EdisonScientific/glyph-datasets huggingface dataset:
SMILES: CC[C@@H]1[C@@]([C@@H](C(C([C@@H](C[C@@]([C@@H]([C@H](C(=O)C(C(=O)O1)C)C)O[C@H]2[C@@H]([C@H](C[C@H](O2)C)N(C)C)O)(C)OC)C)O)(C)O)CCOC(=O)C3=CC4=CC=CC=C4N=C3)(C)O
InChI: InChI=1S/C42H64N2O12/c1-12-32-41(7,50)31(17-18-53-38(49)28-20-27-15-13-14-16-29(27)43-22-28)42(8,51)35(47)23(2)21-40(6,52-11)36(25(4)33(45)26(5)37(48)55-32)56-39-34(46)30(44(9)10)19-24(3)54-39/h13-16,20,22-26,30-32,34-36,39,46-47,50-51H,12,17-19,21H2,1-11H3/t23-,24-,25+,26?,30+,31+,32-,34-,35?,36-,39+,40-,41+,42?/m1/s1
SMILES: CC(=O)OC[C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)C[N+](=O)[O-])OC(=O)C)OC(=O)C)OC(=O)C
InChI: InChI=1S/C15H21NO11/c1-7(17)23-6-12-14(25-9(3)19)15(26-10(4)20)13(24-8(2)18)11(27-12)5-16(21)22/h11-15H,5-6H2,1-4H3/t11-,12+,13-,14-,15+/m0/s1
SMILES: C[C@@H]1CC[C@H]([C@@](C1)(CC=C)O[C@H](CCOCC2=CC=CC=C2)C[C@@H](C[C@H](C[C@@H](C=C)O[C@]3(C[C@@H](CC[C@H]3C(C)C)C)CC=C)OC(=O)C)OC(=O)C)C(C)C
InChI: InChI=1S/C48H76O7/c1-12-25-47(31-36(8)20-22-45(47)34(4)5)54-41(14-3)28-43(52-38(10)49)30-44(53-39(11)50)29-42(24-27-51-33-40-18-16-15-17-19-40)55-48(26-13-2)32-37(9)21-23-46(48)35(6)7/h12-19,34-37,41-46H,1-3,20-33H2,4-11H3/t36-,37-,41-,42-,43+,44+,45+,46+,47+,48+/m1/s1
SMILES: C[C@@H]1/C=C/C(=O)NC/C=C/C(=C/[C@H](CC(=O)CC2=NC(=CO2)C(=O)N3CCC=C3C(=O)O[C@@H]1C(C)C)OC(=O)C)/C
InChI: InChI=1S/C30H37N3O8/c1-18(2)28-20(4)10-11-26(36)31-12-6-8-19(3)14-23(40-21(5)34)15-22(35)16-27-32-24(17-39-27)29(37)33-13-7-9-25(33)30(38)41-28/h6,8-11,14,17-18,20,23,28H,7,12-13,15-16H2,1-5H3,(H,31,36)/b8-6+,11-10+,19-14+/t20-,23-,28-/m1/s1
SMILES: CCOC1=CC2=C(C=C1)[C@H]3CC[C@]4([C@H]([C@@H]3CC2)CCC4=O)C
InChI: InChI=1S/C20H26O2/c1-3-22-14-5-7-15-13(12-14)4-6-17-16(15)10-11-20(2)18(17)8-9-19(20)21/h5,7,12,16-18H,3-4,6,8-11H2,1-2H3/t16-,17-,18+,20+/m1/s1
SMILES: CC1([C@H]2[C@@H]([C@@H](N1CC(=O)C3=CC=CC=C3)C4=CC=C(C=C4)C(=N)N)C(=O)N(C2=O)CC5=CC6=C(C=C5)OCO6)C
InChI: InChI=1S/C31H30N4O5/c1-31(2)26-25(29(37)34(30(26)38)15-18-8-13-23-24(14-18)40-17-39-23)27(20-9-11-21(12-10-20)28(32)33)35(31)16-22(36)19-6-4-3-5-7-19/h3-14,25-27H,15-17H2,1-2H3,(H3,32,33)/t25-,26-,27-/m0/s1
SMILES: C1=CC=C(C=C1)CN2C=C(C3=CC=CC=C32)[C@H]4[C@H]5[C@H](C(=O)NC5=O)SC6=C4SC(=O)N6
InChI: InChI=1S/C23H17N3O3S2/c27-20-17-16(19-22(25-23(29)31-19)30-18(17)21(28)24-20)14-11-26(10-12-6-2-1-3-7-12)15-9-5-4-8-13(14)15/h1-9,11,16-18H,10H2,(H,25,29)(H,24,27,28)/t16-,17-,18+/m0/s1
SMILES: CC(C)CCCCCCCCCC/C=C/C(=O)N[C@@H]1[C@H]([C@H]([C@H](O[C@H]1O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)NC(=O)C)CC([C@@H]3[C@H]([C@H]([C@@H](O3)N4C=CC(=O)NC4=O)O)O)O)O)O
InChI: InChI=1S/C39H64N4O16/c1-20(2)14-12-10-8-6-4-5-7-9-11-13-15-25(47)41-28-32(52)29(49)23(56-38(28)59-37-27(40-21(3)45)31(51)30(50)24(19-44)57-37)18-22(46)35-33(53)34(54)36(58-35)43-17-16-26(48)42-39(43)55/h13,15-17,20,22-24,27-38,44,46,49-54H,4-12,14,18-19H2,1-3H3,(H,40,45)(H,41,47)(H,42,48,55)/b15-13+/t22?,23-,24-,27-,28-,29+,30-,31-,32-,33+,34-,35-,36-,37+,38+/m1/s1
SMILES: C[C@@H]1C[C@H]2[C@@H](CO[C@H](O2)C3=CC4=CC=CC=C4C=C3)O[C@H]([C@@H](C1)OCC5=CC=CC=C5)COCC6=CC=CC=C6
