EdisonScientific/glyph-datasets huggingface dataset:
SMILES: CC1=CC=C(C=C1)S(=O)(=O)/N=C\2/[C@@H]([C@H](N2C3=CC=CC=C3)C4=CC=CC=C4)C5=CC=C(C=C5)Br
InChI: InChI=1S/C28H23BrN2O2S/c1-20-12-18-25(19-13-20)34(32,33)30-28-26(21-14-16-23(29)17-15-21)27(22-8-4-2-5-9-22)31(28)24-10-6-3-7-11-24/h2-19,26-27H,1H3/b30-28-/t26-,27-/m1/s1
SMILES: C=CCCCOC1[C@@H]([C@H]([C@@H]([C@H](O1)COCC2=CC=CC=C2)OCC3=CC=CC=C3)OCC4=CC=CC=C4)OCC5=CC=CC=C5
InChI: InChI=1S/C39H44O6/c1-2-3-16-25-41-39-38(44-29-34-23-14-7-15-24-34)37(43-28-33-21-12-6-13-22-33)36(42-27-32-19-10-5-11-20-32)35(45-39)30-40-26-31-17-8-4-9-18-31/h2,4-15,17-24,35-39H,1,3,16,25-30H2/t35-,36-,37+,38-,39?/m1/s1
SMILES: C1C=C[C@H]2[C@@H]1[C@H](NC3=C2C=CC=C3C(=O)[O-])C4=C(C(=CC=C4)Cl)Cl
InChI: InChI=1S/C19H15Cl2NO2/c20-15-9-3-7-13(16(15)21)17-11-5-1-4-10(11)12-6-2-8-14(19(23)24)18(12)22-17/h1-4,6-11,17,22H,5H2,(H,23,24)/p-1/t10-,11+,17-/m0/s1
SMILES: C1CC(C1)(CC2=CC=C(S2)Cl)C(C/C=C/[C@@H]3[C@H](CC[C@H]3O)C/C=C/CCCC(=O)O)O
InChI: InChI=1S/C25H35ClO4S/c26-23-14-12-19(31-23)17-25(15-6-16-25)22(28)9-5-8-20-18(11-13-21(20)27)7-3-1-2-4-10-24(29)30/h1,3,5,8,12,14,18,20-22,27-28H,2,4,6-7,9-11,13,15-17H2,(H,29,30)/b3-1+,8-5+/t18-,20+,21+,22?/m0/s1
SMILES: C[C@@H](C[C@H]([C@@H](C(C)(C)O)O)O)[C@@H]1CC=C2[C@]1(CC[C@H]3[C@]2([C@@H](C[C@@H]4[C@@]3(CC[C@H](C4(C)C)OC(=O)C)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)COC(=O)C)O)O)O)C)C
InChI: InChI=1S/C40H66O12/c1-20(17-24(43)34(47)37(6,7)48)23-11-12-26-38(23,8)15-13-27-39(9)16-14-29(50-22(3)42)36(4,5)28(39)18-30(40(26,27)10)52-35-33(46)32(45)31(44)25(51-35)19-49-21(2)41/h12,20,23-25,27-35,43-48H,11,13-19H2,1-10H3/t20-,23-,24+,25+,27+,28-,29+,30+,31+,32-,33+,34-,35-,38-,39+,40-/m0/s1
SMILES: CC1=CC=C(C=C1)S(=O)(=O)N2CC([C@H]3[C@@H]2CCCC3)(C4=CC=CC=C4)C5=CC=CC=C5
InChI: InChI=1S/C27H29NO2S/c1-21-16-18-24(19-17-21)31(29,30)28-20-27(22-10-4-2-5-11-22,23-12-6-3-7-13-23)25-14-8-9-15-26(25)28/h2-7,10-13,16-19,25-26H,8-9,14-15,20H2,1H3/t25-,26+/m1/s1
SMILES: CC(C)CCCC(C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@@H]4[C@@]3(CC[C@@H](C4)NCCCCC=C(C5=CC(=C(C(=C5)Cl)OC)C(=O)O)C6=CC(=C(C(=C6)Cl)OC)C(=O)O)C)C
InChI: InChI=1S/C49H69Cl2NO6/c1-29(2)12-11-13-30(3)39-17-18-40-36-16-15-33-28-34(19-21-48(33,4)41(36)20-22-49(39,40)5)52-23-10-8-9-14-35(31-24-37(46(53)54)44(57-6)42(50)26-31)32-25-38(47(55)56)45(58-7)43(51)27-32/h14,24-27,29-30,33-34,36,39-41,52H,8-13,15-23,28H2,1-7H3,(H,53,54)(H,55,56)/t30?,33-,34-,36-,39+,40-,41-,48-,49+/m0/s1
SMILES: COC1=C(C=C(C=C1)[C@@H]2[C@H]3[C@@H](C[C@@H]4C2=CC[C@H]5[C@@H]4C(=O)N(C5=O)C6=CC=C(C=C6)NC7=CC=CC=C7)C(=O)N(C3=O)C8=CC=C(C=C8)NC9=CC=CC=C9)O
InChI: InChI=1S/C45H38N4O6/c1-55-38-23-12-26(24-37(38)50)39-33-21-22-34-40(44(53)48(42(34)51)31-17-13-29(14-18-31)46-27-8-4-2-5-9-27)35(33)25-36-41(39)45(54)49(43(36)52)32-19-15-30(16-20-32)47-28-10-6-3-7-11-28/h2-21,23-24,34-36,39-41,46-47,50H,22,25H2,1H3/t34-,35+,36+,39-,40-,41+/m0/s1
SMILES: CC(C)(C)[Si](C)(C)OC[C@@H]1[C@]([C@]2([C@@H]([C@H]([C@@](O1)(O2)CCC=C)OCC3=CC=CC=C3)OCC4=CC=CC=C4)CO[Si](C5=CC=CC=C5)(C6=CC=CC=C6)C(C)(C)C)(C=C)O
