EdisonScientific/glyph-datasets huggingface dataset:
SMILES: CCOC(=O)[C@]1([C@@H]2[C@@H]([C@@H]([NH2+]1)C3=CC=C(C=C3)N(C)C)C(=O)N(C2=O)C)C4=CC=CC=C4
InChI: InChI=1S/C24H27N3O4/c1-5-31-23(30)24(16-9-7-6-8-10-16)19-18(21(28)27(4)22(19)29)20(25-24)15-11-13-17(14-12-15)26(2)3/h6-14,18-20,25H,5H2,1-4H3/p+1/t18-,19+,20-,24+/m0/s1
SMILES: CC(C)[C@@H]1CCC2(C1[C@H]3CCC4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@@]3(CC2)C)C)(C)C)NNC6=CC=CC=C6)C)C(=O)O
InChI: InChI=1S/C36H56N2O2/c1-23(2)25-15-20-36(31(39)40)22-21-34(6)26(30(25)36)13-14-28-33(5)18-17-29(38-37-24-11-9-8-10-12-24)32(3,4)27(33)16-19-35(28,34)7/h8-12,23,25-30,37-38H,13-22H2,1-7H3,(H,39,40)/t25-,26+,27-,28?,29-,30?,33-,34+,35+,36?/m0/s1
SMILES: CC1=C[C@@H]([C@@H]2C[C@H]1C2(C)C)C3=C(C=C(C=C3OC)OC)OC
InChI: InChI=1S/C19H26O3/c1-11-7-13(15-10-14(11)19(15,2)3)18-16(21-5)8-12(20-4)9-17(18)22-6/h7-9,13-15H,10H2,1-6H3/t13-,14+,15-/m0/s1
SMILES: CCOC1=CC=C(C=C1)C(=O)NCC(=O)NNC(=S)N[C@@H]2CCC[C@@H]([C@@H]2C)C
InChI: InChI=1S/C20H30N4O3S/c1-4-27-16-10-8-15(9-11-16)19(26)21-12-18(25)23-24-20(28)22-17-7-5-6-13(2)14(17)3/h8-11,13-14,17H,4-7,12H2,1-3H3,(H,21,26)(H,23,25)(H2,22,24,28)/t13-,14-,17+/m0/s1
SMILES: CCCCCCCCC#CC1=CC2=CN(C(=O)N=C2O1)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O
InChI: InChI=1S/C21H28N2O6/c1-2-3-4-5-6-7-8-9-10-15-11-14-12-23(21(27)22-19(14)28-15)20-18(26)17(25)16(13-24)29-20/h11-12,16-18,20,24-26H,2-8,13H2,1H3/t16-,17-,18-,20-/m1/s1
SMILES: CC1=CC=C(C=C1)S(=O)(=O)N[C@H]2[C@@H]3N(C2=O)[C@H](C(S3)(C)C)C(=O)OCC4=CC=CC=C4
InChI: InChI=1S/C22H24N2O5S2/c1-14-9-11-16(12-10-14)31(27,28)23-17-19(25)24-18(22(2,3)30-20(17)24)21(26)29-13-15-7-5-4-6-8-15/h4-12,17-18,20,23H,13H2,1-3H3/t17-,18+,20-/m1/s1
SMILES: CC1=C(SC(=C1C(=O)N)NC(=O)[C@@H]2CC=CC[C@H]2C(=O)O)C
InChI: InChI=1S/C15H18N2O4S/c1-7-8(2)22-14(11(7)12(16)18)17-13(19)9-5-3-4-6-10(9)15(20)21/h3-4,9-10H,5-6H2,1-2H3,(H2,16,18)(H,17,19)(H,20,21)/t9-,10-/m1/s1
SMILES: CCON=C1C[C@@H]([C@@]2([C@@H]3C1=C[C@@H]([C@H]([C@@H]3C4=C(O2)C=CC(=C4)OCC=C)CCCCO)CCCCO)OCC=C)SC5=CC=CC=C5
InChI: InChI=1S/C38H49NO6S/c1-4-22-42-28-18-19-34-32(25-28)36-30(17-11-13-21-41)27(14-10-12-20-40)24-31-33(39-44-6-3)26-35(46-29-15-8-7-9-16-29)38(45-34,37(31)36)43-23-5-2/h4-5,7-9,15-16,18-19,24-25,27,30,35-37,40-41H,1-2,6,10-14,17,20-23,26H2,3H3/t27-,30+,35-,36+,37+,38+/m0/s1
SMILES: C1[C@H]([C@@H]([C@H]([C@@H]([C@H]1N)OCCCCC2=CN(N=N2)C3=CC4=C(N=C5C=C(C=CC5=C4C=C3)N6C=C(N=N6)CCCCO[C@@H]7[C@H](C[C@H]([C@@H]([C@H]7O)O)N)N)C8=CC=CC=C8)O)O)N
InChI: InChI=1S/C43H55N11O6/c44-32-20-34(46)42(40(57)38(32)55)59-16-6-4-10-25-22-53(51-49-25)27-12-14-29-30-15-13-28(19-36(30)48-37(31(29)18-27)24-8-2-1-3-9-24)54-23-26(50-52-54)11-5-7-17-60-43-35(47)21-33(45)39(56)41(43)58/h1-3,8-9,12-15,18-19,22-23,32-35,38-43,55-58H,4-7,10-11,16-17,20-21,44-47H2/t32-,33-,34+,35+,38+,39+,40-,41-,42-,43-/m1/s1
SMILES: C[C@@H]1CCC[C@@H]([C@@H]1C)NC(=O)COC(=O)CSC2=CC3=CC=CC=C3C=C2
InChI: InChI=1S/C22H27NO3S/c1-15-6-5-9-20(16(15)2)23-21(24)13-26-22(25)14-27-19-11-10-17-7-3-4-8-18(17)12-19/h3-4,7-8,10-12,15-16,20H,5-6,9,13-14H2,1-2H3,(H,23,24)/t15-,16-,20+/m1/s1