InChI: InChI=1S/C35H38O5/c1-25-18-31(37-22-27-12-6-3-7-13-27)33(23-36-21-26-10-4-2-5-11-26)39-34-24-38-35(40-32(34)19-25)30-17-16-28-14-8-9-15-29(28)20-30/h2-17,20,25,31-35H,18-19,21-24H2,1H3/t25-,31+,32-,33-,34+,35+/m0/s1
SMILES: CC[C@H](C)N1C(=O)[C@H]2[C@@H](C1=O)[C@]3(C4=C(C=CC(=C4)Cl)NC3=O)N[C@H]2C(C)C
InChI: InChI=1S/C20H24ClN3O3/c1-5-10(4)24-17(25)14-15(18(24)26)20(23-16(14)9(2)3)12-8-11(21)6-7-13(12)22-19(20)27/h6-10,14-16,23H,5H2,1-4H3,(H,22,27)/t10-,14-,15-,16-,20-/m0/s1
SMILES: CC1=CC=C(C=C1)C(=O)N[C@@H]2CCCC[C@H]2NC(=O)C3=CC=C(C=C3)C
InChI: InChI=1S/C22H26N2O2/c1-15-7-11-17(12-8-15)21(25)23-19-5-3-4-6-20(19)24-22(26)18-13-9-16(2)10-14-18/h7-14,19-20H,3-6H2,1-2H3,(H,23,25)(H,24,26)/t19-,20-/m1/s1
SMILES: CCOC1=CC=CC2=C1N[C@H]([C@H]3[C@H]2C=CC3)C4=CC=C(C=C4)C(=O)O
InChI: InChI=1S/C21H21NO3/c1-2-25-18-8-4-7-17-15-5-3-6-16(15)19(22-20(17)18)13-9-11-14(12-10-13)21(23)24/h3-5,7-12,15-16,19,22H,2,6H2,1H3,(H,23,24)/t15-,16-,19+/m1/s1
SMILES: C[C@@H]1CC[C@H]([C@@H](C1)O[C@H]2[C@@H](CC(=O)O2)CCCCCCC=C)C(C)C
InChI: InChI=1S/C22H38O3/c1-5-6-7-8-9-10-11-18-15-21(23)25-22(18)24-20-14-17(4)12-13-19(20)16(2)3/h5,16-20,22H,1,6-15H2,2-4H3/t17-,18-,19+,20-,22-/m1/s1
SMILES: C1CN(CCN1C2=NC=CC=N2)C(=O)[C@@H]3[C@H]4C(=O)O[C@@H]([C@@H](N4[C@@H]([C@]35C6=C(C=CC(=C6)C#CCNC(=O)N)NC5=O)C7=CC=C(C=C7)OCCO)C8=CC=CC=C8)C9=CC=CC=C9
InChI: InChI=1S/C47H44N8O7/c48-45(60)49-20-7-9-30-14-19-36-35(29-30)47(44(59)52-36)37(42(57)53-23-25-54(26-24-53)46-50-21-8-22-51-46)39-43(58)62-40(32-12-5-2-6-13-32)38(31-10-3-1-4-11-31)55(39)41(47)33-15-17-34(18-16-33)61-28-27-56/h1-6,8,10-19,21-22,29,37-41,56H,20,23-28H2,(H,52,59)(H3,48,49,60)/t37-,38-,39-,40+,41+,47-/m0/s1
SMILES: C[N+]1=C(C(=C)[C@@H]([C@H](C1)C(=O)C2=CC=CC=C2)C3=CC=CC=C3)C4=CC=CC=C4
InChI: InChI=1S/C26H24NO/c1-19-24(20-12-6-3-7-13-20)23(26(28)22-16-10-5-11-17-22)18-27(2)25(19)21-14-8-4-9-15-21/h3-17,23-24H,1,18H2,2H3/q+1/t23-,24+/m0/s1
SMILES: C1CCC(=CC1)CCNC2=C3C(=NC=N2)N(C=N3)[C@H]4[C@@H]([C@@H]([C@H](O4)CO)O)NC(=O)COC5=CC=CC=C5
InChI: InChI=1S/C26H32N6O5/c33-13-19-23(35)21(31-20(34)14-36-18-9-5-2-6-10-18)26(37-19)32-16-30-22-24(28-15-29-25(22)32)27-12-11-17-7-3-1-4-8-17/h2,5-7,9-10,15-16,19,21,23,26,33,35H,1,3-4,8,11-14H2,(H,31,34)(H,27,28,29)/t19-,21-,23-,26-/m1/s1
SMILES: C[C@@H](C(=O)OCC(=O)NCC(=O)NC)N1C(=O)[C@@H]2CC=CC[C@H]2C1=O
InChI: InChI=1S/C16H21N3O6/c1-9(16(24)25-8-13(21)18-7-12(20)17-2)19-14(22)10-5-3-4-6-11(10)15(19)23/h3-4,9-11H,5-8H2,1-2H3,(H,17,20)(H,18,21)/t9-,10+,11+/m0/s1
SMILES: C=CCO[C@@H]1[C@@H]([C@@H]([C@@H]([C@H](O1)CO)O)O)O
InChI: InChI=1S/C9H16O6/c1-2-3-14-9-8(13)7(12)6(11)5(4-10)15-9/h2,5-13H,1,3-4H2/t5-,6-,7-,8-,9+/m1/s1
SMILES: C1CC[C@H]([C@@H](C1)OC(=O)NC2=CC=C(C=C2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)F
InChI: InChI=1S/C19H26FNO8/c20-12-3-1-2-4-13(12)29-19(26)21-10-5-7-11(8-6-10)27-18-17(25)16(24)15(23)14(9-22)28-18/h5-8,12-18,22-25H,1-4,9H2,(H,21,26)/t12-,13-,14-,15-,16+,17-,18-/m1/s1
SMILES: C[C@@]1([C@](OC(=O)[C@@H](O1)C(C)([C@H]2C(=O)O[C@@]([C@](O2)(C)OC)(C)OC)O)(C)OC)OC
