EdisonScientific/glyph-datasets huggingface dataset:
SMILES: C1CC[C@H]([C@H](C1)C(=O)NNC(=O)COC2=CC=C(C=C2)[N+](=O)[O-])C(=O)[O-]
InChI: InChI=1S/C16H19N3O7/c20-14(9-26-11-7-5-10(6-8-11)19(24)25)17-18-15(21)12-3-1-2-4-13(12)16(22)23/h5-8,12-13H,1-4,9H2,(H,17,20)(H,18,21)(H,22,23)/p-1/t12-,13+/m0/s1
SMILES: CCOC(=O)C1=CC2[C@H]3[C@H](C1[C@@H]4[C@@H]2C(=O)N(C4=O)C5=CC=C(C=C5)Br)C(=O)N(C3=O)C6=CC=C(C=C6)Br
InChI: InChI=1S/C27H20Br2N2O6/c1-2-37-27(36)17-11-16-19-21(25(34)30(23(19)32)14-7-3-12(28)4-8-14)18(17)22-20(16)24(33)31(26(22)35)15-9-5-13(29)6-10-15/h3-11,16,18-22H,2H2,1H3/t16?,18?,19-,20+,21-,22+
SMILES: C1[C@@H]([C@H](O[C@H]1N2C=C(C(=NC2=O)N)CO)COP(=O)(O)O)O
InChI: InChI=1S/C10H16N3O8P/c11-9-5(3-14)2-13(10(16)12-9)8-1-6(15)7(21-8)4-20-22(17,18)19/h2,6-8,14-15H,1,3-4H2,(H2,11,12,16)(H2,17,18,19)/t6-,7+,8+/m0/s1
SMILES: CC1=C2C[C@H]3[C@@H](C[C@]2(CCC1)C)OC(=O)[C@@H]3C[NH+]4CCN(CC4)C5=CC(=CC=C5)Cl
InChI: InChI=1S/C25H33ClN2O2/c1-17-5-4-8-25(2)15-23-20(14-22(17)25)21(24(29)30-23)16-27-9-11-28(12-10-27)19-7-3-6-18(26)13-19/h3,6-7,13,20-21,23H,4-5,8-12,14-16H2,1-2H3/p+1/t20-,21-,23-,25-/m1/s1
SMILES: C[C@@H]\1C[C@@H]([C@@H]2[C@H](C[C@H]([C@@](O2)(C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@@H]([C@@H]([C@H](CC(=O)[C@@H](/C=C1\C)C)O)C)/C(=C/[C@H]4CC[C@H]([C@@H](C4)OC)O)/C)O)C)OC)OC
InChI: InChI=1S/C41H65NO12/c1-22-16-24(3)31(44)21-32(45)27(6)36(25(4)17-28-13-14-30(43)33(20-28)50-7)53-40(48)29-12-10-11-15-42(29)39(47)38(46)41(49)26(5)19-35(52-9)37(54-41)34(51-8)18-23(22)2/h16-17,23-24,26-30,32-37,43,45,49H,10-15,18-21H2,1-9H3/b22-16+,25-17+/t23-,24-,26-,27-,28-,29+,30-,32+,33-,34+,35+,36-,37-,41-/m1/s1
SMILES: CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)CO)OC(=O)CCl
InChI: InChI=1S/C12H15ClN2O6/c1-6-4-15(12(19)14-11(6)18)9-2-7(8(5-16)20-9)21-10(17)3-13/h4,7-9,16H,2-3,5H2,1H3,(H,14,18,19)/t7-,8+,9+/m0/s1
SMILES: CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)CO[Si](C)(C)C(C)(C)C)C#N
InChI: InChI=1S/C17H27N3O4Si/c1-11-9-20(16(22)19-15(11)21)14-7-12(8-18)13(24-14)10-23-25(5,6)17(2,3)4/h9,12-14H,7,10H2,1-6H3,(H,19,21,22)/t12-,13-,14-/m1/s1
SMILES: C1=CC=C(C=C1)COC[C@@H]2[C@H]([C@@H]([C@H]([C@H](O2)NC(=S)NCCCCO)OCC3=CC=CC=C3)OCC4=CC=CC=C4)OCC5=CC=CC=C5
InChI: InChI=1S/C39H46N2O6S/c42-24-14-13-23-40-39(48)41-38-37(46-28-33-21-11-4-12-22-33)36(45-27-32-19-9-3-10-20-32)35(44-26-31-17-7-2-8-18-31)34(47-38)29-43-25-30-15-5-1-6-16-30/h1-12,15-22,34-38,42H,13-14,23-29H2,(H2,40,41,48)/t34-,35-,36+,37-,38+/m1/s1
SMILES: C[C@H]1CCC[C@H]([C@@H]1C)NC(=O)COC(=O)CCC2=C(N3C(=NC(=N3)N)N=C2C)C
InChI: InChI=1S/C20H30N6O3/c1-11-6-5-7-16(12(11)2)23-17(27)10-29-18(28)9-8-15-13(3)22-20-24-19(21)25-26(20)14(15)4/h11-12,16H,5-10H2,1-4H3,(H2,21,25)(H,23,27)/t11-,12+,16+/m0/s1
SMILES: CCCC(=O)N(CC1=CC=CC=C1F)[C@@H]2C=C([C@H]3[C@@H]([C@H]2O)OC4=C3C=C(C=C4OC)C=O)C(=O)NCCO
InChI: InChI=1S/C28H31FN2O7/c1-3-6-23(34)31(14-17-7-4-5-8-20(17)29)21-13-19(28(36)30-9-10-32)24-18-11-16(15-33)12-22(37-2)26(18)38-27(24)25(21)35/h4-5,7-8,11-13,15,21,24-25,27,32,35H,3,6,9-10,14H2,1-2H3,(H,30,36)/t21-,24+,25+,27+/m1/s1
