EdisonScientific/glyph-datasets huggingface dataset:
SMILES: C=CCSC1=NN2[C@@H]([C@H]3C(=O)CCC=C3NC2=N1)C4=CC=C(C=C4)O
InChI: InChI=1S/C18H18N4O2S/c1-2-10-25-18-20-17-19-13-4-3-5-14(24)15(13)16(22(17)21-18)11-6-8-12(23)9-7-11/h2,4,6-9,15-16,23H,1,3,5,10H2,(H,19,20,21)/t15-,16-/m1/s1
SMILES: C1C2CC3CC1CC(C2)C3=C4[C@@H]5C=C[C@H]4[C@H]6[C@H]5C(=O)N(C6=O)C7=CC(=CC=C7)Cl
InChI: InChI=1S/C25H24ClNO2/c26-16-2-1-3-17(11-16)27-24(28)22-18-4-5-19(23(22)25(27)29)21(18)20-14-7-12-6-13(9-14)10-15(20)8-12/h1-5,11-15,18-19,22-23H,6-10H2/t12?,13?,14?,15?,18-,19+,22-,23-/m0/s1
SMILES: CC1=CC(=CC(=C1O)C)[C@H]2C3=CC[C@H]4[C@@H]([C@@H]3C[C@@H]5[C@]2(C(=O)N(C5=O)C6=CC(=NN6C)C7=C(C8=C(S7)C=CC(=C8)Cl)C)C)C(=O)N(C4=O)C9=CC(=C(C=C9)C(=O)O)O
InChI: InChI=1S/C43H37ClN4O8S/c1-18-12-21(13-19(2)36(18)50)35-24-9-10-26-34(40(53)47(38(26)51)23-7-8-25(41(54)55)31(49)15-23)28(24)16-29-39(52)48(42(56)43(29,35)4)33-17-30(45-46(33)5)37-20(3)27-14-22(44)6-11-32(27)57-37/h6-9,11-15,17,26,28-29,34-35,49-50H,10,16H2,1-5H3,(H,54,55)/t26-,28+,29-,34-,35-,43+/m0/s1
SMILES: C1C[C@@H]2[C@@H]([NH2+][C@@H]([C@H](C1)C2=O)C3=CC4=C(C=C3)OCO4)C5=CC6=C(C=C5)OCO6
InChI: InChI=1S/C22H21NO5/c24-22-14-2-1-3-15(22)21(13-5-7-17-19(9-13)28-11-26-17)23-20(14)12-4-6-16-18(8-12)27-10-25-16/h4-9,14-15,20-21,23H,1-3,10-11H2/p+1/t14-,15+,20+,21-
SMILES: C[C@]12CC[C@H]3C(=CC(=O)[C@@H]4[C@@]3(C[C@@H]([C@@H](C4)O)O)C)[C@@]1(CC[C@@H]2[C@](C)([C@@H](CCC(C)(C)O)OC(=O)C5=CC=CC=C5)O)O
InChI: InChI=1S/C34H48O8/c1-30(2,39)14-13-28(42-29(38)20-9-7-6-8-10-20)33(5,40)27-12-16-34(41)22-17-24(35)23-18-25(36)26(37)19-31(23,3)21(22)11-15-32(27,34)4/h6-10,17,21,23,25-28,36-37,39-41H,11-16,18-19H2,1-5H3/t21-,23+,25+,26-,27-,28+,31+,32+,33+,34+/m0/s1
SMILES: CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)NC(=S)NN)OC(=O)C)OC(=O)C)OC(=O)C
InChI: InChI=1S/C15H23N3O9S/c1-6(19)23-5-10-11(24-7(2)20)12(25-8(3)21)13(26-9(4)22)14(27-10)17-15(28)18-16/h10-14H,5,16H2,1-4H3,(H2,17,18,28)/t10-,11-,12+,13-,14-/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)C5=CC(=CC=C5)[N+](=O)[O-])C6=C(C=C(C=C6OC)O)OC
InChI: InChI=1S/C31H26N2O9/c1-14-9-22(35)21-13-20-18(26(27(21)29(14)36)28-23(41-2)11-17(34)12-24(28)42-3)7-8-19-25(20)31(38)32(30(19)37)15-5-4-6-16(10-15)33(39)40/h4-7,9-12,19-20,25-26,34H,8,13H2,1-3H3/t19-,20+,25-,26-/m0/s1
SMILES: C[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)SC2=CC=CC=C2)OCC3=CC=CC=C3)OCC4=CC=CC=C4)OC[C@@H](CN=[N+]=[N-])O
InChI: InChI=1S/C29H33N3O5S/c1-21-26(36-20-24(33)17-31-32-30)27(34-18-22-11-5-2-6-12-22)28(35-19-23-13-7-3-8-14-23)29(37-21)38-25-15-9-4-10-16-25/h2-16,21,24,26-29,33H,17-20H2,1H3/t21-,24-,26-,27+,28-,29+/m1/s1
SMILES: CC1([C@@H]([C@H]1C(=O)N/N=C\C2=CC=C(C=C2)C#N)C=C(Cl)Cl)C
InChI: InChI=1S/C16H15Cl2N3O/c1-16(2)12(7-13(17)18)14(16)15(22)21-20-9-11-5-3-10(8-19)4-6-11/h3-7,9,12,14H,1-2H3,(H,21,22)/b20-9-/t12-,14+/m1/s1
SMILES: C[C@@H]1CC[C@@H]2[C@@H](C1)O[C@H]3[C@@H]4CC5=C(C[C@H]4C(=O)N3C2(C)C)C=CC=C5OC
InChI: InChI=1S/C23H31NO3/c1-13-8-9-18-20(10-13)27-22-17-12-15-14(6-5-7-19(15)26-4)11-16(17)21(25)24(22)23(18,2)3/h5-7,13,16-18,20,22H,8-12H2,1-4H3/t13-,16-,17-,18-,20-,22+/m1/s1