SMILES: C1[C@@H]([C@@H]([C@H]([C@@H]1O)/C=C/C(COC2=CC(=CC=C2)Cl)(F)F)C/C=C\CCCC(=O)O)O
InChI: InChI=1S/C22H27ClF2O5/c23-15-6-5-7-16(12-15)30-14-22(24,25)11-10-18-17(19(26)13-20(18)27)8-3-1-2-4-9-21(28)29/h1,3,5-7,10-12,17-20,26-27H,2,4,8-9,13-14H2,(H,28,29)/b3-1-,11-10+/t17-,18-,19+,20-/m1/s1
SMILES: CC1=C(OC=N1)C2=NN=C(N2C)SCCC(C)N3C[C@@H]4C[C@@]4(C3)C5=CC=C(C=C5)C(F)(F)F
InChI: InChI=1S/C23H26F3N5OS/c1-14(8-9-33-21-29-28-20(30(21)3)19-15(2)27-13-32-19)31-11-18-10-22(18,12-31)16-4-6-17(7-5-16)23(24,25)26/h4-7,13-14,18H,8-12H2,1-3H3/t14?,18-,22+/m0/s1
SMILES: C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(C[C@H]([C@@H](C5(C)C)OC)O)C)C)[C@@H]2[C@H]1C)C)C(=O)O
InChI: InChI=1S/C31H50O4/c1-18-11-14-31(26(33)34)16-15-29(6)20(24(31)19(18)2)9-10-23-28(5)17-21(32)25(35-8)27(3,4)22(28)12-13-30(23,29)7/h9,18-19,21-25,32H,10-17H2,1-8H3,(H,33,34)/t18-,19+,21-,22+,23-,24+,25+,28+,29-,30-,31+/m1/s1
SMILES: CC1=C(C(=CC=C1)NC(=O)C2=CC(=CC=C2)N3C(=O)[C@@H]4[C@H]5C[C@@H]([C@@H]4C3=O)C(=C5)C)C
InChI: InChI=1S/C25H24N2O3/c1-13-6-4-9-20(15(13)3)26-23(28)16-7-5-8-18(11-16)27-24(29)21-17-10-14(2)19(12-17)22(21)25(27)30/h4-11,17,19,21-22H,12H2,1-3H3,(H,26,28)/t17-,19-,21-,22+/m1/s1
SMILES: C1=CC=C(C=C1)COCC2=C[C@H]([C@H]([C@H]2O)O)OCC3=CC=CC=C3
InChI: InChI=1S/C20H22O4/c21-19-17(14-23-12-15-7-3-1-4-8-15)11-18(20(19)22)24-13-16-9-5-2-6-10-16/h1-11,18-22H,12-14H2/t18-,19+,20-/m1/s1
SMILES: CC1=C(C(=C(S1)NC(=O)[C@@H]2CC=CC[C@H]2C(=O)[O-])C(=O)OC)C3=CC=C(C=C3)C(C)C
InChI: InChI=1S/C24H27NO5S/c1-13(2)15-9-11-16(12-10-15)19-14(3)31-22(20(19)24(29)30-4)25-21(26)17-7-5-6-8-18(17)23(27)28/h5-6,9-13,17-18H,7-8H2,1-4H3,(H,25,26)(H,27,28)/p-1/t17-,18-/m1/s1
SMILES: C[C@@]1(C[C@]1(C)S(=O)(=O)C2=CC=CC=C2)S(=O)(=O)C3=CC=CC=C3
InChI: InChI=1S/C17H18O4S2/c1-16(22(18,19)14-9-5-3-6-10-14)13-17(16,2)23(20,21)15-11-7-4-8-12-15/h3-12H,13H2,1-2H3/t16-,17-/m0/s1
SMILES: COCCOC(=O)[C@H]1[C@@H](N2C(=NC(=N2)C3=CC=C(C=C3)F)NC1=C)C4=CC=CC=C4
InChI: InChI=1S/C22H21FN4O3/c1-14-18(21(28)30-13-12-29-2)19(15-6-4-3-5-7-15)27-22(24-14)25-20(26-27)16-8-10-17(23)11-9-16/h3-11,18-19H,1,12-13H2,2H3,(H,24,25,26)/t18-,19+/m1/s1
SMILES: C[C@H]1[C@H](O[C@H](O[C@H]1C2=CC=C(C=C2)CO)C3=CC=CC(=C3)C4=CC=CC(=C4)CNC(=O)NC56CC7CC(C5)CC(C7)C6)CSC8=NC=CN8C
InChI: InChI=1S/C41H48N4O4S/c1-26-36(25-50-40-42-13-14-45(40)2)48-38(49-37(26)32-11-9-27(24-46)10-12-32)35-8-4-7-34(19-35)33-6-3-5-28(18-33)23-43-39(47)44-41-20-29-15-30(21-41)17-31(16-29)22-41/h3-14,18-19,26,29-31,36-38,46H,15-17,20-25H2,1-2H3,(H2,43,44,47)/t26-,29?,30?,31?,36+,37+,38+,41?/m0/s1
SMILES: C/C(=N\NC(=O)C1=CNC2=CC=CC=C21)/[C@H]3C[C@H]4CC[C@@H]3C4
InChI: InChI=1S/C18H21N3O/c1-11(15-9-12-6-7-13(15)8-12)20-21-18(22)16-10-19-17-5-3-2-4-14(16)17/h2-5,10,12-13,15,19H,6-9H2,1H3,(H,21,22)/b20-11+/t12-,13+,15+/m0/s1
SMILES: C[C@]1([C@H](O1)C2=CC=C(C=C2)C(=O)O)C3=CC4=C(C=C3)OC(CC4(C)C)(C)C
InChI: InChI=1S/C23H26O4/c1-21(2)13-22(3,4)26-18-11-10-16(12-17(18)21)23(5)19(27-23)14-6-8-15(9-7-14)20(24)25/h6-12,19H,13H2,1-5H3,(H,24,25)/t19-,23-/m1/s1
