EdisonScientific/glyph-datasets huggingface dataset:
SMILES: C[C@H]1CCCC[C@@H]1NC(=O)[C@@H](C)OC(=O)C2=CC=C(C=C2)S(=O)(=O)C(F)F
InChI: InChI=1S/C18H23F2NO5S/c1-11-5-3-4-6-15(11)21-16(22)12(2)26-17(23)13-7-9-14(10-8-13)27(24,25)18(19)20/h7-12,15,18H,3-6H2,1-2H3,(H,21,22)/t11-,12+,15-/m0/s1
SMILES: COC1=C(C=C(C=C1)[C@H]2[C@@H]3C(=O)C[C@@H](C=C3NC4=NC=NN24)C5=CC=CC=C5)OC
InChI: InChI=1S/C23H22N4O3/c1-29-19-9-8-15(12-20(19)30-2)22-21-17(26-23-24-13-25-27(22)23)10-16(11-18(21)28)14-6-4-3-5-7-14/h3-10,12-13,16,21-22H,11H2,1-2H3,(H,24,25,26)/t16-,21+,22+/m1/s1
SMILES: CCCCCCC#CC1=CC2=CN(C(=O)N=C2O1)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O
InChI: InChI=1S/C19H24N2O6/c1-2-3-4-5-6-7-8-13-9-12-10-21(19(25)20-17(12)26-13)18-16(24)15(23)14(11-22)27-18/h9-10,14-16,18,22-24H,2-6,11H2,1H3/t14-,15-,16-,18-/m1/s1
SMILES: CCC1[C@@]2(C(C(C(=O)C(CC([C@@H]([C@H](C(=O)[C@H](C(=O)O1)C)C)O[C@@H]3[C@H](C(C[C@@H](O3)C)N(C)C)O)(C)OCCNCCC4=CC=CC=C4)C)C)C(=C)CO2)C
InChI: InChI=1S/C42H66N2O9/c1-12-33-42(9)34(26(3)24-50-42)28(5)35(45)25(2)23-41(8,49-21-20-43-19-18-31-16-14-13-15-17-31)38(29(6)36(46)30(7)39(48)52-33)53-40-37(47)32(44(10)11)22-27(4)51-40/h13-17,25,27-30,32-34,37-38,40,43,47H,3,12,18-24H2,1-2,4-11H3/t25?,27-,28?,29-,30+,32?,33?,34?,37-,38+,40+,41?,42+/m0/s1
SMILES: C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2=O)CC(C4=C([C@H](CC[C@]34C)O)O)CO
InChI: InChI=1S/C20H30O4/c1-19-7-5-14-12(13(19)3-4-16(19)23)9-11(10-21)17-18(24)15(22)6-8-20(14,17)2/h11-15,21-22,24H,3-10H2,1-2H3/t11?,12-,13-,14-,15-,19-,20+/m0/s1
SMILES: CCN1C(=O)[C@H]2CC=C3[C@H]([C@H]2C1=O)C[C@]4(C(=O)N(C(=O)[C@]4([C@H]3C5=C(C6=CC=CC=C6C=C5)O)Cl)C7=C(C(=C(C(=C7F)F)F)F)F)Cl
InChI: InChI=1S/C32H21Cl2F5N2O5/c1-2-40-27(43)15-10-9-14-17(18(15)28(40)44)11-31(33)29(45)41(25-23(38)21(36)20(35)22(37)24(25)39)30(46)32(31,34)19(14)16-8-7-12-5-3-4-6-13(12)26(16)42/h3-9,15,17-19,42H,2,10-11H2,1H3/t15-,17+,18-,19+,31+,32-/m0/s1
SMILES: CC1OC[C@@H]2[C@@H](O1)[C@H](C[C@@H](O2)O[C@H]3[C@H]4COC(=O)[C@@H]4[C@@H](C5=CC6=C(C=C35)OCO6)C7=CC(=C(C(=C7)OC)O)OC)N
InChI: InChI=1S/C29H33NO11/c1-12-35-10-22-28(39-12)17(30)8-23(40-22)41-27-15-7-19-18(37-11-38-19)6-14(15)24(25-16(27)9-36-29(25)32)13-4-20(33-2)26(31)21(5-13)34-3/h4-7,12,16-17,22-25,27-28,31H,8-11,30H2,1-3H3/t12?,16-,17-,22+,23-,24+,25-,27+,28-/m0/s1
SMILES: CCCC1=CC=C(C=C1)C(=O)[C@H]2[C@@H](N3[C@@H]([C@@]24C5=CC=CC=C5NC4=O)C=C(C6=CC=CC=C63)C)C(=O)C7=CC=CS7
InChI: InChI=1S/C35H30N2O3S/c1-3-9-22-15-17-23(18-16-22)32(38)30-31(33(39)28-14-8-19-41-28)37-27-13-7-4-10-24(27)21(2)20-29(37)35(30)25-11-5-6-12-26(25)36-34(35)40/h4-8,10-20,29-31H,3,9H2,1-2H3,(H,36,40)/t29-,30-,31-,35+/m1/s1
SMILES: C[C@]12CCCC([C@@H]1CC[C@]34[C@@H]2CCC([C@H]3C=C4)C#N)(C)C
InChI: InChI=1S/C20H29N/c1-18(2)9-4-10-19(3)16(18)8-12-20-11-7-15(20)14(13-21)5-6-17(19)20/h7,11,14-17H,4-6,8-10,12H2,1-3H3/t14?,15-,16+,17-,19+,20+/m1/s1
SMILES: C[C@H]1C[C@@H]1C2=CC=C(O2)/C=N\NC(=O)C3=CC(=C(C=C3)Cl)S(=O)(=O)N
InChI: InChI=1S/C16H16ClN3O4S/c1-9-6-12(9)14-5-3-11(24-14)8-19-20-16(21)10-2-4-13(17)15(7-10)25(18,22)23/h2-5,7-9,12H,6H2,1H3,(H,20,21)(H2,18,22,23)/b19-8-/t9-,12-/m0/s1
