EdisonScientific/glyph-datasets huggingface dataset:
SMILES: C[C@H]1C[C@@H]2[C@H]3CCC4=CC(=O)C=C[C@]4([C@@]3([C@H](C[C@@]2([C@@]1(C(=O)COP(=O)(O)O)O)C)Cl)Cl)C
InChI: InChI=1S/C22H29Cl2O7P/c1-12-8-16-15-5-4-13-9-14(25)6-7-19(13,2)21(15,24)17(23)10-20(16,3)22(12,27)18(26)11-31-32(28,29)30/h6-7,9,12,15-17,27H,4-5,8,10-11H2,1-3H3,(H2,28,29,30)/t12-,15+,16+,17-,19+,20-,21+,22+/m0/s1
SMILES: CCCCCCC(=O)OCC(=O)[C@]1(CC[C@@H]2[C@@]1(C[C@@H]([C@H]3[C@H]2CCC4=CC(=O)C=C[C@]34C)O)C)O
InChI: InChI=1S/C28H40O6/c1-4-5-6-7-8-24(32)34-17-23(31)28(33)14-12-21-20-10-9-18-15-19(29)11-13-26(18,2)25(20)22(30)16-27(21,28)3/h11,13,15,20-22,25,30,33H,4-10,12,14,16-17H2,1-3H3/t20-,21-,22-,25+,26-,27-,28-/m0/s1
SMILES: CCCC1=CN=C(C=C1)C2=CC=C(C=C2)C(=O)O[C@H]3C[C@H](CC[C@@H]3C(C)C)C
InChI: InChI=1S/C25H33NO2/c1-5-6-19-8-14-23(26-16-19)20-9-11-21(12-10-20)25(27)28-24-15-18(4)7-13-22(24)17(2)3/h8-12,14,16-18,22,24H,5-7,13,15H2,1-4H3/t18-,22+,24-/m0/s1
SMILES: C[C@]12CC[C@@H](C[C@@H]1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3C[C@H](C4=O)F)C)O
InChI: InChI=1S/C19H29FO2/c1-18-7-5-12(21)9-11(18)3-4-13-14(18)6-8-19(2)15(13)10-16(20)17(19)22/h11-16,21H,3-10H2,1-2H3/t11-,12-,13+,14-,15-,16+,18-,19-/m0/s1
SMILES: CCC/C=C\C[C@@H]1[C@@H](C[C@@H]2CCC3=C2C1=NC(=N3)NC(=O)C)C
InChI: InChI=1S/C19H27N3O/c1-4-5-6-7-8-15-12(2)11-14-9-10-16-17(14)18(15)22-19(21-16)20-13(3)23/h6-7,12,14-15H,4-5,8-11H2,1-3H3,(H,20,21,22,23)/b7-6-/t12-,14+,15-/m1/s1
SMILES: C=C1CS(=O)[C@@H]2[C@@H](C(=O)N2C1C(=O)OCC3=CC=C(C=C3)[N+](=O)[O-])NC(=O)CC4=CC=CC=C4
InChI: InChI=1S/C23H21N3O7S/c1-14-13-34(32)22-19(24-18(27)11-15-5-3-2-4-6-15)21(28)25(22)20(14)23(29)33-12-16-7-9-17(10-8-16)26(30)31/h2-10,19-20,22H,1,11-13H2,(H,24,27)/t19-,20?,22-,34?/m1/s1
SMILES: CC(=O)N[C@@H]1[C@H](C[C@](O[C@H]1[C@@H]([C@@H](COC(=O)C)OC(=O)C)OC(=O)C)([C@H]([C@H]2[C@H]([C@H](O[C@H]([C@@H]2OC(=O)C)SC3=CC=CC=C3)COC(=O)C)OC(=O)C)OC(=O)C)C(=O)OC)OC(=O)C
InChI: InChI=1S/C41H53NO21S/c1-19(43)42-33-29(56-22(4)46)16-41(40(52)53-10,63-37(33)35(59-25(7)49)31(57-23(5)47)18-55-21(3)45)38(61-27(9)51)32-34(58-24(6)48)30(17-54-20(2)44)62-39(36(32)60-26(8)50)64-28-14-12-11-13-15-28/h11-15,29-39H,16-18H2,1-10H3,(H,42,43)/t29-,30+,31+,32-,33+,34-,35+,36+,37+,38-,39-,41-/m0/s1
SMILES: C1=CC(=CC=C1CSC2=NC=NC3=C2N=CN3[C@H]4C([C@H]([C@H](O4)CO)O)O)[N+](=O)[O-]
InChI: InChI=1S/C17H17N5O6S/c23-5-11-13(24)14(25)17(28-11)21-8-20-12-15(21)18-7-19-16(12)29-6-9-1-3-10(4-2-9)22(26)27/h1-4,7-8,11,13-14,17,23-25H,5-6H2/t11-,13+,14?,17-/m1/s1
SMILES: C1=CC=C(C=C1)CC(=O)N[C@H]2[C@H](N(C2=O)CC(=O)OCC3=CC=C(C=C3)[N+](=O)[O-])COC(=O)N4C=CN=C4
InChI: InChI=1S/C25H23N5O8/c31-21(12-17-4-2-1-3-5-17)27-23-20(15-38-25(34)28-11-10-26-16-28)29(24(23)33)13-22(32)37-14-18-6-8-19(9-7-18)30(35)36/h1-11,16,20,23H,12-15H2,(H,27,31)/t20-,23+/m1/s1
SMILES: C[C@@H]1CC[C@H]([C@@H](C1)OC(=O)[C@H]2C[C@H](C=C([C@H]2NC(=O)C)C)C)C(C)(C)C3=CC=CC=C3
InChI: InChI=1S/C27H39NO3/c1-17-12-13-23(27(5,6)21-10-8-7-9-11-21)24(16-17)31-26(30)22-15-18(2)14-19(3)25(22)28-20(4)29/h7-11,14,17-18,22-25H,12-13,15-16H2,1-6H3,(H,28,29)/t17-,18+,22+,23-,24-,25-/m1/s1
SMILES: CC1=C(SC2=C1C=C(C=C2)Cl)C3=NN(C(=C3)N4C(=O)[C@@H]5C[C@H]6[C@@H]7[C@H](CC=C6[C@@H]([C@@]5(C4=O)C)C8=CC=C(C=C8)O)C(=O)N(C7=O)C9=CC=C(C=C9)Cl)C