InChI: InChI=1S/C50H66O7Si2/c1-11-13-34-50-45(53-36-40-28-20-15-21-29-40)44(52-35-39-26-18-14-19-27-39)49(57-50,48(51,12-2)43(56-50)37-54-58(9,10)46(3,4)5)38-55-59(47(6,7)8,41-30-22-16-23-31-41)42-32-24-17-25-33-42/h11-12,14-33,43-45,51H,1-2,13,34-38H2,3-10H3/t43-,44-,45-,48+,49-,50+/m1/s1
SMILES: C[C@]12CCC(CC1CCC3C2C(=O)C[C@]4(C3CC[C@@]4(C(=O)CO[Si](C)(C)C)O[Si](C)(C)C)C)O[Si](C)(C)C
InChI: InChI=1S/C30H56O5Si3/c1-28-16-14-22(34-37(6,7)8)18-21(28)12-13-23-24-15-17-30(35-38(9,10)11,26(32)20-33-36(3,4)5)29(24,2)19-25(31)27(23)28/h21-24,27H,12-20H2,1-11H3/t21?,22?,23?,24?,27?,28-,29-,30-/m0/s1
SMILES: CC1=C(SC2=C1C=C(C=C2)Cl)C3=NN(C(=C3)N4C(=O)[C@@H]5C[C@H]6[C@@H]7[C@H](CC=C6[C@@H]([C@@]5(C4=O)C)C8=C(C=CC=C8OC)O)C(=O)N(C7=O)CCC(=O)O)C
InChI: InChI=1S/C38H35ClN4O8S/c1-17-21-14-18(39)8-11-27(21)52-33(17)24-16-28(41(3)40-24)43-35(48)23-15-22-19(9-10-20-30(22)36(49)42(34(20)47)13-12-29(45)46)32(38(23,2)37(43)50)31-25(44)6-5-7-26(31)51-4/h5-9,11,14,16,20,22-23,30,32,44H,10,12-13,15H2,1-4H3,(H,45,46)/t20-,22+,23-,30-,32+,38+/m0/s1
SMILES: CCO[C@@H]1[C@H]([C@@H](C=C(O1)C(=O)NC2=CC(=C(C=C2)N3C(=O)C4=C(C3=O)C=C(C=C4)Cl)C)C5=CC6=C(C=C5)OCO6)CCCO
InChI: InChI=1S/C33H31ClN2O8/c1-3-41-33-23(5-4-12-37)24(19-6-11-27-28(14-19)43-17-42-27)16-29(44-33)30(38)35-21-8-10-26(18(2)13-21)36-31(39)22-9-7-20(34)15-25(22)32(36)40/h6-11,13-16,23-24,33,37H,3-5,12,17H2,1-2H3,(H,35,38)/t23-,24-,33-/m0/s1
SMILES: CCO[C@@H]1[C@H]([C@@H](C=C(O1)C(=O)NCCCN2CCCC2=O)C3=CC4=C(C=C3)OCO4)CCOCCOCCO
InChI: InChI=1S/C28H40N2O9/c1-2-36-28-21(8-13-34-15-16-35-14-12-31)22(20-6-7-23-24(17-20)38-19-37-23)18-25(39-28)27(33)29-9-4-11-30-10-3-5-26(30)32/h6-7,17-18,21-22,28,31H,2-5,8-16,19H2,1H3,(H,29,33)/t21-,22-,28-/m0/s1
SMILES: CC1(CN([C@H]2N1C(=O)[C@]2(C3CCCCC3)OC)C(=O)OCC4=CC=CC=C4)C
InChI: InChI=1S/C22H30N2O4/c1-21(2)15-23(20(26)28-14-16-10-6-4-7-11-16)18-22(27-3,19(25)24(18)21)17-12-8-5-9-13-17/h4,6-7,10-11,17-18H,5,8-9,12-15H2,1-3H3/t18-,22+/m0/s1
SMILES: COC1=CC=CC(=C1O)[C@H]2C3=CC[C@H]4[C@@H]([C@@H]3CC5=C2C(=O)C=C(C5=O)Br)C(=O)N(C4=O)C6=CC=C(C=C6)N7CCOCC7
InChI: InChI=1S/C33H29BrN2O7/c1-42-26-4-2-3-20(31(26)39)27-19-9-10-21-28(22(19)15-23-29(27)25(37)16-24(34)30(23)38)33(41)36(32(21)40)18-7-5-17(6-8-18)35-11-13-43-14-12-35/h2-9,16,21-22,27-28,39H,10-15H2,1H3/t21-,22+,27+,28-/m0/s1
SMILES: C[C@@H]1CCCC[C@@]12C(=O)N(C(=O)N2)CC(=O)O[C@@H](C)C(=O)N(C(C)C)C(C)C
InChI: InChI=1S/C20H33N3O5/c1-12(2)23(13(3)4)17(25)15(6)28-16(24)11-22-18(26)20(21-19(22)27)10-8-7-9-14(20)5/h12-15H,7-11H2,1-6H3,(H,21,27)/t14-,15+,20+/m1/s1
SMILES: CC1=CC=C(C=C1)S(=O)(=O)OC[C@@H]2[C@@H]3[C@H]([C@@H](C(=O)O2)OS(=O)(=O)C(F)(F)F)OC4(O3)CCCCC4
InChI: InChI=1S/C20H23F3O10S2/c1-12-5-7-13(8-6-12)34(25,26)29-11-14-15-16(32-19(31-15)9-3-2-4-10-19)17(18(24)30-14)33-35(27,28)20(21,22)23/h5-8,14-17H,2-4,9-11H2,1H3/t14-,15-,16-,17+/m1/s1
SMILES: CC(=O)OC[C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)SC2=C(C=C(C(=C2)NCC(=O)OC)[N+](=O)[O-])[N+](=O)[O-])OC(=O)C)OC(=O)C)OC(=O)C
