EdisonScientific/glyph-datasets huggingface dataset:
SMILES: CC1=C(C(=CC=C1)N2C(=O)[C@@H]3[C@@H](C2=O)C4(C5=CC=CC=C5C3C6=CC=CC=C64)C)C
InChI: InChI=1S/C27H23NO2/c1-15-9-8-14-21(16(15)2)28-25(29)23-22-17-10-4-6-12-19(17)27(3,24(23)26(28)30)20-13-7-5-11-18(20)22/h4-14,22-24H,1-3H3/t22?,23-,24-,27?/m0/s1
SMILES: C[C@@H]1[C@@H](O[C@@H](O[C@@H]1C2=CC=C(C=C2)CO)C3=CC=C(C=C3)C4=CC=CC=C4CNC(=O)[C@@H]5CCCN5C(=O)C(F)(F)F)CSC6=NN=NN6C7=CC=C(C=C7)O
InChI: InChI=1S/C40H39F3N6O6S/c1-24-34(23-56-39-45-46-47-49(39)30-16-18-31(51)19-17-30)54-37(55-35(24)27-10-8-25(22-50)9-11-27)28-14-12-26(13-15-28)32-6-3-2-5-29(32)21-44-36(52)33-7-4-20-48(33)38(53)40(41,42)43/h2-3,5-6,8-19,24,33-35,37,50-51H,4,7,20-23H2,1H3,(H,44,52)/t24-,33+,34+,35+,37+/m1/s1
SMILES: CC1=CC(=CC=C1)[C@@H]2CN(C[C@H]2C(=O)O)C(=O)OC(C)(C)C
InChI: InChI=1S/C17H23NO4/c1-11-6-5-7-12(8-11)13-9-18(10-14(13)15(19)20)16(21)22-17(2,3)4/h5-8,13-14H,9-10H2,1-4H3,(H,19,20)/t13-,14+/m0/s1
SMILES: CCCN(CCC1=CC=CC=C1)C(=O)[C@H]2[C@@H](CC=C(O2)C(=O)O)NC(=O)C
InChI: InChI=1S/C20H26N2O5/c1-3-12-22(13-11-15-7-5-4-6-8-15)19(24)18-16(21-14(2)23)9-10-17(27-18)20(25)26/h4-8,10,16,18H,3,9,11-13H2,1-2H3,(H,21,23)(H,25,26)/t16-,18-/m1/s1
SMILES: C1C(=C(N2[C@H](S1)[C@@H](C2=O)NC(=O)/C(=N\OCC(=O)O)/C3=CSC(=N3)N)C(=O)O)CSC4=C(C(=O)C5=CC(=C(C=C5S4)O)O)Br
InChI: InChI=1S/C24H18BrN5O10S4/c25-14-18(35)8-1-10(31)11(32)2-12(8)44-23(14)42-5-7-4-41-21-16(20(37)30(21)17(7)22(38)39)28-19(36)15(29-40-3-13(33)34)9-6-43-24(26)27-9/h1-2,6,16,21,31-32H,3-5H2,(H2,26,27)(H,28,36)(H,33,34)(H,38,39)/b29-15-/t16-,21-/m1/s1
SMILES: C1[C@@H]([C@H](O[C@H]1N2C=NC3=C(N=CN=C32)N)CO)O.C1=CN(C(=O)N=C1N)C[C@@H](CO)OCP(=O)(O)O
InChI: InChI=1S/C10H13N5O3.C8H14N3O6P/c11-9-8-10(13-3-12-9)15(4-14-8)7-1-5(17)6(2-16)18-7;9-7-1-2-11(8(13)10-7)3-6(4-12)17-5-18(14,15)16/h3-7,16-17H,1-2H2,(H2,11,12,13);1-2,6,12H,3-5H2,(H2,9,10,13)(H2,14,15,16)/t5-,6+,7+;6-/m00/s1
SMILES: CC1=CC2=C(C=C1C)N3C(=N2)[C@H]4[C@@H](C3=O)C5C6=CC=CC=C6C4C7=CC=CC=C57
InChI: InChI=1S/C26H20N2O/c1-13-11-19-20(12-14(13)2)28-25(27-19)23-21-15-7-3-5-9-17(15)22(24(23)26(28)29)18-10-6-4-8-16(18)21/h3-12,21-24H,1-2H3/t21?,22?,23-,24+/m1/s1
SMILES: C1C[C@@H]2C[C@H]1C[C@H]2C(=O)N3CCN(CC3)C4=CC(=CC=C4)Cl
InChI: InChI=1S/C18H23ClN2O/c19-15-2-1-3-16(12-15)20-6-8-21(9-7-20)18(22)17-11-13-4-5-14(17)10-13/h1-3,12-14,17H,4-11H2/t13-,14+,17+/m0/s1
SMILES: C[C@@H]1CC[C@@H]2[C@]13C=C(C(=O)[C@@H]([C@H]2C4=CC=C(C=C4)[N+](=O)[O-])C3=O)OC
InChI: InChI=1S/C19H19NO5/c1-10-3-8-13-15(11-4-6-12(7-5-11)20(23)24)16-17(21)14(25-2)9-19(10,13)18(16)22/h4-7,9-10,13,15-16H,3,8H2,1-2H3/t10-,13+,15+,16-,19+/m1/s1
SMILES: C[C@@H]1C[C@H]1C(=O)OCC(=O)NCC(=O)NC2=C(C(=C(C=C2)F)F)F
InChI: InChI=1S/C15H15F3N2O4/c1-7-4-8(7)15(23)24-6-12(22)19-5-11(21)20-10-3-2-9(16)13(17)14(10)18/h2-3,7-8H,4-6H2,1H3,(H,19,22)(H,20,21)/t7-,8-/m1/s1
SMILES: CC1(O[C@@H]2[C@@H]([C@H](O[C@@H]2O1)/C=N/OC)OCC3=CC=CC=C3)C
InChI: InChI=1S/C16H21NO5/c1-16(2)21-14-13(19-10-11-7-5-4-6-8-11)12(9-17-18-3)20-15(14)22-16/h4-9,12-15H,10H2,1-3H3/b17-9+/t12-,13-,14-,15-/m1/s1
