EdisonScientific/glyph-datasets huggingface dataset:
SMILES: C1C=C[C@@H]2[C@H]1[C@H](NC3=CC=CC=C23)C4=CC5=C(C=C4Br)OCO5
InChI: InChI=1S/C19H16BrNO2/c20-15-9-18-17(22-10-23-18)8-14(15)19-13-6-3-5-11(13)12-4-1-2-7-16(12)21-19/h1-5,7-9,11,13,19,21H,6,10H2/t11-,13-,19-/m0/s1
SMILES: CC(C)(C)[Si](C)(C)O[C@@H](C#N)[C@H]1[C@H](O[C@H](O1)C2=CC=CC=C2)CO
InChI: InChI=1S/C18H27NO4Si/c1-18(2,3)24(4,5)23-14(11-19)16-15(12-20)21-17(22-16)13-9-7-6-8-10-13/h6-10,14-17,20H,12H2,1-5H3/t14-,15+,16-,17+/m0/s1
SMILES: C1=CC=C(C=C1)[C@H]2[C@@H](C2(Cl)Cl)C(=O)NC3=CC(=CC=C3)[N+](=O)[O-]
InChI: InChI=1S/C16H12Cl2N2O3/c17-16(18)13(10-5-2-1-3-6-10)14(16)15(21)19-11-7-4-8-12(9-11)20(22)23/h1-9,13-14H,(H,19,21)/t13-,14+/m0/s1
SMILES: C1C=CC[C@H]2[C@H]1C(=O)N(C2=O)C3=CC=C(C=C3)C(=O)OC4=CC=CC5=C4N=CC=C5
InChI: InChI=1S/C24H18N2O4/c27-22-18-7-1-2-8-19(18)23(28)26(22)17-12-10-16(11-13-17)24(29)30-20-9-3-5-15-6-4-14-25-21(15)20/h1-6,9-14,18-19H,7-8H2/t18-,19-/m0/s1
SMILES: C[C@@H]1[C@@H]2C=C([C@]([C@H]1OCC3=CC=CC=C3)(O2)C)O
InChI: InChI=1S/C15H18O3/c1-10-12-8-13(16)15(2,18-12)14(10)17-9-11-6-4-3-5-7-11/h3-8,10,12,14,16H,9H2,1-2H3/t10-,12+,14+,15-/m1/s1
SMILES: C1CCC2C(C1)CC(CN2)NCCO[C@@H]3[C@H]([C@@H](C[C@@H]([C@H]3O[C@@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CN)O)O)N)N)N)O
InChI: InChI=1S/C23H46N6O6/c24-9-16-19(31)20(32)17(27)23(34-16)35-21-14(26)8-13(25)18(30)22(21)33-6-5-28-12-7-11-3-1-2-4-15(11)29-10-12/h11-23,28-32H,1-10,24-27H2/t11?,12?,13-,14+,15?,16-,17-,18+,19-,20-,21-,22-,23-/m1/s1
SMILES: C[C@H](CCCC(C)C)[C@H]1CC(=O)C2=C3CC[C@H]4C[C@H](CC[C@@]4([C@H]3CC[C@]12C)C)OCC5CO5
InChI: InChI=1S/C30H48O3/c1-19(2)7-6-8-20(3)26-16-27(31)28-24-10-9-21-15-22(32-17-23-18-33-23)11-13-29(21,4)25(24)12-14-30(26,28)5/h19-23,25-26H,6-18H2,1-5H3/t20-,21+,22+,23?,25+,26-,29+,30-/m1/s1
SMILES: C[C@H]1C[C@@]2([C@H](C[NH+]1C)C)C(=C(OC3=NNC(=C23)C)N)C#N
InChI: InChI=1S/C15H21N5O/c1-8-7-20(4)9(2)5-15(8)11(6-16)13(17)21-14-12(15)10(3)18-19-14/h8-9H,5,7,17H2,1-4H3,(H,18,19)/p+1/t8-,9-,15+/m0/s1
SMILES: C=C1[C@@H]2C[C@@H](C(=C)[C@@H]2[C@@H]3[C@@H](C[C@H]1O)C(=C)C(=O)O3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O
InChI: InChI=1S/C21H28O9/c1-7-10-5-13(28-21-18(26)17(25)16(24)14(6-22)29-21)9(3)15(10)19-11(4-12(7)23)8(2)20(27)30-19/h10-19,21-26H,1-6H2/t10-,11-,12+,13-,14+,15-,16+,17-,18+,19-,21+/m0/s1
SMILES: CCOC1=CC=CC=C1[C@@H]2C3=C(C[C@@H]([C@H](C3=O)C(=O)OC)C)NC(=C2C(=O)OC4CCCC4)C
InChI: InChI=1S/C27H33NO6/c1-5-33-20-13-9-8-12-18(20)23-22(27(31)34-17-10-6-7-11-17)16(3)28-19-14-15(2)21(26(30)32-4)25(29)24(19)23/h8-9,12-13,15,17,21,23,28H,5-7,10-11,14H2,1-4H3/t15-,21+,23-/m0/s1
SMILES: CCCN1C=NC2=C(C1=S)N=CN2[C@H]3[C@@H]([C@@H]([C@H](O3)COC(C4=CC=CC=C4)(C5=CC=C(C=C5)OC)C6=CC=C(C=C6)OC)O)OC
InChI: InChI=1S/C35H38N4O6S/c1-5-19-38-21-37-32-29(34(38)46)36-22-39(32)33-31(43-4)30(40)28(45-33)20-44-35(23-9-7-6-8-10-23,24-11-15-26(41-2)16-12-24)25-13-17-27(42-3)18-14-25/h6-18,21-22,28,30-31,33,40H,5,19-20H2,1-4H3/t28-,30-,31-,33-/m1/s1
SMILES: CC[C@@H]1C=C[C@H]([C@@H]([C@H]1S(=O)(=O)C2=CC=CC=C2)S(=O)(=O)C3=CC=CC=C3)N=[N+]=[N-]