InChI: InChI=1S/C23H27N3O15S/c1-10(27)37-9-17-20(38-11(2)28)21(39-12(3)29)22(40-13(4)30)23(41-17)42-18-6-14(24-8-19(31)36-5)15(25(32)33)7-16(18)26(34)35/h6-7,17,20-24H,8-9H2,1-5H3/t17-,20+,21+,22-,23+/m1/s1
SMILES: CC(=O)NC1=CC=C(C=C1)C2=N[C@@H]3CCN(C[C@@H]3C4=CC(=C(C=C42)OC)OC)C
InChI: InChI=1S/C23H27N3O3/c1-14(27)24-16-7-5-15(6-8-16)23-18-12-22(29-4)21(28-3)11-17(18)19-13-26(2)10-9-20(19)25-23/h5-8,11-12,19-20H,9-10,13H2,1-4H3,(H,24,27)/t19-,20-/m1/s1
SMILES: C[C@]12CC[C@@H]3[C@]4(CCC(C[C@]45C=C[C@@]3([C@@H]1CC[C@]2(CN6CCN(CC6)C7=CC=CC=C7OC)O)C(=C5)C(=O)C8=CC=CO8)O)C
InChI: InChI=1S/C38H48N2O5/c1-34-13-10-26(41)23-36(34)16-17-38(27(24-36)33(42)30-9-6-22-45-30)31(34)11-14-35(2)32(38)12-15-37(35,43)25-39-18-20-40(21-19-39)28-7-4-5-8-29(28)44-3/h4-9,16-17,22,24,26,31-32,41,43H,10-15,18-21,23,25H2,1-3H3/t26?,31-,32-,34-,35+,36+,37-,38-/m1/s1
SMILES: C[C@@]1(CC[C@@]2(O1)[C@@]3(CCCC([C@H]3CC[C@@]2(C)O)(C)C)C)CC(=O)OC
InChI: InChI=1S/C21H36O4/c1-17(2)9-7-10-19(4)15(17)8-11-20(5,23)21(19)13-12-18(3,25-21)14-16(22)24-6/h15,23H,7-14H2,1-6H3/t15-,18-,19-,20-,21-/m1/s1
SMILES: CCOC(=O)C1=C(NC(=C1C)C(=O)CN2C(=O)[C@]3(CCCC[C@H]3C)NC2=O)C
InChI: InChI=1S/C20H27N3O5/c1-5-28-17(25)15-12(3)16(21-13(15)4)14(24)10-23-18(26)20(22-19(23)27)9-7-6-8-11(20)2/h11,21H,5-10H2,1-4H3,(H,22,27)/t11-,20-/m1/s1
SMILES: CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H](C(O1)OC(=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/C36H30O11/c1-23(37)42-22-28-29(44-32(38)24-14-6-2-7-15-24)30(45-33(39)25-16-8-3-9-17-25)31(46-34(40)26-18-10-4-11-19-26)36(43-28)47-35(41)27-20-12-5-13-21-27/h2-21,28-31,36H,22H2,1H3/t28-,29-,30+,31-,36?/m1/s1
SMILES: CC1=C(C2=C(C=C1)NC(=C2N=NC(=O)C3[C@H]4[C@@H]3CCCC4)O)Br
InChI: InChI=1S/C17H18BrN3O2/c1-8-6-7-11-13(14(8)18)15(17(23)19-11)20-21-16(22)12-9-4-2-3-5-10(9)12/h6-7,9-10,12,19,23H,2-5H2,1H3/t9-,10+,12?
SMILES: C[C@@]12CC[C@@H]3[C@]([C@@H]1CC[C@H]([C@H]2CC(=O)N4CCOCC4)O)(CO[C@H](O3)COC)C
InChI: InChI=1S/C22H37NO6/c1-21-7-6-18-22(2,14-28-20(29-18)13-26-3)17(21)5-4-16(24)15(21)12-19(25)23-8-10-27-11-9-23/h15-18,20,24H,4-14H2,1-3H3/t15-,16-,17-,18-,20-,21+,22+/m1/s1
SMILES: CC1=CC(O[C@H]([C@]1(C)O)O)[C@@H](C)C2=CC3=C(C=C2)C4C[C@H]5[C@@]6(O5)CC=CC(=O)[C@@]6(C4CC3)C
InChI: InChI=1S/C28H34O5/c1-15-12-22(32-25(30)27(15,4)31)16(2)17-7-9-19-18(13-17)8-10-21-20(19)14-24-28(33-24)11-5-6-23(29)26(21,28)3/h5-7,9,12-13,16,20-22,24-25,30-31H,8,10-11,14H2,1-4H3/t16-,20?,21?,22?,24-,25+,26-,27+,28-/m0/s1
SMILES: CC[C@H](C)[C@@H]1[C@@H]2[C@@H](C(=O)N(C2=O)CC3=CC=CC=C3)[C@@]4(N1)C5=CC=CC=C5NC4=O
InChI: InChI=1S/C24H25N3O3/c1-3-14(2)20-18-19(22(29)27(21(18)28)13-15-9-5-4-6-10-15)24(26-20)16-11-7-8-12-17(16)25-23(24)30/h4-12,14,18-20,26H,3,13H2,1-2H3,(H,25,30)/t14-,18-,19-,20+,24-/m0/s1
SMILES: CCON=C1C[C@@H]([C@@]2([C@@H]3C1=C[C@@H]([C@H]([C@@H]3C4=C(O2)C=CC(=C4)OC5=CC(=C(C=C5)C)C)CCCCO)CCCCO)OCC=C)N(CC6=CC=C(C=C6)F)C(=O)C7=CC=C(C=C7)C#N