SMILES: C[C@@]1(CCCC2=C1[C@@H](C[C@]3([C@H]2CCC34OCCO4)C)O[Si](C)(C)C(C)(C)C)[C@@H](CO)O
InChI: InChI=1S/C25H44O5Si/c1-22(2,3)31(6,7)30-19-15-24(5)18(10-12-25(24)28-13-14-29-25)17-9-8-11-23(4,21(17)19)20(27)16-26/h18-20,26-27H,8-16H2,1-7H3/t18-,19+,20+,23+,24-/m0/s1
SMILES: COC1=C(C(=C(C=C1)C(=O)OC[C@@H]2CCCN3[C@@H]2CCCC3)OC)OC
InChI: InChI=1S/C20H29NO5/c1-23-17-10-9-15(18(24-2)19(17)25-3)20(22)26-13-14-7-6-12-21-11-5-4-8-16(14)21/h9-10,14,16H,4-8,11-13H2,1-3H3/t14-,16+/m0/s1
SMILES: CCCCCCCCCCCCCCCCS(=O)(=O)CC(CO[C@H]1C[C@H]([C@@H]([C@H](O1)COC(=O)C2=CC=CC=C2)OC(=O)C3=CC=CC=C3)OC(=O)C4=CC=CC=C4)CS(=O)(=O)CCCCCCCCCCCCCCCC
InChI: InChI=1S/C63H96O12S2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-38-46-76(67,68)51-53(52-77(69,70)47-39-28-26-24-22-20-18-16-14-12-10-8-6-4-2)49-71-59-48-57(74-62(65)55-42-34-30-35-43-55)60(75-63(66)56-44-36-31-37-45-56)58(73-59)50-72-61(64)54-40-32-29-33-41-54/h29-37,40-45,53,57-60H,3-28,38-39,46-52H2,1-2H3/t57-,58-,59-,60+/m1/s1
SMILES: C[C@@H]1[C@@H]2[C@@]34C=C[C@@H](O3)[C@@H]([C@@H]4C(=O)N2[C@@H](CC1=O)C5=CC=CO5)C(=O)NC6=CC=CC=C6
InChI: InChI=1S/C24H22N2O5/c1-13-16(27)12-15(17-8-5-11-30-17)26-21(13)24-10-9-18(31-24)19(20(24)23(26)29)22(28)25-14-6-3-2-4-7-14/h2-11,13,15,18-21H,12H2,1H3,(H,25,28)/t13-,15-,18+,19-,20+,21+,24-/m0/s1
SMILES: C[N+]1(CC[C@@]23CC(=O)C(=C[C@H]2[C@@H]1CC4=C3C(=C(C=C4)OC)O)OC)CC5=CC=CC=C5
InChI: InChI=1S/C26H29NO4/c1-27(16-17-7-5-4-6-8-17)12-11-26-15-21(28)23(31-3)14-19(26)20(27)13-18-9-10-22(30-2)25(29)24(18)26/h4-10,14,19-20H,11-13,15-16H2,1-3H3/p+1/t19-,20-,26+,27?/m0/s1
SMILES: C[C@H]1CCCC[C@@H]1N[C@@H](C)C(=O)NC2=CC=C(C=C2)S(=O)(=O)N3CCOCC3
InChI: InChI=1S/C20H31N3O4S/c1-15-5-3-4-6-19(15)21-16(2)20(24)22-17-7-9-18(10-8-17)28(25,26)23-11-13-27-14-12-23/h7-10,15-16,19,21H,3-6,11-14H2,1-2H3,(H,22,24)/t15-,16-,19-/m0/s1
SMILES: CC1=C2C[C@H]3[C@@H](C[C@]2(CCC1)C)OC(=O)[C@H]3CN4CCN(CC4)C5=CC=C(C=C5)OC
InChI: InChI=1S/C26H36N2O3/c1-18-5-4-10-26(2)16-24-21(15-23(18)26)22(25(29)31-24)17-27-11-13-28(14-12-27)19-6-8-20(30-3)9-7-19/h6-9,21-22,24H,4-5,10-17H2,1-3H3/t21-,22+,24-,26-/m1/s1
SMILES: CN1C(=O)[C@@]2(C[C@H]3[C@@H]4[C@H](CC=C3[C@@H]([C@@]2(C1=O)Cl)C5=CC(=C(C(=C5)I)O)OC)C(=O)N(C4=O)C(=O)N)Cl
InChI: InChI=1S/C23H20Cl2IN3O7/c1-28-19(33)22(24)7-11-9(3-4-10-14(11)18(32)29(17(10)31)21(27)35)15(23(22,25)20(28)34)8-5-12(26)16(30)13(6-8)36-2/h3,5-6,10-11,14-15,30H,4,7H2,1-2H3,(H2,27,35)/t10-,11+,14-,15-,22+,23-/m0/s1
SMILES: COC1=CC=CC2=C1N[C@@H]([C@H]3[C@H]2C=CC3)C4=CC=CC5=CC=CC=C54
InChI: InChI=1S/C23H21NO/c1-25-21-14-6-13-20-17-10-5-12-19(17)22(24-23(20)21)18-11-4-8-15-7-2-3-9-16(15)18/h2-11,13-14,17,19,22,24H,12H2,1H3/t17-,19-,22-/m1/s1
SMILES: CC(C)(C)OC(=O)[C@H]1[C@@H](CC[C@@H]1SC2=CC=C(C=C2)C3=NC=CS3)CN4C(=O)C5=CC=CC=C5N=N4
InChI: InChI=1S/C27H28N4O3S2/c1-27(2,3)34-26(33)23-18(16-31-25(32)20-6-4-5-7-21(20)29-30-31)10-13-22(23)36-19-11-8-17(9-12-19)24-28-14-15-35-24/h4-9,11-12,14-15,18,22-23H,10,13,16H2,1-3H3/t18-,22-,23-/m0/s1
SMILES: CC(C)(C)OC(=O)/C=C\1/C[C@@H]2[C@H](CO[C@@H]([C@@H]2O1)OCC3=CC=CC=C3)OCOC
