EdisonScientific/glyph-datasets huggingface dataset:
SMILES: C=C/C=C(/COC(C1=CC=CC=C1)(C2=CC=CC=C2)C3=CC=CC=C3)\[C@H]4C(=O)C=C[C@]4(CO)O
InChI: InChI=1S/C30H28O4/c1-2-12-23(28-27(32)19-20-29(28,33)22-31)21-34-30(24-13-6-3-7-14-24,25-15-8-4-9-16-25)26-17-10-5-11-18-26/h2-20,28,31,33H,1,21-22H2/b23-12-/t28-,29+/m0/s1
SMILES: CC(=O)O[C@@H]1[C@@H]([C@H](O[C@H]1N2C=CC(=O)NC2=O)COC(C3=CC=CC=C3)(C4=CC=CC=C4)C5=CC=CC=C5)CC(=O)OC
InChI: InChI=1S/C33H32N2O8/c1-22(36)42-30-26(20-29(38)40-2)27(43-31(30)35-19-18-28(37)34-32(35)39)21-41-33(23-12-6-3-7-13-23,24-14-8-4-9-15-24)25-16-10-5-11-17-25/h3-19,26-27,30-31H,20-21H2,1-2H3,(H,34,37,39)/t26-,27-,30-,31-/m1/s1
SMILES: C[C@@]12CC[C@H](C[C@H]1CC[C@H]3[C@H]2CC[C@]4([C@H]3CCC4=O)C)OC(=O)CC[NH+]5CCCCC5
InChI: InChI=1S/C27H43NO3/c1-26-13-10-20(31-25(30)12-17-28-15-4-3-5-16-28)18-19(26)6-7-21-22-8-9-24(29)27(22,2)14-11-23(21)26/h19-23H,3-18H2,1-2H3/p+1/t19-,20-,21-,22+,23-,26-,27+/m1/s1
SMILES: CC1=CC=CC=C1N2C(=NN=N2)SCC(=O)N3CC[C@@H]4CCCC[C@@H]4C3
InChI: InChI=1S/C19H25N5OS/c1-14-6-2-5-9-17(14)24-19(20-21-22-24)26-13-18(25)23-11-10-15-7-3-4-8-16(15)12-23/h2,5-6,9,15-16H,3-4,7-8,10-13H2,1H3/t15-,16+/m0/s1
SMILES: C1C[C@H]2C[N+]3=C(C[C@@H]2C[C@@H]1O)C4=C(CC3)C5=CC=CC=C5N4
InChI: InChI=1S/C19H22N2O/c22-14-6-5-12-11-21-8-7-16-15-3-1-2-4-17(15)20-19(16)18(21)10-13(12)9-14/h1-4,12-14,22H,5-11H2/p+1/t12-,13-,14+/m0/s1
SMILES: CC[C@@H]1[C@@]2([C@@H]([C@H](C(=O)[C@@H](C[C@@]3([C@@H]([C@H]([C@@H]([C@H](C(=O)O1)C)OCC(CO3)NC(=O)OCC4=CC=CC=C4)C)O[C@H]5[C@@H]([C@H](C[C@H](O5)C)N(C)C)O)C)C)C)NC(=O)O2)C
InChI: InChI=1S/C41H63N3O12/c1-11-30-41(8)34(43-39(49)56-41)24(4)31(45)22(2)18-40(7)35(55-37-32(46)29(44(9)10)17-23(3)53-37)25(5)33(26(6)36(47)54-30)50-20-28(21-52-40)42-38(48)51-19-27-15-13-12-14-16-27/h12-16,22-26,28-30,32-35,37,46H,11,17-21H2,1-10H3,(H,42,48)(H,43,49)/t22-,23-,24+,25+,26-,28?,29+,30-,32-,33+,34-,35-,37+,40-,41-/m1/s1
SMILES: CC1([C@@H]2CC[C@@]13[C@@H](C2)N(N(C3=O)C4=CC=CC=C4)C(=O)C=C)C
InChI: InChI=1S/C19H22N2O2/c1-4-16(22)21-15-12-13-10-11-19(15,18(13,2)3)17(23)20(21)14-8-6-5-7-9-14/h4-9,13,15H,1,10-12H2,2-3H3/t13-,15-,19+/m1/s1
SMILES: CCC1=C(N(C(=O)C(=N1)C2=CN=C(C=C2C)N(C)C)C)N[C@H]3[C@H](CC4=CC=CC=C34)OCC
InChI: InChI=1S/C26H33N5O2/c1-7-20-25(29-23-18-12-10-9-11-17(18)14-21(23)33-8-2)31(6)26(32)24(28-20)19-15-27-22(30(4)5)13-16(19)3/h9-13,15,21,23,29H,7-8,14H2,1-6H3/t21-,23+/m0/s1
SMILES: C[C@H]1CC[C@@H](C[C@@H]1C)OC(=O)C2=C(NC(=O)N[C@@H]2C3=CC4=C(C=C3)OCO4)C
InChI: InChI=1S/C21H26N2O5/c1-11-4-6-15(8-12(11)2)28-20(24)18-13(3)22-21(25)23-19(18)14-5-7-16-17(9-14)27-10-26-16/h5,7,9,11-12,15,19H,4,6,8,10H2,1-3H3,(H2,22,23,25)/t11-,12-,15-,19+/m0/s1
SMILES: C1=C(C(=CN2C1=NC(=C2[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)Cl)Cl)Cl
InChI: InChI=1S/C12H11Cl3N2O4/c13-4-1-7-16-12(15)8(17(7)2-5(4)14)11-10(20)9(19)6(3-18)21-11/h1-2,6,9-11,18-20H,3H2/t6-,9-,10-,11+/m1/s1
SMILES: CC1=CC(=O)C2=C(C1=O)C[C@H]3[C@@H]4[C@H](CC=C3[C@@H]2C5=CC(=C(C=C5)O)C)C(=O)N(C4=O)C6=CC=CC(=C6)C(=O)O
InChI: InChI=1S/C31H25NO7/c1-14-10-16(6-9-23(14)33)25-19-7-8-20-26(21(19)13-22-27(25)24(34)11-15(2)28(22)35)30(37)32(29(20)36)18-5-3-4-17(12-18)31(38)39/h3-7,9-12,20-21,25-26,33H,8,13H2,1-2H3,(H,38,39)/t20-,21+,25-,26-/m0/s1
SMILES: C[C@H]/1C[C@@H](C(=O)C(C([C@H](/C(=C/C=C/C=C1)/C)OC)[C@@H]2CC([C@H]([C@@H](O2)C(=O)C(=O)N3CCCCC3C(=O)OCC4=CC=CC=C4)O)C)OC)C
InChI: InChI=1S/C39H53NO9/c1-24-15-9-7-10-16-25(2)35(46-5)31(36(47-6)32(41)26(3)21-24)30-22-27(4)33(42)37(49-30)34(43)38(44)40-20-14-13-19-29(40)39(45)48-23-28-17-11-8-12-18-28/h7-12,15-18,24,26-27,29-31,33,35-37,42H,13-14,19-23H2,1-6H3/b10-7+,15-9-,25-16+/t24-,26+,27?,29?,30+,31?,33-,35+,36?,37-/m1/s1
