EdisonScientific/glyph-datasets huggingface dataset:
SMILES: C1C=CC[C@H]2[C@H]1C(=O)N(C2=O)CC(=O)NC3=C(C=CC=C3Cl)Cl
InChI: InChI=1S/C16H14Cl2N2O3/c17-11-6-3-7-12(18)14(11)19-13(21)8-20-15(22)9-4-1-2-5-10(9)16(20)23/h1-3,6-7,9-10H,4-5,8H2,(H,19,21)/t9-,10-/m0/s1
SMILES: CC1=CCC[C@]2([C@@H](CC[C@]2(CN3CCN(CC3)C4=CC=CC=C4OC)O)C5=C(C=C(C[C@H](CC1)O)C=C5)C(=O)C6=CC(=C(C=C6)F)F)C
InChI: InChI=1S/C40H48F2N2O4/c1-27-7-6-17-39(2)33(16-18-40(39,47)26-43-19-21-44(22-20-43)36-8-4-5-9-37(36)48-3)31-14-11-28(23-30(45)13-10-27)24-32(31)38(46)29-12-15-34(41)35(42)25-29/h4-5,7-9,11-12,14-15,24-25,30,33,45,47H,6,10,13,16-23,26H2,1-3H3/t30-,33-,39-,40+/m0/s1
SMILES: C[C@@H]1[C@H]2C[C@H]([C@H](O2)CO)O[C@H]1COC(=O)N3C[C@H](C[C@H]3C(=O)N[C@@H](CC4=CC=CC=C4)C(=O)N[C@@H](CC5=CC=CC=C5)C(=O)N)NC(=O)OCC[C@H](/C(=C/C6=CSC(=N6)C)/C)O
InChI: InChI=1S/C44H56N6O11S/c1-25(16-31-24-62-27(3)46-31)35(52)14-15-58-43(56)47-30-19-34(50(21-30)44(57)59-23-39-26(2)36-20-37(61-39)38(22-51)60-36)42(55)49-33(18-29-12-8-5-9-13-29)41(54)48-32(40(45)53)17-28-10-6-4-7-11-28/h4-13,16,24,26,30,32-39,51-52H,14-15,17-23H2,1-3H3,(H2,45,53)(H,47,56)(H,48,54)(H,49,55)/b25-16+/t26-,30+,32+,33+,34+,35-,36-,37-,38-,39+/m1/s1
SMILES: CC1=CC=C(C=C1)S(=O)(=O)C2=CC3=C(C=C2)N[C@@H]4[C@H]3CCNCC4
InChI: InChI=1S/C19H22N2O2S/c1-13-2-4-14(5-3-13)24(22,23)15-6-7-18-17(12-15)16-8-10-20-11-9-19(16)21-18/h2-7,12,16,19-21H,8-11H2,1H3/t16-,19-/m0/s1
SMILES: CC(C)C[C@@H](C(=O)O)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)CNC(=O)OCC2=CC(=C(C=C2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)C(=O)OC)O)O)O)[N+](=O)[O-]
InChI: InChI=1S/C32H40N4O15/c1-16(2)11-20(29(42)43)35-28(41)19(12-17-7-5-4-6-8-17)34-23(37)14-33-32(45)49-15-18-9-10-22(21(13-18)36(46)47)50-31-26(40)24(38)25(39)27(51-31)30(44)48-3/h4-10,13,16,19-20,24-27,31,38-40H,11-12,14-15H2,1-3H3,(H,33,45)(H,34,37)(H,35,41)(H,42,43)/t19-,20-,24-,25-,26+,27-,31+/m0/s1
SMILES: CC1=C2[C@H](C(=O)[C@@]3([C@H](C[C@@H]4[C@]([C@H]3[C@@H]([C@@](C2(C)C)(C[C@@H]1OC(=O)C([C@@H](C5CCCCC5)NC(=O)OC(C)(C)C)(F)F)O)OC(=O)C6=CC=CC=C6)(CO4)OC(=O)C)O)C)O
InChI: InChI=1S/C43H57F2NO13/c1-22-26(56-36(52)43(44,45)32(24-15-11-9-12-16-24)46-37(53)59-38(3,4)5)20-42(54)34(57-35(51)25-17-13-10-14-18-25)31-40(8,33(50)30(49)29(22)39(42,6)7)27(48)19-28-41(31,21-55-28)58-23(2)47/h10,13-14,17-18,24,26-28,30-32,34,48-49,54H,9,11-12,15-16,19-21H2,1-8H3,(H,46,53)/t26-,27-,28+,30+,31-,32+,34-,40+,41-,42+/m0/s1
SMILES: C[C@@]12CCC[C@@]([C@H]1CC[C@]34[C@H]2CC[C@@H](C3)[C@](C4)(CO)O)(C)C(=O)O
InChI: InChI=1S/C20H32O4/c1-17-7-3-8-18(2,16(22)23)14(17)6-9-19-10-13(4-5-15(17)19)20(24,11-19)12-21/h13-15,21,24H,3-12H2,1-2H3,(H,22,23)/t13-,14-,15-,17+,18+,19-,20-/m0/s1
SMILES: C1=CC(=CC=C1CC(C(=O)O)N)C(=O)C[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)O
InChI: InChI=1S/C17H23NO8/c18-10(17(24)25)5-8-1-3-9(4-2-8)11(20)6-12-14(21)16(23)15(22)13(7-19)26-12/h1-4,10,12-16,19,21-23H,5-7,18H2,(H,24,25)/t10?,12-,13+,14-,15-,16+/m0/s1
SMILES: CC1=CC=C(C=C1)C2=C3C=CC(=C(C4=CC=C(N4)C(=C5C=CC(=N5)C(=C6C=CC2=N6)C7=CC=CC=C7OCCCNC(=O)CO[C@@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)C9=CC=C(C=C9)C)C1=CC=C(C=C1)C)N3