InChI: InChI=1S/C18H30O11/c1-14(21,10-12(19)28-17(4,24-8)15(2,22-6)26-10)11-13(20)29-18(5,25-9)16(3,23-7)27-11/h10-11,21H,1-9H3/t10-,11-,15-,16-,17-,18-/m1/s1
SMILES: COC(=O)[C@H]1CCN2[C@]1(SC(=N2)C3=CC=CC=C3)C4=CC=CC=C4
InChI: InChI=1S/C19H18N2O2S/c1-23-18(22)16-12-13-21-19(16,15-10-6-3-7-11-15)24-17(20-21)14-8-4-2-5-9-14/h2-11,16H,12-13H2,1H3/t16-,19+/m1/s1
SMILES: C[C@@H]1CCCC[C@@]12C(=O)N(C(=O)N2)CC(=O)N[C@@H](C)C3=CC=CO3
InChI: InChI=1S/C17H23N3O4/c1-11-6-3-4-8-17(11)15(22)20(16(23)19-17)10-14(21)18-12(2)13-7-5-9-24-13/h5,7,9,11-12H,3-4,6,8,10H2,1-2H3,(H,18,21)(H,19,23)/t11-,12+,17+/m1/s1
SMILES: C[C@H]\1C[C@](C/C=C/[C@H]2[C@@H](C(=C)[C@H]([C@@H]3[C@@]2([C@@H](/C=C1)OC(=O)C)C(=O)N[C@H]3CC4=CC(=CC=C4)O)C)O)(CO)O
InChI: InChI=1S/C30H39NO7/c1-17-10-11-25(38-20(4)33)30-23(9-6-12-29(37,15-17)16-32)27(35)19(3)18(2)26(30)24(31-28(30)36)14-21-7-5-8-22(34)13-21/h5-11,13,17-18,23-27,32,34-35,37H,3,12,14-16H2,1-2,4H3,(H,31,36)/b9-6+,11-10+/t17-,18-,23+,24+,25-,26+,27-,29-,30-/m1/s1
SMILES: CO[C@@]12[C@H]3[C@@H]([C@@H](O1)C(=O)C4=CC=CC=C24)C(=O)N(C3=O)C5=CC=CC=C5
InChI: InChI=1S/C20H15NO5/c1-25-20-13-10-6-5-9-12(13)16(22)17(26-20)14-15(20)19(24)21(18(14)23)11-7-3-2-4-8-11/h2-10,14-15,17H,1H3/t14-,15-,17+,20+/m0/s1
SMILES: C[C@H]1[C@H](O[C@H](O[C@H]1C2=CC=C(C=C2)CO)C3=CC=C(C=C3)CNS(=O)(=O)C4=CC=CC=C4)CSC5=C(C=CC=N5)C(=O)O
InChI: InChI=1S/C32H32N2O7S2/c1-21-28(20-42-30-27(31(36)37)8-5-17-33-30)40-32(41-29(21)24-13-11-23(19-35)12-14-24)25-15-9-22(10-16-25)18-34-43(38,39)26-6-3-2-4-7-26/h2-17,21,28-29,32,34-35H,18-20H2,1H3,(H,36,37)/t21-,28+,29+,32+/m0/s1
SMILES: CCOC1=C(C=CC(=C1)[C@H]2C3=CC[C@H]4[C@@H]([C@@H]3CC5=C2C(=O)C=C(C5=O)C)C(=O)N(C4=O)C6=CC(=C(C=C6)C(=O)O)O)O
InChI: InChI=1S/C32H27NO9/c1-3-42-25-11-15(4-9-22(25)34)26-17-7-8-19-27(20(17)13-21-28(26)24(36)10-14(2)29(21)37)31(39)33(30(19)38)16-5-6-18(32(40)41)23(35)12-16/h4-7,9-12,19-20,26-27,34-35H,3,8,13H2,1-2H3,(H,40,41)/t19-,20+,26-,27-/m0/s1
SMILES: C=C1[C@H]([C@H](NC(=O)N1)C2=C(C=CC=C2Cl)Cl)C(=O)NC3=CC=CC(=C3)C(F)(F)F
InChI: InChI=1S/C19H14Cl2F3N3O2/c1-9-14(17(28)26-11-5-2-4-10(8-11)19(22,23)24)16(27-18(29)25-9)15-12(20)6-3-7-13(15)21/h2-8,14,16H,1H2,(H,26,28)(H2,25,27,29)/t14-,16+/m1/s1
SMILES: CC(C)CC(CC(=O)NO)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(=O)O)C(=O)NCC(=O)NCC(=O)N[C@@H](CCCCNC(=O)CCCC[C@H]1[C@@H]2[C@H](CS1)NC(=O)N2)C(=O)N
InChI: InChI=1S/C36H60N10O13S/c1-19(2)13-20(14-27(49)46-59)33(55)43-23(17-47)35(57)42-22(10-11-30(52)53)34(56)40-15-28(50)39-16-29(51)41-21(32(37)54)7-5-6-12-38-26(48)9-4-3-8-25-31-24(18-60-25)44-36(58)45-31/h19-25,31,47,59H,3-18H2,1-2H3,(H2,37,54)(H,38,48)(H,39,50)(H,40,56)(H,41,51)(H,42,57)(H,43,55)(H,46,49)(H,52,53)(H2,44,45,58)/t20?,21-,22-,23-,24-,25-,31-/m0/s1
SMILES: CC(=O)N=C1N([C@H]2CS(=O)(=O)C[C@@H]2S1)C3=CC(=C(C=C3)OC)Cl
InChI: InChI=1S/C14H15ClN2O4S2/c1-8(18)16-14-17(9-3-4-12(21-2)10(15)5-9)11-6-23(19,20)7-13(11)22-14/h3-5,11,13H,6-7H2,1-2H3/t11-,13-/m0/s1
SMILES: CCCCCCCCCCCCCCCC(=O)OC[C@@H](COP(=O)(OCCCN)OC1[C@@H]([C@H](C([C@H]([C@H]1O)O)OP(=O)(O)O)O)O)OC(=O)CCCCCCCCCCCCCCC
