EdisonScientific/glyph-datasets huggingface dataset:
SMILES: C[C@]12CC3=C(C=C1CCC[C@@]24CN(C(=O)O4)CCC=O)N(N=C3)C5=CC=C(C=C5)F
InChI: InChI=1S/C23H24FN3O3/c1-22-13-16-14-25-27(19-7-5-18(24)6-8-19)20(16)12-17(22)4-2-9-23(22)15-26(10-3-11-28)21(29)30-23/h5-8,11-12,14H,2-4,9-10,13,15H2,1H3/t22-,23+/m0/s1
SMILES: CC(C)(C)[Si](C)(C)O[C@H]1C[C@@H]2[C@H](C[C@@H]3[C@@H](O2)CCCO3)O[C@@H]1C[C@]4([C@@H](O4)CO[Si](C5=CC=CC=C5)(C6=CC=CC=C6)C(C)(C)C)S(=O)(=O)C7=CC=CC=C7
InChI: InChI=1S/C43H60O8SSi2/c1-41(2,3)53(7,8)51-38-28-37-36(27-35-34(48-37)25-18-26-46-35)49-39(38)29-43(52(44,45)31-19-12-9-13-20-31)40(50-43)30-47-54(42(4,5)6,32-21-14-10-15-22-32)33-23-16-11-17-24-33/h9-17,19-24,34-40H,18,25-30H2,1-8H3/t34-,35+,36-,37+,38-,39+,40-,43+/m0/s1
SMILES: CC[C@@H]1[C@@]2([C@@H]([C@H](C(=O)[C@@H](C[C@@]([C@@H]([C@H](C(=O)[C@H](C(=O)O1)C)C)O[C@H]3[C@@H]([C@H](C[C@H](O3)C)N(C)C)O)(C)OC)C)C)OP(O2)OCC)C
InChI: InChI=1S/C32H56NO11P/c1-13-23-32(9)28(43-45(44-32)39-14-2)19(5)24(34)17(3)16-31(8,38-12)27(20(6)25(35)21(7)29(37)41-23)42-30-26(36)22(33(10)11)15-18(4)40-30/h17-23,26-28,30,36H,13-16H2,1-12H3/t17-,18-,19+,20+,21-,22+,23-,26-,27-,28-,30+,31-,32-,45?/m1/s1
SMILES: C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@@H]4[C@@]3(CCC(=O)[C@H]4CC5=CC=C(C=C5)OC)C)C
InChI: InChI=1S/C35H54O2/c1-23(2)8-7-9-24(3)29-16-17-30-27-14-15-31-28(22-25-10-12-26(37-6)13-11-25)33(36)19-21-35(31,5)32(27)18-20-34(29,30)4/h10-13,23-24,27-32H,7-9,14-22H2,1-6H3/t24-,27+,28+,29-,30+,31+,32+,34-,35+/m1/s1
SMILES: CC[C@@H]1[C@@]([C@@H]([C@H](N(C[C@@H](C[C@@]([C@@H]([C@H]([C@@H]([C@H](C(=O)O1)C)O)C)O[C@@H]2[C@H]([C@@H](C[C@@H](O2)C)C)O)(C)O)C)CCCN(C)C(=O)NC(C)C)C)O)(C)O
InChI: InChI=1S/C36H69N3O10/c1-13-27-36(11,46)30(42)26(9)39(16-14-15-38(12)34(44)37-20(2)3)19-21(4)18-35(10,45)31(24(7)29(41)25(8)32(43)48-27)49-33-28(40)22(5)17-23(6)47-33/h20-31,33,40-42,45-46H,13-19H2,1-12H3,(H,37,44)/t21-,22-,23+,24+,25-,26-,27-,28+,29+,30-,31-,33-,35-,36-/m1/s1
SMILES: C=CC1=CC[C@H]2C(=O)N(C(=O)[C@]2([C@H]1C3=C(C=C(C=C3)OCC4=CC=CC=C4)O)C5=CC=CC=C5)C6=CC(=CC=C6)Cl
InChI: InChI=1S/C35H28ClNO4/c1-2-24-16-19-30-33(39)37(27-15-9-14-26(36)20-27)34(40)35(30,25-12-7-4-8-13-25)32(24)29-18-17-28(21-31(29)38)41-22-23-10-5-3-6-11-23/h2-18,20-21,30,32,38H,1,19,22H2/t30-,32+,35+/m0/s1
SMILES: CCC[C@]1([C@H]2[C@@H]([C@@H]([NH2+]1)C3=CC=C(C=C3)O)C(=O)N(C2=O)C)C(=O)OC
InChI: InChI=1S/C18H22N2O5/c1-4-9-18(17(24)25-3)13-12(15(22)20(2)16(13)23)14(19-18)10-5-7-11(21)8-6-10/h5-8,12-14,19,21H,4,9H2,1-3H3/p+1/t12-,13-,14-,18-/m0/s1
SMILES: CC1=C(C(=O)O[C@H](C1)[C@@](C)([C@@]2(C[C@@H]([C@@]3([C@@]2(CC[C@H]4[C@H]3C[C@H]([C@@]5([C@@]4(C(=O)C=CC5)C)O)O)C)O)O)O)O)C
InChI: InChI=1S/C28H40O9/c1-14-11-21(37-22(32)15(14)2)25(5,33)27(35)13-20(31)28(36)17-12-19(30)26(34)9-6-7-18(29)24(26,4)16(17)8-10-23(27,28)3/h6-7,16-17,19-21,30-31,33-36H,8-13H2,1-5H3/t16-,17+,19+,20-,21+,23+,24-,25-,26-,27-,28-/m0/s1
SMILES: CC(=O)O[C@H]1[C@H]2C(=CC[C@@H]3[C@@]2(CC[C@H]4C3=CC[C@@H]5[C@@]4(CCCC5(C)C)C)C)CO1