SMILES: CC1=C(C=C(C=C1)[N+](=O)[O-])NC(=O)[C@@H]2CC(=O)O[C@@]23CCOC(C3)(C)C
InChI: InChI=1S/C18H22N2O6/c1-11-4-5-12(20(23)24)8-14(11)19-16(22)13-9-15(21)26-18(13)6-7-25-17(2,3)10-18/h4-5,8,13H,6-7,9-10H2,1-3H3,(H,19,22)/t13-,18+/m0/s1
SMILES: C[C@@H]1[C@@]23CCC[N+]4([C@@H]2[C@@]5([C@@]1([C@@H](C3)C(=O)OC)NC6=CC=CC=C65)CC4)C
InChI: InChI=1S/C22H29N2O2/c1-14-20-9-6-11-24(2)12-10-21(19(20)24)15-7-4-5-8-17(15)23-22(14,21)16(13-20)18(25)26-3/h4-5,7-8,14,16,19,23H,6,9-13H2,1-3H3/q+1/t14-,16+,19+,20+,21-,22-,24?/m1/s1
SMILES: CC(=O)N[C@H]1[C@H]([C@@H]([C@@H](O[C@@H]1OCCC2=CC=CC=C2)CO)O)O
InChI: InChI=1S/C16H23NO6/c1-10(19)17-13-15(21)14(20)12(9-18)23-16(13)22-8-7-11-5-3-2-4-6-11/h2-6,12-16,18,20-21H,7-9H2,1H3,(H,17,19)/t12-,13-,14+,15+,16-/m0/s1
SMILES: COC1=CC=C(C=C1)N2[C@H]([C@@](C2=O)(CC=C)O)[C@@H](CO)O
InChI: InChI=1S/C15H19NO5/c1-3-8-15(20)13(12(18)9-17)16(14(15)19)10-4-6-11(21-2)7-5-10/h3-7,12-13,17-18,20H,1,8-9H2,2H3/t12-,13+,15-/m1/s1
SMILES: C1C=CC[C@H]2[C@@H]1C(=O)N(C2=O)CCC(=O)NC3=CC=C(C=C3)F
InChI: InChI=1S/C17H17FN2O3/c18-11-5-7-12(8-6-11)19-15(21)9-10-20-16(22)13-3-1-2-4-14(13)17(20)23/h1-2,5-8,13-14H,3-4,9-10H2,(H,19,21)/t13-,14+
SMILES: C[C@H]1[C@H](OC(O[C@H]1C2=CC=C(C=C2)CO)C3=CC(=CC=C3)NC(=O)N[C@H](CC4=CC=CC=C4)C(=O)C)CSC5=NC=NN5
InChI: InChI=1S/C32H35N5O5S/c1-20-28(18-43-32-33-19-34-37-32)41-30(42-29(20)24-13-11-23(17-38)12-14-24)25-9-6-10-26(16-25)35-31(40)36-27(21(2)39)15-22-7-4-3-5-8-22/h3-14,16,19-20,27-30,38H,15,17-18H2,1-2H3,(H,33,34,37)(H2,35,36,40)/t20-,27+,28+,29+,30?/m0/s1
SMILES: C[C@H]1CN(C[C@H]1C2=CC=CC=C2)CCC(=O)C3=CC4=C(C=C3)OCCO4
InChI: InChI=1S/C22H25NO3/c1-16-14-23(15-19(16)17-5-3-2-4-6-17)10-9-20(24)18-7-8-21-22(13-18)26-12-11-25-21/h2-8,13,16,19H,9-12,14-15H2,1H3/t16-,19+/m0/s1
SMILES: C[C@H](CN1CCCC1)[C@H]2CC=C3[C@@]2(CCC4=C3CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)O)C)C
InChI: InChI=1S/C28H45NO/c1-19(18-29-16-6-7-17-29)21-9-10-22-20-8-11-24-26(2,3)25(30)13-15-28(24,5)23(20)12-14-27(21,22)4/h10,19,21,24-25,30H,6-9,11-18H2,1-5H3/t19-,21-,24+,25+,27-,28-/m1/s1
SMILES: C[C@H]1CCC[C@@H]([C@@H]1C)NC(=S)NNC(=O)C2=CN=C(C=C2)Cl
InChI: InChI=1S/C15H21ClN4OS/c1-9-4-3-5-12(10(9)2)18-15(22)20-19-14(21)11-6-7-13(16)17-8-11/h6-10,12H,3-5H2,1-2H3,(H,19,21)(H2,18,20,22)/t9-,10+,12-/m0/s1
SMILES: COC1=CC=C(C=C1)/C=C\2/CCC[C@H]3C2=NN([C@@H]3C4=CC=C(C=C4)OC)C(=O)CCl
InChI: InChI=1S/C24H25ClN2O3/c1-29-19-10-6-16(7-11-19)14-18-4-3-5-21-23(18)26-27(22(28)15-25)24(21)17-8-12-20(30-2)13-9-17/h6-14,21,24H,3-5,15H2,1-2H3/b18-14-/t21-,24+/m0/s1
SMILES: CC[C@@H]1[C@@]2([C@@H]([C@H](C(=O)[C@@H](C[C@@]([C@@H](C(C(=O)[C@H](C(=O)O1)C)C)O[C@H]3[C@@H]([C@H](C[C@H](O3)C)N(C)C)O)(C)OC)C)C)C(C(=O)O2)CNCCCN4C=C(C=N4)C5=NC6=CC=CC=C6C=C5)C
InChI: InChI=1S/C48H69N5O10/c1-12-38-48(8)39(34(45(58)63-48)25-49-20-15-21-53-26-33(24-50-53)36-19-18-32-16-13-14-17-35(32)51-36)29(4)40(54)27(2)23-47(7,59-11)43(30(5)41(55)31(6)44(57)61-38)62-46-42(56)37(52(9)10)22-28(3)60-46/h13-14,16-19,24,26-31,34,37-39,42-43,46,49,56H,12,15,20-23,25H2,1-11H3/t27-,28-,29-,30?,31-,34?,37+,38-,39+,42-,43-,46+,47-,48-/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)C4=CN=CC=C4)CN(C)[C@@H](C)[C@@H](C5=CC=CC=C5)O