InChI: InChI=1S/C58H55N5O8/c1-33-9-15-36(16-10-33)51-40-21-23-42(60-40)52(37-17-11-34(2)12-18-37)44-25-27-46(62-44)54(47-28-26-45(63-47)53(43-24-22-41(51)61-43)38-19-13-35(3)14-20-38)39-7-4-5-8-48(39)69-30-6-29-59-50(65)32-70-58-57(68)56(67)55(66)49(31-64)71-58/h4-5,7-28,49,55-58,60-61,64,66-68H,6,29-32H2,1-3H3,(H,59,65)/t49-,55-,56+,57-,58+/m1/s1
SMILES: C1CC[C@H]2[C@H](C1)C(=O)N(C2=O)C[NH+]3CC[NH+](CC3)CC4=CC=CC5=CC=CC=C54
InChI: InChI=1S/C24H29N3O2/c28-23-21-10-3-4-11-22(21)24(29)27(23)17-26-14-12-25(13-15-26)16-19-8-5-7-18-6-1-2-9-20(18)19/h1-2,5-9,21-22H,3-4,10-17H2/p+2/t21-,22-/m0/s1
SMILES: CC(=O)[C@H]1CC[C@@H]2[C@@]1(CC([C@H]3[C@H]2CCC4[C@@]3(CCC(=O)C4)C)(C)O)C
InChI: InChI=1S/C22H34O3/c1-13(23)17-7-8-18-16-6-5-14-11-15(24)9-10-20(14,2)19(16)22(4,25)12-21(17,18)3/h14,16-19,25H,5-12H2,1-4H3/t14?,16-,17+,18-,19-,20-,21+,22?/m0/s1
SMILES: CC1=C(C=CC(=C1)[N+](=O)[O-])N[C@@H]2[C@@H]([C@@H]([C@@H](O2)CO)O)O
InChI: InChI=1S/C12H16N2O6/c1-6-4-7(14(18)19)2-3-8(6)13-12-11(17)10(16)9(5-15)20-12/h2-4,9-13,15-17H,5H2,1H3/t9-,10+,11+,12-/m0/s1
SMILES: COC1=C(C=C(C=C1)[N+](=O)[O-])N2C(=O)[C@@H]3[C@@H](C2=O)[C@H](N4[C@@H]3C5=CC=CC=C5C=C4)C(=O)OC
InChI: InChI=1S/C23H19N3O7/c1-32-16-8-7-13(26(30)31)11-15(16)25-21(27)17-18(22(25)28)20(23(29)33-2)24-10-9-12-5-3-4-6-14(12)19(17)24/h3-11,17-20H,1-2H3/t17-,18-,19-,20+/m1/s1
SMILES: CC(=O)C1=CC(=CC=C1)NC(=O)N[C@@H]2CCCC[C@H]2CN3C[C@@H](NC(=O)C3)CC4=CC=CC=C4F
InChI: InChI=1S/C27H33FN4O3/c1-18(33)19-9-6-10-22(13-19)30-27(35)31-25-12-5-3-8-21(25)15-32-16-23(29-26(34)17-32)14-20-7-2-4-11-24(20)28/h2,4,6-7,9-11,13,21,23,25H,3,5,8,12,14-17H2,1H3,(H,29,34)(H2,30,31,35)/t21-,23-,25+/m0/s1
SMILES: CO[C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CBr)O)OC(=O)C2=CC=CC=C2)OC(=O)C3=CC=CC=C3
InChI: InChI=1S/C21H21BrO7/c1-26-21-18(29-20(25)14-10-6-3-7-11-14)17(16(23)15(12-22)27-21)28-19(24)13-8-4-2-5-9-13/h2-11,15-18,21,23H,12H2,1H3/t15-,16-,17+,18-,21+/m1/s1
SMILES: COC1=C2C(=O)[C@@H]3[C@@H](O3)[C@]45C2=C(C=C1)O[C@@]6(O4)[C@@H](CC(=O)C7=C6C(=CC=C7)O5)O
InChI: InChI=1S/C21H14O8/c1-25-10-5-6-12-16-14(10)17(24)18-19(26-18)21(16)28-11-4-2-3-8-9(22)7-13(23)20(27-12,29-21)15(8)11/h2-6,13,18-19,23H,7H2,1H3/t13-,18-,19-,20-,21+/m1/s1
SMILES: CCN1C2=CC=CC=C2[C@]3(C1=O)[C@H]4[C@@H]([C@H]5[NH+]3CCC5)C(=O)N(C4=O)C6=CC7=C(C=C6)OCO7
InChI: InChI=1S/C25H23N3O5/c1-2-26-16-7-4-3-6-15(16)25(24(26)31)21-20(17-8-5-11-27(17)25)22(29)28(23(21)30)14-9-10-18-19(12-14)33-13-32-18/h3-4,6-7,9-10,12,17,20-21H,2,5,8,11,13H2,1H3/p+1/t17-,20+,21-,25+/m0/s1
SMILES: C1=CN(C(=O)N=C1N)[C@@H]2[C@H]([C@@H]([C@H](O2)CO)O)Br
InChI: InChI=1S/C9H12BrN3O4/c10-6-7(15)4(3-14)17-8(6)13-2-1-5(11)12-9(13)16/h1-2,4,6-8,14-15H,3H2,(H2,11,12,16)/t4-,6+,7-,8+/m1/s1
SMILES: CC(=O)O[C@H]1CCC(C2[C@@]1([C@@H]3C[C@@H]([C@]4(C[C@]3(CC2)[C@H]5[C@@H]4O5)C)O)C)(C)C
InChI: InChI=1S/C22H34O4/c1-12(23)25-16-7-8-19(2,3)13-6-9-22-11-20(4,17-18(22)26-17)15(24)10-14(22)21(13,16)5/h13-18,24H,6-11H2,1-5H3/t13?,14-,15-,16-,17-,18+,20+,21+,22-/m0/s1
