EdisonScientific/glyph-datasets huggingface dataset:
SMILES: CN1C(=O)[C@@]2(C[C@H]3[C@@H]4[C@H](CC=C3[C@@H]([C@@]2(C1=O)Cl)C5=C(C(=CC(=C5)Br)OC)O)C(=O)N(C4=O)C6=CC(=C(C=C6)C(=O)O)O)Cl
InChI: InChI=1S/C29H23BrCl2N2O9/c1-33-26(41)28(31)10-17-13(21(29(28,32)27(33)42)16-7-11(30)8-19(43-2)22(16)36)5-6-15-20(17)24(38)34(23(15)37)12-3-4-14(25(39)40)18(35)9-12/h3-5,7-9,15,17,20-21,35-36H,6,10H2,1-2H3,(H,39,40)/t15-,17+,20-,21+,28+,29-/m0/s1
SMILES: C[C@@]12CC[C@H]([C@@]([C@H]1CC3=C([C@H]2CC(=O)N(C)CC#C)N=C(S3)NC(=O)C4=CC(=CC=C4)F)(C)CO)O
InChI: InChI=1S/C27H32FN3O4S/c1-5-11-31(4)22(34)13-18-23-19(14-20-26(18,2)10-9-21(33)27(20,3)15-32)36-25(29-23)30-24(35)16-7-6-8-17(28)12-16/h1,6-8,12,18,20-21,32-33H,9-11,13-15H2,2-4H3,(H,29,30,35)/t18-,20+,21-,26+,27+/m1/s1
SMILES: CCCCCCCCCCCC(=O)CC(=O)O[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1OP(=O)(O)O)CO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)COC)OP(=O)(O)O)OCC[C@@H](CCCCCCC)OC)NC(=O)CCCCCCCCC/C=C\CCCCCC)O)OCCCCCCCCCC
InChI: InChI=1S/C66H125NO20P2/c1-7-11-15-19-22-25-26-27-28-29-30-32-34-38-42-46-57(69)67-59-62(81-49-47-54(79-6)45-41-36-18-14-10-4)61(86-88(72,73)74)56(51-78-5)84-65(59)82-52-55-60(71)63(80-48-43-39-35-24-21-17-13-9-3)64(66(83-55)87-89(75,76)77)85-58(70)50-53(68)44-40-37-33-31-23-20-16-12-8-2/h25-26,54-56,59-66,71H,7-24,27-52H2,1-6H3,(H,67,69)(H2,72,73,74)(H2,75,76,77)/b26-25-/t54-,55-,56-,59-,60-,61-,62-,63+,64-,65-,66+/m1/s1
SMILES: CC(=NOC(=O)C1=C(C=CC=C1Cl)Cl)[C@@H]2C[C@@H]2C3=CC=C(C=C3)F
InChI: InChI=1S/C18H14Cl2FNO2/c1-10(13-9-14(13)11-5-7-12(21)8-6-11)22-24-18(23)17-15(19)3-2-4-16(17)20/h2-8,13-14H,9H2,1H3/t13-,14+/m0/s1
SMILES: CC(=O)O[C@H]1C[C@@H]2[C@H]([C@]3([C@@H]1[C@]45CCC[C@]([C@H]4C[C@H]3OC(=O)C)(CO[C@H]5OC)C)C(=O)C2=C)OC(=O)C
InChI: InChI=1S/C27H36O9/c1-13-17-10-18(34-14(2)28)21-26-9-7-8-25(5,12-33-24(26)32-6)19(26)11-20(35-15(3)29)27(21,22(13)31)23(17)36-16(4)30/h17-21,23-24H,1,7-12H2,2-6H3/t17-,18-,19+,20+,21-,23+,24+,25-,26-,27+/m0/s1
SMILES: C[C@@H]1CC[C@H]([C@H]2[C@]13[C@@H]2[C@](CC3)(C)O)C(C)C
InChI: InChI=1S/C15H26O/c1-9(2)11-6-5-10(3)15-8-7-14(4,16)13(15)12(11)15/h9-13,16H,5-8H2,1-4H3/t10-,11+,12-,13+,14-,15-/m1/s1
SMILES: CC(C)NC1=NC(=CS1)C2=NC3=C(C=CC(=C3)OC)C(=C2)O[C@@H]4C[C@H](N(C4)C(=O)[C@H](C(C)(C)C)NC(=O)OC5CCCC5)C(=O)N[C@@]6(C[C@H]6C=C)P(=O)(OC7=CC=CC(=C7)C#N)OC8=CC=CC(=C8)C#N
InChI: InChI=1S/C52H57N8O9PS/c1-8-34-26-52(34,70(64,68-37-17-11-13-32(21-37)27-53)69-38-18-12-14-33(22-38)28-54)59-47(61)44-24-39(29-60(44)48(62)46(51(4,5)6)58-50(63)67-35-15-9-10-16-35)66-45-25-42(43-30-71-49(57-43)55-31(2)3)56-41-23-36(65-7)19-20-40(41)45/h8,11-14,17-23,25,30-31,34-35,39,44,46H,1,9-10,15-16,24,26,29H2,2-7H3,(H,55,57)(H,58,63)(H,59,61)/t34-,39-,44+,46-,52+/m1/s1
SMILES: [2H]C1[C@@H]2[C@](CC[C@H]3[C@@]2(C1[2H])CC[C@@H]4[C@@]3(CCCC4(C)C)C)(C)O
InChI: InChI=1S/C20H34O/c1-17(2)9-5-10-18(3)14(17)7-12-20-13-8-16(20)19(4,21)11-6-15(18)20/h14-16,21H,5-13H2,1-4H3/t14-,15+,16+,18-,19+,20-/m0/s1/i8D,13D/t8?,13?,14-,15+,16+,18-,19+,20-
SMILES: B1(OC2C[C@H]3C[C@@H]([C@@]2(O1)C)C3(C)C)[C@H](CC)NC(=O)[C@H](CC4CCCCC4)N5CCC(C5=O)(C(C)C)NC(=O)NC6=CC=CC=C6
