EdisonScientific/glyph-datasets huggingface dataset:
SMILES: C1CC[C@H]2CN(CC[C@H]2C1)C(=O)CNC(=O)C3=CC(=C(C=C3)Cl)Cl
InChI: InChI=1S/C18H22Cl2N2O2/c19-15-6-5-13(9-16(15)20)18(24)21-10-17(23)22-8-7-12-3-1-2-4-14(12)11-22/h5-6,9,12,14H,1-4,7-8,10-11H2,(H,21,24)/t12-,14+/m1/s1
SMILES: CN1C(=O)[C@@]2(C[C@H]3[C@@H]4[C@H](CC=C3[C@@H]([C@@]2(C1=O)Cl)C5=C(C=CC(=C5)OC(F)(F)F)O)C(=O)N(C4=O)C6=CC=C(C=C6)N7CCOCC7)Cl
InChI: InChI=1S/C32H28Cl2F3N3O7/c1-38-28(44)30(33)15-22-19(25(31(30,34)29(38)45)21-14-18(6-9-23(21)41)47-32(35,36)37)7-8-20-24(22)27(43)40(26(20)42)17-4-2-16(3-5-17)39-10-12-46-13-11-39/h2-7,9,14,20,22,24-25,41H,8,10-13,15H2,1H3/t20-,22+,24-,25+,30+,31-/m0/s1
SMILES: CCCCCCCCCCCC(=O)N(CCC)[C@H]1CC(=NOCC2=CC=C(C=C2)[N+](=O)[O-])C3=C[C@@H]([C@H]([C@H]4[C@@H]3[C@@]1(OC5=C4C=C(C=C5)OCC6=CC=CC(=N6)C)OCC=C)CCCCO)CCCCO
InChI: InChI=1S/C56H78N4O9/c1-5-8-9-10-11-12-13-14-15-25-53(63)59(32-6-2)52-38-50(58-68-39-42-26-28-45(29-27-42)60(64)65)48-36-43(22-16-18-33-61)47(24-17-19-34-62)54-49-37-46(66-40-44-23-20-21-41(4)57-44)30-31-51(49)69-56(52,55(48)54)67-35-7-3/h7,20-21,23,26-31,36-37,43,47,52,54-55,61-62H,3,5-6,8-19,22,24-25,32-35,38-40H2,1-2,4H3/t43-,47+,52-,54+,55+,56+/m0/s1
SMILES: C1=CC(=C(C=C1[C@@H]2[C@H]([C@@H](C3=C(C=C(C=C3O2)O)O)SC[C@@H](C(=O)O)N)OC(=O)C4=CC(=C(C(=C4)O)O)O)O)O
InChI: InChI=1S/C25H23NO12S/c26-12(24(34)35)8-39-23-19-15(30)6-11(27)7-18(19)37-21(9-1-2-13(28)14(29)3-9)22(23)38-25(36)10-4-16(31)20(33)17(32)5-10/h1-7,12,21-23,27-33H,8,26H2,(H,34,35)/t12-,21+,22+,23+/m0/s1
SMILES: C1=CC=C(C=C1)COC[C@@H]2[C@@H]([C@@H]3[C@H]2O3)COCC4=CC=CC=C4
InChI: InChI=1S/C20H22O3/c1-3-7-15(8-4-1)11-21-13-17-18(20-19(17)23-20)14-22-12-16-9-5-2-6-10-16/h1-10,17-20H,11-14H2/t17-,18+,19+,20-
SMILES: C[C@@]1([C@](O[C@@H]([C@@H](O1)CO[Si](C)(C)C(C)(C)C)[C@H](CC=C)O)(C)OC)OC
InChI: InChI=1S/C19H38O6Si/c1-11-12-14(20)16-15(13-23-26(9,10)17(2,3)4)24-18(5,21-7)19(6,22-8)25-16/h11,14-16,20H,1,12-13H2,2-10H3/t14-,15-,16+,18+,19+/m0/s1
SMILES: C1CCC(C1)O/N=C(/C2=CSC(=N2)N)\C(=O)N[C@H]3[C@@H]4N(C3=O)C(=C(CS4)SC5=CC=CC=C5C#N)C(=O)O
InChI: InChI=1S/C24H22N6O5S3/c25-9-12-5-1-4-8-15(12)38-16-11-36-22-18(21(32)30(22)19(16)23(33)34)28-20(31)17(14-10-37-24(26)27-14)29-35-13-6-2-3-7-13/h1,4-5,8,10,13,18,22H,2-3,6-7,11H2,(H2,26,27)(H,28,31)(H,33,34)/b29-17-/t18-,22-/m1/s1
SMILES: COC1=C(C=C(C=C1)C(=O)[C@@H]2[C@H]3[C@@H]([C@@H]4N2C=CC5=CC=CC=C45)C(=O)N(C3=O)C6=CC=CC=C6F)Br
InChI: InChI=1S/C28H20BrFN2O4/c1-36-21-11-10-16(14-18(21)29)26(33)25-23-22(24-17-7-3-2-6-15(17)12-13-31(24)25)27(34)32(28(23)35)20-9-5-4-8-19(20)30/h2-14,22-25H,1H3/t22-,23+,24+,25-/m0/s1
SMILES: CC1(CC(CC([NH2+]1)(C)C)NC(=O)[C@@H]2CCCC[C@H]2C(=O)[O-])C
InChI: InChI=1S/C17H30N2O3/c1-16(2)9-11(10-17(3,4)19-16)18-14(20)12-7-5-6-8-13(12)15(21)22/h11-13,19H,5-10H2,1-4H3,(H,18,20)(H,21,22)/t12-,13-/m1/s1
SMILES: C[C@H]1CCC[C@@H]([C@H]1C)NC(=O)COC(=O)C2=C(N(C(=C2)C)C3=CC=C(C=C3)C)C
InChI: InChI=1S/C24H32N2O3/c1-15-9-11-20(12-10-15)26-17(3)13-21(19(26)5)24(28)29-14-23(27)25-22-8-6-7-16(2)18(22)4/h9-13,16,18,22H,6-8,14H2,1-5H3,(H,25,27)/t16-,18-,22-/m0/s1
