EdisonScientific/glyph-datasets huggingface dataset:
SMILES: CC(C)C1=C2[C@H]3[C@@H](CC[C@]2(CC1)C)C(=O)CC(=C[C@H]3[Si](C)(C)C)O[Si](C)(C)C
InChI: InChI=1S/C24H42O2Si2/c1-16(2)18-10-12-24(3)13-11-19-20(25)14-17(26-28(7,8)9)15-21(27(4,5)6)22(19)23(18)24/h15-16,19,21-22H,10-14H2,1-9H3/t19-,21+,22-,24+/m0/s1
SMILES: CC(C)C[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)NCCCCCNC(=O)CCCC[C@H]2[C@@H]3[C@H](CS2)NC(=O)N3)NC(=O)[C@H](CC4=CC=C(C=C4)C(=O)C5=CC=CC=C5)C[C@H]([C@H](CC6=CC=CC=C6)NC(=O)OC(C)(C)C)O
InChI: InChI=1S/C61H81N7O9S/c1-40(2)34-48(58(74)65-49(37-42-22-12-7-13-23-42)57(73)63-33-19-9-18-32-62-53(70)27-17-16-26-52-54-50(39-78-52)66-59(75)68-54)64-56(72)46(35-43-28-30-45(31-29-43)55(71)44-24-14-8-15-25-44)38-51(69)47(36-41-20-10-6-11-21-41)67-60(76)77-61(3,4)5/h6-8,10-15,20-25,28-31,40,46-52,54,69H,9,16-19,26-27,32-39H2,1-5H3,(H,62,70)(H,63,73)(H,64,72)(H,65,74)(H,67,76)(H2,66,68,75)/t46-,47+,48+,49+,50+,51-,52+,54+/m1/s1
SMILES: CC(C)(C)OOC(=O)[C@]12CC[C@H](C=C1)[C@H]3[C@@H]2[C@@H]4CC[C@H]3C=C4
InChI: InChI=1S/C19H26O3/c1-18(2,3)22-21-17(20)19-10-8-13(9-11-19)15-12-4-6-14(7-5-12)16(15)19/h4,6,8,10,12-16H,5,7,9,11H2,1-3H3/t12-,13+,14+,15+,16+,19+/m1/s1
SMILES: C/C/1=C\CC/C(=C/[C@@H]2[C@@H](CC/C(=C/CC1)/C)C(=C)C(=O)O2)/C
InChI: InChI=1S/C20H28O2/c1-14-7-5-9-15(2)11-12-18-17(4)20(21)22-19(18)13-16(3)10-6-8-14/h8-9,13,18-19H,4-7,10-12H2,1-3H3/b14-8+,15-9+,16-13+/t18-,19+/m0/s1
SMILES: C[C@H]1[C@@H](OCC=C1O[Si](C(C)C)(C(C)C)C(C)C)C2=CC=CO2
InChI: InChI=1S/C19H32O3Si/c1-13(2)23(14(3)4,15(5)6)22-17-10-12-21-19(16(17)7)18-9-8-11-20-18/h8-11,13-16,19H,12H2,1-7H3/t16-,19-/m1/s1
SMILES: C[C@]12CCC[C@]1([C@H]3CC[C@]4(C[C@@H](CC[C@@]4([C@@H]3CC2)C)C#N)C)C
InChI: InChI=1S/C22H35N/c1-19-9-5-10-21(19,3)17-8-12-20(2)14-16(15-23)6-13-22(20,4)18(17)7-11-19/h16-18H,5-14H2,1-4H3/t16-,17+,18-,19-,20+,21+,22-/m1/s1
SMILES: CC(=O)[C@@H]1CC[C@@H]2[C@]13C[C@]([C@H]4[C@H]2CCC5=CC(=C(C=C45)OC)OC)(C(=O)O3)C(=O)OC
InChI: InChI=1S/C24H28O7/c1-12(25)16-7-8-17-14-6-5-13-9-18(28-2)19(29-3)10-15(13)20(14)23(21(26)30-4)11-24(16,17)31-22(23)27/h9-10,14,16-17,20H,5-8,11H2,1-4H3/t14-,16-,17-,20-,23+,24-/m0/s1
SMILES: C[C@@]12CCCC(=C)[C@H]1C[C@@H]3[C@@H](C2)OC(=O)[C@H]3CN4CCN(CC4)C5=CC=C(C=C5)F
InChI: InChI=1S/C25H33FN2O2/c1-17-4-3-9-25(2)15-23-20(14-22(17)25)21(24(29)30-23)16-27-10-12-28(13-11-27)19-7-5-18(26)6-8-19/h5-8,20-23H,1,3-4,9-16H2,2H3/t20-,21-,22+,23+,25-/m0/s1
SMILES: C1CCC2=C(C1)C3=C(O2)C=CC(=C3)NC(=O)[C@@H]4CC=CC[C@@H]4C(=O)O
InChI: InChI=1S/C20H21NO4/c22-19(14-6-1-2-7-15(14)20(23)24)21-12-9-10-18-16(11-12)13-5-3-4-8-17(13)25-18/h1-2,9-11,14-15H,3-8H2,(H,21,22)(H,23,24)/t14-,15+/m1/s1
SMILES: CCCCCCCCCCCCCCCC(=O)NC1=CC=CC(=C1)C2O[C@@H]([C@H]([C@@H](O2)C3=CC=C(C=C3)CO)C4=CC=CC=C4)CN(C)CC5=C6C=CC=CC6=CC7=CC=CC=C75
InChI: InChI=1S/C56H68N2O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-18-32-53(60)57-48-29-23-28-47(38-48)56-61-52(54(43-24-16-15-17-25-43)55(62-56)44-35-33-42(41-59)34-36-44)40-58(2)39-51-49-30-21-19-26-45(49)37-46-27-20-22-31-50(46)51/h15-17,19-31,33-38,52,54-56,59H,3-14,18,32,39-41H2,1-2H3,(H,57,60)/t52-,54-,55+,56?/m1/s1