SMILES: COC1=CC(=CC(=C1OC(=O)NC(=O)C2=CC=CC=C2)OC)[C@H]3[C@@H]4[C@@H](CC5=CC6=C(C=C35)OCO6)COC4=O
InChI: InChI=1S/C29H25NO9/c1-34-22-10-17(11-23(35-2)26(22)39-29(33)30-27(31)15-6-4-3-5-7-15)24-19-12-21-20(37-14-38-21)9-16(19)8-18-13-36-28(32)25(18)24/h3-7,9-12,18,24-25H,8,13-14H2,1-2H3,(H,30,31,33)/t18-,24+,25-/m0/s1
SMILES: CC[C@H](C)C1=C([N@+]2([C@@](C(=O)N1OC(=O)C)(OC3=C(O2)C=CC(=C3)C4=C(C(=C(C(=C4OC(=O)C)OC(=O)C)C5=CC=C(C=C5)OC(=O)C)OC(=O)C)OC(=O)C)[C@@H](C)CC)[O-])OC(=O)C
InChI: InChI=1S/C44H46N2O18/c1-12-21(3)37-42(61-28(10)52)46(55)44(22(4)13-2,43(54)45(37)63-29(11)53)62-34-20-31(16-19-33(34)64-46)36-40(59-26(8)50)38(57-24(6)48)35(30-14-17-32(18-15-30)56-23(5)47)39(58-25(7)49)41(36)60-27(9)51/h14-22H,12-13H2,1-11H3/t21-,22-,44+,46-/m0/s1
SMILES: CC(C)OC(=O)[C@@H]1CC2=CC(=O)CC[C@@]2([C@]34[C@@H]1[C@@H]5CC[C@]6([C@]5(C[C@H]3O4)C)CCC(=O)O6)C
InChI: InChI=1S/C26H34O6/c1-14(2)30-22(29)17-12-15-11-16(27)5-8-23(15,3)26-19(31-26)13-24(4)18(21(17)26)6-9-25(24)10-7-20(28)32-25/h11,14,17-19,21H,5-10,12-13H2,1-4H3/t17-,18+,19-,21+,23+,24+,25-,26-/m1/s1
SMILES: C[C@@H]1CC(=O)[C@@H]([C@H]1C[N+](=O)[O-])CC(=O)OCC(=O)NC2=CC=C(C=C2)C
InChI: InChI=1S/C18H22N2O6/c1-11-3-5-13(6-4-11)19-17(22)10-26-18(23)8-14-15(9-20(24)25)12(2)7-16(14)21/h3-6,12,14-15H,7-10H2,1-2H3,(H,19,22)/t12-,14-,15+/m1/s1
SMILES: CC1=CC=C(C=C1)CN(C[C@]2(CC[C@]3([C@H](C2)CC[C@@H]4[C@@H]3CC[C@]5([C@H]4CCC5=O)C)C)O)C(=O)C
InChI: InChI=1S/C30H43NO3/c1-20-5-7-22(8-6-20)18-31(21(2)32)19-30(34)16-15-28(3)23(17-30)9-10-24-25-11-12-27(33)29(25,4)14-13-26(24)28/h5-8,23-26,34H,9-19H2,1-4H3/t23-,24-,25-,26-,28-,29-,30+/m0/s1
SMILES: COC1=C(C=C(C=C1)[C@H]2[C@@H]3[C@@H](C(=O)N(C3=O)C4=CC=C(C=C4)Cl)C5(O2)C(=O)C6=CC=CC=C6C5=O)OC
InChI: InChI=1S/C28H20ClNO7/c1-35-19-12-7-14(13-20(19)36-2)23-21-22(27(34)30(26(21)33)16-10-8-15(29)9-11-16)28(37-23)24(31)17-5-3-4-6-18(17)25(28)32/h3-13,21-23H,1-2H3/t21-,22-,23-/m0/s1
SMILES: CCCCCCCCCCCCCCO[C@H]1[C@@H]([C@H]([C@H]2[C@H](O1)COP(=O)(O2)O)O)O
InChI: InChI=1S/C20H39O8P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-25-20-18(22)17(21)19-16(27-20)15-26-29(23,24)28-19/h16-22H,2-15H2,1H3,(H,23,24)/t16-,17-,18-,19-,20-/m1/s1
SMILES: CC1=CC=C(C=C1)S(=O)(=O)NN=C2CCC(=NNS(=O)(=O)C3=CC=C(C=C3)C)[C@@H]4[C@H]2CC=CC4
InChI: InChI=1S/C24H28N4O4S2/c1-17-7-11-19(12-8-17)33(29,30)27-25-23-15-16-24(22-6-4-3-5-21(22)23)26-28-34(31,32)20-13-9-18(2)10-14-20/h3-4,7-14,21-22,27-28H,5-6,15-16H2,1-2H3/t21-,22+
SMILES: CN1C[C@]2(C3=CC=CC4=C3C(=CC=C4)[C@]2(C15C6=CC=CC=C6N(C5=O)C)O)O
InChI: InChI=1S/C23H20N2O3/c1-24-13-21(27)16-10-5-7-14-8-6-11-17(19(14)16)23(21,28)22(24)15-9-3-4-12-18(15)25(2)20(22)26/h3-12,27-28H,13H2,1-2H3/t21-,22?,23+/m1/s1
SMILES: C[Si](C)(C)O[C@@H]1CC2=CC=CC=C2[C@@H]1NC(=O)[C@@H]([C@@H]([C@H]([C@H](C(=O)NNC(=O)CCCC3=CC=CC=C3)OC/C=C/Br)O[Si](C)(C)C)O[Si](C)(C)C)OC/C=C/Br
InChI: InChI=1S/C40H61Br2N3O8Si3/c1-54(2,3)51-32-28-30-21-13-14-22-31(30)34(32)43-39(47)37(49-26-16-24-41)35(52-55(4,5)6)36(53-56(7,8)9)38(50-27-17-25-42)40(48)45-44-33(46)23-15-20-29-18-11-10-12-19-29/h10-14,16-19,21-22,24-25,32,34-38H,15,20,23,26-28H2,1-9H3,(H,43,47)(H,44,46)(H,45,48)/b24-16+,25-17+/t32-,34+,35-,36-,37-,38-/m1/s1
