EdisonScientific/glyph-datasets huggingface dataset:
SMILES: CCCCC[C@@H]1[C@@H]2[C@H]([C@@H](O1)N3C=CC(=O)NC3=O)OC(O2)(C)C
InChI: InChI=1S/C16H24N2O5/c1-4-5-6-7-10-12-13(23-16(2,3)22-12)14(21-10)18-9-8-11(19)17-15(18)20/h8-10,12-14H,4-7H2,1-3H3,(H,17,19,20)/t10-,12-,13-,14-/m1/s1
SMILES: C[C@@H]1CCC[C@@H]([C@@H]1C)NC(=O)[C@@H](C)OC2=CC=CC=C2[N+](=O)[O-]
InChI: InChI=1S/C17H24N2O4/c1-11-7-6-8-14(12(11)2)18-17(20)13(3)23-16-10-5-4-9-15(16)19(21)22/h4-5,9-14H,6-8H2,1-3H3,(H,18,20)/t11-,12-,13-,14+/m1/s1
SMILES: CC(C)CC(=O)N(CCCOC(C)C)[C@@H]1C=C([C@H]2[C@@H]([C@H]1O)OC3=C2C=C(C=C3OC)CO)C(=O)NCCO
InChI: InChI=1S/C28H42N2O8/c1-16(2)11-23(33)30(8-6-10-37-17(3)4)21-14-20(28(35)29-7-9-31)24-19-12-18(15-32)13-22(36-5)26(19)38-27(24)25(21)34/h12-14,16-17,21,24-25,27,31-32,34H,6-11,15H2,1-5H3,(H,29,35)/t21-,24+,25+,27+/m1/s1
SMILES: COC1=CC=C(C=C1)C(C2=CC=CC=C2)(C3=CC=CC=C3)OC[C@@H]4C[C@H]([C@@H](O4)N5C=CC(=O)NC5=O)N6CCOCC6
InChI: InChI=1S/C33H35N3O6/c1-39-27-14-12-26(13-15-27)33(24-8-4-2-5-9-24,25-10-6-3-7-11-25)41-23-28-22-29(35-18-20-40-21-19-35)31(42-28)36-17-16-30(37)34-32(36)38/h2-17,28-29,31H,18-23H2,1H3,(H,34,37,38)/t28-,29+,31+/m0/s1
SMILES: C1CC[C@]23[C@H](C1)C([C@]([C@H](O2)C4=CC(=CC=C4)F)(C(=N)O3)C#N)(C#N)C#N
InChI: InChI=1S/C19H15FN4O2/c20-13-5-3-4-12(8-13)15-18(11-23)16(24)26-19(25-15)7-2-1-6-14(19)17(18,9-21)10-22/h3-5,8,14-15,24H,1-2,6-7H2/t14-,15-,18-,19+/m1/s1
SMILES: C[C@H]1CCCC[C@@H]1N2C(=O)C(=O)N(C2=O)CC(=O)N[C@@H]3CCS(=O)(=O)C3
InChI: InChI=1S/C16H23N3O6S/c1-10-4-2-3-5-12(10)19-15(22)14(21)18(16(19)23)8-13(20)17-11-6-7-26(24,25)9-11/h10-12H,2-9H2,1H3,(H,17,20)/t10-,11+,12-/m0/s1
SMILES: C[C@]12C[C@@H]([C@H]3[C@H]([C@@H]1CCC2OCC4=CC=CC=C4)CCC5=C3C=CC(=C5)OCC6=CC=CC=C6)CCOC(C)(C)C
InChI: InChI=1S/C38H48O3/c1-37(2,3)41-22-21-30-24-38(4)34(19-20-35(38)40-26-28-13-9-6-10-14-28)33-17-15-29-23-31(16-18-32(29)36(30)33)39-25-27-11-7-5-8-12-27/h5-14,16,18,23,30,33-36H,15,17,19-22,24-26H2,1-4H3/t30-,33-,34-,35?,36+,38-/m0/s1
SMILES: C[C@H]1C=CC[C@H]2[C@@H]1C(=O)N(C2=O)C3=CC=CC(=C3)C(=O)OCC(=O)C4=CC=C(C=C4)OC
InChI: InChI=1S/C25H23NO6/c1-15-5-3-8-20-22(15)24(29)26(23(20)28)18-7-4-6-17(13-18)25(30)32-14-21(27)16-9-11-19(31-2)12-10-16/h3-7,9-13,15,20,22H,8,14H2,1-2H3/t15-,20-,22+/m0/s1
SMILES: CC1=CC=C(C=C1)[C@@H]2C[C@@H]3CC[C@H]([C@@H]2C(=O)OC)N3C.CC1=CC=C(C=C1)S(=O)(=O)O
InChI: InChI=1S/C17H23NO2.C7H8O3S/c1-11-4-6-12(7-5-11)14-10-13-8-9-15(18(13)2)16(14)17(19)20-3;1-6-2-4-7(5-3-6)11(8,9)10/h4-7,13-16H,8-10H2,1-3H3;2-5H,1H3,(H,8,9,10)/t13-,14-,15+,16+;/m0./s1
SMILES: C1=CC=C2C(=C1)C3[C@@H]4[C@H](C2(C5=CC=CC=C35)Br)C(=O)N(C4=O)C6=CC=CC(=C6)C(=O)O
InChI: InChI=1S/C25H16BrNO4/c26-25-17-10-3-1-8-15(17)19(16-9-2-4-11-18(16)25)20-21(25)23(29)27(22(20)28)14-7-5-6-13(12-14)24(30)31/h1-12,19-21H,(H,30,31)/t19?,20-,21+,25?/m1/s1
SMILES: CCOC(=O)[C@@H]1[C@@H]2[C@@H]([C@H](O[C@H]2N3C=C(C(=O)NC3=O)C)CO)N(O1)C
InChI: InChI=1S/C15H21N3O7/c1-4-23-14(21)11-9-10(17(3)25-11)8(6-19)24-13(9)18-5-7(2)12(20)16-15(18)22/h5,8-11,13,19H,4,6H2,1-3H3,(H,16,20,22)/t8-,9+,10-,11+,13-/m1/s1