SMILES: C[C@@H]1CCC[C@@H]([C@@H]1C)NC(=O)COC(=O)CNC(=O)CC23CC4CC(C2)CC(C4)C3
InChI: InChI=1S/C24H38N2O4/c1-15-4-3-5-20(16(15)2)26-22(28)14-30-23(29)13-25-21(27)12-24-9-17-6-18(10-24)8-19(7-17)11-24/h15-20H,3-14H2,1-2H3,(H,25,27)(H,26,28)/t15-,16-,17?,18?,19?,20+,24?/m1/s1
SMILES: C[C@]12CC[C@H]3[C@H]([C@@H]1[C@H](C[C@@H]2O)CCC(=O)OC)CCC4=C3C=CC(=C4)O
InChI: InChI=1S/C22H30O4/c1-22-10-9-17-16-7-5-15(23)11-13(16)3-6-18(17)21(22)14(12-19(22)24)4-8-20(25)26-2/h5,7,11,14,17-19,21,23-24H,3-4,6,8-10,12H2,1-2H3/t14-,17+,18+,19-,21-,22+/m0/s1
SMILES: CO[C@@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)OC(=O)C2=CC=CC=C2)OC(=O)C3=CC=CC=C3
InChI: InChI=1S/C21H22O8/c1-26-21-18(29-20(25)14-10-6-3-7-11-14)17(16(23)15(12-22)27-21)28-19(24)13-8-4-2-5-9-13/h2-11,15-18,21-23H,12H2,1H3/t15-,16+,17+,18-,21+/m1/s1
SMILES: CCC(=O)C(=O)N(CC1=CC=C(C=C1)F)[C@@H]2C=C([C@H]3[C@@H]([C@H]2O)OC4=C3C=C(C=C4OC)C=O)C(=O)NCCO
InChI: InChI=1S/C28H29FN2O8/c1-3-21(34)28(37)31(13-15-4-6-17(29)7-5-15)20-12-19(27(36)30-8-9-32)23-18-10-16(14-33)11-22(38-2)25(18)39-26(23)24(20)35/h4-7,10-12,14,20,23-24,26,32,35H,3,8-9,13H2,1-2H3,(H,30,36)/t20-,23+,24+,26+/m1/s1
SMILES: C[C@@H]1CCC[C@@H]([C@@H]1C)NC(=O)CNC(=O)C2=CC=C(C=C2)OC(F)F
InChI: InChI=1S/C18H24F2N2O3/c1-11-4-3-5-15(12(11)2)22-16(23)10-21-17(24)13-6-8-14(9-7-13)25-18(19)20/h6-9,11-12,15,18H,3-5,10H2,1-2H3,(H,21,24)(H,22,23)/t11-,12-,15+/m1/s1
SMILES: CCOC1=C(C=CC(=C1)C=O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C
InChI: InChI=1S/C23H28O12/c1-6-29-18-9-16(10-24)7-8-17(18)34-23-22(33-15(5)28)21(32-14(4)27)20(31-13(3)26)19(35-23)11-30-12(2)25/h7-10,19-23H,6,11H2,1-5H3/t19-,20-,21+,22-,23-/m1/s1
SMILES: CCC(=O)[C@]1(CC[C@@H]2[C@@]1(C[C@@H](C3=C4CC/C(=N\O)/C=C4C(C[C@@H]23)C)C5=CC=C(C=C5)N6CCCCC6)C)C#CC(F)(F)F
InChI: InChI=1S/C36H43F3N2O2/c1-4-32(42)35(16-17-36(37,38)39)15-14-31-29-20-23(2)28-21-25(40-43)10-13-27(28)33(29)30(22-34(31,35)3)24-8-11-26(12-9-24)41-18-6-5-7-19-41/h8-9,11-12,21,23,29-31,43H,4-7,10,13-15,18-20,22H2,1-3H3/b40-25+/t23?,29-,30+,31-,34-,35-/m0/s1
SMILES: [2H]C(C)(C)[C@@H](CC)/C=C/[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C
InChI: InChI=1S/C29H48O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h8-10,19-21,23-27,30H,7,11-18H2,1-6H3/b9-8+/t20-,21+,23+,24+,25-,26+,27+,28+,29-/m1/s1/i19D
SMILES: CC(=O)C1=CC(=C(C(=C1)OC)O[C@H]2[C@@H]([C@H]([C@H](O2)[C@@H](COCC3=CC=CC=C3)OCC4=CC=CC=C4)OCC5=CC=CC=C5)O)OC
InChI: InChI=1S/C37H40O9/c1-25(38)29-19-30(40-2)34(31(20-29)41-3)45-37-33(39)36(44-23-28-17-11-6-12-18-28)35(46-37)32(43-22-27-15-9-5-10-16-27)24-42-21-26-13-7-4-8-14-26/h4-20,32-33,35-37,39H,21-24H2,1-3H3/t32-,33-,35-,36-,37-/m1/s1
SMILES: CC1=CC(=C(C=C1O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)C(C)C)O
InChI: InChI=1S/C16H24O7/c1-7(2)9-5-11(8(3)4-10(9)18)22-16-15(21)14(20)13(19)12(6-17)23-16/h4-5,7,12-21H,6H2,1-3H3/t12-,13-,14+,15-,16-/m1/s1
SMILES: CC1=CC=C(C=C1)[C@@H]2[C@H]3C(=O)CC(C=C3NC4=C2C(=NO4)C)(C)C