SMILES: C1=CC=C(C=C1)S[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)N3C(=O)C4=CC=CC=C4C3=O
InChI: InChI=1S/C20H19NO6S/c22-10-14-16(23)17(24)15(20(27-14)28-11-6-2-1-3-7-11)21-18(25)12-8-4-5-9-13(12)19(21)26/h1-9,14-17,20,22-24H,10H2/t14-,15-,16+,17-,20+/m1/s1
SMILES: CCCN([C@H]1CC(=NOC2CCCCO2)C3=C[C@@H]([C@H]([C@H]4[C@@H]3[C@@]1(OC5=C4C=C(C=C5)O)O)CCCCO)CCCCO)C(=O)NCC6=CC7=CC=CC=C7N6
InChI: InChI=1S/C42H56N4O8/c1-2-18-46(41(50)43-26-29-22-28-12-3-4-14-34(28)44-29)37-25-35(45-54-38-15-7-10-21-52-38)32-23-27(11-5-8-19-47)31(13-6-9-20-48)39-33-24-30(49)16-17-36(33)53-42(37,51)40(32)39/h3-4,12,14,16-17,22-24,27,31,37-40,44,47-49,51H,2,5-11,13,15,18-21,25-26H2,1H3,(H,43,50)/t27-,31+,37-,38?,39+,40+,42+/m0/s1
SMILES: C[C@@H]1CC[C@@H]2[C@@]3(C1)[C@@H](CC2(C)C)C(O3)(C)C
InChI: InChI=1S/C15H26O/c1-10-6-7-11-13(2,3)9-12-14(4,5)16-15(11,12)8-10/h10-12H,6-9H2,1-5H3/t10-,11+,12+,15+/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)CN5C(=O)C6=CC=CC=C6C5=O)CN(C)CC=C
InChI: InChI=1S/C38H38N2O5/c1-4-19-39(3)23-34-25(2)35(28-17-15-26(24-41)16-18-28)45-38(44-34)31-12-8-11-30(21-31)29-10-7-9-27(20-29)22-40-36(42)32-13-5-6-14-33(32)37(40)43/h4-18,20-21,25,34-35,38,41H,1,19,22-24H2,2-3H3/t25-,34+,35+,38+/m0/s1
SMILES: C1CN(CCC1N2C(=O)[C@H]3CC=C4[C@H]([C@H]3C2=O)C[C@]5(C(=O)N(C(=O)[C@]5([C@H]4C6=CC=C(C=C6)OCCO)Cl)C7=CC=C(C=C7)F)Cl)CC8=CC=CC=C8
InChI: InChI=1S/C40H38Cl2FN3O6/c41-39-22-32-30(14-15-31-33(32)36(49)45(35(31)48)28-16-18-44(19-17-28)23-24-4-2-1-3-5-24)34(25-6-12-29(13-7-25)52-21-20-47)40(39,42)38(51)46(37(39)50)27-10-8-26(43)9-11-27/h1-14,28,31-34,47H,15-23H2/t31-,32+,33-,34-,39+,40-/m0/s1
SMILES: CCC1=CC=C(C=C1)CC2=CC(=C(C=C2)OC(F)(F)F)[C@@]3(C[C@@H]([C@H]([C@@H]([C@H]3O)O)O)CO)O
InChI: InChI=1S/C23H27F3O6/c1-2-13-3-5-14(6-4-13)9-15-7-8-18(32-23(24,25)26)17(10-15)22(31)11-16(12-27)19(28)20(29)21(22)30/h3-8,10,16,19-21,27-31H,2,9,11-12H2,1H3/t16-,19-,20+,21-,22-/m1/s1
SMILES: C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@]2(C(=O)CN4CCN(CC4)C5=NC(=NC(=C5)N6CCCC6)N7CCCC7)O)CCC8=C3C=CC(=C8)OC
InChI: InChI=1S/C37H52N6O3/c1-36-13-11-29-28-10-8-27(46-2)23-26(28)7-9-30(29)31(36)12-14-37(36,45)32(44)25-40-19-21-42(22-20-40)34-24-33(41-15-3-4-16-41)38-35(39-34)43-17-5-6-18-43/h8,10,23-24,29-31,45H,3-7,9,11-22,25H2,1-2H3/t29-,30-,31+,36+,37+/m1/s1
SMILES: [2H][C@@]12[C@@H]3C[C@H]4C[C@@H]3[C@@H]1[C@@H]2C4=O
InChI: InChI=1S/C9H10O/c10-9-3-1-4-5(2-3)7-6(4)8(7)9/h3-8H,1-2H2/t3-,4+,5-,6+,7-,8+/i6D/m0/s1
SMILES: C[C@@]1([C@H]2[C@H](C3=CC=CC=C3OC2=O)C4=C(S1)NC(=O)S4)C(=O)O
InChI: InChI=1S/C15H11NO5S2/c1-15(13(18)19)9-8(10-11(23-15)16-14(20)22-10)6-4-2-3-5-7(6)21-12(9)17/h2-5,8-9H,1H3,(H,16,20)(H,18,19)/t8-,9-,15+/m0/s1
SMILES: C[C@@H]1[C@@H]2[C@H](C(=O)N2C(=C1SCCOC(=O)C3=CN(C4=C(C3=O)C=C(C=C4)F)C5CC5)C(=O)O)[C@@H](C)O
InChI: InChI=1S/C25H25FN2O7S/c1-11-19-18(12(2)29)23(31)28(19)20(24(32)33)22(11)36-8-7-35-25(34)16-10-27(14-4-5-14)17-6-3-13(26)9-15(17)21(16)30/h3,6,9-12,14,18-19,29H,4-5,7-8H2,1-2H3,(H,32,33)/t11-,12-,18-,19-/m1/s1
SMILES: C1CC[C@H]([C@H](C1)CNC2=CC=CC=C2)N=CC3=CC(=CC=C3)Br
InChI: InChI=1S/C20H23BrN2/c21-18-9-6-7-16(13-18)14-23-20-12-5-4-8-17(20)15-22-19-10-2-1-3-11-19/h1-3,6-7,9-11,13-14,17,20,22H,4-5,8,12,15H2/t17-,20-/m1/s1
SMILES: CC1=CC(=C(C(=C1)C)N2C(=O)[C@H]3[C@@H](C2=O)C4(C5=CC=CC=C5C3(C6=CC=CC=C64)Br)Br)C
InChI: InChI=1S/C27H21Br2NO2/c1-14-12-15(2)23(16(3)13-14)30-24(31)21-22(25(30)32)27(29)18-9-5-4-8-17(18)26(21,28)19-10-6-7-11-20(19)27/h4-13,21-22H,1-3H3/t21-,22+,26?,27?
