EdisonScientific/glyph-datasets huggingface dataset:
SMILES: C=CCCCCC1=CC2=CN(C(=O)N=C2O1)[C@H]3C[C@@H]([C@H](O3)CO)O
InChI: InChI=1S/C17H22N2O5/c1-2-3-4-5-6-12-7-11-9-19(17(22)18-16(11)23-12)15-8-13(21)14(10-20)24-15/h2,7,9,13-15,20-21H,1,3-6,8,10H2/t13-,14+,15+/m0/s1
SMILES: CC1=CC(=C(C(=C1)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)OC(=O)C)C(=O)CCC3=CC4=C(C=C3)OC=C4)O
InChI: InChI=1S/C26H28O10/c1-13-9-18(30)22(17(29)5-3-15-4-6-19-16(11-15)7-8-33-19)20(10-13)35-26-25(34-14(2)28)24(32)23(31)21(12-27)36-26/h4,6-11,21,23-27,30-32H,3,5,12H2,1-2H3/t21-,23-,24+,25-,26-/m1/s1
SMILES: CC1=CC2=C(C=C1)S[C@@H]([C@@H](C3=CC=CN32)O)C4=CC=CC=C4
InChI: InChI=1S/C19H17NOS/c1-13-9-10-17-16(12-13)20-11-5-8-15(20)18(21)19(22-17)14-6-3-2-4-7-14/h2-12,18-19,21H,1H3/t18-,19-/m1/s1
SMILES: C=CCO[C@@]12[C@H](CC(=NOCC3=CC=CC=C3)C4=C[C@@H]([C@H]([C@@H]([C@@H]41)C5=C(O2)C=CC(=C5)OC6=CC=CC(=C6)[N+](=O)[O-])CCCCO)CCCCO)N(CC7=CC=CC8=CC=CC=C87)C(=O)OC9=CC=C(C=C9)[N+](=O)[O-]
InChI: InChI=1S/C58H58N4O12/c1-2-32-70-58-54(60(37-42-19-12-18-40-16-6-7-22-48(40)42)57(65)73-45-26-24-43(25-27-45)61(66)67)36-52(59-71-38-39-14-4-3-5-15-39)50-33-41(17-8-10-30-63)49(23-9-11-31-64)55(56(50)58)51-35-47(28-29-53(51)74-58)72-46-21-13-20-44(34-46)62(68)69/h2-7,12-16,18-22,24-29,33-35,41,49,54-56,63-64H,1,8-11,17,23,30-32,36-38H2/t41-,49+,54-,55+,56+,58+/m0/s1
SMILES: CC(=O)OCC(=O)[C@]1(CC[C@H]2[C@@]1(C[C@@H]([C@@]3([C@@H]2CCC4=CC(=O)CC[C@@]43C)F)O)C)O
InChI: InChI=1S/C23H31FO6/c1-13(25)30-12-19(28)22(29)9-7-16-17-5-4-14-10-15(26)6-8-20(14,2)23(17,24)18(27)11-21(16,22)3/h10,16-18,27,29H,4-9,11-12H2,1-3H3/t16-,17-,18+,20+,21+,22+,23-/m1/s1
SMILES: COC1=CC=C(C=C1)[C@@H]2[C@@H](CCC(=O)N2C3=CC=C(C=C3)OC)C(=O)OCC#N
InChI: InChI=1S/C22H22N2O5/c1-27-17-7-3-15(4-8-17)21-19(22(26)29-14-13-23)11-12-20(25)24(21)16-5-9-18(28-2)10-6-16/h3-10,19,21H,11-12,14H2,1-2H3/t19-,21-/m1/s1
SMILES: CC(C)C/C=C/C=C/C(=O)NC1=CC([C@H]2[C@@H](C1=O)O2)(/C=C/C=C/C=C/C(=O)NC3=C(CCC3=O)O)O
InChI: InChI=1S/C27H30N2O7/c1-17(2)10-6-5-8-11-21(32)28-18-16-27(35,26-25(36-26)24(18)34)15-9-4-3-7-12-22(33)29-23-19(30)13-14-20(23)31/h3-9,11-12,15-17,25-26,30,35H,10,13-14H2,1-2H3,(H,28,32)(H,29,33)/b4-3+,6-5+,11-8+,12-7+,15-9+/t25-,26-,27?/m1/s1
SMILES: CC(C)(C)[Si](C)(C)O[C@H]1[C@H](NC(=O)[C@H](NC(=O)[C@@H](C2=CC(=C(C(=C2)OC3=C(C=C1C=C3)Cl)OC)O)N)C4=CC(=C(C=C4)OC)Br)C(=O)OC
InChI: InChI=1S/C34H41BrClN3O9Si/c1-34(2,3)49(7,8)48-29-18-10-12-24(21(36)14-18)47-25-16-19(15-22(40)30(25)45-5)26(37)31(41)38-27(32(42)39-28(29)33(43)46-6)17-9-11-23(44-4)20(35)13-17/h9-16,26-29,40H,37H2,1-8H3,(H,38,41)(H,39,42)/t26-,27-,28+,29-/m1/s1
SMILES: CCCN1C2=C(C[C@]3([C@H](C2)CC[C@@H]4[C@@H]3CC[C@]5([C@H]4CC[C@@H]5O)C)C)C=C6C1=NC(=NC6=O)C7=CC=CC=C7
InChI: InChI=1S/C33H41N3O2/c1-4-16-36-27-18-22-10-11-23-25-12-13-28(37)32(25,2)15-14-26(23)33(22,3)19-21(27)17-24-30(36)34-29(35-31(24)38)20-8-6-5-7-9-20/h5-9,17,22-23,25-26,28,37H,4,10-16,18-19H2,1-3H3/t22-,23-,25-,26-,28-,32-,33-/m0/s1
SMILES: CC[N+]1(CC[C@H]2CC[C@@H](C[C@H]2C1)OC(=O)C3=CC=C(C=C3)OC)C
