EdisonScientific/glyph-datasets huggingface dataset:
SMILES: C[C@]12CCC3=C([C@@H]1CCC2=O)C=CC4=CC(=C(C=C34)OC)O
InChI: InChI=1S/C19H20O3/c1-19-8-7-12-13(15(19)5-6-18(19)21)4-3-11-9-16(20)17(22-2)10-14(11)12/h3-4,9-10,15,20H,5-8H2,1-2H3/t15-,19-/m0/s1
SMILES: C1CCN(CC1)C(=O)C2=CC=C(C=C2)NC(=O)[C@H]3[C@@H]4CC[C@@H](C4)[C@@H]3C(=O)O
InChI: InChI=1S/C21H26N2O4/c24-19(17-14-4-5-15(12-14)18(17)21(26)27)22-16-8-6-13(7-9-16)20(25)23-10-2-1-3-11-23/h6-9,14-15,17-18H,1-5,10-12H2,(H,22,24)(H,26,27)/t14-,15+,17+,18+/m1/s1
SMILES: C1[C@@H]2[C@@H]([C@@H]([C@H](O2)C(=O)NC[C@@H]3[C@@H]([C@@H]([C@H](O3)C(=O)NC[C@@H]4[C@@H]([C@@H]([C@H](O4)C(=O)N1)O)O)O)O)O)O
InChI: InChI=1S/C18H27N3O12/c22-7-4-1-19-16(28)13-11(26)8(23)5(32-13)2-21-18(30)15-12(27)9(24)6(33-15)3-20-17(29)14(31-4)10(7)25/h4-15,22-27H,1-3H2,(H,19,28)(H,20,29)(H,21,30)/t4-,5-,6-,7+,8+,9+,10+,11+,12+,13+,14+,15+/m1/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(=O)[C@H]([C@@H](O2)C)O)O)CC=O)C)\C)CO[C@H]3[C@@H]([C@@H]([C@@H]([C@H](O3)C)O)OC)OC
InChI: InChI=1S/C37H58O15/c1-9-27-24(17-48-37-35(47-8)34(46-7)30(43)22(6)50-37)14-18(2)10-11-25(39)19(3)15-23(12-13-38)33(20(4)26(40)16-28(41)51-27)52-36-32(45)31(44)29(42)21(5)49-36/h10-11,13-14,19-24,26-27,29-30,32-37,40,42-43,45H,9,12,15-17H2,1-8H3/b11-10+,18-14+/t19-,20+,21+,22-,23+,24-,26-,27-,29+,30-,32+,33-,34-,35-,36-,37-/m1/s1
SMILES: C=CC1=CC=C(C=C1)N2C(=O)[C@H]3CC=C4[C@H]([C@H]3C2=O)C[C@H]5C(=O)N(C(=O)[C@]5([C@H]4C6=C(C7=CC=CC=C7C=C6)O)C8=CC=CC=C8)C9=CC(=CC=C9)Cl
InChI: InChI=1S/C44H33ClN2O5/c1-2-25-15-18-29(19-16-25)46-40(49)33-22-21-32-35(37(33)42(46)51)24-36-41(50)47(30-13-8-12-28(45)23-30)43(52)44(36,27-10-4-3-5-11-27)38(32)34-20-17-26-9-6-7-14-31(26)39(34)48/h2-21,23,33,35-38,48H,1,22,24H2/t33-,35+,36-,37-,38+,44+/m0/s1
SMILES: C[C@H]1C[C@H]1C2=CC=C(O2)/C=C(\C#N)/C(=O)NCC3=CC=CC=C3
InChI: InChI=1S/C19H18N2O2/c1-13-9-17(13)18-8-7-16(23-18)10-15(11-20)19(22)21-12-14-5-3-2-4-6-14/h2-8,10,13,17H,9,12H2,1H3,(H,21,22)/b15-10+/t13-,17+/m0/s1
SMILES: C[C@@H]1CCCC[C@@H]1NC(=O)COC(=O)CCNS(=O)(=O)C2=C(C=C(C=C2C)C)C
InChI: InChI=1S/C21H32N2O5S/c1-14-11-16(3)21(17(4)12-14)29(26,27)22-10-9-20(25)28-13-19(24)23-18-8-6-5-7-15(18)2/h11-12,15,18,22H,5-10,13H2,1-4H3,(H,23,24)/t15-,18+/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)C(Cl)(Cl)Cl)CN(C)[C@@H](C)C4=CC=CC=C4
InChI: InChI=1S/C30H33Cl3N2O4/c1-19-26(17-35(3)20(2)22-7-5-4-6-8-22)38-28(39-27(19)23-11-9-21(18-36)10-12-23)24-13-15-25(16-14-24)34-29(37)30(31,32)33/h4-16,19-20,26-28,36H,17-18H2,1-3H3,(H,34,37)/t19-,20-,26+,27+,28+/m0/s1
SMILES: C[C@@H]1CCCC[C@H]1NC(=O)COC(=O)C2=CC(=NC3=CC=CC=C32)C4=CC=C(C=C4)F
InChI: InChI=1S/C25H25FN2O3/c1-16-6-2-4-8-21(16)28-24(29)15-31-25(30)20-14-23(17-10-12-18(26)13-11-17)27-22-9-5-3-7-19(20)22/h3,5,7,9-14,16,21H,2,4,6,8,15H2,1H3,(H,28,29)/t16-,21-/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-/m0/s1
SMILES: CCCCCCCCCCCCOC(=O)N(CC1=CC=C(C=C1)F)[C@H]2CC(=NOCC3=CC=CC=C3)C4=C[C@@H]([C@H]([C@H]5[C@@H]4[C@@]2(OC6=C5C=C(C=C6)OCCSC7=CC=CC=C7)OCC=C)CCCCO)CCCCO
