EdisonScientific/glyph-datasets huggingface dataset:
SMILES: C1=CC=C2C(=C1)[C@H]([C@@H]3[C@@H](O2)NC(=O)NC3=O)C4=C(NC(=O)NC4=O)O
InChI: InChI=1S/C15H12N4O6/c20-10-8(11(21)17-14(23)16-10)7-5-3-1-2-4-6(5)25-13-9(7)12(22)18-15(24)19-13/h1-4,7,9,13H,(H2,18,19,22,24)(H3,16,17,20,21,23)/t7-,9-,13+/m0/s1
SMILES: C1CC[C@@H]2[C@@H](C1)C(=O)N(C2=O)CCC(=O)NNC(=S)NC3=CC=CC=C3F
InChI: InChI=1S/C18H21FN4O3S/c19-13-7-3-4-8-14(13)20-18(27)22-21-15(24)9-10-23-16(25)11-5-1-2-6-12(11)17(23)26/h3-4,7-8,11-12H,1-2,5-6,9-10H2,(H,21,24)(H2,20,22,27)/t11-,12-/m1/s1
SMILES: COC1=CC(=CC(=C1O)OC)C=C[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)C6=CC(=CC(=C6)C(F)(F)F)C(F)(F)F
InChI: InChI=1S/C33H25BrCl2F6N2O7/c1-50-22-7-14(8-23(51-2)25(22)45)3-6-21-18-4-5-19-24(20(18)12-30(35)28(48)43(13-34)29(49)31(21,30)36)27(47)44(26(19)46)17-10-15(32(37,38)39)9-16(11-17)33(40,41)42/h3-4,6-11,19-21,24,45H,5,12-13H2,1-2H3/t19-,20+,21-,24-,30+,31-/m0/s1
SMILES: CC1=CC=C(C=C1)NC(=O)CN2[C@@H]3[C@H](C(=O)N(C3=O)C4=CC(=C(C=C4)C)C)N=N2
InChI: InChI=1S/C21H21N5O3/c1-12-4-7-15(8-5-12)22-17(27)11-25-19-18(23-24-25)20(28)26(21(19)29)16-9-6-13(2)14(3)10-16/h4-10,18-19H,11H2,1-3H3,(H,22,27)/t18-,19-/m1/s1
SMILES: CCCCCCN1C(=O)C2=C(C3=CC4=NC(=CC5=C(C(=C([N-]5)C=C6[C@H]([C@@H](C(=N6)C(=C2[N-]3)C1=O)CCC(=O)OCCC)C)C)C(=O)C)[C@@H]([C@H]4CC)C)C.[Cd+2]
InChI: InChI=1S/C42H53N5O5.Cd/c1-9-12-13-14-17-47-41(50)37-25(7)32-20-33-27(11-3)22(4)29(43-33)21-34-36(26(8)48)24(6)31(44-34)19-30-23(5)28(15-16-35(49)52-18-10-2)39(45-30)38(42(47)51)40(37)46-32;/h19-23,27-28H,9-18H2,1-8H3,(H2,43,44,45,46,48,50,51);/q;+2/p-2/t22-,23+,27-,28+;/m1./s1
SMILES: C[C@H]1CCCC[C@@H]1NC(=O)[C@@H](C)[NH+](C)CC(=O)NC2=CC=C(C=C2)OC(F)(F)F
InChI: InChI=1S/C20H28F3N3O3/c1-13-6-4-5-7-17(13)25-19(28)14(2)26(3)12-18(27)24-15-8-10-16(11-9-15)29-20(21,22)23/h8-11,13-14,17H,4-7,12H2,1-3H3,(H,24,27)(H,25,28)/p+1/t13-,14+,17-/m0/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=CC(=NC5=O)NC(=O)C6=CC=CC=C6)OP(=O)(O)OC7=CC=C(C=C7)Cl
InChI: InChI=1S/C43H39ClN3O10P/c1-52-34-19-13-31(14-20-34)43(30-11-7-4-8-12-30,32-15-21-35(53-2)22-16-32)54-28-38-37(57-58(50,51)56-36-23-17-33(44)18-24-36)27-40(55-38)47-26-25-39(46-42(47)49)45-41(48)29-9-5-3-6-10-29/h3-26,37-38,40H,27-28H2,1-2H3,(H,50,51)(H,45,46,48,49)/t37-,38+,40+/m0/s1
SMILES: CCCCCCCCOC1C[C@H]([C@@H]([C@H](O1)COCC2=CC=CC=C2)OCC3=CC=CC=C3)OCC4=CC=CC=C4
InChI: InChI=1S/C35H46O5/c1-2-3-4-5-6-16-23-37-34-24-32(38-26-30-19-12-8-13-20-30)35(39-27-31-21-14-9-15-22-31)33(40-34)28-36-25-29-17-10-7-11-18-29/h7-15,17-22,32-35H,2-6,16,23-28H2,1H3/t32-,33-,34?,35+/m1/s1
SMILES: C1=C(C(=O)NC(=O)N1[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O)F
InChI: InChI=1S/C9H14FN2O15P3/c10-3-1-12(9(16)11-7(3)15)8-6(14)5(13)4(25-8)2-24-29(20,21)27-30(22,23)26-28(17,18)19/h1,4-6,8,13-14H,2H2,(H,20,21)(H,22,23)(H,11,15,16)(H2,17,18,19)/t4-,5-,6-,8-/m1/s1
SMILES: CC1=CC=C(C=C1)S(=O)(=O)O[C@H]2CC(O[C@@H]2COCC3=CC=CC=C3)OC
InChI: InChI=1S/C20H24O6S/c1-15-8-10-17(11-9-15)27(21,22)26-18-12-20(23-2)25-19(18)14-24-13-16-6-4-3-5-7-16/h3-11,18-20H,12-14H2,1-2H3/t18-,19+,20?/m0/s1