InChI: InChI=1S/C36H55BN4O5/c1-7-30(37-45-29-22-25-21-28(34(25,4)5)35(29,6)46-37)39-31(42)27(20-24-14-10-8-11-15-24)41-19-18-36(23(2)3,32(41)43)40-33(44)38-26-16-12-9-13-17-26/h9,12-13,16-17,23-25,27-30H,7-8,10-11,14-15,18-22H2,1-6H3,(H,39,42)(H2,38,40,44)/t25-,27+,28-,29?,30+,35+,36?/m1/s1
SMILES: C[C@H]1[C@@H](OC2=C(N1CC(F)(F)F)C=C3C(=CC(=O)NC3=C2)C(F)(F)F)C
InChI: InChI=1S/C16H14F6N2O2/c1-7-8(2)26-13-5-11-9(3-12(13)24(7)6-15(17,18)19)10(16(20,21)22)4-14(25)23-11/h3-5,7-8H,6H2,1-2H3,(H,23,25)/t7-,8-/m0/s1
SMILES: CCCCCCCCCCCCCCCCN([C@@H](CC(=O)OCC)C1[C@@H]([C@@H]2[C@H](O1)OC(O2)(C)C)OC)C(=O)NC3=CC=CC=C3
InChI: InChI=1S/C36H60N2O7/c1-6-8-9-10-11-12-13-14-15-16-17-18-19-23-26-38(35(40)37-28-24-21-20-22-25-28)29(27-30(39)42-7-2)31-32(41-5)33-34(43-31)45-36(3,4)44-33/h20-22,24-25,29,31-34H,6-19,23,26-27H2,1-5H3,(H,37,40)/t29-,31?,32-,33+,34+/m0/s1
SMILES: COC1=C(C=C(C=C1)S(=O)(=O)N2CCCCC2)NC(=O)C[C@H]3C[C@H]4CC[C@@H]3C4
InChI: InChI=1S/C21H30N2O4S/c1-27-20-8-7-18(28(25,26)23-9-3-2-4-10-23)14-19(20)22-21(24)13-17-12-15-5-6-16(17)11-15/h7-8,14-17H,2-6,9-13H2,1H3,(H,22,24)/t15-,16+,17+/m0/s1
SMILES: C[C@H]1CCC[C@H]([C@@H]1C)N[C@@H](C)C(=O)NC2=CC(=CC=C2)S(=O)(=O)N(C)C
InChI: InChI=1S/C19H31N3O3S/c1-13-8-6-11-18(14(13)2)20-15(3)19(23)21-16-9-7-10-17(12-16)26(24,25)22(4)5/h7,9-10,12-15,18,20H,6,8,11H2,1-5H3,(H,21,23)/t13-,14+,15-,18+/m0/s1
SMILES: CC(=O)NC1=C2C(=NC=N1)N(C(=O)N2)[C@H]3[C@H]4[C@@H]([C@H](O3)CO)OC(O4)(C)C
InChI: InChI=1S/C15H19N5O6/c1-6(22)18-11-8-12(17-5-16-11)20(14(23)19-8)13-10-9(7(4-21)24-13)25-15(2,3)26-10/h5,7,9-10,13,21H,4H2,1-3H3,(H,19,23)(H,16,17,18,22)/t7-,9-,10-,13-/m1/s1
SMILES: C1[C@@H]([C@H](C2=C(O1)C=C(C=C2)C3=CC=CC=C3C(=O)O)O)CC4=CC=CC=C4
InChI: InChI=1S/C23H20O4/c24-22-17(12-15-6-2-1-3-7-15)14-27-21-13-16(10-11-20(21)22)18-8-4-5-9-19(18)23(25)26/h1-11,13,17,22,24H,12,14H2,(H,25,26)/t17-,22+/m0/s1
SMILES: CC[C@@H]1[C@@H]2[C@@H](C(=O)N(C2=O)C3=CC=C(C=C3)Cl)[C@@]4(N1)C5=CC=CC=C5N(C4=O)CC=C
InChI: InChI=1S/C24H22ClN3O3/c1-3-13-27-18-8-6-5-7-16(18)24(23(27)31)20-19(17(4-2)26-24)21(29)28(22(20)30)15-11-9-14(25)10-12-15/h3,5-12,17,19-20,26H,1,4,13H2,2H3/t17-,19-,20+,24+/m1/s1
SMILES: C1=C(O[C@@H]([C@@H]1O)OP(=O)(O)O)CN2C=NC3=C(N=CN=C32)N
InChI: InChI=1S/C10H12N5O6P/c11-8-7-9(13-3-12-8)15(4-14-7)2-5-1-6(16)10(20-5)21-22(17,18)19/h1,3-4,6,10,16H,2H2,(H2,11,12,13)(H2,17,18,19)/t6-,10-/m1/s1
SMILES: CC(C)C[C@@H](C(=O)N[C@H]1CCCN(C[C@@]1(O)SC)S(=O)(=O)C2=CC=CC=N2)NC(=O)C3=CC4=CC=CC=C4O3
InChI: InChI=1S/C27H34N4O6S2/c1-18(2)15-20(29-26(33)22-16-19-9-4-5-10-21(19)37-22)25(32)30-23-11-8-14-31(17-27(23,34)38-3)39(35,36)24-12-6-7-13-28-24/h4-7,9-10,12-13,16,18,20,23,34H,8,11,14-15,17H2,1-3H3,(H,29,33)(H,30,32)/t20-,23-,27+/m0/s1
SMILES: CCOC1=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)C
InChI: InChI=1S/C26H24N2O4/c1-3-31-21-15-13-19(14-16-21)27-25(29)22-23(18-11-9-17(2)10-12-18)28(32-24(22)26(27)30)20-7-5-4-6-8-20/h4-16,22-24H,3H2,1-2H3/t22-,23-,24+/m0/s1
SMILES: CC(C)[C@H]1CCCC(=O)N2[C@H]1CC[C@H]2[C@H]3C=CC(=O)O3