InChI: InChI=1S/C40H32Cl2N4O5S/c1-19-27-16-22(42)8-15-31(27)52-35(19)30-18-32(44(3)43-30)46-37(49)29-17-28-25(34(40(29,2)39(46)51)20-4-11-24(47)12-5-20)13-14-26-33(28)38(50)45(36(26)48)23-9-6-21(41)7-10-23/h4-13,15-16,18,26,28-29,33-34,47H,14,17H2,1-3H3/t26-,28+,29-,33-,34-,40+/m0/s1
SMILES: COC[C@@H]1[C@@H]2CC[C@@H](C2)[C@H]1[Sn](/C=C\C(=O)OC)(C3=CC=CC=C3)C4=CC=CC=C4
InChI: InChI=1S/C9H15O.2C6H5.C4H5O2.Sn/c1-10-6-9-5-7-2-3-8(9)4-7;2*1-2-4-6-5-3-1;1-3-4(5)6-2;/h5,7-9H,2-4,6H2,1H3;2*1-5H;1,3H,2H3;/t7-,8+,9+;;;;/m0..../s1
SMILES: CCOC(=O)C1=CN(C2=NC(=C(C=C2C1=O)F)N3C[C@@H]4[C@H](C3)C4NC(=O)C)C5=C(C=C(C=C5)F)F
InChI: InChI=1S/C24H21F3N4O4/c1-3-35-24(34)16-10-31(19-5-4-12(25)6-17(19)26)22-13(21(16)33)7-18(27)23(29-22)30-8-14-15(9-30)20(14)28-11(2)32/h4-7,10,14-15,20H,3,8-9H2,1-2H3,(H,28,32)/t14-,15+,20?
SMILES: CC1=CC(=O)C2=C(C1=O)C[C@H]3[C@@H]4[C@H](CC=C3[C@@H]2C5=CC(=C(C(=C5Br)Br)O)OC)C(=O)N(C4=O)C6=CC=C(C=C6)C(=O)C
InChI: InChI=1S/C32H25Br2NO7/c1-13-10-22(37)26-21(29(13)38)11-19-17(24(26)20-12-23(42-3)30(39)28(34)27(20)33)8-9-18-25(19)32(41)35(31(18)40)16-6-4-15(5-7-16)14(2)36/h4-8,10,12,18-19,24-25,39H,9,11H2,1-3H3/t18-,19+,24+,25-/m0/s1
SMILES: CC1=NC2=C(N1C3C[C@@H]4CC[C@@H](C3)N4C[C@H]5CN(C[C@@H]5C6=CC=CC=C6)C(=O)C)CCN(C2)C(=O)C
InChI: InChI=1S/C29H39N5O2/c1-19-30-28-18-31(20(2)35)12-11-29(28)34(19)26-13-24-9-10-25(14-26)33(24)16-23-15-32(21(3)36)17-27(23)22-7-5-4-6-8-22/h4-8,23-27H,9-18H2,1-3H3/t23-,24+,25+,27-/m1/s1
SMILES: C1C=C2[C@@H](C[C@H]3C(=O)C(=CC(=O)[C@]3([C@H]2C4=CC=CC=C4OCCO)C5=CC=CC=C5)C6=CC=CC=C6)[C@@H]7[C@H]1C(=O)N(C7=O)C8=CC=C(C=C8)NC9=CC=CC=C9
InChI: InChI=1S/C48H40N2O6/c51-26-27-56-41-19-11-10-18-36(41)44-35-24-25-37-43(47(55)50(46(37)54)34-22-20-33(21-23-34)49-32-16-8-3-9-17-32)39(35)28-40-45(53)38(30-12-4-1-5-13-30)29-42(52)48(40,44)31-14-6-2-7-15-31/h1-24,29,37,39-40,43-44,49,51H,25-28H2/t37-,39+,40-,43-,44+,48-/m0/s1
SMILES: C[C@@H]1[C@H](OC2=C1C=C(C=C2OC)C=O)C3=CC(=C(C=C3)OC)OC
InChI: InChI=1S/C19H20O5/c1-11-14-7-12(10-20)8-17(23-4)19(14)24-18(11)13-5-6-15(21-2)16(9-13)22-3/h5-11,18H,1-4H3/t11-,18-/m0/s1
SMILES: C[C@H]1CCCC[C@H]1NC(=O)C[NH+](CC2=CC=C(C=C2)F)C3CC3
InChI: InChI=1S/C19H27FN2O/c1-14-4-2-3-5-18(14)21-19(23)13-22(17-10-11-17)12-15-6-8-16(20)9-7-15/h6-9,14,17-18H,2-5,10-13H2,1H3,(H,21,23)/p+1/t14-,18+/m0/s1
SMILES: COCC1=CN(N=N1)[C@H]2CO[C@H]3[C@@H]2OC[C@@H]3NC(=O)C4=CC=C(C=C4)OC
InChI: InChI=1S/C18H22N4O5/c1-24-8-12-7-22(21-20-12)15-10-27-16-14(9-26-17(15)16)19-18(23)11-3-5-13(25-2)6-4-11/h3-7,14-17H,8-10H2,1-2H3,(H,19,23)/t14-,15-,16+,17+/m0/s1
SMILES: CCOC(=O)[C@]1([C@@H]([C@H]2CO[C@@H](N2C1=O)C3=CC=CC=C3)CC(=O)OC(C)(C)C)C4=CC=C(C=C4)C(F)(F)F
InChI: InChI=1S/C28H30F3NO6/c1-5-36-25(35)27(18-11-13-19(14-12-18)28(29,30)31)20(15-22(33)38-26(2,3)4)21-16-37-23(32(21)24(27)34)17-9-7-6-8-10-17/h6-14,20-21,23H,5,15-16H2,1-4H3/t20-,21-,23-,27+/m1/s1
SMILES: C1CC12[C@@H]3C=C[C@H]2[C@H]4[C@@H]3C(=O)N(C4=O)/N=C\C5=CC(=CC=C5)[N+](=O)[O-]
InChI: InChI=1S/C18H15N3O4/c22-16-14-12-4-5-13(18(12)6-7-18)15(14)17(23)20(16)19-9-10-2-1-3-11(8-10)21(24)25/h1-5,8-9,12-15H,6-7H2/b19-9-/t12-,13+,14-,15+
SMILES: CC[Si](CC)(CC)O[C@@H]1C[C@H]2[C@@H]([C@H]1C=O)C3=CC=CC(=C3O2)CCCC(=O)OC
