EdisonScientific/glyph-datasets huggingface dataset:
SMILES: CC(C)[C@@H]1[C@@H]2[C@@H](C(=O)N(C2=O)C(C)(C)C)[C@@]3(N1)C4=C(C=CC(=C4)F)NC3=O
InChI: InChI=1S/C20H24FN3O3/c1-9(2)15-13-14(17(26)24(16(13)25)19(3,4)5)20(23-15)11-8-10(21)6-7-12(11)22-18(20)27/h6-9,13-15,23H,1-5H3,(H,22,27)/t13-,14-,15+,20-/m0/s1
SMILES: CC(=O)[C@]1(CC[C@H]2[C@@]1(CC[C@H]3[C@H]2CC(=C)C4=CC(=O)CC[C@]34C)C)O
InChI: InChI=1S/C22H30O3/c1-13-11-16-17(20(3)8-5-15(24)12-19(13)20)6-9-21(4)18(16)7-10-22(21,25)14(2)23/h12,16-18,25H,1,5-11H2,2-4H3/t16-,17+,18-,20-,21+,22+/m1/s1
SMILES: CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](C=C[C@H]2[C@H]1OC(OC2)C3=CC=CC=C3)N4C=CC(=O)N(C4=O)C(=O)C5=CC=CC=C5
InChI: InChI=1S/C31H36N2O6Si/c1-31(2,3)40(4,5)39-27-24(17-16-23-20-37-29(38-26(23)27)22-14-10-7-11-15-22)32-19-18-25(34)33(30(32)36)28(35)21-12-8-6-9-13-21/h6-19,23-24,26-27,29H,20H2,1-5H3/t23-,24-,26-,27-,29?/m1/s1
SMILES: C1[C@@H]2[C@@H]3[C@H]([C@H]1[C@@H]([C@@H]2Br)Br)C(=O)N(C3=O)CCC(=O)OCC(=O)C4=CC=CC=C4
InChI: InChI=1S/C20H19Br2NO5/c21-17-11-8-12(18(17)22)16-15(11)19(26)23(20(16)27)7-6-14(25)28-9-13(24)10-4-2-1-3-5-10/h1-5,11-12,15-18H,6-9H2/t11-,12+,15-,16+,17-,18+
SMILES: C1C=C2[C@@H](CC3=C([C@H]2C4=CC(=CC=C4)O)C(=O)C=C(C3=O)Br)[C@@H]5[C@H]1C(=O)N(C5=O)C6=CC=C(C=C6)Br
InChI: InChI=1S/C28H19Br2NO5/c29-14-4-6-15(7-5-14)31-27(35)18-9-8-17-19(24(18)28(31)36)11-20-25(22(33)12-21(30)26(20)34)23(17)13-2-1-3-16(32)10-13/h1-8,10,12,18-19,23-24,32H,9,11H2/t18-,19+,23-,24-/m0/s1
SMILES: C/C=C/CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)COCC2=CC=CC=C2)OCC3=CC=CC=C3)OCC4=CC=CC=C4)O
InChI: InChI=1S/C31H36O6/c1-2-3-19-34-31-28(32)30(36-22-26-17-11-6-12-18-26)29(35-21-25-15-9-5-10-16-25)27(37-31)23-33-20-24-13-7-4-8-14-24/h2-18,27-32H,19-23H2,1H3/b3-2+/t27-,28-,29-,30-,31-/m1/s1
SMILES: C[NH+]1CC=C2[C@@H](C1)[C@@H](C(C(=N)C2C#N)(C#N)C#N)C3=CC=CC=C3Cl
InChI: InChI=1S/C19H16ClN5/c1-25-7-6-12-14(8-21)18(24)19(10-22,11-23)17(15(12)9-25)13-4-2-3-5-16(13)20/h2-6,14-15,17,24H,7,9H2,1H3/p+1/t14?,15-,17+/m1/s1
SMILES: CC(=O)N=C1N([C@H]2CS(=O)(=O)C[C@H]2S1)C3=C(C=C(C=C3)OC)OC
InChI: InChI=1S/C15H18N2O5S2/c1-9(18)16-15-17(12-7-24(19,20)8-14(12)23-15)11-5-4-10(21-2)6-13(11)22-3/h4-6,12,14H,7-8H2,1-3H3/t12-,14+/m0/s1
SMILES: C1CC[C@@H]2[C@H](C1)[C@@]3([C@H](N2O)CCC4=[N+](ON=C43)[O-])O
InChI: InChI=1S/C12H17N3O4/c16-12-7-3-1-2-4-8(7)14(17)10(12)6-5-9-11(12)13-19-15(9)18/h7-8,10,16-17H,1-6H2/t7-,8+,10+,12-/m0/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)O[C@H]2[C@H]([C@H](O[C@H]([C@@H]2O)O[C@@H]3[C@H](O[C@H]([C@@H]([C@H]3O)N=[N+]=[N-])SC4=CC=CC=C4)CO)CO)O)O
InChI: InChI=1S/C29H42N4O17S/c1-11(37)31-17-13(38)7-29(28(44)45,49-24(17)19(40)14(39)8-34)50-25-20(41)15(9-35)46-26(22(25)43)48-23-16(10-36)47-27(18(21(23)42)32-33-30)51-12-5-3-2-4-6-12/h2-6,13-27,34-36,38-43H,7-10H2,1H3,(H,31,37)(H,44,45)/t13-,14+,15+,16+,17+,18+,19+,20-,21+,22+,23+,24+,25-,26-,27-,29-/m0/s1
SMILES: C1=CC=C2C(=C1)C=C[C@@H]3N2[C@@H]([C@@H](C34C(=O)C5=CC=CC=C5C4=O)C6=CC=C(C=C6)[N+](=O)[O-])C(=O)C7=CC=CS7