InChI: InChI=1S/C16H23NO3/c1-10(2)11-4-3-5-15(18)17-12(11)6-7-13(17)14-8-9-16(19)20-14/h8-14H,3-7H2,1-2H3/t11-,12+,13+,14-/m1/s1
SMILES: C1CC[C@H]2CN(C[C@H]2C1)C(=O)C[C@H](CC3=CC=CC=C3)C(=O)ON4C5=CC=CC=C5N=N4
InChI: InChI=1S/C25H28N4O3/c30-24(28-16-19-10-4-5-11-20(19)17-28)15-21(14-18-8-2-1-3-9-18)25(31)32-29-23-13-7-6-12-22(23)26-27-29/h1-3,6-9,12-13,19-21H,4-5,10-11,14-17H2/t19-,20+,21-/m0/s1
SMILES: C1[C@@H]2[C@@H]([C@H](C(O2)CC3=CC=CC=C3)C4=CC=CC=C4)OC1=O
InChI: InChI=1S/C19H18O3/c20-17-12-16-19(22-17)18(14-9-5-2-6-10-14)15(21-16)11-13-7-3-1-4-8-13/h1-10,15-16,18-19H,11-12H2/t15?,16-,18+,19+/m1/s1
SMILES: C[C@H](CC1=CC=CC=C1)[C@@H](C(=C)CC[C@@]23[C@@H]([C@H]([C@@](O2)([C@@]([C@H](O3)C4=NN=NN4C)(C(=O)OC)O)C(=O)OC)O)O)OC(=O)C
InChI: InChI=1S/C28H36N4O11/c1-15(19(41-17(3)33)16(2)14-18-10-8-7-9-11-18)12-13-26-20(34)21(35)28(43-26,25(37)40-6)27(38,24(36)39-5)22(42-26)23-29-30-31-32(23)4/h7-11,16,19-22,34-35,38H,1,12-14H2,2-6H3/t16-,19-,20-,21-,22-,26+,27-,28+/m1/s1
SMILES: C[C@@H]1[C@@H](OC2=CC=CC=C2O1)C(=O)NC3=CC=CC=C3[N+](=O)[O-]
InChI: InChI=1S/C16H14N2O5/c1-10-15(23-14-9-5-4-8-13(14)22-10)16(19)17-11-6-2-3-7-12(11)18(20)21/h2-10,15H,1H3,(H,17,19)/t10-,15-/m1/s1
SMILES: C[C@H]1CCCC[C@@H]1NC(=O)COC(=O)C2=CC=C(C=C2)OCC3=C(ON=C3C)C
InChI: InChI=1S/C22H28N2O5/c1-14-6-4-5-7-20(14)23-21(25)13-28-22(26)17-8-10-18(11-9-17)27-12-19-15(2)24-29-16(19)3/h8-11,14,20H,4-7,12-13H2,1-3H3,(H,23,25)/t14-,20-/m0/s1
SMILES: CCCOC(=O)C1=C(SC2=C1CCCCC2)NC(=O)[C@@H]3C[C@@H]3C4=CC=CC=C4
InChI: InChI=1S/C23H27NO3S/c1-2-13-27-23(26)20-16-11-7-4-8-12-19(16)28-22(20)24-21(25)18-14-17(18)15-9-5-3-6-10-15/h3,5-6,9-10,17-18H,2,4,7-8,11-14H2,1H3,(H,24,25)/t17-,18-/m1/s1
SMILES: CC1=C(C[C@H]([C@@H](C1)C(=O)NC2=C(C3=C(S2)CCCCC3)C(=O)OC)C(=O)O)C
InChI: InChI=1S/C21H27NO5S/c1-11-9-14(15(20(24)25)10-12(11)2)18(23)22-19-17(21(26)27-3)13-7-5-4-6-8-16(13)28-19/h14-15H,4-10H2,1-3H3,(H,22,23)(H,24,25)/t14-,15-/m1/s1
SMILES: CO[C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CCI)OCC2=CC=CC=C2)OCC3=CC=CC=C3)OCC4=CC=CC=C4
InChI: InChI=1S/C29H33IO5/c1-31-29-28(34-21-24-15-9-4-10-16-24)27(33-20-23-13-7-3-8-14-23)26(25(35-29)17-18-30)32-19-22-11-5-2-6-12-22/h2-16,25-29H,17-21H2,1H3/t25-,26-,27+,28-,29+/m1/s1
SMILES: CC1=CC(=O)C2=C(C1=O)[C@H](C3=CC[C@H]4[C@@H]([C@@H]3C2)C(=O)N(C4=O)C(C)(C)C)C5=CC=C(O5)CO
InChI: InChI=1S/C26H27NO6/c1-12-9-18(29)17-10-16-14(21(22(17)23(12)30)19-8-5-13(11-28)33-19)6-7-15-20(16)25(32)27(24(15)31)26(2,3)4/h5-6,8-9,15-16,20-21,28H,7,10-11H2,1-4H3/t15-,16+,20-,21+/m0/s1
SMILES: C[C@]12CCC(CC1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CC[C@]4(C5=COC=C5)OCCN)C)OCCOCCN6CCCC6
InChI: InChI=1S/C33H54N2O4/c1-31-11-7-27(38-22-21-36-20-17-35-15-3-4-16-35)23-25(31)5-6-28-29(31)8-12-32(2)30(28)9-13-33(32,39-19-14-34)26-10-18-37-24-26/h10,18,24-25,27-30H,3-9,11-17,19-23,34H2,1-2H3/t25?,27?,28-,29+,30+,31+,32+,33-/m1/s1
SMILES: C[C@H]1CCC[C@H]([C@@H]1C)NC(=O)CSC2=NN=NN2C3=CC(=CC=C3)F
InChI: InChI=1S/C17H22FN5OS/c1-11-5-3-8-15(12(11)2)19-16(24)10-25-17-20-21-22-23(17)14-7-4-6-13(18)9-14/h4,6-7,9,11-12,15H,3,5,8,10H2,1-2H3,(H,19,24)/t11-,12+,15+/m0/s1