InChI: InChI=1S/C23H34O5Si/c1-5-29(6-2,7-3)28-19-14-20-22(18(19)15-24)17-12-8-10-16(23(17)27-20)11-9-13-21(25)26-4/h8,10,12,15,18-20,22H,5-7,9,11,13-14H2,1-4H3/t18-,19+,20-,22+/m0/s1
SMILES: COC(=O)C1=C(SC2=C1CCCCCC2)NC(=O)[C@H]3C[C@H]3C4=CC=CC=C4
InChI: InChI=1S/C22H25NO3S/c1-26-22(25)19-15-11-7-2-3-8-12-18(15)27-21(19)23-20(24)17-13-16(17)14-9-5-4-6-10-14/h4-6,9-10,16-17H,2-3,7-8,11-13H2,1H3,(H,23,24)/t16-,17-/m0/s1
SMILES: CCC1=C(SC(=C1C(=O)OCC)NC(=O)COC(=O)[C@@H]2C[C@H]2C)C
InChI: InChI=1S/C17H23NO5S/c1-5-11-10(4)24-15(14(11)17(21)22-6-2)18-13(19)8-23-16(20)12-7-9(12)3/h9,12H,5-8H2,1-4H3,(H,18,19)/t9-,12-/m1/s1
SMILES: C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)CCC4=C[C@@H](CC[C@H]34)O
InChI: InChI=1S/C18H28O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h10,12-17,19-20H,2-9H2,1H3/t12-,13+,14-,15-,16+,17+,18+/m1/s1
SMILES: C[C@@]12CC[C@]3([C@@](C1=CC4=C(O2)C=C(OC4=O)C5=CC(=C(C=C5)OC)OC)(C(=O)CCC3(C)C)C)O
InChI: InChI=1S/C28H32O7/c1-25(2)10-9-23(29)27(4)22-14-17-20(35-26(22,3)11-12-28(25,27)31)15-19(34-24(17)30)16-7-8-18(32-5)21(13-16)33-6/h7-8,13-15,31H,9-12H2,1-6H3/t26-,27+,28+/m1/s1
SMILES: C[C@]12CCCC(C1CC[C@@]([C@@H]2CCOC(=O)CCC(=O)NC(CO)(CO)CO)(C)O)(C)C
InChI: InChI=1S/C24H43NO7/c1-21(2)10-5-11-22(3)17(21)8-12-23(4,31)18(22)9-13-32-20(30)7-6-19(29)25-24(14-26,15-27)16-28/h17-18,26-28,31H,5-16H2,1-4H3,(H,25,29)/t17?,18-,22+,23-/m1/s1
SMILES: C[C@H]1[C@H](O[C@H](O[C@H]1C2=CC=C(C=C2)CO)C3=CC=CC(=C3)C4=CC=CC(=C4)CNC(=O)C5=NC6=CC=CC=C6N=C5)CSC7=CC=CC=C7C(=O)O
InChI: InChI=1S/C42H37N3O6S/c1-26-37(25-52-38-15-5-2-12-33(38)41(48)49)50-42(51-39(26)29-18-16-27(24-46)17-19-29)32-11-7-10-31(21-32)30-9-6-8-28(20-30)22-44-40(47)36-23-43-34-13-3-4-14-35(34)45-36/h2-21,23,26,37,39,42,46H,22,24-25H2,1H3,(H,44,47)(H,48,49)/t26-,37+,39+,42+/m0/s1
SMILES: C[C@]12CCC(=O)C[C@@H]1CC[C@@H]3[C@@]2([C@H](C[C@]4([C@@H]3CC[C@]4(C)O)C)O)F
InChI: InChI=1S/C20H31FO3/c1-17-8-6-13(22)10-12(17)4-5-15-14-7-9-19(3,24)18(14,2)11-16(23)20(15,17)21/h12,14-16,23-24H,4-11H2,1-3H3/t12-,14+,15-,16-,17-,18-,19-,20-/m0/s1
SMILES: C[C@@H]1CC[C@@H]2[C@@H]1C[C@@]3([C@@H]4C[C@]2([C@]3(C(=C4)C(C)C)C(=O)O)C=O)C5=NOC(=C5)CO
InChI: InChI=1S/C23H29NO5/c1-12(2)18-6-14-8-21(11-26)17-5-4-13(3)16(17)9-22(14,23(18,21)20(27)28)19-7-15(10-25)29-24-19/h6-7,11-14,16-17,25H,4-5,8-10H2,1-3H3,(H,27,28)/t13-,14+,16-,17-,21+,22-,23+/m1/s1
SMILES: C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H](O[C@@H]([C@H]2OC(=O)/C=C/C3=CC(=C(C=C3)O)OC)CO[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)OCCC5=CC(=C(C=C5)OC)O)O)O)O)O
InChI: InChI=1S/C37H50O20/c1-16-26(42)28(44)31(47)37(53-16)57-34-32(48)36(51-11-10-18-5-8-21(49-2)20(40)12-18)55-24(15-52-35-30(46)29(45)27(43)23(14-38)54-35)33(34)56-25(41)9-6-17-4-7-19(39)22(13-17)50-3/h4-9,12-13,16,23-24,26-40,42-48H,10-11,14-15H2,1-3H3/b9-6+/t16-,23+,24+,26-,27+,28+,29-,30+,31+,32+,33+,34+,35+,36+,37-/m0/s1
SMILES: CN1C2=CC=CC=C2[C@]3([C@@H](C1=O)CC=C[C@H]3O)C(=O)OC
InChI: InChI=1S/C16H17NO4/c1-17-12-8-4-3-6-10(12)16(15(20)21-2)11(14(17)19)7-5-9-13(16)18/h3-6,8-9,11,13,18H,7H2,1-2H3/t11-,13-,16-/m1/s1
SMILES: CC(C)(C)N1C(=O)[C@H]2CC=C3[C@H]([C@H]2C1=O)C[C@]4(C(=O)N(C(=O)[C@]4([C@H]3C=CC5=CC(=C(C(=C5)OC)O)OC)Cl)CBr)Cl
InChI: InChI=1S/C29H31BrCl2N2O7/c1-27(2,3)34-23(36)16-8-7-15-17(21(16)24(34)37)12-28(31)25(38)33(13-30)26(39)29(28,32)18(15)9-6-14-10-19(40-4)22(35)20(11-14)41-5/h6-7,9-11,16-18,21,35H,8,12-13H2,1-5H3/t16-,17+,18-,21-,28+,29-/m0/s1
