EdisonScientific/glyph-datasets huggingface dataset:
SMILES: C1C=C[C@@H]2[C@H]1[C@@H](NC3=C2C=C(C=C3Cl)[N+](=O)[O-])C4=CC(=CC=C4)F
InChI: InChI=1S/C18H14ClFN2O2/c19-16-9-12(22(23)24)8-15-13-5-2-6-14(13)17(21-18(15)16)10-3-1-4-11(20)7-10/h1-5,7-9,13-14,17,21H,6H2/t13-,14+,17+/m1/s1
SMILES: CC(C)C[C@@H](C(=O)N)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC1CCCCC1)NC(=O)[C@H]2CCCC[C@@H]2C(=O)O
InChI: InChI=1S/C27H44N4O8/c1-15(2)12-19(23(28)34)29-26(37)21(14-22(32)33)31-25(36)20(13-16-8-4-3-5-9-16)30-24(35)17-10-6-7-11-18(17)27(38)39/h15-21H,3-14H2,1-2H3,(H2,28,34)(H,29,37)(H,30,35)(H,31,36)(H,32,33)(H,38,39)/t17-,18-,19-,20-,21-/m0/s1
SMILES: CCOC(=O)/C=C/CCC[C@@H](C)[C@H]1CC[C@@H]\2[C@@]1(CCC/C2=C\C=C/3\C[C@H](C[C@@H](C3=C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C
InChI: InChI=1S/C41H72O4Si2/c1-15-43-38(42)22-18-16-17-20-30(2)35-25-26-36-32(21-19-27-41(35,36)10)23-24-33-28-34(44-46(11,12)39(4,5)6)29-37(31(33)3)45-47(13,14)40(7,8)9/h18,22-24,30,34-37H,3,15-17,19-21,25-29H2,1-2,4-14H3/b22-18+,32-23+,33-24-/t30-,34-,35-,36+,37+,41-/m1/s1
SMILES: C1CC1[C@@]2([C@@H]([C@@H]([C@H](C(=N2)C(=C=N)C#N)C#N)C3=CC=CC=C3F)[N+]4=CC=CC=C4)O
InChI: InChI=1S/C23H19FN5O/c24-19-7-3-2-6-17(19)20-18(14-27)21(15(12-25)13-26)28-23(30,16-8-9-16)22(20)29-10-4-1-5-11-29/h1-7,10-11,16,18,20,22,25,30H,8-9H2/q+1/t18-,20-,22-,23+/m1/s1
SMILES: CC/C=C(\C)/C([C@@]12[C@@H](O1)[C@@H](OC2=O)C)O[Si](C)(C)C
InChI: InChI=1S/C14H24O4Si/c1-7-8-9(2)11(18-19(4,5)6)14-12(17-14)10(3)16-13(14)15/h8,10-12H,7H2,1-6H3/b9-8+/t10-,11?,12-,14-/m0/s1
SMILES: CC1=C(C(=CC=C1)NC(=O)[C@H]2[C@H]3C=C[C@@H]([C@@H]2C(=O)O)C34CC4)C
InChI: InChI=1S/C19H21NO3/c1-10-4-3-5-14(11(10)2)20-17(21)15-12-6-7-13(16(15)18(22)23)19(12)8-9-19/h3-7,12-13,15-16H,8-9H2,1-2H3,(H,20,21)(H,22,23)/t12-,13+,15+,16+/m1/s1
SMILES: CCCCC(=O)OC[C@@]1(C[C@@]23[C@@H]1[C@@H](C[C@H]2[C@@H]4C[C@@H](C5=CC(=O)C=C[C@@]5([C@]4([C@H](C3)O)F)C)F)C)O
InChI: InChI=1S/C27H36F2O5/c1-4-5-6-22(32)34-14-26(33)13-25-12-21(31)27(29)18(17(25)9-15(2)23(25)26)11-20(28)19-10-16(30)7-8-24(19,27)3/h7-8,10,15,17-18,20-21,23,31,33H,4-6,9,11-14H2,1-3H3/t15-,17+,18+,20+,21+,23+,24+,25-,26-,27+/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)OCOC5=CC=C(C=C5)Cl)C)C
InChI: InChI=1S/C34H51ClO2/c1-23(2)7-6-8-24(3)30-15-16-31-29-14-9-25-21-28(37-22-36-27-12-10-26(35)11-13-27)17-19-33(25,4)32(29)18-20-34(30,31)5/h9-13,23-24,28-32H,6-8,14-22H2,1-5H3/t24-,28+,29+,30-,31-,32-,33+,34-/m1/s1
SMILES: C[C@@H]1CC[C@H]([C@@H](C1)O[C@H]2C[C@H]([C@H]([C@H](O2)COCC3=CC=CC=C3)OCC4=CC=CC=C4)OCC5=CC=CC=C5)C(C)C
InChI: InChI=1S/C37H48O5/c1-27(2)32-20-19-28(3)21-33(32)41-36-22-34(39-24-30-15-9-5-10-16-30)37(40-25-31-17-11-6-12-18-31)35(42-36)26-38-23-29-13-7-4-8-14-29/h4-18,27-28,32-37H,19-26H2,1-3H3/t28-,32+,33-,34-,35-,36-,37-/m1/s1
SMILES: C1CN(CC[NH+]1CC2=CC=CC=C2Cl)C(=O)[C@H]3[C@H]4C[C@@H]([C@@H]3C(=O)[O-])C=C4
InChI: InChI=1S/C20H23ClN2O3/c21-16-4-2-1-3-15(16)12-22-7-9-23(10-8-22)19(24)17-13-5-6-14(11-13)18(17)20(25)26/h1-6,13-14,17-18H,7-12H2,(H,25,26)/t13-,14+,17+,18+/m1/s1