InChI: InChI=1S/C62H81FN2O8S/c1-3-5-6-7-8-9-10-11-12-23-39-70-61(68)65(45-47-30-32-50(63)33-31-47)58-44-56(64-72-46-48-24-15-13-16-25-48)54-42-49(26-19-21-36-66)53(29-20-22-37-67)59-55-43-51(69-40-41-74-52-27-17-14-18-28-52)34-35-57(55)73-62(58,60(54)59)71-38-4-2/h4,13-18,24-25,27-28,30-35,42-43,49,53,58-60,66-67H,2-3,5-12,19-23,26,29,36-41,44-46H2,1H3/t49-,53+,58-,59+,60+,62+/m0/s1
SMILES: C1CC[C@H]([C@@H](C1)O)O[C@H]2C(=O)[C@H]([C@@H]([C@H](O2)COC(=O)C3=CC=CC=C3)OC(=O)C4=CC=CC=C4)OC(=O)C5=CC=CC=C5
InChI: InChI=1S/C33H32O10/c34-24-18-10-11-19-25(24)40-33-27(35)29(43-32(38)23-16-8-3-9-17-23)28(42-31(37)22-14-6-2-7-15-22)26(41-33)20-39-30(36)21-12-4-1-5-13-21/h1-9,12-17,24-26,28-29,33-34H,10-11,18-20H2/t24-,25-,26-,28-,29-,33-/m1/s1
SMILES: CCOC(=O)[C@@H]1[C@H]([C@H](CN1C(=O)OCC2=CC=CC=C2)C(=C)C3=CC=CC(=C3)C4=CC=CC=C4)CC(=O)OC
InChI: InChI=1S/C32H33NO6/c1-4-38-31(35)30-27(19-29(34)37-3)28(20-33(30)32(36)39-21-23-12-7-5-8-13-23)22(2)25-16-11-17-26(18-25)24-14-9-6-10-15-24/h5-18,27-28,30H,2,4,19-21H2,1,3H3/t27-,28+,30-/m0/s1
SMILES: COC1=CC2=C(C=C1)[C@@H]3[C@@H]4[C@H]([C@H]2C5=CC=CC=C35)O4
InChI: InChI=1S/C17H14O2/c1-18-9-6-7-12-13(8-9)15-11-5-3-2-4-10(11)14(12)16-17(15)19-16/h2-8,14-17H,1H3/t14-,15+,16-,17+/m1/s1
SMILES: C[C@@H]1CCC[C@H]([C@@H]1C)NC(=O)C[NH+]2CCN(CC2)S(=O)(=O)C3=CC=CC=C3Cl
InChI: InChI=1S/C20H30ClN3O3S/c1-15-6-5-8-18(16(15)2)22-20(25)14-23-10-12-24(13-11-23)28(26,27)19-9-4-3-7-17(19)21/h3-4,7,9,15-16,18H,5-6,8,10-14H2,1-2H3,(H,22,25)/p+1/t15-,16-,18-/m1/s1
SMILES: C[C@H]1[C@@H](C(=O)N1S(=O)(=O)O)NC(=O)/C(=N\OC(C)(C)C(=O)NNC(=O)C)/C2=CSC(=N2)N
InChI: InChI=1S/C15H21N7O8S2/c1-6-9(12(25)22(6)32(27,28)29)18-11(24)10(8-5-31-14(16)17-8)21-30-15(3,4)13(26)20-19-7(2)23/h5-6,9H,1-4H3,(H2,16,17)(H,18,24)(H,19,23)(H,20,26)(H,27,28,29)/b21-10-/t6-,9-/m0/s1
SMILES: C[C@@H]1CCC[C@H]([C@@H]1C)NC(=O)COC(=O)C2=NC=C(N=C2)C
InChI: InChI=1S/C16H23N3O3/c1-10-5-4-6-13(12(10)3)19-15(20)9-22-16(21)14-8-17-11(2)7-18-14/h7-8,10,12-13H,4-6,9H2,1-3H3,(H,19,20)/t10-,12-,13-/m1/s1
SMILES: C[C@]12CCC3C(C1CC[C@H]2O)[C@H](C=C4[C@@]3(CC[C@@H](C4)O)C)O
InChI: InChI=1S/C19H30O3/c1-18-7-5-12(20)9-11(18)10-15(21)17-13-3-4-16(22)19(13,2)8-6-14(17)18/h10,12-17,20-22H,3-9H2,1-2H3/t12-,13?,14?,15-,16+,17?,18-,19-/m0/s1
SMILES: C[C@H]1CCC[C@H]([C@H]1C)NC(=O)[C@H](C)OC(=O)C2=NN3C(=CC(=NC3=N2)C)C
InChI: InChI=1S/C19H27N5O3/c1-10-7-6-8-15(13(10)4)21-17(25)14(5)27-18(26)16-22-19-20-11(2)9-12(3)24(19)23-16/h9-10,13-15H,6-8H2,1-5H3,(H,21,25)/t10-,13-,14-,15+/m0/s1
SMILES: CCC1=C(N(C(=O)C(=N1)C2=C(C=C(C=C2)Cl)Cl)C)N[C@@H]3CN(C[C@@H]3OCC)C(=O)OC(C)C
InChI: InChI=1S/C23H30Cl2N4O4/c1-6-17-21(27-18-11-29(12-19(18)32-7-2)23(31)33-13(3)4)28(5)22(30)20(26-17)15-9-8-14(24)10-16(15)25/h8-10,13,18-19,27H,6-7,11-12H2,1-5H3/t18-,19+/m1/s1
SMILES: CCCCN1[C@H]2CC[C@@H](C1=O)[C@@H](CC(=O)[C@H]2C(=O)OC)NC(=O)OC(C)(C)C
InChI: InChI=1S/C20H32N2O6/c1-6-7-10-22-14-9-8-12(17(22)24)13(21-19(26)28-20(2,3)4)11-15(23)16(14)18(25)27-5/h12-14,16H,6-11H2,1-5H3,(H,21,26)/t12-,13-,14+,16+/m1/s1
