EdisonScientific/glyph-datasets huggingface dataset:
SMILES: CC(C)CC(=O)C1=C(C=C(C=C1O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O
InChI: InChI=1S/C17H24O9/c1-7(2)3-9(20)13-10(21)4-8(19)5-11(13)25-17-16(24)15(23)14(22)12(6-18)26-17/h4-5,7,12,14-19,21-24H,3,6H2,1-2H3/t12-,14-,15+,16-,17-/m1/s1
SMILES: CCCCCCC(C)CCCCCCCCCOC[C@@H](COC1[C@H]([C@@H]([C@H]([C@@H]1OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)CCCCCCCC(C)CCCCC
InChI: InChI=1S/C48H86O12/c1-9-11-13-23-29-37(4)31-24-18-15-14-16-21-27-33-54-34-42(60-43(53)32-26-20-17-19-25-30-36(3)28-22-12-10-2)35-55-44-45(56-38(5)49)47(58-40(7)51)48(59-41(8)52)46(44)57-39(6)50/h36-37,42,44-48H,9-35H2,1-8H3/t36?,37?,42-,45+,46+,47-,48-/m0/s1
SMILES: C[C@]12CCC3C([C@]1(CC[C@@H]2C4=CC(=O)OC4)O)CCC5[C@@]3(CC[C@H](C5)N(C6[C@@H]([C@@H]([C@@H]([C@H](O6)CO)O)O)O)OC)C
InChI: InChI=1S/C30H47NO9/c1-28-9-6-18(31(38-3)27-26(36)25(35)24(34)22(14-32)40-27)13-17(28)4-5-21-20(28)7-10-29(2)19(8-11-30(21,29)37)16-12-23(33)39-15-16/h12,17-22,24-27,32,34-37H,4-11,13-15H2,1-3H3/t17?,18-,19-,20?,21?,22-,24-,25-,26-,27?,28+,29-,30+/m1/s1
SMILES: C[C@@H]1CCC[C@@H]([C@@H]1C)NC(=O)COC(=O)C2=C(C=CC(=C2)S(=O)(=O)N)Cl
InChI: InChI=1S/C17H23ClN2O5S/c1-10-4-3-5-15(11(10)2)20-16(21)9-25-17(22)13-8-12(26(19,23)24)6-7-14(13)18/h6-8,10-11,15H,3-5,9H2,1-2H3,(H,20,21)(H2,19,23,24)/t10-,11-,15+/m1/s1
SMILES: CCC(CC)NS(=O)(=O)C1=CC=C(C=C1)C(=O)N[C@H]2CCCC[C@H]2NC(=O)CNC(=O)C3=CC(=CC=C3)C(F)(F)F
InChI: InChI=1S/C28H35F3N4O5S/c1-3-21(4-2)35-41(39,40)22-14-12-18(13-15-22)27(38)34-24-11-6-5-10-23(24)33-25(36)17-32-26(37)19-8-7-9-20(16-19)28(29,30)31/h7-9,12-16,21,23-24,35H,3-6,10-11,17H2,1-2H3,(H,32,37)(H,33,36)(H,34,38)/t23-,24+/m1/s1
SMILES: C1=CC=C(C=C1)N2[C@@H]([C@@H](C(=N2)C3=CC=C(C=C3)Cl)N4C=CN=C4)C5=C(C=C(C=C5)Cl)Cl
InChI: InChI=1S/C24H17Cl3N4/c25-17-8-6-16(7-9-17)22-24(30-13-12-28-15-30)23(20-11-10-18(26)14-21(20)27)31(29-22)19-4-2-1-3-5-19/h1-15,23-24H/t23-,24-/m1/s1
SMILES: C[C@H]1CCCC[C@@H]1NC(=O)NC(=O)COC(=O)COC2=CC=CC=C2C#N
InChI: InChI=1S/C19H23N3O5/c1-13-6-2-4-8-15(13)21-19(25)22-17(23)11-27-18(24)12-26-16-9-5-3-7-14(16)10-20/h3,5,7,9,13,15H,2,4,6,8,11-12H2,1H3,(H2,21,22,23,25)/t13-,15-/m0/s1
SMILES: C[C@@H]([C@H]1[C@H]2N(C1=O)C(=C(S2)COC)C(=O)OCC=C)O
InChI: InChI=1S/C13H17NO5S/c1-4-5-19-13(17)10-8(6-18-3)20-12-9(7(2)15)11(16)14(10)12/h4,7,9,12,15H,1,5-6H2,2-3H3/t7-,9+,12-/m0/s1
SMILES: C1=NC2=C(N(C(=N)N=C2N1[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)O)N
InChI: InChI=1S/C10H14N6O5/c11-7-4-8(14-10(12)16(7)20)15(2-13-4)9-6(19)5(18)3(1-17)21-9/h2-3,5-6,9,12,17-20H,1,11H2/t3-,5-,6-,9-/m1/s1
SMILES: C1=CC=C2C(=C1)C=CC3=NC4=C(C=C32)C5=CC=CC=C5[C@H]([C@@H]4O)O
InChI: InChI=1S/C21H15NO2/c23-20-15-8-4-3-7-14(15)17-11-16-13-6-2-1-5-12(13)9-10-18(16)22-19(17)21(20)24/h1-11,20-21,23-24H/t20-,21-/m1/s1
SMILES: CC(=O)N[C@@H]1[C@H](C[C@@](O[C@H]1[C@@H]([C@@H](CO)O)O)(C(=O)O)SC[C@@H]2[C@H]([C@H](C(O2)OC)O)O)O
InChI: InChI=1S/C17H29NO12S/c1-6(20)18-10-7(21)3-17(16(26)27,30-14(10)11(23)8(22)4-19)31-5-9-12(24)13(25)15(28-2)29-9/h7-15,19,21-25H,3-5H2,1-2H3,(H,18,20)(H,26,27)/t7-,8+,9+,10+,11+,12+,13+,14+,15?,17-/m0/s1
