EdisonScientific/glyph-datasets huggingface dataset:
SMILES: C[C@@H]1CC(=C[C@H]([C@@H]1/C=N\N2C=NC3=C(C2=O)NC4=C3C=C(C=C4)F)C)C
InChI: InChI=1S/C20H21FN4O/c1-11-6-12(2)16(13(3)7-11)9-23-25-10-22-18-15-8-14(21)4-5-17(15)24-19(18)20(25)26/h4-6,8-10,12-13,16,24H,7H2,1-3H3/b23-9-/t12-,13-,16+/m1/s1
SMILES: C1[C@@H]([C@@H]2C=CC(=O)[C@H]1N2CC3=CC(=CC=C3)F)S(=O)(=O)C4=CC=CC=C4
InChI: InChI=1S/C20H18FNO3S/c21-15-6-4-5-14(11-15)13-22-17-9-10-19(23)18(22)12-20(17)26(24,25)16-7-2-1-3-8-16/h1-11,17-18,20H,12-13H2/t17-,18-,20-/m0/s1
SMILES: CC1=CC=C(C=C1)O[C@H]2[C@H]([C@@H]([C@@H]([C@@H](O2)CO)O)O)NC(=O)C
InChI: InChI=1S/C15H21NO6/c1-8-3-5-10(6-4-8)21-15-12(16-9(2)18)14(20)13(19)11(7-17)22-15/h3-6,11-15,17,19-20H,7H2,1-2H3,(H,16,18)/t11-,12-,13+,14-,15+/m0/s1
SMILES: C1=NC(=C2C(=N1)N(C(=O)S2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)N
InChI: InChI=1S/C10H12N4O5S/c11-7-6-8(13-2-12-7)14(10(18)20-6)9-5(17)4(16)3(1-15)19-9/h2-5,9,15-17H,1H2,(H2,11,12,13)/t3-,4-,5-,9-/m1/s1
SMILES: CC(=O)N[C@@H]1[C@H]([C@@H]2[C@@H](COC(O2)(C)C)O[C@H]1OCC3=CC=CC=C3)O
InChI: InChI=1S/C18H25NO6/c1-11(20)19-14-15(21)16-13(10-23-18(2,3)25-16)24-17(14)22-9-12-7-5-4-6-8-12/h4-8,13-17,21H,9-10H2,1-3H3,(H,19,20)/t13-,14-,15-,16+,17-/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=CN=CC=C5)CN6CCCCCCC6
InChI: InChI=1S/C39H45N3O4/c1-28-36(26-42-22-7-3-2-4-8-23-42)45-39(46-37(28)31-15-13-29(27-43)14-16-31)32-19-17-30(18-20-32)35-12-6-5-10-33(35)25-41-38(44)34-11-9-21-40-24-34/h5-6,9-21,24,28,36-37,39,43H,2-4,7-8,22-23,25-27H2,1H3,(H,41,44)/t28-,36+,37+,39+/m0/s1
SMILES: CC1(OC[C@@H](O1)[C@@H]2[C@]([C@@H]3[C@H](O2)OC(O3)(C)C)(C(=O)O)NC(=O)OC)C
InChI: InChI=1S/C15H23NO9/c1-13(2)21-6-7(23-13)8-15(11(17)18,16-12(19)20-5)9-10(22-8)25-14(3,4)24-9/h7-10H,6H2,1-5H3,(H,16,19)(H,17,18)/t7-,8-,9+,10-,15+/m1/s1
SMILES: CC1=C2C(=O)C[C@@]3(CCCC[C@H]3[C@H]4[C@@](C2(C)C)(CC1)OC(O4)(C)C)C
InChI: InChI=1S/C22H34O3/c1-14-10-12-22-18(24-20(4,5)25-22)15-9-7-8-11-21(15,6)13-16(23)17(14)19(22,2)3/h15,18H,7-13H2,1-6H3/t15-,18-,21-,22+/m0/s1
SMILES: C1CC[C@@H]([C@@H](C1)C(=O)NC2=C(C=CC(=C2)Cl)Cl)C(=O)O
InChI: InChI=1S/C14H15Cl2NO3/c15-8-5-6-11(16)12(7-8)17-13(18)9-3-1-2-4-10(9)14(19)20/h5-7,9-10H,1-4H2,(H,17,18)(H,19,20)/t9-,10+/m1/s1
SMILES: COC1=C(C=C(C=C1)NC(=O)COC(=O)CN2C(=O)[C@H]3CCCC[C@@H]3C2=O)Cl
InChI: InChI=1S/C19H21ClN2O6/c1-27-15-7-6-11(8-14(15)20)21-16(23)10-28-17(24)9-22-18(25)12-4-2-3-5-13(12)19(22)26/h6-8,12-13H,2-5,9-10H2,1H3,(H,21,23)/t12-,13-/m0/s1
SMILES: C[C@@H]1CC[C@H]([C@H](C1)OC(=O)C2=CC=C(C=C2)C#N)C(C)C
InChI: InChI=1S/C18H23NO2/c1-12(2)16-9-4-13(3)10-17(16)21-18(20)15-7-5-14(11-19)6-8-15/h5-8,12-13,16-17H,4,9-10H2,1-3H3/t13-,16+,17+/m1/s1
SMILES: CC1=CC=C(C=C1)C2=NN(N=N2)CC(=O)N3[C@@H]4CC[NH+](C[C@@H]4C5=C3C=CC(=C5)C)C
InChI: InChI=1S/C23H26N6O/c1-15-4-7-17(8-5-15)23-24-26-28(25-23)14-22(30)29-20-9-6-16(2)12-18(20)19-13-27(3)11-10-21(19)29/h4-9,12,19,21H,10-11,13-14H2,1-3H3/p+1/t19-,21-/m1/s1
SMILES: CC1=CC=C(C=C1)S(=O)(=O)N[C@@H]2[C@@H](CC3=CC=CC=C23)OC(=O)[C@@H](C4=CC=CC=C4)O