SMILES: C[C@@H]1CCC[C@@H]([C@@H]1C)NC(=O)[C@@H](C)OC(=O)CNC(=O)C2=CC=CC=C2OC
InChI: InChI=1S/C21H30N2O5/c1-13-8-7-10-17(14(13)2)23-20(25)15(3)28-19(24)12-22-21(26)16-9-5-6-11-18(16)27-4/h5-6,9,11,13-15,17H,7-8,10,12H2,1-4H3,(H,22,26)(H,23,25)/t13-,14-,15-,17+/m1/s1
SMILES: C1=CC=C2C(=C1)C3[C@H]4[C@@H](C2(C5=CC=CC=C35)O)C(=O)N(C4=O)C6=CC=CC=C6[N+](=O)[O-]
InChI: InChI=1S/C24H16N2O5/c27-22-20-19-13-7-1-3-9-15(13)24(29,16-10-4-2-8-14(16)19)21(20)23(28)25(22)17-11-5-6-12-18(17)26(30)31/h1-12,19-21,29H/t19?,20-,21+,24?/m0/s1
SMILES: CC(C)(C)[Si](C)(C)O[C@@H]1[C@H](S[C@H]([C@@H]1O[Si](C)(C)C(C)(C)C)N2C=NC3=C(N=C(N=C32)Cl)NC4CCCC4)CO
InChI: InChI=1S/C27H48ClN5O3SSi2/c1-26(2,3)38(7,8)35-20-18(15-34)37-24(21(20)36-39(9,10)27(4,5)6)33-16-29-19-22(30-17-13-11-12-14-17)31-25(28)32-23(19)33/h16-18,20-21,24,34H,11-15H2,1-10H3,(H,30,31,32)/t18-,20-,21-,24-/m1/s1
SMILES: CC(C)(C)[Si](C)(C)O[C@@H]1[C@H](C[C@H]([C@@H]1O[Si](C)(C)C(C)(C)C)S)CO
InChI: InChI=1S/C18H40O3SSi2/c1-17(2,3)23(7,8)20-15-13(12-19)11-14(22)16(15)21-24(9,10)18(4,5)6/h13-16,19,22H,11-12H2,1-10H3/t13-,14-,15-,16+/m1/s1
SMILES: CCC(=O)OC1C2=C([C@H](CC(C2(C)C)[C@H]([C@H]3[C@](C1=O)([C@H](C[C@@H]4[C@]3(CO4)OC(=O)C)O)C)OC(=O)C5=CC=CC=C5)OC(=O)[C@@H]([C@H](C=C(C)C)NC(=O)OC(C)(C)C)O)C
InChI: InChI=1S/C44H59NO14/c1-12-31(48)56-35-32-23(4)28(55-39(52)33(49)27(18-22(2)3)45-40(53)59-41(6,7)8)19-26(42(32,9)10)34(57-38(51)25-16-14-13-15-17-25)36-43(11,37(35)50)29(47)20-30-44(36,21-54-30)58-24(5)46/h13-18,26-30,33-36,47,49H,12,19-21H2,1-11H3,(H,45,53)/t26?,27-,28-,29-,30+,33+,34+,35?,36-,43+,44-/m0/s1
SMILES: COCCOC(=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=C(C=C6)OCCO)C7=CC=CC=C7)C8=CC=CC=C8)C(=O)NCC=C
InChI: InChI=1S/C50H49N3O9/c1-3-27-51-46(55)41-43-47(56)62-44(36-17-11-6-12-18-36)42(35-15-9-5-10-16-35)53(43)45(37-22-24-38(25-23-37)60-29-28-54)50(41)39-32-34(20-19-33-13-7-4-8-14-33)21-26-40(39)52(48(50)57)49(58)61-31-30-59-2/h3,5-6,9-13,15-18,21-26,32,41-45,54H,1,4,7-8,14,27-31H2,2H3,(H,51,55)/t41-,42-,43-,44+,45+,50-/m1/s1
SMILES: C[C@]12CC[C@H]3[C@H]([C@@H]1CC=C([C@]2(CCC4=CC=C(C=C4)O)O)Cl)CCC5=C3C=CC(=C5)O
InChI: InChI=1S/C27H31ClO3/c1-26-14-13-22-21-9-7-20(30)16-18(21)4-8-23(22)24(26)10-11-25(28)27(26,31)15-12-17-2-5-19(29)6-3-17/h2-3,5-7,9,11,16,22-24,29-31H,4,8,10,12-15H2,1H3/t22-,23-,24+,26+,27+/m1/s1
SMILES: C[C@H]1CC2=C([C@@H](NC3=CC=CC=C3N2)C4=CC=C(S4)Cl)C(=O)[C@@H]1C(=O)OC
InChI: InChI=1S/C20H19ClN2O3S/c1-10-9-13-17(19(24)16(10)20(25)26-2)18(14-7-8-15(21)27-14)23-12-6-4-3-5-11(12)22-13/h3-8,10,16,18,22-23H,9H2,1-2H3/t10-,16+,18-/m0/s1
SMILES: COC1=CC=C(C=C1)S(=O)(=O)N2CCC[C@H]([C@@H]2C(=O)NO)C#C
InChI: InChI=1S/C15H18N2O5S/c1-3-11-5-4-10-17(14(11)15(18)16-19)23(20,21)13-8-6-12(22-2)7-9-13/h1,6-9,11,14,19H,4-5,10H2,2H3,(H,16,18)/t11-,14-/m1/s1
SMILES: C[C@H](CC[C@@H]1CC1(C)C)[C@H]2CC[C@@]3([C@@]2(CC=C4[C@H]3CCC5[C@]4(CC[C@H](C5(C)C)O)C)C)C
InChI: InChI=1S/C31H52O/c1-20(9-10-21-19-27(21,2)3)22-13-17-31(8)24-11-12-25-28(4,5)26(32)15-16-29(25,6)23(24)14-18-30(22,31)7/h14,20-22,24-26,32H,9-13,15-19H2,1-8H3/t20-,21-,22-,24-,25?,26-,29+,30-,31+/m1/s1