SMILES: C1C[C@@H]([C@@H](C1)N(CC2=CC=C(C=C2)C#N)S(=O)(=O)C3=CC=C(C=C3)Cl)C(=O)N
InChI: InChI=1S/C20H20ClN3O3S/c21-16-8-10-17(11-9-16)28(26,27)24(19-3-1-2-18(19)20(23)25)13-15-6-4-14(12-22)5-7-15/h4-11,18-19H,1-3,13H2,(H2,23,25)/t18-,19+/m0/s1
SMILES: C[C@@H]1CC2=C([C@H](C(=C(N2)C)C(=O)OC3CCCCC3)C4=CC(=CC=C4)OC)C(=O)[C@H]1C(=O)OC
InChI: InChI=1S/C27H33NO6/c1-15-13-20-24(25(29)21(15)26(30)33-4)23(17-9-8-12-19(14-17)32-3)22(16(2)28-20)27(31)34-18-10-6-5-7-11-18/h8-9,12,14-15,18,21,23,28H,5-7,10-11,13H2,1-4H3/t15-,21+,23+/m1/s1
SMILES: C1C[C@@H]2C[C@H]1[C@H]([C@@H]2/C=C\CCCC(=O)O)CNS(=O)(=O)C3=CC=C(C=C3)Br
InChI: InChI=1S/C20H26BrNO4S/c21-16-8-10-17(11-9-16)27(25,26)22-13-19-15-7-6-14(12-15)18(19)4-2-1-3-5-20(23)24/h2,4,8-11,14-15,18-19,22H,1,3,5-7,12-13H2,(H,23,24)/b4-2-/t14-,15+,18-,19-/m1/s1
SMILES: C[C@H]1CC2=CCCC([C@H]2C[C@@H]1[C@@H]3NC4=CC=CC=C4C5=C(O3)N=C(N=N5)SC)(C)C
InChI: InChI=1S/C24H30N4OS/c1-14-12-15-8-7-11-24(2,3)18(15)13-17(14)21-25-19-10-6-5-9-16(19)20-22(29-21)26-23(30-4)28-27-20/h5-6,8-10,14,17-18,21,25H,7,11-13H2,1-4H3/t14-,17-,18-,21+/m0/s1
SMILES: C[C@@H]1CCCC[C@H]1NC(=O)CSC2=NN=C(S2)NC3=C(C=C(C=C3)C)C
InChI: InChI=1S/C19H26N4OS2/c1-12-8-9-16(14(3)10-12)21-18-22-23-19(26-18)25-11-17(24)20-15-7-5-4-6-13(15)2/h8-10,13,15H,4-7,11H2,1-3H3,(H,20,24)(H,21,22)/t13-,15-/m1/s1
SMILES: CC1(O[C@H]2CN([C@H]([C@@H]([C@H]2O1)O)CCC3OCCO3)[C@H](CO)C4=CC=CC=C4)C
InChI: InChI=1S/C21H31NO6/c1-21(2)27-17-12-22(16(13-23)14-6-4-3-5-7-14)15(19(24)20(17)28-21)8-9-18-25-10-11-26-18/h3-7,15-20,23-24H,8-13H2,1-2H3/t15-,16+,17-,19-,20-/m0/s1
SMILES: CCN1C(=O)[C@H]2CC=C3[C@H]([C@H]2C1=O)C[C@H]4C(=O)N(C(=O)[C@]4([C@H]3C5=CC(=C(C(=C5)Cl)O)OC)C6=CC=CC=C6)NC7=CC=C(C=C7)C
InChI: InChI=1S/C36H34ClN3O6/c1-4-39-32(42)24-15-14-23-25(29(24)34(39)44)18-26-33(43)40(38-22-12-10-19(2)11-13-22)35(45)36(26,21-8-6-5-7-9-21)30(23)20-16-27(37)31(41)28(17-20)46-3/h5-14,16-17,24-26,29-30,38,41H,4,15,18H2,1-3H3/t24-,25+,26-,29-,30-,36+/m0/s1
SMILES: C[C@H](CCC/C(=C/CC1=C(C=CC(=C1)O)O)/C)[C@@H](C[C@H]2CCCC3[C@@]2(CCCC3(C)C)C)OS(=O)(=O)[O-].CN1C=[N+](C2=C1C(=O)N(C(=N2)N)C)C
InChI: InChI=1S/C30H48O6S.C8H11N5O/c1-21(13-14-23-19-25(31)15-16-26(23)32)9-6-10-22(2)27(36-37(33,34)35)20-24-11-7-12-28-29(3,4)17-8-18-30(24,28)5;1-11-4-12(2)6-5(11)7(14)13(3)8(9)10-6/h13,15-16,19,22,24,27-28,31-32H,6-12,14,17-18,20H2,1-5H3,(H,33,34,35);4H,1-3H3,(H-,9,10,14)/b21-13+;/t22-,24-,27-,28?,30-;/m1./s1
SMILES: CC(C)[C@H]1C[C@@]1(C(=O)O)NC(=O)[C@@H]2C[C@H](CN2C(=O)[C@H](C(C)C)NC(=O)[C@H](C3CCCCC3)NC(=O)C)OCC4=CC=CC5=CC=CC=C54
InChI: InChI=1S/C38H52N4O7/c1-22(2)30-19-38(30,37(47)48)41-34(44)31-18-28(49-21-27-16-11-15-25-12-9-10-17-29(25)27)20-42(31)36(46)32(23(3)4)40-35(45)33(39-24(5)43)26-13-7-6-8-14-26/h9-12,15-17,22-23,26,28,30-33H,6-8,13-14,18-21H2,1-5H3,(H,39,43)(H,40,45)(H,41,44)(H,47,48)/t28-,30-,31+,32+,33+,38-/m1/s1
SMILES: C1C=C2[C@@H](C[C@H]3C(=O)N(C(=O)[C@]3([C@H]2C4=CC=C(C5=CC=CC=C45)O)C6=CC=C(C=C6)Cl)NC7=CC=C(C=C7)F)[C@@H]8[C@H]1C(=O)N(C8=O)C9=CC=CC(=C9)C(=O)O