SMILES: C[C@H]1[C@H](O[C@H](O[C@H]1C2=CC=C(C=C2)CO)C3=CC(=CC=C3)NS(=O)(=O)C4=CC=CC=C4)CN(C)[C@H](C)C5=CC6=CC=CC=C6C=C5
InChI: InChI=1S/C38H40N2O5S/c1-26-36(24-40(3)27(2)31-21-20-29-10-7-8-11-32(29)22-31)44-38(45-37(26)30-18-16-28(25-41)17-19-30)33-12-9-13-34(23-33)39-46(42,43)35-14-5-4-6-15-35/h4-23,26-27,36-39,41H,24-25H2,1-3H3/t26-,27+,36+,37+,38+/m0/s1
SMILES: CC1=CC(=C(C=C1)OC)C[NH+]2CC[NH+](CC2)CN3C(=O)[C@H]4CCCC[C@@H]4C3=O
InChI: InChI=1S/C22H31N3O3/c1-16-7-8-20(28-2)17(13-16)14-23-9-11-24(12-10-23)15-25-21(26)18-5-3-4-6-19(18)22(25)27/h7-8,13,18-19H,3-6,9-12,14-15H2,1-2H3/p+2/t18-,19-/m0/s1
SMILES: CC[C@@H]1[C@@H]2CCN([C@H]1C3=C(C2)NC4=CC=CC=C43)C(=O)OCC5=CC=CC=C5
InChI: InChI=1S/C24H26N2O2/c1-2-18-17-12-13-26(24(27)28-15-16-8-4-3-5-9-16)23(18)22-19-10-6-7-11-20(19)25-21(22)14-17/h3-11,17-18,23,25H,2,12-15H2,1H3/t17-,18-,23-/m1/s1
SMILES: C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O[Si](C)(C)C(C)(C)C)CCC4[C@@]3(CC[C@](C4)(C(C)(C)C)O)C
InChI: InChI=1S/C29H54O2Si/c1-25(2,3)29(30)18-17-27(7)20(19-29)11-12-21-22-13-14-24(28(22,8)16-15-23(21)27)31-32(9,10)26(4,5)6/h20-24,30H,11-19H2,1-10H3/t20?,21-,22-,23-,24-,27-,28-,29-/m0/s1
SMILES: COC(=O)C1[C@@H]2[C@H]1[C@@H]3C4=C([C@H]2OO3)[C@H]5[C@@H]6[C@H]([C@@H]4OO5)C6C(=O)OC
InChI: InChI=1S/C16H16O8/c1-19-15(17)7-3-4(7)12-10-9(11(3)21-22-12)13-5-6(14(10)24-23-13)8(5)16(18)20-2/h3-8,11-14H,1-2H3/t3-,4+,5+,6-,7?,8?,11-,12+,13+,14-
SMILES: C1CN2[C@@H]([C@H]1NC(=O)COCC(=O)O)C(=O)NC3=C(C2=O)C=C(C=C3)C4=CC=C(C=C4)Cl
InChI: InChI=1S/C22H20ClN3O6/c23-14-4-1-12(2-5-14)13-3-6-16-15(9-13)22(31)26-8-7-17(20(26)21(30)25-16)24-18(27)10-32-11-19(28)29/h1-6,9,17,20H,7-8,10-11H2,(H,24,27)(H,25,30)(H,28,29)/t17-,20-/m0/s1
SMILES: CCNC(=O)[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=C(N=C32)C(=O)NCCNC(=O)NCCN4CCCCC4)NCC(C5=CC=CC=C5)C6=CC=CC=C6)O)O
InChI: InChI=1S/C37H48N10O6/c1-2-38-34(50)30-28(48)29(49)36(53-30)47-23-43-27-31(42-22-26(24-12-6-3-7-13-24)25-14-8-4-9-15-25)44-32(45-33(27)47)35(51)39-16-17-40-37(52)41-18-21-46-19-10-5-11-20-46/h3-4,6-9,12-15,23,26,28-30,36,48-49H,2,5,10-11,16-22H2,1H3,(H,38,50)(H,39,51)(H2,40,41,52)(H,42,44,45)/t28-,29+,30-,36+/m0/s1
SMILES: CC(=O)[C@H]1[C@H](C(=C(C[C@]1(C)O)O)C(=O)C)C2=CC=C(C=C2)Cl
InChI: InChI=1S/C17H19ClO4/c1-9(19)14-13(21)8-17(3,22)16(10(2)20)15(14)11-4-6-12(18)7-5-11/h4-7,15-16,21-22H,8H2,1-3H3/t15-,16-,17-/m0/s1
SMILES: C[C@]1(C=C[C@@H]([C@H]1N2[C@@H]([C@@H](OC2=O)C3=CC=CC=C3)C4=CC=CC=C4)C(C#N)S(=O)(=O)C5=CC=CC=C5)OC
InChI: InChI=1S/C30H28N2O5S/c1-30(36-2)19-18-24(25(20-31)38(34,35)23-16-10-5-11-17-23)28(30)32-26(21-12-6-3-7-13-21)27(37-29(32)33)22-14-8-4-9-15-22/h3-19,24-28H,1-2H3/t24-,25?,26-,27+,28-,30-/m1/s1
SMILES: C1[C@H]([C@@H]1/C(=N\O)/C2=CC=C(C=C2)[N+](=O)[O-])C3=CC=C(C=C3)Cl
InChI: InChI=1S/C16H13ClN2O3/c17-12-5-1-10(2-6-12)14-9-15(14)16(18-20)11-3-7-13(8-4-11)19(21)22/h1-8,14-15,20H,9H2/b18-16-/t14-,15+/m0/s1