SMILES: C[C@@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@]1(C(=O)C[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CCC5(C4)OCCO5)C)O)C
InChI: InChI=1S/C26H40O6/c1-15(4-7-22(29)30)17-5-6-18-23-19(13-21(28)25(17,18)3)24(2)8-9-26(31-10-11-32-26)14-16(24)12-20(23)27/h15-20,23,27H,4-14H2,1-3H3,(H,29,30)/t15-,16+,17+,18+,19-,20+,23-,24-,25+/m0/s1
SMILES: [C@H]12[C@@H]([C@H]1[C@@](C(C2O)O)(C(=O)O)N)C(=O)O
InChI: InChI=1S/C8H11NO6/c9-8(7(14)15)3-1(2(3)6(12)13)4(10)5(8)11/h1-5,10-11H,9H2,(H,12,13)(H,14,15)/t1-,2-,3-,4?,5?,8+/m0/s1
SMILES: CS(=O)(=O)C1=CC=C(C=C1)C(=O)N[C@H]2CCCC[C@H]2NC(=O)CNC(=O)C3=CC(=CC=C3)C(F)(F)F
InChI: InChI=1S/C24H26F3N3O5S/c1-36(34,35)18-11-9-15(10-12-18)23(33)30-20-8-3-2-7-19(20)29-21(31)14-28-22(32)16-5-4-6-17(13-16)24(25,26)27/h4-6,9-13,19-20H,2-3,7-8,14H2,1H3,(H,28,32)(H,29,31)(H,30,33)/t19-,20+/m1/s1
SMILES: C1[C@@H]([C@H]([C@@H]([C@H](N1)COCC2=CC=CC=C2)OCC3=CC=CC=C3)OCC4=CC=CC=C4)NC(=O)OCC5=CC=CC=C5
InChI: InChI=1S/C35H38N2O5/c38-35(42-25-30-19-11-4-12-20-30)37-31-21-36-32(26-39-22-27-13-5-1-6-14-27)34(41-24-29-17-9-3-10-18-29)33(31)40-23-28-15-7-2-8-16-28/h1-20,31-34,36H,21-26H2,(H,37,38)/t31-,32+,33+,34+/m0/s1
SMILES: CC(C)(C)[Si](C)(C)OC/C=C/[C@H]1CC[C@@H]2[C@]1(CCC2)O
InChI: InChI=1S/C17H32O2Si/c1-16(2,3)20(4,5)19-13-7-9-15-11-10-14-8-6-12-17(14,15)18/h7,9,14-15,18H,6,8,10-13H2,1-5H3/b9-7+/t14-,15+,17+/m1/s1
SMILES: CCOC(=O)C([C@@H]1C=CC[C@@H]2[C@H]1CN(CC2=C(C)C)S(=O)(=O)C3=CC=C(C=C3)C)C(=O)OCC
InChI: InChI=1S/C26H35NO6S/c1-6-32-25(28)24(26(29)33-7-2)21-10-8-9-20-22(17(3)4)15-27(16-23(20)21)34(30,31)19-13-11-18(5)12-14-19/h8,10-14,20-21,23-24H,6-7,9,15-16H2,1-5H3/t20-,21+,23+/m0/s1
SMILES: C1C[C@H]2C[C@H]1C[C@H]2NC(=S)NNC(=O)C3=CNC4=CC=CC=C43
InChI: InChI=1S/C17H20N4OS/c22-16(13-9-18-14-4-2-1-3-12(13)14)20-21-17(23)19-15-8-10-5-6-11(15)7-10/h1-4,9-11,15,18H,5-8H2,(H,20,22)(H2,19,21,23)/t10-,11-,15+/m0/s1
SMILES: C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@H](CO[C@H]2O[C@H]3CC[C@]4([C@H](C3(C)C)CC[C@@]5([C@@H]4CC=C6[C@]5(CC[C@@]7([C@H]6CC(CC7)(C)C)C(=O)O)C)C)C)O)O)O)O)O
InChI: InChI=1S/C41H66O11/c1-21-28(43)30(45)31(46)33(50-21)52-32-29(44)24(42)20-49-34(32)51-27-12-13-38(6)25(37(27,4)5)11-14-40(8)26(38)10-9-22-23-19-36(2,3)15-17-41(23,35(47)48)18-16-39(22,40)7/h9,21,23-34,42-46H,10-20H2,1-8H3,(H,47,48)/t21-,23-,24-,25-,26+,27-,28-,29-,30+,31+,32+,33-,34-,38-,39+,40+,41-/m0/s1
SMILES: CC(C)(C)OC(=O)[C@H]1CC[C@H]([C@@H]1N(CC2=CC=CC=C2)CC3=CC=CC=C3)CC4=CC=CC=C4
InChI: InChI=1S/C31H37NO2/c1-31(2,3)34-30(33)28-20-19-27(21-24-13-7-4-8-14-24)29(28)32(22-25-15-9-5-10-16-25)23-26-17-11-6-12-18-26/h4-18,27-29H,19-23H2,1-3H3/t27-,28-,29-/m0/s1
SMILES: C[C@H](/C=C/[C@H](CO)C(C)(C)O)[C@H]1CCC\2[C@@]1(CCC/C2=C\C=C\3/C[C@H](C[C@@H](C3=C)O)O)C
InChI: InChI=1S/C28H44O4/c1-18(8-11-22(17-29)27(3,4)32)24-12-13-25-20(7-6-14-28(24,25)5)9-10-21-15-23(30)16-26(31)19(21)2/h8-11,18,22-26,29-32H,2,6-7,12-17H2,1,3-5H3/b11-8+,20-9+,21-10+/t18-,22-,23-,24-,25?,26+,28-/m1/s1
SMILES: C[C@@H]1CCCC[C@@H]1NC(=S)NC2CC[NH+](CC2)CC3=CC=CC=C3
