EdisonScientific/glyph-datasets huggingface dataset:
SMILES: CC1=C(N2[C@@H]([C@@H](C2=O)NS(=O)(=O)C3=CNC(=O)NC3=O)SC1)C(=O)O
InChI: InChI=1S/C12H12N4O7S2/c1-4-3-24-10-6(9(18)16(10)7(4)11(19)20)15-25(22,23)5-2-13-12(21)14-8(5)17/h2,6,10,15H,3H2,1H3,(H,19,20)(H2,13,14,17,21)/t6-,10-/m1/s1
SMILES: CC1=CCC[C@]2([C@@H](CC[C@]2(CN(C)CCO)O)C3=C(C=C(C[C@H](CC1)O)C=C3)C(=O)C4=CC=C(O4)C5=C(C=CC(=C5)C(F)(F)F)Cl)C
InChI: InChI=1S/C37H43ClF3NO5/c1-23-5-4-15-35(2)30(14-16-36(35,46)22-42(3)17-18-43)27-10-7-24(19-26(44)9-6-23)20-28(27)34(45)33-13-12-32(47-33)29-21-25(37(39,40)41)8-11-31(29)38/h5,7-8,10-13,20-21,26,30,43-44,46H,4,6,9,14-19,22H2,1-3H3/t26-,30-,35-,36+/m0/s1
SMILES: C1C[C@H](N(C1)C(=O)C2=CC=C(C=C2)N3C(=O)[C@@H]4[C@@H]5C[C@H]([C@@H]4C3=O)C=C5)C(=O)O
InChI: InChI=1S/C21H20N2O5/c24-18(22-9-1-2-15(22)21(27)28)11-5-7-14(8-6-11)23-19(25)16-12-3-4-13(10-12)17(16)20(23)26/h3-8,12-13,15-17H,1-2,9-10H2,(H,27,28)/t12-,13+,15-,16+,17-/m0/s1
SMILES: C[C@@H]1CC2=C([C@@H](NC3=CC=CC=C3N2)C4=C(C=C(C=C4)OC)OC)C(=O)[C@H]1C(=O)OC
InChI: InChI=1S/C24H26N2O5/c1-13-11-18-21(23(27)20(13)24(28)31-4)22(26-17-8-6-5-7-16(17)25-18)15-10-9-14(29-2)12-19(15)30-3/h5-10,12-13,20,22,25-26H,11H2,1-4H3/t13-,20+,22+/m1/s1
SMILES: C[N+]1([C@@H]2CC(C[C@H]1[C@@H]3[C@H]2O3)OC(=O)C(C4=CC=CS4)(C5=CC=CS5)O)C.C[N+]1([C@@H]2CC(C[C@H]1[C@@H]3[C@H]2O3)OC(=O)C(C4=CC=CS4)(C5=CC=CS5)O)C.[O-]S(=O)(=O)[O-]
InChI: InChI=1S/2C19H22NO4S2.H2O4S/c2*1-20(2)12-9-11(10-13(20)17-16(12)24-17)23-18(21)19(22,14-5-3-7-25-14)15-6-4-8-26-15;1-5(2,3)4/h2*3-8,11-13,16-17,22H,9-10H2,1-2H3;(H2,1,2,3,4)/q2*+1;/p-2/t2*11?,12-,13+,16+,17-;
SMILES: C[C@@H]1CCCC[C@@H]1NC(=O)/C=C/C2=CC3=C(C=C2[N+](=O)[O-])OCO3
InChI: InChI=1S/C17H20N2O5/c1-11-4-2-3-5-13(11)18-17(20)7-6-12-8-15-16(24-10-23-15)9-14(12)19(21)22/h6-9,11,13H,2-5,10H2,1H3,(H,18,20)/b7-6+/t11-,13+/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)[C@@H]5CCCN5C(=O)C(F)(F)F)CN6CCC7(CC6)C(=O)NCN7C8=CC=CC=C8
InChI: InChI=1S/C46H50F3N5O6/c1-30-39(27-52-22-19-45(20-23-52)43(57)51-29-54(45)37-12-3-2-4-13-37)59-42(60-40(30)33-17-15-31(28-55)16-18-33)36-11-6-10-35(25-36)34-9-5-8-32(24-34)26-50-41(56)38-14-7-21-53(38)44(58)46(47,48)49/h2-6,8-13,15-18,24-25,30,38-40,42,55H,7,14,19-23,26-29H2,1H3,(H,50,56)(H,51,57)/t30-,38+,39+,40+,42+/m1/s1
SMILES: CC1=CC=C(C=C1)S(=O)(=O)OC[C@@H]2CC[C@]34[C@@H](CCC5[C@@]3(CC[C@H](C5(C)C)O)C)C[C@@H]2C4O
InChI: InChI=1S/C27H40O5S/c1-17-5-8-20(9-6-17)33(30,31)32-16-18-11-14-27-19(15-21(18)24(27)29)7-10-22-25(2,3)23(28)12-13-26(22,27)4/h5-6,8-9,18-19,21-24,28-29H,7,10-16H2,1-4H3/t18-,19-,21-,22?,23+,24?,26-,27+/m0/s1
SMILES: C1[C@H]([C@@H]([C@H]([C@@H](O1)OC[C@@H](CO)O)O)O)O
InChI: InChI=1S/C8H16O7/c9-1-4(10)2-14-8-7(13)6(12)5(11)3-15-8/h4-13H,1-3H2/t4-,5-,6+,7-,8-/m1/s1
SMILES: C[C@H](CNC(=O)[C@H]1CCCC[C@H]1C(=O)O)NC(=O)[C@H]2CCCC[C@H]2C(=O)O
InChI: InChI=1S/C19H30N2O6/c1-11(21-17(23)13-7-3-5-9-15(13)19(26)27)10-20-16(22)12-6-2-4-8-14(12)18(24)25/h11-15H,2-10H2,1H3,(H,20,22)(H,21,23)(H,24,25)(H,26,27)/t11-,12+,13+,14-,15-/m1/s1
SMILES: CC(=O)O[C@H]1CC[C@]2([C@@H](C1)CC[C@@H]3[C@@H]2C[C@H]([C@]4([C@@]3(CC[C@@H]4C5=CC(=O)OC5)O)C)OC(=O)C)C