SMILES: CC1=CC=C(C=C1)NN2C(=O)[C@@H]3C[C@H]4[C@@H]5[C@H](CC=C4[C@@H]([C@@]3(C2=O)C6=CC=CC=C6)C7=C(C=C(C=C7)O)OC)C(=O)N(C5=O)C8=CC=C(C=C8)Br
InChI: InChI=1S/C40H34BrN3O6/c1-22-8-12-25(13-9-22)42-44-37(47)32-21-31-28(18-19-30-34(31)38(48)43(36(30)46)26-14-10-24(41)11-15-26)35(29-17-16-27(45)20-33(29)50-2)40(32,39(44)49)23-6-4-3-5-7-23/h3-18,20,30-32,34-35,42,45H,19,21H2,1-2H3/t30-,31+,32-,34-,35+,40+/m0/s1
SMILES: C1CC2=CC=CC=C2N(C1)S(=O)(=O)C3=CC=C(C=C3)NC(=O)[C@H]4CC=CC[C@@H]4C(=O)[O-]
InChI: InChI=1S/C23H24N2O5S/c26-22(19-8-2-3-9-20(19)23(27)28)24-17-11-13-18(14-12-17)31(29,30)25-15-5-7-16-6-1-4-10-21(16)25/h1-4,6,10-14,19-20H,5,7-9,15H2,(H,24,26)(H,27,28)/p-1/t19-,20-/m0/s1
SMILES: C[C@@H]1CC[C@@]23[C@@H]([C@@]1(COC2=O)CCC4=COC=C4)CC(=O)C=C3C
InChI: InChI=1S/C20H24O4/c1-13-3-7-20-14(2)9-16(21)10-17(20)19(13,12-24-18(20)22)6-4-15-5-8-23-11-15/h5,8-9,11,13,17H,3-4,6-7,10,12H2,1-2H3/t13-,17-,19-,20-/m1/s1
SMILES: C[C@H]1CCC[C@H]([C@@H]1C)NC(=O)CN2C3=C(N=C2Cl)N(C(=O)N(C3=O)C)C
InChI: InChI=1S/C17H24ClN5O3/c1-9-6-5-7-11(10(9)2)19-12(24)8-23-13-14(20-16(23)18)21(3)17(26)22(4)15(13)25/h9-11H,5-8H2,1-4H3,(H,19,24)/t9-,10+,11+/m0/s1
SMILES: CC1(O[C@H]2[C@H](C[C@@H]([C@H]([C@H]2O1)O)O[Si](C)(C)C(C)(C)C)OCOC)C
InChI: InChI=1S/C17H34O6Si/c1-16(2,3)24(7,8)23-11-9-12(20-10-19-6)14-15(13(11)18)22-17(4,5)21-14/h11-15,18H,9-10H2,1-8H3/t11-,12-,13+,14-,15+/m0/s1
SMILES: CCOC(=O)/C=C\[C@H](C)[C@H]([C@H](C)[C@H]([C@@]1([C@H]([C@@H](CO1)C)Br)C)OS(=O)(=O)C)O[Si](C)(C)C
InChI: InChI=1S/C21H39BrO7SSi/c1-10-26-17(23)12-11-14(2)18(29-31(7,8)9)16(4)20(28-30(6,24)25)21(5)19(22)15(3)13-27-21/h11-12,14-16,18-20H,10,13H2,1-9H3/b12-11-/t14-,15+,16-,18+,19-,20+,21-/m0/s1
SMILES: CC1([C@@H]2[C@H]1[C@H](N(C2)C(=O)[C@H](C(C)(C)C)NC(=O)NC(C)(C)CS(=O)(=O)C3=CC=CC=C3)C(=O)NC(CC4CC4)C(=O)C(=O)N)C
InChI: InChI=1S/C32H47N5O7S/c1-30(2,3)25(35-29(42)36-31(4,5)17-45(43,44)19-11-9-8-10-12-19)28(41)37-16-20-22(32(20,6)7)23(37)27(40)34-21(15-18-13-14-18)24(38)26(33)39/h8-12,18,20-23,25H,13-17H2,1-7H3,(H2,33,39)(H,34,40)(H2,35,36,42)/t20-,21?,22-,23-,25+/m0/s1
SMILES: CC1(CC2=C([C@@H]3C[C@](O2)([C@@H]4OC[C@H]3O4)O)C(=O)C1)C
InChI: InChI=1S/C14H18O5/c1-13(2)4-8(15)11-7-3-14(16,19-9(11)5-13)12-17-6-10(7)18-12/h7,10,12,16H,3-6H2,1-2H3/t7-,10-,12-,14+/m1/s1
SMILES: C1C[C@@H]2C[C@H]1C[C@@H]2CC(=O)OCC(=O)N3CCN(CC3)C4=NC=CC=N4
InChI: InChI=1S/C19H26N4O3/c24-17(13-26-18(25)12-16-11-14-2-3-15(16)10-14)22-6-8-23(9-7-22)19-20-4-1-5-21-19/h1,4-5,14-16H,2-3,6-13H2/t14-,15+,16+/m0/s1
SMILES: C[C@H](CCC1(CO1)C(C)C)[C@H]2CC[C@@H]3[C@@]2(CC[C@H]4[C@H]3[C@H](C=C5[C@@]4(CC[C@@H](C5)O)C)O)C
InChI: InChI=1S/C28H46O3/c1-17(2)28(16-31-28)13-8-18(3)21-6-7-22-25-23(10-12-27(21,22)5)26(4)11-9-20(29)14-19(26)15-24(25)30/h15,17-18,20-25,29-30H,6-14,16H2,1-5H3/t18-,20+,21-,22+,23+,24+,25+,26+,27-,28?/m1/s1
SMILES: C[C@H]1CCCC[C@@H]1NC(=O)[C@@H](C)OC(=O)C2=CNC3=CC=CC=C32
InChI: InChI=1S/C19H24N2O3/c1-12-7-3-5-9-16(12)21-18(22)13(2)24-19(23)15-11-20-17-10-6-4-8-14(15)17/h4,6,8,10-13,16,20H,3,5,7,9H2,1-2H3,(H,21,22)/t12-,13+,16-/m0/s1
SMILES: CCCCC[C@@H](/C=C/[C@H]1[C@@H](C[C@@H]2[C@@H]1C/C(=C/CCCC(=O)O)/O2)O)O
