EdisonScientific/glyph-datasets huggingface dataset:
SMILES: CC(C)(C)N[C@@H]1[C@H](O[C@H]([C@H]1O)N2C=NC3=C(N=CN=C32)N)CO
InChI: InChI=1S/C14H22N6O3/c1-14(2,3)19-8-7(4-21)23-13(10(8)22)20-6-18-9-11(15)16-5-17-12(9)20/h5-8,10,13,19,21-22H,4H2,1-3H3,(H2,15,16,17)/t7-,8-,10+,13-/m1/s1
SMILES: COC1=C(C=C(C=C1)C[NH+]2CC[NH+](CC2)C[C@@H]3C[C@H]4C[C@H]3C=C4)OC
InChI: InChI=1S/C21H30N2O2/c1-24-20-6-4-17(13-21(20)25-2)14-22-7-9-23(10-8-22)15-19-12-16-3-5-18(19)11-16/h3-6,13,16,18-19H,7-12,14-15H2,1-2H3/p+2/t16-,18-,19+/m1/s1
SMILES: C[C@]1(CCC[C@@]2([C@@H]1CCC34[C@H]2CC[C@H](C3)C(=C)C4)C)C=O
InChI: InChI=1S/C20H30O/c1-14-11-20-10-7-16-18(2,13-21)8-4-9-19(16,3)17(20)6-5-15(14)12-20/h13,15-17H,1,4-12H2,2-3H3/t15-,16-,17+,18+,19-,20?/m1/s1
SMILES: CC(=O)NC1=CN=CN1[C@H]2[C@@H]([C@@H]([C@H](O2)COC(=O)C)O)OC(=O)C
InChI: InChI=1S/C14H19N3O7/c1-7(18)16-11-4-15-6-17(11)14-13(23-9(3)20)12(21)10(24-14)5-22-8(2)19/h4,6,10,12-14,21H,5H2,1-3H3,(H,16,18)/t10-,12-,13-,14-/m1/s1
SMILES: CC1(CC(=O)[C@H]2[C@@H](N3C(=NC(=N3)SC)NC2=C1)C4=CC=CC=C4)C
InChI: InChI=1S/C18H20N4OS/c1-18(2)9-12-14(13(23)10-18)15(11-7-5-4-6-8-11)22-16(19-12)20-17(21-22)24-3/h4-9,14-15H,10H2,1-3H3,(H,19,20,21)/t14-,15-/m0/s1
SMILES: CCO/N=C(/C=C/C[C@@H](C)C1=CC[C@@H]\2[C@@]1(CCC/C2=C\C=C/3\C[C@H](C[C@@H](C3=C)O)O)C)\C(C)(C)C
InChI: InChI=1S/C31H47NO3/c1-8-35-32-29(30(4,5)6)13-9-11-21(2)26-16-17-27-23(12-10-18-31(26,27)7)14-15-24-19-25(33)20-28(34)22(24)3/h9,13-16,21,25,27-28,33-34H,3,8,10-12,17-20H2,1-2,4-7H3/b13-9+,23-14+,24-15-,32-29-/t21-,25-,27+,28+,31-/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)NC(=O)CCCC(=O)O)CSC4=NN=C(S4)C
InChI: InChI=1S/C27H31N3O6S2/c1-16-22(15-37-27-30-29-17(2)38-27)35-26(36-25(16)19-11-9-18(14-31)10-12-19)20-5-3-6-21(13-20)28-23(32)7-4-8-24(33)34/h3,5-6,9-13,16,22,25-26,31H,4,7-8,14-15H2,1-2H3,(H,28,32)(H,33,34)/t16-,22+,25+,26+/m0/s1
SMILES: CS(=O)(=O)[C@H]1[C@@H](N(C(=O)C1=O)CC[NH3+])C2=CC=CC=C2
InChI: InChI=1S/C13H16N2O4S/c1-20(18,19)12-10(9-5-3-2-4-6-9)15(8-7-14)13(17)11(12)16/h2-6,10,12H,7-8,14H2,1H3/p+1/t10-,12-/m0/s1
SMILES: CC(C)[C@@H]1[C@H](N[C@H](CC1=O)C2=CC=CC=C2)C3=CC=CC=C3
InChI: InChI=1S/C20H23NO/c1-14(2)19-18(22)13-17(15-9-5-3-6-10-15)21-20(19)16-11-7-4-8-12-16/h3-12,14,17,19-21H,13H2,1-2H3/t17-,19+,20-/m1/s1
SMILES: C1CC2[C@@H]3[C@H]1C[C@H]4[C@@H]3C(N2C5=CC=C(C=C5)CC6=CC=C(C=C6)NC7=CC=C(C=C7)CO[C@@]89CC[C@@H]1[C@H]8[C@H]2[C@@H](C1)CC[C@@]2(O9)O)CC4
InChI: InChI=1S/C42H48N2O3/c45-41-19-17-30-23-31-18-20-42(47-41,40(31)39(30)41)46-24-27-3-11-33(12-4-27)43-32-9-1-25(2-10-32)21-26-5-13-34(14-6-26)44-35-15-7-28-22-29-8-16-36(44)38(29)37(28)35/h1-6,9-14,28-31,35-40,43,45H,7-8,15-24H2/t28-,29+,30-,31+,35?,36?,37+,38-,39-,40+,41+,42-/m1/s1
SMILES: C[C@@]1(CC[C@H]2[C@]([C@@H]3C=C4[C@@]2([C@H]1C(=O)OC(=C4)OC)OC3=O)(C)C(=O)OC)C=C
InChI: InChI=1S/C21H24O7/c1-6-19(2)8-7-13-20(3,18(24)26-5)12-9-11-10-14(25-4)27-17(23)15(19)21(11,13)28-16(12)22/h6,9-10,12-13,15H,1,7-8H2,2-5H3/t12-,13+,15+,19+,20-,21-/m1/s1
SMILES: CC(=O)[CH-]C(=O)C1=CC=CC=C1.CC(=O)[CH-]C(=O)C1=CC=CC=C1.C[C@]12CCC3[C@H](C1CC[C@@H]2[O-])CCC4=CC(=O)CC[C@]34C.C[C@]12CCC3[C@H](C1CC[C@@H]2[O-])CCC4=CC(=O)CC[C@]34C.Cl.[Ti+4]
