EdisonScientific/glyph-datasets huggingface dataset:
SMILES: CCN(CC)[C@H]1[C@@H]2C(C(C3=CC4=C(C=C13)OCO4)C5=CC(=C(C(=C5)OC)O)OC)C(=O)CO2.Cl
InChI: InChI=1S/C25H29NO7.ClH/c1-5-26(6-2)23-15-10-18-17(32-12-33-18)9-14(15)21(22-16(27)11-31-25(22)23)13-7-19(29-3)24(28)20(8-13)30-4;/h7-10,21-23,25,28H,5-6,11-12H2,1-4H3;1H/t21?,22?,23-,25+;/m1./s1
SMILES: CC1C(C(C(C(O1)O[C@@H]2[C@H](C3=CC4=C(C(=C3C5=C2C=C(C(=C5O)C(=O)N[C@H](C)C(=O)N[C@@H](CCCCN)C(=O)O)C)O)C(=O)C6=C(C4=O)C(=CC(=C6)OC)O)O)O)OC7C(C(C(CO7)O)O)O)NC
InChI: InChI=1S/C46H56N4O19/c1-15-10-22-29(36(57)26(15)43(62)49-16(2)42(61)50-23(44(63)64)8-6-7-9-47)28-20(13-21-30(37(28)58)33(54)19-11-18(65-5)12-24(51)27(19)32(21)53)34(55)40(22)68-46-39(60)41(31(48-4)17(3)67-46)69-45-38(59)35(56)25(52)14-66-45/h10-13,16-17,23,25,31,34-35,38-41,45-46,48,51-52,55-60H,6-9,14,47H2,1-5H3,(H,49,62)(H,50,61)(H,63,64)/t16-,17?,23+,25?,31?,34+,35?,38?,39?,40+,41?,45?,46?/m1/s1
SMILES: COCSC1=C(N2[C@@H]([C@@H](C2=O)NC(=O)/C(=N\OC)/C3=CSC(=N3)N)SC1)C(=O)O.[K]
InChI: InChI=1S/C15H17N5O6S3.K/c1-25-5-29-7-4-27-13-9(12(22)20(13)10(7)14(23)24)18-11(21)8(19-26-2)6-3-28-15(16)17-6;/h3,9,13H,4-5H2,1-2H3,(H2,16,17)(H,18,21)(H,23,24);/b19-8-;/t9-,13-;/m1./s1
SMILES: C[C@@H]1[C@H]([N+](=C2[C@]1(C3=NON=C3CC2)O)[O-])N4CCOCC4
InChI: InChI=1S/C13H18N4O4/c1-8-12(16-4-6-20-7-5-16)17(19)10-3-2-9-11(13(8,10)18)15-21-14-9/h8,12,18H,2-7H2,1H3/t8-,12+,13-/m1/s1
SMILES: CC1=CC=CC=C1NC(=O)[C@@H]2[C@H]3C=C[C@@H]([C@@H]2C(=O)O)C34CC4
InChI: InChI=1S/C18H19NO3/c1-10-4-2-3-5-13(10)19-16(20)14-11-6-7-12(15(14)17(21)22)18(11)8-9-18/h2-7,11-12,14-15H,8-9H2,1H3,(H,19,20)(H,21,22)/t11-,12+,14-,15+/m1/s1
SMILES: COC(=O)C1=CC(=CC(=C1)NC(=O)[C@H]2[C@H]3C=C[C@@H]([C@@H]2C(=O)[O-])O3)C(=O)OC
InChI: InChI=1S/C18H17NO8/c1-25-17(23)8-5-9(18(24)26-2)7-10(6-8)19-15(20)13-11-3-4-12(27-11)14(13)16(21)22/h3-7,11-14H,1-2H3,(H,19,20)(H,21,22)/p-1/t11-,12+,13+,14+/m1/s1
SMILES: CCOC1=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)C)Cl)Cl)C(=O)N(C4=O)CC6=CC=CS6)O
InChI: InChI=1S/C28H26Cl2N2O6S/c1-3-38-20-11-14(6-9-19(20)33)22-16-7-8-17-21(24(35)32(23(17)34)13-15-5-4-10-39-15)18(16)12-27(29)25(36)31(2)26(37)28(22,27)30/h4-7,9-11,17-18,21-22,33H,3,8,12-13H2,1-2H3/t17-,18+,21-,22-,27+,28-/m0/s1
SMILES: C[C@@](CC1=CNC2=CC=CC=C21)(C(=O)N[C@H]3CCCC[C@@H]3OP(=O)(O)O)NC(=O)OC4C5CC6CC(C5)CC4C6
InChI: InChI=1S/C29H40N3O7P/c1-29(15-21-16-30-23-7-3-2-6-22(21)23,27(33)31-24-8-4-5-9-25(24)39-40(35,36)37)32-28(34)38-26-19-11-17-10-18(13-19)14-20(26)12-17/h2-3,6-7,16-20,24-26,30H,4-5,8-15H2,1H3,(H,31,33)(H,32,34)(H2,35,36,37)/t17?,18?,19?,20?,24-,25-,26?,29+/m0/s1
SMILES: COC1=CC(=CC2=C1O[C@H]3[C@@H]2C(=C[C@H]([C@@H]3O)N(CC(F)(F)F)C(=O)CCC4CCCC4)C(=O)NCCO)CO