SMILES: CC(C)(C)OC(=O)N[C@H]1CCCC[C@@H]1NC(=O)[C@H](CC2=CC=CC=C2)CC(C[C@@H](CC3=CC=CC=C3)C(=O)N[C@H]4CCCC[C@@H]4NC(=O)OC(C)(C)C)O
InChI: InChI=1S/C43H64N4O7/c1-42(2,3)53-40(51)46-36-23-15-13-21-34(36)44-38(49)31(25-29-17-9-7-10-18-29)27-33(48)28-32(26-30-19-11-8-12-20-30)39(50)45-35-22-14-16-24-37(35)47-41(52)54-43(4,5)6/h7-12,17-20,31-37,48H,13-16,21-28H2,1-6H3,(H,44,49)(H,45,50)(H,46,51)(H,47,52)/t31-,32-,34+,35+,36+,37+/m1/s1
SMILES: C[C@]1([C@](N(C(=O)O1)CC2=CC=CC=N2)(C)O)CCC3=CC=CC=C3
InChI: InChI=1S/C19H22N2O3/c1-18(12-11-15-8-4-3-5-9-15)19(2,23)21(17(22)24-18)14-16-10-6-7-13-20-16/h3-10,13,23H,11-12,14H2,1-2H3/t18-,19+/m1/s1
SMILES: CC(C)(C)N1[C@@H]([C@H](S1(=O)=O)SC2=CC=CC=C2)C3=CC=CC=C3
InChI: InChI=1S/C18H21NO2S2/c1-18(2,3)19-16(14-10-6-4-7-11-14)17(23(19,20)21)22-15-12-8-5-9-13-15/h4-13,16-17H,1-3H3/t16-,17+/m1/s1
SMILES: C=CC(=O)OC1=CC=CC(=C1)N2C(=O)[C@H]3[C@H](C2=O)C4C5=CC=CC=C5C3C6=CC=CC=C46
InChI: InChI=1S/C27H19NO4/c1-2-21(29)32-16-9-7-8-15(14-16)28-26(30)24-22-17-10-3-4-11-18(17)23(25(24)27(28)31)20-13-6-5-12-19(20)22/h2-14,22-25H,1H2/t22?,23?,24-,25-/m1/s1
SMILES: CC1=C[C@@H](OC(=O)C1)[C@H]2[C@@H]3C[C@@H](O2)CC/C(=C/C/C=C(\[C@H](CC(=O)O3)OC(=O)C)/C)/Cl
InChI: InChI=1S/C23H29ClO7/c1-13-9-19(30-21(26)10-13)23-20-11-17(29-23)8-7-16(24)6-4-5-14(2)18(28-15(3)25)12-22(27)31-20/h5-6,9,17-20,23H,4,7-8,10-12H2,1-3H3/b14-5-,16-6-/t17-,18-,19+,20-,23-/m0/s1
SMILES: CC1=C(C=C(C=C1)NC(=O)[C@@H]2[C@H]3CC[C@@H]([C@@H]2C(=O)O)O3)F
InChI: InChI=1S/C15H16FNO4/c1-7-2-3-8(6-9(7)16)17-14(18)12-10-4-5-11(21-10)13(12)15(19)20/h2-3,6,10-13H,4-5H2,1H3,(H,17,18)(H,19,20)/t10-,11+,12-,13+/m1/s1
SMILES: C[C@]1(C=C(C(=O)[C@]([C@@H]1[N+](=O)[O-])(C2=CC=CC=C2)[N+](=O)[O-])C3=CC=CC=C3)[N+](=O)[O-]
InChI: InChI=1S/C19H15N3O7/c1-18(21(26)27)12-15(13-8-4-2-5-9-13)16(23)19(22(28)29,17(18)20(24)25)14-10-6-3-7-11-14/h2-12,17H,1H3/t17-,18-,19+/m1/s1
SMILES: CC1=C(C[C@]2([C@@H](C1)C3=CC=CC=C3N(C2=O)C)[N+](=O)[O-])C
InChI: InChI=1S/C16H18N2O3/c1-10-8-13-12-6-4-5-7-14(12)17(3)15(19)16(13,18(20)21)9-11(10)2/h4-7,13H,8-9H2,1-3H3/t13-,16+/m0/s1
SMILES: C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2/C(=N/N)/CC4=C/C(=N\N)/CC[C@]34C)C
InChI: InChI=1S/C27H46N4/c1-17(2)7-6-8-18(3)21-9-10-22-25-23(12-14-27(21,22)5)26(4)13-11-20(30-28)15-19(26)16-24(25)31-29/h15,17-18,21-23,25H,6-14,16,28-29H2,1-5H3/b30-20-,31-24+/t18-,21-,22+,23+,25+,26+,27-/m1/s1
SMILES: CC(C)N1C(=O)[C@@H]2[C@@H](NN([C@H]2C1=O)CC3=CC=CC=C3)C4=CC=C(C=C4)[N+](=O)[O-]
InChI: InChI=1S/C21H22N4O4/c1-13(2)24-20(26)17-18(15-8-10-16(11-9-15)25(28)29)22-23(19(17)21(24)27)12-14-6-4-3-5-7-14/h3-11,13,17-19,22H,12H2,1-2H3/t17-,18+,19-/m1/s1
SMILES: C[C@@H]1CCCC[C@@H]1NC(=O)NC(=O)COC(=O)C2=CC=C(C=C2)C3SCCS3
InChI: InChI=1S/C20H26N2O4S2/c1-13-4-2-3-5-16(13)21-20(25)22-17(23)12-26-18(24)14-6-8-15(9-7-14)19-27-10-11-28-19/h6-9,13,16,19H,2-5,10-12H2,1H3,(H2,21,22,23,25)/t13-,16+/m1/s1
SMILES: CC(C)[C@]12C[C@H]3CCC[C@@]3(C(=O)N1CC4=CC=C(C=C4)OC)NC2=O
InChI: InChI=1S/C20H26N2O3/c1-13(2)20-11-15-5-4-10-19(15,21-17(20)23)18(24)22(20)12-14-6-8-16(25-3)9-7-14/h6-9,13,15H,4-5,10-12H2,1-3H3,(H,21,23)/t15-,19-,20+/m1/s1