InChI: InChI=1S/C22H30O7/c1-22(2,3)29-19(23)11-16-10-17-18(27-14-24-4)13-26-21(20(17)28-16)25-12-15-8-6-5-7-9-15/h5-9,11,17-18,20-21H,10,12-14H2,1-4H3/b16-11-/t17-,18+,20-,21+/m1/s1
SMILES: CCC1=C2C(=CC=C1)C(=CN2)C(=O)COC(=O)CN3C(=O)[C@@H]4CCCC[C@H]4C3=O
InChI: InChI=1S/C22H24N2O5/c1-2-13-6-5-9-14-17(10-23-20(13)14)18(25)12-29-19(26)11-24-21(27)15-7-3-4-8-16(15)22(24)28/h5-6,9-10,15-16,23H,2-4,7-8,11-12H2,1H3/t15-,16-/m1/s1
SMILES: CC(=O)[C@H]1C[C@@H]2C[C@@]3([C@H]1N(C2)CCC4=C3NC5=C4C=CC(=C5)OC)C(=O)OC
InChI: InChI=1S/C22H26N2O4/c1-12(25)17-8-13-10-22(21(26)28-3)19-16(6-7-24(11-13)20(17)22)15-5-4-14(27-2)9-18(15)23-19/h4-5,9,13,17,20,23H,6-8,10-11H2,1-3H3/t13-,17-,20+,22-/m1/s1
SMILES: CCOC(=O)C1CC[NH+](CC1)C[C@H]2[C@H]3C[C@@H]4C(=C)CCC[C@]4(C[C@@H]3OC2=O)C
InChI: InChI=1S/C23H35NO4/c1-4-27-21(25)16-7-10-24(11-8-16)14-18-17-12-19-15(2)6-5-9-23(19,3)13-20(17)28-22(18)26/h16-20H,2,4-14H2,1,3H3/p+1/t17-,18+,19-,20+,23+/m1/s1
SMILES: CC(C)OC(=O)[C@@H]1CC=CC[C@H]1C(=O)N2C=CC3=CC=CC=C3[C@H]2C#N
InChI: InChI=1S/C21H22N2O3/c1-14(2)26-21(25)18-10-6-5-9-17(18)20(24)23-12-11-15-7-3-4-8-16(15)19(23)13-22/h3-8,11-12,14,17-19H,9-10H2,1-2H3/t17-,18-,19-/m1/s1
SMILES: CC(C)OCCOC(=O)[C@H]1[C@@H](NC(=O)NC1=C)C2=CC(=CC=C2)Cl
InChI: InChI=1S/C17H21ClN2O4/c1-10(2)23-7-8-24-16(21)14-11(3)19-17(22)20-15(14)12-5-4-6-13(18)9-12/h4-6,9-10,14-15H,3,7-8H2,1-2H3,(H2,19,20,22)/t14-,15+/m1/s1
SMILES: C[C@@H]1C[C@@H]([C@@H](C[NH+]1C)C)[NH2+]CC2=CC=C(C=C2)OC
InChI: InChI=1S/C16H26N2O/c1-12-11-18(3)13(2)9-16(12)17-10-14-5-7-15(19-4)8-6-14/h5-8,12-13,16-17H,9-11H2,1-4H3/p+2/t12-,13-,16+/m1/s1
SMILES: C[C@@H]([C@@H]1[C@H](N(C1=O)[C@@H](C)C2=CC=CC=C2)CSC3=CC=CC=C3)OC(=O)C
InChI: InChI=1S/C22H25NO3S/c1-15(18-10-6-4-7-11-18)23-20(14-27-19-12-8-5-9-13-19)21(22(23)25)16(2)26-17(3)24/h4-13,15-16,20-21H,14H2,1-3H3/t15-,16-,20+,21+/m0/s1
SMILES: C1=CC=C(C=C1)C(=O)[C@@H]2[C@@H]([C@H]2C3=CC=C(C=C3)Cl)C4=CC=C(C=C4)[N+](=O)[O-]
InChI: InChI=1S/C22H16ClNO3/c23-17-10-6-14(7-11-17)19-20(15-8-12-18(13-9-15)24(26)27)21(19)22(25)16-4-2-1-3-5-16/h1-13,19-21H/t19-,20-,21+/m1/s1
SMILES: CC(C)(C)C1=CSC(=N1)NC(=O)[C@@H]2[C@H]3CC[C@@H]([C@@H]2C(=O)O)O3
InChI: InChI=1S/C15H20N2O4S/c1-15(2,3)9-6-22-14(16-9)17-12(18)10-7-4-5-8(21-7)11(10)13(19)20/h6-8,10-11H,4-5H2,1-3H3,(H,19,20)(H,16,17,18)/t7-,8+,10-,11+/m1/s1
SMILES: CC(C)N1C(=O)N(C(=O)C12CC3CCC(C2)N3C[C@H]4CN(C[C@@H]4C5=CC=CC=C5)C(=O)CC(C)(C)C)CC6COC6
InChI: InChI=1S/C33H48N4O4/c1-22(2)37-31(40)36(16-23-20-41-21-23)30(39)33(37)13-26-11-12-27(14-33)35(26)18-25-17-34(29(38)15-32(3,4)5)19-28(25)24-9-7-6-8-10-24/h6-10,22-23,25-28H,11-21H2,1-5H3/t25-,26?,27?,28-,33?/m1/s1
SMILES: C[C@]12CCC[C@@]3([C@H]1C[C@H]4[C@@H](C2)OC(=O)[C@@H]4C[NH2+]CC[NH+]5CCOCC5)CO3
InChI: InChI=1S/C21H34N2O4/c1-20-3-2-4-21(14-26-21)18(20)11-15-16(19(24)27-17(15)12-20)13-22-5-6-23-7-9-25-10-8-23/h15-18,22H,2-14H2,1H3/p+2/t15-,16-,17-,18+,20-,21+/m1/s1
SMILES: C1CCC[NH+](CCC1)[C@@H]2[C@@H](CC3=CC=CC=C23)NS(=O)(=O)C4=CC=CC=C4
InChI: InChI=1S/C22H28N2O2S/c25-27(26,19-12-5-4-6-13-19)23-21-17-18-11-7-8-14-20(18)22(21)24-15-9-2-1-3-10-16-24/h4-8,11-14,21-23H,1-3,9-10,15-17H2/p+1/t21-,22+/m1/s1