InChI: InChI=1S/C43H31ClFN3O7/c44-24-10-8-23(9-11-24)43-34(39(51)48(42(43)55)46-26-14-12-25(45)13-15-26)21-33-31(37(43)30-18-19-35(49)29-7-2-1-6-28(29)30)16-17-32-36(33)40(52)47(38(32)50)27-5-3-4-22(20-27)41(53)54/h1-16,18-20,32-34,36-37,46,49H,17,21H2,(H,53,54)/t32-,33+,34-,36-,37-,43+/m0/s1
SMILES: C[C@@H]1[C@H](C2([C@@H](C2(C)C)[C@H]3[C@]1([C@@H]4C=C(C(=O)[C@]4(CC(=C3)COC(=O)C)O)C)O)OC(=O)C)OC(=O)C
InChI: InChI=1S/C26H34O9/c1-12-8-19-24(31,21(12)30)10-17(11-33-14(3)27)9-18-20-23(6,7)26(20,35-16(5)29)22(34-15(4)28)13(2)25(18,19)32/h8-9,13,18-20,22,31-32H,10-11H2,1-7H3/t13-,18+,19-,20-,22-,24-,25-,26?/m1/s1
SMILES: CC1(COC(OC1)/C=C/[C@@H]([C@H](C[C@@H]2[C@H](O2)COS(=O)(=O)C3=CC=CC=C3)O)O)C
InChI: InChI=1S/C20H28O8S/c1-20(2)12-25-19(26-13-20)9-8-15(21)16(22)10-17-18(28-17)11-27-29(23,24)14-6-4-3-5-7-14/h3-9,15-19,21-22H,10-13H2,1-2H3/b9-8+/t15-,16-,17+,18+/m0/s1
SMILES: CC1=CC(=NC2=CC=CC=C12)OCC(=O)N[C@H]3[C@@H]4N(C3=O)C(=C(CS4)COC(=O)C)C(=O)O
InChI: InChI=1S/C22H21N3O7S/c1-11-7-17(23-15-6-4-3-5-14(11)15)32-9-16(27)24-18-20(28)25-19(22(29)30)13(8-31-12(2)26)10-33-21(18)25/h3-7,18,21H,8-10H2,1-2H3,(H,24,27)(H,29,30)/t18-,21-/m1/s1
SMILES: C1CCC(C1)N2[C@H]([C@@H](C3=CC=CC=C3C2=O)C(=O)O)C4=C(C=C(C=C4)Cl)Cl
InChI: InChI=1S/C21H19Cl2NO3/c22-12-9-10-16(17(23)11-12)19-18(21(26)27)14-7-3-4-8-15(14)20(25)24(19)13-5-1-2-6-13/h3-4,7-11,13,18-19H,1-2,5-6H2,(H,26,27)/t18-,19+/m1/s1
SMILES: CCOC(=O)[C@H]1[C@@H](SC2=CC=CC=C2N(C1=O)CCCN3CCCCC3)C4=CC=C(S4)C
InChI: InChI=1S/C25H32N2O3S2/c1-3-30-25(29)22-23(21-13-12-18(2)31-21)32-20-11-6-5-10-19(20)27(24(22)28)17-9-16-26-14-7-4-8-15-26/h5-6,10-13,22-23H,3-4,7-9,14-17H2,1-2H3/t22-,23-/m0/s1
SMILES: CC1=CC=C(C=C1)NN2C(=O)[C@@H]3C[C@H]4[C@@H]5[C@H](CC=C4[C@@H]([C@@]3(C2=O)C6=CC=CC=C6)C7=CC(=C(C(=C7)C)O)C)C(=O)N(C5=O)CC8=CC=CS8
InChI: InChI=1S/C40H37N3O5S/c1-22-11-13-27(14-12-22)41-43-37(46)32-20-31-29(15-16-30-33(31)38(47)42(36(30)45)21-28-10-7-17-49-28)34(25-18-23(2)35(44)24(3)19-25)40(32,39(43)48)26-8-5-4-6-9-26/h4-15,17-19,30-34,41,44H,16,20-21H2,1-3H3/t30-,31+,32-,33-,34-,40+/m0/s1
SMILES: C[C@H]1CCC[C@H]([C@@H]1C)NC(=O)CSC2=NN=NN2C3=CC(=CC=C3)Cl
InChI: InChI=1S/C17H22ClN5OS/c1-11-5-3-8-15(12(11)2)19-16(24)10-25-17-20-21-22-23(17)14-7-4-6-13(18)9-14/h4,6-7,9,11-12,15H,3,5,8,10H2,1-2H3,(H,19,24)/t11-,12+,15+/m0/s1
SMILES: C[C@]12CCC3C(C1CC[C@@H]2O)CCC4=C/C(=N\OCC(=O)NCCSCC(=O)NCCNC5=CC=CC6=C5C=CC=C6S(=O)(=O)O)/CC[C@]34C
InChI: InChI=1S/C37H50N4O7S2/c1-36-15-13-25(21-24(36)9-10-28-29-11-12-33(42)37(29,2)16-14-30(28)36)41-48-22-34(43)40-19-20-49-23-35(44)39-18-17-38-31-7-3-6-27-26(31)5-4-8-32(27)50(45,46)47/h3-8,21,28-30,33,38,42H,9-20,22-23H2,1-2H3,(H,39,44)(H,40,43)(H,45,46,47)/b41-25-/t28?,29?,30?,33-,36-,37-/m0/s1
SMILES: CCO[C@@H]1C[C@@H]2[C@@]34CO[C@@]2([C@H]([C@@H]([C@@H]3[C@]5(C=C(C(=O)[C@H]([C@@H]5C[C@H]4O1)C)O)C)OC(=O)C(Cl)Cl)OC(=O)C(Cl)Cl)C(=O)OC
InChI: InChI=1S/C27H32Cl4O11/c1-5-38-15-7-13-26-9-39-27(13,24(36)37-4)19(42-23(35)21(30)31)17(41-22(34)20(28)29)18(26)25(3)8-12(32)16(33)10(2)11(25)6-14(26)40-15/h8,10-11,13-15,17-21,32H,5-7,9H2,1-4H3/t10-,11-,13+,14+,15-,17+,18+,19-,25-,26+,27-/m0/s1
SMILES: CCOC1=CC=C(C=C1)C(=O)COC(=O)[C@H](C)N2C(=O)[C@@H]3CC=CC[C@@H]3C2=O