InChI: InChI=1S/C44H87NO16P2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-30-37(46)56-34-36(59-38(47)31-28-26-24-22-20-18-16-14-12-10-8-6-4-2)35-58-63(55,57-33-29-32-45)61-44-41(50)39(48)43(40(49)42(44)51)60-62(52,53)54/h36,39-44,48-51H,3-35,45H2,1-2H3,(H2,52,53,54)/t36-,39-,40+,41+,42+,43?,44?,63?/m0/s1
SMILES: CC1=C(C(=CC=C1)C)C(=O)OCC(=O)[C@H](CCCN=C(N)N)NC(=O)CCCCCNC(=O)[C@H](CC2=CC(=C(C=C2)O)[125I])NC(=O)[C@H](CCCCNC(=O)CCCCC3[C@@H]4[C@H](CS3)NC(=O)N4)NC(=O)C
InChI: InChI=1S/C49H71IN10O10S/c1-29-13-11-14-30(2)43(29)47(68)70-27-39(63)34(16-12-24-55-48(51)52)57-42(65)19-5-4-9-23-54-45(66)36(26-32-20-21-38(62)33(50)25-32)58-46(67)35(56-31(3)61)15-8-10-22-53-41(64)18-7-6-17-40-44-37(28-71-40)59-49(69)60-44/h11,13-14,20-21,25,34-37,40,44,62H,4-10,12,15-19,22-24,26-28H2,1-3H3,(H,53,64)(H,54,66)(H,56,61)(H,57,65)(H,58,67)(H4,51,52,55)(H2,59,60,69)/t34-,35-,36-,37-,40?,44-/m0/s1/i50-2
SMILES: C[C@@H](C1=CC=CC=C1)NC(=O)COC(=O)CCN2C(=O)[C@H]3CC=CC[C@@H]3C2=O
InChI: InChI=1S/C21H24N2O5/c1-14(15-7-3-2-4-8-15)22-18(24)13-28-19(25)11-12-23-20(26)16-9-5-6-10-17(16)21(23)27/h2-8,14,16-17H,9-13H2,1H3,(H,22,24)/t14-,16-,17-/m0/s1
SMILES: C1C[C@H]2[C@@H](C[C@@H]1N2)NC(=O)C3=CC=C(C=C3)OC4=NC(=CO4)C#N
InChI: InChI=1S/C17H16N4O3/c18-8-12-9-23-17(20-12)24-13-4-1-10(2-5-13)16(22)21-15-7-11-3-6-14(15)19-11/h1-2,4-5,9,11,14-15,19H,3,6-7H2,(H,21,22)/t11-,14+,15-/m1/s1
SMILES: COC(=O)CCCCCC[C@H]1[C@@H](C[C@H]([C@@H]1C=O)OC2CCCCO2)Cl
InChI: InChI=1S/C19H31ClO5/c1-23-18(22)9-5-3-2-4-8-14-15(13-21)17(12-16(14)20)25-19-10-6-7-11-24-19/h13-17,19H,2-12H2,1H3/t14-,15-,16-,17-,19?/m1/s1
SMILES: C[C@@H]1CC[C@@]2(C([C@@]1(C)CC/C(=C/C(=O)O)/C=O)CCC=C2C)C
InChI: InChI=1S/C20H30O3/c1-14-6-5-7-17-19(14,3)10-8-15(2)20(17,4)11-9-16(13-21)12-18(22)23/h6,12-13,15,17H,5,7-11H2,1-4H3,(H,22,23)/b16-12-/t15-,17?,19+,20+/m1/s1
SMILES: C1=C(C(=O)NC(=O)N1[C@H]2[C@@H]([C@@H]([C@@H](O2)CO)O)O)Br
InChI: InChI=1S/C9H11BrN2O6/c10-3-1-12(9(17)11-7(3)16)8-6(15)5(14)4(2-13)18-8/h1,4-6,8,13-15H,2H2,(H,11,16,17)/t4-,5+,6+,8+/m0/s1
SMILES: C[C@H](CCCC(C)C)[C@H]1CC[C@@]2([C@@]1(CCC3=C2/C(=N/O)/CC4[C@@]3(CC[C@@H](C4(C)C)O)C)C)C
InChI: InChI=1S/C30H51NO2/c1-19(2)10-9-11-20(3)21-12-17-30(8)26-22(13-16-29(21,30)7)28(6)15-14-25(32)27(4,5)24(28)18-23(26)31-33/h19-21,24-25,32-33H,9-18H2,1-8H3/b31-23+/t20-,21-,24?,25+,28-,29-,30+/m1/s1
SMILES: CC1=N[C@H]2C=CC=C[C@H]2C(=O)N1/N=C\C3=CC(=C(C=C3)OC)OC
InChI: InChI=1S/C18H19N3O3/c1-12-20-15-7-5-4-6-14(15)18(22)21(12)19-11-13-8-9-16(23-2)17(10-13)24-3/h4-11,14-15H,1-3H3/b19-11-/t14-,15+/m1/s1
SMILES: C[C@]12CCC3C(C1CC[C@]2(C)O)CC[C@@H]4[C@@]3(C=CC(=O)C4)C
InChI: InChI=1S/C20H30O2/c1-18-9-6-14(21)12-13(18)4-5-15-16(18)7-10-19(2)17(15)8-11-20(19,3)22/h6,9,13,15-17,22H,4-5,7-8,10-12H2,1-3H3/t13-,15?,16?,17?,18-,19-,20-/m0/s1
SMILES: CCCC[C@@H](C)C1=C(C(=NO1)C)C2=N[C@H]([C@@H](O2)C3=CC=CC=C3)COC
InChI: InChI=1S/C21H28N2O3/c1-5-6-10-14(2)19-18(15(3)23-26-19)21-22-17(13-24-4)20(25-21)16-11-8-7-9-12-16/h7-9,11-12,14,17,20H,5-6,10,13H2,1-4H3/t14-,17+,20+/m1/s1
SMILES: CC(=CCCC(C)(CCCC(C)(CCCC(C)(CCCC(C)(CCCC(C)(CCCC(C)(C(CC/C(=C/CC/C(=C/CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)/C)/C)O)O)O)O)O)O)O)C
