EdisonScientific/glyph-datasets huggingface dataset:
SMILES: C1CO[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2OCCO[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)COCC4=CC=CC=C4)OCC5=CC=CC=C5)OCC6=CC=CC=C6)OCCO1)COCC7=CC=CC=C7)OCC8=CC=CC=C8)OCC9=CC=CC=C9
InChI: InChI=1S/C60H68O13/c1-7-19-45(20-8-1)37-62-43-51-53(68-39-47-23-11-3-12-24-47)55(70-41-49-27-15-5-16-28-49)57-59(72-51)66-35-36-67-60-58(65-34-32-61-31-33-64-57)56(71-42-50-29-17-6-18-30-50)54(69-40-48-25-13-4-14-26-48)52(73-60)44-63-38-46-21-9-2-10-22-46/h1-30,51-60H,31-44H2/t51-,52-,53-,54-,55+,56+,57-,58-,59-,60-/m1/s1
SMILES: CCCC[Sn](CCCC)(CCCC)[C@@H]1[C@@H]2C[C@@H]([C@]1(C2)C3=CC=CC=C3)O
InChI: InChI=1S/C12H13O.3C4H9.Sn/c13-11-6-9-7-12(11,8-9)10-4-2-1-3-5-10;3*1-3-4-2;/h1-5,7,9,11,13H,6,8H2;3*1,3-4H2,2H3;/t9-,11-,12+;;;;/m0..../s1
SMILES: C1CC[C@H]2[C@H](C1)CCCN2C(=O)COC(=O)C3=CC4=C(S3)C=CC(=C4)F
InChI: InChI=1S/C20H22FNO3S/c21-15-7-8-17-14(10-15)11-18(26-17)20(24)25-12-19(23)22-9-3-5-13-4-1-2-6-16(13)22/h7-8,10-11,13,16H,1-6,9,12H2/t13-,16+/m1/s1
SMILES: C=C1[C@@H]([C@H](N2C(=NC(=N2)SCC3=CC=CC=C3F)N1)C4=CC(=CC=C4)O)C(=O)NC5=CN=CC=C5
InChI: InChI=1S/C25H21FN6O2S/c1-15-21(23(34)29-18-8-5-11-27-13-18)22(16-7-4-9-19(33)12-16)32-24(28-15)30-25(31-32)35-14-17-6-2-3-10-20(17)26/h2-13,21-22,33H,1,14H2,(H,29,34)(H,28,30,31)/t21-,22+/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)[C@@H](CC5=CC=CC=C5)NS(=O)(=O)C6=CC=C(C=C6)C)CN7[C@@H]8CCCC[C@@H]8CC[C@@H]7C(=O)NC(C)(C)C
InChI: InChI=1S/C56H68N4O7S/c1-37-19-30-46(31-20-37)68(64,65)59-48(33-39-13-7-6-8-14-39)53(62)57-34-45-16-9-11-17-47(45)41-25-27-44(28-26-41)55-66-51(38(2)52(67-55)43-23-21-40(36-61)22-24-43)35-60-49-18-12-10-15-42(49)29-32-50(60)54(63)58-56(3,4)5/h6-9,11,13-14,16-17,19-28,30-31,38,42,48-52,55,59,61H,10,12,15,18,29,32-36H2,1-5H3,(H,57,62)(H,58,63)/t38-,42+,48+,49+,50+,51+,52+,55+/m0/s1
SMILES: CCN1C(=O)[C@@H]2[C@@H](C1=O)[C@]([NH2+][C@@H]2C3=CC=C(C=C3)N(C)C)(C)C(=O)OCC
InChI: InChI=1S/C20H27N3O4/c1-6-23-17(24)14-15(18(23)25)20(3,19(26)27-7-2)21-16(14)12-8-10-13(11-9-12)22(4)5/h8-11,14-16,21H,6-7H2,1-5H3/p+1/t14-,15+,16-,20-/m1/s1
SMILES: CCC(=O)O[C@H]1CC[C@H]2[C@@]1(CC[C@H]3[C@@H]2CCC4=C3C=CC(=C4)OC(=O)CC)C
InChI: InChI=1S/C24H32O4/c1-4-22(25)27-16-7-9-17-15(14-16)6-8-19-18(17)12-13-24(3)20(19)10-11-21(24)28-23(26)5-2/h7,9,14,18-21H,4-6,8,10-13H2,1-3H3/t18-,19+,20-,21+,24+/m1/s1
SMILES: CC1(O[C@H]2[C@@H](O1)[C@H](OC([C@@H]2O[Si](C)(C)C(C)(C)C)OCC3=CC=CC=C3)C(=O)OCC4=CC=CC=C4)C
InChI: InChI=1S/C29H40O7Si/c1-28(2,3)37(6,7)36-25-23-22(34-29(4,5)35-23)24(26(30)31-18-20-14-10-8-11-15-20)33-27(25)32-19-21-16-12-9-13-17-21/h8-17,22-25,27H,18-19H2,1-7H3/t22-,23+,24+,25-,27?/m1/s1
SMILES: C1[C@@H]([C@@]2([C@]1(C(=O)C(=O)S2)C(=O)C3=CC=CC=C3)C4=CC=CC=C4)C5=CC=CC=C5
InChI: InChI=1S/C25H18O3S/c26-21(18-12-6-2-7-13-18)24-16-20(17-10-4-1-5-11-17)25(24,29-23(28)22(24)27)19-14-8-3-9-15-19/h1-15,20H,16H2/t20-,24+,25-/m1/s1
SMILES: C[C@H](C=C[C@@H](C)C(C)C)[C@@H]1CC[C@H]2[C@]1(CC[C@H]3C2=CC=C4[C@@]3(CCC(C4)O)C)C
