EdisonScientific/glyph-datasets huggingface dataset:
SMILES: C1[C@H]2[C@H]3[C@@H]([C@@H]1C4=C2C=CC(=C4)[N+](=O)[O-])C(=O)OC3=O
InChI: InChI=1S/C13H9NO5/c15-12-10-8-4-9(11(10)13(16)19-12)7-3-5(14(17)18)1-2-6(7)8/h1-3,8-11H,4H2/t8-,9+,10+,11-/m1/s1
SMILES: C[C@H]([C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C(=O)N[C@@H]4[C@@]3(CC[C@@H](C4)O)C)C)O
InChI: InChI=1S/C20H33NO3/c1-11(22)13-4-5-14-17-15(7-9-19(13,14)2)20(3)8-6-12(23)10-16(20)21-18(17)24/h11-17,22-23H,4-10H2,1-3H3,(H,21,24)/t11-,12+,13-,14+,15+,16+,17+,19-,20-/m1/s1
SMILES: COC1=C(C=CC(=C1)/C=C/CO)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O
InChI: InChI=1S/C16H22O8/c1-22-11-7-9(3-2-6-17)4-5-10(11)23-16-15(21)14(20)13(19)12(8-18)24-16/h2-5,7,12-21H,6,8H2,1H3/b3-2+/t12-,13-,14+,15-,16+/m1/s1
SMILES: CC1=C(C(C[C@@H](C1)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)COC(=O)CCCCCCCCCCCC(C)C)O)O)O)(C)C)/C=C/C(=O)C
InChI: InChI=1S/C34H58O8/c1-23(2)16-14-12-10-8-7-9-11-13-15-17-29(36)40-22-28-30(37)31(38)32(39)33(42-28)41-26-20-24(3)27(19-18-25(4)35)34(5,6)21-26/h18-19,23,26,28,30-33,37-39H,7-17,20-22H2,1-6H3/b19-18+/t26-,28-,30-,31+,32-,33-/m1/s1
SMILES: CCC1=C2C(=CC=C1)[C@]3([C@H]4[C@@H]([C@@H](N3)CC5=CC=CC=C5)C(=O)N(C4=O)C6CCCCCC6)C(=O)N2
InChI: InChI=1S/C29H33N3O3/c1-2-19-13-10-16-21-25(19)30-28(35)29(21)24-23(22(31-29)17-18-11-6-5-7-12-18)26(33)32(27(24)34)20-14-8-3-4-9-15-20/h5-7,10-13,16,20,22-24,31H,2-4,8-9,14-15,17H2,1H3,(H,30,35)/t22-,23+,24-,29-/m0/s1
SMILES: C1[C@H](N2[C@H](O1)[C@H]([C@@H](OC2=O)C3=CC=CC=C3)Br)C4=CC=CC=C4
InChI: InChI=1S/C18H16BrNO3/c19-15-16(13-9-5-2-6-10-13)23-18(21)20-14(11-22-17(15)20)12-7-3-1-4-8-12/h1-10,14-17H,11H2/t14-,15-,16-,17+/m0/s1
SMILES: C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)CCC4=C3C=CC(=C4F)OS(=O)(=O)N
InChI: InChI=1S/C18H24FNO4S/c1-18-9-8-11-10-4-6-15(24-25(20,22)23)17(19)13(10)3-2-12(11)14(18)5-7-16(18)21/h4,6,11-12,14,16,21H,2-3,5,7-9H2,1H3,(H2,20,22,23)/t11-,12-,14+,16+,18+/m1/s1
SMILES: C1[C@H]([C@H](OC2=C1C(=CC(=C2[C@H]3[C@@H]([C@H](OC4=CC(=CC(=C34)O)O)C5=CC(=C(C=C5)O)O)O)O)O)C6=CC(=C(C(=C6)O)O)O)O
InChI: InChI=1S/C30H26O13/c31-12-6-17(35)23-22(7-12)42-29(10-1-2-14(32)16(34)3-10)27(41)25(23)24-18(36)9-15(33)13-8-21(39)28(43-30(13)24)11-4-19(37)26(40)20(38)5-11/h1-7,9,21,25,27-29,31-41H,8H2/t21-,25+,27+,28-,29-/m1/s1
SMILES: C[C@H]1CCCC[C@H]1NC(=O)[C@@H](C)OC(=O)C2=CC(=C(C=C2[N+](=O)[O-])OC)OC
InChI: InChI=1S/C19H26N2O7/c1-11-7-5-6-8-14(11)20-18(22)12(2)28-19(23)13-9-16(26-3)17(27-4)10-15(13)21(24)25/h9-12,14H,5-8H2,1-4H3,(H,20,22)/t11-,12+,14+/m0/s1
SMILES: C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)CSCC[C@@H](C(=O)O)NC(=O)C(F)(F)F)O)O)N
InChI: InChI=1S/C16H19F3N6O6S/c17-16(18,19)15(30)24-6(14(28)29)1-2-32-3-7-9(26)10(27)13(31-7)25-5-23-8-11(20)21-4-22-12(8)25/h4-7,9-10,13,26-27H,1-3H2,(H,24,30)(H,28,29)(H2,20,21,22)/t6-,7+,9+,10+,13+/m0/s1
SMILES: C[C@@]1([C@@H]2CC[C@@H]3C[C@@]2(CC[C@@H]1C(C)(C)C(=O)OC)CC3=C)CC(=O)OC
InChI: InChI=1S/C22H34O4/c1-14-11-22-10-9-16(20(2,3)19(24)26-6)21(4,13-18(23)25-5)17(22)8-7-15(14)12-22/h15-17H,1,7-13H2,2-6H3/t15-,16-,17+,21-,22-/m1/s1