InChI: InChI=1S/C20H21N3O4S2/c1-2-15-13-14-18(22-23-21)20(29(26,27)17-11-7-4-8-12-17)19(15)28(24,25)16-9-5-3-6-10-16/h3-15,18-20H,2H2,1H3/t15-,18-,19+,20+/m1/s1
SMILES: CC1=CC(=C(C=C1CN2C(=O)[C@H]3CC=CC[C@@H]3C2=O)OC)OC
InChI: InChI=1S/C18H21NO4/c1-11-8-15(22-2)16(23-3)9-12(11)10-19-17(20)13-6-4-5-7-14(13)18(19)21/h4-5,8-9,13-14H,6-7,10H2,1-3H3/t13-,14-/m0/s1
SMILES: CC(=O)O[C@H]1[C@H]2[C@@H]([C@H](O1)CSC(=O)C)OC(O2)(C)C
InChI: InChI=1S/C12H18O6S/c1-6(13)15-11-10-9(17-12(3,4)18-10)8(16-11)5-19-7(2)14/h8-11H,5H2,1-4H3/t8-,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=C(C=C3)C4=CC=CC(=C4)CNC(=O)OCC=C)CSCCO
InChI: InChI=1S/C32H37NO6S/c1-3-16-37-32(36)33-19-24-5-4-6-28(18-24)25-11-13-27(14-12-25)31-38-29(21-40-17-15-34)22(2)30(39-31)26-9-7-23(20-35)8-10-26/h3-14,18,22,29-31,34-35H,1,15-17,19-21H2,2H3,(H,33,36)/t22-,29+,30+,31+/m1/s1
SMILES: CC1(COC(=O)[C@@H]1OC(=O)C=CC2=CC(=CC=C2)C(=O)O[C@@H]3CC(=C[C@@H]4[C@H]3OC(O4)(C5=CC=CC=C5)C6=CC=CC=C6)C(=O)NCC7=CC(=CC=C7)C(=O)NCCO)C
InChI: InChI=1S/C46H44N2O11/c1-45(2)28-55-44(54)40(45)57-38(50)20-19-29-11-9-14-32(23-29)43(53)56-36-25-33(42(52)48-27-30-12-10-13-31(24-30)41(51)47-21-22-49)26-37-39(36)59-46(58-37,34-15-5-3-6-16-34)35-17-7-4-8-18-35/h3-20,23-24,26,36-37,39-40,49H,21-22,25,27-28H2,1-2H3,(H,47,51)(H,48,52)/t36-,37-,39+,40+/m1/s1
SMILES: CCC[C@]1([C@H]2[C@@H]([C@@H]([NH2+]1)C3=CC=CO3)C(=O)N(C2=O)C)C(=O)OC
InChI: InChI=1S/C16H20N2O5/c1-4-7-16(15(21)22-3)11-10(13(19)18(2)14(11)20)12(17-16)9-6-5-8-23-9/h5-6,8,10-12,17H,4,7H2,1-3H3/p+1/t10-,11-,12-,16-/m0/s1
SMILES: CCNC(=O)[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=C(N=C32)C#CC(C4=CC=CC=C4)O)N)O)O
InChI: InChI=1S/C21H22N6O5/c1-2-23-20(31)17-15(29)16(30)21(32-17)27-10-24-14-18(22)25-13(26-19(14)27)9-8-12(28)11-6-4-3-5-7-11/h3-7,10,12,15-17,21,28-30H,2H2,1H3,(H,23,31)(H2,22,25,26)/t12?,15-,16+,17-,21+/m0/s1
SMILES: CO[C@@H]1[C@H]([C@H]([C@@H]([C@H](O1)CO)OCC2=CC=CC=C2)O)OCC3=CC=CC=C3
InChI: InChI=1S/C21H26O6/c1-24-21-20(26-14-16-10-6-3-7-11-16)18(23)19(17(12-22)27-21)25-13-15-8-4-2-5-9-15/h2-11,17-23H,12-14H2,1H3/t17-,18+,19-,20+,21+/m1/s1
SMILES: CC1=CC=C(C=C1)S(=O)(=O)OC[C@H]2CC[C@@H]3[C@@]2(CC[C@H]4[C@H]3CC[C@@H]5[C@@]4(CC[C@@H](C5)O[C@@H]6CCCCO6)C)C
InChI: InChI=1S/C32H48O5S/c1-22-7-11-26(12-8-22)38(33,34)36-21-24-10-14-28-27-13-9-23-20-25(37-30-6-4-5-19-35-30)15-17-31(23,2)29(27)16-18-32(24,28)3/h7-8,11-12,23-25,27-30H,4-6,9-10,13-21H2,1-3H3/t23-,24+,25-,27-,28-,29-,30+,31-,32+/m0/s1
SMILES: C[C@H]1[C@H]([C@@H](/C=C\2/CC[C@@H](C2(C)C)[C@H]([C@H]1O)OCOC)SC3=CC=CC=C3)[C@]4(COC(O4)(C)C)[C@@H](C=C)OCC5=CC=C(C=C5)OC
InChI: InChI=1S/C38H52O7S/c1-9-32(42-22-26-15-18-28(41-8)19-16-26)38(23-44-37(5,6)45-38)33-25(2)34(39)35(43-24-40-7)30-20-17-27(36(30,3)4)21-31(33)46-29-13-11-10-12-14-29/h9-16,18-19,21,25,30-35,39H,1,17,20,22-24H2,2-8H3/b27-21-/t25-,30+,31+,32+,33+,34-,35+,38-/m0/s1
SMILES: C[C@H]1C[C@H]([C@@H]2[C@H]3[C@H]1[C@]2([C@@H](CC(=O)C3(C)C)O)C)O
InChI: InChI=1S/C15H24O3/c1-7-5-8(16)12-13-11(7)15(12,4)10(18)6-9(17)14(13,2)3/h7-8,10-13,16,18H,5-6H2,1-4H3/t7-,8+,10+,11-,12+,13+,15+/m0/s1