SMILES: CCN(CC)S(=O)(=O)C1=CC=C(C=C1)C2=NN=C(O2)SCC(=O)N[C@@H]3CCCC[C@@H]3C
InChI: InChI=1S/C21H30N4O4S2/c1-4-25(5-2)31(27,28)17-12-10-16(11-13-17)20-23-24-21(29-20)30-14-19(26)22-18-9-7-6-8-15(18)3/h10-13,15,18H,4-9,14H2,1-3H3,(H,22,26)/t15-,18+/m0/s1
SMILES: C[C@H]1C[C@H]2[C@@H]3CC[C@@H]([C@]3(CC[C@@H]2[C@@]4([C@@H]1C[C@H](CC4)O)C)C)O
InChI: InChI=1S/C20H34O2/c1-12-10-14-15-4-5-18(22)20(15,3)9-7-16(14)19(2)8-6-13(21)11-17(12)19/h12-18,21-22H,4-11H2,1-3H3/t12-,13-,14-,15-,16-,17+,18-,19+,20-/m0/s1
SMILES: C1=C(C2=C(N1[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)C(=O)NN=C2N)Cl
InChI: InChI=1S/C11H13ClN4O5/c12-3-1-16(6-5(3)9(13)14-15-10(6)20)11-8(19)7(18)4(2-17)21-11/h1,4,7-8,11,17-19H,2H2,(H2,13,14)(H,15,20)/t4-,7-,8-,11-/m1/s1
SMILES: C[C@@H]1CCN(C[C@@H]1N(C)/C(=C/2\C=CN=C2N)/C)C(=O)C3CCN(CC3)C(=O)C
InChI: InChI=1S/C21H33N5O2/c1-14-6-10-26(21(28)17-7-11-25(12-8-17)16(3)27)13-19(14)24(4)15(2)18-5-9-23-20(18)22/h5,9,14,17,19H,6-8,10-13H2,1-4H3,(H2,22,23)/b18-15+/t14-,19+/m1/s1
SMILES: CN1C[C@@H]2[C@@H]3[C@H]4[C@@H]1CC[C@H]4CC(=O)N3C5=CC=CC=C25
InChI: InChI=1S/C17H20N2O/c1-18-9-12-11-4-2-3-5-13(11)19-15(20)8-10-6-7-14(18)16(10)17(12)19/h2-5,10,12,14,16-17H,6-9H2,1H3/t10-,12-,14-,16+,17+/m0/s1
SMILES: CCCO[C@@H]1[C@H](O[C@@H](C[C@]1(C)OC)O[C@H]2[C@@H](O[C@@H]([C@H]([C@@H]2N(C)C)O)O[C@H]3[C@H](C[C@H]([C@H](/C=C/C=C/C[C@H](OC(=O)C[C@H]([C@@H]3OC)O)C)O)C)CC=O)C)C
InChI: InChI=1S/C39H67NO13/c1-11-19-48-37-26(5)50-31(22-39(37,6)47-10)52-34-25(4)51-38(33(45)32(34)40(7)8)53-35-27(17-18-41)20-23(2)28(42)16-14-12-13-15-24(3)49-30(44)21-29(43)36(35)46-9/h12-14,16,18,23-29,31-38,42-43,45H,11,15,17,19-22H2,1-10H3/b13-12+,16-14+/t23-,24-,25+,26-,27+,28+,29-,31-,32+,33+,34+,35+,36+,37-,38-,39+/m1/s1
SMILES: CC1C=CC([C@@]2([C@@H]1C(=O)C3[C@H]4C[C@@H](C3C2=O)C=C4)C(=O)OC)C
InChI: InChI=1S/C19H22O4/c1-9-4-5-10(2)19(18(22)23-3)15(9)16(20)13-11-6-7-12(8-11)14(13)17(19)21/h4-7,9-15H,8H2,1-3H3/t9?,10?,11-,12+,13?,14?,15+,19+/m1/s1
SMILES: CCC1=C(N(C(=O)C(=N1)C2=C(N=C(C=C2)OC)C)CC)N[C@H]3[C@H](CC4=CC=CC=C34)OC(=O)C
InChI: InChI=1S/C26H30N4O4/c1-6-20-25(29-23-19-11-9-8-10-17(19)14-21(23)34-16(4)31)30(7-2)26(32)24(28-20)18-12-13-22(33-5)27-15(18)3/h8-13,21,23,29H,6-7,14H2,1-5H3/t21-,23+/m0/s1
SMILES: CCCCCCCCCCCCCCC(CCCCCCCCCCCCCC)(CO[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)OS(=O)(=O)O)O)CO[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)OS(=O)(=O)O)O
InChI: InChI=1S/C43H84O18S2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-43(28-26-24-22-20-18-16-14-12-10-8-6-4-2,31-56-41-37(48)39(60-62(50,51)52)35(46)33(29-44)58-41)32-57-42-38(49)40(61-63(53,54)55)36(47)34(30-45)59-42/h33-42,44-49H,3-32H2,1-2H3,(H,50,51,52)(H,53,54,55)/t33-,34-,35+,36+,37-,38-,39+,40+,41-,42-/m1/s1
SMILES: C1CCCC(CC1)N2C(=O)[C@@H]3[C@@H]([NH2+][C@]4([C@@H]3C2=O)C5=CC=CC=C5NC4=O)CC6=CC=C(C=C6)O
InChI: InChI=1S/C27H29N3O4/c31-18-13-11-16(12-14-18)15-21-22-23(25(33)30(24(22)32)17-7-3-1-2-4-8-17)27(29-21)19-9-5-6-10-20(19)28-26(27)34/h5-6,9-14,17,21-23,29,31H,1-4,7-8,15H2,(H,28,34)/p+1/t21-,22+,23-,27-/m0/s1
SMILES: CSC[C@@H]1[C@@H]([C@@H]([C@@H](N1)C2=CNC3=C2NC(=O)NC3=O)O)O