InChI: InChI=1S/C51H96O13/c1-37(2)18-12-24-46(5,57)25-13-26-47(6,58)27-14-28-48(7,59)29-15-30-49(8,60)31-16-32-50(9,61)33-17-34-51(10,62)41(53)22-21-38(3)19-11-20-39(4)23-35-63-45-44(56)43(55)42(54)40(36-52)64-45/h18-19,23,40-45,52-62H,11-17,20-22,24-36H2,1-10H3/b38-19+,39-23+/t40-,41?,42-,43+,44-,45-,46?,47?,48?,49?,50?,51?/m1/s1
SMILES: CC1=NC2=CC=CC=C2C(=C1)COC3=CC=C(C=C3)[C@@]4(C[C@@H]4C(=O)NO)C(=O)N5CCCC5
InChI: InChI=1S/C26H27N3O4/c1-17-14-18(21-6-2-3-7-23(21)27-17)16-33-20-10-8-19(9-11-20)26(15-22(26)24(30)28-32)25(31)29-12-4-5-13-29/h2-3,6-11,14,22,32H,4-5,12-13,15-16H2,1H3,(H,28,30)/t22-,26-/m1/s1
SMILES: C[C@@]12C[C@H](C([C@]1(CC(=O)[C@@]3([C@H]2CC=C4[C@@H]3C=C(C(=O)C4(C)C)O)C)C)[C@@](C)(C(=O)/C=C/C(C)(C)O)O)O
InChI: InChI=1S/C30H42O7/c1-25(2,36)12-11-21(33)30(8,37)23-19(32)14-27(5)20-10-9-16-17(13-18(31)24(35)26(16,3)4)29(20,7)22(34)15-28(23,27)6/h9,11-13,17,19-20,23,31-32,36-37H,10,14-15H2,1-8H3/b12-11+/t17-,19+,20-,23?,27-,28+,29-,30+/m0/s1
SMILES: CC(=O)O[C@@H]1[C@H]2CC[C@@H]1[C@@H](CC2)[N+]3(CCCC3)C
InChI: InChI=1S/C15H26NO2/c1-11(17)18-15-12-5-7-13(15)14(8-6-12)16(2)9-3-4-10-16/h12-15H,3-10H2,1-2H3/q+1/t12-,13+,14+,15+/m0/s1
SMILES: C1CCN(CC1)C(=O)C2=CC3=C(C=C2)N[C@H]([C@H]4[C@H]3C=CC4)C5=CC(=CC=C5)[N+](=O)[O-]
InChI: InChI=1S/C24H25N3O3/c28-24(26-12-2-1-3-13-26)17-10-11-22-21(15-17)19-8-5-9-20(19)23(25-22)16-6-4-7-18(14-16)27(29)30/h4-8,10-11,14-15,19-20,23,25H,1-3,9,12-13H2/t19-,20-,23+/m1/s1
SMILES: CCC1=N[C@@]2(C3=CC=CC=C3C(=O)[C@@]2(C1C(=O)OCC)O)O
InChI: InChI=1S/C16H17NO5/c1-3-11-12(14(19)22-4-2)15(20)13(18)9-7-5-6-8-10(9)16(15,21)17-11/h5-8,12,20-21H,3-4H2,1-2H3/t12?,15-,16+/m1/s1
SMILES: C1[C@@H]2[C@@H]([C@H](O1)[C@H]([C@H](O2)O[C@@H]3[C@H]([C@H](O[C@@H]([C@@H]3OS(=O)(=O)O)CO)O)O)O)O
InChI: InChI=1S/C12H20O13S/c13-1-3-8(25-26(18,19)20)10(6(15)11(17)22-3)24-12-7(16)9-5(14)4(23-12)2-21-9/h3-17H,1-2H2,(H,18,19,20)/t3-,4-,5+,6-,7-,8+,9+,10-,11+,12-/m1/s1
SMILES: C[C@@H]1[C@@H](O[C@@H](O[C@@H]1C2=CC=C(C=C2)CO)C3=CC(=CC=C3)NC(=O)CCCCCNC(=O)C)CN4CCC(CC4)(C5=CC=C(C=C5)Cl)O
InChI: InChI=1S/C38H48ClN3O6/c1-26-34(24-42-21-18-38(46,19-22-42)31-14-16-32(39)17-15-31)47-37(48-36(26)29-12-10-28(25-43)11-13-29)30-7-6-8-33(23-30)41-35(45)9-4-3-5-20-40-27(2)44/h6-8,10-17,23,26,34,36-37,43,46H,3-5,9,18-22,24-25H2,1-2H3,(H,40,44)(H,41,45)/t26-,34+,36+,37+/m1/s1
SMILES: C1=CC=C2C(=C1)C3=NC4=CC=CC=C4S[C@H]([C@@H]3C2=O)C5=C(C=CC(=C5)Br)F
InChI: InChI=1S/C22H13BrFNOS/c23-12-9-10-16(24)15(11-12)22-19-20(13-5-1-2-6-14(13)21(19)26)25-17-7-3-4-8-18(17)27-22/h1-11,19,22H/t19-,22-/m0/s1
SMILES: C[C@H]1[C@H](O[C@H](O[C@H]1C2=CC=C(C=C2)CO)C3=CC=C(C=C3)CNC(=O)N[C@@H](CC4=CC=CC=C4)C(=O)OC)CN(C)[C@H](C)C5=CC6=CC=CC=C6C=C5
InChI: InChI=1S/C44H49N3O6/c1-29-40(27-47(3)30(2)37-23-22-34-12-8-9-13-38(34)25-37)52-43(53-41(29)35-18-16-33(28-48)17-19-35)36-20-14-32(15-21-36)26-45-44(50)46-39(42(49)51-4)24-31-10-6-5-7-11-31/h5-23,25,29-30,39-41,43,48H,24,26-28H2,1-4H3,(H2,45,46,50)/t29-,30+,39-,40+,41+,43+/m0/s1
SMILES: C1C[C@H]2C[C@@H]1[C@H]([C@@H]2[Sn](C3=CC=CC=C3)(C4=CC=CC=C4)C5=CC=CC=C5)COC(=O)C6=CC=CC7=CC=CC=C76
