EdisonScientific/glyph-datasets huggingface dataset:
SMILES: C[C@@]12CCC(=NOCC(=O)[O-])C=C1CC[C@H]3[C@@H]2CC[C@@]4([C@@H]3CC[C@]4(C)O)C
InChI: InChI=1S/C22H33NO4/c1-20-9-6-15(23-27-13-19(24)25)12-14(20)4-5-16-17(20)7-10-21(2)18(16)8-11-22(21,3)26/h12,16-18,26H,4-11,13H2,1-3H3,(H,24,25)/p-1/t16-,17-,18+,20+,21+,22-/m0/s1
SMILES: CCOC(=O)[C@H](CCSC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)O)NC(=O)C(F)(F)F
InChI: InChI=1S/C18H23F3N6O6S/c1-2-32-16(30)8(26-17(31)18(19,20)21)3-4-34-5-9-11(28)12(29)15(33-9)27-7-25-10-13(22)23-6-24-14(10)27/h6-9,11-12,15,28-29H,2-5H2,1H3,(H,26,31)(H2,22,23,24)/t8-,9+,11+,12+,15+/m0/s1
SMILES: C[C@@H]1CCC(=O)/C(=C\CC/C(=C\C=C(\C(=O)[C@H]1O)/C(C)C)/C)/CO
InChI: InChI=1S/C20H30O4/c1-13(2)17-10-8-14(3)6-5-7-16(12-21)18(22)11-9-15(4)19(23)20(17)24/h7-8,10,13,15,19,21,23H,5-6,9,11-12H2,1-4H3/b14-8-,16-7-,17-10+/t15-,19+/m1/s1
SMILES: C1C[C@H]2C=C[C@@H]1[C@H]3[C@H]2C(=O)N(C3=O)/N=C\C4=CC=C(O4)C5=C(C=C(C=C5)[N+](=O)[O-])Br
InChI: InChI=1S/C21H16BrN3O5/c22-16-9-13(25(28)29)5-7-15(16)17-8-6-14(30-17)10-23-24-20(26)18-11-1-2-12(4-3-11)19(18)21(24)27/h1-2,5-12,18-19H,3-4H2/b23-10-/t11-,12+,18-,19-/m0/s1
SMILES: C[C@@H](C(=O)NCC1=CC(=CC=C1)C2=CC(=CC=C2)[C@H]3O[C@H](C[C@H](O3)C4=CC=C(C=C4)CO)CN5[C@@H]6CCCC[C@@H]6CC[C@@H]5C(=O)NC(C)(C)C)OC(=O)C
InChI: InChI=1S/C44H57N3O7/c1-28(52-29(2)49)41(50)45-25-31-10-8-12-34(22-31)35-13-9-14-36(23-35)43-53-37(24-40(54-43)33-18-16-30(27-48)17-19-33)26-47-38-15-7-6-11-32(38)20-21-39(47)42(51)46-44(3,4)5/h8-10,12-14,16-19,22-23,28,32,37-40,43,48H,6-7,11,15,20-21,24-27H2,1-5H3,(H,45,50)(H,46,51)/t28-,32+,37+,38+,39+,40-,43-/m0/s1
SMILES: C[C@H]([C@@H]1[C@@H]2N(C1=O)C(=C(S2)CN3CCC[C@@H](C3)C(=O)N)C(=O)OCC=C)O
InChI: InChI=1S/C18H25N3O5S/c1-3-7-26-18(25)14-12(9-20-6-4-5-11(8-20)15(19)23)27-17-13(10(2)22)16(24)21(14)17/h3,10-11,13,17,22H,1,4-9H2,2H3,(H2,19,23)/t10-,11+,13+,17-/m1/s1
SMILES: COC1=CC=C(C=C1)COCCCCCCCCCC[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)COCC3=CC=CC=C3)CC(=O)CC([C@H]([C@@H](COCC4=CC=CC=C4)O)OCC5=CC=CC=C5)O)OCC6=CC=CC=C6)N7C(=O)C8=CC=CC=C8C7=O
InChI: InChI=1S/C67H79NO12/c1-74-55-37-35-53(36-38-55)42-75-39-23-7-5-3-2-4-6-20-34-61-63(68-66(72)56-32-21-22-33-57(56)67(68)73)64(78-45-51-28-16-10-17-29-51)58(62(80-61)48-77-44-50-26-14-9-15-27-50)40-54(69)41-59(70)65(79-46-52-30-18-11-19-31-52)60(71)47-76-43-49-24-12-8-13-25-49/h8-19,21-22,24-33,35-38,58-65,70-71H,2-7,20,23,34,39-48H2,1H3/t58-,59?,60-,61+,62-,63+,64+,65-/m1/s1
SMILES: C[C@H]([C@H]1[C@@H](O1)C[C@H]2CO[C@H]([C@@H]([C@@H]2O)O)C/C(=C/C3=NC=C(O3)C4=CC(=NO4)OCCOC(=O)C)/C)[C@H](C)O
InChI: InChI=1S/C26H36N2O10/c1-13(7-19-25(32)24(31)17(12-35-19)9-20-26(37-20)14(2)15(3)29)8-22-27-11-21(36-22)18-10-23(28-38-18)34-6-5-33-16(4)30/h8,10-11,14-15,17,19-20,24-26,29,31-32H,5-7,9,12H2,1-4H3/b13-8+/t14-,15-,17-,19-,20-,24+,25-,26-/m0/s1
SMILES: C1C=C2[C@@H](C[C@H]3C(=O)C(=CC(=O)[C@]3([C@H]2C4=C(C=CC(=C4)OC(F)(F)F)O)C5=CC=CC=C5)C6=CC=CC=C6)[C@@H]7[C@H]1C(=O)N(C7=O)C8=CC=CC(=C8)C(=O)O
