EdisonScientific/glyph-datasets huggingface dataset:
SMILES: CC1=CC=C(C=C1)[C@H]2[C@H]3[C@@]([C@@H](CS3(=O)=O)[N+](=O)[O-])(OC4=C2C(=O)CC(C4)(C)C)C
InChI: InChI=1S/C21H25NO6S/c1-12-5-7-13(8-6-12)17-18-14(23)9-20(2,3)10-15(18)28-21(4)16(22(24)25)11-29(26,27)19(17)21/h5-8,16-17,19H,9-11H2,1-4H3/t16-,17-,19+,21-/m1/s1
SMILES: C[C@]12CCCC[C@@H]1CC[C@@H]3[C@@H]2CC[C@]\4([C@H]3CC(=O)/C4=C\C=NC5=CC=C(C=C5)O)C
InChI: InChI=1S/C27H35NO2/c1-26-14-4-3-5-18(26)6-11-21-22(26)12-15-27(2)23(25(30)17-24(21)27)13-16-28-19-7-9-20(29)10-8-19/h7-10,13,16,18,21-22,24,29H,3-6,11-12,14-15,17H2,1-2H3/b23-13+,28-16?/t18-,21-,22+,24+,26+,27-/m1/s1
SMILES: C[C@H]1[C@@H]2[C@H]([C@@H]([C@@H](O1)O[C@H]3[C@H]4[C@@H]([C@@H](O[C@H]3OCC5=CC=CC=C5)C)OC(O4)(C)C)N)OC(O2)(C)C
InChI: InChI=1S/C25H37NO8/c1-13-17-19(33-24(3,4)31-17)16(26)22(28-13)30-21-20-18(32-25(5,6)34-20)14(2)29-23(21)27-12-15-10-8-7-9-11-15/h7-11,13-14,16-23H,12,26H2,1-6H3/t13-,14-,16-,17+,18+,19-,20+,21-,22-,23+/m0/s1
SMILES: CCOC(=O)[C@H]\1[C@H]([C@@H]([C@@](C/C1=N/NC2=CC=CC=C2)(C)O)C(=O)OCC)C3=CC=CC=C3
InChI: InChI=1S/C25H30N2O5/c1-4-31-23(28)21-19(27-26-18-14-10-7-11-15-18)16-25(3,30)22(24(29)32-5-2)20(21)17-12-8-6-9-13-17/h6-15,20-22,26,30H,4-5,16H2,1-3H3/b27-19-/t20-,21-,22-,25+/m1/s1
SMILES: CN1C2=CC(=C(C=C2N=C(C1=O)CCN3C(=O)N4CC=C5[C@H](N4C3=O)C[C@H]6C(=O)N(C(=O)[C@]6([C@H]5C7=CC(=C(C(=C7)Br)O)OC)C8=CC=C(C=C8)Cl)NC9=C(C=C(C=N9)C(F)(F)F)Cl)OC)OC
InChI: InChI=1S/C44H36BrCl2F3N8O9/c1-54-31-18-33(66-3)32(65-2)17-29(31)52-28(39(54)61)10-11-55-41(63)56-12-9-24-30(58(56)42(55)64)16-25-38(60)57(53-37-27(47)15-22(19-51-37)44(48,49)50)40(62)43(25,21-5-7-23(46)8-6-21)35(24)20-13-26(45)36(59)34(14-20)67-4/h5-9,13-15,17-19,25,30,35,59H,10-12,16H2,1-4H3,(H,51,53)/t25-,30+,35-,43+/m0/s1
SMILES: CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)OP(=O)(NCC3=CC=C(C=C3)N(C)CCCl)O)O
InChI: InChI=1S/C20H30ClN4O13P3/c1-13-11-25(20(28)23-19(13)27)18-9-16(26)17(36-18)12-35-40(31,32)38-41(33,34)37-39(29,30)22-10-14-3-5-15(6-4-14)24(2)8-7-21/h3-6,11,16-18,26H,7-10,12H2,1-2H3,(H,31,32)(H,33,34)(H2,22,29,30)(H,23,27,28)/t16-,17+,18+/m0/s1
SMILES: CC1([C@@H]2C[C@H]1[C@@]([C@H](C2)O)(CN(C3=CC=CC=C3)C4=CC=CC=C4)O)C
InChI: InChI=1S/C22H27NO2/c1-21(2)16-13-19(21)22(25,20(24)14-16)15-23(17-9-5-3-6-10-17)18-11-7-4-8-12-18/h3-12,16,19-20,24-25H,13-15H2,1-2H3/t16-,19-,20+,22-/m1/s1
SMILES: CC(=O)NC1=C(C=CC(=C1)CO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)COC(=O)CCC3=CC=CC=C3)O[C@@H]4[C@@H]([C@H]([C@H]5[C@H](O4)COC(O5)C6=CC=CC=C6)O)O)O)O)Cl
InChI: InChI=1S/C37H42ClNO13/c1-20(40)39-25-16-22(12-14-24(25)38)17-47-36-31(44)29(42)34(26(49-36)18-46-28(41)15-13-21-8-4-2-5-9-21)52-37-32(45)30(43)33-27(50-37)19-48-35(51-33)23-10-6-3-7-11-23/h2-12,14,16,26-27,29-37,42-45H,13,15,17-19H2,1H3,(H,39,40)/t26-,27-,29-,30-,31-,32-,33-,34-,35?,36-,37-/m1/s1
SMILES: CC(C)(C)N1C(=O)[C@@H]2[C@@H]([NH2+][C@@]3([C@@H]2C1=O)C4=C(C=CC(=C4)F)NC3=O)CCC(=O)[O-]
InChI: InChI=1S/C20H22FN3O5/c1-19(2,3)24-16(27)14-12(6-7-13(25)26)23-20(15(14)17(24)28)10-8-9(21)4-5-11(10)22-18(20)29/h4-5,8,12,14-15,23H,6-7H2,1-3H3,(H,22,29)(H,25,26)/t12-,14+,15-,20+/m0/s1
