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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/C18H21ClO2/c1-18(2)14-7-6-13(16(18)10-14)11-21-17(20)9-12-4-3-5-15(19)8-12/h3-6,8,14,16H,7,9-11H2,1-2H3
BRUNPRCCJOXZBK-UHFFFAOYSA-N
CC1(C)C2CC1C(COC(=O)CC1=CC(Cl)=CC=C1)=CC2
C18H21ClO2
CC1(C)C2CC1C(COC(=O)CC1=CC(Cl)=CC=C1)=CC2
null
{6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl}methyl 2-(3-chlorophenyl)acetate
null
null
null
InChI=1S/C19H11BrClF3N2O3/c1-2-28-17(27)7-14(10-3-12(21)6-13(22)4-10)15(8-25)11-5-16(20)18(26-9-11)29-19(23)24/h1,3-6,9,14-15,19H,7H2/t14-,15-/m0/s1
BRUNQJLQQXYQPV-GJZGRUSLSA-N
FC(F)OC1=NC=C(C=C1Br)[C@H](C#N)[C@@H](CC(=O)OC#C)C1=CC(Cl)=CC(F)=C1
C19H11BrClF3N2O3
null
null
ethynyl (3R,4R)-4-[5-bromo-6-(difluoromethoxy)pyridin-3-yl]-3-(3-chloro-5-fluorophenyl)-4-cyanobutanoate
null
null
null
InChI=1S/C19H13BrClF4NO2/c20-8-17(27)28-5-4-11(18-15(24)6-10(21)7-16(18)25)12(9-26)19-13(22)2-1-3-14(19)23/h1-3,6-7,11-12H,4-5,8H2/t11-,12-/m0/s1
BRUOZLFWHCCYDI-RYUDHWBXSA-N
FC1=CC=CC(F)=C1[C@@H](C#N)[C@H](CCOC(=O)CBr)C1=C(F)C=C(Cl)C=C1F
C19H13BrClF4NO2
null
null
(3S,4S)-3-(4-chloro-2,6-difluorophenyl)-4-cyano-4-(2,6-difluorophenyl)butyl 2-bromoacetate
null
null
null
InChI=1S/C18H13Br2F6N3O2S/c19-11-5-8(29-13(18(24,25)26)7-14(30)28-29)6-12(20)9(11)1-3-27-16(31)15-10(2-4-32-15)17(21,22)23/h2,4-6,13H,1,3,7H2,(H,27,31)(H,28,30)
BRUQHSVRHVQNQX-UHFFFAOYSA-N
FC(F)(F)C1CC(=O)NN1C1=CC(Br)=C(CCNC(=O)C2=C(C=CS2)C(F)(F)F)C(Br)=C1
C18H13Br2F6N3O2S
null
null
N-(2-{2,6-dibromo-4-[3-oxo-5-(trifluoromethyl)pyrazolidin-1-yl]phenyl}ethyl)-3-(trifluoromethyl)thiophene-2-carboxamide
null
null
null
InChI=1S/C28H31ClF2N6O2/c1-6-22(39)36-11-16(3)37(12-15(36)2)27-18-10-19(29)23(24-20(30)8-7-9-21(24)38)25(31)26(18)32-28(33-27)35-13-17(14-35)34(4)5/h6-10,15-17,38H,1,11-14H2,2-5H3/t15-,16+/m1/s1
BRUZWIBJXKKLSL-CVEARBPZSA-N
C[C@@H]1CN([C@H](CN1C(=O)C=C)C)C2=NC(=NC3=C(C(=C(C=C32)Cl)C4=C(C=CC=C4F)O)F)N5CC(C5)N(C)C
C28H31ClF2N6O2
CC1CN(C(CN1C(=O)C=C)C)C2=NC(=NC3=C(C(=C(C=C32)Cl)C4=C(C=CC=C4F)O)F)N5CC(C5)N(C)C
1-[(2R,5S)-4-[6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one
1-[(2R,5S)-4-{6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl}-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one
null
null
null
InChI=1S/C18H19NO6S.C6H13N/c1-13-7-9-15(10-8-13)26(23,24)12-11-25-18(22)19-16(17(20)21)14-5-3-2-4-6-14;7-6-4-2-1-3-5-6/h2-10,16H,11-12H2,1H3,(H,19,22)(H,20,21);6H,1-5,7H2/t16-;/m1./s1
BRVCKNTVBXADAN-PKLMIRHRSA-N
NC1CCCCC1.CC1=CC=C(C=C1)[S](=O)(=O)CCOC(=O)N[C@@H](C(O)=O)C1=CC=CC=C1
C24H32N2O6S
null
null
(2R)-2-({[2-(4-methylbenzenesulfonyl)ethoxy]carbonyl}amino)-2-phenylacetic acid; cyclohexanamine
null
null
null
InChI=1S/C17H14ClF3N4O2S/c1-3-28-15-13(23-17-22-12(18)6-7-25(15)17)24(2)14(26)10-8-9(27-16(20)21)4-5-11(10)19/h4-8,16H,3H2,1-2H3
BRVDGRGMGZQJPJ-UHFFFAOYSA-N
CCSC1=C(N=C2N=C(Cl)C=CN12)N(C)C(=O)C1=CC(OC(F)F)=CC=C1F
C17H14ClF3N4O2S
null
null
N-[7-chloro-3-(ethylsulfanyl)imidazo[1,2-a]pyrimidin-2-yl]-5-(difluoromethoxy)-2-fluoro-N-methylbenzamide
null
null
null
InChI=1S/C26H40N2O3/c1-24-10-11-26(30,16-31-3)14-18(24)4-5-19-20-6-7-22(25(20,2)9-8-21(19)24)23(29)15-28-13-12-27-17-28/h12-13,17-22,30H,4-11,14-16H2,1-3H3/t18-,19-,20-,21+,22+,24+,25-,26+/m0/s1
BRVGKZNQWCQKTC-KSNFKABZSA-N
C[C@@]12CC[C@@](C[C@@H]1CC[C@@H]3[C@H]2CC[C@]4([C@H]3CC[C@@H]4C(=O)CN5C=CN=C5)C)(COC)O
C26H40N2O3
CC12CCC(CC1CCC3C2CCC4(C3CCC4C(=O)CN5C=CN=C5)C)(COC)O
1-[(3R,5S,8R,9R,10R,13S,14S,17S)-3-hydroxy-3-(methoxymethyl)-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-imidazol-1-ylethanone
1-[(1S,3aS,3bR,5aS,7R,9aR,9bR,11aS)-7-hydroxy-7-(methoxymethyl)-9a,11a-dimethyl-hexadecahydro-1H-cyclopenta[a]phenanthren-1-yl]-2-(1H-imidazol-1-yl)ethan-1-one
null
null
null
InChI=1S/C22H28N4O3/c1-3-24-25-17-11-7-8-12-18(14-17)26-20(13-16-9-5-4-6-10-16)23-15-19(21(26)27)22(28)29-2/h4-6,9-10,15,18,24H,3,7-8,11-14H2,1-2H3
BRVIFFLHIGFJJW-UHFFFAOYSA-N
CCNN=C1CCCCC(C1)N1C(CC2=CC=CC=C2)=NC=C(C(=O)OC)C1=O
C22H28N4O3
null
null
methyl 2-benzyl-1-[3-(2-ethylhydrazin-1-ylidene)cycloheptyl]-6-oxo-1,6-dihydropyrimidine-5-carboxylate
null
null
null
InChI=1S/C22H18F2/c23-21-12-7-13-22(24)20(21)15-14-19(18-10-5-2-6-11-18)16-17-8-3-1-4-9-17/h1-15,19H,16H2/b15-14+/t19-/m1/s1
BRVISBGEUHKIKK-JUWJPQTCSA-N
FC1=CC=CC(F)=C1\C=C\[C@H](CC1=CC=CC=C1)C1=CC=CC=C1
C22H18F2
null
null
2-[(1E,3S)-3,4-diphenylbut-1-en-1-yl]-1,3-difluorobenzene
null
null
null
InChI=1S/C21H18O6/c1-3-24-21(23)20-17(13-7-5-4-6-8-13)25-15-11-12(2)14-9-10-16(22)26-18(14)19(15)27-20/h4-11,17,20H,3H2,1-2H3
BSBJMJRXXVPDPL-UHFFFAOYSA-N
CCOC(=O)C1OC2=C(OC1C1=CC=CC=C1)C=C(C)C1=C2OC(=O)C=C1
C21H18O6
null
null
ethyl 6-methyl-9-oxo-3-phenyl-2H,3H,9H-[1,4]dioxino[2,3-h]chromene-2-carboxylate
null
null
null
InChI=1S/C46H26N4O/c1-2-13-27(14-3-1)45-47-34-20-8-4-16-30(34)43(48-45)31-17-6-10-22-36(31)49-37-23-12-19-29-28-15-5-9-21-35(28)50-44-33(25-26-38(49)42(44)41(29)37)40-32-18-7-11-24-39(32)51-46(40)50/h1-26H
BSBKMJHVSGJHHR-UHFFFAOYSA-N
O1C2=CC=CC=C2C2=C1N1C3=C2C=CC2=C3C3=C(C=CC=C3C3=CC=CC=C13)N2C1=C(C=CC=C1)C1=NC(=NC2=C1C=CC=C2)C1=CC=CC=C1
C46H26N4O
null
null
29-[2-(2-phenylquinazolin-4-yl)phenyl]-3-oxa-1,29-diazaoctacyclo[13.12.1.1¹⁴,¹⁷.0²,¹⁰.0⁴,⁹.0¹¹,²⁸.0¹⁶,²¹.0²²,²⁷]nonacosa-2(10),4,6,8,11(28),12,14,16,18,20,22,24,26-tridecaene
null
null
null
InChI=1S/C58H96N12O12/c1-8-35(5)47(68-52(75)43(23-15-18-30-61)63-50(73)41(62)21-13-16-28-59)56(79)70-49(37(7)71)57(80)67-45(32-38-19-11-10-12-20-38)54(77)65-44(31-34(3)4)53(76)64-42(22-14-17-29-60)51(74)66-46(33-39-24-26-40(72)27-25-39)55(78)69-48(58(81)82)36(6)9-2/h10-12,19-20,24-27,34-37,41-49,71-72H,8-9,13-18,21-23,...