InChI: InChI=1S/C52H58FN3O7/c1-5-27-60-52-48(56(33-37-16-20-40(53)21-17-37)51(59)38-18-14-36(32-54)15-19-38)31-46(55-61-6-2)44-29-39(11-7-9-25-57)43(12-8-10-26-58)49(50(44)52)45-30-42(23-24-47(45)63-52)62-41-22-13-34(3)35(4)28-41/h5,13-24,28-30,39,43,48-50,57-58H,1,6-12,25-27,31,33H2,2-4H3/t39-,43+,48-,49+,50+,52+/m0/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(=NN6C)C7=C(C8=C(S7)C=CC(=C8)Cl)C)C)C(=O)N(C4=O)C9=CC=C(C=C9)Br
InChI: InChI=1S/C42H36BrClN4O5S/c1-19-14-22(15-20(2)36(19)49)35-26-11-12-27-34(40(52)47(38(27)50)25-9-6-23(43)7-10-25)29(26)17-30-39(51)48(41(53)42(30,35)4)33-18-31(45-46(33)5)37-21(3)28-16-24(44)8-13-32(28)54-37/h6-11,13-16,18,27,29-30,34-35,49H,12,17H2,1-5H3/t27-,29+,30-,34-,35-,42+/m0/s1
SMILES: CC#CCN1C[C@@H]([C@@H](C1)NC(=O)C2=CC=C(C=C2)CN3C(=NC4=CC=CC=C43)C)C(=O)NO
InChI: InChI=1S/C25H27N5O3/c1-3-4-13-29-15-20(25(32)28-33)22(16-29)27-24(31)19-11-9-18(10-12-19)14-30-17(2)26-21-7-5-6-8-23(21)30/h5-12,20,22,33H,13-16H2,1-2H3,(H,27,31)(H,28,32)/t20-,22+/m0/s1
SMILES: C1=CC=C(C=C1)CSCCC(=O)NCCO[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O[C@@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O)O)O
InChI: InChI=1S/C24H37NO12S/c26-10-14-17(29)18(30)20(32)24(35-14)37-22-15(11-27)36-23(21(33)19(22)31)34-8-7-25-16(28)6-9-38-12-13-4-2-1-3-5-13/h1-5,14-15,17-24,26-27,29-33H,6-12H2,(H,25,28)/t14-,15-,17+,18+,19-,20-,21-,22+,23-,24-/m1/s1
SMILES: C[C@@H]1CCCC[C@@H]1N2C(=O)C(=O)N(C2=O)CC(=O)NC3=CC=CC4=CC=CC=C43
InChI: InChI=1S/C22H23N3O4/c1-14-7-2-5-12-18(14)25-21(28)20(27)24(22(25)29)13-19(26)23-17-11-6-9-15-8-3-4-10-16(15)17/h3-4,6,8-11,14,18H,2,5,7,12-13H2,1H3,(H,23,26)/t14-,18+/m1/s1
SMILES: CCOC(=O)[C@@H]([C@@H]1[C@H]([C@@H](C(O1)O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)OC(=O)C2=CC=CC=C2
InChI: InChI=1S/C27H46O8Si2/c1-12-31-24(29)21(33-23(28)18-16-14-13-15-17-18)19-20(34-36(8,9)26(2,3)4)22(25(30)32-19)35-37(10,11)27(5,6)7/h13-17,19-22,25,30H,12H2,1-11H3/t19-,20+,21+,22-,25?/m0/s1
SMILES: CC(=O)N1CC=C2[C@@H](C1)[C@@H](C(=C(C2(C#N)C#N)N)C#N)C3=CC(=CC=C3)Br
InChI: InChI=1S/C20H16BrN5O/c1-12(27)26-6-5-17-16(9-26)18(13-3-2-4-14(21)7-13)15(8-22)19(25)20(17,10-23)11-24/h2-5,7,16,18H,6,9,25H2,1H3/t16-,18-/m1/s1
SMILES: COC1=CC=C(C=C1)[C@H]2[C@H]3[C@@H](C(=O)N(C3=O)CC4=CC=CC=C4)N(N2)CC5=CC=CC=C5
InChI: InChI=1S/C26H25N3O3/c1-32-21-14-12-20(13-15-21)23-22-24(29(27-23)17-19-10-6-3-7-11-19)26(31)28(25(22)30)16-18-8-4-2-5-9-18/h2-15,22-24,27H,16-17H2,1H3/t22-,23-,24-/m0/s1
SMILES: CC(C)[C@H]1[C@@H]([C@H](N(O1)C)C2=CC=C(C=C2)OC)[N+](=O)[O-]
InChI: InChI=1S/C14H20N2O4/c1-9(2)14-13(16(17)18)12(15(3)20-14)10-5-7-11(19-4)8-6-10/h5-9,12-14H,1-4H3/t12-,13-,14+/m1/s1
SMILES: CCCN([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)O)OCC=C)CCCCO)CCCCO)C(=O)C5=CC6=CC=CC=C6C=C5
InChI: InChI=1S/C45H58N2O7/c1-6-22-47(43(51)33-19-18-30-14-8-9-15-31(30)26-33)40-29-38(46-54-44(3,4)5)36-27-32(16-10-12-23-48)35(17-11-13-24-49)41-37-28-34(50)20-21-39(37)53-45(40,42(36)41)52-25-7-2/h7-9,14-15,18-21,26-28,32,35,40-42,48-50H,2,6,10-13,16-17,22-25,29H2,1,3-5H3/t32-,35+,40-,41+,42+,45+/m0/s1
SMILES: C/C/1=C\CCC(=C)[C@@H]2COC(=O)[C@H]([C@H]2CC1)C/C=C/C(C)C
InChI: InChI=1S/C20H30O2/c1-14(2)7-5-10-18-17-12-11-15(3)8-6-9-16(4)19(17)13-22-20(18)21/h5,7-8,14,17-19H,4,6,9-13H2,1-3H3/b7-5+,15-8+/t17-,18+,19+/m1/s1