InChI: InChI=1S/C26H38O3/c1-16(27)29-23-22-17(15-28-23)7-9-19-18-8-10-21-24(2,3)12-6-13-25(21,4)20(18)11-14-26(19,22)5/h7-8,19-23H,6,9-15H2,1-5H3/t19-,20-,21-,22+,23-,25+,26-/m0/s1
SMILES: C1=CC=C2C(=C1)C=C[C@H]3N2[C@@H]([C@@H]([C@@]34C5=CC=CC=C5NC4=O)C(=O)C6=CC=CC=N6)C(=O)C7=CC=CS7
InChI: InChI=1S/C30H21N3O3S/c34-27(21-11-5-6-16-31-21)25-26(28(35)23-13-7-17-37-23)33-22-12-4-1-8-18(22)14-15-24(33)30(25)19-9-2-3-10-20(19)32-29(30)36/h1-17,24-26H,(H,32,36)/t24-,25-,26+,30-/m1/s1
SMILES: C[C@H]1CCCC[C@@H]1NC(=O)CN2C(=O)[C@@](NC2=O)(C)CC3=CC=CC=C3OC
InChI: InChI=1S/C21H29N3O4/c1-14-8-4-6-10-16(14)22-18(25)13-24-19(26)21(2,23-20(24)27)12-15-9-5-7-11-17(15)28-3/h5,7,9,11,14,16H,4,6,8,10,12-13H2,1-3H3,(H,22,25)(H,23,27)/t14-,16-,21+/m0/s1
SMILES: C[C@@H]1C(C(=O)C[C@@]1(C)C2=CC=C(C=C2)C)[Se]C3=CC=CC=C3
InChI: InChI=1S/C20H22OSe/c1-14-9-11-16(12-10-14)20(3)13-18(21)19(15(20)2)22-17-7-5-4-6-8-17/h4-12,15,19H,13H2,1-3H3/t15-,19?,20-/m1/s1
SMILES: C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=CC3=C(C=C2)NC=C3CCNC(=O)C)O)O)O
InChI: InChI=1S/C18H24N2O6/c1-9-15(22)16(23)17(24)18(25-9)26-12-3-4-14-13(7-12)11(8-20-14)5-6-19-10(2)21/h3-4,7-9,15-18,20,22-24H,5-6H2,1-2H3,(H,19,21)/t9-,15-,16+,17+,18-/m0/s1
SMILES: C[C@]12CC[C@H](CC1C[C@H](C3[C@@H]2C[C@@H]([C@]4([C@H]3CC[C@@H]4O)C)OCCCN)OCCCN)OCCCN
InChI: InChI=1S/C28H53N3O4/c1-27-9-8-20(33-13-3-10-29)16-19(27)17-23(34-14-4-11-30)26-21-6-7-24(32)28(21,2)25(18-22(26)27)35-15-5-12-31/h19-26,32H,3-18,29-31H2,1-2H3/t19?,20-,21+,22+,23-,24+,25+,26?,27+,28+/m1/s1
SMILES: C[C@H]1CCC[C@@H]([C@@H]1C)N2C(=O)C3=CC=CC=C3N=C2SCC(=O)NC(=O)NC
InChI: InChI=1S/C20H26N4O3S/c1-12-7-6-10-16(13(12)2)24-18(26)14-8-4-5-9-15(14)22-20(24)28-11-17(25)23-19(27)21-3/h4-5,8-9,12-13,16H,6-7,10-11H2,1-3H3,(H2,21,23,25,27)/t12-,13+,16-/m0/s1
SMILES: C[C@H]([C@H]1[C@@H](O1)C[C@H]2CO[C@H]([C@@H]([C@@H]2O[Si](C)(C)C)O[Si](C)(C)C)CC(=O)O/N=C(\C3=CC=CC=C3)/N)[C@H](C)O[Si](C)(C)C
InChI: InChI=1S/C30H54N2O7Si3/c1-20(21(2)37-40(3,4)5)27-25(35-27)17-23-19-34-24(29(39-42(9,10)11)28(23)38-41(6,7)8)18-26(33)36-32-30(31)22-15-13-12-14-16-22/h12-16,20-21,23-25,27-29H,17-19H2,1-11H3,(H2,31,32)/t20-,21-,23-,24-,25-,27-,28+,29-/m0/s1
SMILES: COC1=CC=C(C=C1)N2C[C@]34C=C[C@H](O3)[C@H]([C@@H]4C2=O)C(=O)O
InChI: InChI=1S/C16H15NO5/c1-21-10-4-2-9(3-5-10)17-8-16-7-6-11(22-16)12(15(19)20)13(16)14(17)18/h2-7,11-13H,8H2,1H3,(H,19,20)/t11-,12+,13+,16-/m0/s1
SMILES: CC[C@H](C)C(=O)O[C@@H]1CC[C@@]([C@]2([C@H]1[C@@]([C@@H](C[C@@H]2O)C)(C)C[C@@H](C3=CC(=O)OC3)O)COC(=O)C)(COC(=O)C)O
InChI: InChI=1S/C29H44O11/c1-7-16(2)26(35)40-22-8-9-28(36,14-38-18(4)30)29(15-39-19(5)31)23(33)10-17(3)27(6,25(22)29)12-21(32)20-11-24(34)37-13-20/h11,16-17,21-23,25,32-33,36H,7-10,12-15H2,1-6H3/t16-,17+,21-,22+,23-,25+,27-,28-,29+/m0/s1
SMILES: CCC1=C2C(=CC=C1)[C@@]3([C@H]4[C@@H]([C@@H](N3)[C@@H](C)O)C(=O)N(C4=O)CCCOC)C(=O)N2
InChI: InChI=1S/C21H27N3O5/c1-4-12-7-5-8-13-17(12)22-20(28)21(13)15-14(16(23-21)11(2)25)18(26)24(19(15)27)9-6-10-29-3/h5,7-8,11,14-16,23,25H,4,6,9-10H2,1-3H3,(H,22,28)/t11-,14+,15+,16+,21-/m1/s1