InChI: InChI=1S/C36H41N3O5/c1-24-32(22-39(3)25(2)33(41)28-8-5-4-6-9-28)43-36(44-34(24)29-15-13-27(23-40)14-16-29)30-17-11-26(12-18-30)20-38-35(42)31-10-7-19-37-21-31/h4-19,21,24-25,32-34,36,40-41H,20,22-23H2,1-3H3,(H,38,42)/t24-,25+,32+,33+,34+,36+/m1/s1
SMILES: COC(=O)[C@@]12C=CC(=O)C[C@@]13C4=C(CCN3C(=O)[C@H]2O)OC=C4
InChI: InChI=1S/C16H15NO6/c1-22-14(21)15-5-2-9(18)8-16(15)10-4-7-23-11(10)3-6-17(16)13(20)12(15)19/h2,4-5,7,12,19H,3,6,8H2,1H3/t12-,15+,16-/m1/s1
SMILES: C[C@H]1[C@H](OC(=O)N1C(=O)[C@@H](C)[C@@H](C2=CC(=C(O2)CCCCCCCCCCO)Br)OC(=O)C)C3=CC=CC=C3
InChI: InChI=1S/C30H40BrNO7/c1-20(29(35)32-21(2)28(39-30(32)36)23-15-11-10-12-16-23)27(37-22(3)34)26-19-24(31)25(38-26)17-13-8-6-4-5-7-9-14-18-33/h10-12,15-16,19-21,27-28,33H,4-9,13-14,17-18H2,1-3H3/t20-,21-,27-,28-/m0/s1
SMILES: C1[C@H]([C@@H]([C@H]([C@@H]([C@H]1N)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CN)O)O)O)O)O)N
InChI: InChI=1S/C12H25N3O7/c13-2-5-7(17)8(18)10(20)12(21-5)22-11-4(15)1-3(14)6(16)9(11)19/h3-12,16-20H,1-2,13-15H2/t3-,4+,5-,6+,7-,8+,9-,10-,11-,12+/m1/s1
SMILES: CC(C)N(C(C)C)P(OCCC#N)O[C@@H]1[C@H]([C@@H](O[C@]1(COC(=O)C2=CC=CC=C2)COC(C3=CC=CC=C3)(C4=CC=C(C=C4)OC)C5=CC=C(C=C5)OC)N6C=NC7=C(N=CN=C76)NC(=O)C8=CC=CC=C8)OC(=O)C
InChI: InChI=1S/C57H60N7O11P/c1-38(2)64(39(3)4)76(72-33-17-32-58)75-50-49(73-40(5)65)54(63-37-61-48-51(59-36-60-52(48)63)62-53(66)41-18-11-8-12-19-41)74-56(50,34-70-55(67)42-20-13-9-14-21-42)35-71-57(43-22-15-10-16-23-43,44-24-28-46(68-6)29-25-44)45-26-30-47(69-7)31-27-45/h8-16,18-31,36-39,49-50,54H,17,33-35H2,1-7H3,(H,59,60,62,66)/t49-,50-,54-,56-,76?/m1/s1
SMILES: C[C@H]1CCCC[C@H]1NC2=C(C=C(C=C2)S(=O)(=O)N3CCN(CC3)C)[N+](=O)[O-]
InChI: InChI=1S/C18H28N4O4S/c1-14-5-3-4-6-16(14)19-17-8-7-15(13-18(17)22(23)24)27(25,26)21-11-9-20(2)10-12-21/h7-8,13-14,16,19H,3-6,9-12H2,1-2H3/t14-,16+/m0/s1
SMILES: CN1C[C@]2([C@@H](N([C@H]([C@@](C1)(C2=O)C(=O)OC)C3=CC=C(C=C3)[N+](=O)[O-])C)C4=CC=C(C=C4)[N+](=O)[O-])C(=O)OC
InChI: InChI=1S/C25H26N4O9/c1-26-13-24(22(31)37-3)19(15-5-9-17(10-6-15)28(33)34)27(2)20(16-7-11-18(12-8-16)29(35)36)25(14-26,21(24)30)23(32)38-4/h5-12,19-20H,13-14H2,1-4H3/t19-,20-,24-,25+/m0/s1
SMILES: CCCOC(=O)C1=C(C(=CC(=C1)C(=CCC[C@H]2CC[C@]3([C@H](C2)CC[C@@H]4[C@@H]3CC[C@]5([C@H]4CC[C@@H]5C(C)CCCC(C)C)C)C)C6=CC(=C(C(=C6)Cl)O)C(=O)OCCC)Cl)O
InChI: InChI=1S/C51H72Cl2O6/c1-8-24-58-48(56)39-27-34(29-44(52)46(39)54)37(35-28-40(47(55)45(53)30-35)49(57)59-25-9-2)15-11-14-33-20-22-50(6)36(26-33)16-17-38-42-19-18-41(32(5)13-10-12-31(3)4)51(42,7)23-21-43(38)50/h15,27-33,36,38,41-43,54-55H,8-14,16-26H2,1-7H3/t32?,33-,36-,38-,41+,42-,43-,50-,51+/m0/s1
SMILES: CC1=CN(C(=O)NC1=O)[C@H]2[C@H]3C([C@](O2)(CO3)COC(C4=CC=CC=C4)(C5=CC=C(C=C5)OC)C6=CC=C(C=C6)OC)P(N(C(C)C)C(C)C)OCCC#N
InChI: InChI=1S/C41H49N4O8P/c1-27(2)45(28(3)4)54(52-23-11-22-42)36-35-38(44-24-29(5)37(46)43-39(44)47)53-40(36,25-50-35)26-51-41(30-12-9-8-10-13-30,31-14-18-33(48-6)19-15-31)32-16-20-34(49-7)21-17-32/h8-10,12-21,24,27-28,35-36,38H,11,23,25-26H2,1-7H3,(H,43,46,47)/t35-,36?,38-,40+,54?/m1/s1