InChI: InChI=1S/C28H44O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h7-10,18-20,22,24-26,29H,11-17H2,1-6H3/t19-,20-,22?,24+,25-,26+,27+,28+/m1/s1
SMILES: CC1([C@@H]([C@H](C2=C(O1)C=C(C=C2)NS(=O)(=O)C)NCCC3=CC=CC=C3)O)C.C(=C\C(=O)O)\C(=O)O
InChI: InChI=1S/C20H26N2O4S.C4H4O4/c1-20(2)19(23)18(21-12-11-14-7-5-4-6-8-14)16-10-9-15(13-17(16)26-20)22-27(3,24)25;5-3(6)1-2-4(7)8/h4-10,13,18-19,21-23H,11-12H2,1-3H3;1-2H,(H,5,6)(H,7,8)/b;2-1-/t18-,19+;/m0./s1
SMILES: CCC(C)NC(=O)[C@@]12CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)OC(=O)C)C)C)[C@@H]1CC(CC2)(C)C)C
InChI: InChI=1S/C36H59NO3/c1-11-23(2)37-30(39)36-20-18-31(4,5)22-26(36)25-12-13-28-33(8)16-15-29(40-24(3)38)32(6,7)27(33)14-17-35(28,10)34(25,9)19-21-36/h12,23,26-29H,11,13-22H2,1-10H3,(H,37,39)/t23?,26-,27-,28+,29-,33-,34+,35+,36-/m0/s1
SMILES: C[C@@H](C(=O)NC1=CC=CC=C1)OC(=O)CCN2C(=O)[C@H]3CC=CC[C@@H]3C2=O
InChI: InChI=1S/C20H22N2O5/c1-13(18(24)21-14-7-3-2-4-8-14)27-17(23)11-12-22-19(25)15-9-5-6-10-16(15)20(22)26/h2-8,13,15-16H,9-12H2,1H3,(H,21,24)/t13-,15-,16-/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(=C4)CNC(=O)N[C@@H](CC5=CC=CC=C5)C(=O)OC)CN6CCC[C@H]6C(=O)OC(C)(C)C
InChI: InChI=1S/C46H55N3O8/c1-30-40(28-49-24-10-15-39(49)43(52)57-46(2,3)4)55-44(56-41(30)35-18-16-32(29-50)17-19-35)36-22-20-34(21-23-36)37-14-9-13-33(25-37)27-47-45(53)48-38(42(51)54-5)26-31-11-7-6-8-12-31/h6-9,11-14,16-23,25,30,38-41,44,50H,10,15,24,26-29H2,1-5H3,(H2,47,48,53)/t30-,38-,39-,40+,41+,44+/m0/s1
SMILES: CC1(O[C@@H]2[C@H](O[C@@H]([C@H]([C@@H]2O1)OCC3=CC=C(C=C3)OC)OC)C=C)C
InChI: InChI=1S/C19H26O6/c1-6-14-15-16(25-19(2,3)24-15)17(18(21-5)23-14)22-11-12-7-9-13(20-4)10-8-12/h6-10,14-18H,1,11H2,2-5H3/t14-,15-,16-,17+,18+/m1/s1
SMILES: CC[C@]1(N=C([C@H]([C@H](O1)C2=CC=CS2)C)C3=CC=CC=C3)C4=CC=CC=C4
InChI: InChI=1S/C23H23NOS/c1-3-23(19-13-8-5-9-14-19)24-21(18-11-6-4-7-12-18)17(2)22(25-23)20-15-10-16-26-20/h4-17,22H,3H2,1-2H3/t17-,22+,23-/m1/s1
SMILES: COC1=CC(=C(C=C1)[C@H]2C3=CC[C@H]4[C@@H]([C@@H]3C[C@@H]5[C@]2(C(=O)C=C(C5=O)C6=CC=CC=C6)C7=CC=CC=C7)C(=O)N(C4=O)C8=CC=C(C=C8)I)O
InChI: InChI=1S/C41H32INO6/c1-49-27-16-17-29(34(44)20-27)37-28-18-19-30-36(40(48)43(39(30)47)26-14-12-25(42)13-15-26)32(28)21-33-38(46)31(23-8-4-2-5-9-23)22-35(45)41(33,37)24-10-6-3-7-11-24/h2-18,20,22,30,32-33,36-37,44H,19,21H2,1H3/t30-,32+,33-,36-,37+,41-/m0/s1
SMILES: COC1=CC=C(C=C1)[C@@]23[C@@H](C[C@H]4[C@@H]5[C@H](CC=C4[C@@H]2C6=C(C(=CC=C6)F)O)C(=O)N(C5=O)C7=CC(=CC=C7)[N+](=O)[O-])C(=O)N(C3=O)NC8=C(C=C(C=C8)Cl)Cl
InChI: InChI=1S/C39H29Cl2FN4O8/c1-54-23-11-8-19(9-12-23)39-28(36(49)45(38(39)51)43-31-15-10-20(40)16-29(31)41)18-27-24(33(39)26-6-3-7-30(42)34(26)47)13-14-25-32(27)37(50)44(35(25)48)21-4-2-5-22(17-21)46(52)53/h2-13,15-17,25,27-28,32-33,43,47H,14,18H2,1H3/t25-,27+,28-,32-,33+,39+/m0/s1
SMILES: C1C[C@@H]2C[C@H]1C[C@@H]2CC(=O)OCC(=O)NCCC3=CC=C(C=C3)OC(F)F
InChI: InChI=1S/C20H25F2NO4/c21-20(22)27-17-5-2-13(3-6-17)7-8-23-18(24)12-26-19(25)11-16-10-14-1-4-15(16)9-14/h2-3,5-6,14-16,20H,1,4,7-12H2,(H,23,24)/t14-,15+,16+/m0/s1
SMILES: CC(=C)[C@@H]1CC[C@]2([C@H]1[C@H]3CC[C@@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@@]3(CC2)C)C)(C)C)OC(=O)/C=C/C6=CC(=C(C(=C6)OC)O)OC)C)CO