SMILES: CCCCCCCCCCCCCCCCS[C@H]1CC(=NOC)C2=C[C@@H]([C@H]([C@H]3[C@@H]2[C@@]1(OC4=C3C=C(C=C4)OC5=CC=CC(=C5)[N+](=O)[O-])OCC=C)CCCCO)CCCCO
InChI: InChI=1S/C50H74N2O8S/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-22-33-61-47-37-45(51-57-3)43-34-38(24-18-20-30-53)42(27-19-21-31-54)48-44-36-41(59-40-26-23-25-39(35-40)52(55)56)28-29-46(44)60-50(47,49(43)48)58-32-5-2/h5,23,25-26,28-29,34-36,38,42,47-49,53-54H,2,4,6-22,24,27,30-33,37H2,1,3H3/t38-,42+,47-,48+,49+,50+/m0/s1
SMILES: CC(=O)OC[C@@H]1[C@H]([C@@H](C(=O)[C@H](O1)CC2[C@@H]([C@@H]3[C@H](O2)OC(O3)(C)C)OC(=O)C)OC(=O)C)OCOC
InChI: InChI=1S/C22H32O13/c1-10(23)28-8-15-17(29-9-27-6)19(31-12(3)25)16(26)13(32-15)7-14-18(30-11(2)24)20-21(33-14)35-22(4,5)34-20/h13-15,17-21H,7-9H2,1-6H3/t13-,14?,15-,17-,18+,19-,20-,21-/m1/s1
SMILES: CN(C)C(=O)CN1CCN(CC1)C2=CC=CC3=NC(=CN32)CN4CCC[C@@H]5[C@H]4C6=C(CC5)C=CC=N6
InChI: InChI=1S/C28H37N7O/c1-31(2)26(36)20-32-14-16-33(17-15-32)25-9-3-8-24-30-23(19-35(24)25)18-34-13-5-7-22-11-10-21-6-4-12-29-27(21)28(22)34/h3-4,6,8-9,12,19,22,28H,5,7,10-11,13-18,20H2,1-2H3/t22-,28-/m0/s1
SMILES: CCCCOC(C)(C)/C=C/C([C@@](C)([C@H]1[C@@H](C[C@@]2([C@@]1(CC(=O)[C@@]3([C@H]2CCC4=C(C(=C(C=C43)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)C)C)C)C)O)O)O
InChI: InChI=1S/C39H60O12/c1-9-10-15-49-35(3,4)14-13-27(42)39(8,48)33-23(41)17-36(5)26-12-11-21-20(2)29(44)24(16-22(21)38(26,7)28(43)18-37(33,36)6)50-34-32(47)31(46)30(45)25(19-40)51-34/h13-14,16,23,25-27,30-34,40-42,44-48H,9-12,15,17-19H2,1-8H3/b14-13+/t23-,25-,26+,27?,30-,31+,32-,33+,34-,36+,37-,38+,39+/m1/s1
SMILES: CC(C)(C)NC(=O)C1=CC=CC=C1C[C@H](C[C@@H](CC2=CC=CC=C2)C(=O)N[C@@H]3[C@@H](CC4=CC=CC=C34)O)O
InChI: InChI=1S/C32H38N2O4/c1-32(2,3)34-31(38)27-16-10-8-13-22(27)18-25(35)19-24(17-21-11-5-4-6-12-21)30(37)33-29-26-15-9-7-14-23(26)20-28(29)36/h4-16,24-25,28-29,35-36H,17-20H2,1-3H3,(H,33,37)(H,34,38)/t24-,25-,28-,29+/m1/s1
SMILES: CC1=C(C=C(C=C1)N2C(=O)[C@@H]3C(=NN[C@]3(C2=O)C)C(=O)OC)C
InChI: InChI=1S/C16H17N3O4/c1-8-5-6-10(7-9(8)2)19-13(20)11-12(14(21)23-4)17-18-16(11,3)15(19)22/h5-7,11,18H,1-4H3/t11-,16+/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)CNC(=O)NC4=CC=C(C=C4)OC5=CC=CC=C5)CSC6=NN=NN6C
InChI: InChI=1S/C35H36N6O5S/c1-23-31(22-47-35-38-39-40-41(35)2)45-33(46-32(23)26-12-10-25(21-42)11-13-26)27-14-8-24(9-15-27)20-36-34(43)37-28-16-18-30(19-17-28)44-29-6-4-3-5-7-29/h3-19,23,31-33,42H,20-22H2,1-2H3,(H2,36,37,43)/t23-,31+,32+,33+/m1/s1
SMILES: CC1=C(SC(=C1C(=O)OCC(=O)N2CCC[C@@H]3[C@@H]2CCCC3)NC(=O)C)C
InChI: InChI=1S/C20H28N2O4S/c1-12-13(2)27-19(21-14(3)23)18(12)20(25)26-11-17(24)22-10-6-8-15-7-4-5-9-16(15)22/h15-16H,4-11H2,1-3H3,(H,21,23)/t15-,16+/m1/s1
SMILES: CCCCCCC(CCCCCCCCC[C@@H]1[C@@H]([C@](C(=O)O1)(COC(=O)C2=CC=CC=C2)NC(=O)C3=CC=CC=C3)OC(=O)C4=CC=CC=C4)OC(=O)C5=CC=CC=C5
InChI: InChI=1S/C49H57NO9/c1-2-3-4-22-33-41(57-46(53)39-29-18-12-19-30-39)34-23-8-6-5-7-9-24-35-42-43(59-47(54)40-31-20-13-21-32-40)49(48(55)58-42,50-44(51)37-25-14-10-15-26-37)36-56-45(52)38-27-16-11-17-28-38/h10-21,25-32,41-43H,2-9,22-24,33-36H2,1H3,(H,50,51)/t41?,42-,43+,49+/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)OC5=CC6=CC=CC=C6C=C5)OCC=C)CCCCO)CCCCO)C(=O)OCC