SMILES: C[C@@H]1[C@H]2C[C@@H]3[C@H](O2)/C=C/C=C\C=C/C(=O)O[C@@H]4C=C[C@H](C/C=C/CC/C=C/[C@@H]([C@@H]([C@H]5CC(=O)[C@@H]([C@H](O5)C/C=C/[C@@H]1O3)C)O)O)O[C@H]4/C(=C/[C@H](C)CCCCC(=O)O)/C
InChI: InChI=1S/C47H64O11/c1-30(17-14-15-23-44(50)51)27-31(2)47-40-26-25-34(54-47)18-10-6-5-7-11-19-35(48)46(53)43-28-36(49)32(3)37(56-43)21-16-22-38-33(4)41-29-42(55-38)39(57-41)20-12-8-9-13-24-45(52)58-40/h6,8-13,16,19-20,22,24-27,30,32-35,37-43,46-48,53H,5,7,14-15,17-18,21,23,28-29H2,1-4H3,(H,50,51)/b9-8-,10-6+,19-11+,20-12+,22-16+,24-13-,31-27+/t30-,32+,33+,34+,35+,37-,38+,39-,40-,41-,42-,43-,46+,47+/m1/s1
SMILES: C1[C@H]([C@H](CN1C(=O)[C@@H]([C@H](CC2=CC=CC=C2)NC(=O)C3=CC4=C(N3)C=C(S4)Cl)O)O)O
InChI: InChI=1S/C21H22ClN3O5S/c22-18-8-12-17(31-18)7-14(23-12)20(29)24-13(6-11-4-2-1-3-5-11)19(28)21(30)25-9-15(26)16(27)10-25/h1-5,7-8,13,15-16,19,23,26-28H,6,9-10H2,(H,24,29)/t13-,15-,16+,19+/m0/s1
SMILES: C[C@@H](COCCCCCCCCCCC(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)NC(=O)CC[C@H](C(=O)N)NC(=O)[C@H](C)NC(=O)C(C)O[C@@H]1[C@H]([C@@H](O[C@@H]([C@H]1O)CO)O)NC(=O)C
InChI: InChI=1S/C40H58F17N5O11/c1-19(59-25(65)14-13-23(29(58)67)62-30(68)20(2)60-31(69)21(3)72-28-26(61-22(4)64)32(70)73-24(17-63)27(28)66)18-71-16-12-10-8-6-5-7-9-11-15-33(41,42)34(43,44)35(45,46)36(47,48)37(49,50)38(51,52)39(53,54)40(55,56)57/h19-21,23-24,26-28,32,63,66,70H,5-18H2,1-4H3,(H2,58,67)(H,59,65)(H,60,69)(H,61,64)(H,62,68)/t19-,20-,21?,23+,24+,26+,27+,28+,32+/m0/s1
SMILES: C[N+]1=CC=CC(=C1)C(=O)O[C@H]2C[C@@H](O[C@@H]2CO)N3C=C(C(=O)NC3=O)/C=C/I
InChI: InChI=1S/C18H18IN3O6/c1-21-6-2-3-12(8-21)17(25)28-13-7-15(27-14(13)10-23)22-9-11(4-5-19)16(24)20-18(22)26/h2-6,8-9,13-15,23H,7,10H2,1H3/p+1/b5-4+/t13-,14+,15+/m0/s1
SMILES: C1=CC2=C3C(=C1)[C@H]([C@@H](C4=CC=CC(=C43)C=C2)O)O
InChI: InChI=1S/C16H12O2/c17-15-11-5-1-3-9-7-8-10-4-2-6-12(16(15)18)14(10)13(9)11/h1-8,15-18H/t15-,16-/m1/s1
SMILES: CC1=CC(=C(C=C1)N2C(=O)[C@H]3[C@@H](C2=O)C4(C5=CC=CC=C5C3C6=CC=CC=C64)C)Br
InChI: InChI=1S/C26H20BrNO2/c1-14-11-12-20(19(27)13-14)28-24(29)22-21-15-7-3-5-9-17(15)26(2,23(22)25(28)30)18-10-6-4-8-16(18)21/h3-13,21-23H,1-2H3/t21?,22-,23+,26?/m1/s1
SMILES: CC1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)CO[Si](C3=CC=CC=C3)(C4=CC=CC=C4)C(C)(C)C)OC(=S)OC5=CC=CC(=C5)C(C)(C)C)OC
InChI: InChI=1S/C38H46N2O7SSi/c1-25-23-40(35(42)39-33(25)41)34-32(43-8)31(47-36(48)45-27-17-15-16-26(22-27)37(2,3)4)30(46-34)24-44-49(38(5,6)7,28-18-11-9-12-19-28)29-20-13-10-14-21-29/h9-23,30-32,34H,24H2,1-8H3,(H,39,41,42)/t30-,31-,32-,34-/m1/s1
SMILES: CC[C@H]1[C@@H](N(N=C1C2=CC=C(C=C2)OC)C3=CC=CC=C3)C4=CC=CC=C4
InChI: InChI=1S/C24H24N2O/c1-3-22-23(18-14-16-21(27-2)17-15-18)25-26(20-12-8-5-9-13-20)24(22)19-10-6-4-7-11-19/h4-17,22,24H,3H2,1-2H3/t22-,24+/m1/s1
SMILES: CCCCCCCCO[C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)COCC(CO)(CO)COS(=O)(=O)O)O)O)NC(=O)C
InChI: InChI=1S/C21H41NO12S/c1-3-4-5-6-7-8-9-32-20-17(22-15(2)25)19(27)18(26)16(34-20)10-31-13-21(11-23,12-24)14-33-35(28,29)30/h16-20,23-24,26-27H,3-14H2,1-2H3,(H,22,25)(H,28,29,30)/t16-,17-,18-,19-,20+/m1/s1