SMILES: COC1=CC=CC(=C1)N2C(=O)[C@H]3[C@H](N(O[C@H]3C2=O)C4=CC=C(C=C4)Cl)C5=CC=CS5
InChI: InChI=1S/C22H17ClN2O4S/c1-28-16-5-2-4-15(12-16)24-21(26)18-19(17-6-3-11-30-17)25(29-20(18)22(24)27)14-9-7-13(23)8-10-14/h2-12,18-20H,1H3/t18-,19+,20+/m0/s1
SMILES: C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)[C@@H](CC4=C3C=CC(=C4)O)CCCCCCCCCSCCCC(C(F)(F)F)(F)F
InChI: InChI=1S/C32H47F5O2S/c1-30-17-15-26-25-12-11-24(38)21-23(25)20-22(29(26)27(30)13-14-28(30)39)10-7-5-3-2-4-6-8-18-40-19-9-16-31(33,34)32(35,36)37/h11-12,21-22,26-29,38-39H,2-10,13-20H2,1H3/t22-,26-,27+,28+,29-,30+/m1/s1
SMILES: C[C@]12CCCC[C@@H]1C3=CC=CC=C3C(=[NH+]CC(=O)[O-])N2
InChI: InChI=1S/C16H20N2O2/c1-16-9-5-4-8-13(16)11-6-2-3-7-12(11)15(18-16)17-10-14(19)20/h2-3,6-7,13H,4-5,8-10H2,1H3,(H,17,18)(H,19,20)/t13-,16+/m1/s1
SMILES: C1CCN(CC1)CCCN2[C@@H]([C@@H](C2=O)NC(=O)C3=CC=CC=C3)C4=CC=CC=C4
InChI: InChI=1S/C24H29N3O2/c28-23(20-13-6-2-7-14-20)25-21-22(19-11-4-1-5-12-19)27(24(21)29)18-10-17-26-15-8-3-9-16-26/h1-2,4-7,11-14,21-22H,3,8-10,15-18H2,(H,25,28)/t21-,22+/m0/s1
SMILES: CC[C@@H](C)N1C[C@@]23C=C[C@@H](O2)[C@@H]([C@@H]3C1=O)C(=O)O
InChI: InChI=1S/C13H17NO4/c1-3-7(2)14-6-13-5-4-8(18-13)9(12(16)17)10(13)11(14)15/h4-5,7-10H,3,6H2,1-2H3,(H,16,17)/t7-,8-,9+,10-,13-/m1/s1
SMILES: C[C@H]1CCC[C@@H]([C@@H]1C)NC(=O)[C@@H](C)OC(=O)CCC2=CC(=C(C(=C2)OC)OC)OC
InChI: InChI=1S/C23H35NO6/c1-14-8-7-9-18(15(14)2)24-23(26)16(3)30-21(25)11-10-17-12-19(27-4)22(29-6)20(13-17)28-5/h12-16,18H,7-11H2,1-6H3,(H,24,26)/t14-,15+,16+,18-/m0/s1
SMILES: C1C=C[C@H]2[C@@H]1[C@@H](NC3=C2C=CC=C3Cl)C4=C(C(=CC=C4)Cl)Cl
InChI: InChI=1S/C18H14Cl3N/c19-14-8-3-7-13(16(14)21)17-11-5-1-4-10(11)12-6-2-9-15(20)18(12)22-17/h1-4,6-11,17,22H,5H2/t10-,11+,17+/m0/s1
SMILES: CCCCN1C(=O)[C@H]2[C@@H](C1=O)[C@]([NH2+][C@H]2C3=C(C=C(C=C3)OC)O)(C)C(=O)[O-]
InChI: InChI=1S/C19H24N2O6/c1-4-5-8-21-16(23)13-14(17(21)24)19(2,18(25)26)20-15(13)11-7-6-10(27-3)9-12(11)22/h6-7,9,13-15,20,22H,4-5,8H2,1-3H3,(H,25,26)/t13-,14-,15-,19+/m0/s1
SMILES: C1CC1NC2=C3C(=NC=N2)N(C=N3)[C@H]4[C@@H]5C[C@H]([C@@H]4O)C(C5)(CO)CO
InChI: InChI=1S/C17H23N5O3/c23-5-17(6-24)4-9-3-11(17)14(25)13(9)22-8-20-12-15(21-10-1-2-10)18-7-19-16(12)22/h7-11,13-14,23-25H,1-6H2,(H,18,19,21)/t9-,11-,13+,14+/m1/s1
SMILES: C[C@H]1CCCC[C@@]12C(=O)N(C(=O)N2)CC(=O)O[C@@H](C)C(=O)NC3=CC=C(C=C3)C#N
InChI: InChI=1S/C21H24N4O5/c1-13-5-3-4-10-21(13)19(28)25(20(29)24-21)12-17(26)30-14(2)18(27)23-16-8-6-15(11-22)7-9-16/h6-9,13-14H,3-5,10,12H2,1-2H3,(H,23,27)(H,24,29)/t13-,14-,21-/m0/s1
SMILES: C[C@H](C1=CC=C(C=C1)N2C=NC=N2)N(C)CN3C(=O)[C@@H]4CCCC[C@@H]4C3=O
InChI: InChI=1S/C20H25N5O2/c1-14(15-7-9-16(10-8-15)25-12-21-11-22-25)23(2)13-24-19(26)17-5-3-4-6-18(17)20(24)27/h7-12,14,17-18H,3-6,13H2,1-2H3/t14-,17-,18+/m1/s1
SMILES: C1=CC=C(C=C1)CCN2C(=O)[C@H]3[C@@H](C=C[C@@H]([C@H]3C2=O)C4=CC=CC=C4)C5=CC=CC=C5
InChI: InChI=1S/C28H25NO2/c30-27-25-23(21-12-6-2-7-13-21)16-17-24(22-14-8-3-9-15-22)26(25)28(31)29(27)19-18-20-10-4-1-5-11-20/h1-17,23-26H,18-19H2/t23-,24+,25-,26+
