EdisonScientific/glyph-datasets huggingface dataset:
SMILES: C[NH+](C)C[C@@H]1CCCC[C@H]1[C@@]2(C3=CC=CC=C3CSC4=CC=CC=C42)O
InChI: InChI=1S/C23H29NOS/c1-24(2)15-17-9-3-5-11-19(17)23(25)20-12-6-4-10-18(20)16-26-22-14-8-7-13-21(22)23/h4,6-8,10,12-14,17,19,25H,3,5,9,11,15-16H2,1-2H3/p+1/t17-,19+,23-/m0/s1
SMILES: C[C@]12CC[C@@H](CC1=CC[C@@H]3[C@H]2CC[C@@]4([C@H]3C/C(=C\C5=CC=C(C=C5)OC(F)F)/C4=O)C)O
InChI: InChI=1S/C27H32F2O3/c1-26-11-9-19(30)15-18(26)5-8-21-22(26)10-12-27(2)23(21)14-17(24(27)31)13-16-3-6-20(7-4-16)32-25(28)29/h3-7,13,19,21-23,25,30H,8-12,14-15H2,1-2H3/b17-13+/t19-,21+,22+,23-,26-,27+/m0/s1
SMILES: C=C[C@@H]1CCCC[C@]12CCCN2C(=O)C3=CC=CC=C3[N+](=O)[O-]
InChI: InChI=1S/C18H22N2O3/c1-2-14-8-5-6-11-18(14)12-7-13-19(18)17(21)15-9-3-4-10-16(15)20(22)23/h2-4,9-10,14H,1,5-8,11-13H2/t14-,18+/m1/s1
SMILES: CC(=CCNC1=C2C(=NC=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)C
InChI: InChI=1S/C15H21N5O4/c1-8(2)3-4-16-13-10-14(18-6-17-13)20(7-19-10)15-12(23)11(22)9(5-21)24-15/h3,6-7,9,11-12,15,21-23H,4-5H2,1-2H3,(H,16,17,18)/t9-,11-,12-,15-/m1/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=CC=C6)C)C(=O)N(C4=O)C7=CC=C(C=C7)C8=NC9=CC=CC=C9O8
InChI: InChI=1S/C42H35N3O6/c1-22-19-25(20-23(2)36(22)46)35-28-17-18-29-34(30(28)21-31-39(48)45(41(50)42(31,35)3)26-9-5-4-6-10-26)40(49)44(38(29)47)27-15-13-24(14-16-27)37-43-32-11-7-8-12-33(32)51-37/h4-17,19-20,29-31,34-35,46H,18,21H2,1-3H3/t29-,30+,31-,34-,35-,42+/m0/s1
SMILES: C1C[C@H]2CN(C[C@H]2NC1)C3=C(C=C4C(=C3Cl)N(C=C(C4=O)C(=O)O)C5CC5)F.Cl
InChI: InChI=1S/C20H21ClFN3O3.ClH/c21-16-17-12(19(26)13(20(27)28)8-25(17)11-3-4-11)6-14(22)18(16)24-7-10-2-1-5-23-15(10)9-24;/h6,8,10-11,15,23H,1-5,7,9H2,(H,27,28);1H/t10-,15+;/m0./s1
SMILES: CC[C@H](CC[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CCC3=C2[C@@H]([C@H]4[C@@]5([C@@]3(CC[C@@H](C5)O)C)O4)O)C)C(C)C
InChI: InChI=1S/C29H48O3/c1-7-19(17(2)3)9-8-18(4)21-10-11-22-24-23(13-14-27(21,22)5)28(6)15-12-20(30)16-29(28)26(32-29)25(24)31/h17-22,25-26,30-31H,7-16H2,1-6H3/t18-,19-,20+,21-,22+,25+,26+,27-,28-,29+/m1/s1
SMILES: CC1=C(C(=O)C=C2C1=CC=C3[C@]2(CC[C@@]4([C@@]3(CC[C@@]5([C@H]4CC(=C)CC5)C(=O)OC)C)C)C)O
InChI: InChI=1S/C29H36O4/c1-17-9-10-29(25(32)33-6)14-13-27(4)22-8-7-19-18(2)24(31)21(30)16-20(19)26(22,3)11-12-28(27,5)23(29)15-17/h7-8,16,23,31H,1,9-15H2,2-6H3/t23-,26-,27+,28-,29-/m0/s1
SMILES: CC(C)(C)[Si](C1=CC=CC=C1)(C2=CC=CC=C2)OC[C@@H]3[C@@H]([C@@H]([C@H]([C@@H](O3)SC4=CC=CC=C4)OCC5=CC=CC=C5)OCC6=CC=CC=C6)OCC7=CC=CC=C7
InChI: InChI=1S/C49H52O5SSi/c1-49(2,3)56(42-30-18-8-19-31-42,43-32-20-9-21-33-43)53-37-44-45(50-34-38-22-10-4-11-23-38)46(51-35-39-24-12-5-13-25-39)47(52-36-40-26-14-6-15-27-40)48(54-44)55-41-28-16-7-17-29-41/h4-33,44-48H,34-37H2,1-3H3/t44-,45+,46+,47-,48+/m1/s1
SMILES: CCO[C@H]1[C@H]([C@H](C=C(O1)C(=O)NCCOC)C2=CC3=C(C=C2)OCO3)CCOCCOCCO
InChI: InChI=1S/C24H35NO9/c1-3-31-24-18(6-9-29-12-13-30-11-8-26)19(15-22(34-24)23(27)25-7-10-28-2)17-4-5-20-21(14-17)33-16-32-20/h4-5,14-15,18-19,24,26H,3,6-13,16H2,1-2H3,(H,25,27)/t18-,19+,24+/m0/s1
SMILES: CC(C)OC(=O)[C@H]1[C@@H](OC(O1)/C(=C/C2=CC=CC=C2)/C)C(=O)OC(C)C