SMILES: COC1=C(C=C(C=C1)C=NNC(=O)[C@H]2[C@H](CNC2=O)C3=CC=CC=C3)O
InChI: InChI=1S/C19H19N3O4/c1-26-16-8-7-12(9-15(16)23)10-21-22-19(25)17-14(11-20-18(17)24)13-5-3-2-4-6-13/h2-10,14,17,23H,11H2,1H3,(H,20,24)(H,22,25)/t14-,17+/m1/s1
SMILES: [CH3-].[CH3-].[CH3-].[CH3-].CSC.C1CC[C@@H]([C@H](C1)N=CC2=CC=CC=[C-]2)N=CC3=CC=CC=[C-]3.Br[Pt].Br[Pt]
InChI: InChI=1S/C20H20N2.C2H6S.4CH3.2BrH.2Pt/c1-3-9-17(10-4-1)15-21-19-13-7-8-14-20(19)22-16-18-11-5-2-6-12-18;1-3-2;;;;;;;;/h1-6,9,11,15-16,19-20H,7-8,13-14H2;1-2H3;4*1H3;2*1H;;/q-2;;4*-1;;;2*+1/p-2/t19-,20-;;;;;;;;;/m0........./s1
SMILES: CN1CC[C@]23[C@@H]4[C@H]1CC5=C2C(=C(C=C5)O)O[C@H]3C6=NN=C(C=C6C4)C7=CC=CC=C7
InChI: InChI=1S/C25H23N3O2/c1-28-10-9-25-17-11-16-12-18(14-5-3-2-4-6-14)26-27-22(16)24(25)30-23-20(29)8-7-15(21(23)25)13-19(17)28/h2-8,12,17,19,24,29H,9-11,13H2,1H3/t17-,19+,24-,25-/m0/s1
SMILES: C=C1[C@@H]([C@H](N2C(=NC(=N2)CCCO)N1)C3=CC=CC=N3)C(=O)NC4=CC=CC=C4
InChI: InChI=1S/C21H22N6O2/c1-14-18(20(29)24-15-8-3-2-4-9-15)19(16-10-5-6-12-22-16)27-21(23-14)25-17(26-27)11-7-13-28/h2-6,8-10,12,18-19,28H,1,7,11,13H2,(H,24,29)(H,23,25,26)/t18-,19+/m0/s1
SMILES: COC1=CC(=CC(=C1)/C=C/C(=O)N[C@@H]2[C@@H]([C@H](O[C@H]2N3C=NC4=C(N=CN=C43)NCC5=CC=CC6=CC=CC=C65)CO)O)OC
InChI: InChI=1S/C32H32N6O6/c1-42-22-12-19(13-23(14-22)43-2)10-11-26(40)37-27-29(41)25(16-39)44-32(27)38-18-36-28-30(34-17-35-31(28)38)33-15-21-8-5-7-20-6-3-4-9-24(20)21/h3-14,17-18,25,27,29,32,39,41H,15-16H2,1-2H3,(H,37,40)(H,33,34,35)/b11-10+/t25-,27-,29-,32-/m1/s1
SMILES: CC1(O[C@H]2[C@@H](O1)[C@H](O[C@H]3[C@@H]2OC(O3)(C)C)[C@H](CCO)NC[C@@H]4[C@@H]([C@@H]5[C@H](O4)OC(O5)(C)C)OCC=C)C
InChI: InChI=1S/C25H41NO10/c1-8-11-28-16-14(29-21-19(16)33-24(4,5)35-21)12-26-13(9-10-27)15-17-18(32-23(2,3)31-17)20-22(30-15)36-25(6,7)34-20/h8,13-22,26-27H,1,9-12H2,2-7H3/t13-,14+,15+,16-,17-,18-,19+,20+,21+,22+/m0/s1
SMILES: CC(C)C1=CC=CC=C1NC(=O)[C@@H]2[C@H]3C[C@@H]([C@H]2C(=O)[O-])C=C3
InChI: InChI=1S/C18H21NO3/c1-10(2)13-5-3-4-6-14(13)19-17(20)15-11-7-8-12(9-11)16(15)18(21)22/h3-8,10-12,15-16H,9H2,1-2H3,(H,19,20)(H,21,22)/p-1/t11-,12+,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)C(Cl)(Cl)Cl)CN(C)CC5=CC=CC=C5
InChI: InChI=1S/C36H37Cl3N2O4/c1-24-32(22-41(2)21-25-8-4-3-5-9-25)44-34(45-33(24)28-16-14-26(23-42)15-17-28)31-13-7-12-30(19-31)29-11-6-10-27(18-29)20-40-35(43)36(37,38)39/h3-19,24,32-34,42H,20-23H2,1-2H3,(H,40,43)/t24-,32+,33+,34+/m1/s1
SMILES: C1C=C[C@H]2[C@H]1[C@@H]3C4=CC=CC=C4C(=O)N3C5=C2C6=CC=CC=C6C=C5
InChI: InChI=1S/C23H17NO/c25-23-19-9-4-3-8-18(19)22-17-11-5-10-16(17)21-15-7-2-1-6-14(15)12-13-20(21)24(22)23/h1-10,12-13,16-17,22H,11H2/t16-,17-,22+/m0/s1
SMILES: C[C@@H]1CC[C@@H]2[C@@H](C1)O[C@H](N(C2(C)C)C(=O)C(=C)C)/C=C(\C)/C3=CC=CC=C3
InChI: InChI=1S/C24H33NO2/c1-16(2)23(26)25-22(15-18(4)19-10-8-7-9-11-19)27-21-14-17(3)12-13-20(21)24(25,5)6/h7-11,15,17,20-22H,1,12-14H2,2-6H3/b18-15+/t17-,20-,21-,22+/m1/s1
SMILES: C[C@H]1[C@H]([C@H](C[C@H](O1)O[C@H]2C[C@@](CC3=C2C(=C4C(=C3O)C(=O)C5=C(C4=O)C(=CC=C5)OC)O)(C(=O)COC(=O)CC(C[N+](C)(C)C)O)O)O)O