SMILES: CCCCC(=O)N(C[C@H]1CCCO1)[C@@H]2CC(=C[C@@H]([C@H]2O)OC3=C(C=C(C=C3I)C=O)OC)C(=O)NCCO
InChI: InChI=1S/C27H37IN2O8/c1-3-4-7-24(33)30(15-19-6-5-10-37-19)21-13-18(27(35)29-8-9-31)14-22(25(21)34)38-26-20(28)11-17(16-32)12-23(26)36-2/h11-12,14,16,19,21-22,25,31,34H,3-10,13,15H2,1-2H3,(H,29,35)/t19-,21-,22+,25+/m1/s1
SMILES: C[C@H]1[C@@H]([C@@H]2[C@H]([C@@H](O1)OC)OC(O2)(C)C)O[C@H]3[C@@H]([C@H]([C@@H]4[C@H](O3)CO[C@@](O4)(CC5=CC=CC=C5I)C#N)OC(=O)C6=CC=CC=C6)OC(=O)C7=CC=CC=C7
InChI: InChI=1S/C39H40INO12/c1-22-28(31-33(36(44-4)46-22)52-38(2,3)51-31)50-37-32(49-35(43)24-15-9-6-10-16-24)30(48-34(42)23-13-7-5-8-14-23)29-27(47-37)20-45-39(21-41,53-29)19-25-17-11-12-18-26(25)40/h5-18,22,27-33,36-37H,19-20H2,1-4H3/t22-,27+,28-,29-,30-,31+,32+,33+,36+,37-,39+/m0/s1
SMILES: COC1=CC=CC=C1C(=O)N=C2N([C@@H]3CS(=O)(=O)C[C@@H]3S2)C4=CC=CC=C4
InChI: InChI=1S/C19H18N2O4S2/c1-25-16-10-6-5-9-14(16)18(22)20-19-21(13-7-3-2-4-8-13)15-11-27(23,24)12-17(15)26-19/h2-10,15,17H,11-12H2,1H3/t15-,17+/m1/s1
SMILES: CC1([C@@]2(CC[C@]1([C@@H]2Br)C(=O)NC3=CC=C(C=C3)SC(F)F)C(Br)Br)C
InChI: InChI=1S/C17H18Br3F2NOS/c1-15(2)16(12(19)20)7-8-17(15,11(16)18)13(24)23-9-3-5-10(6-4-9)25-14(21)22/h3-6,11-12,14H,7-8H2,1-2H3,(H,23,24)/t11-,16-,17+/m1/s1
SMILES: CSCC(=O)N1CC[C@@H]([C@H]1C(=O)N2CCC[C@@H]2C(=O)N)NC(=O)NCC=C
InChI: InChI=1S/C17H27N5O4S/c1-3-7-19-17(26)20-11-6-9-22(13(23)10-27-2)14(11)16(25)21-8-4-5-12(21)15(18)24/h3,11-12,14H,1,4-10H2,2H3,(H2,18,24)(H2,19,20,26)/t11-,12+,14-/m0/s1
SMILES: C[C@]1(CCC[C@@]2([C@@H]1CC[C@]34[C@H]2CC[C@@H](C3)[C@@](C4)(CO)O)C)C=O
InChI: InChI=1S/C20H32O3/c1-17(12-21)7-3-8-18(2)15(17)6-9-19-10-14(4-5-16(18)19)20(23,11-19)13-22/h12,14-16,22-23H,3-11,13H2,1-2H3/t14-,15+,16-,17-,18+,19-,20+/m0/s1
SMILES: C1C=C[C@@H]2[C@@H]1[C@@H](NC3=C2C=C(C=C3)Cl)C(=O)O
InChI: InChI=1S/C13H12ClNO2/c14-7-4-5-11-10(6-7)8-2-1-3-9(8)12(15-11)13(16)17/h1-2,4-6,8-9,12,15H,3H2,(H,16,17)/t8-,9-,12-/m1/s1
SMILES: CC(=CCO[C@H](COCC=C)[C@@H]1[C@@H]([C@@H]2[C@H](O1)OC(O2)(C)C)OCC(=C)C)C
InChI: InChI=1S/C21H34O6/c1-8-10-22-13-16(23-11-9-14(2)3)17-18(24-12-15(4)5)19-20(25-17)27-21(6,7)26-19/h8-9,16-20H,1,4,10-13H2,2-3,5-7H3/t16-,17-,18+,19-,20-/m1/s1
SMILES: C[C@@H]1CCCC[C@@H]1NC(=O)[C@@H](C)OC(=O)COC2=CC=CC=C2[N+](=O)[O-]
InChI: InChI=1S/C18H24N2O6/c1-12-7-3-4-8-14(12)19-18(22)13(2)26-17(21)11-25-16-10-6-5-9-15(16)20(23)24/h5-6,9-10,12-14H,3-4,7-8,11H2,1-2H3,(H,19,22)/t12-,13-,14+/m1/s1
SMILES: C[C@H]1CCC[C@@H]([C@H]1C)NC(=O)COC(=O)C2=CC(=C(C=C2)C)N
InChI: InChI=1S/C18H26N2O3/c1-11-5-4-6-16(13(11)3)20-17(21)10-23-18(22)14-8-7-12(2)15(19)9-14/h7-9,11,13,16H,4-6,10,19H2,1-3H3,(H,20,21)/t11-,13-,16-/m0/s1
SMILES: CCOC(=O)[C@]12[C@@H]3C4C1C5C4[C@]([C@H]5N=C2OC)(C(=N3)OC)C(=O)OCC
InChI: InChI=1S/C18H22N2O6/c1-5-25-15(21)17-9-7-10-8(9)12(20-13(17)23-3)18(10,16(22)26-6-2)14(24-4)19-11(7)17/h7-12H,5-6H2,1-4H3/t7?,8?,9?,10?,11-,12-,17-,18-/m0/s1
SMILES: CCCN1C(=NN=N1)COC(=O)CN2C(=O)[C@]3(CCCC[C@@H]3C)NC2=O
InChI: InChI=1S/C16H24N6O4/c1-3-8-22-12(18-19-20-22)10-26-13(23)9-21-14(24)16(17-15(21)25)7-5-4-6-11(16)2/h11H,3-10H2,1-2H3,(H,17,25)/t11-,16+/m0/s1