SMILES: C[C@@H]1CCCC[C@H]1NC(=O)CN[C@@H](C2=CC=CC=C2)C(C)C
InChI: InChI=1S/C19H30N2O/c1-14(2)19(16-10-5-4-6-11-16)20-13-18(22)21-17-12-8-7-9-15(17)3/h4-6,10-11,14-15,17,19-20H,7-9,12-13H2,1-3H3,(H,21,22)/t15-,17-,19-/m1/s1
SMILES: C[C@@]12CCC[C@H](C1CCC3=CC(CC[C@H]23)(C)C=C)C(=O)OC
InChI: InChI=1S/C20H30O2/c1-5-19(2)12-10-16-14(13-19)8-9-17-15(18(21)22-4)7-6-11-20(16,17)3/h5,13,15-17H,1,6-12H2,2-4H3/t15-,16+,17?,19?,20+/m1/s1
SMILES: C1=CC=C(C=C1)CO[C@@H]2[C@@H]([C@H](O[C@H]2N3C=NC4=C(N=CN=C43)N)COP(=O)(O)OP(=S)(O)O)O
InChI: InChI=1S/C17H21N5O9P2S/c18-15-12-16(20-8-19-15)22(9-21-12)17-14(28-6-10-4-2-1-3-5-10)13(23)11(30-17)7-29-32(24,25)31-33(26,27)34/h1-5,8-9,11,13-14,17,23H,6-7H2,(H,24,25)(H2,18,19,20)(H2,26,27,34)/t11-,13-,14-,17-/m1/s1
SMILES: C[C@@H]([C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C)C(=O)CCC(C)CO
InChI: InChI=1S/C27H44O3/c1-17(16-28)5-10-25(30)18(2)22-8-9-23-21-7-6-19-15-20(29)11-13-26(19,3)24(21)12-14-27(22,23)4/h6,17-18,20-24,28-29H,5,7-16H2,1-4H3/t17?,18-,20-,21-,22+,23-,24-,26-,27+/m0/s1
SMILES: C[N+]1=C(C2=C(C=C1)C3=CC=CC=C3N2)C[C@H]4[C@H]([C@@H](OC=C4C(=O)OC)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C=C.[OH-]
InChI: InChI=1S/C28H32N2O9.H2O/c1-4-14-17(11-20-22-16(9-10-30(20)2)15-7-5-6-8-19(15)29-22)18(26(35)36-3)13-37-27(14)39-28-25(34)24(33)23(32)21(12-31)38-28;/h4-10,13-14,17,21,23-25,27-28,31-34H,1,11-12H2,2-3H3;1H2/t14-,17+,21-,23-,24+,25-,27+,28+;/m1./s1
SMILES: CC(=O)[C@H]1[C@H]2[C@@H]([C@H]3[NH+]1C=CC4=CC=CC=C34)C(=O)N(C2=O)C5=CC(=C(C=C5)F)Cl
InChI: InChI=1S/C22H16ClFN2O3/c1-11(27)19-17-18(20-14-5-3-2-4-12(14)8-9-25(19)20)22(29)26(21(17)28)13-6-7-16(24)15(23)10-13/h2-10,17-20H,1H3/p+1/t17-,18+,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)C4=CC=CC=C4CNS(=O)(=O)C5=CC=CC=C5)CSC6=CC=CC=C6OC
InChI: InChI=1S/C39H39NO6S2/c1-27-36(26-47-37-15-9-8-14-35(37)44-2)45-39(46-38(27)30-18-16-28(25-41)17-19-30)31-22-20-29(21-23-31)34-13-7-6-10-32(34)24-40-48(42,43)33-11-4-3-5-12-33/h3-23,27,36,38-41H,24-26H2,1-2H3/t27-,36+,38+,39+/m1/s1
SMILES: CC(C)(C)OC(=O)CC[C@@H](CO)NC(=O)[C@]12C[C@@H]3[C@H]4[C@@H]([C@H]1ON([C@H]2C(=O)O3)CC5=CC(=CC=C5)I)OC(O4)(C6CC6)C7CC7
InChI: InChI=1S/C32H41IN2O9/c1-30(2,3)41-23(37)12-11-21(16-36)34-29(39)31-14-22-24-25(43-32(42-24,18-7-8-18)19-9-10-19)27(31)44-35(26(31)28(38)40-22)15-17-5-4-6-20(33)13-17/h4-6,13,18-19,21-22,24-27,36H,7-12,14-16H2,1-3H3,(H,34,39)/t21-,22+,24-,25-,26-,27+,31-/m0/s1
SMILES: CCCCCCCCCCCCCCCCCCNC1=NC(=O)N(C=C1)[C@H]2[C@H]([C@@H]([C@H](O2)COP(=O)(O)OCC(CO)O)O)O
InChI: InChI=1S/C30H56N3O10P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-31-26-18-20-33(30(38)32-26)29-28(37)27(36)25(43-29)23-42-44(39,40)41-22-24(35)21-34/h18,20,24-25,27-29,34-37H,2-17,19,21-23H2,1H3,(H,39,40)(H,31,32,38)/t24?,25-,27-,28+,29-/m1/s1
SMILES: C1CCC2(CC1)CN(C[C@@H]3[C@H]2NO[C@H]3C4=CC=CC=C4)CC5=CC=CC=C5
InChI: InChI=1S/C24H30N2O/c1-4-10-19(11-5-1)16-26-17-21-22(20-12-6-2-7-13-20)27-25-23(21)24(18-26)14-8-3-9-15-24/h1-2,4-7,10-13,21-23,25H,3,8-9,14-18H2/t21-,22-,23+/m0/s1