InChI: InChI=1S/C47H62N2O8/c1-7-24-49(45(52)53-9-3)42-31-40(48-57-46(4,5)6)38-29-34(18-12-14-25-50)37(19-13-15-26-51)43-39-30-36(55-35-21-20-32-16-10-11-17-33(32)28-35)22-23-41(39)56-47(42,44(38)43)54-27-8-2/h8,10-11,16-17,20-23,28-30,34,37,42-44,50-51H,2,7,9,12-15,18-19,24-27,31H2,1,3-6H3/t34-,37+,42-,43+,44+,47+/m0/s1
SMILES: CC1=CC=CN2C1=NC3=C(C2=O)C[C@@]4([C@H]5N3CCCCC5)C(=O)NC(=O)N(C4=O)C6CCCCC6
InChI: InChI=1S/C26H31N5O4/c1-16-9-8-14-30-20(16)27-21-18(22(30)32)15-26(19-12-6-3-7-13-29(19)21)23(33)28-25(35)31(24(26)34)17-10-4-2-5-11-17/h8-9,14,17,19H,2-7,10-13,15H2,1H3,(H,28,33,35)/t19-,26+/m0/s1
SMILES: CC1=CN(C(=O)NC1=O)[C@H]2[C@H]3[C@H]([C@@](O2)(CN3)COC(=O)C4=CC=CC=C4)OCC5=CC=CC=C5
InChI: InChI=1S/C25H25N3O6/c1-16-12-28(24(31)27-21(16)29)22-19-20(32-13-17-8-4-2-5-9-17)25(34-22,14-26-19)15-33-23(30)18-10-6-3-7-11-18/h2-12,19-20,22,26H,13-15H2,1H3,(H,27,29,31)/t19-,20-,22-,25-/m1/s1
SMILES: COC1=C(C=C(C=C1)C2=CC=C(O2)/C=N/NC(=O)[C@H]3[C@@H](CNC3=O)C4=CC=CC=C4)Cl
InChI: InChI=1S/C23H20ClN3O4/c1-30-20-9-7-15(11-18(20)24)19-10-8-16(31-19)12-26-27-23(29)21-17(13-25-22(21)28)14-5-3-2-4-6-14/h2-12,17,21H,13H2,1H3,(H,25,28)(H,27,29)/b26-12+/t17-,21-/m0/s1
SMILES: CCCN(C[C@@]1(CC[C@@H]2[C@@]1(CCC=C(CC[C@@H](CC3=CC(=C2C=C3)C(=O)C4=CC=C(C=C4)C5=CC=CC=C5)O)C)C)O)C(=O)OCC
InChI: InChI=1S/C41H51NO5/c1-5-25-42(39(45)47-6-2)28-41(46)24-22-37-35-21-15-30(26-34(43)20-14-29(3)11-10-23-40(37,41)4)27-36(35)38(44)33-18-16-32(17-19-33)31-12-8-7-9-13-31/h7-9,11-13,15-19,21,27,34,37,43,46H,5-6,10,14,20,22-26,28H2,1-4H3/t34-,37-,40-,41+/m0/s1
SMILES: CO[C@H]1[C@@H]([C@H](C(=C)[C@H](O1)COCC2=CC=CC=C2)O[Si](C)(C)O[C@@H]3[C@H]([C@H]([C@H](O[C@H]3[Se]C4=CC=CC=C4)COCC5=CC=CC=C5)OCC6=CC=CC=C6)OCC7=CC=CC=C7)OCC8=CC=CC=C8
InChI: InChI=1S/C57H64O10SeSi/c1-42-49(40-59-35-43-23-11-5-12-24-43)64-56(58-2)54(63-39-47-31-19-9-20-32-47)51(42)66-69(3,4)67-55-53(62-38-46-29-17-8-18-30-46)52(61-37-45-27-15-7-16-28-45)50(41-60-36-44-25-13-6-14-26-44)65-57(55)68-48-33-21-10-22-34-48/h5-34,49-57H,1,35-41H2,2-4H3/t49-,50-,51+,52+,53+,54-,55-,56-,57+/m1/s1
SMILES: CC1=CC=C(C=C1)S(=O)(=O)N2[C@H]([C@]2(C)C(=O)OC)C3=CC=CC=C3
InChI: InChI=1S/C18H19NO4S/c1-13-9-11-15(12-10-13)24(21,22)19-16(14-7-5-4-6-8-14)18(19,2)17(20)23-3/h4-12,16H,1-3H3/t16-,18+,19?/m0/s1
SMILES: CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COP(=O)(NCC(=O)NC)O)N=[N+]=[N-]
InChI: InChI=1S/C13H20N7O7P/c1-7-5-20(13(23)17-12(7)22)11-3-8(18-19-14)9(27-11)6-26-28(24,25)16-4-10(21)15-2/h5,8-9,11H,3-4,6H2,1-2H3,(H,15,21)(H2,16,24,25)(H,17,22,23)/t8-,9+,11+/m0/s1
SMILES: C[C@H]1[C@@](NC(=N1)C2=CN(C(=O)C=C2)C3CC3)(C4=CC=C(C=C4)F)C5=CC(=NC=C5)F
InChI: InChI=1S/C23H20F2N4O/c1-14-23(16-3-5-18(24)6-4-16,17-10-11-26-20(25)12-17)28-22(27-14)15-2-9-21(30)29(13-15)19-7-8-19/h2-6,9-14,19H,7-8H2,1H3,(H,27,28)/t14-,23+/m0/s1
SMILES: CCC[C@@H]1CN(CCO1)[C@H]2C[C@]3([C@@H](CC[C@@H]4[C@@H]3C(=O)C[C@]5([C@H]4CC[C@@H]5C6(OCCO6)C)C)C[C@@H]2O)C