SMILES: CC1[C@@H]2[C@H](C[C@]3([C@@H](O3)[C@@H]([C@H](C4=C[C@H]2OC4=O)N(C)C)O)C)OC1=O
InChI: InChI=1S/C17H23NO6/c1-7-11-9-5-8(16(21)22-9)12(18(3)4)13(19)14-17(2,24-14)6-10(11)23-15(7)20/h5,7,9-14,19H,6H2,1-4H3/t7?,9-,10+,11+,12+,13-,14+,17+/m1/s1
SMILES: CCCCOC(=O)C1=CC=C(C=C1)NC(=O)[C@@H]2CCCC[C@@H]2C(=O)O
InChI: InChI=1S/C19H25NO5/c1-2-3-12-25-19(24)13-8-10-14(11-9-13)20-17(21)15-6-4-5-7-16(15)18(22)23/h8-11,15-16H,2-7,12H2,1H3,(H,20,21)(H,22,23)/t15-,16+/m1/s1
SMILES: C[C@@]12CCC(=O)[C@@H]1[C@H]3CC[C@@H]4C[C@@H](CC[C@H]4[C@@]3(CC2)C)OC
InChI: InChI=1S/C20H32O2/c1-19-9-8-17(21)18(19)16-6-4-13-12-14(22-3)5-7-15(13)20(16,2)11-10-19/h13-16,18H,4-12H2,1-3H3/t13-,14-,15-,16-,18+,19+,20+/m1/s1
SMILES: C1[C@@H]2C=C[C@H]1[C@@H]3[C@H]2C(=O)[C@@H]4[C@H](C3=O)O4
InChI: InChI=1S/C11H10O3/c12-8-6-4-1-2-5(3-4)7(6)9(13)11-10(8)14-11/h1-2,4-7,10-11H,3H2/t4-,5+,6-,7+,10+,11-
SMILES: CC(=O)N(C1=CC=C(C=C1)OC2=CC=C(C=C2)Cl)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O
InChI: InChI=1S/C20H22ClNO8/c1-11(24)22(30-20-19(27)18(26)17(25)16(10-23)29-20)13-4-8-15(9-5-13)28-14-6-2-12(21)3-7-14/h2-9,16-20,23,25-27H,10H2,1H3/t16-,17-,18+,19-,20+/m1/s1
SMILES: CC1(O[C@@H]2[C@H](C(O[C@@H]2O1)(CO)CO)OCC3=CC=C(C=C3)OC)C
InChI: InChI=1S/C17H24O7/c1-16(2)22-13-14(17(9-18,10-19)24-15(13)23-16)21-8-11-4-6-12(20-3)7-5-11/h4-7,13-15,18-19H,8-10H2,1-3H3/t13-,14-,15+/m1/s1
SMILES: C[C@H]1[C@H]([C@H](C[C@@H](O1)C2C[C@@]([C@@H](C3=CC4=C(C(=C23)O)C(=O)C5=C(C4=O)C(=CC=C5)O)C(=O)OC)(C)O)N(C)C)O[C@@H]6C[C@@H]([C@@H]([C@@H](O6)C)O[C@@H]7CCC(=O)[C@@H](O7)C)O
InChI: InChI=1S/C41H51NO14/c1-17-25(43)11-12-29(53-17)55-39-19(3)54-30(15-27(39)45)56-38-18(2)52-28(14-24(38)42(5)6)23-16-41(4,50)34(40(49)51-7)21-13-22-33(37(48)31(21)23)35(46)20-9-8-10-26(44)32(20)36(22)47/h8-10,13,17-19,23-24,27-30,34,38-39,44-45,48,50H,11-12,14-16H2,1-7H3/t17-,18-,19-,23?,24-,27-,28+,29+,30+,34-,38+,39+,41+/m0/s1
SMILES: CC1=C2C[C@H](CC1)C(=O)[C@@H]3CC[C@H]4[C@@H]5CC[C@@H]([C@]5(CC[C@@H]4[C@]3([C@@H]6[C@H]2OC(O6)(C)C)C)C)[C@H](C)CCCC(C)C
InChI: InChI=1S/C36H58O3/c1-21(2)10-9-11-23(4)27-16-17-28-25-14-15-30-31(37)24-13-12-22(3)26(20-24)32-33(39-34(5,6)38-32)36(30,8)29(25)18-19-35(27,28)7/h21,23-25,27-30,32-33H,9-20H2,1-8H3/t23-,24+,25+,27-,28+,29+,30+,32+,33+,35-,36-/m1/s1
SMILES: CC1([C@H]([C@@H](C2=C(O1)C=CC(=C2)C#N)N3C=CC=CC3=O)Cl)C
InChI: InChI=1S/C17H15ClN2O2/c1-17(2)16(18)15(20-8-4-3-5-14(20)21)12-9-11(10-19)6-7-13(12)22-17/h3-9,15-16H,1-2H3/t15-,16+/m1/s1
SMILES: CCOC(=O)/C=C/C=C/C[C@H]1C[C@@H]([C@H]([C@H](O1)/C=C(/C)\C=C\COC(=O)C(C)(C)C)C)O[Si](C)(C)C(C)(C)C
InChI: InChI=1S/C31H52O6Si/c1-12-34-28(32)19-15-13-14-18-25-22-27(37-38(10,11)31(7,8)9)24(3)26(36-25)21-23(2)17-16-20-35-29(33)30(4,5)6/h13-17,19,21,24-27H,12,18,20,22H2,1-11H3/b14-13+,17-16+,19-15+,23-21-/t24-,25-,26+,27-/m0/s1
SMILES: C[C@@H]1C=C[C@H](N([C@H]1CC2=CC=CC=C2)S(=O)(=O)C3=CC=C(C=C3)C)C