InChI: InChI=1S/C20H32O5/c1-2-3-4-7-14(21)10-11-16-17-12-15(8-5-6-9-20(23)24)25-19(17)13-18(16)22/h8,10-11,14,16-19,21-22H,2-7,9,12-13H2,1H3,(H,23,24)/b11-10+,15-8-/t14-,16+,17+,18+,19+/m0/s1
SMILES: C1=NC2C(C(=O)N1)N=CN2[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)F
InChI: InChI=1S/C10H13FN4O4/c11-5-7(17)4(1-16)19-10(5)15-3-14-6-8(15)12-2-13-9(6)18/h2-8,10,16-17H,1H2,(H,12,13,18)/t4-,5-,6?,7-,8?,10-/m1/s1
SMILES: CCCOC(=O)[C@H]1[C@@H](NC(=O)NC1=C)C2=CC(=C(C=C2)Cl)Cl
InChI: InChI=1S/C15H16Cl2N2O3/c1-3-6-22-14(20)12-8(2)18-15(21)19-13(12)9-4-5-10(16)11(17)7-9/h4-5,7,12-13H,2-3,6H2,1H3,(H2,18,19,21)/t12-,13+/m1/s1
SMILES: C[C@@]12CCC3[C@@](C1CC[C@@]45[C@]6(CC[C@H](C(C6CC[C@]4(C2)O5)(C)C)O)C)(CC[C@@H](C3(C)C)OC)C
InChI: InChI=1S/C31H52O3/c1-25(2)21-10-17-30-19-27(5)14-9-20-26(3,4)24(33-8)13-15-28(20,6)22(27)11-18-31(30,34-30)29(21,7)16-12-23(25)32/h20-24,32H,9-19H2,1-8H3/t20?,21?,22?,23-,24+,27+,28+,29+,30-,31-/m1/s1
SMILES: CC1=C(C=C(C=C1)N2C(=O)[C@H]3[C@H](N(O[C@H]3C2=O)C4=CC=CC=C4)C5=CC=C(C=C5)Cl)Cl
InChI: InChI=1S/C24H18Cl2N2O3/c1-14-7-12-18(13-19(14)26)27-23(29)20-21(15-8-10-16(25)11-9-15)28(31-22(20)24(27)30)17-5-3-2-4-6-17/h2-13,20-22H,1H3/t20-,21+,22+/m0/s1
SMILES: C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@@H]4[C@@]3(CC5=C(C4)N=C6C[C@]7([C@@H](CC[C@@H]8[C@@H]7CC[C@]9([C@H]8CC[C@@H]9OC(=O)C)C)CC6=N5)C)C)C
InChI: InChI=1S/C48H74N2O2/c1-28(2)10-9-11-29(3)35-16-17-36-33-14-12-31-24-40-42(26-47(31,7)38(33)20-22-45(35,36)5)49-41-25-32-13-15-34-37-18-19-44(52-30(4)51)46(37,6)23-21-39(34)48(32,8)27-43(41)50-40/h28-29,31-39,44H,9-27H2,1-8H3/t29-,31+,32+,33+,34+,35-,36+,37+,38+,39+,44+,45-,46+,47+,48+/m1/s1
SMILES: CC1(C(N2C(=O)C3=C(N=C2N1)N(C=N3)[C@H]4C[C@@H]([C@H](O4)CO)O)O)O
InChI: InChI=1S/C13H17N5O6/c1-13(23)11(22)18-10(21)8-9(15-12(18)16-13)17(4-14-8)7-2-5(20)6(3-19)24-7/h4-7,11,19-20,22-23H,2-3H2,1H3,(H,15,16)/t5-,6+,7+,11?,13?/m0/s1
SMILES: C1CNC[C@@H]([C@]1(C2=CC=C(C=C2)Cl)OCC3=CC=CC=C3)OCC4=C(C(=CC=C4)F)F
InChI: InChI=1S/C25H24ClF2NO2/c26-21-11-9-20(10-12-21)25(31-16-18-5-2-1-3-6-18)13-14-29-15-23(25)30-17-19-7-4-8-22(27)24(19)28/h1-12,23,29H,13-17H2/t23-,25-/m0/s1
SMILES: CC1=CN(C(=O)NC1=O)[C@H]2[C@H]([C@H](C(O2)(COS(=O)(=O)C)COS(=O)(=O)C)OCC3=CC=CC=C3)O
InChI: InChI=1S/C20H26N2O11S2/c1-13-9-22(19(25)21-17(13)24)18-15(23)16(30-10-14-7-5-4-6-8-14)20(33-18,11-31-34(2,26)27)12-32-35(3,28)29/h4-9,15-16,18,23H,10-12H2,1-3H3,(H,21,24,25)/t15-,16+,18+/m0/s1
SMILES: COC1=CC=CC(=C1O)[C@H]2C3=CC[C@H]4[C@@H]([C@@H]3C[C@@H]5[C@]2(C(=O)N(C5=O)C6=CC(=CC=C6)Cl)C7=CC=CC=C7)C(=O)N(C4=O)CC8=CC=CC=C8
InChI: InChI=1S/C40H33ClN2O6/c1-49-32-17-9-16-29(35(32)44)34-27-18-19-28-33(38(47)42(36(28)45)22-23-10-4-2-5-11-23)30(27)21-31-37(46)43(26-15-8-14-25(41)20-26)39(48)40(31,34)24-12-6-3-7-13-24/h2-18,20,28,30-31,33-34,44H,19,21-22H2,1H3/t28-,30+,31-,33-,34+,40+/m0/s1
SMILES: C[C@]12CC[C@@H](C[C@@H]1CC[C@H]3[C@@H]2CC[C@]\4([C@@H]3CC/C4=N\N)C)O
InChI: InChI=1S/C19H32N2O/c1-18-9-7-13(22)11-12(18)3-4-14-15-5-6-17(21-20)19(15,2)10-8-16(14)18/h12-16,22H,3-11,20H2,1-2H3/b21-17+/t12-,13-,14+,15+,16-,18-,19-/m0/s1