SMILES: CC(=O)O[C@@H]1[C@H](O[C@H]([C@@H]([C@H]1OC(=O)C)OC(=O)C)OC(=O)C)CO[Si](C2=CC=CC=C2)(C3=CC=CC=C3)C(C)(C)C
InChI: InChI=1S/C30H38O10Si/c1-19(31)36-26-25(40-29(39-22(4)34)28(38-21(3)33)27(26)37-20(2)32)18-35-41(30(5,6)7,23-14-10-8-11-15-23)24-16-12-9-13-17-24/h8-17,25-29H,18H2,1-7H3/t25-,26-,27+,28-,29-/m1/s1
SMILES: CCOC(=O)[C@]1([C@H]2[C@@H]([C@@H]([NH2+]1)C3=CC=C(C=C3)O)C(=O)N(C2=O)C)C4=CC=CC=C4
InChI: InChI=1S/C22H22N2O5/c1-3-29-21(28)22(14-7-5-4-6-8-14)17-16(19(26)24(2)20(17)27)18(23-22)13-9-11-15(25)12-10-13/h4-12,16-18,23,25H,3H2,1-2H3/p+1/t16-,17-,18-,22+/m0/s1
SMILES: CC1(CC(=N[C@H]2CCCC[C@@H]2N=C3CC(=O)CC(C3)(C)C)CC(=O)C1)C
InChI: InChI=1S/C22H34N2O2/c1-21(2)11-15(9-17(25)13-21)23-19-7-5-6-8-20(19)24-16-10-18(26)14-22(3,4)12-16/h19-20H,5-14H2,1-4H3/t19-,20-/m0/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: C1[C@@H]2[C@H]([C@@H](C(=O)CN2C(=O)OCC3=CC=CC=C3)N=[N+]=[N-])O[C@@H](O1)C4=CC=CC=C4
InChI: InChI=1S/C21H20N4O5/c22-24-23-18-17(26)11-25(21(27)29-12-14-7-3-1-4-8-14)16-13-28-20(30-19(16)18)15-9-5-2-6-10-15/h1-10,16,18-20H,11-13H2/t16-,18-,19-,20-/m1/s1
SMILES: CCCCNC(=O)C[NH+]1CC[C@@]2(CCCC[C@@H]2[C@@H]1C3=C(C=CC(=C3)OC)OC)O
InChI: InChI=1S/C23H36N2O4/c1-4-5-13-24-21(26)16-25-14-12-23(27)11-7-6-8-19(23)22(25)18-15-17(28-2)9-10-20(18)29-3/h9-10,15,19,22,27H,4-8,11-14,16H2,1-3H3,(H,24,26)/p+1/t19-,22+,23-/m1/s1
SMILES: C1=CN(C(=O)N=C1N)[C@H]2[C@H]([C@@H]([C@H](O2)CO)N=[N+]=[N-])O
InChI: InChI=1S/C9H12N6O4/c10-5-1-2-15(9(18)12-5)8-7(17)6(13-14-11)4(3-16)19-8/h1-2,4,6-8,16-17H,3H2,(H2,10,12,18)/t4-,6-,7+,8-/m1/s1
SMILES: C[C@@H](C(=O)OC)O[C@H]1[C@@H](CCO1)[Se]C2=CC=CC=C2
InChI: InChI=1S/C14H18O4Se/c1-10(13(15)16-2)18-14-12(8-9-17-14)19-11-6-4-3-5-7-11/h3-7,10,12,14H,8-9H2,1-2H3/t10-,12+,14-/m0/s1
SMILES: C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C=CC4([C@@]3(CC[C@@H](C4)O)C)OO)C
InChI: InChI=1S/C27H46O3/c1-18(2)7-6-8-19(3)22-9-10-23-21-12-16-27(30-29)17-20(28)11-15-26(27,5)24(21)13-14-25(22,23)4/h12,16,18-24,28-29H,6-11,13-15,17H2,1-5H3/t19-,20+,21+,22-,23+,24+,25-,26-,27?/m1/s1
SMILES: C1CCC2(CC1)C(=O)N(C(=O)N2)CC(=O)N3CCC[C@@H]4[C@H]3CCCC4
InChI: InChI=1S/C19H29N3O3/c23-16(21-12-6-8-14-7-2-3-9-15(14)21)13-22-17(24)19(20-18(22)25)10-4-1-5-11-19/h14-15H,1-13H2,(H,20,25)/t14-,15-/m1/s1
SMILES: CCOC(C)O[C@H]1[C@H]([C@@H]([C@H]([C@@H](O[C@@H]1[C@@H](C)C=C)COCOC)O[Si](C(C)C)(C(C)C)C(C)C)C)OCC2=CC=CC=C2
InChI: InChI=1S/C34H60O7Si/c1-13-26(9)31-34(39-28(11)37-14-2)33(38-20-29-18-16-15-17-19-29)27(10)32(30(40-31)21-36-22-35-12)41-42(23(3)4,24(5)6)25(7)8/h13,15-19,23-28,30-34H,1,14,20-22H2,2-12H3/t26-,27+,28?,30-,31+,32+,33-,34+/m0/s1
SMILES: CCC/C=C/C=C\C(=O)O[C@@H]1[C@H]([C@@]2([C@@H]3C=C(C(=O)[C@H]3CC(=C[C@H]2[C@H]4[C@@]1(C4(C)C)OC(=O)C)CO)C)O)C
InChI: InChI=1S/C30H40O7/c1-7-8-9-10-11-12-24(33)36-27-18(3)29(35)22-13-17(2)25(34)21(22)14-20(16-31)15-23(29)26-28(5,6)30(26,27)37-19(4)32/h9-13,15,18,21-23,26-27,31,35H,7-8,14,16H2,1-6H3/b10-9+,12-11-/t18-,21+,22-,23+,26-,27-,29+,30-/m1/s1
SMILES: COC1=C[C@]23CCCN2C[C@@H](C4=CC5=C(C=C4[C@@H]3[C@@H]1O)OCO5)O