SMILES: COC(=O)C1=C(N2[C@H](C[Se]1)[C@@H](C2=O)NC(=O)CC3=CC=CC=C3)C(=O)O
InChI: InChI=1S/C17H16N2O6Se/c1-25-17(24)14-13(16(22)23)19-10(8-26-14)12(15(19)21)18-11(20)7-9-5-3-2-4-6-9/h2-6,10,12H,7-8H2,1H3,(H,18,20)(H,22,23)/t10-,12+/m1/s1
SMILES: COC1=C(C=CC(=C1)/C=C/CO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO[C@H]3[C@@H]([C@](CO3)(CO)O)O)O)O)O)O
InChI: InChI=1S/C21H30O12/c1-29-13-7-11(4-5-12(13)23)3-2-6-30-19-17(26)16(25)15(24)14(33-19)8-31-20-18(27)21(28,9-22)10-32-20/h2-5,7,14-20,22-28H,6,8-10H2,1H3/b3-2+/t14-,15-,16+,17-,18+,19-,20-,21-/m1/s1
SMILES: CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@H]2[C@@H]([C@@H]3C[C@H]4C5=CC(=C(C=C5CCN4C(=O)C3=CO2)OC)OC(=O)C)C=C)OC(=O)C)OC(=O)C)OC(=O)C
InChI: InChI=1S/C35H41NO15/c1-8-22-24-12-26-23-13-28(46-17(3)38)27(43-7)11-21(23)9-10-36(26)33(42)25(24)14-45-34(22)51-35-32(49-20(6)41)31(48-19(5)40)30(47-18(4)39)29(50-35)15-44-16(2)37/h8,11,13-14,22,24,26,29-32,34-35H,1,9-10,12,15H2,2-7H3/t22-,24+,26+,29-,30-,31+,32-,34+,35+/m1/s1
SMILES: CCOC(=O)[C@]1(C[C@]2(CCC[C@]23C4=C(CCN3C1=O)C5=CC=CC=C5N4CC6=CC=CC=C6)C)O
InChI: InChI=1S/C29H32N2O4/c1-3-35-26(33)28(34)19-27(2)15-9-16-29(27)24-22(14-17-31(29)25(28)32)21-12-7-8-13-23(21)30(24)18-20-10-5-4-6-11-20/h4-8,10-13,34H,3,9,14-19H2,1-2H3/t27-,28-,29+/m1/s1
SMILES: CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)N2C=C(C3=C2N=CC=C3)C4=C(C(=O)N(C4=O)COCC5=CC=CC=C5)C6=CN(C7=CC=CC=C76)S(=O)(=O)C8=CC=CC=C8)OC(=O)C)OC(=O)C)OC(=O)C
InChI: InChI=1S/C47H42N4O14S/c1-27(52)61-25-38-41(62-28(2)53)42(63-29(3)54)43(64-30(4)55)47(65-38)49-22-35(34-19-13-21-48-44(34)49)39-40(46(57)50(45(39)56)26-60-24-31-14-7-5-8-15-31)36-23-51(37-20-12-11-18-33(36)37)66(58,59)32-16-9-6-10-17-32/h5-23,38,41-43,47H,24-26H2,1-4H3/t38-,41-,42+,43-,47-/m1/s1
SMILES: CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)NC2=C(C(=O)N(C(=N2)SC)C)C=O)OC(=O)C)OC(=O)C)OC(=O)C
InChI: InChI=1S/C21H27N3O11S/c1-9(26)31-8-14-15(32-10(2)27)16(33-11(3)28)17(34-12(4)29)19(35-14)22-18-13(7-25)20(30)24(5)21(23-18)36-6/h7,14-17,19,22H,8H2,1-6H3/t14-,15-,16+,17-,19-/m1/s1
SMILES: C[C@@H]1CC(=O)[C@@H]([C@H]1C[N+](=O)[O-])CC(=O)OCC2=CC(=O)OC3=C2C=CC(=C3C)C
InChI: InChI=1S/C21H23NO7/c1-11-4-5-15-14(7-20(25)29-21(15)13(11)3)10-28-19(24)8-16-17(9-22(26)27)12(2)6-18(16)23/h4-5,7,12,16-17H,6,8-10H2,1-3H3/t12-,16-,17+/m1/s1
SMILES: CCCCCCCCCC(CCCCCCCCCC(=O)OC)O[C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)CC(=O)OC
InChI: InChI=1S/C37H62O14/c1-7-8-9-10-12-15-18-21-29(22-19-16-13-11-14-17-20-23-31(41)44-5)49-37-36(51-33(43)24-32(42)45-6)35(48-28(4)40)34(47-27(3)39)30(50-37)25-46-26(2)38/h29-30,34-37H,7-25H2,1-6H3/t29?,30-,34-,35+,36+,37-/m0/s1
SMILES: CN1C[C@H]2C[C@@H](CC[C@]2(C1)C3=CC(=C(C=C3)OC)OC)NC(=O)C4=CC(=C(C=C4)C(F)(F)F)F.C(=O)(C(F)(F)F)O
InChI: InChI=1S/C25H28F4N2O3.C2HF3O2/c1-31-13-17-11-18(30-23(32)15-4-6-19(20(26)10-15)25(27,28)29)8-9-24(17,14-31)16-5-7-21(33-2)22(12-16)34-3;3-2(4,5)1(6)7/h4-7,10,12,17-18H,8-9,11,13-14H2,1-3H3,(H,30,32);(H,6,7)/t17-,18-,24+;/m1./s1