SMILES: C[C@]12CC=C3C([C@@H]1CC[C@@H]2C(=O)NC(C)(C)C)CCC4=CC(=O)CCN43
InChI: InChI=1S/C22H32N2O2/c1-21(2,3)23-20(26)18-8-7-17-16-6-5-14-13-15(25)10-12-24(14)19(16)9-11-22(17,18)4/h9,13,16-18H,5-8,10-12H2,1-4H3,(H,23,26)/t16?,17-,18+,22-/m0/s1
SMILES: CC1=CC(=C(C=C1)C)NC(=O)COC(=O)[C@H]2[C@@H]3C[C@@H]4[C@@H]2C(=O)O[C@@H]4C3
InChI: InChI=1S/C19H21NO5/c1-9-3-4-10(2)13(5-9)20-15(21)8-24-18(22)16-11-6-12-14(7-11)25-19(23)17(12)16/h3-5,11-12,14,16-17H,6-8H2,1-2H3,(H,20,21)/t11-,12+,14-,16+,17+/m1/s1
SMILES: CC(=O)O[C@H]1[C@H]2[C@@]3([C@@H](CC(=O)O3)[C@@H](N2C1=O)C(=O)O)C
InChI: InChI=1S/C12H13NO7/c1-4(14)19-8-9-12(2)5(3-6(15)20-12)7(11(17)18)13(9)10(8)16/h5,7-9H,3H2,1-2H3,(H,17,18)/t5-,7+,8-,9-,12-/m0/s1
SMILES: CN1CC[C@@]2(CC3=NC4=CC=CC=C4C(=C3C[C@H]2C1)N)C5=CC(=CC=C5)OC
InChI: InChI=1S/C24H27N3O/c1-27-11-10-24(16-6-5-7-18(12-16)28-2)14-22-20(13-17(24)15-27)23(25)19-8-3-4-9-21(19)26-22/h3-9,12,17H,10-11,13-15H2,1-2H3,(H2,25,26)/t17-,24+/m0/s1
SMILES: CCO[C@@H]1[C@@H]([C@@H](C=C(O1)C(=O)NC2=CC(=C(C=C2)N3C(=O)C4=C(C3=O)C=C(C=C4)Cl)C)C5=CC=CC=C5)CCCO
InChI: InChI=1S/C32H31ClN2O6/c1-3-40-32-24(10-7-15-36)25(20-8-5-4-6-9-20)18-28(41-32)29(37)34-22-12-14-27(19(2)16-22)35-30(38)23-13-11-21(33)17-26(23)31(35)39/h4-6,8-9,11-14,16-18,24-25,32,36H,3,7,10,15H2,1-2H3,(H,34,37)/t24-,25+,32+/m1/s1
SMILES: CC[C@@H]1C(=O)N2CCC[C@H]2C(=O)N([C@H](C(=O)N3CCC(=O)C[C@H]3C(=O)N[C@H](C(=O)O[C@@H]([C@@H](C(=O)N1)NC(=O)C4=C(C=CC=[N+]4CC)[O-])C)C5=CC=CC=C5)CC6=CC=C(C=C6)N(C)C)C
InChI: InChI=1S/C47H58N8O10/c1-7-33-44(61)54-24-12-16-34(54)45(62)52(6)36(26-29-18-20-31(21-19-29)51(4)5)46(63)55-25-22-32(56)27-35(55)41(58)50-39(30-14-10-9-11-15-30)47(64)65-28(3)38(42(59)48-33)49-43(60)40-37(57)17-13-23-53(40)8-2/h9-11,13-15,17-21,23,28,33-36,38-39H,7-8,12,16,22,24-27H2,1-6H3,(H3-,48,49,50,57,58,59,60)/t28-,33-,34+,35+,36+,38+,39+/m1/s1
SMILES: C[C@@]1([C@H](N1S(=O)(=O)C2=CC=CC=C2[N+](=O)[O-])C(=O)NCC(=O)OC(C)(C)C)C#C
InChI: InChI=1S/C18H21N3O7S/c1-6-18(5)15(16(23)19-11-14(22)28-17(2,3)4)20(18)29(26,27)13-10-8-7-9-12(13)21(24)25/h1,7-10,15H,11H2,2-5H3,(H,19,23)/t15-,18+,20?/m1/s1
SMILES: C[C@@H]1CC23C[C@H]([C@]([C@@]([C@]2([C@H]1OC(=O)C3)O)(C)COC(=O)C4=CC=CC=C4)(C)O)O
InChI: InChI=1S/C22H28O7/c1-13-9-21-10-15(23)20(3,26)19(2,22(21,27)17(13)29-16(24)11-21)12-28-18(25)14-7-5-4-6-8-14/h4-8,13,15,17,23,26-27H,9-12H2,1-3H3/t13-,15-,17+,19-,20+,21?,22+/m1/s1
SMILES: C[C@@H]1CCC[C@@H]([C@@H]1C)N2C(=O)C3=CC=CC=C3N=C2S[C@@H](C)C(=O)NC(=O)OC
InChI: InChI=1S/C21H27N3O4S/c1-12-8-7-11-17(13(12)2)24-19(26)15-9-5-6-10-16(15)22-20(24)29-14(3)18(25)23-21(27)28-4/h5-6,9-10,12-14,17H,7-8,11H2,1-4H3,(H,23,25,27)/t12-,13-,14+,17+/m1/s1
SMILES: C1C=C[C@H]2[C@@H]1[C@H](NC3=C2C=CC(=C3Cl)Cl)C4=CC(=CC=C4)[N+](=O)[O-]
InChI: InChI=1S/C18H14Cl2N2O2/c19-15-8-7-14-12-5-2-6-13(12)17(21-18(14)16(15)20)10-3-1-4-11(9-10)22(23)24/h1-5,7-9,12-13,17,21H,6H2/t12-,13+,17+/m0/s1
SMILES: C1C[NH+]2CC3=CC4=C(C=C3[C@H]5[C@H]2C1=C[C@@H]([C@H]5O)O)OCO4
InChI: InChI=1S/C16H17NO4/c18-11-3-8-1-2-17-6-9-4-12-13(21-7-20-12)5-10(9)14(15(8)17)16(11)19/h3-5,11,14-16,18-19H,1-2,6-7H2/p+1/t11-,14-,15+,16+/m0/s1