InChI: InChI=1S/C20H26O6/c1-12(2)23-18(21)16-17(19(22)24-13(3)4)26-20(25-16)14(5)11-15-9-7-6-8-10-15/h6-13,16-17,20H,1-5H3/b14-11+/t16-,17-/m1/s1
SMILES: CC(C)[C@@H](C(=O)NC[C@H]1[C@H](O1)[C@H](CC2=CC=CC=C2)NC(=O)[C@H](C(C)C)NC(=O)OCC3=CC=NC=C3)NC(=O)OCC4=CC=NC=C4
InChI: InChI=1S/C35H44N6O7/c1-22(2)29(40-34(44)46-20-25-10-14-36-15-11-25)32(42)38-19-28-31(48-28)27(18-24-8-6-5-7-9-24)39-33(43)30(23(3)4)41-35(45)47-21-26-12-16-37-17-13-26/h5-17,22-23,27-31H,18-21H2,1-4H3,(H,38,42)(H,39,43)(H,40,44)(H,41,45)/t27-,28-,29-,30-,31+/m0/s1
SMILES: COC1=CC=C(C=C1)C(C2=CC=CC=C2)(C3=CC=C(C=C3)OC)N4[C@H]5CS[C@H]([C@H]5NC4=O)CCCCC(=O)NCCCCCC(=O)OC
InChI: InChI=1S/C38H47N3O6S/c1-45-30-21-17-28(18-22-30)38(27-12-6-4-7-13-27,29-19-23-31(46-2)24-20-29)41-32-26-48-33(36(32)40-37(41)44)14-9-10-15-34(42)39-25-11-5-8-16-35(43)47-3/h4,6-7,12-13,17-24,32-33,36H,5,8-11,14-16,25-26H2,1-3H3,(H,39,42)(H,40,44)/t32-,33-,36-/m0/s1
SMILES: CCO[C@@H]1[C@H]([C@@H](C=C(O1)C(=O)N2CCCCCCC2)C(C)C)CCOCCOCCO
InChI: InChI=1S/C24H43NO6/c1-4-30-24-20(10-14-28-16-17-29-15-13-26)21(19(2)3)18-22(31-24)23(27)25-11-8-6-5-7-9-12-25/h18-21,24,26H,4-17H2,1-3H3/t20-,21-,24-/m0/s1
SMILES: C[C@@H]1CCCC[C@@]12C(=O)N(C(=O)N2)CC3=NN=C(O3)C4=CC=CO4
InChI: InChI=1S/C16H18N4O4/c1-10-5-2-3-7-16(10)14(21)20(15(22)17-16)9-12-18-19-13(24-12)11-6-4-8-23-11/h4,6,8,10H,2-3,5,7,9H2,1H3,(H,17,22)/t10-,16+/m1/s1
SMILES: CC1=CC=CC=C1NC(=S)N(C)[C@@H]2C[C@H](CC[C@@H]2O)C=C
InChI: InChI=1S/C17H24N2OS/c1-4-13-9-10-16(20)15(11-13)19(3)17(21)18-14-8-6-5-7-12(14)2/h4-8,13,15-16,20H,1,9-11H2,2-3H3,(H,18,21)/t13-,15+,16-/m0/s1
SMILES: C1C[NH+]2CCC1C3=NN[C@@H]([C@@H]32)C4=CC(=C(C=C4)Cl)Cl
InChI: InChI=1S/C14H15Cl2N3/c15-10-2-1-9(7-11(10)16)13-14-12(17-18-13)8-3-5-19(14)6-4-8/h1-2,7-8,13-14,18H,3-6H2/p+1/t13-,14-/m1/s1
SMILES: CC(C)(C)[Si](C1=CC=CC=C1)(C2=CC=CC=C2)OC[C@@]34COC(=O)[C@@H]3C[C@H]([C@@H]4CO)C=O
InChI: InChI=1S/C26H32O5Si/c1-25(2,3)32(20-10-6-4-7-11-20,21-12-8-5-9-13-21)31-18-26-17-30-24(29)22(26)14-19(15-27)23(26)16-28/h4-13,15,19,22-23,28H,14,16-18H2,1-3H3/t19-,22-,23-,26-/m0/s1
SMILES: CC1(N([C@@H]([C@H](O1)C2=[N+](C=CS2)C)CO[Si](C3=CC=CC=C3)(C4=CC=CC=C4)C(C)(C)C)C(=O)OC(C)(C)C)C.C(F)(F)(F)S(=O)(=O)[O-]
InChI: InChI=1S/C31H43N2O4SSi.CHF3O3S/c1-29(2,3)37-28(34)33-25(26(36-31(33,7)8)27-32(9)20-21-38-27)22-35-39(30(4,5)6,23-16-12-10-13-17-23)24-18-14-11-15-19-24;2-1(3,4)8(5,6)7/h10-21,25-26H,22H2,1-9H3;(H,5,6,7)/q+1;/p-1/t25-,26+;/m1./s1
SMILES: C[C@]12CCCC[C@@H]1[C@H]2C(=O)N/N=C\C3=CC(=C(C=C3)OC)OC
InChI: InChI=1S/C18H24N2O3/c1-18-9-5-4-6-13(18)16(18)17(21)20-19-11-12-7-8-14(22-2)15(10-12)23-3/h7-8,10-11,13,16H,4-6,9H2,1-3H3,(H,20,21)/b19-11-/t13-,16+,18+/m1/s1
SMILES: CCOC(=O)[C@H]1C[C@@H](N([C@@H]1C2=CNC=C2C3=CC=CC=C3)C)C(=O)O
InChI: InChI=1S/C19H22N2O4/c1-3-25-19(24)13-9-16(18(22)23)21(2)17(13)15-11-20-10-14(15)12-7-5-4-6-8-12/h4-8,10-11,13,16-17,20H,3,9H2,1-2H3,(H,22,23)/t13-,16+,17-/m0/s1
SMILES: C[C@@]12CC3C4C(C1CC[C@@]2(/C=C/CO)O)CCC5=CC(=O)CCC45CC6=C3C=CC(=C6)C7=CN=CN=C7