SMILES: COC1=CC=C(C=C1)[C@H]2[C@@H](SC(=N)C2C#N)C(=O)C3=CC=CC=C3
InChI: InChI=1S/C19H16N2O2S/c1-23-14-9-7-12(8-10-14)16-15(11-20)19(21)24-18(16)17(22)13-5-3-2-4-6-13/h2-10,15-16,18,21H,1H3/t15?,16-,18-/m1/s1
SMILES: C[C@H]1CC(C[C@@H]1C[Si](C(C)C)(C(C)C)O[Si](C)(C)C)(C(=O)OC)C(=O)OC
InChI: InChI=1S/C20H40O5Si2/c1-14(2)27(15(3)4,25-26(8,9)10)13-17-12-20(11-16(17)5,18(21)23-6)19(22)24-7/h14-17H,11-13H2,1-10H3/t16-,17+/m0/s1
SMILES: C[C@]12CCC(=O)C=C1CC[C@@H]3C2=CC[C@]4([C@H]3CC[C@@]4(C(=O)CN5CCN(CC5)C6=NC(=NC=C6N(C)C)N(C)C)O)C
InChI: InChI=1S/C33H48N6O3/c1-31-12-9-23(40)19-22(31)7-8-24-25(31)10-13-32(2)26(24)11-14-33(32,42)28(41)21-38-15-17-39(18-16-38)29-27(36(3)4)20-34-30(35-29)37(5)6/h10,19-20,24,26,42H,7-9,11-18,21H2,1-6H3/t24-,26+,31+,32+,33+/m1/s1
SMILES: CN(C[C@@H]1[C@H]([C@@H](OC(O1)C2=CC(=CC=C2)NS(=O)(=O)C3=CC=CC4=C3N=CC=C4)C5=CC=C(C=C5)CO)C6=CC=CC=C6)CC7=C8C=CC=CC8=CC9=CC=CC=C97
InChI: InChI=1S/C49H43N3O5S/c1-52(30-43-41-20-7-5-14-37(41)28-38-15-6-8-21-42(38)43)31-44-46(34-12-3-2-4-13-34)48(36-25-23-33(32-53)24-26-36)57-49(56-44)39-17-9-19-40(29-39)51-58(54,55)45-22-10-16-35-18-11-27-50-47(35)45/h2-29,44,46,48-49,51,53H,30-32H2,1H3/t44-,46-,48+,49?/m1/s1
SMILES: C[C@@H]1CCC[C@H]([C@H]1C)NC(=O)COC(=O)C2=C(C=C(C=C2)Cl)N
InChI: InChI=1S/C17H23ClN2O3/c1-10-4-3-5-15(11(10)2)20-16(21)9-23-17(22)13-7-6-12(18)8-14(13)19/h6-8,10-11,15H,3-5,9,19H2,1-2H3,(H,20,21)/t10-,11+,15-/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)OC5C(C(C(C(O5)CO)O)O)O)C)C)[C@](C)(C(C=CC(C)(C)O)O)O)O)C
InChI: InChI=1S/C35H50O12/c1-16-17-8-9-22-32(4)13-19(37)29(35(7,45)23(38)10-11-31(2,3)44)33(32,5)14-24(39)34(22,6)18(17)12-20(25(16)40)46-30-28(43)27(42)26(41)21(15-36)47-30/h8-12,19,21-23,26-30,36-38,40-45H,13-15H2,1-7H3/t19-,21?,22+,23?,26?,27?,28?,29+,30?,32+,33-,34+,35+/m1/s1
SMILES: CCOC1=C(C=C2C(=C1)[C@H]3CCCC[C@H]3N=C2C4=CC=C(C=C4)N(C)S(=O)(=O)C5=CC=C(C=C5)C)OC
InChI: InChI=1S/C30H34N2O4S/c1-5-36-29-18-25-24-8-6-7-9-27(24)31-30(26(25)19-28(29)35-4)21-12-14-22(15-13-21)32(3)37(33,34)23-16-10-20(2)11-17-23/h10-19,24,27H,5-9H2,1-4H3/t24-,27-/m1/s1
SMILES: C[C@@H]1[C@@H]\2CC[C@@H](/C2=C/[C@]3([C@H](CC(=C3[C@H]([C@@H]1O)O[C@@H]4[C@@H]([C@H]([C@@H]([C@H](O4)COC(C)(C)C=C)O)OC(=O)C)O)[C@H](C)COC(=O)C)O)C)COC
InChI: InChI=1S/C36H56O12/c1-10-35(6,7)45-17-26-30(41)33(46-21(5)38)31(42)34(47-26)48-32-28-24(18(2)15-44-20(4)37)13-27(39)36(28,8)14-25-22(16-43-9)11-12-23(25)19(3)29(32)40/h10,14,18-19,22-23,26-27,29-34,39-42H,1,11-13,15-17H2,2-9H3/b25-14-/t18-,19-,22-,23+,26-,27+,29-,30-,31-,32-,33+,34-,36+/m1/s1
SMILES: C[C@@H]1C2=NC(=CS2)/C=C\C=C\C(=O)[C@@H]([C@H]3[C@](CC[C@@](S3)(CC(=O)N1)[C@](C)(C(=O)O)O)(C)O)O[C@@H]4CCCCO4
InChI: InChI=1S/C27H36N2O8S2/c1-16-23-29-17(15-38-23)8-4-5-9-18(30)21(37-20-10-6-7-13-36-20)22-25(2,34)11-12-27(39-22,14-19(31)28-16)26(3,35)24(32)33/h4-5,8-9,15-16,20-22,34-35H,6-7,10-14H2,1-3H3,(H,28,31)(H,32,33)/b8-4-,9-5+/t16-,20-,21+,22+,25-,26+,27-/m1/s1
SMILES: C1CC23CCCC2(C1)[C@H]4C=C[C@@H]3[C@H]5[C@@H]4C(=O)CCC5=O
InChI: InChI=1S/C18H22O2/c19-13-5-6-14(20)16-12-4-3-11(15(13)16)17-7-1-8-18(12,17)10-2-9-17/h3-4,11-12,15-16H,1-2,5-10H2/t11-,12+,15-,16+,17?,18?