SMILES: CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)CO[P@@]3(=O)OCCCC[C@@H]4[C@H](O3)[C@H](O[C@H]4N5C=CC(=O)NC5=O)CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C
InChI: InChI=1S/C35H59N4O12PSi2/c1-22-19-39(33(43)37-30(22)41)28-18-24(51-54(10,11)35(5,6)7)25(48-28)20-46-52(44)45-17-13-12-14-23-29(50-52)26(21-47-53(8,9)34(2,3)4)49-31(23)38-16-15-27(40)36-32(38)42/h15-16,19,23-26,28-29,31H,12-14,17-18,20-21H2,1-11H3,(H,36,40,42)(H,37,41,43)/t23-,24+,25-,26-,28-,29+,31-,52-/m1/s1
SMILES: COC1=CC=C(C=C1)CN2[C@@H]([C@]3(C2=O)C[C@H](CN3C(=O)OCC4=CC=CC=C4)OS(=O)(=O)C)C5=CC=C(C=C5)OC
InChI: InChI=1S/C30H32N2O8S/c1-37-24-13-9-21(10-14-24)18-31-27(23-11-15-25(38-2)16-12-23)30(28(31)33)17-26(40-41(3,35)36)19-32(30)29(34)39-20-22-7-5-4-6-8-22/h4-16,26-27H,17-20H2,1-3H3/t26-,27-,30+/m1/s1
SMILES: CCCCCCCCCCCCCCC[C@H]([C@H](CO[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)NC(=O)CCCCCCCCCCCCC)O
InChI: InChI=1S/C38H75NO8/c1-3-5-7-9-11-13-15-16-18-19-21-23-25-27-32(41)31(30-46-38-37(45)36(44)35(43)33(29-40)47-38)39-34(42)28-26-24-22-20-17-14-12-10-8-6-4-2/h31-33,35-38,40-41,43-45H,3-30H2,1-2H3,(H,39,42)/t31-,32+,33+,35-,36-,37+,38+/m0/s1
SMILES: CC(=O)OC[C@H]1[C@H]([C@@H]([C@@H]([C@@H](O1)OC(=O)C)O[C@@H]2[C@H]([C@H]([C@@H]([C@H](O2)COC(=O)C)OC(=O)C)OC(=O)N)OC(=O)C)OC(=O)C)OC(=O)C
InChI: InChI=1S/C27H37NO19/c1-10(29)37-8-17-19(39-12(3)31)21(41-14(5)33)24(25(44-17)43-16(7)35)46-26-23(42-15(6)34)22(47-27(28)36)20(40-13(4)32)18(45-26)9-38-11(2)30/h17-26H,8-9H2,1-7H3,(H2,28,36)/t17-,18+,19+,20+,21-,22-,23-,24-,25+,26+/m0/s1
SMILES: C[C@]12CC[C@@H]3[C@]4(CC[C@@H](C=C4CC[C@]3([C@]1(CC[C@@H]2C5=COC(=O)C=C5)O)O)O)C
InChI: InChI=1S/C24H32O5/c1-21-9-6-17(25)13-16(21)5-11-23(27)19(21)8-10-22(2)18(7-12-24(22,23)28)15-3-4-20(26)29-14-15/h3-4,13-14,17-19,25,27-28H,5-12H2,1-2H3/t17-,18+,19+,21-,22+,23-,24+/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)NC(=O)C4=CN=CC=C4)CSC5=C(C=CC=N5)C(=O)O
InChI: InChI=1S/C31H29N3O6S/c1-19-26(18-41-29-25(30(37)38)8-4-14-33-29)39-31(40-27(19)21-11-9-20(17-35)10-12-21)22-5-2-7-24(15-22)34-28(36)23-6-3-13-32-16-23/h2-16,19,26-27,31,35H,17-18H2,1H3,(H,34,36)(H,37,38)/t19-,26+,27+,31+/m0/s1
SMILES: C[C@@H]1CC(=O)[C@@H]([C@@H]1C[N+](=O)[O-])CC(=O)OCC2=CC3=CC=CC=C3N=C2Cl
InChI: InChI=1S/C19H19ClN2O5/c1-11-6-17(23)14(15(11)9-22(25)26)8-18(24)27-10-13-7-12-4-2-3-5-16(12)21-19(13)20/h2-5,7,11,14-15H,6,8-10H2,1H3/t11-,14-,15-/m1/s1
SMILES: CC1([C@@H]2[C@H]([C@H]([C@@H](O1)OC)OC(=O)NC)OC(=O)N2C)C
InChI: InChI=1S/C12H20N2O6/c1-12(2)8-6(19-11(16)14(8)4)7(9(17-5)20-12)18-10(15)13-3/h6-9H,1-5H3,(H,13,15)/t6-,7+,8-,9+/m0/s1
SMILES: C[C@@H](CCC(=O)OC)[C@H]1CC[C@H]2[C@@]1(CC[C@@H]3[C@@H]2C(=O)[C@@H]([C@H]4[C@@]3(CCCC4)C)Br)C
InChI: InChI=1S/C25H39BrO3/c1-15(8-11-20(27)29-4)16-9-10-17-21-18(12-14-25(16,17)3)24(2)13-6-5-7-19(24)22(26)23(21)28/h15-19,21-22H,5-14H2,1-4H3/t15-,16+,17+,18+,19-,21+,22+,24+,25+/m0/s1
SMILES: CC(=O)O[C@@H]1[C@H]([C@H](O[C@@H]([C@@H]1OC)COCC2=CC=CC=C2)O[N+](=O)[O-])N=[N+]=[N-]