SMILES: COC1=CC2=C(C(=C1)OC)N[C@H]([C@@H]3[C@H]2C=CC3)C4=CC=C(C=C4)C(=O)O
InChI: InChI=1S/C21H21NO4/c1-25-14-10-17-15-4-3-5-16(15)19(22-20(17)18(11-14)26-2)12-6-8-13(9-7-12)21(23)24/h3-4,6-11,15-16,19,22H,5H2,1-2H3,(H,23,24)/t15-,16+,19+/m1/s1
SMILES: C[C@H]1CCCC[C@H]1NC(=O)CN2C(=O)[C@@]3(CCC4=CC=CC=C43)NC2=O
InChI: InChI=1S/C20H25N3O3/c1-13-6-2-5-9-16(13)21-17(24)12-23-18(25)20(22-19(23)26)11-10-14-7-3-4-8-15(14)20/h3-4,7-8,13,16H,2,5-6,9-12H2,1H3,(H,21,24)(H,22,26)/t13-,16+,20-/m0/s1
SMILES: C1C=C2[C@@H](C[C@H]3C(=O)N(C(=O)[C@]3([C@H]2C4=C(C=CC(=C4)Cl)O)C5=CC=CC=C5)C6=CC(=CC=C6)Cl)[C@@H]7[C@H]1C(=O)N(C7=O)CCC8=CC=C(C=C8)O
InChI: InChI=1S/C40H32Cl2N2O6/c41-24-7-4-8-26(19-24)44-37(48)32-21-30-28(14-15-29-34(30)38(49)43(36(29)47)18-17-22-9-12-27(45)13-10-22)35(31-20-25(42)11-16-33(31)46)40(32,39(44)50)23-5-2-1-3-6-23/h1-14,16,19-20,29-30,32,34-35,45-46H,15,17-18,21H2/t29-,30+,32-,34-,35+,40+/m0/s1
SMILES: C[C@]12CC[C@H]3[C@H]([C@@H]1CC=C([C@]2(CCl)O)Cl)CCC4=CC(=O)CC[C@H]34
InChI: InChI=1S/C20H26Cl2O2/c1-19-9-8-15-14-5-3-13(23)10-12(14)2-4-16(15)17(19)6-7-18(22)20(19,24)11-21/h7,10,14-17,24H,2-6,8-9,11H2,1H3/t14-,15+,16+,17-,19-,20-/m0/s1
SMILES: CC(C)(C)[Si]1([C@@H]2CCC=C3[C@H]2[C@H](O1)CCC3)C(C)(C)C
InChI: InChI=1S/C18H32OSi/c1-17(2,3)20(18(4,5)6)15-12-8-10-13-9-7-11-14(19-20)16(13)15/h10,14-16H,7-9,11-12H2,1-6H3/t14-,15-,16+/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)CCCCCNC(=O)C)CN5CCC[C@H]5COC
InChI: InChI=1S/C40H53N3O6/c1-28-37(25-43-21-9-14-36(43)27-47-3)48-40(49-39(28)32-18-16-30(26-44)17-19-32)35-13-8-12-34(23-35)33-11-7-10-31(22-33)24-42-38(46)15-5-4-6-20-41-29(2)45/h7-8,10-13,16-19,22-23,28,36-37,39-40,44H,4-6,9,14-15,20-21,24-27H2,1-3H3,(H,41,45)(H,42,46)/t28-,36+,37+,39+,40+/m1/s1
SMILES: C[C@]12CC[C@@H](C[C@@H]1CC[C@H]3[C@@H]2CC[C@]4([C@@H]3CCC4=O)C)OC(=O)CCC(=O)[O-]
InChI: InChI=1S/C23H34O5/c1-22-11-9-15(28-21(27)8-7-20(25)26)13-14(22)3-4-16-17-5-6-19(24)23(17,2)12-10-18(16)22/h14-18H,3-13H2,1-2H3,(H,25,26)/p-1/t14-,15-,16+,17+,18-,22-,23-/m0/s1
SMILES: CCCC(CCC)C([C@@H]1C=C(C[C@H]1N=C(N)N)C(=O)OCC)NC(=O)C
InChI: InChI=1S/C19H34N4O3/c1-5-8-13(9-6-2)17(22-12(4)24)15-10-14(18(25)26-7-3)11-16(15)23-19(20)21/h10,13,15-17H,5-9,11H2,1-4H3,(H,22,24)(H4,20,21,23)/t15-,16-,17?/m1/s1
SMILES: C[C@@H]1C[C@]2([C@@]1(CC3=CC=CC=C32)COC(=O)C(C)(C)C)C
InChI: InChI=1S/C19H26O2/c1-13-10-18(5)15-9-7-6-8-14(15)11-19(13,18)12-21-16(20)17(2,3)4/h6-9,13H,10-12H2,1-5H3/t13-,18-,19+/m1/s1
SMILES: CCCCCCN(CCCCCC)S[C@H]1[C@@H]([C@H]([C@@H](O1)[C@@H](COC(=O)C2=CC=CC=C2)OC(=O)C3=CC=CC=C3)OC(=O)C4=CC=CC=C4)OC(=O)C5=CC=CC=C5
InChI: InChI=1S/C46H53NO9S/c1-3-5-7-21-31-47(32-22-8-6-4-2)57-46-41(55-45(51)37-29-19-12-20-30-37)40(54-44(50)36-27-17-11-18-28-36)39(56-46)38(53-43(49)35-25-15-10-16-26-35)33-52-42(48)34-23-13-9-14-24-34/h9-20,23-30,38-41,46H,3-8,21-22,31-33H2,1-2H3/t38-,39+,40+,41-,46+/m1/s1
SMILES: C1=CC=C(C=C1)COC[C@@H]2[C@@H]([C@@H]([C@H]([C@H](O2)OC[C@H]([C@H](C3=CC=NO3)OCC4=CC=CC=C4)O)OCC5=CC=CC=C5)OCC6=CC=CC=C6)OCC7=CC=CC=C7