SMILES: CCO/N=C(/C1=NSC(=N1)N)\C(=O)N[C@H]2[C@@H]3N(C2=O)C(=C(CS3)C[N+]4=CC=C(N4CCO)N)C(=O)O.[Cl-]
InChI: InChI=1S/C19H23N9O6S2.ClH/c1-2-34-24-11(14-23-19(21)36-25-14)15(30)22-12-16(31)28-13(18(32)33)9(8-35-17(12)28)7-26-4-3-10(20)27(26)5-6-29;/h3-4,12,17,20,29H,2,5-8H2,1H3,(H4,21,22,23,25,30,32,33);1H/b24-11-;/t12-,17-;/m1./s1
SMILES: CN(C)C1=CC=C(C=C1)[C@@H]2[C@@H]3[C@@H](C(=O)N(C3=O)C4=CC=C(C=C4)N(O)[O-])ON2C5=CC=CC=C5
InChI: InChI=1S/C25H23N4O5/c1-26(2)17-10-8-16(9-11-17)22-21-23(34-28(22)19-6-4-3-5-7-19)25(31)27(24(21)30)18-12-14-20(15-13-18)29(32)33/h3-15,21-23,32H,1-2H3/q-1/t21-,22-,23+/m1/s1
SMILES: C[N+](C)(C)[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O)CO)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C(=O)OCOC(=O)C3=C(C=CC(=C3)N)O)O)O)O
InChI: InChI=1S/C23H34N2O14/c1-25(2,3)13-18(14(28)12(7-26)37-21(13)33)38-23-17(31)15(29)16(30)19(39-23)22(34)36-8-35-20(32)10-6-9(24)4-5-11(10)27/h4-6,12-19,21,23,26,28-31,33H,7-8,24H2,1-3H3/p+1/t12-,13-,14-,15+,16+,17-,18-,19+,21-,23-/m1/s1
SMILES: COC1=CC(=C(C(=C1)OC)[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)N(C4=O)C8CCCCC8)O
InChI: InChI=1S/C40H39ClFN3O7/c1-51-26-18-31(46)34(32(19-26)52-2)35-27-16-17-28-33(38(49)44(36(28)47)25-6-4-3-5-7-25)29(27)20-30-37(48)45(43-24-14-12-23(42)13-15-24)39(50)40(30,35)21-8-10-22(41)11-9-21/h8-16,18-19,25,28-30,33,35,43,46H,3-7,17,20H2,1-2H3/t28-,29+,30-,33-,35+,40+/m0/s1
SMILES: CC(C)SC(=O)O[C@@H]1[C@H]([C@@]2(O[C@@H]([C@]([C@]1(O2)C(=O)O)(C(=O)O)O)C(=O)O)CCC(=C)C(C(C)CC3=CC=CC=C3)OC(=O)C)O
InChI: InChI=1S/C29H36O14S/c1-14(2)44-26(38)41-21-20(31)27(42-22(23(32)33)28(39,24(34)35)29(21,43-27)25(36)37)12-11-15(3)19(40-17(5)30)16(4)13-18-9-7-6-8-10-18/h6-10,14,16,19-22,31,39H,3,11-13H2,1-2,4-5H3,(H,32,33)(H,34,35)(H,36,37)/t16?,19?,20-,21-,22-,27-,28-,29-/m1/s1
SMILES: CC1=CC=C(C=C1)S(=O)[C@]23[C@H](CCC2=O)[C@@H](N[C@@H]3C4=CC5=CC=CC=C5C=C4)C(=O)OC
InChI: InChI=1S/C26H25NO4S/c1-16-7-11-20(12-8-16)32(30)26-21(13-14-22(26)28)23(25(29)31-2)27-24(26)19-10-9-17-5-3-4-6-18(17)15-19/h3-12,15,21,23-24,27H,13-14H2,1-2H3/t21-,23-,24-,26-,32?/m1/s1
SMILES: C[C@H]1CC[C@@H]2[C@@H](C(=O)O[C@]23[C@@H]1CCC(=C3)C)C
InChI: InChI=1S/C15H22O2/c1-9-4-6-12-10(2)5-7-13-11(3)14(16)17-15(12,13)8-9/h8,10-13H,4-7H2,1-3H3/t10-,11-,12+,13+,15+/m0/s1
SMILES: CC[C@H](C)C(=O)O[C@H]1[C@@H]([C@@]2([C@H](C[C@@]3(C(=CC[C@H]4[C@]3(CCC5[C@@]4(CC[C@@H]([C@@]5(C)CO)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)O)O)O)O)C)C)C2CC1(C)C)C)O)CO)O
InChI: InChI=1S/C41H66O13/c1-9-20(2)34(51)54-32-31(48)41(19-43)22(16-36(32,3)4)21-10-11-24-37(5)14-13-26(52-35-29(47)27(45)28(46)30(53-35)33(49)50)38(6,18-42)23(37)12-15-39(24,7)40(21,8)17-25(41)44/h10,20,22-32,35,42-48H,9,11-19H2,1-8H3,(H,49,50)/t20-,22?,23?,24+,25-,26-,27-,28-,29+,30-,31-,32-,35+,37-,38-,39+,40+,41-/m0/s1