SMILES: C1=C[C@@H]2[C@H]([C@@H]([C@@H]1O2)C(=O)NC3=CC(=CC(=C3)Cl)Cl)C(=O)O
InChI: InChI=1S/C14H11Cl2NO4/c15-6-3-7(16)5-8(4-6)17-13(18)11-9-1-2-10(21-9)12(11)14(19)20/h1-5,9-12H,(H,17,18)(H,19,20)/t9-,10-,11-,12-/m1/s1
SMILES: CCNC(=O)[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)NC(=O)NC4=CC(=CC=C4)I)O)O
InChI: InChI=1S/C19H20IN7O5/c1-2-21-17(30)14-12(28)13(29)18(32-14)27-8-24-11-15(22-7-23-16(11)27)26-19(31)25-10-5-3-4-9(20)6-10/h3-8,12-14,18,28-29H,2H2,1H3,(H,21,30)(H2,22,23,25,26,31)/t12-,13+,14-,18+/m0/s1
SMILES: COC(=O)[C@@H]1CS[C@@H]2N1C(=O)[C@H]([C@H]([C@@H]2O)O)O
InChI: InChI=1S/C9H13NO6S/c1-16-9(15)3-2-17-8-6(13)4(11)5(12)7(14)10(3)8/h3-6,8,11-13H,2H2,1H3/t3-,4+,5-,6-,8-/m0/s1
SMILES: CO[C@H]1[C@@H](C[C@@H]2CN(CC[C@@H]2[C@@H]1C(=O)OC)CCC3=CNC4=C3C=CC(=C4)OC)OC(=O)C5=CC(=C(C(=C5)OC)OC)OC
InChI: InChI=1S/C33H42N2O9/c1-38-22-7-8-23-19(17-34-25(23)16-22)9-11-35-12-10-24-21(18-35)15-28(31(42-5)29(24)33(37)43-6)44-32(36)20-13-26(39-2)30(41-4)27(14-20)40-3/h7-8,13-14,16-17,21,24,28-29,31,34H,9-12,15,18H2,1-6H3/t21-,24+,28-,29+,31+/m1/s1
SMILES: CC1CC2C(OC3(C1[C@]4(CC[C@@]56C[C@@]57CC[C@@H](C(C7CCC6C4(C3O)C)(C)C)O[C@H]8[C@@H]([C@H]([C@@H](CO8)O)O)O)C)O2)C(=C)C
InChI: InChI=1S/C35H54O8/c1-17(2)26-20-14-18(3)27-31(6)12-13-34-16-33(34)11-10-23(41-28-25(38)24(37)19(36)15-40-28)30(4,5)21(33)8-9-22(34)32(31,7)29(39)35(27,42-20)43-26/h18-29,36-39H,1,8-16H2,2-7H3/t18?,19-,20?,21?,22?,23+,24+,25-,26?,27?,28+,29?,31-,32?,33-,34+,35?/m1/s1
SMILES: CC1=CC=CC=C1[C@@H]2[C@@H]3[C@@](C3(Cl)Cl)(OC4=CC=CC=C24)C5=CC=CS5
InChI: InChI=1S/C21H16Cl2OS/c1-13-7-2-3-8-14(13)18-15-9-4-5-10-16(15)24-20(17-11-6-12-25-17)19(18)21(20,22)23/h2-12,18-19H,1H3/t18-,19+,20-/m0/s1
SMILES: C/C/1=C\C[C@H](/C(=C/[C@@H]2[C@H](CC1)C(=C)C(=O)O2)/C)O
InChI: InChI=1S/C15H20O3/c1-9-4-6-12-11(3)15(17)18-14(12)8-10(2)13(16)7-5-9/h5,8,12-14,16H,3-4,6-7H2,1-2H3/b9-5+,10-8+/t12-,13-,14-/m1/s1
SMILES: CC(C)[C@@H](C(=O)OC)NC(=O)N1C2=C(C=C(C=C2)I)[C@@]3(C1=O)[C@H]([C@@H]4C(=O)O[C@H]([C@H](N4[C@H]3C5=CC=CC=C5OCCO)C6=CC=CC=C6)C7=CC=CC=C7)C(=O)OCC=C
InChI: InChI=1S/C45H44IN3O10/c1-5-23-58-40(51)34-37-42(53)59-38(28-16-10-7-11-17-28)36(27-14-8-6-9-15-27)49(37)39(30-18-12-13-19-33(30)57-24-22-50)45(34)31-25-29(46)20-21-32(31)48(43(45)54)44(55)47-35(26(2)3)41(52)56-4/h5-21,25-26,34-39,50H,1,22-24H2,2-4H3,(H,47,55)/t34-,35+,36-,37-,38+,39+,45-/m1/s1
SMILES: C1CCC2=NN([C@]([C@H]2C1)(C(F)(F)F)O)C(=O)CC3=CC=CC=C3
InChI: InChI=1S/C16H17F3N2O2/c17-16(18,19)15(23)12-8-4-5-9-13(12)20-21(15)14(22)10-11-6-2-1-3-7-11/h1-3,6-7,12,23H,4-5,8-10H2/t12-,15-/m0/s1
SMILES: CC1([C@@H]2CC[C@]13CS(=O)(=O)N([C@@H]3C2)C(=O)CN=C(SC)SC)C
InChI: InChI=1S/C15H24N2O3S3/c1-14(2)10-5-6-15(14)9-23(19,20)17(11(15)7-10)12(18)8-16-13(21-3)22-4/h10-11H,5-9H2,1-4H3/t10-,11-,15-/m1/s1
SMILES: CC[C@@H]1[C@@]([C@H]2[C@H](C(=NC(=O)C)[C@@H](C[C@]([C@@H]([C@H](C(=O)C(C(=O)O1)CO)C)O[C@H]3[C@@H]([C@H](C[C@H](O3)C)N(C)C)OC(=O)C)(OC/C(=N/OCC4=NC=C(C=C4)N5C=CC=N5)/CO2)C)C)C)(C)O