InChI: InChI=1S/C42H30F3NO8/c43-42(44,45)54-26-14-17-33(47)31(19-26)36-27-15-16-28-35(39(51)46(38(28)50)25-13-7-10-23(18-25)40(52)53)30(27)20-32-37(49)29(22-8-3-1-4-9-22)21-34(48)41(32,36)24-11-5-2-6-12-24/h1-15,17-19,21,28,30,32,35-36,47H,16,20H2,(H,52,53)/t28-,30+,32-,35-,36+,41-/m0/s1
SMILES: C1=CC=C2C3[C@@H]4[C@@H](C(C2=C1)C5=CC=CC=C35)C(=O)N(C4=O)O
InChI: InChI=1S/C18H13NO3/c20-17-15-13-9-5-1-2-6-10(9)14(16(15)18(21)19(17)22)12-8-4-3-7-11(12)13/h1-8,13-16,22H/t13?,14?,15-,16-/m1/s1
SMILES: C[C@H]1C[C@@H]2[C@@](C1=O)(C[C@@]3(C[C@@H]4[C@]2(O3)[C@@H](C[C@]5([C@@H]4OC(=O)O5)C(=O)C)C)CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C
InChI: InChI=1S/C29H48O8Si2/c1-17-12-21-28(22(17)31,37-38(7,8)9)15-26(16-33-39(10,11)25(4,5)6)14-20-23-27(19(3)30,35-24(32)34-23)13-18(2)29(20,21)36-26/h17-18,20-21,23H,12-16H2,1-11H3/t17-,18+,20-,21+,23+,26-,27+,28+,29+/m0/s1
SMILES: CC[Si](CC)(CC)O[C@@]1([C@@H](CC[C@H](O1)C[C@@H](/C(=C/C=C/I)/C)OC)C)C(=O)C(=O)N2CCCC[C@H]2C(=O)O
InChI: InChI=1S/C28H46INO7Si/c1-7-38(8-2,9-3)37-28(25(31)26(32)30-18-11-10-14-23(30)27(33)34)21(5)15-16-22(36-28)19-24(35-6)20(4)13-12-17-29/h12-13,17,21-24H,7-11,14-16,18-19H2,1-6H3,(H,33,34)/b17-12+,20-13+/t21-,22+,23+,24+,28+/m1/s1
SMILES: COC1=CC=C(C=C1)CN2[C@@H]3[C@@H]([C@H]4C[C@H]([C@@H]3OC4=O)O)N(C2=S)C5=CC=CC=C5
InChI: InChI=1S/C22H22N2O4S/c1-27-15-9-7-13(8-10-15)12-23-19-18(16-11-17(25)20(19)28-21(16)26)24(22(23)29)14-5-3-2-4-6-14/h2-10,16-20,25H,11-12H2,1H3/t16-,17-,18-,19-,20+/m1/s1
SMILES: C=CCC1=C(C(=CC=C1)[C@H]2C3=CC[C@H]4[C@@H]([C@@H]3C[C@@]5([C@]2(C(=O)N(C5=O)C6=CC=C(C=C6)F)Cl)Cl)C(=O)N(C4=O)C(=O)N)O
InChI: InChI=1S/C30H24Cl2FN3O6/c1-2-4-14-5-3-6-19(23(14)37)22-17-11-12-18-21(25(39)36(24(18)38)28(34)42)20(17)13-29(31)26(40)35(27(41)30(22,29)32)16-9-7-15(33)8-10-16/h2-3,5-11,18,20-22,37H,1,4,12-13H2,(H2,34,42)/t18-,20+,21-,22+,29+,30-/m0/s1
SMILES: CC(CC(=O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=CN=C3N(C)C)O)O)CC(C)(C)C
InChI: InChI=1S/C21H33N5O5/c1-12(8-21(2,3)4)7-14(27)30-9-13-16(28)17(29)20(31-13)26-11-24-15-18(25(5)6)22-10-23-19(15)26/h10-13,16-17,20,28-29H,7-9H2,1-6H3/t12?,13-,16-,17-,20-/m1/s1
SMILES: CC(C)C[C@]1([C@H]2[C@@H]([C@@H]([NH2+]1)C3=CC=CC=C3O)C(=O)N(C2=O)C)C(=O)[O-]
InChI: InChI=1S/C18H22N2O5/c1-9(2)8-18(17(24)25)13-12(15(22)20(3)16(13)23)14(19-18)10-6-4-5-7-11(10)21/h4-7,9,12-14,19,21H,8H2,1-3H3,(H,24,25)/t12-,13-,14-,18-/m0/s1
SMILES: C1=C[C@H]2[C@H]([C@H]([C@@H]1O2)C(=O)NCC3=CC=NC=C3)C(=O)O
InChI: InChI=1S/C14H14N2O4/c17-13(16-7-8-3-5-15-6-4-8)11-9-1-2-10(20-9)12(11)14(18)19/h1-6,9-12H,7H2,(H,16,17)(H,18,19)/t9-,10+,11+,12-/m1/s1
SMILES: C1[C@@H]([C@H](O[C@H]2[C@H]1O[C@@H](OC2)C3=CC=CC=C3)CCCO)O
InChI: InChI=1S/C16H22O5/c17-8-4-7-13-12(18)9-14-15(20-13)10-19-16(21-14)11-5-2-1-3-6-11/h1-3,5-6,12-18H,4,7-10H2/t12-,13+,14-,15+,16+/m0/s1
SMILES: C[C@H]1CCCC[C@@H]1NC(=O)[C@@H](C)OC(=O)C2=CC=C(C=C2)NC(=O)CC#N
InChI: InChI=1S/C20H25N3O4/c1-13-5-3-4-6-17(13)23-19(25)14(2)27-20(26)15-7-9-16(10-8-15)22-18(24)11-12-21/h7-10,13-14,17H,3-6,11H2,1-2H3,(H,22,24)(H,23,25)/t13-,14+,17-/m0/s1
