EdisonScientific/glyph-datasets huggingface dataset:
SMILES: CC(=O)O[C@H]([C@H]1C[C@@H]2CCN1C[C@@H]2C#CC3=CC=CC=C3N)C4=C5C=C(C=CC5=NC=C4)OC
InChI: InChI=1S/C28H29N3O3/c1-18(32)34-28(23-11-13-30-26-10-9-22(33-2)16-24(23)26)27-15-20-12-14-31(27)17-21(20)8-7-19-5-3-4-6-25(19)29/h3-6,9-11,13,16,20-21,27-28H,12,14-15,17,29H2,1-2H3/t20-,21-,27+,28-/m0/s1
SMILES: C=C1[C@@H]([C@H](O[C@H]1N2C=CC(=NC2=O)NC(=O)CC[C@H](C(=O)O)NC(=O)[C@H](CC3=CC4=CC=CC=C4C=C3)N)CO)O
InChI: InChI=1S/C28H31N5O8/c1-15-24(36)21(14-34)41-26(15)33-11-10-22(32-28(33)40)31-23(35)9-8-20(27(38)39)30-25(37)19(29)13-16-6-7-17-4-2-3-5-18(17)12-16/h2-7,10-12,19-21,24,26,34,36H,1,8-9,13-14,29H2,(H,30,37)(H,38,39)(H,31,32,35,40)/t19-,20+,21+,24-,26+/m0/s1
SMILES: C1CC12[C@@H]3C=C[C@H]2[C@H]4[C@H]3C(=O)N(C4=O)/N=C\C5=CC6=C(C=C5[N+](=O)[O-])OCO6
InChI: InChI=1S/C19H15N3O6/c23-17-15-10-1-2-11(19(10)3-4-19)16(15)18(24)21(17)20-7-9-5-13-14(28-8-27-13)6-12(9)22(25)26/h1-2,5-7,10-11,15-16H,3-4,8H2/b20-7-/t10-,11+,15-,16-/m0/s1
SMILES: CCCCCC1(O[C@@H]2C=C(C[C@H]([C@@H]2O1)OC(=O)C3=CC=CC(=C3)C=CC(=O)OCC(F)(F)F)C(=O)NCCC(=O)NCCO)CCCCC
InChI: InChI=1S/C35H47F3N2O9/c1-3-5-7-15-34(16-8-6-4-2)48-28-22-26(32(44)40-17-14-29(42)39-18-19-41)21-27(31(28)49-34)47-33(45)25-11-9-10-24(20-25)12-13-30(43)46-23-35(36,37)38/h9-13,20,22,27-28,31,41H,3-8,14-19,21,23H2,1-2H3,(H,39,42)(H,40,44)/t27-,28-,31+/m1/s1
SMILES: C[C@@H]1[C@@H]2[C@H](C(=O)N2C(=C1SCC3=[N+](C=NN3C)C)C(=O)O)[C@@H](C)O
InChI: InChI=1S/C15H20N4O4S/c1-7-11-10(8(2)20)14(21)19(11)12(15(22)23)13(7)24-5-9-17(3)6-16-18(9)4/h6-8,10-11,20H,5H2,1-4H3/p+1/t7-,8-,10-,11-/m1/s1
SMILES: COC1=CC=C(C=C1)COC(=O)C2=C(CS[C@H]3N2C(=O)[C@H]3NC(=O)CSC)SC4=C(C=C(C=C4)CSC(=[NH2+])N)CSC(=[NH2+])N.[Cl-].[Cl-]
InChI: InChI=1S/C28H32N6O5S5.2ClH/c1-38-18-6-3-15(4-7-18)10-39-26(37)23-20(13-41-25-22(24(36)34(23)25)33-21(35)14-40-2)44-19-8-5-16(11-42-27(29)30)9-17(19)12-43-28(31)32;;/h3-9,22,25H,10-14H2,1-2H3,(H3,29,30)(H3,31,32)(H,33,35);2*1H/t22-,25-;;/m1../s1
SMILES: COC(=O)[C@]1(C[C@H]([C@H]([C@H](O1)COCC2=CC=CC=C2)OCC3=CC=CC=C3)OCC4=CC=CC=C4)OC
InChI: InChI=1S/C30H34O7/c1-32-29(31)30(33-2)18-26(35-20-24-14-8-4-9-15-24)28(36-21-25-16-10-5-11-17-25)27(37-30)22-34-19-23-12-6-3-7-13-23/h3-17,26-28H,18-22H2,1-2H3/t26-,27-,28-,30-/m1/s1
SMILES: CC1(O[C@H]([C@@H](O1)C(C[N+](=O)[O-])O)C2=CC=CC=C2)C
InChI: InChI=1S/C13H17NO5/c1-13(2)18-11(9-6-4-3-5-7-9)12(19-13)10(15)8-14(16)17/h3-7,10-12,15H,8H2,1-2H3/t10?,11-,12-/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)C)CN(C)CCC5=CC=CC=N5
InChI: InChI=1S/C36H41N3O4/c1-25-34(23-39(3)19-17-33-12-4-5-18-37-33)42-36(43-35(25)29-15-13-27(24-40)14-16-29)32-11-7-10-31(21-32)30-9-6-8-28(20-30)22-38-26(2)41/h4-16,18,20-21,25,34-36,40H,17,19,22-24H2,1-3H3,(H,38,41)/t25-,34+,35+,36+/m1/s1
SMILES: CC1=CN(C(=O)NC1=O)[C@H]2C[C@H]([C@@H](O2)C3=NNN=N3)O
InChI: InChI=1S/C10H12N6O4/c1-4-3-16(10(19)11-9(4)18)6-2-5(17)7(20-6)8-12-14-15-13-8/h3,5-7,17H,2H2,1H3,(H,11,18,19)(H,12,13,14,15)/t5-,6-,7-/m1/s1
SMILES: CCCCCCC[C@@H](CC=C)C(=O)N1[C@@H]([C@@H](OC1=O)C2=CC=CC=C2)C