InChI: InChI=1S/C19H19O2.3C6H5.Sn/c20-19(21-12-16-11-13-8-9-15(16)10-13)18-7-3-5-14-4-1-2-6-17(14)18;3*1-2-4-6-5-3-1;/h1-7,11,13,15-16H,8-10,12H2;3*1-5H;/t13-,15+,16+;;;;/m0..../s1
SMILES: COC1=C(C=CC(=C1)[C@@H]2[C@H](C(=CC3=CC(=C(C=C23)O[Si](C)(C)C)OC)C(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)O[Si](C)(C)C
InChI: InChI=1S/C32H50O8Si4/c1-35-26-18-21(15-16-25(26)37-41(3,4)5)29-23-20-28(38-42(6,7)8)27(36-2)19-22(23)17-24(31(33)39-43(9,10)11)30(29)32(34)40-44(12,13)14/h15-20,29-30H,1-14H3/t29-,30-/m0/s1
SMILES: CSC1=CC=C(C=C1)CCC(=O)C2=C(C=CC=C2O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O
InChI: InChI=1S/C22H26O8S/c1-31-13-8-5-12(6-9-13)7-10-15(25)18-14(24)3-2-4-16(18)29-22-21(28)20(27)19(26)17(11-23)30-22/h2-6,8-9,17,19-24,26-28H,7,10-11H2,1H3/t17-,19-,20+,21-,22-/m1/s1
SMILES: C1CC[NH+]2CCC[C@H]([C@@H]2C1)COC(=O)C3=NN4C=C(C=NC4=C3)Br
InChI: InChI=1S/C17H21BrN4O2/c18-13-9-19-16-8-14(20-22(16)10-13)17(23)24-11-12-4-3-7-21-6-2-1-5-15(12)21/h8-10,12,15H,1-7,11H2/p+1/t12-,15-/m0/s1
SMILES: C[C@H]1[C@H](C(N[C@H]1[C@@H]([C@@H](C)O)C(=O)O)C(=O)O)S[C@H]2C[C@@H](NC2)C(=O)N(C)C
InChI: InChI=1S/C17H29N3O6S/c1-7-12(11(8(2)21)16(23)24)19-13(17(25)26)14(7)27-9-5-10(18-6-9)15(22)20(3)4/h7-14,18-19,21H,5-6H2,1-4H3,(H,23,24)(H,25,26)/t7-,8-,9+,10-,11-,12-,13?,14-/m1/s1
SMILES: CCC1=CC=CC=C1N2C[C@@]34C=C[C@@H](O3)[C@@H]([C@@H]4C2=O)C(=O)O
InChI: InChI=1S/C17H17NO4/c1-2-10-5-3-4-6-11(10)18-9-17-8-7-12(22-17)13(16(20)21)14(17)15(18)19/h3-8,12-14H,2,9H2,1H3,(H,20,21)/t12-,13+,14-,17-/m1/s1
SMILES: CC[NH+](CC)CC(=O)N[C@]1(CCCC[C@@H]1C2=CC=C(C=C2)O)C
InChI: InChI=1S/C19H30N2O2/c1-4-21(5-2)14-18(23)20-19(3)13-7-6-8-17(19)15-9-11-16(22)12-10-15/h9-12,17,22H,4-8,13-14H2,1-3H3,(H,20,23)/p+1/t17-,19+/m1/s1
SMILES: CC(C)(C)N1C(=O)[C@H]2CC=C3[C@H]([C@H]2C1=O)CC4=C([C@H]3C5=CC=C(C=C5)O)C(=O)C=C(C4=O)Br
InChI: InChI=1S/C26H24BrNO5/c1-26(2,3)28-24(32)15-9-8-14-16(21(15)25(28)33)10-17-22(19(30)11-18(27)23(17)31)20(14)12-4-6-13(29)7-5-12/h4-8,11,15-16,20-21,29H,9-10H2,1-3H3/t15-,16+,20-,21-/m0/s1
SMILES: C[C@@]1(CC[C@@](C[C@@H]1Br)([C@@]2([C@@H](C[C@@H](C2(C)C)Br)O)C)O)Cl
InChI: InChI=1S/C15H25Br2ClO2/c1-12(2)9(16)7-11(19)14(12,4)15(20)6-5-13(3,18)10(17)8-15/h9-11,19-20H,5-8H2,1-4H3/t9-,10-,11+,13-,14+,15+/m0/s1
SMILES: C[C@@]12[C@@H]([C@@H](C[C@@H](O1)N3C4=CC=CC=C4C5=C6C(=C7C8=CC=CC=C8N2C7=C53)CN(C6=O)CC(=O)OC)N(C)C(=O)OC(C)(C)C)OC
InChI: InChI=1S/C36H38N4O7/c1-35(2,3)47-34(43)37(5)24-16-25-39-22-14-10-8-12-19(22)28-29-21(17-38(33(29)42)18-26(41)44-6)27-20-13-9-11-15-23(20)40(31(27)30(28)39)36(4,46-25)32(24)45-7/h8-15,24-25,32H,16-18H2,1-7H3/t24-,25-,32-,36+/m1/s1
SMILES: CCC[C@H](CC(=O)O[C@H]1C[C@H](CC[C@@H]1C(C)C)C)N2CCCC2=S
InChI: InChI=1S/C20H35NO2S/c1-5-7-16(21-11-6-8-19(21)24)13-20(22)23-18-12-15(4)9-10-17(18)14(2)3/h14-18H,5-13H2,1-4H3/t15-,16+,17+,18-/m0/s1
SMILES: CC1=CC=NC2=C(C=CC(=C12)Cl)C(=O)N3CCC(CC3)N4CC[C@@H]([C@@H](C4)CO)CC5=CC(=C(C=C5)Cl)Cl
InChI: InChI=1S/C29H32Cl3N3O2/c1-18-6-10-33-28-23(3-5-25(31)27(18)28)29(37)34-12-8-22(9-13-34)35-11-7-20(21(16-35)17-36)14-19-2-4-24(30)26(32)15-19/h2-6,10,15,20-22,36H,7-9,11-14,16-17H2,1H3/t20-,21+/m1/s1