InChI: InChI=1S/C32H36N2O3/c1-30-16-27-25-5-3-20(22-17-33-19-34-18-22)13-21(25)15-31-10-7-24(36)14-23(31)4-6-26(29(27)31)28(30)8-11-32(30,37)9-2-12-35/h2-3,5,9,13-14,17-19,26-29,35,37H,4,6-8,10-12,15-16H2,1H3/b9-2+/t26?,27?,28?,29?,30-,31?,32-/m1/s1
SMILES: CC[C@@H]1C[C@H]([C@@H](N([C@@H]1CO[Si](C2=CC=CC=C2)(C3=CC=CC=C3)C(C)(C)C)C(=O)OC)C=O)C=C
InChI: InChI=1S/C29H39NO4Si/c1-7-22-19-23(8-2)27(30(26(22)20-31)28(32)33-6)21-34-35(29(3,4)5,24-15-11-9-12-16-24)25-17-13-10-14-18-25/h7,9-18,20,22-23,26-27H,1,8,19,21H2,2-6H3/t22-,23-,26+,27-/m1/s1
SMILES: CC(C)(C)OC(=O)N1CC[C@H]([C@@H](C1)N2CCC3(CCCC4=CC=CC=C43)CC2)O
InChI: InChI=1S/C24H36N2O3/c1-23(2,3)29-22(28)26-14-10-21(27)20(17-26)25-15-12-24(13-16-25)11-6-8-18-7-4-5-9-19(18)24/h4-5,7,9,20-21,27H,6,8,10-17H2,1-3H3/t20-,21-/m1/s1
SMILES: CC[C@@H]1[C@H](CC[C@@]2(O1)C[C@@H]3C[C@H](O2)C/C=C(/[C@@H]([C@H](/C=C/C=C/4\CO[C@H]5[C@@]4([C@@H](C=C([C@H]5O)C)C(=O)O3)O)C)OCCC6=CC=C(C=C6)N)\C)C
InChI: InChI=1S/C40H55NO8/c1-6-34-24(2)16-18-39(49-34)22-32-21-31(48-39)15-10-26(4)36(45-19-17-28-11-13-30(41)14-12-28)25(3)8-7-9-29-23-46-37-35(42)27(5)20-33(38(43)47-32)40(29,37)44/h7-14,20,24-25,31-37,42,44H,6,15-19,21-23,41H2,1-5H3/b8-7+,26-10+,29-9+/t24-,25-,31+,32-,33-,34+,35+,36+,37+,39+,40+/m0/s1
SMILES: CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1NC(=O)C[C@@H](C(=O)OC2=C(C(=C(C(=C2F)F)F)F)F)NC(=O)OCC3C4=CC=CC=C4C5=CC=CC=C35)COC(=O)C)OC(=O)C)OC(=O)C
InChI: InChI=1S/C39H36F5N3O13/c1-16(48)45-33-36(58-19(4)51)34(57-18(3)50)26(15-55-17(2)49)59-37(33)47-27(52)13-25(38(53)60-35-31(43)29(41)28(40)30(42)32(35)44)46-39(54)56-14-24-22-11-7-5-9-20(22)21-10-6-8-12-23(21)24/h5-12,24-26,33-34,36-37H,13-15H2,1-4H3,(H,45,48)(H,46,54)(H,47,52)/t25-,26+,33+,34+,36+,37+/m0/s1
SMILES: C1CC23C4=CC=CC=C4C([C@@H]5C=C[C@@]2([C@H]1O)C6=CC=CC=C56)C7=CC=CC=C37
InChI: InChI=1S/C27H22O/c28-24-14-16-26-22-11-5-2-8-19(22)25(20-9-3-6-12-23(20)26)18-13-15-27(24,26)21-10-4-1-7-17(18)21/h1-13,15,18,24-25,28H,14,16H2/t18-,24+,25?,26?,27+/m1/s1
SMILES: CC(C)(C)[Si](C)(C)O[C@@H]1[C@H](CO[C@H]2[C@H]1O[C@@H](OC2)C3=CC=CC=C3)OS(=O)(=O)C(F)(F)F
InChI: InChI=1S/C20H29F3O7SSi/c1-19(2,3)32(4,5)30-17-15(29-31(24,25)20(21,22)23)12-26-14-11-27-18(28-16(14)17)13-9-7-6-8-10-13/h6-10,14-18H,11-12H2,1-5H3/t14-,15+,16-,17-,18-/m1/s1
SMILES: COC1=C(C(=CC(=C1)/C=C/C(=O)N2CC[C@H]3CCCC[C@H]3C2)Cl)OC
InChI: InChI=1S/C20H26ClNO3/c1-24-18-12-14(11-17(21)20(18)25-2)7-8-19(23)22-10-9-15-5-3-4-6-16(15)13-22/h7-8,11-12,15-16H,3-6,9-10,13H2,1-2H3/b8-7+/t15-,16+/m1/s1
SMILES: C[C@H]1C[C@H]2[C@@H]3CC[C@@H]4CC(=O)CC[C@@]4([C@]3([C@H](C[C@@]2([C@]1(C(=O)CCl)OC(=O)C)C)O)F)C
InChI: InChI=1S/C24H34ClFO5/c1-13-9-18-17-6-5-15-10-16(28)7-8-21(15,3)23(17,26)19(29)11-22(18,4)24(13,20(30)12-25)31-14(2)27/h13,15,17-19,29H,5-12H2,1-4H3/t13-,15+,17-,18-,19-,21-,22-,23-,24-/m0/s1
SMILES: C1[C@@H]([C@H]([C@@H]([C@]1(CO)O[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)O)O)CO
InChI: InChI=1S/C19H34O15/c20-2-6-1-19(5-23,16(30)9(6)24)34-18-14(29)12(27)15(8(4-22)32-18)33-17-13(28)11(26)10(25)7(3-21)31-17/h6-18,20-30H,1-5H2/t6-,7-,8-,9-,10+,11+,12-,13-,14-,15+,16+,17+,18-,19+/m1/s1