SMILES: CC(C)(C)[C@H]1C(=O)O[C@@H](C/C=C/C(=O)N[C@@H](C(=O)NCCC(=O)O1)CC2=CC=C(C=C2)OC)C[C@@H]3[C@@H](O3)C4=CC=CC=C4
InChI: InChI=1S/C33H40N2O8/c1-33(2,3)30-32(39)41-24(20-26-29(42-26)22-9-6-5-7-10-22)11-8-12-27(36)35-25(31(38)34-18-17-28(37)43-30)19-21-13-15-23(40-4)16-14-21/h5-10,12-16,24-26,29-30H,11,17-20H2,1-4H3,(H,34,38)(H,35,36)/b12-8+/t24-,25+,26+,29-,30+/m0/s1
SMILES: COC1=CC=C(C=C1)S(=O)(=O)NC[C@H]2C[C@@H]3CC[NH+]2C[C@@H]3C#C
InChI: InChI=1S/C17H22N2O3S/c1-3-13-12-19-9-8-14(13)10-15(19)11-18-23(20,21)17-6-4-16(22-2)5-7-17/h1,4-7,13-15,18H,8-12H2,2H3/p+1/t13-,14-,15+/m0/s1
SMILES: C[C@H]1C[C@H]([C@H]2C(=C1)C=C[C@@]([C@]2(C)C=O)(C)O[Si](C)(C)C(C)(C)C)O
InChI: InChI=1S/C20H34O3Si/c1-14-11-15-9-10-20(6,23-24(7,8)18(2,3)4)19(5,13-21)17(15)16(22)12-14/h9-11,13-14,16-17,22H,12H2,1-8H3/t14-,16-,17-,19-,20-/m1/s1
SMILES: CCNC(=O)OC1=CC2=C(C=C1)O[C@@]3([C@H](CC(=NOC(C)(C)C)C4=C[C@@H]([C@H]([C@H]2[C@@H]43)CCCCO)CCCCO)N(C)C(=O)OCC)OCC=C
InChI: InChI=1S/C38H57N3O9/c1-8-21-47-38-32(41(7)36(45)46-10-3)24-30(40-50-37(4,5)6)28-22-25(15-11-13-19-42)27(16-12-14-20-43)33(34(28)38)29-23-26(17-18-31(29)49-38)48-35(44)39-9-2/h8,17-18,22-23,25,27,32-34,42-43H,1,9-16,19-21,24H2,2-7H3,(H,39,44)/t25-,27+,32-,33+,34+,38+/m0/s1
SMILES: CC1=CC2=C(C=C1)N=C(S2)C3=CC=C(C=C3)N4C(=O)C[C@@H](C4=O)N5CCC[C@@H]6[C@H]5CCCC6
InChI: InChI=1S/C27H29N3O2S/c1-17-8-13-21-24(15-17)33-26(28-21)19-9-11-20(12-10-19)30-25(31)16-23(27(30)32)29-14-4-6-18-5-2-3-7-22(18)29/h8-13,15,18,22-23H,2-7,14,16H2,1H3/t18-,22-,23+/m1/s1
SMILES: CC(C)C1=CC=C(C=C1)C2=NC(=CS2)COC(=O)C[C@@H]3C[C@H]4CC[C@@H]3C4
InChI: InChI=1S/C22H27NO2S/c1-14(2)16-5-7-17(8-6-16)22-23-20(13-26-22)12-25-21(24)11-19-10-15-3-4-18(19)9-15/h5-8,13-15,18-19H,3-4,9-12H2,1-2H3/t15-,18+,19-/m0/s1
SMILES: CC(=O)NCCNC(=O)[C@H]1CN2CC[C@@H]1C[C@@H]2CN3C=C(N=N3)C4=CC=C(C=C4)C5=CC=CC=C5
InChI: InChI=1S/C27H32N6O2/c1-19(34)28-12-13-29-27(35)25-17-32-14-11-23(25)15-24(32)16-33-18-26(30-31-33)22-9-7-21(8-10-22)20-5-3-2-4-6-20/h2-10,18,23-25H,11-17H2,1H3,(H,28,34)(H,29,35)/t23-,24-,25+/m1/s1
SMILES: CCN1C(=O)[C@@H]2[C@H](C1=O)[C@H]3C(=C4[C@@H]2C(=O)NC4=O)C5=CC=CC=C5N3
InChI: InChI=1S/C18H15N3O4/c1-2-21-17(24)12-11-10(15(22)20-16(11)23)9-7-5-3-4-6-8(7)19-14(9)13(12)18(21)25/h3-6,11-14,19H,2H2,1H3,(H,20,22,23)/t11-,12-,13-,14+/m0/s1
SMILES: CC1(O[C@H]2[C@H](O[C@H]([C@@H]([C@H]2O1)N3C(=O)C4=CC=CC=C4C3=O)O)C[C@@H]([C@@H]5[C@@H]6[C@H]([C@@H](O5)N7C=CC(=O)N(C7=O)CC8=CC=C(C=C8)OC)OC(O6)(C)C)O[Si](C)(C)C(C)(C)C)C
InChI: InChI=1S/C43H55N3O13Si/c1-41(2,3)60(9,10)59-28(21-27-32-33(56-42(4,5)55-32)30(39(50)53-27)46-36(48)25-13-11-12-14-26(25)37(46)49)31-34-35(58-43(6,7)57-34)38(54-31)44-20-19-29(47)45(40(44)51)22-23-15-17-24(52-8)18-16-23/h11-20,27-28,30-35,38-39,50H,21-22H2,1-10H3/t27-,28+,30-,31-,32+,33-,34-,35-,38-,39-/m1/s1
SMILES: CC1=CC=C(C=C1)S(=O)(=O)N2C[C@@H]3[C@H]([C@@H]2C4=CC=CC=C4)N(OC35CC5)C
InChI: InChI=1S/C21H24N2O3S/c1-15-8-10-17(11-9-15)27(24,25)23-14-18-20(22(2)26-21(18)12-13-21)19(23)16-6-4-3-5-7-16/h3-11,18-20H,12-14H2,1-2H3/t18-,19+,20-/m1/s1