SMILES: COC1=CC=CC(=C1[C@H]2C3=CC[C@H]4[C@@H]([C@@H]3C[C@@H]5[C@]2(C(=O)C=C(C5=O)C6=CC=CC=C6)C7=CC=CC=C7)C(=O)N(C4=O)C8=CC=CC=C8)O
InChI: InChI=1S/C41H33NO6/c1-48-33-19-11-18-32(43)36(33)37-27-20-21-28-35(40(47)42(39(28)46)26-16-9-4-10-17-26)30(27)22-31-38(45)29(24-12-5-2-6-13-24)23-34(44)41(31,37)25-14-7-3-8-15-25/h2-20,23,28,30-31,35,37,43H,21-22H2,1H3/t28-,30+,31-,35-,37+,41-/m0/s1
SMILES: C[C@]12CCC[C@]1([C@@H]3CC=C4C[C@@H](CC[C@@]4([C@@H]3CC2)C)O)O
InChI: InChI=1S/C19H30O2/c1-17-8-3-9-19(17,21)16-5-4-13-12-14(20)6-11-18(13,2)15(16)7-10-17/h4,14-16,20-21H,3,5-12H2,1-2H3/t14-,15-,16-,17-,18+,19-/m1/s1
SMILES: CC1=CC(=C(C(=C1)C)P(C2=C(C=C(C=C2C)C)C)O[C@@H]3C[C@H]4CC[C@@]3(C4(C)C)CP(C5=CC=CC=C5)C6=CC=CC=C6)C
InChI: InChI=1S/C40H48OP2/c1-27-21-29(3)37(30(4)22-27)43(38-31(5)23-28(2)24-32(38)6)41-36-25-33-19-20-40(36,39(33,7)8)26-42(34-15-11-9-12-16-34)35-17-13-10-14-18-35/h9-18,21-24,33,36H,19-20,25-26H2,1-8H3/t33-,36-,40-/m1/s1
SMILES: C[C@H]1CC[C@H]([C@@H](C1)OC(=O)COC(=O)/C=C/C2=CC(=C(C=C2)O)OC)C(C)C
InChI: InChI=1S/C22H30O6/c1-14(2)17-8-5-15(3)11-19(17)28-22(25)13-27-21(24)10-7-16-6-9-18(23)20(12-16)26-4/h6-7,9-10,12,14-15,17,19,23H,5,8,11,13H2,1-4H3/b10-7+/t15-,17-,19+/m0/s1
SMILES: CC(C)(C)[Si](C)(C)O[C@@H]1[C@H]2C[C@@H]([C@@H]1O[Si](C)(C)C(C)(C)C)OC2=O
InChI: InChI=1S/C18H36O4Si2/c1-17(2,3)23(7,8)21-14-12-11-13(20-16(12)19)15(14)22-24(9,10)18(4,5)6/h12-15H,11H2,1-10H3/t12-,13+,14-,15+/m1/s1
SMILES: C[C@H]1C[C@@H]([C@@H]([C@H](/C=C(/[C@@H]([C@H](/C=C\C=C(\C(=O)NC2=CC(C(=C(C1)C2OC(=O)O)NCCN(C)C)OC(=O)O)/C)OC)OC(=O)N)\C)C)O)OC
InChI: InChI=1S/C34H52N4O12/c1-18-14-22-27(36-12-13-38(5)6)25(48-33(42)43)17-23(30(22)50-34(44)45)37-31(40)19(2)10-9-11-24(46-7)29(49-32(35)41)21(4)16-20(3)28(39)26(15-18)47-8/h9-11,16-18,20,24-26,28-30,36,39H,12-15H2,1-8H3,(H2,35,41)(H,37,40)(H,42,43)(H,44,45)/b11-9-,19-10+,21-16+/t18-,20+,24+,25?,26+,28-,29+,30?/m1/s1
SMILES: CC(=C)[C@@H]1CC[C@@]2([C@@H]1[C@@H]3CC[C@@H]4[C@@]5(CC[C@@H](C([C@@H]5CC[C@@]4([C@@]3(CC2)C)C)(C)C)OC(=O)CCC(=O)[O-])C)COC(=O)CCC(=O)[O-]
InChI: InChI=1S/C38H58O8/c1-23(2)24-14-19-38(22-45-31(43)12-10-29(39)40)21-20-36(6)25(33(24)38)8-9-27-35(5)17-16-28(46-32(44)13-11-30(41)42)34(3,4)26(35)15-18-37(27,36)7/h24-28,33H,1,8-22H2,2-7H3,(H,39,40)(H,41,42)/p-2/t24-,25-,26-,27+,28-,33-,35+,36+,37-,38-/m0/s1
SMILES: CCOC(=O)C1=CC=C(C=C1)S(=O)(=O)N2[C@H]3CCN(C[C@H]3C4=C2C=CC(=C4)C)C
InChI: InChI=1S/C22H26N2O4S/c1-4-28-22(25)16-6-8-17(9-7-16)29(26,27)24-20-10-5-15(2)13-18(20)19-14-23(3)12-11-21(19)24/h5-10,13,19,21H,4,11-12,14H2,1-3H3/t19-,21-/m0/s1
SMILES: CC(C)COC(=O)C1=CC=C(C=C1)N2C(=O)[C@H]3[C@H]4C[C@@H]([C@@H]3C2=O)[C@@H]([C@@H]4Br)Br
InChI: InChI=1S/C20H21Br2NO4/c1-9(2)8-27-20(26)10-3-5-11(6-4-10)23-18(24)14-12-7-13(15(14)19(23)25)17(22)16(12)21/h3-6,9,12-17H,7-8H2,1-2H3/t12-,13+,14-,15-,16-,17+/m0/s1
SMILES: CCOC1=C(C=CC(=C1)[C@H]2C3=CC[C@H]4[C@@H]([C@@H]3C[C@@H]5[C@]2(C(=O)C=C(C5=O)C6=CC=CC=C6)C7=CC=CC=C7)C(=O)N(C4=O)C8=CC=C(C=C8)N9CCOCC9)O