InChI: InChI=1S/C22H31NO3/c1-4-6-7-8-10-16-19(13-5-2)21(24)23-17(3)20(26-22(23)25)18-14-11-9-12-15-18/h5,9,11-12,14-15,17,19-20H,2,4,6-8,10,13,16H2,1,3H3/t17-,19-,20-/m1/s1
SMILES: C[C@]12CC[C@@H]3[C@]4(CCC(C[C@]45C=C[C@@]3([C@@H]1CC[C@]2(CN6CCCN7C6=NCCC7)O)C(=C5)C(=O)C8=CC(=C(C=C8)F)F)O)C
InChI: InChI=1S/C36H45F2N3O3/c1-32-10-7-24(42)20-34(32)13-14-36(25(21-34)30(43)23-5-6-26(37)27(38)19-23)28(32)8-11-33(2)29(36)9-12-35(33,44)22-41-18-4-17-40-16-3-15-39-31(40)41/h5-6,13-14,19,21,24,28-29,42,44H,3-4,7-12,15-18,20,22H2,1-2H3/t24?,28-,29-,32-,33+,34+,35-,36-/m1/s1
SMILES: CCC(CC)O[C@H]1[C@H]([C@H](C[C@H]([C@H]1O)C(=O)OCC)C(=O)O)O
InChI: InChI=1S/C15H26O7/c1-4-8(5-2)22-13-11(16)9(14(18)19)7-10(12(13)17)15(20)21-6-3/h8-13,16-17H,4-7H2,1-3H3,(H,18,19)/t9-,10+,11-,12+,13-/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)CNC(=O)C4=CN=CC=C4)CN5CCN(CC5)C6=NC=CC=N6
InChI: InChI=1S/C34H38N6O4/c1-24-30(22-39-16-18-40(19-17-39)34-36-14-3-15-37-34)43-33(44-31(24)27-9-7-26(23-41)8-10-27)28-11-5-25(6-12-28)20-38-32(42)29-4-2-13-35-21-29/h2-15,21,24,30-31,33,41H,16-20,22-23H2,1H3,(H,38,42)/t24-,30+,31+,33+/m0/s1
SMILES: CC1=C(C=C(C=C1)NC(=O)COC(=O)CN2C(=O)[C@@H]3CC=CC[C@@H]3C2=O)Cl
InChI: InChI=1S/C19H19ClN2O5/c1-11-6-7-12(8-15(11)20)21-16(23)10-27-17(24)9-22-18(25)13-4-2-3-5-14(13)19(22)26/h2-3,6-8,13-14H,4-5,9-10H2,1H3,(H,21,23)/t13-,14+
SMILES: CC1=CC=C(C=C1)NN2C(=O)[C@@H]3C[C@H]4[C@@H]5[C@H](CC=C4[C@@H]([C@@]3(C2=O)C6=CC=CC=C6)C7=CC(=C(C(=C7)OC)O)OC)C(=O)NC5=O
InChI: InChI=1S/C35H33N3O7/c1-18-9-11-21(12-10-18)37-38-33(42)25-17-24-22(13-14-23-28(24)32(41)36-31(23)40)29(19-15-26(44-2)30(39)27(16-19)45-3)35(25,34(38)43)20-7-5-4-6-8-20/h4-13,15-16,23-25,28-29,37,39H,14,17H2,1-3H3,(H,36,40,41)/t23-,24+,25-,28-,29-,35+/m0/s1
SMILES: CC(C)(C)OC(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)OC)CCOC2O
InChI: InChI=1S/C14H23NO6/c1-14(2,3)21-13(18)15-7-9-8(5-6-20-11(9)16)10(15)12(17)19-4/h8-11,16H,5-7H2,1-4H3/t8-,9-,10-,11?/m0/s1
SMILES: CC[Si](CC)(CC)O[C@H]1C=C([C@H]([C@H]([C@H]1O[Si](CC)(CC)CC)O[Si](CC)(CC)CC)OC)C(=O)OC
InChI: InChI=1S/C27H56O6Si3/c1-12-34(13-2,14-3)31-23-21-22(27(28)30-11)24(29-10)26(33-36(18-7,19-8)20-9)25(23)32-35(15-4,16-5)17-6/h21,23-26H,12-20H2,1-11H3/t23-,24+,25-,26+/m0/s1
SMILES: CCC(C)(C)C[C@@H](C(=O)N[C@H]1[C@@H](OCC1=O)C)NC(=O)C2=COC=C2
InChI: InChI=1S/C18H26N2O5/c1-5-18(3,4)8-13(19-16(22)12-6-7-24-9-12)17(23)20-15-11(2)25-10-14(15)21/h6-7,9,11,13,15H,5,8,10H2,1-4H3,(H,19,22)(H,20,23)/t11-,13-,15-/m0/s1
SMILES: C[C@@H]1[C@@H]([NH2+][C@@H](C[C@]1(C#CC2=CC=CC=C2)O)C3=CC=C(C=C3)C)C4=CC=C(C=C4)C
InChI: InChI=1S/C28H29NO/c1-20-9-13-24(14-10-20)26-19-28(30,18-17-23-7-5-4-6-8-23)22(3)27(29-26)25-15-11-21(2)12-16-25/h4-16,22,26-27,29-30H,19H2,1-3H3/p+1/t22-,26+,27-,28+/m1/s1
SMILES: CC1=CC[C@@H]([C@@H]2[C@H]1C[C@@H]([C@@]3(C=C[C@@](O3)([C@@H](C2)OC(=O)C(C)(C)C)O)C)OC(=O)C)C(C)C
InChI: InChI=1S/C26H40O6/c1-15(2)18-10-9-16(3)19-13-21(30-17(4)27)25(8)11-12-26(29,32-25)22(14-20(18)19)31-23(28)24(5,6)7/h9,11-12,15,18-22,29H,10,13-14H2,1-8H3/t18-,19+,20-,21+,22-,25+,26-/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)CCCCCNC(=O)C)CN(C)CCC4=CC=CC=N4