SMILES: CC1=CC(=C(C=C1)N2C(=O)[C@H]3[C@@H]4C=CC5=CC=CC=C5N4[C@H]([C@H]3C2=O)C(=O)C)C
InChI: InChI=1S/C24H22N2O3/c1-13-8-10-17(14(2)12-13)26-23(28)20-19-11-9-16-6-4-5-7-18(16)25(19)22(15(3)27)21(20)24(26)29/h4-12,19-22H,1-3H3/t19-,20-,21-,22-/m0/s1
SMILES: C[C@H]1CCCC[C@H]1NC(=O)[C@@H](C)OC(=O)CNC(=O)C2=CC=CC=C2
InChI: InChI=1S/C19H26N2O4/c1-13-8-6-7-11-16(13)21-18(23)14(2)25-17(22)12-20-19(24)15-9-4-3-5-10-15/h3-5,9-10,13-14,16H,6-8,11-12H2,1-2H3,(H,20,24)(H,21,23)/t13-,14+,16+/m0/s1
SMILES: CC(C)C[C@@H](CC(=O)N[C@@H](CCC(=O)O)CC(=O)O)NC(=O)[C@@H]1CNCC[C@H]1NC(=O)C[C@H](C(C)C)NC(=O)C[C@H](CC(C)C)NC(=O)[C@@H]2CNCC[C@H]2N
InChI: InChI=1S/C38H68N8O9/c1-21(2)13-25(15-32(47)42-24(17-36(52)53)7-8-35(50)51)44-38(55)28-20-41-12-10-30(28)45-34(49)18-31(23(5)6)46-33(48)16-26(14-22(3)4)43-37(54)27-19-40-11-9-29(27)39/h21-31,40-41H,7-20,39H2,1-6H3,(H,42,47)(H,43,54)(H,44,55)(H,45,49)(H,46,48)(H,50,51)(H,52,53)/t24-,25-,26-,27+,28+,29+,30+,31+/m0/s1
SMILES: CC(=O)OC[C@@H]1[C@@H]2[C@H]([C@@H](O1)N3C(=O)NC(=O)C=N3)OC(O2)(C)C
InChI: InChI=1S/C13H17N3O7/c1-6(17)20-5-7-9-10(23-13(2,3)22-9)11(21-7)16-12(19)15-8(18)4-14-16/h4,7,9-11H,5H2,1-3H3,(H,15,18,19)/t7-,9-,10-,11-/m1/s1
SMILES: C[C@@H]1[C@H](OC2(O1)CCCC2)C(=O)[C@H]([C@@H]3CC4=CC5=CC(=CC(=C5C(=C4C(=O)[C@H]3O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CBr)OC(=O)CCl)O)SC7=CC=CC=C7)O)OCOCC8=CC=CC=C8)OC(=O)CCl)OC
InChI: InChI=1S/C49H51BrCl2O15S/c1-26-43(67-49(66-26)15-9-10-16-49)41(57)44(59-2)32-19-29-17-28-18-30(62-35(53)22-51)20-33(61-25-60-24-27-11-5-3-6-12-27)37(28)39(55)38(29)40(56)45(32)65-48-47(68-31-13-7-4-8-14-31)42(58)46(34(21-50)63-48)64-36(54)23-52/h3-8,11-14,17-18,20,26,32,34,42-48,55,58H,9-10,15-16,19,21-25H2,1-2H3/t26-,32+,34-,42+,43+,44+,45+,46-,47-,48+/m1/s1
SMILES: C1C[C@@H]2C=C[C@H]1[C@H]([C@H]2C(=O)[O-])C(=O)NCC3=CC=CS3
InChI: InChI=1S/C15H17NO3S/c17-14(16-8-11-2-1-7-20-11)12-9-3-5-10(6-4-9)13(12)15(18)19/h1-3,5,7,9-10,12-13H,4,6,8H2,(H,16,17)(H,18,19)/p-1/t9-,10+,12-,13+/m1/s1
SMILES: CC(=O)N1C[C@]23[C@@H](C[C@H](O2)[C@@H]4[C@H]3O4)CC15CCCCCC5
InChI: InChI=1S/C17H25NO3/c1-11(19)18-10-17-12(8-13(21-17)14-15(17)20-14)9-16(18)6-4-2-3-5-7-16/h12-15H,2-10H2,1H3/t12-,13-,14+,15+,17+/m0/s1
SMILES: CC/C=C/1\[C@H]([C@@H](N2C(=NC=N2)N1)C3=C(C(=CC(=C3)OC)OC)OC)C(=O)OCC
InChI: InChI=1S/C20H26N4O5/c1-6-8-14-16(19(25)29-7-2)17(24-20(23-14)21-11-22-24)13-9-12(26-3)10-15(27-4)18(13)28-5/h8-11,16-17H,6-7H2,1-5H3,(H,21,22,23)/b14-8+/t16-,17+/m1/s1
SMILES: CCCN(C[C@@]1(CC[C@@H]2[C@@]1(CCC=C(CC[C@@H](CC3=CC(=C2C=C3)C(=O)C4=CC=C(O4)C5=C(C=CC(=C5)C(F)(F)F)Cl)O)C)C)O)C(=O)O[C@H]6C[C@H](CC[C@@H]6C(C)C)C
InChI: InChI=1S/C48H61ClF3NO6/c1-7-23-53(45(56)59-43-24-31(5)11-15-35(43)29(2)3)28-47(57)22-20-39-36-16-12-32(25-34(54)14-10-30(4)9-8-21-46(39,47)6)26-37(36)44(55)42-19-18-41(58-42)38-27-33(48(50,51)52)13-17-40(38)49/h9,12-13,16-19,26-27,29,31,34-35,39,43,54,57H,7-8,10-11,14-15,20-25,28H2,1-6H3/t31-,34-,35+,39-,43-,46-,47+/m0/s1