InChI: InChI=1S/C21H25NO2S/c1-16-9-13-20(14-10-16)25(23,24)22-18(3)12-11-17(2)21(22)15-19-7-5-4-6-8-19/h4-14,17-18,21H,15H2,1-3H3/t17-,18-,21+/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=CC(=C8O)CC=C)C(=O)N(C7=O)C9=CC(=CC(=C9)C(F)(F)F)C(F)(F)F)C
InChI: InChI=1S/C45H35ClF6N4O5S/c1-5-7-21-8-6-9-28(37(21)57)36-26-11-12-27-35(41(60)55(39(27)58)25-15-22(44(47,48)49)14-23(16-25)45(50,51)52)30(26)18-31-40(59)56(42(61)43(31,36)3)34-19-32(53-54(34)4)38-20(2)29-17-24(46)10-13-33(29)62-38/h5-6,8-11,13-17,19,27,30-31,35-36,57H,1,7,12,18H2,2-4H3/t27-,30+,31-,35-,36+,43+/m0/s1
SMILES: C1CC[C@H]2[C@@H](C1)C(=O)N(C2=O)CCC(=O)OCC3=NC4=CC=CC=C4C=C3
InChI: InChI=1S/C21H22N2O4/c24-19(27-13-15-10-9-14-5-1-4-8-18(14)22-15)11-12-23-20(25)16-6-2-3-7-17(16)21(23)26/h1,4-5,8-10,16-17H,2-3,6-7,11-13H2/t16-,17+
SMILES: CC1=CC[C@H]2[C@@]3(CCC4[C@@]([C@H]3CC[C@@]2([C@H]1C(=O)OC)C)(CCCC4(C)C)C)C
InChI: InChI=1S/C26H42O2/c1-17-9-10-19-25(5)15-11-18-23(2,3)13-8-14-24(18,4)20(25)12-16-26(19,6)21(17)22(27)28-7/h9,18-21H,8,10-16H2,1-7H3/t18?,19-,20+,21+,24-,25-,26-/m0/s1
SMILES: C[C@H]1CC[C@H]2[C@H](C1)[C@@H](C=C3[C@@]2(C(=O)OC3)C)O
InChI: InChI=1S/C14H20O3/c1-8-3-4-11-10(5-8)12(15)6-9-7-17-13(16)14(9,11)2/h6,8,10-12,15H,3-5,7H2,1-2H3/t8-,10-,11-,12+,14-/m0/s1
SMILES: CC1([C@@H]([C@@H]1C(=O)NC2=NON=C2C3=CC(=C(C=C3)OC)OC)C=C(Cl)Cl)C
InChI: InChI=1S/C18H19Cl2N3O4/c1-18(2)10(8-13(19)20)14(18)17(24)21-16-15(22-27-23-16)9-5-6-11(25-3)12(7-9)26-4/h5-8,10,14H,1-4H3,(H,21,23,24)/t10-,14-/m1/s1
SMILES: CO[C@@H]1[C@@H]([C@H]([C@H]([C@H](O1)COC(=O)C2=CC=CC=C2)O)OC(=O)C3=CC=CC=C3)OC(=O)C4=CC=CC=C4
InChI: InChI=1S/C28H26O9/c1-33-28-24(37-27(32)20-15-9-4-10-16-20)23(36-26(31)19-13-7-3-8-14-19)22(29)21(35-28)17-34-25(30)18-11-5-2-6-12-18/h2-16,21-24,28-29H,17H2,1H3/t21-,22+,23+,24-,28+/m1/s1
SMILES: COCC(=O)N(CC1=CC=CC=C1F)[C@@H]2CC(=C[C@@H]([C@H]2O)OC3=C(C=C(C=C3I)C=O)OC)C(=O)NCCO
InChI: InChI=1S/C27H30FIN2O8/c1-37-15-24(34)31(13-17-5-3-4-6-19(17)28)21-11-18(27(36)30-7-8-32)12-22(25(21)35)39-26-20(29)9-16(14-33)10-23(26)38-2/h3-6,9-10,12,14,21-22,25,32,35H,7-8,11,13,15H2,1-2H3,(H,30,36)/t21-,22+,25+/m1/s1
SMILES: C1C[C@H]2CC3=CC=CC=C3C[C@@H]1[C@H](N2)CC4=CC5=CC=CC=C5O4
InChI: InChI=1S/C22H23NO/c1-2-6-16-12-19-10-9-17(11-15(16)5-1)21(23-19)14-20-13-18-7-3-4-8-22(18)24-20/h1-8,13,17,19,21,23H,9-12,14H2/t17-,19+,21-/m1/s1
SMILES: CC1=C(C=CC(=C1)OC)NC(=O)[C@H]2CCCC[C@@H]2C(=O)[O-]
InChI: InChI=1S/C16H21NO4/c1-10-9-11(21-2)7-8-14(10)17-15(18)12-5-3-4-6-13(12)16(19)20/h7-9,12-13H,3-6H2,1-2H3,(H,17,18)(H,19,20)/p-1/t12-,13-/m0/s1
SMILES: CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1OCCCC(=O)O)COC(=O)C)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C
InChI: InChI=1S/C30H43NO19/c1-13(32)31-23-26(45-17(5)36)24(20(11-42-14(2)33)48-29(23)41-10-8-9-22(39)40)50-30-28(47-19(7)38)27(46-18(6)37)25(44-16(4)35)21(49-30)12-43-15(3)34/h20-21,23-30H,8-12H2,1-7H3,(H,31,32)(H,39,40)/t20-,21-,23-,24-,25+,26-,27+,28-,29-,30+/m1/s1
SMILES: CN(C)CCNC(=O)O[C@H]1[C@H]2COC(=O)[C@@H]2[C@@H](C3=CC4=C(C=C13)OCO4)C5=CC(=C(C(=C5)OC)OC(=O)OCC6=CC=CC=C6)OC