InChI: InChI=1S/C21H23NO6/c1-3-27-15-10-8-14(9-11-15)18(23)12-28-21(26)13(2)22-19(24)16-6-4-5-7-17(16)20(22)25/h4-5,8-11,13,16-17H,3,6-7,12H2,1-2H3/t13-,16-,17+/m0/s1
SMILES: COC1=C(C=C(C=C1)[C@@H]2[C@H]3CC[C@H](C3)[C@]2(C(=O)OC)NC(=O)C4=CC=CC=C4)OC
InChI: InChI=1S/C24H27NO5/c1-28-19-12-10-17(14-20(19)29-2)21-16-9-11-18(13-16)24(21,23(27)30-3)25-22(26)15-7-5-4-6-8-15/h4-8,10,12,14,16,18,21H,9,11,13H2,1-3H3,(H,25,26)/t16-,18+,21-,24-/m0/s1
SMILES: CCO[C@@H]1C[C@H]2[C@@H](O[C@@H](C2=[N+](O1)[O-])COC(C3=CC=CC=C3)(C4=CC=CC=C4)C5=CC=C(C=C5)OC)N6C=C(C(=O)NC6=O)C
InChI: InChI=1S/C34H35N3O8/c1-4-42-29-19-27-30(37(40)45-29)28(44-32(27)36-20-22(2)31(38)35-33(36)39)21-43-34(23-11-7-5-8-12-23,24-13-9-6-10-14-24)25-15-17-26(41-3)18-16-25/h5-18,20,27-29,32H,4,19,21H2,1-3H3,(H,35,38,39)/t27-,28-,29+,32-/m1/s1
SMILES: C[C@H]1CCC[C@H]([C@@H]1C)NC(=O)CSC2=NN=C(O2)C3=CC4=C(C=C3)OCO4
InChI: InChI=1S/C19H23N3O4S/c1-11-4-3-5-14(12(11)2)20-17(23)9-27-19-22-21-18(26-19)13-6-7-15-16(8-13)25-10-24-15/h6-8,11-12,14H,3-5,9-10H2,1-2H3,(H,20,23)/t11-,12+,14+/m0/s1
SMILES: C([C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)NC(=O)CBr)O)O)O)O
InChI: InChI=1S/C8H14BrNO6/c9-1-4(12)10-8-7(15)6(14)5(13)3(2-11)16-8/h3,5-8,11,13-15H,1-2H2,(H,10,12)/t3-,5-,6+,7-,8-/m0/s1
SMILES: C1C=C[C@H]2[C@@H]1[C@H](NC3=C2C=C(C=C3)C(=O)[O-])C4=CC=CC5=CC=CC=C54
InChI: InChI=1S/C23H19NO2/c25-23(26)15-11-12-21-20(13-15)17-8-4-10-19(17)22(24-21)18-9-3-6-14-5-1-2-7-16(14)18/h1-9,11-13,17,19,22,24H,10H2,(H,25,26)/p-1/t17-,19+,22+/m0/s1
SMILES: C[C@]12CC[C@@H](C(C1CC[C@@]3([C@@H]2CC=C4[C@]3([C@H]([C@H]([C@@]5([C@@H]4CC(C[C@@H]5O)(C)C)CO)O)O)C)C)(C)C)O
InChI: InChI=1S/C30H50O5/c1-25(2)14-18-17-8-9-20-27(5)12-11-21(32)26(3,4)19(27)10-13-28(20,6)29(17,7)23(34)24(35)30(18,16-31)22(33)15-25/h8,18-24,31-35H,9-16H2,1-7H3/t18-,19?,20-,21+,22+,23+,24-,27+,28-,29+,30-/m1/s1
SMILES: C[C@@H]1CCCC[C@@H]1NC(=O)C2=CC=C(C=C2)S(=O)(=O)NC3=CC=CC=C3F
InChI: InChI=1S/C20H23FN2O3S/c1-14-6-2-4-8-18(14)22-20(24)15-10-12-16(13-11-15)27(25,26)23-19-9-5-3-7-17(19)21/h3,5,7,9-14,18,23H,2,4,6,8H2,1H3,(H,22,24)/t14-,18+/m1/s1
SMILES: C=CCO[C@@]12[C@H](CC(=NOC3CCCCO3)C4=C[C@@H]([C@H]([C@@H]([C@@H]41)C5=C(O2)C=CC(=C5)OC(=O)NCC6=CC=CC=C6)CCCCO)CCCCO)N(CC7=CC=C(C=C7)F)C(=O)OCCOCC8=CC=CC=C8
InChI: InChI=1S/C57H68FN3O11/c1-2-30-69-57-51(61(38-41-22-24-44(58)25-23-41)56(65)68-33-32-66-39-42-17-7-4-8-18-42)36-49(60-72-52-21-11-14-31-67-52)47-34-43(19-9-12-28-62)46(20-10-13-29-63)53(54(47)57)48-35-45(26-27-50(48)71-57)70-55(64)59-37-40-15-5-3-6-16-40/h2-8,15-18,22-27,34-35,43,46,51-54,62-63H,1,9-14,19-21,28-33,36-39H2,(H,59,64)/t43-,46+,51-,52?,53+,54+,57+/m0/s1
SMILES: COC1=CC(=CC(=C1[C@H]2C3=CC[C@H]4[C@@H]([C@@H]3CC5=C2C(=O)C=C(C5=O)Br)C(=O)N(C4=O)CCC6=CC=C(C=C6)O)OC)O
InChI: InChI=1S/C32H28BrNO8/c1-41-24-11-17(36)12-25(42-2)29(24)28-18-7-8-19-26(20(18)13-21-27(28)23(37)14-22(33)30(21)38)32(40)34(31(19)39)10-9-15-3-5-16(35)6-4-15/h3-7,11-12,14,19-20,26,28,35-36H,8-10,13H2,1-2H3/t19-,20+,26-,28-/m0/s1