InChI: InChI=1S/C18H21NO5/c1-22-15-7-18-3-2-4-19(18)8-12(20)10-5-13-14(24-9-23-13)6-11(10)16(18)17(15)21/h5-7,12,16-17,20-21H,2-4,8-9H2,1H3/t12-,16+,17+,18-/m0/s1
SMILES: C[C@@H]1CCCC[C@@H]1N2CCN(CC2)S(=O)(=O)C3=CC=C(C=C3)[N+](=O)[O-]
InChI: InChI=1S/C17H25N3O4S/c1-14-4-2-3-5-17(14)18-10-12-19(13-11-18)25(23,24)16-8-6-15(7-9-16)20(21)22/h6-9,14,17H,2-5,10-13H2,1H3/t14-,17+/m1/s1
SMILES: C1C[C@H]2[C@H]3[C@H]([C@@H]1O2)C(=O)N(C3=O)NC(=O)C4=CC=CO4
InChI: InChI=1S/C13H12N2O5/c16-11(8-2-1-5-19-8)14-15-12(17)9-6-3-4-7(20-6)10(9)13(15)18/h1-2,5-7,9-10H,3-4H2,(H,14,16)/t6-,7+,9-,10-/m0/s1
SMILES: CC[C@H](C)[C@H](C(=O)O)N1[C@@H]2[C@@H](NC(=O)N2)NC1=O
InChI: InChI=1S/C10H16N4O4/c1-3-4(2)5(8(15)16)14-7-6(12-10(14)18)11-9(17)13-7/h4-7H,3H2,1-2H3,(H,12,18)(H,15,16)(H2,11,13,17)/t4-,5+,6-,7+/m0/s1
SMILES: CC1(C(=O)[C@@H]([C@H](OC1=O)C2=CC=CC=C2)C3=CC=CC=C3)C
InChI: InChI=1S/C19H18O3/c1-19(2)17(20)15(13-9-5-3-6-10-13)16(22-18(19)21)14-11-7-4-8-12-14/h3-12,15-16H,1-2H3/t15-,16-/m1/s1
SMILES: CC1=C2C=C/C(=N\OC)/C(=O)C23[C@@H]4[C@H](C1[C@@H]5[C@H]3C(=O)N(C5=O)C)C(=O)N(C4=O)C
InChI: InChI=1S/C20H19N3O6/c1-7-8-5-6-9(21-29-4)15(24)20(8)13-11(16(25)22(2)18(13)27)10(7)12-14(20)19(28)23(3)17(12)26/h5-6,10-14H,1-4H3/b21-9+/t10?,11-,12+,13+,14-,20?
SMILES: C1C=C2[C@@H](C[C@]3(C(=O)N(C(=O)[C@]3([C@H]2C4=CC(=C(C=C4)O)F)Cl)C5=CC=C(C=C5)F)Cl)[C@@H]6[C@H]1C(=O)N(C6=O)C7=CC=CC(=C7)C(=O)O
InChI: InChI=1S/C33H22Cl2F2N2O7/c34-32-14-22-20(9-10-21-25(22)28(42)38(27(21)41)19-3-1-2-16(12-19)29(43)44)26(15-4-11-24(40)23(37)13-15)33(32,35)31(46)39(30(32)45)18-7-5-17(36)6-8-18/h1-9,11-13,21-22,25-26,40H,10,14H2,(H,43,44)/t21-,22+,25-,26-,32+,33-/m0/s1
SMILES: CC1=C(C(=O)[C@]2([C@H](C3=CCN4C(=O)N(C(=O)N4[C@@H]3C[C@]2(C1=O)C)C)C=CC5=CC(=C(C=C5)O)OC)C)C
InChI: InChI=1S/C28H31N3O6/c1-15-16(2)24(34)28(4)19(9-7-17-8-10-21(32)22(13-17)37-6)18-11-12-30-25(35)29(5)26(36)31(30)20(18)14-27(28,3)23(15)33/h7-11,13,19-20,32H,12,14H2,1-6H3/t19-,20+,27-,28+/m0/s1
SMILES: CCC[C@@H](CS(=O)(=O)OC1CCCCC1)NN2[C@@H]3CCC[C@@H]3C[C@@H]2COC
InChI: InChI=1S/C20H38N2O4S/c1-3-8-17(15-27(23,24)26-19-10-5-4-6-11-19)21-22-18(14-25-2)13-16-9-7-12-20(16)22/h16-21H,3-15H2,1-2H3/t16-,17+,18-,20-/m1/s1
SMILES: C1CC[C@@H]2CN(CC[C@@H]2C1)C(=O)CCN3C(=O)C4=CC=CC=C4C3=O
InChI: InChI=1S/C20H24N2O3/c23-18(21-11-9-14-5-1-2-6-15(14)13-21)10-12-22-19(24)16-7-3-4-8-17(16)20(22)25/h3-4,7-8,14-15H,1-2,5-6,9-13H2/t14-,15+/m0/s1
SMILES: C1[C@H]2[C@@H]([C@@H]([C@@H]1Cl)[NH2+]C2(C(F)(F)F)C(F)(F)F)Br
InChI: InChI=1S/C8H7BrClF6N/c9-4-2-1-3(10)5(4)17-6(2,7(11,12)13)8(14,15)16/h2-5,17H,1H2/p+1/t2-,3+,4-,5+/m0/s1
SMILES: CCS[C@H]1[C@H]2[C@@H]([C@H]([C@@H](O1)C)OC(=O)CCl)OC(O2)(C)C
InChI: InChI=1S/C13H21ClO5S/c1-5-20-12-11-10(18-13(3,4)19-11)9(7(2)16-12)17-8(15)6-14/h7,9-12H,5-6H2,1-4H3/t7-,9-,10+,11+,12-/m0/s1
SMILES: COC1=CC=C(C=C1)C(=O)[C@@H]2[C@H]3[C@@H]([C@H]4N2C=CC5=CC=CC=C45)C(=O)NC3=O
InChI: InChI=1S/C22H18N2O4/c1-28-14-8-6-13(7-9-14)20(25)19-17-16(21(26)23-22(17)27)18-15-5-3-2-4-12(15)10-11-24(18)19/h2-11,16-19H,1H3,(H,23,26,27)/t16-,17+,18-,19-/m0/s1