InChI: InChI=1S/C31H20N2O5S/c34-28(24-10-5-17-39-24)27-26(19-11-14-20(15-12-19)33(37)38)31(29(35)21-7-2-3-8-22(21)30(31)36)25-16-13-18-6-1-4-9-23(18)32(25)27/h1-17,25-27H/t25-,26-,27-/m0/s1
SMILES: COC1=CC2=C(C=CN=C2C=C1)C(=O)[C@@H]3C[C@@H]4CCN3C[C@H]4C=C
InChI: InChI=1S/C20H22N2O2/c1-3-13-12-22-9-7-14(13)10-19(22)20(23)16-6-8-21-18-5-4-15(24-2)11-17(16)18/h3-6,8,11,13-14,19H,1,7,9-10,12H2,2H3/t13-,14+,19+/m1/s1
SMILES: B(C1=CC(=CC=C1)N2C(=O)[C@H]3CC=C4[C@H]([C@H]3C2=O)C[C@H]5C(=O)N(C(=O)[C@]5([C@H]4C6=C(C7=CC=CC=C7C=C6)O)C8=CC=CC=C8)NC9=CC=C(C=C9)C)(O)O
InChI: InChI=1S/C43H36BN3O7/c1-24-14-17-28(18-15-24)45-47-40(50)35-23-34-31(20-21-32-36(34)41(51)46(39(32)49)29-12-7-11-27(22-29)44(53)54)37(43(35,42(47)52)26-9-3-2-4-10-26)33-19-16-25-8-5-6-13-30(25)38(33)48/h2-20,22,32,34-37,45,48,53-54H,21,23H2,1H3/t32-,34+,35-,36-,37+,43+/m0/s1
SMILES: CO[C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CS(=O)(=O)OC2=CC=C(C=C2)C[C@@H](CC[C@@H](C3=CC=C(C=C3)F)O)CNC4=CC=C(C=C4)F)O)O)O
InChI: InChI=1S/C31H37F2NO9S/c1-41-31-30(38)29(37)28(36)27(42-31)18-44(39,40)43-25-13-2-19(3-14-25)16-20(17-34-24-11-9-23(33)10-12-24)4-15-26(35)21-5-7-22(32)8-6-21/h2-3,5-14,20,26-31,34-38H,4,15-18H2,1H3/t20-,26+,27-,28-,29+,30-,31+/m1/s1
SMILES: CCN(CC)C(=O)C1=C(C2=C(C=C1C3=C[C@@H]([C@@H]4[C@H]([C@H]3O)OC(O4)(C)C)O)OCO2)OC
InChI: InChI=1S/C22H29NO8/c1-6-23(7-2)21(26)15-11(9-14-18(19(15)27-5)29-10-28-14)12-8-13(24)17-20(16(12)25)31-22(3,4)30-17/h8-9,13,16-17,20,24-25H,6-7,10H2,1-5H3/t13-,16-,17+,20-/m0/s1
SMILES: CC(=O)N[C@H]1[C@H]([C@H]([C@H](O[C@H]1OC2=CC=C(C=C2)Cl)CO)O)O
InChI: InChI=1S/C14H18ClNO6/c1-7(18)16-11-13(20)12(19)10(6-17)22-14(11)21-9-4-2-8(15)3-5-9/h2-5,10-14,17,19-20H,6H2,1H3,(H,16,18)/t10-,11+,12+,13-,14-/m1/s1
SMILES: CCC1=CC=C(C=C1)[C@@H]2[C@@H]3CC=C[C@H]3C4=C(C=CC(=C4N2)OC)[N+](=O)[O-]
InChI: InChI=1S/C21H22N2O3/c1-3-13-7-9-14(10-8-13)20-16-6-4-5-15(16)19-17(23(24)25)11-12-18(26-2)21(19)22-20/h4-5,7-12,15-16,20,22H,3,6H2,1-2H3/t15-,16-,20-/m1/s1
SMILES: C[C@@H]1[C@@H]2C(C(=O)N2C(=C1S[C@H]3C[C@@H](NC3)C4=CC=C(C=C4)CNC)C(=O)O)[C@@H](C)O.Cl
InChI: InChI=1S/C22H29N3O4S.ClH/c1-11-18-17(12(2)26)21(27)25(18)19(22(28)29)20(11)30-15-8-16(24-10-15)14-6-4-13(5-7-14)9-23-3;/h4-7,11-12,15-18,23-24,26H,8-10H2,1-3H3,(H,28,29);1H/t11-,12-,15+,16-,17?,18-;/m1./s1
SMILES: CC1=C(C=CC=C1Cl)N2C(=O)[C@H]3[C@H](C=C[C@@H]([C@@]3(C2=O)C)C4=CC=CC=C4)C5=CC=CC=C5
InChI: InChI=1S/C28H24ClNO2/c1-18-23(29)14-9-15-24(18)30-26(31)25-21(19-10-5-3-6-11-19)16-17-22(28(25,2)27(30)32)20-12-7-4-8-13-20/h3-17,21-22,25H,1-2H3/t21-,22-,25-,28+/m1/s1
SMILES: C[C@@]12CCC(=O)C[C@@H]1CC[C@H]3[C@H]2CC[C@]4([C@H]3CCC4=O)C
InChI: InChI=1S/C19H28O2/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/h12,14-16H,3-11H2,1-2H3/t12-,14+,15-,16+,18+,19-/m0/s1
SMILES: C1COCCN1C2=C(C=C(C=C2)N3C(=O)[C@@H]4[C@H](C3=O)C5C6=CC=CC=C6C4C7=CC=CC=C57)C(=O)O
InChI: InChI=1S/C29H24N2O5/c32-27-25-23-17-5-1-2-6-18(17)24(20-8-4-3-7-19(20)23)26(25)28(33)31(27)16-9-10-22(21(15-16)29(34)35)30-11-13-36-14-12-30/h1-10,15,23-26H,11-14H2,(H,34,35)/t23?,24?,25-,26+
SMILES: CC(=O)N1C2=CC=CC=C2C3=C1[C@@H]4[C@@H](COC5=CC=CC=C45)C(O3)(C)C