SMILES: C1C=C2[C@@H](C[C@H]3C(=O)N(C(=O)[C@]3([C@H]2C4=C(C=CC(=C4)OC(F)(F)F)O)C5=CC=C(C=C5)Cl)NC6=C(C=C(C=N6)C(F)(F)F)Cl)[C@@H]7[C@H]1C(=O)N(C7=O)O
InChI: InChI=1S/C33H22Cl2F6N4O7/c34-15-3-1-13(2-4-15)31-21(28(48)44(30(31)50)43-26-22(35)9-14(12-42-26)32(36,37)38)11-19-17(6-7-18-24(19)29(49)45(51)27(18)47)25(31)20-10-16(5-8-23(20)46)52-33(39,40)41/h1-6,8-10,12,18-19,21,24-25,46,51H,7,11H2,(H,42,43)/t18-,19+,21-,24-,25+,31+/m0/s1
SMILES: C[C@]12CC[C@@H](C[C@@H]1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3C[C@@H](C4=O)CO)C)O
InChI: InChI=1S/C20H32O3/c1-19-7-5-14(22)10-13(19)3-4-15-16(19)6-8-20(2)17(15)9-12(11-21)18(20)23/h12-17,21-22H,3-11H2,1-2H3/t12-,13+,14+,15-,16+,17+,19+,20+/m1/s1
SMILES: CC1=CC(=C(C=C1)N(CC2=NN(N=N2)C)[C@@H]3[C@H]([C@@](OC4=C3C=C(C=C4)N)(C)C(OC)OC)O)C
InChI: InChI=1S/C24H32N6O4/c1-14-7-9-18(15(2)11-14)30(13-20-26-28-29(4)27-20)21-17-12-16(25)8-10-19(17)34-24(3,22(21)31)23(32-5)33-6/h7-12,21-23,31H,13,25H2,1-6H3/t21-,22+,24-/m0/s1
SMILES: C1C=C[C@@H]2[C@@H]1/C(=N\NC3=C(C=C(C=C3Cl)Cl)Cl)/C2
InChI: InChI=1S/C13H11Cl3N2/c14-8-5-10(15)13(11(16)6-8)18-17-12-4-7-2-1-3-9(7)12/h1-2,5-7,9,18H,3-4H2/b17-12-/t7-,9+/m0/s1
SMILES: C1[C@H]([C@H](N(C(=O)N(N1C(=O)CCC2=CC=CC=C2)CC3=CC=C(C=C3)O)CC4=CC=C(C=C4)O)CC5=CC=CC=C5)O
InChI: InChI=1S/C34H35N3O5/c38-29-16-11-27(12-17-29)22-35-31(21-26-9-5-2-6-10-26)32(40)24-36(33(41)20-15-25-7-3-1-4-8-25)37(34(35)42)23-28-13-18-30(39)19-14-28/h1-14,16-19,31-32,38-40H,15,20-24H2/t31-,32-/m1/s1
SMILES: CCC[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4[C@@]3(CCCC4)C)C
InChI: InChI=1S/C24H42/c1-5-8-17(2)20-12-13-21-19-11-10-18-9-6-7-15-23(18,3)22(19)14-16-24(20,21)4/h17-22H,5-16H2,1-4H3/t17-,18?,19+,20-,21+,22+,23+,24-/m1/s1
SMILES: C1CCCC(CC1)N([C@@H]2CC(=C[C@@H]([C@H]2O)OC3=CC=CC=C3I)C(=O)NCCO)C(=O)CC4CCCC4
InChI: InChI=1S/C29H41IN2O5/c30-23-13-7-8-14-25(23)37-26-19-21(29(36)31-15-16-33)18-24(28(26)35)32(22-11-3-1-2-4-12-22)27(34)17-20-9-5-6-10-20/h7-8,13-14,19-20,22,24,26,28,33,35H,1-6,9-12,15-18H2,(H,31,36)/t24-,26+,28+/m1/s1
SMILES: COC1=C(C(=CC(=C1)[C@@H]2[C@H]3[C@@H](C[C@@H]4C2=CC[C@H]5[C@@H]4C(=O)N(C5=O)C6=CC=C(C=C6)N7CCOCC7)C(=O)N(C3=O)C8=CC=C(C=C8)N9CCOCC9)Cl)O
InChI: InChI=1S/C41H41ClN4O8/c1-52-33-21-23(20-32(42)37(33)47)34-28-10-11-29-35(40(50)45(38(29)48)26-6-2-24(3-7-26)43-12-16-53-17-13-43)30(28)22-31-36(34)41(51)46(39(31)49)27-8-4-25(5-9-27)44-14-18-54-19-15-44/h2-10,20-21,29-31,34-36,47H,11-19,22H2,1H3/t29-,30+,31+,34-,35-,36+/m0/s1
SMILES: CC(=CC[C@]12C[C@H](N([C@H]1N(C3=CC=CC=C23)S(=O)(=O)C4=CC=CC=C4)C(=O)OC)C(=O)O)C
InChI: InChI=1S/C24H26N2O6S/c1-16(2)13-14-24-15-20(21(27)28)25(23(29)32-3)22(24)26(19-12-8-7-11-18(19)24)33(30,31)17-9-5-4-6-10-17/h4-13,20,22H,14-15H2,1-3H3,(H,27,28)/t20-,22-,24+/m0/s1
SMILES: C[C@@H]1CCC[C@H]([C@@H]1C)NC(=O)[C@@H](C)N(C)CC(=O)NC(C)(C)C
InChI: InChI=1S/C18H35N3O2/c1-12-9-8-10-15(13(12)2)19-17(23)14(3)21(7)11-16(22)20-18(4,5)6/h12-15H,8-11H2,1-7H3,(H,19,23)(H,20,22)/t12-,13-,14-,15-/m1/s1
SMILES: CC(C)[C@H]1[C@@H]2[C@H](C(=O)N(C2=O)CC3=CC=CC=C3Cl)[C@@]4(N1)C5=C(C=CC(=C5)Cl)NC4=O