InChI: InChI=1S/C24H23NO5S/c1-16-11-13-19(14-12-16)31(28,29)25-22-20-10-6-5-9-18(20)15-21(22)30-24(27)23(26)17-7-3-2-4-8-17/h2-14,21-23,25-26H,15H2,1H3/t21-,22+,23-/m1/s1
SMILES: CCCC[Sn]CCCC.CC1(O[C@@H]2[C@H]([C@H](O[C@@H]2O1)[C@@H](CO)O)OC)C
InChI: InChI=1S/C10H18O6.2C4H9.Sn/c1-10(2)15-8-7(13-3)6(5(12)4-11)14-9(8)16-10;2*1-3-4-2;/h5-9,11-12H,4H2,1-3H3;2*1,3-4H2,2H3;/t5-,6-,7+,8-,9-;;;/m1.../s1
SMILES: C[C@H]1C[C@@H]2[C@H]([C@H]([C@]3(O2)CC[C@H]4[C@@H]5CC=C6C[C@H](CC[C@@]6([C@H]5CC4=C3C)C)O)C)NC1.CC\1=C(C2=C(/C1=C\C3=CC=C(C=C3)S(=O)(=O)C)C=CC(=C2)F)CC(=O)O
InChI: InChI=1S/C27H41NO2.C20H17FO4S/c1-15-11-24-25(28-14-15)17(3)27(30-24)10-8-20-21-6-5-18-12-19(29)7-9-26(18,4)23(21)13-22(20)16(27)2;1-12-17(9-13-3-6-15(7-4-13)26(2,24)25)16-8-5-14(21)10-19(16)18(12)11-20(22)23/h5,15,17,19-21,23-25,28-29H,6-14H2,1-4H3;3-10H,11H2,1-2H3,(H,22,23)/b;17-9-/t15-,17+,19-,20-,21-,23-,24+,25-,26-,27-;/m0./s1
SMILES: CCOC(=O)C1=CC=C(C=C1)N2C(=O)[C@@H]3[C@H](N(O[C@H]3C2=O)C4=CC=C(C=C4)Cl)C5=CC=CO5
InChI: InChI=1S/C24H19ClN2O6/c1-2-31-24(30)14-5-9-16(10-6-14)26-22(28)19-20(18-4-3-13-32-18)27(33-21(19)23(26)29)17-11-7-15(25)8-12-17/h3-13,19-21H,2H2,1H3/t19-,20-,21-/m1/s1
SMILES: CCC[C@@H]1[C@H]([C@H](CCC[C@@]2([C@@H](O2)C[C@H](NC(=O)C[C@@H](C(C1=O)(C)C)O)/C(=C/C3=CSC(=N3)C)/F)C)C)O
InChI: InChI=1S/C28H43FN2O5S/c1-7-9-19-25(34)16(2)10-8-11-28(6)23(36-28)13-21(20(29)12-18-15-37-17(3)30-18)31-24(33)14-22(32)27(4,5)26(19)35/h12,15-16,19,21-23,25,32,34H,7-11,13-14H2,1-6H3,(H,31,33)/b20-12-/t16-,19+,21-,22-,23-,25-,28+/m0/s1
SMILES: CCC=CC(=O)N(CCC1=CC(=CC=C1)OC)[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/C31H36N2O8/c1-4-5-9-26(36)33(12-10-19-7-6-8-21(14-19)39-2)24-17-23(31(38)32-11-13-34)27-22-15-20(18-35)16-25(40-3)29(22)41-30(27)28(24)37/h5-9,14-18,24,27-28,30,34,37H,4,10-13H2,1-3H3,(H,32,38)/t24-,27+,28+,30+/m1/s1
SMILES: C=CCC1=C(C(=CC=C1)[C@H]2C3=CC[C@H]4[C@@H]([C@@H]3C[C@@H]5[C@]2(C(=O)N(C5=O)NC6=C(C=C(C=N6)C(F)(F)F)Cl)C7=CC=C(C=C7)Cl)C(=O)N(C4=O)CCC8=CC=C(C=C8)O)O
InChI: InChI=1S/C43H35Cl2F3N4O6/c1-2-4-23-5-3-6-30(36(23)54)35-28-15-16-29-34(40(57)51(38(29)55)18-17-22-7-13-27(53)14-8-22)31(28)20-32-39(56)52(41(58)42(32,35)24-9-11-26(44)12-10-24)50-37-33(45)19-25(21-49-37)43(46,47)48/h2-3,5-15,19,21,29,31-32,34-35,53-54H,1,4,16-18,20H2,(H,49,50)/t29-,31+,32-,34-,35+,42+/m0/s1
SMILES: CC1CC(NC(O1)CCOP(=O)(N(C)CCBr)OC[C@@H]2[C@H](C[C@@H](O2)N3C=CC(=O)NC3=O)O)(C)C
InChI: InChI=1S/C21H36BrN4O8P/c1-14-12-21(2,3)24-18(33-14)6-10-31-35(30,25(4)9-7-22)32-13-16-15(27)11-19(34-16)26-8-5-17(28)23-20(26)29/h5,8,14-16,18-19,24,27H,6-7,9-13H2,1-4H3,(H,23,28,29)/t14?,15-,16+,18?,19+,35?/m0/s1
SMILES: COC1=CC(=C(C=C1)OC)[C@H]2[C@@H]3CC=C[C@@H]3C4=C(N2)C=CC(=C4)C(=O)O
InChI: InChI=1S/C21H21NO4/c1-25-13-7-9-19(26-2)17(11-13)20-15-5-3-4-14(15)16-10-12(21(23)24)6-8-18(16)22-20/h3-4,6-11,14-15,20,22H,5H2,1-2H3,(H,23,24)/t14-,15+,20+/m0/s1
SMILES: C[C@H]1CCCC[C@@H]2[C@@H](CC(=O)O1)[C@H](C=CC2=O)O[Si](C)(C)C(C)(C)C
InChI: InChI=1S/C20H34O4Si/c1-14-9-7-8-10-15-16(13-19(22)23-14)18(12-11-17(15)21)24-25(5,6)20(2,3)4/h11-12,14-16,18H,7-10,13H2,1-6H3/t14-,15+,16+,18-/m0/s1