SMILES: CC(=O)O[C@@H]1[C@H]([C@H](C2=C([C@H]1OC(=O)C)C=CC3=C2C4=CC=CC=C4C=C3)OC(C(F)(F)F)C(F)(F)F)OC(=O)C
InChI: InChI=1S/C27H22F6O7/c1-12(34)37-21-18-11-10-16-9-8-15-6-4-5-7-17(15)19(16)20(18)22(40-25(26(28,29)30)27(31,32)33)24(39-14(3)36)23(21)38-13(2)35/h4-11,21-25H,1-3H3/t21-,22+,23+,24+/m1/s1
SMILES: C1CC[C@@H]2C/C(=N/NC(=O)COC3=CC=C(C=C3)C#N)/CC[C@@H]2C1
InChI: InChI=1S/C19H23N3O2/c20-12-14-5-9-18(10-6-14)24-13-19(23)22-21-17-8-7-15-3-1-2-4-16(15)11-17/h5-6,9-10,15-16H,1-4,7-8,11,13H2,(H,22,23)/b21-17+/t15-,16+/m0/s1
SMILES: CC(=O)C1C(CC2C1(CCC3C2CC=C4C3(CCC(C4)OC5[C@H]([C@H]([C@H]([C@H](O5)CO)O)O)NC(=O)C)C)C)C6=C(C=CC(=C6)OC)OC
InChI: InChI=1S/C37H53NO9/c1-19(40)31-26(25-16-22(44-5)8-10-29(25)45-6)17-28-24-9-7-21-15-23(11-13-36(21,3)27(24)12-14-37(28,31)4)46-35-32(38-20(2)41)34(43)33(42)30(18-39)47-35/h7-8,10,16,23-24,26-28,30-35,39,42-43H,9,11-15,17-18H2,1-6H3,(H,38,41)/t23?,24?,26?,27?,28?,30-,31?,32+,33+,34-,35?,36?,37?/m1/s1
SMILES: C[C@@H]1CCCC[C@H]1NC(=O)COC(=O)C2=C(C=CC(=C2)[N+](=O)[O-])NC
InChI: InChI=1S/C17H23N3O5/c1-11-5-3-4-6-14(11)19-16(21)10-25-17(22)13-9-12(20(23)24)7-8-15(13)18-2/h7-9,11,14,18H,3-6,10H2,1-2H3,(H,19,21)/t11-,14-/m1/s1
SMILES: C[C@]12[C@@]34CCCC[C@]3([C@@]1(C[C@@H]4O[Si](C)(C)C(C)(C)C)COC(=O)O2)CO
InChI: InChI=1S/C20H34O5Si/c1-16(2,3)26(5,6)25-14-11-19-13-23-15(22)24-17(19,4)20(14)10-8-7-9-18(19,20)12-21/h14,21H,7-13H2,1-6H3/t14-,17+,18+,19-,20-/m0/s1
SMILES: C1=CC=C(C=C1)COC2[C@@H]([C@@H]([C@H]([C@@H]2O)O)O)O
InChI: InChI=1S/C12H16O5/c13-8-9(14)11(16)12(10(8)15)17-6-7-4-2-1-3-5-7/h1-5,8-16H,6H2/t8-,9-,10-,11+,12?/m1/s1
SMILES: C[C@H](CCC(=O)OC)C1CC[C@@H]2[C@@]1(C(=O)C[C@H]3[C@H]2C(=O)CC4[C@@]3(CCC(=O)C4)C)C
InChI: InChI=1S/C25H36O5/c1-14(5-8-22(29)30-4)17-6-7-18-23-19(13-21(28)25(17,18)3)24(2)10-9-16(26)11-15(24)12-20(23)27/h14-15,17-19,23H,5-13H2,1-4H3/t14-,15?,17?,18+,19+,23+,24+,25-/m1/s1
SMILES: CC1CCC(C1)SC2CC(C(C2)(C)C)CC3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O
InChI: InChI=1S/C20H36O5S/c1-11-4-5-13(6-11)26-14-7-12(20(2,3)9-14)8-15-17(22)19(24)18(23)16(10-21)25-15/h11-19,21-24H,4-10H2,1-3H3/t11?,12?,13?,14?,15?,16-,17+,18+,19-/m1/s1
SMILES: C1C=C2[C@@H](C[C@@H]3[C@H]([C@H]2C4=COC5=C(C4)C=C(C=C5)O)C(=O)N(C3=O)CC6=CC=CS6)[C@@H]7[C@H]1C(=O)N(C7=O)CC8=CC=CS8
InChI: InChI=1S/C33H28N2O6S2/c36-19-5-8-26-17(12-19)11-18(16-41-26)27-22-6-7-23-28(32(39)34(30(23)37)14-20-3-1-9-42-20)24(22)13-25-29(27)33(40)35(31(25)38)15-21-4-2-10-43-21/h1-6,8-10,12,16,23-25,27-29,36H,7,11,13-15H2/t23-,24+,25+,27-,28-,29+/m0/s1
SMILES: CC1=CC=CC=C1N2C(=O)[C@H]3[C@@H](N(O[C@@H]3C2=O)C4=CC=CC=C4)C5=CC(=CC=C5)Cl
InChI: InChI=1S/C24H19ClN2O3/c1-15-8-5-6-13-19(15)26-23(28)20-21(16-9-7-10-17(25)14-16)27(30-22(20)24(26)29)18-11-3-2-4-12-18/h2-14,20-22H,1H3/t20-,21-,22-/m0/s1
SMILES: C1[C@H]([C@H](O[C@H]1N2C=CC(=NC2=O)N)COC(C3=CC=CC=C3)(C4=CC=CC=C4)C5=CC=CC=C5)O
InChI: InChI=1S/C28H27N3O4/c29-25-16-17-31(27(33)30-25)26-18-23(32)24(35-26)19-34-28(20-10-4-1-5-11-20,21-12-6-2-7-13-21)22-14-8-3-9-15-22/h1-17,23-24,26,32H,18-19H2,(H2,29,30,33)/t23-,24-,26-/m1/s1
SMILES: CC(=O)N1[C@H]([C@H]2CCC3=CC=CC=C3C2=N1)C4=CC=C(C=C4)OC