InChI: InChI=1S/C20H22N2O2/c1-11-5-7-13(8-6-11)17-16-12(2)22-24-19(16)21-14-9-20(3,4)10-15(23)18(14)17/h5-9,17-18,21H,10H2,1-4H3/t17-,18+/m0/s1
SMILES: C[C@]12CCCC([C@@H]1CC[C@]([C@@H]2CCOC(=O)NC3=CC=CC=C3)(C)O)(C)C
InChI: InChI=1S/C23H35NO3/c1-21(2)13-8-14-22(3)18(21)11-15-23(4,26)19(22)12-16-27-20(25)24-17-9-6-5-7-10-17/h5-7,9-10,18-19,26H,8,11-16H2,1-4H3,(H,24,25)/t18-,19+,22-,23-/m0/s1
SMILES: CNC(=S)[C@]1(CCCC[C@@H]1CCNC(=O)CC2=CC=CC=C2)C3=CN=CC=C3
InChI: InChI=1S/C23H29N3OS/c1-24-22(28)23(20-11-7-14-25-17-20)13-6-5-10-19(23)12-15-26-21(27)16-18-8-3-2-4-9-18/h2-4,7-9,11,14,17,19H,5-6,10,12-13,15-16H2,1H3,(H,24,28)(H,26,27)/t19-,23+/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)CCC(=O)O)CSC4=CC=CC=C4C(=O)O
InChI: InChI=1S/C30H31NO8S/c1-18-24(17-40-25-5-3-2-4-23(25)29(36)37)38-30(39-28(18)20-8-6-19(16-32)7-9-20)21-10-12-22(13-11-21)31-26(33)14-15-27(34)35/h2-13,18,24,28,30,32H,14-17H2,1H3,(H,31,33)(H,34,35)(H,36,37)/t18-,24+,28+,30+/m0/s1
SMILES: C[C@H]1CCCC[C@@H]1NC(=O)CN2CCN(CC2)CC(=O)NC3=CC=CC(=C3C)C
InChI: InChI=1S/C23H36N4O2/c1-17-8-6-10-21(19(17)3)25-23(29)16-27-13-11-26(12-14-27)15-22(28)24-20-9-5-4-7-18(20)2/h6,8,10,18,20H,4-5,7,9,11-16H2,1-3H3,(H,24,28)(H,25,29)/t18-,20-/m0/s1
SMILES: COC1=CC=CC(=C1)[C@@H]2[C@@H]3C[C@@H]4[C@H]2C(=O)O[C@@H]4[C@H]3I
InChI: InChI=1S/C15H15IO3/c1-18-8-4-2-3-7(5-8)11-9-6-10-12(11)15(17)19-14(10)13(9)16/h2-5,9-14H,6H2,1H3/t9-,10+,11+,12+,13-,14-/m0/s1
SMILES: CC(=O)NCC1=CC=C(S1)C(=O)COC(=O)C[C@@H]2C[C@H]3CC[C@@H]2C3
InChI: InChI=1S/C18H23NO4S/c1-11(20)19-9-15-4-5-17(24-15)16(21)10-23-18(22)8-14-7-12-2-3-13(14)6-12/h4-5,12-14H,2-3,6-10H2,1H3,(H,19,20)/t12-,13+,14-/m0/s1
SMILES: CC1=CC=C(C=C1)S(=O)(=O)OC[C@H](C)CCC2=C([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5C4=CC=C6[C@@]5([C@H](C[C@@H](C6)O)O)C)C)C
InChI: InChI=1S/C34H46O6S/c1-20-6-10-25(11-7-20)41(37,38)39-19-21(2)8-13-29-22(3)32-30(40-29)18-28-26-12-9-23-16-24(35)17-31(36)34(23,5)27(26)14-15-33(28,32)4/h6-7,9-12,21,24,27-28,30-32,35-36H,8,13-19H2,1-5H3/t21-,24-,27+,28+,30+,31+,32+,33+,34+/m1/s1
SMILES: CC1=CN(C(=O)N(C1=O)CCCCCCN2C(=O)C(=CN(C2=O)[C@H]3[C@@H]([C@]4([C@H](O3)CO[Si](C)(C)C(C)(C)C)C(=CS(=O)(=O)O4)N)O)C)[C@H]5C[C@@H]([C@H](O5)CO)O
InChI: InChI=1S/C34H53N5O13SSi/c1-20-15-38(26-14-22(41)23(17-40)50-26)31(45)36(28(20)43)12-10-8-9-11-13-37-29(44)21(2)16-39(32(37)46)30-27(42)34(24(35)19-53(47,48)52-34)25(51-30)18-49-54(6,7)33(3,4)5/h15-16,19,22-23,25-27,30,40-42H,8-14,17-18,35H2,1-7H3/t22-,23+,25+,26+,27-,30+,34+/m0/s1
SMILES: C[N@+]12CCCC[C@@H]1CCC(=C(C3=CC=CC=C3)C4=CC=CC=C4)C2
InChI: InChI=1S/C23H28N/c1-24-17-9-8-14-22(24)16-15-21(18-24)23(19-10-4-2-5-11-19)20-12-6-3-7-13-20/h2-7,10-13,22H,8-9,14-18H2,1H3/q+1/t22-,24-/m1/s1
SMILES: C1[C@@H]([C@H]2CO[C@@H](C1=O)O2)SC3=NC4=CC=CC=C4S3
InChI: InChI=1S/C13H11NO3S2/c15-8-5-11(9-6-16-12(8)17-9)19-13-14-7-3-1-2-4-10(7)18-13/h1-4,9,11-12H,5-6H2/t9-,11+,12-/m1/s1
SMILES: C[C@@H]([C@H]1C(CC2[C@@]1(CCC3C2CC=C4[C@@]3([C@@H](C[C@@H](C4)O)O[C@@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C)C)O[C@@H]6[C@@H]([C@H]([C@H]([C@H](O6)CO)O)O)O)[C@@H](CCC(C)C)O