SMILES: CN(C)C1=C(C=C(C=C1[N+](=O)[O-])N2C(=O)[C@H]3CC=C4[C@H]([C@H]3C2=O)C[C@@H]5[C@H]([C@H]4C6=C(C=C(C=C6OC)O)OC)C(=O)N(C5=O)C7=CC(=C(C(=C7)[N+](=O)[O-])N(C)C)[N+](=O)[O-])[N+](=O)[O-]
InChI: InChI=1S/C38H36N8O15/c1-39(2)33-23(43(52)53)9-16(10-24(33)44(54)55)41-35(48)20-8-7-19-21(29(20)37(41)50)15-22-31(30(19)32-27(60-5)13-18(47)14-28(32)61-6)38(51)42(36(22)49)17-11-25(45(56)57)34(40(3)4)26(12-17)46(58)59/h7,9-14,20-22,29-31,47H,8,15H2,1-6H3/t20-,21+,22+,29-,30-,31+/m0/s1
SMILES: C1CCC2=NN([C@]([C@@H]2C1)(C(F)(F)F)O)C(=O)C3=CC(=CC=C3)F
InChI: InChI=1S/C15H14F4N2O2/c16-10-5-3-4-9(8-10)13(22)21-14(23,15(17,18)19)11-6-1-2-7-12(11)20-21/h3-5,8,11,23H,1-2,6-7H2/t11-,14+/m1/s1
SMILES: C=CC1=C(N2[C@@H]([C@@H](C2=O)NC(=O)CC3=CSC(=N3)N)SC1)C(=O)O
InChI: InChI=1S/C14H14N4O4S2/c1-2-6-4-23-12-9(11(20)18(12)10(6)13(21)22)17-8(19)3-7-5-24-14(15)16-7/h2,5,9,12H,1,3-4H2,(H2,15,16)(H,17,19)(H,21,22)/t9-,12-/m1/s1
SMILES: COC1=C(C=C(C=C1)Cl)N2[C@H]3CS(=O)(=O)C[C@H]3SC2=NC(=O)CC#N
InChI: InChI=1S/C15H14ClN3O4S2/c1-23-12-3-2-9(16)6-10(12)19-11-7-25(21,22)8-13(11)24-15(19)18-14(20)4-5-17/h2-3,6,11,13H,4,7-8H2,1H3/t11-,13+/m0/s1
SMILES: COC(=O)C1=CC=CC2=C1N[C@@H]([C@H]3[C@@H]2C=CC3)C4=CC=C(C=C4)Cl
InChI: InChI=1S/C20H18ClNO2/c1-24-20(23)17-7-3-6-16-14-4-2-5-15(14)18(22-19(16)17)12-8-10-13(21)11-9-12/h2-4,6-11,14-15,18,22H,5H2,1H3/t14-,15+,18+/m0/s1
SMILES: C1C=C2[C@@H](C[C@]3(C(=O)N(C(=O)[C@]3([C@H]2C4=CC=CC=C4O)Cl)C5=CC=C(C=C5)F)Cl)[C@@H]6[C@H]1C(=O)N(C6=O)C7=CC(=CC(=C7)C(F)(F)F)C(F)(F)F
InChI: InChI=1S/C34H21Cl2F7N2O5/c35-31-14-23-20(9-10-22-25(23)28(48)44(27(22)47)19-12-15(33(38,39)40)11-16(13-19)34(41,42)43)26(21-3-1-2-4-24(21)46)32(31,36)30(50)45(29(31)49)18-7-5-17(37)6-8-18/h1-9,11-13,22-23,25-26,46H,10,14H2/t22-,23+,25-,26+,31+,32-/m0/s1
SMILES: CC(=O)O[C@H]1[C@H](OC([C@H]1OC(=O)C)(C(=O)N(CC2=CC=C(C=C2)OC)CC(=O)N)O)CO[Si](C3=CC=CC=C3)(C4=CC=CC=C4)C(C)(C)C
InChI: InChI=1S/C36H44N2O10Si/c1-24(39)46-32-30(23-45-49(35(3,4)5,28-13-9-7-10-14-28)29-15-11-8-12-16-29)48-36(43,33(32)47-25(2)40)34(42)38(22-31(37)41)21-26-17-19-27(44-6)20-18-26/h7-20,30,32-33,43H,21-23H2,1-6H3,(H2,37,41)/t30-,32+,33+,36?/m1/s1
SMILES: C[C@@H](CCC/C=C/[C@@H]1CCC[C@H]1C(C#CCOC(=O)C)O)OCC2=CC=C(C=C2)OC
InChI: InChI=1S/C26H36O5/c1-20(31-19-22-14-16-24(29-3)17-15-22)9-5-4-6-10-23-11-7-12-25(23)26(28)13-8-18-30-21(2)27/h6,10,14-17,20,23,25-26,28H,4-5,7,9,11-12,18-19H2,1-3H3/b10-6+/t20-,23+,25+,26?/m0/s1
SMILES: C[C@@H]1[C@@H](O[C@@H](O[C@@H]1C2=CC=C(C=C2)CO)C3=CC(=CC=C3)NC(=O)NC45CC6CC(C4)CC(C6)C5)CN7CCN(CC7)C8=NC=CC=N8
InChI: InChI=1S/C38H48N6O4/c1-25-33(23-43-12-14-44(15-13-43)36-39-10-3-11-40-36)47-35(48-34(25)30-8-6-26(24-45)7-9-30)31-4-2-5-32(19-31)41-37(46)42-38-20-27-16-28(21-38)18-29(17-27)22-38/h2-11,19,25,27-29,33-35,45H,12-18,20-24H2,1H3,(H2,41,42,46)/t25-,27?,28?,29?,33+,34+,35+,38?/m1/s1
SMILES: C1=CC(=CC=C1/C=C\2/C(=C/C3=CC=C(C=C3)Br)/[C@@H]([C@@H]2C4=CC=C(C=C4)Br)C5=CC=C(C=C5)Br)Br
InChI: InChI=1S/C30H20Br4/c31-23-9-1-19(2-10-23)17-27-28(18-20-3-11-24(32)12-4-20)30(22-7-15-26(34)16-8-22)29(27)21-5-13-25(33)14-6-21/h1-18,29-30H/b27-17-,28-18-/t29-,30+