InChI: InChI=1S/C20H31N3S/c1-16-7-5-6-10-19(16)22-20(24)21-18-11-13-23(14-12-18)15-17-8-3-2-4-9-17/h2-4,8-9,16,18-19H,5-7,10-15H2,1H3,(H2,21,22,24)/p+1/t16-,19+/m1/s1
SMILES: C[C@@]1([C@H]([C@@H](C2=CC=CC=C2O1)N=C(NC#N)NC3=CC=C(C=C3)Cl)O)C(OC)OC
InChI: InChI=1S/C21H23ClN4O4/c1-21(19(28-2)29-3)18(27)17(15-6-4-5-7-16(15)30-21)26-20(24-12-23)25-14-10-8-13(22)9-11-14/h4-11,17-19,27H,1-3H3,(H2,24,25,26)/t17-,18+,21-/m1/s1
SMILES: C[C@H]1CCCC[C@@H]1NC(=O)CSC2=NC3=C(C(=CS3)C4=CC=CS4)C(=O)N2
InChI: InChI=1S/C19H21N3O2S3/c1-11-5-2-3-6-13(11)20-15(23)10-27-19-21-17(24)16-12(9-26-18(16)22-19)14-7-4-8-25-14/h4,7-9,11,13H,2-3,5-6,10H2,1H3,(H,20,23)(H,21,22,24)/t11-,13-/m0/s1
SMILES: C1[C@@H]2[C@@H]3[C@H]([C@@H]4C5=CC=CC=C5C=CN4[C@@H]3C(=O)N)C(=O)[C@H](O1)O2
InChI: InChI=1S/C17H16N2O4/c18-16(21)14-11-10-7-22-17(23-10)15(20)12(11)13-9-4-2-1-3-8(9)5-6-19(13)14/h1-6,10-14,17H,7H2,(H2,18,21)/t10-,11-,12-,13+,14+,17-/m1/s1
SMILES: C[C@H]1CC2(C[C@@H]([C@@H]([C@@H](O2)CO)OCC3=CC=C(C=C3)OC)C)O[C@H]([C@H]1OCC4=CC=C(C=C4)OC)CO
InChI: InChI=1S/C29H40O8/c1-19-13-29(36-25(15-30)27(19)34-17-21-5-9-23(32-3)10-6-21)14-20(2)28(26(16-31)37-29)35-18-22-7-11-24(33-4)12-8-22/h5-12,19-20,25-28,30-31H,13-18H2,1-4H3/t19-,20-,25-,26-,27-,28-,29?/m0/s1
SMILES: C[C@H]1[C@H]2CC[C@](C2=C)(C(=O)[C@@H]1[Se]C3=CC=CC=C3)C
InChI: InChI=1S/C17H20OSe/c1-11-14-9-10-17(3,12(14)2)16(18)15(11)19-13-7-5-4-6-8-13/h4-8,11,14-15H,2,9-10H2,1,3H3/t11-,14+,15+,17+/m0/s1
SMILES: C1CCC(C1)N2[C@H]([C@@H](C3=CC=CC=C3C2=O)C(=O)O)C4=CC=C(C=C4)[N+](=O)[O-]
InChI: InChI=1S/C21H20N2O5/c24-20-17-8-4-3-7-16(17)18(21(25)26)19(22(20)14-5-1-2-6-14)13-9-11-15(12-10-13)23(27)28/h3-4,7-12,14,18-19H,1-2,5-6H2,(H,25,26)/t18-,19+/m1/s1
SMILES: C[C@H]1C=C(C[C@H]2[C@@H]1C(=O)N(C2=O)CC3=C[N+](=CC=C3)C)C
InChI: InChI=1S/C17H21N2O2/c1-11-7-12(2)15-14(8-11)16(20)19(17(15)21)10-13-5-4-6-18(3)9-13/h4-7,9,12,14-15H,8,10H2,1-3H3/q+1/t12-,14-,15+/m0/s1
SMILES: C[C@@H]1CCCC[C@@]12C(=O)N(C(=O)N2)CC(=O)O[C@@H](C)C(=O)NC(=O)NC(C)C
InChI: InChI=1S/C18H28N4O6/c1-10(2)19-16(26)20-14(24)12(4)28-13(23)9-22-15(25)18(21-17(22)27)8-6-5-7-11(18)3/h10-12H,5-9H2,1-4H3,(H,21,27)(H2,19,20,24,26)/t11-,12+,18+/m1/s1
SMILES: CN(CC#CC1=CC2=C(C=C1)NC(=O)[C@@]23[C@H]([C@@H]4C(=O)O[C@H]([C@H](N4[C@H]3C5=CC=C(C=C5)OCCO)C6=CC=CC=C6)C7=CC=CC=C7)C(=O)NCC=C)CC8=CC=CC=C8
InChI: InChI=1S/C49H46N4O6/c1-3-27-50-46(55)41-43-47(56)59-44(36-19-11-6-12-20-36)42(35-17-9-5-10-18-35)53(43)45(37-22-24-38(25-23-37)58-30-29-54)49(41)39-31-33(21-26-40(39)51-48(49)57)16-13-28-52(2)32-34-14-7-4-8-15-34/h3-12,14-15,17-26,31,41-45,54H,1,27-30,32H2,2H3,(H,50,55)(H,51,57)/t41-,42-,43-,44+,45+,49-/m1/s1
SMILES: CC1=C(C(=NN1CC(=O)OCC(=O)N2CCC[C@H]3[C@@H]2CCCC3)C)[N+](=O)[O-]
InChI: InChI=1S/C18H26N4O5/c1-12-18(22(25)26)13(2)21(19-12)10-17(24)27-11-16(23)20-9-5-7-14-6-3-4-8-15(14)20/h14-15H,3-11H2,1-2H3/t14-,15-/m0/s1
SMILES: C1=CC=C(C=C1)CN2C(=O)[C@@H]3[C@H](C2=O)C4(C5=CC=CC=C5C3C6=CC=CC=C64)CO