SMILES: CCOC1=NC(=O)N(C=C1)[C@H]2C(=O)[C@H]3[C@H](O2)CO[Si](O[Si](O3)(C(C)C)C(C)C)(C(C)C)C(C)C
InChI: InChI=1S/C23H40N2O7Si2/c1-10-28-19-11-12-25(23(27)24-19)22-20(26)21-18(30-22)13-29-33(14(2)3,15(4)5)32-34(31-21,16(6)7)17(8)9/h11-12,14-18,21-22H,10,13H2,1-9H3/t18-,21-,22-/m1/s1
SMILES: CCCCC/C=C\C[C@@H]1[C@H](C[C@H]([C@@H]1/C=C/C(=O)CCCC(=O)OCC)OC(=O)C)O
InChI: InChI=1S/C24H38O6/c1-4-6-7-8-9-10-13-20-21(23(17-22(20)27)30-18(3)25)16-15-19(26)12-11-14-24(28)29-5-2/h9-10,15-16,20-23,27H,4-8,11-14,17H2,1-3H3/b10-9-,16-15+/t20-,21+,22-,23+/m0/s1
SMILES: C1CC[C@@H]2CN(CC[C@@H]2C1)C(=O)CSC3=NC4=C(C5=CC=CC=C5N4)N=N3
InChI: InChI=1S/C20H23N5OS/c26-17(25-10-9-13-5-1-2-6-14(13)11-25)12-27-20-22-19-18(23-24-20)15-7-3-4-8-16(15)21-19/h3-4,7-8,13-14H,1-2,5-6,9-12H2,(H,21,22,24)/t13-,14+/m0/s1
SMILES: CC1=C2[C@H](C(=O)[C@@]3([C@H](C[C@@H]4[C@](C3[C@@H]([C@@](C2(C)C)(C[C@@H]1OC(=O)[C@@H]([C@H](C5=CC=CC=C5)NC(=O)C6=CC=CC=C6)O)O)OC(=O)C7=CC=CC=C7)(CO4)OC(=O)C)OC)C)OC(=O)C
InChI: InChI=1S/C48H53NO14/c1-26-32(61-44(56)37(52)36(29-17-11-8-12-18-29)49-42(54)30-19-13-9-14-20-30)24-48(57)41(62-43(55)31-21-15-10-16-22-31)39-46(6,40(53)38(60-27(2)50)35(26)45(48,4)5)33(58-7)23-34-47(39,25-59-34)63-28(3)51/h8-22,32-34,36-39,41,52,57H,23-25H2,1-7H3,(H,49,54)/t32-,33-,34+,36-,37+,38+,39?,41-,46+,47-,48+/m0/s1
SMILES: CC1=C(C=C(C=C1)[N+](=O)[O-])N2C(=O)[C@H]3CN[C@@]4([C@@H]3C2=O)C5=CC=CC=C5NC4=O
InChI: InChI=1S/C20H16N4O5/c1-10-6-7-11(24(28)29)8-15(10)23-17(25)12-9-21-20(16(12)18(23)26)13-4-2-3-5-14(13)22-19(20)27/h2-8,12,16,21H,9H2,1H3,(H,22,27)/t12-,16-,20+/m0/s1
SMILES: CCOC(=O)[C@H]1[C@H](C(OC1=O)(C)C)[C@@H](C)C(=O)C2=CC=C(C=C2)OC
InChI: InChI=1S/C19H24O6/c1-6-24-17(21)14-15(19(3,4)25-18(14)22)11(2)16(20)12-7-9-13(23-5)10-8-12/h7-11,14-15H,6H2,1-5H3/t11-,14-,15-/m1/s1
SMILES: C[C@@]12CC[C@@]3(C4=C(CC[C@]3([C@H]1CC(CC2)(C)C)C)[C@]5(CC[C@@H](C([C@@H]5CC4)(C)C)O)C)C
InChI: InChI=1S/C30H50O/c1-25(2)15-16-27(5)17-18-29(7)21-9-10-22-26(3,4)24(31)12-13-28(22,6)20(21)11-14-30(29,8)23(27)19-25/h22-24,31H,9-19H2,1-8H3/t22-,23-,24-,27+,28+,29+,30-/m0/s1
SMILES: C[C@@H]1CC[C@H]([C@@H](C1)OC(=O)C/C(=C/C(=O)O[C@@H]2C[C@@H](CC[C@H]2C(C)C)C)/Cl)C(C)C
InChI: InChI=1S/C25H41ClO4/c1-15(2)20-9-7-17(5)11-22(20)29-24(27)13-19(26)14-25(28)30-23-12-18(6)8-10-21(23)16(3)4/h13,15-18,20-23H,7-12,14H2,1-6H3/b19-13-/t17-,18-,20+,21+,22-,23-/m1/s1
SMILES: CC1=CC=C(C=C1)S(=O)(=O)N[C@H](CN[C@H]2CCCC[C@@H]2NC[C@H](C(C)C)NS(=O)(=O)C3=CC=C(C=C3)C)C(C)C
InChI: InChI=1S/C30H48N4O4S2/c1-21(2)29(33-39(35,36)25-15-11-23(5)12-16-25)19-31-27-9-7-8-10-28(27)32-20-30(22(3)4)34-40(37,38)26-17-13-24(6)14-18-26/h11-18,21-22,27-34H,7-10,19-20H2,1-6H3/t27-,28-,29+,30+/m0/s1
SMILES: C1=CC=C(C=C1)C2([C@H]3[C@H]2C(=O)N(C3=O)C4=CC=CC=C4F)C5=CC=CC=C5
InChI: InChI=1S/C23H16FNO2/c24-17-13-7-8-14-18(17)25-21(26)19-20(22(25)27)23(19,15-9-3-1-4-10-15)16-11-5-2-6-12-16/h1-14,19-20H/t19-,20-/m0/s1
SMILES: C1C[C@H]2C[C@@H]1[C@@H]3[C@H]2C(=O)N(C3=O)CC(=O)OCC(=O)C4=CC=C(C=C4)Cl
InChI: InChI=1S/C19H18ClNO5/c20-13-5-3-10(4-6-13)14(22)9-26-15(23)8-21-18(24)16-11-1-2-12(7-11)17(16)19(21)25/h3-6,11-12,16-17H,1-2,7-9H2/t11-,12+,16-,17+