SMILES: C[C@]12CCC3C(C1CC[C@@H]2CO)CCC4=CC(=C(C=C34)OC)OS(=O)(=O)N
InChI: InChI=1S/C20H29NO5S/c1-20-8-7-14-15(17(20)6-4-13(20)11-22)5-3-12-9-19(26-27(21,23)24)18(25-2)10-16(12)14/h9-10,13-15,17,22H,3-8,11H2,1-2H3,(H2,21,23,24)/t13-,14?,15?,17?,20-/m1/s1
SMILES: CC1=CC=C(C=C1)S(=O)(=O)OC[C@@H]2C[C@H]2P(=O)(OCC3=CC=CC=C3)OCC4=CC=CC=C4
InChI: InChI=1S/C25H27O6PS/c1-20-12-14-24(15-13-20)33(27,28)31-19-23-16-25(23)32(26,29-17-21-8-4-2-5-9-21)30-18-22-10-6-3-7-11-22/h2-15,23,25H,16-19H2,1H3/t23-,25+/m0/s1
SMILES: C1C=C[C@H]2[C@@H]1[C@@H](NC3=C2C=CC=C3C(=O)O)C4=CC=C(C=C4)[N+](=O)[O-]
InChI: InChI=1S/C19H16N2O4/c22-19(23)16-6-2-5-15-13-3-1-4-14(13)17(20-18(15)16)11-7-9-12(10-8-11)21(24)25/h1-3,5-10,13-14,17,20H,4H2,(H,22,23)/t13-,14+,17-/m0/s1
SMILES: CCNS(=O)(=O)OC[C@]12[C@H]([C@H]3[C@@H](CO1)OC(O3)(C)C)OC(O2)(C)C
InChI: InChI=1S/C14H25NO8S/c1-6-15-24(16,17)19-8-14-11(22-13(4,5)23-14)10-9(7-18-14)20-12(2,3)21-10/h9-11,15H,6-8H2,1-5H3/t9-,10-,11+,14+/m1/s1
SMILES: CC(C)(C)[Si](C)(C)O[C@H]1C[C@H]([C@@H]2[C@H]1[C@H]3C[C@@H]2C=C3)O
InChI: InChI=1S/C16H28O2Si/c1-16(2,3)19(4,5)18-13-9-12(17)14-10-6-7-11(8-10)15(13)14/h6-7,10-15,17H,8-9H2,1-5H3/t10-,11+,12+,13-,14+,15-/m0/s1
SMILES: C[C@]12CC(=CC[C@@H]1CC[C@@H]2OC(C)(C)C)CCC3(OCCO3)C
InChI: InChI=1S/C20H34O3/c1-18(2,3)23-17-9-8-16-7-6-15(14-19(16,17)4)10-11-20(5)21-12-13-22-20/h6,16-17H,7-14H2,1-5H3/t16-,17+,19+/m1/s1
SMILES: CC(C)[NH+](CC[NH2+]C[C@@H]1[C@H]2C[C@H]3[C@](CCC[C@]34CO4)(C[C@H]2OC1=O)C)C(C)C
InChI: InChI=1S/C23H40N2O3/c1-15(2)25(16(3)4)10-9-24-13-18-17-11-20-22(5,12-19(17)28-21(18)26)7-6-8-23(20)14-27-23/h15-20,24H,6-14H2,1-5H3/p+2/t17-,18-,19-,20+,22-,23+/m1/s1
SMILES: CC/C=C/1\[C@@H]([C@H](NC(=O)N1)C2=CC(=C(C=C2Br)OCC)OC)C(=O)OCC
InChI: InChI=1S/C19H25BrN2O5/c1-5-8-13-16(18(23)27-7-3)17(22-19(24)21-13)11-9-14(25-4)15(26-6-2)10-12(11)20/h8-10,16-17H,5-7H2,1-4H3,(H2,21,22,24)/b13-8+/t16-,17+/m0/s1
SMILES: C[C@H](CCC/C(=C/O)/C)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)O)C
InChI: InChI=1S/C27H46O4/c1-16(15-28)6-5-7-17(2)20-8-9-21-25-22(14-24(31)27(20,21)4)26(3)11-10-19(29)12-18(26)13-23(25)30/h15,17-25,28-31H,5-14H2,1-4H3/b16-15+/t17-,18+,19-,20-,21+,22+,23-,24+,25+,26+,27-/m1/s1
SMILES: C[C@@H](C1(O[C@H]([C@@H](O1)C(=O)OC)C(=O)OC)C2=CC3=C(C=C2)C=C(C=C3)OC)Br
InChI: InChI=1S/C20H21BrO7/c1-11(21)20(27-16(18(22)25-3)17(28-20)19(23)26-4)14-7-5-13-10-15(24-2)8-6-12(13)9-14/h5-11,16-17H,1-4H3/t11-,16+,17+/m0/s1
SMILES: CC(C)(C)[Si](C)(C)O[C@H]1[C@H]([C@H]2C=C[C@@]1(C(=O)O2)C(=O)OC)CCCCO
InChI: InChI=1S/C19H32O6Si/c1-18(2,3)26(5,6)25-15-13(9-7-8-12-20)14-10-11-19(15,16(21)23-4)17(22)24-14/h10-11,13-15,20H,7-9,12H2,1-6H3/t13-,14+,15-,19-/m0/s1
SMILES: CC(=O)OC[C@@H]1[C@H]([C@@H]([C@@H](CN1C(=O)C2=CC=CC=C2)OC(=O)C)OC(=O)C)OC(=O)C
InChI: InChI=1S/C21H25NO9/c1-12(23)28-11-17-19(30-14(3)25)20(31-15(4)26)18(29-13(2)24)10-22(17)21(27)16-8-6-5-7-9-16/h5-9,17-20H,10-11H2,1-4H3/t17-,18-,19-,20-/m1/s1
SMILES: CCCC(C(=O)C(=O)NCC=C)NC(=O)[C@@H]1[C@@H]2[C@@H](C2(Cl)Cl)CN1C(=O)[C@H](C3CCCCC3)NC(=O)OC4CCCC4C