InChI: InChI=1S/C30H49NO5/c1-5-6-20-18-31(11-12-34-20)23-16-28(2)19(15-24(23)32)7-8-21-22-9-10-26(30(4)35-13-14-36-30)29(22,3)17-25(33)27(21)28/h19-24,26-27,32H,5-18H2,1-4H3/t19-,20+,21-,22-,23-,24-,26-,27+,28-,29-/m0/s1
SMILES: C[C@H]1CCCC[C@H]1NC(=O)/C=C/C2=CC(=CC3=C2OCOC3)[N+](=O)[O-]
InChI: InChI=1S/C18H22N2O5/c1-12-4-2-3-5-16(12)19-17(21)7-6-13-8-15(20(22)23)9-14-10-24-11-25-18(13)14/h6-9,12,16H,2-5,10-11H2,1H3,(H,19,21)/b7-6+/t12-,16+/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=C4CNC(=O)C5=CN=CC=C5)CN6C=NC(=C6Cl)Cl
InChI: InChI=1S/C35H32Cl2N4O4/c1-22-30(19-41-21-40-32(36)33(41)37)44-35(45-31(22)25-10-8-23(20-42)9-11-25)26-14-12-24(13-15-26)29-7-3-2-5-27(29)18-39-34(43)28-6-4-16-38-17-28/h2-17,21-22,30-31,35,42H,18-20H2,1H3,(H,39,43)/t22-,30+,31+,35+/m0/s1
SMILES: C[C@H]1[C@@H]2[C@H]([C@H](CC[C@]2(CC3=C1N=C(S3)NCC=C)C)[C@H](C)C(=O)NCCOC)O
InChI: InChI=1S/C22H35N3O3S/c1-6-9-24-21-25-18-14(3)17-19(26)15(13(2)20(27)23-10-11-28-5)7-8-22(17,4)12-16(18)29-21/h6,13-15,17,19,26H,1,7-12H2,2-5H3,(H,23,27)(H,24,25)/t13-,14-,15+,17+,19-,22-/m0/s1
SMILES: CC1=CC(=C(C=C1C)OCC2=CC=CC=C2)C(=O)[C@@H]3[C@@H](O3)C4=CSC(=N4)C5=CC=CC=C5
InChI: InChI=1S/C27H23NO3S/c1-17-13-21(23(14-18(17)2)30-15-19-9-5-3-6-10-19)24(29)26-25(31-26)22-16-32-27(28-22)20-11-7-4-8-12-20/h3-14,16,25-26H,15H2,1-2H3/t25-,26+/m0/s1
SMILES: CCCCCCCCCCCCCCC(CCCCCCCCCCCCCC)C(=O)OC[C@@H]1[C@H]([C@@H]([C@H](C(O1)O)NC(=O)C)OCC(=O)N[C@@H](CC)C(=O)N[C@H](CCC(=O)OCC2=CC=CC=C2)C(=O)N)O
InChI: InChI=1S/C56H96N4O12/c1-5-8-10-12-14-16-18-20-22-24-26-31-35-44(36-32-27-25-23-21-19-17-15-13-11-9-6-2)55(67)71-40-47-51(64)52(50(56(68)72-47)58-42(4)61)70-41-48(62)59-45(7-3)54(66)60-46(53(57)65)37-38-49(63)69-39-43-33-29-28-30-34-43/h28-30,33-34,44-47,50-52,56,64,68H,5-27,31-32,35-41H2,1-4H3,(H2,57,65)(H,58,61)(H,59,62)(H,60,66)/t45-,46+,47+,50+,51+,52+,56?/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)N(C5=O)NC6=CC=C(C=C6)F)C7=CC=C(C=C7)Cl)C(=O)NC4=O)O
InChI: InChI=1S/C34H29ClFN3O6/c1-2-45-27-15-17(3-14-26(27)40)29-22-12-13-23-28(31(42)37-30(23)41)24(22)16-25-32(43)39(38-21-10-8-20(36)9-11-21)33(44)34(25,29)18-4-6-19(35)7-5-18/h3-12,14-15,23-25,28-29,38,40H,2,13,16H2,1H3,(H,37,41,42)/t23-,24+,25-,28-,29-,34+/m0/s1
SMILES: C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]([C@]2(CC=C)O)C(CC(CCCO[Si](C)(C)C(C)(C)C)C=C)O)C
InChI: InChI=1S/C35H66O3Si/c1-12-22-35(37)30(31(36)25-28(13-2)18-15-24-38-39(10,11)33(6,7)8)21-23-34(9)29(19-20-32(34)35)27(5)17-14-16-26(3)4/h12-13,26-32,36-37H,1-2,14-25H2,3-11H3/t27-,28?,29-,30+,31?,32-,34-,35+/m1/s1
SMILES: C1C(=C(N2[C@H](S1)[C@@H](C2=O)NC(=O)CSC3=C(C=CC(=C3)Cl)Cl)C(=O)O)SCSC4=NC(=O)NC(=C4)N
InChI: InChI=1S/C20H17Cl2N5O5S4/c21-8-1-2-9(22)10(3-8)33-6-13(28)25-15-17(29)27-16(19(30)31)11(5-34-18(15)27)35-7-36-14-4-12(23)24-20(32)26-14/h1-4,15,18H,5-7H2,(H,25,28)(H,30,31)(H3,23,24,26,32)/t15-,18-/m1/s1
SMILES: CO[C@@H]1[C@H](O[C@@H]([C@@H]([C@H]1OC)OC)OC)[C@@H]2CCCO2
InChI: InChI=1S/C13H24O6/c1-14-10-9(8-6-5-7-18-8)19-13(17-4)12(16-3)11(10)15-2/h8-13H,5-7H2,1-4H3/t8-,9+,10+,11-,12+,13-/m0/s1