InChI: InChI=1S/C26H21NO3/c28-15-26-19-12-6-4-10-17(19)21(18-11-5-7-13-20(18)26)22-23(26)25(30)27(24(22)29)14-16-8-2-1-3-9-16/h1-13,21-23,28H,14-15H2/t21?,22-,23+,26?/m0/s1
SMILES: C[C@H]1C[C@H]([C@@H](C[NH+]1C)C)[NH2+]CCC[NH+](C)C
InChI: InChI=1S/C13H29N3/c1-11-10-16(5)12(2)9-13(11)14-7-6-8-15(3)4/h11-14H,6-10H2,1-5H3/p+3/t11-,12+,13-/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(=C4)CNC(=O)[C@@H](CC5=CC=CC=C5)NS(=O)(=O)C6=CC=C(C=C6)C)CN7CCC8(CC7)C(=O)NCN8C9=CC=CC=C9
InChI: InChI=1S/C55H59N5O7S/c1-38-16-26-48(27-17-38)68(64,65)58-49(33-40-10-5-3-6-11-40)52(62)56-34-42-12-9-13-46(32-42)43-22-24-45(25-23-43)53-66-50(39(2)51(67-53)44-20-18-41(36-61)19-21-44)35-59-30-28-55(29-31-59)54(63)57-37-60(55)47-14-7-4-8-15-47/h3-27,32,39,49-51,53,58,61H,28-31,33-37H2,1-2H3,(H,56,62)(H,57,63)/t39-,49-,50+,51+,53+/m1/s1
SMILES: CCC[C@@H]1[C@@H]2[C@H](/C=C/CC[C@@H](C(=O)O1)OC(=O)/C=C/C=C/C)OC(O2)(C)C
InChI: InChI=1S/C21H30O6/c1-5-7-8-14-18(22)24-17-13-10-9-12-16-19(27-21(3,4)26-16)15(11-6-2)25-20(17)23/h5,7-9,12,14-17,19H,6,10-11,13H2,1-4H3/b7-5+,12-9+,14-8+/t15-,16+,17+,19-/m1/s1
SMILES: CC(=O)NC1=CC2=C(C=C1)N[C@H]([C@H]3[C@H]2[C@H]([C@H](C3)SC4=CC=CC=C4[N+](=O)[O-])Cl)C5=CC=CC=C5F
InChI: InChI=1S/C26H23ClFN3O3S/c1-14(32)29-15-10-11-20-17(12-15)24-18(26(30-20)16-6-2-3-7-19(16)28)13-23(25(24)27)35-22-9-5-4-8-21(22)31(33)34/h2-12,18,23-26,30H,13H2,1H3,(H,29,32)/t18-,23+,24+,25+,26+/m1/s1
SMILES: C1=CC=C(C=C1)CC2=CC=CC=C2[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O
InChI: InChI=1S/C19H22O5/c20-11-15-16(21)17(22)18(23)19(24-15)14-9-5-4-8-13(14)10-12-6-2-1-3-7-12/h1-9,15-23H,10-11H2/t15-,16-,17+,18-,19+/m1/s1
SMILES: CC1=C(C(=CC=C1)[C@H]2C3=CC[C@H]4[C@@H]([C@@H]3C[C@@H]5[C@]2(C(=O)C=C(C5=O)C6=CC=CC=C6)C7=CC=CC=C7)C(=O)N(C4=O)N(C)C8=C(C=CC(=N8)C(F)(F)F)Cl)O
InChI: InChI=1S/C42H33ClF3N3O5/c1-22-10-9-15-27(36(22)51)35-25-16-17-26-34(40(54)49(39(26)53)48(2)38-31(43)18-19-32(47-38)42(44,45)46)29(25)20-30-37(52)28(23-11-5-3-6-12-23)21-33(50)41(30,35)24-13-7-4-8-14-24/h3-16,18-19,21,26,29-30,34-35,51H,17,20H2,1-2H3/t26-,29+,30-,34-,35+,41-/m0/s1
SMILES: C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC)O)OC(=O)C)OCC2=CC=C(C=C2)OC
InChI: InChI=1S/C17H24O7/c1-10-15(22-9-12-5-7-13(20-3)8-6-12)16(24-11(2)18)14(19)17(21-4)23-10/h5-8,10,14-17,19H,9H2,1-4H3/t10-,14+,15-,16-,17+/m0/s1
SMILES: C1[C@@H]2[C@@H]3C[C@@H]4[C@H]([C@@H]3[C@H]1[C@@H]5[C@H]2O5)O4
InChI: InChI=1S/C10H12O2/c1-4-3-2-6-10(11-6)7(3)5(1)9-8(4)12-9/h3-10H,1-2H2/t3-,4+,5-,6+,7-,8-,9+,10+/m0/s1
SMILES: C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)CCC4=C3C=CC(=C4OC)OC
InChI: InChI=1S/C20H28O3/c1-20-11-10-13-12-6-8-17(22-2)19(23-3)15(12)5-4-14(13)16(20)7-9-18(20)21/h6,8,13-14,16,18,21H,4-5,7,9-11H2,1-3H3/t13-,14-,16+,18+,20+/m1/s1
SMILES: CCOC1=CC=C(C=C1)[C@@H]2[C@H]3C(=O)CC(C=C3NC4=NC(=NN24)SCC)(C)C
InChI: InChI=1S/C21H26N4O2S/c1-5-27-14-9-7-13(8-10-14)18-17-15(11-21(3,4)12-16(17)26)22-19-23-20(28-6-2)24-25(18)19/h7-11,17-18H,5-6,12H2,1-4H3,(H,22,23,24)/t17-,18-/m1/s1
SMILES: COC1=CC=C(C=C1)C(C2=CC=CC=C2)(C3=CC=C(C=C3)OC)OC[C@@H]4[C@H](C[C@@H](O4)N5C=NC6=C(N=CN=C65)NC(=O)C7=CC=CC=C7)OP(=O)(C)O