InChI: InChI=1S/C46H42N2O7/c1-2-55-39-25-29(13-20-38(39)49)42-33-18-19-34-41(45(53)48(44(34)52)32-16-14-31(15-17-32)47-21-23-54-24-22-47)36(33)26-37-43(51)35(28-9-5-3-6-10-28)27-40(50)46(37,42)30-11-7-4-8-12-30/h3-18,20,25,27,34,36-37,41-42,49H,2,19,21-24,26H2,1H3/t34-,36+,37-,41-,42-,46-/m0/s1
SMILES: CCCC(=O)O[C@@H]1[C@@H]([C@H]([C@@H]([C@H]([C@@H]1OP(=O)(OCOC(=O)C)OCOC(=O)C)OP(=O)(OCOC(=O)C)OCOC(=O)C)OP(=O)(OCOC(=O)C)OCOC(=O)C)OP(=O)(OCOC(=O)C)OCOC(=O)C)OC
InChI: InChI=1S/C35H56O35P4/c1-11-12-29(44)66-31-30(49-10)32(67-71(45,58-13-50-21(2)36)59-14-51-22(3)37)34(69-73(47,62-17-54-25(6)40)63-18-55-26(7)41)35(70-74(48,64-19-56-27(8)42)65-20-57-28(9)43)33(31)68-72(46,60-15-52-23(4)38)61-16-53-24(5)39/h30-35H,11-20H2,1-10H3/t30-,31+,32+,33+,34-,35-/m0/s1
SMILES: CC1=C(C2=C(N1)C(=O)C=C3[C@@]24C[C@@H]4CN3C(=O)/C=C/C5=CC6=CC(=C(C(=C6N5)OC)OC)OC)C=O
InChI: InChI=1S/C27H25N3O6/c1-13-17(12-31)22-24(28-13)18(32)9-20-27(22)10-15(27)11-30(20)21(33)6-5-16-7-14-8-19(34-2)25(35-3)26(36-4)23(14)29-16/h5-9,12,15,28-29H,10-11H2,1-4H3/b6-5+/t15-,27+/m1/s1
SMILES: CC(C)(C)OC(=O)CC[C@@H](CO)NC(=O)C1=CC=CC(=C1)CNC(=O)[C@]23C[C@@H]4[C@H]5[C@@H]([C@H]2ON([C@H]3C(=O)O4)CC6=CC=CC=C6C=CC(=O)OCC(F)(F)F)OC(O5)(C7=CC=CC=C7)C8=CC=CC=C8
InChI: InChI=1S/C51H52F3N3O12/c1-48(2,3)66-40(60)24-22-37(29-58)56-45(61)33-16-12-13-31(25-33)27-55-47(63)49-26-38-41-42(68-51(67-41,35-17-6-4-7-18-35)36-19-8-5-9-20-36)44(49)69-57(43(49)46(62)65-38)28-34-15-11-10-14-32(34)21-23-39(59)64-30-50(52,53)54/h4-21,23,25,37-38,41-44,58H,22,24,26-30H2,1-3H3,(H,55,63)(H,56,61)/t37-,38+,41-,42-,43-,44+,49-/m0/s1
SMILES: CC1([C@@H](N(C(=O)O1)[C@H]2[C@@H](O2)C3=CC=CC=C3)C4=CC=CC=C4)C
InChI: InChI=1S/C19H19NO3/c1-19(2)16(14-11-7-4-8-12-14)20(18(21)23-19)17-15(22-17)13-9-5-3-6-10-13/h3-12,15-17H,1-2H3/t15-,16-,17+/m0/s1
SMILES: CCOC1=N[C@@H](C(=N[C@H]1[C@@H]([C@H]2[C@@H](OC(O2)(C)C)CO[Si](C3=CC=CC=C3)(C4=CC=CC=C4)C(C)(C)C)O)OCC)C(C)C
InChI: InChI=1S/C34H50N2O6Si/c1-10-38-31-27(23(3)4)35-32(39-11-2)28(36-31)29(37)30-26(41-34(8,9)42-30)22-40-43(33(5,6)7,24-18-14-12-15-19-24)25-20-16-13-17-21-25/h12-21,23,26-30,37H,10-11,22H2,1-9H3/t26-,27+,28-,29-,30+/m0/s1
SMILES: C[C@H]1CCCC[C@]12C(=O)N(C(=O)N2)CC(=O)OCC3=NC(=NO3)C4=CC=C(C=C4)F
InChI: InChI=1S/C20H21FN4O5/c1-12-4-2-3-9-20(12)18(27)25(19(28)23-20)10-16(26)29-11-15-22-17(24-30-15)13-5-7-14(21)8-6-13/h5-8,12H,2-4,9-11H2,1H3,(H,23,28)/t12-,20+/m0/s1
SMILES: C[C@]12CN(C[C@@]1([C@@H]3CC[C@@H]2O3)C)CC[N+](C)(C)C
InChI: InChI=1S/C15H29N2O/c1-14-10-16(8-9-17(3,4)5)11-15(14,2)13-7-6-12(14)18-13/h12-13H,6-11H2,1-5H3/q+1/t12-,13-,14+,15+/m0/s1
SMILES: C1C=C2[C@@H](C[C@@H]3[C@H]([C@H]2C4=CC=C(O4)CO)C(=O)N(C3=O)CCC(=O)O)[C@@H]5[C@H]1C(=O)N(C5=O)CCC(=O)O
InChI: InChI=1S/C25H26N2O10/c28-10-11-1-4-16(37-11)20-12-2-3-13-19(24(35)26(22(13)33)7-5-17(29)30)14(12)9-15-21(20)25(36)27(23(15)34)8-6-18(31)32/h1-2,4,13-15,19-21,28H,3,5-10H2,(H,29,30)(H,31,32)/t13-,14+,15+,19-,20+,21+/m0/s1
SMILES: C1=CC(=C2[C@@H]([C@H](OC2=C1)C3=CC(=C(C=C3)O)O)C(=O)O[C@H](CC4=CC(=C(C=C4)O)O)C(=O)O)/C=C/C(=O)O[C@H](CC5=CC(=C(C=C5)O)O)C(=O)O
InChI: InChI=1S/C36H30O15/c37-21-8-4-17(12-24(21)40)14-28(34(44)45)49-30(43)11-7-19-2-1-3-27-31(19)32(33(50-27)20-6-10-23(39)26(42)16-20)36(48)51-29(35(46)47)15-18-5-9-22(38)25(41)13-18/h1-13,16,28-29,32-33,37-42H,14-15H2,(H,44,45)(H,46,47)/b11-7+/t28-,29-,32+,33-/m1/s1