SMILES: CC[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@]2(C#C)O)CCC4=C/C(=N/O)/CC[C@H]34.C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@]2(C#C)O)CCC4=C3C=CC(=C4)O
InChI: InChI=1S/C21H29NO2.C20H24O2/c1-3-20-11-9-17-16-8-6-15(22-24)13-14(16)5-7-18(17)19(20)10-12-21(20,23)4-2;1-3-20(22)11-9-18-17-6-4-13-12-14(21)5-7-15(13)16(17)8-10-19(18,20)2/h2,13,16-19,23-24H,3,5-12H2,1H3;1,5,7,12,16-18,21-22H,4,6,8-11H2,2H3/b22-15+;/t16-,17+,18+,19-,20-,21-;16-,17-,18+,19+,20+/m01/s1
SMILES: CCON=C1C[C@@H]([C@@]2([C@@H]3C1=C[C@@H]([C@H]([C@@H]3C4=C(O2)C=CC(=C4)OC(=O)NC5=C(C=C(C=C5)OC)OC)CCCCO)CCCCO)OCC=C)N(CC6=CC7=C(C=C6)OCO7)C(=O)C8CC8
InChI: InChI=1S/C50H61N3O12/c1-5-23-62-50-45(53(48(56)32-14-15-32)29-31-13-19-42-44(24-31)61-30-60-42)28-40(52-63-6-2)37-25-33(11-7-9-21-54)36(12-8-10-22-55)46(47(37)50)38-26-35(17-20-41(38)65-50)64-49(57)51-39-18-16-34(58-3)27-43(39)59-4/h5,13,16-20,24-27,32-33,36,45-47,54-55H,1,6-12,14-15,21-23,28-30H2,2-4H3,(H,51,57)/t33-,36+,45-,46+,47+,50+/m0/s1
SMILES: C/C/1=C\C[C@]2(CC[C@H]([C@@H]2C(=O)C/C(=C/CC1)/C)C(C)(C)O)C
InChI: InChI=1S/C20H32O2/c1-14-7-6-8-15(2)13-17(21)18-16(19(3,4)22)10-12-20(18,5)11-9-14/h8-9,16,18,22H,6-7,10-13H2,1-5H3/b14-9+,15-8+/t16-,18-,20+/m1/s1
SMILES: CCN1C(=NC=N1)COC2=NN3C(=[N+](N=C3C4=CC=CC=C4F)[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)OC)OC(=O)C)OC(=O)C)OC(=O)C)C=C2C(C)(C)C
InChI: InChI=1S/C33H39FN7O10/c1-9-39-23(35-16-36-39)15-47-30-21(33(5,6)7)14-24-40(38-30)29(20-12-10-11-13-22(20)34)37-41(24)31-27(50-19(4)44)25(48-17(2)42)26(49-18(3)43)28(51-31)32(45)46-8/h10-14,16,25-28,31H,9,15H2,1-8H3/q+1/t25-,26-,27+,28-,31+/m0/s1
SMILES: CC[Si](CC)(CC)O[C@@H]1[C@@H]([C@@H](O[C@H]1[C@H]([C@@H](C)[C@@H]([C@@H](C)C2(OCCO2)C)OC)O)[C@@]3(CC[C@@H](O3)[C@@]4(CCC(=O)O4)C)C)C
InChI: InChI=1S/C32H58O9Si/c1-11-42(12-2,13-3)41-27-21(5)29(31(8)16-14-23(39-31)30(7)17-15-24(33)40-30)38-28(27)25(34)20(4)26(35-10)22(6)32(9)36-18-19-37-32/h20-23,25-29,34H,11-19H2,1-10H3/t20-,21+,22-,23-,25+,26+,27-,28+,29-,30+,31+/m1/s1
SMILES: C1C=C[C@@H]\2[C@@H]1C/C2=N/NC(=O)C3=CC=CC=C3OCCOC4=CC=CC=C4
InChI: InChI=1S/C22H22N2O3/c25-22(24-23-20-15-16-7-6-11-18(16)20)19-10-4-5-12-21(19)27-14-13-26-17-8-2-1-3-9-17/h1-6,8-12,16,18H,7,13-15H2,(H,24,25)/b23-20-/t16-,18+/m0/s1
SMILES: C[Si](C)(C)CCO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)COCC2=CC=CC=C2)O)OC(=O)C3=CC=CC=C3)OC(=O)C4=CC=CC=C4
InChI: InChI=1S/C32H38O8Si/c1-41(2,3)20-19-37-32-29(40-31(35)25-17-11-6-12-18-25)28(39-30(34)24-15-9-5-10-16-24)27(33)26(38-32)22-36-21-23-13-7-4-8-14-23/h4-18,26-29,32-33H,19-22H2,1-3H3/t26-,27-,28+,29-,32-/m1/s1
SMILES: C[C@@H]1[C@@H]2[C@H](C[C@@]34C[C@](CC[C@@H]3[C@@]25CC[C@]1(OC5)O)(C=C4)C)O
InChI: InChI=1S/C19H28O3/c1-12-15-13(20)9-17-6-5-16(2,10-17)4-3-14(17)18(15)7-8-19(12,21)22-11-18/h5-6,12-15,20-21H,3-4,7-11H2,1-2H3/t12-,13+,14+,15-,16-,17+,18+,19-/m1/s1
SMILES: C[C@@H](CCCC(C)(C)O)[C@H]1CCC[C@H]2[C@@]1(CCCC2=O)C