InChI: InChI=1S/C20H20N2O2/c1-13(23)22-20(15-7-10-16(24-2)11-8-15)18-12-9-14-5-3-4-6-17(14)19(18)21-22/h3-8,10-11,18,20H,9,12H2,1-2H3/t18-,20-/m0/s1
SMILES: CCCCCCCCCCCCCCCCCCN(C1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)C(=O)CCCCCCCCCCCCC
InChI: InChI=1S/C38H75NO6/c1-3-5-7-9-11-13-15-16-17-18-19-21-23-25-27-29-31-39(38-37(44)36(43)35(42)33(32-40)45-38)34(41)30-28-26-24-22-20-14-12-10-8-6-4-2/h33,35-38,40,42-44H,3-32H2,1-2H3/t33-,35-,36+,37-,38?/m1/s1
SMILES: CCCCCCC1(OCCO1)CCCCC(C/C=C/[C@H]2[C@@H](OC(O2)(C)C)[C@H]3[C@@](COC(O3)(C)C)(COCC4=CC=CC=C4)NC(=O)OC(C)(C)C)S(=O)(=O)C5=CC=CC=C5
InChI: InChI=1S/C47H71NO11S/c1-9-10-11-19-29-47(53-31-32-54-47)30-20-18-26-38(60(50,51)37-24-16-13-17-25-37)27-21-28-39-40(57-45(7,8)56-39)41-46(35-55-44(5,6)58-41,48-42(49)59-43(2,3)4)34-52-33-36-22-14-12-15-23-36/h12-17,21-25,28,38-41H,9-11,18-20,26-27,29-35H2,1-8H3,(H,48,49)/b28-21+/t38?,39-,40+,41-,46-/m0/s1
SMILES: CC1=CN(C(=O)NC1=O)[C@H]2[C@H]([C@H]3[C@H](O2)CO[Si](O[Si](O3)(C(C)C)C(C)C)(C(C)C)C(C)C)N
InChI: InChI=1S/C22H41N3O6Si2/c1-12(2)32(13(3)4)28-11-17-19(30-33(31-32,14(5)6)15(7)8)18(23)21(29-17)25-10-16(9)20(26)24-22(25)27/h10,12-15,17-19,21H,11,23H2,1-9H3,(H,24,26,27)/t17-,18+,19-,21-/m1/s1
SMILES: C[C@@H]1CC(=O)[C@H]([C@@H](O1)O[C@@H]2[C@H](C3=CC4=C(C(=C3C5=C2C=C(C(=C5O)C(=O)N[C@H](C)C(=O)O)C)O)C(=O)C6=C(C4=O)C(=CC(=C6)OC)O)O)O
InChI: InChI=1S/C34H31NO14/c1-10-5-17-23(29(42)20(10)32(44)35-12(3)33(45)46)22-15(27(40)31(17)49-34-28(41)19(37)6-11(2)48-34)9-16-24(30(22)43)26(39)14-7-13(47-4)8-18(36)21(14)25(16)38/h5,7-9,11-12,27-28,31,34,36,40-43H,6H2,1-4H3,(H,35,44)(H,45,46)/t11-,12-,27+,28-,31+,34+/m1/s1
SMILES: C[C@H]1C[C@@]([C@@H](C[NH+]1C)C)(C#CC#CC(C)(C)OCCC#N)O
InChI: InChI=1S/C18H26N2O2/c1-15-14-20(5)16(2)13-18(15,21)10-7-6-9-17(3,4)22-12-8-11-19/h15-16,21H,8,12-14H2,1-5H3/p+1/t15-,16+,18-/m1/s1
SMILES: CC1=C(SC[C@@]2(O1)[C@@H]([C@H]([C@@H]([C@H](O2)COC(=O)C)OCC3=CC=CC=C3)OCC4=CC=CC=C4)OCC5=CC=CC=C5)C(=O)C
InChI: InChI=1S/C35H38O8S/c1-24(36)33-25(2)42-35(23-44-33)34(41-21-29-17-11-6-12-18-29)32(40-20-28-15-9-5-10-16-28)31(30(43-35)22-38-26(3)37)39-19-27-13-7-4-8-14-27/h4-18,30-32,34H,19-23H2,1-3H3/t30-,31-,32+,34-,35+/m1/s1
SMILES: C[C@@H]1CCCC[C@@H]1NC(=O)[C@@H](C)OC(=O)/C=C/C2=CC=CC=C2[N+](=O)[O-]
InChI: InChI=1S/C19H24N2O5/c1-13-7-3-5-9-16(13)20-19(23)14(2)26-18(22)12-11-15-8-4-6-10-17(15)21(24)25/h4,6,8,10-14,16H,3,5,7,9H2,1-2H3,(H,20,23)/b12-11+/t13-,14-,16+/m1/s1
SMILES: C=CCC(CC=C)C1O[C@@H]([C@H](O1)C2=CC=CC=C2)C3=CC=CC=C3
InChI: InChI=1S/C22H24O2/c1-3-11-19(12-4-2)22-23-20(17-13-7-5-8-14-17)21(24-22)18-15-9-6-10-16-18/h3-10,13-16,19-22H,1-2,11-12H2/t20-,21-/m1/s1
SMILES: C1[C@@H]([C@H](O[C@H]1N2C=C(C(=O)NC2=O)/C=C\Cl)CO)O
InChI: InChI=1S/C11H13ClN2O5/c12-2-1-6-4-14(11(18)13-10(6)17)9-3-7(16)8(5-15)19-9/h1-2,4,7-9,15-16H,3,5H2,(H,13,17,18)/b2-1-/t7-,8+,9+/m0/s1
SMILES: CC1=C(C=C(C=C1)C2=CSC(=N2)NC(=O)[C@@H]3[C@@H]4CC[C@@H](C4)[C@@H]3C(=O)O)C
InChI: InChI=1S/C20H22N2O3S/c1-10-3-4-12(7-11(10)2)15-9-26-20(21-15)22-18(23)16-13-5-6-14(8-13)17(16)19(24)25/h3-4,7,9,13-14,16-17H,5-6,8H2,1-2H3,(H,24,25)(H,21,22,23)/t13-,14+,16-,17+/m1/s1