SMILES: C/C=C/1\[C@H]2C=C(C[C@@]1(C3=C([C@H]2C)NC(=O)C=C3)N)C
InChI: InChI=1S/C16H20N2O/c1-4-12-11-7-9(2)8-16(12,17)13-5-6-14(19)18-15(13)10(11)3/h4-7,10-11H,8,17H2,1-3H3,(H,18,19)/b12-4+/t10-,11-,16+/m0/s1
SMILES: C[C@H]1CC(=C[C@H]([C@@H]1[C@@H]2OC[C@@H](O2)CN3CCCC3)C)C
InChI: InChI=1S/C17H29NO2/c1-12-8-13(2)16(14(3)9-12)17-19-11-15(20-17)10-18-6-4-5-7-18/h8,13-17H,4-7,9-11H2,1-3H3/t13-,14+,15+,16+,17-/m1/s1
SMILES: C[C@H]1CCC[C@H]2[C@H](C[C@H](OC(=O)/C=C/C(C(=O)[C@@H]([C@H]1O)C)(C)C)/C(=C/C3=CSC(=N3)C)/C)CO2
InChI: InChI=1S/C27H39NO5S/c1-16-8-7-9-22-20(14-32-22)13-23(17(2)12-21-15-34-19(4)28-21)33-24(29)10-11-27(5,6)26(31)18(3)25(16)30/h10-12,15-16,18,20,22-23,25,30H,7-9,13-14H2,1-6H3/b11-10+,17-12+/t16-,18+,20+,22-,23-,25-/m0/s1
SMILES: C[C@H]1CCC/C=C\C[C@H](OC(=O)C[C@@H]([C@H](C(=O)[C@@H]([C@H]1O)C)C)O)/C(=C/C2=CSC(=N2)C)/C
InChI: InChI=1S/C25H37NO5S/c1-15-10-8-6-7-9-11-22(16(2)12-20-14-32-19(5)26-20)31-23(28)13-21(27)17(3)25(30)18(4)24(15)29/h7,9,12,14-15,17-18,21-22,24,27,29H,6,8,10-11,13H2,1-5H3/b9-7-,16-12+/t15-,17+,18+,21-,22-,24-/m0/s1
SMILES: C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@@H]([C@H]2CCC(=O)OC)[C@]3(C[C@H](OO3)CS(=O)(=O)C4=CC=CC=C4)C)C
InChI: InChI=1S/C33H52O6S/c1-23(2)11-10-12-24(3)28-16-17-29-27(15-18-31(34)37-6)30(19-20-32(28,29)4)33(5)21-25(38-39-33)22-40(35,36)26-13-8-7-9-14-26/h7-9,13-14,23-25,27-30H,10-12,15-22H2,1-6H3/t24-,25+,27+,28-,29+,30+,32-,33-/m1/s1
SMILES: C1[C@H]([C@@H]([C@@H](S1)CCCCC(=O)[O-])[NH3+])[NH3+]
InChI: InChI=1S/C9H18N2O2S/c10-6-5-14-7(9(6)11)3-1-2-4-8(12)13/h6-7,9H,1-5,10-11H2,(H,12,13)/p+1/t6-,7+,9+/m1/s1
SMILES: C1[C@H]([C@H](OC2=C1C(=CC(=C2[C@@H]3[C@H]([C@@H](OC4=C3C=CC(=C4)O)C5=CC=C(C=C5)O)O)O)O)C6=CC(=C(C=C6)O)O)O
InChI: InChI=1S/C30H26O10/c31-15-4-1-13(2-5-15)29-27(38)25(17-7-6-16(32)10-24(17)39-29)26-22(36)12-20(34)18-11-23(37)28(40-30(18)26)14-3-8-19(33)21(35)9-14/h1-10,12,23,25,27-29,31-38H,11H2/t23-,25-,27-,28-,29+/m1/s1
SMILES: CC1=NN([C@]2([C@@H]1[C@H]3[C@@H](C2)C3(C)C)O)C(=S)NC4=CC=C(C=C4)F
InChI: InChI=1S/C17H20FN3OS/c1-9-13-14-12(16(14,2)3)8-17(13,22)21(20-9)15(23)19-11-6-4-10(18)5-7-11/h4-7,12-14,22H,8H2,1-3H3,(H,19,23)/t12-,13+,14-,17+/m1/s1
SMILES: CN1CCC2=C([C@@H]1C[C@H]3C[C@H]4C5=C(CCN4C[C@@H]3C=C)C6=C(N5)C(=C(C=C6)O)C7CCCN7C)NC8=CC=CC=C28
InChI: InChI=1S/C35H43N5O/c1-4-21-20-40-17-14-26-24-11-12-31(41)32(28-10-7-15-38(28)2)35(24)37-34(26)30(40)19-22(21)18-29-33-25(13-16-39(29)3)23-8-5-6-9-27(23)36-33/h4-6,8-9,11-12,21-22,28-30,36-37,41H,1,7,10,13-20H2,2-3H3/t21-,22-,28?,29-,30-/m0/s1
SMILES: CSC1=CC=CC(=C1)NC(=O)CN2[C@@H]3[C@@H](C(=O)N(C3=O)C4=CC(=CC=C4)Cl)N=N2
InChI: InChI=1S/C19H16ClN5O3S/c1-29-14-7-3-5-12(9-14)21-15(26)10-24-17-16(22-23-24)18(27)25(19(17)28)13-6-2-4-11(20)8-13/h2-9,16-17H,10H2,1H3,(H,21,26)/t16-,17+/m0/s1
SMILES: C[C@@H]1CC[C@@H]2[C@@H]1CC3(C4C[C@]2([C@]3(C(=C4)C(C)C)C(=O)O)C=O)CO[C@H]5C[C@H]6[C@@H]([C@H](O5)C)OC(O6)C
InChI: InChI=1S/C28H40O7/c1-14(2)21-8-18-10-26(12-29)20-7-6-15(3)19(20)11-27(18,28(21,26)25(30)31)13-32-23-9-22-24(16(4)33-23)35-17(5)34-22/h8,12,14-20,22-24H,6-7,9-11,13H2,1-5H3,(H,30,31)/t15-,16-,17?,18?,19-,20-,22+,23-,24-,26+,27?,28+/m1/s1