InChI: InChI=1S/C19H34O2/c1-14(8-6-12-18(2,3)21)15-9-5-10-16-17(20)11-7-13-19(15,16)4/h14-16,21H,5-13H2,1-4H3/t14-,15+,16+,19+/m0/s1
SMILES: C[C@H]1CCCC[C@@H]1N2C(=O)C(=O)N(C2=O)CC(=O)NC3=CC(=CC=C3)OC
InChI: InChI=1S/C19H23N3O5/c1-12-6-3-4-9-15(12)22-18(25)17(24)21(19(22)26)11-16(23)20-13-7-5-8-14(10-13)27-2/h5,7-8,10,12,15H,3-4,6,9,11H2,1-2H3,(H,20,23)/t12-,15-/m0/s1
SMILES: CCC1(C[C@H](C2=C(C1)C(=C3C(=C2O)C(=O)C4=C(C3=O)C=CC=C4O)O)O[C@H]5C[C@@H]([C@@H]([C@@H](O5)C)O)N(C)C)O
InChI: InChI=1S/C28H33NO9/c1-5-28(36)10-14-20(17(11-28)38-18-9-15(29(3)4)23(31)12(2)37-18)27(35)22-21(25(14)33)24(32)13-7-6-8-16(30)19(13)26(22)34/h6-8,12,15,17-18,23,30-31,33,35-36H,5,9-11H2,1-4H3/t12-,15-,17+,18-,23+,28?/m0/s1
SMILES: CCCCCCCCCCCCCC(=O)O.C([C@@H]1[C@H]([C@@H]([C@@](O1)(CO)[C@]2([C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O)O)O
InChI: InChI=1S/C14H28O2.C12H22O11/c1-2-3-4-5-6-7-8-9-10-11-12-13-14(15)16;13-1-4-6(16)8(18)10(20)12(21,23-4)11(3-15)9(19)7(17)5(2-14)22-11/h2-13H2,1H3,(H,15,16);4-10,13-21H,1-3H2/t;4-,5-,6-,7-,8+,9+,10-,11+,12-/m.1/s1
SMILES: CC(C1CC[C@@H]2[C@@]1(C(=O)C[C@H]3[C@H]2CCC4=CC(=O)C=C[C@]34C)C)C(=O)OC
InChI: InChI=1S/C23H30O4/c1-13(21(26)27-4)17-7-8-18-16-6-5-14-11-15(24)9-10-22(14,2)19(16)12-20(25)23(17,18)3/h9-11,13,16-19H,5-8,12H2,1-4H3/t13?,16-,17?,18-,19-,22-,23+/m0/s1
SMILES: CC1=CC(=CC(=C1)OC2=CC=C(C=C2)NC(=O)[C@@H]3CC=CC[C@H]3C(=O)O)C
InChI: InChI=1S/C22H23NO4/c1-14-11-15(2)13-18(12-14)27-17-9-7-16(8-10-17)23-21(24)19-5-3-4-6-20(19)22(25)26/h3-4,7-13,19-20H,5-6H2,1-2H3,(H,23,24)(H,25,26)/t19-,20-/m1/s1
SMILES: CN1[C@H]2[C@@H]1[C@@H]([C@H]([C@@H]([C@H]2COCC3=CC=CC=C3)OCC4=CC=CC=C4)OCC5=CC=CC=C5)OCC6=CC=CC=C6
InChI: InChI=1S/C36H39NO4/c1-37-32-31(26-38-22-27-14-6-2-7-15-27)34(39-23-28-16-8-3-9-17-28)36(41-25-30-20-12-5-13-21-30)35(33(32)37)40-24-29-18-10-4-11-19-29/h2-21,31-36H,22-26H2,1H3/t31-,32+,33+,34+,35-,36-,37?/m0/s1
SMILES: C[C@@H]1CC[C@]2([C@@H]([C@@]1(C)CC/C(=C/COC(=O)C)/COC(=O)C)CCC=C2C(=O)O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)C
InChI: InChI=1S/C38H54O15/c1-21-13-16-38(9)29(11-10-12-31(38)37(21,8)17-14-28(19-47-23(3)40)15-18-46-22(2)39)35(45)53-36-34(51-27(7)44)33(50-26(6)43)32(49-25(5)42)30(52-36)20-48-24(4)41/h11,15,21,30-34,36H,10,12-14,16-20H2,1-9H3/b28-15-/t21-,30-,31-,32+,33+,34-,36+,37+,38-/m1/s1
SMILES: C[C@@H]1CCC=C([C@@]1(C)CC/C(=C/C(=O)NC2CCCCNC2=O)/C)C
InChI: InChI=1S/C21H34N2O2/c1-15(11-12-21(4)16(2)8-7-9-17(21)3)14-19(24)23-18-10-5-6-13-22-20(18)25/h8,14,17-18H,5-7,9-13H2,1-4H3,(H,22,25)(H,23,24)/b15-14+/t17-,18?,21-/m1/s1
SMILES: C[C@H]1CCCC[C@@H]1NC(=O)CN2C(=O)C3=C(C2=O)C(=CC=C3)[N+](=O)[O-]
InChI: InChI=1S/C17H19N3O5/c1-10-5-2-3-7-12(10)18-14(21)9-19-16(22)11-6-4-8-13(20(24)25)15(11)17(19)23/h4,6,8,10,12H,2-3,5,7,9H2,1H3,(H,18,21)/t10-,12-/m0/s1
SMILES: C=CCOC1=CC=C(C=C1)[C@H]2[C@H]3CC=C[C@@H]3C4=C(N2)C=CC(=C4)C(=O)O
InChI: InChI=1S/C22H21NO3/c1-2-12-26-16-9-6-14(7-10-16)21-18-5-3-4-17(18)19-13-15(22(24)25)8-11-20(19)23-21/h2-4,6-11,13,17-18,21,23H,1,5,12H2,(H,24,25)/t17-,18-,21-/m0/s1