InChI: InChI=1S/C27H38O7/c1-15(28)33-19-7-9-25(3)18(12-19)5-6-21-22(25)13-23(34-16(2)29)26(4)20(8-10-27(21,26)31)17-11-24(30)32-14-17/h11,18-23,31H,5-10,12-14H2,1-4H3/t18-,19+,20-,21-,22+,23-,25+,26+,27+/m1/s1
SMILES: C1C=C[C@H]2[C@H]1[C@@H](NC3=C2C=C(C=C3)C(=O)O)C4=CC=C(C=C4)F
InChI: InChI=1S/C19H16FNO2/c20-13-7-4-11(5-8-13)18-15-3-1-2-14(15)16-10-12(19(22)23)6-9-17(16)21-18/h1-2,4-10,14-15,18,21H,3H2,(H,22,23)/t14-,15-,18-/m0/s1
SMILES: CC(C)([C@H](/C=C/[C@H]1[C@@H](C[C@H]2[C@@H]1C3=CC=CC(=C3O2)CCCN=[N+]=[N-])O)O)OC4=CC=CC=C4
InChI: InChI=1S/C26H31N3O4/c1-26(2,33-18-10-4-3-5-11-18)23(31)14-13-19-21(30)16-22-24(19)20-12-6-8-17(25(20)32-22)9-7-15-28-29-27/h3-6,8,10-14,19,21-24,30-31H,7,9,15-16H2,1-2H3/b14-13+/t19-,21+,22-,23-,24-/m0/s1
SMILES: CC(=O)OC[C@H]([C@H]([C@@H]([C@H]1C(=C(S[C@@]1(C2=CC=CC=C2)C(=O)NC3=CC=CC=C3)N(C)CC4=CC=CC=C4)N=NC5=CC=CC=C5)OC(=O)C)OC(=O)C)OC(=O)C
InChI: InChI=1S/C43H44N4O9S/c1-28(48)53-27-36(54-29(2)49)39(55-30(3)50)40(56-31(4)51)37-38(46-45-35-24-16-9-17-25-35)41(47(5)26-32-18-10-6-11-19-32)57-43(37,33-20-12-7-13-21-33)42(52)44-34-22-14-8-15-23-34/h6-25,36-37,39-40H,26-27H2,1-5H3,(H,44,52)/t36-,37-,39-,40-,43-/m1/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)O)N
InChI: InChI=1S/C20H27N7O13P2/c21-9-2-1-3-26(4-9)19-15(30)13(28)10(38-19)5-36-41(32,33)40-42(34,35)37-6-11-14(29)16(31)20(39-11)27-8-25-12-17(22)23-7-24-18(12)27/h1-4,7-8,10-11,13-16,19-20,28-31H,5-6,21H2,(H3-,22,23,24,32,33,34,35)/p+1/t10-,11-,13-,14-,15-,16-,19-,20-/m1/s1
SMILES: C[C@H]1[C@@H]2CC[C@]3(C([C@]2(CC[C@H]1OC4CC[C@@H]([C@H](O4)COC(=O)C)OC(=O)C)C)C(=O)C[C@@H]\5[C@@]3(C[C@@H](/C5=C(\CCCC(C)C)/C(=O)O)OC(=O)C)C)C
InChI: InChI=1S/C41H62O11/c1-22(2)11-10-12-27(38(46)47)36-29-19-30(45)37-39(7)17-16-31(51-35-14-13-32(49-25(5)43)34(52-35)21-48-24(4)42)23(3)28(39)15-18-40(37,8)41(29,9)20-33(36)50-26(6)44/h22-23,28-29,31-35,37H,10-21H2,1-9H3,(H,46,47)/b36-27+/t23-,28-,29-,31+,32-,33-,34+,35?,37?,39-,40-,41-/m0/s1
SMILES: CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NS(=O)(=O)O)C(=O)O)C
InChI: InChI=1S/C8H12N2O6S2/c1-8(2)4(7(12)13)10-5(11)3(6(10)17-8)9-18(14,15)16/h3-4,6,9H,1-2H3,(H,12,13)(H,14,15,16)/t3-,4+,6-/m1/s1
SMILES: C[C@@H]1C[C@H]2[C@H]([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC=C6[C@@]5(CC[C@@H](C6)OC(=O)C)C)C)C)OC1
InChI: InChI=1S/C29H44O4/c1-16-12-25-27(31-15-16)17(2)26-24(33-25)14-23-21-7-6-19-13-20(32-18(3)30)8-10-28(19,4)22(21)9-11-29(23,26)5/h6,16-17,20-27H,7-15H2,1-5H3/t16-,17+,20+,21-,22+,23+,24+,25+,26+,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(C)C
InChI: InChI=1S/C19H28N2O3/c1-13-7-5-6-8-17(13)20-18(22)14(2)24-19(23)15-9-11-16(12-10-15)21(3)4/h9-14,17H,5-8H2,1-4H3,(H,20,22)/t13-,14+,17-/m0/s1
SMILES: C1C=C[C@@H]2[C@H]1[C@H](NC3=C2C=CC=C3[N+](=O)[O-])C4=CC=C(C=C4)Cl
InChI: InChI=1S/C18H15ClN2O2/c19-12-9-7-11(8-10-12)17-14-4-1-3-13(14)15-5-2-6-16(21(22)23)18(15)20-17/h1-3,5-10,13-14,17,20H,4H2/t13-,14+,17-/m1/s1
SMILES: C[C@H](CCCC(C(F)(F)F)(C(F)(F)F)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3([C@H](C[C@@H](C4)O)O)C)C