BSBUZANRPSKLLO-KKZCSAGZSA-N
CC[C@H](C)[C@H](NC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)CCCCN)[C@@H](C)CC)[C@@H](C)O)C(O)=O
C58H96N12O12
null
null
(2S,3S)-2-[(2S)-2-[(2S)-6-amino-2-[(2S)-2-[(2S)-2-[(2S,3R)-2-[(2S,3S)-2-[(2S)-6-amino-2-[(2S)-2,6-diaminohexanamido]hexanamido]-3-methylpentanamido]-3-hydroxybutanamido]-3-phenylpropanamido]-4-methylpentanamido]hexanamido]-3-(4-hydroxyphenyl)propanamido]-3-methylpentanoic acid
null
null
null
InChI=1S/C24H30N8O2S/c1-7-16-11-10-12-20(32-24(33)30(5)28-29-32)17(16)14-34-21-13-25-23(15(4)26-21)31-19(9-3)22(35-6)18(8-2)27-31/h10-13H,7-9,14H2,1-6H3
BSBXBZXSERNFHF-UHFFFAOYSA-N
CCC1=NN(C(CC)=C1SC)C1=NC=C(OCC2=C(C=CC=C2CC)N2N=NN(C)C2=O)N=C1C
C24H30N8O2S
null
null
1-{2-[({5-[3,5-diethyl-4-(methylsulfanyl)-1H-pyrazol-1-yl]-6-methylpyrazin-2-yl}oxy)methyl]-3-ethylphenyl}-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C27H30N6O5S2/c1-3-38-26(35)22-15-21(16-28)24(30-23(22)17-39-27-29-11-14-32(27)2)33-12-9-20(10-13-33)25(34)31-40(36,37)18-19-7-5-4-6-8-19/h4-8,11,14-15,20H,3,9-10,12-13,17-18H2,1-2H3,(H,31,34)
BSBYXNGIHSFFFZ-UHFFFAOYSA-N
CCOC(=O)C1=C(N=C(C(=C1)C#N)N2CCC(CC2)C(=O)NS(=O)(=O)CC3=CC=CC=C3)CSC4=NC=CN4C
C27H30N6O5S2
CCOC(=O)C1=C(N=C(C(=C1)C#N)N2CCC(CC2)C(=O)NS(=O)(=O)CC3=CC=CC=C3)CSC4=NC=CN4C
ethyl 6-[4-(benzylsulfonylcarbamoyl)piperidin-1-yl]-5-cyano-2-[(1-methylimidazol-2-yl)sulfanylmethyl]pyridine-3-carboxylate
ethyl 5-cyano-2-{[(1-methyl-1H-imidazol-2-yl)sulfanyl]methyl}-6-[4-(phenylmethanesulfonylcarbamoyl)piperidin-1-yl]pyridine-3-carboxylate
{"alternativeParents":["CHEMONTID:0002312","CHEMONTID:0003972","CHEMONTID:0001227","CHEMONTID:0003901","CHEMONTID:0003863","CHEMONTID:0000283","CHEMONTID:0002279","CHEMONTID:0002311","CHEMONTID:0003886","CHEMONTID:0000270","CHEMONTID:0003137","CHEMONTID:0004144","CHEMONTID:0001238","CHEMONTID:0000362","CHEMONTID:000413...
{"us":1,"wo":1}
null
InChI=1S/C12H15FN4OS/c1-7-4-17(12(2,3)11(18)15-14)16-10(7)8-5-19-6-9(8)13/h4-6H,14H2,1-3H3,(H,15,18)
BSCBLAXNHQMMOD-UHFFFAOYSA-N
CC1=CN(N=C1C1=CSC=C1F)C(C)(C)C(=O)NN
C12H15FN4OS
null
null
2-[3-(4-fluorothiophen-3-yl)-4-methyl-1H-pyrazol-1-yl]-2-methylpropanehydrazide
null
null
null
InChI=1S/C31H29Br/c1-29(2)22-14-12-19(32)15-25(22)31(5,6)27-17-24-21(16-26(27)29)28-20-10-8-7-9-18(20)11-13-23(28)30(24,3)4/h7-17H,1-6H3
BSCCUIICQCXQOJ-UHFFFAOYSA-N
CC1(C)C2=CC=C3C=CC=CC3=C2C2=CC3=C(C=C12)C(C)(C)C1=CC(Br)=CC=C1C3(C)C
C31H29Br
null
null
7-bromo-4,4,11,11,25,25-hexamethylhexacyclo[12.11.0.0³,¹².0⁵,¹⁰.0¹⁵,²⁴.0¹⁶,²¹]pentacosa-1,3(12),5,7,9,13,15,17,19,21,23-undecaene
null
null
null
InChI=1S/C4H9N3O/c1-2-8-4-3-5-7-6-4/h3,5-7H,2H2,1H3
BSCFLOHIVWTHOJ-UHFFFAOYSA-N
CCOC1=CNNN1
C4H9N3O
CCOC1=CNNN1
4-ethoxy-2,3-dihydro-1H-triazole
4-ethoxy-2,3-dihydro-1H-1,2,3-triazole
null
null
null
InChI=1S/C24H20N4O2/c1-30-27-15-20-18-5-4-6-19-23(18)28(14-13-26-24(19)29)22(20)17-10-8-16(9-11-17)21-7-2-3-12-25-21/h2-12,15H,13-14H2,1H3,(H,26,29)
BSCGEOCKNXKKJD-UHFFFAOYSA-N
CON=CC1=C(N2CCNC(=O)C3=C2C1=CC=C3)C1=CC=C(C=C1)C1=CC=CC=N1
C24H20N4O2
null
null
3-[(methoxyimino)methyl]-2-[4-(pyridin-2-yl)phenyl]-1,10-diazatricyclo[6.4.1.0⁴,¹³]trideca-2,4,6,8(13)-tetraen-9-one
null
null
null
InChI=1S/C16H17NO/c1-13-6-5-7-14(10-13)16-11-18-12-17(16)15-8-3-2-4-9-15/h2-10,16H,11-12H2,1H3
BSCIHMGVQAHJJJ-UHFFFAOYSA-N
CC1=CC=CC(=C1)C1COCN1C1=CC=CC=C1
C16H17NO
null
null
4-(3-methylphenyl)-3-phenyl-1,3-oxazolidine
null
null
null
InChI=1S/C21H29BrN2O7/c22-8-7-14-12-24(21(26)23-20(14)25)17-11-15(31-19-6-2-4-10-28-19)16(30-17)13-29-18-5-1-3-9-27-18/h7-8,12,15-19H,1-6,9-11,13H2,(H,23,25,26)/b8-7+/t15-,16+,17+,18?,19?/m0/s1
BSCKKQBLSJNALC-XUSVKXJWSA-N
Br\C=C\C1=CN([C@H]2C[C@H](OC3CCCCO3)[C@@H](COC3CCCCO3)O2)C(=O)NC1=O
C21H29BrN2O7
BrC=CC1=CN(C2CC(OC3CCCCO3)C(COC3CCCCO3)O2)C(=O)NC1=O
null
5-[(E)-2-bromoethenyl]-1-[(2R,4S,5R)-4-(oxan-2-yloxy)-5-[(oxan-2-yloxy)methyl]oxolan-2-yl]-1,2,3,4-tetrahydropyrimidine-2,4-dione
null
null
null
InChI=1S/C145H195N43O47/c1-69(2)119(142(232)185-104(57-112(153)201)139(229)178-97(50-77-23-33-85(195)34-24-77)134(224)184-105(58-118(209)210)140(230)179-96(49-76-21-31-84(194)32-22-76)133(223)182-101(54-109(150)198)124(214)161-62-113(202)167-87(13-8-9-43-146)127(217)171-90(35-39-107(148)196)129(219)177-94(47-74-17-27-8...
BSCLFFIFNNEAFC-MRSUUJSYSA-N
CC(C)[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)CNC(=O)[C@H](CCC(O)=O)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CC1=CN=CN1)NC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CC1=CN=CN1)NC(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC1=CN=CN1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](N)CC1=CC=C...
C145H195N43O47
null
null
(4S)-4-{[(1S)-1-{[(1S,2R)-1-{[(1S)-1-[({[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-1-[({[(1S)-5-amino-1-{[(1S)-3-carbamoyl-1-{[(1S)-1-{[(1S)-3-carbamoyl-1-carboxypropyl]carbamoyl}-2-(4-hydroxyphenyl)ethyl]carbamoyl}propyl]carbamoyl}pentyl]carbamoyl}methyl)carbamoyl]-2-carbamoylethyl]carbamoyl}...
null
null
null
InChI=1S/C50H73N11O13/c1-26(2)17-35(57-49(72)42(29(7)63)61-43(66)34(51)24-62)44(67)53-23-40(65)55-37(19-30-11-9-8-10-12-30)46(69)56-38(21-32-22-52-25-54-32)47(70)60-41(28(5)6)48(71)58-36(18-27(3)4)45(68)59-39(50(73)74)20-31-13-15-33(64)16-14-31/h8-16,22,25-29,34-39,41-42,62-64H,17-21,23-24,51H2,1-7H3,(H,52,54)(H,53,67)...
BSCOMSNLLOXSMF-OEPZRFFASA-N
CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@@H](N)CO)[C@@H](C)O)C(=O)NCC(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CC1=CN=CN1)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(O)=O
C50H73N11O13
null
null
(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-{2-[(2S)-2-[(2S,3R)-2-[(2S)-2-amino-3-hydroxypropanamido]-3-hydroxybutanamido]-4-methylpentanamido]acetamido}-3-phenylpropanamido]-3-(1H-imidazol-5-yl)propanamido]-3-methylbutanamido]-4-methylpentanamido]-3-(4-hydroxyphenyl)propanoic acid
null
null
null
InChI=1S/C14H12Cl2O2/c15-13-9(4-5-11(17)14(13)16)10-6-12(18)8-3-1-2-7(8)10/h4-8,17H,1-3H2
BSDCPKHGIHEEKL-UHFFFAOYSA-N
C1CC2C(C1)C(=O)C=C2C3=C(C(=C(C=C3)O)Cl)Cl
C14H12Cl2O2
C1CC2C(C1)C(=O)C=C2C3=C(C(=C(C=C3)O)Cl)Cl
3-(2,3-dichloro-4-hydroxyphenyl)-4,5,6,6a-tetrahydro-3aH-pentalen-1-one
3-(2,3-dichloro-4-hydroxyphenyl)-1,3a,4,5,6,6a-hexahydropentalen-1-one
null
{"ep":1,"us":1,"wo":1}
null
InChI=1S/C18H19N5OS/c1-12-6-5-7-20-15(12)16-13(8-19)10-23(22-16)18(2,3)17-21-9-14(25-17)11-24-4/h5-7,9-10H,11H2,1-4H3
BSDDWNJCXMWIHW-UHFFFAOYSA-N
COCC1=CN=C(S1)C(C)(C)N1C=C(C#N)C(=N1)C1=C(C)C=CC=N1
C18H19N5OS
null
null
1-{2-[5-(methoxymethyl)-1,3-thiazol-2-yl]propan-2-yl}-3-(3-methylpyridin-2-yl)-1H-pyrazole-4-carbonitrile
null
null
null
InChI=1S/C21H21Br2NS2/c1-15-7-5-11-18(15)26-20(24-16-8-3-2-4-9-16)13-14-25-19-12-6-10-17(22)21(19)23/h2-4,6,8-10,12-15,18H,5,7,11H2,1H3/b14-13+,24-20?