InChI: InChI=1S/C22H21NO3/c1-13(24)23-17-10-6-4-8-14(17)21-20(23)19-15-9-5-7-11-18(15)25-12-16(19)22(2,3)26-21/h4-11,16,19H,12H2,1-3H3/t16-,19+/m1/s1
SMILES: COC[C@@]1(C[C@@H]2[C@H](N1C(=O)OCC3=CC=CC=C3)N(C4=CC=CC=C24)C(=O)OCC5=CC=CC=C5)C(=O)OCC=C
InChI: InChI=1S/C32H32N2O7/c1-3-18-39-29(35)32(22-38-2)19-26-25-16-10-11-17-27(25)33(30(36)40-20-23-12-6-4-7-13-23)28(26)34(32)31(37)41-21-24-14-8-5-9-15-24/h3-17,26,28H,1,18-22H2,2H3/t26-,28-,32-/m0/s1
SMILES: CCOC(=O)C1=C2C=C3[C@@H]4[C@H]([C@@H]([C@]3(CC[C@@]2(CCC1=O)C)C)C(C)C)OC(O4)(C)C
InChI: InChI=1S/C25H36O5/c1-8-28-22(27)18-15-13-16-20-21(30-23(4,5)29-20)19(14(2)3)25(16,7)12-11-24(15,6)10-9-17(18)26/h13-14,19-21H,8-12H2,1-7H3/t19-,20+,21-,24-,25-/m0/s1
SMILES: CC(=O)[C@H]1CC[C@@]2([C@@H]3CC[C@]4([C@@H]([C@@H]3C(=O)C[C@H]2C1)CCC4=O)C)C
InChI: InChI=1S/C21H30O3/c1-12(22)13-6-8-20(2)14(10-13)11-17(23)19-15-4-5-18(24)21(15,3)9-7-16(19)20/h13-16,19H,4-11H2,1-3H3/t13-,14+,15+,16+,19-,20-,21-/m0/s1
SMILES: C[C@H]1/C=C/C=C(\C(=O)NC2=CC(=C3C(=C2O)C(=C(C4=C3C(=O)[C@](O4)(O/C=C/[C@@H]([C@H]([C@H]([C@@H]([C@@H]([C@@H]([C@H]1O)C)O)C)OC(=O)C)C)OC)C)C)O)OCC(=O)NC(C)O)/C
InChI: InChI=1S/C41H54N2O14/c1-18-12-11-13-19(2)40(52)43-26-16-28(54-17-29(46)42-24(7)44)30-31(36(26)50)35(49)23(6)38-32(30)39(51)41(9,57-38)55-15-14-27(53-10)20(3)37(56-25(8)45)22(5)34(48)21(4)33(18)47/h11-16,18,20-22,24,27,33-34,37,44,47-50H,17H2,1-10H3,(H,42,46)(H,43,52)/b12-11+,15-14+,19-13-/t18-,20+,21+,22+,24?,27-,33-,34+,37+,41-/m0/s1
SMILES: CN(CC(=O)NC1=CC(=CC=C1)F)C(=O)C[C@H]2C[C@H]3CC[C@@H]2C3
InChI: InChI=1S/C18H23FN2O2/c1-21(11-17(22)20-16-4-2-3-15(19)10-16)18(23)9-14-8-12-5-6-13(14)7-12/h2-4,10,12-14H,5-9,11H2,1H3,(H,20,22)/t12-,13+,14+/m0/s1
SMILES: C[C@H]([C@@H]1[C@H](N(C1=O)C(C(=O)OCC=C)O)CC(=O)[C@H]2CCCO2)O[Si](C)(C)C(C)(C)C
InChI: InChI=1S/C22H37NO7Si/c1-8-11-29-21(27)20(26)23-15(13-16(24)17-10-9-12-28-17)18(19(23)25)14(2)30-31(6,7)22(3,4)5/h8,14-15,17-18,20,26H,1,9-13H2,2-7H3/t14-,15-,17-,18-,20?/m1/s1
SMILES: C[C@H](C[S@](=O)[C@]1([C@H]2C[C@@H]([C@@H]1[N+](=O)[O-])C=C2)C)C3=CC=CC=C3
InChI: InChI=1S/C17H21NO3S/c1-12(13-6-4-3-5-7-13)11-22(21)17(2)15-9-8-14(10-15)16(17)18(19)20/h3-9,12,14-16H,10-11H2,1-2H3/t12-,14+,15-,16+,17+,22+/m1/s1
SMILES: CCOP(=O)(C1=CC(=O)NC(=O)N1[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O)OCC
InChI: InChI=1S/C13H21N2O9P/c1-3-22-25(21,23-4-2)9-5-8(17)14-13(20)15(9)12-11(19)10(18)7(6-16)24-12/h5,7,10-12,16,18-19H,3-4,6H2,1-2H3,(H,14,17,20)/t7-,10-,11-,12-/m1/s1
SMILES: C1CCN2CCC[C@H]([C@@H]2C1)COC(=O)C3=CC=C(C=C3)NC(=O)/C=C/C4=CC=CC=C4
InChI: InChI=1S/C26H30N2O3/c29-25(16-11-20-7-2-1-3-8-20)27-23-14-12-21(13-15-23)26(30)31-19-22-9-6-18-28-17-5-4-10-24(22)28/h1-3,7-8,11-16,22,24H,4-6,9-10,17-19H2,(H,27,29)/b16-11+/t22-,24-/m0/s1
SMILES: C[C@H]1C=C[C@H](O[C@@H]1COC(=O)OCC(C)C)[C@@H](C)C(OC(=O)C)OC(=O)C
InChI: InChI=1S/C19H30O8/c1-11(2)9-23-19(22)24-10-17-12(3)7-8-16(27-17)13(4)18(25-14(5)20)26-15(6)21/h7-8,11-13,16-18H,9-10H2,1-6H3/t12-,13+,16-,17+/m0/s1
SMILES: C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC=C(C=C4)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)COC(=O)C)O)O)O)O