InChI: InChI=1S/C47H49NO9/c49-40(43(41-26-27-48-57-41)51-29-36-18-8-2-9-19-36)33-55-47-46(54-32-39-24-14-5-15-25-39)45(53-31-38-22-12-4-13-23-38)44(52-30-37-20-10-3-11-21-37)42(56-47)34-50-28-35-16-6-1-7-17-35/h1-27,40,42-47,49H,28-34H2/t40-,42-,43-,44+,45+,46-,47+/m1/s1
SMILES: C[C@]1([C@@H]2[C@H](C3=CC=CC=C3OC2=O)C4=C(S1)NC(=O)S4)C(=O)[O-]
InChI: InChI=1S/C15H11NO5S2/c1-15(13(18)19)9-8(10-11(23-15)16-14(20)22-10)6-4-2-3-5-7(6)21-12(9)17/h2-5,8-9H,1H3,(H,16,20)(H,18,19)/p-1/t8-,9+,15-/m0/s1
SMILES: C[C@@]12CC[C@@]3([C@@H]([C@H]1[C@H]4C(C2)OC(=O)C4=C)CC[C@H]5[C@]3(CC(=O)[C@@H]6[C@@]5(CCC(=O)C6(C)C)C)C)C
InChI: InChI=1S/C30H42O4/c1-16-22-19(34-25(16)33)15-27(4)12-13-29(6)17(23(22)27)8-9-20-28(5)11-10-21(32)26(2,3)24(28)18(31)14-30(20,29)7/h17,19-20,22-24H,1,8-15H2,2-7H3/t17-,19?,20-,22-,23+,24+,27+,28-,29-,30-/m1/s1
SMILES: CC1(OC[C@@H](O1)[C@@H]2[C@@H]([C@@H]3[C@H](O2)OC(O3)(C)C)OCC(CN(C4CCCCC4)C5CCCCC5)O)C
InChI: InChI=1S/C27H47NO7/c1-26(2)31-17-21(33-26)22-23(24-25(32-22)35-27(3,4)34-24)30-16-20(29)15-28(18-11-7-5-8-12-18)19-13-9-6-10-14-19/h18-25,29H,5-17H2,1-4H3/t20?,21-,22-,23+,24-,25-/m1/s1
SMILES: C[C@@H]1[C@@H]([C@@H]([C@H]([C@H](O1)O[C@H]2[C@H]3[C@@H](C4=C2C=C5C=C[C@@](C5=C4)([C@H]6COC(=O)O6)O)[C@]7(C(=O)C=CC8=C7C=C(C=C8C)OC)C(=O)O3)NC)O)O
InChI: InChI=1S/C35H35NO12/c1-14-9-17(43-4)11-22-18(14)5-6-23(37)35(22)25-19-12-21-16(7-8-34(21,42)24-13-44-33(41)46-24)10-20(19)29(30(25)48-32(35)40)47-31-26(36-3)28(39)27(38)15(2)45-31/h5-12,15,24-31,36,38-39,42H,13H2,1-4H3/t15-,24-,25-,26-,27+,28-,29-,30-,31-,34-,35+/m1/s1
SMILES: CCCCCCCCCCCC(=O)N(CCOCCO)[C@H]1CC(=NOCC)C2=C[C@@H]([C@H]([C@H]3[C@@H]2[C@@]1(OC4=C3C=C(C=C4)OCC=C)OCC=C)CCCCO)CCCCO
InChI: InChI=1S/C48H76N2O9/c1-5-9-10-11-12-13-14-15-16-23-45(54)50(26-32-55-33-29-53)44-36-42(49-58-8-4)40-34-37(21-17-19-27-51)39(22-18-20-28-52)46-41-35-38(56-30-6-2)24-25-43(41)59-48(44,47(40)46)57-31-7-3/h6-7,24-25,34-35,37,39,44,46-47,51-53H,2-3,5,8-23,26-33,36H2,1,4H3/t37-,39+,44-,46+,47+,48+/m0/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)C5=CC=CC=C5)CSC6=NC=CC=N6
InChI: InChI=1S/C37H35N3O4S/c1-25-33(24-45-37-38-18-7-19-39-37)43-36(44-34(25)28-16-14-26(23-41)15-17-28)32-13-6-12-31(21-32)30-11-5-8-27(20-30)22-40-35(42)29-9-3-2-4-10-29/h2-21,25,33-34,36,41H,22-24H2,1H3,(H,40,42)/t25-,33+,34+,36+/m1/s1
SMILES: C1CN2[C@H]([C@H]3CC(=CC[C@H]3C2=O)Cl)C4=C1C5=CC=CC=C5N4
InChI: InChI=1S/C18H17ClN2O/c19-10-5-6-13-14(9-10)17-16-12(7-8-21(17)18(13)22)11-3-1-2-4-15(11)20-16/h1-5,13-14,17,20H,6-9H2/t13-,14+,17-/m1/s1
SMILES: C[C@H]([C@@H]1[C@H]2CC(=C(N2C1=O)C(=O)OCC=C)C3=CSC(=C3)C(=O)N)O
InChI: InChI=1S/C17H18N2O5S/c1-3-4-24-17(23)14-10(9-5-12(15(18)21)25-7-9)6-11-13(8(2)20)16(22)19(11)14/h3,5,7-8,11,13,20H,1,4,6H2,2H3,(H2,18,21)/t8-,11-,13-/m1/s1
SMILES: C1C[C@H]2[C@@H](CCC3=C2C=CC(=C3)O)[C@H]4[C@@H]1C(CC4)O
InChI: InChI=1S/C17H22O2/c18-11-2-4-12-10(9-11)1-3-14-13(12)5-6-16-15(14)7-8-17(16)19/h2,4,9,13-19H,1,3,5-8H2/t13-,14-,15+,16-,17?/m1/s1
SMILES: C1[C@H]2[C@@H](CS1(=O)=O)N(C(=O)CN2CC3=CC=C(C=C3)F)C4=CC=CC=C4
InChI: InChI=1S/C19H19FN2O3S/c20-15-8-6-14(7-9-15)10-21-11-19(23)22(16-4-2-1-3-5-16)18-13-26(24,25)12-17(18)21/h1-9,17-18H,10-13H2/t17-,18+/m0/s1