InChI: InChI=1S/C30H44Cl2N4O6/c1-4-10-20(25(37)27(39)33-15-5-2)34-26(38)24-22-19(30(22,31)32)16-36(24)28(40)23(18-12-7-6-8-13-18)35-29(41)42-21-14-9-11-17(21)3/h5,17-24H,2,4,6-16H2,1,3H3,(H,33,39)(H,34,38)(H,35,41)/t17?,19-,20?,21?,22-,23-,24-/m0/s1
SMILES: C[C@]12CCC3C(C1CC[C@@H]2O)CCC4=C3C=CC(=C4)OC(=O)CCCCC(=O)OC5=CC6=C(C=C5)C7CC[C@@]8([C@H](CCC8C7CC6)O)C
InChI: InChI=1S/C42H54O6/c1-41-21-19-31-29-13-9-27(23-25(29)7-11-33(31)35(41)15-17-37(41)43)47-39(45)5-3-4-6-40(46)48-28-10-14-30-26(24-28)8-12-34-32(30)20-22-42(2)36(34)16-18-38(42)44/h9-10,13-14,23-24,31-38,43-44H,3-8,11-12,15-22H2,1-2H3/t31?,32?,33?,34?,35?,36?,37-,38-,41-,42-/m0/s1
SMILES: C[C@@H]1CC[C@H](C[C@@]12O[C@@H](CC(=O)O2)C3OCCO3)C(C)C
InChI: InChI=1S/C16H26O5/c1-10(2)12-5-4-11(3)16(9-12)20-13(8-14(17)21-16)15-18-6-7-19-15/h10-13,15H,4-9H2,1-3H3/t11-,12-,13+,16+/m1/s1
SMILES: C[C@@H]([C@H](C(=O)NCCO)NC(=O)[C@]12C[C@@H]3[C@H]4[C@@H]([C@H]1ON([C@H]2C(=O)O3)CC5=CC=C(C=C5)I)OC6(O4)CC7=CC=CC=C7C6)O
InChI: InChI=1S/C31H34IN3O9/c1-16(37)22(27(38)33-10-11-36)34-29(40)31-14-21-23-24(43-30(42-23)12-18-4-2-3-5-19(18)13-30)26(31)44-35(25(31)28(39)41-21)15-17-6-8-20(32)9-7-17/h2-9,16,21-26,36-37H,10-15H2,1H3,(H,33,38)(H,34,40)/t16-,21+,22+,23-,24-,25-,26+,31-/m0/s1
SMILES: C1=CC=C(C=C1)NC(=O)C2=C(O[C@H]3[C@H]([C@@H]2C4=CC=C(C=C4)Br)OC5=CC=CC=C35)N
InChI: InChI=1S/C24H19BrN2O3/c25-15-12-10-14(11-13-15)19-20(24(28)27-16-6-2-1-3-7-16)23(26)30-21-17-8-4-5-9-18(17)29-22(19)21/h1-13,19,21-22H,26H2,(H,27,28)/t19-,21-,22+/m1/s1
SMILES: CC[C@H](C(=O)/C=C/C1=CC=CC=C1)C(=O)O[C@H]2C[C@@H](CC[C@@H]2C(C)C)C
InChI: InChI=1S/C23H32O3/c1-5-19(21(24)14-12-18-9-7-6-8-10-18)23(25)26-22-15-17(4)11-13-20(22)16(2)3/h6-10,12,14,16-17,19-20,22H,5,11,13,15H2,1-4H3/b14-12+/t17-,19-,20-,22+/m1/s1
SMILES: COC1=CC=CC2=C1[C@@H]3CCN(C[C@H]3C2)CCCCN4C(=O)CC5(CCCC5)CC4=O
InChI: InChI=1S/C26H36N2O3/c1-31-22-8-6-7-19-15-20-18-27(14-9-21(20)25(19)22)12-4-5-13-28-23(29)16-26(17-24(28)30)10-2-3-11-26/h6-8,20-21H,2-5,9-18H2,1H3/t20-,21-/m1/s1
SMILES: C[C@]12C[C@@H]([C@H]3[C@H]([C@@H]1CC[C@@]2(C(=O)COC(=O)CCC(=O)NCCCCCCNC(=S)NC4=CC5=C(C=C4)C6(C7=C(C=C(C=C7)O)OC8=C6C=CC(=C8)O)OC5=O)O)CCC9=CC(=O)C=C[C@]39C)O
InChI: InChI=1S/C52H57N3O12S/c1-49-19-17-33(58)23-29(49)7-11-34-36-18-20-51(64,50(36,2)27-40(59)46(34)49)43(60)28-65-45(62)16-15-44(61)53-21-5-3-4-6-22-54-48(68)55-30-8-12-37-35(24-30)47(63)67-52(37)38-13-9-31(56)25-41(38)66-42-26-32(57)10-14-39(42)52/h8-10,12-14,17,19,23-26,34,36,40,46,56-57,59,64H,3-7,11,15-16,18,20-22,27-28H2,1-2H3,(H,53,61)(H2,54,55,68)/t34-,36-,40-,46+,49-,50-,51-/m0/s1
SMILES: C[C@@H]1C(C2=C(C=CC=N2)C(=O)OCC3([C@H]4[C@H]([C@]5(O3)[C@@]([C@H](C(C(C5(C(C4OC(=O)C)OC(=O)C6=CC=CC=C6)COC(=O)C)OC(=O)C)OC(=O)C7=CN(C(=O)C=C7)C)OC1=O)(C)O)OC(=O)C)C)C
InChI: InChI=1S/C48H52N2O19/c1-23-24(2)41(56)67-38-36(66-43(58)30-17-18-32(55)50(9)20-30)40(65-28(6)54)47(22-61-25(3)51)39(68-42(57)29-14-11-10-12-15-29)35(63-26(4)52)33-37(64-27(5)53)48(47,46(38,8)60)69-45(33,7)21-62-44(59)31-16-13-19-49-34(23)31/h10-20,23-24,33,35-40,60H,21-22H2,1-9H3/t23?,24-,33-,35?,36?,37-,38+,39?,40?,45?,46+,47?,48+/m1/s1
SMILES: C1[C@@H]([C@H]1C2(C(=O)NC(=O)N2)CCC3=C(C=C(C=C3)Cl)Cl)C(=O)O