InChI: InChI=1S/C35H46N4O5/c1-25-32(23-39(3)21-18-30-11-6-8-20-37-30)43-35(44-34(25)28-16-14-27(24-40)15-17-28)29-10-9-12-31(22-29)38-33(42)13-5-4-7-19-36-26(2)41/h6,8-12,14-17,20,22,25,32,34-35,40H,4-5,7,13,18-19,21,23-24H2,1-3H3,(H,36,41)(H,38,42)/t25-,32+,34+,35+/m1/s1
SMILES: CC(=O)O[C@H]1/C=C\CC[C@@H]2[C@H]([C@H]1OC2=O)OC(=O)C
InChI: InChI=1S/C13H16O6/c1-7(14)17-10-6-4-3-5-9-11(18-8(2)15)12(10)19-13(9)16/h4,6,9-12H,3,5H2,1-2H3/b6-4-/t9-,10+,11-,12+/m1/s1
SMILES: CN1C(=O)[C@H]2CC=C3[C@H]([C@H]2C1=O)C[C@H]4C(=O)N(C(=O)[C@]4([C@H]3C=CC5=CC(=C(C(=C5)OC)O)OC)C6=CC=C(C=C6)Cl)NC7=C(C=C(C=N7)C(F)(F)F)Cl
InChI: InChI=1S/C37H31Cl2F3N4O7/c1-45-32(48)22-10-9-21-23(29(22)34(45)50)15-25-33(49)46(44-31-26(39)14-19(16-43-31)37(40,41)42)35(51)36(25,18-5-7-20(38)8-6-18)24(21)11-4-17-12-27(52-2)30(47)28(13-17)53-3/h4-9,11-14,16,22-25,29,47H,10,15H2,1-3H3,(H,43,44)/t22-,23+,24-,25-,29-,36-/m0/s1
SMILES: COC1=CC=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)O
InChI: InChI=1S/C24H20N2O5/c1-30-19-13-9-16(10-14-19)25-23(28)20-21(15-7-11-18(27)12-8-15)26(31-22(20)24(25)29)17-5-3-2-4-6-17/h2-14,20-22,27H,1H3/t20-,21+,22+/m0/s1
SMILES: C[C@@H]1CC([C@@]2(C=C[C@@H]([C@H](O2)[C@@H](C)CC[C@@H](C3=CC(=CC=C3)OCC4=CC=CC=C4)OC)C)[C@@H](C1=O)C(=O)O[C@@H]5CC(=O)OC5)(C)C
InChI: InChI=1S/C38H48O8/c1-24(15-16-31(42-6)28-13-10-14-29(19-28)43-22-27-11-8-7-9-12-27)35-25(2)17-18-38(46-35)33(34(40)26(3)21-37(38,4)5)36(41)45-30-20-32(39)44-23-30/h7-14,17-19,24-26,30-31,33,35H,15-16,20-23H2,1-6H3/t24-,25-,26+,30+,31-,33-,35+,38+/m0/s1
SMILES: CC[C@@H]1[C@@]2([C@H]3[C@H](C(=N[C@@H](CN3C(=O)O2)C)[C@@H](C[C@@]([C@@H]([C@H](C(=O)[C@H](C(=O)O1)C)C)O[C@H]4[C@@H]([C@H](C[C@H](O4)C)N(C)C)O)(C)OC)C)C)C
InChI: InChI=1S/C34H57N3O9/c1-13-24-34(9)28-20(5)25(35-18(3)16-37(28)32(41)46-34)17(2)15-33(8,42-12)29(21(6)26(38)22(7)30(40)44-24)45-31-27(39)23(36(10)11)14-19(4)43-31/h17-24,27-29,31,39H,13-16H2,1-12H3/t17-,18-,19-,20+,21+,22-,23+,24-,27-,28-,29-,31+,33-,34-/m1/s1
SMILES: C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@@H]3[C@@H]2CC=C4[C@@]3(CC[C@@H](C4)OC(=O)OC5=CC=CC(=C5)[N+](=O)[O-])C)C
InChI: InChI=1S/C34H49NO5/c1-22(2)8-6-9-23(3)29-14-15-30-28-13-12-24-20-27(16-18-33(24,4)31(28)17-19-34(29,30)5)40-32(36)39-26-11-7-10-25(21-26)35(37)38/h7,10-12,21-23,27-31H,6,8-9,13-20H2,1-5H3/t23-,27+,28-,29-,30+,31-,33+,34-/m1/s1
SMILES: CC(C)(C)C(=O)O[C@@H]1C=CO[C@@H]([C@H]1OC(=O)C(C)(C)C)CO[Si](C2=CC=CC=C2)(C3=CC=CC=C3)C(C)(C)C
InChI: InChI=1S/C32H44O6Si/c1-30(2,3)28(33)37-25-20-21-35-26(27(25)38-29(34)31(4,5)6)22-36-39(32(7,8)9,23-16-12-10-13-17-23)24-18-14-11-15-19-24/h10-21,25-27H,22H2,1-9H3/t25-,26-,27+/m1/s1
SMILES: C1COCCN1S(=O)(=O)C2=CC=C(C=C2)[C@@H]3[C@@H]4CC=C[C@@H]4C5=C(N3)C=CC(=C5)I
InChI: InChI=1S/C22H23IN2O3S/c23-16-6-9-21-20(14-16)18-2-1-3-19(18)22(24-21)15-4-7-17(8-5-15)29(26,27)25-10-12-28-13-11-25/h1-2,4-9,14,18-19,22,24H,3,10-13H2/t18-,19+,22+/m0/s1
SMILES: C[C@@H]1CCC[C@H]([C@@H]1C)NC(=O)[C@@H](C)OC(=O)C2=C(C=CC(=C2)S(=O)(=O)N)Cl