InChI: InChI=1S/C39H38N5O8P/c1-48-30-18-14-28(15-19-30)39(27-12-8-5-9-13-27,29-16-20-31(49-2)21-17-29)50-23-33-32(52-53(3,46)47)22-34(51-33)44-25-42-35-36(40-24-41-37(35)44)43-38(45)26-10-6-4-7-11-26/h4-21,24-25,32-34H,22-23H2,1-3H3,(H,46,47)(H,40,41,43,45)/t32-,33+,34+/m0/s1
SMILES: C=CC[C@@H]1[C@H]([C@H]([C@H]([C@H](O1)COCC2=CC=CC=C2)OCC3=CC=CC=C3)OCC4=CC=CC=C4)O
InChI: InChI=1S/C30H34O5/c1-2-12-26-28(31)30(34-21-25-17-10-5-11-18-25)29(33-20-24-15-8-4-9-16-24)27(35-26)22-32-19-23-13-6-3-7-14-23/h2-11,13-18,26-31H,1,12,19-22H2/t26-,27-,28-,29+,30-/m1/s1
SMILES: C1[C@@H]([C@H](O[C@H]1N2C=NC3=C(N=CN=C32)NC4[C@H]([C@@H]([C@H](C5=C4C6=C(C=CC7=CC=CC=C76)C=C5)O)O)O)CO)O
InChI: InChI=1S/C28H27N5O6/c34-10-18-17(35)9-19(39-18)33-12-31-23-27(29-11-30-28(23)33)32-22-21-16(24(36)26(38)25(22)37)8-7-14-6-5-13-3-1-2-4-15(13)20(14)21/h1-8,11-12,17-19,22,24-26,34-38H,9-10H2,(H,29,30,32)/t17-,18+,19+,22?,24-,25+,26+/m0/s1
SMILES: COC1=C(C(=C(C(=C1)[C@H]2C3=CC[C@H]4[C@@H]([C@@H]3C[C@@]5([C@]2(C(=O)N(C5=O)CBr)Cl)Cl)C(=O)N(C4=O)C6CCN(CC6)CC7=CC=CC=C7)Br)Br)O
InChI: InChI=1S/C34H32Br3Cl2N3O6/c1-48-23-13-21(26(36)27(37)28(23)43)25-19-7-8-20-24(22(19)14-33(38)31(46)41(16-35)32(47)34(25,33)39)30(45)42(29(20)44)18-9-11-40(12-10-18)15-17-5-3-2-4-6-17/h2-7,13,18,20,22,24-25,43H,8-12,14-16H2,1H3/t20-,22+,24-,25+,33+,34-/m0/s1
SMILES: CC(=O)N[C@H]1CNC(=O)/C=C/[C@@H](NC(=O)[C@H](NC(=O)[C@@H]([C@@H](NC(=O)[C@@H]2CCCN2C1=O)CCCNC(=O)OCC3=CC=CC=C3)O)CC4=CC=CC=C4)CC5=CC=C(C=C5)OCC6=C(C=CC=C6Cl)Cl
InChI: InChI=1S/C51H57Cl2N7O10/c1-32(61)56-43-29-55-45(62)24-21-36(27-34-19-22-37(23-20-34)69-31-38-39(52)15-8-16-40(38)53)57-47(64)42(28-33-11-4-2-5-12-33)59-49(66)46(63)41(58-48(65)44-18-10-26-60(44)50(43)67)17-9-25-54-51(68)70-30-35-13-6-3-7-14-35/h2-8,11-16,19-24,36,41-44,46,63H,9-10,17-18,25-31H2,1H3,(H,54,68)(H,55,62)(H,56,61)(H,57,64)(H,58,65)(H,59,66)/b24-21+/t36-,41+,42-,43+,44+,46-/m1/s1
SMILES: C/C/1=C(/CCC(=O)[C@H]2[C@@H]3[C@H](CC[C@@H]([C@@H]3[C@@H](C1)O2)COC)C(C)C)\S(=O)(=O)C4=CC=CC=C4
InChI: InChI=1S/C26H36O5S/c1-16(2)20-11-10-18(15-30-4)24-22-14-17(3)23(13-12-21(27)26(31-22)25(20)24)32(28,29)19-8-6-5-7-9-19/h5-9,16,18,20,22,24-26H,10-15H2,1-4H3/b23-17+/t18-,20-,22-,24-,25-,26+/m1/s1
SMILES: C[C@@H]1C[C@H]2CC(=O)[C@H]3[C@@]2(CCCN(CCC3)C)/C(=N/O)/C1
InChI: InChI=1S/C17H28N2O2/c1-12-9-13-11-15(20)14-5-3-7-19(2)8-4-6-17(13,14)16(10-12)18-21/h12-14,21H,3-11H2,1-2H3/b18-16+/t12-,13+,14+,17+/m1/s1
SMILES: CCOC(=O)C1=CC2=C(C=C1)N[C@H]([C@@H]3[C@H]2C=CC3)C4=CC(=CC=C4)C(F)(F)F
InChI: InChI=1S/C22H20F3NO2/c1-2-28-21(27)14-9-10-19-18(12-14)16-7-4-8-17(16)20(26-19)13-5-3-6-15(11-13)22(23,24)25/h3-7,9-12,16-17,20,26H,2,8H2,1H3/t16-,17+,20+/m1/s1
SMILES: CC1=CC=C(C=C1)S(=O)(=O)OC[C@@H]2C[C@@H]([C@H]([C@@H]([C@@H]2CC=O)C(=O)OC)OC)O
InChI: InChI=1S/C19H26O8S/c1-12-4-6-14(7-5-12)28(23,24)27-11-13-10-16(21)18(25-2)17(19(22)26-3)15(13)8-9-20/h4-7,9,13,15-18,21H,8,10-11H2,1-3H3/t13-,15+,16-,17+,18+/m0/s1
SMILES: CC1=CC[C@@H]([C@@H]/2[C@H]1C[C@@H]([C@@]3(C=C[C@@](O3)(/C(=C2)/CNC(=O)C4=CC=CC=C4)OC)C)OC(=O)/C=C/C5=CN(C=N5)C)C(C)C