InChI: InChI=1S/C27H40F6O3/c1-15(5-4-11-25(36,26(28,29)30)27(31,32)33)19-8-9-20-18-7-6-16-13-17(34)14-22(35)24(16,3)21(18)10-12-23(19,20)2/h6,15,17-22,34-36H,4-5,7-14H2,1-3H3/t15-,17-,18+,19-,20+,21+,22+,23-,24+/m1/s1
SMILES: CC1(O[C@@H]2[C@H](O[C@H]([C@@H]2O1)N3C=NC4=C(N=C(N=C43)Cl)NCC(C5=CC=CC=C5)C6=CC=CC=C6)CN7N=CC=N7)C
InChI: InChI=1S/C29H29ClN8O3/c1-29(2)40-23-21(16-38-33-13-14-34-38)39-27(24(23)41-29)37-17-32-22-25(35-28(30)36-26(22)37)31-15-20(18-9-5-3-6-10-18)19-11-7-4-8-12-19/h3-14,17,20-21,23-24,27H,15-16H2,1-2H3,(H,31,35,36)/t21-,23-,24-,27-/m1/s1
SMILES: CC[Si](CC)(CC)O[C@H]1CCCO[C@@H]1CC#CC[C@H]2[C@@H](C[C@@H]([C@H](O2)COCC3=CC=CC=C3)OCC4=CC=CC=C4)O[Si](CC)(CC)CC
InChI: InChI=1S/C41H64O6Si2/c1-7-48(8-2,9-3)46-38-28-21-29-43-36(38)26-19-20-27-37-40(47-49(10-4,11-5)12-6)30-39(44-32-35-24-17-14-18-25-35)41(45-37)33-42-31-34-22-15-13-16-23-34/h13-18,22-25,36-41H,7-12,21,26-33H2,1-6H3/t36-,37+,38+,39+,40-,41-/m1/s1
SMILES: C[C@H](CCCC(C)C)[C@H]1CCC2[C@@]1(CCC3C2CCC4=C/C(=N\OCC(=O)O)/CC[C@]34C)C
InChI: InChI=1S/C29H47NO3/c1-19(2)7-6-8-20(3)24-11-12-25-23-10-9-21-17-22(30-33-18-27(31)32)13-15-28(21,4)26(23)14-16-29(24,25)5/h17,19-20,23-26H,6-16,18H2,1-5H3,(H,31,32)/b30-22-/t20-,23?,24-,25?,26?,28+,29-/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@H](C5)CS(=O)CCOC(=O)C6=CC(=C(C(=C6O)I)N=[N+]=[N-])I)C(=O)O)OC2=O)O
InChI: InChI=1S/C28H31I2N3O9S/c1-26-17(34)4-5-28(42-25(26)39)16-3-2-12-9-27(16,18(22(26)28)23(36)37)10-13(12)11-43(40)7-6-41-24(38)14-8-15(29)20(32-33-31)19(30)21(14)35/h8,12-13,16-18,22,34-35H,2-7,9-11H2,1H3,(H,36,37)/t12-,13-,16-,17+,18-,22-,26-,27-,28-,43?/m1/s1
SMILES: C[C@@]12CC[C@@H](C1(C)C)[C@H]([C@H]2OCC(C)(C)C)O[C@@H]3C[C@H]4CC[C@@H]5[C@]4(N(O3)O[C@H]5C(=O)OC)C
InChI: InChI=1S/C26H43NO6/c1-23(2,3)14-30-21-19(16-11-12-25(21,6)24(16,4)5)31-18-13-15-9-10-17-20(22(28)29-8)33-27(32-18)26(15,17)7/h15-21H,9-14H2,1-8H3/t15-,16-,17+,18+,19-,20-,21-,25+,26+/m1/s1
SMILES: CC(=O)[C@@]12[C@@H](C[C@@H]3[C@@]1(CC[C@H]4[C@H]3CCC5=CC(=O)CC[C@]45C)C)O[C@@](O2)(C)C6=CC=C(C=C6)[18F]
InChI: InChI=1S/C29H35FO4/c1-17(31)29-25(33-28(4,34-29)18-5-8-20(30)9-6-18)16-24-22-10-7-19-15-21(32)11-13-26(19,2)23(22)12-14-27(24,29)3/h5-6,8-9,15,22-25H,7,10-14,16H2,1-4H3/t22-,23+,24+,25-,26+,27+,28-,29-/m1/s1/i30-1
SMILES: CC1=CC(=CC(=C1O)C)[C@H]2C3=CC[C@H]4[C@@H]([C@@H]3C[C@@]5([C@]2(C(=O)N(C5=O)C)Cl)Cl)C(=O)N(C4=O)N(C)C6=C(C=CC(=N6)C(F)(F)F)Cl
InChI: InChI=1S/C30H26Cl3F3N4O5/c1-12-9-14(10-13(2)22(12)41)21-15-5-6-16-20(17(15)11-28(32)26(44)38(3)27(45)29(21,28)33)25(43)40(24(16)42)39(4)23-18(31)7-8-19(37-23)30(34,35)36/h5,7-10,16-17,20-21,41H,6,11H2,1-4H3/t16-,17+,20-,21-,28+,29-/m0/s1
SMILES: C1[C@@H]([C@H]([C@H](C1N2C=NC3=C(N=CN=C32)N)O)O)CO
InChI: InChI=1S/C11H15N5O3/c12-10-7-11(14-3-13-10)16(4-15-7)6-1-5(2-17)8(18)9(6)19/h3-6,8-9,17-19H,1-2H2,(H2,12,13,14)/t5-,6?,8-,9+/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)CCCCCNC(=O)C)CN4C=NC5=CC=CC=C54