InChI: InChI=1S/C12H16N4O4S/c1-21-3-5-9(17)10(18)7(14-5)4-2-13-8-6(4)15-12(20)16-11(8)19/h2,5,7,9-10,13-14,17-18H,3H2,1H3,(H2,15,16,19,20)/t5-,7+,9+,10-/m1/s1
SMILES: C[C@@H]([C@@H]1[C@H]2CC(=CCN2C(=O)O1)OS(=O)(=O)C(F)(F)F)I
InChI: InChI=1S/C10H11F3INO5S/c1-5(14)8-7-4-6(2-3-15(7)9(16)19-8)20-21(17,18)10(11,12)13/h2,5,7-8H,3-4H2,1H3/t5-,7+,8+/m0/s1
SMILES: C[C@@H]1CC[C@@](C2=CC([C@H]([C@@H]12)OC(=O)C)(C)C)(CC(=O)OC(C)(C)C)O
InChI: InChI=1S/C20H32O5/c1-12-8-9-20(23,11-15(22)25-18(3,4)5)14-10-19(6,7)17(16(12)14)24-13(2)21/h10,12,16-17,23H,8-9,11H2,1-7H3/t12-,16+,17+,20+/m1/s1
SMILES: CC(C)O[C@@H]1[C@@H](C(=C[C@H](O1)CO[Si](C)(C)C(C)(C)C)C#C[Si](C)(C)C)OC(=C)C
InChI: InChI=1S/C23H42O4Si2/c1-17(2)25-21-19(13-14-28(8,9)10)15-20(27-22(21)26-18(3)4)16-24-29(11,12)23(5,6)7/h15,18,20-22H,1,16H2,2-12H3/t20-,21+,22-/m0/s1
SMILES: CC(C)(C)[Si](C)(C)OC[C@@H]1C[C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)OC(=O)/C=C/C4=CC=CC=C4
InChI: InChI=1S/C25H33N5O4Si/c1-25(2,3)35(4,5)32-14-18-13-19(34-20(31)12-11-17-9-7-6-8-10-17)24(33-18)30-16-29-21-22(26)27-15-28-23(21)30/h6-12,15-16,18-19,24H,13-14H2,1-5H3,(H2,26,27,28)/b12-11+/t18-,19+,24+/m0/s1
SMILES: C[C@@H](C(=O)OCC(=O)NC1CCCC1)N2C(=O)[C@@H]3CCCC[C@H]3C2=O
InChI: InChI=1S/C18H26N2O5/c1-11(18(24)25-10-15(21)19-12-6-2-3-7-12)20-16(22)13-8-4-5-9-14(13)17(20)23/h11-14H,2-10H2,1H3,(H,19,21)/t11-,13+,14+/m0/s1
SMILES: CCOC(=O)[C@@H]1[C@H]([C@@H]2CCCN2C(=O)[C@H]1Cl)[Se]C3=CC=CC=C3
InChI: InChI=1S/C17H20ClNO3Se/c1-2-22-17(21)13-14(18)16(20)19-10-6-9-12(19)15(13)23-11-7-4-3-5-8-11/h3-5,7-8,12-15H,2,6,9-10H2,1H3/t12-,13-,14-,15-/m0/s1
SMILES: CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@H](S1)O)OC(=O)C)OC(=O)C)OC(=O)C
InChI: InChI=1S/C14H20O9S/c1-6(15)20-5-10-11(21-7(2)16)12(22-8(3)17)13(14(19)24-10)23-9(4)18/h10-14,19H,5H2,1-4H3/t10-,11-,12+,13-,14+/m1/s1
SMILES: C[C@@H](C(=O)OCC(=O)NC1CC1)N2C(=O)[C@H]3CC=CC[C@@H]3C2=O
InChI: InChI=1S/C16H20N2O5/c1-9(16(22)23-8-13(19)17-10-6-7-10)18-14(20)11-4-2-3-5-12(11)15(18)21/h2-3,9-12H,4-8H2,1H3,(H,17,19)/t9-,11-,12-/m0/s1
SMILES: C[C@H](CCCC(C)(C)O[Si](C)(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3C2=CC=C4[C@@]3(CC[C@@H](C4)O[Si](C)(C)C(C)(C)C)C)C
InChI: InChI=1S/C36H66O2Si2/c1-26(15-14-22-34(5,6)38-39(9,10)11)30-18-19-31-29-17-16-27-25-28(37-40(12,13)33(2,3)4)20-23-35(27,7)32(29)21-24-36(30,31)8/h16-17,26,28,30-32H,14-15,18-25H2,1-13H3/t26-,28+,30-,31+,32+,35+,36-/m1/s1
SMILES: COC1([C@]2([C@@H]3COC[C@@H]3[C@@]1(C(=O)C2=O)Br)Br)OC
InChI: InChI=1S/C11H12Br2O5/c1-16-11(17-2)9(12)5-3-18-4-6(5)10(11,13)8(15)7(9)14/h5-6H,3-4H2,1-2H3/t5-,6+,9-,10+
SMILES: C[C@@H]1[C@H]2[C@H](CC3=C1C=CO3)[C@]4(CC=C[C@]([C@@]4([C@@H]([C@@H]2OC(=O)C5=CC=CC=C5)OC(=O)C6=CC=CC=C6)O)(C)C(=O)O)C
InChI: InChI=1S/C34H34O8/c1-20-23-15-18-40-25(23)19-24-26(20)27(41-29(35)21-11-6-4-7-12-21)28(42-30(36)22-13-8-5-9-14-22)34(39)32(24,2)16-10-17-33(34,3)31(37)38/h4-15,17-18,20,24,26-28,39H,16,19H2,1-3H3,(H,37,38)/t20-,24-,26-,27+,28+,32+,33+,34-/m0/s1
SMILES: CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)N3C(=O)[C@@H](NC3(C)C)C4=CC=C(C=C4)O)C(=O)OCOC)C