InChI: InChI=1S/C45H66N6O13/c1-12-36-45(9,57)41-27(4)37(48-29(6)53)25(2)19-44(8,59-23-32(22-58-41)49-60-24-31-14-15-33(20-46-31)51-17-13-16-47-51)40(28(5)38(55)34(21-52)42(56)63-36)64-43-39(62-30(7)54)35(50(10)11)18-26(3)61-43/h13-17,20,25-28,34-36,39-41,43,52,57H,12,18-19,21-24H2,1-11H3/b48-37?,49-32+/t25-,26-,27+,28+,34?,35+,36-,39-,40-,41-,43+,44-,45-/m1/s1
SMILES: CC(=O)OC[C@H]1[C@@H]2[C@H]([C@H]3N1CC=CC3)OC(O2)(C)C
InChI: InChI=1S/C14H21NO4/c1-9(16)17-8-11-13-12(18-14(2,3)19-13)10-6-4-5-7-15(10)11/h4-5,10-13H,6-8H2,1-3H3/t10-,11-,12-,13+/m0/s1
SMILES: C1CC2=C3C(=CC=C2)[C@@H]([C@H]([C@@H](N3C1)CC4=CC=CC=C4)C5=CC=CC=C5)N6N=C7C=CC=CC7=N6
InChI: InChI=1S/C31H28N4/c1-3-11-22(12-4-1)21-28-29(23-13-5-2-6-14-23)31(35-32-26-18-7-8-19-27(26)33-35)25-17-9-15-24-16-10-20-34(28)30(24)25/h1-9,11-15,17-19,28-29,31H,10,16,20-21H2/t28-,29-,31-/m0/s1
SMILES: CC1=CC=C(C=C1)[S@](=O)C2=C(C=CC3=C2[C@H]4[C@@H](O3)CC(=O)N4C(=O)OC(C)(C)C)O
InChI: InChI=1S/C22H23NO6S/c1-12-5-7-13(8-6-12)30(27)20-14(24)9-10-15-18(20)19-16(28-15)11-17(25)23(19)21(26)29-22(2,3)4/h5-10,16,19,24H,11H2,1-4H3/t16-,19+,30-/m0/s1
SMILES: C[C@]12CCC[C@@]3(C1[C@@H]([C@]45C3CC[C@H](C4)C(=C)C5)C(=O)O)C(OC2)O
InChI: InChI=1S/C20H28O4/c1-11-8-19-9-12(11)4-5-13(19)20-7-3-6-18(2,10-24-17(20)23)15(20)14(19)16(21)22/h12-15,17,23H,1,3-10H2,2H3,(H,21,22)/t12-,13?,14-,15?,17?,18-,19+,20-/m1/s1
SMILES: COC(=O)C1=CN=NN1[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)OCC=C)OCC=C)CCCCO)CCCCO
InChI: InChI=1S/C41H50N4O8/c1-4-21-50-30-17-18-36-33(24-30)38-31(16-10-12-20-47)29(15-9-11-19-46)23-32-34(43-52-27-28-13-7-6-8-14-28)25-37(41(53-36,39(32)38)51-22-5-2)45-35(26-42-44-45)40(48)49-3/h4-8,13-14,17-18,23-24,26,29,31,37-39,46-47H,1-2,9-12,15-16,19-22,25,27H2,3H3/t29-,31+,37-,38+,39+,41+/m0/s1
SMILES: COC1=CC=C(C=C1)/C=C/C(=O)OCC(=O)N2CCC[C@H]3[C@@H]2CCCC3
InChI: InChI=1S/C21H27NO4/c1-25-18-11-8-16(9-12-18)10-13-21(24)26-15-20(23)22-14-4-6-17-5-2-3-7-19(17)22/h8-13,17,19H,2-7,14-15H2,1H3/b13-10+/t17-,19-/m0/s1
SMILES: C[C@@H]1[C@@H]2[C@H](C(=O)N2C(=C1C#CCOC3=C(C=C(C=C3)CC[N+]45CC[N+](CC4)(CC5)CC(=O)N)I)C(=O)[O-])[C@@H](C)O.[Cl-]
InChI: InChI=1S/C29H35IN4O6.ClH/c1-18-21(27(29(38)39)32-26(18)25(19(2)35)28(32)37)4-3-15-40-23-6-5-20(16-22(23)30)7-8-33-9-12-34(13-10-33,14-11-33)17-24(31)36;/h5-6,16,18-19,25-26,35H,7-15,17H2,1-2H3,(H-2,31,36,38,39);1H/t18-,19+,25+,26+,33?,34?;/m0./s1
SMILES: C[C@@H]1C[C@@H]2[C@H](O[C@]3([C@H]1[C@]4(CC[C@@]56C[C@@]57CC[C@@H](C(C7CC=C6[C@@]4([C@H]3O)C)(C)C)O[C@H]8[C@@H]([C@H]([C@@H](CO8)O)O)O)C)O2)C(C)(C)OC(=O)C
InChI: InChI=1S/C37H56O10/c1-18-15-21-28(32(5,6)45-19(2)38)47-37(46-21)27(18)33(7)13-14-36-17-35(36)12-11-24(44-29-26(41)25(40)20(39)16-43-29)31(3,4)22(35)9-10-23(36)34(33,8)30(37)42/h10,18,20-22,24-30,39-42H,9,11-17H2,1-8H3/t18-,20-,21-,22?,24+,25+,26-,27-,28+,29+,30-,33-,34-,35-,36+,37+/m1/s1
SMILES: CC(C)(C)[C@@H](C(=O)N1C[C@@H](C[C@H]1C(=O)N[C@@]2(C[C@H]2C=C)P(=O)(O)O)OC3=CC(=NC4=C3C=CC(=C4)OC)C5=CSC(=N5)N(C)C)NC(=O)OC6CCCC6