InChI: InChI=1S/C41H60O6/c1-25(2)27-14-19-41(24-42)21-20-39(6)28(35(27)41)11-12-32-38(5)17-16-33(37(3,4)31(38)15-18-40(32,39)7)47-34(43)13-10-26-22-29(45-8)36(44)30(23-26)46-9/h10,13,22-23,27-28,31-33,35,42,44H,1,11-12,14-21,24H2,2-9H3/b13-10+/t27-,28+,31-,32+,33-,35+,38-,39+,40+,41+/m0/s1
SMILES: CCOC(=O)[C@@H]1C[C@@]2(C3=C(C(=CC(=C3)[N+](=O)[O-])C)NC2=O)[NH+]4[C@H]1CCC4
InChI: InChI=1S/C18H21N3O5/c1-3-26-16(22)12-9-18(20-6-4-5-14(12)20)13-8-11(21(24)25)7-10(2)15(13)19-17(18)23/h7-8,12,14H,3-6,9H2,1-2H3,(H,19,23)/p+1/t12-,14+,18+/m1/s1
SMILES: CCOC1=CC=C(C=C1)[C@H]2[C@@H]([C@H](CN2)C3=CC4=C(C=C3)OCO4)C(=O)OCC
InChI: InChI=1S/C22H25NO5/c1-3-25-16-8-5-14(6-9-16)21-20(22(24)26-4-2)17(12-23-21)15-7-10-18-19(11-15)28-13-27-18/h5-11,17,20-21,23H,3-4,12-13H2,1-2H3/t17-,20-,21+/m1/s1
SMILES: CC[Si](CC)(CC)O[C@H]1CO[C@@H]([C@@H]([C@H]1O[C@H]2[C@@H]([C@H]([C@@H](CO2)O[Si](CC)(CC)CC)O[Si](CC)(CC)CC)OC(=O)C3=CC=C(C=C3)OC)OC(=O)C)OC(=N)C(Cl)(Cl)Cl
InChI: InChI=1S/C40H68Cl3NO12Si3/c1-12-57(13-2,14-3)54-30-25-49-38(53-39(44)40(41,42)43)34(50-27(10)45)32(30)52-37-35(51-36(46)28-21-23-29(47-11)24-22-28)33(56-59(18-7,19-8)20-9)31(26-48-37)55-58(15-4,16-5)17-6/h21-24,30-35,37-38,44H,12-20,25-26H2,1-11H3/t30-,31+,32-,33-,34+,35+,37-,38+/m0/s1
SMILES: CC1(N([C@@H](CO1)[C@@H]2[C@@H](C(=O)N2)OCC3=CC=CC=C3)C(=O)OC(C)(C)C)C
InChI: InChI=1S/C20H28N2O5/c1-19(2,3)27-18(24)22-14(12-26-20(22,4)5)15-16(17(23)21-15)25-11-13-9-7-6-8-10-13/h6-10,14-16H,11-12H2,1-5H3,(H,21,23)/t14-,15+,16-/m0/s1
SMILES: CN([C@@H]1CCC[C@H]1NC2=CC(=C(C=C2)Cl)Cl)C(=O)OCC(Cl)(Cl)Cl
InChI: InChI=1S/C15H17Cl5N2O2/c1-22(14(23)24-8-15(18,19)20)13-4-2-3-12(13)21-9-5-6-10(16)11(17)7-9/h5-7,12-13,21H,2-4,8H2,1H3/t12-,13-/m1/s1
SMILES: CCCCCCCCCCCCCC#CCS[C@H]1CC[C@@]2([C@H]3CC[C@]4([C@H]([C@@H]3CC=C2C1)CCC4=O)C)C
InChI: InChI=1S/C35H56OS/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-26-37-29-22-24-34(2)28(27-29)18-19-30-31-20-21-33(36)35(31,3)25-23-32(30)34/h18,29-32H,4-15,19-27H2,1-3H3/t29-,30-,31-,32-,34-,35-/m0/s1
SMILES: CC(C)C(=O)NC1=NC(=O)N(C=C1)[C@H]2[C@@H](C[C@H](O2)COC(C3=CC=CC=C3)(C4=CC=C(C=C4)OC)C5=CC=C(C=C5)OC)O
InChI: InChI=1S/C34H37N3O7/c1-22(2)31(39)35-30-18-19-37(33(40)36-30)32-29(38)20-28(44-32)21-43-34(23-8-6-5-7-9-23,24-10-14-26(41-3)15-11-24)25-12-16-27(42-4)17-13-25/h5-19,22,28-29,32,38H,20-21H2,1-4H3,(H,35,36,39,40)/t28-,29+,32+/m0/s1
SMILES: CC1(OC[C@H]([C@@H](O1)C2=CC=CC=C2)NC(=O)NC3=CC=CC4=CC=CC=C43)C
InChI: InChI=1S/C23H24N2O3/c1-23(2)27-15-20(21(28-23)17-10-4-3-5-11-17)25-22(26)24-19-14-8-12-16-9-6-7-13-18(16)19/h3-14,20-21H,15H2,1-2H3,(H2,24,25,26)/t20-,21+/m1/s1
SMILES: CC1=CC=C(C=C1)S(=O)(=O)N2CC[NH+](CC2)CC(=O)N3CC[C@H]4CCCC[C@@H]4C3
InChI: InChI=1S/C22H33N3O3S/c1-18-6-8-21(9-7-18)29(27,28)25-14-12-23(13-15-25)17-22(26)24-11-10-19-4-2-3-5-20(19)16-24/h6-9,19-20H,2-5,10-17H2,1H3/p+1/t19-,20-/m1/s1
SMILES: C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2=O)CC[C@@H]4[C@@]3(CCC=C4)C=O
InChI: InChI=1S/C19H26O2/c1-18-11-9-16-14(15(18)7-8-17(18)21)6-5-13-4-2-3-10-19(13,16)12-20/h2,4,12-16H,3,5-11H2,1H3/t13-,14+,15+,16+,18+,19-/m1/s1