BSDFFCQMVWOYRL-NATAMADSSA-N
CC1CCCC1SC(\C=C\SC1=C(Br)C(Br)=CC=C1)=NC1=CC=CC=C1
C21H21Br2NS2
null
null
(2E)-3-[(2,3-dibromophenyl)sulfanyl]-1-[(2-methylcyclopentyl)sulfanyl]-N-phenylprop-2-en-1-imine
null
null
null
InChI=1S/C24H39NO4/c1-15(26)25-14-24(28)12-9-21-19-6-5-17-13-18(29-16(2)27)7-10-22(17,3)20(19)8-11-23(21,24)4/h17-21,28H,5-14H2,1-4H3,(H,25,26)/t17-,18-,19-,20+,21+,22+,23+,24+/m1/s1
BSDGHWXRJOGHRM-JXLLUABZSA-N
CC(=O)NC[C@]1(CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@H](C4)OC(=O)C)C)C)O
C24H39NO4
CC(=O)NCC1(CCC2C1(CCC3C2CCC4C3(CCC(C4)OC(=O)C)C)C)O
[(3R,5R,8R,9S,10S,13S,14S,17R)-17-(acetamidomethyl)-17-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
(1R,3aS,3bR,5aR,7R,9aS,9bS,11aS)-1-(acetamidomethyl)-1-hydroxy-9a,11a-dimethyl-hexadecahydro-1H-cyclopenta[a]phenanthren-7-yl acetate
null
{"us":1,"wo":1}
null
InChI=1S/C17H24N2O2/c1-13(2)11-16-17(21)18(9-10-19(16)14(3)20)12-15-7-5-4-6-8-15/h4-8,13,16H,9-12H2,1-3H3/t16-/m0/s1
BSDHRKYEJCTNAS-INIZCTEOSA-N
CC(C)C[C@@H]1N(CCN(CC2=CC=CC=C2)C1=O)C(C)=O
C17H24N2O2
CC(C)CC1N(CCN(CC2=CC=CC=C2)C1=O)C(C)=O
(3S)-4-acetyl-1-benzyl-3-(2-methylpropyl)piperazin-2-one
(3S)-4-acetyl-1-benzyl-3-(2-methylpropyl)piperazin-2-one
{"alternativeParents":["CHEMONTID:0003357","CHEMONTID:0002279","CHEMONTID:0001664","CHEMONTID:0003922","CHEMONTID:0000160","CHEMONTID:0004139","CHEMONTID:0000278","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0001831"],"directParent":"CHEMONTID:0000060","intermediateNodes":["CHEMONTID:0000347"],"kingdom":"CHEMONTI...
null
null
InChI=1S/C25H21N7O2/c1-31-25(33)32(30-29-31)22-6-2-5-19(16-7-8-16)20(22)15-34-23-11-13-27-24(28-23)18-9-10-21-17(14-18)4-3-12-26-21/h2-6,9-14,16H,7-8,15H2,1H3
BSDIOSBZHFTELL-UHFFFAOYSA-N
CN1N=NN(C1=O)C1=C(COC2=NC(=NC=C2)C2=CC3=C(C=C2)N=CC=C3)C(=CC=C1)C1CC1
C25H21N7O2
null
null
1-[3-cyclopropyl-2-({[2-(quinolin-6-yl)pyrimidin-4-yl]oxy}methyl)phenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C31H32BrFN2O5/c1-3-4-13-35(22-10-11-25(33)24(32)15-22)28(36)17-34-16-23(21-9-12-26-27(14-21)40-18-39-26)29(31(37)38)30(34)20-7-5-19(2)6-8-20/h5-12,14-15,23,29-30H,3-4,13,16-18H2,1-2H3,(H,37,38)/t23-,29-,30+/m1/s1
BSDLZKFURRBVMW-NWSMARCJSA-N
CCCCN(C(=O)CN1C[C@@H]([C@H]([C@@H]1C1=CC=C(C)C=C1)C(O)=O)C1=CC=C2OCOC2=C1)C1=CC(Br)=C(F)C=C1
C31H32BrFN2O5
null
null
(2R,3R,4S)-4-(2H-1,3-benzodioxol-5-yl)-1-{[(3-bromo-4-fluorophenyl)(butyl)carbamoyl]methyl}-2-(4-methylphenyl)pyrrolidine-3-carboxylic acid
null
null
null
InChI=1S/C34H40N4O4/c1-25(33(39)40)38-19-17-34(18-20-38,41-24-27-11-7-4-8-12-27)22-30-21-31(36-42-30)28-13-15-29(16-14-28)32(35)37(2)23-26-9-5-3-6-10-26/h3-16,25,30,35H,17-24H2,1-2H3,(H,39,40)
BSDOBPVZXRPUSL-UHFFFAOYSA-N
CC(N1CCC(CC2CC(=NO2)C2=CC=C(C=C2)C(=N)N(C)CC2=CC=CC=C2)(CC1)OCC1=CC=CC=C1)C(O)=O
C34H40N4O4
null
null
2-[4-({3-[4-(N-benzyl-N-methylcarbamimidoyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl}methyl)-4-(benzyloxy)piperidin-1-yl]propanoic acid
null
null
null
InChI=1S/C34H26F4Si.2Cl.Zr/c1-19-17-25-21(31-27(35)13-7-14-28(31)36)9-5-11-23(25)33(19)39(3,4)34-20(2)18-26-22(10-6-12-24(26)34)32-29(37)15-8-16-30(32)38;;;/h5-18H,1-4H3;;;/q-2;2*-1;+4
BSDOJSUBBVROOB-UHFFFAOYSA-N
C1=[C]23[C]4(=C(C5=C(C=CC=C5F)F)C=C1)[CH]1=[C]5([Zr+4]24112467([C]89=C(C%10=C(C=CC=C%10F)F)C=CC=[C]18[C-]2([C]4(=[CH]69)C)[Si](C)(C)[C-]357)([Cl-])[Cl-])C |c:6,8,13,26,28,33,t:4,24,(3.04,13.24,;3.51,11.97,;5.39,11.63,;6.12,12.92,;6.6,12.92,;7.05,12.66,;7.5,12.92,;7.5,13.44,;7.05,13.7,;6.6,13.44,;6.18,13.68,;7.05,12.18,...
C34H26Cl2F4SiZr
null
null
null
null
null
null
InChI=1S/C27H21ClN4O5S/c1-38(35)17-7-5-16(6-8-17)32-25-18(24(31-32)26(29)33)9-3-14-2-4-15(10-19(14)25)30-27(34)20-11-22-23(12-21(20)28)37-13-36-22/h2,4-8,10-12H,3,9,13H2,1H3,(H2,29,33)(H,30,34)
BSDOVPNYNXPILM-UHFFFAOYSA-N
C[S](=O)C1=CC=C(C=C1)N1N=C(C(N)=O)C2=C1C1=CC(NC(=O)C3=C(Cl)C=C4OCOC4=C3)=CC=C1CC2
C27H21ClN4O5S
C[S+]([O-])c1ccc(-n2nc(C(N)=O)c3c2-c2cc(NC(=O)c4cc5c(cc4Cl)OCO5)ccc2CC3)cc1
8-[(6-chloro-1,3-benzodioxole-5-carbonyl)amino]-1-(4-methylsulfinylphenyl)-4,5-dihydrobenzo[g]indazole-3-carboxamide
8-(6-chloro-2H-1,3-benzodioxole-5-amido)-1-(4-methanesulfinylphenyl)-1H,4H,5H-benzo[g]indazole-3-carboxamide
{"intermediateNodes":[],"alternativeParents":["CHEMONTID:0003098","CHEMONTID:0000023","CHEMONTID:0000296","CHEMONTID:0004632","CHEMONTID:0004817","CHEMONTID:0004207","CHEMONTID:0001030","CHEMONTID:0003888","CHEMONTID:0004144","CHEMONTID:0000491","CHEMONTID:0001663","CHEMONTID:0001662","CHEMONTID:0004140","CHEMONTID:000...
{"wo":1,"ca":1,"us":3}
null
InChI=1S/C10H9FN4S2/c1-6-14-15-10(17-6)13-9(16)12-8-5-3-2-4-7(8)11/h2-5H,1H3,(H2,12,13,15,16)
BSDPWTWDDZMJAB-UHFFFAOYSA-N
CC1=NN=C(NC(=S)NC2=C(F)C=CC=C2)S1
C10H9FN4S2
null
null
1-(2-fluorophenyl)-3-(5-methyl-1,3,4-thiadiazol-2-yl)thiourea
null
null
null
InChI=1S/C52H76F15N15O14/c1-26(2)34(41(91)75-25-33(83)84)81-39(89)30(16-6-10-22-73-45(95)51(62,63)64)78-38(88)31(17-11-23-74-47(68)69)79-36(86)28(14-4-8-20-71-43(93)49(56,57)58)76-35(85)27(13-3-7-19-70-42(92)48(53,54)55)77-37(87)29(15-5-9-21-72-44(94)50(59,60)61)80-40(90)32-18-12-24-82(32)46(96)52(65,66)67/h26-32,34H,3...
BSDUCVPNWSBCKQ-SLJYAKFTSA-N
CC(C)[C@H](NC(=O)[C@H](CCCCNC(=O)C(F)(F)F)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCCNC(=O)C(F)(F)F)NC(=O)[C@H](CCCCNC(=O)C(F)(F)F)NC(=O)[C@H](CCCCNC(=O)C(F)(F)F)NC(=O)[C@@H]1CCCN1C(=O)C(F)(F)F)C(=O)NCC(O)=O
C52H76F15N15O14
null
null
2-[(2S)-2-[(2S)-2-[(2S)-5-carbamimidamido-2-[(2S)-2-[(2S)-2-[(2S)-2-{[(2S)-1-(2,2,2-trifluoroacetyl)pyrrolidin-2-yl]formamido}-6-(2,2,2-trifluoroacetamido)hexanamido]-6-(2,2,2-trifluoroacetamido)hexanamido]-6-(2,2,2-trifluoroacetamido)hexanamido]pentanamido]-6-(2,2,2-trifluoroacetamido)hexanamido]-3-methylbutanamido]ac...
null
null
null
InChI=1S/C64H94N18O20/c1-4-33(2)53(67)61(98)75-39(13-7-8-22-65)56(93)74-40(16-19-48(66)84)57(94)77-42(18-21-52(89)90)63(100)82-24-10-15-47(82)60(97)80-45(31-83)58(95)78-43(25-35-27-69-38-12-6-5-11-37(35)38)55(92)71-29-49(85)70-30-50(86)73-34(3)54(91)76-41(17-20-51(87)88)62(99)81-23-9-14-46(81)59(96)79-44(64(101)102)26-...
BSDZAJFYXICXOU-WQQWLVGGSA-N
CC[C@H](C)[C@H](N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)N[C@@H](CC1=CNC2=CC=CC=C12)C(=O)NCC(=O)NCC(=O)N[C@@H](C)C(=O)N[C@@H](CCC(O)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC1=CN=CN1)C(O)=O
C64H94N18O20
null
null
(4S)-4-[(2S)-2-(2-{2-[(2S)-2-[(2S)-2-{[(2S)-1-[(2S)-2-[(2S)-2-[(2S)-6-amino-2-[(2S,3S)-2-amino-3-methylpentanamido]hexanamido]-4-carbamoylbutanamido]-4-carboxybutanoyl]pyrrolidin-2-yl]formamido}-3-hydroxypropanamido]-3-(1H-indol-3-yl)propanamido]acetamido}acetamido)propanamido]-5-[(2S)-2-{[(1S)-1-carboxy-2-(1H-imidazol...