SMILES: C/C(=C/1\[C@H]2[C@H](C2(C)C)CC1=O)/NC3=CC=CC4=CC=CC=C43
InChI: InChI=1S/C20H21NO/c1-12(18-17(22)11-15-19(18)20(15,2)3)21-16-10-6-8-13-7-4-5-9-14(13)16/h4-10,15,19,21H,11H2,1-3H3/b18-12+/t15-,19-/m1/s1
SMILES: C[C@H]1C=CC=CC=CC=CC=CC=CC=C[C@@H](C[C@H]2[C@@H]([C@H](C[C@](O2)(C[C@H](C[C@H]([C@@H](CC[C@H](C[C@H](CC(=O)O[C@H]([C@@H]([C@@H]1O)C)C)O)O)O)O)O)O)O)C(=O)OC)OC3C(C(C(C(O3)C)O)N)O
InChI: InChI=1S/C48H75NO17/c1-28-18-16-14-12-10-8-6-7-9-11-13-15-17-19-35(65-47-45(59)42(49)44(58)31(4)64-47)25-39-41(46(60)62-5)38(55)27-48(61,66-39)26-34(52)23-37(54)36(53)21-20-32(50)22-33(51)24-40(56)63-30(3)29(2)43(28)57/h6-19,28-39,41-45,47,50-55,57-59,61H,20-27,49H2,1-5H3/t28-,29-,30-,31?,32+,33+,34-,35-,36+,37+,38-,39-,41+,42?,43+,44?,45?,47?,48+/m0/s1
SMILES: CC1=C2[C@@]3([C@H]4[C@](C1=O)(O4)[C@H](C(=O)OC[C@@H](C5=CC6=C([C@H]([C@@]7([C@@]6(O3)[C@@H](C[C@H]7O)O)O2)O)C(=C5)Cl)O)OC)O
InChI: InChI=1S/C24H23ClO12/c1-7-15(29)21-18(33-2)19(31)34-6-11(26)8-3-9-14(10(25)4-8)16(30)23-13(28)5-12(27)22(9,23)37-24(32,17(7)35-23)20(21)36-21/h3-4,11-13,16,18,20,26-28,30,32H,5-6H2,1-2H3/t11-,12+,13+,16+,18-,20+,21+,22-,23-,24+/m0/s1
SMILES: CCC[C@]1([C@]2([C@@]1(C(N=C2N)(OC)OC)C#N)C#N)C3=CC=CC=C3
InChI: InChI=1S/C18H20N4O2/c1-4-10-15(13-8-6-5-7-9-13)16(11-19)14(21)22-18(23-2,24-3)17(15,16)12-20/h5-9H,4,10H2,1-3H3,(H2,21,22)/t15-,16+,17-/m1/s1
SMILES: COC1=CC(=C2CC[C@@]34[C@H]5CC(=O)C[C@]3(C2=C1OC)CCN4N=N5)Cl
InChI: InChI=1S/C18H20ClN3O3/c1-24-13-8-12(19)11-3-4-18-14-7-10(23)9-17(18,15(11)16(13)25-2)5-6-22(18)21-20-14/h8,14H,3-7,9H2,1-2H3/t14-,17+,18-/m1/s1
SMILES: CC1=C(C(=O)[C@@]2([C@H](C1=O)CC=C([C@@H]2C3=CC(=C(C(=C3)Cl)O)OC)C=C)C)C
InChI: InChI=1S/C22H23ClO4/c1-6-13-7-8-15-19(24)11(2)12(3)21(26)22(15,4)18(13)14-9-16(23)20(25)17(10-14)27-5/h6-7,9-10,15,18,25H,1,8H2,2-5H3/t15-,18+,22+/m0/s1
SMILES: C[C@H]1CCCC[C@@H]1NC(=O)COC(=O)C2=C(C=CC(=C2)[N+](=O)[O-])N3CCCC3
InChI: InChI=1S/C20H27N3O5/c1-14-6-2-3-7-17(14)21-19(24)13-28-20(25)16-12-15(23(26)27)8-9-18(16)22-10-4-5-11-22/h8-9,12,14,17H,2-7,10-11,13H2,1H3,(H,21,24)/t14-,17-/m0/s1
SMILES: C1C[C@@]23CC[C@@H](N(C2=O)C4=CC=CC=C4)N5[C@@]3(C1)OC6=CC=CC=C65
InChI: InChI=1S/C21H20N2O2/c24-19-20-12-6-13-21(20)23(16-9-4-5-10-17(16)25-21)18(11-14-20)22(19)15-7-2-1-3-8-15/h1-5,7-10,18H,6,11-14H2/t18-,20+,21-/m0/s1
SMILES: C1=CC(=C[N+](=C1)[C@H]2[C@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)N4C=NC5=C(N=CN=C54)N)O)O)O)N)C(=O)N
InChI: InChI=1S/C21H28N8O13P2/c22-12-14(30)10(40-20(12)28-3-1-2-9(4-28)18(24)33)5-38-43(34,35)42-44(36,37)39-6-11-15(31)16(32)21(41-11)29-8-27-13-17(23)25-7-26-19(13)29/h1-4,7-8,10-12,14-16,20-21,30-32H,5-6,22H2,(H5-,23,24,25,26,33,34,35,36,37)/p+1/t10-,11-,12+,14-,15-,16-,20-,21-/m1/s1
SMILES: C1CN(C1)C(=O)OCC2=CS[C@@H]3[C@@H](C(=O)N3C2C(=O)OC(C4=CC=CC=C4)C5=CC=CC=C5)NC=O
InChI: InChI=1S/C26H25N3O6S/c30-16-27-20-23(31)29-21(19(15-36-24(20)29)14-34-26(33)28-12-7-13-28)25(32)35-22(17-8-3-1-4-9-17)18-10-5-2-6-11-18/h1-6,8-11,15-16,20-22,24H,7,12-14H2,(H,27,30)/t20-,21?,24-/m1/s1
SMILES: CC(=O)O[C@H]1[C@@H]2C[C@@](C[C@@H]2[C@@](CC3=C1COC3=O)(C)O)(C)COC(=O)[C@@H]([C@H](C4=CC=CC=C4)NC(=O)C5=CC=CC=C5)O