SMILES: CN1C2=CC(=C(C=C2N=C(C1=O)CCN3C(=O)N4CC=C5[C@H](N4C3=O)C[C@]6(C(=O)N(C(=O)[C@]6([C@H]5C7=C(C=C(C=C7OC)OC)O)Cl)CBr)Cl)OC)OC
InChI: InChI=1S/C34H33BrCl2N6O10/c1-39-20-13-24(52-4)23(51-3)12-19(20)38-18(28(39)45)7-8-40-31(48)42-9-6-17-21(43(42)32(40)49)14-33(36)29(46)41(15-35)30(47)34(33,37)27(17)26-22(44)10-16(50-2)11-25(26)53-5/h6,10-13,21,27,44H,7-9,14-15H2,1-5H3/t21-,27-,33-,34+/m1/s1
SMILES: C[C@H]1[C@@H]([C@](C[C@H]([C@@]2(C(CC[C@@]13C2C(=O)CC3)C)C)OC(=O)CC(=O)NCC4=CC=C(C=C4)OC)(C)C=C)O
InChI: InChI=1S/C31H43NO6/c1-7-29(4)17-24(38-26(35)16-25(34)32-18-21-8-10-22(37-6)11-9-21)30(5)19(2)12-14-31(20(3)28(29)36)15-13-23(33)27(30)31/h7-11,19-20,24,27-28,36H,1,12-18H2,2-6H3,(H,32,34)/t19?,20-,24+,27?,28-,29+,30-,31-/m0/s1
SMILES: CC1(O[C@@H]2CN(C([C@@H]2O1)(C(=O)OC)O)C(=O)OCC3=CC=CC=C3)C
InChI: InChI=1S/C17H21NO7/c1-16(2)24-12-9-18(17(21,13(12)25-16)14(19)22-3)15(20)23-10-11-7-5-4-6-8-11/h4-8,12-13,21H,9-10H2,1-3H3/t12-,13-,17?/m1/s1
SMILES: C/C=C(/C)\C(=O)O[C@H]1[C@H]2CC(=O)C[C@@H]([C@]2(C[C@@H]([C@H]1O)C(=C)C)C)C
InChI: InChI=1S/C20H30O4/c1-7-12(4)19(23)24-18-16-9-14(21)8-13(5)20(16,6)10-15(11(2)3)17(18)22/h7,13,15-18,22H,2,8-10H2,1,3-6H3/b12-7-/t13-,15+,16+,17+,18-,20+/m0/s1
SMILES: CC1=CC(=NO1)NS(=O)(=O)C2=CC=C(C=C2)N.CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)CO)N=[N+]=[N-]
InChI: InChI=1S/C10H13N5O4.C10H11N3O3S/c1-5-3-15(10(18)12-9(5)17)8-2-6(13-14-11)7(4-16)19-8;1-7-6-10(12-16-7)13-17(14,15)9-4-2-8(11)3-5-9/h3,6-8,16H,2,4H2,1H3,(H,12,17,18);2-6H,11H2,1H3,(H,12,13)/t6-,7+,8+;/m0./s1
SMILES: CCCCCC1=CC(=C2[C@@H]3C=C(CC[C@H]3C(OC2=C1)(C)C)CO)O
InChI: InChI=1S/C21H30O3/c1-4-5-6-7-14-11-18(23)20-16-10-15(13-22)8-9-17(16)21(2,3)24-19(20)12-14/h10-12,16-17,22-23H,4-9,13H2,1-3H3/t16-,17-/m1/s1
SMILES: C1=CC(=C(C2=C1NC=C2O[C@@H]3[C@H]([C@@H]([C@H]([C@@H](O3)C(=O)O)O)O)O)Cl)Br
InChI: InChI=1S/C14H13BrClNO7/c15-4-1-2-5-7(8(4)16)6(3-17-5)23-14-11(20)9(18)10(19)12(24-14)13(21)22/h1-3,9-12,14,17-20H,(H,21,22)/t9-,10-,11+,12-,14+/m1/s1
SMILES: C[C@@H](C1=CC=CC=C1)NC(=O)COC(=O)[C@H]2CCCC[C@@H]2C3=NC4=CC=CC=C4S3
InChI: InChI=1S/C24H26N2O3S/c1-16(17-9-3-2-4-10-17)25-22(27)15-29-24(28)19-12-6-5-11-18(19)23-26-20-13-7-8-14-21(20)30-23/h2-4,7-10,13-14,16,18-19H,5-6,11-12,15H2,1H3,(H,25,27)/t16-,18-,19-/m0/s1
SMILES: CSCCCCCN1[C@@H]([C@@H]([C@H]([C@H](N(C1=O)CCCCCO)CC2=CC=CC=C2)O)O)CC3=CC=CC=C3
InChI: InChI=1S/C30H44N2O4S/c1-37-21-13-5-11-19-32-27(23-25-16-8-3-9-17-25)29(35)28(34)26(22-24-14-6-2-7-15-24)31(30(32)36)18-10-4-12-20-33/h2-3,6-9,14-17,26-29,33-35H,4-5,10-13,18-23H2,1H3/t26-,27-,28+,29+/m1/s1
SMILES: CN1C(=O)[C@H]2CC=C3[C@H]([C@H]2C1=O)C[C@]4(C(=O)N(C(=O)[C@]4([C@H]3C5=CC=C(C=C5)OCCO)Cl)CBr)Cl
InChI: InChI=1S/C24H23BrCl2N2O6/c1-28-19(31)15-7-6-14-16(17(15)20(28)32)10-23(26)21(33)29(11-25)22(34)24(23,27)18(14)12-2-4-13(5-3-12)35-9-8-30/h2-6,15-18,30H,7-11H2,1H3/t15-,16+,17-,18-,23+,24-/m0/s1
SMILES: CC1=CC=C(C=C1)[C@H]2[C@@H](C(=O)C=CN2S(=O)(=O)C3=CC=C(C=C3)C)C(C4=CC=C(C=C4)C)NS(=O)(=O)C5=CC=C(C=C5)C