SMILES: COC1=CC=C(C=C1)NC(=O)CSC2=C([C@H]([C@H](C(=O)N2)C(=O)OC)C3=CC=CC=C3OC)C#N
InChI: InChI=1S/C24H23N3O6S/c1-31-15-10-8-14(9-11-15)26-19(28)13-34-23-17(12-25)20(16-6-4-5-7-18(16)32-2)21(22(29)27-23)24(30)33-3/h4-11,20-21H,13H2,1-3H3,(H,26,28)(H,27,29)/t20-,21-/m1/s1
SMILES: COC1=CC2=C(C(=C1)OC)N[C@@H]([C@H]3[C@@H]2C=CC3)C4=CC(=CC=C4)[N+](=O)[O-]
InChI: InChI=1S/C20H20N2O4/c1-25-14-10-17-15-7-4-8-16(15)19(21-20(17)18(11-14)26-2)12-5-3-6-13(9-12)22(23)24/h3-7,9-11,15-16,19,21H,8H2,1-2H3/t15-,16+,19+/m0/s1
SMILES: CC1=NC2=CC=CC=C2C(=C1)COC3=CC=C(C=C3)S(=O)(=O)C[C@H]4[C@H](CCN4C(=O)C5CCCO5)C(=O)NO
InChI: InChI=1S/C28H31N3O7S/c1-18-15-19(22-5-2-3-6-24(22)29-18)16-38-20-8-10-21(11-9-20)39(35,36)17-25-23(27(32)30-34)12-13-31(25)28(33)26-7-4-14-37-26/h2-3,5-6,8-11,15,23,25-26,34H,4,7,12-14,16-17H2,1H3,(H,30,32)/t23-,25-,26?/m0/s1
SMILES: CC(C)(C)ON=C1C[C@@H]([C@@]2([C@@H]3C1=C[C@@H]([C@H]([C@@H]3C4=C(O2)C=CC(=C4)OC(=O)NCC5=CC=CC=C5)CCCCO)CCCCO)OCC=C)N(C)C(=O)C=CC6=CC=C(C=C6)[N+](=O)[O-]
InChI: InChI=1S/C49H60N4O10/c1-6-28-60-49-43(52(5)44(56)25-20-33-18-21-36(22-19-33)53(58)59)31-41(51-63-48(2,3)4)39-29-35(16-10-12-26-54)38(17-11-13-27-55)45(46(39)49)40-30-37(23-24-42(40)62-49)61-47(57)50-32-34-14-8-7-9-15-34/h6-9,14-15,18-25,29-30,35,38,43,45-46,54-55H,1,10-13,16-17,26-28,31-32H2,2-5H3,(H,50,57)/t35-,38+,43-,45+,46+,49+/m0/s1
SMILES: CC[C@]12CC[C@@H]3[C@H]4CCC(=O)C=C4C=C[C@H]3[C@@H]1[C@@H]5C[C@@H]5[C@@]26CCC(=O)O6
InChI: InChI=1S/C23H28O3/c1-2-22-9-7-16-15-6-4-14(24)11-13(15)3-5-17(16)21(22)18-12-19(18)23(22)10-8-20(25)26-23/h3,5,11,15-19,21H,2,4,6-10,12H2,1H3/t15-,16+,17+,18+,19-,21+,22-,23-/m0/s1
SMILES: CCCN([C@H]1CC(=NOCC)C2=C[C@@H]([C@H]([C@H]3[C@@H]2[C@@]1(OC4=C3C=C(C=C4)OC5=CC=CC(=C5)[N+](=O)[O-])OCC=C)CCCCO)CCCCO)S(=O)(=O)C6=CC=CC7=C6N=CC=C7
InChI: InChI=1S/C47H56N4O10S/c1-4-24-50(62(56,57)42-20-11-15-32-16-13-23-48-46(32)42)43-31-40(49-59-6-3)38-28-33(14-7-9-25-52)37(19-8-10-26-53)44-39-30-36(60-35-18-12-17-34(29-35)51(54)55)21-22-41(39)61-47(43,45(38)44)58-27-5-2/h5,11-13,15-18,20-23,28-30,33,37,43-45,52-53H,2,4,6-10,14,19,24-27,31H2,1,3H3/t33-,37+,43-,44+,45+,47+/m0/s1
SMILES: C[C@@H](CC[C@H]([C@@](C)([C@H]1CC[C@@]2([C@@]1(CC[C@H]3C2=CC(=O)[C@H]4[C@@]3(C[C@@H]([C@@H](C4)O)O)C)C)O)O)O)CI
InChI: InChI=1S/C27H43IO6/c1-15(14-28)5-6-23(32)26(4,33)22-8-10-27(34)17-11-19(29)18-12-20(30)21(31)13-24(18,2)16(17)7-9-25(22,27)3/h11,15-16,18,20-23,30-34H,5-10,12-14H2,1-4H3/t15-,16-,18-,20+,21-,22-,23+,24+,25+,26+,27+/m0/s1
SMILES: C[C@H]1CCCC[C@]12C(=O)N(C(=O)N2)CC(=O)O[C@@H](C)C(=O)N3CCNC3=O
InChI: InChI=1S/C17H24N4O6/c1-10-5-3-4-6-17(10)14(24)21(16(26)19-17)9-12(22)27-11(2)13(23)20-8-7-18-15(20)25/h10-11H,3-9H2,1-2H3,(H,18,25)(H,19,26)/t10-,11-,17+/m0/s1
SMILES: C[C@H]1[C@H](O[C@H](O[C@H]1C2=CC=C(C=C2)CO)C3=CC=C(C=C3)C4=CC=CC(=C4)CNC(=O)CCCCCNC(=O)C)CN5CCC[C@H]5C(=O)OC(C)(C)C
InChI: InChI=1S/C43H57N3O7/c1-29-38(27-46-24-10-13-37(46)41(50)53-43(3,4)5)51-42(52-40(29)34-17-15-31(28-47)16-18-34)35-21-19-33(20-22-35)36-12-9-11-32(25-36)26-45-39(49)14-7-6-8-23-44-30(2)48/h9,11-12,15-22,25,29,37-38,40,42,47H,6-8,10,13-14,23-24,26-28H2,1-5H3,(H,44,48)(H,45,49)/t29-,37-,38+,40+,42+/m0/s1