SMILES: CC[C@@H]1[C@H](OC(=O)C1=C)C[C@@H](C)[C@H]2CC[C@@H]\3[C@@]2(CCC/C3=C\C=C/4\C[C@H]([C@@H]([C@@H](C4=C)O)OCCCO)O)C
InChI: InChI=1S/C32H48O6/c1-6-24-21(4)31(36)38-28(24)17-19(2)25-12-13-26-22(9-7-14-32(25,26)5)10-11-23-18-27(34)30(29(35)20(23)3)37-16-8-15-33/h10-11,19,24-30,33-35H,3-4,6-9,12-18H2,1-2,5H3/b22-10+,23-11-/t19-,24+,25-,26+,27-,28-,29-,30+,32-/m1/s1
SMILES: C1=CC=C2C(=C1)C3[C@@H]4[C@@H](C2(C5=CC=CC=C35)C=O)C(=O)N(C4=O)C6=C(C=C(C=C6)Br)[N+](=O)[O-]
InChI: InChI=1S/C25H15BrN2O5/c26-13-9-10-18(19(11-13)28(32)33)27-23(30)21-20-14-5-1-3-7-16(14)25(12-29,22(21)24(27)31)17-8-4-2-6-15(17)20/h1-12,20-22H/t20?,21-,22-,25?/m1/s1
SMILES: CCSC(=O)C([C@H]1CC(=O)[C@H]2[C@@H]1OC(O2)(C)C)C(=O)SCC
InChI: InChI=1S/C15H22O5S2/c1-5-21-13(17)10(14(18)22-6-2)8-7-9(16)12-11(8)19-15(3,4)20-12/h8,10-12H,5-7H2,1-4H3/t8-,11-,12+/m1/s1
SMILES: CCSC[C@@]1(CC[C@@H]2[C@@]1(C[C@@H](C3=C4CCC(=O)C=C4CC[C@@H]23)C5=CC=C(C=C5)N(C)C)C)O
InChI: InChI=1S/C29H39NO2S/c1-5-33-18-29(32)15-14-26-24-12-8-20-16-22(31)11-13-23(20)27(24)25(17-28(26,29)2)19-6-9-21(10-7-19)30(3)4/h6-7,9-10,16,24-26,32H,5,8,11-15,17-18H2,1-4H3/t24-,25+,26-,28-,29+/m0/s1
SMILES: CC1=CC(=NC2=CC(=C(C=C12)F)Cl)OCC(=O)NN3[C@H]([C@H](C3=O)Cl)C4=CC=C(C=C4)OC
InChI: InChI=1S/C22H18Cl2FN3O4/c1-11-7-19(26-17-9-15(23)16(25)8-14(11)17)32-10-18(29)27-28-21(20(24)22(28)30)12-3-5-13(31-2)6-4-12/h3-9,20-21H,10H2,1-2H3,(H,27,29)/t20-,21+/m1/s1
SMILES: C1C[C@@H]([C@@H]2[C@H]1C3=C(C(C2)O)C4=CC=CC=C4C=C3)O
InChI: InChI=1S/C17H18O2/c18-15-8-7-12-13-6-5-10-3-1-2-4-11(10)17(13)16(19)9-14(12)15/h1-6,12,14-16,18-19H,7-9H2/t12-,14+,15+,16?/m1/s1
SMILES: C[C@]12CC3=C([C@H]1CCC2O[Si](C)(C)C(C)(C)C)CC(C3)(C)C
InChI: InChI=1S/C20H36OSi/c1-18(2,3)22(7,8)21-17-10-9-16-15-13-19(4,5)11-14(15)12-20(16,17)6/h16-17H,9-13H2,1-8H3/t16-,17?,20+/m1/s1
SMILES: C[C@H]1CCCC[C@@H]1NC(=O)COC(=O)C2=C(C3=CC=CC=C3C=C2)O
InChI: InChI=1S/C20H23NO4/c1-13-6-2-5-9-17(13)21-18(22)12-25-20(24)16-11-10-14-7-3-4-8-15(14)19(16)23/h3-4,7-8,10-11,13,17,23H,2,5-6,9,12H2,1H3,(H,21,22)/t13-,17-/m0/s1
SMILES: C[C@H]1C[C@@H]1C2=CC=C(O2)/C=C(\C#N)/C(=O)NC3=CC=C(C=C3)Cl
InChI: InChI=1S/C18H15ClN2O2/c1-11-8-16(11)17-7-6-15(23-17)9-12(10-20)18(22)21-14-4-2-13(19)3-5-14/h2-7,9,11,16H,8H2,1H3,(H,21,22)/b12-9+/t11-,16-/m0/s1
SMILES: CC1=CC(=C2C(=C1)[C@]3([C@H]4[C@H]([C@@H](N3)CC(=O)N)C(=O)N(C4=O)CC5=CC=CC=C5OC)C(=O)N2)C
InChI: InChI=1S/C25H26N4O5/c1-12-8-13(2)21-15(9-12)25(24(33)27-21)20-19(16(28-25)10-18(26)30)22(31)29(23(20)32)11-14-6-4-5-7-17(14)34-3/h4-9,16,19-20,28H,10-11H2,1-3H3,(H2,26,30)(H,27,33)/t16-,19-,20-,25-/m0/s1
SMILES: CCCCCCCCCCCCCCCCCC(=O)O.C([C@@H]1[C@H]([C@@H]([C@@](O1)(CO)[C@]2([C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O)O)O
InChI: InChI=1S/C18H36O2.C12H22O11/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;13-1-4-6(16)8(18)10(20)12(21,23-4)11(3-15)9(19)7(17)5(2-14)22-11/h2-17H2,1H3,(H,19,20);4-10,13-21H,1-3H2/t;4-,5-,6-,7-,8+,9+,10-,11+,12-/m.1/s1
SMILES: CC1=CC=C(C=C1)NN2C(=O)[C@@H]3C[C@H]4[C@@H]5[C@H](CC=C4[C@@H]([C@@]3(C2=O)C6=CC=CC=C6)C7=CC(=C(C(=C7)C)O)C)C(=O)N(C5=O)C8CCCCC8