SMILES: CON=C1C[C@@H]([C@@]2([C@@H]3C1=C[C@@H]([C@H]([C@@H]3C4=C(O2)C=CC(=C4)OCCN5CC5)CCCCO)CCCCO)OCC=C)N(CC6=CC=C(C=C6)F)C(=O)OCCC=C
InChI: InChI=1S/C44H58FN3O8/c1-4-6-25-54-43(51)48(30-31-13-15-33(45)16-14-31)40-29-38(46-52-3)36-27-32(11-7-9-22-49)35(12-8-10-23-50)41-37-28-34(53-26-21-47-19-20-47)17-18-39(37)56-44(40,42(36)41)55-24-5-2/h4-5,13-18,27-28,32,35,40-42,49-50H,1-2,6-12,19-26,29-30H2,3H3/t32-,35+,40-,41+,42+,44+/m0/s1
SMILES: C[N+]1=C2C=CC(=NN2C=C1)S/C=C/C3=C(N4[C@@H]([C@@H](C4=O)NC(=O)/C(=N\OC)/C5=NSC(=N5)N)SC3)C(=O)[O-]
InChI: InChI=1S/C21H19N9O5S3/c1-28-6-7-29-12(28)4-3-11(25-29)36-8-5-10-9-37-19-14(18(32)30(19)15(10)20(33)34)23-17(31)13(26-35-2)16-24-21(22)38-27-16/h3-8,14,19H,9H2,1-2H3,(H3-,22,23,24,27,31,33,34)/b8-5+,26-13-/t14-,19-/m1/s1
SMILES: C1C=C2[C@@H](C[C@]3(C(=O)N(C(=O)[C@]3([C@H]2C4=COC5=C(C4)C=C(C=C5)O)Cl)C6=CC=C(C=C6)F)Cl)[C@@H]7[C@H]1C(=O)N(C7=O)C8=CC(=C(C=C8)C(=O)O)O
InChI: InChI=1S/C36H25Cl2FN2O9/c37-35-14-25-22(8-9-24-28(25)31(45)40(30(24)44)20-5-7-23(32(46)47)26(43)13-20)29(17-11-16-12-21(42)6-10-27(16)50-15-17)36(35,38)34(49)41(33(35)48)19-3-1-18(39)2-4-19/h1-8,10,12-13,15,24-25,28-29,42-43H,9,11,14H2,(H,46,47)/t24-,25+,28-,29-,35+,36-/m0/s1
SMILES: C1C[C@H]2C[C@@H]1C[C@@H]2OC([N+](=O)[O-])([N+](=O)[O-])F
InChI: InChI=1S/C8H11FN2O5/c9-8(10(12)13,11(14)15)16-7-4-5-1-2-6(7)3-5/h5-7H,1-4H2/t5-,6+,7+/m1/s1
SMILES: C[C@H]1[C@H]2C=C[C@@H](N1C(=O)OC)[C@H]([C@@H]2C(=O)[O-])C(=O)[O-]
InChI: InChI=1S/C12H15NO6/c1-5-6-3-4-7(13(5)12(18)19-2)9(11(16)17)8(6)10(14)15/h3-9H,1-2H3,(H,14,15)(H,16,17)/p-2/t5-,6+,7+,8+,9+/m0/s1
SMILES: C1C=CC[C@H]2[C@@H]1C(=O)N(C2=O)CC(=O)NC3=NC4=CC=CC=C4S3
InChI: InChI=1S/C17H15N3O3S/c21-14(19-17-18-12-7-3-4-8-13(12)24-17)9-20-15(22)10-5-1-2-6-11(10)16(20)23/h1-4,7-8,10-11H,5-6,9H2,(H,18,19,21)/t10-,11+
SMILES: COC1=CC=C(C=C1)[C@@H]2OC[C@@H]3[C@@H](O2)C[C@H]([C@@H](O3)OCC[Si](C)(C)C)OC(=O)C4=CC=CC=C4
InChI: InChI=1S/C26H34O7Si/c1-28-20-12-10-19(11-13-20)25-30-17-23-21(32-25)16-22(26(33-23)29-14-15-34(2,3)4)31-24(27)18-8-6-5-7-9-18/h5-13,21-23,25-26H,14-17H2,1-4H3/t21-,22+,23+,25+,26+/m0/s1
SMILES: CC1=CC=C(C=C1)C(=O)COC2=CC=CC(=C2)N3C(=O)[C@H]4[C@@H]5CC[C@@H](C5)[C@@H]4C3=O
InChI: InChI=1S/C24H23NO4/c1-14-5-7-15(8-6-14)20(26)13-29-19-4-2-3-18(12-19)25-23(27)21-16-9-10-17(11-16)22(21)24(25)28/h2-8,12,16-17,21-22H,9-11,13H2,1H3/t16-,17+,21-,22-/m0/s1
SMILES: CC1=C2C(=CC=C1)C[C@@H]3C[C@H]4[C@@H]5CCC6=C([C@H]5CC[C@@]4([C@H]3N2)C)C=CC(=C6)OC
InChI: InChI=1S/C27H33NO/c1-16-5-4-6-18-13-19-15-24-23-9-7-17-14-20(29-3)8-10-21(17)22(23)11-12-27(24,2)26(19)28-25(16)18/h4-6,8,10,14,19,22-24,26,28H,7,9,11-13,15H2,1-3H3/t19-,22-,23-,24+,26+,27+/m1/s1
SMILES: C1=CC=C2C(=C1)C=CC3=C2C4=C(C=C3)[C@@H]([C@@H]([C@H]5[C@H]4O5)O)O
InChI: InChI=1S/C18H14O3/c19-15-12-8-7-10-6-5-9-3-1-2-4-11(9)13(10)14(12)17-18(21-17)16(15)20/h1-8,15-20H/t15-,16-,17-,18-/m0/s1
SMILES: C1=CC=C(C=C1)COC[C@@H]2[C@H]([C@@H](C(C(=O)O2)OCC3=CC=CC=C3)OCC4=CC=CC=C4)OCC5=CC=CC=C5
InChI: InChI=1S/C34H34O6/c35-34-33(39-24-29-19-11-4-12-20-29)32(38-23-28-17-9-3-10-18-28)31(37-22-27-15-7-2-8-16-27)30(40-34)25-36-21-26-13-5-1-6-14-26/h1-20,30-33H,21-25H2/t30-,31-,32+,33?/m1/s1