SMILES: CC(=O)[C@H]1[C@@H]([C@@]([C@@H]2N1C3=C(C=C2)C=C(C=C3)Cl)(C#N)C(=O)N)C4=CC=NC=C4
InChI: InChI=1S/C21H17ClN4O2/c1-12(27)19-18(13-6-8-25-9-7-13)21(11-23,20(24)28)17-5-2-14-10-15(22)3-4-16(14)26(17)19/h2-10,17-19H,1H3,(H2,24,28)/t17-,18+,19+,21+/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)CNC(=O)OCC=C)CN(CC4=CC=CC=C4)CC5=CC=CC=C5
InChI: InChI=1S/C38H42N2O5/c1-3-22-43-38(42)39-23-29-14-20-34(21-15-29)37-44-35(28(2)36(45-37)33-18-16-32(27-41)17-19-33)26-40(24-30-10-6-4-7-11-30)25-31-12-8-5-9-13-31/h3-21,28,35-37,41H,1,22-27H2,2H3,(H,39,42)/t28-,35+,36+,37+/m1/s1
SMILES: COC1=C(C2=C(C=C1O)O[C@@H]([C@H](C2=O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C4=CC=C(C=C4)O)O
InChI: InChI=1S/C22H24O12/c1-31-20-10(25)6-11-13(15(20)27)16(28)21(19(32-11)8-2-4-9(24)5-3-8)34-22-18(30)17(29)14(26)12(7-23)33-22/h2-6,12,14,17-19,21-27,29-30H,7H2,1H3/t12-,14-,17+,18-,19-,21+,22+/m1/s1
SMILES: CCOC(=O)C1=NO[C@@H]2[C@@H]1COC3(CCN(CC3)C4=CC=C(C=C4)[N+](=O)[O-])OC2
InChI: InChI=1S/C19H23N3O7/c1-2-26-18(23)17-15-11-27-19(28-12-16(15)29-20-17)7-9-21(10-8-19)13-3-5-14(6-4-13)22(24)25/h3-6,15-16H,2,7-12H2,1H3/t15-,16-/m0/s1
SMILES: CC1=C(C2=C(C=C1)[C@H]3C=CC[C@H]3[C@H](N2)C4=CC=C(C=C4)[N+](=O)[O-])C
InChI: InChI=1S/C20H20N2O2/c1-12-6-11-18-16-4-3-5-17(16)20(21-19(18)13(12)2)14-7-9-15(10-8-14)22(23)24/h3-4,6-11,16-17,20-21H,5H2,1-2H3/t16-,17+,20+/m0/s1
SMILES: C1=CC=C(C=C1)CO[C@@H]2[C@H](C([C@@H]([C@@H](C2OCC3=CC=CC=C3)OCC4=CC=CC=C4)OCC5=CC=CC=C5)OP(=O)(O)O)OCC6=CC=CC=C6
InChI: InChI=1S/C41H43O9P/c42-51(43,44)50-41-39(48-29-34-22-12-4-13-23-34)37(46-27-32-18-8-2-9-19-32)36(45-26-31-16-6-1-7-17-31)38(47-28-33-20-10-3-11-21-33)40(41)49-30-35-24-14-5-15-25-35/h1-25,36-41H,26-30H2,(H2,42,43,44)/t36?,37-,38+,39-,40-,41?/m1/s1
SMILES: C1[C@@]2([C@@H](C(=NN2C3=CC=C(C=C3)Cl)C4=NN([C@]5([C@H]4C6=CC=CC=C6)COC7=CC=CC=C7C5=O)C8=CC=C(C=C8)Cl)C9=CC=CC=C9)C(=O)C2=CC=CC=C2O1
InChI: InChI=1S/C46H32Cl2N4O4/c47-31-19-23-33(24-20-31)51-45(27-55-37-17-9-7-15-35(37)43(45)53)39(29-11-3-1-4-12-29)41(49-51)42-40(30-13-5-2-6-14-30)46(52(50-42)34-25-21-32(48)22-26-34)28-56-38-18-10-8-16-36(38)44(46)54/h1-26,39-40H,27-28H2/t39-,40+,45-,46+
SMILES: C[C@@H]1[C@](C2=C(C=C3C(=C2O1)C(=O)C(=C(C3=O)OC)C)O[Si](C(C)C)(C(C)C)C(C)C)(C)[C@@H](C/C=C(/C)\CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C
InChI: InChI=1S/C43H74O7Si3/c1-26(2)53(27(3)4,28(5)6)49-33-24-32-35(37(44)30(8)39(46-17)38(32)45)40-36(33)43(16,31(9)48-40)34(50-52(20,21)42(13,14)15)23-22-29(7)25-47-51(18,19)41(10,11)12/h22,24,26-28,31,34H,23,25H2,1-21H3/b29-22-/t31-,34-,43-/m1/s1
SMILES: C[C@@H]1CCCC[C@@H]1NC(=S)N/N=C(/C)\C2=CC(=C(C=C2)OC)OC
InChI: InChI=1S/C18H27N3O2S/c1-12-7-5-6-8-15(12)19-18(24)21-20-13(2)14-9-10-16(22-3)17(11-14)23-4/h9-12,15H,5-8H2,1-4H3,(H2,19,21,24)/b20-13-/t12-,15+/m1/s1
SMILES: C[C@H]1CCC[C@H]([C@H]1C)N2C(=O)C3=CC=CC=C3N=C2S[C@@H](C)C(=O)NC4CC4
InChI: InChI=1S/C22H29N3O2S/c1-13-7-6-10-19(14(13)2)25-21(27)17-8-4-5-9-18(17)24-22(25)28-15(3)20(26)23-16-11-12-16/h4-5,8-9,13-16,19H,6-7,10-12H2,1-3H3,(H,23,26)/t13-,14-,15-,19+/m0/s1