SMILES: CCC1[C@@](C(=O)[C@H](C2=C(C[C@](O2)([C@@H](C(C(C(C(=O)O1)C)O[C@H]3C[C@@]([C@H](C(O3)C)OC=O)(C)OC)C)OC4[C@@H](C(CC(O4)C)N(C)C)OC(=O)C)C)C)C)(C)O
InChI: InChI=1S/C40H65NO14/c1-15-28-40(11,46)33(44)22(4)30-20(2)17-39(10,55-30)34(54-37-32(51-26(8)43)27(41(12)13)16-21(3)49-37)23(5)31(24(6)36(45)52-28)53-29-18-38(9,47-14)35(48-19-42)25(7)50-29/h19,21-25,27-29,31-32,34-35,37,46H,15-18H2,1-14H3/t21?,22-,23?,24?,25?,27?,28?,29-,31?,32+,34+,35-,37?,38+,39-,40+/m0/s1
SMILES: COCCN1CC[C@]23CCCC[C@H]2[C@H]1C(=O)C4=C3C=C(C=C4)O
InChI: InChI=1S/C19H25NO3/c1-23-11-10-20-9-8-19-7-3-2-4-15(19)17(20)18(22)14-6-5-13(21)12-16(14)19/h5-6,12,15,17,21H,2-4,7-11H2,1H3/t15-,17-,19+/m0/s1
SMILES: C1[C@@H]2C[C@@H]3[C@H]1[C@@H]([C@@H]2C(=O)NNC(=O)C4=CC=C(C=C4)Cl)C(=O)O3
InChI: InChI=1S/C16H15ClN2O4/c17-9-3-1-7(2-4-9)14(20)18-19-15(21)12-8-5-10-11(6-8)23-16(22)13(10)12/h1-4,8,10-13H,5-6H2,(H,18,20)(H,19,21)/t8-,10+,11-,12-,13+/m1/s1
SMILES: C[C@]12CC[C@@H]([C@@](C1C[C@@H]([C@@]3(C2C(=O)C4=C(O3)C=C(OC4=O)C5=CC=NC=C5)C)O)(C)CO)O
InChI: InChI=1S/C25H29NO7/c1-23-7-4-17(28)24(2,12-27)16(23)11-18(29)25(3)21(23)20(30)19-15(33-25)10-14(32-22(19)31)13-5-8-26-9-6-13/h5-6,8-10,16-18,21,27-29H,4,7,11-12H2,1-3H3/t16?,17-,18-,21?,23-,24-,25+/m0/s1
SMILES: CC(=O)O[C@H]1CC[C@]23COC(=O)[C@H]2[C@](C(=O)C[C@H]3C1)(C)[C@H]4[C@@H]5C[C@H](C4=O)C[C@H]5C(=O)OC
InChI: InChI=1S/C24H30O8/c1-11(25)32-14-4-5-24-10-31-22(29)20(24)23(2,17(26)9-13(24)8-14)18-15-6-12(19(18)27)7-16(15)21(28)30-3/h12-16,18,20H,4-10H2,1-3H3/t12-,13+,14-,15+,16+,18-,20-,23-,24+/m0/s1
SMILES: C[C@@]12CCCC([C@H]1CC[C@]3([C@H]2CCC(=O)[C@@H]3C(=O)OC)C)(C)C
InChI: InChI=1S/C20H32O3/c1-18(2)10-6-11-19(3)14(18)9-12-20(4)15(19)8-7-13(21)16(20)17(22)23-5/h14-16H,6-12H2,1-5H3/t14-,15+,16-,19-,20+/m1/s1
SMILES: C1C(=C(N2[C@H](S1)[C@@H](C2=O)NC(=O)CN3C=NN=N3)C(=O)O)CSC4=NN=CS4
InChI: InChI=1S/C13H12N8O4S3/c22-7(1-20-4-14-18-19-20)16-8-10(23)21-9(12(24)25)6(2-26-11(8)21)3-27-13-17-15-5-28-13/h4-5,8,11H,1-3H2,(H,16,22)(H,24,25)/t8-,11-/m1/s1
SMILES: C[C@H]1CO[C@H](O[C@H]1[C@@H](C)/C=C/CO)C2=CC=C(C=C2)OC
InChI: InChI=1S/C17H24O4/c1-12(5-4-10-18)16-13(2)11-20-17(21-16)14-6-8-15(19-3)9-7-14/h4-9,12-13,16-18H,10-11H2,1-3H3/b5-4+/t12-,13-,16-,17+/m0/s1
SMILES: CC1=C(SC(=N1)NC(=O)C)C2=CSC(=N2)C(=O)N3C[C@H]4[C@@H](O[C@H](C3)O4)CO
InChI: InChI=1S/C16H18N4O5S2/c1-7-13(27-16(17-7)18-8(2)22)9-6-26-14(19-9)15(23)20-3-10-11(5-21)25-12(4-20)24-10/h6,10-12,21H,3-5H2,1-2H3,(H,17,18,22)/t10-,11-,12+/m0/s1
SMILES: C1=CC=C2C3[C@@H]4[C@H](C(C2=C1)C5=CC=CC=C35)C(=O)N(C4=O)C6=CC(=CC(=C6)C(=O)O)C(=O)O
InChI: InChI=1S/C26H17NO6/c28-23-21-19-15-5-1-2-6-16(15)20(18-8-4-3-7-17(18)19)22(21)24(29)27(23)14-10-12(25(30)31)9-13(11-14)26(32)33/h1-11,19-22H,(H,30,31)(H,32,33)/t19?,20?,21-,22+
SMILES: COC1=CC=C(C=C1)[C@H]2[C@@H]([C@@](NC(=O)N2)(C(F)(F)F)O)C(=O)C3=CN=CC=C3
InChI: InChI=1S/C18H16F3N3O4/c1-28-12-6-4-10(5-7-12)14-13(15(25)11-3-2-8-22-9-11)17(27,18(19,20)21)24-16(26)23-14/h2-9,13-14,27H,1H3,(H2,23,24,26)/t13-,14+,17+/m1/s1