SMILES: C1CN(CCN1[C@@H]2CN(C[C@H]2O)C3=NC=C(C(=N3)N)F)C(=O)C4=CC=C(C=C4)Cl
InChI: InChI=1S/C19H22ClFN6O2/c20-13-3-1-12(2-4-13)18(29)26-7-5-25(6-8-26)15-10-27(11-16(15)28)19-23-9-14(21)17(22)24-19/h1-4,9,15-16,28H,5-8,10-11H2,(H2,22,23,24)/t15-,16-/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=C4CNC(=O)C5=C(C(=C(C(=C5F)F)F)F)F)CSC6=NN=NN6C7=CC=CC=C7
InChI: InChI=1S/C40H32F5N5O4S/c1-22-30(21-55-40-47-48-49-50(40)28-8-3-2-4-9-28)53-39(54-37(22)25-13-11-23(20-51)12-14-25)26-17-15-24(16-18-26)29-10-6-5-7-27(29)19-46-38(52)31-32(41)34(43)36(45)35(44)33(31)42/h2-18,22,30,37,39,51H,19-21H2,1H3,(H,46,52)/t22-,30+,37+,39+/m0/s1
SMILES: CCCN(CCC)S(=O)(=O)C1=CC=C(C=C1)C(=O)N[C@H]2CCCC[C@H]2C(=O)N[C@@H](CC(C)C)C(=O)CN3CCCC4=CC=CC=C4C3
InChI: InChI=1S/C37H54N4O5S/c1-5-21-41(22-6-2)47(45,46)31-19-17-29(18-20-31)36(43)38-33-16-10-9-15-32(33)37(44)39-34(24-27(3)4)35(42)26-40-23-11-14-28-12-7-8-13-30(28)25-40/h7-8,12-13,17-20,27,32-34H,5-6,9-11,14-16,21-26H2,1-4H3,(H,38,43)(H,39,44)/t32-,33+,34+/m1/s1
SMILES: C[C@@H]1CCCC[C@H]1NC(=O)C(=O)NC2=C3CSCC3=NN2C(C)(C)C
InChI: InChI=1S/C18H28N4O2S/c1-11-7-5-6-8-13(11)19-16(23)17(24)20-15-12-9-25-10-14(12)21-22(15)18(2,3)4/h11,13H,5-10H2,1-4H3,(H,19,23)(H,20,24)/t11-,13-/m1/s1
SMILES: CC1=C2C=C[C@H]3[C@@]4(C[C@H]([C@@H]([C@]4(CC(=O)[C@]3(C2=CC(=C1O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C)C)C(=O)C)O)C
InChI: InChI=1S/C29H38O10/c1-12-14-6-7-19-27(3)9-16(32)21(13(2)31)28(27,4)10-20(33)29(19,5)15(14)8-17(22(12)34)38-26-25(37)24(36)23(35)18(11-30)39-26/h6-8,16,18-19,21,23-26,30,32,34-37H,9-11H2,1-5H3/t16-,18-,19+,21+,23-,24+,25-,26-,27+,28-,29+/m1/s1
SMILES: CC(C)C(C(=O)O)O[C@@H]1C[C@H]([C@@H]([C@H](O1)COCC2=CC=CC=C2)OCC3=CC=CC=C3)OCC4=CC=CC=C4
InChI: InChI=1S/C32H38O7/c1-23(2)30(32(33)34)39-29-18-27(36-20-25-14-8-4-9-15-25)31(37-21-26-16-10-5-11-17-26)28(38-29)22-35-19-24-12-6-3-7-13-24/h3-17,23,27-31H,18-22H2,1-2H3,(H,33,34)/t27-,28-,29-,30?,31+/m1/s1
SMILES: CC[C@H](C)N1C(=O)C2=CC=CC=C2N=C1S[C@H]3CS(=O)(=O)C[C@@H]3O
InChI: InChI=1S/C16H20N2O4S2/c1-3-10(2)18-15(20)11-6-4-5-7-12(11)17-16(18)23-14-9-24(21,22)8-13(14)19/h4-7,10,13-14,19H,3,8-9H2,1-2H3/t10-,13-,14-/m0/s1
SMILES: C[C@@H]1CC[C@H](N([C@H]1CO)C(=O)OCC2=CC=CC=C2)C3=COC=C3
InChI: InChI=1S/C19H23NO4/c1-14-7-8-17(16-9-10-23-13-16)20(18(14)11-21)19(22)24-12-15-5-3-2-4-6-15/h2-6,9-10,13-14,17-18,21H,7-8,11-12H2,1H3/t14-,17+,18+/m1/s1
SMILES: COC(=O)[C@@H]1[C@@H](NC(=O)NC1=C)C2=CC(=CC=C2)C(F)(F)F
InChI: InChI=1S/C14H13F3N2O3/c1-7-10(12(20)22-2)11(19-13(21)18-7)8-4-3-5-9(6-8)14(15,16)17/h3-6,10-11H,1H2,2H3,(H2,18,19,21)/t10-,11-/m0/s1
SMILES: COC1=CC(=C(C=C1)[C@H]2CCC[NH+]2CN3C(=O)[C@@H]4CCCC[C@@H]4C3=O)OC
InChI: InChI=1S/C21H28N2O4/c1-26-14-9-10-17(19(12-14)27-2)18-8-5-11-22(18)13-23-20(24)15-6-3-4-7-16(15)21(23)25/h9-10,12,15-16,18H,3-8,11,13H2,1-2H3/p+1/t15-,16+,18-/m1/s1
SMILES: CCOC(=O)N1CC=C2[C@@H](C1)[C@@H]([C@H](C(=N)C2(C#N)C#N)C#N)C3=CC(=CC=C3)F
InChI: InChI=1S/C21H18FN5O2/c1-2-29-20(28)27-7-6-17-16(10-27)18(13-4-3-5-14(22)8-13)15(9-23)19(26)21(17,11-24)12-25/h3-6,8,15-16,18,26H,2,7,10H2,1H3/t15-,16-,18-/m1/s1