InChI: InChI=1S/C23H21Cl2N3O3/c1-11(2)19-17-18(21(30)28(20(17)29)10-12-5-3-4-6-15(12)25)23(27-19)14-9-13(24)7-8-16(14)26-22(23)31/h3-9,11,17-19,27H,10H2,1-2H3,(H,26,31)/t17-,18+,19-,23-/m0/s1
SMILES: CCOC(=O)[C@@H]1[C@H](N=C(NC1=O)N2CCN(CC2)C3=CC=CC=C3)C4=CC=CC=C4
InChI: InChI=1S/C23H26N4O3/c1-2-30-22(29)19-20(17-9-5-3-6-10-17)24-23(25-21(19)28)27-15-13-26(14-16-27)18-11-7-4-8-12-18/h3-12,19-20H,2,13-16H2,1H3,(H,24,25,28)/t19-,20-/m1/s1
SMILES: C1=CC(=CN=C1)C(=O)OC2[C@@H]([C@@H](C([C@H]([C@@H]2O)O)OC(=O)C3=CN=CC=C3)O)O
InChI: InChI=1S/C18H18N2O8/c21-11-13(23)16(28-18(26)10-4-2-6-20-8-10)14(24)12(22)15(11)27-17(25)9-3-1-5-19-7-9/h1-8,11-16,21-24H/t11-,12-,13-,14+,15?,16?/m0/s1
SMILES: COC1=CC(=CC(=C1O)OC)[C@H]2C3=CC[C@H]4[C@@H]([C@@H]3C[C@@H]5[C@]2(C(=O)N(C5=O)NC6=CC=C(C=C6)F)C7=CC=C(C=C7)Cl)C(=O)N(C4=O)C8=CC=C(C=C8)C9=NC1=CC=CC=C1O9
InChI: InChI=1S/C47H36ClFN4O8/c1-59-37-21-25(22-38(60-2)41(37)54)40-31-19-20-32-39(45(57)52(43(32)55)30-17-7-24(8-18-30)42-50-35-5-3-4-6-36(35)61-42)33(31)23-34-44(56)53(51-29-15-13-28(49)14-16-29)46(58)47(34,40)26-9-11-27(48)12-10-26/h3-19,21-22,32-34,39-40,51,54H,20,23H2,1-2H3/t32-,33+,34-,39-,40-,47+/m0/s1
SMILES: CCOC(=O)N(CC1=CC2=C(C=C1)OCO2)[C@H]3CC(=NOC(C)(C)C)C4=C[C@@H]([C@H]([C@H]5[C@@H]4[C@@]3(OC6=C5C=C(C=C6)OC(=O)NCC7=CC=CC=C7)OCC=C)CCCCO)CCCCO
InChI: InChI=1S/C50H63N3O11/c1-6-25-61-50-44(53(48(57)58-7-2)31-34-19-21-42-43(26-34)60-32-59-42)29-40(52-64-49(3,4)5)38-27-35(17-11-13-23-54)37(18-12-14-24-55)45(46(38)50)39-28-36(20-22-41(39)63-50)62-47(56)51-30-33-15-9-8-10-16-33/h6,8-10,15-16,19-22,26-28,35,37,44-46,54-55H,1,7,11-14,17-18,23-25,29-32H2,2-5H3,(H,51,56)/t35-,37+,44-,45+,46+,50+/m0/s1
SMILES: CCCN(CCC)C(=O)[C@@H]([C@H]1[C@H](CC(O1)(C(=O)OCC)O)O)O
InChI: InChI=1S/C15H27NO7/c1-4-7-16(8-5-2)13(19)11(18)12-10(17)9-15(21,23-12)14(20)22-6-3/h10-12,17-18,21H,4-9H2,1-3H3/t10-,11+,12+,15?/m0/s1
SMILES: CCOC(=O)[C@H]1[C@](C2=C(O1)C=CC(=C2)Cl)(C3=C(C(=CC=C3)Cl)Cl)O
InChI: InChI=1S/C17H13Cl3O4/c1-2-23-16(21)15-17(22,10-4-3-5-12(19)14(10)20)11-8-9(18)6-7-13(11)24-15/h3-8,15,22H,2H2,1H3/t15-,17+/m0/s1
SMILES: CC1(COC(=O)[C@@H]1OC(=O)C=CC2=CC=CC=C2C(=O)O[C@@H]3CC(=C[C@@H]4[C@H]3OCO4)C(=O)N(C)[C@H](CC5=CC=CC=C5)C(=O)N[C@@H](CCC(=O)OC(C)(C)C)CO)C
InChI: InChI=1S/C43H52N2O13/c1-42(2,3)58-35(48)19-17-29(23-46)44-38(49)31(20-26-12-8-7-9-13-26)45(6)39(50)28-21-32-36(55-25-54-32)33(22-28)56-40(51)30-15-11-10-14-27(30)16-18-34(47)57-37-41(52)53-24-43(37,4)5/h7-16,18,21,29,31-33,36-37,46H,17,19-20,22-25H2,1-6H3,(H,44,49)/t29-,31+,32+,33+,36+,37-/m0/s1
SMILES: C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2=O)CCC4=CC(=C(C=C34)CN5CCNCC(SSC(C5)(C)C)(C)C)OC
InChI: InChI=1S/C30H46N2O2S2/c1-28(2)18-31-13-14-32(19-29(3,4)36-35-28)17-21-15-24-20(16-26(21)34-6)7-8-23-22(24)11-12-30(5)25(23)9-10-27(30)33/h15-16,22-23,25,31H,7-14,17-19H2,1-6H3/t22-,23+,25-,30-/m0/s1
SMILES: CO[C@@H]1[C@H]([C@H]([C@@H]([C@H](O1)COCC2=CC=CC=C2)OCC3=CC=CC=C3)O)O
InChI: InChI=1S/C21H26O6/c1-24-21-19(23)18(22)20(26-13-16-10-6-3-7-11-16)17(27-21)14-25-12-15-8-4-2-5-9-15/h2-11,17-23H,12-14H2,1H3/t17-,18-,19+,20-,21+/m1/s1