InChI: InChI=1S/C29H32O16/c1-10-19(34)26(44-28-23(38)22(37)20(35)17(43-28)9-40-11(2)30)24(39)29(41-10)45-27-21(36)18-15(33)7-14(32)8-16(18)42-25(27)12-3-5-13(31)6-4-12/h3-8,10,17,19-20,22-24,26,28-29,31-35,37-39H,9H2,1-2H3/t10-,17+,19-,20+,22-,23+,24+,26+,28-,29-/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)N4C(=O)CC(C4=O)NC(=O)OCC5=CC=CC=C5)CN6CCN(CC6)CC7=CC=CC=C7
InChI: InChI=1S/C42H46N4O7/c1-29-37(26-45-22-20-44(21-23-45)25-30-8-4-2-5-9-30)52-41(53-39(29)33-14-12-31(27-47)13-15-33)34-16-18-35(19-17-34)46-38(48)24-36(40(46)49)43-42(50)51-28-32-10-6-3-7-11-32/h2-19,29,36-37,39,41,47H,20-28H2,1H3,(H,43,50)/t29-,36?,37+,39+,41+/m1/s1
SMILES: CCOC1(O[C@H]2[C@H]([C@@H]([C@H](O[C@H]2O1)COC(=O)C)OC(=O)C)OC(=O)C)C
InChI: InChI=1S/C16H24O10/c1-6-21-16(5)25-14-13(23-10(4)19)12(22-9(3)18)11(7-20-8(2)17)24-15(14)26-16/h11-15H,6-7H2,1-5H3/t11-,12-,13+,14+,15+,16?/m1/s1
SMILES: C[C@H]1CCCC[C@H]1NC(=O)COC(=O)C2=CC3=C(C=C2)SCCC(=O)N3
InChI: InChI=1S/C19H24N2O4S/c1-12-4-2-3-5-14(12)20-18(23)11-25-19(24)13-6-7-16-15(10-13)21-17(22)8-9-26-16/h6-7,10,12,14H,2-5,8-9,11H2,1H3,(H,20,23)(H,21,22)/t12-,14+/m0/s1
SMILES: C[C@@H]1CC[C@H]([C@@H](C1)O[C@@H]([C@@H](C)C(CCO[Si](C)(C)C(C)(C)C)(C#N)C#N)[Se]C2=CC=CC=C2)C(C)(C)C3=CC=CC=C3
InChI: InChI=1S/C36H52N2O2SeSi/c1-27-20-21-31(35(6,7)29-16-12-10-13-17-29)32(24-27)40-33(41-30-18-14-11-15-19-30)28(2)36(25-37,26-38)22-23-39-42(8,9)34(3,4)5/h10-19,27-28,31-33H,20-24H2,1-9H3/t27-,28-,31-,32-,33-/m1/s1
SMILES: CC1=CC2=C(C=C1)N([C@@H]3[C@@H]2CN(CC3)C)C(=O)CCCCl
InChI: InChI=1S/C17H23ClN2O/c1-12-5-6-15-13(10-12)14-11-19(2)9-7-16(14)20(15)17(21)4-3-8-18/h5-6,10,14,16H,3-4,7-9,11H2,1-2H3/t14-,16+/m1/s1
SMILES: CC(=O)[C@]1(CC[C@H]2[C@@]1(CC[C@@H]3[C@@H]2CCC4=CC(=O)CC[C@@]34C)C)OC(=O)C
InChI: InChI=1S/C23H32O4/c1-14(24)23(27-15(2)25)12-9-20-18-6-5-16-13-17(26)7-10-21(16,3)19(18)8-11-22(20,23)4/h13,18-20H,5-12H2,1-4H3/t18-,19+,20+,21+,22-,23-/m0/s1
SMILES: CC(C)(C)[C@H]1O[C@H]([C@H](O1)OC(=O)C2=CC=CC=C2)C3=CC=CC=C3
InChI: InChI=1S/C20H22O4/c1-20(2,3)19-22-16(14-10-6-4-7-11-14)18(24-19)23-17(21)15-12-8-5-9-13-15/h4-13,16,18-19H,1-3H3/t16-,18-,19-/m0/s1
SMILES: C[C@@H]1CCCC[C@H]1NC(=O)[C@@H](C)SC2=NN=C(N2C)C3=CC=C(C=C3)OC
InChI: InChI=1S/C20H28N4O2S/c1-13-7-5-6-8-17(13)21-19(25)14(2)27-20-23-22-18(24(20)3)15-9-11-16(26-4)12-10-15/h9-14,17H,5-8H2,1-4H3,(H,21,25)/t13-,14-,17-/m1/s1
SMILES: CC(C)NC(=O)NCC1=CC=C(C=C1)C(=O)OCC(=O)N2CC[C@H]3CCCC[C@H]3C2
InChI: InChI=1S/C23H33N3O4/c1-16(2)25-23(29)24-13-17-7-9-19(10-8-17)22(28)30-15-21(27)26-12-11-18-5-3-4-6-20(18)14-26/h7-10,16,18,20H,3-6,11-15H2,1-2H3,(H2,24,25,29)/t18-,20+/m1/s1
SMILES: C1=CC(=C(C=C1C2=[O+]C3=CC(=CC(=C3C=C2O)O)O[C@@H]4[C@H]([C@@H]([C@H](O[C@H]4O)CO)O)O)O)O.[Cl-]
InChI: InChI=1S/C21H20O11.ClH/c22-7-16-17(27)18(28)20(21(29)32-16)30-9-4-12(24)10-6-14(26)19(31-15(10)5-9)8-1-2-11(23)13(25)3-8;/h1-6,16-18,20-22,27-29H,7H2,(H3-,23,24,25,26);1H/t16-,17-,18+,20-,21-;/m1./s1
SMILES: C[C@@H]1CC[C@H]2[C@H]([C@H](O[C@H]3[C@@]24[C@H]1CC[C@@](O3)(OO4)C)CCN5CCN(CC5)C6=CC=C(C=C6)Cl)C