InChI: InChI=1S/C39H66O14/c1-17(2)6-9-24(43)18(3)29-25(50-36-34(48)32(46)30(44)26(15-40)51-36)14-23-21-8-7-19-12-20(42)13-28(39(19,5)22(21)10-11-38(23,29)4)53-37-35(49)33(47)31(45)27(16-41)52-37/h7,17-18,20-37,40-49H,6,8-16H2,1-5H3/t18-,20-,21?,22?,23?,24-,25?,26-,27-,28-,29+,30+,31-,32+,33+,34-,35-,36+,37-,38+,39+/m1/s1
SMILES: C[C@@H]1CN([C@H]2C[C@@H](C[C@@]1(C2)C3=CC(=CC=C3)O)NC(=O)CCN4CCC5=C(C4)C=CC(=C5)O)CCCC6=CC=CC=C6
InChI: InChI=1S/C36H45N3O3/c1-26-24-39(16-6-9-27-7-3-2-4-8-27)32-21-31(22-36(26,23-32)30-10-5-11-33(40)20-30)37-35(42)15-18-38-17-14-28-19-34(41)13-12-29(28)25-38/h2-5,7-8,10-13,19-20,26,31-32,40-41H,6,9,14-18,21-25H2,1H3,(H,37,42)/t26-,31+,32+,36+/m1/s1
SMILES: CCN(CC)S(=O)(=O)C1=C(C=CC(=C1)[N+](=O)[O-])N/N=C\2/C[C@H]3[C@@H]2CC=C3
InChI: InChI=1S/C17H22N4O4S/c1-3-20(4-2)26(24,25)17-11-13(21(22)23)8-9-15(17)18-19-16-10-12-6-5-7-14(12)16/h5-6,8-9,11-12,14,18H,3-4,7,10H2,1-2H3/b19-16-/t12-,14-/m0/s1
SMILES: C[C@H]1CCC2(CC3CC(O2)C/C=C(/C[C@H](/C=C/C=C/4\COC5[C@@]4(C(C=C([C@H]5O)COC6=CC=C(C=C6)OC)C(=O)O3)O)C)\C)O[C@@H]1C
InChI: InChI=1S/C38H50O9/c1-23-7-6-8-28-22-44-35-34(39)27(21-43-30-13-11-29(42-5)12-14-30)18-33(38(28,35)41)36(40)45-32-19-31(10-9-24(2)17-23)47-37(20-32)16-15-25(3)26(4)46-37/h6-9,11-14,18,23,25-26,31-35,39,41H,10,15-17,19-22H2,1-5H3/b7-6+,24-9+,28-8+/t23-,25-,26+,31?,32?,33?,34+,35?,37?,38+/m0/s1
SMILES: C1[C@H]([C@H](O[C@H](O1)C2=CC=C(C=C2)/C(=C/CCCCC(=O)O)/C3=CN=CC=C3)C4=CC=CC=C4O)C/C=C\CCC(=O)O
InChI: InChI=1S/C34H37NO7/c36-30-14-8-7-13-29(30)33-27(10-3-1-5-15-31(37)38)23-41-34(42-33)25-19-17-24(18-20-25)28(26-11-9-21-35-22-26)12-4-2-6-16-32(39)40/h1,3,7-9,11-14,17-22,27,33-34,36H,2,4-6,10,15-16,23H2,(H,37,38)(H,39,40)/b3-1-,28-12-/t27-,33+,34+/m1/s1
SMILES: CCN(CC1=CC=CC=C1)CC2=CC=C(C=C2)C(=O)NC3=C4C[C@H](C[C@@H]([C@@H]([C@H](/C=C(/[C@@H]([C@H](/C=C\C=C(\C(=O)NC(=CC3=O)C4=O)/C)OC)OC(=O)N)\C)C)O)OC)C
InChI: InChI=1S/C45H56N4O9/c1-8-49(25-31-14-10-9-11-15-31)26-32-17-19-33(20-18-32)44(54)48-39-34-21-27(2)22-38(57-7)40(51)29(4)23-30(5)42(58-45(46)55)37(56-6)16-12-13-28(3)43(53)47-35(41(34)52)24-36(39)50/h9-20,23-24,27,29,37-38,40,42,51H,8,21-22,25-26H2,1-7H3,(H2,46,55)(H,47,53)(H,48,54)/b16-12-,28-13+,30-23+/t27-,29+,37+,38+,40-,42+/m1/s1
SMILES: C[C@@]12CCC[C@]([C@H]1CC[C@]34[C@H]2CC[C@@H](C3)C(=C)C4=O)(C)C(=O)O
InChI: InChI=1S/C20H28O3/c1-12-13-5-6-15-18(2)8-4-9-19(3,17(22)23)14(18)7-10-20(15,11-13)16(12)21/h13-15H,1,4-11H2,2-3H3,(H,22,23)/t13-,14-,15-,18+,19-,20+/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)CN5C(=O)CC(C5=O)NC(=O)OCC6=CC=CC=C6)CSC7=NN=NN7C8=CC=CC=C8
InChI: InChI=1S/C45H42N6O7S/c1-29-39(28-59-44-47-48-49-51(44)37-13-6-3-7-14-37)57-43(58-41(29)34-17-15-30(26-52)16-18-34)35-21-19-33(20-22-35)36-12-8-11-32(23-36)25-50-40(53)24-38(42(50)54)46-45(55)56-27-31-9-4-2-5-10-31/h2-23,29,38-39,41,43,52H,24-28H2,1H3,(H,46,55)/t29-,38?,39+,41+,43+/m0/s1
SMILES: C[C@]12CCC(=O)C[C@@H]1CC[C@@H]3[C@@H]2CC[C@@]4([C@@H]3CC[C@@H]4O[C@@H]5CCCCO5)C
InChI: InChI=1S/C24H38O3/c1-23-12-10-17(25)15-16(23)6-7-18-19-8-9-21(24(19,2)13-11-20(18)23)27-22-5-3-4-14-26-22/h16,18-22H,3-15H2,1-2H3/t16-,18-,19+,20-,21-,22+,23-,24+/m0/s1