SMILES: CC1(CCCN(C1)C2=CC(=C(C=C2)O)C(=O)C3=CC=C(C=C3)C(=O)N[C@@H]4CCCNC[C@H]4NC(=O)C5=CC=NC=C5)C
InChI: InChI=1S/C33H39N5O4/c1-33(2)14-4-18-38(21-33)25-10-11-29(39)26(19-25)30(40)22-6-8-23(9-7-22)31(41)36-27-5-3-15-35-20-28(27)37-32(42)24-12-16-34-17-13-24/h6-13,16-17,19,27-28,35,39H,3-5,14-15,18,20-21H2,1-2H3,(H,36,41)(H,37,42)/t27-,28-/m1/s1
SMILES: CN1C(=O)N2CC=C3[C@H](N2C1=O)C[C@]4(C(=O)C(=C(C(=O)[C@]4([C@H]3C5=C(C=C(C=C5)O)OC)Cl)Cl)Cl)Cl
InChI: InChI=1S/C22H17Cl4N3O6/c1-27-19(33)28-6-5-10-12(29(28)20(27)34)8-21(25)17(31)15(23)16(24)18(32)22(21,26)14(10)11-4-3-9(30)7-13(11)35-2/h3-5,7,12,14,30H,6,8H2,1-2H3/t12-,14-,21-,22+/m1/s1
SMILES: CC1=C(C=CC=C1Cl)NC(=O)C2=CC=CC=C2N3C(=O)[C@H]4[C@@H]5C[C@H]([C@H]4C3=O)C=C5
InChI: InChI=1S/C23H19ClN2O3/c1-12-16(24)6-4-7-17(12)25-21(27)15-5-2-3-8-18(15)26-22(28)19-13-9-10-14(11-13)20(19)23(26)29/h2-10,13-14,19-20H,11H2,1H3,(H,25,27)/t13-,14+,19-,20+
SMILES: CC1([C@H]([C@@H]1C(=O)NC2=C(C=CC(=C2)Cl)Cl)C=C(Cl)Cl)C
InChI: InChI=1S/C14H13Cl4NO/c1-14(2)8(6-11(17)18)12(14)13(20)19-10-5-7(15)3-4-9(10)16/h3-6,8,12H,1-2H3,(H,19,20)/t8-,12+/m0/s1
SMILES: C[C@@H]1CC[C@H]([C@@H](C1)OC(=O)C2(CC3=CC=CC=C3C2=O)Cl)C(C)C
InChI: InChI=1S/C20H25ClO3/c1-12(2)15-9-8-13(3)10-17(15)24-19(23)20(21)11-14-6-4-5-7-16(14)18(20)22/h4-7,12-13,15,17H,8-11H2,1-3H3/t13-,15+,17-,20?/m1/s1
SMILES: C([C@H]1[C@@H]([C@H]([C@@](O1)(O)OC[C@@]2([C@H](C([C@H](O2)CO)O)O)OC[C@@]3([C@H](C([C@H](O3)CO)O)O)OC[C@@]4([C@H](C([C@H](O4)CO)O)O)O)O)O)O
InChI: InChI=1S/C23H40O21/c24-1-8-12(28)16(32)20(36,41-8)5-38-21(17(33)13(29)9(2-25)42-21)6-39-22(18(34)14(30)10(3-26)43-22)7-40-23(37)19(35)15(31)11(4-27)44-23/h8-19,24-37H,1-7H2/t8-,9-,10-,11+,12?,13?,14?,15+,16+,17+,18+,19-,20-,21-,22-,23-/m1/s1
SMILES: CC1(O[C@@H]2[C@H](C(O[C@@H]2O1)[C@H](CCO)NCCCCCCCCCCN[C@@H](CCO)C3[C@@H]([C@@H]4[C@H](O3)OC(O4)(C)C)OCC5=CC=CC=C5)OCC6=CC=CC=C6)C
InChI: InChI=1S/C44H68N2O10/c1-43(2)53-39-37(49-29-31-19-13-11-14-20-31)35(51-41(39)55-43)33(23-27-47)45-25-17-9-7-5-6-8-10-18-26-46-34(24-28-48)36-38(50-30-32-21-15-12-16-22-32)40-42(52-36)56-44(3,4)54-40/h11-16,19-22,33-42,45-48H,5-10,17-18,23-30H2,1-4H3/t33-,34-,35?,36?,37-,38-,39+,40+,41+,42+/m0/s1
SMILES: C[C@@]12CCCC(=C)[C@@H]1C[C@@H]3[C@@H](C2)OC(=O)[C@H]3CNCCC4=CC=C(C=C4)F
InChI: InChI=1S/C23H30FNO2/c1-15-4-3-10-23(2)13-21-18(12-20(15)23)19(22(26)27-21)14-25-11-9-16-5-7-17(24)8-6-16/h5-8,18-21,25H,1,3-4,9-14H2,2H3/t18-,19-,20-,21+,23-/m0/s1
SMILES: CC1=CC(=O)C2=C(C1=O)[C@H](C3=CC[C@H]4[C@@H]([C@@H]3C2)C(=O)N(C4=O)C5=CC=C(C=C5)N=NC6=CC=C(C=C6)N(C)C)C7=CC=CC=C7O
InChI: InChI=1S/C37H32N4O5/c1-20-18-31(43)29-19-28-25(32(34(29)35(20)44)26-6-4-5-7-30(26)42)16-17-27-33(28)37(46)41(36(27)45)24-14-10-22(11-15-24)39-38-21-8-12-23(13-9-21)40(2)3/h4-16,18,27-28,32-33,42H,17,19H2,1-3H3/t27-,28+,32+,33-/m0/s1
SMILES: CC#CCCC[C@H](C)C(=O)N1[C@H]2C[C@@H]3CC[C@]2(C3(C)C)CS1(=O)=O
InChI: InChI=1S/C19H29NO3S/c1-5-6-7-8-9-14(2)17(21)20-16-12-15-10-11-19(16,18(15,3)4)13-24(20,22)23/h14-16H,7-13H2,1-4H3/t14-,15-,16-,19-/m0/s1