InChI: InChI=1S/C35H42N4O5/c1-24-32(21-39-23-38-30-8-5-6-9-31(30)39)43-35(44-34(24)28-15-13-27(22-40)14-16-28)29-17-11-26(12-18-29)20-37-33(42)10-4-3-7-19-36-25(2)41/h5-6,8-9,11-18,23-24,32,34-35,40H,3-4,7,10,19-22H2,1-2H3,(H,36,41)(H,37,42)/t24-,32+,34+,35+/m0/s1
SMILES: COC1=C(C(=CC(=C1)[C@H]2C3=CC[C@H]4[C@@H]([C@@H]3C[C@@]5([C@]2(C(=O)N(C5=O)C6=CC=C(C=C6)F)Cl)Cl)C(=O)N(C4=O)O)Cl)O
InChI: InChI=1S/C27H20Cl3FN2O7/c1-40-18-9-11(8-17(28)21(18)34)20-14-6-7-15-19(23(36)33(39)22(15)35)16(14)10-26(29)24(37)32(25(38)27(20,26)30)13-4-2-12(31)3-5-13/h2-6,8-9,15-16,19-20,34,39H,7,10H2,1H3/t15-,16+,19-,20-,26+,27-/m0/s1
SMILES: C1C=C2[C@@H](C[C@H]3C(=O)N(C(=O)[C@]3([C@H]2C4=CC(=CC=C4)O)C5=CC=C(C=C5)Cl)NC6=CC=C(C=C6)F)[C@@H]7[C@H]1C(=O)N(C7=O)CCC(=O)O
InChI: InChI=1S/C35H29ClFN3O7/c36-20-6-4-19(5-7-20)35-27(32(45)40(34(35)47)38-22-10-8-21(37)9-11-22)17-26-24(30(35)18-2-1-3-23(41)16-18)12-13-25-29(26)33(46)39(31(25)44)15-14-28(42)43/h1-12,16,25-27,29-30,38,41H,13-15,17H2,(H,42,43)/t25-,26+,27-,29-,30-,35+/m0/s1
SMILES: C=CCOC1=NC(=NC2=C1N=CN2[C@@H]3C[C@H]([C@@H](O3)CO)O)NNC4=CC=C(C=C4)C5=CC=CC=C5
InChI: InChI=1S/C25H26N6O4/c1-2-12-34-24-22-23(31(15-26-22)21-13-19(33)20(14-32)35-21)27-25(28-24)30-29-18-10-8-17(9-11-18)16-6-4-3-5-7-16/h2-11,15,19-21,29,32-33H,1,12-14H2,(H,27,28,30)/t19-,20+,21+/m1/s1
SMILES: CC[C@@H]\1[C@H]([NH2+][C@@H](C/C1=N\O)C2=CC=C(C=C2)[N+](=O)[O-])C3=CC=C(C=C3)[N+](=O)[O-]
InChI: InChI=1S/C19H20N4O5/c1-2-16-18(21-24)11-17(12-3-7-14(8-4-12)22(25)26)20-19(16)13-5-9-15(10-6-13)23(27)28/h3-10,16-17,19-20,24H,2,11H2,1H3/p+1/b21-18+/t16-,17-,19+/m0/s1
SMILES: C[C@@H]1C[C@]2([C@H]([C@H]1OC(=O)C3=CC=CC=C3)/C=C(/[C@@H]([C@@H]([C@H](C(/C=C/[C@@H]([C@@H]2OC(=O)C)C)(C)C)OC(=O)C)OC(=O)C)O)\C)OC(=O)C
InChI: InChI=1S/C35H46O11/c1-19-15-16-34(8,9)32(44-24(6)38)30(42-22(4)36)28(40)20(2)17-27-29(45-33(41)26-13-11-10-12-14-26)21(3)18-35(27,46-25(7)39)31(19)43-23(5)37/h10-17,19,21,27-32,40H,18H2,1-9H3/b16-15+,20-17+/t19-,21+,27-,28-,29-,30-,31-,32+,35+/m0/s1
SMILES: C[C@@](CCO)(C[C@@]1([C@H]([C@H](O[C@@H]1[C@H](CO)O)O)O)O)O
InChI: InChI=1S/C11H22O8/c1-10(17,2-3-12)5-11(18)7(15)9(16)19-8(11)6(14)4-13/h6-9,12-18H,2-5H2,1H3/t6-,7-,8+,9-,10+,11-/m0/s1
SMILES: CC1=CC=C(C=C1)S(=O)(=O)N/N=C/[C@H]2[C@@H](NC(O2)(C)C)CCCOCC3=CC=C(C=C3)OC
InChI: InChI=1S/C24H33N3O5S/c1-18-7-13-21(14-8-18)33(28,29)27-25-16-23-22(26-24(2,3)32-23)6-5-15-31-17-19-9-11-20(30-4)12-10-19/h7-14,16,22-23,26-27H,5-6,15,17H2,1-4H3/b25-16+/t22-,23-/m0/s1
SMILES: C1C2=C(C=C(C=C2)CC3=CC=C(C=C3)C#N)C4(O1)[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O
InChI: InChI=1S/C21H21NO6/c22-9-13-3-1-12(2-4-13)7-14-5-6-15-11-27-21(16(15)8-14)20(26)19(25)18(24)17(10-23)28-21/h1-6,8,17-20,23-26H,7,10-11H2/t17-,18-,19+,20-,21?/m1/s1
SMILES: C1CN[C@@H]([C@H]1O)[C@@H]2[C@H]([C@@H]([C@H](O[C@@H]2O)CO)O)O
InChI: InChI=1S/C10H19NO6/c12-3-5-8(14)9(15)6(10(16)17-5)7-4(13)1-2-11-7/h4-16H,1-3H2/t4-,5+,6+,7-,8+,9+,10-/m0/s1
SMILES: C[C@]12CC[C@@H]3[C@@](C1)(CC[C@H]4C3(CCCC4(C)C)C)CC2=O
InChI: InChI=1S/C20H32O/c1-17(2)8-5-9-19(4)14(17)7-11-20-12-16(21)18(3,13-20)10-6-15(19)20/h14-15H,5-13H2,1-4H3/t14-,15+,18+,19?,20+/m1/s1
SMILES: COC(=O)[C@@H]1[C@H]2C[C@@H]([C@@H]([C@@H]1C(=O)OC)O2)/C=C/C3=CC=CC=C3