InChI: InChI=1S/C15H14Cl2N2O4/c16-8-2-1-7(11(17)5-8)3-4-15(10-6-9(10)12(20)21)13(22)18-14(23)19-15/h1-2,5,9-10H,3-4,6H2,(H,20,21)(H2,18,19,22,23)/t9-,10-,15?/m0/s1
SMILES: CCCO[P@@]1[C@@H]([C@@]2(C(=O)C3=CC=CC=C3[C@]1(O2)C4=CC=CC=C4)C5=CC=CC=C5)C(C)(C)C
InChI: InChI=1S/C29H31O3P/c1-5-20-31-33-26(27(2,3)4)28(21-14-8-6-9-15-21)25(30)23-18-12-13-19-24(23)29(33,32-28)22-16-10-7-11-17-22/h6-19,26H,5,20H2,1-4H3/t26-,28+,29+,33-/m1/s1
SMILES: CC1(CC2(C[C@H]([C@@H]1NC(=O)C3=CC=CC=C3)C4=CC5=C(C=C4)OCO5)OCCO2)C
InChI: InChI=1S/C24H27NO5/c1-23(2)14-24(29-10-11-30-24)13-18(17-8-9-19-20(12-17)28-15-27-19)21(23)25-22(26)16-6-4-3-5-7-16/h3-9,12,18,21H,10-11,13-15H2,1-2H3,(H,25,26)/t18-,21-/m0/s1
SMILES: C/C=C(/CC[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3C2=CC[C@@H]4[C@@]3(CC[C@@H]([C@H]4C)OC(=O)C)C)C)\C(C)C
InChI: InChI=1S/C32H52O2/c1-9-24(20(2)3)11-10-21(4)26-14-15-28-25-12-13-27-22(5)30(34-23(6)33)17-19-32(27,8)29(25)16-18-31(26,28)7/h9,12,20-22,26-30H,10-11,13-19H2,1-8H3/b24-9-/t21-,22+,26-,27+,28+,29+,30+,31-,32+/m1/s1
SMILES: C[C@@H]([C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)OC(=O)C)C)C)[C@H](CCC(C)C)OC(=O)C
InChI: InChI=1S/C31H50O4/c1-19(2)8-13-29(35-22(5)33)20(3)26-11-12-27-25-10-9-23-18-24(34-21(4)32)14-16-30(23,6)28(25)15-17-31(26,27)7/h9,19-20,24-29H,8,10-18H2,1-7H3/t20-,24-,25-,26+,27-,28-,29-,30-,31+/m0/s1
SMILES: CC1=C2[C@H](C(=O)C3=CC[C@@H]4[C@]([C@H]3[C@@H]([C@@](C2(C)C)(C[C@@H]1OC(=O)[C@@H]([C@H](C5=CC=CC=C5)NC(=O)OC(C)(C)C)O)O)OC(=O)C6=CC=CC=C6)(CO4)OC(=O)C)OC(=O)C
InChI: InChI=1S/C44H51NO14/c1-23-29(56-39(51)35(49)33(26-15-11-9-12-16-26)45-40(52)59-41(4,5)6)21-44(53)37(57-38(50)27-17-13-10-14-18-27)32-28(19-20-30-43(32,22-54-30)58-25(3)47)34(48)36(55-24(2)46)31(23)42(44,7)8/h9-19,29-30,32-33,35-37,49,53H,20-22H2,1-8H3,(H,45,52)/t29-,30+,32+,33-,35+,36+,37-,43-,44+/m0/s1
SMILES: CC(=CCC[C@@]1(CCC[C@]2(C1CC=C3[C@@H]2[C@@H](OC3=O)OC(=O)C)C)C)C
InChI: InChI=1S/C22H32O4/c1-14(2)8-6-11-21(4)12-7-13-22(5)17(21)10-9-16-18(22)20(25-15(3)23)26-19(16)24/h8-9,17-18,20H,6-7,10-13H2,1-5H3/t17?,18-,20-,21-,22+/m1/s1
SMILES: CCCCCC1(O[C@@H]2C=C(C[C@H]([C@@H]2O1)OC(=O)C3=CC=CC=C3C=CC(=O)N(C)C)C(=O)N[C@H]([C@H](C)O)C(=O)NCCO)CCCCC
InChI: InChI=1S/C36H53N3O9/c1-6-8-12-18-36(19-13-9-7-2)47-29-23-26(33(43)38-31(24(3)41)34(44)37-20-21-40)22-28(32(29)48-36)46-35(45)27-15-11-10-14-25(27)16-17-30(42)39(4)5/h10-11,14-17,23-24,28-29,31-32,40-41H,6-9,12-13,18-22H2,1-5H3,(H,37,44)(H,38,43)/t24-,28+,29+,31+,32-/m0/s1
SMILES: C[C@]12CC[C@@H](C([C@H]1CCC(=C)[C@H]2COC3=CC4=C(C=C3)C=CC(=O)O4)(C)C)O
InChI: InChI=1S/C24H30O4/c1-15-5-9-20-23(2,3)21(25)11-12-24(20,4)18(15)14-27-17-8-6-16-7-10-22(26)28-19(16)13-17/h6-8,10,13,18,20-21,25H,1,5,9,11-12,14H2,2-4H3/t18-,20-,21+,24-/m1/s1
SMILES: C[C@H]1CCCC[C@@H]1N2C(=O)C(=O)N(C2=O)CN3CCC4=CC(=C(C=C4C3)OC)OC
InChI: InChI=1S/C22H29N3O5/c1-14-6-4-5-7-17(14)25-21(27)20(26)24(22(25)28)13-23-9-8-15-10-18(29-2)19(30-3)11-16(15)12-23/h10-11,14,17H,4-9,12-13H2,1-3H3/t14-,17-/m0/s1
SMILES: C1=CC(=CC=C1[N+](=O)[O-])O[C@H]2[C@@H]([C@H]([C@H]([C@@H](O2)CO)O)O)O