InChI: InChI=1S/C34H34N2O5S2/c1-23-5-13-27(14-6-23)33(35-42(38,39)29-17-9-25(3)10-18-29)32-31(37)21-22-36(34(32)28-15-7-24(2)8-16-28)43(40,41)30-19-11-26(4)12-20-30/h5-22,32-35H,1-4H3/t32-,33?,34-/m0/s1
SMILES: C1CNC[C@@H]([C@H]1C2=CC=C(C=C2)OCCCC3=CC=CC=C3)OCC4=CC=CC=C4
InChI: InChI=1S/C27H31NO2/c1-3-8-22(9-4-1)12-7-19-29-25-15-13-24(14-16-25)26-17-18-28-20-27(26)30-21-23-10-5-2-6-11-23/h1-6,8-11,13-16,26-28H,7,12,17-21H2/t26-,27+/m1/s1
SMILES: COC(=O)[C@@H]1[C@H](NC(=O)NC1=C)C2=C(C=CC(=C2)[N+](=O)[O-])[O-]
InChI: InChI=1S/C13H13N3O6/c1-6-10(12(18)22-2)11(15-13(19)14-6)8-5-7(16(20)21)3-4-9(8)17/h3-5,10-11,17H,1H2,2H3,(H2,14,15,19)/p-1/t10-,11+/m0/s1
SMILES: COC(=O)[C@@H]1[C@H]2CCC(N2CCCN(CC[S-])CC(=NCC[S-])[O-])C[C@H]1C3=CC(=C(C=C3)Cl)Cl.[O-2].[Tc+5]
InChI: InChI=1S/C24H35Cl2N3O3S2.O.Tc/c1-32-24(31)23-18(16-3-5-19(25)20(26)13-16)14-17-4-6-21(23)29(17)9-2-8-28(10-12-34)15-22(30)27-7-11-33;;/h3,5,13,17-18,21,23,33-34H,2,4,6-12,14-15H2,1H3,(H,27,30);;/q;-2;+5/p-3/t17?,18-,21+,23-;;/m0../s1
SMILES: C/C=C(/[C@H]1[C@@H](N1S(=O)(=O)C2=C(C=C(C=C2C)C)C)C(C)C)\C3=CC=CC=C3
InChI: InChI=1S/C23H29NO2S/c1-7-20(19-11-9-8-10-12-19)22-21(15(2)3)24(22)27(25,26)23-17(5)13-16(4)14-18(23)6/h7-15,21-22H,1-6H3/b20-7+/t21-,22-,24?/m0/s1
SMILES: C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OCCOCCOCCOCCOCCOCCO[C@H]2CC[C@@]3(C4CC[C@@]5([C@H](CCC5C4CC=C3C2)[C@H](C)CCCC(C)C)C)C)O)O)O
InChI: InChI=1S/C45H80O11/c1-31(2)8-7-9-32(3)37-12-13-38-36-11-10-34-30-35(14-16-44(34,5)39(36)15-17-45(37,38)6)54-28-26-52-24-22-50-20-18-49-19-21-51-23-25-53-27-29-55-43-42(48)41(47)40(46)33(4)56-43/h10,31-33,35-43,46-48H,7-9,11-30H2,1-6H3/t32-,33+,35+,36?,37-,38?,39?,40+,41-,42-,43-,44+,45-/m1/s1
SMILES: CC(C)(C)C1=CC=C(C=C1)[C@@H]2C[C@H]2C(=O)NN=CC3=CC(=C(O3)Br)Br
InChI: InChI=1S/C19H20Br2N2O2/c1-19(2,3)12-6-4-11(5-7-12)14-9-15(14)18(24)23-22-10-13-8-16(20)17(21)25-13/h4-8,10,14-15H,9H2,1-3H3,(H,23,24)/t14-,15+/m0/s1
SMILES: CC1=CC=C(C=C1)S[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)COC(=O)C3=CC=C(C=C3)F)OC(=O)C4=CC=C(C=C4)F)OC(=O)C5=CC=C(C=C5)F)OC(=O)C6=CC=C(C=C6)F
InChI: InChI=1S/C41H30F4O9S/c1-23-2-20-32(21-3-23)55-41-36(54-40(49)27-10-18-31(45)19-11-27)35(53-39(48)26-8-16-30(44)17-9-26)34(52-38(47)25-6-14-29(43)15-7-25)33(51-41)22-50-37(46)24-4-12-28(42)13-5-24/h2-21,33-36,41H,22H2,1H3/t33-,34+,35+,36-,41+/m1/s1
SMILES: CC1=C2[C@H](C[C@@]3(CC[C@@H](C(=C)[C@H]3[C@@H]([C@@H](C2(C)C)CC1)OC(=O)C)OC(=O)C)C)OC(=O)C
InChI: InChI=1S/C26H38O6/c1-14-9-10-19-24(32-18(5)29)23-15(2)20(30-16(3)27)11-12-26(23,8)13-21(31-17(4)28)22(14)25(19,6)7/h19-21,23-24H,2,9-13H2,1,3-8H3/t19-,20-,21-,23-,24+,26-/m0/s1
SMILES: CC1=CC(=C(C=C1)C)N2C(=O)[C@H]3[C@H]4C=C[C@@H]([C@H]3C2=O)C4=C5CCCCC5
InChI: InChI=1S/C23H25NO2/c1-13-8-9-14(2)18(12-13)24-22(25)20-16-10-11-17(21(20)23(24)26)19(16)15-6-4-3-5-7-15/h8-12,16-17,20-21H,3-7H2,1-2H3/t16-,17+,20-,21+
SMILES: CN([C@H]1CC(=NOC2CCCCO2)C3=C[C@@H]([C@H]([C@H]4[C@@H]3[C@@]1(OC5=C4C=C(C=C5)OC(=O)NC6=C(C=C(C=C6)OC)OC)OCC=C)CCCCO)CCCCO)C(=O)CCC7CCCC7