InChI: InChI=1S/C16H20N4O8/c1-10(21)26-15-13(18-19-17)16(28-20(22)23)27-12(14(15)24-2)9-25-8-11-6-4-3-5-7-11/h3-7,12-16H,8-9H2,1-2H3/t12-,13-,14+,15-,16-/m1/s1
SMILES: C[C@@H]1CCCC[C@@H]1NC(=O)COC(=O)C2=CC3=C(C=C2)N=CS3
InChI: InChI=1S/C17H20N2O3S/c1-11-4-2-3-5-13(11)19-16(20)9-22-17(21)12-6-7-14-15(8-12)23-10-18-14/h6-8,10-11,13H,2-5,9H2,1H3,(H,19,20)/t11-,13+/m1/s1
SMILES: C[C@@]12CC[C@H]([C@@]([C@H]1CC3=C([C@H]2CC(=O)NC4CCCC4)N=C(S3)NC5=CC(=CC=C5)O)(C)CO)O
InChI: InChI=1S/C27H37N3O4S/c1-26-11-10-22(33)27(2,15-31)21(26)14-20-24(19(26)13-23(34)28-16-6-3-4-7-16)30-25(35-20)29-17-8-5-9-18(32)12-17/h5,8-9,12,16,19,21-22,31-33H,3-4,6-7,10-11,13-15H2,1-2H3,(H,28,34)(H,29,30)/t19-,21+,22-,26+,27+/m1/s1
SMILES: CCCCCCN([C@@H]1CC(=C[C@@H]([C@H]1O)OC2=C(C=C(C=C2I)C=O)OC)C(=O)NCCO)C(=O)C=CCC
InChI: InChI=1S/C28H39IN2O7/c1-4-6-8-9-12-31(25(34)10-7-5-2)22-16-20(28(36)30-11-13-32)17-23(26(22)35)38-27-21(29)14-19(18-33)15-24(27)37-3/h7,10,14-15,17-18,22-23,26,32,35H,4-6,8-9,11-13,16H2,1-3H3,(H,30,36)/t22-,23+,26+/m1/s1
SMILES: CC1=CC(N2C3=C1C=C(C=C3[C@@]4(C2=O)[C@H](C(=O)NC(=C4C#N)N)C(=O)N)OC)(C)C
InChI: InChI=1S/C21H21N5O4/c1-9-7-20(2,3)26-15-11(9)5-10(30-4)6-12(15)21(19(26)29)13(8-22)16(23)25-18(28)14(21)17(24)27/h5-7,14H,23H2,1-4H3,(H2,24,27)(H,25,28)/t14-,21-/m0/s1
SMILES: CC(C)(C)C1=CC=C(C=C1)CS[C@@H]2CCCC[C@@H]2OC(=O)CCN3CCOCC3
InChI: InChI=1S/C24H37NO3S/c1-24(2,3)20-10-8-19(9-11-20)18-29-22-7-5-4-6-21(22)28-23(26)12-13-25-14-16-27-17-15-25/h8-11,21-22H,4-7,12-18H2,1-3H3/t21-,22+/m0/s1
SMILES: CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1OCCCCCCNC(=O)[C@H](CC2=CC=CC=C2)N)COC(=O)C)OC(=O)C)OC(=O)C
InChI: InChI=1S/C29H43N3O10/c1-18(33)32-25-27(41-21(4)36)26(40-20(3)35)24(17-39-19(2)34)42-29(25)38-15-11-6-5-10-14-31-28(37)23(30)16-22-12-8-7-9-13-22/h7-9,12-13,23-27,29H,5-6,10-11,14-17,30H2,1-4H3,(H,31,37)(H,32,33)/t23-,24+,25+,26+,27+,29+/m0/s1
SMILES: C[C@@]12CCC(=O)C[C@H]1CC[C@@H]3[C@]2(C(=O)C[C@]4([C@@H]3CC[C@@]4(C)O)C)F
InChI: InChI=1S/C20H29FO3/c1-17-8-6-13(22)10-12(17)4-5-15-14-7-9-19(3,24)18(14,2)11-16(23)20(15,17)21/h12,14-15,24H,4-11H2,1-3H3/t12-,14-,15+,17-,18+,19-,20-/m1/s1
SMILES: CC(=O)C1=CC=C(C=C1)N2C(=O)[C@H]3[C@@H]4C=CC5=CC=CC=C5N4[C@H]([C@H]3C2=O)C(=O)C6=CC=C(C=C6)OC
InChI: InChI=1S/C30H24N2O5/c1-17(33)18-7-12-21(13-8-18)31-29(35)25-24-16-11-19-5-3-4-6-23(19)32(24)27(26(25)30(31)36)28(34)20-9-14-22(37-2)15-10-20/h3-16,24-27H,1-2H3/t24-,25-,26-,27+/m0/s1
SMILES: CC[C@@H](CC[C@@H](C)[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)C(=C)C
InChI: InChI=1S/C29H46O2/c1-7-20(18(2)3)9-8-19(4)23-10-11-24-22-17-27(31)26-16-21(30)12-14-29(26,6)25(22)13-15-28(23,24)5/h16,19-20,22-25,27,31H,2,7-15,17H2,1,3-6H3/t19-,20+,22+,23-,24+,25+,27-,28-,29-/m1/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]4[C@@]3(CC5=C(C4)NC6=C5C=C(C=C6)C(C)C)C)C
InChI: InChI=1S/C36H55N/c1-22(2)9-8-10-24(5)30-14-15-31-27-13-12-26-20-34-29(21-36(26,7)32(27)17-18-35(30,31)6)28-19-25(23(3)4)11-16-33(28)37-34/h11,16,19,22-24,26-27,30-32,37H,8-10,12-15,17-18,20-21H2,1-7H3/t24-,26+,27-,30-,31+,32+,35-,36+/m1/s1
SMILES: B(C1=CC(=CC=C1)N2C(=O)[C@H]3CC=C4[C@H]([C@H]3C2=O)C[C@]5(C(=O)N(C(=O)[C@]5([C@H]4C6=CC(=C(C=C6)O)F)Cl)C)Cl)(O)O