InChI: InChI=1S/C18H25ClN2O5S/c1-10-5-4-6-16(11(10)2)21-17(22)12(3)26-18(23)14-9-13(27(20,24)25)7-8-15(14)19/h7-12,16H,4-6H2,1-3H3,(H,21,22)(H2,20,24,25)/t10-,11-,12-,16-/m1/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)N)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)OCCO)O)O)N
InChI: InChI=1S/C20H40N4O12/c21-4-8-12(28)14(30)10(24)19(33-8)35-16-7(23)3-6(22)11(27)18(16)36-20-15(31)17(32-2-1-25)13(29)9(5-26)34-20/h6-20,25-31H,1-5,21-24H2/t6-,7+,8-,9-,10-,11+,12-,13-,14-,15-,16-,17+,18-,19-,20+/m1/s1
SMILES: CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)CNC(=O)OC(C)(C)C)O
InChI: InChI=1S/C15H23N3O6/c1-8-7-18(13(21)17-12(8)20)11-5-9(19)10(23-11)6-16-14(22)24-15(2,3)4/h7,9-11,19H,5-6H2,1-4H3,(H,16,22)(H,17,20,21)/t9-,10+,11+/m0/s1
SMILES: CC1=CC=C(C=C1)S(=O)(=O)N[C@H]2[C@H](C3=CC=CC4=C3C2=CC=C4)SC5=NC6=CC=CC=C6O5
InChI: InChI=1S/C26H20N2O3S2/c1-16-12-14-18(15-13-16)33(29,30)28-24-19-8-4-6-17-7-5-9-20(23(17)19)25(24)32-26-27-21-10-2-3-11-22(21)31-26/h2-15,24-25,28H,1H3/t24-,25+/m1/s1
SMILES: CC(C)(C)O[C@@H]1C[C@@H](OC(=O)CCCC[C@@H]1I)COCC2=CC=CC=C2
InChI: InChI=1S/C21H31IO4/c1-21(2,3)26-19-13-17(15-24-14-16-9-5-4-6-10-16)25-20(23)12-8-7-11-18(19)22/h4-6,9-10,17-19H,7-8,11-15H2,1-3H3/t17-,18+,19-/m1/s1
SMILES: C[C@]12CC[C@H]3[C@H]([C@@H]1CC(=CC4=CC=C(C=C4)[N+](=O)[O-])C2=O)CCC5=C3C=CC(=C5)O
InChI: InChI=1S/C25H25NO4/c1-25-11-10-21-20-9-7-19(27)13-16(20)4-8-22(21)23(25)14-17(24(25)28)12-15-2-5-18(6-3-15)26(29)30/h2-3,5-7,9,12-13,21-23,27H,4,8,10-11,14H2,1H3/t21-,22-,23+,25+/m1/s1
SMILES: CC(C)C[C@@H](C(=O)OC)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H]2[C@H]([C@@H]([C@@H](O2)CNC(=O)[C@H](CC3=CC=C(C=C3)O)N)O)O
InChI: InChI=1S/C31H42N4O9/c1-17(2)13-23(31(42)43-3)35-29(40)22(15-18-7-5-4-6-8-18)34-30(41)27-26(38)25(37)24(44-27)16-33-28(39)21(32)14-19-9-11-20(36)12-10-19/h4-12,17,21-27,36-38H,13-16,32H2,1-3H3,(H,33,39)(H,34,41)(H,35,40)/t21-,22-,23-,24-,25+,26-,27+/m0/s1
SMILES: CCO[C@H]1[C@H]([C@H](C=C(O1)C(=O)N2CCN(CC2)CC3=CC4=C(C=C3)OCO4)C5=CC=CC6=C5CC7=CC=CC=C76)CCOCCOCCO
InChI: InChI=1S/C39H46N2O8/c1-2-46-39-32(12-18-44-20-21-45-19-17-42)34(31-9-5-8-30-29-7-4-3-6-28(29)23-33(30)31)24-37(49-39)38(43)41-15-13-40(14-16-41)25-27-10-11-35-36(22-27)48-26-47-35/h3-11,22,24,32,34,39,42H,2,12-21,23,25-26H2,1H3/t32-,34+,39+/m0/s1
SMILES: C[C@]12[C@H]3[C@@H]4[C@@H](O1)SC5C4[C@H]6[C@@H]3[C@](O2)(O[C@@H]6S5)C
InChI: InChI=1S/C12H14O3S2/c1-11-6-4-3-5-7(6)12(2,15-11)14-9(5)17-10(3)16-8(4)13-11/h3-10H,1-2H3/t3?,4-,5+,6-,7-,8+,9-,10?,11-,12-/m0/s1
SMILES: CCN(CC)CCCC(C)N[C@@H]1[C@H]([C@@H](N(C2=CC=CC=C12)C(=O)C3=CC=C(C=C3)C)C)O
InChI: InChI=1S/C27H39N3O2/c1-6-29(7-2)18-10-11-20(4)28-25-23-12-8-9-13-24(23)30(21(5)26(25)31)27(32)22-16-14-19(3)15-17-22/h8-9,12-17,20-21,25-26,28,31H,6-7,10-11,18H2,1-5H3/t20?,21-,25-,26-/m0/s1
SMILES: CCOC(=O)C1=C(O[C@H]2[C@H]([C@@](C1=O)([C@@H]3CCCC[C@@]34[C@@H]2OC(O4)(C)C)C)C)C(=O)SCC
InChI: InChI=1S/C24H34O7S/c1-7-28-20(26)15-17(21(27)32-8-2)29-16-13(3)23(6,18(15)25)14-11-9-10-12-24(14)19(16)30-22(4,5)31-24/h13-14,16,19H,7-12H2,1-6H3/t13-,14+,16+,19-,23-,24+/m1/s1