InChI: InChI=1S/C34H36N2O11/c1-36(2)11-10-35-33(38)46-30-22-15-25-24(44-18-45-25)14-21(22)28(29-23(30)17-42-32(29)37)20-12-26(40-3)31(27(13-20)41-4)47-34(39)43-16-19-8-6-5-7-9-19/h5-9,12-15,23,28-30H,10-11,16-18H2,1-4H3,(H,35,38)/t23-,28+,29-,30+/m0/s1
SMILES: COC(=O)[C@H]1[C@H](CCC2C1CC3C4=C(CCN3C2)C5=CC=CC=C5N4)O
InChI: InChI=1S/C21H26N2O3/c1-26-21(25)19-15-10-17-20-14(13-4-2-3-5-16(13)22-20)8-9-23(17)11-12(15)6-7-18(19)24/h2-5,12,15,17-19,22,24H,6-11H2,1H3/t12?,15?,17?,18-,19+/m0/s1
SMILES: C1[C@@H]([C@@H](O[C@@H]1NC2=CC=C(C=C2)[N+](=O)[O-])CO)O
InChI: InChI=1S/C11H14N2O5/c14-6-10-9(15)5-11(18-10)12-7-1-3-8(4-2-7)13(16)17/h1-4,9-12,14-15H,5-6H2/t9-,10-,11-/m0/s1
SMILES: C[C@H]1CCC[C@H]([C@@H]1C)NC(=O)CN2N=C(N=N2)C3=CC(=CC=C3)Cl
InChI: InChI=1S/C17H22ClN5O/c1-11-5-3-8-15(12(11)2)19-16(24)10-23-21-17(20-22-23)13-6-4-7-14(18)9-13/h4,6-7,9,11-12,15H,3,5,8,10H2,1-2H3,(H,19,24)/t11-,12+,15+/m0/s1
SMILES: CCN(CC1=CC=CC=C1)C2=C3C4=C(C(=C2)NC(=O)/C(=C\C=C\[C@@H]([C@@H]([C@H]([C@H]([C@H]([C@@H]([C@@H]([C@H](/C=C/O[C@@]5(C(=O)C3=C(O5)C(=C4O)C)C)OC)C)OC(=O)C)C)O)C)O)C)/C)O
InChI: InChI=1S/C46H58N2O11/c1-11-48(23-31-18-13-12-14-19-31)33-22-32-41(53)36-35(33)37-43(29(7)40(36)52)59-46(9,44(37)54)57-21-20-34(56-10)26(4)42(58-30(8)49)28(6)39(51)27(5)38(50)24(2)16-15-17-25(3)45(55)47-32/h12-22,24,26-28,34,38-39,42,50-53H,11,23H2,1-10H3,(H,47,55)/b16-15+,21-20+,25-17-/t24-,26+,27+,28+,34-,38-,39+,42+,46-/m0/s1
SMILES: C1[C@H]2[C@@H](CS1(=O)=O)SC(=NC(=O)CCC(=O)[O-])N2C3=CC=CC=C3Cl
InChI: InChI=1S/C15H15ClN2O5S2/c16-9-3-1-2-4-10(9)18-11-7-25(22,23)8-12(11)24-15(18)17-13(19)5-6-14(20)21/h1-4,11-12H,5-8H2,(H,20,21)/p-1/t11-,12+/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)OCC=C)CSC5=C(C=CC=N5)C(=O)O
InChI: InChI=1S/C36H36N2O7S/c1-3-19-43-36(42)38-20-28-7-4-5-8-29(28)25-14-16-27(17-15-25)35-44-31(22-46-33-30(34(40)41)9-6-18-37-33)23(2)32(45-35)26-12-10-24(21-39)11-13-26/h3-18,23,31-32,35,39H,1,19-22H2,2H3,(H,38,42)(H,40,41)/t23-,31+,32+,35+/m1/s1
SMILES: C[C@]12CC[C@@](C1(C)C)([C@@H](C2=O)Br)C(=O)NC3=NC=C(C=C3)Br
InChI: InChI=1S/C16H18Br2N2O2/c1-14(2)15(3)6-7-16(14,11(18)12(15)21)13(22)20-10-5-4-9(17)8-19-10/h4-5,8,11H,6-7H2,1-3H3,(H,19,20,22)/t11-,15-,16-/m1/s1
SMILES: C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)NCl
InChI: InChI=1S/C10H12ClN5O4/c11-15-8-5-9(13-2-12-8)16(3-14-5)10-7(19)6(18)4(1-17)20-10/h2-4,6-7,10,17-19H,1H2,(H,12,13,15)/t4-,6-,7-,10-/m1/s1
SMILES: CC1=CC=C(O1)/C=N\N2C(=O)[C@@H]3[C@H]4C=C[C@@H]([C@@H]3C2=O)C45CC5
InChI: InChI=1S/C17H16N2O3/c1-9-2-3-10(22-9)8-18-19-15(20)13-11-4-5-12(14(13)16(19)21)17(11)6-7-17/h2-5,8,11-14H,6-7H2,1H3/b18-8-/t11-,12+,13-,14+
SMILES: CCCC[C@H](CC)CNC(=O)CN1CC[C@@]2(CCCC[C@H]2[C@@H]1C3=CC=C(C=C3)OC)O
InChI: InChI=1S/C26H42N2O3/c1-4-6-9-20(5-2)18-27-24(29)19-28-17-16-26(30)15-8-7-10-23(26)25(28)21-11-13-22(31-3)14-12-21/h11-14,20,23,25,30H,4-10,15-19H2,1-3H3,(H,27,29)/t20-,23-,25-,26+/m0/s1
SMILES: C[C@H]([C@@H]1[C@H]2[C@@]3([C@@H](CC(=O)O3)[C@@H](N2C1=O)C(=O)O)C)O
InChI: InChI=1S/C12H15NO6/c1-4(14)7-9-12(2)5(3-6(15)19-12)8(11(17)18)13(9)10(7)16/h4-5,7-9,14H,3H2,1-2H3,(H,17,18)/t4-,5+,7-,8-,9+,12+/m1/s1