InChI: InChI=1S/2C19H27O2.2C10H9O2.ClH.Ti/c2*1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18;2*1-8(11)7-10(12)9-5-3-2-4-6-9;;/h2*11,14-17H,3-10H2,1-2H3;2*2-7H,1H3;1H;/q4*-1;;+4/t2*14-,15?,16?,17-,18-,19-;;;;/m00..../s1
SMILES: CC1C2=C(C=NC=C2)C(=O)OC[C@]3(C4[C@H]([C@H]([C@@]5([C@H]([C@H]([C@@H]([C@@]([C@]5([C@@H]4OC(=O)C)O3)(C)O)OC(=O)C1(C)O)OC(=O)C6=CC=CO6)OC(=O)C)COC(=O)C)OC(=O)C)OC(=O)C)C
InChI: InChI=1S/C41H47NO20/c1-18-24-12-13-42-15-25(24)34(48)55-16-37(7)27-28(56-20(3)44)32(58-22(5)46)40(17-54-19(2)43)33(59-23(6)47)29(60-35(49)26-11-10-14-53-26)31(61-36(50)38(18,8)51)39(9,52)41(40,62-37)30(27)57-21(4)45/h10-15,18,27-33,51-52H,16-17H2,1-9H3/t18?,27?,28-,29+,30-,31+,32-,33+,37+,38?,39-,40-,41+/m1/s1
SMILES: C[C@@H]1C[C@H]1C(=O)OCC(=O)NC2=C(C=CC=C2[N+](=O)[O-])C
InChI: InChI=1S/C14H16N2O5/c1-8-4-3-5-11(16(19)20)13(8)15-12(17)7-21-14(18)10-6-9(10)2/h3-5,9-10H,6-7H2,1-2H3,(H,15,17)/t9-,10-/m1/s1
SMILES: CCOP(=O)(CC[C@@H]1[C@H]([C@@H]2[C@H](O1)OC(O2)(C)C)OCC3=CC=CC=C3)OCC
InChI: InChI=1S/C20H31O7P/c1-5-23-28(21,24-6-2)13-12-16-17(22-14-15-10-8-7-9-11-15)18-19(25-16)27-20(3,4)26-18/h7-11,16-19H,5-6,12-14H2,1-4H3/t16-,17-,18-,19-/m1/s1
SMILES: C1CCCN(CC1)S(=O)(=O)C2=CC=C(C=C2)NC(=O)[C@H]3CCCC[C@@H]3C(=O)[O-]
InChI: InChI=1S/C20H28N2O5S/c23-19(17-7-3-4-8-18(17)20(24)25)21-15-9-11-16(12-10-15)28(26,27)22-13-5-1-2-6-14-22/h9-12,17-18H,1-8,13-14H2,(H,21,23)(H,24,25)/p-1/t17-,18-/m0/s1
SMILES: C[C@H]1CCCC[C@@H]1NS(=O)(=O)C2=C(C=C(C(=C2)OC)C)OC
InChI: InChI=1S/C16H25NO4S/c1-11-7-5-6-8-13(11)17-22(18,19)16-10-14(20-3)12(2)9-15(16)21-4/h9-11,13,17H,5-8H2,1-4H3/t11-,13-/m0/s1
SMILES: C[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@H]2[C@@H]([C@H](O[C@H]([C@@H]2OCC3=CC=CC=C3)OCC4=CC=CC=C4)C)OCC5=CC=CC=C5)O)OCC6=CC=CC=C6)O
InChI: InChI=1S/C40H46O9/c1-27-33(41)36(44-24-30-17-9-4-10-18-30)34(42)39(47-27)49-37-35(43-23-29-15-7-3-8-16-29)28(2)48-40(46-26-32-21-13-6-14-22-32)38(37)45-25-31-19-11-5-12-20-31/h3-22,27-28,33-42H,23-26H2,1-2H3/t27-,28-,33-,34-,35-,36+,37+,38-,39+,40-/m1/s1
SMILES: C1=N[C@H](C2=C(N1)[N+](=CN2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)O
InChI: InChI=1S/C10H14N4O5/c15-1-4-6(16)7(17)10(19-4)14-3-13-5-8(14)11-2-12-9(5)18/h2-4,6-7,9-10,15-18H,1H2,(H,11,12)/p+1/t4-,6-,7-,9+,10-/m1/s1
SMILES: C[C@H]1[C@H](C=C[C@H](O1)P(=O)(O)O)N2C=C(C(=NC2=O)N)C
InChI: InChI=1S/C11H16N3O5P/c1-6-5-14(11(15)13-10(6)12)8-3-4-9(19-7(8)2)20(16,17)18/h3-5,7-9H,1-2H3,(H2,12,13,15)(H2,16,17,18)/t7-,8-,9+/m0/s1
SMILES: CCOC1=CC(=N[C@H](C)C2=CC=CC=C2)[C@@]3([C@H]1CCC3)CC=C
InChI: InChI=1S/C21H27NO/c1-4-13-21-14-9-12-18(21)19(23-5-2)15-20(21)22-16(3)17-10-7-6-8-11-17/h4,6-8,10-11,15-16,18H,1,5,9,12-14H2,2-3H3/t16-,18+,21+/m1/s1
SMILES: CCCCCCCCCCCCO[C@@H]1[C@@H]2[C@H]([C@H](O1)[C@@H](C)OC(=O)NC3=CC=CC=C3C)OC(O2)(C)C
InChI: InChI=1S/C29H47NO6/c1-6-7-8-9-10-11-12-13-14-17-20-32-27-26-25(35-29(4,5)36-26)24(34-27)22(3)33-28(31)30-23-19-16-15-18-21(23)2/h15-16,18-19,22,24-27H,6-14,17,20H2,1-5H3,(H,30,31)/t22-,24-,25+,26+,27+/m1/s1
SMILES: CCOC(=O)[C@@]12CC(=C(C[C@@H]1[C@H]3CO[C@@H](N3C2=O)C4=CC=CC=C4)C)C
InChI: InChI=1S/C21H25NO4/c1-4-25-20(24)21-11-14(3)13(2)10-16(21)17-12-26-18(22(17)19(21)23)15-8-6-5-7-9-15/h5-9,16-18H,4,10-12H2,1-3H3/t16-,17-,18-,21+/m1/s1
SMILES: C[C@]12CCCC(=C)[C@@H]1C[C@H]3[C@@H](C2)OC(=O)[C@@H]3CN[C@]4(CCS(=O)(=O)C4)C