SMILES: COC(=O)CCC/C=C\C[C@H]1[C@@H](C[C@H]([C@@H]1COC2=CC(=CC(=C2)Cl)Cl)O)Cl
InChI: InChI=1S/C20H25Cl3O4/c1-26-20(25)7-5-3-2-4-6-16-17(19(24)11-18(16)23)12-27-15-9-13(21)8-14(22)10-15/h2,4,8-10,16-19,24H,3,5-7,11-12H2,1H3/b4-2-/t16-,17-,18-,19-/m1/s1
SMILES: CO[C@@H]1CO[C@@H]2[C@@H]([C@@H]1N=[N+]=[N-])O[C@H]([C@@H]2OC(=O)C3=CC=CC=C3)OC
InChI: InChI=1S/C16H19N3O6/c1-21-10-8-23-13-12(11(10)18-19-17)25-16(22-2)14(13)24-15(20)9-6-4-3-5-7-9/h3-7,10-14,16H,8H2,1-2H3/t10-,11-,12-,13-,14-,16-/m1/s1
SMILES: COC1=CC=C(C=C1)N2[C@H]3CS(=O)(=O)C[C@H]3SC2=NC(=O)[C@@H]4CCCO4
InChI: InChI=1S/C17H20N2O5S2/c1-23-12-6-4-11(5-7-12)19-13-9-26(21,22)10-15(13)25-17(19)18-16(20)14-3-2-8-24-14/h4-7,13-15H,2-3,8-10H2,1H3/t13-,14-,15+/m0/s1
SMILES: C1=NC2=C(N1[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O)NS(=O)(=O)NC2=O
InChI: InChI=1S/C9H13N4O10PS/c14-5-3(1-22-24(17,18)19)23-9(6(5)15)13-2-10-4-7(13)11-25(20,21)12-8(4)16/h2-3,5-6,9,11,14-15H,1H2,(H,12,16)(H2,17,18,19)/t3-,5-,6-,9-/m1/s1
SMILES: CC(C)N(C(C)C)C(OCCC#N)O[C@H]1C[C@@H](O[C@@H]1COC(C2=CC=CC=C2)(C3=CC=C(C=C3)OC)C4=CC=C(C=C4)OC)N5C=CC(=NC5=O)NCCNC(=O)CCCCC(=O)NCC6=CC=CO6
InChI: InChI=1S/C53H67N7O10/c1-37(2)60(38(3)4)52(67-33-13-28-54)70-45-34-50(59-31-27-47(58-51(59)63)55-29-30-56-48(61)17-10-11-18-49(62)57-35-44-16-12-32-66-44)69-46(45)36-68-53(39-14-8-7-9-15-39,40-19-23-42(64-5)24-20-40)41-21-25-43(65-6)26-22-41/h7-9,12,14-16,19-27,31-32,37-38,45-46,50,52H,10-11,13,17-18,29-30,33-36H2,1-6H3,(H,56,61)(H,57,62)(H,55,58,63)/t45-,46+,50+,52?/m0/s1
SMILES: C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)[C@@H](CC4=C3C=CC(=C4)OCC5=CC=CC=C5)CCCCCOS(=O)(=O)C
InChI: InChI=1S/C31H42O5S/c1-31-17-16-27-26-13-12-25(35-21-22-9-5-3-6-10-22)20-24(26)19-23(30(27)28(31)14-15-29(31)32)11-7-4-8-18-36-37(2,33)34/h3,5-6,9-10,12-13,20,23,27-30,32H,4,7-8,11,14-19,21H2,1-2H3/t23-,27-,28+,29+,30-,31+/m1/s1
SMILES: COC(=O)[C@@H]1C[C@@]2(C[C@@H]1C(=O)O)C(=O)NC(=O)N2
InChI: InChI=1S/C10H12N2O6/c1-18-7(15)5-3-10(2-4(5)6(13)14)8(16)11-9(17)12-10/h4-5H,2-3H2,1H3,(H,13,14)(H2,11,12,16,17)/t4-,5+,10-/m0/s1
SMILES: CCOC1=CC=CC=C1[C@@H]2[C@@H]3CCCC[C@]3(CCN2C(=O)OC)O
InChI: InChI=1S/C19H27NO4/c1-3-24-16-10-5-4-8-14(16)17-15-9-6-7-11-19(15,22)12-13-20(17)18(21)23-2/h4-5,8,10,15,17,22H,3,6-7,9,11-13H2,1-2H3/t15-,17+,19+/m0/s1
SMILES: C[C@@H]1[C@H]([C@H](C(=O)O[C@H]1C2=C(C(=C(C(=C2Br)OC)C)OC)OC)C)O[Si](C3=CC=CC=C3)(C4=CC=CC=C4)C5=CC=CC=C5
InChI: InChI=1S/C35H37BrO6Si/c1-22-30(24(3)35(37)41-31(22)28-29(36)32(38-4)23(2)33(39-5)34(28)40-6)42-43(25-16-10-7-11-17-25,26-18-12-8-13-19-26)27-20-14-9-15-21-27/h7-22,24,30-31H,1-6H3/t22-,24-,30-,31-/m1/s1
SMILES: CC1=CC(=CC(=C1)S(=O)(=O)C2=CC=CC(=C2C#N)N)C.CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)CO)N=[N+]=[N-]
InChI: InChI=1S/C15H14N2O2S.C10H13N5O4/c1-10-6-11(2)8-12(7-10)20(18,19)15-5-3-4-14(17)13(15)9-16;1-5-3-15(10(18)12-9(5)17)8-2-6(13-14-11)7(4-16)19-8/h3-8H,17H2,1-2H3;3,6-8,16H,2,4H2,1H3,(H,12,17,18)/t;6-,7+,8+/m.0/s1
SMILES: C1C=C[C@H]2[C@H]1[C@@H](NC3=C2C=C(C=C3)Cl)C4=CC=CC=C4[N+](=O)[O-]