InChI: InChI=1S/C50H69N3O11/c1-5-27-61-50-44(53(2)45(56)24-19-33-14-6-7-15-33)32-41(52-64-46-18-10-13-28-60-46)38-29-34(16-8-11-25-54)37(17-9-12-26-55)47(48(38)50)39-30-36(21-23-42(39)63-50)62-49(57)51-40-22-20-35(58-3)31-43(40)59-4/h5,20-23,29-31,33-34,37,44,46-48,54-55H,1,6-19,24-28,32H2,2-4H3,(H,51,57)/t34-,37+,44-,46?,47+,48+,50+/m0/s1
SMILES: C[C@H]1CCC/C(=C\CC(OC(=O)CSC(C(=O)[C@@H]([C@@H]1O)C)(C)C)/C(=C/C2=CSC(=N2)C)/C)/C
InChI: InChI=1S/C26H39NO4S2/c1-16-9-8-10-17(2)24(29)19(4)25(30)26(6,7)33-15-23(28)31-22(12-11-16)18(3)13-21-14-32-20(5)27-21/h11,13-14,17,19,22,24,29H,8-10,12,15H2,1-7H3/b16-11-,18-13+/t17-,19+,22?,24+/m0/s1
SMILES: CC(=O)SC[C@]1([C@@H](N2[C@H](S1)CC2=O)C(=O)OCC3=CC=C(C=C3)[N+](=O)[O-])C
InChI: InChI=1S/C17H18N2O6S2/c1-10(20)26-9-17(2)15(18-13(21)7-14(18)27-17)16(22)25-8-11-3-5-12(6-4-11)19(23)24/h3-6,14-15H,7-9H2,1-2H3/t14-,15+,17+/m1/s1
SMILES: CCN1C2=CC(=O)CC[C@@]23CCC[C@]([C@H]3C(OC)OC)(C1=O)C(=O)O
InChI: InChI=1S/C18H25NO6/c1-4-19-12-10-11(20)6-9-17(12)7-5-8-18(15(19)21,16(22)23)13(17)14(24-2)25-3/h10,13-14H,4-9H2,1-3H3,(H,22,23)/t13-,17-,18-/m0/s1
SMILES: C1CC[C@@H]2C[NH+](CC[C@@H]2C1)CC(=O)NCC3=CC=CC=C3Cl
InChI: InChI=1S/C18H25ClN2O/c19-17-8-4-3-6-15(17)11-20-18(22)13-21-10-9-14-5-1-2-7-16(14)12-21/h3-4,6,8,14,16H,1-2,5,7,9-13H2,(H,20,22)/p+1/t14-,16+/m0/s1
SMILES: CC1=C(C(=CC=C1)NC(=O)[C@H]2[C@H]3C=C[C@@H]([C@@H]2C(=O)O)O3)C
InChI: InChI=1S/C16H17NO4/c1-8-4-3-5-10(9(8)2)17-15(18)13-11-6-7-12(21-11)14(13)16(19)20/h3-7,11-14H,1-2H3,(H,17,18)(H,19,20)/t11-,12+,13+,14+/m1/s1
SMILES: C[C@@H]1[C@@H]2[C@@H](C(=O)N(C2=O)C)[C@@]3(N1)C4=CC=CC=C4N(C3=O)C
InChI: InChI=1S/C16H17N3O3/c1-8-11-12(14(21)19(3)13(11)20)16(17-8)9-6-4-5-7-10(9)18(2)15(16)22/h4-8,11-12,17H,1-3H3/t8-,11-,12+,16+/m1/s1
SMILES: COCCN([C@@H]1C=C([C@H]2[C@@H]([C@H]1O)OC3=C2C=C(C=C3OC)CO)C(=O)NCCO)C(=O)C4=CC5=CC=CC=C5OC4=O
InChI: InChI=1S/C30H32N2O10/c1-39-10-8-32(29(37)20-13-17-5-3-4-6-22(17)41-30(20)38)21-14-19(28(36)31-7-9-33)24-18-11-16(15-34)12-23(40-2)26(18)42-27(24)25(21)35/h3-6,11-14,21,24-25,27,33-35H,7-10,15H2,1-2H3,(H,31,36)/t21-,24+,25+,27+/m1/s1
SMILES: CC(C)[C@H]1COC(=O)N1C(=O)[C@H]([C@@H](C(=O)C=CC(=O)CCCO[C@H]2[C@H]([C@@H]([C@H](O[C@@H]2OC)CO)OCC3=CC=CC=C3)OCC4=CC=CC=C4)OC(=O)C)OC
InChI: InChI=1S/C40H51NO14/c1-25(2)30-24-53-40(47)41(30)38(46)36(48-4)33(54-26(3)43)31(45)19-18-29(44)17-12-20-50-37-35(52-23-28-15-10-7-11-16-28)34(32(21-42)55-39(37)49-5)51-22-27-13-8-6-9-14-27/h6-11,13-16,18-19,25,30,32-37,39,42H,12,17,20-24H2,1-5H3/t30-,32-,33-,34-,35+,36+,37+,39+/m1/s1
SMILES: C=CCNC(=O)[C@H]1[C@@H]2C(=O)O[C@H]([C@H](N2[C@H]([C@@]13C4=C(C=CC(=C4)C#CC5(CCCCCC5)O)N(C3=O)C(=O)OCC6=CC=C(C=C6)[N+](=O)[O-])C7=CC=CC=C7OCCO)C8=CC=CC=C8)C9=CC=CC=C9
InChI: InChI=1S/C55H52N4O11/c1-2-31-56-50(61)45-47-51(62)70-48(39-17-9-6-10-18-39)46(38-15-7-5-8-16-38)58(47)49(41-19-11-12-20-44(41)68-33-32-60)55(45)42-34-36(27-30-54(65)28-13-3-4-14-29-54)23-26-43(42)57(52(55)63)53(64)69-35-37-21-24-40(25-22-37)59(66)67/h2,5-12,15-26,34,45-49,60,65H,1,3-4,13-14,28-29,31-33,35H2,(H,56,61)/t45-,46-,47-,48+,49+,55-/m1/s1