SMILES: CC1=CN(C(=O)N=C1NCC(OC)OC)[C@H]2C[C@@H]([C@H](O2)CO)O
InChI: InChI=1S/C14H23N3O6/c1-8-6-17(11-4-9(19)10(7-18)23-11)14(20)16-13(8)15-5-12(21-2)22-3/h6,9-12,18-19H,4-5,7H2,1-3H3,(H,15,16,20)/t9-,10+,11+/m0/s1
SMILES: COC1=CC(=CC(=C1OC)OC)[C@H]2[C@@H]3CC=C[C@H]3C4=C(N2)C(=CC=C4)Cl
InChI: InChI=1S/C21H22ClNO3/c1-24-17-10-12(11-18(25-2)21(17)26-3)19-14-7-4-6-13(14)15-8-5-9-16(22)20(15)23-19/h4-6,8-11,13-14,19,23H,7H2,1-3H3/t13-,14-,19+/m1/s1
SMILES: C1CCC2=C(C1)C(=C(S2)N3C(=O)[C@@H]4[C@@H](N(O[C@@H]4C3=O)C5=CC=C(C=C5)Cl)C6=CC=C(C=C6)[N+](=O)[O-])C#N
InChI: InChI=1S/C26H19ClN4O5S/c27-15-7-11-16(12-8-15)30-22(14-5-9-17(10-6-14)31(34)35)21-23(36-30)25(33)29(24(21)32)26-19(13-28)18-3-1-2-4-20(18)37-26/h5-12,21-23H,1-4H2/t21-,22+,23+/m1/s1
SMILES: COC1=CC(=CC(=C1OC)OC)[C@H]2C3[C@H](COC3=O)[C@@H](C4=CC5=C(C=C24)OCO5)N=[N+]=[N-]
InChI: InChI=1S/C22H21N3O7/c1-27-16-4-10(5-17(28-2)21(16)29-3)18-11-6-14-15(32-9-31-14)7-12(11)20(24-25-23)13-8-30-22(26)19(13)18/h4-7,13,18-20H,8-9H2,1-3H3/t13-,18+,19?,20+/m0/s1
SMILES: CCCOC1=C(C=C(C=C1)[C@@H]2[C@H]3CN(CC=C3C(=C(C2(C#N)C#N)N)C#N)CC4=CC=CC=C4)OCC
InChI: InChI=1S/C30H31N5O2/c1-3-14-37-26-11-10-22(15-27(26)36-4-2)28-25-18-35(17-21-8-6-5-7-9-21)13-12-23(25)24(16-31)29(34)30(28,19-32)20-33/h5-12,15,25,28H,3-4,13-14,17-18,34H2,1-2H3/t25-,28+/m0/s1
SMILES: CCCC(=O)N=C1N([C@@H]2CS(=O)(=O)C[C@@H]2S1)C3=C(C=CC(=C3)C)C
InChI: InChI=1S/C17H22N2O3S2/c1-4-5-16(20)18-17-19(13-8-11(2)6-7-12(13)3)14-9-24(21,22)10-15(14)23-17/h6-8,14-15H,4-5,9-10H2,1-3H3/t14-,15+/m1/s1
SMILES: CC1(O[C@H]([C@@H](O1)[C@@H](CC2=CC(=CC=C2)OC)N)[C@@H](CC3=CC(=CC=C3)OC)N)C
InChI: InChI=1S/C23H32N2O4/c1-23(2)28-21(19(24)13-15-7-5-9-17(11-15)26-3)22(29-23)20(25)14-16-8-6-10-18(12-16)27-4/h5-12,19-22H,13-14,24-25H2,1-4H3/t19-,20-,21+,22+/m1/s1
SMILES: C1[C@@H]([C@@H](C(=O)N1)C(=O)N/N=C\C2=C(C=CC=C2Cl)Cl)C3=CC=CC=C3
InChI: InChI=1S/C18H15Cl2N3O2/c19-14-7-4-8-15(20)13(14)10-22-23-18(25)16-12(9-21-17(16)24)11-5-2-1-3-6-11/h1-8,10,12,16H,9H2,(H,21,24)(H,23,25)/b22-10-/t12-,16+/m1/s1
SMILES: C[C@@H]1[C@@H](O[C@@H](O[C@@H]1C2=CC=C(C=C2)CO)C3=CC=CC(=C3)C4=CC=CC(=C4)CNC(=O)C5=NC6=CC=CC=C6N=C5)CSC7=NN=NN7C8=CC=C(C=C8)O
InChI: InChI=1S/C42H37N7O5S/c1-26-38(25-55-42-46-47-48-49(42)33-16-18-34(51)19-17-33)53-41(54-39(26)29-14-12-27(24-50)13-15-29)32-9-5-8-31(21-32)30-7-4-6-28(20-30)22-44-40(52)37-23-43-35-10-2-3-11-36(35)45-37/h2-21,23,26,38-39,41,50-51H,22,24-25H2,1H3,(H,44,52)/t26-,38+,39+,41+/m1/s1
SMILES: CCCCCCCCCC(=O)O[C@@H]1[C@@H]([C@H](O[C@H]1N2C=CC(=O)NC2=O)C(C(=O)N)O[C@@H]3[C@H]([C@H](C=C(O3)C(=O)NC4=CC(=C(C=C4)F)C(F)(F)F)O)O)OC
InChI: InChI=1S/C34H42F4N4O12/c1-3-4-5-6-7-8-9-10-23(45)52-28-25(50-2)26(53-31(28)42-14-13-22(44)41-33(42)49)27(29(39)47)54-32-24(46)20(43)16-21(51-32)30(48)40-17-11-12-19(35)18(15-17)34(36,37)38/h11-16,20,24-28,31-32,43,46H,3-10H2,1-2H3,(H2,39,47)(H,40,48)(H,41,44,49)/t20-,24-,25+,26-,27?,28+,31+,32+/m0/s1
SMILES: CCCCCCCCCCCCCCC(CCCCCCCCCCC)CC(=O)O[C@H]1[C@@H]([C@H](OC([C@@H]1NC(=O)CC(CCCCCCCCCCC)O)O)CO)OP(=O)(O)O