InChI: InChI=1S/C34H41NO14/c1-15-29(40)19(37)10-24(48-15)49-21-12-34(45,22(38)14-47-23(39)9-16(36)13-35(2,3)4)11-18-26(21)33(44)28-27(31(18)42)30(41)17-7-6-8-20(46-5)25(17)32(28)43/h6-8,15-16,19,21,24,29,36-37,40,45H,9-14H2,1-5H3,(H-,41,42,43,44)/p+1/t15-,16?,19-,21-,24+,29+,34-/m0/s1
SMILES: CN1C[C@@H]2C[C@H]3CCC(=O)C4[C@H]3N2C[C@@H]1CC5=C[C@H]4C(=O)CC5
InChI: InChI=1S/C19H26N2O2/c1-20-9-14-8-12-3-5-17(23)18-15-7-11(2-4-16(15)22)6-13(20)10-21(14)19(12)18/h7,12-15,18-19H,2-6,8-10H2,1H3/t12-,13+,14+,15+,18?,19+/m1/s1
SMILES: CC1=C([C@H]([C@@H]([C@]2(N1CCCO2)C)C(=O)OC)C3=CC=C(C=C3)[N+](=O)[O-])C(=O)OC
InChI: InChI=1S/C20H24N2O7/c1-12-15(18(23)27-3)16(13-6-8-14(9-7-13)22(25)26)17(19(24)28-4)20(2)21(12)10-5-11-29-20/h6-9,16-17H,5,10-11H2,1-4H3/t16-,17-,20+/m1/s1
SMILES: C[C@H]1CCC[C@]2(C1=C[C@H]3[C@@H](C2)OC(=O)[C@@H]3C[NH+]4CCN(CC4)C5=CC=CC=C5OC)C
InChI: InChI=1S/C26H36N2O3/c1-18-7-6-10-26(2)16-24-19(15-21(18)26)20(25(29)31-24)17-27-11-13-28(14-12-27)22-8-4-5-9-23(22)30-3/h4-5,8-9,15,18-20,24H,6-7,10-14,16-17H2,1-3H3/p+1/t18-,19+,20+,24+,26+/m0/s1
SMILES: C1C=CC[C@@H]2[C@@H]1C(=O)N(C2=O)CC(=O)NC3=CC=CC=C3Cl
InChI: InChI=1S/C16H15ClN2O3/c17-12-7-3-4-8-13(12)18-14(20)9-19-15(21)10-5-1-2-6-11(10)16(19)22/h1-4,7-8,10-11H,5-6,9H2,(H,18,20)/t10-,11-/m1/s1
SMILES: CCN(CC)C(=O)[C@]1(C[C@H]1[C@H](CCOC(=O)C(C)(C)C)O)C2=CC=CC=C2
InChI: InChI=1S/C22H33NO4/c1-6-23(7-2)19(25)22(16-11-9-8-10-12-16)15-17(22)18(24)13-14-27-20(26)21(3,4)5/h8-12,17-18,24H,6-7,13-15H2,1-5H3/t17-,18-,22+/m0/s1
SMILES: CC(C)C1=CC2=CC(=O)[C@H]3[C@](C2=C(C1=O)O)(CCCC3(C)C)C
InChI: InChI=1S/C20H26O3/c1-11(2)13-9-12-10-14(21)18-19(3,4)7-6-8-20(18,5)15(12)17(23)16(13)22/h9-11,18,23H,6-8H2,1-5H3/t18-,20+/m1/s1
SMILES: CN1[C@@H]([C@@]2(CN(C[C@]([C@@H]1C3=CC=CC=N3)(C2=O)C(=O)OC)CCN4CCCCC4)C(=O)OC)C5=CC=CC=N5
InChI: InChI=1S/C29H37N5O5/c1-32-23(21-11-5-7-13-30-21)28(26(36)38-2)19-34(18-17-33-15-9-4-10-16-33)20-29(25(28)35,27(37)39-3)24(32)22-12-6-8-14-31-22/h5-8,11-14,23-24H,4,9-10,15-20H2,1-3H3/t23-,24+,28-,29+
SMILES: [H][C@@]1(C[C@]([C@@]2([C@@]1([C@@H]3CCC4=CC(=O)CCC4=C3CC2)[3H])C)(CC#N)O)[3H]
InChI: InChI=1S/C20H25NO2/c1-19-8-6-16-15-5-3-14(22)12-13(15)2-4-17(16)18(19)7-9-20(19,23)10-11-21/h12,17-18,23H,2-10H2,1H3/t17-,18+,19+,20-/m1/s1/i7T,18T/t7-,17+,18-,19-,20+/m0
SMILES: CC(C)(C)OC(=O)N1[C@H](C[C@@]23[C@@H]1CC4(C[C@@H]2CCNC3=O)OCCO4)CO[Si](C5=CC=CC=C5)(C6=CC=CC=C6)C(C)(C)C
InChI: InChI=1S/C35H48N2O6Si/c1-32(2,3)43-31(39)37-26(22-35-25(17-18-36-30(35)38)21-34(23-29(35)37)40-19-20-41-34)24-42-44(33(4,5)6,27-13-9-7-10-14-27)28-15-11-8-12-16-28/h7-16,25-26,29H,17-24H2,1-6H3,(H,36,38)/t25-,26+,29-,35-/m0/s1
SMILES: C[C@H]1CCC[C@H]([C@H]1C)[NH2+][C@@H](C)C(=O)NC2=C(C=C(C=C2C)C)C
InChI: InChI=1S/C20H32N2O/c1-12-10-14(3)19(15(4)11-12)22-20(23)17(6)21-18-9-7-8-13(2)16(18)5/h10-11,13,16-18,21H,7-9H2,1-6H3,(H,22,23)/p+1/t13-,16-,17-,18+/m0/s1
SMILES: C[C@H]1[C@H]2CC[C@@H]3[C@@]2(CCC4[C@H]3CC=C5[C@@]4(CC[C@@H](C5)N(C)C(=O)[C@@H](CC6=CC=CC=C6)N)C)CN1C