InChI: InChI=1S/C33H37NO9/c1-19(35)43-28-23-14-32(2,16-25(23)33(3,40)15-22-24(28)17-41-30(22)38)18-42-31(39)27(36)26(20-10-6-4-7-11-20)34-29(37)21-12-8-5-9-13-21/h4-13,23,25-28,36,40H,14-18H2,1-3H3,(H,34,37)/t23-,25+,26+,27-,28+,32-,33+/m1/s1
SMILES: CC(C)(C)C1=CC=C(C=C1)OC(=O)CN2C(=O)[C@H]3[C@@H]4C=C[C@H]([C@H]3C2=O)[C@@H]5[C@H]4C5
InChI: InChI=1S/C23H25NO4/c1-23(2,3)12-4-6-13(7-5-12)28-18(25)11-24-21(26)19-14-8-9-15(17-10-16(14)17)20(19)22(24)27/h4-9,14-17,19-20H,10-11H2,1-3H3/t14-,15+,16+,17-,19+,20-
SMILES: CCOC(=O)[C@@H]1[C@@H]2CC=C[C@@H]2C3=C(N1C(=O)C)C=CC(=C3)OC
InChI: InChI=1S/C18H21NO4/c1-4-23-18(21)17-14-7-5-6-13(14)15-10-12(22-3)8-9-16(15)19(17)11(2)20/h5-6,8-10,13-14,17H,4,7H2,1-3H3/t13-,14+,17-/m0/s1
SMILES: C[C@]1([C@@H]([C@H](C2=C(O1)C=CC(=C2)[N+](=O)[O-])N(CC3=NC=CN3)C4=CC=C(C=C4)Cl)O)C(OC)OC
InChI: InChI=1S/C23H25ClN4O6/c1-23(22(32-2)33-3)21(29)20(17-12-16(28(30)31)8-9-18(17)34-23)27(13-19-25-10-11-26-19)15-6-4-14(24)5-7-15/h4-12,20-22,29H,13H2,1-3H3,(H,25,26)/t20-,21+,23-/m0/s1
SMILES: C[C@@H]1CCCC[C@@]12C(=O)N(C(=O)N2)CC3=CC(=O)N4C=CSC4=N3
InChI: InChI=1S/C16H18N4O3S/c1-10-4-2-3-5-16(10)13(22)20(14(23)18-16)9-11-8-12(21)19-6-7-24-15(19)17-11/h6-8,10H,2-5,9H2,1H3,(H,18,23)/t10-,16+/m1/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)C5=C(C(=C(C(=C5F)F)F)F)F)CSC6=NN=CN6C
InChI: InChI=1S/C36H31F5N4O4S/c1-19-26(17-50-36-44-43-18-45(36)2)48-35(49-33(19)22-9-7-20(16-46)8-10-22)23-13-11-21(12-14-23)25-6-4-3-5-24(25)15-42-34(47)27-28(37)30(39)32(41)31(40)29(27)38/h3-14,18-19,26,33,35,46H,15-17H2,1-2H3,(H,42,47)/t19-,26+,33+,35+/m1/s1
SMILES: C[C@@H]1CCCC[N@+]1(C)CC#CC(C2=CC=CC=C2)(C3=CC=CC=C3)O
InChI: InChI=1S/C23H28NO/c1-20-12-9-10-18-24(20,2)19-11-17-23(25,21-13-5-3-6-14-21)22-15-7-4-8-16-22/h3-8,13-16,20,25H,9-10,12,18-19H2,1-2H3/q+1/t20-,24-/m1/s1
SMILES: C[C@@H]([C@H]1CC[C@@]2([C@@]1(CCC3=C2CCC4[C@@]3(CC[C@@H](C4(C)C)O)C)C)C)[C@@H]5C[C@@H]([C@H](O5)O)C(C)C
InChI: InChI=1S/C31H52O3/c1-18(2)20-17-24(34-27(20)33)19(3)21-11-15-31(8)23-9-10-25-28(4,5)26(32)13-14-29(25,6)22(23)12-16-30(21,31)7/h18-21,24-27,32-33H,9-17H2,1-8H3/t19-,20+,21+,24-,25?,26-,27-,29+,30+,31-/m0/s1
SMILES: C[C@@]12[C@@H]([C@@H](C3=CC=CC=C3O1)NC(=S)N2C)C(=O)NC4=CC=CC=C4
InChI: InChI=1S/C19H19N3O2S/c1-19-15(17(23)20-12-8-4-3-5-9-12)16(21-18(25)22(19)2)13-10-6-7-11-14(13)24-19/h3-11,15-16H,1-2H3,(H,20,23)(H,21,25)/t15-,16+,19-/m0/s1
SMILES: C[C@@H]1CCC[C@@H]([C@H]1C)NC(=O)CN2N=C(N=N2)C3=CC=C(C=C3)Cl
InChI: InChI=1S/C17H22ClN5O/c1-11-4-3-5-15(12(11)2)19-16(24)10-23-21-17(20-22-23)13-6-8-14(18)9-7-13/h6-9,11-12,15H,3-5,10H2,1-2H3,(H,19,24)/t11-,12+,15+/m1/s1
SMILES: C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2C(=O)NCCO)CC[C@@H]4[C@@]3(C=CC(=O)N4C)C
InChI: InChI=1S/C22H34N2O3/c1-21-10-8-16-14(15(21)5-6-17(21)20(27)23-12-13-25)4-7-18-22(16,2)11-9-19(26)24(18)3/h9,11,14-18,25H,4-8,10,12-13H2,1-3H3,(H,23,27)/t14-,15-,16-,17+,18+,21-,22+/m0/s1
SMILES: CC1(O[C@H]2[C@H]3[C@@H](CO[C@]2(O1)COC(=O)N)OS(=O)(=O)O3)C