InChI: InChI=1S/C18H15ClN2O2/c19-11-8-9-16-15(10-11)12-5-3-6-13(12)18(20-16)14-4-1-2-7-17(14)21(22)23/h1-5,7-10,12-13,18,20H,6H2/t12-,13-,18+/m0/s1
SMILES: C1[C@H]2[C@@H]([C@H]3N1N=CS3)C(=O)N(C2=O)C4=CC=CC=C4
InChI: InChI=1S/C13H11N3O2S/c17-11-9-6-15-13(19-7-14-15)10(9)12(18)16(11)8-4-2-1-3-5-8/h1-5,7,9-10,13H,6H2/t9-,10+,13-/m0/s1
SMILES: C1CC[C@@H]2C[NH+](CC[C@@H]2C1)CC(=O)N3CC[NH+](CC3)CC(=O)NC4=CC(=CC=C4)F
InChI: InChI=1S/C23H33FN4O2/c24-20-6-3-7-21(14-20)25-22(29)16-26-10-12-28(13-11-26)23(30)17-27-9-8-18-4-1-2-5-19(18)15-27/h3,6-7,14,18-19H,1-2,4-5,8-13,15-17H2,(H,25,29)/p+2/t18-,19+/m0/s1
SMILES: C[C@@H]1[C@H]\2[C@H](CC3=C1C=CO3)[C@]4(CCCC([C@@H]4C/C2=N\NS(=O)(=O)C5=CC=C(C=C5)C)(C)C)C
InChI: InChI=1S/C27H36N2O3S/c1-17-7-9-19(10-8-17)33(30,31)29-28-22-16-24-26(3,4)12-6-13-27(24,5)21-15-23-20(11-14-32-23)18(2)25(21)22/h7-11,14,18,21,24-25,29H,6,12-13,15-16H2,1-5H3/b28-22+/t18-,21-,24-,25-,27+/m0/s1
SMILES: CCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](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)OCC5=CC=CC=C5)[C@@H](/C=C/CCCCCCCCCCCCC)O
InChI: InChI=1S/C74H113NO8/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-24-26-28-30-32-46-56-70(77)75-67(68(76)55-45-31-29-27-25-23-16-14-12-10-8-6-4-2)61-82-74-73(81-60-66-53-43-36-44-54-66)72(80-59-65-51-41-35-42-52-65)71(79-58-64-49-39-34-40-50-64)69(83-74)62-78-57-63-47-37-33-38-48-63/h33-45,47-55,67-69,71-74,76H,3-32,46,56-62H2,1-2H3,(H,75,77)/b55-45+/t67-,68+,69+,71-,72-,73+,74-/m0/s1
SMILES: CC(C)[C@@H](C(=O)OC)NC(=O)N1C2=C(C=C(C=C2)C#CC3=CCCCC3)[C@@]4(C1=O)[C@H]([C@@H]5C(=O)O[C@H]([C@H](N5[C@H]4C6=CC=C(C=C6)O)C7=CC=CC=C7)C8=CC=CC=C8)C(=O)O
InChI: InChI=1S/C48H45N3O9/c1-28(2)38(44(55)59-3)49-47(58)50-36-26-21-30(20-19-29-13-7-4-8-14-29)27-35(36)48(46(50)57)37(43(53)54)40-45(56)60-41(32-17-11-6-12-18-32)39(31-15-9-5-10-16-31)51(40)42(48)33-22-24-34(52)25-23-33/h5-6,9-13,15-18,21-28,37-42,52H,4,7-8,14H2,1-3H3,(H,49,58)(H,53,54)/t37-,38+,39-,40-,41+,42+,48-/m1/s1
SMILES: B1(O[C@@H]2C[C@H]3C[C@@H]([C@@]2(O1)C)C3(C)C)[C@H](CC(C)C)NC(=O)[C@H](CCCN=C(N)N[N+](=O)[O-])NC(=O)CCCCCCCCCCCN4C(=O)C5=CC=CC=C5C4=O
InChI: InChI=1S/C41H64BN7O8/c1-27(2)24-34(42-56-33-26-28-25-32(40(28,3)4)41(33,5)57-42)46-36(51)31(20-17-22-44-39(43)47-49(54)55)45-35(50)21-13-11-9-7-6-8-10-12-16-23-48-37(52)29-18-14-15-19-30(29)38(48)53/h14-15,18-19,27-28,31-34H,6-13,16-17,20-26H2,1-5H3,(H,45,50)(H,46,51)(H3,43,44,47)/t28-,31+,32-,33-,34+,41+/m1/s1
SMILES: CC(=O)N[C@@H]1[C@H](C[C@@](O[C@H]1[C@@H]([C@@H](COC(=O)C)OC(=O)C)OC(=O)C)(C(=O)OC)O[C@H]2[C@H]([C@H](O[C@H]([C@@H]2OC(=O)C)OCCCCCCN=[N+]=[N-])COC(=O)C3=CC=CC=C3)OC(=O)C)OC(=O)C
InChI: InChI=1S/C43H58N4O21/c1-23(48)46-34-31(61-25(3)50)20-43(42(56)57-8,67-37(34)35(63-27(5)52)32(62-26(4)51)21-59-24(2)49)68-38-36(64-28(6)53)33(22-60-40(55)30-16-12-11-13-17-30)66-41(39(38)65-29(7)54)58-19-15-10-9-14-18-45-47-44/h11-13,16-17,31-39,41H,9-10,14-15,18-22H2,1-8H3,(H,46,48)/t31-,32+,33+,34+,35+,36-,37+,38-,39+,41+,43-/m0/s1
SMILES: CCCCCCCCCCC[C@@H](C[C@H]1[C@@H](C(=O)O1)CCCCCC)OC(=O)[C@H](CC(C)C)NC(=O)OCC2=CC=CC=C2