InChI: InChI=1S/C27H39ClN2O4/c1-18-4-9-23-19(2)24(31-25-27(23)22(18)10-12-26(3,32-25)33-34-27)11-13-29-14-16-30(17-15-29)21-7-5-20(28)6-8-21/h5-8,18-19,22-25H,4,9-17H2,1-3H3/t18-,19-,22+,23+,24-,25-,26+,27-/m1/s1
SMILES: CC1=CC(=C(C=C1)C)C(=O)COC(=O)CCN2C(=O)[C@H]3CC=CC[C@@H]3C2=O
InChI: InChI=1S/C21H23NO5/c1-13-7-8-14(2)17(11-13)18(23)12-27-19(24)9-10-22-20(25)15-5-3-4-6-16(15)21(22)26/h3-4,7-8,11,15-16H,5-6,9-10,12H2,1-2H3/t15-,16-/m0/s1
SMILES: C1=CC=C2C=C(C=CC2=C1)N3C(=O)[C@@H]4[C@@H](C3=O)C5(C6=CC=CC=C6C4C7=CC=CC=C75)C(=O)O
InChI: InChI=1S/C29H19NO4/c31-26-24-23-19-9-3-5-11-21(19)29(28(33)34,22-12-6-4-10-20(22)23)25(24)27(32)30(26)18-14-13-16-7-1-2-8-17(16)15-18/h1-15,23-25H,(H,33,34)/t23?,24-,25-,29?/m0/s1
SMILES: CO[C@@H]1[C@H]([C@H]([C@@H]([C@H](O1)COCC2=CC=CC=C2)OCC3=CC=CC=C3)OCC4=CC=CC=C4)O
InChI: InChI=1S/C28H32O6/c1-30-28-25(29)27(33-19-23-15-9-4-10-16-23)26(32-18-22-13-7-3-8-14-22)24(34-28)20-31-17-21-11-5-2-6-12-21/h2-16,24-29H,17-20H2,1H3/t24-,25+,26-,27-,28+/m1/s1
SMILES: C[C@@H]([C@H]1[C@@H]2[C@H]3[C@@H](CC=C2CO1)C(=O)C=CC3=O)O
InChI: InChI=1S/C14H16O4/c1-7(15)14-12-8(6-18-14)2-3-9-10(16)4-5-11(17)13(9)12/h2,4-5,7,9,12-15H,3,6H2,1H3/t7-,9-,12-,13-,14-/m0/s1
SMILES: C1[C@H]2C=C[C@@H]1[C@H]3[C@@H]2C4(O3)C(=C(C(=O)C(=C4Cl)Cl)Cl)Cl
InChI: InChI=1S/C13H8Cl4O2/c14-7-9(18)8(15)12(17)13(11(7)16)6-4-1-2-5(3-4)10(6)19-13/h1-2,4-6,10H,3H2/t4-,5+,6-,10+/m1/s1
SMILES: C=CCOC(=O)[C@@H]1CC=CC[C@@H]1C(=O)OC2=C(C=C(C=C2)F)F
InChI: InChI=1S/C17H16F2O4/c1-2-9-22-16(20)12-5-3-4-6-13(12)17(21)23-15-8-7-11(18)10-14(15)19/h2-4,7-8,10,12-13H,1,5-6,9H2/t12-,13+/m1/s1
SMILES: C[C@@H]1[C@@H]2C3=CC4=C(C=C3CCN2CC5=C1C=CC6=C5OCO6)OCO4
InChI: InChI=1S/C20H19NO4/c1-11-13-2-3-16-20(25-10-22-16)15(13)8-21-5-4-12-6-17-18(24-9-23-17)7-14(12)19(11)21/h2-3,6-7,11,19H,4-5,8-10H2,1H3/t11-,19+/m0/s1
SMILES: CCCC(=O)O[C@@]1(CC[C@@H]2[C@@]1(CC=C3[C@H]2CCC4=CC(=O)CC[C@@]43C)C)C(=O)CO
InChI: InChI=1S/C25H34O5/c1-4-5-22(29)30-25(21(28)15-26)13-10-20-18-7-6-16-14-17(27)8-11-23(16,2)19(18)9-12-24(20,25)3/h9,14,18,20,26H,4-8,10-13,15H2,1-3H3/t18-,20+,23+,24+,25+/m1/s1
SMILES: CC1=C(C=CC(=C1)N2C[C@H]([C@@H](C2=O)O)NC(=O)C3=CC=C(S3)Br)N4CCOCC4=O
InChI: InChI=1S/C20H20BrN3O5S/c1-11-8-12(2-3-14(11)23-6-7-29-10-17(23)25)24-9-13(18(26)20(24)28)22-19(27)15-4-5-16(21)30-15/h2-5,8,13,18,26H,6-7,9-10H2,1H3,(H,22,27)/t13-,18+/m1/s1
SMILES: CC1(CCCC2=C1C[C@H]([C@H](C2)C(=O)NCC3=CN=CC=C3)C(=O)O)C
InChI: InChI=1S/C20H26N2O3/c1-20(2)7-3-6-14-9-15(16(19(24)25)10-17(14)20)18(23)22-12-13-5-4-8-21-11-13/h4-5,8,11,15-16H,3,6-7,9-10,12H2,1-2H3,(H,22,23)(H,24,25)/t15-,16+/m0/s1
SMILES: C1[C@@]23C=C[C@@H](O2)[C@@H]([C@@H]3C(=O)N1CCCN4C=CN=C4)C(=O)O
InChI: InChI=1S/C15H17N3O4/c19-13-12-11(14(20)21)10-2-3-15(12,22-10)8-18(13)6-1-5-17-7-4-16-9-17/h2-4,7,9-12H,1,5-6,8H2,(H,20,21)/t10-,11+,12-,15-/m1/s1
SMILES: C1CCC(CC1)[C@H]2[C@@H](OC3(O2)C[C@H]4C(=CO3)C(=O)C5=CC=CC=C5O4)C6CCCCC6
InChI: InChI=1S/C26H32O5/c27-23-19-13-7-8-14-21(19)29-22-15-26(28-16-20(22)23)30-24(17-9-3-1-4-10-17)25(31-26)18-11-5-2-6-12-18/h7-8,13-14,16-18,22,24-25H,1-6,9-12,15H2/t22-,24-,25-/m0/s1