InChI: InChI=1S/C20H30NO3/c1-4-21(2)12-11-15-5-10-19(13-17(15)14-21)24-20(22)16-6-8-18(23-3)9-7-16/h6-9,15,17,19H,4-5,10-14H2,1-3H3/q+1/t15-,17+,19+,21?/m1/s1
SMILES: CC(=CCO[C@H]1C2=C3C(CC(OOC(N3C4=C2C=CC(=C4)OC)C=C(C)C)(C)C)N5[C@@]1(C(=O)N6CCC[C@H]6C5=O)O)C
InChI: InChI=1S/C32H41N3O7/c1-18(2)12-14-40-28-26-21-11-10-20(39-7)16-23(21)34-25(15-19(3)4)41-42-31(5,6)17-24(27(26)34)35-29(36)22-9-8-13-33(22)30(37)32(28,35)38/h10-12,15-16,22,24-25,28,38H,8-9,13-14,17H2,1-7H3/t22-,24?,25?,28-,32+/m0/s1
SMILES: CC1(O[C@@H]2[C@H](O[C@@H]([C@@H]2O1)C3=NC=CN3S(=O)(=O)N(C)C)CO[Si](C4=CC=CC=C4)(C5=CC=CC=C5)C(C)(C)C)C
InChI: InChI=1S/C29H39N3O6SSi/c1-28(2,3)40(21-14-10-8-11-15-21,22-16-12-9-13-17-22)35-20-23-24-25(38-29(4,5)37-24)26(36-23)27-30-18-19-32(27)39(33,34)31(6)7/h8-19,23-26H,20H2,1-7H3/t23-,24-,25-,26+/m1/s1
SMILES: CC(C)(CN1C[C@@H]([C@H](C1)C2=CC(=CC=C2)F)CN3CCC(CC3)CCC(C4=CC=C(C=C4)F)(F)F)C(=O)O
InChI: InChI=1S/C30H38F4N2O2/c1-29(2,28(37)38)20-36-18-23(27(19-36)22-4-3-5-26(32)16-22)17-35-14-11-21(12-15-35)10-13-30(33,34)24-6-8-25(31)9-7-24/h3-9,16,21,23,27H,10-15,17-20H2,1-2H3,(H,37,38)/t23-,27+/m0/s1
SMILES: CC1=C(C[C@@]2([C@H](C1)C(=O)C3=C(C2=O)C=CC=C3O)C)C.CC1=C(C[C@@]2([C@H](C1)C(=O)C3=C(C2=O)C=CC=C3O)C)C.CC(C)O.CC(C)O.[Ti]
InChI: InChI=1S/2C17H18O3.2C3H8O.Ti/c2*1-9-7-12-15(19)14-11(5-4-6-13(14)18)16(20)17(12,3)8-10(9)2;2*1-3(2)4;/h2*4-6,12,18H,7-8H2,1-3H3;2*3-4H,1-2H3;/t2*12-,17-;;;/m11.../s1
SMILES: CN1C(=O)[C@@H]2[C@@H](C1=O)[C@](N[C@@H]2C3=CC=C(C=C3)F)(C4=CC=CC=C4)C(=O)OC
InChI: InChI=1S/C21H19FN2O4/c1-24-18(25)15-16(19(24)26)21(20(27)28-2,13-6-4-3-5-7-13)23-17(15)12-8-10-14(22)11-9-12/h3-11,15-17,23H,1-2H3/t15-,16+,17-,21-/m1/s1
SMILES: CC1=C(C2=C(C3=C(C[C@H]([C@@H](C3O)O)[C@@H](C(=O)[C@H]([C@@H](C)O)O)OC)C=C2C=C1O)O)O
InChI: InChI=1S/C21H26O9/c1-7-12(23)6-10-4-9-5-11(21(30-3)20(29)16(25)8(2)22)17(26)19(28)14(9)18(27)13(10)15(7)24/h4,6,8,11,16-17,19,21-28H,5H2,1-3H3/t8-,11-,16+,17+,19?,21+/m1/s1
SMILES: CC1([C@H]2CC[C@]3([C@@H]1[C@@H](C2=O)C(=O)O3)CO[Si](C)(C)C(C)(C)C)C
InChI: InChI=1S/C18H30O4Si/c1-16(2,3)23(6,7)21-10-18-9-8-11-13(19)12(15(20)22-18)14(18)17(11,4)5/h11-12,14H,8-10H2,1-7H3/t11-,12+,14+,18+/m0/s1
SMILES: CO[C@@H]1[C@H](O[C@H]([C@@H]([C@H]1O)O)N2C3=C(C=CC=C3Cl)C4=C5C(=C6C7=CC=CC=C7NC6=C42)C(=O)NC5=O)CO
InChI: InChI=1S/C27H22ClN3O7/c1-37-24-14(9-32)38-27(23(34)22(24)33)31-20-11(6-4-7-12(20)28)16-18-17(25(35)30-26(18)36)15-10-5-2-3-8-13(10)29-19(15)21(16)31/h2-8,14,22-24,27,29,32-34H,9H2,1H3,(H,30,35,36)/t14-,22-,23-,24-,27-/m1/s1
SMILES: CSC1=CC=C(C=C1)OC2=CC3=C(C=C2)O[C@@]4([C@H](CC(=NOC5CCCCO5)C6=C[C@@H]([C@H]([C@H]3[C@@H]64)CCCCO)CCCCO)N(CC7=CC=CC8=CC=CC=C87)C(=O)C9CC9)OCC=C
InChI: InChI=1S/C54H64N2O8S/c1-3-30-61-54-49(56(53(59)37-20-21-37)35-39-16-12-15-36-13-4-5-17-43(36)39)34-47(55-64-50-19-8-11-31-60-50)45-32-38(14-6-9-28-57)44(18-7-10-29-58)51(52(45)54)46-33-41(24-27-48(46)63-54)62-40-22-25-42(65-2)26-23-40/h3-5,12-13,15-17,22-27,32-33,37-38,44,49-52,57-58H,1,6-11,14,18-21,28-31,34-35H2,2H3/t38-,44+,49-,50?,51+,52+,54+/m0/s1
SMILES: C[C@H]1CCC[C@H]([C@H]1C)N2C[C@H](CC2=O)C(=O)NC3=CC=CC(=C3C)C