SMILES: CC[C@@H]1[C@H](/C=C(/C=C/C(=O)[C@@H](C[C@@H]([C@@H]([C@H]([C@@H](CC(=O)O1)OCOCC2=CC=CC=C2)C)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)C)O)N(C)C)O)CC=O)C)\C)COCOCC4=CC=CC=C4
InChI: InChI=1S/C47H67NO12/c1-8-40-38(28-56-29-54-26-35-15-11-9-12-16-35)23-31(2)19-20-39(50)32(3)24-37(21-22-49)46(60-47-45(53)43(48(6)7)44(52)34(5)58-47)33(4)41(25-42(51)59-40)57-30-55-27-36-17-13-10-14-18-36/h9-20,22-23,32-34,37-38,40-41,43-47,52-53H,8,21,24-30H2,1-7H3/b20-19+,31-23+/t32-,33+,34-,37+,38-,40-,41-,43+,44-,45-,46-,47+/m1/s1
SMILES: CC(=O)O[C@H]1[C@H]([C@@H]2[C@]([C@H](CCC2(C)C)OC(=O)CN3CCCCC3)([C@@]4([C@@]1(O[C@@](CC4=O)(C)C=C)C)O)C)O
InChI: InChI=1S/C29H45NO8/c1-8-26(5)16-19(32)29(35)27(6)20(37-21(33)17-30-14-10-9-11-15-30)12-13-25(3,4)23(27)22(34)24(36-18(2)31)28(29,7)38-26/h8,20,22-24,34-35H,1,9-17H2,2-7H3/t20-,22-,23-,24-,26-,27-,28+,29-/m0/s1
SMILES: CC1([C@@H]2CC[C@]1([C@@H](C2)O)C[S@@](=O)C3=C4[C@@H](CCC5=C4C=CC(=C5)OC)[C@@H]6[C@H](C3)C(=O)N(C6=O)C7=CC=CC=C7)C
InChI: InChI=1S/C33H37NO5S/c1-32(2)20-13-14-33(32,27(35)16-20)18-40(38)26-17-25-29(31(37)34(30(25)36)21-7-5-4-6-8-21)24-11-9-19-15-22(39-3)10-12-23(19)28(24)26/h4-8,10,12,15,20,24-25,27,29,35H,9,11,13-14,16-18H2,1-3H3/t20-,24-,25+,27-,29-,33-,40-/m1/s1
SMILES: C1[C@@H]2C=C[C@H]1[C@H]3[C@@H]2C(=O)N(C3=O)CCCOC4=CC=C(C=C4)C=O
InChI: InChI=1S/C19H19NO4/c21-11-12-2-6-15(7-3-12)24-9-1-8-20-18(22)16-13-4-5-14(10-13)17(16)19(20)23/h2-7,11,13-14,16-17H,1,8-10H2/t13-,14+,16+,17-
SMILES: CCNC(=O)[C@@]1(C[C@H]([C@H]([C@H](C1)OCC2CC2)O)O)OCC3=CC=CC=C3C#N
InChI: InChI=1S/C21H28N2O5/c1-2-23-20(26)21(28-13-16-6-4-3-5-15(16)11-22)9-17(24)19(25)18(10-21)27-12-14-7-8-14/h3-6,14,17-19,24-25H,2,7-10,12-13H2,1H3,(H,23,26)/t17-,18+,19-,21+/m1/s1
SMILES: CCCCCCC[C@@H](CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O)O
InChI: InChI=1S/C31H54N7O18P3S/c1-4-5-6-7-8-9-19(39)14-22(41)60-13-12-33-21(40)10-11-34-29(44)26(43)31(2,3)16-53-59(50,51)56-58(48,49)52-15-20-25(55-57(45,46)47)24(42)30(54-20)38-18-37-23-27(32)35-17-36-28(23)38/h17-20,24-26,30,39,42-43H,4-16H2,1-3H3,(H,33,40)(H,34,44)(H,48,49)(H,50,51)(H2,32,35,36)(H2,45,46,47)/t19-,20+,24+,25+,26-,30+/m0/s1
SMILES: C[C@H]([C@@H]1[C@H]2[C@H]3CCN(CC3=C(N2C1=O)C(=O)OCC=C)/C(=N/C(=O)OCC=C)/C)O
InChI: InChI=1S/C21H27N3O6/c1-5-9-29-20(27)18-15-11-23(13(4)22-21(28)30-10-6-2)8-7-14(15)17-16(12(3)25)19(26)24(17)18/h5-6,12,14,16-17,25H,1-2,7-11H2,3-4H3/b22-13+/t12-,14+,16-,17-/m1/s1
SMILES: C[C@H](CCC(C(C)C)OC(=O)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C=CC4=CC(=O)C=C[C@]34C)C
InChI: InChI=1S/C29H42O3/c1-18(2)27(32-20(4)30)12-7-19(3)24-10-11-25-23-9-8-21-17-22(31)13-15-28(21,5)26(23)14-16-29(24,25)6/h8-9,13,15,17-19,23-27H,7,10-12,14,16H2,1-6H3/t19-,23+,24-,25+,26+,27?,28+,29-/m1/s1
SMILES: CC1=CC=C(C=C1)[C@H]2[C@@H](C2(Br)Br)C3=CC=C(C=C3)C
InChI: InChI=1S/C17H16Br2/c1-11-3-7-13(8-4-11)15-16(17(15,18)19)14-9-5-12(2)6-10-14/h3-10,15-16H,1-2H3/t15-,16-/m0/s1