SMILES: C1CC[C@H]2CCCN3[C@H]2[C@@H](CCCCC[C@H]4CCCN5[C@H]4[C@@H](CC1)C(=O)CC5)C(=O)CC3
InChI: InChI=1S/C28H46N2O2/c31-25-15-19-30-18-8-12-22-10-4-2-6-14-24-26(32)16-20-29-17-7-11-21(27(24)29)9-3-1-5-13-23(25)28(22)30/h21-24,27-28H,1-20H2/t21-,22-,23-,24-,27+,28+/m0/s1
SMILES: CCCNC(=O)C[NH+]1CC[C@]2(CCCC[C@H]2[C@@H]1C3=CC=C(C=C3)OC)O
InChI: InChI=1S/C21H32N2O3/c1-3-13-22-19(24)15-23-14-12-21(25)11-5-4-6-18(21)20(23)16-7-9-17(26-2)10-8-16/h7-10,18,20,25H,3-6,11-15H2,1-2H3,(H,22,24)/p+1/t18-,20-,21-/m0/s1
SMILES: C[C@]12CC[C@](C1(C)C)(OC2=O)C(=O)O[C@H]3CN(CC[C@@H]3C4=C(NC5=C4C=CC(=C5)F)C6=CC=CC=C6)C(=O)OCC7=CC=CC=C7
InChI: InChI=1S/C37H37FN2O6/c1-35(2)36(3)17-18-37(35,46-32(36)41)33(42)45-29-21-40(34(43)44-22-23-10-6-4-7-11-23)19-16-27(29)30-26-15-14-25(38)20-28(26)39-31(30)24-12-8-5-9-13-24/h4-15,20,27,29,39H,16-19,21-22H2,1-3H3/t27-,29-,36+,37-/m0/s1
SMILES: CC[C@H](C)[C@H](C(=O)[O-])NC(=O)N[C@@H]1CCCC[C@@H]1C
InChI: InChI=1S/C14H26N2O3/c1-4-9(2)12(13(17)18)16-14(19)15-11-8-6-5-7-10(11)3/h9-12H,4-8H2,1-3H3,(H,17,18)(H2,15,16,19)/p-1/t9-,10-,11+,12+/m0/s1
SMILES: C1CC2[C@@H]3[C@H]1C[C@H]4[C@@H]3C(N2C5=CC=CC=C5)CC4
InChI: InChI=1S/C17H21N/c1-2-4-13(5-3-1)18-14-8-6-11-10-12-7-9-15(18)17(12)16(11)14/h1-5,11-12,14-17H,6-10H2/t11-,12+,14?,15?,16+,17-
SMILES: C[C@H](CCCC(C)(C)O[Si](C)(C)C)[C@H]1CC[C@@H]\2[C@@]1(CC=C/C2=C\C=C/3\CCCOCC3=C)C
InChI: InChI=1S/C30H50O2Si/c1-23(12-9-19-29(3,4)32-33(6,7)8)27-17-18-28-26(13-10-20-30(27,28)5)16-15-25-14-11-21-31-22-24(25)2/h10,13,15-16,23,27-28H,2,9,11-12,14,17-22H2,1,3-8H3/b25-15-,26-16+/t23-,27-,28+,30-/m1/s1
SMILES: C1[C@@H]2[C@H]([C@@H]([C@@H]([C@H](N2C(=O)O1)O)O)O)O
InChI: InChI=1S/C7H11NO6/c9-3-2-1-14-7(13)8(2)6(12)5(11)4(3)10/h2-6,9-12H,1H2/t2-,3-,4+,5+,6-/m1/s1
SMILES: CCCC[Sn](CCCC)(CCCC)/C=C\[C@@H]1[C@@H](C(=CC(=O)O1)N2CCC[C@H]2C(CC)(CC)OC)OCC[Si](C)(C)C
InChI: InChI=1S/C22H38NO4Si.3C4H9.Sn/c1-8-18-21(26-14-15-28(5,6)7)17(16-20(24)27-18)23-13-11-12-19(23)22(9-2,10-3)25-4;3*1-3-4-2;/h1,8,16,18-19,21H,9-15H2,2-7H3;3*1,3-4H2,2H3;/t18-,19+,21-;;;;/m1..../s1
SMILES: CCOC(=O)C1=C(SC(=C1C)C(=O)OCC)NC(=O)[C@@H]2C[C@H]2C3=CC=CC=C3
InChI: InChI=1S/C21H23NO5S/c1-4-26-20(24)16-12(3)17(21(25)27-5-2)28-19(16)22-18(23)15-11-14(15)13-9-7-6-8-10-13/h6-10,14-15H,4-5,11H2,1-3H3,(H,22,23)/t14-,15+/m0/s1
SMILES: C(=O)[C@H]([C@@H]1[C@@H]([C@@H]([C@H]([C@H](O1)O)O)O)O)N
InChI: InChI=1S/C7H13NO6/c8-2(1-9)6-4(11)3(10)5(12)7(13)14-6/h1-7,10-13H,8H2/t2-,3+,4-,5-,6-,7+/m1/s1
SMILES: C[C@@H]1CCCC[C@@H]1N2CCN(CC2)S(=O)(=O)C3=CC(=C(C=C3)C)Cl
InChI: InChI=1S/C18H27ClN2O2S/c1-14-7-8-16(13-17(14)19)24(22,23)21-11-9-20(10-12-21)18-6-4-3-5-15(18)2/h7-8,13,15,18H,3-6,9-12H2,1-2H3/t15-,18+/m1/s1
SMILES: C1=CC(=CN=C1)[C@@H]2[C@@H]([C@@](NC(=O)N2)(C(F)(F)F)O)C(=O)C3=CC=CS3
InChI: InChI=1S/C15H12F3N3O3S/c16-15(17,18)14(24)10(12(22)9-4-2-6-25-9)11(20-13(23)21-14)8-3-1-5-19-7-8/h1-7,10-11,24H,(H2,20,21,23)/t10-,11-,14+/m1/s1
SMILES: C[C@H]1[C@@H]([C@@H](OC(=O)C[C@@H]([C@H](N(CCCCNC1=O)C(=O)OC(C)(C)C)CC(C)C)O[Si](C(C)C)(C(C)C)C(C)C)C(C)C)OCOC