InChI: InChI=1S/C48H94NO11P/c1-4-7-10-13-16-19-20-21-24-26-29-32-35-40(34-31-28-25-22-17-14-11-8-5-2)37-44(53)59-47-45(48(54)58-42(39-50)46(47)60-61(55,56)57)49-43(52)38-41(51)36-33-30-27-23-18-15-12-9-6-3/h40-42,45-48,50-51,54H,4-39H2,1-3H3,(H,49,52)(H2,55,56,57)/t40?,41?,42-,45-,46-,47-,48?/m1/s1
SMILES: C1=CC=C2C(=C1)C=C3C=CC=CC3=C2/C(=N/O)/S[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O
InChI: InChI=1S/C21H21NO6S/c23-10-15-17(24)18(25)19(26)21(28-15)29-20(22-27)16-13-7-3-1-5-11(13)9-12-6-2-4-8-14(12)16/h1-9,15,17-19,21,23-27H,10H2/b22-20-/t15-,17-,18+,19-,21+/m1/s1
SMILES: COC1=CC=CC=C1C2=NC(=NC=C2)N[C@H]3CO[C@H]4[C@@H]3OC[C@@H]4[NH2+]CCCC5=CC=CC=C5
InChI: InChI=1S/C26H30N4O3/c1-31-23-12-6-5-11-19(23)20-13-15-28-26(29-20)30-22-17-33-24-21(16-32-25(22)24)27-14-7-10-18-8-3-2-4-9-18/h2-6,8-9,11-13,15,21-22,24-25,27H,7,10,14,16-17H2,1H3,(H,28,29,30)/p+1/t21-,22-,24+,25+/m0/s1
SMILES: C1CC[C@@H]2CN(CC[C@H]2C1)C(=O)C3CCN(CC3)C4=[NH+]C=C(C=C4)C(F)(F)F
InChI: InChI=1S/C21H28F3N3O/c22-21(23,24)18-5-6-19(25-13-18)26-10-8-16(9-11-26)20(28)27-12-7-15-3-1-2-4-17(15)14-27/h5-6,13,15-17H,1-4,7-12,14H2/p+1/t15-,17-/m1/s1
SMILES: C[C@@]12[C@H](CC[C@@]3([C@@H]1[C@@H]([C@]45[C@H]3CC[C@H](C4)C(=C)C5)C(=O)OC)OC2=O)OCOC
InChI: InChI=1S/C22H30O6/c1-12-9-21-10-13(12)5-6-14(21)22-8-7-15(27-11-25-3)20(2,19(24)28-22)17(22)16(21)18(23)26-4/h13-17H,1,5-11H2,2-4H3/t13-,14-,15+,16-,17-,20-,21+,22-/m1/s1
SMILES: C1CC[C@@H]2C(=CC1)NN([C@]2(C(F)(F)F)O)C(=O)CCC3=CC=CC=C3
InChI: InChI=1S/C18H21F3N2O2/c19-18(20,21)17(25)14-9-5-2-6-10-15(14)22-23(17)16(24)12-11-13-7-3-1-4-8-13/h1,3-4,7-8,10,14,22,25H,2,5-6,9,11-12H2/t14-,17+/m1/s1
SMILES: CC[C@H]1C[N+]2(CC[C@H]1C[C@H]2[C@@H](C3=CC=NC4=CC=CC=C34)OCC=C)CC5=C6C=CC=C(C6=CC7=C5C=CC=C7F)F.[Br-]
InChI: InChI=1S/C37H37F2N2O.BrH/c1-3-19-42-37(29-15-17-40-35-14-6-5-9-28(29)35)36-20-25-16-18-41(36,22-24(25)4-2)23-32-26-10-7-12-33(38)30(26)21-31-27(32)11-8-13-34(31)39;/h3,5-15,17,21,24-25,36-37H,1,4,16,18-20,22-23H2,2H3;1H/q+1;/p-1/t24-,25-,36-,37+,41?;/m0./s1
SMILES: CC1=CC2=C([C@@H]3[C@@H]4CC5=C(C(=C6C(=C5[C@@H](N4C([C@H](C2)N3C)C#N)CN7C(=O)C8=CC=CC=C8C7=O)OCO6)C)OC(=O)C)C(=C1OC)O
InChI: InChI=1S/C36H34N4O8/c1-16-10-19-11-23-25(13-37)40-24(29(38(23)4)27(19)30(42)31(16)45-5)12-22-28(34-33(46-15-47-34)17(2)32(22)48-18(3)41)26(40)14-39-35(43)20-8-6-7-9-21(20)36(39)44/h6-10,23-26,29,42H,11-12,14-15H2,1-5H3/t23-,24-,25?,26-,29-/m0/s1
SMILES: CC1=C(C=C(C=C1)[N+](=O)[O-])N[C@@H]2[C@H]([C@@H]([C@@H]([C@@H](O2)CO)O)O)O
InChI: InChI=1S/C13H18N2O7/c1-6-2-3-7(15(20)21)4-8(6)14-13-12(19)11(18)10(17)9(5-16)22-13/h2-4,9-14,16-19H,5H2,1H3/t9-,10+,11+,12-,13-/m0/s1
SMILES: C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)[15NH2]
InChI: InChI=1S/C10H13N5O4/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10/h2-4,6-7,10,16-18H,1H2,(H2,11,12,13)/t4-,6-,7-,10-/m1/s1/i11+1
SMILES: CC#CCOC[C@@H]1[C@@H]2[C@H]([C@@H](O1)[Se]C3=CC=CC=C3)OC(O2)(C)C
InChI: InChI=1S/C18H22O4Se/c1-4-5-11-19-12-14-15-16(22-18(2,3)21-15)17(20-14)23-13-9-7-6-8-10-13/h6-10,14-17H,11-12H2,1-3H3/t14-,15-,16-,17+/m1/s1
SMILES: C[C@@H]1CC2=C(CC[C@@H](C2)OC(=O)C)[C@@H]3[C@@H]1[C@@H]4CC[C@]([C@]4(CC3)C)(C#C)O