SMILES: CC1([C@@H]([C@H](CC2=C1C=C(C=C2)O)SCCC(=O)NC(CC3=CC=C(C=C3)O)C(=O)N)[NH3+])C.[Cl-]
InChI: InChI=1S/C24H31N3O4S.ClH/c1-24(2)18-13-17(29)8-5-15(18)12-20(22(24)25)32-10-9-21(30)27-19(23(26)31)11-14-3-6-16(28)7-4-14;/h3-8,13,19-20,22,28-29H,9-12,25H2,1-2H3,(H2,26,31)(H,27,30);1H/t19?,20-,22+;/m0./s1
SMILES: CC1=CC=C(C=C1)C2=CSC(=N2)NC(=O)CN3C(=O)[C@@H]4CCCC[C@H]4C3=O
InChI: InChI=1S/C20H21N3O3S/c1-12-6-8-13(9-7-12)16-11-27-20(21-16)22-17(24)10-23-18(25)14-4-2-3-5-15(14)19(23)26/h6-9,11,14-15H,2-5,10H2,1H3,(H,21,22,24)/t14-,15-/m1/s1
SMILES: C[C@H]1C[C@@H]1C2=CC=C(O2)/C=C/3\C(=O)OC(=N3)C4=CC=CC=C4OC
InChI: InChI=1S/C19H17NO4/c1-11-9-14(11)17-8-7-12(23-17)10-15-19(21)24-18(20-15)13-5-3-4-6-16(13)22-2/h3-8,10-11,14H,9H2,1-2H3/b15-10+/t11-,14-/m0/s1
SMILES: C[C@@H]1CCC[C@@H]([C@H]1C)NC(=O)COC(=O)CC2=CC(=C(C(=C2)OC)OC)OC
InChI: InChI=1S/C21H31NO6/c1-13-7-6-8-16(14(13)2)22-19(23)12-28-20(24)11-15-9-17(25-3)21(27-5)18(10-15)26-4/h9-10,13-14,16H,6-8,11-12H2,1-5H3,(H,22,23)/t13-,14+,16+/m1/s1
SMILES: CC1(O[C@@H]2[C@H]3[C@H](C4=CC(=O)NC(=O)N4[C@@H]([C@@H]2O1)O3)O)C
InChI: InChI=1S/C12H14N2O6/c1-12(2)19-8-7-6(16)4-3-5(15)13-11(17)14(4)10(18-7)9(8)20-12/h3,6-10,16H,1-2H3,(H,13,15,17)/t6-,7+,8+,9+,10+/m0/s1
SMILES: CC1=C(C(=O)OC2=CC(=C(C=C12)Cl)OCC(=O)N3CC[C@]4(CCCC[C@@H]4C3)O)CC5=CC=CC=C5
InChI: InChI=1S/C28H30ClNO5/c1-18-21-14-23(29)25(15-24(21)35-27(32)22(18)13-19-7-3-2-4-8-19)34-17-26(31)30-12-11-28(33)10-6-5-9-20(28)16-30/h2-4,7-8,14-15,20,33H,5-6,9-13,16-17H2,1H3/t20-,28+/m1/s1
SMILES: CCS[C@@H]1[C@@H](C[C@H]([C@H](O1)C)OC(=O)C)OC(=O)C
InChI: InChI=1S/C12H20O5S/c1-5-18-12-11(17-9(4)14)6-10(7(2)15-12)16-8(3)13/h7,10-12H,5-6H2,1-4H3/t7-,10-,11-,12-/m1/s1
SMILES: CC(=CCC[C@@]1([C@H](CC[C@](O1)(C)[C@@H]2CC[C@H](O2)[C@]3(CC[C@H](O3)[C@@](C)(CC[C@@H]4C(OC(O4)(C)C)(C)C)O)C)O)C)C
InChI: InChI=1S/C33H58O7/c1-22(2)12-11-18-31(8)23(34)15-20-33(10,40-31)27-14-13-26(36-27)32(9)21-17-25(38-32)30(7,35)19-16-24-28(3,4)39-29(5,6)37-24/h12,23-27,34-35H,11,13-21H2,1-10H3/t23-,24+,25-,26-,27-,30+,31+,32+,33+/m0/s1
SMILES: CC1(O[C@@H]2[C@@H]([C@H](O[C@@H]2O1)/C=C\C(=O)OC)O[Si](C)(C)C(C)(C)C)C
InChI: InChI=1S/C17H30O6Si/c1-16(2,3)24(7,8)23-13-11(9-10-12(18)19-6)20-15-14(13)21-17(4,5)22-15/h9-11,13-15H,1-8H3/b10-9-/t11-,13-,14-,15-/m1/s1
SMILES: C1=CC=C(C=C1)CCNC2=NC(=C3C(=N2)N(C=N3)C4[C@@H]([C@@H]([C@H](O4)CO)O)O)C(F)(F)F
InChI: InChI=1S/C19H20F3N5O4/c20-19(21,22)15-12-16(26-18(25-15)23-7-6-10-4-2-1-3-5-10)27(9-24-12)17-14(30)13(29)11(8-28)31-17/h1-5,9,11,13-14,17,28-30H,6-8H2,(H,23,25,26)/t11-,13-,14-,17?/m1/s1
SMILES: CC(=O)O[C@H]1[C@H]([C@@H]2[C@]([C@H](CCC2(C)C)OC(=O)CN3CCCC3)([C@@]4([C@@]1(O[C@@](CC4=O)(C)C=C)C)O)C)O
InChI: InChI=1S/C28H43NO8/c1-8-25(5)15-18(31)28(34)26(6)19(36-20(32)16-29-13-9-10-14-29)11-12-24(3,4)22(26)21(33)23(35-17(2)30)27(28,7)37-25/h8,19,21-23,33-34H,1,9-16H2,2-7H3/t19-,21-,22-,23-,25-,26-,27+,28-/m0/s1
SMILES: C1CCC(CC1)[C@H]2[C@H]3CCC[NH+]3CC[NH+]2CC4=CC5=CC=CC=C5C=C4
InChI: InChI=1S/C24H32N2/c1-2-8-21(9-3-1)24-23-11-6-14-25(23)15-16-26(24)18-19-12-13-20-7-4-5-10-22(20)17-19/h4-5,7,10,12-13,17,21,23-24H,1-3,6,8-9,11,14-16,18H2/p+2/t23-,24+/m1/s1