InChI: InChI=1S/C41H43N3O5/c1-23-14-16-28(17-15-23)42-44-38(47)33-22-32-30(18-19-31-34(32)39(48)43(37(31)46)29-12-8-5-9-13-29)35(26-20-24(2)36(45)25(3)21-26)41(33,40(44)49)27-10-6-4-7-11-27/h4,6-7,10-11,14-18,20-21,29,31-35,42,45H,5,8-9,12-13,19,22H2,1-3H3/t31-,32+,33-,34-,35-,41+/m0/s1
SMILES: CC[C@H]1CC2=C3C(=CC(=C2)Br)NC(=O)C(=O)N3[C@@H]1CC(=O)NC4=CC=CC=C4
InChI: InChI=1S/C21H20BrN3O3/c1-2-12-8-13-9-14(22)10-16-19(13)25(21(28)20(27)24-16)17(12)11-18(26)23-15-6-4-3-5-7-15/h3-7,9-10,12,17H,2,8,11H2,1H3,(H,23,26)(H,24,27)/t12-,17+/m0/s1
SMILES: CCC[C@@H]1C[C@@]1(CCC)C(C2=CC=C(C=C2)Cl)NC(=O)C3=CC=CO3
InChI: InChI=1S/C21H26ClNO2/c1-3-6-16-14-21(16,12-4-2)19(15-8-10-17(22)11-9-15)23-20(24)18-7-5-13-25-18/h5,7-11,13,16,19H,3-4,6,12,14H2,1-2H3,(H,23,24)/t16-,19?,21-/m1/s1
SMILES: C[C@]12CCC(=O)C([C@@H]1CC[C@@]3([C@@H]2CC[C@H]4[C@]3(CC=C4)C)C)(C)C
InChI: InChI=1S/C22H34O/c1-19(2)16-10-14-22(5)17(20(16,3)13-11-18(19)23)9-8-15-7-6-12-21(15,22)4/h6-7,15-17H,8-14H2,1-5H3/t15-,16-,17+,20-,21+,22+/m0/s1
SMILES: CC(C)[C@H]1[C@H]2[C@@H](C(=O)N(C2=O)CC3=CC=C(C=C3)OC)[C@@]4(N1)C5=C(C(=CC=C5)Cl)NC4=O
InChI: InChI=1S/C24H24ClN3O4/c1-12(2)19-17-18(24(27-19)15-5-4-6-16(25)20(15)26-23(24)31)22(30)28(21(17)29)11-13-7-9-14(32-3)10-8-13/h4-10,12,17-19,27H,11H2,1-3H3,(H,26,31)/t17-,18+,19+,24+/m1/s1
SMILES: C1C[C@@H]2C[C@H]1C[C@H]2CC(=O)OCC3=NOC(=C3)C4=CC=CO4
InChI: InChI=1S/C17H19NO4/c19-17(8-13-7-11-3-4-12(13)6-11)21-10-14-9-16(22-18-14)15-2-1-5-20-15/h1-2,5,9,11-13H,3-4,6-8,10H2/t11-,12+,13-/m0/s1
SMILES: CCOC1=CC=CC=C1N2C(=O)[C@@H]3[C@@H](C2=O)C4(C5=CC=CC=C5C3C6=CC=CC=C64)C(=O)[O-]
InChI: InChI=1S/C27H21NO5/c1-2-33-20-14-8-7-13-19(20)28-24(29)22-21-15-9-3-5-11-17(15)27(26(31)32,23(22)25(28)30)18-12-6-4-10-16(18)21/h3-14,21-23H,2H2,1H3,(H,31,32)/p-1/t21?,22-,23-,27?/m0/s1
SMILES: CC1=C[C@@H]2[C@](CC1)([C@]3([C@@H](C[C@H]([C@@]34CO4)O2)O)C)COC(=O)C
InChI: InChI=1S/C17H24O5/c1-10-4-5-16(8-20-11(2)18)13(6-10)22-14-7-12(19)15(16,3)17(14)9-21-17/h6,12-14,19H,4-5,7-9H2,1-3H3/t12-,13-,14-,15-,16-,17+/m1/s1
SMILES: C[C@H]1[C@@H]([C@H]([C@H](C(O1)O)O[C@@H]2[C@@H]([C@H](C=C(O2)C(=O)O)O)O)O)O
InChI: InChI=1S/C12H18O10/c1-3-6(14)8(16)9(11(19)20-3)22-12-7(15)4(13)2-5(21-12)10(17)18/h2-4,6-9,11-16,19H,1H3,(H,17,18)/t3-,4-,6-,7+,8+,9+,11?,12+/m0/s1
SMILES: C[C@@H]1[C@@H](C[C@@H]2CCC3(C[C@@H]2N1CC4=CC=CC=C4)OCCO3)OC(=O)C
InChI: InChI=1S/C21H29NO4/c1-15-20(26-16(2)23)12-18-8-9-21(24-10-11-25-21)13-19(18)22(15)14-17-6-4-3-5-7-17/h3-7,15,18-20H,8-14H2,1-2H3/t15-,18+,19+,20-/m1/s1
SMILES: CC1=CC(=CC(=C1O)C)[C@H]2C3=CC[C@H]4[C@@H]([C@@H]3C[C@@H]5[C@]2(C(=O)N(C5=O)C6=CC(=CC=C6)Cl)C7=CC=CC=C7)C(=O)N(C4=O)C8=CC=C(C=C8)C=C
InChI: InChI=1S/C42H35ClN2O5/c1-4-25-13-15-29(16-14-25)44-38(47)32-18-17-31-33(35(32)40(44)49)22-34-39(48)45(30-12-8-11-28(43)21-30)41(50)42(34,27-9-6-5-7-10-27)36(31)26-19-23(2)37(46)24(3)20-26/h4-17,19-21,32-36,46H,1,18,22H2,2-3H3/t32-,33+,34-,35-,36-,42+/m0/s1
SMILES: CCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)COC(=O)C)OC(=O)C)OC(=O)CCCCCCCCCCCCC)NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC)C(=O)OCC2=CC=CC=C2