SMILES: COC(=O)[C@H]1[C@H](C(=NN[C@H]1C(=O)OC)C(=O)OC)C(=O)OC
InChI: InChI=1S/C12H16N2O8/c1-19-9(15)5-6(10(16)20-2)8(12(18)22-4)14-13-7(5)11(17)21-3/h5-7,13H,1-4H3/t5-,6+,7+/m0/s1
SMILES: CN(CC(=O)NC1=CC=CC=C1Cl)CC(=O)N2CCC[C@@H]3[C@@H]2CCCC3
InChI: InChI=1S/C20H28ClN3O2/c1-23(13-19(25)22-17-10-4-3-9-16(17)21)14-20(26)24-12-6-8-15-7-2-5-11-18(15)24/h3-4,9-10,15,18H,2,5-8,11-14H2,1H3,(H,22,25)/t15-,18+/m1/s1
SMILES: CC[C@@H]1[C@H]([C@@H](CN1C[C@@H]2[C@H]([C@@H]([C@H](O2)OCCCCCCCCC(=O)OC)O)O)O)O
InChI: InChI=1S/C21H39NO8/c1-3-14-18(25)15(23)12-22(14)13-16-19(26)20(27)21(30-16)29-11-9-7-5-4-6-8-10-17(24)28-2/h14-16,18-21,23,25-27H,3-13H2,1-2H3/t14-,15-,16-,18-,19-,20+,21+/m1/s1
SMILES: COC1=CC=C(C=C1)CO[C@H]2C[C@@H]3C(=O)OC[C@]34[C@H]5[C@H]2OC[C@@]5([C@@H](CC4=O)O)COCC6=CC=CC=C6
InChI: InChI=1S/C29H32O8/c1-33-20-9-7-19(8-10-20)14-35-22-11-21-27(32)37-17-29(21)24(31)12-23(30)28(16-36-25(22)26(28)29)15-34-13-18-5-3-2-4-6-18/h2-10,21-23,25-26,30H,11-17H2,1H3/t21-,22+,23-,25+,26+,28-,29+/m1/s1
SMILES: CC(C)(C)OC(=O)[C@H]1C[C@H]2C=CC(=O)[C@@]1([C@@]2(CSC)O)O
InChI: InChI=1S/C15H22O5S/c1-13(2,3)20-12(17)10-7-9-5-6-11(16)15(10,19)14(9,18)8-21-4/h5-6,9-10,18-19H,7-8H2,1-4H3/t9-,10-,14+,15+/m1/s1
SMILES: C1[C@@H]([C@H](CN1)CC2=CC=CC=C2)CCN(C3=CC=C(C=C3)C#N)C4=CC5=CC=CC=C5C=C4
InChI: InChI=1S/C30H29N3/c31-20-24-10-13-29(14-11-24)33(30-15-12-25-8-4-5-9-26(25)19-30)17-16-27-21-32-22-28(27)18-23-6-2-1-3-7-23/h1-15,19,27-28,32H,16-18,21-22H2/t27-,28-/m0/s1
SMILES: CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)CO[Si](C3=CC=CC=C3)(C4=CC=CC=C4)C(C)(C)C)OP(N(C(C)C)C(C)C)OCCC#N
InChI: InChI=1S/C35H49N4O6PSi/c1-25(2)39(26(3)4)46(42-21-15-20-36)45-30-22-32(38-23-27(5)33(40)37-34(38)41)44-31(30)24-43-47(35(6,7)8,28-16-11-9-12-17-28)29-18-13-10-14-19-29/h9-14,16-19,23,25-26,30-32H,15,21-22,24H2,1-8H3,(H,37,40,41)/t30-,31+,32+,46?/m0/s1
SMILES: COC1=C(C=C(C=C1)CN2CCN(CC2)C[C@@H]3C[C@@H]4C[C@H]3C=C4)Br
InChI: InChI=1S/C20H27BrN2O/c1-24-20-5-3-16(12-19(20)21)13-22-6-8-23(9-7-22)14-18-11-15-2-4-17(18)10-15/h2-5,12,15,17-18H,6-11,13-14H2,1H3/t15-,17+,18-/m0/s1
SMILES: CC(=O)/C(=C/[C@H]1C(=O)[C@@H](C[C@@H]2[C@@]1([C@H]([C@H]([C@H](C2(C)C)O)OC(=O)C)OC(=O)C3=CC=CC=C3)C)OC(=O)C)/C=C
InChI: InChI=1S/C30H36O9/c1-8-19(16(2)31)14-21-24(34)22(37-17(3)32)15-23-29(5,6)26(35)25(38-18(4)33)27(30(21,23)7)39-28(36)20-12-10-9-11-13-20/h8-14,21-23,25-27,35H,1,15H2,2-7H3/b19-14+/t21-,22+,23-,25-,26+,27-,30+/m0/s1
SMILES: CC1=CC=C(C=C1)[C@@H]2[C@@H](C(=O)NN2)NC(=O)C3=CC=CC=C3
InChI: InChI=1S/C17H17N3O2/c1-11-7-9-12(10-8-11)14-15(17(22)20-19-14)18-16(21)13-5-3-2-4-6-13/h2-10,14-15,19H,1H3,(H,18,21)(H,20,22)/t14-,15+/m1/s1
SMILES: [2H][C@@]1([C@@H](CC(N1)([2H])[2H])N[C@H](C)C2=CC=CC=C2)C
InChI: InChI=1S/C13H20N2/c1-10(12-6-4-3-5-7-12)15-13-8-9-14-11(13)2/h3-7,10-11,13-15H,8-9H2,1-2H3/t10-,11+,13-/m1/s1/i9D2,11D
SMILES: C1=CC=C2C(=C1)C3[C@H]4[C@H](C2(C5=CC=CC=C35)Br)C(=O)N(C4=O)C6=CC(=CC=C6)[N+](=O)[O-]