SMILES: CCOC(=O)[C@@H]1C[C@H]2C[C@H](CC[C@H]2CN1C(=O)OC)C(CC#N)C3=CC=CC=C3
InChI: InChI=1S/C23H30N2O4/c1-3-29-22(26)21-14-19-13-17(9-10-18(19)15-25(21)23(27)28-2)20(11-12-24)16-7-5-4-6-8-16/h4-8,17-21H,3,9-11,13-15H2,1-2H3/t17-,18-,19+,20?,21-/m0/s1
SMILES: COC1=CC=C(C=C1)[C@@H]2CC(=O)[C@@H]3[C@H](N(C4=CC=CC=C4NC3=C2)C(=O)CCC(=O)O)C5=CC=C(C=C5)C(=O)OC
InChI: InChI=1S/C32H30N2O7/c1-40-23-13-11-19(12-14-23)22-17-25-30(27(35)18-22)31(20-7-9-21(10-8-20)32(39)41-2)34(28(36)15-16-29(37)38)26-6-4-3-5-24(26)33-25/h3-14,17,22,30-31,33H,15-16,18H2,1-2H3,(H,37,38)/t22-,30+,31+/m0/s1
SMILES: CCCCCCC/C=C\[C@@H](C)C(=O)O[C@H]1[C@H](O[C@H]2[C@@H]1OC(O2)(C)C)[C@H]3COC(O3)(C)C
InChI: InChI=1S/C24H40O7/c1-7-8-9-10-11-12-13-14-16(2)21(25)27-19-18(17-15-26-23(3,4)29-17)28-22-20(19)30-24(5,6)31-22/h13-14,16-20,22H,7-12,15H2,1-6H3/b14-13-/t16-,17-,18-,19+,20-,22-/m1/s1
SMILES: CO[C@@]1([C@@H]2N(C1=O)C(=C(CS2)COC(=O)N)C(=O)OCC=C)NC(=O)CC3=CC=CS3
InChI: InChI=1S/C19H21N3O7S2/c1-3-6-28-15(24)14-11(9-29-18(20)26)10-31-17-19(27-2,16(25)22(14)17)21-13(23)8-12-5-4-7-30-12/h3-5,7,17H,1,6,8-10H2,2H3,(H2,20,26)(H,21,23)/t17-,19+/m1/s1
SMILES: CC[C@@H]1[C@@]([C@H]2[C@H](C(=NC(=O)C)[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)(OC/C(=N/OCC4=CC=C(S4)C(=O)N)/CO2)C)C)C)(C)O
InChI: InChI=1S/C40H62N4O12S/c1-12-30-40(9,50)35-22(4)31(42-25(7)45)20(2)16-39(8,52-18-26(17-51-35)43-53-19-27-13-14-29(57-27)36(41)48)34(23(5)32(46)24(6)37(49)55-30)56-38-33(47)28(44(10)11)15-21(3)54-38/h13-14,20-24,28,30,33-35,38,47,50H,12,15-19H2,1-11H3,(H2,41,48)/b42-31?,43-26+/t20-,21-,22+,23+,24-,28+,30-,33-,34-,35-,38+,39-,40-/m1/s1
SMILES: COC(=O)[C@H]1[C@H]([C@@H]([C@@H](O1)C(=O)OC)OCC2=CC=CC=C2)OCC3=CC=CC=C3
InChI: InChI=1S/C22H24O7/c1-25-21(23)19-17(27-13-15-9-5-3-6-10-15)18(20(29-19)22(24)26-2)28-14-16-11-7-4-8-12-16/h3-12,17-20H,13-14H2,1-2H3/t17-,18-,19+,20+/m0/s1
SMILES: CCS[C@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)C)OC(=O)C2=CC=CC=C2)OC(=O)C3=CC=CC=C3)OC(=O)C4=CC=CC=C4
InChI: InChI=1S/C29H28O7S/c1-3-37-29-25(36-28(32)22-17-11-6-12-18-22)24(35-27(31)21-15-9-5-10-16-21)23(19(2)33-29)34-26(30)20-13-7-4-8-14-20/h4-19,23-25,29H,3H2,1-2H3/t19-,23-,24+,25+,29-/m0/s1
SMILES: C#CC1=C(N=CN1[C@@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O)C(=O)N
InChI: InChI=1S/C11H14N3O8P/c1-2-5-7(10(12)17)13-4-14(5)11-9(16)8(15)6(22-11)3-21-23(18,19)20/h1,4,6,8-9,11,15-16H,3H2,(H2,12,17)(H2,18,19,20)/t6-,8-,9-,11+/m1/s1
SMILES: C[C@@H]1CCCC[C@H]1NC(=O)C2=CC=C(C=C2)N3C(=C(C(=N3)C)CCC(=O)OC)C
InChI: InChI=1S/C23H31N3O3/c1-15-7-5-6-8-21(15)24-23(28)18-9-11-19(12-10-18)26-17(3)20(16(2)25-26)13-14-22(27)29-4/h9-12,15,21H,5-8,13-14H2,1-4H3,(H,24,28)/t15-,21-/m1/s1
SMILES: CC1=CC2=C(C=C1OC)[C@@H]3CN([C@H]([C@H](C2)N3C)C#N)C
InChI: InChI=1S/C16H21N3O/c1-10-5-11-6-13-14(8-17)18(2)9-15(19(13)3)12(11)7-16(10)20-4/h5,7,13-15H,6,9H2,1-4H3/t13-,14-,15-/m0/s1
SMILES: C[C@@H]1[C@@H]2[C@H](C(=O)N2C(=C1SC3CN(C3)C4=NC5CNCC5N4)C(=O)O)[C@@H](C)O
InChI: InChI=1S/C18H25N5O4S/c1-7-13-12(8(2)24)16(25)23(13)14(17(26)27)15(7)28-9-5-22(6-9)18-20-10-3-19-4-11(10)21-18/h7-13,19,24H,3-6H2,1-2H3,(H,20,21)(H,26,27)/t7-,8-,10?,11?,12-,13-/m1/s1
