O)C(C)(C)NC(=O)OCC1=CC=CC=C1)C(O)=O
null
2-[(2-{[(benzyloxy)carbonyl]amino}-2-methylpropanoyl)oxy]-2-({[(E)-N-ethyl-N'-nitro-N-[(oxolan-3-yl)methyl]carbamimidoyl](methyl)carbamoyl}oxy)acetic acid sodium
null
null
null
InChI=1S/C19H16Cl2F2N2O2/c1-4-16-19(27-18-13(20)8-11(26-3)9-14(18)21)17(25(2)24-16)12-6-5-10(22)7-15(12)23/h5-9H,4H2,1-3H3
AFPQMWSLMWTMIC-UHFFFAOYSA-N
CCC1=NN(C)C(=C1OC1=C(Cl)C=C(OC)C=C1Cl)C1=C(F)C=C(F)C=C1
C19H16Cl2F2N2O2
null
null
4-(2,6-dichloro-4-methoxyphenoxy)-5-(2,4-difluorophenyl)-3-ethyl-1-methyl-1H-pyrazole
null
null
null
InChI=1S/C28H26N2O7/c1-18-8-2-5-13-22(18)35-26(32)27(36-25(31)23-14-7-17-34-23)37-28(33)30-16-15-29-24(30)21-12-6-10-19-9-3-4-11-20(19)21/h2-5,7-9,11,13-14,17,21,27H,6,10,12,15-16H2,1H3
AFPVDPRZHVXZDI-UHFFFAOYSA-N
CC1=C(OC(=O)C(OC(=O)N2CCN=C2C2CCCC3=CC=CC=C23)OC(=O)C2=CC=CO2)C=CC=C1
C28H26N2O7
null
null
2-methylphenyl 2-(furan-2-carbonyloxy)-2-[2-(1,2,3,4-tetrahydronaphthalen-1-yl)-4,5-dihydro-1H-imidazole-1-carbonyloxy]acetate
null
null
null
InChI=1S/C22H26N6O2S/c1-6-17-15(20-22(3,4)13-31-24-20)10-11-19(23-17)30-12-16-14(2)8-7-9-18(16)28-21(29)27(5)25-26-28/h7-11H,6,12-13H2,1-5H3
AFPVJYKKJFVNCB-UHFFFAOYSA-N
CCC1=NC(OCC2=C(C=CC=C2C)N2N=NN(C)C2=O)=CC=C1C1=NSCC1(C)C
C22H26N6O2S
null
null
1-[2-({[5-(4,4-dimethyl-4,5-dihydro-1,2-thiazol-3-yl)-6-ethylpyridin-2-yl]oxy}methyl)-3-methylphenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C16H9BrF5N5O2/c17-8-6-9(13(28)7-3-4-23-10(5-7)14(18)19)26-27(15(8)29)12-2-1-11(24-25-12)16(20,21)22/h1-6,13-14,28H
AFPZYXZMRMJORY-UHFFFAOYSA-N
OC(C1=CC=NC(=C1)C(F)F)C1=NN(C2=CC=C(N=N2)C(F)(F)F)C(=O)C(Br)=C1
C16H9BrF5N5O2
null
null
5-bromo-3-{[2-(difluoromethyl)pyridin-4-yl](hydroxy)methyl}-6'-(trifluoromethyl)-6H-[1,3'-bipyridazin]-6-one
null
null
null
InChI=1S/C17H12O2S/c18-14(11-10-12-6-2-1-3-7-12)16-13-8-4-5-9-15(13)20-17(16)19/h1-11,19H
AFQANYQAURXGNE-UHFFFAOYSA-N
OC1=C(C(=O)C=CC2=CC=CC=C2)C2=CC=CC=C2S1
C17H12O2S
null
null
1-(2-hydroxy-1-benzothiophen-3-yl)-3-phenylprop-2-en-1-one
null
null
null
InChI=1S/C20H27N5O2/c1-13-8-7-11-21-17(13)18-16(26-4)12-25(24-18)20(2,3)19-23-22-14-9-5-6-10-15(14)27-19/h7-8,11-12,14-15,22H,5-6,9-10H2,1-4H3
AFQBQTDHOBVXKH-UHFFFAOYSA-N
COC1=CN(N=C1C1=C(C)C=CC=N1)C(C)(C)C1=NNC2CCCCC2O1
C20H27N5O2
null
null
3-{2-[4-methoxy-3-(3-methylpyridin-2-yl)-1H-pyrazol-1-yl]propan-2-yl}-4a,5,6,7,8,8a-hexahydro-1H-4,1,2-benzoxadiazine