InChI: InChI=1S/C18H20O5/c1-21-17(19)14-13-10-12(9-8-11-6-4-3-5-7-11)16(23-13)15(14)18(20)22-2/h3-9,12-16H,10H2,1-2H3/b9-8+/t12-,13+,14+,15+,16-/m0/s1
SMILES: CC[C@@H]1[C@H](/C=C(/C=C/C(=O)[C@@H](C[C@@H]([C@@H]([C@H]([C@@H](CC(=O)O1)O)C)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)O)O/C=C\CC3=CC4=CC=CC=C4N=C3)N(C)C)O)CC=O)C)\C)CO
InChI: InChI=1S/C42H58N2O11/c1-7-35-31(24-46)19-25(2)14-15-33(47)26(3)20-30(16-17-45)39(27(4)34(48)22-36(49)53-35)54-42-38(50)37(44(5)6)40(41(51)55-42)52-18-10-11-28-21-29-12-8-9-13-32(29)43-23-28/h8-10,12-15,17-19,21,23,26-27,30-31,34-35,37-42,46,48,50-51H,7,11,16,20,22,24H2,1-6H3/b15-14+,18-10-,25-19+/t26-,27+,30+,31-,34-,35-,37-,38-,39-,40+,41+,42-/m1/s1
SMILES: C1CN(C(=O)N1)C2=CC3=C(C=C2)N=C(N=C3N4C[C@H]([C@@H](C4)O)N5CCN(CC5)C(=O)C6=CC=C(C=C6)Cl)C(F)(F)F
InChI: InChI=1S/C27H27ClF3N7O3/c28-17-3-1-16(2-4-17)24(40)36-11-9-35(10-12-36)21-14-37(15-22(21)39)23-19-13-18(38-8-7-32-26(38)41)5-6-20(19)33-25(34-23)27(29,30)31/h1-6,13,21-22,39H,7-12,14-15H2,(H,32,41)/t21-,22-/m1/s1
SMILES: CCO[C@H]1[C@@H]([C@H](C=C(O1)C(=O)NC2CC3CCC2C3)C4=COC5=CC=CC=C5C4=O)CCOCCOCCO
InChI: InChI=1S/C30H39NO8/c1-2-37-30-21(9-11-35-13-14-36-12-10-32)23(24-18-38-26-6-4-3-5-22(26)28(24)33)17-27(39-30)29(34)31-25-16-19-7-8-20(25)15-19/h3-6,17-21,23,25,30,32H,2,7-16H2,1H3,(H,31,34)/t19?,20?,21-,23+,25?,30-/m1/s1
SMILES: CCN(CC)CCNC(=O)C1=CC(=C(C=C1OC)N)Cl.C[C@@]1(C(=O)N2[C@H](C(=O)N3CCC[C@H]3[C@@]2(O1)O)CC4=CC=CC=C4)NC(=O)[C@@H]5C[C@H]6[C@@H](CC7=CNC8=CC=CC6=C78)N(C5)C.CS(=O)(=O)O.O.Cl
InChI: InChI=1S/C33H37N5O5.C14H22ClN3O2.CH4O3S.ClH.H2O/c1-32(35-29(39)21-15-23-22-10-6-11-24-28(22)20(17-34-24)16-25(23)36(2)18-21)31(41)38-26(14-19-8-4-3-5-9-19)30(40)37-13-7-12-27(37)33(38,42)43-32;1-4-18(5-2)7-6-17-14(19)10-8-11(15)12(16)9-13(10)20-3;1-5(2,3)4;;/h3-6,8-11,17,21,23,25-27,34,42H,7,12-16,18H2,1-2H3,(H,35,39);8-9H,4-7,16H2,1-3H3,(H,17,19);1H3,(H,2,3,4);1H;1H2/t21-,23-,25-,26+,27+,32-,33+;;;;/m1..../s1
SMILES: CC(C)[C@@H](C(=O)O)NC(=O)N[C@H](C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)N[C@@H](CC(F)F)C(=O)N)C2(C)C)C(C)(C)C
InChI: InChI=1S/C24H39F2N5O6/c1-10(2)15(21(35)36)29-22(37)30-17(23(3,4)5)20(34)31-9-11-14(24(11,6)7)16(31)19(33)28-12(18(27)32)8-13(25)26/h10-17H,8-9H2,1-7H3,(H2,27,32)(H,28,33)(H,35,36)(H2,29,30,37)/t11-,12-,14-,15-,16-,17+/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)C4=CC=CC(=C4)CNC(=O)[C@H](C)OC(=O)C)CSC5=CC=C(C=C5)NC(=O)C
InChI: InChI=1S/C39H42N2O7S/c1-24-36(23-49-35-17-15-34(16-18-35)41-26(3)43)47-39(48-37(24)30-13-11-28(22-42)12-14-30)33-10-6-9-32(20-33)31-8-5-7-29(19-31)21-40-38(45)25(2)46-27(4)44/h5-20,24-25,36-37,39,42H,21-23H2,1-4H3,(H,40,45)(H,41,43)/t24-,25-,36+,37+,39+/m0/s1
SMILES: CC1=CCC[C@]2([C@@H](CC[C@]2(CN(CC3=CC=CC4=CC=CC=C43)C(=O)NC(C)C)O)C5=C(C=C(C[C@H](CC1)O)C=C5)C(=O)C6=CC=C(C=C6)C7=CC=CC=C7)C
InChI: InChI=1S/C50H56N2O4/c1-34(2)51-48(55)52(32-41-17-10-16-39-15-8-9-18-43(39)41)33-50(56)29-27-46-44-26-20-36(30-42(53)25-19-35(3)12-11-28-49(46,50)4)31-45(44)47(54)40-23-21-38(22-24-40)37-13-6-5-7-14-37/h5-10,12-18,20-24,26,31,34,42,46,53,56H,11,19,25,27-30,32-33H2,1-4H3,(H,51,55)/t42-,46-,49-,50+/m0/s1