InChI: InChI=1S/C37H49N6O9PS/c1-8-21-18-37(21,53(47,48)49)41-32(44)29-16-24(19-43(29)33(45)31(36(2,3)4)40-35(46)52-22-11-9-10-12-22)51-30-17-27(28-20-54-34(39-28)42(5)6)38-26-15-23(50-7)13-14-25(26)30/h8,13-15,17,20-22,24,29,31H,1,9-12,16,18-19H2,2-7H3,(H,40,46)(H,41,44)(H2,47,48,49)/t21-,24-,29+,31-,37+/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@H]([C@@H](O4)N5C=CC(=NC5=O)N6C=NC=N6)NC(=O)C(F)(F)F)O[Si](C)(C)C
InChI: InChI=1S/C37H39F3N6O7Si/c1-49-27-15-11-25(12-16-27)36(24-9-7-6-8-10-24,26-13-17-28(50-2)18-14-26)51-21-29-32(53-54(3,4)5)31(44-34(47)37(38,39)40)33(52-29)45-20-19-30(43-35(45)48)46-23-41-22-42-46/h6-20,22-23,29,31-33H,21H2,1-5H3,(H,44,47)/t29-,31-,32-,33-/m1/s1
SMILES: C[C@H]1C[C@H]1C(=O)N2CCN(CC2)S(=O)(=O)C3=CC(=C(C=C3)OC)OC
InChI: InChI=1S/C17H24N2O5S/c1-12-10-14(12)17(20)18-6-8-19(9-7-18)25(21,22)13-4-5-15(23-2)16(11-13)24-3/h4-5,11-12,14H,6-10H2,1-3H3/t12-,14+/m0/s1
SMILES: CC[C@H]1CN(CC[C@H]1CC(=O)N2CCC(CC2)C(=O)N)C(=O)C3=CC=C(C=C3)F
InChI: InChI=1S/C22H30FN3O3/c1-2-15-14-26(22(29)17-3-5-19(23)6-4-17)12-9-18(15)13-20(27)25-10-7-16(8-11-25)21(24)28/h3-6,15-16,18H,2,7-14H2,1H3,(H2,24,28)/t15-,18-/m0/s1
SMILES: CC(=O)OC[C@]1([C@@H](O1)/C=C\COC(=O)C2=CC=CC=C2)COC(=O)C3=CC=CC=C3
InChI: InChI=1S/C23H22O7/c1-17(24)28-15-23(16-29-22(26)19-11-6-3-7-12-19)20(30-23)13-8-14-27-21(25)18-9-4-2-5-10-18/h2-13,20H,14-16H2,1H3/b13-8-/t20-,23+/m0/s1
SMILES: CN1C2CCC1[C@H]([C@H](C2)OC(=O)/C=C/C3=CC=CC=C3)C(=O)OC
InChI: InChI=1S/C19H23NO4/c1-20-14-9-10-15(20)18(19(22)23-2)16(12-14)24-17(21)11-8-13-6-4-3-5-7-13/h3-8,11,14-16,18H,9-10,12H2,1-2H3/b11-8+/t14?,15?,16-,18+/m0/s1
SMILES: CN(C)C1=CC=C(C=C1)[C@H]2[C@H]3[C@@H](C(=O)N(C3=O)C4=CC(=C(C=C4)Cl)Cl)ON2C5=CC=CC=C5
InChI: InChI=1S/C25H21Cl2N3O3/c1-28(2)16-10-8-15(9-11-16)22-21-23(33-30(22)17-6-4-3-5-7-17)25(32)29(24(21)31)18-12-13-19(26)20(27)14-18/h3-14,21-23H,1-2H3/t21-,22-,23-/m0/s1
SMILES: CCOC(=O)[C@]1([C@@H]2[C@@H]([C@@H](N1)C3=CC=C(C=C3)F)C(=O)N(C2=O)C)C
InChI: InChI=1S/C17H19FN2O4/c1-4-24-16(23)17(2)12-11(14(21)20(3)15(12)22)13(19-17)9-5-7-10(18)8-6-9/h5-8,11-13,19H,4H2,1-3H3/t11-,12+,13-,17+/m0/s1
SMILES: CC(=O)OC1CC[C@@]2(C3CCC4C(=O)CCC[C@]4([C@@]3(CCC2C1(C)C)C)C)C
InChI: InChI=1S/C25H40O3/c1-16(26)28-21-12-14-23(4)19(22(21,2)3)11-15-25(6)20(23)10-9-17-18(27)8-7-13-24(17,25)5/h17,19-21H,7-15H2,1-6H3/t17?,19?,20?,21?,23-,24+,25+/m0/s1
SMILES: CC[C@]1(CC[C@@H](O1)[C@@]2(CC[C@@]3(O2)C[C@@H]([C@H]([C@H](O3)[C@@H](C)[C@H]([C@H](C)C(=O)O)OC)C)O)C)[C@H]4[C@H](C[C@@H](O4)[C@@H]5[C@H](C[C@H]([C@@](O5)(COCC6=CC=CC=C6)OC)C)C)C
InChI: InChI=1S/C44H70O11/c1-11-42(39-27(3)22-34(51-39)36-26(2)21-28(4)44(49-10,54-36)25-50-24-32-15-13-12-14-16-32)18-17-35(52-42)41(8)19-20-43(55-41)23-33(45)29(5)38(53-43)30(6)37(48-9)31(7)40(46)47/h12-16,26-31,33-39,45H,11,17-25H2,1-10H3,(H,46,47)/t26-,27-,28+,29+,30-,31-,33-,34+,35+,36-,37+,38-,39+,41-,42-,43+,44-/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+/m1/s1
SMILES: COC1=CC=CC(=C1)CCN([C@@H]2CC(=C[C@@H]([C@H]2O)OC3=C(C=C(C=C3I)CO)OC)C(=O)NCCO)C(=O)CC4=CC=CC=C4
InChI: InChI=1S/C34H39IN2O8/c1-43-26-10-6-9-23(15-26)11-13-37(31(40)18-22-7-4-3-5-8-22)28-19-25(34(42)36-12-14-38)20-29(32(28)41)45-33-27(35)16-24(21-39)17-30(33)44-2/h3-10,15-17,20,28-29,32,38-39,41H,11-14,18-19,21H2,1-2H3,(H,36,42)/t28-,29+,32+/m1/s1