null
null
null
InChI=1S/C24H31NO4/c1-2-3-4-5-6-10-17-25-22(24(27)28)18-23(26)19-13-15-21(16-14-19)29-20-11-8-7-9-12-20/h7-9,11-16,22,25H,2-6,10,17-18H2,1H3,(H,27,28)
BSECOOXFHNBDFR-UHFFFAOYSA-N
CCCCCCCCNC(CC(=O)C1=CC=C(C=C1)OC2=CC=CC=C2)C(=O)O
C24H31NO4
CCCCCCCCNC(CC(=O)C1=CC=C(C=C1)OC2=CC=CC=C2)C(=O)O
2-(octylamino)-4-oxo-4-(4-phenoxyphenyl)butanoic acid
2-(octylamino)-4-oxo-4-(4-phenoxyphenyl)butanoic acid
null
null
null
InChI=1S/C20H21ClN2O2/c1-3-9-25-20(24)11-17(19-8-7-16(21)13-23-19)18(12-22)15-6-4-5-14(2)10-15/h4-8,10,13,17-18H,3,9,11H2,1-2H3/t17-,18-/m0/s1
BSEFTGXSCAAXSP-ROUUACIJSA-N
CCCOC(=O)C[C@@H]([C@@H](C#N)C1=CC(C)=CC=C1)C1=CC=C(Cl)C=N1
C20H21ClN2O2
null
null
propyl (3S,4R)-3-(5-chloropyridin-2-yl)-4-cyano-4-(3-methylphenyl)butanoate
null
null
null
InChI=1S/C16H10F3N3OS/c1-8-20-7-13(24-8)9-4-11(15(19)12(18)5-9)16(23)22-14-3-2-10(17)6-21-14/h2-7H,1H3,(H,21,22,23)
BSEFYQQLDUWVNO-UHFFFAOYSA-N
CC1=NC=C(S1)C2=CC(=C(C(=C2)F)F)C(=O)NC3=NC=C(C=C3)F
C16H10F3N3OS
CC1=NC=C(S1)C2=CC(=C(C(=C2)F)F)C(=O)NC3=NC=C(C=C3)F
2,3-difluoro-N-(5-fluoropyridin-2-yl)-5-(2-methyl-1,3-thiazol-5-yl)benzamide
2,3-difluoro-N-(5-fluoropyridin-2-yl)-5-(2-methyl-1,3-thiazol-5-yl)benzamide
null
null
null
InChI=1S/C21H20N6O/c1-21(2)11-27-19(24-12-25-27)18-17(21)15-9-13(6-7-16(15)26-18)20(28)23-10-14-5-3-4-8-22-14/h3-9,12,26H,10-11H2,1-2H3,(H,23,28)
BSEGRDSHPCXMDS-UHFFFAOYSA-N
CC1(C)CN2N=CN=C2C2=C1C1=CC(=CC=C1N2)C(=O)NCC1=CC=CC=N1
C21H20N6O
null
null
8,8-dimethyl-N-[(pyridin-2-yl)methyl]-3,5,6,16-tetraazatetracyclo[7.7.0.0²,⁶.0¹⁰,¹⁵]hexadeca-1(9),2,4,10,12,14-hexaene-12-carboxamide
null
null
null
InChI=1S/C12H18O/c1-4-6-11(13)12-9(2)7-5-8-10(12)3/h5,7-8,11,13H,4,6H2,1-3H3/t11-/m0/s1
BSEILGMNSPAUGM-NSHDSACASA-N
CCC[C@H](O)C1=C(C)C=CC=C1C
C12H18O
CCCC(O)C1=C(C)C=CC=C1C
(1S)-1-(2,6-dimethylphenyl)butan-1-ol
(1S)-1-(2,6-dimethylphenyl)butan-1-ol
{"alternativeParents":["CHEMONTID:0001661","CHEMONTID:0004150","CHEMONTID:0003073"],"directParent":"CHEMONTID:0004209","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecularFramework":"Aromatic homomonocyclic compounds","subclass":"CHEMONTID:0004208","substituents":["M-xylene","Secondary alcohol","Organic oxyg...
null
null
InChI=1S/C18H18FN5O/c1-25-23-18-20-10-9-14(21-18)16-15-4-2-3-11-24(15)22-17(16)12-5-7-13(19)8-6-12/h5-10H,2-4,11H2,1H3,(H,20,21,23)
BSEIRDPVZOGNFT-UHFFFAOYSA-N
CON=C1NC(=CC=N1)C1=C2CCCCN2N=C1C1=CC=C(F)C=C1
C18H18FN5O
null
null
6-[2-(4-fluorophenyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyridin-3-yl]-N-methoxy-1,2-dihydropyrimidin-2-imine
null
null
null
InChI=1S/C23H19ClF3N5O6S3/c1-3-39-20(35)21(37-15(34)7-6-13-5-4-8-40-13)38-22(36)30-18-16(11(2)33)19(41-28)31-32(18)17-14(24)9-12(10-29-17)23(25,26)27/h4-10,21H,3,28H2,1-2H3,(H,30,36)
BSEJBKDIIQAQAG-UHFFFAOYSA-N
CCSC(=O)C(OC(=O)NC1=C(C(C)=O)C(SN)=NN1C1=C(Cl)C=C(C=N1)C(F)(F)F)OC(=O)C=CC1=CC=CS1
C23H19ClF3N5O6S3
null
null
1-({[4-acetyl-3-(aminosulfanyl)-1-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]-1H-pyrazol-5-yl]carbamoyl}oxy)-2-(ethylsulfanyl)-2-oxoethyl 3-(thiophen-2-yl)prop-2-enoate
null
null
null
InChI=1S/C22H27FN4/c1-16(27-13-12-24-15-27)21(25-26(5)18-7-8-18)19-9-6-17(14-20(19)23)10-11-22(2,3)4/h6,9,12-16,18H,7-8H2,1-5H3
BSEJHDFZYNNMKH-UHFFFAOYSA-N
CC(N1C=CN=C1)C(=NN(C)C1CC1)C1=C(F)C=C(C=C1)C#CC(C)(C)C
C22H27FN4
null
null
1-[1-(2-cyclopropyl-2-methylhydrazin-1-ylidene)-1-[4-(3,3-dimethylbut-1-yn-1-yl)-2-fluorophenyl]propan-2-yl]-1H-imidazole
null
null
null
InChI=1S/C16H17F5N2S2/c1-5-12-7-6-11(10-22-12)14(2,13(24)23(3)4)25-9-8-15(17,18)16(19,20)21/h1,6-7,10H,8-9H2,2-4H3
BSELYVXYLSSTRQ-UHFFFAOYSA-N
CN(C)C(=S)C(C)(SCCC(F)(F)C(F)(F)F)C1=CN=C(C=C1)C#C
C16H17F5N2S2
null
null
2-(6-ethynylpyridin-3-yl)-N,N-dimethyl-2-[(3,3,4,4,4-pentafluorobutyl)sulfanyl]propanethioamide
null
null
null
InChI=1S/C22H17NO2S/c24-23(25)22-16-19(7-6-18-10-14-21(26)15-11-18)9-13-20(22)12-8-17-4-2-1-3-5-17/h1-16,26H
BSEPVYMNUFYNKX-UHFFFAOYSA-N
SC1=CC=C(C=CC2=CC(=C(C=CC3=CC=CC=C3)C=C2)[N](=O)=O)C=C1
C22H17NO2S
null
null
4-{2-[3-nitro-4-(2-phenylethenyl)phenyl]ethenyl}benzene-1-thiol
null
null
null
InChI=1S/C14H2ClF9O2/c15-4-9(20)5(16)2(6(17)10(4)21)1(14(25)26)3-7(18)11(22)13(24)12(23)8(3)19/h1H,(H,25,26)
BSESTYCRUBATIL-UHFFFAOYSA-N
OC(=O)C(C1=C(F)C(F)=C(F)C(F)=C1F)C1=C(F)C(F)=C(Cl)C(F)=C1F
C14H2ClF9O2
null
null
2-(4-chloro-2,3,5,6-tetrafluorophenyl)-2-(2,3,4,5,6-pentafluorophenyl)acetic acid
null
null
null
InChI=1S/C15H16Cl2N2O6/c16-9-1-2-13(12(17)3-9)24-7-10-4-14(22)18-15(23)19(10)8-25-11(5-20)6-21/h1-4,11,20-21H,5-8H2,(H,18,22,23)
BSFCVUKXASVBOR-UHFFFAOYSA-N
OCC(CO)OCN1C(=O)NC(=O)C=C1COC1=C(Cl)C=C(Cl)C=C1
C15H16Cl2N2O6
null
null
6-[(2,4-dichlorophenoxy)methyl]-1-{[(1,3-dihydroxypropan-2-yl)oxy]methyl}-1,2,3,4-tetrahydropyrimidine-2,4-dione
null
null
null
InChI=1S/C26H31Cl2N3O3/c27-21-8-5-19(23(28)14-21)13-17-11-12-31(15-17)16-20-3-1-2-4-24(20)30-26(34)29-22-9-6-18(7-10-22)25(32)33/h5-10,14,17,20,24H,1-4,11-13,15-16H2,(H,32,33)(H2,29,30,34)/t17?,20-,24+/m1/s1
BSFGGCCRKKJSLU-MDTUAIDCSA-N
OC(=O)C1=CC=C(NC(=O)N[C@H]2CCCC[C@@H]2CN2CCC(CC3=C(Cl)C=C(Cl)C=C3)C2)C=C1
C26H31Cl2N3O3
null
null
4-({[(1S,2R)-2-({3-[(2,4-dichlorophenyl)methyl]pyrrolidin-1-yl}methyl)cyclohexyl]carbamoyl}amino)benzoic acid
null
null
null
InChI=1S/C18H13Br2ClF2N2O2/c19-12-3-1-10(2-4-12)13(6-17(26)27-9-16(22)23)14(7-24)11-5-15(20)18(21)25-8-11/h1-5,8,13-14,16H,6,9H2/t13-,14-/m1/s1
BSFJMLGTBMHZLN-ZCWZLOQUSA-N
FC(F)COC(=O)C[C@@H]([C@H](C#N)C1=CN=C(Cl)C(Br)=C1)C1=CC=C(Br)C=C1
C18H13Br2ClF2N2O2
FC(F)COC(=O)CC(C(C#N)C1=CN=C(Cl)C(Br)=C1)C1=CC=C(Br)C=C1
null
2,2-difluoroethyl (3S,4S)-4-(5-bromo-6-chloropyridin-3-yl)-3-(4-bromophenyl)-4-cyanobutanoate
null
null
null
InChI=1S/C63H45N5/c1-62(2)49-25-14-11-22-42(49)44-32-30-40(35-51(44)62)61-65-59(38-18-7-5-8-19-38)64-60(66-61)39-31-33-54-48(34-39)58-55(67(54)41-20-9-6-10-21-41)28-17-29-56(58)68-53-27-16-13-24-45(53)47-36-46-43-23-12-15-26-50(43)63(3,4)52(46)37-57(47)68/h5-37H,1-4H3
BSFMLQDRZWNZEO-UHFFFAOYSA-N
CC1(C)C2=CC=CC=C2C2=CC3=C(C=C12)N(C1=CC=CC=C31)C1=C2C(=CC=C1)N(C1=CC=C(C=C21)C1=NC(=NC(=N1)C1=CC=C2C3=CC=CC=C3C(C)(C)C2=C1)C1=CC=CC=C1)C1=CC=CC=C1