SMILES: C1C=C[C@H]2[C@H]1CN3[C@@H]([C@@H]4C[C@H]([C@H]([C@H]4C5=CC(=CC2=C53)Cl)Cl)SC6=CC=CC=C6[N+](=O)[O-])C(=O)O
InChI: InChI=1S/C25H22Cl2N2O4S/c26-13-8-15-14-5-3-4-12(14)11-28-23(15)16(9-13)21-17(24(28)25(30)31)10-20(22(21)27)34-19-7-2-1-6-18(19)29(32)33/h1-3,5-9,12,14,17,20-22,24H,4,10-11H2,(H,30,31)/t12-,14+,17-,20-,21+,22-,24+/m1/s1
SMILES: CC1=C2[C@H](C(=O)[C@@]3([C@H](C[C@@H]4[C@](C3[C@@H]([C@@](C2(C)C)(C[C@@H]1OC(=O)C(C(C5=CC=CC=C5)NC(=O)C6=CC=CC=C6)O)O)OC(=O)C7=CC=CC=C7)(CO4)OC(=O)C)O)C)OC(=O)[11CH3]
InChI: InChI=1S/C47H51NO14/c1-25-31(60-43(56)36(52)35(28-16-10-7-11-17-28)48-41(54)29-18-12-8-13-19-29)23-47(57)40(61-42(55)30-20-14-9-15-21-30)38-45(6,32(51)22-33-46(38,24-58-33)62-27(3)50)39(53)37(59-26(2)49)34(25)44(47,4)5/h7-21,31-33,35-38,40,51-52,57H,22-24H2,1-6H3,(H,48,54)/t31-,32-,33+,35?,36?,37+,38?,40-,45+,46-,47+/m0/s1/i2-1
SMILES: CC(C)(C)[Si](C)(C)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC(=C2/C=C/C(=O)OC)C(=O)N)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C
InChI: InChI=1S/C31H59N3O7Si3/c1-29(2,3)42(11,12)38-19-22-25(40-43(13,14)30(4,5)6)26(41-44(15,16)31(7,8)9)28(39-22)34-20-33-24(27(32)36)21(34)17-18-23(35)37-10/h17-18,20,22,25-26,28H,19H2,1-16H3,(H2,32,36)/b18-17+/t22-,25-,26-,28-/m1/s1
SMILES: C[C@H]\1[C@H]([NH2+][C@@H](C/C1=N/O)C2=CC=CO2)C3=CC=CO3
InChI: InChI=1S/C14H16N2O3/c1-9-10(16-17)8-11(12-4-2-6-18-12)15-14(9)13-5-3-7-19-13/h2-7,9,11,14-15,17H,8H2,1H3/p+1/b16-10-/t9-,11+,14+/m1/s1
SMILES: CC1=CC=C(C=C1)N2C(=S)N[C@@H]3[C@@H]([C@@]2(OC4=CC=CC=C34)C)C(=O)NC5=CC=CC=C5
InChI: InChI=1S/C25H23N3O2S/c1-16-12-14-18(15-13-16)28-24(31)27-22-19-10-6-7-11-20(19)30-25(28,2)21(22)23(29)26-17-8-4-3-5-9-17/h3-15,21-22H,1-2H3,(H,26,29)(H,27,31)/t21-,22+,25+/m1/s1
SMILES: C1=CC(=CC(=C1)C2=CC(=CC(=C2)O[C@H]3[C@@H]([C@@H]([C@H]([C@@H](O3)CO)O)O)O)C(=O)CCCCC(=O)C4=CC(=CC(=C4)C5=CC=CC(=C5)CC(=O)O)O[C@H]6[C@@H]([C@@H]([C@H]([C@@H](O6)CO)O)O)O)CC(=O)O
InChI: InChI=1S/C46H50O18/c47-21-35-39(55)41(57)43(59)45(63-35)61-31-17-27(25-7-3-5-23(11-25)13-37(51)52)15-29(19-31)33(49)9-1-2-10-34(50)30-16-28(26-8-4-6-24(12-26)14-38(53)54)18-32(20-30)62-46-44(60)42(58)40(56)36(22-48)64-46/h3-8,11-12,15-20,35-36,39-48,55-60H,1-2,9-10,13-14,21-22H2,(H,51,52)(H,53,54)/t35-,36-,39-,40-,41+,42+,43+,44+,45+,46+/m0/s1
SMILES: CC1([C@@H]2C[C@H]1[C@H]([C@H](C2)NS(=O)(=O)C3=CC=CC=C3)CCOC4CCCCO4)C
InChI: InChI=1S/C22H33NO4S/c1-22(2)16-14-19(22)18(11-13-27-21-10-6-7-12-26-21)20(15-16)23-28(24,25)17-8-4-3-5-9-17/h3-5,8-9,16,18-21,23H,6-7,10-15H2,1-2H3/t16-,18-,19+,20+,21?/m1/s1
SMILES: CC(=O)OC[C@@H]1[C@H]([C@@H]([C@@H]([C@@H](O1)SS(=O)(=O)C)OC(=O)C)OC(=O)C)OC(=O)C
InChI: InChI=1S/C15H22O11S2/c1-7(16)22-6-11-12(23-8(2)17)13(24-9(3)18)14(25-10(4)19)15(26-11)27-28(5,20)21/h11-15H,6H2,1-5H3/t11-,12-,13+,14+,15+/m1/s1
SMILES: C#C[C@@H]1[C@@H]([C@H]([C@H]([C@H](O1)COCC2=CC=CC=C2)OCC3=CC=CC=C3)OCC4=CC=CC=C4)OCC5=CC=CC=C5
InChI: InChI=1S/C36H36O5/c1-2-32-34(38-24-29-17-9-4-10-18-29)36(40-26-31-21-13-6-14-22-31)35(39-25-30-19-11-5-12-20-30)33(41-32)27-37-23-28-15-7-3-8-16-28/h1,3-22,32-36H,23-27H2/t32-,33-,34+,35+,36-/m1/s1