SMILES: C1[C@@H](C([C@@H]([C@H]([C@@H]1NC2C=C(C([C@@H]([C@H]2O)O)O)CO)O)O)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)CO
InChI: InChI=1S/C20H35NO13/c22-3-6-1-8(12(26)15(29)11(6)25)21-9-2-7(4-23)19(17(31)13(9)27)34-20-18(32)16(30)14(28)10(5-24)33-20/h1,7-32H,2-5H2/t7-,8?,9-,10-,11?,12+,13+,14-,15+,16+,17-,18-,19?,20-/m1/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=CC(=C5)OC(F)(F)F)O)C(=O)N(C4=O)CCC6=CC=C(C=C6)O
InChI: InChI=1S/C32H26F3NO7/c1-15-12-25(39)28-23(29(15)40)14-21-19(26(28)22-13-18(6-9-24(22)38)43-32(33,34)35)7-8-20-27(21)31(42)36(30(20)41)11-10-16-2-4-17(37)5-3-16/h2-7,9,12-13,20-21,26-27,37-38H,8,10-11,14H2,1H3/t20-,21+,26+,27-/m0/s1
SMILES: C1CN(C[C@@H]1O)C[C@@H]2[C@H]([C@@H](OC(O2)C3=CC=C(C=C3)CN)C4=CC=C(C=C4)CO)C5=CC=CC=C5
InChI: InChI=1S/C29H34N2O4/c30-16-20-6-12-24(13-7-20)29-34-26(18-31-15-14-25(33)17-31)27(22-4-2-1-3-5-22)28(35-29)23-10-8-21(19-32)9-11-23/h1-13,25-29,32-33H,14-19,30H2/t25-,26-,27-,28+,29?/m1/s1
SMILES: CO[C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]2[C@@H]([C@H]([C@@H]([C@@H](O2)C(=O)OCC3=CC=CC=C3)OCC4=CC=C(C=C4)OC)OCC5=CC=CC=C5)O)OCC6=CC=CC=C6)NC(=O)OCC7=CC=CC=C7
InChI: InChI=1S/C50H55NO14/c1-56-38-25-23-37(24-26-38)30-60-45-44(59-29-34-17-9-4-10-18-34)41(53)49(65-46(45)47(54)61-31-35-19-11-5-12-20-35)64-42-39(27-52)63-48(57-2)40(43(42)58-28-33-15-7-3-8-16-33)51-50(55)62-32-36-21-13-6-14-22-36/h3-26,39-46,48-49,52-53H,27-32H2,1-2H3,(H,51,55)/t39-,40-,41-,42-,43-,44-,45+,46-,48+,49-/m1/s1
SMILES: C[C@H]1CCCC[C@@H]1NC(=O)CSC2=NN=C(O2)C3=CC=CC(=C3)C
InChI: InChI=1S/C18H23N3O2S/c1-12-6-5-8-14(10-12)17-20-21-18(23-17)24-11-16(22)19-15-9-4-3-7-13(15)2/h5-6,8,10,13,15H,3-4,7,9,11H2,1-2H3,(H,19,22)/t13-,15-/m0/s1
SMILES: CO[C@H]1C2=CC(=C(C(=C2[C@]1(C3=C(C=C(C=C3)OC)OC)O)OC)O)OC
InChI: InChI=1S/C19H22O7/c1-22-10-6-7-12(13(8-10)23-2)19(21)15-11(18(19)26-5)9-14(24-3)16(20)17(15)25-4/h6-9,18,20-21H,1-5H3/t18-,19-/m0/s1
SMILES: CCCCC[C@@H](C=CC1C[C@H]2C[C@@H]([C@@H]1CC=CCCCC(=O)O)S2)O
InChI: InChI=1S/C21H34O3S/c1-2-3-6-9-17(22)13-12-16-14-18-15-20(25-18)19(16)10-7-4-5-8-11-21(23)24/h4,7,12-13,16-20,22H,2-3,5-6,8-11,14-15H2,1H3,(H,23,24)/t16?,17-,18-,19+,20-/m0/s1
SMILES: CC(C1=NC(=CC=C1)OC2=CC=CC=C2)OC(=O)[C@@H]3[C@@H](C3(C)C)C=C(Cl)Cl
InChI: InChI=1S/C21H21Cl2NO3/c1-13(26-20(25)19-15(12-17(22)23)21(19,2)3)16-10-7-11-18(24-16)27-14-8-5-4-6-9-14/h4-13,15,19H,1-3H3/t13?,15-,19-/m0/s1
SMILES: COC1=C2C(=C(C=C1)Cl)[C@@H]3C=CC[C@@H]3[C@H](N2)C4=CC=CC=C4F
InChI: InChI=1S/C19H17ClFNO/c1-23-16-10-9-14(20)17-11-6-4-7-12(11)18(22-19(16)17)13-5-2-3-8-15(13)21/h2-6,8-12,18,22H,7H2,1H3/t11-,12+,18+/m1/s1
SMILES: CCN1C(=O)[C@H]2CC=C3[C@H]([C@H]2C1=O)C[C@H]4C(=O)N(C(=O)[C@]4([C@H]3C5=C(C(=CC(=C5)Br)OC)O)C6=CC=C(C=C6)Cl)NC7=C(C=C(C=N7)C(F)(F)F)Cl
InChI: InChI=1S/C35H28BrCl2F3N4O6/c1-3-44-30(47)20-9-8-19-21(26(20)32(44)49)13-23-31(48)45(43-29-24(38)10-16(14-42-29)35(39,40)41)33(50)34(23,15-4-6-18(37)7-5-15)27(19)22-11-17(36)12-25(51-2)28(22)46/h4-8,10-12,14,20-21,23,26-27,46H,3,9,13H2,1-2H3,(H,42,43)/t20-,21+,23-,26-,27+,34+/m0/s1
SMILES: CC1(C(=O)[C@@H]([C@H](O1)C2=CC=CC=C2)SC3=CC=CC=C3)C