InChI: InChI=1S/C21H27N3O6S/c1-20(2)15(19(28)30-10-29-5)23-17(27)14(18(23)31-20)24-16(26)13(22-21(24,3)4)11-6-8-12(25)9-7-11/h6-9,13-15,18,22,25H,10H2,1-5H3/t13-,14+,15-,18+/m0/s1
SMILES: CCN(CC1=CC=CC=C1)C(=O)COC(=O)[C@@H]2C[C@@H]3C[C@@H]2C=C3
InChI: InChI=1S/C19H23NO3/c1-2-20(12-14-6-4-3-5-7-14)18(21)13-23-19(22)17-11-15-8-9-16(17)10-15/h3-9,15-17H,2,10-13H2,1H3/t15-,16-,17+/m0/s1
SMILES: C[C@@]12CC[C@@H](CC1=CC[C@@H]3[C@@H]2CC[C@@]4([C@@H]3CC(=CC5=CC(=CC=C5)F)C4=O)C)O
InChI: InChI=1S/C26H31FO2/c1-25-10-8-20(28)15-18(25)6-7-21-22(25)9-11-26(2)23(21)14-17(24(26)29)12-16-4-3-5-19(27)13-16/h3-6,12-13,20-23,28H,7-11,14-15H2,1-2H3/t20-,21+,22-,23+,25+,26+/m0/s1
SMILES: C[C@H]1[C@@H]2C[C@@H]3[C@@]45COC([C@@H]4[C@H](C(=O)O3)OC(=O)C=C(C)C)([C@H]([C@@H]([C@@H]5[C@]2(C=C(C1=O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C)O)O)C(=O)O
InChI: InChI=1S/C31H40O16/c1-10(2)5-16(33)47-22-24-30-9-43-31(24,28(41)42)25(39)21(38)23(30)29(4)7-13(17(34)11(3)12(29)6-15(30)46-26(22)40)44-27-20(37)19(36)18(35)14(8-32)45-27/h5,7,11-12,14-15,18-25,27,32,35-39H,6,8-9H2,1-4H3,(H,41,42)/t11-,12-,14+,15+,18+,19-,20+,21+,22+,23+,24+,25-,27+,29-,30+,31?/m0/s1
SMILES: CCSC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N[C@@H]4CCOC4)O)O
InChI: InChI=1S/C16H23N5O4S/c1-2-26-6-10-12(22)13(23)16(25-10)21-8-19-11-14(17-7-18-15(11)21)20-9-3-4-24-5-9/h7-10,12-13,16,22-23H,2-6H2,1H3,(H,17,18,20)/t9-,10-,12-,13-,16-/m1/s1
SMILES: C[C@@H]1CN(CC[C@H]1N(C2=NC=CN=C2)C(=O)C3=CC=CO3)CCC4=CC=CC=C4
InChI: InChI=1S/C23H26N4O2/c1-18-17-26(13-9-19-6-3-2-4-7-19)14-10-20(18)27(22-16-24-11-12-25-22)23(28)21-8-5-15-29-21/h2-8,11-12,15-16,18,20H,9-10,13-14,17H2,1H3/t18-,20-/m1/s1
SMILES: C[C@@H]1[C@H]([C@H]2[C@@H](CO[C@H](O2)C3=CC=CC=C3)O[C@H]1[C@@H](C(=O)C)OCC4=CC=CC=C4)O[Si](C)(C)C(C)(C)C
InChI: InChI=1S/C30H42O6Si/c1-20-25(27(21(2)31)32-18-22-14-10-8-11-15-22)34-24-19-33-29(23-16-12-9-13-17-23)35-28(24)26(20)36-37(6,7)30(3,4)5/h8-17,20,24-29H,18-19H2,1-7H3/t20-,24+,25+,26+,27+,28+,29+/m0/s1
SMILES: C[C@@H]1CC[C@]23CC[C@]4([C@@]5(CCC6[C@@](C5C=C[C@@]4(C2[C@H]1C)OC3=O)(CC[C@@H](C6(C)C)O)C)C)C
InChI: InChI=1S/C30H46O3/c1-18-8-14-29-17-16-28(7)27(6)13-9-20-25(3,4)22(31)11-12-26(20,5)21(27)10-15-30(28,33-24(29)32)23(29)19(18)2/h10,15,18-23,31H,8-9,11-14,16-17H2,1-7H3/t18-,19+,20?,21?,22+,23?,26+,27-,28+,29+,30+/m1/s1
SMILES: CC1=CC=C(C=C1)S(=O)(=O)N[C@H](/C=N/OCC[C@@H]2C=C[C@@H]([C@H](O2)COC(=O)C)OC(=O)C)[C@H](C)/C=C/CC(=O)OC
InChI: InChI=1S/C28H38N2O10S/c1-19-9-12-24(13-10-19)41(34,35)30-25(20(2)7-6-8-28(33)36-5)17-29-38-16-15-23-11-14-26(39-22(4)32)27(40-23)18-37-21(3)31/h6-7,9-14,17,20,23,25-27,30H,8,15-16,18H2,1-5H3/b7-6+,29-17+/t20-,23+,25-,26+,27-/m1/s1
SMILES: C1=CC=C(C=C1)[C@@H]2[C@@H](OC(=O)[C@@H]3N2[C@H]([C@]4([C@H]3C(=O)O)C5=C(C=CC(=C5)C#CCNC(=O)N)NC4=O)C6=CC=CC=C6OCCO)C7=CC=CC=C7
InChI: InChI=1S/C39H34N4O8/c40-38(49)41-19-9-10-23-17-18-28-27(22-23)39(37(48)42-28)30(35(45)46)32-36(47)51-33(25-13-5-2-6-14-25)31(24-11-3-1-4-12-24)43(32)34(39)26-15-7-8-16-29(26)50-21-20-44/h1-8,11-18,22,30-34,44H,19-21H2,(H,42,48)(H,45,46)(H3,40,41,49)/t30-,31-,32-,33+,34+,39-/m1/s1