C63H45N5
null
null
5-{7,7-dimethyl-5H,7H-indeno[2,1-b]carbazol-5-yl}-3-[4-(9,9-dimethyl-9H-fluoren-2-yl)-6-phenyl-1,3,5-triazin-2-yl]-9-phenyl-9H-carbazole
null
null
null
InChI=1S/C23H21NO2S/c1-3-26-23(25)22(16-9-5-4-6-10-16)17-13-14-19-21(15-17)27-20-12-8-7-11-18(20)24(19)2/h4-15,22H,3H2,1-2H3
BSFMRTLFIVEPPZ-UHFFFAOYSA-N
CCOC(=O)C(C1=CC=CC=C1)C1=CC=C2N(C)C3=CC=CC=C3SC2=C1
C23H21NO2S
null
null
ethyl 2-(10-methyl-10H-phenothiazin-3-yl)-2-phenylacetate
null
null
null
InChI=1S/C16H16FNO2/c1-20-16-8-4-14(5-9-16)12-18(19)11-10-13-2-6-15(17)7-3-13/h2-9,12H,10-11H2,1H3
BSFPKGWCRYWHDZ-UHFFFAOYSA-N
COC1=CC=C(C=[N](=O)CCC2=CC=C(F)C=C2)C=C1
C16H16FNO2
null
null
N-[2-(4-fluorophenyl)ethyl]-1-(4-methoxyphenyl)methanimine oxide
null
null
null
InChI=1S/C30H22N4O2/c1-2-24-26(21-7-4-3-5-8-21)30(22-12-10-20(19-31)11-13-22)29(35,28-25(36-30)9-6-16-33-28)27(24)34-23-14-17-32-18-15-23/h1,3-18,24,26-27,35H,(H,32,34)/t24-,26-,27+,29-,30+/m1/s1
BSFRVGXAEPIESS-ODIXCRCYSA-N
O[C@@]12[C@@H](NC3=CC=NC=C3)[C@H](C#C)[C@@H](C3=CC=CC=C3)[C@@]1(OC1=CC=CN=C21)C1=CC=C(C=C1)C#N
C30H22N4O2
OC12C(NC3=CC=NC=C3)C(C#C)C(C3=CC=CC=C3)C1(OC1=CC=CN=C21)C1=CC=C(C=C1)C#N
null
4-[(2R,3S,4S,5S,6R)-4-ethynyl-2-hydroxy-5-phenyl-3-[(pyridin-4-yl)amino]-7-oxa-12-azatricyclo[6.4.0.0²,⁶]dodeca-1(12),8,10-trien-6-yl]benzonitrile
null
null
null
InChI=1S/C19H17F5N8O3/c1-10-5-4-6-13(32-18(33)31(2)29-30-32)11(10)9-35-16(14(20)21)28-27-15(34-3)12-7-8-25-17(26-12)19(22,23)24/h4-8,14H,9H2,1-3H3
BSFWVEZXMKMACS-UHFFFAOYSA-N
COC(=NN=C(OCC1=C(C=CC=C1C)N1N=NN(C)C1=O)C(F)F)C1=NC(=NC=C1)C(F)(F)F
C19H17F5N8O3
null
null
[2-methyl-6-(4-methyl-5-oxo-4,5-dihydro-1H-1,2,3,4-tetrazol-1-yl)phenyl]methyl 2,2-difluoro-N-{methoxy[2-(trifluoromethyl)pyrimidin-4-yl]methylidene}ethanehydrazonate
null
null
null
InChI=1S/C12H12N2S/c1-3-4-9-15-12-13-10-7-5-6-8-11(10)14(12)2/h1,5-8H,4,9H2,2H3
BSFXDCFCIDHZMK-UHFFFAOYSA-N
CN1C(SCCC#C)=NC2=CC=CC=C12
C12H12N2S
null
null
2-(but-3-yn-1-ylsulfanyl)-1-methyl-1H-1,3-benzodiazole
null
null
null
InChI=1S/C18H13BrCl2F2N2O/c1-8-15(11-4-3-9(19)5-14(11)23)17(25(2)24-8)18(26)16-12(20)6-10(22)7-13(16)21/h3-7,18,26H,1-2H3
BSFXOEDDRLYBDU-UHFFFAOYSA-N
CN1N=C(C)C(=C1C(O)C1=C(Cl)C=C(F)C=C1Cl)C1=C(F)C=C(Br)C=C1
C18H13BrCl2F2N2O
null
null
[4-(4-bromo-2-fluorophenyl)-1,3-dimethyl-1H-pyrazol-5-yl](2,6-dichloro-4-fluorophenyl)methanol
null
null
null
InChI=1S/C17H22ClN7O3S/c1-5-14-19-15(22-17(20-14)28-4)21-16(24-23-11(2)3)25-29(26,27)10-12-8-6-7-9-13(12)18/h6-9H,5,10H2,1-4H3,(H2,19,20,21,22,24,25)
BSFZHBCCBANZNF-UHFFFAOYSA-N
CCC1=NC(NC(N[S](=O)(=O)CC2=C(Cl)C=CC=C2)=NN=C(C)C)=NC(OC)=N1
C17H22ClN7O3S
CCC1=NC(NC(NS(=O)(=O)CC2=C(Cl)C=CC=C2)=NN=C(C)C)=NC(OC)=N1
null
N'-[(2-chlorophenyl)methanesulfonyl]-N-(4-ethyl-6-methoxy-1,3,5-triazin-2-yl)-N''-[(propan-2-ylidene)amino]guanidine
null
null
null
InChI=1S/C20H19F2N5O3/c1-12(25-19(28)17-15(18(21)22)4-3-8-23-17)10-13-5-6-14(11-24-13)27-9-7-16(26-27)20(29)30-2/h3-9,11-12,18H,10H2,1-2H3,(H,25,28)
BSGAWEBHHMAVOP-UHFFFAOYSA-N
COC(=O)C1=NN(C=C1)C1=CN=C(CC(C)NC(=O)C2=C(C=CC=N2)C(F)F)C=C1
C20H19F2N5O3
null
null
methyl 1-[6-(2-{[3-(difluoromethyl)pyridin-2-yl]formamido}propyl)pyridin-3-yl]-1H-pyrazole-3-carboxylate
null
null
null
InChI=1S/C42H50N2O6/c1-29(2)44(30(3)4)42(46)41(45)43-37-38(35-23-21-31(5)22-24-35)50-36(28-47-25-32-15-9-6-10-16-32)39(48-26-33-17-11-7-12-18-33)40(37)49-27-34-19-13-8-14-20-34/h6-24,29-30,36-40H,25-28H2,1-5H3,(H,43,45)/t36-,37+,38+,39-,40-/m1/s1
BSGDTDOFBLKMIV-IERCXCISSA-N
CC(C)N(C(C)C)C(=O)C(=O)N[C@@H]1[C@@H](OCC2=CC=CC=C2)[C@H](OCC2=CC=CC=C2)[C@@H](COCC2=CC=CC=C2)O[C@H]1C1=CC=C(C)C=C1
C42H50N2O6
null
null
N'-[(2S,3S,4R,5S,6R)-4,5-bis(benzyloxy)-6-[(benzyloxy)methyl]-2-(4-methylphenyl)oxan-3-yl]-N,N-bis(propan-2-yl)ethanediamide
null
null
null
InChI=1S/C30H48O2/c1-19(9-12-25-27(4,5)32-25)20-13-17-30(8)22-10-11-23-26(2,3)24(31)15-16-28(23,6)21(22)14-18-29(20,30)7/h10,14,19-20,23-25,31H,9,11-13,15-18H2,1-8H3/t19-,20-,23+,24+,25?,28-,29-,30+/m1/s1
BSGGEUFUXSJIGQ-HICKBLNCSA-N
[H][C@@]1(CC[C@@]2(C)C3=CC[C@@]4([H])C(C)(C)[C@@H](O)CC[C@]4(C)C3=CC[C@]12C)[C@H](C)CCC1OC1(C)C
C30H48O2
null
null
(1R,3aR,5aR,7S,9aS,11aR)-1-[(2R)-4-(3,3-dimethyloxiran-2-yl)butan-2-yl]-3a,6,6,9a,11a-pentamethyl-1H,2H,3H,3aH,5H,5aH,6H,7H,8H,9H,9aH,11H,11aH-cyclopenta[a]phenanthren-7-ol
null
null
null
InChI=1S/C27H20F3N7O5S/c28-27(29,30)23-13-20(37(34-23)15-6-8-21-18(12-15)24(31)35-42-21)26(39)36-10-9-33-25(38)17-11-14(5-7-19(17)36)16-3-1-2-4-22(16)43(32,40)41/h1-8,11-13H,9-10H2,(H2,31,35)(H,33,38)(H2,32,40,41)
BSGHHQMWTAZNRQ-UHFFFAOYSA-N
NC1=NOC2=CC=C(C=C12)N1N=C(C=C1C(=O)N1CCNC(=O)C2=CC(=CC=C12)C1=C(C=CC=C1)[S](N)(=O)=O)C(F)(F)F
C27H20F3N7O5S
C1CN(C2=C(C=C(C=C2)C3=CC=CC=C3S(=O)(=O)N)C(=O)N1)C(=O)C4=CC(=NN4C5=CC6=C(C=C5)ON=C6N)C(F)(F)F
2-[1-[2-(3-amino-1,2-benzoxazol-5-yl)-5-(trifluoromethyl)pyrazole-3-carbonyl]-5-oxo-3,4-dihydro-2H-1,4-benzodiazepin-7-yl]benzenesulfonamide
2-{1-[1-(3-amino-1,2-benzoxazol-5-yl)-3-(trifluoromethyl)-1H-pyrazole-5-carbonyl]-5-oxo-2,3,4,5-tetrahydro-1H-1,4-benzodiazepin-7-yl}benzene-1-sulfonamide
{"alternativeParents":["CHEMONTID:0000031","CHEMONTID:0004233","CHEMONTID:0002332","CHEMONTID:0004817","CHEMONTID:0004207","CHEMONTID:0003886","CHEMONTID:0001585","CHEMONTID:0000081","CHEMONTID:0003890","CHEMONTID:0004144","CHEMONTID:0001664","CHEMONTID:0003137","CHEMONTID:0000160","CHEMONTID:0001663","CHEMONTID:000034...
{"ca":1,"de":1,"ep":1,"us":2,"wo":1}
null
InChI=1S/C14H10FNO4S/c15-14(21(19,20)13-7-2-1-3-8-13)10-11-5-4-6-12(9-11)16(17)18/h1-10H/b14-10+
BSGKNWFDDZVPHJ-GXDHUFHOSA-N
C1=CC=C(C=C1)S(=O)(=O)/C(=C/C2=CC(=CC=C2)[N+](=O)[O-])/F
C14H10FNO4S
C1=CC=C(C=C1)S(=O)(=O)C(=CC2=CC(=CC=C2)[N+](=O)[O-])F
1-[(E)-2-(benzenesulfonyl)-2-fluoroethenyl]-3-nitrobenzene
1-[(E)-2-(benzenesulfonyl)-2-fluoroethenyl]-3-nitrobenzene
{"alternativeParents":["CHEMONTID:0004233","CHEMONTID:0004612","CHEMONTID:0000505","CHEMONTID:0001168","CHEMONTID:0002861","CHEMONTID:0003633","CHEMONTID:0001508","CHEMONTID:0003906","CHEMONTID:0000278","CHEMONTID:0001517","CHEMONTID:0003865","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0003609"],"directParent":"...