SMILES: CC[C@H]1CC[C@@H]2[C@@]1(C[C@H]([C@H]3[C@H]2CC[C@@H]4[C@@]3(CC[C@H](C4)O)C)N(C)C)C
InChI: InChI=1S/C23H41NO/c1-6-15-8-10-19-18-9-7-16-13-17(25)11-12-22(16,2)21(18)20(24(4)5)14-23(15,19)3/h15-21,25H,6-14H2,1-5H3/t15-,16-,17+,18-,19-,20+,21+,22-,23+/m0/s1
SMILES: COC1=C(C=CC(=C1)/C=C/C(=O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C(=O)O)O)O)O
InChI: InChI=1S/C16H18O10/c1-24-9-6-7(3-5-10(17)18)2-4-8(9)25-16-13(21)11(19)12(20)14(26-16)15(22)23/h2-6,11-14,16,19-21H,1H3,(H,17,18)(H,22,23)/b5-3+/t11-,12-,13+,14-,16+/m0/s1
SMILES: C1C[C@H]2[C@@H]([C@@H]\3[C@H](C2)N(CCCN([C@@H]4[C@@H]([C@@H]5[C@@H](C4)CCCC5)/C=C/C=C3)S(=O)(=O)C(F)(F)F)S(=O)(=O)C(F)(F)F)CC1
InChI: InChI=1S/C27H38F6N2O4S2/c28-26(29,30)40(36,37)34-14-7-15-35(41(38,39)27(31,32)33)25-17-19-9-2-4-11-21(19)23(25)13-6-5-12-22-20-10-3-1-8-18(20)16-24(22)34/h5-6,12-13,18-25H,1-4,7-11,14-17H2/b12-5+,13-6+/t18-,19-,20+,21+,22-,23-,24+,25+/m1/s1
SMILES: COC1=CC(=CC(=C1O)OC)C=C[C@@H]2[C@H]3[C@@H](C[C@@H]4C2=CC[C@H]5[C@@H]4C(=O)N(C5=O)C(=O)N)C(=O)N(C3=O)C(=O)N
InChI: InChI=1S/C26H26N4O9/c1-38-16-7-10(8-17(39-2)20(16)31)3-4-12-11-5-6-13-19(24(35)29(21(13)32)25(27)36)14(11)9-15-18(12)23(34)30(22(15)33)26(28)37/h3-5,7-8,12-15,18-19,31H,6,9H2,1-2H3,(H2,27,36)(H2,28,37)/t12-,13-,14+,15+,18-,19-/m0/s1
SMILES: C[C@H]1CCC=C2[C@@]1([C@@H]([C@H]3[C@@H](C2)OC(=O)[C@H]3CNCCCOC)O)C
InChI: InChI=1S/C19H31NO4/c1-12-6-4-7-13-10-15-16(17(21)19(12,13)2)14(18(22)24-15)11-20-8-5-9-23-3/h7,12,14-17,20-21H,4-6,8-11H2,1-3H3/t12-,14-,15+,16+,17+,19+/m0/s1
SMILES: CC12C=C(C([C@@H]([C@@H]1C(=O)O)C(=O)O)([C@@H]([C@@H]2C(=O)O)C(=O)O)Cl)Cl
InChI: InChI=1S/C13H12Cl2O8/c1-12-2-3(14)13(15,6(10(20)21)4(12)8(16)17)7(11(22)23)5(12)9(18)19/h2,4-7H,1H3,(H,16,17)(H,18,19)(H,20,21)(H,22,23)/t4-,5-,6+,7+,12?,13?/m1/s1
SMILES: CC(C)CN1C[C@@]23C=C[C@@H](O2)[C@@H]([C@H]3C1=O)C(=O)OCC(C)C
InChI: InChI=1S/C17H25NO4/c1-10(2)7-18-9-17-6-5-12(22-17)13(14(17)15(18)19)16(20)21-8-11(3)4/h5-6,10-14H,7-9H2,1-4H3/t12-,13+,14+,17-/m1/s1
SMILES: C[C@@H]1CCC[C@@H]([C@@H]1C)NC(=O)CN2C(=O)C3=C(C2=O)C(=CC=C3)[N+](=O)[O-]
InChI: InChI=1S/C18H21N3O5/c1-10-5-3-7-13(11(10)2)19-15(22)9-20-17(23)12-6-4-8-14(21(25)26)16(12)18(20)24/h4,6,8,10-11,13H,3,5,7,9H2,1-2H3,(H,19,22)/t10-,11-,13+/m1/s1
SMILES: C[C@H]1[C@H](O[C@H](O[C@H]1C2=CC=C(C=C2)CO)C3=CC=C(C=C3)NC(=O)C)CSC4=NN=NN4C5=CC=C(C=C5)O
InChI: InChI=1S/C28H29N5O5S/c1-17-25(16-39-28-30-31-32-33(28)23-11-13-24(36)14-12-23)37-27(21-7-9-22(10-8-21)29-18(2)35)38-26(17)20-5-3-19(15-34)4-6-20/h3-14,17,25-27,34,36H,15-16H2,1-2H3,(H,29,35)/t17-,25+,26+,27+/m0/s1
SMILES: CC(C)OC1=NC(=NC2=C1C(=NN2[C@H]3[C@H]([C@@H]([C@H](O3)COC(=O)C4=CC=CC=C4)O)F)Br)N
InChI: InChI=1S/C20H21BrFN5O5/c1-9(2)31-17-12-15(21)26-27(16(12)24-20(23)25-17)18-13(22)14(28)11(32-18)8-30-19(29)10-6-4-3-5-7-10/h3-7,9,11,13-14,18,28H,8H2,1-2H3,(H2,23,24,25)/t11-,13+,14-,18-/m1/s1
SMILES: CC1=CC(=O)C2=C(O1)C3=C(C=C2)OC([C@@H]([C@@H]3OC(=O)[C@]45CC[C@](C4(C)C)(C(=O)O5)C)O)(C)C
InChI: InChI=1S/C25H28O8/c1-12-11-14(26)13-7-8-15-16(17(13)30-12)18(19(27)22(2,3)32-15)31-21(29)25-10-9-24(6,20(28)33-25)23(25,4)5/h7-8,11,18-19,27H,9-10H2,1-6H3/t18-,19-,24+,25-/m1/s1