SMILES: CC(=O)N[C@@H]1[C@H]([C@H]([C@H](O[C@H]1OCCCCCCN)COP(=O)(O)OCC[N+](C)(C)C)O)O
InChI: InChI=1S/C19H40N3O9P/c1-14(23)21-16-18(25)17(24)15(31-19(16)28-11-8-6-5-7-9-20)13-30-32(26,27)29-12-10-22(2,3)4/h15-19,24-25H,5-13,20H2,1-4H3,(H-,21,23,26,27)/p+1/t15-,16-,17+,18-,19-/m1/s1
SMILES: CCC(C)(C)C(=O)O[C@H]1C[C@H](C=C2[C@H]1[C@H]([C@H](C=C2)C)CC[C@@H]3C[C@H](CC(=O)O3)O)C.CC(C)OC(=O)C(C)(C)OC1=CC=C(C=C1)C(=O)C2=CC=C(C=C2)Cl
InChI: InChI=1S/C25H38O5.C20H21ClO4/c1-6-25(4,5)24(28)30-21-12-15(2)11-17-8-7-16(3)20(23(17)21)10-9-19-13-18(26)14-22(27)29-19;1-13(2)24-19(23)20(3,4)25-17-11-7-15(8-12-17)18(22)14-5-9-16(21)10-6-14/h7-8,11,15-16,18-21,23,26H,6,9-10,12-14H2,1-5H3;5-13H,1-4H3/t15-,16-,18+,19+,20-,21-,23-;/m0./s1
SMILES: CC(C)([C@@H](COC1=C(C2=C(C=C1)[C@H]([C@H]3C=COC3=N2)OC)OC)O)O
InChI: InChI=1S/C18H23NO6/c1-18(2,21)13(20)9-25-12-6-5-10-14(16(12)23-4)19-17-11(7-8-24-17)15(10)22-3/h5-8,11,13,15,20-21H,9H2,1-4H3/t11-,13-,15-/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)NC(=O)CCC(=O)O)CN4CCC(CC4)N5C6=CC=CC=C6NC5=O
InChI: InChI=1S/C35H40N4O7/c1-22-30(20-38-18-16-27(17-19-38)39-29-5-3-2-4-28(29)37-35(39)44)45-34(46-33(22)24-8-6-23(21-40)7-9-24)25-10-12-26(13-11-25)36-31(41)14-15-32(42)43/h2-13,22,27,30,33-34,40H,14-21H2,1H3,(H,36,41)(H,37,44)(H,42,43)/t22-,30+,33+,34+/m0/s1
SMILES: C[C@@H]([C@H](C1=CC=CC=C1)O)C(=O)O[C@@]2([C@@H]3C[C@@H](C3(C)C)C[C@@H]2OCC4=CC=CC=C4)C
InChI: InChI=1S/C27H34O4/c1-18(24(28)20-13-9-6-10-14-20)25(29)31-27(4)22-15-21(26(22,2)3)16-23(27)30-17-19-11-7-5-8-12-19/h5-14,18,21-24,28H,15-17H2,1-4H3/t18-,21+,22+,23-,24+,27+/m0/s1
SMILES: [2H]C1=C(O[C@@H]([C@H]1O[Si](C)(C)C(C)(C)C)CO[Si](C)(C)C(C)(C)C)N2C=CC(=O)NC2=O
InChI: InChI=1S/C21H38N2O5Si2/c1-20(2,3)29(7,8)26-14-16-15(28-30(9,10)21(4,5)6)13-18(27-16)23-12-11-17(24)22-19(23)25/h11-13,15-16H,14H2,1-10H3,(H,22,24,25)/t15-,16+/m0/s1/i13D
SMILES: C1=NC(=C2C(=N1)N(C=N2)[C@@H]3[C@H]([C@@H]([C@H]([C@H]3O)O)CO)O)N
InChI: InChI=1S/C11H15N5O4/c12-10-5-11(14-2-13-10)16(3-15-5)6-7(18)4(1-17)8(19)9(6)20/h2-4,6-9,17-20H,1H2,(H2,12,13,14)/t4-,6+,7-,8+,9-/m0/s1
SMILES: CC[C@@H]1[C@H](CC[C@@]2(O1)C[C@@H]3C[C@H](O2)C/C=C(/[C@@H]([C@H](/C=C/C=C/4\CO[C@H]5[C@@]4([C@@H](C=C([C@H]5O)C)C(=O)O3)O)C)OCCCC6=CC=C(C=C6)[N+](=O)[O-])\C)C
InChI: InChI=1S/C41H55NO10/c1-6-35-25(2)18-19-40(52-35)23-33-22-32(51-40)17-12-27(4)37(48-20-8-10-29-13-15-31(16-14-29)42(46)47)26(3)9-7-11-30-24-49-38-36(43)28(5)21-34(39(44)50-33)41(30,38)45/h7,9,11-16,21,25-26,32-38,43,45H,6,8,10,17-20,22-24H2,1-5H3/b9-7+,27-12+,30-11+/t25-,26-,32+,33-,34-,35+,36+,37+,38+,40+,41+/m0/s1
SMILES: C[C@@H]1C[C@H]2[C@@]3(COC(O2)(C)C)[C@H](CCC[C@@H]3[C@@]1(C)[C@@H]4C[C@H]5CCO[C@H]5O4)C=C
InChI: InChI=1S/C24H38O4/c1-6-17-8-7-9-18-23(5,19-13-16-10-11-25-21(16)27-19)15(2)12-20-24(17,18)14-26-22(3,4)28-20/h6,15-21H,1,7-14H2,2-5H3/t15-,16-,17+,18-,19+,20+,21+,23+,24+/m1/s1
SMILES: C1C=C2[C@@H](C[C@@H]3[C@H]([C@H]2C4=C(C=C(C=C4)OCC5=CC=CC=C5)O)C(=O)N(C3=O)C6=CC=C(C=C6)C(=O)C7=CC=CC=C7)[C@@H]8[C@H]1C(=O)N(C8=O)C9=CC=C(C=C9)C(=O)C1=CC=CC=C1