InChI: InChI=1S/C10H15NO9S/c1-9(2)17-7-6-5(18-21(13,14)19-6)3-16-10(7,20-9)4-15-8(11)12/h5-7H,3-4H2,1-2H3,(H2,11,12)/t5-,6-,7+,10+/m1/s1
SMILES: C1CCN(C1)/[N+](=N/O[C@@H]2[C@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)/[O-]
InChI: InChI=1S/C10H19N3O7/c14-5-6-7(15)8(16)9(17)10(19-6)20-11-13(18)12-3-1-2-4-12/h6-10,14-17H,1-5H2/b13-11-/t6-,7-,8+,9+,10-/m1/s1
SMILES: C([C@@H]1[C@H]([C@H]([C@@H](O1)N2C(=NC(=NC2=O)N)CCl)O)O)O
InChI: InChI=1S/C9H13ClN4O5/c10-1-4-12-8(11)13-9(18)14(4)7-6(17)5(16)3(2-15)19-7/h3,5-7,15-17H,1-2H2,(H2,11,13,18)/t3-,5-,6-,7-/m1/s1
SMILES: CC1=CN(C(=O)N(C1=O)C(=O)OC(C)(C)C)[C@H]2[C@@H]([C@]([C@H](O2)COCC3=CC=CC=C3)(C#N)N(C)S(=O)(=O)C)O[Si](C)(C)C(C)(C)C
InChI: InChI=1S/C31H46N4O9SSi/c1-21-17-34(27(37)35(25(21)36)28(38)43-29(2,3)4)26-24(44-46(10,11)30(5,6)7)31(20-32,33(8)45(9,39)40)23(42-26)19-41-18-22-15-13-12-14-16-22/h12-17,23-24,26H,18-19H2,1-11H3/t23-,24+,26-,31-/m1/s1
SMILES: C[C@H]1[C@H]2[C@H](N(CC2=CC1=O)S(=O)(=O)C3=CC=C(C=C3)C)C
InChI: InChI=1S/C16H19NO3S/c1-10-4-6-14(7-5-10)21(19,20)17-9-13-8-15(18)11(2)16(13)12(17)3/h4-8,11-12,16H,9H2,1-3H3/t11-,12-,16+/m1/s1
SMILES: CC1=CC(=C(C(=C1)C)C2=NO[C@]3([C@@H]2[C@H]4C(=O)C[C@@H]3O4)OC)C
InChI: InChI=1S/C17H19NO4/c1-8-5-9(2)13(10(3)6-8)15-14-16-11(19)7-12(21-16)17(14,20-4)22-18-15/h5-6,12,14,16H,7H2,1-4H3/t12-,14-,16+,17+/m0/s1
SMILES: [H][C@@]([2H])([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)OC)NC(=O)C)OCC2=CC=CC=C2)OCC3=CC=CC=C3)O
InChI: InChI=1S/C23H29NO6/c1-16(26)24-20-22(29-15-18-11-7-4-8-12-18)21(19(13-25)30-23(20)27-2)28-14-17-9-5-3-6-10-17/h3-12,19-23,25H,13-15H2,1-2H3,(H,24,26)/t19-,20-,21-,22-,23-/m1/s1/i13D/t13-,19-,20-,21-,22-,23-
SMILES: CC(C)OC(=O)[C@H]1[C@@H]2[C@H]([C@H](O1)CNC(=O)[C@H]3[C@@H]4[C@H]([C@H](O3)CN)OC(O4)(C)C)OC(O2)(C)C
InChI: InChI=1S/C21H34N2O9/c1-9(2)26-19(25)17-15-13(30-21(5,6)32-15)11(28-17)8-23-18(24)16-14-12(10(7-22)27-16)29-20(3,4)31-14/h9-17H,7-8,22H2,1-6H3,(H,23,24)/t10-,11-,12+,13+,14+,15+,16-,17-/m1/s1
SMILES: C[C@@H]1[C@@H](N([C@H]2[C@@H]1OC(OC2)(C)C)S(=O)(=O)C3=CC=CC=C3)CC(=O)OC
InChI: InChI=1S/C18H25NO6S/c1-12-14(10-16(20)23-4)19(15-11-24-18(2,3)25-17(12)15)26(21,22)13-8-6-5-7-9-13/h5-9,12,14-15,17H,10-11H2,1-4H3/t12-,14+,15-,17-/m1/s1
SMILES: C1C=C2[C@@H](C[C@]3(C(=O)N(C(=O)[C@]3([C@H]2C4=C(C(=CC=C4)F)O)Cl)C5=CC=C(C=C5)F)Cl)N6N1C(=O)N(C6=O)C7=CC=CC=C7
InChI: InChI=1S/C30H20Cl2F2N4O5/c31-29-15-22-19(13-14-35-27(42)37(28(43)38(22)35)17-5-2-1-3-6-17)23(20-7-4-8-21(34)24(20)39)30(29,32)26(41)36(25(29)40)18-11-9-16(33)10-12-18/h1-13,22-23,39H,14-15H2/t22-,23-,29-,30+/m1/s1
SMILES: C[C@H]1C[C@H]1C2=CC=C(O2)/C=N\NC(=O)CN3CCCC4=CC=CC=C43
InChI: InChI=1S/C20H23N3O2/c1-14-11-17(14)19-9-8-16(25-19)12-21-22-20(24)13-23-10-4-6-15-5-2-3-7-18(15)23/h2-3,5,7-9,12,14,17H,4,6,10-11,13H2,1H3,(H,22,24)/b21-12-/t14-,17+/m0/s1
SMILES: C[C@@H]1CCCC[C@H]1NC(=O)COC(=O)C2=NN(C(=N2)C3=CC=CC=C3)C4=CC=CC=C4
InChI: InChI=1S/C24H26N4O3/c1-17-10-8-9-15-20(17)25-21(29)16-31-24(30)22-26-23(18-11-4-2-5-12-18)28(27-22)19-13-6-3-7-14-19/h2-7,11-14,17,20H,8-10,15-16H2,1H3,(H,25,29)/t17-,20-/m1/s1
SMILES: CC(C)[C@@H]1CC[C@H]2C(=CC[C@@H]3[C@@]2(CCC[C@@]3(C)C(=O)O)C)[C@H]1OC(=O)C