SMILES: COC1=CC=C(C=C1)[C@H]2[C@@H]3[C@@H](C(=O)N(C3=O)C4=CC=C(C=C4)C#N)N5N2CCC5
InChI: InChI=1S/C22H20N4O3/c1-29-17-9-5-15(6-10-17)19-18-20(25-12-2-11-24(19)25)22(28)26(21(18)27)16-7-3-14(13-23)4-8-16/h3-10,18-20H,2,11-12H2,1H3/t18-,19+,20+/m1/s1
SMILES: CC1=CC=C(C=C1)S(=O)(=O)OCC[C@H]2[C@@H](N(C(O2)(C)C)C(=O)OCC3=CC=CC=C3)CC(C)C
InChI: InChI=1S/C26H35NO6S/c1-19(2)17-23-24(15-16-32-34(29,30)22-13-11-20(3)12-14-22)33-26(4,5)27(23)25(28)31-18-21-9-7-6-8-10-21/h6-14,19,23-24H,15-18H2,1-5H3/t23-,24-/m0/s1
SMILES: C[C@@H]1CCCC[C@]12C(=O)N(C(=O)N2)CC(=O)C3=CC=C(C=C3)C4CCCCC4
InChI: InChI=1S/C23H30N2O3/c1-16-7-5-6-14-23(16)21(27)25(22(28)24-23)15-20(26)19-12-10-18(11-13-19)17-8-3-2-4-9-17/h10-13,16-17H,2-9,14-15H2,1H3,(H,24,28)/t16-,23-/m1/s1
SMILES: C[C@@H]1CCC[C@H]([C@@H]1C)N2C[C@@H](CC2=O)C(=O)OCC3=NN=C(O3)C4=CC=CC=C4
InChI: InChI=1S/C22H27N3O4/c1-14-7-6-10-18(15(14)2)25-12-17(11-20(25)26)22(27)28-13-19-23-24-21(29-19)16-8-4-3-5-9-16/h3-5,8-9,14-15,17-18H,6-7,10-13H2,1-2H3/t14-,15-,17-,18-/m1/s1
SMILES: CN1[C@H]2C[C@@H](C[C@@H]1[C@H](C2)OC(=O)/C=C/C3=CC(=C(C(=C3)OC)OC)OC)OC(=O)C4=CC(=C(C(=C4)OC)OC)OC
InChI: InChI=1S/C30H37NO10/c1-31-19-14-20(40-30(33)18-12-25(36-4)29(39-7)26(13-18)37-5)16-21(31)22(15-19)41-27(32)9-8-17-10-23(34-2)28(38-6)24(11-17)35-3/h8-13,19-22H,14-16H2,1-7H3/b9-8+/t19-,20-,21+,22-/m0/s1
SMILES: [C@@H]12[C@@H]([C@H](O[C@H]1Cl)Cl)[C@]3(C(=C([C@@]2(C3(Cl)Cl)Cl)Cl)Cl)Cl
InChI: InChI=1S/C9H4Cl8O/c10-3-4(11)8(15)2-1(5(12)18-6(2)13)7(3,14)9(8,16)17/h1-2,5-6H/t1-,2+,5-,6+,7+,8-
SMILES: CC1=CC=C(C=C1)CN2C[C@@]34C=C[C@@H](O3)[C@H]([C@@H]4C2=O)C(=O)O
InChI: InChI=1S/C17H17NO4/c1-10-2-4-11(5-3-10)8-18-9-17-7-6-12(22-17)13(16(20)21)14(17)15(18)19/h2-7,12-14H,8-9H2,1H3,(H,20,21)/t12-,13-,14-,17-/m1/s1
SMILES: C[C@@H]1CCCC[C@H]1NC(=O)COC(=O)C2=C(C=C(C=C2)Cl)[N+](=O)[O-]
InChI: InChI=1S/C16H19ClN2O5/c1-10-4-2-3-5-13(10)18-15(20)9-24-16(21)12-7-6-11(17)8-14(12)19(22)23/h6-8,10,13H,2-5,9H2,1H3,(H,18,20)/t10-,13-/m1/s1
SMILES: CC(=O)O[C@H]1C[C@@H](O[C@@H]1COP(=O)(O)O)N2C=NC3=C(N=C(N=C32)Cl)N
InChI: InChI=1S/C12H15ClN5O7P/c1-5(19)24-6-2-8(25-7(6)3-23-26(20,21)22)18-4-15-9-10(14)16-12(13)17-11(9)18/h4,6-8H,2-3H2,1H3,(H2,14,16,17)(H2,20,21,22)/t6-,7+,8+/m0/s1
SMILES: C1=CC=C(C=C1)COC[C@@H]2[C@@H]([C@@H]([C@H]([C@@H](O2)SC3=CC=CC=C3)O)O)OCC4=CC=CC=C4
InChI: InChI=1S/C26H28O5S/c27-23-24(28)26(32-21-14-8-3-9-15-21)31-22(18-29-16-19-10-4-1-5-11-19)25(23)30-17-20-12-6-2-7-13-20/h1-15,22-28H,16-18H2/t22-,23-,24-,25+,26+/m1/s1
SMILES: CC1=CC=C(C=C1)[C@@H](C2=CC=CS2)[NH2+]CC(=O)N[C@H]3CS(=O)(=O)C[C@@H]3Cl
InChI: InChI=1S/C18H21ClN2O3S2/c1-12-4-6-13(7-5-12)18(16-3-2-8-25-16)20-9-17(22)21-15-11-26(23,24)10-14(15)19/h2-8,14-15,18,20H,9-11H2,1H3,(H,21,22)/p+1/t14-,15-,18-/m0/s1
SMILES: CC(=C)C[C@H]1[C@@]23C=C[C@@H](O2)[C@@H]([C@@H]3C(=O)N1C4=CC=C(C=C4)F)C(=O)[O-]
InChI: InChI=1S/C19H18FNO4/c1-10(2)9-14-19-8-7-13(25-19)15(18(23)24)16(19)17(22)21(14)12-5-3-11(20)4-6-12/h3-8,13-16H,1,9H2,2H3,(H,23,24)/p-1/t13-,14+,15+,16-,19-/m1/s1