SMILES: C[C@@H]1CC[C@H]([C@@H](C1)OC(=O)/C=C/[N+](=O)[O-])C(C)(C)C2=CC=CC=C2
InChI: InChI=1S/C19H25NO4/c1-14-9-10-16(19(2,3)15-7-5-4-6-8-15)17(13-14)24-18(21)11-12-20(22)23/h4-8,11-12,14,16-17H,9-10,13H2,1-3H3/b12-11+/t14-,16-,17-/m1/s1
SMILES: C[C@H]1C[C@]([C@H](CN1C)C)(CCNCC2=CC=C(C=C2)OC(C)C)O
InChI: InChI=1S/C20H34N2O2/c1-15(2)24-19-8-6-18(7-9-19)13-21-11-10-20(23)12-17(4)22(5)14-16(20)3/h6-9,15-17,21,23H,10-14H2,1-5H3/t16-,17-,20-/m0/s1
SMILES: CCCOC(=O)C1=C(SC2=C1CCCCC2)NC(=O)[C@@H]3[C@@H]4C[C@H]([C@H]3C(=O)[O-])C=C4
InChI: InChI=1S/C22H27NO5S/c1-2-10-28-22(27)18-14-6-4-3-5-7-15(14)29-20(18)23-19(24)16-12-8-9-13(11-12)17(16)21(25)26/h8-9,12-13,16-17H,2-7,10-11H2,1H3,(H,23,24)(H,25,26)/p-1/t12-,13+,16+,17+/m0/s1
SMILES: CCCCCNC(=O)OC[C@@]12CO[C@H]([C@@H]([C@@H]1C)C(=C[C@@H]2C)C)/C=C/C
InChI: InChI=1S/C21H35NO3/c1-6-8-9-11-22-20(23)25-14-21-13-24-18(10-7-2)19(17(21)5)15(3)12-16(21)4/h7,10,12,16-19H,6,8-9,11,13-14H2,1-5H3,(H,22,23)/b10-7+/t16-,17-,18-,19+,21+/m0/s1
SMILES: C/C(=C\C(=O)O)/CC[C@@H]1[C@]2(CCCC([C@@H]2CC[C@@]1(C)O)(C)C)C
InChI: InChI=1S/C20H34O3/c1-14(13-17(21)22)7-8-16-19(4)11-6-10-18(2,3)15(19)9-12-20(16,5)23/h13,15-16,23H,6-12H2,1-5H3,(H,21,22)/b14-13+/t15-,16+,19-,20+/m0/s1
SMILES: CC1=CC=C(C=C1)S(=O)(=O)N2C[C@H]([C@@H]([C@@H]([C@H]2COC)OC(=O)C3=CC=CC=C3)OC(=O)C)OC(=O)C
InChI: InChI=1S/C25H29NO9S/c1-16-10-12-20(13-11-16)36(30,31)26-14-22(33-17(2)27)24(34-18(3)28)23(21(26)15-32-4)35-25(29)19-8-6-5-7-9-19/h5-13,21-24H,14-15H2,1-4H3/t21-,22-,23-,24+/m1/s1
SMILES: CC(OC(=O)C)OC(=O)C1=C(CS[C@H]2N1C(=O)[C@H]2NC(=O)C(=NOC)C3=CC=CO3)COC(=O)N
InChI: InChI=1S/C20H22N4O10S/c1-9(25)33-10(2)34-19(28)15-11(7-32-20(21)29)8-35-18-14(17(27)24(15)18)22-16(26)13(23-30-3)12-5-4-6-31-12/h4-6,10,14,18H,7-8H2,1-3H3,(H2,21,29)(H,22,26)/t10?,14-,18-/m1/s1
SMILES: C[C@@H]1[C@H](CC(=O)O[C@H]1C[C@@H](COCC2=CC=CC=C2)O[Si](C)(C)C(C)(C)C)O
InChI: InChI=1S/C22H36O5Si/c1-16-19(23)13-21(24)26-20(16)12-18(27-28(5,6)22(2,3)4)15-25-14-17-10-8-7-9-11-17/h7-11,16,18-20,23H,12-15H2,1-6H3/t16-,18+,19+,20+/m1/s1
SMILES: C[C@@]12CC[C@@H]([C@]1(C)CO[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C[C@@H]2O
InChI: InChI=1S/C16H28O7/c1-15-4-3-8(5-10(15)18)16(15,2)7-22-14-13(21)12(20)11(19)9(6-17)23-14/h8-14,17-21H,3-7H2,1-2H3/t8-,9-,10+,11-,12+,13-,14-,15+,16+/m1/s1
SMILES: CC1=CC(=CC=C1)C2=NN=C(S2)NC(=O)[C@@H](C)NC(=O)[C@@H]3C[C@H]3C4=CC=CC=C4
InChI: InChI=1S/C22H22N4O2S/c1-13-7-6-10-16(11-13)21-25-26-22(29-21)24-19(27)14(2)23-20(28)18-12-17(18)15-8-4-3-5-9-15/h3-11,14,17-18H,12H2,1-2H3,(H,23,28)(H,24,26,27)/t14-,17+,18-/m1/s1
SMILES: C[C@@H]1CCC[C@H]([C@@H]1C)NC(=O)[C@@H](C)OC(=O)[C@@H](C)OC2=CC=C(C=C2)C#N
InChI: InChI=1S/C21H28N2O4/c1-13-6-5-7-19(14(13)2)23-20(24)15(3)27-21(25)16(4)26-18-10-8-17(12-22)9-11-18/h8-11,13-16,19H,5-7H2,1-4H3,(H,23,24)/t13-,14-,15-,16-,19-/m1/s1
SMILES: C[C@H]1CCC[C@H]([C@H]1C)NC2=C(C=C(C=C2)S(=O)(=O)NC)[N+](=O)[O-]
InChI: InChI=1S/C15H23N3O4S/c1-10-5-4-6-13(11(10)2)17-14-8-7-12(23(21,22)16-3)9-15(14)18(19)20/h7-11,13,16-17H,4-6H2,1-3H3/t10-,11-,13+/m0/s1