InChI: InChI=1S/C27H22BCl2FN2O7/c1-32-24(37)26(29)11-17-15(21(27(26,30)25(32)38)12-5-8-19(34)18(31)9-12)6-7-16-20(17)23(36)33(22(16)35)14-4-2-3-13(10-14)28(39)40/h2-6,8-10,16-17,20-21,34,39-40H,7,11H2,1H3/t16-,17+,20-,21-,26+,27-/m0/s1
SMILES: CC(C)C[C@H]1[C@H]2[C@@H](C(=O)N(C2=O)C3=CC=C(C=C3)F)ON1C4=CC=CC=C4
InChI: InChI=1S/C21H21FN2O3/c1-13(2)12-17-18-19(27-24(17)16-6-4-3-5-7-16)21(26)23(20(18)25)15-10-8-14(22)9-11-15/h3-11,13,17-19H,12H2,1-2H3/t17-,18-,19-/m0/s1
SMILES: CCCCCCCCCCCCCCCCCCCCCCOP(=O)(O)OC1[C@@H]([C@H](C([C@H]([C@H]1O)O)O)O)O
InChI: InChI=1S/C28H57O9P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-36-38(34,35)37-28-26(32)24(30)23(29)25(31)27(28)33/h23-33H,2-22H2,1H3,(H,34,35)/t23?,24-,25+,26-,27-,28?/m1/s1
SMILES: COC1=C(C=C(C=C1)OC2=CC3=C(C=C2)O[C@@]4([C@H](CC(=NOCC5=CC=C(C=C5)[N+](=O)[O-])C6=C[C@@H]([C@H]([C@H]3[C@@H]64)CCCCO)CCCCO)N(CC7=CC8=C(C=C7)OCO8)C(=O)C9CC9)OCC=C)C=O
InChI: InChI=1S/C54H59N3O13/c1-3-24-67-54-50(56(53(61)36-13-14-36)30-35-12-19-48-49(25-35)66-33-65-48)29-45(55-68-32-34-10-15-39(16-11-34)57(62)63)43-27-37(8-4-6-22-58)42(9-5-7-23-59)51(52(43)54)44-28-41(18-21-47(44)70-54)69-40-17-20-46(64-2)38(26-40)31-60/h3,10-12,15-21,25-28,31,36-37,42,50-52,58-59H,1,4-9,13-14,22-24,29-30,32-33H2,2H3/t37-,42+,50-,51+,52+,54+/m0/s1
SMILES: CCO[C@H]1[C@@H](CC(=O)O1)NC(=O)[C@@H]2CCCN2C(=O)[C@H](C(C)C)NC(=O)C3=C(C=NC=C3Cl)Cl
InChI: InChI=1S/C22H28Cl2N4O6/c1-4-33-22-14(8-16(29)34-22)26-19(30)15-6-5-7-28(15)21(32)18(11(2)3)27-20(31)17-12(23)9-25-10-13(17)24/h9-11,14-15,18,22H,4-8H2,1-3H3,(H,26,30)(H,27,31)/t14-,15+,18+,22-/m1/s1
SMILES: COC(=O)[C@H]1[C@H](N[C@@]([C@H]1C(=O)OC)(CC2=CC=CC=C2)C(=O)OC)C3=CC=CC=C3
InChI: InChI=1S/C23H25NO6/c1-28-20(25)17-18(21(26)29-2)23(22(27)30-3,14-15-10-6-4-7-11-15)24-19(17)16-12-8-5-9-13-16/h4-13,17-19,24H,14H2,1-3H3/t17-,18-,19-,23-/m1/s1
SMILES: COC1=C(C=C(C=C1)[C@@H]2[C@H]3CC=C[C@H]3C4=C(C=CC(=C4N2)OC)Cl)[N+](=O)[O-]
InChI: InChI=1S/C20H19ClN2O4/c1-26-16-8-6-11(10-15(16)23(24)25)19-13-5-3-4-12(13)18-14(21)7-9-17(27-2)20(18)22-19/h3-4,6-10,12-13,19,22H,5H2,1-2H3/t12-,13+,19-/m1/s1
SMILES: COC1=CC=C(C=C1)CO[C@@H]2[C@H]([C@H]([C@@H]([C@H]2OCC3=CC=C(C=C3)OC)OCC4=CC=CC=C4)O)COCC5=CC=CC=C5
InChI: InChI=1S/C36H40O7/c1-38-30-17-13-28(14-18-30)23-41-34-32(25-40-21-26-9-5-3-6-10-26)33(37)35(42-22-27-11-7-4-8-12-27)36(34)43-24-29-15-19-31(39-2)20-16-29/h3-20,32-37H,21-25H2,1-2H3/t32-,33+,34+,35-,36-/m0/s1
SMILES: C[C@@H]1CC[C@H]([C@@H](C1)O[S@](=O)C2=C(C=CC3=CC=CC=C32)OC)C(C)C
InChI: InChI=1S/C21H28O3S/c1-14(2)17-11-9-15(3)13-20(17)24-25(22)21-18-8-6-5-7-16(18)10-12-19(21)23-4/h5-8,10,12,14-15,17,20H,9,11,13H2,1-4H3/t15-,17+,20-,25+/m1/s1
SMILES: C[C@H]1[C@@H]([C@@H]2[C@H]([C@@H](O1)OC)OC(O2)(C)C)O[C@H]3[C@@H]([C@H]([C@@H]4[C@H](O3)CO[C@@H](O4)CC5=CC=CC=C5C#N)OC(=O)C6=CC=CC=C6)OC(=O)C7=CC=CC=C7
InChI: InChI=1S/C39H41NO12/c1-22-29(32-34(37(43-4)45-22)52-39(2,3)51-32)50-38-33(49-36(42)24-15-9-6-10-16-24)31(48-35(41)23-13-7-5-8-14-23)30-27(46-38)21-44-28(47-30)19-25-17-11-12-18-26(25)20-40/h5-18,22,27-34,37-38H,19,21H2,1-4H3/t22-,27+,28-,29-,30-,31-,32+,33+,34+,37+,38-/m0/s1