InChI: InChI=1S/C22H34O4/c1-13(2)15-7-9-17-16(19(15)26-14(3)23)8-10-18-21(17,4)11-6-12-22(18,5)20(24)25/h8,13,15,17-19H,6-7,9-12H2,1-5H3,(H,24,25)/t15-,17-,18+,19-,21+,22+/m0/s1
SMILES: C[N@@+]1(CCC2=CC(=C(C=C2[C@@H]1CC3=CC(=C(C(=C3)OC)OC)OC)OC)OC)CCCOC(=O)C(CC(=O)OCCC[N@+]4(CCC5=CC(=C(C=C5[C@@H]4C6=CC(=C(C(=C6)OC)OC)OC)OC)OC)C)(F)F.[Cl-].[Cl-]
InChI: InChI=1S/C53H70F2N2O14.2ClH/c1-56(19-15-34-26-40(60-3)42(62-5)30-37(34)39(56)23-33-24-44(64-7)50(68-11)45(25-33)65-8)17-13-22-71-52(59)53(54,55)32-48(58)70-21-14-18-57(2)20-16-35-27-41(61-4)43(63-6)31-38(35)49(57)36-28-46(66-9)51(69-12)47(29-36)67-10;;/h24-31,39,49H,13-23,32H2,1-12H3;2*1H/q+2;;/p-2/t39-,49-,56-,57-;;/m0../s1
SMILES: C[C@@H]1CCC[C@@H]([C@H]1C)NC(=O)CSC2=NN=C(N2C3CC3)C4=CC=CC=C4F
InChI: InChI=1S/C21H27FN4OS/c1-13-6-5-9-18(14(13)2)23-19(27)12-28-21-25-24-20(26(21)15-10-11-15)16-7-3-4-8-17(16)22/h3-4,7-8,13-15,18H,5-6,9-12H2,1-2H3,(H,23,27)/t13-,14+,18+/m1/s1
SMILES: CC[Si](CC)(CC)O[C@H]1[C@@H]([C@H]([C@H]2[C@H](O1)CO[C@H](O2)C)OC(=O)COC3=CC=CC=C3)OC(=O)COC4=CC=CC=C4
InChI: InChI=1S/C30H40O10Si/c1-5-41(6-2,7-3)40-30-29(39-26(32)20-35-23-16-12-9-13-17-23)28(27-24(37-30)18-33-21(4)36-27)38-25(31)19-34-22-14-10-8-11-15-22/h8-17,21,24,27-30H,5-7,18-20H2,1-4H3/t21-,24-,27-,28+,29-,30+/m1/s1
SMILES: CCS[C@H]1[C@@H]([C@H]([C@H]2[C@H](O1)CO[C@H](O2)C3=CC=CC=C3)OC(=O)C4=C(C=CC(=C4)COC[C@@H]5[C@H]([C@@H]([C@H]([C@H](O5)OC)OCC6=CC=CC=C6)OCC7=CC=CC=C7)OC(=O)CCC(=O)C)C)OCC8=CC=CC=C8
InChI: InChI=1S/C57H64O14S/c1-5-72-57-53(65-34-41-22-14-8-15-23-41)51(49-46(68-57)36-66-55(71-49)43-24-16-9-17-25-43)70-54(60)44-30-42(28-26-37(44)2)31-62-35-45-48(69-47(59)29-27-38(3)58)50(63-32-39-18-10-6-11-19-39)52(56(61-4)67-45)64-33-40-20-12-7-13-21-40/h6-26,28,30,45-46,48-53,55-57H,5,27,29,31-36H2,1-4H3/t45-,46-,48-,49-,50+,51+,52-,53-,55-,56+,57+/m1/s1
SMILES: CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)SC[C@@H](C(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCN=C(N)N)NC(=O)CN)OC(=O)C)OC(=O)C)OC(=O)C
InChI: InChI=1S/C31H48N8O17S/c1-13(40)52-11-20-24(53-14(2)41)25(54-15(3)42)26(55-16(4)43)30(56-20)57-12-19(29(50)51)39-28(49)18(8-23(46)47)38-22(45)10-36-27(48)17(37-21(44)9-32)6-5-7-35-31(33)34/h17-20,24-26,30H,5-12,32H2,1-4H3,(H,36,48)(H,37,44)(H,38,45)(H,39,49)(H,46,47)(H,50,51)(H4,33,34,35)/t17-,18-,19-,20+,24+,25-,26+,30-/m0/s1
SMILES: C[C@@H]1CC(=O)[C@@H]2[C@H](NC3=CC=CC=C3NC2=C1)C4=CC=CO4
InChI: InChI=1S/C18H18N2O2/c1-11-9-14-17(15(21)10-11)18(16-7-4-8-22-16)20-13-6-3-2-5-12(13)19-14/h2-9,11,17-20H,10H2,1H3/t11-,17+,18+/m0/s1
SMILES: CC1=C(C2=C(C=C1)[C@@]3([C@H]4[C@@H]([C@H]([NH2+]3)CC(=O)N)C(=O)N(C4=O)CC5=CC=C(C=C5)OC)C(=O)N2)C
InChI: InChI=1S/C25H26N4O5/c1-12-4-9-16-21(13(12)2)27-24(33)25(16)20-19(17(28-25)10-18(26)30)22(31)29(23(20)32)11-14-5-7-15(34-3)8-6-14/h4-9,17,19-20,28H,10-11H2,1-3H3,(H2,26,30)(H,27,33)/p+1/t17-,19-,20+,25-/m1/s1
SMILES: COC1=CC=C(C=C1)C(C2=CC=CC=C2)(C3=CC=CC=C3)NC4=C5C(=NC=N4)N(C=N5)[C@H]6[C@H]([C@@H]([C@H](O6)COC(C7=CC=CC=C7)(C8=CC=CC=C8)C9=CC=C(C=C9)OC)NCC1=CC=CC=C1)O