InChI: InChI=1S/C21H30N2O2/c1-13-7-5-9-18(15(13)3)22-21(25)17-11-20(24)23(12-17)19-10-6-8-14(2)16(19)4/h5,7,9,14,16-17,19H,6,8,10-12H2,1-4H3,(H,22,25)/t14-,16-,17-,19+/m0/s1
SMILES: C1COCCN1P(=O)(OCCC#N)O[C@H]2C[C@@H]([C@@H]3[C@H]2O[C@@H](O3)C4=CC=CC=C4)COP(=O)(OC5=CC=CC=C5)OC6=CC=CC=C6
InChI: InChI=1S/C32H36N2O10P2/c33-17-10-20-38-45(35,34-18-21-37-22-19-34)44-29-23-26(30-31(29)41-32(40-30)25-11-4-1-5-12-25)24-39-46(36,42-27-13-6-2-7-14-27)43-28-15-8-3-9-16-28/h1-9,11-16,26,29-32H,10,18-24H2/t26-,29+,30-,31+,32-,45?/m1/s1
SMILES: C[C@H]1[C@@H]2[C@H](CCN2C(=O)[C@@H]3CCCN3C(=O)NC4=CC=C(C=C4)C(C)C)N(C1=O)C5=NC6=C(C=CC=C6S5)OC
InChI: InChI=1S/C30H35N5O4S/c1-17(2)19-10-12-20(13-11-19)31-29(38)33-15-6-7-22(33)28(37)34-16-14-21-26(34)18(3)27(36)35(21)30-32-25-23(39-4)8-5-9-24(25)40-30/h5,8-13,17-18,21-22,26H,6-7,14-16H2,1-4H3,(H,31,38)/t18-,21-,22-,26+/m0/s1
SMILES: CC1(O[C@@H]2[C@H]3CC4([C@@H]([C@@H]2O1)N3C(=O)OC(C)(C)C)N[C@@H]([C@H](N4)C5=CC=CC=C5)C6=CC=CC=C6)C
InChI: InChI=1S/C28H35N3O4/c1-26(2,3)35-25(32)31-19-16-28(24(31)23-22(19)33-27(4,5)34-23)29-20(17-12-8-6-9-13-17)21(30-28)18-14-10-7-11-15-18/h6-15,19-24,29-30H,16H2,1-5H3/t19-,20-,21-,22-,23-,24-/m1/s1
SMILES: C[C@H]1CCCC[C@H]1NC(=S)NNC(=O)CN2C(=O)COC3=CC=CC=C32
InChI: InChI=1S/C18H24N4O3S/c1-12-6-2-3-7-13(12)19-18(26)21-20-16(23)10-22-14-8-4-5-9-15(14)25-11-17(22)24/h4-5,8-9,12-13H,2-3,6-7,10-11H2,1H3,(H,20,23)(H2,19,21,26)/t12-,13+/m0/s1
SMILES: C[C@@H](CNC(=O)[C@H]1[C@@H]2CC[C@@H](C2)[C@@H]1C(=O)[O-])NC(=O)[C@@H]3[C@@H]4CC[C@@H](C4)[C@@H]3C(=O)[O-]
InChI: InChI=1S/C21H30N2O6/c1-9(23-19(25)15-11-3-5-13(7-11)17(15)21(28)29)8-22-18(24)14-10-2-4-12(6-10)16(14)20(26)27/h9-17H,2-8H2,1H3,(H,22,24)(H,23,25)(H,26,27)(H,28,29)/p-2/t9-,10+,11+,12-,13-,14-,15+,16-,17-/m0/s1
SMILES: C1C[C@H]2[C@H](CC3=C(N2C1)C=CC(=C3)[N+](=O)[O-])C(=O)[O-]
InChI: InChI=1S/C13H14N2O4/c16-13(17)10-7-8-6-9(15(18)19)3-4-11(8)14-5-1-2-12(10)14/h3-4,6,10,12H,1-2,5,7H2,(H,16,17)/p-1/t10-,12-/m0/s1
SMILES: COC(=O)CCCCCCCCO[C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]2[C@@H]([C@H]([C@@H]3[C@H](O2)COC(O3)C4=CC=CC=C4)O)O)O)O
InChI: InChI=1S/C29H44O13/c1-36-20(31)13-9-4-2-3-5-10-14-37-28-23(34)21(32)25(18(15-30)39-28)42-29-24(35)22(33)26-19(40-29)16-38-27(41-26)17-11-7-6-8-12-17/h6-8,11-12,18-19,21-30,32-35H,2-5,9-10,13-16H2,1H3/t18-,19-,21-,22-,23-,24-,25-,26+,27?,28+,29+/m1/s1
SMILES: CC1=CC[C@@]2(CC[C@@]([C@H]2[C@H](C1)OC(=O)C3=CC(=C(C=C3)O)OC)(C(C)C)O)C
InChI: InChI=1S/C23H32O5/c1-14(2)23(26)11-10-22(4)9-8-15(3)12-19(20(22)23)28-21(25)16-6-7-17(24)18(13-16)27-5/h6-8,13-14,19-20,24,26H,9-12H2,1-5H3/t19-,20-,22+,23-/m0/s1
SMILES: CC(C)(C)[C@]12[C@]34CCC[C@@]35[C@H]6C[C@@H]4[C@H]([C@H]6O[C@]5(O1)C(C)(C)C)O2
InChI: InChI=1S/C20H30O3/c1-15(2,3)19-17-8-7-9-18(17)12-10-11(17)13(21-19)14(12)22-20(18,23-19)16(4,5)6/h11-14H,7-10H2,1-6H3/t11-,12+,13-,14+,17+,18-,19-,20+
SMILES: CC(=O)OCC(=O)[C@@]12[C@@H](C[C@@H]3[C@@]1(C[C@H]4[C@@]5([C@H]3CCC6=CC(=O)C=C[C@@]65C)O4)C)OCO2
InChI: InChI=1S/C24H28O7/c1-13(25)28-11-18(27)24-19(29-12-30-24)9-17-16-5-4-14-8-15(26)6-7-21(14,2)23(16)20(31-23)10-22(17,24)3/h6-8,16-17,19-20H,4-5,9-12H2,1-3H3/t16-,17-,19+,20-,21-,22-,23+,24+/m0/s1