SMILES: CC1CC(C(=O)[C@]2(C1C[C@@H]3[C@@]4(C2C([C@H](C([C@@H]4CC(=O)O3)C)OC)OC(=O)C)C)C)O
InChI: InChI=1S/C23H34O7/c1-10-7-15(25)21(27)23(5)13(10)8-16-22(4)14(9-17(26)30-16)11(2)18(28-6)19(20(22)23)29-12(3)24/h10-11,13-16,18-20,25H,7-9H2,1-6H3/t10?,11?,13?,14-,15?,16+,18-,19?,20?,22+,23-/m0/s1
SMILES: COC1=CC=C(C=C1)C(=O)NN2C(=O)[C@H]3[C@H]4C=C[C@@H]([C@@H]3C2=O)O4
InChI: InChI=1S/C16H14N2O5/c1-22-9-4-2-8(3-5-9)14(19)17-18-15(20)12-10-6-7-11(23-10)13(12)16(18)21/h2-7,10-13H,1H3,(H,17,19)/t10-,11+,12-,13-/m0/s1
SMILES: C1=CC=C2C=C(C=CC2=C1)NC(=O)[C@H]3[C@H]4C=C[C@@H]([C@@H]3C(=O)[O-])O4
InChI: InChI=1S/C18H15NO4/c20-17(15-13-7-8-14(23-13)16(15)18(21)22)19-12-6-5-10-3-1-2-4-11(10)9-12/h1-9,13-16H,(H,19,20)(H,21,22)/p-1/t13-,14+,15+,16+/m1/s1
SMILES: C1[C@@H]([C@H](CN1)CN(CC2=CC=CC(=C2)CN)C3=CC=C(C=C3)Cl)CC4=CC=CC=C4
InChI: InChI=1S/C26H30ClN3/c27-25-9-11-26(12-10-25)30(18-22-8-4-7-21(13-22)15-28)19-24-17-29-16-23(24)14-20-5-2-1-3-6-20/h1-13,23-24,29H,14-19,28H2/t23-,24+/m0/s1
SMILES: C1CC(C2=C(C1)C=CC=N2)N(C[C@H]3C[C@H]3CN)CC4=NC5=CC=CC=C5N4
InChI: InChI=1S/C22H27N5/c23-12-16-11-17(16)13-27(14-21-25-18-7-1-2-8-19(18)26-21)20-9-3-5-15-6-4-10-24-22(15)20/h1-2,4,6-8,10,16-17,20H,3,5,9,11-14,23H2,(H,25,26)/t16-,17+,20?/m0/s1
SMILES: C1=CC=C(C=C1)C2=NN3C(=O)[C@H]([C@H](N=C3O2)C4=CC=C(C=C4)Cl)N
InChI: InChI=1S/C17H13ClN4O2/c18-12-8-6-10(7-9-12)14-13(19)16(23)22-17(20-14)24-15(21-22)11-4-2-1-3-5-11/h1-9,13-14H,19H2/t13-,14+/m0/s1
SMILES: C[C@@H]1CC(=O)[C@@H]2[C@@H]3[C@H]1[C@]2(CC(=O)[C@H](C3(C)C)OC(=O)C)C
InChI: InChI=1S/C17H24O4/c1-8-6-10(19)13-14-12(8)17(13,5)7-11(20)15(16(14,3)4)21-9(2)18/h8,12-15H,6-7H2,1-5H3/t8-,12+,13-,14+,15-,17-/m1/s1
SMILES: CC[C@@H]1[C@@]([C@@H]([C@H](N(C[C@@H](C[C@@]([C@@H]([C@H]([C@@H]([C@H](C(=O)O1)C)O)C)O[C@H]2[C@@H]([C@H](C[C@H](O2)C)N(C)C)O)(C)OC3=CCCCC3)C)C)C)O)(C)O
InChI: InChI=1S/C36H66N2O9/c1-12-28-36(8,43)31(41)25(6)38(11)20-21(2)19-35(7,47-26-16-14-13-15-17-26)32(23(4)29(39)24(5)33(42)45-28)46-34-30(40)27(37(9)10)18-22(3)44-34/h16,21-25,27-32,34,39-41,43H,12-15,17-20H2,1-11H3/t21-,22-,23+,24-,25-,27+,28-,29+,30-,31-,32-,34+,35-,36-/m1/s1
SMILES: C[C@]12/C=C\[C@@H](C(C[C@H]([C@H]1[C@@H](C(=O)C=C2)COC)S(=O)(=O)C3=CC=CC=C3)(C)C)O[Si](C)(C)C(C)(C)C
InChI: InChI=1S/C29H44O5SSi/c1-27(2,3)36(8,9)34-25-16-18-29(6)17-15-23(30)22(20-33-7)26(29)24(19-28(25,4)5)35(31,32)21-13-11-10-12-14-21/h10-18,22,24-26H,19-20H2,1-9H3/b18-16-/t22-,24-,25+,26-,29+/m1/s1
SMILES: CC1=C(C=C(C=C1)N2C(=O)[C@H]3CC=C4[C@H]([C@H]3C2=O)C[C@@H]5[C@H]([C@H]4C6=C(C=C(C=C6)O)OC)C(=O)N(C5=O)C7=CC(=C(C=C7)C)Cl)Cl
InChI: InChI=1S/C35H30Cl2N2O6/c1-16-4-6-18(12-26(16)36)38-32(41)23-11-10-21-24(30(23)34(38)43)15-25-31(29(21)22-9-8-20(40)14-28(22)45-3)35(44)39(33(25)42)19-7-5-17(2)27(37)13-19/h4-10,12-14,23-25,29-31,40H,11,15H2,1-3H3/t23-,24+,25+,29+,30-,31+/m0/s1
SMILES: C[C@H](CCS(=N)(=O)C1=CC=CC=C1)[C@@H]2CC[C@@H]\3[C@@]2(CCC/C3=C\C=C/4\C[C@H](C[C@@H](C4=C)O)O)C