InChI: InChI=1S/C20H31NO4S/c1-13-5-4-6-19(2)10-17-14(9-16(13)19)15(18(22)25-17)11-21-20(3)7-8-26(23,24)12-20/h14-17,21H,1,4-12H2,2-3H3/t14-,15-,16+,17-,19-,20+/m1/s1
SMILES: C[C@H]1C[C@@H]1C2=CC=C(O2)/C=C\3/C(=O)N(C(=S)N3)C4=CC(=CC(=C4)C)C
InChI: InChI=1S/C20H20N2O2S/c1-11-6-12(2)8-14(7-11)22-19(23)17(21-20(22)25)10-15-4-5-18(24-15)16-9-13(16)3/h4-8,10,13,16H,9H2,1-3H3,(H,21,25)/b17-10-/t13-,16-/m0/s1
SMILES: CCOC(=O)C1=C(SC(=C1C)C)NC(=O)COC(=O)[C@@H]2C[C@H]2C
InChI: InChI=1S/C16H21NO5S/c1-5-21-16(20)13-9(3)10(4)23-14(13)17-12(18)7-22-15(19)11-6-8(11)2/h8,11H,5-7H2,1-4H3,(H,17,18)/t8-,11-/m1/s1
SMILES: COC1=CC(=CC(=C1OC)OC)[C@H]2[C@H]3CCCC[C@]3(CCN2CC(=O)NC4CCCCC4)O
InChI: InChI=1S/C26H40N2O5/c1-31-21-15-18(16-22(32-2)25(21)33-3)24-20-11-7-8-12-26(20,30)13-14-28(24)17-23(29)27-19-9-5-4-6-10-19/h15-16,19-20,24,30H,4-14,17H2,1-3H3,(H,27,29)/t20-,24+,26-/m1/s1
SMILES: CC1([C@@H]2CC[C@]1([C@H](C2)N3C(=O)[C@@H]4CC(CN4C3=O)O)CS(=O)(=O)N5CCC6(CCC7=CC=CC=C76)CC5)C
InChI: InChI=1S/C29H39N3O5S/c1-27(2)20-8-10-29(27,24(15-20)32-25(34)23-16-21(33)17-31(23)26(32)35)18-38(36,37)30-13-11-28(12-14-30)9-7-19-5-3-4-6-22(19)28/h3-6,20-21,23-24,33H,7-18H2,1-2H3/t20-,21?,23+,24+,29-/m1/s1
SMILES: CC(=O)[C@]1(CCC2[C@@]1(C[C@@H](C3=C4CCC(=O)C=C4CCC23)C5=CC=C(C=C5)N(C)C)C)OC
InChI: InChI=1S/C29H37NO3/c1-18(31)29(33-5)15-14-26-24-12-8-20-16-22(32)11-13-23(20)27(24)25(17-28(26,29)2)19-6-9-21(10-7-19)30(3)4/h6-7,9-10,16,24-26H,8,11-15,17H2,1-5H3/t24?,25-,26?,28+,29+/m1/s1
SMILES: C1CCC(CC1)O[C@H]2C[C@H]([C@@H]([C@H](O2)COCC3=CC=CC=C3)OCC4=CC=CC=C4)OCC5=CC=CC=C5
InChI: InChI=1S/C33H40O5/c1-5-13-26(14-6-1)22-34-25-31-33(36-24-28-17-9-3-10-18-28)30(35-23-27-15-7-2-8-16-27)21-32(38-31)37-29-19-11-4-12-20-29/h1-3,5-10,13-18,29-33H,4,11-12,19-25H2/t30-,31-,32-,33+/m1/s1
SMILES: C1=CC(=CC=C1/C=C/C(=C/2\C(=C(C(=O)C(C2=O)([C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)O)O)CO)O)O)[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)/O)O
InChI: InChI=1S/C27H32O16/c28-7-11-16(32)25(43-26(40)17(11)33)27(41)23(38)14(12(31)6-3-9-1-4-10(30)5-2-9)19(35)15(24(27)39)22-21(37)20(36)18(34)13(8-29)42-22/h1-6,11,13,16-18,20-22,25-26,28-37,40-41H,7-8H2/b6-3+,14-12-/t11-,13-,16-,17+,18-,20+,21-,22+,25+,26+,27?/m1/s1
SMILES: CC(=C=C)[C@H]([C@H]1[C@H](C(=O)N1C2=CC=C(C=C2)OC)OCC=C)O
InChI: InChI=1S/C18H21NO4/c1-5-11-23-17-15(16(20)12(3)6-2)19(18(17)21)13-7-9-14(22-4)10-8-13/h5,7-10,15-17,20H,1-2,11H2,3-4H3/t15-,16+,17+/m0/s1
SMILES: CC(C)(C)N1C[C@H]([C@@H](C1)C(=O)N2CCC(CC2)C3=C(C=C(C=C3)Cl)C(C4CC4)C(=O)N5CCC5)C6=C(C=C(C=C6)F)F
InChI: InChI=1S/C34H42ClF2N3O2/c1-34(2,3)40-19-28(26-10-8-24(36)18-30(26)37)29(20-40)32(41)39-15-11-21(12-16-39)25-9-7-23(35)17-27(25)31(22-5-6-22)33(42)38-13-4-14-38/h7-10,17-18,21-22,28-29,31H,4-6,11-16,19-20H2,1-3H3/t28-,29+,31?/m0/s1
SMILES: C[C@H]1[C@@H]([C@@H]2[C@H]([C@H](O1)O[Si](C(C)C)(C(C)C)C(C)C)OC(O2)(C)C)O[C@H]3[C@@H]([C@H]([C@@H](CO3)OCC4=CC=CC=C4)O)OCC5=CC=CC=C5
InChI: InChI=1S/C37H56O9Si/c1-23(2)47(24(3)4,25(5)6)46-36-34-33(44-37(8,9)45-34)31(26(7)42-36)43-35-32(40-21-28-18-14-11-15-19-28)30(38)29(22-41-35)39-20-27-16-12-10-13-17-27/h10-19,23-26,29-36,38H,20-22H2,1-9H3/t26-,29+,30-,31-,32+,33+,34+,35-,36+/m0/s1