InChI: InChI=1S/C53H40N2O8/c56-44-28-38(63-30-31-10-4-1-5-11-31)24-25-40(44)45-39-26-27-41-46(52(61)54(50(41)59)36-20-16-34(17-21-36)48(57)32-12-6-2-7-13-32)42(39)29-43-47(45)53(62)55(51(43)60)37-22-18-35(19-23-37)49(58)33-14-8-3-9-15-33/h1-26,28,41-43,45-47,56H,27,29-30H2/t41-,42+,43+,45+,46-,47+/m0/s1
SMILES: C[C@@H](C(=O)NCC1=CN=CC=C1)N2C(=O)[C@@H]3CC=CC[C@@H]3C2=O
InChI: InChI=1S/C17H19N3O3/c1-11(15(21)19-10-12-5-4-8-18-9-12)20-16(22)13-6-2-3-7-14(13)17(20)23/h2-5,8-9,11,13-14H,6-7,10H2,1H3,(H,19,21)/t11-,13-,14+/m0/s1
SMILES: CCO[C@H]1CC2=CC=CC=C2[C@H]1NC3=C(N=C(N(C3=O)C)C4=CN=C(C=C4C)N(C)C)C
InChI: InChI=1S/C25H31N5O2/c1-7-32-20-13-17-10-8-9-11-18(17)23(20)28-22-16(3)27-24(30(6)25(22)31)19-14-26-21(29(4)5)12-15(19)2/h8-12,14,20,23,28H,7,13H2,1-6H3/t20-,23+/m0/s1
SMILES: CCC\1CCC2C(C(C(C3(O2)CCC(C(O3)CC(CC)O)C)C)OC(=O)/C=C/C(C(C(C(=O)C(C(C(C(=O)[C@@]([C@@H](C(C/C=C/C=C1)C)O)(C)O)C)O)C)C)C)C)C
InChI: InChI=1S/C47H78O10/c1-13-36-19-17-15-16-18-29(5)44(52)46(12,54)45(53)34(10)42(51)33(9)41(50)31(7)30(6)27(3)20-23-40(49)55-43-32(8)38(22-21-36)56-47(35(43)11)25-24-28(4)39(57-47)26-37(48)14-2/h15-17,19-20,23,27-39,42-44,48,51-52,54H,13-14,18,21-22,24-26H2,1-12H3/b16-15+,19-17+,23-20+/t27?,28?,29?,30?,31?,32?,33?,34?,35?,36?,37?,38?,39?,42?,43?,44-,46+,47?/m1/s1
SMILES: C1[C@]23[C@H]4C=C[C@@H]([C@@]2(CO1)[C@H]5[C@@H]3O5)N6N4C(=O)N(C6=O)C7=CC=CC=C7
InChI: InChI=1S/C18H15N3O4/c22-15-19(10-4-2-1-3-5-10)16(23)21-12-7-6-11(20(15)21)17-8-24-9-18(12,17)14-13(17)25-14/h1-7,11-14H,8-9H2/t11-,12+,13+,14-,17-,18+
SMILES: CC1=C(C[C@H]([C@@H](C1)C(=O)NCC2=CC=C(C=C2)OC)C(=O)O)C
InChI: InChI=1S/C18H23NO4/c1-11-8-15(16(18(21)22)9-12(11)2)17(20)19-10-13-4-6-14(23-3)7-5-13/h4-7,15-16H,8-10H2,1-3H3,(H,19,20)(H,21,22)/t15-,16-/m1/s1
SMILES: C1C[C@H]2CC[C@@]34[C@@H]2[C@@H]([C@@H](O3)C=C4)C(=O)C1
InChI: InChI=1S/C13H16O2/c14-9-3-1-2-8-4-6-13-7-5-10(15-13)11(9)12(8)13/h5,7-8,10-12H,1-4,6H2/t8-,10-,11+,12-,13+/m0/s1
SMILES: C[C@@H]1CCC2=C(C1)SC3=C2C(=O)N(C=N3)CC(=O)NC(=O)N[C@H]4CCCC[C@@H]4C
InChI: InChI=1S/C21H28N4O3S/c1-12-7-8-14-16(9-12)29-19-18(14)20(27)25(11-22-19)10-17(26)24-21(28)23-15-6-4-3-5-13(15)2/h11-13,15H,3-10H2,1-2H3,(H2,23,24,26,28)/t12-,13+,15+/m1/s1
SMILES: C[C@@]1(CO[C@@H](C([C@H]1NC)O)O[C@H]2[C@@H](C[C@@H]([C@H]([C@@H]2O)O[C@@H]3[C@@H](CC=C(O3)CN)N)N)N)O
InChI: InChI=1S/C19H37N5O7/c1-19(27)7-28-18(13(26)16(19)24-2)31-15-11(23)5-10(22)14(12(15)25)30-17-9(21)4-3-8(6-20)29-17/h3,9-18,24-27H,4-7,20-23H2,1-2H3/t9-,10+,11-,12+,13?,14-,15+,16-,17-,18-,19+/m1/s1
SMILES: CC(=O)O[C@H]1[C@H](O[C@H]2[C@@H]1OC(O2)(C)C)[C@H]3CS3
InChI: InChI=1S/C11H16O5S/c1-5(12)13-8-7(6-4-17-6)14-10-9(8)15-11(2,3)16-10/h6-10H,4H2,1-3H3/t6-,7-,8+,9-,10-/m1/s1
SMILES: COC1=C2[C@@H]3CCCC[C@@H]3O[C@H](C2=C(C=C1)OC)C4=CC=CC=C4[N+](=O)[O-]
InChI: InChI=1S/C21H23NO5/c1-25-17-11-12-18(26-2)20-19(17)14-8-4-6-10-16(14)27-21(20)13-7-3-5-9-15(13)22(23)24/h3,5,7,9,11-12,14,16,21H,4,6,8,10H2,1-2H3/t14-,16+,21+/m1/s1
SMILES: C1C=C[C@@H]2[C@@H]1[C@H](NC3=C2C=CC(=C3Cl)Cl)C4=CC=C(C=C4)[N+](=O)[O-]
InChI: InChI=1S/C18H14Cl2N2O2/c19-15-9-8-14-12-2-1-3-13(12)17(21-18(14)16(15)20)10-4-6-11(7-5-10)22(23)24/h1-2,4-9,12-13,17,21H,3H2/t12-,13-,17-/m1/s1