SMILES: C1C(=O)[C@@H]2[C@H]3C=C[C@H]4[C@@H]2C=C5[C@@]1([C@H]3C=C4)C(=O)C=C5Br
InChI: InChI=1S/C17H13BrO2/c18-13-6-15(20)17-7-14(19)16-9-3-1-8(2-4-11(9)17)10(16)5-12(13)17/h1-6,8-11,16H,7H2/t8-,9+,10+,11+,16-,17-/m1/s1
SMILES: COC1=CC(=CC(=C1OC)OC)[C@@H]2C3=CC4=C(C=C3[C@H]([C@@H]5N2CCCC5)O)OCO4
InChI: InChI=1S/C23H27NO6/c1-26-19-8-13(9-20(27-2)23(19)28-3)21-14-10-17-18(30-12-29-17)11-15(14)22(25)16-6-4-5-7-24(16)21/h8-11,16,21-22,25H,4-7,12H2,1-3H3/t16-,21-,22-/m1/s1
SMILES: C[C@@]12CC[C@@H](C1(C)C)[C@@]3(C2=O)S(=O)[C@]4(S3(=O)=O)[C@H]5CC[C@@](C4=O)(C5(C)C)C
InChI: InChI=1S/C20H28O5S2/c1-15(2)11-7-9-17(15,5)13(21)19(11)26(23)20(27(19,24)25)12-8-10-18(6,14(20)22)16(12,3)4/h11-12H,7-10H2,1-6H3/t11-,12-,17-,18-,19-,20+,26?/m0/s1
SMILES: C/C=C/[C@@H]1[C@@H]2[C@@H](C[C@@H](O1)C[Se]C3=CC=CC=C3)COC2=O
InChI: InChI=1S/C17H20O3Se/c1-2-6-15-16-12(10-19-17(16)18)9-13(20-15)11-21-14-7-4-3-5-8-14/h2-8,12-13,15-16H,9-11H2,1H3/b6-2+/t12-,13+,15+,16-/m0/s1
SMILES: CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O)CO)OS(=O)(=O)O)O[C@H]2[C@@H]([C@H](C=C(O2)C(=O)O)O)O
InChI: InChI=1S/C14H21NO14S/c1-4(17)15-8-11(10(29-30(23,24)25)7(3-16)26-13(8)22)28-14-9(19)5(18)2-6(27-14)12(20)21/h2,5,7-11,13-14,16,18-19,22H,3H2,1H3,(H,15,17)(H,20,21)(H,23,24,25)/t5-,7+,8+,9+,10+,11+,13+,14-/m0/s1
SMILES: CC1([C@@H]([C@@H]1C(=O)O[C@@H](C#N)C2=CC(=C(C=C2)F)OC3=CC=CC=C3)C=C(Cl)Cl)C
InChI: InChI=1S/C22H18Cl2FNO3/c1-22(2)15(11-19(23)24)20(22)21(27)29-18(12-26)13-8-9-16(25)17(10-13)28-14-6-4-3-5-7-14/h3-11,15,18,20H,1-2H3/t15-,18+,20-/m1/s1
SMILES: C1C[C@@H]2C[C@H]1C[C@H]2NC(=O)CN(C3=CC(=CC(=C3)Cl)Cl)S(=O)(=O)C4=CC=CC=C4
InChI: InChI=1S/C21H22Cl2N2O3S/c22-16-10-17(23)12-18(11-16)25(29(27,28)19-4-2-1-3-5-19)13-21(26)24-20-9-14-6-7-15(20)8-14/h1-5,10-12,14-15,20H,6-9,13H2,(H,24,26)/t14-,15+,20+/m0/s1
SMILES: CCO[C@@H]1[C@H]([C@@H](C=C(O1)C(=O)N2CCC(CC2)N3CCCCC3)C4=CSC=C4)CCOCCOCCO
InChI: InChI=1S/C28H44N2O6S/c1-2-35-28-24(8-15-33-17-18-34-16-14-31)25(22-9-19-37-21-22)20-26(36-28)27(32)30-12-6-23(7-13-30)29-10-4-3-5-11-29/h9,19-21,23-25,28,31H,2-8,10-18H2,1H3/t24-,25-,28-/m0/s1
SMILES: CC1=CC=CC=C1N2C(=O)[C@H]3[C@H]4CCCC4=C5CCC[C@H]5[C@H]3C2=O
InChI: InChI=1S/C21H23NO2/c1-12-6-2-3-11-17(12)22-20(23)18-15-9-4-7-13(15)14-8-5-10-16(14)19(18)21(22)24/h2-3,6,11,15-16,18-19H,4-5,7-10H2,1H3/t15-,16+,18-,19+
SMILES: CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COC(=O)C(C)(C)C)OP(=S)(OCCOC)OCC(CO)(C#N)C(=O)OC
InChI: InChI=1S/C24H36N3O12PS/c1-15-10-27(22(32)26-19(15)29)18-9-16(17(38-18)11-35-20(30)23(2,3)4)39-40(41,36-8-7-33-5)37-14-24(12-25,13-28)21(31)34-6/h10,16-18,28H,7-9,11,13-14H2,1-6H3,(H,26,29,32)/t16-,17+,18+,24?,40?/m0/s1
SMILES: CC(C)C1=C(C=C2CC[C@@H]3[C@@](C2=C1)(CCCC3(C)C)C)OC
InChI: InChI=1S/C21H32O/c1-14(2)16-13-17-15(12-18(16)22-6)8-9-19-20(3,4)10-7-11-21(17,19)5/h12-14,19H,7-11H2,1-6H3/t19-,21+/m0/s1
SMILES: C[C@H]1CC(=CC[C@@H]1C(=O)N2[C@@H](CN(C2=O)C(=O)C3=CC=CC=C3)C(=O)OC)C
InChI: InChI=1S/C21H24N2O5/c1-13-9-10-16(14(2)11-13)19(25)23-17(20(26)28-3)12-22(21(23)27)18(24)15-7-5-4-6-8-15/h4-9,14,16-17H,10-12H2,1-3H3/t14-,16-,17-/m0/s1