InChI: InChI=1S/C36H59NO6/c1-5-7-9-11-12-13-14-15-19-23-30(26-33-31(34(38)43-33)24-20-10-8-6-2)42-35(39)32(25-28(3)4)37-36(40)41-27-29-21-17-16-18-22-29/h16-18,21-22,28,30-33H,5-15,19-20,23-27H2,1-4H3,(H,37,40)/t30-,31-,32-,33-/m0/s1
SMILES: CCOC1=CC=CC=C1NC(=O)C[C@H]2C(=O)N[C@H]3CCCC[C@H]3[NH2+]2
InChI: InChI=1S/C18H25N3O3/c1-2-24-16-10-6-5-9-14(16)20-17(22)11-15-18(23)21-13-8-4-3-7-12(13)19-15/h5-6,9-10,12-13,15,19H,2-4,7-8,11H2,1H3,(H,20,22)(H,21,23)/p+1/t12-,13+,15+/m1/s1
SMILES: C/C/1=C/CC[C@@]2([C@@H](O2)[C@@H]3[C@H](CC1)C(=C)C(=O)O3)C
InChI: InChI=1S/C15H20O3/c1-9-5-4-8-15(3)13(18-15)12-11(7-6-9)10(2)14(16)17-12/h5,11-13H,2,4,6-8H2,1,3H3/b9-5-/t11-,12+,13+,15-/m1/s1
SMILES: C[C@@H]1CCCC[C@@H]1NC(=O)C[NH+]2CCC(CC2)C(=O)C3=CC=C(C=C3)Cl
InChI: InChI=1S/C21H29ClN2O2/c1-15-4-2-3-5-19(15)23-20(25)14-24-12-10-17(11-13-24)21(26)16-6-8-18(22)9-7-16/h6-9,15,17,19H,2-5,10-14H2,1H3,(H,23,25)/p+1/t15-,19+/m1/s1
SMILES: C1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O[C@@H]3[C@H](O[C@H]([C@@H]3O)N4C=CC(=O)NC4=O)COP(=O)(O)O)O)O
InChI: InChI=1S/C18H24N4O17P2/c23-9-1-3-21(17(28)19-9)15-12(26)11(25)7(37-15)5-36-41(33,34)39-14-8(6-35-40(30,31)32)38-16(13(14)27)22-4-2-10(24)20-18(22)29/h1-4,7-8,11-16,25-27H,5-6H2,(H,33,34)(H,19,23,28)(H,20,24,29)(H2,30,31,32)/t7-,8-,11-,12-,13-,14-,15-,16-/m1/s1
SMILES: CS(=O)(=O)C1=CC(=C(C=C1)Cl)NC(=O)COC(=O)C[C@H]2C[C@H]3CC[C@@H]2C3
InChI: InChI=1S/C18H22ClNO5S/c1-26(23,24)14-4-5-15(19)16(9-14)20-17(21)10-25-18(22)8-13-7-11-2-3-12(13)6-11/h4-5,9,11-13H,2-3,6-8,10H2,1H3,(H,20,21)/t11-,12+,13+/m0/s1
SMILES: CCOC(=O)CN1[C@@H]2[C@@H](C(=O)N(C2=O)C3=CC=CC=C3)N=N1
InChI: InChI=1S/C14H14N4O4/c1-2-22-10(19)8-17-12-11(15-16-17)13(20)18(14(12)21)9-6-4-3-5-7-9/h3-7,11-12H,2,8H2,1H3/t11-,12+/m0/s1
SMILES: CC(=O)O[C@H]1CCC([C@@H]2[C@@]13CO[C@]([C@H]2OC(=O)C)([C@]45[C@H]3[C@@H](C[C@H](C4)C(=C)[C@H]5OC(=O)C)OC(=O)C)O)(C)C
InChI: InChI=1S/C28H38O10/c1-13-18-10-19(35-14(2)29)21-26-12-34-28(33,27(21,11-18)23(13)37-16(4)31)24(38-17(5)32)22(26)25(6,7)9-8-20(26)36-15(3)30/h18-24,33H,1,8-12H2,2-7H3/t18-,19-,20+,21+,22-,23-,24+,26+,27+,28-/m1/s1
SMILES: C[C@H](CCS(=N)(=O)C1=CC=CC=C1)[C@H]2CC[C@@H]3[C@@]2(CCC[C@@H]3O)C
InChI: InChI=1S/C20H31NO2S/c1-15(12-14-24(21,23)16-7-4-3-5-8-16)17-10-11-18-19(22)9-6-13-20(17,18)2/h3-5,7-8,15,17-19,21-22H,6,9-14H2,1-2H3/t15-,17-,18+,19+,20-,24?/m1/s1
SMILES: C1CC2C([C@H]1COC(=O)C3=C(C=C(C=C3)C(=O)O)O)[C@@H](OC=C2C(=O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O
InChI: InChI=1S/C24H28O14/c25-6-15-17(27)18(28)19(29)24(37-15)38-23-16-10(2-3-11(16)13(8-36-23)21(32)33)7-35-22(34)12-4-1-9(20(30)31)5-14(12)26/h1,4-5,8,10-11,15-19,23-29H,2-3,6-7H2,(H,30,31)(H,32,33)/t10-,11?,15-,16?,17-,18+,19-,23+,24+/m1/s1
SMILES: COC1=CC=C(C=C1)N2C(=O)C(=O)N(C2=O)CC(=O)N3CCC[C@H]4[C@@H]3CCCC4
InChI: InChI=1S/C21H25N3O5/c1-29-16-10-8-15(9-11-16)24-20(27)19(26)23(21(24)28)13-18(25)22-12-4-6-14-5-2-3-7-17(14)22/h8-11,14,17H,2-7,12-13H2,1H3/t14-,17-/m0/s1
SMILES: C[C@@H]1CC[C@H]([C@@H]2[C@]1([C@H]([C@@H](C(=C2)C)OC(=O)OCC(F)(F)F)OC(=O)[C@@H]3C[C@@]4([C@H](N3)ON(C5=C4C=CC=C5Cl)C)O)O)C(C)C