SMILES: C[C@@H]1CCCC[C@@H]1NC(=O)C[NH+]2CCC[C@@H](C2)C3=NC4=CC=CC=C4S3
InChI: InChI=1S/C21H29N3OS/c1-15-7-2-3-9-17(15)22-20(25)14-24-12-6-8-16(13-24)21-23-18-10-4-5-11-19(18)26-21/h4-5,10-11,15-17H,2-3,6-9,12-14H2,1H3,(H,22,25)/p+1/t15-,16+,17+/m1/s1
SMILES: C[C@@]12CC[C@H]3[C@]([C@@]14[C@H](O4)C(=O)O[C@H]2C5=COC=C5)(C(=O)C(=C6[C@@]37COC(=O)C[C@@H]7OC6(C)C)O)C
InChI: InChI=1S/C26H28O9/c1-22(2)17-16(28)18(29)24(4)13(25(17)11-32-15(27)9-14(25)34-22)5-7-23(3)19(12-6-8-31-10-12)33-21(30)20-26(23,24)35-20/h6,8,10,13-14,19-20,28H,5,7,9,11H2,1-4H3/t13-,14-,19-,20+,23-,24-,25-,26+/m0/s1
SMILES: CC1=CC=C(C=C1)S(=O)(=O)OC[C@@H]2[C@H](OC(O2)(C)C)[C@@H](CO)O
InChI: InChI=1S/C15H22O7S/c1-10-4-6-11(7-5-10)23(18,19)20-9-13-14(12(17)8-16)22-15(2,3)21-13/h4-7,12-14,16-17H,8-9H2,1-3H3/t12-,13-,14-/m1/s1
SMILES: CC1=CN(C(=O)N(C1=O)[N+](=O)[O-])[C@H]2C[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/C22H39N3O8Si2/c1-13(2)34(14(3)4)30-12-19-18(32-35(33-34,15(5)6)16(7)8)10-20(31-19)23-11-17(9)21(26)24(22(23)27)25(28)29/h11,13-16,18-20H,10,12H2,1-9H3/t18-,19+,20+/m0/s1
SMILES: CC1=CC[C@@H]([C@@H]/2[C@H]1C[C@@H]([C@@]3(C=C[C@@](O3)(/C(=C2)/C(=O)OCC4=CC=CC=C4)OC)C)OC(=O)NC5=CC=CC=C5)C(C)C
InChI: InChI=1S/C35H41NO6/c1-23(2)27-17-16-24(3)28-21-31(41-33(38)36-26-14-10-7-11-15-26)34(4)18-19-35(39-5,42-34)30(20-29(27)28)32(37)40-22-25-12-8-6-9-13-25/h6-16,18-20,23,27-29,31H,17,21-22H2,1-5H3,(H,36,38)/b30-20-/t27-,28+,29-,31+,34+,35-/m1/s1
SMILES: CC1=CC(=CC(=C1)N2C(=O)[C@H]3[C@@H](C2=O)[C@H](N4[C@H]3C5=CC=CC=C5C=C4)C(=O)N)C
InChI: InChI=1S/C23H21N3O3/c1-12-9-13(2)11-15(10-12)26-22(28)17-18(23(26)29)20(21(24)27)25-8-7-14-5-3-4-6-16(14)19(17)25/h3-11,17-20H,1-2H3,(H2,24,27)/t17-,18+,19-,20-/m0/s1
SMILES: CC[C@H](C)N1C(=O)[C@@H](C(=O)NC1=S)C=N[C@H]2CCCC[C@@H]2[NH3+]
InChI: InChI=1S/C15H24N4O2S/c1-3-9(2)19-14(21)10(13(20)18-15(19)22)8-17-12-7-5-4-6-11(12)16/h8-12H,3-7,16H2,1-2H3,(H,18,20,22)/p+1/t9-,10+,11-,12-/m0/s1
SMILES: C[C@@H]1[C@@H]([C@@H]([C@@H]([C@@H](O1)NC2=CC(=C(C=C2)C(=O)O)[N+](=O)[O-])O)O)O
InChI: InChI=1S/C13H16N2O8/c1-5-9(16)10(17)11(18)12(23-5)14-6-2-3-7(13(19)20)8(4-6)15(21)22/h2-5,9-12,14,16-18H,1H3,(H,19,20)/t5-,9+,10+,11+,12-/m1/s1
SMILES: CCC1=C2C(=CC=C1)[C@]3([C@H]4[C@@H]([C@H]([NH2+]3)CC5=CC=CC=C5)C(=O)N(C4=O)C6CCCCCC6)C(=O)N2
InChI: InChI=1S/C29H33N3O3/c1-2-19-13-10-16-21-25(19)30-28(35)29(21)24-23(22(31-29)17-18-11-6-5-7-12-18)26(33)32(27(24)34)20-14-8-3-4-9-15-20/h5-7,10-13,16,20,22-24,31H,2-4,8-9,14-15,17H2,1H3,(H,30,35)/p+1/t22-,23-,24+,29+/m1/s1
SMILES: CCOC(=O)N1CC=C2[C@@H](C1)[C@@H](C(C(=C2C#N)N)(C#N)C#N)C3=CC=CC=C3F
InChI: InChI=1S/C21H18FN5O2/c1-2-29-20(28)27-8-7-13-15(9-23)19(26)21(11-24,12-25)18(16(13)10-27)14-5-3-4-6-17(14)22/h3-7,16,18H,2,8,10,26H2,1H3/t16-,18+/m1/s1
SMILES: C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)[C@@H](C[C@@H]4[C@@]3(CCC(=O)C4)C)CCCC5=CC(=C(C=C5)OCCCC(=O)N(C)C)C(=O)OC
InChI: InChI=1S/C36H53NO6/c1-35-17-15-26(38)22-25(35)21-24(33-28-12-14-31(39)36(28,2)18-16-29(33)35)9-6-8-23-11-13-30(27(20-23)34(41)42-5)43-19-7-10-32(40)37(3)4/h11,13,20,24-25,28-29,31,33,39H,6-10,12,14-19,21-22H2,1-5H3/t24-,25+,28+,29+,31+,33+,35+,36+/m1/s1