null
null
InChI=1S/C19H18Cl2F2N4O2/c1-24-19(28)17(27-29-2)9-12-7-13(4-5-14(12)20)25-10-26-16-6-3-11(18(22)23)8-15(16)21/h3-8,10,18H,9H2,1-2H3,(H,24,28)(H,25,26)/b27-17+
BSGNHFUBBAALPX-WPWMEQJKSA-N
CNC(=O)C(\CC1=CC(=CC=C1Cl)N=CNC1=C(Cl)C=C(C=C1)C(F)F)=N\OC
C19H18Cl2F2N4O2
null
null
(2E)-3-{2-chloro-5-[({N-[2-chloro-4-(difluoromethyl)phenyl]amino}methylidene)amino]phenyl}-2-(methoxyimino)-N-methylpropanamide
null
null
null
InChI=1S/C24H23F2N5O3S/c1-16-29-20-7-6-17(19-13-27-24(28-14-19)30-8-10-35(32,33)11-9-30)12-21(20)31(16)15-18-4-2-3-5-22(18)34-23(25)26/h2-7,12-14,23H,8-11,15H2,1H3
BSGRCMKATDKRJE-UHFFFAOYSA-N
CC1=NC2=CC=C(C=C2N1CC1=C(OC(F)F)C=CC=C1)C1=CN=C(N=C1)N1CC[S](=O)(=O)CC1
C24H23F2N5O3S
CC1=NC2=C(N1CC3=CC=CC=C3OC(F)F)C=C(C=C2)C4=CN=C(N=C4)N5CCS(=O)(=O)CC5
4-[5-[3-[[2-(difluoromethoxy)phenyl]methyl]-2-methylbenzimidazol-5-yl]pyrimidin-2-yl]-1,4-thiazinane 1,1-dioxide
4-[5-(1-{[2-(difluoromethoxy)phenyl]methyl}-2-methyl-1H-1,3-benzodiazol-6-yl)pyrimidin-2-yl]-1λ⁶-thiomorpholine-1,1-dione
null
null
null
InChI=1S/C22H27N9O4S/c1-14-9-15(2)30(26-14)10-18(33)28-5-7-29(8-6-28)22-25-17(11-35-22)27(4)21(36)19(16(3)32)20(34)31-13-23-12-24-31/h9,11-13,19H,5-8,10H2,1-4H3
BSGXKFWAAUBAHD-UHFFFAOYSA-N
CN(C(=S)C(C(C)=O)C(=O)N1C=NC=N1)C1=COC(=N1)N1CCN(CC1)C(=O)CN1N=C(C)C=C1C
C22H27N9O4S
null
null
N-(2-{4-[2-(3,5-dimethyl-1H-pyrazol-1-yl)acetyl]piperazin-1-yl}-1,3-oxazol-4-yl)-N-methyl-3-oxo-2-(1H-1,2,4-triazole-1-carbonyl)butanethioamide
null
null
null
InChI=1S/C24H25NO3/c1-16-12-14-19(15-13-16)25-21(17-8-4-2-5-9-17)20(23(27)24(25)28)22(26)18-10-6-3-7-11-18/h3,6-7,10-15,17,21,27H,2,4-5,8-9H2,1H3
BSHADDOELXJBGE-UHFFFAOYSA-N
CC1=CC=C(C=C1)N1C(C2CCCCC2)C(C(=O)C2=CC=CC=C2)=C(O)C1=O
C24H25NO3
Cc1ccc(N2C(=O)C(O)=C(C(=O)c3ccccc3)C2C2CCCCC2)cc1
null
4-benzoyl-5-cyclohexyl-3-hydroxy-1-(4-methylphenyl)-2,5-dihydro-1H-pyrrol-2-one
null
null
null
InChI=1S/C12H10N2O5/c1-2-19-12(16)9(7-13)11(15)8-5-3-4-6-10(8)14(17)18/h3-6,9H,2H2,1H3
BSHARMMHDORSCD-UHFFFAOYSA-N
CCOC(=O)C(C#N)C(=O)C1=CC=CC=C1[N+](=O)[O-]
C12H10N2O5
CCOC(=O)C(C#N)C(=O)C1=CC=CC=C1[N+](=O)[O-]
ethyl 2-cyano-3-(2-nitrophenyl)-3-oxopropanoate
ethyl 2-cyano-3-(2-nitrophenyl)-3-oxopropanoate
{"alternativeParents":["CHEMONTID:0000036","CHEMONTID:0003671","CHEMONTID:0000321","CHEMONTID:0004612","CHEMONTID:0001114","CHEMONTID:0000324","CHEMONTID:0000133","CHEMONTID:0001238","CHEMONTID:0003633","CHEMONTID:0001508","CHEMONTID:0000362","CHEMONTID:0001137","CHEMONTID:0003865","CHEMONTID:0004150","CHEMONTID:000394...
{"us":2}
null
InChI=1S/C30H22F2N4O5S/c1-40-16-8-9-18-23(12-16)34-28(15-7-10-25-20(11-15)29(33)36-41-25)27(18)30(37)35-24-14-21(31)19(13-22(24)32)17-5-3-4-6-26(17)42(2,38)39/h3-14,34H,1-2H3,(H2,33,36)(H,35,37)
BSHDHKVPISBMGC-UHFFFAOYSA-N
COC1=CC=C2C(NC(=C2C(=O)NC2=C(F)C=C(C(F)=C2)C2=C(C=CC=C2)[S](C)(=O)=O)C2=CC=C3ON=C(N)C3=C2)=C1
C30H22F2N4O5S
COC1=CC=C2C(NC(=C2C(=O)NC2=C(F)C=C(C(F)=C2)C2=C(C=CC=C2)S(C)(=O)=O)C2=CC=C3ON=C(N)C3=C2)=C1
null
2-(3-amino-1,2-benzoxazol-5-yl)-N-{2,5-difluoro-2'-methanesulfonyl-[1,1'-biphenyl]-4-yl}-6-methoxy-1H-indole-3-carboxamide
null
null
null
InChI=1S/C41H58FN3O3/c1-36(2)17-19-41(34(47)44-21-23-45(24-22-44)35(48)43-28-10-8-9-27(42)25-28)20-18-39(6)29(30(41)26-36)11-12-32-38(5)15-14-33(46)37(3,4)31(38)13-16-40(32,39)7/h8-11,25,30-32H,12-24,26H2,1-7H3,(H,43,48)/t30-,31-,32+,38-,39+,40+,41-/m0/s1
BSHFJINBUIDUCY-RRBGEOAMSA-N
[H][C@@]12CC(C)(C)CC[C@@]1(CC[C@]1(C)C2=CC[C@]2([H])[C@@]3(C)CCC(=O)C(C)(C)[C@]3([H])CC[C@@]12C)C(=O)N1CCN(CC1)C(=O)NC1=CC(F)=CC=C1
C41H58FN3O3
[H]C12CC(C)(C)CCC1(CCC1(C)C2=CCC2([H])C3(C)CCC(=O)C(C)(C)C3([H])CCC12C)C(=O)N1CCN(CC1)C(=O)NC1=CC(F)=CC=C1
null
4-[(4aS,6aS,6bR,8aR,12aR,12bR,14bS)-2,2,6a,6b,9,9,12a-heptamethyl-10-oxo-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carbonyl]-N-(3-fluorophenyl)piperazine-1-carboxamide
null
null
null
InChI=1S/C21H17ClFNO2/c1-3-21(25)26-10-9-17(16-7-8-19(22)20(23)12-16)18(13-24)15-6-4-5-14(2)11-15/h1,4-8,11-12,17-18H,9-10H2,2H3/t17-,18-/m1/s1
BSHGQWCVTIFDNZ-QZTJIDSGSA-N
CC1=CC=CC(=C1)[C@@H](C#N)[C@H](CCOC(=O)C#C)C1=CC(F)=C(Cl)C=C1
C21H17ClFNO2
null
null
(3S,4S)-3-(4-chloro-3-fluorophenyl)-4-cyano-4-(3-methylphenyl)butyl prop-2-ynoate
null
null
null
InChI=1S/C15H12BrN5O3S2/c1-26(22,23)9-6-17-15(18-7-9)24-11-5-4-10(8-2-3-8)19-12(11)13-20-14(16)21-25-13/h4-8H,2-3H2,1H3
BSHHBESRBKEJSB-UHFFFAOYSA-N
C[S](=O)(=O)C1=CN=C(OC2=C(N=C(C=C2)C2CC2)C2=NC(Br)=NS2)N=C1
C15H12BrN5O3S2
CS(=O)(=O)C1=CN=C(OC2=C(N=C(C=C2)C2CC2)C2=NC(Br)=NS2)N=C1
null
2-{[2-(3-bromo-1,2,4-thiadiazol-5-yl)-6-cyclopropylpyridin-3-yl]oxy}-5-methanesulfonylpyrimidine
null
null
null
InChI=1S/2C12H17N4OS.6Cl.Pt/c2*1-8-11(3-4-17)18-7-16(8)6-10-5-14-9(2)15-12(10)13;;;;;;;/h2*5,7,17H,3-4,6H2,1-2H3,(H2,13,14,15);;;;;;;/q2*+1;6*-1;+4
BSHINDBAPCYIBZ-UHFFFAOYSA-N
[Cl-][Pt+4]([Cl-])([Cl-])([Cl-])([Cl-])[Cl-].CC1=C(CCO)SC=[N+]1CC1=CN=C(C)N=C1N |c:7,13,22,t:17,19,(5,7.49,;6.54,7.49,;8.08,7.49,;5.77,8.83,;7.31,6.16,;7.31,8.83,;5.77,6.16,;8.4,.18,;8.08,1.68,;9.11,2.83,;10.64,2.67,;11.54,3.91,;13.07,3.75,;8.34,4.16,;6.83,3.84,;6.67,2.31,;5.33,1.54,;4,2.31,;4,3.85,;2.67,4.62,;1.33,3.8...