InChI: InChI=1S/C29H41NO3S/c1-20(15-17-34(30,33)25-9-5-4-6-10-25)26-13-14-27-22(8-7-16-29(26,27)3)11-12-23-18-24(31)19-28(32)21(23)2/h4-6,9-12,20,24,26-28,30-32H,2,7-8,13-19H2,1,3H3/b22-11+,23-12-/t20-,24-,26+,27+,28+,29-,34?/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)C4=C(C(=C(C(=C4F)F)F)F)F)CN5[C@@H]6CCCC[C@@H]6CC[C@@H]5C(=O)NC(C)(C)C
InChI: InChI=1S/C40H46F5N3O5/c1-21-29(19-48-27-11-6-5-8-23(27)16-17-28(48)37(50)47-40(2,3)4)52-39(53-36(21)24-14-12-22(20-49)13-15-24)25-9-7-10-26(18-25)46-38(51)30-31(41)33(43)35(45)34(44)32(30)42/h7,9-10,12-15,18,21,23,27-29,36,39,49H,5-6,8,11,16-17,19-20H2,1-4H3,(H,46,51)(H,47,50)/t21-,23+,27+,28+,29+,36+,39+/m0/s1
SMILES: CC1=CC=CC=C1N2C(=O)[C@H]3[C@H](N(O[C@@H]3C2=O)C4=CC=CC=C4)CC(C)C
InChI: InChI=1S/C22H24N2O3/c1-14(2)13-18-19-20(27-24(18)16-10-5-4-6-11-16)22(26)23(21(19)25)17-12-8-7-9-15(17)3/h4-12,14,18-20H,13H2,1-3H3/t18-,19+,20+/m1/s1
SMILES: COC(=O)C1=COC(C2C1CC=C2CO)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O
InChI: InChI=1S/C17H24O10/c1-24-15(23)9-6-25-16(11-7(4-18)2-3-8(9)11)27-17-14(22)13(21)12(20)10(5-19)26-17/h2,6,8,10-14,16-22H,3-5H2,1H3/t8?,10-,11?,12-,13+,14-,16?,17+/m1/s1
SMILES: C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=C(C=C3C4=C2OC(=O)C5=CC(=C(C(=C54)OC3=O)O)OC)OC)OC(=O)C)OC(=O)C)O
InChI: InChI=1S/C26H24O14/c1-8-17(29)22(36-9(2)27)23(37-10(3)28)26(35-8)40-19-14(34-5)7-12-16-15-11(25(32)39-21(16)19)6-13(33-4)18(30)20(15)38-24(12)31/h6-8,17,22-23,26,29-30H,1-5H3/t8-,17-,22+,23+,26-/m0/s1
SMILES: CC(C)[Si](C(C)C)(C(C)C)OC1=CC2=C[C@H]3CC([C@@H]([C@H]3[C@@]2(C1)C)O[Si](C)(C)C)(C)C
InChI: InChI=1S/C26H48O2Si2/c1-17(2)30(18(3)4,19(5)6)27-22-14-21-13-20-15-25(7,8)24(28-29(10,11)12)23(20)26(21,9)16-22/h13-14,17-20,23-24H,15-16H2,1-12H3/t20-,23-,24+,26+/m0/s1
SMILES: COC1=CC=CC=C1[C@@H]2[C@H]3[C@@H](C(=O)N(C3=O)C4=CC=CC=C4)N5N2CCC5
InChI: InChI=1S/C21H21N3O3/c1-27-16-11-6-5-10-15(16)18-17-19(23-13-7-12-22(18)23)21(26)24(20(17)25)14-8-3-2-4-9-14/h2-6,8-11,17-19H,7,12-13H2,1H3/t17-,18+,19-/m0/s1
SMILES: C1[C@H](C[C@H]([C@H]1CO)O)N2C=C(C(=O)NC2=O)/C=C/Br
InChI: InChI=1S/C12H15BrN2O4/c13-2-1-7-5-15(12(19)14-11(7)18)9-3-8(6-16)10(17)4-9/h1-2,5,8-10,16-17H,3-4,6H2,(H,14,18,19)/b2-1+/t8-,9-,10-/m1/s1
SMILES: C1[C@H]2[C@@H]([C@H](S1)C(SC3=CC=CC=C3)SC4=CC=CC=C4)N(C(=O)N2CC5=CC=CC=C5)CC6=CC=CC=C6
InChI: InChI=1S/C32H30N2OS3/c35-32-33(21-24-13-5-1-6-14-24)28-23-36-30(29(28)34(32)22-25-15-7-2-8-16-25)31(37-26-17-9-3-10-18-26)38-27-19-11-4-12-20-27/h1-20,28-31H,21-23H2/t28-,29-,30-/m0/s1
SMILES: CCOC(=O)C1(CC[C@@H]2C3=C(CC[C@@]3(CC[C@]2(C1=O)C)C)[C@H](C)COCC4=CC=C(C=C4)OC)CI
InChI: InChI=1S/C30H41IO5/c1-6-36-27(33)30(19-31)14-12-24-25-23(11-13-28(25,3)15-16-29(24,4)26(30)32)20(2)17-35-18-21-7-9-22(34-5)10-8-21/h7-10,20,24H,6,11-19H2,1-5H3/t20-,24-,28-,29-,30?/m1/s1
SMILES: C[C@H]1CCC[C@]2(C1=C[C@H]3[C@@H](C2)OC(=O)[C@H]3CN4CCCC(C4)(C)C)C
InChI: InChI=1S/C22H35NO2/c1-15-7-5-9-22(4)12-19-16(11-18(15)22)17(20(24)25-19)13-23-10-6-8-21(2,3)14-23/h11,15-17,19H,5-10,12-14H2,1-4H3/t15-,16+,17-,19+,22+/m0/s1
SMILES: CC(C)(C)OC(=O)N1[C@@H]2[C@@](C[C@H](N2C(=O)OCC3=CC=CC=C3)C(=O)OC)(C4=CC=CC=C41)[Se]C5=CC=CC=C5