SMILES: COC1=CC=CC=C1[C@@H]2[C@H]3CCCC[C@@]3(CC[NH+]2CC#N)O
InChI: InChI=1S/C18H24N2O2/c1-22-16-8-3-2-6-14(16)17-15-7-4-5-9-18(15,21)10-12-20(17)13-11-19/h2-3,6,8,15,17,21H,4-5,7,9-10,12-13H2,1H3/p+1/t15-,17-,18+/m1/s1
SMILES: CCCC[C@@H]1[C@H]([C@H](CCC[C@@]2([C@@H](O2)C[C@H](OC(=O)C[C@@H](C(C1=O)(C)C)O)C3=CC4=C(C=C3)OC(=N4)C)C)C)O
InChI: InChI=1S/C31H45NO7/c1-7-8-11-21-28(35)18(2)10-9-14-31(6)26(39-31)16-24(20-12-13-23-22(15-20)32-19(3)37-23)38-27(34)17-25(33)30(4,5)29(21)36/h12-13,15,18,21,24-26,28,33,35H,7-11,14,16-17H2,1-6H3/t18-,21+,24-,25-,26-,28-,31+/m0/s1
SMILES: C1CCC(C1)C/C=C(/C2=CSC(=N2)N)\C(=O)N[C@H]3[C@@H]4N(C3=O)C(=C(CS4)COC(=O)N)C(=O)O
InChI: InChI=1S/C21H25N5O6S2/c22-20-24-13(9-34-20)12(6-5-10-3-1-2-4-10)16(27)25-14-17(28)26-15(19(29)30)11(7-32-21(23)31)8-33-18(14)26/h6,9-10,14,18H,1-5,7-8H2,(H2,22,24)(H2,23,31)(H,25,27)(H,29,30)/b12-6-/t14-,18-/m1/s1
SMILES: CCOC(=O)[C@H]1[C@H]([C@@H](C(=N[C@@]1(C)O)SCC(=O)N)C#N)C2=CC=NC=C2
InChI: InChI=1S/C17H20N4O4S/c1-3-25-16(23)14-13(10-4-6-20-7-5-10)11(8-18)15(21-17(14,2)24)26-9-12(19)22/h4-7,11,13-14,24H,3,9H2,1-2H3,(H2,19,22)/t11-,13-,14+,17-/m0/s1
SMILES: CO[C@H](C#CC#CC#C)[C@H]1[C@@H](OC(=O)O1)CCCCCCC(=O)OC
InChI: InChI=1S/C19H22O6/c1-4-5-6-9-12-15(22-2)18-16(24-19(21)25-18)13-10-7-8-11-14-17(20)23-3/h1,15-16,18H,7-8,10-11,13-14H2,2-3H3/t15-,16+,18+/m1/s1
SMILES: C1C=C2[C@@H](CN1)[C@@H](C(C(=C2C#N)N)(C#N)C#N)C3=C(C(=CC=C3)Cl)Cl
InChI: InChI=1S/C18H13Cl2N5/c19-14-3-1-2-11(16(14)20)15-13-7-25-5-4-10(13)12(6-21)17(24)18(15,8-22)9-23/h1-4,13,15,25H,5,7,24H2/t13-,15+/m1/s1
SMILES: C[C@@]12CC[C@H]([C@@]([C@H]1CC3=C([C@H]2CC(=O)NC4=CC(=CC=C4)O)N=C(S3)NC(=O)CC5=CC=C(C=C5)OC)(C)CO)O
InChI: InChI=1S/C31H37N3O6S/c1-30-12-11-25(37)31(2,17-35)24(30)16-23-28(22(30)15-27(39)32-19-5-4-6-20(36)14-19)34-29(41-23)33-26(38)13-18-7-9-21(40-3)10-8-18/h4-10,14,22,24-25,35-37H,11-13,15-17H2,1-3H3,(H,32,39)(H,33,34,38)/t22-,24+,25-,30+,31+/m1/s1
SMILES: CC1=CC(=O)C2=C(C1=O)C[C@H]3[C@@H]4[C@H](CC=C3[C@@H]2C=CC5=CC(=C(C(=C5)OC)O)OC)C(=O)N(C4=O)C6CCCCC6
InChI: InChI=1S/C33H35NO7/c1-17-13-25(35)28-21(10-9-18-14-26(40-2)31(37)27(15-18)41-3)20-11-12-22-29(23(20)16-24(28)30(17)36)33(39)34(32(22)38)19-7-5-4-6-8-19/h9-11,13-15,19,21-23,29,37H,4-8,12,16H2,1-3H3/t21-,22-,23+,29-/m0/s1
SMILES: CC1=[N+](O[C@H]2CCCCC[C@H]2[C@@H]1C3=CC=C(C=C3)OC)[O-]
InChI: InChI=1S/C17H23NO3/c1-12-17(13-8-10-14(20-2)11-9-13)15-6-4-3-5-7-16(15)21-18(12)19/h8-11,15-17H,3-7H2,1-2H3/t15-,16+,17+/m1/s1
SMILES: CC1=CC(=O)[C@@H]2C[C@H]3[C@@H]4[C@H](CC=C3[C@@H]([C@@]2(C1=O)C)C5=CC=CC=C5OCCO)C(=O)N(C4=O)C6CCN(CC6)CC7=CC=CC=C7
InChI: InChI=1S/C38H42N2O6/c1-23-20-31(42)30-21-29-26(34(38(30,2)35(23)43)27-10-6-7-11-32(27)46-19-18-41)12-13-28-33(29)37(45)40(36(28)44)25-14-16-39(17-15-25)22-24-8-4-3-5-9-24/h3-12,20,25,28-30,33-34,41H,13-19,21-22H2,1-2H3/t28-,29+,30-,33-,34+,38+/m0/s1
SMILES: C[C@@H]1CC[C@H]([C@]2(C1)OC[C@H]([C@@H](O2)C3CCCCC3)C)C(C)C