SMILES: CC1C(C(C(C(O1)O[C@H]2CCC3(C4[C@@H](C[C@@]5(C(CC[C@@]5(C4C[C@H]([C@@]3(C2)O)O)O)C6=CC(=O)OC6)C)O)C=O)O)OC)O
InChI: InChI=1S/C30H44O12/c1-14-23(35)25(39-3)24(36)26(41-14)42-16-4-6-28(13-31)22-18(9-20(33)30(28,38)10-16)29(37)7-5-17(15-8-21(34)40-12-15)27(29,2)11-19(22)32/h8,13-14,16-20,22-26,32-33,35-38H,4-7,9-12H2,1-3H3/t14?,16-,17?,18?,19+,20+,22?,23?,24?,25?,26?,27+,28?,29-,30+/m0/s1
SMILES: C1C[C@@H]2[C@H]3[C@H]([C@@H]4CCCC4=C2C1)C(=O)N(C3=O)C5=CC=CC=C5F
InChI: InChI=1S/C20H20FNO2/c21-15-9-1-2-10-16(15)22-19(23)17-13-7-3-5-11(13)12-6-4-8-14(12)18(17)20(22)24/h1-2,9-10,13-14,17-18H,3-8H2/t13-,14+,17-,18-/m0/s1
SMILES: CC1=C(C=CC2=C1NC(=O)[C@]23[C@H]4[C@@H]([C@@H](N3)CCC(=O)N)C(=O)N(C4=O)C5=CC=C(C=C5)OC(=O)C)Cl
InChI: InChI=1S/C25H23ClN4O6/c1-11-16(26)8-7-15-21(11)28-24(35)25(15)20-19(17(29-25)9-10-18(27)32)22(33)30(23(20)34)13-3-5-14(6-4-13)36-12(2)31/h3-8,17,19-20,29H,9-10H2,1-2H3,(H2,27,32)(H,28,35)/t17-,19+,20-,25+/m0/s1
SMILES: CCCS(=O)(=O)CCN1C[C@H]([C@@H]([C@H]1C2=CC=C(C=C2)OC)C(=O)O)C3=CC4=C(C=C3)OCO4
InChI: InChI=1S/C24H29NO7S/c1-3-11-33(28,29)12-10-25-14-19(17-6-9-20-21(13-17)32-15-31-20)22(24(26)27)23(25)16-4-7-18(30-2)8-5-16/h4-9,13,19,22-23H,3,10-12,14-15H2,1-2H3,(H,26,27)/t19-,22-,23+/m0/s1
SMILES: C1[C@@H]([C@@](O[C@H]1N2C=CC(=O)NC2=O)(CO)COC(=O)C3=CC=CC=C3)O
InChI: InChI=1S/C17H18N2O7/c20-9-17(10-25-15(23)11-4-2-1-3-5-11)12(21)8-14(26-17)19-7-6-13(22)18-16(19)24/h1-7,12,14,20-21H,8-10H2,(H,18,22,24)/t12-,14+,17+/m0/s1
SMILES: COC1=CC=C(C=C1)C(=O)OC[C@@]23CC[C@@H]4[C@H]([C@@H]2[C@H]5C[C@H]([C@@H]3O5)OC(=O)C6=CC=C(C=C6)OC)[C@H]7C[C@H]([C@@H]4O7)OC(=O)C8=CC=C(C=C8)OC
InChI: InChI=1S/C39H40O11/c1-43-24-10-4-21(5-11-24)36(40)46-20-39-17-16-27-32(28-18-30(34(27)47-28)49-37(41)22-6-12-25(44-2)13-7-22)33(39)29-19-31(35(39)48-29)50-38(42)23-8-14-26(45-3)15-9-23/h4-15,27-35H,16-20H2,1-3H3/t27-,28-,29-,30-,31-,32+,33+,34-,35+,39+/m1/s1
SMILES: CCNS(=O)(=O)C1=CC=C(C=C1)C(=O)O[C@H](C)C(=O)N[C@@H]2CCCC[C@@H]2C
InChI: InChI=1S/C19H28N2O5S/c1-4-20-27(24,25)16-11-9-15(10-12-16)19(23)26-14(3)18(22)21-17-8-6-5-7-13(17)2/h9-14,17,20H,4-8H2,1-3H3,(H,21,22)/t13-,14+,17+/m0/s1
SMILES: C[C@@H]1CC[C@H]2[C@@H](C1)C(=O)N(C2=O)C3=CC(=CC=C3)OCC(=O)C4=CC=CC=C4
InChI: InChI=1S/C23H23NO4/c1-15-10-11-19-20(12-15)23(27)24(22(19)26)17-8-5-9-18(13-17)28-14-21(25)16-6-3-2-4-7-16/h2-9,13,15,19-20H,10-12,14H2,1H3/t15-,19+,20-/m1/s1
SMILES: C[C@@H]1[C@@H](N(CCN1C2=NC3=CC(=C(C=C3C(=N2)N)OC)OC)C(=O)C4=CC=CO4)C
InChI: InChI=1S/C21H25N5O4/c1-12-13(2)26(8-7-25(12)20(27)16-6-5-9-30-16)21-23-15-11-18(29-4)17(28-3)10-14(15)19(22)24-21/h5-6,9-13H,7-8H2,1-4H3,(H2,22,23,24)/t12-,13+/m0/s1
SMILES: COC1=CC=C(C=C1)[C@@]23[C@@H](C[C@H]4[C@@H]5[C@H](CC=C4[C@@H]2C6=C(C=CC(=C6)OC)O)C(=O)N(C5=O)C7=CC=C(C=C7)C8=NC9=CC=CC=C9O8)C(=O)N(C3=O)NC1=C(C=C(C=C1)Cl)Cl
InChI: InChI=1S/C47H36Cl2N4O8/c1-59-28-14-9-25(10-15-28)47-34(44(56)53(46(47)58)51-36-19-11-26(48)21-35(36)49)23-32-30(41(47)33-22-29(60-2)16-20-38(33)54)17-18-31-40(32)45(57)52(43(31)55)27-12-7-24(8-13-27)42-50-37-5-3-4-6-39(37)61-42/h3-17,19-22,31-32,34,40-41,51,54H,18,23H2,1-2H3/t31-,32+,34-,40-,41+,47+/m0/s1