InChI: InChI=1S/C31H32N2O6Se/c1-30(2,3)39-29(36)32-24-18-12-11-17-23(24)31(40-22-15-9-6-10-16-22)19-25(26(34)37-4)33(27(31)32)28(35)38-20-21-13-7-5-8-14-21/h5-18,25,27H,19-20H2,1-4H3/t25-,27-,31+/m0/s1
SMILES: C/C=C\C1=C(N2[C@@H]([C@@H](C2=O)NC(=O)[C@@H](C3=CC=C(C=C3)O)NC(=O)OC(C)(C)C)SC1)C(=O)OC(C4=CC=CC=C4)C5=CC=CC=C5
InChI: InChI=1S/C36H37N3O7S/c1-5-12-25-21-47-33-28(37-31(41)27(22-17-19-26(40)20-18-22)38-35(44)46-36(2,3)4)32(42)39(33)29(25)34(43)45-30(23-13-8-6-9-14-23)24-15-10-7-11-16-24/h5-20,27-28,30,33,40H,21H2,1-4H3,(H,37,41)(H,38,44)/b12-5-/t27-,28-,33-/m1/s1
SMILES: C[C@@H]1CC[C@@]2(C[C@H]1C3=CC4=C(C=C3O2)[C@H]5C[C@@](O4)(CC[C@@H]5C)C(C)C)C(C)C
InChI: InChI=1S/C26H38O2/c1-15(2)25-9-7-17(5)21(13-25)19-12-24-20(11-23(19)27-25)22-14-26(28-24,16(3)4)10-8-18(22)6/h11-12,15-18,21-22H,7-10,13-14H2,1-6H3/t17-,18+,21-,22+,25-,26+
SMILES: CC1=C([C@@H]2C(CN3N2[C@@]1(C(=O)[C@H]([C@@H]3C4=CC=C(C=C4)OC)C5=CC=CC=C5)C)(C)C)C6=CC=CC=C6
InChI: InChI=1S/C32H34N2O2/c1-21-26(22-12-8-6-9-13-22)29-31(2,3)20-33-28(24-16-18-25(36-5)19-17-24)27(23-14-10-7-11-15-23)30(35)32(21,4)34(29)33/h6-19,27-29H,20H2,1-5H3/t27-,28-,29+,32-/m0/s1
SMILES: C[C@]12CC[C@H](C[C@@H]1CC[C@@H]3[C@@H]2CC[C@]4([C@@H]3CC[C@@H]4[NH2+]CC[NH3+])C)O
InChI: InChI=1S/C21H38N2O/c1-20-9-7-15(24)13-14(20)3-4-16-17-5-6-19(23-12-11-22)21(17,2)10-8-18(16)20/h14-19,23-24H,3-13,22H2,1-2H3/p+2/t14-,15+,16-,17+,18-,19-,20-,21-/m0/s1
SMILES: CC(=O)OC[C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)OC[C@@H]2[C@@H]([C@@H]([C@H]([C@@H](O2)OC)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C
InChI: InChI=1S/C27H38O18/c1-11(28)36-9-18-20(38-12(2)29)23(41-15(5)32)25(43-17(7)34)27(45-18)37-10-19-21(39-13(3)30)22(40-14(4)31)24(42-16(6)33)26(35-8)44-19/h18-27H,9-10H2,1-8H3/t18-,19-,20+,21+,22+,23+,24-,25-,26-,27-/m1/s1
SMILES: CCCCCCCCCCCCO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)NC(=O)C2=CC3=CC=CC=C3C=C2
InChI: InChI=1S/C29H43NO6/c1-2-3-4-5-6-7-8-9-10-13-18-35-29-25(27(33)26(32)24(20-31)36-29)30-28(34)23-17-16-21-14-11-12-15-22(21)19-23/h11-12,14-17,19,24-27,29,31-33H,2-10,13,18,20H2,1H3,(H,30,34)/t24-,25-,26-,27-,29-/m1/s1
SMILES: C/C=C/[C@@H](C)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O
InChI: InChI=1S/C11H20O6/c1-3-4-6(2)16-11-10(15)9(14)8(13)7(5-12)17-11/h3-4,6-15H,5H2,1-2H3/b4-3+/t6-,7-,8-,9+,10-,11-/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)C)CN(C)CC=C
InChI: InChI=1S/C32H38N2O4/c1-5-16-34(4)20-30-22(2)31(26-14-12-24(21-35)13-15-26)38-32(37-30)29-11-7-10-28(18-29)27-9-6-8-25(17-27)19-33-23(3)36/h5-15,17-18,22,30-32,35H,1,16,19-21H2,2-4H3,(H,33,36)/t22-,30+,31+,32+/m1/s1
SMILES: C1C=CC[C@@H]2[C@@H]1C(=O)N(C2=O)CC(=O)OCN3C(=O)C4=CC=CC=C4N=N3
InChI: InChI=1S/C18H16N4O5/c23-15(9-21-16(24)11-5-1-2-6-12(11)17(21)25)27-10-22-18(26)13-7-3-4-8-14(13)19-20-22/h1-4,7-8,11-12H,5-6,9-10H2/t11-,12-/m1/s1
SMILES: C[C@@H]1CCCC[C@H]1NC(=O)[C@@H](C)OC(=O)CNS(=O)(=O)C2=CC=C(C=C2)C
InChI: InChI=1S/C19H28N2O5S/c1-13-8-10-16(11-9-13)27(24,25)20-12-18(22)26-15(3)19(23)21-17-7-5-4-6-14(17)2/h8-11,14-15,17,20H,4-7,12H2,1-3H3,(H,21,23)/t14-,15-,17-/m1/s1
SMILES: C[C@@H]1CCC[C@H]([C@H]1C)NC(=O)CSC2=NN=NN2C3=C(C=CC(=C3)C)OC