InChI: InChI=1S/C12H15NO8/c14-5-8-9(15)10(16)11(17)12(21-8)20-7-3-1-6(2-4-7)13(18)19/h1-4,8-12,14-17H,5H2/t8-,9-,10-,11+,12+/m0/s1
SMILES: CC1=CC(=O)C2=C(C1=O)[C@H](C3=CC[C@H]4[C@@H]([C@@H]3C2)C(=O)N(C4=O)O)C5=CC(=C(C(=C5)I)O)OC
InChI: InChI=1S/C24H20INO7/c1-9-5-16(27)14-8-13-11(3-4-12-19(13)24(31)26(32)23(12)30)18(20(14)21(9)28)10-6-15(25)22(29)17(7-10)33-2/h3,5-7,12-13,18-19,29,32H,4,8H2,1-2H3/t12-,13+,18-,19-/m0/s1
SMILES: C1CC1CN2CC[C@]34[C@@H]5C(=O)[C@H](C[C@]3(C2CC6=C4C(=C(C=C6)O)O5)O)CC7=CC=CC=C7
InChI: InChI=1S/C27H29NO4/c29-20-9-8-18-13-21-27(31)14-19(12-16-4-2-1-3-5-16)23(30)25-26(27,22(18)24(20)32-25)10-11-28(21)15-17-6-7-17/h1-5,8-9,17,19,21,25,29,31H,6-7,10-15H2/t19-,21?,25-,26-,27+/m0/s1
SMILES: CC(=O)N1C=C(C2=CC=CC=C21)[C@@H]3[C@@H]4C[C@H]([C@]3(C(=O)O)NC(=O)C5=CC=CC=C5)C=C4
InChI: InChI=1S/C25H22N2O4/c1-15(28)27-14-20(19-9-5-6-10-21(19)27)22-17-11-12-18(13-17)25(22,24(30)31)26-23(29)16-7-3-2-4-8-16/h2-12,14,17-18,22H,13H2,1H3,(H,26,29)(H,30,31)/t17-,18+,22-,25-/m0/s1
SMILES: CN1CC[C@]23[C@@H]4[C@H]1CC5=C2C(=C(C=C5)O)O[C@H]3[C@H](C=C4)OC(=O)CO[N+](=O)[O-]
InChI: InChI=1S/C19H20N2O7/c1-20-7-6-19-11-3-5-14(27-15(23)9-26-21(24)25)18(19)28-17-13(22)4-2-10(16(17)19)8-12(11)20/h2-5,11-12,14,18,22H,6-9H2,1H3/t11-,12+,14-,18-,19-/m0/s1
SMILES: CC1=C(C=C(C=C1)C(C)(C)C)S[C@H]2CC(=O)[C@H]3OC[C@@H]2O3
InChI: InChI=1S/C17H22O3S/c1-10-5-6-11(17(2,3)4)7-14(10)21-15-8-12(18)16-19-9-13(15)20-16/h5-7,13,15-16H,8-9H2,1-4H3/t13-,15-,16-/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)CCC(=O)O)CSC5=NC=CC=N5
InChI: InChI=1S/C34H35N3O6S/c1-22-29(21-44-34-35-15-4-16-36-34)42-33(43-32(22)25-11-9-23(20-38)10-12-25)28-8-3-7-27(18-28)26-6-2-5-24(17-26)19-37-30(39)13-14-31(40)41/h2-12,15-18,22,29,32-33,38H,13-14,19-21H2,1H3,(H,37,39)(H,40,41)/t22-,29+,32+,33+/m1/s1
SMILES: C/C(=C\C[C@@H]1C(=C)CC[C@@H]2[C@@]1(CCC[C@]2(C)CO)C)/C=C
InChI: InChI=1S/C20H32O/c1-6-15(2)8-10-17-16(3)9-11-18-19(4,14-21)12-7-13-20(17,18)5/h6,8,17-18,21H,1,3,7,9-14H2,2,4-5H3/b15-8+/t17-,18+,19-,20-/m1/s1
SMILES: C[C@H]1CCCC[C@@H]1NC(=O)CN2CCN(CC2)CC3=CC(=C(C=C3C)OC)OC
InChI: InChI=1S/C23H37N3O3/c1-17-7-5-6-8-20(17)24-23(27)16-26-11-9-25(10-12-26)15-19-14-22(29-4)21(28-3)13-18(19)2/h13-14,17,20H,5-12,15-16H2,1-4H3,(H,24,27)/t17-,20-/m0/s1
SMILES: CC1=CC2=C(C=C1)N=C(S2)NC(=O)[C@@H]3CC=CC[C@H]3C(=O)[O-]
InChI: InChI=1S/C16H16N2O3S/c1-9-6-7-12-13(8-9)22-16(17-12)18-14(19)10-4-2-3-5-11(10)15(20)21/h2-3,6-8,10-11H,4-5H2,1H3,(H,20,21)(H,17,18,19)/p-1/t10-,11-/m1/s1
SMILES: CCO[C@H]1[C@@H]([C@H](C=C(O1)C(=O)N2CCOCCOCCOCCOCC2)C3=C(N(N(C3=O)C4=CC=CC=C4)C)C)CCOCCOCCO
InChI: InChI=1S/C35H53N3O11/c1-4-48-35-29(10-14-42-18-21-45-17-13-39)30(32-27(2)36(3)38(34(32)41)28-8-6-5-7-9-28)26-31(49-35)33(40)37-11-15-43-19-22-46-24-25-47-23-20-44-16-12-37/h5-9,26,29-30,35,39H,4,10-25H2,1-3H3/t29-,30+,35-/m1/s1
SMILES: C[C@@]12CCC(=O)C([C@H]1CC[C@]34[C@H]2C[C@@H]5C(C3)[C@]5(C4)C(=O)O)(C)C
InChI: InChI=1S/C20H28O3/c1-17(2)13-4-7-19-9-12-11(20(12,10-19)16(22)23)8-14(19)18(13,3)6-5-15(17)21/h11-14H,4-10H2,1-3H3,(H,22,23)/t11-,12?,13-,14+,18-,19+,20-/m1/s1