SMILES: CCCCCCCCCCCCCCCCS[C@H]1CC(=NOC(C)(C)C)C2=C[C@@H]([C@H]([C@H]3[C@@H]2[C@@]1(OC4=C3C=C(C=C4)OC5=CC(=C(C=C5)OC)C=O)OCC=C)CCCCO)CCCCO
InChI: InChI=1S/C55H83NO8S/c1-7-9-10-11-12-13-14-15-16-17-18-19-20-25-35-65-51-39-48(56-64-54(3,4)5)46-37-41(26-21-23-32-57)45(27-22-24-33-58)52-47-38-44(62-43-28-30-49(60-6)42(36-43)40-59)29-31-50(47)63-55(51,53(46)52)61-34-8-2/h8,28-31,36-38,40-41,45,51-53,57-58H,2,7,9-27,32-35,39H2,1,3-6H3/t41-,45+,51-,52+,53+,55+/m0/s1
SMILES: C[C@]12C[C@@H]([C@]1(CC3=CC=CC=C23)COC(=O)C(C)(C)C)O
InChI: InChI=1S/C18H24O3/c1-16(2,3)15(20)21-11-18-9-12-7-5-6-8-13(12)17(18,4)10-14(18)19/h5-8,14,19H,9-11H2,1-4H3/t14-,17+,18-/m0/s1
SMILES: CN(C1C[C@@H]([C@H](C1)C2=CC=CC=C2)CN3CCC(CC3)N(CC=C)C(=O)COC4=CC=CC=C4)C(=O)C5=CC=CC=C5
InChI: InChI=1S/C36H43N3O3/c1-3-21-39(35(40)27-42-33-17-11-6-12-18-33)31-19-22-38(23-20-31)26-30-24-32(25-34(30)28-13-7-4-8-14-28)37(2)36(41)29-15-9-5-10-16-29/h3-18,30-32,34H,1,19-27H2,2H3/t30-,32?,34-/m1/s1
SMILES: CCO[C@H]1[C@@H](CC(=O)O1)NC(=O)[C@@H]2CCCN2C(=O)[C@H](C(C)C)NC(=O)C3=C(C=C(C=C3)NC(=O)C)F
InChI: InChI=1S/C25H33FN4O7/c1-5-36-25-18(12-20(32)37-25)28-23(34)19-7-6-10-30(19)24(35)21(13(2)3)29-22(33)16-9-8-15(11-17(16)26)27-14(4)31/h8-9,11,13,18-19,21,25H,5-7,10,12H2,1-4H3,(H,27,31)(H,28,34)(H,29,33)/t18-,19+,21+,25-/m1/s1
SMILES: C1C=CC[C@H]2[C@H]1C(=O)N(C2=O)CCCC3=CNC4=CC=CC=C43
InChI: InChI=1S/C19H20N2O2/c22-18-15-8-1-2-9-16(15)19(23)21(18)11-5-6-13-12-20-17-10-4-3-7-14(13)17/h1-4,7,10,12,15-16,20H,5-6,8-9,11H2/t15-,16-/m0/s1
SMILES: CCCN(C[C@@]1(CC[C@@H]2[C@@]1(CC[C@H]3[C@]24C=C[C@@]5([C@@]3(CCC(C5)O)C)C=C4C(=O)C6=CC=C(O6)C7=C(C=CC(=C7)C(F)(F)F)Cl)C)O)C(=O)N[C@H](C)C8=CC=CC=C8
InChI: InChI=1S/C46H52ClF3N2O5/c1-5-23-52(40(55)51-28(2)29-9-7-6-8-10-29)27-44(56)20-17-38-42(44,4)19-16-37-41(3)18-15-31(53)25-43(41)21-22-45(37,38)33(26-43)39(54)36-14-13-35(57-36)32-24-30(46(48,49)50)11-12-34(32)47/h6-14,21-22,24,26,28,31,37-38,53,56H,5,15-20,23,25,27H2,1-4H3,(H,51,55)/t28-,31?,37-,38-,41-,42+,43+,44-,45-/m1/s1
SMILES: CCCCCCO[C@@H]1CC[C@@]2([C@H]3CC[C@]4([C@H]([C@@H]3CCC2C1)CCC45OCCO5)C)C
InChI: InChI=1S/C27H46O3/c1-4-5-6-7-16-28-21-10-13-25(2)20(19-21)8-9-22-23(25)11-14-26(3)24(22)12-15-27(26)29-17-18-30-27/h20-24H,4-19H2,1-3H3/t20?,21-,22-,23+,24+,25+,26+/m1/s1
SMILES: CC1(C([C@@]12C(=O)OC([C@@]2(C=C3C(=C(C(O3)(C)C)C(=O)OC)C(=O)OC)C(=O)OC)(C)C)C(=O)OC)C
InChI: InChI=1S/C25H32O11/c1-21(2)15(18(28)33-9)25(21)20(30)36-23(5,6)24(25,19(29)34-10)11-12-13(16(26)31-7)14(17(27)32-8)22(3,4)35-12/h11,15H,1-10H3/t15?,24-,25-/m1/s1
SMILES: CC1=CC=C(C=C1)N2C(=O)[C@H]3[C@@H](C2=O)[C@](N[C@@H]3C4=CC=C(C=C4)F)(C)C(=O)OC
InChI: InChI=1S/C22H21FN2O4/c1-12-4-10-15(11-5-12)25-19(26)16-17(20(25)27)22(2,21(28)29-3)24-18(16)13-6-8-14(23)9-7-13/h4-11,16-18,24H,1-3H3/t16-,17-,18+,22+/m0/s1
SMILES: C1=CC=C(C=C1)C(=O)NC2=NC(=O)N(C=C2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O
InChI: InChI=1S/C16H17N3O6/c20-8-10-12(21)13(22)15(25-10)19-7-6-11(18-16(19)24)17-14(23)9-4-2-1-3-5-9/h1-7,10,12-13,15,20-22H,8H2,(H,17,18,23,24)/t10-,12-,13-,15-/m1/s1