InChI: InChI=1S/C36H70N2O8Si/c1-23(2)20-29-30(46-47(25(5)6,26(7)8)27(9)10)21-31(39)44-32(24(3)4)33(43-22-42-15)28(11)34(40)37-18-16-17-19-38(29)35(41)45-36(12,13)14/h23-30,32-33H,16-22H2,1-15H3,(H,37,40)/t28-,29+,30-,32-,33-/m0/s1
SMILES: CC(=O)O[C@H]1C[C@H]2[C@](O2)([C@@](C1)(C#C)OC(=O)C)C
InChI: InChI=1S/C13H16O5/c1-5-13(17-9(3)15)7-10(16-8(2)14)6-11-12(13,4)18-11/h1,10-11H,6-7H2,2-4H3/t10-,11-,12-,13-/m0/s1
SMILES: CCCN(C[C@@]1(CC[C@@H]2[C@@]1(CC[C@H]3[C@]24C=C[C@@]5([C@@]3(CCC(C5)O)C)C=C4C(=O)C6=CC(=C(C=C6)F)F)C)O)C(=O)N[C@H](C)C7=CC=CC=C7
InChI: InChI=1S/C41H50F2N2O4/c1-5-21-45(36(48)44-26(2)27-9-7-6-8-10-27)25-40(49)18-15-34-38(40,4)17-14-33-37(3)16-13-29(46)23-39(37)19-20-41(33,34)30(24-39)35(47)28-11-12-31(42)32(43)22-28/h6-12,19-20,22,24,26,29,33-34,46,49H,5,13-18,21,23,25H2,1-4H3,(H,44,48)/t26-,29?,33-,34-,37-,38+,39+,40-,41-/m1/s1
SMILES: CCNC(=O)[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=C(N=C32)C#CCN)N)O)O
InChI: InChI=1S/C15H19N7O4/c1-2-18-14(25)11-9(23)10(24)15(26-11)22-6-19-8-12(17)20-7(4-3-5-16)21-13(8)22/h6,9-11,15,23-24H,2,5,16H2,1H3,(H,18,25)(H2,17,20,21)/t9-,10+,11-,15+/m0/s1
SMILES: CC1=C(C=C(C=C1)S(=O)(=O)N2CCOCC2)C(=O)N3CCC[C@H]4[C@H]3CCCC4
InChI: InChI=1S/C21H30N2O4S/c1-16-8-9-18(28(25,26)22-11-13-27-14-12-22)15-19(16)21(24)23-10-4-6-17-5-2-3-7-20(17)23/h8-9,15,17,20H,2-7,10-14H2,1H3/t17-,20+/m0/s1
SMILES: CCCCCC1(O[C@H]2[C@H]3C[C@@]4([C@@H]([C@H]2O1)ON([C@@H]4C(=O)O3)CC5=CC(=CC=C5)C=C6CCC7[C@](O7)(CC[C@@H]8[C@@H]6CC8(C)C)C)C(=O)NCCC(=O)NCCO)CCCCC
InChI: InChI=1S/C47H69N3O9/c1-6-8-10-19-46(20-11-9-7-2)57-38-35-28-47(43(54)49-22-18-37(52)48-23-24-51)40(42(53)55-35)50(59-41(47)39(38)58-46)29-31-14-12-13-30(25-31)26-32-15-16-36-45(5,56-36)21-17-34-33(32)27-44(34,3)4/h12-14,25-26,33-36,38-41,51H,6-11,15-24,27-29H2,1-5H3,(H,48,52)(H,49,54)/t33-,34-,35-,36?,38+,39+,40-,41-,45-,47-/m1/s1
SMILES: CC(=O)O[C@@H]1CO[C@H]([C@@H]([C@H]1OC(=O)C)NC(=O)OCC(Cl)(Cl)Cl)N=[N+]=[N-]
InChI: InChI=1S/C12H15Cl3N4O7/c1-5(20)25-7-3-23-10(18-19-16)8(9(7)26-6(2)21)17-11(22)24-4-12(13,14)15/h7-10H,3-4H2,1-2H3,(H,17,22)/t7-,8-,9+,10-/m1/s1
SMILES: C[C@]12CC[C@@H]3[C@]4(CCC(C[C@]45C=C[C@@]3([C@@H]1CC[C@]2(CN(CC6=C(C=C(C=C6)OC)OC)C(=O)OC7=CC8=CC=CC=C8C=C7)O)C(=C5)C(=O)C9=CC=C(C=C9)OC)O)C
InChI: InChI=1S/C50H55NO8/c1-46-21-18-36(52)28-48(46)24-25-50(40(29-48)44(53)33-11-14-37(56-3)15-12-33)42(46)19-22-47(2)43(50)20-23-49(47,55)31-51(30-35-13-16-38(57-4)27-41(35)58-5)45(54)59-39-17-10-32-8-6-7-9-34(32)26-39/h6-17,24-27,29,36,42-43,52,55H,18-23,28,30-31H2,1-5H3/t36?,42-,43-,46-,47+,48+,49-,50-/m1/s1
SMILES: COC1([C@@]2([C@@H]([C@@]2(C(=N1)N)C#N)C3=C(C=CC(=C3)[N+](=O)[O-])Cl)C#N)OC
InChI: InChI=1S/C15H12ClN5O4/c1-24-15(25-2)14(7-18)11(13(14,6-17)12(19)20-15)9-5-8(21(22)23)3-4-10(9)16/h3-5,11H,1-2H3,(H2,19,20)/t11-,13-,14-/m1/s1
SMILES: CC(C)(C)OC(=O)N[C@@H](CC1=CNC2=CC=CC=C21)C(=O)N[C@@H]3CCCN4[C@H]3[C@H](C(=O)N(C4=O)CC5=CC=CC=C5)CC6=CC=CC=C6