SMILES: CCOC1=CC=C(C=C1)N2C(=O)[C@H]3[C@H](N4CCCN4[C@@H]3C2=O)C5=CC=CC=C5
InChI: InChI=1S/C22H23N3O3/c1-2-28-17-11-9-16(10-12-17)25-21(26)18-19(15-7-4-3-5-8-15)23-13-6-14-24(23)20(18)22(25)27/h3-5,7-12,18-20H,2,6,13-14H2,1H3/t18-,19+,20-/m0/s1
SMILES: C1=NC2=C(N1)C(=NC=N2)S[C@H]3[C@H]([C@@H]([C@@H]([C@@H](O3)CO)O)O)O
InChI: InChI=1S/C11H14N4O5S/c16-1-4-6(17)7(18)8(19)11(20-4)21-10-5-9(13-2-12-5)14-3-15-10/h2-4,6-8,11,16-19H,1H2,(H,12,13,14,15)/t4-,6+,7+,8-,11-/m0/s1
SMILES: C[C@@]1(OC[C@@H]2[C@@H](O1)[C@@H]([C@H]([C@@H](O2)OCC3=CC=CC=C3)OCC4=CC=CC=C4)OC)C(=O)OC
InChI: InChI=1S/C25H30O8/c1-25(24(26)28-3)31-16-19-20(33-25)21(27-2)22(29-14-17-10-6-4-7-11-17)23(32-19)30-15-18-12-8-5-9-13-18/h4-13,19-23H,14-16H2,1-3H3/t19-,20-,21+,22-,23-,25+/m1/s1
SMILES: C1C[C@H]2C[C@@H]1[C@H]([C@H]2C(=O)O)C(=O)NC3=CC4=CC=CC=C4C=C3
InChI: InChI=1S/C19H19NO3/c21-18(16-13-5-6-14(9-13)17(16)19(22)23)20-15-8-7-11-3-1-2-4-12(11)10-15/h1-4,7-8,10,13-14,16-17H,5-6,9H2,(H,20,21)(H,22,23)/t13-,14+,16-,17+/m1/s1
SMILES: COC1=CC=C(C=C1)C(=O)OC[C@@H]2CCC[NH+]3[C@@H]2CCCC3
InChI: InChI=1S/C18H25NO3/c1-21-16-9-7-14(8-10-16)18(20)22-13-15-5-4-12-19-11-3-2-6-17(15)19/h7-10,15,17H,2-6,11-13H2,1H3/p+1/t15-,17+/m0/s1
SMILES: CC1=CC(=O)C2=C(C1=O)C[C@H]3[C@@H]4[C@H](CC=C3[C@@H]2C5=C(C=C(C=C5OC)O)OC)C(=O)N(C4=O)O
InChI: InChI=1S/C25H23NO8/c1-10-6-16(28)20-15(23(10)29)9-14-12(4-5-13-19(14)25(31)26(32)24(13)30)21(20)22-17(33-2)7-11(27)8-18(22)34-3/h4,6-8,13-14,19,21,27,32H,5,9H2,1-3H3/t13-,14+,19-,21-/m0/s1
SMILES: C[C@H](/C=C/C(C(=C)C)C(C)(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@@H](C=C4[C@@]3(CC[C@@H](C4)O)C)O)C
InChI: InChI=1S/C31H50O2/c1-19(2)23(29(4,5)6)10-9-20(3)24-11-12-25-28-26(14-16-31(24,25)8)30(7)15-13-22(32)17-21(30)18-27(28)33/h9-10,18,20,22-28,32-33H,1,11-17H2,2-8H3/b10-9+/t20-,22+,23?,24-,25+,26+,27-,28+,30+,31-/m1/s1
SMILES: C1CN([C@H]([C@@H]1O)[C@H]([C@@H]([C@H](CO)O)O)O)C(=O)OCC2=CC=CC=C2
InChI: InChI=1S/C16H23NO7/c18-8-12(20)14(21)15(22)13-11(19)6-7-17(13)16(23)24-9-10-4-2-1-3-5-10/h1-5,11-15,18-22H,6-9H2/t11-,12+,13-,14-,15-/m1/s1
SMILES: CCN1C(=NN=C1SCC(=O)N[C@@H]2CCCC[C@H]2C)C3=CC=C(C=C3)S(=O)(=O)N(CC)CC
InChI: InChI=1S/C23H35N5O3S2/c1-5-27(6-2)33(30,31)19-14-12-18(13-15-19)22-25-26-23(28(22)7-3)32-16-21(29)24-20-11-9-8-10-17(20)4/h12-15,17,20H,5-11,16H2,1-4H3,(H,24,29)/t17-,20-/m1/s1
SMILES: CO[C@H]1[C@H](C2=C(C=CC=C2O)C34C1C5=C6C3(O4)CCC(=O)C6=C(C=C5)O)O
InChI: InChI=1S/C21H18O6/c1-26-19-17-9-5-6-12(23)15-13(24)7-8-20(16(9)15)21(17,27-20)10-3-2-4-11(22)14(10)18(19)25/h2-6,17-19,22-23,25H,7-8H2,1H3/t17?,18-,19+,20?,21?/m0/s1
SMILES: C[C@@H]1C[C@H]1C(=O)NC2=C(C=CC(=C2)S(=O)(=O)N3CCCCCC3)OC
InChI: InChI=1S/C18H26N2O4S/c1-13-11-15(13)18(21)19-16-12-14(7-8-17(16)24-2)25(22,23)20-9-5-3-4-6-10-20/h7-8,12-13,15H,3-6,9-11H2,1-2H3,(H,19,21)/t13-,15-/m1/s1