SMILES: CCC1=C(C2=CC3=C(C(=C(N3)C=C4[C@H]([C@@H](C(=N4)C(=C5C(=C(C(=N5)C=C1N2)C)C(=O)OC)CC(=O)OC)CCC(=O)OC)C)C)CC)C
InChI: InChI=1S/C37H44N4O6/c1-10-22-18(3)26-15-28-20(5)24(12-13-32(42)45-7)35(40-28)25(14-33(43)46-8)36-34(37(44)47-9)21(6)29(41-36)17-31-23(11-2)19(4)27(39-31)16-30(22)38-26/h15-17,20,24,38-39H,10-14H2,1-9H3/t20-,24-/m0/s1
SMILES: CC=C(CC[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CCC=C4)C)C)C(C)C
InChI: InChI=1S/C29H46/c1-7-22(20(2)3)12-11-21(4)25-15-16-26-24-14-13-23-10-8-9-18-28(23,5)27(24)17-19-29(25,26)6/h7-8,10,13,20-21,24-27H,9,11-12,14-19H2,1-6H3/t21-,24+,25-,26+,27+,28+,29-/m1/s1
SMILES: C[C@]12CCCC[C@H]1CC/C(=C\C3=CC=C(C=C3)C(F)(F)F)/C2=O
InChI: InChI=1S/C19H21F3O/c1-18-11-3-2-4-15(18)10-7-14(17(18)23)12-13-5-8-16(9-6-13)19(20,21)22/h5-6,8-9,12,15H,2-4,7,10-11H2,1H3/b14-12+/t15-,18-/m0/s1
SMILES: COC1=CC=C(C=C1)COC(=O)C2=C(CS[C@H]3N2C(=O)[C@H]3NC(=O)CSCCN)SC4=CC=CC=C4CSC(=[NH2+])N.[Cl-]
InChI: InChI=1S/C27H31N5O5S4.ClH/c1-36-18-8-6-16(7-9-18)12-37-26(35)23-20(41-19-5-3-2-4-17(19)13-40-27(29)30)14-39-25-22(24(34)32(23)25)31-21(33)15-38-11-10-28;/h2-9,22,25H,10-15,28H2,1H3,(H3,29,30)(H,31,33);1H/t22-,25-;/m1./s1
SMILES: CC1(O[C@H]2[C@@H](O1)[C@@H](O[C@@H]3[C@@H]2OC(O3)(C)C)C(=O)OC4=CC=CC5=CC=CC=C54)C
InChI: InChI=1S/C22H24O7/c1-21(2)26-15-16(27-21)18-20(29-22(3,4)28-18)25-17(15)19(23)24-14-11-7-9-12-8-5-6-10-13(12)14/h5-11,15-18,20H,1-4H3/t15-,16+,17-,18-,20+/m1/s1
SMILES: CC1=CC=C(C=C1)S(=O)(=O)OC[C@@H]2[C@H]([C@@H]([C@H]([C@H](O2)O)OS(=O)(=O)C3=CC=C(C=C3)C)OCC4=CC=CC=C4)OCC5=CC=CC=C5
InChI: InChI=1S/C34H36O10S2/c1-24-13-17-28(18-14-24)45(36,37)42-23-30-31(40-21-26-9-5-3-6-10-26)32(41-22-27-11-7-4-8-12-27)33(34(35)43-30)44-46(38,39)29-19-15-25(2)16-20-29/h3-20,30-35H,21-23H2,1-2H3/t30-,31-,32+,33-,34+/m1/s1
SMILES: C=C1[C@@H]([C@@H]([C@H]([C@@H](O1)OCC2=CC=CC=C2)OCC3=CC=CC=C3)OCC4=CC=CC=C4)OS(=O)(=O)O
InChI: InChI=1S/C27H28O8S/c1-20-24(35-36(28,29)30)25(31-17-21-11-5-2-6-12-21)26(32-18-22-13-7-3-8-14-22)27(34-20)33-19-23-15-9-4-10-16-23/h2-16,24-27H,1,17-19H2,(H,28,29,30)/t24-,25-,26+,27+/m0/s1
SMILES: C[C@H]1CCCC[C@@H]1NC(=O)COC(=O)C2=CC3=C(C=C2)N(CCC3)S(=O)(=O)C
InChI: InChI=1S/C20H28N2O5S/c1-14-6-3-4-8-17(14)21-19(23)13-27-20(24)16-9-10-18-15(12-16)7-5-11-22(18)28(2,25)26/h9-10,12,14,17H,3-8,11,13H2,1-2H3,(H,21,23)/t14-,17-/m0/s1
SMILES: CC1C2C[C@@H]3[C@@]45CO[C@@]([C@@H]4[C@H](C(=O)O3)OC(=O)/C=C(\C)/C(C)C)(C([C@@H](C5[C@]2(C=C(C1=O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C)O)O)C(=O)OC
InChI: InChI=1S/C34H46O16/c1-12(2)13(3)7-19(36)50-25-27-33-11-46-34(27,31(44)45-6)28(42)24(41)26(33)32(5)9-16(20(37)14(4)15(32)8-18(33)49-29(25)43)47-30-23(40)22(39)21(38)17(10-35)48-30/h7,9,12,14-15,17-18,21-28,30,35,38-42H,8,10-11H2,1-6H3/b13-7+/t14?,15?,17-,18-,21-,22+,23-,24-,25-,26?,27-,28?,30-,32+,33-,34+/m1/s1
SMILES: CN1CC[C@H]([C@@H](C1)C2=C(C=C(C3=C2OC(=CC3=O)C4=CC=CC=C4Cl)OC)OC)O