SMILES: CC(=O)N[C@H]([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)OC)OCC2=CC=CC=C2)OCC3=CC=CC=C3)OCC4=CC=CC=C4)C(=O)OCC5=CC=CC=C5
InChI: InChI=1S/C38H41NO8/c1-27(40)39-32(37(41)46-26-31-21-13-6-14-22-31)33-34(43-23-28-15-7-3-8-16-28)35(44-24-29-17-9-4-10-18-29)36(38(42-2)47-33)45-25-30-19-11-5-12-20-30/h3-22,32-36,38H,23-26H2,1-2H3,(H,39,40)/t32-,33-,34-,35+,36-,38+/m1/s1
SMILES: C[C@@H]1[C@H]\2C[C@@H](C1(C)C)[C@@H](/C2=N\O)C[NH+](C)C
InChI: InChI=1S/C13H24N2O/c1-8-9-6-11(13(8,2)3)10(7-15(4)5)12(9)14-16/h8-11,16H,6-7H2,1-5H3/p+1/b14-12-/t8-,9-,10+,11-/m1/s1
SMILES: CC/C=C\C[C@H]([C@H]1[C@@H](O1)/C=C\CCCCCCCC(=O)OC)O
InChI: InChI=1S/C19H32O4/c1-3-4-10-13-16(20)19-17(23-19)14-11-8-6-5-7-9-12-15-18(21)22-2/h4,10-11,14,16-17,19-20H,3,5-9,12-13,15H2,1-2H3/b10-4-,14-11-/t16-,17+,19+/m1/s1
SMILES: CCN1CC=C2[C@H](C1)[C@]3(C4=CC=CC=C4N(C3=O)CC=C)C(=C(C2(C#N)C#N)N)C#N
InChI: InChI=1S/C24H22N6O/c1-3-10-30-20-8-6-5-7-17(20)24(22(30)31)18(12-25)21(28)23(14-26,15-27)16-9-11-29(4-2)13-19(16)24/h3,5-9,19H,1,4,10-11,13,28H2,2H3/t19-,24-/m0/s1
SMILES: CN1[C@@H]2[C@H]1[C@@]3([C@@H](C4=C(N3C2)C(=O)C(C5(C4=O)OCCO5)COC)COC(=O)N)OC
InChI: InChI=1S/C19H25N3O8/c1-21-11-6-22-13-12(9(8-28-17(20)25)18(22,27-3)15(11)21)16(24)19(29-4-5-30-19)10(7-26-2)14(13)23/h9-11,15H,4-8H2,1-3H3,(H2,20,25)/t9-,10?,11+,15+,18-,21?/m1/s1
SMILES: CCN1C(=O)[C@H]2CC=C3[C@H]([C@H]2C1=O)C[C@]4(C(=O)N(C(=O)[C@]4([C@H]3C5=C(C=CC(=C5)OC(F)(F)F)O)Cl)CBr)Cl
InChI: InChI=1S/C24H20BrCl2F3N2O6/c1-2-31-18(34)12-5-4-11-14(16(12)19(31)35)8-22(26)20(36)32(9-25)21(37)23(22,27)17(11)13-7-10(3-6-15(13)33)38-24(28,29)30/h3-4,6-7,12,14,16-17,33H,2,5,8-9H2,1H3/t12-,14+,16-,17+,22+,23-/m0/s1
SMILES: COC(=O)[C@H]1[C@@H]2C(=O)N([C@@H]([C@@H](O2)O1)CC3=CC=CC=C3)CC4=CC=CC=C4
InChI: InChI=1S/C21H21NO5/c1-25-20(24)18-17-19(23)22(13-15-10-6-3-7-11-15)16(21(26-17)27-18)12-14-8-4-2-5-9-14/h2-11,16-18,21H,12-13H2,1H3/t16-,17-,18-,21+/m1/s1
SMILES: C[C@@H]1CC(=O)[C@@]2([C@@H]([C@@]1(C)CCC3=COC=C3)CCC[C@]24CO4)COC(=O)C
InChI: InChI=1S/C22H30O5/c1-15-11-19(24)22(14-26-16(2)23)18(5-4-8-21(22)13-27-21)20(15,3)9-6-17-7-10-25-12-17/h7,10,12,15,18H,4-6,8-9,11,13-14H2,1-3H3/t15-,18-,20+,21+,22+/m1/s1
SMILES: CCOC(=O)CC(C[C@@H](C[C@@H]1[C@H](OC(O1)(C)C)CCl)OC)O
InChI: InChI=1S/C15H27ClO6/c1-5-20-14(18)7-10(17)6-11(19-4)8-12-13(9-16)22-15(2,3)21-12/h10-13,17H,5-9H2,1-4H3/t10?,11-,12+,13+/m0/s1
SMILES: CCOCCCN([C@@H]1CC(=C[C@@H]([C@H]1O)OC2=C(C=C(C=C2I)CO)OC)C(=O)NCCO)C(=O)CCOC
InChI: InChI=1S/C26H39IN2O9/c1-4-37-10-5-8-29(23(32)6-11-35-2)20-14-18(26(34)28-7-9-30)15-21(24(20)33)38-25-19(27)12-17(16-31)13-22(25)36-3/h12-13,15,20-21,24,30-31,33H,4-11,14,16H2,1-3H3,(H,28,34)/t20-,21+,24+/m1/s1
SMILES: C[C@H](C/C=C(/F)\S(=O)(=O)C1=CC=CC=C1)C2=CC[C@@H]\3[C@@]2(CCC/C3=C\C=C/4\C[C@@H](C[C@H](C4=C)O)O)C
InChI: InChI=1S/C30H37FO4S/c1-20(11-16-29(31)36(34,35)25-9-5-4-6-10-25)26-14-15-27-22(8-7-17-30(26,27)3)12-13-23-18-24(32)19-28(33)21(23)2/h4-6,9-10,12-14,16,20,24,27-28,32-33H,2,7-8,11,15,17-19H2,1,3H3/b22-12+,23-13-,29-16-/t20-,24+,27+,28-,30-/m1/s1