SMILES: C[C@H]1[C@H](C/C=C/C=C/C=C/[C@@H](CC(=O)NC2=CC(=CC(=C2OC)CC/C=C(\[C@@H]1O[Si](C)(C)C(C)(C)C)/C)OC)OC)OC(=O)[C@@H](C)NC(=O)C3CCCCC3
InChI: InChI=1S/C44H68N2O8Si/c1-30-21-20-24-34-27-36(51-8)28-37(41(34)52-9)46-39(47)29-35(50-7)25-18-13-12-14-19-26-38(31(2)40(30)54-55(10,11)44(4,5)6)53-43(49)32(3)45-42(48)33-22-16-15-17-23-33/h12-14,18-19,21,25,27-28,31-33,35,38,40H,15-17,20,22-24,26,29H2,1-11H3,(H,45,48)(H,46,47)/b13-12+,19-14+,25-18+,30-21-/t31-,32+,35-,38-,40-/m0/s1
SMILES: CC1=CC=C(C=C1)C(=O)[C@@H]2[C@@H](NN3C(=NN=C3S2)C(F)(F)F)C4=CC=C(C=C4)Cl
InChI: InChI=1S/C19H14ClF3N4OS/c1-10-2-4-12(5-3-10)15(28)16-14(11-6-8-13(20)9-7-11)26-27-17(19(21,22)23)24-25-18(27)29-16/h2-9,14,16,26H,1H3/t14-,16-/m0/s1
SMILES: C[C@]1(CCCC[C@H]1C2=CC=C(C=C2)O)NC(=O)CN3CCN(CC3)C4=CC=CC=C4
InChI: InChI=1S/C25H33N3O2/c1-25(14-6-5-9-23(25)20-10-12-22(29)13-11-20)26-24(30)19-27-15-17-28(18-16-27)21-7-3-2-4-8-21/h2-4,7-8,10-13,23,29H,5-6,9,14-19H2,1H3,(H,26,30)/t23-,25+/m0/s1
SMILES: COC1=C(C(=CC(=C1)[C@@H]2[C@H](CCC(=O)N2)[N+](=O)[O-])Br)OC
InChI: InChI=1S/C13H15BrN2O5/c1-20-10-6-7(5-8(14)13(10)21-2)12-9(16(18)19)3-4-11(17)15-12/h5-6,9,12H,3-4H2,1-2H3,(H,15,17)/t9-,12+/m0/s1
SMILES: C[C@H]1CCC[C@H]([C@@H]1C)NC(=O)CSC2=CC=CC=[N+]2[O-]
InChI: InChI=1S/C15H22N2O2S/c1-11-6-5-7-13(12(11)2)16-14(18)10-20-15-8-3-4-9-17(15)19/h3-4,8-9,11-13H,5-7,10H2,1-2H3,(H,16,18)/t11-,12+,13+/m0/s1
SMILES: C1[C@H](C[C@@H]([C@H]1COCC2=CC=CC=C2)OCC3=CC=CC=C3)N=[N+]=[N-]
InChI: InChI=1S/C20H23N3O2/c21-23-22-19-11-18(15-24-13-16-7-3-1-4-8-16)20(12-19)25-14-17-9-5-2-6-10-17/h1-10,18-20H,11-15H2/t18-,19-,20+/m1/s1
SMILES: CCCSC1=NC(=C2C(=N1)N(N=N2)[C@H]3CN(C[C@@H]3O)C(=O)OC(C)(C)C)N[C@@H]4C[C@H]4C5=CC=CC=C5
InChI: InChI=1S/C25H33N7O3S/c1-5-11-36-23-27-21(26-17-12-16(17)15-9-7-6-8-10-15)20-22(28-23)32(30-29-20)18-13-31(14-19(18)33)24(34)35-25(2,3)4/h6-10,16-19,33H,5,11-14H2,1-4H3,(H,26,27,28)/t16-,17+,18-,19-/m0/s1
SMILES: CCCCCC(=O)/C(=C/[C@H]1[C@@H](C[C@H]2[C@@H]1C/C(=C/COC)/C2)OC3CCCCO3)/Br
InChI: InChI=1S/C24H37BrO4/c1-3-4-5-8-22(26)21(25)16-20-19-14-17(10-12-27-2)13-18(19)15-23(20)29-24-9-6-7-11-28-24/h10,16,18-20,23-24H,3-9,11-15H2,1-2H3/b17-10+,21-16-/t18-,19-,20+,23+,24?/m0/s1
SMILES: C[C@H](C1=CC=CC=C1)NC(=O)N2C3=C(C=C(C=C3)C#CCCO)[C@]4(C2=O)[C@@H]([C@H]5C(=O)O[C@@H]([C@@H](N5[C@@H]4C6=CC(=CC=C6)OCCO)C7=CC=CC=C7)C8=CC=CC=C8)C(=O)NC9=NC1=CC=CC=C1S9
InChI: InChI=1S/C55H47N5O8S/c1-34(36-17-5-2-6-18-36)56-54(66)59-43-28-27-35(16-13-14-29-61)32-41(43)55(52(59)65)45(50(63)58-53-57-42-25-11-12-26-44(42)69-53)47-51(64)68-48(38-21-9-4-10-22-38)46(37-19-7-3-8-20-37)60(47)49(55)39-23-15-24-40(33-39)67-31-30-62/h2-12,15,17-28,32-34,45-49,61-62H,14,29-31H2,1H3,(H,56,66)(H,57,58,63)/t34-,45+,46+,47+,48-,49-,55+/m1/s1
SMILES: CC(=O)C1=NO[C@H]2[C@@H]1C(=O)N(C2=O)N(C)C3=C(C=C(C=N3)C(F)(F)F)Cl
InChI: InChI=1S/C14H10ClF3N4O4/c1-5(23)9-8-10(26-20-9)13(25)22(12(8)24)21(2)11-7(15)3-6(4-19-11)14(16,17)18/h3-4,8,10H,1-2H3/t8-,10+/m1/s1
SMILES: CCCN([C@H]1CC(=NOC)C2=C[C@@H]([C@H]([C@H]3[C@@H]2[C@@]1(OC4=C3C=C(C=C4)OC5=CC(=C(C=C5)C)C)OCC=C)CCCCO)CCCCO)C(=O)OCC(C)(C)C