SMILES: C[C@H]1CN(CC[C@@]1(C)C2=CC(=CC=C2)O)CCC(=O)N[C@@H](CC3=CC=CC=C3)C(=O)O
InChI: InChI=1S/C25H32N2O4/c1-18-17-27(14-12-25(18,2)20-9-6-10-21(28)16-20)13-11-23(29)26-22(24(30)31)15-19-7-4-3-5-8-19/h3-10,16,18,22,28H,11-15,17H2,1-2H3,(H,26,29)(H,30,31)/t18-,22-,25+/m0/s1
SMILES: CCOC(=O)C1=C([NH+]=C(C(=C1)C(=O)OC)C)N2CCC(CC2)[NH2+][C@H]3CCCC[C@H]3O
InChI: InChI=1S/C22H33N3O5/c1-4-30-22(28)17-13-16(21(27)29-3)14(2)23-20(17)25-11-9-15(10-12-25)24-18-7-5-6-8-19(18)26/h13,15,18-19,24,26H,4-12H2,1-3H3/p+2/t18-,19+/m0/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)C(=O)NS(=O)(=O)C3(CC3)CC4=CC=CC=C4)OC5=CC(=NC6=C5C=CC(=C6)OC)C7=CC=CC=C7)NC(=O)C8CCOCC8
InChI: InChI=1S/C49H57N5O9S/c1-6-34-29-49(34,46(58)53-64(59,60)48(21-22-48)28-31-13-9-7-10-14-31)52-44(56)40-26-36(30-54(40)45(57)42(47(2,3)4)51-43(55)33-19-23-62-24-20-33)63-41-27-38(32-15-11-8-12-16-32)50-39-25-35(61-5)17-18-37(39)41/h6-18,25,27,33-34,36,40,42H,1,19-24,26,28-30H2,2-5H3,(H,51,55)(H,52,56)(H,53,58)/t34-,36+,40-,42+,49-/m0/s1
SMILES: CCCCCCCCCCCC(=O)O[C@@]12C[C@H]([C@]34C=C([C@@H]([C@]3([C@@H](C(=C[C@@H]([C@@H]1C2(C)C)C4=O)COC(=O)C(C)(C)C)O)O)O)C)C
InChI: InChI=1S/C37H58O8/c1-9-10-11-12-13-14-15-16-17-18-27(38)45-36-21-24(3)35-20-23(2)29(39)37(35,43)30(40)25(22-44-32(42)33(4,5)6)19-26(31(35)41)28(36)34(36,7)8/h19-20,24,26,28-30,39-40,43H,9-18,21-22H2,1-8H3/t24-,26+,28-,29+,30-,35+,36+,37-/m1/s1
SMILES: C[C@@H]1[C@@H](N(C(=O)N1C)C(=O)[C@@H](CCC(=O)OC(C)(C)C)N=C(C2=CC=CC=C2)C3=CC=CC=C3)C4=CC=CC=C4
InChI: InChI=1S/C33H37N3O4/c1-23-30(26-19-13-8-14-20-26)36(32(39)35(23)5)31(38)27(21-22-28(37)40-33(2,3)4)34-29(24-15-9-6-10-16-24)25-17-11-7-12-18-25/h6-20,23,27,30H,21-22H2,1-5H3/t23-,27-,30-/m1/s1
SMILES: C[C@]12[C@H](C3C4=CC=CC=C4C1C5=CC=CC=C35)C(=O)N(C2=O)C6=CC=C(C=C6)C(=O)N7CCCCC7
InChI: InChI=1S/C31H28N2O3/c1-31-26-23-11-5-3-9-21(23)25(22-10-4-6-12-24(22)26)27(31)29(35)33(30(31)36)20-15-13-19(14-16-20)28(34)32-17-7-2-8-18-32/h3-6,9-16,25-27H,2,7-8,17-18H2,1H3/t25?,26?,27-,31-/m1/s1
SMILES: C[C@H](CCC(=O)O)[C@@H]1CC[C@@H]2[C@@]1(C(=O)C=C3[C@@H]2CC[C@@H]4[C@@]3(CC[C@H](C4)O)C)C
InChI: InChI=1S/C24H36O4/c1-14(4-9-22(27)28)18-7-8-19-17-6-5-15-12-16(25)10-11-23(15,2)20(17)13-21(26)24(18,19)3/h13-19,25H,4-12H2,1-3H3,(H,27,28)/t14-,15+,16-,17-,18+,19+,23+,24-/m1/s1
SMILES: CCCCCCCCCCCCCCCCCCN(C1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)NC(=O)C)C(=O)CCCCCCC/C=C\CCCCCCCC
InChI: InChI=1S/C44H84N2O6/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-46(44-41(45-38(3)48)43(51)42(50)39(37-47)52-44)40(49)35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h19,21,39,41-44,47,50-51H,4-18,20,22-37H2,1-3H3,(H,45,48)/b21-19-/t39-,41-,42-,43-,44?/m1/s1
SMILES: CC(C)(C)[Si](C)(C)O[C@@H]1[C@H]2[C@@H](N([C@@H]1[C@H]2Br)C(=O)OCC3=CC=CC=C3)COS(=O)(=O)C4=CC=C(C=C4)[N+](=O)[O-]
InChI: InChI=1S/C26H33BrN2O8SSi/c1-26(2,3)39(4,5)37-24-21-20(16-36-38(33,34)19-13-11-18(12-14-19)29(31)32)28(23(24)22(21)27)25(30)35-15-17-9-7-6-8-10-17/h6-14,20-24H,15-16H2,1-5H3/t20-,21-,22-,23+,24+/m0/s1