SMILES: CCOC1=C(C=CC(=C1)C(=O)O[C@H](C)C(=O)N[C@H]2CCCC[C@@H]2C)OC
InChI: InChI=1S/C20H29NO5/c1-5-25-18-12-15(10-11-17(18)24-4)20(23)26-14(3)19(22)21-16-9-7-6-8-13(16)2/h10-14,16H,5-9H2,1-4H3,(H,21,22)/t13-,14+,16-/m0/s1
SMILES: C1[C@H]([C@@H]([C@H]([C@H](O1)S(=O)(=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/C32H26O9S/c33-29(22-13-5-1-6-14-22)39-26-21-38-32(42(36,37)25-19-11-4-12-20-25)28(41-31(35)24-17-9-3-10-18-24)27(26)40-30(34)23-15-7-2-8-16-23/h1-20,26-28,32H,21H2/t26-,27+,28-,32-/m1/s1
SMILES: CS(=O)(=O)NC(=O)CCC/C=C/C[C@H]1[C@H](C/C(=N/O)/[C@@H]1/C=C/[C@H](COC2=CC=CC=C2)O)O
InChI: InChI=1S/C23H32N2O7S/c1-33(30,31)25-23(28)12-8-3-2-7-11-20-19(21(24-29)15-22(20)27)14-13-17(26)16-32-18-9-5-4-6-10-18/h2,4-7,9-10,13-14,17,19-20,22,26-27,29H,3,8,11-12,15-16H2,1H3,(H,25,28)/b7-2+,14-13+,24-21-/t17-,19-,20-,22+/m1/s1
SMILES: CCO[C@@H](C)C(=O)N[C@@H]1[C@@H]2N(C1=O)[C@@H](C(S2)(C)C)C(=O)[O-]
InChI: InChI=1S/C13H20N2O5S/c1-5-20-6(2)9(16)14-7-10(17)15-8(12(18)19)13(3,4)21-11(7)15/h6-8,11H,5H2,1-4H3,(H,14,16)(H,18,19)/p-1/t6-,7-,8+,11+/m0/s1
SMILES: CC1=C2CC[C@@H]3[C@@H]([C@]2(CCC1)C)CC[C@]4([C@H]3OCC4)C
InChI: InChI=1S/C19H30O/c1-13-5-4-9-19(3)15(13)7-6-14-16(19)8-10-18(2)11-12-20-17(14)18/h14,16-17H,4-12H2,1-3H3/t14-,16+,17+,18-,19+/m1/s1
SMILES: [2H][C@]12[C@@H]([C@H]([C@@H]([C@H]1N=C(O2)N(C)C)O)O)CO
InChI: InChI=1S/C9H16N2O4/c1-11(2)9-10-5-7(14)6(13)4(3-12)8(5)15-9/h4-8,12-14H,3H2,1-2H3/t4-,5-,6-,7-,8+/m1/s1/i8D
SMILES: C1C[C@@]2(C#C/C=C\C#C[C@H]3[C@@](C1)([C@]24[C@@]5(O4)C=CC(=O)C=C5N3C(=O)OC6=CC=CC=C6)O)O
InChI: InChI=1S/C26H19NO6/c28-18-12-16-25-21(17-18)27(22(29)32-19-9-4-3-5-10-19)20-11-6-1-2-7-13-23(30)14-8-15-24(20,31)26(23,25)33-25/h1-5,9-10,12,16-17,20,30-31H,8,14-15H2/b2-1-/t20-,23+,24-,25+,26-/m0/s1
SMILES: CC1[C@@H](C(C([C@@H](O1)O[C@H]2CC[C@]3([C@@H](C2)CCC4C3C(C[C@]5([C@@]4(CC[C@@H]5C6=CC(=O)OC6)O)C)O)C)O)OC)O
InChI: InChI=1S/C30H46O9/c1-15-24(33)26(36-4)25(34)27(38-15)39-18-7-9-28(2)17(12-18)5-6-20-23(28)21(31)13-29(3)19(8-10-30(20,29)35)16-11-22(32)37-14-16/h11,15,17-21,23-27,31,33-35H,5-10,12-14H2,1-4H3/t15?,17-,18+,19-,20?,21?,23?,24+,25?,26?,27+,28+,29-,30+/m1/s1
SMILES: C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2OC4(CCCCC4)OC)CC[C@@H]5[C@@]3(C=CC(=O)C5)C
InChI: InChI=1S/C26H40O3/c1-24-15-11-19(27)17-18(24)7-8-20-21-9-10-23(25(21,2)16-12-22(20)24)29-26(28-3)13-5-4-6-14-26/h11,15,18,20-23H,4-10,12-14,16-17H2,1-3H3/t18-,20-,21-,22-,23-,24-,25-/m0/s1
SMILES: C[C@@H](C(=O)N[C@H]1CCS(=O)(=O)C1)OC(=O)CCN2C(=O)[C@@H]3CC=CC[C@@H]3C2=O
InChI: InChI=1S/C18H24N2O7S/c1-11(16(22)19-12-7-9-28(25,26)10-12)27-15(21)6-8-20-17(23)13-4-2-3-5-14(13)18(20)24/h2-3,11-14H,4-10H2,1H3,(H,19,22)/t11-,12-,13-,14+/m0/s1
SMILES: CC(=O)O[C@@H]1[C@H]([C@@H]([C@H]2[C@@H]([C@H]1O)OC3(O2)CCCCC3)O)O
InChI: InChI=1S/C14H22O7/c1-7(15)19-11-8(16)9(17)12-13(10(11)18)21-14(20-12)5-3-2-4-6-14/h8-13,16-18H,2-6H2,1H3/t8-,9-,10-,11+,12-,13+/m0/s1
SMILES: CC(=O)N[C@@H]1[C@H]([C@H]2[C@@H](CO[C@H](O2)C3=CC=CC=C3)O[C@@H]1OCC4=CC=CC=C4)OCC(=O)[O-]