SMILES: CC[C@@]12C=CCN3[C@@H]1[C@@]4(CC3)C5=CC=CC=C5N=C4C(C2=O)SC
InChI: InChI=1S/C20H22N2OS/c1-3-19-9-6-11-22-12-10-20(18(19)22)13-7-4-5-8-14(13)21-16(20)15(24-2)17(19)23/h4-9,15,18H,3,10-12H2,1-2H3/t15?,18-,19-,20-/m0/s1
SMILES: CC1(CC(=O)[C@H]2[C@H](CC(=O)NC2=C1)C(=O)NC3=CC=C(C=C3)OC)C
InChI: InChI=1S/C19H22N2O4/c1-19(2)9-14-17(15(22)10-19)13(8-16(23)21-14)18(24)20-11-4-6-12(25-3)7-5-11/h4-7,9,13,17H,8,10H2,1-3H3,(H,20,24)(H,21,23)/t13-,17-/m0/s1
SMILES: CC[C@@]1(C2=C3[C@H](CC(=O)N3CCCC2)[C@H](C1=O)CC(=O)OC)SC
InChI: InChI=1S/C18H25NO4S/c1-4-18(24-3)13-7-5-6-8-19-14(20)9-11(16(13)19)12(17(18)22)10-15(21)23-2/h11-12H,4-10H2,1-3H3/t11-,12-,18+/m1/s1
SMILES: C1[C@H]([C@H](C2=CC=CC=C21)NC(=O)[C@H](CCCCNC(=O)OCC3=CC=CC=C3)NC(=O)[C@H](CC4=CC=CC=C4)NC(=O)[C@H](CC5=CC=CC=C5)N)O
InChI: InChI=1S/C41H47N5O6/c42-33(24-28-14-4-1-5-15-28)38(48)45-35(25-29-16-6-2-7-17-29)40(50)44-34(39(49)46-37-32-21-11-10-20-31(32)26-36(37)47)22-12-13-23-43-41(51)52-27-30-18-8-3-9-19-30/h1-11,14-21,33-37,47H,12-13,22-27,42H2,(H,43,51)(H,44,50)(H,45,48)(H,46,49)/t33-,34-,35-,36+,37-/m0/s1
SMILES: C[C@H]1CC2=CC(=C(C(=C2C3=C(C(=C(C=C3C[C@]1(C)O)OC)OC)OC)OC)O)OC
InChI: InChI=1S/C23H30O7/c1-12-8-13-9-15(26-3)19(24)21(29-6)17(13)18-14(11-23(12,2)25)10-16(27-4)20(28-5)22(18)30-7/h9-10,12,24-25H,8,11H2,1-7H3/t12-,23-/m0/s1
SMILES: C[C@@H]1[C@@H]2[C@H](C(=O)N2C(=C1CN3C4=CC=CC5=CC(=CC(=C54)S3(=O)=O)C[N+]67CC[N+](CC6)(CC7)CC(=O)N)C(=O)O)[C@@H](C)O
InChI: InChI=1S/C30H35N5O7S/c1-17-21(28(30(39)40)33-27(17)25(18(2)36)29(33)38)14-32-22-5-3-4-20-12-19(13-23(26(20)22)43(32,41)42)15-34-6-9-35(10-7-34,11-8-34)16-24(31)37/h3-5,12-13,17-18,25,27,36H,6-11,14-16H2,1-2H3,(H-2,31,37,39,40)/p+2/t17-,18+,25+,27+,34?,35?/m0/s1
SMILES: CC(C)OC(=O)[C@H]1[C@H]2C=C[C@@]3([C@@H]1C(=O)N(C3)CC4=CC=CC=C4)O2
InChI: InChI=1S/C19H21NO4/c1-12(2)23-18(22)15-14-8-9-19(24-14)11-20(17(21)16(15)19)10-13-6-4-3-5-7-13/h3-9,12,14-16H,10-11H2,1-2H3/t14-,15+,16+,19-/m1/s1
SMILES: C[C@]12CC[C@@H]3[C@]4(CCC(C[C@]45C=C[C@@]3([C@@H]1CC[C@]2(CN(CCCOC)S(=O)(=O)C6=CC=CS6)O)C(=C5)C(=O)C7=CC=CC=C7)O)C
InChI: InChI=1S/C37H47NO6S2/c1-33-15-12-27(39)23-35(33)18-19-37(28(24-35)32(40)26-9-5-4-6-10-26)29(33)13-16-34(2)30(37)14-17-36(34,41)25-38(20-8-21-44-3)46(42,43)31-11-7-22-45-31/h4-7,9-11,18-19,22,24,27,29-30,39,41H,8,12-17,20-21,23,25H2,1-3H3/t27?,29-,30-,33-,34+,35+,36-,37-/m1/s1
SMILES: C1C[C@@]([C@H]([C@@H]2C[C@H]1ON2CC3=CC=CC=C3)O)(CO)O
InChI: InChI=1S/C15H21NO4/c17-10-15(19)7-6-12-8-13(14(15)18)16(20-12)9-11-4-2-1-3-5-11/h1-5,12-14,17-19H,6-10H2/t12-,13-,14-,15-/m0/s1
SMILES: CC[C@]1([C@]2([C@@]1([C@@]3([NH+]=C2N)OCCS3)C#N)C#N)C
InChI: InChI=1S/C12H14N4OS/c1-3-9(2)10(6-13)8(15)16-12(11(9,10)7-14)17-4-5-18-12/h3-5H2,1-2H3,(H2,15,16)/p+1/t9-,10-,11+,12+/m0/s1
SMILES: C[C@@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(C(=O)C[C@@H]3[C@@H]2CC[C@@H]4[C@@]3(CC[C@@H](C4)O)C)C
InChI: InChI=1S/C24H38O4/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/h14-20,25H,4-13H2,1-3H3,(H,27,28)/t14-,15-,16-,17+,18+,19-,20+,23-,24+/m0/s1