SMILES: C[C@@]1([C@@H]2[C@@H]([C@@H](N1)C3=CC=CC=C3F)C(=O)N(C2=O)C4=CC=CC=C4)C(=O)OC
InChI: InChI=1S/C21H19FN2O4/c1-21(20(27)28-2)16-15(17(23-21)13-10-6-7-11-14(13)22)18(25)24(19(16)26)12-8-4-3-5-9-12/h3-11,15-17,23H,1-2H3/t15-,16+,17-,21+/m0/s1
SMILES: CC(=O)OC[C@@H]1[C@@H]([C@@H]([C@H]([C@H](O1)C[C@H]2[C@@H]([C@H]([C@H](CC2=O)OC)OC(=O)C)O)OC(=O)C)OC(=O)C)OC(=O)C
InChI: InChI=1S/C24H34O14/c1-10(25)33-9-19-23(36-13(4)28)24(37-14(5)29)22(35-12(3)27)18(38-19)7-15-16(30)8-17(32-6)21(20(15)31)34-11(2)26/h15,17-24,31H,7-9H2,1-6H3/t15-,17+,18-,19-,20+,21+,22+,23+,24-/m1/s1
SMILES: C[C@@H]1CC[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@@H]7[C@@H](O[C@H]([C@@H]([C@@H]7O)O)O)C)C)C)C)NC1
InChI: InChI=1S/C33H53NO6/c1-17-8-13-33(34-16-17)18(2)26-25(40-33)15-24-22-7-6-20-14-21(39-29-19(3)38-30(37)28(36)27(29)35)9-11-31(20,4)23(22)10-12-32(24,26)5/h6,17-19,21-30,34-37H,7-16H2,1-5H3/t17-,18+,19+,21+,22-,23+,24+,25+,26+,27+,28-,29-,30-,31+,32+,33-/m1/s1
SMILES: C/C=C/C=C/C1=C(C(=O)C[C@@H]([C@H]1C(=O)OC)/C=C/C)C(=O)OC
InChI: InChI=1S/C18H22O5/c1-5-7-8-10-13-15(17(20)22-3)12(9-6-2)11-14(19)16(13)18(21)23-4/h5-10,12,15H,11H2,1-4H3/b7-5+,9-6+,10-8+/t12-,15+/m0/s1
SMILES: CC1=C(C2=C(C(=C1O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO[C@H]4[C@@H]([C@H]([C@@H](O4)CO)O)O)O)O)O)C)O[C@@H](CC2=O)C5=CC=C(C=C5)OC)O
InChI: InChI=1S/C29H36O14/c1-11-20(32)19-15(31)8-16(13-4-6-14(38-3)7-5-13)40-27(19)12(2)26(11)43-29-25(37)23(35)22(34)18(42-29)10-39-28-24(36)21(33)17(9-30)41-28/h4-7,16-18,21-25,28-30,32-37H,8-10H2,1-3H3/t16-,17-,18+,21-,22+,23-,24+,25+,28+,29-/m0/s1
SMILES: C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2[C@H](C[C@]4([C@H]3CC[C@@H]4O)C)F
InChI: InChI=1S/C19H27FO2/c1-18-8-7-12(21)9-11(18)3-4-13-14-5-6-16(22)19(14,2)10-15(20)17(13)18/h9,13-17,22H,3-8,10H2,1-2H3/t13-,14-,15-,16-,17+,18-,19-/m0/s1
SMILES: CC(=O)O[C@H]1CC[C@]2([C@H](C1)CC[C@@H]3[C@@H]2CC[C@]\4([C@H]3CC/C4=C\5/C(=NC(=O)N=C5N)C6=CC=CC=C6)C)C
InChI: InChI=1S/C31H39N3O3/c1-18(35)37-21-13-15-30(2)20(17-21)9-10-22-23-11-12-25(31(23,3)16-14-24(22)30)26-27(19-7-5-4-6-8-19)33-29(36)34-28(26)32/h4-8,20-24H,9-17H2,1-3H3,(H2,32,34,36)/b26-25+/t20-,21-,22-,23-,24-,30-,31-/m0/s1
SMILES: COC1=CC=CC(=C1)N2CCN(CC2)C[C@H]3C[C@@H]4C[C@H]3C=C4
InChI: InChI=1S/C19H26N2O/c1-22-19-4-2-3-18(13-19)21-9-7-20(8-10-21)14-17-12-15-5-6-16(17)11-15/h2-6,13,15-17H,7-12,14H2,1H3/t15-,16+,17+/m0/s1
SMILES: CC1([C@H]([C@@H]1C(=O)NC2=CC=CC(=C2)C(F)(F)F)C=C(Cl)Cl)C
InChI: InChI=1S/C15H14Cl2F3NO/c1-14(2)10(7-11(16)17)12(14)13(22)21-9-5-3-4-8(6-9)15(18,19)20/h3-7,10,12H,1-2H3,(H,21,22)/t10-,12+/m0/s1
SMILES: CCCC1=CC(=O)OC2=CC(=C(C=C12)Cl)OCC(=O)N[C@H]3CCC[C@H]([C@@H]3C)C
InChI: InChI=1S/C22H28ClNO4/c1-4-6-15-9-22(26)28-19-11-20(17(23)10-16(15)19)27-12-21(25)24-18-8-5-7-13(2)14(18)3/h9-11,13-14,18H,4-8,12H2,1-3H3,(H,24,25)/t13-,14+,18+/m1/s1
SMILES: CC1=C(C=CC(=C1)F)[C@H]2CN(CC[C@@H]2C(=O)N(C)[C@H](C)C3=CC(=CC(=C3)C(F)(F)F)C(F)(F)F)N4CCS(=O)(=O)CC4