SMILES: C[C@H]1CCC[C@H]([C@H]1C)NC(=O)C2=CC3=C(S2)N(N=C3C)C4=CC=C(C=C4)Cl
InChI: InChI=1S/C21H24ClN3OS/c1-12-5-4-6-18(13(12)2)23-20(26)19-11-17-14(3)24-25(21(17)27-19)16-9-7-15(22)8-10-16/h7-13,18H,4-6H2,1-3H3,(H,23,26)/t12-,13-,18+/m0/s1
SMILES: C1C=CC[C@@H]2[C@@H]1C(=O)N(C2=O)CC(=O)NCC3=CC(=CC=C3)Cl
InChI: InChI=1S/C17H17ClN2O3/c18-12-5-3-4-11(8-12)9-19-15(21)10-20-16(22)13-6-1-2-7-14(13)17(20)23/h1-5,8,13-14H,6-7,9-10H2,(H,19,21)/t13-,14-/m1/s1
SMILES: C1C=C2[C@@H](C[C@]3(C(=O)N(C(=O)[C@]3([C@H]2C4=C(C=CC(=C4)OC(F)(F)F)O)Cl)C5=C(C(=C(C(=C5F)F)F)F)F)Cl)[C@@H]6[C@H]1C(=O)N(C6=O)CCC7=CC=C(C=C7)O
InChI: InChI=1S/C35H22Cl2F8N2O7/c36-33-12-19-16(6-7-17-21(19)30(51)46(29(17)50)10-9-13-1-3-14(48)4-2-13)22(18-11-15(5-8-20(18)49)54-35(43,44)45)34(33,37)32(53)47(31(33)52)28-26(41)24(39)23(38)25(40)27(28)42/h1-6,8,11,17,19,21-22,48-49H,7,9-10,12H2/t17-,19+,21-,22+,33+,34-/m0/s1
SMILES: C1CN(CCN1[C@@H]2[C@H](C3=CC=CC4=C3C2=CC=C4)NS(=O)(=O)C5=CC=CC=C5)C(=O)C6=CC=CO6
InChI: InChI=1S/C27H25N3O4S/c31-27(23-13-6-18-34-23)30-16-14-29(15-17-30)26-22-12-5-8-19-7-4-11-21(24(19)22)25(26)28-35(32,33)20-9-2-1-3-10-20/h1-13,18,25-26,28H,14-17H2/t25-,26-/m0/s1
SMILES: COC1=CC=CC(=C1)CCN([C@@H]2C=C([C@H]3[C@@H]([C@H]2O)OC4=C3C=C(C=C4OC)C=O)C(=O)NCCO)C(=O)CC5=CC=CC=C5
InChI: InChI=1S/C34H36N2O8/c1-42-24-10-6-9-22(15-24)11-13-36(29(39)18-21-7-4-3-5-8-21)27-19-26(34(41)35-12-14-37)30-25-16-23(20-38)17-28(43-2)32(25)44-33(30)31(27)40/h3-10,15-17,19-20,27,30-31,33,37,40H,11-14,18H2,1-2H3,(H,35,41)/t27-,30+,31+,33+/m1/s1
SMILES: CC1=CC(=NC2=C1C=C(C=C2)OC)N[C@H]3CCC[C@@H]3CNCC4=CN(C5=CC=CC=C54)C
InChI: InChI=1S/C27H32N4O/c1-18-13-27(30-25-12-11-21(32-3)14-23(18)25)29-24-9-6-7-19(24)15-28-16-20-17-31(2)26-10-5-4-8-22(20)26/h4-5,8,10-14,17,19,24,28H,6-7,9,15-16H2,1-3H3,(H,29,30)/t19-,24+/m1/s1
SMILES: CCN1C(=NN=C1S[C@@H](C)C(=O)N[C@H]2CCCC[C@@H]2C)C3=CC=CC=C3
InChI: InChI=1S/C20H28N4OS/c1-4-24-18(16-11-6-5-7-12-16)22-23-20(24)26-15(3)19(25)21-17-13-9-8-10-14(17)2/h5-7,11-12,14-15,17H,4,8-10,13H2,1-3H3,(H,21,25)/t14-,15-,17-/m0/s1
SMILES: CCCCCCCCCCCCOC[C@]12[C@H]([C@@H]([C@@H](O1)CN3CCCCCC3)OC(=O)NC4=CC=C(C=C4)C)OC(O2)(C)C
InChI: InChI=1S/C35H58N2O6/c1-5-6-7-8-9-10-11-12-15-18-25-39-27-35-32(42-34(3,4)43-35)31(30(41-35)26-37-23-16-13-14-17-24-37)40-33(38)36-29-21-19-28(2)20-22-29/h19-22,30-32H,5-18,23-27H2,1-4H3,(H,36,38)/t30-,31+,32-,35-/m0/s1
SMILES: C1[C@H]([C@H]([C@@H](N[C@H]1C2=CC=C(C=C2)Br)C3=CC=C(C=C3)Br)C4=CC=CC=C4)O
InChI: InChI=1S/C23H21Br2NO/c24-18-10-6-15(7-11-18)20-14-21(27)22(16-4-2-1-3-5-16)23(26-20)17-8-12-19(25)13-9-17/h1-13,20-23,26-27H,14H2/t20-,21-,22-,23+/m1/s1
SMILES: C=CCN(C1CCN(CC1)C[C@H]2CC(C[C@@H]2C3=CC=CC=C3)NC(=O)C4=CC=CC=C4)C(=O)OCC5=CC=C(C=C5)[N+](=O)[O-]
InChI: InChI=1S/C35H40N4O5/c1-2-19-38(35(41)44-25-26-13-15-32(16-14-26)39(42)43)31-17-20-37(21-18-31)24-29-22-30(23-33(29)27-9-5-3-6-10-27)36-34(40)28-11-7-4-8-12-28/h2-16,29-31,33H,1,17-25H2,(H,36,40)/t29-,30?,33-/m1/s1
SMILES: C[C@]12CC[C@H]3[C@H]([C@@H]1C[C@@H]([C@H]2O)N4C=C(N=C4)[N+](=O)[O-])CCC5=C3C=CC(=C5)O