SMILES: CC(C)C1=C(C=C2C(=C1)CC[C@@H]3[C@@]2(CCCC3(C)C)C(=O)OC)O
InChI: InChI=1S/C21H30O3/c1-13(2)15-11-14-7-8-18-20(3,4)9-6-10-21(18,19(23)24-5)16(14)12-17(15)22/h11-13,18,22H,6-10H2,1-5H3/t18-,21-/m0/s1
SMILES: CC1=CC(=CC=C1)N2CCN(CC2)C(=O)C3=CC=CC=C3NC(=O)[C@@H]4CC=CC[C@H]4C(=O)O
InChI: InChI=1S/C26H29N3O4/c1-18-7-6-8-19(17-18)28-13-15-29(16-14-28)25(31)22-11-4-5-12-23(22)27-24(30)20-9-2-3-10-21(20)26(32)33/h2-8,11-12,17,20-21H,9-10,13-16H2,1H3,(H,27,30)(H,32,33)/t20-,21-/m1/s1
SMILES: C[C@H]1CCCC[C@H]1NC(=O)CN2C=NC3=C(C2=O)C=NN3C4=CC=C(C=C4)OC
InChI: InChI=1S/C21H25N5O3/c1-14-5-3-4-6-18(14)24-19(27)12-25-13-22-20-17(21(25)28)11-23-26(20)15-7-9-16(29-2)10-8-15/h7-11,13-14,18H,3-6,12H2,1-2H3,(H,24,27)/t14-,18+/m0/s1
SMILES: CCOC(=O)N1C=C(N=C1)[C@H]2[C@@H]([C@@H]([C@H](O2)COCC3=CC=CC=C3)OCC4=CC=CC=C4)OCC5=CC=CC=C5
InChI: InChI=1S/C32H34N2O6/c1-2-37-32(35)34-18-27(33-23-34)29-31(39-21-26-16-10-5-11-17-26)30(38-20-25-14-8-4-9-15-25)28(40-29)22-36-19-24-12-6-3-7-13-24/h3-18,23,28-31H,2,19-22H2,1H3/t28-,29+,30-,31+/m1/s1
SMILES: CCC(=O)O[C@H]([C@H]1C[C@@H]2CCN1C[C@@H]2C=C)C3=CC=NC4=CC=CC=C34
InChI: InChI=1S/C22H26N2O2/c1-3-15-14-24-12-10-16(15)13-20(24)22(26-21(25)4-2)18-9-11-23-19-8-6-5-7-17(18)19/h3,5-9,11,15-16,20,22H,1,4,10,12-14H2,2H3/t15-,16-,20+,22-/m0/s1
SMILES: C[C@]1(C[C@@H]2[C@@H](CO1)C(=O)C3=C([C@@H]2O)C=C(C=C3O)OC)OC
InChI: InChI=1S/C16H20O6/c1-16(21-3)6-10-11(7-22-16)15(19)13-9(14(10)18)4-8(20-2)5-12(13)17/h4-5,10-11,14,17-18H,6-7H2,1-3H3/t10-,11-,14+,16+/m1/s1
SMILES: C1=CC=C(C(=C1)COC(=O)N2[C@H]3C#C/C=C\C#C[C@H]([C@]4([C@H]3O4)C5=CC=CC=C52)O)[N+](=O)[O-]
InChI: InChI=1S/C24H16N2O6/c27-21-14-4-2-1-3-13-20-22-24(21,32-22)17-10-6-8-12-19(17)25(20)23(28)31-15-16-9-5-7-11-18(16)26(29)30/h1-2,5-12,20-22,27H,15H2/b2-1-/t20-,21+,22-,24-/m0/s1
SMILES: C[C@]12CC[C@H]3[C@H]([C@@H]1C[C@H]([C@@H]2O)I)CCC4=C3C=CC(=C4)O
InChI: InChI=1S/C18H23IO2/c1-18-7-6-13-12-5-3-11(20)8-10(12)2-4-14(13)15(18)9-16(19)17(18)21/h3,5,8,13-17,20-21H,2,4,6-7,9H2,1H3/t13-,14-,15+,16-,17+,18+/m1/s1
SMILES: CC[Si](CC)(CC)O[C@H]1CC[C@@]2([C@H]3[C@@H](C[C@]4([C@H](C3=CC=C2[C@H]1O[Si](CC)(CC)CC)CC[C@@H]4[C@H](C)[C@@H](CCC(C)C)O[Si](C)(C)C(C)(C)C)C)O[Si](C)(C)C(C)(C)C)C
InChI: InChI=1S/C51H100O4Si4/c1-22-58(23-2,24-3)54-44-34-35-50(16)42(47(44)55-59(25-4,26-5)27-6)30-29-39-41-32-31-40(38(9)43(33-28-37(7)8)52-56(18,19)48(10,11)12)51(41,17)36-45(46(39)50)53-57(20,21)49(13,14)15/h29-30,37-38,40-41,43-47H,22-28,31-36H2,1-21H3/t38-,40+,41-,43+,44-,45+,46+,47+,50-,51+/m0/s1
SMILES: C[C@@H]1[C@@H]2[C@H](C(=O)N2C(=C1S[C@H]3C[C@H](NC3)CN4CCCN5C4=CC=[N+]5C)C(=O)O)[C@@H](C)O.[Cl-]
InChI: InChI=1S/C22H31N5O4S.ClH/c1-12-18-17(13(2)28)21(29)27(18)19(22(30)31)20(12)32-15-9-14(23-10-15)11-25-6-4-7-26-16(25)5-8-24(26)3;/h5,8,12-15,17-18,23,28H,4,6-7,9-11H2,1-3H3;1H/t12-,13-,14+,15+,17-,18-;/m1./s1
SMILES: CC(C)O[C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)COCC2=CC=CC=C2)OCC3=CC=CC=C3)OCC4=CC=CC=C4)S/C(=C(\C)/O)/C(=O)C