InChI: InChI=1S/C45H64N2O8/c1-9-21-47(43(50)52-29-44(5,6)7)40-28-38(46-51-8)36-26-32(15-11-13-22-48)35(16-12-14-23-49)41-37-27-34(54-33-18-17-30(3)31(4)25-33)19-20-39(37)55-45(40,42(36)41)53-24-10-2/h10,17-20,25-27,32,35,40-42,48-49H,2,9,11-16,21-24,28-29H2,1,3-8H3/t32-,35+,40-,41+,42+,45+/m0/s1
SMILES: C1C=C2[C@@H](CN1)[C@@H](C(C(=N)C2(C#N)C#N)C#N)C3=C(C=CC(=C3)Br)F
InChI: InChI=1S/C18H13BrFN5/c19-10-1-2-15(20)11(5-10)16-12(6-21)17(24)18(8-22,9-23)14-3-4-25-7-13(14)16/h1-3,5,12-13,16,24-25H,4,7H2/t12?,13-,16-/m1/s1
SMILES: C[C@H](C/C=C/C(C)(C)OO)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C[C@H](C4=CC(=O)CC[C@]34C)O)C
InChI: InChI=1S/C27H42O4/c1-17(7-6-12-25(2,3)31-30)20-8-9-21-19-16-24(29)23-15-18(28)10-13-27(23,5)22(19)11-14-26(20,21)4/h6,12,15,17,19-22,24,29-30H,7-11,13-14,16H2,1-5H3/b12-6+/t17-,19+,20-,21+,22+,24-,26-,27-/m1/s1
SMILES: CC(C)C[C@H]1C(=O)N[C@H](C(=O)N[C@H]2CC3=C(NC4=C3C=CC(=C4)[C@H]([C@@H](C(=O)N1)N)C(C)C)N5C=C(C[C@H](NC(=O)CNC(=O)[C@@H](NC2=O)CCCN=C(N)N)C(=O)O)N=C5)C(C)C
InChI: InChI=1S/C42H61N13O8/c1-19(2)12-28-38(59)54-34(21(5)6)40(61)53-29-15-25-24-10-9-22(32(20(3)4)33(43)39(60)52-28)13-27(24)50-35(25)55-17-23(48-18-55)14-30(41(62)63)49-31(56)16-47-36(57)26(51-37(29)58)8-7-11-46-42(44)45/h9-10,13,17-21,26,28-30,32-34,50H,7-8,11-12,14-16,43H2,1-6H3,(H,47,57)(H,49,56)(H,51,58)(H,52,60)(H,53,61)(H,54,59)(H,62,63)(H4,44,45,46)/t26-,28-,29-,30-,32+,33-,34-/m0/s1
SMILES: C=CCN1[C@@H]2CS(=O)(=O)C[C@@H]2SC1=NC(=O)CC3=C(C=CC=C3Cl)F
InChI: InChI=1S/C16H16ClFN2O3S2/c1-2-6-20-13-8-25(22,23)9-14(13)24-16(20)19-15(21)7-10-11(17)4-3-5-12(10)18/h2-5,13-14H,1,6-9H2/t13-,14+/m1/s1
SMILES: CC1=C(C=C(C=C1)N2C(=O)[C@H]3[C@H](N(O[C@H]3C2=O)C4=CC=CC=C4)C5=CC=C(C=C5)Cl)C
InChI: InChI=1S/C25H21ClN2O3/c1-15-8-13-20(14-16(15)2)27-24(29)21-22(17-9-11-18(26)12-10-17)28(31-23(21)25(27)30)19-6-4-3-5-7-19/h3-14,21-23H,1-2H3/t21-,22+,23+/m0/s1
SMILES: CN1C2CC(CC1[C@@H]3[C@@H]2O3)OC(=O)[C@H](CO)C4=CC=CC=C4.O.O.O.Br
InChI: InChI=1S/C17H21NO4.BrH.3H2O/c1-18-13-7-11(8-14(18)16-15(13)22-16)21-17(20)12(9-19)10-5-3-2-4-6-10;;;;/h2-6,11-16,19H,7-9H2,1H3;1H;3*1H2/t11?,12-,13?,14?,15-,16-;;;;/m1..../s1
SMILES: C[C@]12CC[C@]3([C@H]([C@@H]1CC=C2C4=NC=[O+]C4)CCC5=CC(=O)CC[C@@]53C)O.C(=O)[O-]
InChI: InChI=1S/C22H28NO3.CH2O2/c1-20-9-10-22(25)17(4-3-14-11-15(24)7-8-21(14,22)2)16(20)5-6-18(20)19-12-26-13-23-19;2-1-3/h6,11,13,16-17,25H,3-5,7-10,12H2,1-2H3;1H,(H,2,3)/q+1;/p-1/t16-,17-,20-,21-,22+;/m0./s1
SMILES: C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@H]([C@]34CCC(=O)OC4)C(=C)C)C
InChI: InChI=1S/C29H48O2/c1-19(2)8-7-9-21(5)24-12-13-25-22-10-11-23(20(3)4)29(17-15-27(30)31-18-29)26(22)14-16-28(24,25)6/h19,21-26H,3,7-18H2,1-2,4-6H3/t21-,22+,23+,24-,25+,26+,28-,29-/m1/s1
SMILES: C[C@H](C#N)OC(=O)[C@H]1CCCC[C@@H]1C2=NC3=CC=CC=C3S2
InChI: InChI=1S/C17H18N2O2S/c1-11(10-18)21-17(20)13-7-3-2-6-12(13)16-19-14-8-4-5-9-15(14)22-16/h4-5,8-9,11-13H,2-3,6-7H2,1H3/t11-,12+,13+/m1/s1
SMILES: CC1=CC=C(C=C1)[C@@H]([C@@H]2[C@H]3CC[C@](C3(C)C)(N(C2=O)OCC4=CC=CC=C4)C)O