InChI: InChI=1S/C20H36O2/c1-14(2)18-11-10-15(3)12-20(18)21-13-16(4)19(22-20)17-8-6-5-7-9-17/h14-19H,5-13H2,1-4H3/t15-,16-,18+,19-,20-/m1/s1
SMILES: COCCOC(=O)N1C2=C(C=C(C=C2)C#CCNC(=O)N)[C@]3(C1=O)[C@@H]([C@H]4C(=O)O[C@@H]([C@@H](N4[C@@H]3C5=CC=C(C=C5)O)C6=CC=CC=C6)C7=CC=CC=C7)C(=O)N8CCCCCCC8
InChI: InChI=1S/C48H49N5O9/c1-60-28-29-61-47(59)52-37-24-19-31(14-13-25-50-46(49)58)30-36(37)48(45(52)57)38(43(55)51-26-11-3-2-4-12-27-51)40-44(56)62-41(33-17-9-6-10-18-33)39(32-15-7-5-8-16-32)53(40)42(48)34-20-22-35(54)23-21-34/h5-10,15-24,30,38-42,54H,2-4,11-12,25-29H2,1H3,(H3,49,50,58)/t38-,39-,40-,41+,42+,48-/m0/s1
SMILES: C1C[NH+](CC[NH+]1C[C@@H]2C[C@H]3C[C@@H]2C=C3)CC4=CC(=CC=C4)Br
InChI: InChI=1S/C19H25BrN2/c20-19-3-1-2-16(12-19)13-21-6-8-22(9-7-21)14-18-11-15-4-5-17(18)10-15/h1-5,12,15,17-18H,6-11,13-14H2/p+2/t15-,17+,18+/m1/s1
SMILES: CCC1=CC2=C(C(=C1)Br)OC([C@H]([C@@H]2NC(=O)C3=CC(=C(C=C3)F)Br)O)(C)C
InChI: InChI=1S/C20H20Br2FNO3/c1-4-10-7-12-16(18(25)20(2,3)27-17(12)14(22)8-10)24-19(26)11-5-6-15(23)13(21)9-11/h5-9,16,18,25H,4H2,1-3H3,(H,24,26)/t16-,18+/m1/s1
SMILES: C1CC[C@H]([C@@H](C1)C(=O)NC2=CC=CC=C2C(=O)NC3=CC(=C(C=C3)F)Cl)C(=O)O
InChI: InChI=1S/C21H20ClFN2O4/c22-16-11-12(9-10-17(16)23)24-20(27)15-7-3-4-8-18(15)25-19(26)13-5-1-2-6-14(13)21(28)29/h3-4,7-11,13-14H,1-2,5-6H2,(H,24,27)(H,25,26)(H,28,29)/t13-,14-/m1/s1
SMILES: CC(=O)N[C@H]1C[C@](O[C@H]([C@@H]1NC(=O)C)[C@@H]([C@@H](CO)O)O)(C(=O)O)O
InChI: InChI=1S/C13H22N2O9/c1-5(17)14-7-3-13(23,12(21)22)24-11(9(7)15-6(2)18)10(20)8(19)4-16/h7-11,16,19-20,23H,3-4H2,1-2H3,(H,14,17)(H,15,18)(H,21,22)/t7-,8+,9+,10+,11+,13-/m0/s1
SMILES: C1[C@@H]([C@H](O[C@H]1N2C=C(C(=NC2=O)N)CC3=CC=CC=C3)CO)O
InChI: InChI=1S/C16H19N3O4/c17-15-11(6-10-4-2-1-3-5-10)8-19(16(22)18-15)14-7-12(21)13(9-20)23-14/h1-5,8,12-14,20-21H,6-7,9H2,(H2,17,18,22)/t12-,13+,14+/m0/s1
SMILES: C1C=C2[C@@H](C[C@@H]3[C@H]([C@H]2C4=CC=C(C=C4)OCCO)C(=O)N(C3=O)C5=CC=C(C=C5)Br)[C@@H]6[C@H]1C(=O)N(C6=O)C7=CC=C(C=C7)Br
InChI: InChI=1S/C34H28Br2N2O6/c35-19-3-7-21(8-4-19)37-31(40)25-14-13-24-26(29(25)33(37)42)17-27-30(28(24)18-1-11-23(12-2-18)44-16-15-39)34(43)38(32(27)41)22-9-5-20(36)6-10-22/h1-13,25-30,39H,14-17H2/t25-,26+,27+,28-,29-,30+/m0/s1
SMILES: C[C@@]12CC[C@@H]3[C@@]([C@H]1CC4=C(C2)CC[C@@H]5[C@@](C4=O)(CC[C@H](C5(C)C)O)C)(CC[C@@H](C3(C)C)OC)C
InChI: InChI=1S/C31H50O3/c1-27(2)21-10-9-19-18-29(5)14-11-22-28(3,4)25(34-8)13-16-30(22,6)23(29)17-20(19)26(33)31(21,7)15-12-24(27)32/h21-25,32H,9-18H2,1-8H3/t21-,22-,23-,24+,25-,29-,30-,31-/m0/s1
SMILES: C1=CC=C2C(=C1)C(=O)C3(C2=O)[C@H]4[C@@H]([C@@H](O3)C5=CC(=CC=C5)Cl)C(=O)N(C4=O)C6=C(C=C(C=C6)Cl)Cl
InChI: InChI=1S/C26H14Cl3NO5/c27-13-5-3-4-12(10-13)21-19-20(25(34)30(24(19)33)18-9-8-14(28)11-17(18)29)26(35-21)22(31)15-6-1-2-7-16(15)23(26)32/h1-11,19-21H/t19-,20-,21-/m0/s1
SMILES: C[C@@H]([C@@]1(CN(C[C@H]1C2=CC(=C(C=C2)OC)CCCC3=CC=CC=C3)C(=O)OC)C)O
InChI: InChI=1S/C25H33NO4/c1-18(27)25(2)17-26(24(28)30-4)16-22(25)20-13-14-23(29-3)21(15-20)12-8-11-19-9-6-5-7-10-19/h5-7,9-10,13-15,18,22,27H,8,11-12,16-17H2,1-4H3/t18-,22-,25-/m0/s1