SMILES: C1C=C[C@@H]2[C@H]1[C@@H](NC3=C2C=CC(=C3Cl)Cl)C4=CC=C(C=C4)Br
InChI: InChI=1S/C18H14BrCl2N/c19-11-6-4-10(5-7-11)17-13-3-1-2-12(13)14-8-9-15(20)16(21)18(14)22-17/h1-2,4-9,12-13,17,22H,3H2/t12-,13+,17+/m1/s1
SMILES: CCOC(=O)C1=C(SC(=C1C)C)NC(=O)[C@H]2C[C@H]2C3=CC=CC=C3
InChI: InChI=1S/C19H21NO3S/c1-4-23-19(22)16-11(2)12(3)24-18(16)20-17(21)15-10-14(15)13-8-6-5-7-9-13/h5-9,14-15H,4,10H2,1-3H3,(H,20,21)/t14-,15-/m0/s1
SMILES: COCCOCO[C@@H]1CCC[C@H]2[C@]1(C=CC(=O)C2)COC(=O)CC#N
InChI: InChI=1S/C18H25NO6/c1-22-9-10-23-13-25-16-4-2-3-14-11-15(20)5-7-18(14,16)12-24-17(21)6-8-19/h5,7,14,16H,2-4,6,9-13H2,1H3/t14-,16-,18+/m1/s1
SMILES: CCOC1=C(C=C(C=C1)Cl)/C=N\N2C(=O)[C@@H]3[C@@H](C2=O)C4C5=CC=CC=C5C3C6=CC=CC=C46
InChI: InChI=1S/C27H21ClN2O3/c1-2-33-21-12-11-16(28)13-15(21)14-29-30-26(31)24-22-17-7-3-4-8-18(17)23(25(24)27(30)32)20-10-6-5-9-19(20)22/h3-14,22-25H,2H2,1H3/b29-14-/t22?,23?,24-,25-/m0/s1
SMILES: CCCC(=O)OC[C@@H]1[C@H]([C@@H]([C@@H]([C@H](O1)OC)OC(=O)CCC)O)O
InChI: InChI=1S/C15H26O8/c1-4-6-10(16)21-8-9-12(18)13(19)14(15(20-3)22-9)23-11(17)7-5-2/h9,12-15,18-19H,4-8H2,1-3H3/t9-,12-,13+,14+,15+/m1/s1
SMILES: C[C@H]1CCC[C@H]([C@@H]1C)NC(=O)CSC2=CC=CC3=C2C(=CC=C3)Cl
InChI: InChI=1S/C20H24ClNOS/c1-13-6-3-10-17(14(13)2)22-19(23)12-24-18-11-5-8-15-7-4-9-16(21)20(15)18/h4-5,7-9,11,13-14,17H,3,6,10,12H2,1-2H3,(H,22,23)/t13-,14+,17+/m0/s1
SMILES: CC1=N[C@H]([C@@H](N1C)C(=O)C2=CC=CC=C2)C3=CC=C(C=C3)Cl
InChI: InChI=1S/C18H17ClN2O/c1-12-20-16(13-8-10-15(19)11-9-13)17(21(12)2)18(22)14-6-4-3-5-7-14/h3-11,16-17H,1-2H3/t16-,17+/m0/s1
SMILES: C1[C@@H]2C=C[C@H]1[C@@H]([C@H]2C3=CC(=C(C=C3)Cl)Cl)C(=O)O
InChI: InChI=1S/C14H12Cl2O2/c15-10-4-3-9(6-11(10)16)12-7-1-2-8(5-7)13(12)14(17)18/h1-4,6-8,12-13H,5H2,(H,17,18)/t7-,8+,12+,13-/m0/s1
SMILES: CCCOC1=CC(=C(C(=C1)C)C(=O)O[C@@H]2C[C@@H]3CN4CCC5=C([C@H]4C[C@@H]3[C@@H]([C@H]2OC)C(=O)OC)NC6=C5C=CC(=C6)OC)C
InChI: InChI=1S/C35H44N2O7/c1-7-12-43-23-13-19(2)30(20(3)14-23)35(39)44-29-15-21-18-37-11-10-25-24-9-8-22(40-4)16-27(24)36-32(25)28(37)17-26(21)31(33(29)41-5)34(38)42-6/h8-9,13-14,16,21,26,28-29,31,33,36H,7,10-12,15,17-18H2,1-6H3/t21-,26+,28-,29-,31+,33+/m1/s1
SMILES: CC[C@H]1[C@@H]2C[C@H]3C4=C(C[C@@H]([C@H]2C=O)N3[C@@H]1OC(=O)C)C5=CC=CC=C5N4C
InChI: InChI=1S/C22H26N2O3/c1-4-13-15-9-20-21-16(14-7-5-6-8-18(14)23(21)3)10-19(17(15)11-25)24(20)22(13)27-12(2)26/h5-8,11,13,15,17,19-20,22H,4,9-10H2,1-3H3/t13-,15-,17-,19-,20-,22+/m0/s1
SMILES: CC(C)[NH+]1CC=C2[C@H](C1)[C@@H]([C@@H](C(=N)C2(C#N)C#N)C#N)C3=CC=C(C=C3)Cl
InChI: InChI=1S/C21H20ClN5/c1-13(2)27-8-7-18-17(10-27)19(14-3-5-15(22)6-4-14)16(9-23)20(26)21(18,11-24)12-25/h3-7,13,16-17,19,26H,8,10H2,1-2H3/p+1/t16-,17-,19+/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)N)OCCCO[C@H]3[C@@H]([C@H](C[C@H]([C@@H]3O[C@@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CN)O)O)N)N)N)O)O)N
InChI: InChI=1S/C27H56N8O12/c28-6-12-18(38)20(40)14(34)26(44-12)46-22-10(32)4-8(30)16(36)24(22)42-2-1-3-43-25-17(37)9(31)5-11(33)23(25)47-27-15(35)21(41)19(39)13(7-29)45-27/h8-27,36-41H,1-7,28-35H2/t8-,9-,10+,11+,12+,13+,14+,15+,16+,17+,18+,19+,20+,21+,22-,23-,24-,25-,26+,27+/m0/s1