InChI: InChI=1S/C24H27NO8/c1-15(26)25-20-22(29-14-19(27)28)21-18(13-31-23(33-21)17-10-6-3-7-11-17)32-24(20)30-12-16-8-4-2-5-9-16/h2-11,18,20-24H,12-14H2,1H3,(H,25,26)(H,27,28)/p-1/t18-,20-,21-,22-,23-,24+/m1/s1
SMILES: C[C@@H]1CCC[C@H]([C@H]1C)NC(=O)COC(=O)CNC(=O)C2=CC=C(C=C2)C
InChI: InChI=1S/C20H28N2O4/c1-13-7-9-16(10-8-13)20(25)21-11-19(24)26-12-18(23)22-17-6-4-5-14(2)15(17)3/h7-10,14-15,17H,4-6,11-12H2,1-3H3,(H,21,25)(H,22,23)/t14-,15+,17-/m1/s1
SMILES: [3H]C([3H])([3H])NC(=O)[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=C(N=C32)Cl)NCC4=CC(=CC=C4)I)O)O
InChI: InChI=1S/C18H18ClIN6O4/c1-21-16(29)13-11(27)12(28)17(30-13)26-7-23-10-14(24-18(19)25-15(10)26)22-6-8-3-2-4-9(20)5-8/h2-5,7,11-13,17,27-28H,6H2,1H3,(H,21,29)(H,22,24,25)/t11-,12+,13-,17+/m0/s1/i1T3
SMILES: CCC[C@@H]([C@@H]1[C@H](O1)[S@@](=O)C2=CC=CC=C2)OCOCCOC
InChI: InChI=1S/C16H24O5S/c1-3-7-14(20-12-19-11-10-18-2)15-16(21-15)22(17)13-8-5-4-6-9-13/h4-6,8-9,14-16H,3,7,10-12H2,1-2H3/t14-,15+,16+,22-/m0/s1
SMILES: C1=CC=C(C=C1)[C@H]2[C@@H](O[N+](=C2C3=CC=CC=C3)[O-])C4=CC=CC=C4
InChI: InChI=1S/C21H17NO2/c23-22-20(17-12-6-2-7-13-17)19(16-10-4-1-5-11-16)21(24-22)18-14-8-3-9-15-18/h1-15,19,21H/t19-,21+/m1/s1
SMILES: CC/C/1=C/C[C@H](OC(=O)C[C@@H](C(C(=O)[C@@H]([C@H]([C@H](C\C=C1)C)OC(=O)OCC(Cl)(Cl)Cl)C)(C)C)O[Si](CC)(CC)CC)/C(=C/C2=CSC(=N2)C)/C
InChI: InChI=1S/C37H56Cl3NO7SSi/c1-11-28-17-15-16-24(5)33(47-35(44)45-23-37(38,39)40)26(7)34(43)36(9,10)31(48-50(12-2,13-3)14-4)21-32(42)46-30(19-18-28)25(6)20-29-22-49-27(8)41-29/h15,17-18,20,22,24,26,30-31,33H,11-14,16,19,21,23H2,1-10H3/b17-15+,25-20+,28-18-/t24-,26+,30-,31-,33-/m0/s1
SMILES: CC(=O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=C(C(=O)NC2=O)[Hg]Cl)OC(=O)C)OC(=O)C
InChI: InChI=1S/C15H17N2O9.ClH.Hg/c1-7(18)23-6-10-12(24-8(2)19)13(25-9(3)20)14(26-10)17-5-4-11(21)16-15(17)22;;/h5,10,12-14H,6H2,1-3H3,(H,16,21,22);1H;/q;;+1/p-1/t10-,12-,13-,14-;;/m1../s1
SMILES: C[C@H]1CC[C@@H]([C@@H](C1)OC(=O)COC(=O)/C=C/C2=CC(=CC=C2)Cl)C(C)C
InChI: InChI=1S/C21H27ClO4/c1-14(2)18-9-7-15(3)11-19(18)26-21(24)13-25-20(23)10-8-16-5-4-6-17(22)12-16/h4-6,8,10,12,14-15,18-19H,7,9,11,13H2,1-3H3/b10-8+/t15-,18+,19+/m0/s1
SMILES: CO[C@H]1[C@H]([C@@H](O[C@@H]1[C@H](C(=O)N)O[C@@H]2[C@H]([C@H](C=C(O2)C(=O)NCC3=CC4=C(C=C3)OCO4)O)O)N5C=CC(=O)NC5=O)O
InChI: InChI=1S/C25H28N4O13/c1-37-18-17(33)23(29-5-4-15(31)28-25(29)36)41-19(18)20(21(26)34)42-24-16(32)11(30)7-14(40-24)22(35)27-8-10-2-3-12-13(6-10)39-9-38-12/h2-7,11,16-20,23-24,30,32-33H,8-9H2,1H3,(H2,26,34)(H,27,35)(H,28,31,36)/t11-,16-,17+,18-,19-,20+,23+,24+/m0/s1
SMILES: CCO[C@H]1C[C@]2([C@@H](CC[C@]2(C#C)O)[C@H]3[C@H]1C4=C(CC3)C=C(C=C4)O)C
InChI: InChI=1S/C22H28O3/c1-4-22(24)11-10-18-17-8-6-14-12-15(23)7-9-16(14)20(17)19(25-5-2)13-21(18,22)3/h1,7,9,12,17-20,23-24H,5-6,8,10-11,13H2,2-3H3/t17-,18-,19-,20+,21-,22-/m0/s1
SMILES: CC(=O)N[C@@H]([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)OC)OCC2=CC=CC=C2)OCC3=CC=CC=C3)OCC4=CC=CC=C4)C(=O)O