InChI: InChI=1S/C19H27N5O2S/c1-12-8-9-17(26-4)16(10-12)24-19(21-22-23-24)27-11-18(25)20-15-7-5-6-13(2)14(15)3/h8-10,13-15H,5-7,11H2,1-4H3,(H,20,25)/t13-,14+,15-/m1/s1
SMILES: COC1=CC=CC(=C1)[C@H]2[C@@H]3C[C@H]([C@@H]2C(=O)O)C=C3
InChI: InChI=1S/C15H16O3/c1-18-12-4-2-3-9(8-12)13-10-5-6-11(7-10)14(13)15(16)17/h2-6,8,10-11,13-14H,7H2,1H3,(H,16,17)/t10-,11+,13-,14-/m0/s1
SMILES: CC(C1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)CO)O)N=[N+]=[N-]
InChI: InChI=1S/C11H15N5O5/c1-5(14-15-12)6-3-16(11(20)13-10(6)19)9-2-7(18)8(4-17)21-9/h3,5,7-9,17-18H,2,4H2,1H3,(H,13,19,20)/t5?,7-,8+,9+/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)/C=C/5\CCN(C5=O)CC(F)(F)F)C(=O)O
InChI: InChI=1S/C24H25F3N6O6S2/c25-24(26,27)10-32-6-5-11(19(32)35)7-12-8-40-21-16(20(36)33(21)17(12)22(37)38)30-18(34)15(14-9-41-23(28)29-14)31-39-13-3-1-2-4-13/h7,9,13,16,21H,1-6,8,10H2,(H2,28,29)(H,30,34)(H,37,38)/b11-7+,31-15-/t16-,21-/m1/s1
SMILES: C1C[C@H]2[C@@H]([C@@H](CN2C1)[C@H](C3=CC=CC=C3)O)N
InChI: InChI=1S/C14H20N2O/c15-13-11(9-16-8-4-7-12(13)16)14(17)10-5-2-1-3-6-10/h1-3,5-6,11-14,17H,4,7-9,15H2/t11-,12+,13-,14+/m1/s1
SMILES: CC1=CC=C(C=C1)[C@@H]2[C@H]3C(=O)CC(C=C3NC4=CC=CC=C4S2)(C)C
InChI: InChI=1S/C22H23NOS/c1-14-8-10-15(11-9-14)21-20-17(12-22(2,3)13-18(20)24)23-16-6-4-5-7-19(16)25-21/h4-12,20-21,23H,13H2,1-3H3/t20-,21-/m1/s1
SMILES: CCOC(=O)CC[C@H](C)[C@@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@@H]2CCC4=C[C@@H](CC[C@]34C)O)C
InChI: InChI=1S/C26H42O3/c1-5-29-24(28)11-6-17(2)21-9-10-22-20-8-7-18-16-19(27)12-14-25(18,3)23(20)13-15-26(21,22)4/h16-17,19-23,27H,5-15H2,1-4H3/t17-,19+,20+,21-,22-,23-,25-,26+/m0/s1
SMILES: COC1=CC=C(C=C1)N2[C@H]3[C@@H](C2=O)CC(=C)[C@@H]3CC4=CC=CC=C4
InChI: InChI=1S/C21H21NO2/c1-14-12-19-20(18(14)13-15-6-4-3-5-7-15)22(21(19)23)16-8-10-17(24-2)11-9-16/h3-11,18-20H,1,12-13H2,2H3/t18-,19-,20+/m0/s1
SMILES: CC1=CC=C(C=C1)S(=O)(=O)OC[C@]2([C@H](C[C@@H](O2)N3C=C(C(=O)NC3=O)C)O)COC(C4=CC=CC=C4)(C5=CC=C(C=C5)OC)C6=CC=C(C=C6)OC
InChI: InChI=1S/C39H40N2O10S/c1-26-10-20-33(21-11-26)52(45,46)50-25-38(34(42)22-35(51-38)41-23-27(2)36(43)40-37(41)44)24-49-39(28-8-6-5-7-9-28,29-12-16-31(47-3)17-13-29)30-14-18-32(48-4)19-15-30/h5-21,23,34-35,42H,22,24-25H2,1-4H3,(H,40,43,44)/t34-,35+,38-/m0/s1
SMILES: CCOC(=O)C1=[N+](O[C@H]([C@H]1C2=CC(=CC=C2)[N+](=O)[O-])C(=O)C3=CC=CC=C3)[O-]
InChI: InChI=1S/C19H16N2O7/c1-2-27-19(23)16-15(13-9-6-10-14(11-13)20(24)25)18(28-21(16)26)17(22)12-7-4-3-5-8-12/h3-11,15,18H,2H2,1H3/t15-,18+/m0/s1
SMILES: C1=CC=C(C=C1)C[C@@H]2[C@@H]([C@H]([C@H](N(C(=O)N2CC3=CC4=C(C=C3)NN=C4)CC5=CC(=C(C=C5)F)C(=O)N)CC6=CC=CC=C6)O)O
InChI: InChI=1S/C35H34FN5O4/c36-28-13-11-25(16-27(28)34(37)44)21-41-31(18-23-9-5-2-6-10-23)33(43)32(42)30(17-22-7-3-1-4-8-22)40(35(41)45)20-24-12-14-29-26(15-24)19-38-39-29/h1-16,19,30-33,42-43H,17-18,20-21H2,(H2,37,44)(H,38,39)/t30-,31-,32+,33+/m1/s1
SMILES: CCCOC(=O)CSC1=C([C@H]([C@H](C(=O)N1)C#N)C2=CC=CC=C2OCC)C#N
InChI: InChI=1S/C20H21N3O4S/c1-3-9-27-17(24)12-28-20-15(11-22)18(14(10-21)19(25)23-20)13-7-5-6-8-16(13)26-4-2/h5-8,14,18H,3-4,9,12H2,1-2H3,(H,23,25)/t14-,18+/m1/s1