InChI: InChI=1S/C25H31NO3/c1-17-10-12-19(13-11-17)22(27)21-20-14-15-25(4,24(20,2)3)26(23(21)28)29-16-18-8-6-5-7-9-18/h5-13,20-22,27H,14-16H2,1-4H3/t20-,21+,22+,25-/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)N[C@@H](CC4=CC=CC=C4)C(=O)OC)CN(C)C[C@H](C5=CC(=CC=C5)O)O
InChI: InChI=1S/C40H47N3O8/c1-26-36(24-43(2)23-35(46)32-10-7-11-33(45)21-32)50-39(51-37(26)30-16-14-29(25-44)15-17-30)31-18-12-28(13-19-31)22-41-40(48)42-34(38(47)49-3)20-27-8-5-4-6-9-27/h4-19,21,26,34-37,39,44-46H,20,22-25H2,1-3H3,(H2,41,42,48)/t26-,34+,35-,36+,37+,39+/m1/s1
SMILES: CC1=CC2=C(C=C1)N([C@@H]3[C@@H]2CN(CC3)C)S(=O)(=O)C4=CC5=C(CCC5)C=C4
InChI: InChI=1S/C22H26N2O2S/c1-15-6-9-21-19(12-15)20-14-23(2)11-10-22(20)24(21)27(25,26)18-8-7-16-4-3-5-17(16)13-18/h6-9,12-13,20,22H,3-5,10-11,14H2,1-2H3/t20-,22+/m1/s1
SMILES: C[C@@H]1C[C@H]1C(=O)N2CCN(CC2)S(=O)(=O)C3=CC(=C(C=C3)Br)C
InChI: InChI=1S/C16H21BrN2O3S/c1-11-10-14(11)16(20)18-5-7-19(8-6-18)23(21,22)13-3-4-15(17)12(2)9-13/h3-4,9,11,14H,5-8,10H2,1-2H3/t11-,14-/m1/s1
SMILES: C[C@H]([C@@H]1[C@H](N(C1=O)C(=P(C2=CC=CC=C2)(C3=CC=CC=C3)C4=CC=CC=C4)C(=O)OCC5=CC=C(C=C5)OC)[C@H](COC(=O)C)[C@H]6CO6)O[Si](C)(C)C(C)(C)C
InChI: InChI=1S/C45H54NO8PSi/c1-31(54-56(7,8)45(3,4)5)40-41(38(39-30-52-39)29-51-32(2)47)46(42(40)48)43(44(49)53-28-33-24-26-34(50-6)27-25-33)55(35-18-12-9-13-19-35,36-20-14-10-15-21-36)37-22-16-11-17-23-37/h9-27,31,38-41H,28-30H2,1-8H3/t31-,38-,39-,40-,41-/m1/s1
SMILES: COC1=CC(=CC(=C1OC)OC)C(=O)NN2[C@@H]([C@@H](C2=O)Cl)C3=CC=CC=C3
InChI: InChI=1S/C19H19ClN2O5/c1-25-13-9-12(10-14(26-2)17(13)27-3)18(23)21-22-16(15(20)19(22)24)11-7-5-4-6-8-11/h4-10,15-16H,1-3H3,(H,21,23)/t15-,16+/m0/s1
SMILES: CC[C@@H]1C(/C=C(/C=C/C(=N\OCCCCOC2=CC3=C(C=C2)N=CC=C3)/[C@@H](C[C@@H]([C@@H](C([C@@H](CC(=O)O1)O)C)O[C@@H]4[C@H]([C@@H]([C@H]([C@@H](O4)C)O)N(C)C)O)CCN5CC(CC(C5)C)C)C)\C)CO
InChI: InChI=1S/C51H80N4O10/c1-10-45-40(31-56)25-32(2)15-17-42(53-62-23-12-11-22-61-41-16-18-43-38(27-41)14-13-20-52-43)35(5)26-39(19-21-55-29-33(3)24-34(4)30-55)50(36(6)44(57)28-46(58)64-45)65-51-49(60)47(54(8)9)48(59)37(7)63-51/h13-18,20,25,27,33-37,39-40,44-45,47-51,56-57,59-60H,10-12,19,21-24,26,28-31H2,1-9H3/b17-15+,32-25+,53-42+/t33?,34?,35-,36?,37+,39+,40?,44-,45-,47-,48+,49+,50-,51-/m1/s1
SMILES: CN1CC[C@]23[C@@H]4C(=CC=C2[C@H]1CC5=C3C(=C(C=C5)O)O4)OC
InChI: InChI=1S/C18H19NO3/c1-19-8-7-18-11-4-6-14(21-2)17(18)22-16-13(20)5-3-10(15(16)18)9-12(11)19/h3-6,12,17,20H,7-9H2,1-2H3/t12-,17+,18+/m1/s1
SMILES: C[C@]12CCCC(=C)[C@@H]1C[C@H]3[C@@H](C2)OC(=O)[C@@H]3CNCCC4=CC=C(C=C4)F
InChI: InChI=1S/C23H30FNO2/c1-15-4-3-10-23(2)13-21-18(12-20(15)23)19(22(26)27-21)14-25-11-9-16-5-7-17(24)8-6-16/h5-8,18-21,25H,1,3-4,9-14H2,2H3/t18-,19-,20+,21-,23-/m1/s1
SMILES: COC1=CC=CC=C1N2CCN(CC2)C(=O)[C@H]3C[NH+]4CC[C@@H]3C[C@@H]4CN5C=C(N=N5)CSC6=CC=CC=C6
InChI: InChI=1S/C29H36N6O2S/c1-37-28-10-6-5-9-27(28)32-13-15-33(16-14-32)29(36)26-20-34-12-11-22(26)17-24(34)19-35-18-23(30-31-35)21-38-25-7-3-2-4-8-25/h2-10,18,22,24,26H,11-17,19-21H2,1H3/p+1/t22-,24-,26+/m1/s1
SMILES: CC1=CC=C(C=C1)S(=O)(=O)N2C=C(C3=CC=CC=C32)/C=C/C(=O)N4[C@H]5C[C@@H]6CC[C@]5(C6(C)C)CS4(=O)=O