SMILES: CC1=CN(C(=O)NC1=O)[C@@H]2C[C@H]([C@@H](O2)CO)N=C(N)NO
InChI: InChI=1S/C11H17N5O5/c1-5-3-16(11(19)14-9(5)18)8-2-6(7(4-17)21-8)13-10(12)15-20/h3,6-8,17,20H,2,4H2,1H3,(H3,12,13,15)(H,14,18,19)/t6-,7+,8+/m1/s1
SMILES: C1=CC=C(C=C1)CC[C@H]2[C@@H]([C@@H](NC(=O)O2)CC3=CC=CC=C3)O
InChI: InChI=1S/C19H21NO3/c21-18-16(13-15-9-5-2-6-10-15)20-19(22)23-17(18)12-11-14-7-3-1-4-8-14/h1-10,16-18,21H,11-13H2,(H,20,22)/t16-,17-,18+/m0/s1
SMILES: CO[C@H]1[C@@H]([C@@H]([C@H]2[C@H](O1)CO[C@H](O2)C3=CC=CC=C3)Br)OC(=O)/C=N/N(C4=CC=CC=C4)C5=CC=CC=C5
InChI: InChI=1S/C28H27BrN2O6/c1-33-28-26(24(29)25-22(35-28)18-34-27(37-25)19-11-5-2-6-12-19)36-23(32)17-30-31(20-13-7-3-8-14-20)21-15-9-4-10-16-21/h2-17,22,24-28H,18H2,1H3/b30-17+/t22-,24-,25-,26-,27-,28-/m1/s1
SMILES: CCCCN1[C@H]([C@@H](CCC1=O)C(=O)OCC2=CC=C(C=C2)C#N)C3=CC=CC=C3OC
InChI: InChI=1S/C25H28N2O4/c1-3-4-15-27-23(28)14-13-21(24(27)20-7-5-6-8-22(20)30-2)25(29)31-17-19-11-9-18(16-26)10-12-19/h5-12,21,24H,3-4,13-15,17H2,1-2H3/t21-,24+/m1/s1
SMILES: C[C@@H]1CC2=C(C=CC(=C2)O[Si](C)(C)C(C)(C)C)[C@@H]3[C@@H]1[C@@H]4CC[C@@H]([C@H]4C[C@@H]3O)O[Si](C)(C)C(C)(C)C
InChI: InChI=1S/C30H52O3Si2/c1-19-16-20-17-21(32-34(8,9)29(2,3)4)12-13-22(20)28-25(31)18-24-23(27(19)28)14-15-26(24)33-35(10,11)30(5,6)7/h12-13,17,19,23-28,31H,14-16,18H2,1-11H3/t19-,23-,24+,25+,26+,27+,28+/m1/s1
SMILES: C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)CCC4=C3C=CC(=C4)O.C1=CC(=CC=C1C2=COC3=CC(=CC(=C3C2=O)O)O)O
InChI: InChI=1S/C18H24O2.C15H10O5/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20;16-9-3-1-8(2-4-9)11-7-20-13-6-10(17)5-12(18)14(13)15(11)19/h3,5,10,14-17,19-20H,2,4,6-9H2,1H3;1-7,16-18H/t14-,15-,16+,17+,18+;/m1./s1
SMILES: C1=C2C(=CC(=C1Br)Br)N3[C@@H]4[C@@H]([C@@H]([C@H](O4)CO)O)OC3=N2
InChI: InChI=1S/C12H10Br2N2O4/c13-4-1-6-7(2-5(4)14)16-11-10(20-12(16)15-6)9(18)8(3-17)19-11/h1-2,8-11,17-18H,3H2/t8-,9-,10-,11+/m1/s1
SMILES: C/C/1=C/[C@H](C(=O)C(=C)[C@H]2CC([C@@H]2[C@H](C1=O)O)(C)C)OC(=O)C
InChI: InChI=1S/C17H22O5/c1-8-6-12(22-10(3)18)15(20)9(2)11-7-17(4,5)13(11)16(21)14(8)19/h6,11-13,16,21H,2,7H2,1,3-5H3/b8-6-/t11-,12-,13+,16-/m1/s1
SMILES: C[C@@H]1CCC[C@H]([C@@H]1C)NC(=O)[C@@H](C)OC(=O)C2=NN(C=C2OC)C3=CC=CC=C3
InChI: InChI=1S/C22H29N3O4/c1-14-9-8-12-18(15(14)2)23-21(26)16(3)29-22(27)20-19(28-4)13-25(24-20)17-10-6-5-7-11-17/h5-7,10-11,13-16,18H,8-9,12H2,1-4H3,(H,23,26)/t14-,15-,16-,18-/m1/s1
SMILES: CC1(O[C@@H]2CO[C@]3(CN(C(=O)O3)C4=CC5=C(CCC5)C=C4)C(=O)[C@@H]2O1)C
InChI: InChI=1S/C19H21NO6/c1-18(2)24-14-9-23-19(16(21)15(14)25-18)10-20(17(22)26-19)13-7-6-11-4-3-5-12(11)8-13/h6-8,14-15H,3-5,9-10H2,1-2H3/t14-,15-,19+/m1/s1
SMILES: C[C@@H]([C@H]1[C@@](CCO1)(C(=C=C)OC)O)N(CC2=CC=CC=C2)CC3=CC=CC=C3
InChI: InChI=1S/C24H29NO3/c1-4-22(27-3)24(26)15-16-28-23(24)19(2)25(17-20-11-7-5-8-12-20)18-21-13-9-6-10-14-21/h5-14,19,23,26H,1,15-18H2,2-3H3/t19-,23-,24+/m0/s1
SMILES: CCOC1=C(C=C2[C@@H](CCC3C(C2=C1)CC[C@]4(C3CC[C@@H]4OC(=O)C)C)NC(=O)C)OC(=O)C