InChI: InChI=1S/C76H132N2O14/c1-7-11-15-19-23-27-30-34-38-42-49-55-68(81)77-66(75(85)87-59-64-52-46-45-47-53-64)60-88-76-72(74(73(89-63(6)80)67(91-76)61-86-62(5)79)92-71(84)57-51-44-40-36-32-29-25-21-17-13-9-3)78-69(82)58-65(54-48-41-37-33-26-22-18-14-10-4)90-70(83)56-50-43-39-35-31-28-24-20-16-12-8-2/h45-47,52-53,65-67,72-74,76H,7-44,48-51,54-61H2,1-6H3,(H,77,81)(H,78,82)/t65-,66+,67-,72-,73-,74-,76-/m1/s1
SMILES: C1[C@H]([C@@H]([C@@H](C=C1C(=O)N[C@H](CC2=CNC3=CC=CC=C32)C(=O)N)NC(=O)NC4=CC=C(C=C4)OC(F)(F)F)O)O
InChI: InChI=1S/C26H26F3N5O6/c27-26(28,29)40-16-7-5-15(6-8-16)32-25(39)34-19-9-13(11-21(35)22(19)36)24(38)33-20(23(30)37)10-14-12-31-18-4-2-1-3-17(14)18/h1-9,12,19-22,31,35-36H,10-11H2,(H2,30,37)(H,33,38)(H2,32,34,39)/t19-,20-,21-,22-/m1/s1
SMILES: CC(C)C[C@@H]1[C@H](CCCOC2=CC=C(C[C@H](NC1=O)C(=O)NC)C=C2)C(=O)NO
InChI: InChI=1S/C21H31N3O5/c1-13(2)11-17-16(20(26)24-28)5-4-10-29-15-8-6-14(7-9-15)12-18(21(27)22-3)23-19(17)25/h6-9,13,16-18,28H,4-5,10-12H2,1-3H3,(H,22,27)(H,23,25)(H,24,26)/t16-,17+,18-/m0/s1
SMILES: CC(=CCN1C2=C(C=CC(=C2)OC)C3=C1[C@@H](N4C(=O)[C@@H]5CCCN5C(=O)[C@@]4([C@H]3O)O)C=C(C)C)C
InChI: InChI=1S/C27H33N3O5/c1-15(2)10-12-28-20-14-17(35-5)8-9-18(20)22-23(28)21(13-16(3)4)30-25(32)19-7-6-11-29(19)26(33)27(30,34)24(22)31/h8-10,13-14,19,21,24,31,34H,6-7,11-12H2,1-5H3/t19-,21-,24-,27+/m0/s1
SMILES: C[C@@H]1[C@@H](N[C@@H]([C@H](C1=O)C)C2=CC(=CC=C2)Br)C3=CC(=CC=C3)Br
InChI: InChI=1S/C19H19Br2NO/c1-11-17(13-5-3-7-15(20)9-13)22-18(12(2)19(11)23)14-6-4-8-16(21)10-14/h3-12,17-18,22H,1-2H3/t11-,12-,17-,18+/m1/s1
SMILES: C1C[C@H](OC1)CN([C@@H]2C=C([C@H]3[C@@H]([C@H]2O)OC4=CC=CC=C34)C(=O)NCCO)C(=O)CC5=CC=CC=C5
InChI: InChI=1S/C28H32N2O6/c31-13-12-29-28(34)21-16-22(26(33)27-25(21)20-10-4-5-11-23(20)36-27)30(17-19-9-6-14-35-19)24(32)15-18-7-2-1-3-8-18/h1-5,7-8,10-11,16,19,22,25-27,31,33H,6,9,12-15,17H2,(H,29,34)/t19-,22+,25-,26-,27-/m0/s1
SMILES: C1C=C2[C@@H](C[C@H]3C(=O)N(C(=O)[C@]3([C@H]2C4=CC=C(C=C4)O)C5=CC=C(C=C5)Cl)NC6=C(C=C(C=N6)C(F)(F)F)Cl)[C@@H]7[C@H]1C(=O)N(C7=O)C8=CC=CC=C8
InChI: InChI=1S/C38H27Cl2F3N4O5/c39-22-10-8-20(9-11-22)37-28(34(50)47(36(37)52)45-32-29(40)16-21(18-44-32)38(41,42)43)17-27-25(31(37)19-6-12-24(48)13-7-19)14-15-26-30(27)35(51)46(33(26)49)23-4-2-1-3-5-23/h1-14,16,18,26-28,30-31,48H,15,17H2,(H,44,45)/t26-,27+,28-,30-,31-,37+/m0/s1
SMILES: C=CC1=CC[C@]2(C(=O)C(=C(C(=O)[C@]2([C@H]1C3=C(C=CC(=C3)Br)O)Cl)Cl)Cl)Cl
InChI: InChI=1S/C18H11BrCl4O3/c1-2-8-5-6-17(22)15(25)13(20)14(21)16(26)18(17,23)12(8)10-7-9(19)3-4-11(10)24/h2-5,7,12,24H,1,6H2/t12-,17-,18+/m1/s1
SMILES: C1=CC(=CN=C1)C(=O)[C@H]2[C@H](NC(=O)N[C@@]2(C(F)(F)F)O)C3=CC=CS3
InChI: InChI=1S/C15H12F3N3O3S/c16-15(17,18)14(24)10(12(22)8-3-1-5-19-7-8)11(20-13(23)21-14)9-4-2-6-25-9/h1-7,10-11,24H,(H2,20,21,23)/t10-,11-,14-/m1/s1
SMILES: C[C@@H]1C[C@H]1C(=O)OCC(=O)C2=C(N(C(=C2)C)CC3=CC=CC=C3Cl)C
InChI: InChI=1S/C20H22ClNO3/c1-12-8-16(12)20(24)25-11-19(23)17-9-13(2)22(14(17)3)10-15-6-4-5-7-18(15)21/h4-7,9,12,16H,8,10-11H2,1-3H3/t12-,16-/m1/s1
SMILES: C1[C@@H]2C[C@@H]([C@H]1C[C@@H]2F)OCC([N+](=O)[O-])([N+](=O)[O-])F