SMILES: CC(=O)O[C@@H]1[C@H](O[C@H]2[C@@H]1OC(O2)(C)C)[C@H]3COC(O3)(C)C
InChI: InChI=1S/C14H22O7/c1-7(15)17-10-9(8-6-16-13(2,3)19-8)18-12-11(10)20-14(4,5)21-12/h8-12H,6H2,1-5H3/t8-,9-,10-,11-,12-/m1/s1
SMILES: CC1CCN(CC1)CC(=O)N2[C@H]([C@H]3CCC/C(=C\C4=CC=CC=C4)/C3=N2)C5=CC=CC=C5
InChI: InChI=1S/C28H33N3O/c1-21-15-17-30(18-16-21)20-26(32)31-28(23-11-6-3-7-12-23)25-14-8-13-24(27(25)29-31)19-22-9-4-2-5-10-22/h2-7,9-12,19,21,25,28H,8,13-18,20H2,1H3/b24-19+/t25-,28-/m0/s1
SMILES: C1CC1NC(=O)[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C(N=CN=C43)NCCC5=C(NC6=CC=CC=C65)C7=CC=CC=C7)O)O
InChI: InChI=1S/C29H29N7O4/c37-23-24(38)29(40-25(23)28(39)34-17-10-11-17)36-15-33-22-26(31-14-32-27(22)36)30-13-12-19-18-8-4-5-9-20(18)35-21(19)16-6-2-1-3-7-16/h1-9,14-15,17,23-25,29,35,37-38H,10-13H2,(H,34,39)(H,30,31,32)/t23-,24+,25-,29+/m0/s1
SMILES: CC(=O)OCC(=O)[C@@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@@H]4[C@@]3(CCC(=O)C4)C)C
InChI: InChI=1S/C23H34O4/c1-14(24)27-13-21(26)20-7-6-18-17-5-4-15-12-16(25)8-10-22(15,2)19(17)9-11-23(18,20)3/h15,17-20H,4-13H2,1-3H3/t15-,17-,18-,19-,20-,22-,23-/m0/s1
SMILES: CCC1=CC=CC=C1N2[C@@H]([C@@]34C=C[C@@H](O3)[C@@H]([C@H]4C2=O)C(=O)NC5=CC=CC=C5)C(=O)NC6CCCCC6
InChI: InChI=1S/C30H33N3O4/c1-2-19-11-9-10-16-22(19)33-26(28(35)32-21-14-7-4-8-15-21)30-18-17-23(37-30)24(25(30)29(33)36)27(34)31-20-12-5-3-6-13-20/h3,5-6,9-13,16-18,21,23-26H,2,4,7-8,14-15H2,1H3,(H,31,34)(H,32,35)/t23-,24+,25+,26-,30+/m1/s1
SMILES: CCCCN1C[C@@H]([C@H]([C@@H]([C@H]1CO)O)O)N=[N+]=[N-]
InChI: InChI=1S/C10H20N4O3/c1-2-3-4-14-5-7(12-13-11)9(16)10(17)8(14)6-15/h7-10,15-17H,2-6H2,1H3/t7-,8+,9+,10+/m0/s1
SMILES: C[C@@]1([C@@H](N2[C@H](S1(=O)=O)CC2=O)C(=O)O)C(=O)N3CCN(CC3)C
InChI: InChI=1S/C13H19N3O6S/c1-13(12(20)15-5-3-14(2)4-6-15)10(11(18)19)16-8(17)7-9(16)23(13,21)22/h9-10H,3-7H2,1-2H3,(H,18,19)/t9-,10+,13-/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)NCC(=O)NC)C
InChI: InChI=1S/C15H24N2O7/c1-14(2)21-8-9(22-14)11-13(24-15(3,4)23-11)20-10(8)12(19)17-6-7(18)16-5/h8-11,13H,6H2,1-5H3,(H,16,18)(H,17,19)/t8-,9-,10-,11-,13+/m1/s1
SMILES: C=CCN1CC[C@]23[C@@H]4/C(=N\NC(=O)[C@H](CC5=CC=CC=C5)NC(=O)CNC(=O)CNC(=O)[C@H](CC6=CC=C(C=C6)O)N)/CC[C@]2([C@H]1CC7=C3C(=C(C=C7)O)O4)O
InChI: InChI=1S/C41H47N7O8/c1-2-17-48-18-16-40-35-26-10-13-31(50)36(35)56-37(40)29(14-15-41(40,55)32(48)21-26)46-47-39(54)30(20-24-6-4-3-5-7-24)45-34(52)23-43-33(51)22-44-38(53)28(42)19-25-8-11-27(49)12-9-25/h2-13,28,30,32,37,49-50,55H,1,14-23,42H2,(H,43,51)(H,44,53)(H,45,52)(H,47,54)/b46-29-/t28-,30-,32+,37-,40-,41+/m0/s1
SMILES: CC[Si](CC)(CC)O[C@@H]1CO[Si](O[C@H]1COS(=O)(=O)C(F)(F)F)(C(C)(C)C)C(C)(C)C
InChI: InChI=1S/C19H39F3O6SSi2/c1-10-30(11-2,12-3)27-16-14-26-31(17(4,5)6,18(7,8)9)28-15(16)13-25-29(23,24)19(20,21)22/h15-16H,10-14H2,1-9H3/t15-,16+/m0/s1
SMILES: CC[C@@H]1C[C@@H]2[C@@H]3CC=C4C[C@H](CC[C@@]4([C@@H]3CC[C@@]2([C@H]1/C(=N/NC(=O)OCC)/C)C)C)O
InChI: InChI=1S/C26H42N2O3/c1-6-17-14-22-20-9-8-18-15-19(29)10-12-25(18,4)21(20)11-13-26(22,5)23(17)16(3)27-28-24(30)31-7-2/h8,17,19-23,29H,6-7,9-15H2,1-5H3,(H,28,30)/b27-16+/t17-,19+,20-,21-,22-,23+,25+,26+/m1/s1