InChI: InChI=1S/C18H18O2S/c1-18(2)17(19)16(21-14-11-7-4-8-12-14)15(20-18)13-9-5-3-6-10-13/h3-12,15-16H,1-2H3/t15-,16-/m1/s1
SMILES: CCCC(=O)O[C@H]1C[C@H]2C[Si](O[C@H]2[C@H]3[C@@H]1OC(O3)(C)C)(C)C
InChI: InChI=1S/C16H28O5Si/c1-6-7-12(17)18-11-8-10-9-22(4,5)21-13(10)15-14(11)19-16(2,3)20-15/h10-11,13-15H,6-9H2,1-5H3/t10-,11-,13+,14+,15-/m0/s1
SMILES: CCC1=CC2=C(C=C1)C(=O)N([C@@H]3[C@@H]2CNC3)C4=CC=CC=C4.Cl
InChI: InChI=1S/C19H20N2O.ClH/c1-2-13-8-9-15-16(10-13)17-11-20-12-18(17)21(19(15)22)14-6-4-3-5-7-14;/h3-10,17-18,20H,2,11-12H2,1H3;1H/t17-,18+;/m1./s1
SMILES: C[C@H]1[C@H]([C@H]([C@H]([C@@H](O1)O[C@H]2CC[C@@]3([C@H]4C[C@H]([C@@]5([C@H](CC[C@@]5([C@@H]4CC[C@@]3(C2)O)O)C6=CC(=O)OC6)C)O)C)O)O)O
InChI: InChI=1S/C29H44O10/c1-14-22(32)23(33)24(34)25(38-14)39-16-4-7-26(2)19-11-20(30)27(3)17(15-10-21(31)37-13-15)6-9-29(27,36)18(19)5-8-28(26,35)12-16/h10,14,16-20,22-25,30,32-36H,4-9,11-13H2,1-3H3/t14-,16-,17+,18+,19-,20+,22+,23+,24+,25-,26+,27-,28-,29-/m0/s1
SMILES: CC1=CC=C(C=C1)S[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)COCC3=CC=C(C=C3)Cl)OCC4=CC=C(C=C4)Cl)OCC5=CC=C(C=C5)Cl)N=[N+]=[N-]
InChI: InChI=1S/C34H32Cl3N3O4S/c1-22-2-16-29(17-3-22)45-34-31(39-40-38)33(43-20-25-8-14-28(37)15-9-25)32(42-19-24-6-12-27(36)13-7-24)30(44-34)21-41-18-23-4-10-26(35)11-5-23/h2-17,30-34H,18-21H2,1H3/t30-,31-,32+,33-,34+/m1/s1
SMILES: C[C@H](CC=C)C(=O)O[C@H]1[C@H]([C@H](O[C@@H]([C@@H]1OC(=O)[C@H](C)CC=C)OC)CO)OC(=O)NC2=CC=C(C=C2)C#N
InChI: InChI=1S/C27H34N2O9/c1-6-8-16(3)24(31)36-22-21(38-27(33)29-19-12-10-18(14-28)11-13-19)20(15-30)35-26(34-5)23(22)37-25(32)17(4)9-7-2/h6-7,10-13,16-17,20-23,26,30H,1-2,8-9,15H2,3-5H3,(H,29,33)/t16-,17-,20-,21+,22+,23-,26+/m1/s1
SMILES: C/C(=C\CS(=O)(=O)C1=CC=CC=C1)/CC[C@@H]2[C@H](C=C[C@@]2(C)C/C=C(\C)/CO)C3(OCCO3)C
InChI: InChI=1S/C27H38O5S/c1-21(14-19-33(29,30)23-8-6-5-7-9-23)10-11-24-25(27(4)31-17-18-32-27)13-16-26(24,3)15-12-22(2)20-28/h5-9,12-14,16,24-25,28H,10-11,15,17-20H2,1-4H3/b21-14+,22-12+/t24-,25+,26-/m1/s1
SMILES: CC1=C2[C@H](C(=O)[C@@]3([C@H](C[C@@H]4[C@](C3[C@@H]([C@@](C2(C)C)(C[C@@H]1OC(=O)[C@@H]([C@H](C5=CC=CC=C5)NC(=O)[C@H]([C@H](C)Br)Br)O)O)OC(=O)C6=CC=CC=C6)(CO4)OC(=O)C)O)C)OC(=O)C
InChI: InChI=1S/C44H51Br2NO14/c1-21-27(59-40(55)33(51)32(25-14-10-8-11-15-25)47-38(53)31(46)22(2)45)19-44(56)37(60-39(54)26-16-12-9-13-17-26)35-42(7,28(50)18-29-43(35,20-57-29)61-24(4)49)36(52)34(58-23(3)48)30(21)41(44,5)6/h8-17,22,27-29,31-35,37,50-51,56H,18-20H2,1-7H3,(H,47,53)/t22-,27-,28-,29+,31-,32-,33+,34+,35?,37-,42+,43-,44+/m0/s1
SMILES: C1C=CC[C@@H]([C@@H]1C(=O)NC2=CC=C(C=C2)OC3=CC=C(C=C3)C#N)C(=O)[O-]
InChI: InChI=1S/C21H18N2O4/c22-13-14-5-9-16(10-6-14)27-17-11-7-15(8-12-17)23-20(24)18-3-1-2-4-19(18)21(25)26/h1-2,5-12,18-19H,3-4H2,(H,23,24)(H,25,26)/p-1/t18-,19+/m1/s1
SMILES: C1=CC=C(C=C1)CC2=CN(C(=O)N=C2N)[C@H]3[C@H]([C@@H]([C@H](O3)COP(=O)(O)O)OP(=O)(O)O)F
InChI: InChI=1S/C16H20FN3O10P2/c17-12-13(30-32(25,26)27)11(8-28-31(22,23)24)29-15(12)20-7-10(14(18)19-16(20)21)6-9-4-2-1-3-5-9/h1-5,7,11-13,15H,6,8H2,(H2,18,19,21)(H2,22,23,24)(H2,25,26,27)/t11-,12+,13-,15-/m1/s1