SMILES: CC1=CC2=C(C(=C(C(=O)O2)C)C)C(=C1)OCC(=O)NCCC(=O)N3CC[C@@]4(CCCC[C@@H]4C3)O
InChI: InChI=1S/C26H34N2O6/c1-16-12-20(24-17(2)18(3)25(31)34-21(24)13-16)33-15-22(29)27-10-7-23(30)28-11-9-26(32)8-5-4-6-19(26)14-28/h12-13,19,32H,4-11,14-15H2,1-3H3,(H,27,29)/t19-,26-/m1/s1
SMILES: C[C@@H]1[C@H](CC[C@]2(C1CCC3=C2CC[C@]4(C3CCC4C(C)CCCC(C)C)C)C)O
InChI: InChI=1S/C28H48O/c1-18(2)8-7-9-19(3)22-12-13-24-21-10-11-23-20(4)26(29)15-17-28(23,6)25(21)14-16-27(22,24)5/h18-20,22-24,26,29H,7-17H2,1-6H3/t19?,20-,22?,23?,24?,26-,27+,28-/m0/s1
SMILES: C[C@@H]1C[C@@H]1C(=O)OCC(=O)N([C@@H]2CCS(=O)(=O)C2)C3=CC=CC=C3
InChI: InChI=1S/C17H21NO5S/c1-12-9-15(12)17(20)23-10-16(19)18(13-5-3-2-4-6-13)14-7-8-24(21,22)11-14/h2-6,12,14-15H,7-11H2,1H3/t12-,14-,15+/m1/s1
SMILES: CC(C)C(=O)O[C@H]1CC[C@@]2([C@H]3CC[C@@]4([C@H](CC[C@@]4([C@@H]3CC[C@@]2(C1)O)O)C5=COC(=O)C=C5)C)CO
InChI: InChI=1S/C28H40O7/c1-17(2)24(31)35-19-6-11-26(16-29)21-7-10-25(3)20(18-4-5-23(30)34-15-18)9-13-28(25,33)22(21)8-12-27(26,32)14-19/h4-5,15,17,19-22,29,32-33H,6-14,16H2,1-3H3/t19-,20+,21-,22+,25+,26-,27-,28-/m0/s1
SMILES: CC1=CC2=C(C=C1C)N(C(=S)N2CC3=CC=CC=C3Cl)[C@H]4CC(=O)[C@H]5OC[C@@H]4O5
InChI: InChI=1S/C22H21ClN2O3S/c1-12-7-16-17(8-13(12)2)25(18-9-19(26)21-27-11-20(18)28-21)22(29)24(16)10-14-5-3-4-6-15(14)23/h3-8,18,20-21H,9-11H2,1-2H3/t18-,20-,21-/m0/s1
SMILES: CC[C@@H](C1=CC=C(C=C1)C)NC(=O)COC(=O)CN2C(=O)[C@]3(CCCC[C@@H]3C)NC2=O
InChI: InChI=1S/C23H31N3O5/c1-4-18(17-10-8-15(2)9-11-17)24-19(27)14-31-20(28)13-26-21(29)23(25-22(26)30)12-6-5-7-16(23)3/h8-11,16,18H,4-7,12-14H2,1-3H3,(H,24,27)(H,25,30)/t16-,18-,23+/m0/s1
SMILES: C1CC[C@H]([C@@H](C1)N)N.C(P(=O)(O)[O-])P(=O)(O)[O-].[Pt+2]
InChI: InChI=1S/C6H14N2.CH6O6P2.Pt/c7-5-3-1-2-4-6(5)8;2-8(3,4)1-9(5,6)7;/h5-6H,1-4,7-8H2;1H2,(H2,2,3,4)(H2,5,6,7);/q;;+2/p-2/t5-,6-;;/m1../s1
SMILES: CC1=C2[C@@H]3C(=O)[C@@]4([C@H](C[C@@H]5[C@]([C@H]4[C@@H]([C@@]6(C2(C)C)[C@H]([C@@H]1O)OC(O6)(C)C)OC(=O)C7=CC=CC=C7)(CO5)OC(=O)C)OC(O3)(C)C)C
InChI: InChI=1S/C35H44O11/c1-17-22-24-26(38)33(9)20(43-31(5,6)44-24)15-21-34(16-40-21,42-18(2)36)25(33)28(41-29(39)19-13-11-10-12-14-19)35(30(22,3)4)27(23(17)37)45-32(7,8)46-35/h10-14,20-21,23-25,27-28,37H,15-16H2,1-9H3/t20-,21+,23+,24+,25-,27-,28-,33+,34-,35+/m0/s1
SMILES: C1C[C@@H](N(C1)C(=O)[C@H]2[C@H](C3C4=CC=CC=C4C2C5=CC=CC=C35)C(=O)NCC67CC8CC(C6)CC(C8)C7)C(=O)NC9=CC(=CC(=C9)C(=O)OCC1=CC=CC=C1)C(=O)OCC1=CC=CC=C1
InChI: InChI=1S/C56H55N3O7/c60-51(58-41-26-39(54(63)65-31-34-12-3-1-4-13-34)25-40(27-41)55(64)66-32-35-14-5-2-6-15-35)46-20-11-21-59(46)53(62)50-48-44-18-9-7-16-42(44)47(43-17-8-10-19-45(43)48)49(50)52(61)57-33-56-28-36-22-37(29-56)24-38(23-36)30-56/h1-10,12-19,25-27,36-38,46-50H,11,20-24,28-33H2,(H,57,61)(H,58,60)/t36?,37?,38?,46-,47?,48?,49+,50-,56?/m1/s1
SMILES: C1=CC=C(C=C1)OCC2=CN3[C@@H]([C@H]([C@@H]([C@H](C3=N2)O)O)O)CO
InChI: InChI=1S/C15H18N2O5/c18-7-11-12(19)13(20)14(21)15-16-9(6-17(11)15)8-22-10-4-2-1-3-5-10/h1-6,11-14,18-21H,7-8H2/t11-,12-,13+,14-/m1/s1
SMILES: CC(C)(C)ON=C1C[C@@H]([C@@]2([C@@H]3C1=C[C@@H]([C@H]([C@@H]3C4=C(O2)C=CC(=C4)O)CCCCO)CCCCO)OCC=C)N(CCOCCO)C(=O)OC
InChI: InChI=1S/C37H56N2O10/c1-6-19-47-37-32(39(35(44)45-5)15-20-46-21-18-42)24-30(38-49-36(2,3)4)28-22-25(11-7-9-16-40)27(12-8-10-17-41)33(34(28)37)29-23-26(43)13-14-31(29)48-37/h6,13-14,22-23,25,27,32-34,40-43H,1,7-12,15-21,24H2,2-5H3/t25-,27+,32-,33+,34+,37+/m0/s1