SMILES: COC(=O)CSCCCC[C@H]1[C@@H](C[C@H]([C@@H]1C#CC2(CCCCC2)O)O)Cl
InChI: InChI=1S/C20H31ClO4S/c1-25-19(23)14-26-12-6-3-7-15-16(18(22)13-17(15)21)8-11-20(24)9-4-2-5-10-20/h15-18,22,24H,2-7,9-10,12-14H2,1H3/t15-,16-,17-,18-/m1/s1
SMILES: CC1=C(C(=O)C2[C@H]([C@]3([C@@H]4[C@@H](N4)CN3C2C1=O)OC)COC(=O)N)N
InChI: InChI=1S/C15H20N4O5/c1-5-9(16)12(21)8-6(4-24-14(17)22)15(23-2)13-7(18-13)3-19(15)10(8)11(5)20/h6-8,10,13,18H,3-4,16H2,1-2H3,(H2,17,22)/t6-,7+,8?,10?,13+,15-/m1/s1
SMILES: CCN(CC)C1=CC=C(C=C1)[C@H]2[C@H]3CCCC[C@]3(CCN2C(=O)C4=C(C=C(C=C4)OC)OC)O
InChI: InChI=1S/C28H38N2O4/c1-5-29(6-2)21-12-10-20(11-13-21)26-24-9-7-8-16-28(24,32)17-18-30(26)27(31)23-15-14-22(33-3)19-25(23)34-4/h10-15,19,24,26,32H,5-9,16-18H2,1-4H3/t24-,26+,28-/m1/s1
SMILES: CC1=CC=C(C=C1)N2C(=O)[C@@H]3[C@H](N(O[C@@H]3C2=O)C4=CC=CC=C4)C5=CC=CC=C5C
InChI: InChI=1S/C25H22N2O3/c1-16-12-14-18(15-13-16)26-24(28)21-22(20-11-7-6-8-17(20)2)27(30-23(21)25(26)29)19-9-4-3-5-10-19/h3-15,21-23H,1-2H3/t21-,22-,23+/m1/s1
SMILES: CCOC1=CC=CC=C1[C@H]2[C@]3([C@@]2(C4(N=C3N)OCCO4)C#N)C#N
InChI: InChI=1S/C17H16N4O3/c1-2-22-12-6-4-3-5-11(12)13-15(9-18)14(20)21-17(16(13,15)10-19)23-7-8-24-17/h3-6,13H,2,7-8H2,1H3,(H2,20,21)/t13-,15+,16+/m0/s1
SMILES: C1CC[C@@H]2CN(CC[C@@H]2C1)CC(=O)N3CCN(CC3)S(=O)(=O)C4=CC=CC=C4
InChI: InChI=1S/C21H31N3O3S/c25-21(17-22-11-10-18-6-4-5-7-19(18)16-22)23-12-14-24(15-13-23)28(26,27)20-8-2-1-3-9-20/h1-3,8-9,18-19H,4-7,10-17H2/t18-,19+/m0/s1
SMILES: C[C@@]12[C@@H](O1)CC3[C@@]([C@@H]2O)(C3(C)COCC4=CC=CC=C4)[Si](C)(C)CC=C
InChI: InChI=1S/C22H32O3Si/c1-6-12-26(4,5)22-17(13-18-21(3,25-18)19(22)23)20(22,2)15-24-14-16-10-8-7-9-11-16/h6-11,17-19,23H,1,12-15H2,2-5H3/t17?,18-,19+,20?,21-,22+/m0/s1
SMILES: C[C@@H]1[C@]2(C[C@H](C(=O)C=C2CCC13OCCO3)C(C)(C(=O)OC)O)C
InChI: InChI=1S/C18H26O6/c1-11-16(2)10-13(17(3,21)15(20)22-4)14(19)9-12(16)5-6-18(11)23-7-8-24-18/h9,11,13,21H,5-8,10H2,1-4H3/t11-,13-,16-,17?/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)CN5C(=O)CC(C5=O)NC(=O)OCC6=CC=CC=C6)CN7CCN(CC7)C8=CC=C(C=C8)[N+](=O)[O-]
InChI: InChI=1S/C48H49N5O9/c1-32-43(29-50-21-23-51(24-22-50)40-17-19-41(20-18-40)53(58)59)61-47(62-45(32)36-15-13-33(30-54)14-16-36)39-12-6-11-38(26-39)37-10-5-9-35(25-37)28-52-44(55)27-42(46(52)56)49-48(57)60-31-34-7-3-2-4-8-34/h2-20,25-26,32,42-43,45,47,54H,21-24,27-31H2,1H3,(H,49,57)/t32-,42?,43+,45+,47+/m1/s1
SMILES: C1CC12[C@@H]3C=C[C@H]2[C@H]4[C@H]3C(=O)N(C4=O)/N=C\C5=CC=C(O5)C6=CC=C(C=C6)C(=O)[O-]
InChI: InChI=1S/C23H18N2O5/c26-20-18-15-6-7-16(23(15)9-10-23)19(18)21(27)25(20)24-11-14-5-8-17(30-14)12-1-3-13(4-2-12)22(28)29/h1-8,11,15-16,18-19H,9-10H2,(H,28,29)/p-1/b24-11-/t15-,16+,18-,19-/m0/s1
SMILES: CCC(=O)C(=O)N(CCC1=C(C=CC(=C1)OC)OC)[C@@H]2CC(=C[C@@H]([C@H]2O)OC3=C(C=C(C=C3I)CO)OC)C(=O)NCCO