InChI: InChI=1S/C23H24ClNO5/c1-25-9-8-16(26)14(12-25)21-19(28-2)11-20(29-3)22-17(27)10-18(30-23(21)22)13-6-4-5-7-15(13)24/h4-7,10-11,14,16,26H,8-9,12H2,1-3H3/t14-,16-/m1/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(=CC=C6)OCCO)C7=CC=CC=C7)C8=CC=CC=C8)C(=O)N
InChI: InChI=1S/C50H50N4O9/c1-30(2)40(46(57)61-3)52-49(60)53-38-25-24-32(23-22-31-14-7-4-8-15-31)28-37(38)50(48(53)59)39(45(51)56)42-47(58)63-43(34-18-11-6-12-19-34)41(33-16-9-5-10-17-33)54(42)44(50)35-20-13-21-36(29-35)62-27-26-55/h5-6,9-14,16-21,24-25,28-30,39-44,55H,4,7-8,15,26-27H2,1-3H3,(H2,51,56)(H,52,60)/t39-,40-,41-,42-,43+,44+,50-/m0/s1
SMILES: C[C@@H]1CCCC[C@]12C(=O)N(C(=O)N2)CC(=O)NC[C@@H]3COC4=CC=CC=C4O3
InChI: InChI=1S/C20H25N3O5/c1-13-6-4-5-9-20(13)18(25)23(19(26)22-20)11-17(24)21-10-14-12-27-15-7-2-3-8-16(15)28-14/h2-3,7-8,13-14H,4-6,9-12H2,1H3,(H,21,24)(H,22,26)/t13-,14-,20-/m1/s1
SMILES: C[C@H]1[C@H]([N+](=C2[C@@]1(C3=NO[N+](=C3CC2)[O-])O)[O-])[NH+]4CCOCC4
InChI: InChI=1S/C13H18N4O5/c1-8-12(15-4-6-21-7-5-15)16(19)10-3-2-9-11(13(8,10)18)14-22-17(9)20/h8,12,18H,2-7H2,1H3/p+1/t8-,12-,13-/m0/s1
SMILES: C1=CC=C2[C@@H]3[C@]4([C@H]([C@H](N3C=CC2=C1)C(=O)C5=CC(=CC=C5)[N+](=O)[O-])C(=O)C6=CC=CC=C6Cl)C7=CC=CC=C7NC4=O
InChI: InChI=1S/C33H22ClN3O5/c34-25-14-5-3-12-23(25)30(39)27-28(29(38)20-9-7-10-21(18-20)37(41)42)36-17-16-19-8-1-2-11-22(19)31(36)33(27)24-13-4-6-15-26(24)35-32(33)40/h1-18,27-28,31H,(H,35,40)/t27-,28+,31-,33-/m1/s1
SMILES: CC(C)CN1C(=O)C2=CC=CC=C2N=C1S[C@@H]3CS(=O)(=O)C[C@H]3O
InChI: InChI=1S/C16H20N2O4S2/c1-10(2)7-18-15(20)11-5-3-4-6-12(11)17-16(18)23-14-9-24(21,22)8-13(14)19/h3-6,10,13-14,19H,7-9H2,1-2H3/t13-,14-/m1/s1
SMILES: C[C@H]1C[C@@H]([C@@H]([C@H](/C=C(/[C@@H]([C@H](/C=C\C=C(\C(=O)NC2=CC(=O)C=C([C@@H]1OC)C2=O)/C)C)O)\C)C)OC)OC
InChI: InChI=1S/C29H41NO7/c1-16-10-9-11-17(2)29(34)30-23-15-21(31)14-22(26(23)33)27(36-7)20(5)13-24(35-6)28(37-8)19(4)12-18(3)25(16)32/h9-12,14-16,19-20,24-25,27-28,32H,13H2,1-8H3,(H,30,34)/b10-9-,17-11+,18-12+/t16-,19-,20-,24-,25+,27+,28+/m0/s1
SMILES: C1=CC=C(C=C1)C(=O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C4=C(C=C(C=C4)I)C(=O)C3=O)OC(=O)C5=CC=CC=C5)OC(=O)C6=CC=CC=C6
InChI: InChI=1S/C34H24INO9/c35-23-16-17-25-24(18-23)27(37)30(38)36(25)31-29(45-34(41)22-14-8-3-9-15-22)28(44-33(40)21-12-6-2-7-13-21)26(43-31)19-42-32(39)20-10-4-1-5-11-20/h1-18,26,28-29,31H,19H2/t26-,28-,29-,31-/m1/s1
SMILES: C[C@H]1CO[C@H]([C@@H]([C@H]1OC)OCC2=CC=CC=C2)[C@H]3COC4(O3)CCCCC4
InChI: InChI=1S/C22H32O5/c1-16-13-24-20(18-15-26-22(27-18)11-7-4-8-12-22)21(19(16)23-2)25-14-17-9-5-3-6-10-17/h3,5-6,9-10,16,18-21H,4,7-8,11-15H2,1-2H3/t16-,18+,19-,20-,21+/m0/s1
SMILES: COC1=CC2=C(C=CN=C2C=C1)[C@H]([C@@H]3C[C@@H]4CCN3C[C@@H]4[C@@H](CO)O)O
InChI: InChI=1S/C20H26N2O4/c1-26-13-2-3-17-15(9-13)14(4-6-21-17)20(25)18-8-12-5-7-22(18)10-16(12)19(24)11-23/h2-4,6,9,12,16,18-20,23-25H,5,7-8,10-11H2,1H3/t12-,16-,18-,19+,20+/m0/s1
SMILES: CC(=C(C(=O)C)S[C@@H]1[C@H]([C@H]([C@H](O[C@@H]1OC[C@@H]2[C@H]3[C@@H]([C@@H]4[C@H](O2)OC(O4)(C)C)OC(O3)(C)C)COCC5=CC=CC=C5)OCC6=CC=CC=C6)OCC7=CC=CC=C7)C