SMILES: C1=CC=C2C(=C1)C(=O)C3(C2=O)[C@H]4[C@H]([C@@H](O3)C5=CC(=CC=C5)Br)C(=O)N(C4=O)C6=CC(=C(C=C6)Cl)Cl
InChI: InChI=1S/C26H14BrCl2NO5/c27-13-5-3-4-12(10-13)21-19-20(25(34)30(24(19)33)14-8-9-17(28)18(29)11-14)26(35-21)22(31)15-6-1-2-7-16(15)23(26)32/h1-11,19-21H/t19-,20+,21+/m1/s1
SMILES: CCN(CC)CC.CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)CP(=O)(O)OP(=O)(C(P(=O)(O)O)(Cl)Cl)O)N=[N+]=[N-]
InChI: InChI=1S/C11H16Cl2N5O11P3.C6H15N/c1-5-3-18(10(20)15-9(5)19)8-2-6(16-17-14)7(28-8)4-30(21,22)29-32(26,27)11(12,13)31(23,24)25;1-4-7(5-2)6-3/h3,6-8H,2,4H2,1H3,(H,21,22)(H,26,27)(H,15,19,20)(H2,23,24,25);4-6H2,1-3H3/t6-,7+,8+;/m0./s1
SMILES: CC(C)(C)C1=CC=C(C=C1)C(=O)NNC(=O)[C@@H]2[C@@H]3CC[C@@H](C3)[C@@H]2C(=O)[O-]
InChI: InChI=1S/C20H26N2O4/c1-20(2,3)14-8-6-11(7-9-14)17(23)21-22-18(24)15-12-4-5-13(10-12)16(15)19(25)26/h6-9,12-13,15-16H,4-5,10H2,1-3H3,(H,21,23)(H,22,24)(H,25,26)/p-1/t12-,13+,15-,16+/m1/s1
SMILES: CCOC1=CC(=CC(=C1)C(C)(C)C#N)C2=N[C@H]([C@H](N2C(=O)N3CCN(CC3)CC(=O)N4CCOCC4)C5=CC=C(C=C5)Cl)C6=CC=C(C=C6)Cl
InChI: InChI=1S/C38H42Cl2N6O4/c1-4-50-32-22-28(21-29(23-32)38(2,3)25-41)36-42-34(26-5-9-30(39)10-6-26)35(27-7-11-31(40)12-8-27)46(36)37(48)45-15-13-43(14-16-45)24-33(47)44-17-19-49-20-18-44/h5-12,21-23,34-35H,4,13-20,24H2,1-3H3/t34-,35+/m0/s1
SMILES: CC1([C@@H](N2[C@H](S1=O)[C@@H](C2=O)N3C(=O)C4=CC=CC=C4C3=O)C(=O)OC(C5=CC=CC=C5)C6=CC=CC=C6)C
InChI: InChI=1S/C29H24N2O6S/c1-29(2)23(28(35)37-22(17-11-5-3-6-12-17)18-13-7-4-8-14-18)31-26(34)21(27(31)38(29)36)30-24(32)19-15-9-10-16-20(19)25(30)33/h3-16,21-23,27H,1-2H3/t21-,23+,27-,38?/m1/s1
SMILES: C=C1[C@@H]([C@H]1C(=O)NC2=CC=CC3=CC=CC=C32)C(=O)NC4=CC=CC5=CC=CC=C54
InChI: InChI=1S/C26H20N2O2/c1-16-23(25(29)27-21-14-6-10-17-8-2-4-12-19(17)21)24(16)26(30)28-22-15-7-11-18-9-3-5-13-20(18)22/h2-15,23-24H,1H2,(H,27,29)(H,28,30)/t23-,24-/m0/s1
SMILES: CCOP(=O)(OCC)OC1=CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)C=C[C@]34C)C
InChI: InChI=1S/C23H33O5P/c1-5-26-29(25,27-6-2)28-21-10-9-19-18-8-7-16-15-17(24)11-13-22(16,3)20(18)12-14-23(19,21)4/h10-11,13,15,18-20H,5-9,12,14H2,1-4H3/t18-,19-,20-,22-,23-/m0/s1
SMILES: CC(C)(C)[Si]1(OC[C@@H]2[C@H](O1)[C@@H]([C@H]([C@@H](O2)SC3=CC=CC=C3)OCC4=CC=CC=C4)OCC5=CC=CC=C5)C(C)(C)C
InChI: InChI=1S/C34H44O5SSi/c1-33(2,3)41(34(4,5)6)37-24-28-29(39-41)30(35-22-25-16-10-7-11-17-25)31(36-23-26-18-12-8-13-19-26)32(38-28)40-27-20-14-9-15-21-27/h7-21,28-32H,22-24H2,1-6H3/t28-,29+,30+,31-,32+/m1/s1
SMILES: C[C@@]1(CC[C@H]2C(=CC[C@@H]3[C@@]2(C=C(C(=O)C3(C)C)O)C)C1)C(=O)CO
InChI: InChI=1S/C20H28O4/c1-18(2)15-6-5-12-9-19(3,16(23)11-21)8-7-13(12)20(15,4)10-14(22)17(18)24/h5,10,13,15,21-22H,6-9,11H2,1-4H3/t13-,15-,19-,20+/m0/s1
SMILES: C[C@@H]1CCCC[C@H]1NC(=O)[C@@H](C)OC(=O)C2=NN(C(=O)C3=CC=CC=C32)C
InChI: InChI=1S/C20H25N3O4/c1-12-8-4-7-11-16(12)21-18(24)13(2)27-20(26)17-14-9-5-6-10-15(14)19(25)23(3)22-17/h5-6,9-10,12-13,16H,4,7-8,11H2,1-3H3,(H,21,24)/t12-,13-,16-/m1/s1
SMILES: CCC(CC)(COCC(C)(C)[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)O