SMILES: C[C@]12[C@H](C1(C3=CC=CC=C3)C4=CC=CC=C4)C(=O)C(=C(C2=O)CCCC=C)Br
InChI: InChI=1S/C25H23BrO2/c1-3-4-7-16-19-20(26)21(27)22-24(2,23(19)28)25(22,17-12-8-5-9-13-17)18-14-10-6-11-15-18/h3,5-6,8-15,22H,1,4,7,16H2,2H3/t22-,24-/m1/s1
SMILES: CC(C)(C)C(=O)[C@@]1(C[C@@H]([C@H]1C2=CC=CC=C2O)C3=CC=CC=C3)C(=O)C=S(=O)(C)C
InChI: InChI=1S/C25H30O4S/c1-24(2,3)23(28)25(21(27)16-30(4,5)29)15-19(17-11-7-6-8-12-17)22(25)18-13-9-10-14-20(18)26/h6-14,16,19,22,26H,15H2,1-5H3/t19-,22-,25+/m1/s1
SMILES: C1=CC=C(C=C1)C2=NC(=O)N(C(=N2)N)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O
InChI: InChI=1S/C14H16N4O5/c15-13-16-11(7-4-2-1-3-5-7)17-14(22)18(13)12-10(21)9(20)8(6-19)23-12/h1-5,8-10,12,19-21H,6H2,(H2,15,16,17,22)/t8-,9-,10-,12-/m1/s1
SMILES: CCCC[C@H]([C@@H](CC[C@@H](C[C@H]1CC[C@H]([C@@](O1)([C@@H](C/C(=C/[C@H](C)C(=O)C[C@@H](C#C)O)/C)O)O)O)O)O)OC(=O)[C@H](C)[C@H](C=C)O
InChI: InChI=1S/C33H54O11/c1-7-10-11-29(43-32(41)22(6)26(36)9-3)27(37)14-12-24(35)18-25-13-15-30(39)33(42,44-25)31(40)17-20(4)16-21(5)28(38)19-23(34)8-2/h2,9,16,21-27,29-31,34-37,39-40,42H,3,7,10-15,17-19H2,1,4-6H3/b20-16+/t21-,22+,23+,24-,25+,26-,27+,29+,30+,31+,33+/m0/s1
SMILES: C[C@@H]1[C@H]([C@H](C[C@@H](O1)OC2CC[C@@]3([C@H]4CC[C@@]5([C@H](CC[C@]5([C@@H]4CC[C@@]3(C2)O)O)C6=CC(=O)OC6)C)C=O)O)O
InChI: InChI=1S/C29H42O9/c1-16-25(33)22(31)12-24(37-16)38-18-3-8-27(15-30)20-4-7-26(2)19(17-11-23(32)36-14-17)6-10-29(26,35)21(20)5-9-28(27,34)13-18/h11,15-16,18-22,24-25,31,33-35H,3-10,12-14H2,1-2H3/t16-,18?,19-,20+,21-,22+,24+,25-,26-,27+,28+,29-/m1/s1
SMILES: C[C@H]1[C@@H]2CCC3=C([C@]2(CC[C@@H]1O)C)CC[C@]4([C@]3(CC[C@@H]4[C@H](C)C/C=C/C(C)(C)O)C)C
InChI: InChI=1S/C29H48O2/c1-19(9-8-15-26(3,4)31)21-12-17-29(7)24-11-10-22-20(2)25(30)14-16-27(22,5)23(24)13-18-28(21,29)6/h8,15,19-22,25,30-31H,9-14,16-18H2,1-7H3/b15-8+/t19-,20+,21-,22+,25+,27+,28-,29+/m1/s1
SMILES: C1[C@H]2C=C[C@@H]1[C@@H]([C@@H]2C(=O)OCC3=CC=CC=C3)C(=O)OCC4=CC5=CC=CC=C5C=C4
InChI: InChI=1S/C27H24O4/c28-26(30-16-18-6-2-1-3-7-18)24-22-12-13-23(15-22)25(24)27(29)31-17-19-10-11-20-8-4-5-9-21(20)14-19/h1-14,22-25H,15-17H2/t22-,23+,24-,25+/m1/s1
SMILES: CCOC(=O)/C=C/[C@H]1[C@@H](O1)[C@H](C)[C@@H]([C@H](C)[C@H]([C@@H](C)COCC2=CC=CC=C2)O[Si](CC)(CC)CC)O[Si](CC)(CC)CC
InChI: InChI=1S/C35H62O6Si2/c1-11-38-32(36)24-23-31-35(39-31)29(10)34(41-43(15-5,16-6)17-7)28(9)33(40-42(12-2,13-3)14-4)27(8)25-37-26-30-21-19-18-20-22-30/h18-24,27-29,31,33-35H,11-17,25-26H2,1-10H3/b24-23+/t27-,28+,29+,31-,33-,34+,35-/m0/s1
SMILES: CCCOC(=O)[C@@H]1[C@H]2CC[C@H](N2C)C[C@@H]1OC(=O)C3=CC=CC=C3
InChI: InChI=1S/C19H25NO4/c1-3-11-23-19(22)17-15-10-9-14(20(15)2)12-16(17)24-18(21)13-7-5-4-6-8-13/h4-8,14-17H,3,9-12H2,1-2H3/t14-,15+,16-,17+/m0/s1
SMILES: C1[C@H]2[C@H](COS(=O)O1)[C@@]3(C(=C([C@]2(C3(Cl)Cl)Cl)Cl)Cl)Cl
InChI: InChI=1S/C9H6Cl6O3S/c10-5-6(11)8(13)4-2-18-19(16)17-1-3(4)7(5,12)9(8,14)15/h3-4H,1-2H2/t3-,4-,7-,8+,19?/m0/s1
SMILES: C1[C@@H]([C@H](O[C@H]1N2C=C(C(=O)NC2=O)C(F)[18F])CO)N=[N+]=[N-]
InChI: InChI=1S/C10H11F2N5O4/c11-8(12)4-2-17(10(20)14-9(4)19)7-1-5(15-16-13)6(3-18)21-7/h2,5-8,18H,1,3H2,(H,14,19,20)/t5-,6+,7+/m0/s1/i11-1/t5-,6+,7+,8?