InChI: InChI=1S/C32H47N3O/c1-21-26-12-13-28-25-11-10-23-19-24(35(4)30(36)29(33)18-22-8-6-5-7-9-22)14-16-31(23,2)27(25)15-17-32(26,28)20-34(21)3/h5-10,21,24-29H,11-20,33H2,1-4H3/t21-,24-,25+,26+,27?,28-,29+,31-,32-/m0/s1
SMILES: CC1COC2=C1C=C(C=C2)S(=O)(=O)N(C[C@H]([C@H](CC3=CC=CC=C3)NC(=O)O[C@H]4CO[C@@H]5[C@H]4CCO5)O)CC(C)C
InChI: InChI=1S/C30H40N2O8S/c1-19(2)15-32(41(35,36)22-9-10-27-24(14-22)20(3)17-38-27)16-26(33)25(13-21-7-5-4-6-8-21)31-30(34)40-28-18-39-29-23(28)11-12-37-29/h4-10,14,19-20,23,25-26,28-29,33H,11-13,15-18H2,1-3H3,(H,31,34)/t20?,23-,25-,26+,28-,29+/m0/s1
SMILES: CCCCC(=O)N[C@@H]1[C@H](C[C@](O[C@H]1[C@@H]([C@@H](COC(=O)C)OC(=O)C)OC(=O)C)(C(=O)OC)O)OC(=O)C
InChI: InChI=1S/C23H35NO13/c1-7-8-9-18(29)24-19-16(34-13(3)26)10-23(31,22(30)32-6)37-21(19)20(36-15(5)28)17(35-14(4)27)11-33-12(2)25/h16-17,19-21,31H,7-11H2,1-6H3,(H,24,29)/t16-,17+,19+,20+,21+,23-/m0/s1
SMILES: CC(=O)OCC([C@@H]1[C@@H]([C@H]([C@@H](O1)N2C3=NC(=NC=C3SC2=O)N)OC(=O)C)OC(=O)C)OC(=O)C
InChI: InChI=1S/C19H22N4O10S/c1-7(24)29-6-11(30-8(2)25)13-14(31-9(3)26)15(32-10(4)27)17(33-13)23-16-12(34-19(23)28)5-21-18(20)22-16/h5,11,13-15,17H,6H2,1-4H3,(H2,20,21,22)/t11?,13-,14+,15-,17-/m1/s1
SMILES: C[C@]12CC[C@](C1(C)C)(C[C@H]2OC(=O)C(Cl)(Cl)Cl)C(=O)OC
InChI: InChI=1S/C14H19Cl3O4/c1-11(2)12(3)5-6-13(11,9(18)20-4)7-8(12)21-10(19)14(15,16)17/h8H,5-7H2,1-4H3/t8-,12-,13+/m1/s1
SMILES: CC(=O)OCC[C@H]1C[C@H]([C@H]([C@@H]1OC(=O)C)OC(=O)C)OC(=O)C
InChI: InChI=1S/C15H22O8/c1-8(16)20-6-5-12-7-13(21-9(2)17)15(23-11(4)19)14(12)22-10(3)18/h12-15H,5-7H2,1-4H3/t12-,13+,14+,15+/m0/s1
SMILES: C[NH+](CC1=NC(=NO1)C2=CC=C(C=C2)C(F)(F)F)[C@@H]3CS(=O)(=O)C[C@@H]3O
InChI: InChI=1S/C15H16F3N3O4S/c1-21(11-7-26(23,24)8-12(11)22)6-13-19-14(20-25-13)9-2-4-10(5-3-9)15(16,17)18/h2-5,11-12,22H,6-8H2,1H3/p+1/t11-,12+/m1/s1
SMILES: CC(=O)C1C(=O)O[C@@]12CCCC[C@@H]2O[Si](C)(C)C(C)(C)C
InChI: InChI=1S/C16H28O4Si/c1-11(17)13-14(18)19-16(13)10-8-7-9-12(16)20-21(5,6)15(2,3)4/h12-13H,7-10H2,1-6H3/t12-,13?,16+/m0/s1
SMILES: CN(CC1=CN(N=C1)C2=CC=CC=C2)C(=O)CCN3C(=O)[C@@H]4CCCC[C@@H]4C3=O
InChI: InChI=1S/C22H26N4O3/c1-24(14-16-13-23-26(15-16)17-7-3-2-4-8-17)20(27)11-12-25-21(28)18-9-5-6-10-19(18)22(25)29/h2-4,7-8,13,15,18-19H,5-6,9-12,14H2,1H3/t18-,19+
SMILES: C1C[C@H]2[C@@H]([C@H]([C@@H]1O2)C(=O)NC3=CC=CC=C3C(=O)O)C(=O)O
InChI: InChI=1S/C15H15NO6/c17-13(16-8-4-2-1-3-7(8)14(18)19)11-9-5-6-10(22-9)12(11)15(20)21/h1-4,9-12H,5-6H2,(H,16,17)(H,18,19)(H,20,21)/t9-,10+,11+,12+/m1/s1
SMILES: CCN1CC[C@@H]2[C@H](CC1)N(C3=C2C=C(C=C3)S(=O)(=O)C4=CC=C(C=C4)C)C
InChI: InChI=1S/C22H28N2O2S/c1-4-24-13-11-19-20-15-18(9-10-21(20)23(3)22(19)12-14-24)27(25,26)17-7-5-16(2)6-8-17/h5-10,15,19,22H,4,11-14H2,1-3H3/t19-,22-/m0/s1
SMILES: CO[C@@]1([C@@H]([C@H]([C@@H](C(=C)O1)OCC2=CC=CC=C2)OCC3=CC=CC=C3)OCC4=CC=CC=C4)C=C
InChI: InChI=1S/C30H32O5/c1-4-30(31-3)29(34-22-26-18-12-7-13-19-26)28(33-21-25-16-10-6-11-17-25)27(23(2)35-30)32-20-24-14-8-5-9-15-24/h4-19,27-29H,1-2,20-22H2,3H3/t27-,28+,29-,30+/m1/s1
SMILES: C1C=CC[C@H]2[C@H]1C(=O)N(C2=O)C3=NN4C(=CC(=NC4=N3)C5=CC=CC=C5)C6=CC=CC=C6