C24H34Cl6N8O2PtS2
null
null
null
null
null
null
InChI=1S/C14H12BrClF3N3O3/c1-14(5-24-14)4-22-10(7(17)3-6(16)11(22)23)9-8(15)12(21(2)20-9)25-13(18)19/h3,13H,4-5H2,1-2H3
BSHIYHZWGFARFW-UHFFFAOYSA-N
CN1N=C(C(Br)=C1OC(F)F)C1=C(F)C=C(Cl)C(=O)N1CC1(C)CO1
C14H12BrClF3N3O3
null
null
6-[4-bromo-5-(difluoromethoxy)-1-methyl-1H-pyrazol-3-yl]-3-chloro-5-fluoro-1-[(2-methyloxiran-2-yl)methyl]-1,2-dihydropyridin-2-one
null
null
null
InChI=1S/C18H18N5S.HI/c1-22(2)15-8-4-13(5-9-15)6-11-18-23(3)16-10-7-14(20-21-19)12-17(16)24-18;/h4-12H,1-3H3;1H/q+1;/p-1
BSHKXZSKEWKXKH-UHFFFAOYSA-M
[I-].CN(C)C1=CC=C(C=CC2=[N+](C)C3=CC=C(C=C3S2)N=[N+]=[N-])C=C1
C18H18IN5S
null
null
6-azido-2-{2-[4-(dimethylamino)phenyl]ethenyl}-3-methyl-1,3-benzothiazol-3-ium iodide
null
null
null
InChI=1S/C25H30N4O3S.C2HF3O2/c1-29-11-10-25(16-4-7-20(31-2)21(12-16)32-3)9-8-18(14-23(25)29)28-24(30)27-17-5-6-19-22(13-17)33-15-26-19;3-2(4,5)1(6)7/h4-7,12-13,15,18,23H,8-11,14H2,1-3H3,(H2,27,28,30);(H,6,7)/t18-,23+,25+;/m1./s1
BSHOKNSCZOGJBG-KLRWBWLBSA-N
OC(=O)C(F)(F)F.[H][C@]12C[C@@H](CC[C@]1(CCN2C)C1=CC(OC)=C(OC)C=C1)NC(=O)NC1=CC=C2N=CSC2=C1
C27H31F3N4O5S
null
null
3-[(3aS,6R,7aS)-3a-(3,4-dimethoxyphenyl)-1-methyl-octahydro-1H-indol-6-yl]-1-(1,3-benzothiazol-6-yl)urea; trifluoroacetic acid
null
null
null
InChI=1S/C25H30ClN5O3S/c1-31-8-7-19-22(12-31)35-25(30-19)24(33)29-20-9-14(13-34-2)3-5-18(20)28-23(32)21-11-15-10-16(26)4-6-17(15)27-21/h4,6,10-11,14,18,20,27H,3,5,7-9,12-13H2,1-2H3,(H,28,32)(H,29,33)/t14-,18-,20+/m0/s1
BSHQOSAUXQXTIG-MLJOBXPCSA-N
COC[C@H]1CC[C@H](NC(=O)C2=CC3=CC(Cl)=CC=C3N2)[C@@H](C1)NC(=O)C1=NC2=C(CN(C)CC2)S1
C25H30ClN5O3S
COCC1CCC(NC(=O)C2=CC3=CC(Cl)=CC=C3N2)C(C1)NC(=O)C1=NC2=C(CN(C)CC2)S1
N-[(1R,2S,5S)-2-[(5-chloro-1H-indole-2-carbonyl)amino]-5-(methoxymethyl)cyclohexyl]-5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide
5-chloro-N-[(1S,2R,4S)-4-(methoxymethyl)-2-{5-methyl-4H,5H,6H,7H-[1,3]thiazolo[5,4-c]pyridine-2-amido}cyclohexyl]-1H-indole-2-carboxamide
null
{"ep":8,"us":20}
null
InChI=1S/C21H27F2N5/c1-6-14-27(5)26-19(21(22,23)28-16-24-15-25-28)18-11-9-17(10-12-18)8-7-13-20(2,3)4/h9-12,15-16H,6,13-14H2,1-5H3
BSHSFAIRJNUJIT-UHFFFAOYSA-N
CCCN(C)N=C(C1=CC=C(C=C1)C#CCC(C)(C)C)C(F)(F)N1C=NC=N1
C21H27F2N5
null
null
1-{2-[4-(4,4-dimethylpent-1-yn-1-yl)phenyl]-1,1-difluoro-2-(2-methyl-2-propylhydrazin-1-ylidene)ethyl}-1H-1,2,4-triazole
null
null
null
InChI=1S/C19H19F3N2O4S/c1-4-24-18(25)17(16(10-23-24)28-29(3,26)27)15-8-11(2)7-12-5-6-13(9-14(12)15)19(20,21)22/h5-6,8-11H,4,7H2,1-3H3
BSHUAQBUGGKWOF-UHFFFAOYSA-N
CCN1N=CC(O[S](C)(=O)=O)=C(C1=O)C1=CC(C)CC2=CC=C(C=C12)C(F)(F)F
C19H19F3N2O4S
null
null
1-ethyl-5-[3-methyl-7-(trifluoromethyl)-3,4-dihydronaphthalen-1-yl]-6-oxo-1,6-dihydropyridazin-4-yl methanesulfonate
null
null
null
InChI=1S/C29H36Cl2N6O4.2C2H2O4/c1-2-33-28(38)34-10-12-35-13-15-37(16-14-35)23-4-6-24(7-5-23)39-18-25-19-40-29(41-25,20-36-11-9-32-21-36)26-8-3-22(30)17-27(26)31;2*3-1(4)2(5)6/h3-9,11,17,21,25H,2,10,12-16,18-20H2,1H3,(H2,33,34,38);2*(H,3,4)(H,5,6)/t25-,29-;;/m0../s1
BSHUQBNFJDPTPJ-ONDRTAGVSA-N
CCNC(=O)NCCN1CCN(CC1)C1=CC=C(OC[C@H]2CO[C@@](CN3C=CN=C3)(O2)C2=C(Cl)C=C(Cl)C=C2)C=C1.OC(=O)C(O)=O.OC(=O)C(O)=O
C33H40Cl2N6O12
null
null
1-{2-[4-(4-{[(2R,4S)-2-(2,4-dichlorophenyl)-2-[(1H-imidazol-1-yl)methyl]-1,3-dioxolan-4-yl]methoxy}phenyl)piperazin-1-yl]ethyl}-3-ethylurea; bis(oxalic acid)
null
null
null
InChI=1S/C18H16F2N2S/c19-15-1-5-17(6-2-15)21-9-13-11-23-12-14(13)10-22-18-7-3-16(20)4-8-18/h1-8,11-12,21-22H,9-10H2
BSHZCMAICPGSBD-UHFFFAOYSA-N
C1=CC(=CC=C1NCC2=CSC=C2CNC3=CC=C(C=C3)F)F
C18H16F2N2S
C1=CC(=CC=C1NCC2=CSC=C2CNC3=CC=C(C=C3)F)F
4-fluoro-N-[[4-[(4-fluoroanilino)methyl]thiophen-3-yl]methyl]aniline
4-fluoro-N-[(4-{[(4-fluorophenyl)amino]methyl}thiophen-3-yl)methyl]aniline
null
null
null
InChI=1S/C62H38N6S/c1-4-17-39(18-5-1)42-32-33-51(53(38-42)40-19-6-2-7-20-40)60-64-59(41-21-8-3-9-22-41)65-62(66-60)68-55-31-13-11-26-47(55)49-35-34-48-46-25-10-12-30-54(46)67(56(48)57(49)68)44-24-14-23-43(37-44)45-27-15-28-50-52-29-16-36-63-61(52)69-58(45)50/h1-38H
BSIBQHPXBRIOPL-UHFFFAOYSA-N
S1C2=NC=CC=C2C2=CC=CC(=C12)C1=CC=CC(=C1)N1C2=CC=CC=C2C2=C1C1=C(C=C2)C2=CC=CC=C2N1C1=NC(=NC(=N1)C1=C(C=C(C=C1)C1=CC=CC=C1)C1=CC=CC=C1)C1=CC=CC=C1
C62H38N6S
null
null
10-{3-[12-(4-phenyl-6-{5-phenyl-[1,1'-biphenyl]-2-yl}-1,3,5-triazin-2-yl)-11H,12H-indolo[2,3-a]carbazol-11-yl]phenyl}-8-thia-6-azatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaene
null
null
null
InChI=1S/C18H16ClN5O3S/c1-4-28(26,27)15-7-11(18(2,3)10-20)9-21-16(15)24-17(25)13-8-12(19)5-6-14(13)22-23-24/h5-9H,4H2,1-3H3
BSIHRXGYHLRDER-UHFFFAOYSA-N
CC[S](=O)(=O)C1=C(N=CC(=C1)C(C)(C)C#N)N1N=NC2=CC=C(Cl)C=C2C1=O
C18H16ClN5O3S
null
null
2-[6-(6-chloro-4-oxo-3,4-dihydro-1,2,3-benzotriazin-3-yl)-5-(ethanesulfonyl)pyridin-3-yl]-2-methylpropanenitrile
null
null
null
InChI=1S/C25H25ClN2O4/c1-6-10-20-23(32-25(30)31-15(4)5)22(24(29)28(8-3)27-20)21-18-12-9-11-16(7-2)17(18)13-14-19(21)26/h2,9,11-15H,6,8,10H2,1,3-5H3
BSIICOZREGRWKC-UHFFFAOYSA-N
CCCC1=NN(CC)C(=O)C(=C1OC(=O)OC(C)C)C1=C(Cl)C=CC2=C1C=CC=C2C#C
C25H25ClN2O4
null
null
5-(2-chloro-5-ethynylnaphthalen-1-yl)-1-ethyl-6-oxo-3-propyl-1,6-dihydropyridazin-4-yl propan-2-yl carbonate
null
null
null
InChI=1S/C20H28I3N3O4/c21-13-11-14(22)19(26-15(27)12-24)18(23)17(13)20(30)25-10-8-6-4-2-1-3-5-7-9-16(28)29/h11H,1-10,12,24H2,(H,25,30)(H,26,27)(H,28,29)
BSIKXPJKQZLKDI-UHFFFAOYSA-N
NCC(=O)NC1=C(I)C=C(I)C(C(=O)NCCCCCCCCCCC(O)=O)=C1I
C20H28I3N3O4
C1=C(C(=C(C(=C1I)NC(=O)CN)I)C(=O)NCCCCCCCCCCC(=O)O)I
11-[[3-[(2-aminoacetyl)amino]-2,4,6-triiodobenzoyl]amino]undecanoic acid
11-{[3-(2-aminoacetamido)-2,4,6-triiodophenyl]formamido}undecanoic acid
null
null
null
InChI=1S/C22H29N3O2/c1-14-10-11-18-16(3)25(23-22(14)18)13-21(26)24-12-6-8-19(24)17-7-5-9-20(27-4)15(17)2/h5,7,9,14,19H,6,8,10-13H2,1-4H3/t14-,19-/m0/s1
BSIKYOYSRBHJNZ-LIRRHRJNSA-N
C[C@H]1CCC2=C(N(N=C12)CC(=O)N3CCC[C@H]3C4=C(C(=CC=C4)OC)C)C
C22H29N3O2
CC1CCC2=C(N(N=C12)CC(=O)N3CCCC3C4=C(C(=CC=C4)OC)C)C
2-[(6S)-3,6-dimethyl-5,6-dihydro-4H-cyclopenta[c]pyrazol-2-yl]-1-[(2S)-2-(3-methoxy-2-methylphenyl)pyrrolidin-1-yl]ethanone
2-[(6S)-3,6-dimethyl-2H,4H,5H,6H-cyclopenta[c]pyrazol-2-yl]-1-[(2S)-2-(3-methoxy-2-methylphenyl)pyrrolidin-1-yl]ethan-1-one
null
null
null
InChI=1S/C44H51N5O6/c1-29-26-49(30(2)28-50)42(51)37-25-34(45-43(52)46-38-20-11-16-32-14-5-7-18-35(32)38)22-23-40(37)55-31(3)13-9-10-24-54-41(29)27-48(4)44(53)47-39-21-12-17-33-15-6-8-19-36(33)39/h5-8,11-12,14-23,25,29-31,41,50H,9-10,13,24,26-28H2,1-4H3,(H,47,53)(H2,45,46,52)/t29-,30-,31+,41+/m0/s1
BSIMDNBEDIQHLM-PQCJWRMXSA-N
C[C@@H](CO)N1C[C@H](C)[C@@H](CN(C)C(=O)NC2=CC=CC3=C2C=CC=C3)OCCCC[C@@H](C)OC2=CC=C(NC(=O)NC3=CC=CC4=C3C=CC=C4)C=C2C1=O
C44H51N5O6
null
null
1-{[(2R,8S,9S)-11-[(2S)-1-hydroxypropan-2-yl]-2,9-dimethyl-14-{[(naphthalen-1-yl)carbamoyl]amino}-12-oxo-2,3,4,5,6,8,9,10,11,12-decahydro-1,7,11-benzodioxazacyclotetradecin-8-yl]methyl}-1-methyl-3-(naphthalen-1-yl)urea
null
null
null