SMILES: C[C@]12[C@H](CCC(C1[C@H]([C@H](C#C[Si](C)(C)C)OC3CCCCO3)O)(C)C)OCC2=C
InChI: InChI=1S/C24H40O4Si/c1-17-16-27-19-11-13-23(2,3)22(24(17,19)4)21(25)18(12-15-29(5,6)7)28-20-10-8-9-14-26-20/h18-22,25H,1,8-11,13-14,16H2,2-7H3/t18-,19-,20?,21-,22?,24-/m0/s1
SMILES: COC1=C(C=CC(=C1)[C@@H]2[C@@H]3CCCC[C@]3(CC[NH+]2CC(=O)NCC4=CC=CO4)O)O
InChI: InChI=1S/C23H30N2O5/c1-29-20-13-16(7-8-19(20)26)22-18-6-2-3-9-23(18,28)10-11-25(22)15-21(27)24-14-17-5-4-12-30-17/h4-5,7-8,12-13,18,22,26,28H,2-3,6,9-11,14-15H2,1H3,(H,24,27)/p+1/t18-,22+,23+/m0/s1
SMILES: CCNC1=C2C(=NC(=N1)C#CC3=CC=C(C=C3)OC)N(C=N2)[C@H]4[C@@H]([C@@H]([C@H](O4)C(=O)NCC)O)O
InChI: InChI=1S/C23H26N6O5/c1-4-24-20-16-21(28-15(27-20)11-8-13-6-9-14(33-3)10-7-13)29(12-26-16)23-18(31)17(30)19(34-23)22(32)25-5-2/h6-7,9-10,12,17-19,23,30-31H,4-5H2,1-3H3,(H,25,32)(H,24,27,28)/t17-,18+,19-,23+/m0/s1
SMILES: C[C@@H]1CC[C@@]2([C@@H]([C@@]1(C)CCC3=CC(=O)OC3)CCC=C2CO)CO
InChI: InChI=1S/C20H30O4/c1-14-6-9-20(13-22)16(11-21)4-3-5-17(20)19(14,2)8-7-15-10-18(23)24-12-15/h4,10,14,17,21-22H,3,5-9,11-13H2,1-2H3/t14-,17-,19+,20-/m1/s1
SMILES: C[C@H]1[C@H](O[C@H](O[C@H]1C2=CC=C(C=C2)CO)C3=CC=C(C=C3)NC(=O)C4=NC5=CC=CC=C5N=C4)CN6CCC[C@H]6CO
InChI: InChI=1S/C33H36N4O5/c1-21-30(18-37-16-4-5-26(37)20-39)41-33(42-31(21)23-10-8-22(19-38)9-11-23)24-12-14-25(15-13-24)35-32(40)29-17-34-27-6-2-3-7-28(27)36-29/h2-3,6-15,17,21,26,30-31,33,38-39H,4-5,16,18-20H2,1H3,(H,35,40)/t21-,26-,30+,31+,33+/m0/s1
SMILES: C[C@H]1[C@@H](CCCC/C=C\C[C@H](OC(=O)C[C@@H](C(C1=O)(C)C)O)/C(=C/C2=CSC(=N2)C)/C)O
InChI: InChI=1S/C25H37NO5S/c1-16(13-19-15-32-18(3)26-19)21-12-10-8-6-7-9-11-20(27)17(2)24(30)25(4,5)22(28)14-23(29)31-21/h8,10,13,15,17,20-22,27-28H,6-7,9,11-12,14H2,1-5H3/b10-8-,16-13+/t17-,20+,21-,22-/m0/s1
SMILES: COC1=CC=C(C=C1)CCC(=O)OC[C@@H]2CCC[NH+]3[C@@H]2CCCC3
InChI: InChI=1S/C20H29NO3/c1-23-18-10-7-16(8-11-18)9-12-20(22)24-15-17-5-4-14-21-13-3-2-6-19(17)21/h7-8,10-11,17,19H,2-6,9,12-15H2,1H3/p+1/t17-,19+/m0/s1
SMILES: [2H][C@@]1([C@H]([C@@H]([C@@H](CN1)O)OCC2=CC=CC=C2)OCC3=CC=CC=C3)COCC4=CC=CC=C4
InChI: InChI=1S/C27H31NO4/c29-25-16-28-24(20-30-17-21-10-4-1-5-11-21)26(31-18-22-12-6-2-7-13-22)27(25)32-19-23-14-8-3-9-15-23/h1-15,24-29H,16-20H2/t24-,25+,26+,27+/m0/s1/i24D
SMILES: C1C2=CC=CC=C2N(C1=O)[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O
InChI: InChI=1S/C14H17NO6/c16-6-9-11(18)12(19)13(20)14(21-9)15-8-4-2-1-3-7(8)5-10(15)17/h1-4,9,11-14,16,18-20H,5-6H2/t9-,11-,12+,13-,14-/m1/s1
SMILES: CC(C)(C)[Si](C1=CC=CC=C1)(C2=CC=CC=C2)O[C@@H]3[C@H](O[C@H]([C@H]3OCC=C)CO)CN=[N+]=[N-]
InChI: InChI=1S/C25H33N3O4Si/c1-5-16-30-23-22(18-29)31-21(17-27-28-26)24(23)32-33(25(2,3)4,19-12-8-6-9-13-19)20-14-10-7-11-15-20/h5-15,21-24,29H,1,16-18H2,2-4H3/t21-,22+,23-,24-/m1/s1