SMILES: CCOC(=O)[C@H]1[C@@H](CC2=NC(=C([C@H](C2C1=O)C3=CC=CC=C3F)C(=O)OCC)C)C
InChI: InChI=1S/C23H26FNO5/c1-5-29-22(27)17-12(3)11-16-20(21(17)26)19(14-9-7-8-10-15(14)24)18(13(4)25-16)23(28)30-6-2/h7-10,12,17,19-20H,5-6,11H2,1-4H3/t12-,17+,19-,20?/m1/s1
SMILES: C[C@@H]1[C@@H](OC(=O)N1C(=O)[C@H](C)[C@@H]2C(=O)C=CC(=CCCO[C@H]3[C@H]([C@@H]([C@H](O[C@@H]3OC)CO)OCC4=CC=CC=C4)OCC5=CC=CC=C5)O2)C6=CC=CC=C6
InChI: InChI=1S/C42H47NO11/c1-27(40(46)43-28(2)36(54-42(43)47)31-18-11-6-12-19-31)35-33(45)22-21-32(52-35)20-13-23-49-39-38(51-26-30-16-9-5-10-17-30)37(34(24-44)53-41(39)48-3)50-25-29-14-7-4-8-15-29/h4-12,14-22,27-28,34-39,41,44H,13,23-26H2,1-3H3/t27-,28-,34-,35-,36-,37-,38+,39+,41+/m1/s1
SMILES: CC1=CC(=O)C2=C(C1=O)C[C@H]3[C@@H]4[C@H](CC=C3[C@@H]2C5=CC=C(C=C5)O)C(=O)N(C4=O)C6=CC=C(C=C6)C(=O)C7=CC=CC=C7
InChI: InChI=1S/C36H27NO6/c1-19-17-29(39)32-28(33(19)40)18-27-25(30(32)20-9-13-24(38)14-10-20)15-16-26-31(27)36(43)37(35(26)42)23-11-7-22(8-12-23)34(41)21-5-3-2-4-6-21/h2-15,17,26-27,30-31,38H,16,18H2,1H3/t26-,27+,30-,31-/m0/s1
SMILES: C[C@@H](CC[C@@H]1[C@]2(CCCC([C@H]2CC[C@@]1(C)O)(C)C)C)CC(=O)OC
InChI: InChI=1S/C21H38O3/c1-15(14-18(22)24-6)8-9-17-20(4)12-7-11-19(2,3)16(20)10-13-21(17,5)23/h15-17,23H,7-14H2,1-6H3/t15-,16+,17+,20-,21+/m0/s1
SMILES: C[C@@H]1CCCC[C@@H]1NC(=O)COC(=O)C2=C(C=C(C=C2)Cl)O
InChI: InChI=1S/C16H20ClNO4/c1-10-4-2-3-5-13(10)18-15(20)9-22-16(21)12-7-6-11(17)8-14(12)19/h6-8,10,13,19H,2-5,9H2,1H3,(H,18,20)/t10-,13+/m1/s1
SMILES: C=C1[C@H]([C@@H](NC(=O)N1)C2=CC=C(C=C2)C(=O)O)C(=O)NC3=CC=CC=C3Cl
InChI: InChI=1S/C19H16ClN3O4/c1-10-15(17(24)22-14-5-3-2-4-13(14)20)16(23-19(27)21-10)11-6-8-12(9-7-11)18(25)26/h2-9,15-16H,1H2,(H,22,24)(H,25,26)(H2,21,23,27)/t15-,16+/m1/s1
SMILES: CC1=CC=[N+](C=C1)[C@@H]2[C@H]([C@H](C(=N[C@@]2(C3CC3)O)[S-])C#N)C4=CC=C(C=C4)[N+](=O)[O-]
InChI: InChI=1S/C21H20N4O3S/c1-13-8-10-24(11-9-13)19-18(14-2-6-16(7-3-14)25(27)28)17(12-22)20(29)23-21(19,26)15-4-5-15/h2-3,6-11,15,17-19,26H,4-5H2,1H3/t17-,18+,19-,21+/m1/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=CC(=C7O)C)C(=O)N(C5=O)C8=CC(=C(C=C8)C)Cl
InChI: InChI=1S/C41H36ClN3O5/c1-22-12-15-26(16-13-22)43-45-38(48)32-21-31-28(18-19-29-34(31)39(49)44(37(29)47)27-17-14-23(2)33(42)20-27)35(30-11-7-8-24(3)36(30)46)41(32,40(45)50)25-9-5-4-6-10-25/h4-18,20,29,31-32,34-35,43,46H,19,21H2,1-3H3/t29-,31+,32-,34-,35+,41+/m0/s1
SMILES: CC1(OC[C@@H](O1)[C@@H]2[C@H]3[C@@H](C(O2)(N=O)Cl)OC(O3)(C)C)C
InChI: InChI=1S/C12H18ClNO6/c1-10(2)16-5-6(17-10)7-8-9(12(13,14-15)19-7)20-11(3,4)18-8/h6-9H,5H2,1-4H3/t6-,7-,8+,9+,12?/m1/s1
SMILES: CN(C)C(=O)[C@H]1C[NH+]2CC[C@@H]1C[C@@H]2CN3C=C(N=N3)CC4CCCCC4
InChI: InChI=1S/C20H33N5O/c1-23(2)20(26)19-14-24-9-8-16(19)11-18(24)13-25-12-17(21-22-25)10-15-6-4-3-5-7-15/h12,15-16,18-19H,3-11,13-14H2,1-2H3/p+1/t16-,18-,19+/m1/s1
SMILES: CC1(O[C@@H]2[C@H](C=C[C@H]([C@@H]2O1)OCC3=C(C4=C(C=C3)OCO4)Br)O)C
InChI: InChI=1S/C17H19BrO6/c1-17(2)23-14-10(19)4-6-12(16(14)24-17)20-7-9-3-5-11-15(13(9)18)22-8-21-11/h3-6,10,12,14,16,19H,7-8H2,1-2H3/t10-,12+,14+,16-/m0/s1