InChI: InChI=1S/C28H32F7N3O3S/c1-17-12-22(29)4-5-23(17)25-16-38(37-8-10-42(40,41)11-9-37)7-6-24(25)26(39)36(3)18(2)19-13-20(27(30,31)32)15-21(14-19)28(33,34)35/h4-5,12-15,18,24-25H,6-11,16H2,1-3H3/t18-,24+,25-/m1/s1
SMILES: CC1=C[C@@H]2[C@H](C1)[C@@]3(C(=C([C@]2(C3(OC)OC)Cl)Cl)Cl)Cl
InChI: InChI=1S/C13H14Cl4O2/c1-6-4-7-8(5-6)12(17)10(15)9(14)11(7,16)13(12,18-2)19-3/h4,7-8H,5H2,1-3H3/t7-,8+,11-,12+/m1/s1
SMILES: C[C@@H]1C[C@@H]([C@@H]2[C@H]([C@H](C=CC2=C1)C)CC[C@@H]3C[C@H](CC(=O)O3)O)OC(=O)C(C)(C)C(=O)N4CCOCC4
InChI: InChI=1S/C28H41NO7/c1-17-13-19-6-5-18(2)22(8-7-21-15-20(30)16-24(31)35-21)25(19)23(14-17)36-27(33)28(3,4)26(32)29-9-11-34-12-10-29/h5-6,13,17-18,20-23,25,30H,7-12,14-16H2,1-4H3/t17-,18-,20+,21+,22-,23-,25-/m0/s1
SMILES: C[C@@]1(C(=O)N2[C@@](O1)([C@@H]3CCCN3C(=O)N2CC4=CC=CC=C4)O)C(=O)O
InChI: InChI=1S/C17H19N3O6/c1-16(14(22)23)13(21)20-17(25,26-16)12-8-5-9-18(12)15(24)19(20)10-11-6-3-2-4-7-11/h2-4,6-7,12,25H,5,8-10H2,1H3,(H,22,23)/t12-,16+,17-/m0/s1
SMILES: CN(C)CCN1[C@]2(CCCC[C@@H]2C[C@H]3[C@]1(CCCC3)C#N)C#N
InChI: InChI=1S/C19H30N4/c1-22(2)11-12-23-18(14-20)9-5-3-7-16(18)13-17-8-4-6-10-19(17,23)15-21/h16-17H,3-13H2,1-2H3/t16-,17+,18-,19+
SMILES: CNS(=O)(=O)C1=CC(=C(C=C1)NCC(=O)N2CC[C@H]3CCCC[C@@H]3C2)[N+](=O)[O-]
InChI: InChI=1S/C18H26N4O5S/c1-19-28(26,27)15-6-7-16(17(10-15)22(24)25)20-11-18(23)21-9-8-13-4-2-3-5-14(13)12-21/h6-7,10,13-14,19-20H,2-5,8-9,11-12H2,1H3/t13-,14-/m1/s1
SMILES: C1CC[C@H]2[C@@H](C1)C(=O)N(C2=O)CCC(=O)OCC(=O)NCC3=CC=C(C=C3)Cl
InChI: InChI=1S/C20H23ClN2O5/c21-14-7-5-13(6-8-14)11-22-17(24)12-28-18(25)9-10-23-19(26)15-3-1-2-4-16(15)20(23)27/h5-8,15-16H,1-4,9-12H2,(H,22,24)/t15-,16+
SMILES: COC1=C(C(=C2C(=C1)C[C@@]([C@@](CC3=CC(=C(C(=C32)OC)OCC4=CC=CC=C4)OCC5=CC=CC=C5)(COS(=O)(=O)C)O)(COS(=O)(=O)C)O)OC)OC
InChI: InChI=1S/C38H44O14S2/c1-45-29-17-27-19-37(39,23-51-53(5,41)42)38(40,24-52-54(6,43)44)20-28-18-30(49-21-25-13-9-7-10-14-25)34(50-22-26-15-11-8-12-16-26)36(48-4)32(28)31(27)35(47-3)33(29)46-2/h7-18,39-40H,19-24H2,1-6H3/t37-,38+/m0/s1
SMILES: CC(C)(C)OC(=O)[C@H]1[C@H](C(=O)N1)N2C(=O)C3=CC=CC=C3C2=O
InChI: InChI=1S/C16H16N2O5/c1-16(2,3)23-15(22)10-11(12(19)17-10)18-13(20)8-6-4-5-7-9(8)14(18)21/h4-7,10-11H,1-3H3,(H,17,19)/t10-,11-/m1/s1
SMILES: CC1=C(C=C(C=C1)N2C(=O)[C@H]3[C@H](C2=O)N(N=C3C(=O)OC)C(=O)C)C
InChI: InChI=1S/C17H17N3O5/c1-8-5-6-11(7-9(8)2)19-15(22)12-13(17(24)25-4)18-20(10(3)21)14(12)16(19)23/h5-7,12,14H,1-4H3/t12-,14-/m1/s1
SMILES: CC1=C(C(=CC=C1)NC(=O)COC(=O)CN2C(=O)[C@H]3CC=CC[C@@H]3C2=O)C
InChI: InChI=1S/C20H22N2O5/c1-12-6-5-9-16(13(12)2)21-17(23)11-27-18(24)10-22-19(25)14-7-3-4-8-15(14)20(22)26/h3-6,9,14-15H,7-8,10-11H2,1-2H3,(H,21,23)/t14-,15-/m0/s1
SMILES: C[C@H](CCC(=O)NCC(=O)OC)[C@H]1CCC2[C@@]1(CCC3C2CC[C@H]4[C@@]3(CCC(=O)C4)C)C
InChI: InChI=1S/C27H43NO4/c1-17(5-10-24(30)28-16-25(31)32-4)21-8-9-22-20-7-6-18-15-19(29)11-13-26(18,2)23(20)12-14-27(21,22)3/h17-18,20-23H,5-16H2,1-4H3,(H,28,30)/t17-,18-,20?,21-,22?,23?,26+,27-/m1/s1
SMILES: C=CCOC(=O)N1COC(=O)[C@@]12CC[C@@H]3[C@H]2[C@H]3C(=O)O
InChI: InChI=1S/C13H15NO6/c1-2-5-19-12(18)14-6-20-11(17)13(14)4-3-7-8(9(7)13)10(15)16/h2,7-9H,1,3-6H2,(H,15,16)/t7-,8-,9-,13-/m0/s1