InChI: InChI=1S/C9H12F2N2O5/c10-7-2-6-1-5(7)3-8(6)18-4-9(11,12(14)15)13(16)17/h5-8H,1-4H2/t5-,6-,7+,8+/m1/s1
SMILES: CC1=CC=C(C=C1)N[C@@H]2CCCC[C@H]2NS(=O)(=O)C3=CC=C(C=C3)C
InChI: InChI=1S/C20H26N2O2S/c1-15-7-11-17(12-8-15)21-19-5-3-4-6-20(19)22-25(23,24)18-13-9-16(2)10-14-18/h7-14,19-22H,3-6H2,1-2H3/t19-,20-/m1/s1
SMILES: C[C@H]1[C@H](O[C@H](O[C@H]1C2=CC=C(C=C2)CO)C3=CC=CC(=C3)C4=CC=CC(=C4)CNC(=O)N[C@@H](CC5=CC=CC=C5)C(=O)OC)CSC6=NN=C(S6)C
InChI: InChI=1S/C40H42N4O6S2/c1-25-35(24-51-40-44-43-26(2)52-40)49-38(50-36(25)30-17-15-28(23-45)16-18-30)33-14-8-13-32(21-33)31-12-7-11-29(19-31)22-41-39(47)42-34(37(46)48-3)20-27-9-5-4-6-10-27/h4-19,21,25,34-36,38,45H,20,22-24H2,1-3H3,(H2,41,42,47)/t25-,34-,35+,36+,38+/m0/s1
SMILES: CC1([C@]2([C@@H]3CCC[C@@H]3[C@@]1(N=N2)C4=CC=CC=C4)/C=N/O)C
InChI: InChI=1S/C17H21N3O/c1-15(2)16(11-18-21)13-9-6-10-14(13)17(15,20-19-16)12-7-4-3-5-8-12/h3-5,7-8,11,13-14,21H,6,9-10H2,1-2H3/b18-11+/t13-,14+,16-,17+/m1/s1
SMILES: C1C[C@@H]2C[C@H]1C[C@@H]2CC(=O)OCC(=O)NC3=CC=CC=C3C(=O)NCC4=CC=CC=C4
InChI: InChI=1S/C25H28N2O4/c28-23(16-31-24(29)14-20-13-18-10-11-19(20)12-18)27-22-9-5-4-8-21(22)25(30)26-15-17-6-2-1-3-7-17/h1-9,18-20H,10-16H2,(H,26,30)(H,27,28)/t18-,19+,20+/m0/s1
SMILES: CCCC[C@H]1CC(=O)O[C@@H]1O[C@@H]2C[C@@H](CC[C@H]2C(C)C)C
InChI: InChI=1S/C18H32O3/c1-5-6-7-14-11-17(19)21-18(14)20-16-10-13(4)8-9-15(16)12(2)3/h12-16,18H,5-11H2,1-4H3/t13-,14+,15+,16-,18+/m1/s1
SMILES: C[C@@H]1[C@@H](O[C@@H](O[C@@H]1C2=CC=C(C=C2)CO)C3=CC(=CC=C3)NC(=O)NC4=CC=C(C=C4)OC5=CC=CC=C5)CSC6=CC=C(C=C6)NC(=O)C
InChI: InChI=1S/C40H39N3O6S/c1-26-37(25-50-36-21-17-31(18-22-36)41-27(2)45)48-39(49-38(26)29-13-11-28(24-44)12-14-29)30-7-6-8-33(23-30)43-40(46)42-32-15-19-35(20-16-32)47-34-9-4-3-5-10-34/h3-23,26,37-39,44H,24-25H2,1-2H3,(H,41,45)(H2,42,43,46)/t26-,37+,38+,39+/m1/s1
SMILES: C1=CC(=CC=C1C2=C3C(=NC=N2)N(C=N3)[C@H]4[C@@H]([C@@H]([C@H](O4)CO)O)O)Cl
InChI: InChI=1S/C16H15ClN4O4/c17-9-3-1-8(2-4-9)11-12-15(19-6-18-11)21(7-20-12)16-14(24)13(23)10(5-22)25-16/h1-4,6-7,10,13-14,16,22-24H,5H2/t10-,13-,14-,16-/m1/s1
SMILES: COC=C([C@H]1C[C@H]2[C@]3(CCN2C[C@@H]1C=C)C4=CC=CC=C4NC3=O)C(=O)OC
InChI: InChI=1S/C22H26N2O4/c1-4-14-12-24-10-9-22(17-7-5-6-8-18(17)23-21(22)26)19(24)11-15(14)16(13-27-2)20(25)28-3/h4-8,13-15,19H,1,9-12H2,2-3H3,(H,23,26)/t14-,15-,19-,22-/m0/s1
SMILES: C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@]2(C#C[Si](C)(C)C)O[Si](C)(C)C)CCC4=C3C=CC(=C4)O
InChI: InChI=1S/C26H40O2Si2/c1-25-14-12-22-21-11-9-20(27)18-19(21)8-10-23(22)24(25)13-15-26(25,28-30(5,6)7)16-17-29(2,3)4/h9,11,18,22-24,27H,8,10,12-15H2,1-7H3/t22-,23-,24+,25+,26-/m1/s1
SMILES: CC1=CC(=O)C=C[C@]12CC[C@H]3[C@H]2CC[C@@]4([C@@H]3CC[C@]4(C)O)C
InChI: InChI=1S/C20H28O2/c1-13-12-14(21)4-10-20(13)11-5-15-16-7-9-19(3,22)18(16,2)8-6-17(15)20/h4,10,12,15-17,22H,5-9,11H2,1-3H3/t15-,16-,17-,18-,19+,20+/m1/s1
SMILES: C=C1[C@H]([C@H](C[N+](=C1C2=CC=CC=C2)C3CCCCC3)C(=O)C4=CC=CC=C4)C5=CC=CC=C5
InChI: InChI=1S/C31H32NO/c1-23-29(24-14-6-2-7-15-24)28(31(33)26-18-10-4-11-19-26)22-32(27-20-12-5-13-21-27)30(23)25-16-8-3-9-17-25/h2-4,6-11,14-19,27-29H,1,5,12-13,20-22H2/q+1/t28-,29-/m0/s1