InChI: InChI=1S/C21H25N3O4/c1-21-7-6-15-14-5-3-13(25)8-12(14)2-4-16(15)17(21)9-18(20(21)26)23-10-19(22-11-23)24(27)28/h3,5,8,10-11,15-18,20,25-26H,2,4,6-7,9H2,1H3/t15-,16-,17+,18+,20-,21+/m1/s1
SMILES: CC(=O)O[C@@H]1C[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)COCC3=CC=CC=C3)OCC4=CC=CC=C4)OCC5=CC=CC=C5)O[C@@]1(C)CC=C
InChI: InChI=1S/C36H42O7/c1-4-20-36(3)32(41-26(2)37)21-30-34(43-36)35(40-24-29-18-12-7-13-19-29)33(39-23-28-16-10-6-11-17-28)31(42-30)25-38-22-27-14-8-5-9-15-27/h4-19,30-35H,1,20-25H2,2-3H3/t30-,31+,32+,33+,34-,35-,36-/m0/s1
SMILES: CC[C@@]12C=CCN3[C@@H]1[C@]4(CC3)[C@@H]([C@@]([C@@H]2OC(=O)C)(C(=O)OC)O)N(C5=C4C=CC(=C5Br)OC)C
InChI: InChI=1S/C25H31BrN2O6/c1-6-23-10-7-12-28-13-11-24(19(23)28)15-8-9-16(32-4)17(26)18(15)27(3)20(24)25(31,22(30)33-5)21(23)34-14(2)29/h7-10,19-21,31H,6,11-13H2,1-5H3/t19-,20-,21+,23+,24+,25+/m0/s1
SMILES: CN[C@H]1[C@@H](CO[C@@H]([C@@H]1O)O[C@H]2[C@@H](C[C@@H]([C@H]([C@@H]2O)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)N)N)N)O
InChI: InChI=1S/C18H36N4O10/c1-22-10-7(24)4-29-18(13(10)27)32-16-6(20)2-5(19)15(14(16)28)31-17-9(21)12(26)11(25)8(3-23)30-17/h5-18,22-28H,2-4,19-21H2,1H3/t5-,6+,7+,8+,9+,10-,11+,12+,13+,14-,15+,16-,17+,18+/m0/s1
SMILES: C[C@H]1CC[C@@]2([C@H](C3C(O2)CC4[C@@]3(CCC5C4CCC6[C@@]5(CC[C@@H](C6)OC(=O)C(C(C)C)N)C)C)C)OC1
InChI: InChI=1S/C32H53NO4/c1-18(2)28(33)29(34)36-22-10-12-30(5)21(15-22)7-8-23-24(30)11-13-31(6)25(23)16-26-27(31)20(4)32(37-26)14-9-19(3)17-35-32/h18-28H,7-17,33H2,1-6H3/t19-,20-,21?,22-,23?,24?,25?,26?,27?,28?,30-,31-,32+/m0/s1
SMILES: C[C@@H]1[C@@H](C[C@H]([C@H]1[C@H](C=C)O)C(=C)C)OC2CCCCO2
InChI: InChI=1S/C17H28O3/c1-5-14(18)17-12(4)15(10-13(17)11(2)3)20-16-8-6-7-9-19-16/h5,12-18H,1-2,6-10H2,3-4H3/t12-,13+,14+,15-,16?,17+/m1/s1
SMILES: CCC(CC)(CCCS[C@H](C)[C@H]1CC[C@@H]\2[C@@]1(CCC/C2=C\C=C/3\C[C@H](C[C@@H](C3=C)O)O)C)O
InChI: InChI=1S/C29H48O3S/c1-6-29(32,7-2)16-9-17-33-21(4)25-13-14-26-22(10-8-15-28(25,26)5)11-12-23-18-24(30)19-27(31)20(23)3/h11-12,21,24-27,30-32H,3,6-10,13-19H2,1-2,4-5H3/b22-11+,23-12-/t21-,24-,25-,26+,27+,28-/m1/s1
SMILES: CCOC1=CC=C(C=C1)NS(=O)(=O)C2=CC3=C(C=C2)N[C@H]([C@H]4[C@@H]3C=CC4)C5=CC(=CC=C5)[N+](=O)[O-]
InChI: InChI=1S/C26H25N3O5S/c1-2-34-20-11-9-18(10-12-20)28-35(32,33)21-13-14-25-24(16-21)22-7-4-8-23(22)26(27-25)17-5-3-6-19(15-17)29(30)31/h3-7,9-16,22-23,26-28H,2,8H2,1H3/t22-,23+,26-/m0/s1
SMILES: CCCCC[C@H]1[C@@H](CC(=O)O1)C(SC2=CC=CC=C2)(SC3=CC=CC=C3)SC4=CC=CC=C4
InChI: InChI=1S/C28H30O2S3/c1-2-3-7-20-26-25(21-27(29)30-26)28(31-22-14-8-4-9-15-22,32-23-16-10-5-11-17-23)33-24-18-12-6-13-19-24/h4-6,8-19,25-26H,2-3,7,20-21H2,1H3/t25-,26+/m1/s1
SMILES: CCCCCCCC(=O)OC[C@H](COP(=O)(O)OC1[C@@H]([C@H](C([C@H]([C@H]1O)OP(=O)(O)O)O)OP(=O)(O)O)O)OC(=O)CCCCCCC
InChI: InChI=1S/C25H49O19P3/c1-3-5-7-9-11-13-18(26)39-15-17(41-19(27)14-12-10-8-6-4-2)16-40-47(37,38)44-25-21(29)23(42-45(31,32)33)20(28)24(22(25)30)43-46(34,35)36/h17,20-25,28-30H,3-16H2,1-2H3,(H,37,38)(H2,31,32,33)(H2,34,35,36)/t17-,20?,21-,22-,23-,24+,25?/m1/s1
SMILES: C[C@H]1CC[C@@H]2[C@@H](C1)O[C@@H](CC2=C)C3=CC=CC=C3