SMILES: C[C@@H]1CC[C@H]([C@H](C1)OC[C@H](CN2CCN(CC2)C3=C(C=CC(=C3)Cl)C)O)C(C)C
InChI: InChI=1S/C24H39ClN2O2/c1-17(2)22-8-5-18(3)13-24(22)29-16-21(28)15-26-9-11-27(12-10-26)23-14-20(25)7-6-19(23)4/h6-7,14,17-18,21-22,24,28H,5,8-13,15-16H2,1-4H3/t18-,21+,22+,24+/m1/s1
SMILES: C1[C@@H]([C@@H]1C(=O)NNC(=O)C2=CC=C(C=C2)[N+](=O)[O-])C3=CC=CC=C3
InChI: InChI=1S/C17H15N3O4/c21-16(12-6-8-13(9-7-12)20(23)24)18-19-17(22)15-10-14(15)11-4-2-1-3-5-11/h1-9,14-15H,10H2,(H,18,21)(H,19,22)/t14-,15-/m1/s1
SMILES: COC1=CC=C(C=C1)C[C@@]2([C@@H]3[C@@H](CC4=C3C=C(N4CC5=CC(=C(C=C5)OC)OC)C(=O)N6CCCC6)CN2C(=O)C7=CC=CC=C7)C(=O)OC
InChI: InChI=1S/C40H43N3O7/c1-47-30-15-12-26(13-16-30)23-40(39(46)50-4)36-29(25-43(40)37(44)28-10-6-5-7-11-28)21-32-31(36)22-33(38(45)41-18-8-9-19-41)42(32)24-27-14-17-34(48-2)35(20-27)49-3/h5-7,10-17,20,22,29,36H,8-9,18-19,21,23-25H2,1-4H3/t29-,36+,40+/m0/s1
SMILES: CC1([C@@H]2CC[C@]1([C@@H](C2)O)C[S@](=O)/C=C\C(=O)O)C
InChI: InChI=1S/C13H20O4S/c1-12(2)9-3-5-13(12,10(14)7-9)8-18(17)6-4-11(15)16/h4,6,9-10,14H,3,5,7-8H2,1-2H3,(H,15,16)/b6-4-/t9-,10-,13-,18-/m1/s1
SMILES: CC(C)(C)NS(=O)(=O)C1=CC=CC(=C1)NC(=O)C[C@@H]2C[C@H]3CC[C@@H]2C3
InChI: InChI=1S/C19H28N2O3S/c1-19(2,3)21-25(23,24)17-6-4-5-16(12-17)20-18(22)11-15-10-13-7-8-14(15)9-13/h4-6,12-15,21H,7-11H2,1-3H3,(H,20,22)/t13-,14+,15-/m0/s1
SMILES: C[C@H]1C(=O)C(=C([C@@]1(C2=CC=CC=C2)O)C3=CC(=CC(=C3)F)F)C4=CC=C(C=C4)F
InChI: InChI=1S/C24H17F3O2/c1-14-23(28)21(15-7-9-18(25)10-8-15)22(16-11-19(26)13-20(27)12-16)24(14,29)17-5-3-2-4-6-17/h2-14,29H,1H3/t14-,24+/m0/s1
SMILES: CC1=CCC[C@]2([C@@H](CC[C@]2(CN(CC3=CC=C(C=C3)OC(F)(F)F)S(=O)(=O)C)O)C4=C(C=C(C[C@H](CC1)O)C=C4)C(=O)C5=CC6=CC=CC=C6S5)C
InChI: InChI=1S/C40H44F3NO6S2/c1-26-7-6-19-38(2)34(18-20-39(38,47)25-44(52(3,48)49)24-27-11-15-31(16-12-27)50-40(41,42)43)32-17-13-28(21-30(45)14-10-26)22-33(32)37(46)36-23-29-8-4-5-9-35(29)51-36/h4-5,7-9,11-13,15-17,22-23,30,34,45,47H,6,10,14,18-21,24-25H2,1-3H3/t30-,34-,38-,39+/m0/s1
SMILES: C[C@@]12[C@@H]3[C@H]([C@@H](O1)C(=O)C24CC4)[C@@H]5[C@](C3=O)(OC(O5)(C)C)C
InChI: InChI=1S/C16H20O5/c1-13(2)20-12-7-8(10(17)14(12,3)21-13)15(4)16(5-6-16)11(18)9(7)19-15/h7-9,12H,5-6H2,1-4H3/t7-,8-,9-,12-,14+,15+/m1/s1
SMILES: CC1=CC=C(C=C1)S(=O)(=O)N[C@H](CC2=CC=CC=C2)C(=O)NCC3=CC=C(C=C3)C4O[C@@H]([C@H]([C@@H](O4)C5=CC=C(C=C5)CO)C6=CC=CC=C6)CSC7=CC=C(C=C7)C(=O)O
InChI: InChI=1S/C48H46N2O8S2/c1-32-12-26-41(27-13-32)60(55,56)50-42(28-33-8-4-2-5-9-33)46(52)49-29-34-14-20-39(21-15-34)48-57-43(31-59-40-24-22-38(23-25-40)47(53)54)44(36-10-6-3-7-11-36)45(58-48)37-18-16-35(30-51)17-19-37/h2-27,42-45,48,50-51H,28-31H2,1H3,(H,49,52)(H,53,54)/t42-,43-,44-,45+,48?/m1/s1
SMILES: CC1=C(C(=NN1)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)F)O)O)CC3=CC=C(C=C3)CCCC(=O)NCCCNS(=O)(=O)O
InChI: InChI=1S/C24H35FN4O9S/c1-14-17(23(29-28-14)38-24-22(33)21(32)20(25)18(13-30)37-24)12-16-8-6-15(7-9-16)4-2-5-19(31)26-10-3-11-27-39(34,35)36/h6-9,18,20-22,24,27,30,32-33H,2-5,10-13H2,1H3,(H,26,31)(H,28,29)(H,34,35,36)/t18-,20-,21+,22-,24+/m1/s1