InChI: InChI=1S/C57H52N6O5/c1-65-47-32-28-43(29-33-47)56(41-20-10-4-11-21-41,42-22-12-5-13-23-42)62-53-51-54(60-38-59-53)63(39-61-51)55-52(64)50(58-36-40-18-8-3-9-19-40)49(68-55)37-67-57(44-24-14-6-15-25-44,45-26-16-7-17-27-45)46-30-34-48(66-2)35-31-46/h3-35,38-39,49-50,52,55,58,64H,36-37H2,1-2H3,(H,59,60,62)/t49-,50-,52+,55-/m1/s1
SMILES: CC(=O)OC([C@@]12C=C[C@@](O1)([C@@H]3[C@@H]2C(=O)N(C3=O)C4=CC=CC=C4)C)OC(=O)C
InChI: InChI=1S/C20H19NO7/c1-11(22)26-18(27-12(2)23)20-10-9-19(3,28-20)14-15(20)17(25)21(16(14)24)13-7-5-4-6-8-13/h4-10,14-15,18H,1-3H3/t14-,15-,19-,20+/m1/s1
SMILES: C1C=CC[C@H]2[C@@H]1C(=O)N(C2=O)CCC3=NC(=NO3)C4=CC=C(C=C4)[N+](=O)[O-]
InChI: InChI=1S/C18H16N4O5/c23-17-13-3-1-2-4-14(13)18(24)21(17)10-9-15-19-16(20-27-15)11-5-7-12(8-6-11)22(25)26/h1-2,5-8,13-14H,3-4,9-10H2/t13-,14+
SMILES: CC(=O)[C@H]1[C@H](C[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@@H]4[C@@]3(CC[C@@H](C4)O)C)C)O
InChI: InChI=1S/C21H34O3/c1-12(22)19-18(24)11-17-15-5-4-13-10-14(23)6-8-20(13,2)16(15)7-9-21(17,19)3/h13-19,23-24H,4-11H2,1-3H3/t13-,14-,15+,16-,17-,18-,19-,20-,21-/m0/s1
SMILES: C1=CC=C(C=C1)CSC2=C([C@@H]([C@H](C(=O)N2)C#N)C3=CC=CC=C3Cl)C#N
InChI: InChI=1S/C20H14ClN3OS/c21-17-9-5-4-8-14(17)18-15(10-22)19(25)24-20(16(18)11-23)26-12-13-6-2-1-3-7-13/h1-9,15,18H,12H2,(H,24,25)/t15-,18-/m1/s1
SMILES: CCOC(=O)[C@H]1[C@H]2C=C[C@@]3([C@@H]1C(=O)N([C@H]3CC=C)C4=CC=C(C=C4)Cl)O2
InChI: InChI=1S/C20H20ClNO4/c1-3-5-15-20-11-10-14(26-20)16(19(24)25-4-2)17(20)18(23)22(15)13-8-6-12(21)7-9-13/h3,6-11,14-17H,1,4-5H2,2H3/t14-,15+,16+,17+,20-/m1/s1
SMILES: COC1=C(C(=CC=C1)OC)O[C@@H]2CC[C@H]([C@H]2O)NC(=O)[C@@H]3COC4=CC=CC=C4O3
InChI: InChI=1S/C22H25NO7/c1-26-17-8-5-9-18(27-2)21(17)30-16-11-10-13(20(16)24)23-22(25)19-12-28-14-6-3-4-7-15(14)29-19/h3-9,13,16,19-20,24H,10-12H2,1-2H3,(H,23,25)/t13-,16-,19+,20-/m1/s1
SMILES: C[C@H](C(=O)O)O[C@@H]1[C@H]([C@H](O[C@H]2[C@@H]1O[C@@H](OC2)C3=CC=CC=C3)OCC4=CC=CC=C4)NC(=O)C
InChI: InChI=1S/C25H29NO8/c1-15(23(28)29)32-22-20(26-16(2)27)25(30-13-17-9-5-3-6-10-17)33-19-14-31-24(34-21(19)22)18-11-7-4-8-12-18/h3-12,15,19-22,24-25H,13-14H2,1-2H3,(H,26,27)(H,28,29)/t15-,19-,20-,21+,22-,24-,25+/m1/s1
SMILES: COC1=CC=C(C=C1)CN2C(=O)[C@@]3(C[C@H]([C@H](O3)COCC4=CC=CC=C4)O)NC2=O
InChI: InChI=1S/C22H24N2O6/c1-28-17-9-7-15(8-10-17)12-24-20(26)22(23-21(24)27)11-18(25)19(30-22)14-29-13-16-5-3-2-4-6-16/h2-10,18-19,25H,11-14H2,1H3,(H,23,27)/t18-,19-,22+/m1/s1
SMILES: C[C@H]1CO[C@H](O[C@H]1[C@@H](C)C#C[C@@H](C[C@@H]([C@H](C)[C@H]2[C@H](CO[C@H](O2)C3=CC=C(C=C3)OC)C)O[Si](C)(C)C(C)(C)C)O)C4=CC=C(C=C4)OC
InChI: InChI=1S/C39H58O8Si/c1-25(35-26(2)23-43-37(45-35)29-13-18-32(41-8)19-14-29)12-17-31(40)22-34(47-48(10,11)39(5,6)7)28(4)36-27(3)24-44-38(46-36)30-15-20-33(42-9)21-16-30/h13-16,18-21,25-28,31,34-38,40H,22-24H2,1-11H3/t25-,26-,27-,28-,31-,34-,35-,36+,37+,38+/m0/s1
SMILES: CSCC(=O)N[C@H]1CCN2[C@@H]1C(=O)NC3=C(C2=O)C=C(C=C3)C4=CC=CO4
InChI: InChI=1S/C19H19N3O4S/c1-27-10-16(23)20-14-6-7-22-17(14)18(24)21-13-5-4-11(9-12(13)19(22)25)15-3-2-8-26-15/h2-5,8-9,14,17H,6-7,10H2,1H3,(H,20,23)(H,21,24)/t14-,17-/m0/s1