InChI: InChI=1S/C17H22O/c1-12-8-9-15-13(2)11-16(18-17(15)10-12)14-6-4-3-5-7-14/h3-7,12,15-17H,2,8-11H2,1H3/t12-,15-,16-,17+/m0/s1
SMILES: C[C@H]([C@@H]1[C@H](NC1=O)C(=O)C2=CC=CC=C2)OC(=O)C
InChI: InChI=1S/C14H15NO4/c1-8(19-9(2)16)11-12(15-14(11)18)13(17)10-6-4-3-5-7-10/h3-8,11-12H,1-2H3,(H,15,18)/t8-,11-,12+/m1/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[N+](=O)[O-]
InChI: InChI=1S/C24H16N2O4/c27-23-21-19-13-7-1-2-8-14(13)20(16-10-4-3-9-15(16)19)22(21)24(28)25(23)17-11-5-6-12-18(17)26(29)30/h1-12,19-22H/t19?,20?,21-,22-/m1/s1
SMILES: CCOC1=CC=CC=C1N2CC[NH+](CC2)CN3C(=O)[C@@]4(CCCC[C@H]4C)NC3=O
InChI: InChI=1S/C22H32N4O3/c1-3-29-19-10-5-4-9-18(19)25-14-12-24(13-15-25)16-26-20(27)22(23-21(26)28)11-7-6-8-17(22)2/h4-5,9-10,17H,3,6-8,11-16H2,1-2H3,(H,23,28)/p+1/t17-,22+/m1/s1
SMILES: C[C@@H]1C[C@@]([C@@H](CN1C)C)(C#CCN(C)C2=CC=CC=C2)O
InChI: InChI=1S/C18H26N2O/c1-15-14-20(4)16(2)13-18(15,21)11-8-12-19(3)17-9-6-5-7-10-17/h5-7,9-10,15-16,21H,12-14H2,1-4H3/t15-,16-,18-/m1/s1
SMILES: C1=C[C@H]2[C@@H]([C@H]([C@@H]1O2)C(=O)NC3=CC=C(C=C3)O)C(=O)O
InChI: InChI=1S/C14H13NO5/c16-8-3-1-7(2-4-8)15-13(17)11-9-5-6-10(20-9)12(11)14(18)19/h1-6,9-12,16H,(H,15,17)(H,18,19)/t9-,10+,11+,12+/m1/s1
SMILES: CC(C)C(=O)N(CC1=CC=C(C=C1)Cl)[C@@H]2C=C([C@H]3[C@@H]([C@H]2O)OC4=CC=CC=C34)C(=O)NCCO
InChI: InChI=1S/C26H29ClN2O5/c1-15(2)26(33)29(14-16-7-9-17(27)10-8-16)20-13-19(25(32)28-11-12-30)22-18-5-3-4-6-21(18)34-24(22)23(20)31/h3-10,13,15,20,22-24,30-31H,11-12,14H2,1-2H3,(H,28,32)/t20-,22+,23+,24+/m1/s1
SMILES: C1=CC(=CC(=C1)O)CNC2=C3C(=NC=N2)N(C=N3)[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O
InChI: InChI=1S/C18H21N5O6/c24-6-11-13(26)14(27)15(28)18(29-11)23-8-22-12-16(20-7-21-17(12)23)19-5-9-2-1-3-10(25)4-9/h1-4,7-8,11,13-15,18,24-28H,5-6H2,(H,19,20,21)/t11-,13-,14+,15-,18-/m1/s1
SMILES: CN(C)[C@H]1[C@@H]2[C@@H]([C@@H]3[C@@H]([C@H]1O[C@H](O2)O3)OCC4=CC=CC=C4)[N+](C)(C)C.[I-]
InChI: InChI=1S/C19H29N2O4.HI/c1-20(2)13-15-14(21(3,4)5)17-18(16(13)24-19(23-15)25-17)22-11-12-9-7-6-8-10-12;/h6-10,13-19H,11H2,1-5H3;1H/q+1;/p-1/t13-,14-,15+,16-,17+,18+,19-;/m0./s1
SMILES: CC(C)(C)[Si](C)(C)O[C@@H](/C=N/OCC1=CC=CC=C1)[C@H]2[C@H](O[C@H](O2)C3=CC=CC=C3)/C=C/C(=O)OC
InChI: InChI=1S/C28H37NO6Si/c1-28(2,3)36(5,6)35-24(19-29-32-20-21-13-9-7-10-14-21)26-23(17-18-25(30)31-4)33-27(34-26)22-15-11-8-12-16-22/h7-19,23-24,26-27H,20H2,1-6H3/b18-17+,29-19+/t23-,24+,26-,27-/m1/s1
SMILES: CN1CC[C@@]23COC4=C(C=CC(=C42)C[C@@H]1[C@@]3(/C=C\C(=O)OC)NC(=O)C5=CC=CC=C5)OC
InChI: InChI=1S/C26H28N2O5/c1-28-14-13-25-16-33-23-19(31-2)10-9-18(22(23)25)15-20(28)26(25,12-11-21(29)32-3)27-24(30)17-7-5-4-6-8-17/h4-12,20H,13-16H2,1-3H3,(H,27,30)/b12-11-/t20-,25-,26-/m1/s1
SMILES: CC(=O)N[C@H]1[C@H]([C@H]([C@H]([C@@H]1SC)OC(=O)C)OC(=S)OC2=CC=CC=C2)OC(=O)NC3=CC=CC=C3
InChI: InChI=1S/C24H26N2O7S2/c1-14(27)25-18-19(32-23(29)26-16-10-6-4-7-11-16)20(21(22(18)35-3)30-15(2)28)33-24(34)31-17-12-8-5-9-13-17/h4-13,18-22H,1-3H3,(H,25,27)(H,26,29)/t18-,19+,20+,21+,22+/m0/s1