SMILES: C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O)O)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)O)O)O
InChI: InChI=1S/C12H22O11/c13-1-3-5(15)7(17)8(18)12(22-3)23-10-6(16)4(2-14)21-11(20)9(10)19/h3-20H,1-2H2/t3-,4-,5+,6-,7+,8-,9-,10+,11+,12+/m1/s1
SMILES: C1[C@@H]([C@H](O[C@H]1N2C=C(C(=O)NC2=O)CC[18F])CO)O
InChI: InChI=1S/C11H15FN2O5/c12-2-1-6-4-14(11(18)13-10(6)17)9-3-7(16)8(5-15)19-9/h4,7-9,15-16H,1-3,5H2,(H,13,17,18)/t7-,8+,9+/m0/s1/i12-1
SMILES: CC1([C@H]([C@@H](C2=C(O1)C3=CC=CC=C3C(=C2)C#N)O)Br)C
InChI: InChI=1S/C16H14BrNO2/c1-16(2)15(17)13(19)12-7-9(8-18)10-5-3-4-6-11(10)14(12)20-16/h3-7,13,15,19H,1-2H3/t13-,15+/m1/s1
SMILES: C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2=O)[C@H]([C@@H](C4=CC(=O)CC[C@]34C)O)O
InChI: InChI=1S/C19H26O4/c1-18-7-5-10(20)9-13(18)16(22)17(23)15-11-3-4-14(21)19(11,2)8-6-12(15)18/h9,11-12,15-17,22-23H,3-8H2,1-2H3/t11-,12-,15-,16+,17+,18+,19-/m0/s1
SMILES: C[C@@H]1C[C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](C(=O)C(C(=O)O[C@H]([C@@]3([C@H]4[C@@H](C(=NCN(N4C(=O)O3)CCCN5C=C(N=C5)C6=CC=CC=C6)[C@@H](C[C@]2(C)OC)C)C)C)C)(C)F)C)O)N(C)C
InChI: InChI=1S/C43H63FN6O9/c1-25-21-41(6,55-11)37(58-38-34(51)32(47(9)10)20-26(2)56-38)28(4)36(52)42(7,44)39(53)57-29(5)43(8)35-27(3)33(25)46-24-49(50(35)40(54)59-43)19-15-18-48-22-31(45-23-48)30-16-13-12-14-17-30/h12-14,16-17,22-23,25-29,32,34-35,37-38,51H,15,18-21,24H2,1-11H3/t25-,26-,27-,28+,29+,32+,34-,35-,37-,38+,41+,42?,43-/m1/s1
SMILES: CC1=CCC[C@]2([C@@H](CC[C@]2(CSC3=NC4=CC=CC=C4S3)O)C5=C(C=C(C[C@H](CC1)O)C=C5)C(=O)C6CCCCC6)C
InChI: InChI=1S/C36H45NO3S2/c1-24-9-8-19-35(2)30(18-20-36(35,40)23-41-34-37-31-12-6-7-13-32(31)42-34)28-17-15-25(21-27(38)16-14-24)22-29(28)33(39)26-10-4-3-5-11-26/h6-7,9,12-13,15,17,22,26-27,30,38,40H,3-5,8,10-11,14,16,18-21,23H2,1-2H3/t27-,30-,35-,36+/m0/s1
SMILES: CC1=N[C@]2(C3=CC=CC=C3C(=O)[C@@]2(C1C(=O)OC4CCCCCC4)O)O
InChI: InChI=1S/C20H23NO5/c1-12-16(18(23)26-13-8-4-2-3-5-9-13)19(24)17(22)14-10-6-7-11-15(14)20(19,25)21-12/h6-7,10-11,13,16,24-25H,2-5,8-9H2,1H3/t16?,19-,20-/m1/s1
SMILES: C[C@@]1([C@@H](N2[C@H](S1(=O)=O)CC2=O)C(=O)OCCl)CN3C(=C(N=N3)C(=O)OC)C(=O)OC
InChI: InChI=1S/C15H17ClN4O9S/c1-15(5-19-10(13(23)28-3)9(17-18-19)12(22)27-2)11(14(24)29-6-16)20-7(21)4-8(20)30(15,25)26/h8,11H,4-6H2,1-3H3/t8-,11+,15+/m1/s1
SMILES: C[C@@H]1COCC[C@@H]1N[C@@H]2CC[C@](C2)(C(C)C)C(=O)N3CCC4=C(C3)C=C(C=[N+]4[O-])C(F)(F)F
InChI: InChI=1S/C24H34F3N3O3/c1-15(2)23(7-4-19(11-23)28-20-6-9-33-14-16(20)3)22(31)29-8-5-21-17(12-29)10-18(13-30(21)32)24(25,26)27/h10,13,15-16,19-20,28H,4-9,11-12,14H2,1-3H3/t16-,19-,20+,23+/m1/s1
SMILES: C1=CC=C(C=C1)COC[C@@H]2[C@@H]([C@@H]([C@H]([C@@H](O2)SC3=CC=CC=C3)OCC4=CC=CC=C4)O)O
InChI: InChI=1S/C26H28O5S/c27-23-22(18-29-16-19-10-4-1-5-11-19)31-26(32-21-14-8-3-9-15-21)25(24(23)28)30-17-20-12-6-2-7-13-20/h1-15,22-28H,16-18H2/t22-,23+,24+,25-,26+/m1/s1
SMILES: C[C@@H]1CCC2=C(C1)S[C@H]3[C@@H]2C(=O)NC(=[NH+]3)C4=CC=C(C=C4)[N+](=O)[O-]
InChI: InChI=1S/C17H17N3O3S/c1-9-2-7-12-13(8-9)24-17-14(12)16(21)18-15(19-17)10-3-5-11(6-4-10)20(22)23/h3-6,9,14,17H,2,7-8H2,1H3,(H,18,19,21)/p+1/t9-,14+,17+/m1/s1