SMILES: CC1=C(O[C@@H]2[C@H]1[C@]3(CC[C@H]4[C@H]([C@@H]3C2)CC=C5[C@@]4(CC[C@@H](C5)OC(=O)C)C)C)CCC(C)COC(=O)C
InChI: InChI=1S/C31H46O5/c1-18(17-34-20(3)32)7-10-27-19(2)29-28(36-27)16-26-24-9-8-22-15-23(35-21(4)33)11-13-30(22,5)25(24)12-14-31(26,29)6/h8,18,23-26,28-29H,7,9-17H2,1-6H3/t18?,23-,24+,25-,26-,28-,29-,30-,31-/m0/s1
SMILES: C1C[C@H]2C[C@H]1[C@H]3[C@H]2C(=O)N(C3=O)C4=CC=C(C=C4)NC(=O)C5=CC=CC=C5C(=O)[O-]
InChI: InChI=1S/C23H20N2O5/c26-20(16-3-1-2-4-17(16)23(29)30)24-14-7-9-15(10-8-14)25-21(27)18-12-5-6-13(11-12)19(18)22(25)28/h1-4,7-10,12-13,18-19H,5-6,11H2,(H,24,26)(H,29,30)/p-1/t12-,13-,18-,19-/m0/s1
SMILES: C[C@]12C[C@@H]([C@@]3([C@H]([C@@H]1C[C@H]4[C@]2(OC(O4)(C)C)C(=O)CO)CCC5=CC(=O)C=C[C@@]53C)F)O
InChI: InChI=1S/C24H31FO6/c1-20(2)30-19-10-16-15-6-5-13-9-14(27)7-8-21(13,3)23(15,25)17(28)11-22(16,4)24(19,31-20)18(29)12-26/h7-9,15-17,19,26,28H,5-6,10-12H2,1-4H3/t15-,16-,17-,19-,21-,22-,23+,24+/m0/s1
SMILES: C[Si](C)(C)CCO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)COCC2=CC=CC=C2)O[C@H]3C[C@H]([C@H]([C@H](O3)COC(=O)C4=CC=CC=C4)O)O)OCC5=CC=CC=C5)OCC6=CC=CC=C6
InChI: InChI=1S/C45H56O11Si/c1-57(2,3)25-24-50-45-43(52-29-34-20-12-6-13-21-34)42(51-28-33-18-10-5-11-19-33)41(38(55-45)30-49-27-32-16-8-4-9-17-32)56-39-26-36(46)40(47)37(54-39)31-53-44(48)35-22-14-7-15-23-35/h4-23,36-43,45-47H,24-31H2,1-3H3/t36-,37-,38-,39+,40-,41-,42+,43-,45-/m1/s1
SMILES: C[C@@H]1CCCC[C@H]1NC(=O)[C@@H]2[C@@H]3CC[C@@H](C3)[C@@H]2C(=O)O
InChI: InChI=1S/C16H25NO3/c1-9-4-2-3-5-12(9)17-15(18)13-10-6-7-11(8-10)14(13)16(19)20/h9-14H,2-8H2,1H3,(H,17,18)(H,19,20)/t9-,10-,11+,12-,13-,14+/m1/s1
SMILES: C1C2C([C@H]([C@@H](O2)N3C=NC4=CC(=C(C=C43)Cl)Cl)O)OP(=S)(O1)O
InChI: InChI=1S/C12H11Cl2N2O5PS/c13-5-1-7-8(2-6(5)14)16(4-15-7)12-10(17)11-9(20-12)3-19-22(18,23)21-11/h1-2,4,9-12,17H,3H2,(H,18,23)/t9?,10-,11?,12-,22?/m1/s1
SMILES: C[C@@H]1CC[C@@H](C[C@@H]1C)OC(=O)CCC(=O)NC2=CC(=C(C=C2)Cl)Cl
InChI: InChI=1S/C18H23Cl2NO3/c1-11-3-5-14(9-12(11)2)24-18(23)8-7-17(22)21-13-4-6-15(19)16(20)10-13/h4,6,10-12,14H,3,5,7-9H2,1-2H3,(H,21,22)/t11-,12+,14+/m1/s1
SMILES: CCCN1[C@@H]2[C@H]([C@H](C3=C1C=CC=N3)C4=CC=CC=C4)C(=O)N(C2=O)C5=CC=CC=C5
InChI: InChI=1S/C25H23N3O2/c1-2-16-27-19-14-9-15-26-22(19)20(17-10-5-3-6-11-17)21-23(27)25(30)28(24(21)29)18-12-7-4-8-13-18/h3-15,20-21,23H,2,16H2,1H3/t20-,21+,23-/m1/s1
SMILES: C1CC[NH+](CC1)[C@@H](C[NH2+][C@@H]2CS(=O)(=O)C[C@@H]2O)C3=CC=CO3
InChI: InChI=1S/C15H24N2O4S/c18-14-11-22(19,20)10-12(14)16-9-13(15-5-4-8-21-15)17-6-2-1-3-7-17/h4-5,8,12-14,16,18H,1-3,6-7,9-11H2/p+2/t12-,13+,14+/m1/s1
SMILES: CN1C(=O)[C@@H]2[C@@H](C1=O)[C@]([NH2+][C@H]2C3=CC=CS3)(CCSC)C(=O)OC
InChI: InChI=1S/C16H20N2O4S2/c1-18-13(19)10-11(14(18)20)16(6-8-23-3,15(21)22-2)17-12(10)9-5-4-7-24-9/h4-5,7,10-12,17H,6,8H2,1-3H3/p+1/t10-,11+,12+,16-/m1/s1
SMILES: C/C=C\1/[C@H]2C3(C=C[C@H]4[C@@H]3[C@@H](O2)OC=C4C(=O)OC)OC1=O
InChI: InChI=1S/C15H14O6/c1-3-7-11-15(21-13(7)17)5-4-8-9(12(16)18-2)6-19-14(20-11)10(8)15/h3-6,8,10-11,14H,1-2H3/b7-3-/t8-,10-,11+,14-,15?/m1/s1
SMILES: C1CC[C@H]([C@@H](C1)N)N.C(CC(=O)N[C@@H](C[S-])C(=O)[N-]CC(=O)O)[C@@H](C(=O)[O-])[NH3+].[Pd+2]