null
null
null
InChI=1S/C20H20ClN3OS2.ClH/c1-2-8-22-12-16-11-17-19-13(7-9-26-20(17)27-16)10-18(25)24(23-19)15-5-3-14(21)4-6-15;/h3-6,10-11,22H,2,7-9,12H2,1H3;1H
AFQHLADRNZGFRZ-UHFFFAOYSA-N
Cl.CCCNCC1=CC2=C(S1)SCCC1=CC(=O)N(N=C21)C1=CC=C(Cl)C=C1
C20H21Cl2N3OS2
null
null
13-(4-chlorophenyl)-4-[(propylamino)methyl]-5,7-dithia-13,14-diazatricyclo[8.4.0.0²,⁶]tetradeca-1(14),2(6),3,10-tetraen-12-one hydrochloride
null
null
null
InChI=1S/C5H12ClO2PS/c1-3-4-5-8-9(6,10)7-2/h3-5H2,1-2H3
AFQIMRAHOSTFPO-UHFFFAOYSA-N
CCCCOP(=S)(OC)Cl
C5H12ClO2PS
CCCCOP(=S)(OC)Cl
butoxy-chloro-methoxy-sulfanylidene-lambda5-phosphane
O-butyl O-methyl chlorophosphonothioate
null
{"jp":2}
null
InChI=1S/C22H17ClF3N7O2/c1-4-8-32-20(26)12(2)18(28-32)13-9-14(19(24)25)21(27-10-13)35-11-15-16(23)6-5-7-17(15)33-22(34)31(3)29-30-33/h1,5-7,9-10,19H,8,11H2,2-3H3
AFQKIWNQHJZYQF-UHFFFAOYSA-N
CN1N=NN(C1=O)C1=C(COC2=C(C=C(C=N2)C2=NN(CC#C)C(F)=C2C)C(F)F)C(Cl)=CC=C1
C22H17ClF3N7O2
null
null
1-[3-chloro-2-({[3-(difluoromethyl)-5-[5-fluoro-4-methyl-1-(prop-2-yn-1-yl)-1H-pyrazol-3-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/C28H33N11O3S/c1-17(2)38(18(3)4)15-24-30-9-10-37(24)21-13-31-23(32-14-21)12-22(40)25-27(43(5,41)42)33-16-39(25)20-8-6-7-19(11-20)26-34-28(29)36-35-26/h6-11,13-14,16-18H,12,15H2,1-5H3,(H3,29,34,35,36)
AFQRQSLRPGIDJS-UHFFFAOYSA-N
CC(C)N(CC1=NC=CN1C1=CN=C(CC(=O)C2=C(N=CN2C2=CC(=CC=C2)C2=NN=C(N)N2)[S](C)(=O)=O)N=C1)C(C)C
C28H33N11O3S
CC(C)N(CC1=NC=CN1C1=CN=C(CC(=O)C2=C(N=CN2C2=CC(=CC=C2)C2=NN=C(N)N2)S(C)(=O)=O)N=C1)C(C)C
null
1-{1-[3-(5-amino-4H-1,2,4-triazol-3-yl)phenyl]-4-methanesulfonyl-1H-imidazol-5-yl}-2-[5-(2-{[bis(propan-2-yl)amino]methyl}-1H-imidazol-1-yl)pyrimidin-2-yl]ethan-1-one
null
null
null
InChI=1S/C41H36BN2O3P/c1-40(2)41(3,4)47-42(46-40)36-20-13-19-35-34-18-11-12-21-38(34)44(39(35)36)30-24-27-37(43-28-30)29-22-25-33(26-23-29)48(45,31-14-7-5-8-15-31)32-16-9-6-10-17-32/h5-28H,1-4H3
AFQWWYVVGGGGKX-UHFFFAOYSA-N
CC1(C)OB(OC1(C)C)C1=C2N(C3=CC=CC=C3C2=CC=C1)C1=CN=C(C=C1)C1=CC=C(C=C1)[P](=O)(C1=CC=CC=C1)C1=CC=CC=C1
C41H36BN2O3P
CC1(C)OB(OC1(C)C)C1=C2N(C3=CC=CC=C3C2=CC=C1)C1=CN=C(C=C1)C1=CC=C(C=C1)P(=O)(C1=CC=CC=C1)C1=CC=CC=C1
null
9-{6-[4-(diphenylphosphoroso)phenyl]pyridin-3-yl}-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-9H-carbazole
null
null
null