InChI: InChI=1S/C31H39IN2O10/c1-5-24(37)31(40)34(10-8-19-14-21(41-2)6-7-25(19)42-3)23-15-20(30(39)33-9-11-35)16-26(28(23)38)44-29-22(32)12-18(17-36)13-27(29)43-4/h6-7,12-14,16,23,26,28,35-36,38H,5,8-11,15,17H2,1-4H3,(H,33,39)/t23-,26+,28+/m1/s1
SMILES: C1CC[C@@H]2CN(CC[C@H]2C1)C(=O)CCN3C(=O)OC(=N3)C4=CC=CS4
InChI: InChI=1S/C18H23N3O3S/c22-16(20-9-7-13-4-1-2-5-14(13)12-20)8-10-21-18(23)24-17(19-21)15-6-3-11-25-15/h3,6,11,13-14H,1-2,4-5,7-10,12H2/t13-,14-/m1/s1
SMILES: CC(C)OCCOC(=O)[C@H]1[C@@H](NC(=O)NC1=C)C2=CC(=CC=C2)OCC3=CC=CC=C3
InChI: InChI=1S/C24H28N2O5/c1-16(2)29-12-13-30-23(27)21-17(3)25-24(28)26-22(21)19-10-7-11-20(14-19)31-15-18-8-5-4-6-9-18/h4-11,14,16,21-22H,3,12-13,15H2,1-2H3,(H2,25,26,28)/t21-,22+/m1/s1
SMILES: CC1=NOC\2(C1)[C@H](C[C@@H](C/C2=C\C=C\3/CCC[C@]4([C@H]3CC[C@@H]4[C@H](C)COCC(C)(C)O)C)O[Si](C5=CC=CC=C5)(C6=CC=CC=C6)C(C)(C)C)O[Si](C7=CC=CC=C7)(C8=CC=CC=C8)C(C)(C)C
InChI: InChI=1S/C60H81NO5Si2/c1-44(42-63-43-58(9,10)62)53-36-37-54-46(25-24-38-59(53,54)11)34-35-47-39-48(64-67(56(3,4)5,49-26-16-12-17-27-49)50-28-18-13-19-29-50)40-55(60(47)41-45(2)61-66-60)65-68(57(6,7)8,51-30-20-14-21-31-51)52-32-22-15-23-33-52/h12-23,26-35,44,48,53-55,62H,24-25,36-43H2,1-11H3/b46-34+,47-35+/t44-,48-,53-,54+,55+,59-,60?/m1/s1
SMILES: C1CCC2=C(CC1)SC(=C2C#N)NC(=O)[C@H]3[C@H]4C[C@@H]([C@@H]3C(=O)O)C=C4
InChI: InChI=1S/C19H20N2O3S/c20-9-13-12-4-2-1-3-5-14(12)25-18(13)21-17(22)15-10-6-7-11(8-10)16(15)19(23)24/h6-7,10-11,15-16H,1-5,8H2,(H,21,22)(H,23,24)/t10-,11+,15+,16+/m1/s1
SMILES: COC1=C(C=CC(=C1)O)[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)CC6=CC=CC=C6
InChI: InChI=1S/C29H25BrCl2N2O6/c1-40-21-11-16(35)7-8-18(21)23-17-9-10-19-22(25(37)33(24(19)36)13-15-5-3-2-4-6-15)20(17)12-28(31)26(38)34(14-30)27(39)29(23,28)32/h2-9,11,19-20,22-23,35H,10,12-14H2,1H3/t19-,20+,22-,23+,28+,29-/m0/s1
SMILES: C[C@H]1CCC[C@@H]([C@@H]1C)NC(=O)[C@@H](C)OC(=O)C2=CC3=C(C=C2)C(=O)N(C3=O)CC=C
InChI: InChI=1S/C23H28N2O5/c1-5-11-25-21(27)17-10-9-16(12-18(17)22(25)28)23(29)30-15(4)20(26)24-19-8-6-7-13(2)14(19)3/h5,9-10,12-15,19H,1,6-8,11H2,2-4H3,(H,24,26)/t13-,14+,15+,19-/m0/s1
SMILES: C1[C@H]([C@H]([C@H]([C@@H]([C@@H]1N=[N+]=[N-])OCC2=CC=CC=C2)OCC3=CC=CC=C3)O)CO
InChI: InChI=1S/C21H25N3O4/c22-24-23-18-11-17(12-25)19(26)21(28-14-16-9-5-2-6-10-16)20(18)27-13-15-7-3-1-4-8-15/h1-10,17-21,25-26H,11-14H2/t17-,18+,19+,20+,21+/m0/s1
SMILES: C1CC[C@H]([C@@H](C1)C(=O)NCC#N)C(=O)N2CCN(CC2)CC3=CC=C(C=C3)F
InChI: InChI=1S/C21H27FN4O2/c22-17-7-5-16(6-8-17)15-25-11-13-26(14-12-25)21(28)19-4-2-1-3-18(19)20(27)24-10-9-23/h5-8,18-19H,1-4,10-15H2,(H,24,27)/t18-,19-/m1/s1
SMILES: C[C@@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3([C@H](C[C@H]5C4=CCC6=CC(=O)[C@H](C[C@]56C)O)O)C)C)OC1
InChI: InChI=1S/C27H38O5/c1-14-7-8-27(31-13-14)15(2)24-22(32-27)10-19-17-6-5-16-9-20(28)21(29)12-25(16,3)18(17)11-23(30)26(19,24)4/h6,9,14-15,18-19,21-24,29-30H,5,7-8,10-13H2,1-4H3/t14-,15+,18+,19+,21+,22+,23+,24+,25+,26-,27-/m1/s1