InChI: InChI=1S/C29H48O4/c1-7-29(32,8-2)19-33-18-27(4,5)26-14-13-24-21(10-9-15-28(24,26)6)11-12-22-16-23(30)17-25(31)20(22)3/h11-12,23-26,30-32H,3,7-10,13-19H2,1-2,4-6H3/b21-11+,22-12-/t23-,24+,25+,26-,28+/m1/s1
SMILES: CC[C@@H](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)OC(=O)C5=CN=CC=C5)C)C)CC(C)C
InChI: InChI=1S/C35H53NO2/c1-7-25(19-23(2)3)20-24(4)30-12-13-31-29-11-10-27-21-28(38-33(37)26-9-8-18-36-22-26)14-16-34(27,5)32(29)15-17-35(30,31)6/h8-10,18,22-25,28-32H,7,11-17,19-21H2,1-6H3/t24-,25+,28-,29+,30-,31-,32+,34-,35+/m0/s1
SMILES: C[C@@H]1[C@H]([C@H](C[C@@H](O1)O[C@H]2CC[C@@]3(C4CC[C@@]5([C@H](CC[C@@]5(C4CC[C@@]3(C2)O)O)C6=CC(=O)OC6)C)C)OC)O
InChI: InChI=1S/C30H46O8/c1-17-26(32)23(35-4)14-25(37-17)38-19-5-9-27(2)21-6-10-28(3)20(18-13-24(31)36-16-18)8-12-30(28,34)22(21)7-11-29(27,33)15-19/h13,17,19-23,25-26,32-34H,5-12,14-16H2,1-4H3/t17-,19+,20-,21?,22?,23+,25+,26-,27-,28-,29+,30+/m1/s1
SMILES: CCC[C@H]1[C@@H]2C[NH+](CC=C2[C@H](C(=N)C1(C#N)C#N)C#N)C(C)C
InChI: InChI=1S/C18H23N5/c1-4-5-16-15-9-23(12(2)3)7-6-13(15)14(8-19)17(22)18(16,10-20)11-21/h6,12,14-16,22H,4-5,7,9H2,1-3H3/p+1/t14-,15-,16+/m1/s1
SMILES: C[C@@H]1C[C@@H]1C2=CC=C(O2)/C=N\NC(=S)NC3=CC=CC=C3F
InChI: InChI=1S/C16H16FN3OS/c1-10-8-12(10)15-7-6-11(21-15)9-18-20-16(22)19-14-5-3-2-4-13(14)17/h2-7,9-10,12H,8H2,1H3,(H2,19,20,22)/b18-9-/t10-,12+/m1/s1
SMILES: COC1=CC(=CC2=C1O[C@@H]([C@H]2CO)C3=CC(=C(C=C3)O)OC)C[C@@H]4[C@H](COC4=O)[C@H](C5=CC(=C(C=C5)O)OC)O
InChI: InChI=1S/C30H32O10/c1-36-24-11-16(4-6-22(24)32)27(34)21-14-39-30(35)19(21)9-15-8-18-20(13-31)28(40-29(18)26(10-15)38-3)17-5-7-23(33)25(12-17)37-2/h4-8,10-12,19-21,27-28,31-34H,9,13-14H2,1-3H3/t19-,20+,21+,27+,28-/m1/s1
SMILES: CCOC1=CC=C(C=C1)[C@@]2([C@@H]([N+]3=C(N2C4=CC=C(C=C4)Br)CCCCC3)C)O
InChI: InChI=1S/C23H28BrN2O2/c1-3-28-21-14-8-18(9-15-21)23(27)17(2)25-16-6-4-5-7-22(25)26(23)20-12-10-19(24)11-13-20/h8-15,17,27H,3-7,16H2,1-2H3/q+1/t17-,23+/m0/s1
SMILES: CC(=O)N1C[C@@H]([C@H]([C@@H]1[C@@H](COCC2=CC=C(C=C2)OC)O)OC(=O)C3=CC=CC=C3)OC(=O)C4=CC=CC=C4
InChI: InChI=1S/C30H31NO8/c1-20(32)31-17-26(38-29(34)22-9-5-3-6-10-22)28(39-30(35)23-11-7-4-8-12-23)27(31)25(33)19-37-18-21-13-15-24(36-2)16-14-21/h3-16,25-28,33H,17-19H2,1-2H3/t25-,26+,27+,28-/m1/s1
SMILES: CC(=O)OC[C@@H]1[C@@H]([C@@H]([C@H]([C@@]2(O1)C=C[C@](CO2)(COCC3=CC(=C(C=C3)OC)OC)NC(=O)OC(C)(C)C)N=[N+]=[N-])OC(=O)C)OC(=O)C
InChI: InChI=1S/C31H42N4O13/c1-18(36)43-15-24-25(45-19(2)37)26(46-20(3)38)27(34-35-32)31(47-24)12-11-30(17-44-31,33-28(39)48-29(4,5)6)16-42-14-21-9-10-22(40-7)23(13-21)41-8/h9-13,24-27H,14-17H2,1-8H3,(H,33,39)/t24-,25+,26+,27-,30-,31+/m1/s1
SMILES: CCCCCCC(C(CCC[14CH2]O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)COC(=O)C)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)OC(=O)C)OC(=O)C)Br)Br
InChI: InChI=1S/C38H58Br2O18/c1-9-10-11-12-15-27(39)28(40)16-13-14-17-48-37-35(54-25(7)46)34(53-24(6)45)32(30(56-37)19-50-21(3)42)58-38-36(55-26(8)47)33(52-23(5)44)31(51-22(4)43)29(57-38)18-49-20(2)41/h27-38H,9-19H2,1-8H3/t27?,28?,29-,30-,31-,32-,33+,34+,35-,36-,37-,38-/m1/s1/i17+2