SMILES: CC(C)C(=O)OC[C@@]12[C@H]([C@H](C[C@]([C@@]13[C@@H]([C@@H]([C@H]([C@@H]2OC(=O)C4=CC=CC=C4)OC(=O)C(C)C)C(O3)(C)C)OC(=O)C)(C)O)OC(=O)C)OC(=O)C
InChI: InChI=1S/C36H48O14/c1-18(2)30(40)44-17-35-27(46-21(6)38)24(45-20(5)37)16-34(10,43)36(35)28(47-22(7)39)25(33(8,9)50-36)26(48-31(41)19(3)4)29(35)49-32(42)23-14-12-11-13-15-23/h11-15,18-19,24-29,43H,16-17H2,1-10H3/t24-,25+,26+,27-,28+,29-,34-,35-,36-/m0/s1
SMILES: CC1=C(C(=NN1CC2=C(C=CC(=C2)[C@H]3[C@H]4CCCC=C4C(=C(C3(C#N)C#N)N)C#N)OC)C)[N+](=O)[O-]
InChI: InChI=1S/C26H25N7O3/c1-15-24(33(34)35)16(2)32(31-15)12-18-10-17(8-9-22(18)36-3)23-20-7-5-4-6-19(20)21(11-27)25(30)26(23,13-28)14-29/h6,8-10,20,23H,4-5,7,12,30H2,1-3H3/t20-,23-/m0/s1
SMILES: C[C@@H](C(=O)OCC1=C(C=CC(=C1)C(=O)C)OC)N2C(=O)[C@@H]3CC=CC[C@@H]3C2=O
InChI: InChI=1S/C21H23NO6/c1-12(22-19(24)16-6-4-5-7-17(16)20(22)25)21(26)28-11-15-10-14(13(2)23)8-9-18(15)27-3/h4-5,8-10,12,16-17H,6-7,11H2,1-3H3/t12-,16-,17+/m0/s1
SMILES: CC(C)(C)O[C@H]1C[C@H]2CC[C@H]3[C@]24[C@@H](CC3)CON4O1
InChI: InChI=1S/C15H25NO3/c1-14(2,3)18-13-8-11-6-4-10-5-7-12-9-17-16(19-13)15(10,11)12/h10-13H,4-9H2,1-3H3/t10-,11-,12+,13-,15-/m1/s1
SMILES: COC1=CC=CC=C1C(=C)C(=O)N2C[C@@H]3[C@@H]4C5=CC=CC=C5[C@]([C@@]3(C2)C(=O)OC)(O4)C6=CC=CC=C6
InChI: InChI=1S/C30H27NO5/c1-19(21-13-8-10-16-25(21)34-2)27(32)31-17-24-26-22-14-7-9-15-23(22)30(36-26,20-11-5-4-6-12-20)29(24,18-31)28(33)35-3/h4-16,24,26H,1,17-18H2,2-3H3/t24-,26+,29-,30-/m1/s1
SMILES: CSC1=NN2[C@H]([C@@H]3C(=O)CCC=C3NC2=N1)C4=C(C=CC(=C4)[N+](=O)[O-])Cl
InChI: InChI=1S/C16H14ClN5O3S/c1-26-16-19-15-18-11-3-2-4-12(23)13(11)14(21(15)20-16)9-7-8(22(24)25)5-6-10(9)17/h3,5-7,13-14H,2,4H2,1H3,(H,18,19,20)/t13-,14-/m0/s1
SMILES: C1C[C@@H]2[C@H]([C@@H]3[C@@H]1C(=O)C=C[C@H]3O)C(=O)N(C2=O)CC4=CC=CC=C4
InChI: InChI=1S/C19H19NO4/c21-14-8-9-15(22)16-12(14)6-7-13-17(16)19(24)20(18(13)23)10-11-4-2-1-3-5-11/h1-5,8-9,12-13,15-17,22H,6-7,10H2/t12-,13+,15+,16+,17+/m0/s1
SMILES: C[C@@H]1CCCC([C@@]12CC[C@]3([C@@H]4CC[C@@]5([C@@H]([C@]4(CC[C@@H]3O2)C)CC[C@]6([C@H]5CC7=C(C=CC(=C76)C(C(=O)O)O)OS(=O)(=O)O)C)C)C)(C)C
InChI: InChI=1S/C38H56O8S/c1-22-9-8-15-33(2,3)38(22)20-19-36(6)27-12-16-35(5)26(34(27,4)18-14-29(36)45-38)13-17-37(7)28(35)21-24-25(46-47(42,43)44)11-10-23(30(24)37)31(39)32(40)41/h10-11,22,26-29,31,39H,8-9,12-21H2,1-7H3,(H,40,41)(H,42,43,44)/t22-,26-,27-,28+,29+,31?,34-,35-,36+,37+,38-/m1/s1
SMILES: CC(=NO)[C@@]1([C@@H](C[C@@H]2[C@@]1(CC[C@@H]3[C@@H]2CC=C4[C@@]3(CC[C@@H](C4)OC(=O)C)C)C)O)OC
InChI: InChI=1S/C24H37NO5/c1-14(25-28)24(29-5)21(27)13-20-18-7-6-16-12-17(30-15(2)26)8-10-22(16,3)19(18)9-11-23(20,24)4/h6,17-21,27-28H,7-13H2,1-5H3/t17-,18-,19+,20-,21+,22-,23-,24-/m0/s1
SMILES: CC(C)(C)[Si](C)(C)OC[C@@H]1[C@H](C[C@@H](O1)N2C=NC(=C2C/C=N/O)C(=O)N)O[Si](C)(C)C(C)(C)C
InChI: InChI=1S/C23H44N4O5Si2/c1-22(2,3)33(7,8)30-14-18-17(32-34(9,10)23(4,5)6)13-19(31-18)27-15-25-20(21(24)28)16(27)11-12-26-29/h12,15,17-19,29H,11,13-14H2,1-10H3,(H2,24,28)/b26-12+/t17-,18+,19+/m0/s1