SMILES: C[C@H]1[C@H](N(C1=[N+](C)C)C(C2=CC=CC=C2)C3=CC=CC=C3)C4=CC=CC=C4.[O-]Cl(=O)(=O)=O
InChI: InChI=1S/C25H27N2.ClHO4/c1-19-23(20-13-7-4-8-14-20)27(25(19)26(2)3)24(21-15-9-5-10-16-21)22-17-11-6-12-18-22;2-1(3,4)5/h4-19,23-24H,1-3H3;(H,2,3,4,5)/q+1;/p-1/t19-,23-;/m0./s1
SMILES: COC(=O)[C@H]1[C@H]2C3=C(CCN2C(=O)O[C@@H]1C4=CC=CC=C4)C5=CC=CC=C5N3S(=O)(=O)C6=CC=CC=C6
InChI: InChI=1S/C28H24N2O6S/c1-35-27(31)23-25-24-21(16-17-29(25)28(32)36-26(23)18-10-4-2-5-11-18)20-14-8-9-15-22(20)30(24)37(33,34)19-12-6-3-7-13-19/h2-15,23,25-26H,16-17H2,1H3/t23-,25-,26+/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@@H](CC5=CC=CC=C5)NS(=O)(=O)C6=CC=C(C=C6)C)CN7C=NC8=CC=CC=C87
InChI: InChI=1S/C49H48N4O6S/c1-33-18-24-42(25-19-33)60(56,57)52-44(27-35-10-4-3-5-11-35)48(55)50-29-37-12-8-13-39(26-37)40-14-9-15-41(28-40)49-58-46(30-53-32-51-43-16-6-7-17-45(43)53)34(2)47(59-49)38-22-20-36(31-54)21-23-38/h3-26,28,32,34,44,46-47,49,52,54H,27,29-31H2,1-2H3,(H,50,55)/t34-,44+,46+,47+,49+/m0/s1
SMILES: C[C@@H]1C[NH+]([C@@H]([C@@H]([C@@H]1CC[NH2+]CC2=CC=C(C=C2)OC)CC3=CC=CC=C3)C)C
InChI: InChI=1S/C25H36N2O/c1-19-18-27(3)20(2)25(16-21-8-6-5-7-9-21)24(19)14-15-26-17-22-10-12-23(28-4)13-11-22/h5-13,19-20,24-26H,14-18H2,1-4H3/p+2/t19-,20-,24-,25+/m1/s1
SMILES: C[C@@H]1CCCC[C@@H]1NC(=O)CN2CCN(CC2)CC3=NC4=CC=CC=C4S3
InChI: InChI=1S/C21H30N4OS/c1-16-6-2-3-7-17(16)22-20(26)14-24-10-12-25(13-11-24)15-21-23-18-8-4-5-9-19(18)27-21/h4-5,8-9,16-17H,2-3,6-7,10-15H2,1H3,(H,22,26)/t16-,17+/m1/s1
SMILES: COC1=C(C=CC(=C1)[C@@H]2[C@H](C(=O)NC(=C2C#N)O)[N+]3=CC=CC=C3)O
InChI: InChI=1S/C18H15N3O4/c1-25-14-9-11(5-6-13(14)22)15-12(10-19)17(23)20-18(24)16(15)21-7-3-2-4-8-21/h2-9,15-16H,1H3,(H2-,20,22,23,24)/p+1/t15-,16+/m0/s1
SMILES: C1CSC(SC1)CC2O[C@H]([C@@H](O2)COCC3=CC=CC=C3)COCC4=CC=CC=C4
InChI: InChI=1S/C24H30O4S2/c1-3-8-19(9-4-1)15-25-17-21-22(18-26-16-20-10-5-2-6-11-20)28-23(27-21)14-24-29-12-7-13-30-24/h1-6,8-11,21-24H,7,12-18H2/t21-,22-/m0/s1
SMILES: CC[C@@H](C/C=N/OCCN(C)C)[C@]1(CC[C@H]2[C@H](C1=O)CC[C@H]3[C@@]2(CC[C@@H](C3)O)C)C
InChI: InChI=1S/C25H44N2O3/c1-6-18(11-14-26-30-16-15-27(4)5)25(3)13-10-22-21(23(25)29)8-7-19-17-20(28)9-12-24(19,22)2/h14,18-22,28H,6-13,15-17H2,1-5H3/b26-14+/t18-,19+,20-,21+,22-,24-,25+/m0/s1
SMILES: COC1=C(C=C(C=C1)[C@]23CC4C(=O)C[C@]2([C@]4(C(=O)N3CCSC5=CC=CC=C5)O)C(=O)OC)OC
InChI: InChI=1S/C26H27NO7S/c1-32-20-10-9-16(13-21(20)33-2)25-14-18-19(28)15-24(25,23(30)34-3)26(18,31)22(29)27(25)11-12-35-17-7-5-4-6-8-17/h4-10,13,18,31H,11-12,14-15H2,1-3H3/t18?,24-,25+,26-/m0/s1
SMILES: CC1(OC[C@@H](O1)[C@@H]2[C@H]([C@@H]3[C@H](O2)OC(O3)(C)C)OCC4=C(C=CC(=C4)OC)Br)C
InChI: InChI=1S/C20H27BrO7/c1-19(2)24-10-14(26-19)15-16(17-18(25-15)28-20(3,4)27-17)23-9-11-8-12(22-5)6-7-13(11)21/h6-8,14-18H,9-10H2,1-5H3/t14-,15-,16-,17-,18-/m1/s1
SMILES: CCOC(=O)[C@@H]1[C@H]([C@@H]([C@@](CC1=O)(C)O)C(=O)OCC)C2=CC=CC=C2OC
InChI: InChI=1S/C20H26O7/c1-5-26-18(22)16-13(21)11-20(3,24)17(19(23)27-6-2)15(16)12-9-7-8-10-14(12)25-4/h7-10,15-17,24H,5-6,11H2,1-4H3/t15-,16+,17-,20+/m1/s1