InChI: InChI=1S/C24H15BrN2O4/c25-24-17-10-3-1-8-15(17)19(16-9-2-4-11-18(16)24)20-21(24)23(29)26(22(20)28)13-6-5-7-14(12-13)27(30)31/h1-12,19-21H/t19?,20-,21-,24?/m0/s1
SMILES: COC1=CC(=CC2=C1O[C@H]3[C@@H]2C(=C[C@H]([C@@H]3O)N(CCC4=CC5=CC=CC=C5N4)C(=O)CC6CC7CCC6C7)C(=O)NCCO)CO
InChI: InChI=1S/C36H43N3O7/c1-45-30-15-21(19-41)14-26-32-27(36(44)37-9-11-40)18-29(33(43)35(32)46-34(26)30)39(31(42)17-24-13-20-6-7-22(24)12-20)10-8-25-16-23-4-2-3-5-28(23)38-25/h2-5,14-16,18,20,22,24,29,32-33,35,38,40-41,43H,6-13,17,19H2,1H3,(H,37,44)/t20?,22?,24?,29-,32+,33+,35+/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)NC(=O)C4=C(C(=C(C(=C4F)F)F)F)F)CN(C)C[C@H](C5=CC(=CC=C5)O)O
InChI: InChI=1S/C35H33F5N2O6/c1-18-26(16-42(2)15-25(45)21-5-4-8-24(44)14-21)47-35(48-33(18)20-11-9-19(17-43)10-12-20)22-6-3-7-23(13-22)41-34(46)27-28(36)30(38)32(40)31(39)29(27)37/h3-14,18,25-26,33,35,43-45H,15-17H2,1-2H3,(H,41,46)/t18-,25-,26+,33+,35+/m1/s1
SMILES: CC(=O)O[C@H]1CC[C@@]2([C@@H](C1(C)C)C[C@H]([C@]34[C@H](O3)[C@@H](CCC2=O)C(=C)C4=O)OC)C
InChI: InChI=1S/C23H32O6/c1-12-14-7-8-16(25)22(5)10-9-17(28-13(2)24)21(3,4)15(22)11-18(27-6)23(19(12)26)20(14)29-23/h14-15,17-18,20H,1,7-11H2,2-6H3/t14-,15+,17-,18+,20+,22+,23-/m0/s1
SMILES: CN([C@H](CC1=CC=CC=C1)C(=O)NCCO)C(=O)C2=C[C@@H]3[C@H]([C@@H](C2)OC(=O)C4=CC=CC=C4C=COCCO)OC(O3)(C5CC5)C6CC6
InChI: InChI=1S/C37H44N2O9/c1-39(30(34(42)38-16-17-40)21-24-7-3-2-4-8-24)35(43)26-22-31(33-32(23-26)47-37(48-33,27-11-12-27)28-13-14-28)46-36(44)29-10-6-5-9-25(29)15-19-45-20-18-41/h2-10,15,19,23,27-28,30-33,40-41H,11-14,16-18,20-22H2,1H3,(H,38,42)/t30-,31-,32-,33+/m1/s1
SMILES: C=C([C@H]1CN([C@@H]([C@H]1CC(=O)O)C(=O)O)C(=O)OCC2=CC=CC=C2)C3=CC=C(C=C3)OCCC4=CC=CC=C4
InChI: InChI=1S/C31H31NO7/c1-21(24-12-14-25(15-13-24)38-17-16-22-8-4-2-5-9-22)27-19-32(29(30(35)36)26(27)18-28(33)34)31(37)39-20-23-10-6-3-7-11-23/h2-15,26-27,29H,1,16-20H2,(H,33,34)(H,35,36)/t26-,27+,29-/m0/s1
SMILES: CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)COC(=O)C)O)O)O)O)O)O
InChI: InChI=1S/C16H26O13/c1-5(17)25-3-7-9(19)11(21)13(23)15(27-7)29-16-14(24)12(22)10(20)8(28-16)4-26-6(2)18/h7-16,19-24H,3-4H2,1-2H3/t7-,8-,9-,10-,11+,12+,13-,14-,15-,16-/m1/s1
SMILES: CN1CC2(CCN(CC2)[C@@H]3CN(CC[C@H]3O)CC4=CC(=CC=C4)I)C5=CC=CC=C51
InChI: InChI=1S/C25H32IN3O/c1-27-18-25(21-7-2-3-8-22(21)27)10-13-29(14-11-25)23-17-28(12-9-24(23)30)16-19-5-4-6-20(26)15-19/h2-8,15,23-24,30H,9-14,16-18H2,1H3/t23-,24-/m1/s1
SMILES: CC(C)[C@H]1C(OC(=O)N1C(=O)[C@@H](CC2=CC=CC=C2)[C@@H](C(=O)C=CC(=O)CCCO[C@H]3[C@H]([C@@H]([C@H](O[C@@H]3OC)CO)OCC4=CC=CC=C4)OCC5=CC=CC=C5)OC(=O)C)(C)C
InChI: InChI=1S/C48H59NO13/c1-31(2)44-48(4,5)62-47(55)49(44)45(54)37(27-33-17-10-7-11-18-33)40(60-32(3)51)38(53)25-24-36(52)23-16-26-57-43-42(59-30-35-21-14-9-15-22-35)41(39(28-50)61-46(43)56-6)58-29-34-19-12-8-13-20-34/h7-15,17-22,24-25,31,37,39-44,46,50H,16,23,26-30H2,1-6H3/t37-,39+,40-,41+,42-,43-,44-,46-/m0/s1
SMILES: CC(C)(C)C(=O)O[C@@H]1[C@H]2[C@@H]([C@@H]([C@@H](CO2)OC)N=[N+]=[N-])O[C@H]1C3=CNC(=O)NC3=O