SMILES: CCCN1CC2=C(C=CC=C2[C@H]3[C@H]1CCC4=CC(=C(C=C34)O)O)C
InChI: InChI=1S/C21H25NO2/c1-3-9-22-12-17-13(2)5-4-6-15(17)21-16-11-20(24)19(23)10-14(16)7-8-18(21)22/h4-6,10-11,18,21,23-24H,3,7-9,12H2,1-2H3/t18-,21-/m1/s1
SMILES: CCCCCCOC(=O)O[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=C[C@H](CC[C@]34C)OC)C
InChI: InChI=1S/C27H44O4/c1-5-6-7-8-17-30-25(28)31-24-12-11-22-21-10-9-19-18-20(29-4)13-15-26(19,2)23(21)14-16-27(22,24)3/h18,20-24H,5-17H2,1-4H3/t20-,21-,22-,23-,24-,26-,27-/m0/s1
SMILES: C[C@H]1[C@H]([C@@H]([C@@H]([C@@H](O1)NC2=CC=C(C=C2)Cl)O)O)O
InChI: InChI=1S/C12H16ClNO4/c1-6-9(15)10(16)11(17)12(18-6)14-8-4-2-7(13)3-5-8/h2-6,9-12,14-17H,1H3/t6-,9+,10-,11-,12+/m0/s1
SMILES: CC(C)(C)[Si](C)(C)[C@@H]1[C@H](O1)COS(=O)(=O)C(F)(F)F
InChI: InChI=1S/C10H19F3O4SSi/c1-9(2,3)19(4,5)8-7(17-8)6-16-18(14,15)10(11,12)13/h7-8H,6H2,1-5H3/t7-,8-/m1/s1
SMILES: C1C[C@H]2[C@H]3[C@H]([C@@H]1[C@@H]([C@@H]2OC3=O)I)CO
InChI: InChI=1S/C10H13IO3/c11-8-4-1-2-5-7(6(4)3-12)10(13)14-9(5)8/h4-9,12H,1-3H2/t4-,5+,6+,7+,8+,9-/m1/s1
SMILES: CC1=CC=C(C=C1)S[C@@H]2[C@@](C(C(=O)O2)Cl)(CCC3(OCCO3)C)C4=CC(=C(C=C4)OC)OC
InChI: InChI=1S/C25H29ClO6S/c1-16-5-8-18(9-6-16)33-23-25(21(26)22(27)32-23,12-11-24(2)30-13-14-31-24)17-7-10-19(28-3)20(15-17)29-4/h5-10,15,21,23H,11-14H2,1-4H3/t21?,23-,25+/m1/s1
SMILES: C[C@H]1[C@@H]2CC[C@H](N1CC3=CC(=C(C(=C3)OC)OC)OC)CCCCCCCCO[C@H]4CC[C@@H](CCCCCCCCO2)N([C@H]4C)CC5=CC(=C(C(=C5)OC)OC)OC
InChI: InChI=1S/C48H78N2O8/c1-35-41-25-23-39(49(35)33-37-29-43(51-3)47(55-7)44(30-37)52-4)21-17-13-9-12-16-20-28-58-42-26-24-40(22-18-14-10-11-15-19-27-57-41)50(36(42)2)34-38-31-45(53-5)48(56-8)46(32-38)54-6/h29-32,35-36,39-42H,9-28,33-34H2,1-8H3/t35-,36-,39+,40+,41-,42-/m0/s1
SMILES: CCCNC(=O)CN1CC[C@]2(CCCC[C@@H]2[C@@H]1C3=C(C=C(C=C3)OC)OC)O
InChI: InChI=1S/C22H34N2O4/c1-4-12-23-20(25)15-24-13-11-22(26)10-6-5-7-18(22)21(24)17-9-8-16(27-2)14-19(17)28-3/h8-9,14,18,21,26H,4-7,10-13,15H2,1-3H3,(H,23,25)/t18-,21+,22+/m1/s1
SMILES: CCOC(=O)[C@H]1[C@H](N=C(NC1=O)N2CCN(CC2)C)C3=CC=CC=C3
InChI: InChI=1S/C18H24N4O3/c1-3-25-17(24)14-15(13-7-5-4-6-8-13)19-18(20-16(14)23)22-11-9-21(2)10-12-22/h4-8,14-15H,3,9-12H2,1-2H3,(H,19,20,23)/t14-,15+/m0/s1
SMILES: CCCCCCCCCCCCCCCC(=O)OCC(CO[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO[C@@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)O)O)O)O)OC(=O)CCCCCCC/C=C\C/C=C\C/C=C\CC
InChI: InChI=1S/C49H86O15/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-41(52)62-37(34-59-40(51)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2)35-60-48-47(58)45(56)43(54)39(64-48)36-61-49-46(57)44(55)42(53)38(33-50)63-49/h5,7,11,13,17-18,37-39,42-50,53-58H,3-4,6,8-10,12,14-16,19-36H2,1-2H3/b7-5-,13-11-,18-17-/t37?,38-,39-,42+,43+,44+,45+,46-,47-,48-,49+/m1/s1
SMILES: CC/C=C/1\C[C@@H](CC[C@@H]2[C@]1(O2)CC)S(=O)C3=CC=CC=C3
InChI: InChI=1S/C18H24O2S/c1-3-8-14-13-16(11-12-17-18(14,4-2)20-17)21(19)15-9-6-5-7-10-15/h5-10,16-17H,3-4,11-13H2,1-2H3/b14-8+/t16-,17-,18+,21?/m1/s1
SMILES: CC1=CC=C(C=C1)N2[C@H]([C@H](C2=O)CN3CCCC3)C4=CC=CC=C4