InChI: InChI=1S/C31H35NO8/c1-21(33)32-25(30(34)35)26-27(37-18-22-12-6-3-7-13-22)28(38-19-23-14-8-4-9-15-23)29(31(36-2)40-26)39-20-24-16-10-5-11-17-24/h3-17,25-29,31H,18-20H2,1-2H3,(H,32,33)(H,34,35)/t25-,26+,27+,28-,29+,31-/m0/s1
SMILES: C1CCC(CC1)N2C(=O)[C@H]3[C@@H]4C=C[C@H]([C@@H]3C2=O)[C@@H]5[C@@H]4C5
InChI: InChI=1S/C17H21NO2/c19-16-14-10-6-7-11(13-8-12(10)13)15(14)17(20)18(16)9-4-2-1-3-5-9/h6-7,9-15H,1-5,8H2/t10-,11+,12-,13-,14+,15+/m1/s1
SMILES: C[C@]12CCC3=C([C@H]1CC[C@@H]2OC(C)(C)C)[C@@H](CC4=C3CCC(C4)OC)C(=O)OC(C)(C)C
InChI: InChI=1S/C28H44O4/c1-26(2,3)31-23-12-11-22-24-20(13-14-28(22,23)7)19-10-9-18(30-8)15-17(19)16-21(24)25(29)32-27(4,5)6/h18,21-23H,9-16H2,1-8H3/t18?,21-,22-,23+,28+/m1/s1
SMILES: CC(C)[C@@H](C(=O)OC)NC(=O)N1C2=C(C=C(C=C2)C#CCCO)[C@]3(C1=O)[C@@H]([C@H]4C(=O)O[C@@H]([C@@H](N4[C@@H]3C5=CC=C(C=C5)OCCO)C6=CC=CC=C6)C7=CC=CC=C7)C(=O)NC8=NC9=CC=CC=C9S8
InChI: InChI=1S/C53H49N5O10S/c1-31(2)42(48(62)66-3)55-52(65)57-39-26-21-32(14-12-13-27-59)30-37(39)53(50(57)64)41(47(61)56-51-54-38-19-10-11-20-40(38)69-51)44-49(63)68-45(34-17-8-5-9-18-34)43(33-15-6-4-7-16-33)58(44)46(53)35-22-24-36(25-23-35)67-29-28-60/h4-11,15-26,30-31,41-46,59-60H,13,27-29H2,1-3H3,(H,55,65)(H,54,56,61)/t41-,42-,43-,44-,45+,46+,53-/m0/s1
SMILES: C1=CC=C(C=C1)C(=O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)Br)OC(=O)C3=CC=CC=C3)OC(=O)C4=CC=CC=C4
InChI: InChI=1S/C26H21BrO7/c27-23-22(34-26(30)19-14-8-3-9-15-19)21(33-25(29)18-12-6-2-7-13-18)20(32-23)16-31-24(28)17-10-4-1-5-11-17/h1-15,20-23H,16H2/t20-,21-,22-,23-/m1/s1
SMILES: COC1([C@@H]([C@@](C1(OC)OC)(C#N)C(=O)N)/C=C/C2=CC=CC=C2)OC
InChI: InChI=1S/C18H22N2O5/c1-22-17(23-2)14(11-10-13-8-6-5-7-9-13)16(12-19,15(20)21)18(17,24-3)25-4/h5-11,14H,1-4H3,(H2,20,21)/b11-10+/t14-,16+/m1/s1
SMILES: CCOC(=O)[C@H]1C[C@@H]1CN(CC2=C(N(N=C2C)C)C)C(=O)C3=CC=NC4=CC=CC=C34
InChI: InChI=1S/C24H28N4O3/c1-5-31-24(30)20-12-17(20)13-28(14-21-15(2)26-27(4)16(21)3)23(29)19-10-11-25-22-9-7-6-8-18(19)22/h6-11,17,20H,5,12-14H2,1-4H3/t17-,20+/m1/s1
SMILES: C1C=C2[C@@H](C[C@@H]3[C@H]([C@H]2C4=C(C=CC(=C4)OC(F)(F)F)O)C(=O)N(C3=O)CCCC(=O)O)[C@@H]5[C@H]1C(=O)N(C5=O)CCCC(=O)O
InChI: InChI=1S/C29H29F3N2O10/c30-29(31,32)44-13-5-8-19(35)17(11-13)22-14-6-7-15-23(27(42)33(25(15)40)9-1-3-20(36)37)16(14)12-18-24(22)28(43)34(26(18)41)10-2-4-21(38)39/h5-6,8,11,15-16,18,22-24,35H,1-4,7,9-10,12H2,(H,36,37)(H,38,39)/t15-,16+,18+,22+,23-,24+/m0/s1
SMILES: CCC1=C(N2C(=O)OC(=NCCC3=CNC4=CC=CC=C43)[C@@]2([C@H]5C1=CC[C@@H]6[C@H]5C(=O)NC6=O)C)OC(=O)N(CC)CC
InChI: InChI=1S/C31H35N5O6/c1-5-18-20-12-13-21-23(26(38)34-25(21)37)24(20)31(4)28(32-15-14-17-16-33-22-11-9-8-10-19(17)22)42-30(40)36(31)27(18)41-29(39)35(6-2)7-3/h8-12,16,21,23-24,33H,5-7,13-15H2,1-4H3,(H,34,37,38)/t21-,23-,24+,31+/m1/s1
SMILES: COC1=C2C(=O)[C@@H]([C@H]([C@]34C2=C(C=C1)O[C@@]5(O3)[C@@H](CC(=O)C6=C5C(=CC=C6)O4)O)O)Br
InChI: InChI=1S/C21H15BrO8/c1-27-10-5-6-12-16-14(10)18(25)17(22)19(26)21(16)29-11-4-2-3-8-9(23)7-13(24)20(28-12,30-21)15(8)11/h2-6,13,17,19,24,26H,7H2,1H3/t13-,17+,19-,20-,21+/m1/s1
SMILES: C[Si](C)(C)CCO[C@H]1[C@@H]([C@H]([C@@H]2[C@H](O1)COC(O2)C3=CC=CC=C3)O)O