InChI: InChI=1S/C30H38ClF3N2O8/c1-14(2)17-10-9-16(4)30(40)19(17)11-15(3)23(42-27(38)41-13-29(32,33)34)24(30)43-25(37)21-12-28(39)18-7-6-8-20(31)22(18)36(5)44-26(28)35-21/h6-8,11,14,16-17,19,21,23-24,26,35,39-40H,9-10,12-13H2,1-5H3/t16-,17+,19-,21+,23-,24+,26-,28-,30-/m1/s1
SMILES: CC1=C(C(=NN1C)C)CN(CC2=CC3=C(C=C2)OCO3)C(=O)[C@@H]4C[C@H]4C5=CC=CC=C5
InChI: InChI=1S/C25H27N3O3/c1-16-22(17(2)27(3)26-16)14-28(13-18-9-10-23-24(11-18)31-15-30-23)25(29)21-12-20(21)19-7-5-4-6-8-19/h4-11,20-21H,12-15H2,1-3H3/t20-,21+/m0/s1
SMILES: C[C@]12CCCC(=C)[C@@H]1C[C@H]3[C@@H](C2)OC(=O)[C@H]3C[NH+]4CCN(CC4)C5=CC=CC=C5F
InChI: InChI=1S/C25H33FN2O2/c1-17-6-5-9-25(2)15-23-18(14-20(17)25)19(24(29)30-23)16-27-10-12-28(13-11-27)22-8-4-3-7-21(22)26/h3-4,7-8,18-20,23H,1,5-6,9-16H2,2H3/p+1/t18-,19+,20+,23-,25-/m1/s1
SMILES: COC1=CC=C(C=C1)C(=O)N[C@H]2[C@H]3O[C@@H](CC(=O)O3)[C@@H](NC(=O)CNC2=O)CC4=CC=C(C=C4)O
InChI: InChI=1S/C24H25N3O8/c1-33-16-8-4-14(5-9-16)22(31)27-21-23(32)25-12-19(29)26-17(10-13-2-6-15(28)7-3-13)18-11-20(30)35-24(21)34-18/h2-9,17-18,21,24,28H,10-12H2,1H3,(H,25,32)(H,26,29)(H,27,31)/t17-,18-,21+,24-/m0/s1
SMILES: CCOC(=O)[C@@H]1[C@H](C(=C(C[C@@]1(C)O)NC2=CC=CC=C2)C(=O)OCC)C3=CC=C(C=C3)Cl
InChI: InChI=1S/C25H28ClNO5/c1-4-31-23(28)21-19(27-18-9-7-6-8-10-18)15-25(3,30)22(24(29)32-5-2)20(21)16-11-13-17(26)14-12-16/h6-14,20,22,27,30H,4-5,15H2,1-3H3/t20-,22-,25+/m0/s1
SMILES: C[C@H]1[C@@H]2[C@H]([C@H](CC[C@]2(CC3=C1N=C(S3)NC4=C(C=CC(=C4)OC)OC)C)[C@H](C)C(=O)N5CCSCC5)O
InChI: InChI=1S/C28H39N3O4S2/c1-16(26(33)31-10-12-36-13-11-31)19-8-9-28(3)15-22-24(17(2)23(28)25(19)32)30-27(37-22)29-20-14-18(34-4)6-7-21(20)35-5/h6-7,14,16-17,19,23,25,32H,8-13,15H2,1-5H3,(H,29,30)/t16-,17-,19+,23+,25-,28-/m0/s1
SMILES: CO[C@@H]1[C@@H]([C@@H]([C@H](O1)COCC2=CC=C(C=C2)Cl)OCC3=CC=C(C=C3)Cl)O
InChI: InChI=1S/C20H22Cl2O5/c1-24-20-18(23)19(26-11-14-4-8-16(22)9-5-14)17(27-20)12-25-10-13-2-6-15(21)7-3-13/h2-9,17-20,23H,10-12H2,1H3/t17-,18-,19-,20+/m1/s1
SMILES: C[C@H]([C@@H]1CC[C@H]([C@H](O1)O[C@@H]2[C@H](C[C@H]([C@@H]([C@H]2O)O[C@@H]3[C@@H]([C@H]([C@@](CO3)(C)O)N)O)N)N)N)N
InChI: InChI=1S/C19H39N5O7/c1-7(20)11-4-3-8(21)17(29-11)30-14-9(22)5-10(23)15(12(14)25)31-18-13(26)16(24)19(2,27)6-28-18/h7-18,25-27H,3-6,20-24H2,1-2H3/t7-,8-,9+,10-,11+,12+,13-,14-,15+,16-,17-,18-,19+/m1/s1
SMILES: COC1=C(C=CC(=C1)[C@@H]2[C@@H]3CCCC[C@]3(CC[NH+]2C/C=C/C4=CC=CC=C4)O)O
InChI: InChI=1S/C25H31NO3/c1-29-23-18-20(12-13-22(23)27)24-21-11-5-6-14-25(21,28)15-17-26(24)16-7-10-19-8-3-2-4-9-19/h2-4,7-10,12-13,18,21,24,27-28H,5-6,11,14-17H2,1H3/p+1/b10-7+/t21-,24+,25+/m0/s1
SMILES: CCC[C@H](C)C(=O)N1[C@@H]2C[C@H]3CC[C@@]2(C3(C)C)CS1(=O)=O
InChI: InChI=1S/C16H27NO3S/c1-5-6-11(2)14(18)17-13-9-12-7-8-16(13,15(12,3)4)10-21(17,19)20/h11-13H,5-10H2,1-4H3/t11-,12+,13+,16+/m0/s1
SMILES: CCOC(=O)C1=C(SC(=C1C2=CC(=C(C=C2)C)C)C)NC(=O)[C@H]3CCCC[C@@H]3C(=O)[O-]
InChI: InChI=1S/C24H29NO5S/c1-5-30-24(29)20-19(16-11-10-13(2)14(3)12-16)15(4)31-22(20)25-21(26)17-8-6-7-9-18(17)23(27)28/h10-12,17-18H,5-9H2,1-4H3,(H,25,26)(H,27,28)/p-1/t17-,18-/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)NC(=O)C4=CC=CC=C4)CN(CC=C)C5CCCC5