InChI: InChI=1S/C21H24N2O/c1-16-9-11-18(12-10-16)23-20(17-7-3-2-4-8-17)19(21(23)24)15-22-13-5-6-14-22/h2-4,7-12,19-20H,5-6,13-15H2,1H3/t19-,20+/m1/s1
SMILES: CC(C)/C=C/1\CCC2=C1CC[C@@H]3[C@@]2(CCC[C@@]3(C)C=O)C
InChI: InChI=1S/C20H30O/c1-14(2)12-15-6-8-17-16(15)7-9-18-19(3,13-21)10-5-11-20(17,18)4/h12-14,18H,5-11H2,1-4H3/b15-12+/t18-,19-,20+/m0/s1
SMILES: CC(C)(C)[Si](C)(C)OC[C@@H]1[C@H](C=C[C@H](O1)OCC=C)C(CC(=C)Br)(C(=O)OC)C(=O)OC
InChI: InChI=1S/C23H37BrO7Si/c1-10-13-29-19-12-11-17(18(31-19)15-30-32(8,9)22(3,4)5)23(14-16(2)24,20(25)27-6)21(26)28-7/h10-12,17-19H,1-2,13-15H2,3-9H3/t17-,18+,19-/m0/s1
SMILES: COC(=O)C1=C(C=CC(=C1)N2C(=O)[C@H]3[C@H]4C=C[C@@H]([C@H]3C2=O)C45CC5)Cl
InChI: InChI=1S/C19H16ClNO4/c1-25-18(24)10-8-9(2-5-13(10)20)21-16(22)14-11-3-4-12(15(14)17(21)23)19(11)6-7-19/h2-5,8,11-12,14-15H,6-7H2,1H3/t11-,12+,14+,15-
SMILES: C1[C@H]([C@H]1C(=O)NC2=CC3=C(C=C2)OCO3)C4=CC=CC=C4
InChI: InChI=1S/C17H15NO3/c19-17(14-9-13(14)11-4-2-1-3-5-11)18-12-6-7-15-16(8-12)21-10-20-15/h1-8,13-14H,9-10H2,(H,18,19)/t13-,14-/m0/s1
SMILES: C[C@@]1(C[C@H]2[C@H]3CC4=C5[C@@]2(CCN3C)[C@](C1=O)(OC5=C(C=C4)O)C)C6=CC=CC=C6
InChI: InChI=1S/C25H27NO3/c1-23(16-7-5-4-6-8-16)14-17-18-13-15-9-10-19(27)21-20(15)25(17,11-12-26(18)3)24(2,29-21)22(23)28/h4-10,17-18,27H,11-14H2,1-3H3/t17-,18+,23+,24-,25-/m0/s1
SMILES: C[C@@]12CC[C@@H]3[C@H]([C@H]1CCC2=O)CCC4=C3C=CC(=C4[N+](=O)[O-])OC
InChI: InChI=1S/C19H23NO4/c1-19-10-9-12-11-5-7-16(24-2)18(20(22)23)14(11)4-3-13(12)15(19)6-8-17(19)21/h5,7,12-13,15H,3-4,6,8-10H2,1-2H3/t12-,13+,15+,19+/m0/s1
SMILES: C1C=C(C[C@H]2[C@@H]1C(=O)N(C2=O)[C@H](CC3=CN=CN3)C(=O)[O-])Cl
InChI: InChI=1S/C14H14ClN3O4/c15-7-1-2-9-10(3-7)13(20)18(12(9)19)11(14(21)22)4-8-5-16-6-17-8/h1,5-6,9-11H,2-4H2,(H,16,17)(H,21,22)/p-1/t9-,10+,11-/m1/s1
SMILES: C1C2CC3CC1CC(C2)(C3)CNC(=O)[C@@H]4[C@@H](C5C6=CC=CC=C6C4C7=CC=CC=C57)C(=O)N[C@@H](CC8=CC=CC=C8)C(=O)NC9=CC=CC(=C9)C(=O)OCC1=CC=CC=C1
InChI: InChI=1S/C52H51N3O5/c56-48(54-38-17-11-16-37(26-38)51(59)60-30-33-14-5-2-6-15-33)43(25-32-12-3-1-4-13-32)55-50(58)47-45-41-20-9-7-18-39(41)44(40-19-8-10-21-42(40)45)46(47)49(57)53-31-52-27-34-22-35(28-52)24-36(23-34)29-52/h1-21,26,34-36,43-47H,22-25,27-31H2,(H,53,57)(H,54,56)(H,55,58)/t34?,35?,36?,43-,44?,45?,46-,47+,52?/m0/s1
SMILES: C[C@]12CC[C@@H]3[C@H]([C@@H]1CCC24OCCO4)CCC5=C3C=CC(=C5)O
InChI: InChI=1S/C20H26O3/c1-19-8-6-16-15-5-3-14(21)12-13(15)2-4-17(16)18(19)7-9-20(19)22-10-11-23-20/h3,5,12,16-18,21H,2,4,6-11H2,1H3/t16-,17+,18-,19-/m0/s1
SMILES: CC1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(N[C@@H](C)C(=O)OC)O)O)O
InChI: InChI=1S/C14H22N3O10P/c1-6-4-17(14(22)15-11(6)20)12-10(19)9(18)8(27-12)5-26-28(23,24)16-7(2)13(21)25-3/h4,7-10,12,18-19H,5H2,1-3H3,(H,15,20,22)(H2,16,23,24)/t7-,8+,9+,10+,12+/m0/s1
SMILES: C[C@H]1CC[C@@]2([C@@H](O2)C3([C@H]1CC[C@]3(C)O)O)C(C)C
InChI: InChI=1S/C15H26O3/c1-9(2)14-8-5-10(3)11-6-7-13(4,16)15(11,17)12(14)18-14/h9-12,16-17H,5-8H2,1-4H3/t10-,11-,12+,13-,14-,15?/m0/s1
SMILES: COCCOCO[C@@H]1CCC[C@H]2[C@]13COC(=O)C([C@H]3CC(=O)C2)C#N