InChI: InChI=1S/C18H28O6Si/c1-25(2,3)10-9-21-18-15(20)14(19)16-13(23-18)11-22-17(24-16)12-7-5-4-6-8-12/h4-8,13-20H,9-11H2,1-3H3/t13-,14-,15-,16+,17?,18-/m1/s1
SMILES: C1[C@@H]2C=C[C@H]1[C@@H]3[C@H]2C(=O)N(C3=O)C4=C(C=CC(=C4)Cl)Cl
InChI: InChI=1S/C15H11Cl2NO2/c16-9-3-4-10(17)11(6-9)18-14(19)12-7-1-2-8(5-7)13(12)15(18)20/h1-4,6-8,12-13H,5H2/t7-,8+,12-,13+
SMILES: C[C@H]1[C@H]2C3=CC(=C(C=C3CC[NH+]2CC4=C1C=CC(=C4OC)OC)OC)OC.[Cl-]
InChI: InChI=1S/C22H27NO4.ClH/c1-13-15-6-7-18(24-2)22(27-5)17(15)12-23-9-8-14-10-19(25-3)20(26-4)11-16(14)21(13)23;/h6-7,10-11,13,21H,8-9,12H2,1-5H3;1H/t13-,21+;/m1./s1
SMILES: CO[C@H]1[C@H]2[C@H]3C[C@@H](C[C@]2(O[C@@H](C3=C)O1)OC)NCCC4=CNC5=CC=CC=C54
InChI: InChI=1S/C22H28N2O4/c1-13-17-10-15(11-22(26-3)19(17)21(25-2)27-20(13)28-22)23-9-8-14-12-24-18-7-5-4-6-16(14)18/h4-7,12,15,17,19-21,23-24H,1,8-11H2,2-3H3/t15-,17-,19+,20-,21+,22+/m0/s1
SMILES: CC1(O[C@@H]2[C@@H]([C@H](O[C@@H]2O1)CO[C@@H]3[C@H](O[C@H]4[C@@H]3OC(O4)(C)C)C#[N+][O-])OCC=C)C
InChI: InChI=1S/C19H27NO9/c1-6-7-22-13-11(25-17-15(13)27-19(4,5)29-17)9-23-12-10(8-20-21)24-16-14(12)26-18(2,3)28-16/h6,10-17H,1,7,9H2,2-5H3/t10-,11-,12-,13-,14-,15-,16-,17-/m1/s1
SMILES: CC(=O)[C@@H]1CC[C@H]2[C@@]1(CC[C@@H]3[C@H]2CCC4=CC(=O)CC[C@]34CO)C
InChI: InChI=1S/C21H30O3/c1-13(23)17-5-6-18-16-4-3-14-11-15(24)7-10-21(14,12-22)19(16)8-9-20(17,18)2/h11,16-19,22H,3-10,12H2,1-2H3/t16-,17-,18+,19+,20+,21+/m0/s1
SMILES: C1CN(CCN1CC2=CSC=C2)CN3C(=O)[C@@H]4CC=CC[C@H]4C3=O
InChI: InChI=1S/C18H23N3O2S/c22-17-15-3-1-2-4-16(15)18(23)21(17)13-20-8-6-19(7-9-20)11-14-5-10-24-12-14/h1-2,5,10,12,15-16H,3-4,6-9,11,13H2/t15-,16-/m1/s1
SMILES: CC1=C(C=CC=C1Cl)N2C(=O)[C@H]3[C@@H](N(O[C@@H]3C2=O)C4=CC=CC=C4)C5=CC=C(C=C5)F
InChI: InChI=1S/C24H18ClFN2O3/c1-14-18(25)8-5-9-19(14)27-23(29)20-21(15-10-12-16(26)13-11-15)28(31-22(20)24(27)30)17-6-3-2-4-7-17/h2-13,20-22H,1H3/t20-,21-,22-/m0/s1
SMILES: CCOC(=O)[C@H]([C@@H]1CCO[C@H]1C#N)NS(=O)(=O)C2=CC=C(C=C2)C
InChI: InChI=1S/C16H20N2O5S/c1-3-22-16(19)15(13-8-9-23-14(13)10-17)18-24(20,21)12-6-4-11(2)5-7-12/h4-7,13-15,18H,3,8-9H2,1-2H3/t13-,14+,15+/m1/s1
SMILES: C1CN2C[C@@H]([C@H]1C[C@@H]2CN3C=C(N=N3)CCO)C(=O)NCC4=CC=CO4
InChI: InChI=1S/C18H25N5O3/c24-6-4-14-10-23(21-20-14)11-15-8-13-3-5-22(15)12-17(13)18(25)19-9-16-2-1-7-26-16/h1-2,7,10,13,15,17,24H,3-6,8-9,11-12H2,(H,19,25)/t13-,15-,17+/m1/s1
SMILES: CC1=C(C(=CC=C1)N(CC2=NC=CN2)[C@H]3[C@@H]([C@@](OC4=C3C=C(C=C4)N)(C)C(OC)OC)O)C
InChI: InChI=1S/C25H32N4O4/c1-15-7-6-8-19(16(15)2)29(14-21-27-11-12-28-21)22-18-13-17(26)9-10-20(18)33-25(3,23(22)30)24(31-4)32-5/h6-13,22-24,30H,14,26H2,1-5H3,(H,27,28)/t22-,23+,25+/m1/s1
SMILES: CC1=CC=C(S1)C(=O)C2=C[C@]34CC(CC[C@@]3([C@@H]5[C@]2(C=C4)[C@@H]6CC[C@]([C@]6(CC5)C)(CN(C[C@@H]7CC[C@H]8C[C@@H]7C8(C)C)C(=O)CC9=CC(=C(C=C9)OC)OC)O)C)O
InChI: InChI=1S/C48H63NO6S/c1-29-8-13-38(56-29)42(52)35-26-46-20-21-48(35)39(44(46,4)17-14-33(50)25-46)15-18-45(5)40(48)16-19-47(45,53)28-49(27-31-10-11-32-24-34(31)43(32,2)3)41(51)23-30-9-12-36(54-6)37(22-30)55-7/h8-9,12-13,20-22,26,31-34,39-40,50,53H,10-11,14-19,23-25,27-28H2,1-7H3/t31-,32-,33?,34-,39+,40+,44+,45-,46-,47+,48+/m0/s1