InChI: InChI=1S/C35H43N3O5/c1-23(2)28-14-12-24(3)29-19-31(42-32(39)15-13-27-21-38(5)22-37-27)34(4)16-17-35(41-6,43-34)26(18-30(28)29)20-36-33(40)25-10-8-7-9-11-25/h7-13,15-18,21-23,28-31H,14,19-20H2,1-6H3,(H,36,40)/b15-13+,26-18-/t28-,29+,30-,31+,34+,35-/m1/s1
SMILES: CC1(OC[C@@H](O1)[C@@H]2[C@H]([C@@H]3[C@H](O2)OC(O3)(C)C)OCC4=CC=C(C=C4)OC)C
InChI: InChI=1S/C20H28O7/c1-19(2)23-11-14(25-19)15-16(17-18(24-15)27-20(3,4)26-17)22-10-12-6-8-13(21-5)9-7-12/h6-9,14-18H,10-11H2,1-5H3/t14-,15-,16-,17-,18-/m1/s1
SMILES: CCCCCCCCN(CCCCCCCC)C[C@@H]1[C@@H]([C@@H](O[C@@H](O1)C2=CC=C(C=C2)C3=CC=CC(=C3)CNC(=O)N[C@@H](CC4=CC=CC=C4)C(=O)OC)C5=CC=C(C=C5)CO)C
InChI: InChI=1S/C53H73N3O6/c1-5-7-9-11-13-18-33-56(34-19-14-12-10-8-6-2)38-49-40(3)50(45-27-25-42(39-57)26-28-45)62-52(61-49)46-31-29-44(30-32-46)47-24-20-23-43(35-47)37-54-53(59)55-48(51(58)60-4)36-41-21-16-15-17-22-41/h15-17,20-32,35,40,48-50,52,57H,5-14,18-19,33-34,36-39H2,1-4H3,(H2,54,55,59)/t40-,48-,49+,50+,52+/m0/s1
SMILES: C[C@H]1CCCC[C@@H]1NC(=O)C[NH+]2CCN(CC2)C3=CC=C(C=C3)O
InChI: InChI=1S/C19H29N3O2/c1-15-4-2-3-5-18(15)20-19(24)14-21-10-12-22(13-11-21)16-6-8-17(23)9-7-16/h6-9,15,18,23H,2-5,10-14H2,1H3,(H,20,24)/p+1/t15-,18-/m0/s1
SMILES: C1C[C@H](CC=C1)[C@H]2[C@H]3CC=C[C@H]3C4=C(N2)C=CC(=C4)C(=O)O
InChI: InChI=1S/C19H21NO2/c21-19(22)13-9-10-17-16(11-13)14-7-4-8-15(14)18(20-17)12-5-2-1-3-6-12/h1-2,4,7,9-12,14-15,18,20H,3,5-6,8H2,(H,21,22)/t12-,14+,15-,18-/m0/s1
SMILES: CCCCCCN(CCCCCC)C1=CC=C(C=C1)C2=C(C(=C(C#N)C#N)OC2(C)CCCN3C(=O)[C@H]4[C@H]5C=C[C@@]([C@H]4C3=O)(O5)C)C#N
InChI: InChI=1S/C39H47N5O4/c1-5-7-9-11-21-43(22-12-10-8-6-2)29-16-14-27(15-17-29)33-30(26-42)35(28(24-40)25-41)48-38(33,3)19-13-23-44-36(45)32-31-18-20-39(4,47-31)34(32)37(44)46/h14-18,20,31-32,34H,5-13,19,21-23H2,1-4H3/t31-,32+,34-,38?,39+/m1/s1
SMILES: COC1=CC=C(C=C1)[C@H]2[C@H]3CCCC[C@@]3(CCN2CC(=O)NC4CCCCC4)O
InChI: InChI=1S/C24H36N2O3/c1-29-20-12-10-18(11-13-20)23-21-9-5-6-14-24(21,28)15-16-26(23)17-22(27)25-19-7-3-2-4-8-19/h10-13,19,21,23,28H,2-9,14-17H2,1H3,(H,25,27)/t21-,23+,24+/m1/s1
SMILES: C[C@@H]1C=CCC(=O)N[C@H](C(=O)OC[C@@H]([C@H](C=CCC(=O)OC[C@H]1NS(=O)(=O)C2=CC=C(C=C2)C)C)OC)C
InChI: InChI=1S/C27H38N2O8S/c1-18-12-14-22(15-13-18)38(33,34)29-23-16-36-26(31)11-7-9-20(3)24(35-5)17-37-27(32)21(4)28-25(30)10-6-8-19(23)2/h6-9,12-15,19-21,23-24,29H,10-11,16-17H2,1-5H3,(H,28,30)/t19-,20+,21+,23-,24+/m1/s1
SMILES: CC1=CC=C(N1)C(=O)O[C@H]2[C@H]([C@@H](OC([C@@H]2OC)(C)C)OC3=C(C4=C(C=C3)C(=CC(=O)O4)OCCSC5=NC=CN5)C)O
InChI: InChI=1S/C29H33N3O9S/c1-15-6-8-18(32-15)26(35)40-24-22(34)27(41-29(3,4)25(24)36-5)38-19-9-7-17-20(14-21(33)39-23(17)16(19)2)37-12-13-42-28-30-10-11-31-28/h6-11,14,22,24-25,27,32,34H,12-13H2,1-5H3,(H,30,31)/t22-,24+,25-,27-/m1/s1
SMILES: C[C@@H]1CCCC[C@@H]1NC(=O)[C@@H](C)OC(=O)C2=CSC(=N2)C3=CC(=CC=C3)Cl
InChI: InChI=1S/C20H23ClN2O3S/c1-12-6-3-4-9-16(12)22-18(24)13(2)26-20(25)17-11-27-19(23-17)14-7-5-8-15(21)10-14/h5,7-8,10-13,16H,3-4,6,9H2,1-2H3,(H,22,24)/t12-,13-,16+/m1/s1