SMILES: COC1=C(C=C(C=C1)OC2=CC3=C(C=C2)O[C@@]4([C@H](CC(=NOC)C5=C[C@@H]([C@H]([C@H]3[C@@H]54)CCCCO)CCCCO)N(CC6=CC=C(C=C6)F)C(=O)C=CC7=CC=C(C=C7)[N+](=O)[O-])OCC=C)C=O
InChI: InChI=1S/C52H56FN3O11/c1-4-27-65-52-48(55(32-35-11-16-38(53)17-12-35)49(60)24-15-34-13-18-39(19-14-34)56(61)62)31-45(54-64-3)43-29-36(9-5-7-25-57)42(10-6-8-26-58)50(51(43)52)44-30-41(21-23-47(44)67-52)66-40-20-22-46(63-2)37(28-40)33-59/h4,11-24,28-30,33,36,42,48,50-51,57-58H,1,5-10,25-27,31-32H2,2-3H3/t36-,42+,48-,50+,51+,52+/m0/s1
SMILES: C[C@H]1C[C@]2([C@H]([C@H]1OC(=O)CC3=CC=CC=C3)[C@H]([C@@]4(CCC(=C(C)C)[C@@H]4/C=C(\C2=O)/C)COC=O)OC(=O)C)OC(=O)C
InChI: InChI=1S/C33H40O9/c1-19(2)25-12-13-32(17-39-18-34)26(25)14-20(3)30(38)33(42-23(6)36)16-21(4)29(28(33)31(32)40-22(5)35)41-27(37)15-24-10-8-7-9-11-24/h7-11,14,18,21,26,28-29,31H,12-13,15-17H2,1-6H3/b20-14-/t21-,26-,28+,29-,31+,32-,33+/m0/s1
SMILES: C1CN(CCC1C2=CC=CC=C2)C[C@H]3CN(C[C@@H]3C4=CC=CC=C4)C(=O)C5=CC=CC=C5C6=CC=CC=C6
InChI: InChI=1S/C35H36N2O/c38-35(33-19-11-10-18-32(33)29-14-6-2-7-15-29)37-25-31(34(26-37)30-16-8-3-9-17-30)24-36-22-20-28(21-23-36)27-12-4-1-5-13-27/h1-19,28,31,34H,20-26H2/t31-,34+/m0/s1
SMILES: CC(=O)OC1=C[C@@]2(C[C@@H]3[C@H]1[C@](C2=O)(OCC3)OC)C
InChI: InChI=1S/C14H18O5/c1-8(15)19-10-7-13(2)6-9-4-5-18-14(17-3,11(9)10)12(13)16/h7,9,11H,4-6H2,1-3H3/t9-,11-,13+,14-/m1/s1
SMILES: C[C@H]1CC[C@@H]([C@H](C1)OC(=O)COC(=O)CC2=C(C=CC=C2Cl)F)C(C)C
InChI: InChI=1S/C20H26ClFO4/c1-12(2)14-8-7-13(3)9-18(14)26-20(24)11-25-19(23)10-15-16(21)5-4-6-17(15)22/h4-6,12-14,18H,7-11H2,1-3H3/t13-,14+,18-/m0/s1
SMILES: C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CCC(=O)C4)C)O)C
InChI: InChI=1S/C27H46O2/c1-17(2)7-6-8-18(3)21-9-10-22-25-23(12-14-27(21,22)5)26(4)13-11-20(28)15-19(26)16-24(25)29/h17-19,21-25,29H,6-16H2,1-5H3/t18-,19+,21-,22+,23+,24-,25+,26+,27-/m1/s1
SMILES: CCN(CC)S(=O)(=O)C1=CC2=C(C=C1)N=NN2OCC(=O)N[C@H]3CCCC[C@@H]3C
InChI: InChI=1S/C19H29N5O4S/c1-4-23(5-2)29(26,27)15-10-11-17-18(12-15)24(22-21-17)28-13-19(25)20-16-9-7-6-8-14(16)3/h10-12,14,16H,4-9,13H2,1-3H3,(H,20,25)/t14-,16-/m0/s1
SMILES: CC(C)CN1C(=O)C2=C(C=CC(=C2)Cl)N=C1S[C@@H]3CS(=O)(=O)C[C@@H]3O
InChI: InChI=1S/C16H19ClN2O4S2/c1-9(2)6-19-15(21)11-5-10(17)3-4-12(11)18-16(19)24-14-8-25(22,23)7-13(14)20/h3-5,9,13-14,20H,6-8H2,1-2H3/t13-,14+/m0/s1
SMILES: C[C@H]1[C@@H]2CC(=O)[C@H]3[C@@]4(CC[C@@H]([C@]4(C[C@H]5[C@]3([C@]2(CCC1=O)C)O5)C)[C@H](C)CCCC(C)C)C
InChI: InChI=1S/C29H46O3/c1-17(2)9-8-10-18(3)20-11-13-27(6)25-23(31)15-21-19(4)22(30)12-14-26(21,5)29(25)24(32-29)16-28(20,27)7/h17-21,24-25H,8-16H2,1-7H3/t18-,19+,20-,21+,24+,25+,26+,27+,28-,29+/m1/s1
SMILES: C1=CC=C(C=C1)[C@H]2[C@@H](N(C2=O)C3=CC=CC=C3Cl)C4=CC=CC=C4
InChI: InChI=1S/C21H16ClNO/c22-17-13-7-8-14-18(17)23-20(16-11-5-2-6-12-16)19(21(23)24)15-9-3-1-4-10-15/h1-14,19-20H/t19-,20-/m0/s1
SMILES: C1CCC(CC1)CN([C@@H]2CC(=C[C@@H]([C@H]2O)OC3=CC=CC=C3I)C(=O)NCCO)C(=O)CC4=CC=CC=C4
InChI: InChI=1S/C30H37IN2O5/c31-24-13-7-8-14-26(24)38-27-19-23(30(37)32-15-16-34)18-25(29(27)36)33(20-22-11-5-2-6-12-22)28(35)17-21-9-3-1-4-10-21/h1,3-4,7-10,13-14,19,22,25,27,29,34,36H,2,5-6,11-12,15-18,20H2,(H,32,37)/t25-,27+,29+/m1/s1