InChI: InChI=1S/C23H32O3/c1-5-23(25)11-9-20-21-14(2)12-16-13-17(26-15(3)24)6-7-18(16)19(21)8-10-22(20,23)4/h1,14,17,19-21,25H,6-13H2,2-4H3/t14-,17+,19-,20+,21-,22+,23+/m1/s1
SMILES: CC1=CC(=C(C=C1)C2=CSC(=N2)NC(=O)[C@@H]3CCCC[C@H]3C(=O)[O-])C
InChI: InChI=1S/C19H22N2O3S/c1-11-7-8-13(12(2)9-11)16-10-25-19(20-16)21-17(22)14-5-3-4-6-15(14)18(23)24/h7-10,14-15H,3-6H2,1-2H3,(H,23,24)(H,20,21,22)/p-1/t14-,15-/m1/s1
SMILES: CC(C)[C@@H](C(=O)NCC1=CC=CC=C1)OC(=O)[C@@]23[C@@H](C[C@@](O2)(N(C3=O)C)C)OC(C)(C)C
InChI: InChI=1S/C24H34N2O6/c1-15(2)18(19(27)25-14-16-11-9-8-10-12-16)30-21(29)24-17(31-22(3,4)5)13-23(6,32-24)26(7)20(24)28/h8-12,15,17-18H,13-14H2,1-7H3,(H,25,27)/t17-,18+,23-,24+/m1/s1
SMILES: CC[C@H]1[C@H]2CN(CC=C2C(=C(C1(C#N)C#N)N)C#N)C(=O)C
InChI: InChI=1S/C16H17N5O/c1-3-14-13-7-21(10(2)22)5-4-11(13)12(6-17)15(20)16(14,8-18)9-19/h4,13-14H,3,5,7,20H2,1-2H3/t13-,14-/m0/s1
SMILES: CC(=O)O[C@@H]1CCC[C@]23[C@@H]1C[C@H](C2(OC)OC)C(=C3Br)Br
InChI: InChI=1S/C15H20Br2O4/c1-8(18)21-11-5-4-6-14-9(11)7-10(12(16)13(14)17)15(14,19-2)20-3/h9-11H,4-7H2,1-3H3/t9-,10+,11-,14-/m1/s1
SMILES: C1CC[C@@H]([C@H](C1)N)N=CC2=C(N(C(=S)NC2=O)C3=CC=CC=C3)O
InChI: InChI=1S/C17H20N4O2S/c18-13-8-4-5-9-14(13)19-10-12-15(22)20-17(24)21(16(12)23)11-6-2-1-3-7-11/h1-3,6-7,10,13-14,23H,4-5,8-9,18H2,(H,20,22,24)/t13-,14-/m0/s1
SMILES: C[C@H]1[C@@H](CC(=O)O1)O[C@@H](C)C2=C(C=C(C=C2C(C)C)C(C)C)C(C)C
InChI: InChI=1S/C22H34O3/c1-12(2)17-9-18(13(3)4)22(19(10-17)14(5)6)16(8)24-20-11-21(23)25-15(20)7/h9-10,12-16,20H,11H2,1-8H3/t15-,16-,20+/m0/s1
SMILES: C1C=C[C@H]2[C@H]1[C@@H](NC3=C(C=CC(=C23)C(=O)[O-])Cl)C4=CC=CC=C4Br
InChI: InChI=1S/C19H15BrClNO2/c20-14-7-2-1-4-12(14)17-11-6-3-5-10(11)16-13(19(23)24)8-9-15(21)18(16)22-17/h1-5,7-11,17,22H,6H2,(H,23,24)/p-1/t10-,11-,17+/m0/s1
SMILES: C1[C@H]([C@@H](C2=C(S1)NC(=O)S2)C3=C(C=CC(=C3)[N+](=O)[O-])OCC4=CC=CC=C4Cl)C=O
InChI: InChI=1S/C20H15ClN2O5S2/c21-15-4-2-1-3-11(15)9-28-16-6-5-13(23(26)27)7-14(16)17-12(8-24)10-29-19-18(17)30-20(25)22-19/h1-8,12,17H,9-10H2,(H,22,25)/t12-,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)NC(=O)C4=C(C(=C(C(=C4F)F)F)F)F)CSC5=NN=CN5C
InChI: InChI=1S/C29H25F5N4O4S/c1-14-19(12-43-29-37-35-13-38(29)2)41-28(42-26(14)16-5-3-15(11-39)4-6-16)17-7-9-18(10-8-17)36-27(40)20-21(30)23(32)25(34)24(33)22(20)31/h3-10,13-14,19,26,28,39H,11-12H2,1-2H3,(H,36,40)/t14-,19+,26+,28+/m0/s1
SMILES: C[C@@H]1CCCC[C@H]1N2C(=NN=C2SCC3=CN=C(S3)C4=CC=CC=C4)C5=CN=CC=C5
InChI: InChI=1S/C24H25N5S2/c1-17-8-5-6-12-21(17)29-22(19-11-7-13-25-14-19)27-28-24(29)30-16-20-15-26-23(31-20)18-9-3-2-4-10-18/h2-4,7,9-11,13-15,17,21H,5-6,8,12,16H2,1H3/t17-,21-/m1/s1
SMILES: C[C@]12C=C(O[C@H]1O[C@]2(C)C3=CC=CC=C3)O[Si](C)(C)C(C)(C)C
InChI: InChI=1S/C19H28O3Si/c1-17(2,3)23(6,7)22-15-13-18(4)16(20-15)21-19(18,5)14-11-9-8-10-12-14/h8-13,16H,1-7H3/t16-,18-,19+/m0/s1
SMILES: CC1=CC=C(C=C1)C(=O)N[C@H]2CO[C@H]3[C@@H]2OC[C@@H]3N4C=C(N=N4)COC
InChI: InChI=1S/C18H22N4O4/c1-11-3-5-12(6-4-11)18(23)19-14-9-25-17-15(10-26-16(14)17)22-7-13(8-24-2)20-21-22/h3-7,14-17H,8-10H2,1-2H3,(H,19,23)/t14-,15-,16+,17+/m0/s1