SMILES: CC(C)(C)C(=O)[C@]1([C@H](CC(O1)OC)O[Si](C)(C)C(C)(C)C)COC(=O)C2=CC=CC=C2
InChI: InChI=1S/C24H38O6Si/c1-22(2,3)21(26)24(16-28-20(25)17-13-11-10-12-14-17)18(15-19(27-7)29-24)30-31(8,9)23(4,5)6/h10-14,18-19H,15-16H2,1-9H3/t18-,19?,24+/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(=C4)CNS(=O)(=O)C5=CC=CC=C5)CN6CCC(CC6)N7C8=CC=CC=C8NC7=O
InChI: InChI=1S/C44H46N4O6S/c1-30-41(28-47-24-22-37(23-25-47)48-40-13-6-5-12-39(40)46-44(48)50)53-43(54-42(30)34-16-14-31(29-49)15-17-34)35-20-18-33(19-21-35)36-9-7-8-32(26-36)27-45-55(51,52)38-10-3-2-4-11-38/h2-21,26,30,37,41-43,45,49H,22-25,27-29H2,1H3,(H,46,50)/t30-,41+,42+,43+/m1/s1
SMILES: CC1=CC=C(C=C1)S(=O)(=O)OC[C@@H]2CC[C@@H]3C[C@H]2C3(C)C
InChI: InChI=1S/C17H24O3S/c1-12-4-8-15(9-5-12)21(18,19)20-11-13-6-7-14-10-16(13)17(14,2)3/h4-5,8-9,13-14,16H,6-7,10-11H2,1-3H3/t13-,14+,16+/m0/s1
SMILES: C1CN(CCN1[C@H]2CO[C@@H]([C@H]3[C@@H]2O3)OCC4=CC=CC=C4)C5=CC=CC=C5F
InChI: InChI=1S/C22H25FN2O3/c23-17-8-4-5-9-18(17)24-10-12-25(13-11-24)19-15-27-22(21-20(19)28-21)26-14-16-6-2-1-3-7-16/h1-9,19-22H,10-15H2/t19-,20+,21+,22-/m0/s1
SMILES: CC(=O)N1[C@@H]([C@@H]2C(=O)CCC=C2NC3=CC=CC=C31)C4=CC(=CC=C4)[N+](=O)[O-]
InChI: InChI=1S/C21H19N3O4/c1-13(25)23-18-10-3-2-8-16(18)22-17-9-5-11-19(26)20(17)21(23)14-6-4-7-15(12-14)24(27)28/h2-4,6-10,12,20-22H,5,11H2,1H3/t20-,21+/m0/s1
SMILES: C[C@H]1CC[C@H]([C@H](C1)OC(=O)C2=CC3=C(C=C2)C(=O)N(C3=O)C4=CC=CC=C4C)C(C)C
InChI: InChI=1S/C26H29NO4/c1-15(2)19-11-9-16(3)13-23(19)31-26(30)18-10-12-20-21(14-18)25(29)27(24(20)28)22-8-6-5-7-17(22)4/h5-8,10,12,14-16,19,23H,9,11,13H2,1-4H3/t16-,19-,23-/m0/s1
SMILES: C[C@@H]1CCCC[C@@H]1NC(=O)C[NH+](C)CC(=O)NC2=CC=C(C=C2)OC
InChI: InChI=1S/C19H29N3O3/c1-14-6-4-5-7-17(14)21-19(24)13-22(2)12-18(23)20-15-8-10-16(25-3)11-9-15/h8-11,14,17H,4-7,12-13H2,1-3H3,(H,20,23)(H,21,24)/p+1/t14-,17+/m1/s1
SMILES: C1=CC(=CC=C1C2=COC3=C(C2=O)C=CC(=C3[C@H]4[C@H]([C@@H]([C@H]([C@@H](O4)CO)O)O)O)O)O
InChI: InChI=1S/C21H20O9/c22-7-14-17(26)18(27)19(28)21(30-14)15-13(24)6-5-11-16(25)12(8-29-20(11)15)9-1-3-10(23)4-2-9/h1-6,8,14,17-19,21-24,26-28H,7H2/t14-,17-,18+,19-,21-/m0/s1
SMILES: C1=CC=C(C=C1)N2[C@H]([C@@H]3[C@@H](O2)C(=O)N(C3=O)C4=CC=C(C=C4)Cl)C5=CC=CS5
InChI: InChI=1S/C21H15ClN2O3S/c22-13-8-10-14(11-9-13)23-20(25)17-18(16-7-4-12-28-16)24(27-19(17)21(23)26)15-5-2-1-3-6-15/h1-12,17-19H/t17-,18+,19-/m1/s1
SMILES: CC1=CC=C(C=C1)S(=O)(=O)[C@@H]2C[C@@H](N([C@@H]2/C=C/OC(=O)C)C(=O)OC(C)(C)C)C=C
InChI: InChI=1S/C22H29NO6S/c1-7-17-14-20(30(26,27)18-10-8-15(2)9-11-18)19(12-13-28-16(3)24)23(17)21(25)29-22(4,5)6/h7-13,17,19-20H,1,14H2,2-6H3/b13-12+/t17-,19+,20+/m0/s1
SMILES: C1CC1CN2CC[C@]34[C@@H]5C6=C(C[C@]3([C@H]2CC7=C4C(=C(C=C7)O)O5)O)C8=CC=CC=C8N6CC9=CC=C(C=C9)NC(=O)CBr