InChI: InChI=1S/C34H40N2O4/c1-3-21-36(30-11-7-8-12-30)22-31-24(2)32(26-15-13-25(23-37)14-16-26)40-34(39-31)28-17-19-29(20-18-28)35-33(38)27-9-5-4-6-10-27/h3-6,9-10,13-20,24,30-32,34,37H,1,7-8,11-12,21-23H2,2H3,(H,35,38)/t24-,31+,32+,34+/m0/s1
SMILES: C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2[C@H](C[C@]4([C@H]3CC[C@@]4(C(=O)COS(=O)(=O)O)O)C)O
InChI: InChI=1S/C21H30O8S/c1-19-7-5-13(22)9-12(19)3-4-14-15-6-8-21(25,17(24)11-29-30(26,27)28)20(15,2)10-16(23)18(14)19/h9,14-16,18,23,25H,3-8,10-11H2,1-2H3,(H,26,27,28)/t14-,15-,16-,18+,19-,20-,21-/m0/s1
SMILES: CC(=O)N[C@@H]1[C@H]([C@@H]2[C@@H](CO[C@@H](O2)C3=CC=CC=C3)O[C@@H]1O)O
InChI: InChI=1S/C15H19NO6/c1-8(17)16-11-12(18)13-10(21-14(11)19)7-20-15(22-13)9-5-3-2-4-6-9/h2-6,10-15,18-19H,7H2,1H3,(H,16,17)/t10-,11-,12-,13+,14+,15+/m1/s1
SMILES: C[C@@]1([C@@H]2[C@@H]([C@@H]([NH2+]1)C3=C(C=C(C=C3)O)O)C(=O)N(C2=O)CC4=CC=CC=C4)C(=O)[O-]
InChI: InChI=1S/C21H20N2O6/c1-21(20(28)29)16-15(17(22-21)13-8-7-12(24)9-14(13)25)18(26)23(19(16)27)10-11-5-3-2-4-6-11/h2-9,15-17,22,24-25H,10H2,1H3,(H,28,29)/t15-,16+,17-,21+/m0/s1
SMILES: COC1=CC=C(C=C1)N2[C@@H]([C@]3(C2=O)CCCO3)C4=CN=CC=C4
InChI: InChI=1S/C18H18N2O3/c1-22-15-7-5-14(6-8-15)20-16(13-4-2-10-19-12-13)18(17(20)21)9-3-11-23-18/h2,4-8,10,12,16H,3,9,11H2,1H3/t16-,18+/m1/s1
SMILES: C1CC[C@@H]2[C@@H](C1)CCCN2C(=O)COC3=C(C=C(C=C3)[N+](=O)[O-])C=O
InChI: InChI=1S/C18H22N2O5/c21-11-14-10-15(20(23)24)7-8-17(14)25-12-18(22)19-9-3-5-13-4-1-2-6-16(13)19/h7-8,10-11,13,16H,1-6,9,12H2/t13-,16+/m0/s1
SMILES: C[C@@H]1CCCC[C@H]1NC(=O)COC2=CC3=C(C=CC(=C3)OC)C=C2
InChI: InChI=1S/C20H25NO3/c1-14-5-3-4-6-19(14)21-20(22)13-24-18-10-8-15-7-9-17(23-2)11-16(15)12-18/h7-12,14,19H,3-6,13H2,1-2H3,(H,21,22)/t14-,19-/m1/s1
SMILES: CC1(O[C@H]2[C@H]3C=C[C@@H]([C@@H]2O1)C(=C3C(=O)O)C(=O)OC)C
InChI: InChI=1S/C14H16O6/c1-14(2)19-10-6-4-5-7(11(10)20-14)9(13(17)18-3)8(6)12(15)16/h4-7,10-11H,1-3H3,(H,15,16)/t6-,7+,10-,11-/m0/s1
SMILES: C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=C(OC3=CC(=C(C(=C3C2=O)O)OC)O[C@H]4[C@@H]([C@@H]([C@H]([C@@H](O4)C)O)O)OC(=O)C)C5=CC(=C(C=C5)O)O)O)O)O
InChI: InChI=1S/C30H34O17/c1-9-18(34)22(38)24(40)29(42-9)47-27-21(37)17-15(45-25(27)12-5-6-13(32)14(33)7-12)8-16(26(41-4)20(17)36)46-30-28(44-11(3)31)23(39)19(35)10(2)43-30/h5-10,18-19,22-24,28-30,32-36,38-40H,1-4H3/t9-,10-,18-,19-,22+,23+,24+,28+,29-,30-/m0/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)O)C)O[C@H]2[C@@H]([C@H](C[C@H](O2)C)N(C)C)O)CC=O)C)\C)C
InChI: InChI=1S/C31H51NO8/c1-9-27-20(4)14-18(2)10-11-25(34)19(3)15-23(12-13-33)30(22(6)26(35)17-28(36)39-27)40-31-29(37)24(32(7)8)16-21(5)38-31/h10-11,13-14,19-24,26-27,29-31,35,37H,9,12,15-17H2,1-8H3/b11-10+,18-14+/t19-,20+,21-,22+,23+,24+,26-,27-,29-,30-,31+/m1/s1
SMILES: CC[C@@H]1C[NH+]2CCC3=CC(=C(C=C3[C@@H]2C[C@@H]1C[C@H]4C5=CC(=C(C=C5CC[NH2+]4)OC)OC)OC)OC
InChI: InChI=1S/C29H40N2O4/c1-6-18-17-31-10-8-20-14-27(33-3)29(35-5)16-23(20)25(31)12-21(18)11-24-22-15-28(34-4)26(32-2)13-19(22)7-9-30-24/h13-16,18,21,24-25,30H,6-12,17H2,1-5H3/p+2/t18-,21+,24+,25+/m1/s1