InChI: InChI=1S/C45H56O11S/c1-28(2)40(29(3)46)57-41-38(49-25-32-21-15-10-16-22-32)35(48-24-31-19-13-9-14-20-31)33(26-47-23-30-17-11-8-12-18-30)52-43(41)50-27-34-36-37(54-44(4,5)53-36)39-42(51-34)56-45(6,7)55-39/h8-22,33-39,41-43H,23-27H2,1-7H3/t33-,34-,35+,36+,37+,38+,39-,41-,42-,43+/m1/s1
SMILES: C[C@@]12C=C[C@@H]3[C@@H]([C@@]1(C[C@H]([C@@]2(C(=O)OC)O)O)O[C@]3(C)CBr)C(=O)OC
InChI: InChI=1S/C17H23BrO7/c1-14(8-18)9-5-6-15(2)16(25-14,11(9)12(20)23-3)7-10(19)17(15,22)13(21)24-4/h5-6,9-11,19,22H,7-8H2,1-4H3/t9-,10-,11-,14-,15-,16-,17+/m1/s1
SMILES: CC1=CC(=C(C=C1)[C@@H]2[C@H]3C(=NC4=C2C(=O)N(C(=O)N4C)C)C5=CC=CC=C5C3=O)C
InChI: InChI=1S/C24H21N3O3/c1-12-9-10-14(13(2)11-12)17-18-20(15-7-5-6-8-16(15)21(18)28)25-22-19(17)23(29)27(4)24(30)26(22)3/h5-11,17-18H,1-4H3/t17-,18+/m1/s1
SMILES: C[C@]12CCCC([C@H]1CC[C@@]([C@H]2CC(=O)NNC3=CC(=O)CC(C3)(C)C)(C)O)(C)C
InChI: InChI=1S/C24H40N2O3/c1-21(2)14-16(12-17(27)15-21)25-26-20(28)13-19-23(5)10-7-9-22(3,4)18(23)8-11-24(19,6)29/h12,18-19,25,29H,7-11,13-15H2,1-6H3,(H,26,28)/t18-,19+,23+,24-/m1/s1
SMILES: CC1=C([C@@H]2CC(=O)C=C[C@]23[C@H](O1)CC(=O)O3)C(=O)OC
InChI: InChI=1S/C14H14O6/c1-7-12(13(17)18-2)9-5-8(15)3-4-14(9)10(19-7)6-11(16)20-14/h3-4,9-10H,5-6H2,1-2H3/t9-,10+,14+/m0/s1
SMILES: C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@]2(O)OC#C)CCC4=C3C=CC(=C4)O
InChI: InChI=1S/C20H24O3/c1-3-23-20(22)11-9-18-17-6-4-13-12-14(21)5-7-15(13)16(17)8-10-19(18,20)2/h1,5,7,12,16-18,21-22H,4,6,8-11H2,2H3/t16-,17-,18+,19+,20-/m1/s1
SMILES: C1=C[C@H]2[C@H]3[C@@H]([C@@H]1O2)C(=O)N(C3=O)C4=CC=C(C=C4)Cl
InChI: InChI=1S/C14H10ClNO3/c15-7-1-3-8(4-2-7)16-13(17)11-9-5-6-10(19-9)12(11)14(16)18/h1-6,9-12H/t9-,10+,11-,12+
SMILES: CC[C@H](C)N1C(=O)[C@@H]2[C@@H](N[C@@]3([C@H]2C1=O)C4=C(C(=CC=C4)Cl)NC3=O)CCSC
InChI: InChI=1S/C20H24ClN3O3S/c1-4-10(2)24-17(25)14-13(8-9-28-3)23-20(15(14)18(24)26)11-6-5-7-12(21)16(11)22-19(20)27/h5-7,10,13-15,23H,4,8-9H2,1-3H3,(H,22,27)/t10-,13-,14+,15+,20+/m0/s1
SMILES: CC[Si](CC)(CC)O[C@@H]1C[C@@H]([C@H](O[C@H]1COS(=O)(=O)C(F)(F)F)COCC2=CC=CC=C2)OCC3=CC=CC=C3
InChI: InChI=1S/C28H39F3O7SSi/c1-4-40(5-2,6-3)38-25-17-24(35-19-23-15-11-8-12-16-23)26(20-34-18-22-13-9-7-10-14-22)37-27(25)21-36-39(32,33)28(29,30)31/h7-16,24-27H,4-6,17-21H2,1-3H3/t24-,25+,26+,27-/m0/s1
SMILES: CC(C)(COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCSSCCO)O
InChI: InChI=1S/C23H40N7O17P3S2/c1-23(2,18(34)21(35)26-4-3-14(32)25-5-7-51-52-8-6-31)10-44-50(41,42)47-49(39,40)43-9-13-17(46-48(36,37)38)16(33)22(45-13)30-12-29-15-19(24)27-11-28-20(15)30/h11-13,16-18,22,31,33-34H,3-10H2,1-2H3,(H,25,32)(H,26,35)(H,39,40)(H,41,42)(H2,24,27,28)(H2,36,37,38)/t13-,16-,17-,18+,22-/m1/s1
SMILES: CC(=O)SCCCCCCCCCCC(=O)NCCO[C@@H]1[C@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O
InChI: InChI=1S/C21H39NO8S/c1-15(24)31-13-9-7-5-3-2-4-6-8-10-17(25)22-11-12-29-21-20(28)19(27)18(26)16(14-23)30-21/h16,18-21,23,26-28H,2-14H2,1H3,(H,22,25)/t16-,18-,19+,20+,21+/m1/s1
SMILES: CCCCCCCCCCCCCC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O)CO)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)OC(=O)CCCCCCCCCCCCC)NC(=O)CCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC
InChI: InChI=1S/C68H128N2O13/c1-5-9-13-17-21-25-29-33-37-41-45-49-57(73)69-61-66(82-60(76)52-48-44-40-36-32-28-24-20-16-12-8-4)64(56(54-72)79-67(61)78)83-68-62(70-58(74)50-46-42-38-34-30-26-22-18-14-10-6-2)65(63(77)55(53-71)80-68)81-59(75)51-47-43-39-35-31-27-23-19-15-11-7-3/h55-56,61-68,71-72,77-78H,5-54H2,1-4H3,(H,69,73)(H,70,74)/t55-,56-,61-,62-,63-,64-,65-,66-,67-,68+/m1/s1
SMILES: CCN1C(=NN=C1SCC(=O)N[C@H]2CCCC[C@H]2C)C3=CC=CC=C3C
InChI: InChI=1S/C20H28N4OS/c1-4-24-19(16-11-7-5-9-14(16)2)22-23-20(24)26-13-18(25)21-17-12-8-6-10-15(17)3/h5,7,9,11,15,17H,4,6,8,10,12-13H2,1-3H3,(H,21,25)/t15-,17+/m1/s1
SMILES: CC1=CC[C@@H]2[C@@H](C1)C(=O)N(C2=O)C3=CC(=CC=C3)OCC(=O)C4=CC=CC=C4
InChI: InChI=1S/C23H21NO4/c1-15-10-11-19-20(12-15)23(27)24(22(19)26)17-8-5-9-18(13-17)28-14-21(25)16-6-3-2-4-7-16/h2-10,13,19-20H,11-12,14H2,1H3/t19-,20-/m1/s1
SMILES: C1=CC(=CC=C1C(=O)O[C@@H]2[C@@H]([C@H](O[C@H]2N3C=NC4=C(N=CN=C43)N)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O
InChI: InChI=1S/C17H20N5O15P3/c18-14-11-15(20-6-19-14)22(7-21-11)16-13(35-17(25)8-1-3-9(23)4-2-8)12(24)10(34-16)5-33-39(29,30)37-40(31,32)36-38(26,27)28/h1-4,6-7,10,12-13,16,23-24H,5H2,(H,29,30)(H,31,32)(H2,18,19,20)(H2,26,27,28)/t10-,12-,13-,16-/m1/s1
SMILES: C[C@@H]1[C@H]([C@@H]([C@@H]([C@H](O1)O[C@H]2[C@@H]([C@H](O[C@@H]([C@H]2O)OC)CO[C@@H]3[C@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O)O)O
InChI: InChI=1S/C19H34O15/c1-5-8(21)11(24)14(27)19(31-5)34-16-10(23)7(33-17(29-2)15(16)28)4-30-18-13(26)12(25)9(22)6(3-20)32-18/h5-28H,3-4H2,1-2H3/t5-,6-,7-,8-,9-,10-,11+,12+,13+,14+,15+,16+,17+,18+,19-/m1/s1
SMILES: COC1=C(C(=CC(=C1)[C@H]2C3=CC[C@H]4[C@@H]([C@@H]3CC5=C2C(=O)C=C(C5=O)Br)C(=O)N(C4=O)C(=O)N)Br)O
InChI: InChI=1S/C24H18Br2N2O7/c1-35-16-5-8(4-13(25)21(16)31)17-9-2-3-10-18(23(33)28(22(10)32)24(27)34)11(9)6-12-19(17)15(29)7-14(26)20(12)30/h2,4-5,7,10-11,17-18,31H,3,6H2,1H3,(H2,27,34)/t10-,11+,17-,18-/m0/s1
SMILES: C1C=C2[C@@H](C[C@H]3C(=O)N(C(=O)[C@]3([C@H]2C4=C(C=CC5=CC=CC=C54)O)C6=CC=C(C=C6)Cl)NC7=C(C=C(C=N7)C(F)(F)F)Cl)[C@@H]8[C@H]1C(=O)N(C8=O)O
InChI: InChI=1S/C36H25Cl2F3N4O6/c37-19-8-6-17(7-9-19)35-24(32(48)44(34(35)50)43-30-25(38)13-18(15-42-30)36(39,40)41)14-23-21(10-11-22-27(23)33(49)45(51)31(22)47)29(35)28-20-4-2-1-3-16(20)5-12-26(28)46/h1-10,12-13,15,22-24,27,29,46,51H,11,14H2,(H,42,43)/t22-,23+,24-,27-,29+,35+/m0/s1
SMILES: C[C@H]1CC(=O)[C@@H]([C@@H]1C[N+](=O)[O-])CC(=O)OCC(=O)NC2=CC(=C(C=C2)OC)Cl
InChI: InChI=1S/C18H21ClN2O7/c1-10-5-15(22)12(13(10)8-21(25)26)7-18(24)28-9-17(23)20-11-3-4-16(27-2)14(19)6-11/h3-4,6,10,12-13H,5,7-9H2,1-2H3,(H,20,23)/t10-,12+,13+/m0/s1
SMILES: CC1(N([C@H]([C@H](O1)[C@]2(CCC(=O)N2C(=O)OC(C)(C)C)C(=O)OC)C(=O)OC)C(=O)OCC3=CC=CC=C3)C
InChI: InChI=1S/C26H34N2O10/c1-24(2,3)38-23(33)27-17(29)13-14-26(27,21(31)35-7)19-18(20(30)34-6)28(25(4,5)37-19)22(32)36-15-16-11-9-8-10-12-16/h8-12,18-19H,13-15H2,1-7H3/t18-,19+,26-/m1/s1
SMILES: CO[C@H]1[C@H](CC[C@@H](O1)CNC2=C(C=C(C=C2)[N+](=O)[O-])[N+](=O)[O-])NC3=C(C=C(C=C3)[N+](=O)[O-])[N+](=O)[O-]