InChI: InChI=1S/C35H34BrN3O4/c36-17-29(41)37-23-10-7-21(8-11-23)19-39-26-4-2-1-3-24(26)25-16-35(42)28-15-22-9-12-27(40)32-30(22)34(35,33(43-32)31(25)39)13-14-38(28)18-20-5-6-20/h1-4,7-12,20,28,33,40,42H,5-6,13-19H2,(H,37,41)/t28-,33+,34+,35-/m1/s1
SMILES: C1C=C[C@H]2[C@@H]1[C@@H](NC3=C2C=CC=C3C(=O)O)C4=CC=C(C=C4)Cl
InChI: InChI=1S/C19H16ClNO2/c20-12-9-7-11(8-10-12)17-14-4-1-3-13(14)15-5-2-6-16(19(22)23)18(15)21-17/h1-3,5-10,13-14,17,21H,4H2,(H,22,23)/t13-,14+,17-/m0/s1
SMILES: CC(C)(C)C(=O)OC1=C(C=C2CC[C@@H]3[C@@H](C2=C1)C4=CC=CC=C4CN3)O
InChI: InChI=1S/C22H25NO3/c1-22(2,3)21(25)26-19-11-16-13(10-18(19)24)8-9-17-20(16)15-7-5-4-6-14(15)12-23-17/h4-7,10-11,17,20,23-24H,8-9,12H2,1-3H3/t17-,20-/m1/s1
SMILES: C1=NC(=C(C(=N1)N[C@H]2[C@@H]([C@@H]([C@H](S2)CCO)O)O)[N+](=O)[O-])N
InChI: InChI=1S/C10H15N5O5S/c11-8-5(15(19)20)9(13-3-12-8)14-10-7(18)6(17)4(21-10)1-2-16/h3-4,6-7,10,16-18H,1-2H2,(H3,11,12,13,14)/t4-,6-,7-,10-/m1/s1
SMILES: CCOC(=O)C(=CN[C@@H]1[C@H]2[C@@H]([C@H]([C@@H](O1)C)O)OC(O2)(C)C)C(=O)OCC
InChI: InChI=1S/C17H27NO8/c1-6-22-15(20)10(16(21)23-7-2)8-18-14-13-12(11(19)9(3)24-14)25-17(4,5)26-13/h8-9,11-14,18-19H,6-7H2,1-5H3/t9-,11-,12+,13+,14-/m0/s1
SMILES: C[C@]1([C@H](O1)CC2=CC=CC=C2)[C@H]3[C@@H]([C@@H](CC[C@]34CO4)OC(=O)NC(=O)CCl)OC
InChI: InChI=1S/C21H26ClNO6/c1-20(15(29-20)10-13-6-4-3-5-7-13)18-17(26-2)14(8-9-21(18)12-27-21)28-19(25)23-16(24)11-22/h3-7,14-15,17-18H,8-12H2,1-2H3,(H,23,24,25)/t14-,15-,17-,18-,20+,21+/m1/s1
SMILES: C[C@@]1(CC(=O)[C@@]2([C@]3([C@H](CCC([C@@H]3[C@H]4[C@@H]([C@]2(O1)C)OC(O4)(C)C)(C)C)O)C)O)C=C
InChI: InChI=1S/C23H36O6/c1-9-20(6)12-14(25)23(26)21(7)13(24)10-11-18(2,3)16(21)15-17(22(23,8)29-20)28-19(4,5)27-15/h9,13,15-17,24,26H,1,10-12H2,2-8H3/t13-,15-,16-,17-,20-,21-,22+,23-/m0/s1
SMILES: C1OC2=C(O1)C=C(C=C2)N3C(=O)[C@H]4[C@@H](C3=O)ON=C4C5=CC=CC=C5Cl
InChI: InChI=1S/C18H11ClN2O5/c19-11-4-2-1-3-10(11)15-14-16(26-20-15)18(23)21(17(14)22)9-5-6-12-13(7-9)25-8-24-12/h1-7,14,16H,8H2/t14-,16+/m1/s1
SMILES: CC12[C@@H]3[C@H](C(C4=CC=CC=C41)C5=CC=CC=C25)C(=O)N(C3=O)NC(=O)C6=C(C=C(C=C6)Cl)Cl
InChI: InChI=1S/C26H18Cl2N2O3/c1-26-17-8-4-2-6-14(17)20(15-7-3-5-9-18(15)26)21-22(26)25(33)30(24(21)32)29-23(31)16-11-10-13(27)12-19(16)28/h2-12,20-22H,1H3,(H,29,31)/t20?,21-,22+,26?/m0/s1
SMILES: C[C@@]12CC(O[C@@H]1CO[C@H]2O[C@H]3[C@@]4(CC(O[C@@H]4CO3)(C)C)C)(C)C
InChI: InChI=1S/C18H30O5/c1-15(2)9-17(5)11(22-15)7-19-13(17)21-14-18(6)10-16(3,4)23-12(18)8-20-14/h11-14H,7-10H2,1-6H3/t11-,12-,13+,14+,17-,18-/m1/s1
SMILES: C1CC[C@H]([C@H](C1)C(=O)NC2=CC=C(C=C2)N3C=CN=C3CN4CCC(C4)O)NC(=O)C5=CC6=C(S5)C=C(C=C6)Cl
InChI: InChI=1S/C30H32ClN5O3S/c31-20-6-5-19-15-27(40-26(19)16-20)30(39)34-25-4-2-1-3-24(25)29(38)33-21-7-9-22(10-8-21)36-14-12-32-28(36)18-35-13-11-23(37)17-35/h5-10,12,14-16,23-25,37H,1-4,11,13,17-18H2,(H,33,38)(H,34,39)/t23?,24-,25+/m0/s1