InChI: InChI=1S/C18H25NO6/c1-22-5-6-23-11-25-16-4-2-3-12-7-13(20)8-15-14(9-19)17(21)24-10-18(12,15)16/h12,14-16H,2-8,10-11H2,1H3/t12-,14?,15-,16-,18+/m1/s1
SMILES: CC1=C(C=C(C=C1)NC(=O)CN2C(=O)[C@@H]3CCCC[C@H]3C2=O)F
InChI: InChI=1S/C17H19FN2O3/c1-10-6-7-11(8-14(10)18)19-15(21)9-20-16(22)12-4-2-3-5-13(12)17(20)23/h6-8,12-13H,2-5,9H2,1H3,(H,19,21)/t12-,13-/m1/s1
SMILES: COC1=CC(=C(C=C1N2C(=S)N(N=N2)[C@H]3CC(=O)[C@@H]4OC[C@H]3O4)OC)Cl
InChI: InChI=1S/C15H15ClN4O5S/c1-22-11-5-9(12(23-2)3-7(11)16)20-15(26)19(17-18-20)8-4-10(21)14-24-6-13(8)25-14/h3,5,8,13-14H,4,6H2,1-2H3/t8-,13+,14+/m0/s1
SMILES: CC1=C(C=CC=C1[N+](=O)[O-])N2C(=O)[C@H]3[C@@H](C2=O)ON=C3C4=CC(=C(C=C4)OC)OC
InChI: InChI=1S/C20H17N3O7/c1-10-12(5-4-6-13(10)23(26)27)22-19(24)16-17(21-30-18(16)20(22)25)11-7-8-14(28-2)15(9-11)29-3/h4-9,16,18H,1-3H3/t16-,18+/m1/s1
SMILES: CNCC1=CN(N=N1)C[C@H]2C[C@H]3CCN2C[C@@H]3C(=O)N4CCN(CC4)C5=CC=CC=C5OC
InChI: InChI=1S/C24H35N7O2/c1-25-14-19-15-31(27-26-19)16-20-13-18-7-8-30(20)17-21(18)24(32)29-11-9-28(10-12-29)22-5-3-4-6-23(22)33-2/h3-6,15,18,20-21,25H,7-14,16-17H2,1-2H3/t18-,20-,21+/m1/s1
SMILES: CC1=CC(=CC(=C1OC)C/C=C(\C)/CC2=C([C@@H]([C@@]3(CCC[C@@]3(C2)C)C)O)CC(C)(C)O)OC
InChI: InChI=1S/C29H44O4/c1-19(10-11-21-16-23(32-7)15-20(2)25(21)33-8)14-22-17-28(5)12-9-13-29(28,6)26(30)24(22)18-27(3,4)31/h10,15-16,26,30-31H,9,11-14,17-18H2,1-8H3/b19-10+/t26-,28+,29-/m0/s1
SMILES: CC(=O)N[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)CO)O)O)O
InChI: InChI=1S/C14H25NO11/c1-4(18)15-7-12(9(20)6(3-17)24-13(7)23)26-14-11(22)10(21)8(19)5(2-16)25-14/h5-14,16-17,19-23H,2-3H2,1H3,(H,15,18)/t5-,6-,7-,8+,9+,10+,11-,12-,13-,14+/m1/s1
SMILES: C[C@@]1(C(=O)N(C(=O)N1)CC(=O)N2CC[C@@H]3CCCC[C@@H]3C2)C4=CC=C(C=C4)OC
InChI: InChI=1S/C22H29N3O4/c1-22(17-7-9-18(29-2)10-8-17)20(27)25(21(28)23-22)14-19(26)24-12-11-15-5-3-4-6-16(15)13-24/h7-10,15-16H,3-6,11-14H2,1-2H3,(H,23,28)/t15-,16+,22-/m0/s1
SMILES: COC1=CC=CC(=C1)C(=O)COC(=O)[C@@H]2[C@@H]3C[C@@H]4[C@H]2C(=O)O[C@H]4C3
InChI: InChI=1S/C18H18O6/c1-22-11-4-2-3-9(5-11)13(19)8-23-17(20)15-10-6-12-14(7-10)24-18(21)16(12)15/h2-5,10,12,14-16H,6-8H2,1H3/t10-,12+,14+,15-,16-/m1/s1
SMILES: CC(CCC1=CC2=CC=CC=C2S1)(/C=C/[C@H]3[C@@H](CC(=O)[C@@H]3SCCCSCC(=O)OC)O)O
InChI: InChI=1S/C25H32O5S3/c1-25(29,10-8-18-14-17-6-3-4-7-22(17)33-18)11-9-19-20(26)15-21(27)24(19)32-13-5-12-31-16-23(28)30-2/h3-4,6-7,9,11,14,19-20,24,26,29H,5,8,10,12-13,15-16H2,1-2H3/b11-9+/t19-,20+,24+,25?/m0/s1
SMILES: CN1C(=O)[C@@]2(C[C@H]3[C@@H]4[C@H](CC=C3[C@@H]([C@@]2(C1=O)Cl)C5=CC(=C(C(=C5)Cl)O)OC)C(=O)N(C4=O)CCCC(=O)O)Cl
InChI: InChI=1S/C26H25Cl3N2O8/c1-30-23(37)25(28)10-14-12(5-6-13-18(14)22(36)31(21(13)35)7-3-4-17(32)33)19(26(25,29)24(30)38)11-8-15(27)20(34)16(9-11)39-2/h5,8-9,13-14,18-19,34H,3-4,6-7,10H2,1-2H3,(H,32,33)/t13-,14+,18-,19-,25+,26-/m0/s1
SMILES: CC1=C(C(=C(C2=C1OC(CC2)(C)C)C3=NO[C@H]([C@H]3C4=CC=CC=C4)C5=CC=CC=C5)OC(=O)C)C
InChI: InChI=1S/C30H31NO4/c1-18-19(2)28(33-20(3)32)25(23-16-17-30(4,5)34-27(18)23)26-24(21-12-8-6-9-13-21)29(35-31-26)22-14-10-7-11-15-22/h6-15,24,29H,16-17H2,1-5H3/t24-,29-/m0/s1