SMILES: COC(=O)CC(CC(=O)OC)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O
InChI: InChI=1S/C13H22O10/c1-20-8(15)3-6(4-9(16)21-2)22-13-12(19)11(18)10(17)7(5-14)23-13/h6-7,10-14,17-19H,3-5H2,1-2H3/t7-,10-,11+,12-,13-/m1/s1
SMILES: CC1=C(C(=CC=C1)C)NC(=O)[C@@H]2[C@@H]3C[C@@H]4[C@H]2C(=O)O[C@H]4C3
InChI: InChI=1S/C17H19NO3/c1-8-4-3-5-9(2)15(8)18-16(19)13-10-6-11-12(7-10)21-17(20)14(11)13/h3-5,10-14H,6-7H2,1-2H3,(H,18,19)/t10-,11+,12+,13-,14-/m1/s1
SMILES: COC1=C(C=C(C=C1)Cl)C2=NC(=NN2)SCC(=O)N3CCC[C@H]4[C@H]3CCCC4
InChI: InChI=1S/C20H25ClN4O2S/c1-27-17-9-8-14(21)11-15(17)19-22-20(24-23-19)28-12-18(26)25-10-4-6-13-5-2-3-7-16(13)25/h8-9,11,13,16H,2-7,10,12H2,1H3,(H,22,23,24)/t13-,16+/m0/s1
SMILES: CC[C@]1([C@@H]2CC[C@@](O[C@@H]2C3=CC=CC=C3O1)(C)C#CC[N+]4(CCCCC4)C)C
InChI: InChI=1S/C25H36NO2/c1-5-25(3)21-14-16-24(2,15-11-19-26(4)17-9-6-10-18-26)28-23(21)20-12-7-8-13-22(20)27-25/h7-8,12-13,21,23H,5-6,9-10,14,16-19H2,1-4H3/q+1/t21-,23-,24-,25+/m1/s1
SMILES: C[C@@H]1CCC[C@H]([C@H]1C)NC(=S)NNC(=S)NC2=CC=CC=C2C
InChI: InChI=1S/C17H26N4S2/c1-11-8-6-10-15(13(11)3)19-17(23)21-20-16(22)18-14-9-5-4-7-12(14)2/h4-5,7,9,11,13,15H,6,8,10H2,1-3H3,(H2,18,20,22)(H2,19,21,23)/t11-,13+,15-/m1/s1
SMILES: C[C@H](COS(=O)(=O)O)C1CC[C@@H]2[C@@]1(CCC3C2[C@@H](C[C@@H]4[C@@]3(CC[C@@H](C4)NCCCNCCCCN)C)O)C
InChI: InChI=1S/C29H55N3O5S/c1-20(19-37-38(34,35)36)23-7-8-24-27-25(10-12-29(23,24)3)28(2)11-9-22(17-21(28)18-26(27)33)32-16-6-15-31-14-5-4-13-30/h20-27,31-33H,4-19,30H2,1-3H3,(H,34,35,36)/t20-,21-,22+,23?,24+,25?,26-,27?,28+,29-/m1/s1
SMILES: C[C@H]1C[C@H]2[C@H]3[C@@H]1[C@@H](OC=C3C(=O)O2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O
InChI: InChI=1S/C16H22O9/c1-5-2-7-10-6(14(21)23-7)4-22-15(9(5)10)25-16-13(20)12(19)11(18)8(3-17)24-16/h4-5,7-13,15-20H,2-3H2,1H3/t5-,7-,8+,9+,10-,11+,12-,13+,15-,16-/m0/s1
SMILES: CCC[C@@]1([C@@H]2[C@@H]([C@@H]([NH2+]1)C3=CC=CS3)C(=O)N(C2=O)CC)C(=O)OCC
InChI: InChI=1S/C18H24N2O4S/c1-4-9-18(17(23)24-6-3)13-12(15(21)20(5-2)16(13)22)14(19-18)11-8-7-10-25-11/h7-8,10,12-14,19H,4-6,9H2,1-3H3/p+1/t12-,13+,14-,18+/m0/s1
SMILES: C[C@H](/C=C/CC(=O)OC)[C@@H](/C=N/O[C@H]1C=C[C@H](O[C@@H]1CO)CC=C)OC
InChI: InChI=1S/C19H29NO6/c1-5-7-15-10-11-16(18(13-21)25-15)26-20-12-17(23-3)14(2)8-6-9-19(22)24-4/h5-6,8,10-12,14-18,21H,1,7,9,13H2,2-4H3/b8-6+,20-12+/t14-,15-,16+,17-,18-/m1/s1
SMILES: C[C@@H]1CC[C@H]([C@@H](C1)OC(=O)/C=C/[C@H]2CC[C@H](O2)COC(=O)C(C)(C)C)C(C)(C)C3=CC=CC=C3
InChI: InChI=1S/C29H42O5/c1-20-12-16-24(29(5,6)21-10-8-7-9-11-21)25(18-20)34-26(30)17-15-22-13-14-23(33-22)19-32-27(31)28(2,3)4/h7-11,15,17,20,22-25H,12-14,16,18-19H2,1-6H3/b17-15+/t20-,22-,23+,24-,25-/m1/s1
SMILES: CC1=CCC[C@]2([C@@H](CC[C@]2(CN(CCCOC)C[C@H](COCC3=CC=CC=C3)O)O)C4=C(C=C(C[C@H](CC1)O)C=C4)C(=O)C5=CC=C(C=C5)OC)C
InChI: InChI=1S/C44H59NO7/c1-32-10-8-22-43(2)41(39-20-14-34(26-36(46)17-13-32)27-40(39)42(48)35-15-18-38(51-4)19-16-35)21-23-44(43,49)31-45(24-9-25-50-3)28-37(47)30-52-29-33-11-6-5-7-12-33/h5-7,10-12,14-16,18-20,27,36-37,41,46-47,49H,8-9,13,17,21-26,28-31H2,1-4H3/t36-,37+,41-,43-,44+/m0/s1