InChI: InChI=1S/C10H17N3O6S.C6H14N2.Pd/c11-5(10(18)19)1-2-7(14)13-6(4-20)9(17)12-3-8(15)16;7-5-3-1-2-4-6(5)8;/h5-6H,1-4,11H2,(H5,12,13,14,15,16,17,18,19,20);5-6H,1-4,7-8H2;/q;;+2/p-2/t2*5-,6-;/m01./s1
SMILES: CC1=C2CCC(=C3CC[C@]4([C@@H]3[C@@]2([C@H](CC1)[C@@H]([C@@H]4O)O)C)C)C
InChI: InChI=1S/C20H30O2/c1-11-5-7-14-12(2)6-8-15-16(21)18(22)19(3)10-9-13(11)17(19)20(14,15)4/h15-18,21-22H,5-10H2,1-4H3/t15-,16+,17-,18+,19+,20+/m1/s1
SMILES: C[C@@H]1CCC2=C(C1)SC3=C2C(=O)NC(=N3)CSCC(=O)N[C@@H]4CCCC[C@@H]4C
InChI: InChI=1S/C21H29N3O2S2/c1-12-7-8-14-16(9-12)28-21-19(14)20(26)23-17(24-21)10-27-11-18(25)22-15-6-4-3-5-13(15)2/h12-13,15H,3-11H2,1-2H3,(H,22,25)(H,23,24,26)/t12-,13+,15-/m1/s1
SMILES: C[C@]1(CCCC(O1)(C)C)[C@H]2CC[C@@]3(C2[C@@H](C[C@H]4[C@]3(CCC5[C@@]4(CC[C@@H](C5(C)C)O)C)C)O)C
InChI: InChI=1S/C30H52O3/c1-25(2)13-9-14-30(8,33-25)19-10-16-29(7)24(19)20(31)18-22-27(5)15-12-23(32)26(3,4)21(27)11-17-28(22,29)6/h19-24,31-32H,9-18H2,1-8H3/t19-,20+,21?,22+,23-,24?,27-,28+,29+,30-/m0/s1
SMILES: C[C@@H]1CCCC[C@@H]1N(CC2=CC(=C(C(=C2)OC)OC)OC)S(=O)(=O)C3=CC=C(C=C3)S(=O)(=O)NC4CC4
InChI: InChI=1S/C26H36N2O7S2/c1-18-7-5-6-8-23(18)28(17-19-15-24(33-2)26(35-4)25(16-19)34-3)37(31,32)22-13-11-21(12-14-22)36(29,30)27-20-9-10-20/h11-16,18,20,23,27H,5-10,17H2,1-4H3/t18-,23+/m1/s1
SMILES: CC(C)C[C@@H](C(=O)N1[C@H]2C[C@@H]3CC[C@]2(C3(C)C)CS1(=O)=O)[15NH2]
InChI: InChI=1S/C16H28N2O3S/c1-10(2)7-12(17)14(19)18-13-8-11-5-6-16(13,15(11,3)4)9-22(18,20)21/h10-13H,5-9,17H2,1-4H3/t11-,12-,13-,16-/m0/s1/i17+1
SMILES: C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)OC2C(N=C(NC2=O)N)N)O)O)O)O
InChI: InChI=1S/C10H18N4O7/c11-7-6(8(19)14-10(12)13-7)21-9-5(18)4(17)3(16)2(1-15)20-9/h2-7,9,15-18H,1,11H2,(H3,12,13,14,19)/t2-,3-,4+,5-,6?,7?,9+/m1/s1
SMILES: CC1=CC(=C(C=C1)NC(=O)C[NH+]2CC[C@@]3(CCCC[C@@H]3[C@@H]2C4=CC=C(C=C4)OC)O)C
InChI: InChI=1S/C26H34N2O3/c1-18-7-12-23(19(2)16-18)27-24(29)17-28-15-14-26(30)13-5-4-6-22(26)25(28)20-8-10-21(31-3)11-9-20/h7-12,16,22,25,30H,4-6,13-15,17H2,1-3H3,(H,27,29)/p+1/t22-,25+,26-/m1/s1
SMILES: CC(=O)[C@]1(CC[C@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=C[C@H](CC[C@]34C)O)C)OC(=O)C
InChI: InChI=1S/C23H34O4/c1-14(24)23(27-15(2)25)12-9-20-18-6-5-16-13-17(26)7-10-21(16,3)19(18)8-11-22(20,23)4/h13,17-20,26H,5-12H2,1-4H3/t17-,18+,19-,20+,21-,22-,23-/m0/s1
SMILES: CC(C)(C)OC(=O)CC[C@@H](CO)NC(=O)[C@H]1CCCN1C(=O)C2=C[C@@H]3[C@H]([C@@H](C2)OC(=O)C4=CC=CC(=C4)C=CCC5=CC=CC=C5O)OCO3
InChI: InChI=1S/C38H46N2O10/c1-38(2,3)50-33(43)17-16-28(22-41)39-35(44)29-14-8-18-40(29)36(45)27-20-31-34(48-23-47-31)32(21-27)49-37(46)26-13-7-10-24(19-26)9-6-12-25-11-4-5-15-30(25)42/h4-7,9-11,13,15,19-20,28-29,31-32,34,41-42H,8,12,14,16-18,21-23H2,1-3H3,(H,39,44)/t28-,29+,31+,32+,34+/m0/s1
SMILES: C[C@@]12CC=C[C@@]3([C@@H]1[C@@H](C4=C[C@H]5CC[C@]43CC5=C)CO)OC2=O
InChI: InChI=1S/C19H22O3/c1-11-9-18-7-4-12(11)8-14(18)13(10-20)15-17(2)5-3-6-19(15,18)22-16(17)21/h3,6,8,12-13,15,20H,1,4-5,7,9-10H2,2H3/t12-,13-,15-,17-,18+,19+/m1/s1
SMILES: C[C@@H](C1O[C@H]([C@@H](O1)COC(C)(C)C)COC(C)(C)C)N2C(=O)C3=CC=CC=C3C2=O