InChI=1S/C42H20N2S3/c1-2-8-21(9-3-1)43-24-12-6-4-10-22(24)34-26(43)14-15-27-35(34)23-11-5-7-13-25(23)44(27)28-20-33-40-38-31(46-33)17-16-29-36(38)37-30(45-29)18-19-32-39(37)41(40)42(28)47-32/h1-20H
BSINBKQKBNPYNC-UHFFFAOYSA-N
C1=CC=C(C=C1)N2C3=C(C4=CC=CC=C42)C5=C(C=C3)N(C6=CC=CC=C65)C7=CC8=C9C1=C(S8)C=CC2=C1C1=C(S2)C=CC2=C1C9=C7S2
C42H20N2S3
C1=CC=C(C=C1)N2C3=C(C4=CC=CC=C42)C5=C(C=C3)N(C6=CC=CC=C65)C7=CC8=C9C1=C(S8)C=CC2=C1C1=C(S2)C=CC2=C1C9=C7S2
9-phenyl-14-(5,10,21-trithiaheptacyclo[12.6.1.04,19.06,18.09,17.011,16.015,20]henicosa-1(20),2,4(19),6(18),7,9(17),11(16),12,14-nonaen-2-yl)-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene
5-phenyl-8-{5,10,21-trithiaheptacyclo[12.6.1.0⁴,¹⁹.0⁶,¹⁸.0⁹,¹⁷.0¹¹,¹⁶.0¹⁵,²⁰]henicosa-1,3,6(18),7,9(17),11(16),12,14,19-nonaen-2-yl}-5H,8H-indolo[2,3-c]carbazole
null
null
null
InChI=1S/C23H21N7O4S2/c1-13-21(15-9-16(11-24)25-20(10-15)36(3,32)33)26-22(35-13)34-12-18-17(14-7-8-14)5-4-6-19(18)30-23(31)29(2)27-28-30/h4-6,9-10,14H,7-8,12H2,1-3H3
BSIULAWPHHIIKJ-UHFFFAOYSA-N
CN1N=NN(C1=O)C1=C(COC2=NC(=C(C)S2)C2=CC(=NC(=C2)[S](C)(=O)=O)C#N)C(=CC=C1)C1CC1
C23H21N7O4S2
null
null
4-(2-{[2-cyclopropyl-6-(4-methyl-5-oxo-4,5-dihydro-1H-1,2,3,4-tetrazol-1-yl)phenyl]methoxy}-5-methyl-1,3-thiazol-4-yl)-6-methanesulfonylpyridine-2-carbonitrile
null
null
null
InChI=1S/C20H34Cl2O4Si/c1-9-10-16-20(8,25-17(22)12-21)11-14-15(24-16)13-23-27(26-14,18(2,3)4)19(5,6)7/h9,12,14-16H,1,10-11,13H2,2-8H3/t14-,15+,16-,20+/m0/s1
BSIWRJCBENEZJB-KSVNGYGVSA-N
[H][C@@]12CO[Si](O[C@@]1([H])C[C@@](C)(OC(Cl)=CCl)[C@H](CC=C)O2)(C(C)(C)C)C(C)(C)C
C20H34Cl2O4Si
null
null
(4aR,6S,7R,8aS)-2,2-di-tert-butyl-7-[(1,2-dichloroethenyl)oxy]-7-methyl-6-(prop-2-en-1-yl)-hexahydro-2H-pyrano[3,2-d][1,3,2]dioxasiline
null
null
null
InChI=1S/C12H22O11/c13-1-3(15)10-7(18)9(20)12(22-10)23-11-8(19)6(17)5(16)4(2-14)21-11/h3-20H,1-2H2/t3-,4-,5-,6+,7-,8+,9+,10-,11-,12?/m1/s1
BSIXSDROPXOGOG-JCEJNLFRSA-N
C([C@@H]1[C@H]([C@@H]([C@@H]([C@H](O1)OC2[C@H]([C@H]([C@H](O2)[C@@H](CO)O)O)O)O)O)O)O
C12H22O11
C(C1C(C(C(C(O1)OC2C(C(C(O2)C(CO)O)O)O)O)O)O)O
(2R,3S,4S,5S,6R)-2-[(3S,4R,5R)-5-[(1R)-1,2-dihydroxyethyl]-3,4-dihydroxyoxolan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
(2R,3S,4S,5S,6R)-2-{[(3S,4R,5R)-5-[(1R)-1,2-dihydroxyethyl]-3,4-dihydroxyoxolan-2-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol
{"alternativeParents":["CHEMONTID:0001542","CHEMONTID:0002012","CHEMONTID:0001967","CHEMONTID:0001661","CHEMONTID:0002286","CHEMONTID:0004140","CHEMONTID:0001656","CHEMONTID:0000286","CHEMONTID:0004150"],"directParent":"CHEMONTID:0002207","intermediateNodes":["CHEMONTID:0002105"],"kingdom":"CHEMONTID:0000000","molecula...
null
null
InChI=1S/C25H33N5O3/c1-28(2)23(31)10-8-18-7-9-20-19(16-18)25-21(17-26-20)27-22(11-15-33-3)30(25)14-5-13-29-12-4-6-24(29)32/h7,9,16-17H,4-6,8,10-15H2,1-3H3
BSIYVNCBEBNAFW-UHFFFAOYSA-N
CN(C)C(=O)CCC1=CC2=C3C(=CN=C2C=C1)N=C(N3CCCN4CCCC4=O)CCOC
C25H33N5O3
CN(C)C(=O)CCC1=CC2=C3C(=CN=C2C=C1)N=C(N3CCCN4CCCC4=O)CCOC
3-[2-(2-methoxyethyl)-1-[3-(2-oxopyrrolidin-1-yl)propyl]imidazo[4,5-c]quinolin-8-yl]-N,N-dimethylpropanamide
3-[2-(2-methoxyethyl)-1-[3-(2-oxopyrrolidin-1-yl)propyl]-1H-imidazo[4,5-c]quinolin-8-yl]-N,N-dimethylpropanamide
{"alternativeParents":["CHEMONTID:0003590","CHEMONTID:0003031","CHEMONTID:0000089","CHEMONTID:0002311","CHEMONTID:0003449","CHEMONTID:0002448","CHEMONTID:0001664","CHEMONTID:0004144","CHEMONTID:0000160","CHEMONTID:0001167","CHEMONTID:0004139","CHEMONTID:0000278","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:000183...
{"ca":1,"jp":1,"us":2}
null
InChI=1S/C26H24N2O/c1-17-13-14-22-23(18(17)2)28-24(27-22)20-11-7-8-12-21(20)26(3,25(28)29)16-15-19-9-5-4-6-10-19/h4-14H,15-16H2,1-3H3
BSIZCVGUXQDYJS-UHFFFAOYSA-N
CC1=CC=C2N=C3N(C2=C1C)C(=O)C(C)(CCC1=CC=CC=C1)C1=CC=CC=C31
C26H24N2O
null
null
8,12,13-trimethyl-8-(2-phenylethyl)-10,17-diazatetracyclo[8.7.0.0²,⁷.0¹¹,¹⁶]heptadeca-1(17),2,4,6,11,13,15-heptaen-9-one
null
null
null
InChI=1S/C28H24N2O6/c1-5-18-9-6-7-10-20(18)26-29-16-21(28(33)36-24-15-19(31)14-13-17(24)2)27(32)30(26)25-22(34-3)11-8-12-23(25)35-4/h1,6-12,15-17H,13-14H2,2-4H3
BSJAFZKEYPLRQC-UHFFFAOYSA-N
COC1=CC=CC(OC)=C1N1C(=O)C(=CN=C1C1=C(C=CC=C1)C#C)C(=O)OC1=CC(=O)CCC1C
C28H24N2O6
null
null
6-methyl-3-oxocyclohex-1-en-1-yl 1-(2,6-dimethoxyphenyl)-2-(2-ethynylphenyl)-6-oxo-1,6-dihydropyrimidine-5-carboxylate
null
null
null
InChI=1S/C50H37N3/c1-4-15-34(16-5-1)40-30-41(35-17-6-2-7-18-35)32-42(31-40)49-52-47(36-19-8-3-9-20-36)51-48(53-49)39-22-14-21-37(29-39)38-25-26-44-43-23-10-11-24-45(43)50(46(44)33-38)27-12-13-28-50/h1-11,14-26,29-33H,12-13,27-28H2
BSJBPQJZOMBNLO-UHFFFAOYSA-N
C1CCC2(C1)C1=CC=CC=C1C1=CC=C(C=C21)C1=CC(=CC=C1)C1=NC(=NC(=N1)C1=CC(=CC(=C1)C1=CC=CC=C1)C1=CC=CC=C1)C1=CC=CC=C1
C50H37N3
C1CCC2(C1)C1=CC=CC=C1C1=CC=C(C=C21)C1=CC(=CC=C1)C1=NC(=NC(=N1)C1=CC(=CC(=C1)C1=CC=CC=C1)C1=CC=CC=C1)C1=CC=CC=C1
null
2-phenyl-4-{5-phenyl-[1,1'-biphenyl]-3-yl}-6-(3-{spiro[cyclopentane-1,9'-fluoren]-2'-yl}phenyl)-1,3,5-triazine
null
null
null
InChI=1S/C22H20ClN5O2S/c1-31-21-13-20(28(26-21)19-5-3-2-4-15(19)14-24)22(29)25-18-7-6-16(12-17(18)23)27-8-10-30-11-9-27/h2-7,12-13H,8-11H2,1H3,(H,25,29)
BSJDCUSEZRYDKX-UHFFFAOYSA-N
CSC1=NN(C(=C1)C(=O)NC1=C(Cl)C=C(C=C1)N1CCOCC1)C1=C(C=CC=C1)C#N
C22H20ClN5O2S
null
null
N-[2-chloro-4-(morpholin-4-yl)phenyl]-1-(2-cyanophenyl)-3-(methylsulfanyl)-1H-pyrazole-5-carboxamide
null
null
null
InChI=1S/C16H8F6N2O3S/c17-9-5-3-7-23-12(9)24(15(18)19)14(26)11(13(23)25)8-4-1-2-6-10(8)28(27)16(20,21)22/h1-7,15H
BSJDSEKRTRZJNP-UHFFFAOYSA-N
FC(F)[N+]1=C2N(C=CC=C2F)C(=O)[C-](C2=C(C=CC=C2)[S](=O)C(F)(F)F)C1=O
C16H8F6N2O3S
null
null
1-(difluoromethyl)-9-fluoro-2,4-dioxo-3-(2-trifluoromethanesulfinylphenyl)-2H,3H,4H-pyrido[1,2-a]pyrimidin-1-ium-3-ide
null
null
null
InChI=1S/C25H38N4O4/c1-4-27-24(26)19-7-5-18(6-8-19)22-15-21(33-28-22)16-25(32)9-11-29(12-10-25)20(13-17(2)3)14-23(30)31/h5-8,17,20-21,32H,4,9-16H2,1-3H3,(H2,26,27)(H,30,31)
BSJJMVYGUOCAIQ-UHFFFAOYSA-N
CCNC(=N)C1=CC=C(C=C1)C1=NOC(CC2(O)CCN(CC2)C(CC(C)C)CC(O)=O)C1
C25H38N4O4
null
null
3-[4-({3-[4-(N-ethylcarbamimidoyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl}methyl)-4-hydroxypiperidin-1-yl]-5-methylhexanoic acid
null
null
null
InChI=1S/C7H3Br2F6NO2S/c8-7(9)6-4(10)1-3(2-5(6)16(17)18)19(11,12,13,14)15/h1-2,7H
BSJKNXQNSGDLOY-UHFFFAOYSA-N
C1=C(C=C(C(=C1[N+](=O)[O-])C(Br)Br)F)S(F)(F)(F)(F)F
C7H3Br2F6NO2S
C1=C(C=C(C(=C1[N+](=O)[O-])C(Br)Br)F)S(F)(F)(F)(F)F
[4-(dibromomethyl)-3-fluoro-5-nitrophenyl]-pentafluoro-lambda6-sulfane
2-(dibromomethyl)-1-fluoro-3-nitro-5-(pentafluoro-λ⁶-sulfanyl)benzene
null
null
null
InChI=1S/C20H20ClN3O4/c1-3-8-28-19(25)10-17(14-4-6-16(7-5-14)24(26)27)18(11-22)15-9-13(2)20(21)23-12-15/h4-7,9,12,17-18H,3,8,10H2,1-2H3/t17-,18-/m1/s1
BSJKZOGEZJXEOT-YTXKPMTASA-N
CCCOC(=O)C[C@@H]([C@H](C#N)C1=CN=C(Cl)C(C)=C1)C1=CC=C(C=C1)[N](=O)=O
C20H20ClN3O4
null
null
propyl (3S,4S)-4-(6-chloro-5-methylpyridin-3-yl)-4-cyano-3-(4-nitrophenyl)butanoate
null
null
null