SMILES: C1=C(C=C(C(=C1O)O)O)[C@@H]2[C@@H]([C@H](C3=C(C=C(C=C3O2)O)O)C4=C5C(=C(C=C4O)O)[C@@H]([C@H]([C@H](O5)C6=CC(=C(C(=C6)O)O)O)OC(=O)C7=CC(=C(C(=C7)O)O)O)SCCO)OC(=O)C8=CC(=C(C(=C8)O)O)O
InChI: InChI=1S/C46H38O23S/c47-1-2-70-44-33-21(51)13-20(50)32(41(33)67-40(15-5-24(54)36(61)25(55)6-15)43(44)69-46(65)17-9-28(58)38(63)29(59)10-17)34-31-19(49)11-18(48)12-30(31)66-39(14-3-22(52)35(60)23(53)4-14)42(34)68-45(64)16-7-26(56)37(62)27(57)8-16/h3-13,34,39-40,42-44,47-63H,1-2H2/t34-,39-,40-,42-,43+,44+/m1/s1
SMILES: CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COC(C3=CC=C(C=C3)OC)(C4=CC=C(C=C4)OC)C5=CC=CC(=C5)C(=O)NCCN6C=CN=C6)O
InChI: InChI=1S/C37H39N5O8/c1-24-21-42(36(46)40-34(24)44)33-20-31(43)32(50-33)22-49-37(26-7-11-29(47-2)12-8-26,27-9-13-30(48-3)14-10-27)28-6-4-5-25(19-28)35(45)39-16-18-41-17-15-38-23-41/h4-15,17,19,21,23,31-33,43H,16,18,20,22H2,1-3H3,(H,39,45)(H,40,44,46)/t31-,32+,33+/m0/s1
SMILES: C1C[C@H]2C[C@H]1C[C@@H]2CC(=O)OCC(=O)NC3=C(C=C(C=C3)Br)F
InChI: InChI=1S/C17H19BrFNO3/c18-13-3-4-15(14(19)8-13)20-16(21)9-23-17(22)7-12-6-10-1-2-11(12)5-10/h3-4,8,10-12H,1-2,5-7,9H2,(H,20,21)/t10-,11-,12+/m0/s1
SMILES: CC1=CC=C(C=C1)NC(=O)CN2C3=CC=CC=C3[C@@]4(C2=O)[C@H]5[C@@H]([C@@H](N4)CC(C)C)C(=O)N(C5=O)C6=CC=C(C=C6)OC
InChI: InChI=1S/C33H34N4O5/c1-19(2)17-25-28-29(31(40)37(30(28)39)22-13-15-23(42-4)16-14-22)33(35-25)24-7-5-6-8-26(24)36(32(33)41)18-27(38)34-21-11-9-20(3)10-12-21/h5-16,19,25,28-29,35H,17-18H2,1-4H3,(H,34,38)/t25-,28+,29-,33-/m0/s1
SMILES: C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)CCC4=C[C@H](CC[C@]34C)O
InChI: InChI=1S/C19H30O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h11,13-17,20-21H,3-10H2,1-2H3/t13-,14-,15-,16-,17-,18-,19-/m0/s1
SMILES: CCC(=C1[C@H]2C=C[C@H]1[C@H]3[C@@H]2C(=O)N(C3=O)C4=CC(=C(C=C4)C)Cl)C
InChI: InChI=1S/C20H20ClNO2/c1-4-10(2)16-13-7-8-14(16)18-17(13)19(23)22(20(18)24)12-6-5-11(3)15(21)9-12/h5-9,13-14,17-18H,4H2,1-3H3/t13-,14-,17-,18+/m1/s1
SMILES: CC1=CN(C(=O)N(C1=O)CCCCCC(=O)NC)[C@H]2[C@@H]([C@]3([C@H](O2)CO[Si](C)(C)C(C)(C)C)C(=CS(=O)(=O)O3)N)O[Si](C)(C)C(C)(C)C
InChI: InChI=1S/C31H56N4O9SSi2/c1-21-18-35(28(38)34(26(21)37)17-15-13-14-16-24(36)33-8)27-25(43-47(11,12)30(5,6)7)31(22(32)20-45(39,40)44-31)23(42-27)19-41-46(9,10)29(2,3)4/h18,20,23,25,27H,13-17,19,32H2,1-12H3,(H,33,36)/t23-,25+,27-,31-/m1/s1
SMILES: CCO[C@H]1C[C@H]2CC[C@@H]([C@]3([C@]2([C@H](O1)CCC3)C)O)[Se]C4=CC=CC=C4
InChI: InChI=1S/C21H30O3Se/c1-3-23-19-14-15-11-12-18(25-16-8-5-4-6-9-16)21(22)13-7-10-17(24-19)20(15,21)2/h4-6,8-9,15,17-19,22H,3,7,10-14H2,1-2H3/t15-,17-,18+,19-,20-,21-/m1/s1
SMILES: CC1=C(C=CC(=C1)Cl)O[C@H]2[C@H](N(C2=O)C3=CC(=CC=C3)[N+](=O)[O-])C4=CC=CC=C4Cl
InChI: InChI=1S/C22H16Cl2N2O4/c1-13-11-14(23)9-10-19(13)30-21-20(17-7-2-3-8-18(17)24)25(22(21)27)15-5-4-6-16(12-15)26(28)29/h2-12,20-21H,1H3/t20-,21+/m1/s1
SMILES: CC1=CC=C(C=C1)N2C(=O)[C@H]3[C@@H](C2=O)[C@H](N4[C@@H]3C5=CC=CC=C5C=N4)C(=O)C
InChI: InChI=1S/C22H19N3O3/c1-12-7-9-15(10-8-12)24-21(27)17-18(22(24)28)20-16-6-4-3-5-14(16)11-23-25(20)19(17)13(2)26/h3-11,17-20H,1-2H3/t17-,18+,19-,20-/m1/s1