InChI: InChI=1S/C17H23N5O7/c1-17(2,3)15(24)29-13-10(7-5-19-16(25)20-14(7)23)28-11-9(21-22-18)8(26-4)6-27-12(11)13/h5,8-13H,6H2,1-4H3,(H2,19,20,23,25)/t8-,9-,10+,11-,12-,13+/m1/s1
SMILES: C[C@@H]1C[C@@]([C@@H](C[NH+]1C(C)(C)C#C)C)(C2=CC=CC=C2)O
InChI: InChI=1S/C18H25NO/c1-6-17(4,5)19-13-14(2)18(20,12-15(19)3)16-10-8-7-9-11-16/h1,7-11,14-15,20H,12-13H2,2-5H3/p+1/t14-,15-,18-/m1/s1
SMILES: CCOS(=O)[C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)COC(=O)C)OC(=O)C)OC(=O)C)NC(=O)C
InChI: InChI=1S/C16H25NO10S/c1-6-24-28(22)16-13(17-8(2)18)15(26-11(5)21)14(25-10(4)20)12(27-16)7-23-9(3)19/h12-16H,6-7H2,1-5H3,(H,17,18)/t12-,13-,14-,15-,16-,28?/m1/s1
SMILES: C[C@]12CC3=C(C=C1CC[C@@H]2[C@@H](CCC=C)O)N(N=C3)C4=CC=C(C=C4)F
InChI: InChI=1S/C22H25FN2O/c1-3-4-5-21(26)19-11-6-16-12-20-15(13-22(16,19)2)14-24-25(20)18-9-7-17(23)8-10-18/h3,7-10,12,14,19,21,26H,1,4-6,11,13H2,2H3/t19-,21-,22+/m1/s1
SMILES: CCC[C@@]1([C@@H]2[C@@H]([C@@H](N1)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/t10-,11+,12-,16+/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)N=NC1=CC=C(C=C1)N(C)C
InChI: InChI=1S/C50H46ClN7O5S/c1-25-20-28(21-26(2)44(25)59)43-34-17-18-35-42(48(62)57(46(35)60)33-15-11-31(12-16-33)53-52-30-9-13-32(14-10-30)55(5)6)37(34)23-38-47(61)58(49(63)50(38,43)4)41-24-39(54-56(41)7)45-27(3)36-22-29(51)8-19-40(36)64-45/h8-17,19-22,24,35,37-38,42-43,59H,18,23H2,1-7H3/t35-,37+,38-,42-,43-,50+/m0/s1
SMILES: COC(=O)N1CC[C@@H]2[C@@H]1[C@@H](CCC2)C3=CC4=C(C=C3)OCO4
InChI: InChI=1S/C17H21NO4/c1-20-17(19)18-8-7-11-3-2-4-13(16(11)18)12-5-6-14-15(9-12)22-10-21-14/h5-6,9,11,13,16H,2-4,7-8,10H2,1H3/t11-,13+,16-/m1/s1
SMILES: CCCCCCCCCCCC(=O)N(CC1=CC2=C(C=C1)OCO2)[C@H]3CC(=NOC)C4=C[C@@H]([C@H]([C@H]5[C@@H]4[C@@]3(OC6=C5C=C(C=C6)OCCSC7=CC=CC=C7)OCC=C)CCCCO)CCCCO
InChI: InChI=1S/C56H76N2O9S/c1-4-6-7-8-9-10-11-12-16-25-53(61)58(39-41-26-28-50-51(35-41)65-40-64-50)52-38-48(57-62-3)46-36-42(21-17-19-30-59)45(24-18-20-31-60)54-47-37-43(63-33-34-68-44-22-14-13-15-23-44)27-29-49(47)67-56(52,55(46)54)66-32-5-2/h5,13-15,22-23,26-29,35-37,42,45,52,54-55,59-60H,2,4,6-12,16-21,24-25,30-34,38-40H2,1,3H3/t42-,45+,52-,54+,55+,56+/m0/s1
SMILES: CC(C)(C)SS[C@@H]1[C@@H]([C@H](O[C@H]1N2C=CC(=NC2=O)N)CO)O
InChI: InChI=1S/C13H21N3O4S2/c1-13(2,3)22-21-10-9(18)7(6-17)20-11(10)16-5-4-8(14)15-12(16)19/h4-5,7,9-11,17-18H,6H2,1-3H3,(H2,14,15,19)/t7-,9-,10-,11-/m1/s1
SMILES: CCCC[N@@+]12CC[C@@]34[C@@H]1C[C@@H](/C(=C\C)/C2)C(=C3NC5=C4C=CC=C5O)C=O
InChI: InChI=1S/C23H28N2O2/c1-3-5-10-25-11-9-23-18-7-6-8-19(27)21(18)24-22(23)17(14-26)16(12-20(23)25)15(4-2)13-25/h4,6-8,14,16,20H,3,5,9-13H2,1-2H3,(H-,24,26,27)/p+1/b15-4-/t16-,20-,23+,25-/m0/s1
SMILES: C1C=C[C@@H]([C@H]1N2C(=O)C3=CC=CC=C3C(=O)N2)C4=CN=C(C=C4)Cl
InChI: InChI=1S/C18H14ClN3O2/c19-16-9-8-11(10-20-16)12-6-3-7-15(12)22-18(24)14-5-2-1-4-13(14)17(23)21-22/h1-6,8-10,12,15H,7H2,(H,21,23)/t12-,15+/m1/s1
SMILES: CC(C)[C@@H]1C[C@H]2[C@@]3(C[C@H]1C[C@@H](C3)[C@@]2(C)[N+]#[C-])C
InChI: InChI=1S/C16H25N/c1-10(2)13-7-14-15(3)8-11(13)6-12(9-15)16(14,4)17-5/h10-14H,6-9H2,1-4H3/t11-,12+,13+,14+,15-,16-/m1/s1