InChI: InChI=1S/C38H43N5O5/c1-38(2,3)48-36(46)41-32(22-27-23-39-30-18-11-10-17-28(27)30)34(44)40-31-19-12-20-42-33(31)29(21-25-13-6-4-7-14-25)35(45)43(37(42)47)24-26-15-8-5-9-16-26/h4-11,13-18,23,29,31-33,39H,12,19-22,24H2,1-3H3,(H,40,44)(H,41,46)/t29-,31-,32+,33+/m1/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)CC(C)(C)C
InChI: InChI=1S/C27H39NO4/c1-15(2)21-9-17-11-25(14-29)20-8-7-16(3)19(20)13-26(17,27(21,25)23(30)31)22-10-18(32-28-22)12-24(4,5)6/h9,14-20H,7-8,10-13H2,1-6H3,(H,30,31)/t16-,17+,18?,19-,20-,25+,26-,27+/m1/s1
SMILES: COC1=C(C=C(C=C1)NC(=O)C[C@@H]2C(=O)N[C@H]3CCCC[C@@H]3N2)Cl
InChI: InChI=1S/C17H22ClN3O3/c1-24-15-7-6-10(8-11(15)18)19-16(22)9-14-17(23)21-13-5-3-2-4-12(13)20-14/h6-8,12-14,20H,2-5,9H2,1H3,(H,19,22)(H,21,23)/t12-,13-,14+/m0/s1
SMILES: C[C@]12CCC(=O)C=C1CC[C@@H]3C2=CC[C@]4([C@H]3CC[C@@]4(C(=O)CN5CCN(CC5)CC6=CC=CC=N6)O)C
InChI: InChI=1S/C31H41N3O3/c1-29-11-8-24(35)19-22(29)6-7-25-26(29)9-12-30(2)27(25)10-13-31(30,37)28(36)21-34-17-15-33(16-18-34)20-23-5-3-4-14-32-23/h3-5,9,14,19,25,27,37H,6-8,10-13,15-18,20-21H2,1-2H3/t25-,27+,29+,30+,31+/m1/s1
SMILES: CC1=CCC[C@]2([C@@H](CC[C@]2(CN(CC34CC5CC(C3)CC(C5)C4)C(=O)NC6=CC=C(C=C6)OC)O)C7=C(C=C(C[C@H](CC1)O)C=C7)C(=O)C8=CC9=CC=CC=C9S8)C
InChI: InChI=1S/C50H60N2O5S/c1-32-7-6-19-48(2)43(41-17-11-33(24-39(53)14-10-32)25-42(41)46(54)45-26-37-8-4-5-9-44(37)58-45)18-20-50(48,56)31-52(47(55)51-38-12-15-40(57-3)16-13-38)30-49-27-34-21-35(28-49)23-36(22-34)29-49/h4-5,7-9,11-13,15-17,25-26,34-36,39,43,53,56H,6,10,14,18-24,27-31H2,1-3H3,(H,51,55)/t34?,35?,36?,39-,43-,48-,49?,50+/m0/s1
SMILES: C[C@H]1CCC[C@@H]([C@@H]1C)NC(=O)[C@@H](C)OC(=O)C2=NC=C(C(=C2Cl)Cl)Cl
InChI: InChI=1S/C17H21Cl3N2O3/c1-8-5-4-6-12(9(8)2)22-16(23)10(3)25-17(24)15-14(20)13(19)11(18)7-21-15/h7-10,12H,4-6H2,1-3H3,(H,22,23)/t8-,9+,10+,12-/m0/s1
SMILES: C1=CC=C(C=C1)C(=O)OC[C@H]2[C@@H](C([C@@H](O2)N3C=NC4=C3N=C(N=C4Cl)N)(F)F)OC(=O)C5=CC=CC=C5
InChI: InChI=1S/C24H18ClF2N5O5/c25-18-16-19(31-23(28)30-18)32(12-29-16)22-24(26,27)17(37-21(34)14-9-5-2-6-10-14)15(36-22)11-35-20(33)13-7-3-1-4-8-13/h1-10,12,15,17,22H,11H2,(H2,28,30,31)/t15-,17-,22+/m0/s1
SMILES: CCCCCCCCCCCCC/C=C/[C@H]([C@H](CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)N)O
InChI: InChI=1S/C24H47NO7/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19(27)18(25)17-31-24-23(30)22(29)21(28)20(16-26)32-24/h14-15,18-24,26-30H,2-13,16-17,25H2,1H3/b15-14+/t18-,19+,20+,21+,22-,23+,24+/m0/s1
SMILES: CCO[C@H]([C@@H]1CCO[C@@H]1N2C3=CC=CC=C3N=N2)C4=CC=CC=C4
InChI: InChI=1S/C19H21N3O2/c1-2-23-18(14-8-4-3-5-9-14)15-12-13-24-19(15)22-17-11-7-6-10-16(17)20-21-22/h3-11,15,18-19H,2,12-13H2,1H3/t15-,18-,19-/m0/s1
SMILES: C[C@@H]1C[C@@H]([C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC=C6[C@@]5(CC[C@@H](C6)O)C)C)C)NC1)O
InChI: InChI=1S/C27H43NO3/c1-15-11-23(30)27(28-14-15)16(2)24-22(31-27)13-21-19-6-5-17-12-18(29)7-9-25(17,3)20(19)8-10-26(21,24)4/h5,15-16,18-24,28-30H,6-14H2,1-4H3/t15-,16+,18+,19-,20+,21+,22+,23+,24+,25+,26+,27+/m1/s1
SMILES: C[C@H]1CCCC[C@H]1NC(=O)NC(=O)COC(=O)COC2=C(C=C(C=C2)C)C
InChI: InChI=1S/C20H28N2O5/c1-13-8-9-17(15(3)10-13)26-12-19(24)27-11-18(23)22-20(25)21-16-7-5-4-6-14(16)2/h8-10,14,16H,4-7,11-12H2,1-3H3,(H2,21,22,23,25)/t14-,16+/m0/s1