InChI: InChI=1S/C35H42O7S/c1-24(2)41-35-34(43-33(25(3)36)26(4)37)32(40-22-29-18-12-7-13-19-29)31(39-21-28-16-10-6-11-17-28)30(42-35)23-38-20-27-14-8-5-9-15-27/h5-19,24,30-32,34-36H,20-23H2,1-4H3/b33-25+/t30-,31-,32+,34-,35+/m1/s1
SMILES: CCOC(=O)N(CC1=CC2=C(C=C1)OCO2)[C@H]3CC(=NOCC4=CC=CC=C4)C5=C[C@@H]([C@H]([C@H]6[C@@H]5[C@@]3(OC7=C6C=C(C=C7)OC8=CC(=C(C=C8)OC)C=O)OCC=C)CCCCO)CCCCO
InChI: InChI=1S/C53H60N2O12/c1-4-25-64-53-49(55(52(59)61-5-2)31-36-17-20-47-48(26-36)63-34-62-47)30-44(54-65-33-35-13-7-6-8-14-35)42-28-37(15-9-11-23-56)41(16-10-12-24-57)50(51(42)53)43-29-40(19-22-46(43)67-53)66-39-18-21-45(60-3)38(27-39)32-58/h4,6-8,13-14,17-22,26-29,32,37,41,49-51,56-57H,1,5,9-12,15-16,23-25,30-31,33-34H2,2-3H3/t37-,41+,49-,50+,51+,53+/m0/s1
SMILES: CC1(O[C@H]([C@@H](O1)[C@@H](CC2=CC=C(C=C2)OC)NC(=O)OC(C)(C)C)CO)C
InChI: InChI=1S/C20H31NO6/c1-19(2,3)27-18(23)21-15(11-13-7-9-14(24-6)10-8-13)17-16(12-22)25-20(4,5)26-17/h7-10,15-17,22H,11-12H2,1-6H3,(H,21,23)/t15-,16+,17+/m1/s1
SMILES: CCOC(=O)N1[C@@H]2C=C([C@@H]2[C@@H]3N1C(=O)[C@H]3C)C
InChI: InChI=1S/C12H16N2O3/c1-4-17-12(16)13-8-5-6(2)9(8)10-7(3)11(15)14(10)13/h5,7-10H,4H2,1-3H3/t7-,8+,9-,10+/m0/s1
SMILES: C/C=C/[C@@H]([C@@](C)([C@H]1CC[C@@H]2[C@@]1(CC[C@H]3C2=CC(=O)[C@@H]4C[C@H](CC=C3C4)O)C)O)O
InChI: InChI=1S/C25H36O4/c1-4-5-23(28)25(3,29)22-9-8-20-19-14-21(27)16-12-15(6-7-17(26)13-16)18(19)10-11-24(20,22)2/h4-6,14,16-18,20,22-23,26,28-29H,7-13H2,1-3H3/b5-4+/t16-,17-,18+,20-,22-,23-,24-,25+/m0/s1
SMILES: C1[C@@H]2C=C[C@H]1[C@H]3[C@@H]2C(=O)N(C3=O)C4=CC=C(C=C4)Cl
InChI: InChI=1S/C15H12ClNO2/c16-10-3-5-11(6-4-10)17-14(18)12-8-1-2-9(7-8)13(12)15(17)19/h1-6,8-9,12-13H,7H2/t8-,9+,12+,13-
SMILES: C=C1[C@H]([C@@H]1C(=O)NC2=CC(=CC=C2)Br)C(=O)NC3=CC(=CC=C3)Br
InChI: InChI=1S/C18H14Br2N2O2/c1-10-15(17(23)21-13-6-2-4-11(19)8-13)16(10)18(24)22-14-7-3-5-12(20)9-14/h2-9,15-16H,1H2,(H,21,23)(H,22,24)/t15-,16-/m1/s1
SMILES: CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O/C=C/C=O)OCC2=CC=CC=C2)OC(=O)C)OC(=O)C
InChI: InChI=1S/C22H26O10/c1-14(24)28-13-18-19(30-15(2)25)20(31-16(3)26)21(22(32-18)27-11-7-10-23)29-12-17-8-5-4-6-9-17/h4-11,18-22H,12-13H2,1-3H3/b11-7+/t18-,19-,20+,21-,22-/m1/s1
SMILES: C[C@@H]1C[C@@H]1C2=CC=C(O2)/C=C\3/C4=C(C=C(C=C4)Cl)NC3=O
InChI: InChI=1S/C17H14ClNO2/c1-9-6-13(9)16-5-3-11(21-16)8-14-12-4-2-10(18)7-15(12)19-17(14)20/h2-5,7-9,13H,6H2,1H3,(H,19,20)/b14-8-/t9-,13+/m1/s1
SMILES: C[C@]12CC/C(=N/O)/C[C@H]1CC[C@@H]3[C@@H]2CC[C@]4([C@@]3(CC[C@@H]4C5=CC(=O)OC5)O)C
InChI: InChI=1S/C23H33NO4/c1-21-8-5-16(24-27)12-15(21)3-4-19-18(21)6-9-22(2)17(7-10-23(19,22)26)14-11-20(25)28-13-14/h11,15,17-19,26-27H,3-10,12-13H2,1-2H3/b24-16-/t15-,17-,18+,19-,21+,22-,23+/m1/s1
SMILES: C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)CCC4=CC(=C)CC[C@]34C
InChI: InChI=1S/C20H30O/c1-13-8-10-19(2)14(12-13)4-5-15-16-6-7-18(21)20(16,3)11-9-17(15)19/h12,15-18,21H,1,4-11H2,2-3H3/t15-,16-,17-,18-,19-,20-/m0/s1
SMILES: CC1(O[C@@H]2[C@H]([C@H](O[C@@H]2O1)C(=O)CO)OCC3=CC=CC=C3)C
InChI: InChI=1S/C16H20O6/c1-16(2)21-14-13(19-9-10-6-4-3-5-7-10)12(11(18)8-17)20-15(14)22-16/h3-7,12-15,17H,8-9H2,1-2H3/t12-,13+,14-,15-/m1/s1