SMILES: CC(=C)[C@@H]1CC/C(=C/CC[C@]23[C@@H](O2)CC4=C(C1=C(C(=C4Br)O)Br)OC3=O)/CO
InChI: InChI=1S/C21H22Br2O5/c1-10(2)12-6-5-11(9-24)4-3-7-21-14(28-21)8-13-16(22)18(25)17(23)15(12)19(13)27-20(21)26/h4,12,14,24-25H,1,3,5-9H2,2H3/b11-4-/t12-,14-,21+/m0/s1
SMILES: C[C@@H]1CCC[C@H]([C@@H]1C)NC(=O)COC2=C(C=C(C=C2)C#N)OC
InChI: InChI=1S/C18H24N2O3/c1-12-5-4-6-15(13(12)2)20-18(21)11-23-16-8-7-14(10-19)9-17(16)22-3/h7-9,12-13,15H,4-6,11H2,1-3H3,(H,20,21)/t12-,13-,15-/m1/s1
SMILES: C[C@@H]1C=CC[C@H]2[C@H]1C(=O)N(C2=O)C3=CC=C(C=C3)C(=O)OCC(=O)C4=CC=C(C=C4)C5=CC=CC=C5
InChI: InChI=1S/C30H25NO5/c1-19-6-5-9-25-27(19)29(34)31(28(25)33)24-16-14-23(15-17-24)30(35)36-18-26(32)22-12-10-21(11-13-22)20-7-3-2-4-8-20/h2-8,10-17,19,25,27H,9,18H2,1H3/t19-,25+,27+/m1/s1
SMILES: C[C@H]1CCC[C@H]([C@H]1C)NC(=O)[C@H](C)SC2=NN=C(N2C3CC3)C
InChI: InChI=1S/C17H28N4OS/c1-10-6-5-7-15(11(10)2)18-16(22)12(3)23-17-20-19-13(4)21(17)14-8-9-14/h10-12,14-15H,5-9H2,1-4H3,(H,18,22)/t10-,11-,12-,15+/m0/s1
SMILES: CC1(O[C@@H]2[C@H](O[C@@H]([C@@H]2O1)C(=O)C3=CC(=C(C=C3[N+](=O)[O-])Cl)Cl)CO[Si](C)(C)C(C)(C)C)C
InChI: InChI=1S/C21H29Cl2NO7Si/c1-20(2,3)32(6,7)28-10-15-17-19(31-21(4,5)30-17)18(29-15)16(25)11-8-12(22)13(23)9-14(11)24(26)27/h8-9,15,17-19H,10H2,1-7H3/t15-,17-,18-,19-/m1/s1
SMILES: CC(C)[C@@H]1CC[C@]2([C@H]3[C@@H]1[C@@H]([C@H](C3)[C@H]2O)Cl)C
InChI: InChI=1S/C14H23ClO/c1-7(2)8-4-5-14(3)10-6-9(13(14)16)12(15)11(8)10/h7-13,16H,4-6H2,1-3H3/t8-,9-,10+,11+,12+,13+,14-/m0/s1
SMILES: C[C@@H]1CC2=C([C@H](NC3=CC=CC=C3N2)C4=CC=CC5=CC=CC=C54)C(=O)[C@H]1C(=O)OC
InChI: InChI=1S/C26H24N2O3/c1-15-14-21-23(25(29)22(15)26(30)31-2)24(28-20-13-6-5-12-19(20)27-21)18-11-7-9-16-8-3-4-10-17(16)18/h3-13,15,22,24,27-28H,14H2,1-2H3/t15-,22+,24-/m1/s1
SMILES: C[C@H](CCCC(C)C)[C@@H]1CC[C@]2([C@]1(CCC3C2=CC[C@@H]4C3(CCC(C4(C)C)OC(=O)C)C)C)C
InChI: InChI=1S/C32H54O2/c1-21(2)11-10-12-22(3)24-15-19-32(9)26-13-14-27-29(5,6)28(34-23(4)33)17-18-30(27,7)25(26)16-20-31(24,32)8/h13,21-22,24-25,27-28H,10-12,14-20H2,1-9H3/t22-,24+,25?,27+,28?,30?,31+,32-/m1/s1
SMILES: C[C@H]1CCCC[C@H]1NC(=O)COC(=O)/C=C/C2=CC3=C(C(=C2)Cl)OCCCO3
InChI: InChI=1S/C21H26ClNO5/c1-14-5-2-3-6-17(14)23-19(24)13-28-20(25)8-7-15-11-16(22)21-18(12-15)26-9-4-10-27-21/h7-8,11-12,14,17H,2-6,9-10,13H2,1H3,(H,23,24)/b8-7+/t14-,17+/m0/s1
SMILES: C[C@@H]1[C@H]2C[C@H]([C@H](O2)CO[Si](C)(C)C(C)(C)C)O[C@H]1CO
InChI: InChI=1S/C15H30O4Si/c1-10-11-7-12(19-13(10)8-16)14(18-11)9-17-20(5,6)15(2,3)4/h10-14,16H,7-9H2,1-6H3/t10-,11-,12-,13+,14-/m1/s1
SMILES: C[C@@H]1C[C@@]23C[C@@H](C[C@]2(S(=O)(=O)O1)Cl)C=C3
InChI: InChI=1S/C10H13ClO3S/c1-7-4-9-3-2-8(5-9)6-10(9,11)15(12,13)14-7/h2-3,7-8H,4-6H2,1H3/t7-,8+,9+,10-/m1/s1
SMILES: CCC1(C(=O)NC(=O)NC1=O)CC.CCOC1=C2C3=C(C[C@@H]4[C@H]5[C@]3(CCN4C)[C@@H](O2)[C@H](C=C5)O)C=C1.CC1=C(C(=O)N(N1C)C2=CC=CC=C2)N.Cl
InChI: InChI=1S/C19H23NO3.C11H13N3O.C8H12N2O3.ClH/c1-3-22-15-7-4-11-10-13-12-5-6-14(21)18-19(12,8-9-20(13)2)16(11)17(15)23-18;1-8-10(12)11(15)14(13(8)2)9-6-4-3-5-7-9;1-3-8(4-2)5(11)9-7(13)10-6(8)12;/h4-7,12-14,18,21H,3,8-10H2,1-2H3;3-7H,12H2,1-2H3;3-4H2,1-2H3,(H2,9,10,11,12,13);1H/t12-,13+,14-,18-,19-;;;/m0.../s1