InChI: InChI=1S/C23H33NO6/c1-14(24-19(25)15-10-8-9-11-16(15)20(24)26)21-29-17(12-27-22(2,3)4)18(30-21)13-28-23(5,6)7/h8-11,14,17-18,21H,12-13H2,1-7H3/t14-,17-,18-/m0/s1
SMILES: C[C@@H]1[C@@H]2[C@H](C(=O)N2C(=C1CN3N=C(C4=C(S3(=O)=O)C=C(C=C4)CN5C=C[N+](=C5)C)C6=CC=CC=C6)C(=O)O)[C@@H](C)O
InChI: InChI=1S/C29H29N5O6S/c1-17-22(27(29(37)38)34-26(17)24(18(2)35)28(34)36)15-33-30-25(20-7-5-4-6-8-20)21-10-9-19(13-23(21)41(33,39)40)14-32-12-11-31(3)16-32/h4-13,16-18,24,26,35H,14-15H2,1-3H3/p+1/t17-,18+,24+,26+/m0/s1
SMILES: CCCCCCCCCCCCCCCC(=O)OC[C@@H]1[C@H](C[C@@H](O1)N2C=C(C(=O)NC2=O)F)OC(=O)CCCCCCCCCCCCCCC
InChI: InChI=1S/C41H71FN2O7/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-38(45)49-33-36-35(31-37(50-36)44-32-34(42)40(47)43-41(44)48)51-39(46)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h32,35-37H,3-31,33H2,1-2H3,(H,43,47,48)/t35-,36+,37+/m0/s1
SMILES: C1C[C@H]2C=C[C@H]1[C@@]3([C@@]2(C4([NH+]=C3N)OCCO4)C#N)C#N
InChI: InChI=1S/C14H14N4O2/c15-7-12-9-1-3-10(4-2-9)13(12,8-16)14(18-11(12)17)19-5-6-20-14/h1,3,9-10H,2,4-6H2,(H2,17,18)/p+1/t9-,10-,12+,13-/m1/s1
SMILES: COCCC(=O)N([C@@H]1C=C([C@H]2[C@@H]([C@H]1O)OC3=C2C=C(C=C3OC)CO)C(=O)NCCO)C4CCCC4
InChI: InChI=1S/C26H36N2O8/c1-34-10-7-21(31)28(16-5-3-4-6-16)19-13-18(26(33)27-8-9-29)22-17-11-15(14-30)12-20(35-2)24(17)36-25(22)23(19)32/h11-13,16,19,22-23,25,29-30,32H,3-10,14H2,1-2H3,(H,27,33)/t19-,22+,23+,25+/m1/s1
SMILES: C[C@@H]([C@H](C(=O)N[C@@H](CCC(=O)OC(C)(C)C)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)C=CC(=O)OCC(F)(F)F)OC(O4)(C6=CC=CC=C6)C7=CC=CC=C7)O
InChI: InChI=1S/C47H52F3N3O13/c1-27(55)36(41(58)51-32(25-54)19-21-35(57)63-44(2,3)4)52-43(60)45-23-33-37-38(65-47(64-37,30-14-7-5-8-15-30)31-16-9-6-10-17-31)40(45)66-53(39(45)42(59)62-33)24-29-13-11-12-28(22-29)18-20-34(56)61-26-46(48,49)50/h5-18,20,22,27,32-33,36-40,54-55H,19,21,23-26H2,1-4H3,(H,51,58)(H,52,60)/t27-,32-,33+,36+,37-,38-,39-,40+,45-/m0/s1
SMILES: CCN(C1CCN(CC1)C[C@H]2CC(C[C@@H]2C3=CC=CC=C3)N(C)C(=O)C4=CC=CC=C4)C(=O)OCC5=CC=CC=C5
InChI: InChI=1S/C35H43N3O3/c1-3-38(35(40)41-26-27-13-7-4-8-14-27)31-19-21-37(22-20-31)25-30-23-32(24-33(30)28-15-9-5-10-16-28)36(2)34(39)29-17-11-6-12-18-29/h4-18,30-33H,3,19-26H2,1-2H3/t30-,32?,33-/m1/s1
SMILES: C[C@@H]1C(C(=O)[C@@]2(O1)C[C@@H]3[C@]([C@@H]2OC(=O)C)(C[C@]45N3C(=O)[C@](N(C4=O)C)(SS5)COC(=O)NCCOC[C@@H](C(=O)O)N)OC(=O)C)(C)C
InChI: InChI=1S/C28H38N4O13S2/c1-13-24(4,5)19(37)25(44-13)9-17-26(45-15(3)34,20(25)43-14(2)33)11-27-21(38)31(6)28(47-46-27,22(39)32(17)27)12-42-23(40)30-7-8-41-10-16(29)18(35)36/h13,16-17,20H,7-12,29H2,1-6H3,(H,30,40)(H,35,36)/t13-,16+,17-,20-,25+,26+,27-,28-/m1/s1
SMILES: CC(C)(C)[Si](C)(C)O[C@@H]1[C@H]2CC3=C(N2C(=O)[C@H]1C(=O)OC)C=C(C=C3)OC
InChI: InChI=1S/C20H29NO5Si/c1-20(2,3)27(6,7)26-17-15-10-12-8-9-13(24-4)11-14(12)21(15)18(22)16(17)19(23)25-5/h8-9,11,15-17H,10H2,1-7H3/t15-,16+,17-/m1/s1
SMILES: C[C@@H]1C[C@@H]1C(=O)OCC(=O)NC2=C(C=CC(=C2)C(=O)OC)C(=O)OC
InChI: InChI=1S/C17H19NO7/c1-9-6-12(9)17(22)25-8-14(19)18-13-7-10(15(20)23-2)4-5-11(13)16(21)24-3/h4-5,7,9,12H,6,8H2,1-3H3,(H,18,19)/t9-,12+/m1/s1