SMILES: CCN1C(=O)N[C@@H]([C@H]([C@@]1(C(F)(F)F)O)C(=O)C2=CC=CS2)C3=CC=CC=C3[N+](=O)[O-]
InChI: InChI=1S/C18H16F3N3O5S/c1-2-23-16(26)22-14(10-6-3-4-7-11(10)24(28)29)13(17(23,27)18(19,20)21)15(25)12-8-5-9-30-12/h3-9,13-14,27H,2H2,1H3,(H,22,26)/t13-,14+,17-/m0/s1
SMILES: C[C@H]1C[C@@H]2[C@H](CC[C@]3([C@H]2[C@@H](C[C@@]3(C(=O)C)OC(=O)C)C)C)[C@@H]4C1=CC(=O)CC4
InChI: InChI=1S/C24H34O4/c1-13-10-21-19(18-7-6-17(27)11-20(13)18)8-9-23(5)22(21)14(2)12-24(23,15(3)25)28-16(4)26/h11,13-14,18-19,21-22H,6-10,12H2,1-5H3/t13-,14+,18+,19+,21+,22-,23-,24-/m0/s1
SMILES: C1C[C@H]([C@@]2(CC[C@H]1N2)C3=CC=CC=C3)NCC4=C(C=CC(=C4)OC(F)(F)F)Cl
InChI: InChI=1S/C21H22ClF3N2O/c22-18-8-7-17(28-21(23,24)25)12-14(18)13-26-19-9-6-16-10-11-20(19,27-16)15-4-2-1-3-5-15/h1-5,7-8,12,16,19,26-27H,6,9-11,13H2/t16-,19+,20+/m0/s1
SMILES: CN1[C@H]2C[C@H]([C@H]1[C@@H]3CC4=C([C@H]5N3[C@@H]2OC5)C(=CC=C4)OC)C(=O)O
InChI: InChI=1S/C18H22N2O4/c1-19-12-7-10(18(21)22)16(19)11-6-9-4-3-5-14(23-2)15(9)13-8-24-17(12)20(11)13/h3-5,10-13,16-17H,6-8H2,1-2H3,(H,21,22)/t10-,11+,12+,13+,16+,17-/m1/s1
SMILES: C=CCC1=C(C(=CC=C1)[C@H]2C3=CC[C@H]4[C@@H]([C@@H]3C[C@@]5([C@]2(C(=O)N(C5=O)C6=CC=C(C=C6)F)Cl)Cl)C(=O)N(C4=O)C7=CC=C(C=C7)C(=O)C8=CC=CC=C8)O
InChI: InChI=1S/C42H31Cl2FN2O6/c1-2-7-23-10-6-11-31(36(23)49)34-29-20-21-30-33(32(29)22-41(43)39(52)47(40(53)42(34,41)44)28-18-14-26(45)15-19-28)38(51)46(37(30)50)27-16-12-25(13-17-27)35(48)24-8-4-3-5-9-24/h2-6,8-20,30,32-34,49H,1,7,21-22H2/t30-,32+,33-,34+,41+,42-/m0/s1
SMILES: CC1([C@H](N2[C@H](S1)[C@H](C2=O)NC(=O)[C@H](C3=CC=CC=C3)NC(=O)N4CCNC4=O)C(=O)O)C
InChI: InChI=1S/C20H23N5O6S/c1-20(2)13(17(28)29)25-15(27)12(16(25)32-20)22-14(26)11(10-6-4-3-5-7-10)23-19(31)24-9-8-21-18(24)30/h3-7,11-13,16H,8-9H2,1-2H3,(H,21,30)(H,22,26)(H,23,31)(H,28,29)/t11-,12-,13+,16+/m0/s1
SMILES: CC(=CC(=O)O[C@@H]1[C@@H](C2=C(C=CC3=C2OC(=O)C=C3)OC1(C)C)OC(=O)C)C
InChI: InChI=1S/C21H22O7/c1-11(2)10-16(24)27-20-19(25-12(3)22)17-14(28-21(20,4)5)8-6-13-7-9-15(23)26-18(13)17/h6-10,19-20H,1-5H3/t19-,20-/m1/s1
SMILES: CC1=CC=C(C=C1)S(=O)(=O)NC2=CC=C(C=C2)NC(=O)[C@H]3[C@@H]4C=C[C@H]([C@@H]3C(=O)O)O4
InChI: InChI=1S/C21H20N2O6S/c1-12-2-8-15(9-3-12)30(27,28)23-14-6-4-13(5-7-14)22-20(24)18-16-10-11-17(29-16)19(18)21(25)26/h2-11,16-19,23H,1H3,(H,22,24)(H,25,26)/t16-,17+,18-,19-/m0/s1
SMILES: B1(O[C@@H]([C@H](O1)COC(=O)C2=CC=CC=C2)COC(=O)C3=CC=CC=C3)OCCN(C)C
InChI: InChI=1S/C22H26BNO7/c1-24(2)13-14-29-23-30-19(15-27-21(25)17-9-5-3-6-10-17)20(31-23)16-28-22(26)18-11-7-4-8-12-18/h3-12,19-20H,13-16H2,1-2H3/t19-,20-/m1/s1
SMILES: CC(C)(C)[Si](C1=CC=CC=C1)(C2=CC=CC=C2)O[C@@H]3C=C[C@H]([C@H]([C@@H]3O)N=[N+]=[N-])OCC4=CC=C(C=C4)OC
InChI: InChI=1S/C30H35N3O4Si/c1-30(2,3)38(24-11-7-5-8-12-24,25-13-9-6-10-14-25)37-27-20-19-26(28(29(27)34)32-33-31)36-21-22-15-17-23(35-4)18-16-22/h5-20,26-29,34H,21H2,1-4H3/t26-,27-,28-,29-/m1/s1
SMILES: C[N@+]1(CCC2=CC(=C(C=C2[C@H]1CC3=CC(=C(C(=C3)OC)OC)OC)OC)OC)CCCOC(=O)C4(N[C@@H](CS4)C(=O)O)CC(=O)OCCC[N@+]5(CCC6=CC(=C(C=C6[C@@H]5C7=CC(=C(C(=C7)OC)OC)OC)OC)OC)C