InChI: InChI=1S/C25H19N5O2/c31-22-18-13-7-8-14-19(18)23(32)29(22)25-27-24-26-20(16-9-3-1-4-10-16)15-21(30(24)28-25)17-11-5-2-6-12-17/h1-12,15,18-19H,13-14H2/t18-,19-/m0/s1
SMILES: C[C@H]1CCCC[C@H]1NC(=O)/C(=C/C2=C(C=CC(=C2)Br)OC)/C#N
InChI: InChI=1S/C18H21BrN2O2/c1-12-5-3-4-6-16(12)21-18(22)14(11-20)9-13-10-15(19)7-8-17(13)23-2/h7-10,12,16H,3-6H2,1-2H3,(H,21,22)/b14-9+/t12-,16+/m0/s1
SMILES: C[C@H](CCCC(C)(C)CO)[C@H]1CC[C@@H]\2[C@@]1(CCC/C2=C\C=C/3\C[C@H](C[C@@H](C3=C)O)O)C
InChI: InChI=1S/C28H46O3/c1-19(8-6-14-27(3,4)18-29)24-12-13-25-21(9-7-15-28(24,25)5)10-11-22-16-23(30)17-26(31)20(22)2/h10-11,19,23-26,29-31H,2,6-9,12-18H2,1,3-5H3/b21-10+,22-11-/t19-,23-,24-,25+,26+,28-/m1/s1
SMILES: C[C@@H](CCCC(C)C)[C@@H]1CC[C@@H]2[C@@]1(CC[C@@H]3[C@@H]2CC=C4[C@@]3(CC[C@@H](C4)OC(=O)C5=CC(=CC=C5)Cl)C)C
InChI: InChI=1S/C34H49ClO2/c1-22(2)8-6-9-23(3)29-14-15-30-28-13-12-25-21-27(37-32(36)24-10-7-11-26(35)20-24)16-18-33(25,4)31(28)17-19-34(29,30)5/h7,10-12,20,22-23,27-31H,6,8-9,13-19,21H2,1-5H3/t23-,27-,28+,29-,30-,31+,33-,34+/m0/s1
SMILES: C[C@@]1(CC[C@H]2[C@H](O1)C3=CC=CC=C3OC2(C)C)C#CC[NH+]4CCCCC4
InChI: InChI=1S/C23H31NO2/c1-22(2)19-12-14-23(3,13-9-17-24-15-7-4-8-16-24)26-21(19)18-10-5-6-11-20(18)25-22/h5-6,10-11,19,21H,4,7-8,12,14-17H2,1-3H3/p+1/t19-,21+,23-/m0/s1
SMILES: C[C@H]([C@@H]1[C@H](N(C1=O)C(=P(C)(C2=CC=CC=C2)C3=CC=CC=C3)C(=O)OC)SC(=O)C4=CC=CC=C4)O[Si](C)(C)C(C)(C)C
InChI: InChI=1S/C34H42NO5PSSi/c1-24(40-43(7,8)34(2,3)4)28-29(36)35(31(28)42-33(38)25-18-12-9-13-19-25)30(32(37)39-5)41(6,26-20-14-10-15-21-26)27-22-16-11-17-23-27/h9-24,28,31H,1-8H3/t24-,28+,31-/m1/s1
SMILES: CCCC(=O)N(CC1=CC=C(C=C1)Cl)[C@@H]2C=C([C@H]3[C@@H]([C@H]2O)OC4=CC=CC=C34)C(=O)NCCO
InChI: InChI=1S/C26H29ClN2O5/c1-2-5-22(31)29(15-16-8-10-17(27)11-9-16)20-14-19(26(33)28-12-13-30)23-18-6-3-4-7-21(18)34-25(23)24(20)32/h3-4,6-11,14,20,23-25,30,32H,2,5,12-13,15H2,1H3,(H,28,33)/t20-,23+,24+,25+/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)C4=CC=CC(=C4)CNC(=O)NC56CC7CC(C5)CC(C7)C6)CSC8=CC=CC=N8
InChI: InChI=1S/C42H47N3O4S/c1-27-37(26-50-38-7-2-3-16-43-38)48-40(49-39(27)34-10-8-28(25-46)9-11-34)35-14-12-33(13-15-35)36-6-4-5-29(20-36)24-44-41(47)45-42-21-30-17-31(22-42)19-32(18-30)23-42/h2-16,20,27,30-32,37,39-40,46H,17-19,21-26H2,1H3,(H2,44,45,47)/t27-,30?,31?,32?,37+,39+,40+,42?/m1/s1
SMILES: CC1COC(O1)[C@@H]2CN(C[C@H]2CN3CCC(CC3)C4=CC=C(C=C4)F)C(=O)C5=CC=CC6=CC=CC=C65
InChI: InChI=1S/C31H35FN2O3/c1-21-20-36-31(37-21)29-19-34(30(35)28-8-4-6-24-5-2-3-7-27(24)28)18-25(29)17-33-15-13-23(14-16-33)22-9-11-26(32)12-10-22/h2-12,21,23,25,29,31H,13-20H2,1H3/t21?,25-,29-,31?/m1/s1
SMILES: C1CC2=CC=CC=C2C3=NN([C@@H]([C@@H]31)C4=CC=C(C=C4)Cl)C(=S)NC5=CC=CC=C5
InChI: InChI=1S/C24H20ClN3S/c25-18-13-10-17(11-14-18)23-21-15-12-16-6-4-5-9-20(16)22(21)27-28(23)24(29)26-19-7-2-1-3-8-19/h1-11,13-14,21,23H,12,15H2,(H,26,29)/t21-,23-/m1/s1
SMILES: C[C@]12C(=O)C=C[C@@]3([C@]14CCN([C@@H]3CC5=C4C(=C(C=C5)OC)O2)C)O
InChI: InChI=1S/C19H21NO4/c1-17-14(21)6-7-19(22)13-10-11-4-5-12(23-3)16(24-17)15(11)18(17,19)8-9-20(13)2/h4-7,13,22H,8-10H2,1-3H3/t13-,17+,18+,19-/m1/s1