InChI: InChI=1S/C27H37NO6/c1-6-32-24-13-20-18-11-12-27(5)22(8-10-26(27)34-17(4)31)19(18)7-9-23(28-15(2)29)21(20)14-25(24)33-16(3)30/h13-14,18-19,22-23,26H,6-12H2,1-5H3,(H,28,29)/t18?,19?,22?,23-,26+,27+/m1/s1
SMILES: CC(=O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C[C@@H](C4=CC(=O)CC[C@]34C)Cl)C
InChI: InChI=1S/C21H29ClO2/c1-12(23)15-4-5-16-14-11-19(22)18-10-13(24)6-8-21(18,3)17(14)7-9-20(15,16)2/h10,14-17,19H,4-9,11H2,1-3H3/t14-,15+,16-,17-,19-,20+,21+/m0/s1
SMILES: C[C@H]([C@H]1C[C@@H]2CC[C@H]1C2)N3C(=NN(C3=S)CN4CCCC4)COC5=CC=CC=C5F
InChI: InChI=1S/C23H31FN4OS/c1-16(19-13-17-8-9-18(19)12-17)28-22(14-29-21-7-3-2-6-20(21)24)25-27(23(28)30)15-26-10-4-5-11-26/h2-3,6-7,16-19H,4-5,8-15H2,1H3/t16-,17-,18+,19-/m1/s1
SMILES: C[C@H]1[C@@H]2C[C@@H](C2(C)C)C(=CC3=CC=C(C=C3)Cl)C1=O
InChI: InChI=1S/C17H19ClO/c1-10-14-9-15(17(14,2)3)13(16(10)19)8-11-4-6-12(18)7-5-11/h4-8,10,14-15H,9H2,1-3H3/t10-,14-,15+/m0/s1
SMILES: CC1(CC(CC(N1[O])(C)C)NC(=O)[C@@]23[C@H]4[C@@H]2[C@H]5[C@@H]3[C@H]5C4)C
InChI: InChI=1S/C17H25N2O2/c1-15(2)6-8(7-16(3,4)19(15)21)18-14(20)17-10-5-9-11(12(9)17)13(10)17/h8-13H,5-7H2,1-4H3,(H,18,20)/t9-,10+,11+,12-,13+,17+/m0/s1
SMILES: CC(C)N1C(=O)[C@@H]2[C@H](N(O[C@H]2C1=O)C3=CC=CC=C3)C4=CC=C(C=C4)[N+](=O)[O-]
InChI: InChI=1S/C20H19N3O5/c1-12(2)21-19(24)16-17(13-8-10-15(11-9-13)23(26)27)22(28-18(16)20(21)25)14-6-4-3-5-7-14/h3-12,16-18H,1-2H3/t16-,17-,18-/m1/s1
SMILES: CC[C@@H]1[C@@]2([C@H]([C@H](C3[C@@H](C[C@]([C@@H]([C@@H]([C@@H]([C@H](C(=O)O1)C)OC(=O)CC4=CN=CC=C4)C)O[C@H]5[C@@H]([C@H](C[C@H](O5)C)N(C)C)O)(OC(=O)O3)C)C)C)OC(=O)O2)C
InChI: InChI=1S/C38H56N2O13/c1-11-26-38(8)32(51-36(45)53-38)21(4)29-19(2)17-37(7,52-35(44)49-29)31(50-34-28(42)25(40(9)10)15-20(3)46-34)22(5)30(23(6)33(43)47-26)48-27(41)16-24-13-12-14-39-18-24/h12-14,18-23,25-26,28-32,34,42H,11,15-17H2,1-10H3/t19-,20-,21+,22-,23-,25+,26-,28-,29?,30+,31-,32+,34+,37-,38-/m1/s1
SMILES: C[NH+](CC1=C(C=CC(=C1)Br)OC)CN2C(=O)[C@@H]3CC=CC[C@@H]3C2=O
InChI: InChI=1S/C18H21BrN2O3/c1-20(10-12-9-13(19)7-8-16(12)24-2)11-21-17(22)14-5-3-4-6-15(14)18(21)23/h3-4,7-9,14-15H,5-6,10-11H2,1-2H3/p+1/t14-,15+
SMILES: CC(C)(C)OC(=O)CN[C@@H]1CC[C@]2([C@H]3CC4=C5[C@]2([C@H]1OC5=C(C=C4)O)CCN3C)OC
InChI: InChI=1S/C24H34N2O5/c1-22(2,3)31-18(28)13-25-15-8-9-24(29-5)17-12-14-6-7-16(27)20-19(14)23(24,21(15)30-20)10-11-26(17)4/h6-7,15,17,21,25,27H,8-13H2,1-5H3/t15-,17-,21+,23+,24-/m1/s1
SMILES: CC1=C(C=C(C=C1)NC(=O)[C@H]2[C@@H](C3CCC2CC3)C(=O)O)C
InChI: InChI=1S/C18H23NO3/c1-10-3-8-14(9-11(10)2)19-17(20)15-12-4-6-13(7-5-12)16(15)18(21)22/h3,8-9,12-13,15-16H,4-7H2,1-2H3,(H,19,20)(H,21,22)/t12?,13?,15-,16-/m1/s1
SMILES: CC1=CC=C(C=C1)C(=O)[C@@H]2[C@H](C([C@@H]3N2C4=CC=CC=C4C=C3)(C#N)C#N)C5=CC=CC=C5I
InChI: InChI=1S/C28H20IN3O/c1-18-10-12-20(13-11-18)27(33)26-25(21-7-3-4-8-22(21)29)28(16-30,17-31)24-15-14-19-6-2-5-9-23(19)32(24)26/h2-15,24-26H,1H3/t24-,25-,26+/m1/s1
SMILES: CCOC(=O)[C@]1(C[C@H]1SCC2=CC=CC=C2)NC(=O)C3=CC=CC=C3
InChI: InChI=1S/C20H21NO3S/c1-2-24-19(23)20(21-18(22)16-11-7-4-8-12-16)13-17(20)25-14-15-9-5-3-6-10-15/h3-12,17H,2,13-14H2,1H3,(H,21,22)/t17-,20-/m1/s1