InChI: InChI=1S/C56H74N3O16S/c1-58(19-15-35-26-42(64-3)44(66-5)30-38(35)41(58)23-34-24-46(68-7)52(72-11)47(25-34)69-8)17-13-22-75-55(63)56(57-40(33-76-56)54(61)62)32-50(60)74-21-14-18-59(2)20-16-36-27-43(65-4)45(67-6)31-39(36)51(59)37-28-48(70-9)53(73-12)49(29-37)71-10/h24-31,40-41,51,57H,13-23,32-33H2,1-12H3/q+1/p+1/t40-,41+,51-,56?,58+,59-/m0/s1
SMILES: C[C@@H]1[C@@H]2[C@H](N(C(=O)N[C@@H]2N(C(=O)N1)C)C)C3=C(C=C(C=C3)OC)OC
InChI: InChI=1S/C17H24N4O4/c1-9-13-14(11-7-6-10(24-4)8-12(11)25-5)20(2)17(23)19-15(13)21(3)16(22)18-9/h6-9,13-15H,1-5H3,(H,18,22)(H,19,23)/t9-,13-,14-,15-/m1/s1
SMILES: C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@@H](C4)O)C)O)C
InChI: InChI=1S/C24H40O4/c1-14(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)26/h14-20,22,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15+,16+,17-,18+,19+,20-,22+,23+,24-/m1/s1
SMILES: C[C@](CCCCOCC1=CC=CC=C1)(C2=CC=CC=C2)C3=[N+]([C@H]([C@@H](N3CC4=CC=CC=C4)C5=CC=CC=C5)C6=CC=CC=C6)C
InChI: InChI=1S/C42H45N2O/c1-42(38-28-16-7-17-29-38,30-18-19-31-45-33-35-22-10-4-11-23-35)41-43(2)39(36-24-12-5-13-25-36)40(37-26-14-6-15-27-37)44(41)32-34-20-8-3-9-21-34/h3-17,20-29,39-40H,18-19,30-33H2,1-2H3/q+1/t39-,40-,42-/m0/s1
SMILES: CC1(OC[C@H](O1)[C@@H]2[C@H]3[C@@H]([C@H](O2)Br)OC(O3)(C)C)C
InChI: InChI=1S/C12H19BrO5/c1-11(2)14-5-6(16-11)7-8-9(10(13)15-7)18-12(3,4)17-8/h6-10H,5H2,1-4H3/t6-,7+,8-,9-,10-/m0/s1
SMILES: CC1=C(C=C(C=C1)N2C(=O)[C@H]3CC=C4[C@H]([C@H]3C2=O)CC5=C([C@H]4C6=CC=C(C7=CC=CC=C67)O)C(=O)C(=CC5=O)C)Cl
InChI: InChI=1S/C34H26ClNO5/c1-16-7-8-18(14-26(16)35)36-33(40)23-10-9-22-24(30(23)34(36)41)15-25-28(38)13-17(2)32(39)31(25)29(22)21-11-12-27(37)20-6-4-3-5-19(20)21/h3-9,11-14,23-24,29-30,37H,10,15H2,1-2H3/t23-,24+,29-,30-/m0/s1
SMILES: C1CC[C@H]2[C@H](C1)[NH+]=C(N2C(=O)C3=CC=C(C=C3)Cl)N
InChI: InChI=1S/C14H16ClN3O/c15-10-7-5-9(6-8-10)13(19)18-12-4-2-1-3-11(12)17-14(18)16/h5-8,11-12H,1-4H2,(H2,16,17)/p+1/t11-,12-/m0/s1
SMILES: C[C@@H]1CC2=CC(=C(C(=C2C3=C(C(=C(C=C3C[C@@H]1C)O)OC)OC)OC)OC)O
InChI: InChI=1S/C22H28O6/c1-11-7-13-9-15(23)19(25-3)21(27-5)17(13)18-14(8-12(11)2)10-16(24)20(26-4)22(18)28-6/h9-12,23-24H,7-8H2,1-6H3/t11-,12+
SMILES: C[C@@H]1CC[C@H]([C@@H](C1)OC(=O)[C@H](CC2=CC=CC=C2)NC(=O)OC(C)(C)C)C(C)C
InChI: InChI=1S/C24H37NO4/c1-16(2)19-13-12-17(3)14-21(19)28-22(26)20(15-18-10-8-7-9-11-18)25-23(27)29-24(4,5)6/h7-11,16-17,19-21H,12-15H2,1-6H3,(H,25,27)/t17-,19+,20+,21-/m1/s1
SMILES: CC1=C2[C@H](C(=O)[C@@]3([C@H](C[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)OCSC)C)OC(=O)COC
InChI: InChI=1S/C48H61NO16S/c1-26-30(61-42(55)36(52)35(28-17-13-11-14-18-28)49-43(56)65-44(3,4)5)22-48(57)40(63-41(54)29-19-15-12-16-20-29)38-46(8,39(53)37(34(26)45(48,6)7)62-33(51)23-58-9)31(60-25-66-10)21-32-47(38,24-59-32)64-27(2)50/h11-20,30-32,35-38,40,52,57H,21-25H2,1-10H3,(H,49,56)/t30-,31-,32+,35-,36+,37+,38-,40-,46+,47-,48+/m0/s1
SMILES: CS(=O)(=O)N(CC1=CC=C(C=C1)C(=O)N[C@@H]2C[C@@H]3CC[C@@H]2C3)C4=CC=CC=C4
InChI: InChI=1S/C22H26N2O3S/c1-28(26,27)24(20-5-3-2-4-6-20)15-16-7-10-18(11-8-16)22(25)23-21-14-17-9-12-19(21)13-17/h2-8,10-11,17,19,21H,9,12-15H2,1H3,(H,23,25)/t17-,19-,21-/m1/s1