SMILES: C[C@@H]1CCC[C@@H]([C@@H]1C)NC(=S)NNC(=O)/C=C/C2=CC(=C(C=C2OC)OC)OC
InChI: InChI=1S/C21H31N3O4S/c1-13-7-6-8-16(14(13)2)22-21(29)24-23-20(25)10-9-15-11-18(27-4)19(28-5)12-17(15)26-3/h9-14,16H,6-8H2,1-5H3,(H,23,25)(H2,22,24,29)/b10-9+/t13-,14-,16+/m1/s1
SMILES: C[C@]12CCCC[C@H]1[C@@H]2C(=O)NN=CC3=CC(=C(C=C3)OCC4=CC=C(C=C4)[N+](=O)[O-])OC
InChI: InChI=1S/C24H27N3O5/c1-24-12-4-3-5-19(24)22(24)23(28)26-25-14-17-8-11-20(21(13-17)31-2)32-15-16-6-9-18(10-7-16)27(29)30/h6-11,13-14,19,22H,3-5,12,15H2,1-2H3,(H,26,28)/t19-,22+,24-/m0/s1
SMILES: CCCCC/C=C\C/C=C\C=C\C=C\[C@H]1[C@@H](O1)CCCC(=O)OC
InChI: InChI=1S/C21H32O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-16-19-20(24-19)17-15-18-21(22)23-2/h7-8,10-14,16,19-20H,3-6,9,15,17-18H2,1-2H3/b8-7-,11-10-,13-12+,16-14+/t19-,20-/m0/s1
SMILES: CC(=O)O[C@@H]1C=CC2=C([C@@H]1OC(=O)C)C(=NN=C2C(=O)OC)C(=O)OC
InChI: InChI=1S/C16H16N2O8/c1-7(19)25-10-6-5-9-11(14(10)26-8(2)20)13(16(22)24-4)18-17-12(9)15(21)23-3/h5-6,10,14H,1-4H3/t10-,14-/m1/s1
SMILES: CC1=CSC(=N1)NC(=O)N[C@@H]2CC[C@H](C[C@H]2CN3CCC[C@H](C3)CC4=CC=C(C=C4)F)N(C)C(=O)C
InChI: InChI=1S/C27H38FN5O2S/c1-18-17-36-27(29-18)31-26(35)30-25-11-10-24(32(3)19(2)34)14-22(25)16-33-12-4-5-21(15-33)13-20-6-8-23(28)9-7-20/h6-9,17,21-22,24-25H,4-5,10-16H2,1-3H3,(H2,29,30,31,35)/t21-,22-,24+,25+/m0/s1
SMILES: C[C@]12CCNC(=O)C=C1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3C[C@H](C4=O)Br)C
InChI: InChI=1S/C19H26BrNO2/c1-18-7-8-21-16(22)9-11(18)3-4-12-13(18)5-6-19(2)14(12)10-15(20)17(19)23/h9,12-15H,3-8,10H2,1-2H3,(H,21,22)/t12-,13+,14+,15-,18+,19+/m1/s1
SMILES: C[C@@H]1C[C@@H]([C@@]2([C@@H]1[C@@H]3C[C@H]4[C@@]5(O4)CC[C@@H](C[C@@]5([C@@H]3CC2)C)O)C)C(=O)C
InChI: InChI=1S/C22H34O3/c1-12-9-17(13(2)23)20(3)7-6-16-15(19(12)20)10-18-22(25-18)8-5-14(24)11-21(16,22)4/h12,14-19,24H,5-11H2,1-4H3/t12-,14+,15-,16-,17-,18+,19+,20-,21-,22+/m1/s1
SMILES: CCOC(=O)C1=C(SC(=C1C2=CC=C(C=C2)Cl)C)NC(=O)[C@@H]3CC=CC[C@H]3C(=O)O
InChI: InChI=1S/C22H22ClNO5S/c1-3-29-22(28)18-17(13-8-10-14(23)11-9-13)12(2)30-20(18)24-19(25)15-6-4-5-7-16(15)21(26)27/h4-5,8-11,15-16H,3,6-7H2,1-2H3,(H,24,25)(H,26,27)/t15-,16-/m1/s1
SMILES: CC(=O)N([C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)C2=N[C@@H]3[C@@H]([C@H]([C@H]([C@@]3(O2)COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C
InChI: InChI=1S/C31H40N2O19/c1-12(34)33(29-26(49-19(8)41)23(46-16(5)38)22(45-15(4)37)21(51-29)10-43-13(2)35)30-32-27-24(47-17(6)39)25(48-18(7)40)28(50-20(9)42)31(27,52-30)11-44-14(3)36/h21-29H,10-11H2,1-9H3/t21-,22-,23+,24-,25-,26-,27-,28-,29+,31-/m1/s1
SMILES: C[C@]12CC[C@H]3[C@H]([C@@H]1C[C@H](C2=O)O)CC[C@@H]4[C@@]3(CO[C@H](C4)O)C
InChI: InChI=1S/C18H28O4/c1-17-6-5-12-11(13(17)8-14(19)16(17)21)4-3-10-7-15(20)22-9-18(10,12)2/h10-15,19-20H,3-9H2,1-2H3/t10-,11+,12-,13-,14+,15+,17-,18-/m0/s1
SMILES: C[C@@H]([C@@H]1[C@@H](N(C1=O)C2=CC=C(C=C2)OC)/C=C/OC)O
InChI: InChI=1S/C15H19NO4/c1-10(17)14-13(8-9-19-2)16(15(14)18)11-4-6-12(20-3)7-5-11/h4-10,13-14,17H,1-3H3/b9-8+/t10-,13-,14+/m0/s1