InChI: InChI=1S/C19H20N6O10/c1-34-19-16(21-15-6-3-12(23(28)29)9-18(15)25(32)33)7-4-13(35-19)10-20-14-5-2-11(22(26)27)8-17(14)24(30)31/h2-3,5-6,8-9,13,16,19-21H,4,7,10H2,1H3/t13-,16+,19-/m1/s1
SMILES: CN(C)C1=NC(=NC(=N1)N)/C(=C/[C@@H]2C[C@H]3C[C@@H]2C=C3)/C#N
InChI: InChI=1S/C15H18N6/c1-21(2)15-19-13(18-14(17)20-15)12(8-16)7-11-6-9-3-4-10(11)5-9/h3-4,7,9-11H,5-6H2,1-2H3,(H2,17,18,19,20)/b12-7+/t9-,10+,11+/m1/s1
SMILES: CC(C)(C)NC(=O)[C@H]1CC[C@H]2CCCC[C@H]2N1C[C@H]3C[C@H](O[C@H](O3)C4=CC(=CC=C4)N5C(=O)CC(C5=O)NC(=O)OCC6=CC=CC=C6)C7=CC=C(C=C7)CO
InChI: InChI=1S/C44H54N4O8/c1-44(2,3)46-40(51)37-21-20-30-12-7-8-15-36(30)47(37)25-34-23-38(31-18-16-28(26-49)17-19-31)56-42(55-34)32-13-9-14-33(22-32)48-39(50)24-35(41(48)52)45-43(53)54-27-29-10-5-4-6-11-29/h4-6,9-11,13-14,16-19,22,30,34-38,42,49H,7-8,12,15,20-21,23-27H2,1-3H3,(H,45,53)(H,46,51)/t30-,34-,35?,36-,37-,38+,42+/m1/s1
SMILES: CC(=O)OC/C=C/C1=CC(=C(C(=C1)OC)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)OC
InChI: InChI=1S/C27H34O14/c1-14(28)35-10-8-9-19-11-20(33-6)23(21(12-19)34-7)41-27-26(39-18(5)32)25(38-17(4)31)24(37-16(3)30)22(40-27)13-36-15(2)29/h8-9,11-12,22,24-27H,10,13H2,1-7H3/b9-8+/t22-,24-,25+,26-,27+/m1/s1
SMILES: CO[C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)COCCCSCC(=O)O)OCCCSCC(=O)O)OCCCSCC(=O)O)OCCCSCC(=O)O
InChI: InChI=1S/C27H46O14S4/c1-36-27-26(40-9-5-13-45-18-23(34)35)25(39-8-4-12-44-17-22(32)33)24(38-7-3-11-43-16-21(30)31)19(41-27)14-37-6-2-10-42-15-20(28)29/h19,24-27H,2-18H2,1H3,(H,28,29)(H,30,31)(H,32,33)(H,34,35)/t19-,24-,25+,26-,27+/m1/s1
SMILES: CC(OC)O[C@@H]1CO[C@@H]2[C@@H]3[C@H]([C@H](O2)[C@@H](CO[C@@H]4[C@@H]5[C@H]([C@@H]1O4)OC(O5)(C)C)OC(C)OC)OC(O3)(C)C
InChI: InChI=1S/C24H40O12/c1-11(25-7)29-13-9-27-21-20-18(34-24(5,6)36-20)16(32-21)14(30-12(2)26-8)10-28-22-19-17(15(13)31-22)33-23(3,4)35-19/h11-22H,9-10H2,1-8H3/t11?,12?,13-,14-,15-,16-,17+,18+,19+,20+,21+,22+/m1/s1
SMILES: CC(=C(C(=O)OCC(Cl)(Cl)Cl)N1[C@@H]([C@@H](C1=O)CC(=O)C)SC(=O)COC2=CC=CC=C2)C
InChI: InChI=1S/C21H22Cl3NO6S/c1-12(2)17(20(29)31-11-21(22,23)24)25-18(28)15(9-13(3)26)19(25)32-16(27)10-30-14-7-5-4-6-8-14/h4-8,15,19H,9-11H2,1-3H3/t15-,19-/m1/s1
SMILES: CC(=O)OC[C@@H]1[C@H](C[C@@H](O1)N2C=NC3=C2N=C(N=C3Cl)[15N]4C(=O)C5=CC=CC=C5C4=O)OC(=O)C
InChI: InChI=1S/C22H18ClN5O7/c1-10(29)33-8-15-14(34-11(2)30)7-16(35-15)27-9-24-17-18(23)25-22(26-19(17)27)28-20(31)12-5-3-4-6-13(12)21(28)32/h3-6,9,14-16H,7-8H2,1-2H3/t14-,15+,16+/m0/s1/i28+1
SMILES: CCCN([C@H]1CC(=NOCC2=CC=C(C=C2)[N+](=O)[O-])C3=C[C@@H]([C@H]([C@H]4[C@@H]3[C@@]1(OC5=C4C=C(C=C5)OCCN6CC6)OCC=C)CCCCO)CCCCO)C(=O)C7CC7
InChI: InChI=1S/C45H60N4O9/c1-3-19-48(44(52)32-13-14-32)41-29-39(46-57-30-31-11-15-34(16-12-31)49(53)54)37-27-33(9-5-7-23-50)36(10-6-8-24-51)42-38-28-35(55-26-22-47-20-21-47)17-18-40(38)58-45(41,43(37)42)56-25-4-2/h4,11-12,15-18,27-28,32-33,36,41-43,50-51H,2-3,5-10,13-14,19-26,29-30H2,1H3/t33-,36+,41-,42+,43+,45+/m0/s1
SMILES: C1C=C[C@@H]2[C@@H]1[C@@H](NC3=C2C=C(C=C3)I)C4=CN=CC=C4
InChI: InChI=1S/C17H15IN2/c18-12-6-7-16-15(9-12)13-4-1-5-14(13)17(20-16)11-3-2-8-19-10-11/h1-4,6-10,13-14,17,20H,5H2/t13-,14-,17+/m1/s1