SMILES: C[C@H](C(=O)OC[C@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O)O)O)O)NC(=O)OC(C)(C)C
InChI: InChI=1S/C14H25NO9/c1-6(15-13(21)24-14(2,3)4)11(19)22-5-7-8(16)9(17)10(18)12(20)23-7/h6-10,12,16-18,20H,5H2,1-4H3,(H,15,21)/t6-,7+,8-,9+,10-,12-/m1/s1
SMILES: CN(C)C1=C(C=C(C=C1[N+](=O)[O-])N2C(=O)[C@H]3CC=C4[C@H]([C@H]3C2=O)C[C@H]5C(=O)N(C(=O)[C@]5([C@H]4C6=CC(=C(C=C6)O)OC)C7=CC=C(C=C7)Cl)NC8=CC=C(C=C8)F)[N+](=O)[O-]
InChI: InChI=1S/C41H34ClFN6O10/c1-45(2)36-30(48(55)56)17-25(18-31(36)49(57)58)46-37(51)27-14-13-26-28(34(27)39(46)53)19-29-38(52)47(44-24-11-9-23(43)10-12-24)40(54)41(29,21-5-7-22(42)8-6-21)35(26)20-4-15-32(50)33(16-20)59-3/h4-13,15-18,27-29,34-35,44,50H,14,19H2,1-3H3/t27-,28+,29-,34-,35-,41+/m0/s1
SMILES: CCNC(=O)[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=C(N=C32)C(=O)NCCN4CCCCC4)NCC(C5=CC=CC=C5)C6=CC=CC=C6)O)O
InChI: InChI=1S/C34H42N8O5/c1-2-35-32(45)28-26(43)27(44)34(47-28)42-21-38-25-29(37-20-24(22-12-6-3-7-13-22)23-14-8-4-9-15-23)39-30(40-31(25)42)33(46)36-16-19-41-17-10-5-11-18-41/h3-4,6-9,12-15,21,24,26-28,34,43-44H,2,5,10-11,16-20H2,1H3,(H,35,45)(H,36,46)(H,37,39,40)/t26-,27+,28-,34+/m0/s1
SMILES: C1CCC(CC1)C[C@H]2[C@H](OC(=O)N2CC3=CC=CC=C3)C4=NC=CS4
InChI: InChI=1S/C20H24N2O2S/c23-20-22(14-16-9-5-2-6-10-16)17(13-15-7-3-1-4-8-15)18(24-20)19-21-11-12-25-19/h2,5-6,9-12,15,17-18H,1,3-4,7-8,13-14H2/t17-,18-/m0/s1
SMILES: C1C[C@@H]2C[C@H]1C[C@H]2NC(=S)NC3=CC(=C(C(=C3)Cl)N)Cl
InChI: InChI=1S/C14H17Cl2N3S/c15-10-5-9(6-11(16)13(10)17)18-14(20)19-12-4-7-1-2-8(12)3-7/h5-8,12H,1-4,17H2,(H2,18,19,20)/t7-,8+,12+/m0/s1
SMILES: CN1C[C@H]2CC(C[C@H]2C1)COC3=C(C=C4C(=C3)N=CN=C4NC5=C(C(=C(C=C5)Cl)Cl)F)OC
InChI: InChI=1S/C24H25Cl2FN4O2/c1-31-9-14-5-13(6-15(14)10-31)11-33-21-8-19-16(7-20(21)32-2)24(29-12-28-19)30-18-4-3-17(25)22(26)23(18)27/h3-4,7-8,12-15H,5-6,9-11H2,1-2H3,(H,28,29,30)/t13?,14-,15+
SMILES: COC1=CC=CC(=C1)[C@H]2[C@@H](C(=C)NC3=NC(=NN23)SCC4=CC=CC=C4)C(=O)N
InChI: InChI=1S/C21H21N5O2S/c1-13-17(19(22)27)18(15-9-6-10-16(11-15)28-2)26-20(23-13)24-21(25-26)29-12-14-7-4-3-5-8-14/h3-11,17-18H,1,12H2,2H3,(H2,22,27)(H,23,24,25)/t17-,18+/m1/s1
SMILES: C1CCC2=NN([C@]([C@H]2C1)(C(F)(F)F)O)C(=O)CC3=CC=C(C=C3)[N+](=O)[O-]
InChI: InChI=1S/C16H16F3N3O4/c17-16(18,19)15(24)12-3-1-2-4-13(12)20-21(15)14(23)9-10-5-7-11(8-6-10)22(25)26/h5-8,12,24H,1-4,9H2/t12-,15-/m0/s1
SMILES: CC(=O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)CC(C(=O)OCC4=CC=CC=C4)NC(=O)OC(C)(C)C)OC(=O)C)OC(=O)C
InChI: InChI=1S/C31H37N5O11/c1-17(37)42-14-23-25(44-18(2)38)26(45-19(3)39)28(46-23)36-16-34-24-21(32-15-33-27(24)36)12-22(35-30(41)47-31(4,5)6)29(40)43-13-20-10-8-7-9-11-20/h7-11,15-16,22-23,25-26,28H,12-14H2,1-6H3,(H,35,41)/t22?,23-,25-,26-,28-/m1/s1
SMILES: CCOC1=CC2=C(C(=C1)[N+](=O)[O-])N[C@H]([C@@H]3[C@@H]2C=CC3)C4=CC=CC=C4Cl
InChI: InChI=1S/C20H19ClN2O3/c1-2-26-12-10-16-13-7-5-8-14(13)19(15-6-3-4-9-17(15)21)22-20(16)18(11-12)23(24)25/h3-7,9-11,13-14,19,22H,2,8H2,1H3/t13-,14-,19+/m0/s1