InChI: InChI=1S/C28H30N2O5S2/c1-19-8-11-22(12-9-19)37(34,35)29-17-20(23-6-4-5-7-24(23)29)10-13-26(31)30-25-16-21-14-15-28(25,27(21,2)3)18-36(30,32)33/h4-13,17,21,25H,14-16,18H2,1-3H3/b13-10+/t21-,25-,28-/m0/s1
SMILES: C[C@@]12[C@@H](C3=CC=CC=C3O[C@@]1(C2(Cl)Cl)C4=CC=CC=C4)C5=CC=CC=C5
InChI: InChI=1S/C23H18Cl2O/c1-21-20(16-10-4-2-5-11-16)18-14-8-9-15-19(18)26-22(21,23(21,24)25)17-12-6-3-7-13-17/h2-15,20H,1H3/t20-,21-,22+/m1/s1
SMILES: CC(C)CC[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4[C@@]3(CC[C@@H](C4)O[C@@H]5[C@@H]([C@H]([C@@H]([C@H](O5)COCC6=CC=CC=C6)OCC7=CC=CC=C7)OCC8=CC=CC=C8)OCC9=CC=CC=C9)C)C
InChI: InChI=1S/C58H76O6/c1-41(2)25-26-46-28-30-50-49-29-27-47-35-48(31-33-58(47,4)51(49)32-34-57(46,50)3)63-56-55(62-39-45-23-15-8-16-24-45)54(61-38-44-21-13-7-14-22-44)53(60-37-43-19-11-6-12-20-43)52(64-56)40-59-36-42-17-9-5-10-18-42/h5-24,41,46-56H,25-40H2,1-4H3/t46-,47?,48-,49-,50-,51-,52+,53+,54-,55+,56-,57+,58-/m0/s1
SMILES: CC1=C(C(=O)[C@@]([C@H](C1=NS(=O)(=O)C2=CC=CC=C2)Cl)(C)Cl)Cl
InChI: InChI=1S/C14H12Cl3NO3S/c1-8-10(15)13(19)14(2,17)12(16)11(8)18-22(20,21)9-6-4-3-5-7-9/h3-7,12H,1-2H3/t12-,14-/m0/s1
SMILES: C[C@H]1[C@H](O[C@H](O[C@H]1C2=CC=C(C=C2)CO)C3=CC=CC(=C3)C4=CC=CC(=C4)CNC(=O)C5=NC6=CC=CC=C6N=C5)CN(C)C[C@H](C7=CC(=CC=C7)O)O
InChI: InChI=1S/C44H44N4O6/c1-28-41(26-48(2)25-40(51)34-11-7-13-36(50)22-34)53-44(54-42(28)31-18-16-29(27-49)17-19-31)35-12-6-10-33(21-35)32-9-5-8-30(20-32)23-46-43(52)39-24-45-37-14-3-4-15-38(37)47-39/h3-22,24,28,40-42,44,49-51H,23,25-27H2,1-2H3,(H,46,52)/t28-,40+,41+,42+,44+/m0/s1
SMILES: C[C@@H]1[C@H]([C@@H](C[C@@H](O1)OC)O)OC(=O)C2=CC=CC=C2
InChI: InChI=1S/C14H18O5/c1-9-13(11(15)8-12(17-2)18-9)19-14(16)10-6-4-3-5-7-10/h3-7,9,11-13,15H,8H2,1-2H3/t9-,11-,12-,13-/m1/s1
SMILES: CCOC(=O)CCCC/C=C(\C1=CC=C(C=C1)OCCOC2=CC=CC=C2[C@H]3OC[C@H]([C@H](O3)C4=CC=CC=C4O)C/C=C\CCC(=O)OCC)/C5=CN=CC=C5
InChI: InChI=1S/C46H53NO9/c1-3-51-43(49)23-9-5-7-16-36-33-55-46(56-45(36)39-19-11-13-21-41(39)48)40-20-12-14-22-42(40)54-31-30-53-37-27-25-34(26-28-37)38(35-17-15-29-47-32-35)18-8-6-10-24-44(50)52-4-2/h5,7,11-15,17-22,25-29,32,36,45-46,48H,3-4,6,8-10,16,23-24,30-31,33H2,1-2H3/b7-5-,38-18+/t36-,45+,46+/m1/s1
SMILES: CC(=O)O.CC(=O)O.CC(=O)O.C1[C@@H]([C@H](C[C@@H]([C@H]1N)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CN)O)O)O)O)N
InChI: InChI=1S/C12H25N3O6.3C2H4O2/c13-3-8-9(17)10(18)11(19)12(21-8)20-7-2-6(16)4(14)1-5(7)15;3*1-2(3)4/h4-12,16-19H,1-3,13-15H2;3*1H3,(H,3,4)/t4-,5-,6-,7-,8+,9+,10-,11+,12-;;;/m0.../s1
SMILES: C[C@H]1CCC[C@]2([C@]13[C@H](O3)[C@H]4[C@@H](C2)OC(=O)[C@@H]4CNCCC5=CC=C(C=C5)F)C
InChI: InChI=1S/C23H30FNO3/c1-14-4-3-10-22(2)12-18-19(20-23(14,22)28-20)17(21(26)27-18)13-25-11-9-15-5-7-16(24)8-6-15/h5-8,14,17-20,25H,3-4,9-13H2,1-2H3/t14-,17+,18+,19+,20+,22+,23+/m0/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)OCC=C)CCCCO)CCCCO)OCC=C)N(C)C(=O)OCCC=C
InChI: InChI=1S/C40H58N2O8/c1-8-11-24-47-38(45)42(7)35-27-33(41-50-39(4,5)6)31-25-28(16-12-14-20-43)30(17-13-15-21-44)36-32-26-29(46-22-9-2)18-19-34(32)49-40(35,37(31)36)48-23-10-3/h8-10,18-19,25-26,28,30,35-37,43-44H,1-3,11-17,20-24,27H2,4-7H3/t28-,30+,35-,36+,37+,40+/m0/s1