InChI: InChI=1S/C27H35F3N2O7/c1-38-20-11-16(13-34)10-17-22-18(26(37)31-8-9-33)12-19(23(36)25(22)39-24(17)20)32(14-27(28,29)30)21(35)7-6-15-4-2-3-5-15/h10-12,15,19,22-23,25,33-34,36H,2-9,13-14H2,1H3,(H,31,37)/t19-,22+,23+,25+/m1/s1
SMILES: CCOC(=O)C1=C(C2[C@H]3[C@@H](C1([C@@H]4[C@@H]2C(=O)N(C4=O)C5=CC(=C(C=C5)C)Cl)C)C(=O)N(C3=O)C6=CC(=C(C=C6)C)Cl)C
InChI: InChI=1S/C31H28Cl2N2O6/c1-6-41-30(40)23-15(4)20-21-24(28(38)34(26(21)36)16-9-7-13(2)18(32)11-16)31(23,5)25-22(20)27(37)35(29(25)39)17-10-8-14(3)19(33)12-17/h7-12,20-22,24-25H,6H2,1-5H3/t20?,21-,22+,24-,25-,31?/m1/s1
SMILES: C[C@H]1C[C@H]([C@@H](NC1)C(C)C2=C(C3=C(C=C2)[C@@H]4CC=C5C[C@H](CC[C@@]5([C@H]4C3)C)O)C)O
InChI: InChI=1S/C27H39NO2/c1-15-11-25(30)26(28-14-15)17(3)20-7-8-21-22-6-5-18-12-19(29)9-10-27(18,4)24(22)13-23(21)16(20)2/h5,7-8,15,17,19,22,24-26,28-30H,6,9-14H2,1-4H3/t15-,17?,19-,22-,24-,25+,26-,27-/m0/s1
SMILES: COC1=C(C=C(C=C1)C[C@@H]2COC[C@H]2C(C3=CC(=C(C=C3)OC)OC)SC4=CC=CC=C4)OC
InChI: InChI=1S/C28H32O5S/c1-29-24-12-10-19(15-26(24)31-3)14-21-17-33-18-23(21)28(34-22-8-6-5-7-9-22)20-11-13-25(30-2)27(16-20)32-4/h5-13,15-16,21,23,28H,14,17-18H2,1-4H3/t21-,23-,28?/m1/s1
SMILES: C[C@@]12CCCC[C@@H]1CC[C@H]3[C@@H]2CC[C@@]4([C@H]3CC[C@]4(CNCCO)O)C
InChI: InChI=1S/C22H39NO2/c1-20-10-4-3-5-16(20)6-7-17-18(20)8-11-21(2)19(17)9-12-22(21,25)15-23-13-14-24/h16-19,23-25H,3-15H2,1-2H3/t16-,17+,18+,19+,20-,21-,22-/m1/s1
SMILES: CC(=O)N1C[C@H]2C[C@@H]([C@@H]1C(=O)OC)C3=C(C2)C=C(C=C3)OP(=O)(O)O
InChI: InChI=1S/C16H20NO7P/c1-9(18)17-8-10-5-11-7-12(24-25(20,21)22)3-4-13(11)14(6-10)15(17)16(19)23-2/h3-4,7,10,14-15H,5-6,8H2,1-2H3,(H2,20,21,22)/t10-,14-,15-/m1/s1
SMILES: CCCCC[C@H](/C=C/[C@H]1[C@H](C[C@H]([C@H]1C/C=C\CCCC(=O)OC)O)O)O
InChI: InChI=1S/C21H36O5/c1-3-4-7-10-16(22)13-14-18-17(19(23)15-20(18)24)11-8-5-6-9-12-21(25)26-2/h5,8,13-14,16-20,22-24H,3-4,6-7,9-12,15H2,1-2H3/b8-5-,14-13+/t16-,17+,18-,19-,20+/m1/s1
SMILES: CC1(CC(=O)[C@H]2[C@@H](N3C(=NC(=N3)SC)NC2=C1)C4=CC=C(C=C4)O)C
InChI: InChI=1S/C18H20N4O2S/c1-18(2)8-12-14(13(24)9-18)15(10-4-6-11(23)7-5-10)22-16(19-12)20-17(21-22)25-3/h4-8,14-15,23H,9H2,1-3H3,(H,19,20,21)/t14-,15-/m0/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(CCCC4)C)O)C
InChI: InChI=1S/C24H40O3/c1-15(7-10-21(26)27)17-8-9-18-22-19(11-13-24(17,18)3)23(2)12-5-4-6-16(23)14-20(22)25/h15-20,22,25H,4-14H2,1-3H3,(H,26,27)/t15-,16-,17-,18+,19+,20+,22+,23+,24-/m1/s1
SMILES: C[C@H]1CCCC[C@]12C(=O)N(C(=O)N2)C[NH+]3CCC(CC3)CC4=CC=CC=C4
InChI: InChI=1S/C22H31N3O2/c1-17-7-5-6-12-22(17)20(26)25(21(27)23-22)16-24-13-10-19(11-14-24)15-18-8-3-2-4-9-18/h2-4,8-9,17,19H,5-7,10-16H2,1H3,(H,23,27)/p+1/t17-,22+/m0/s1
SMILES: CC(C)C(CC1=CC=CC=C1)NC(=O)C[C@H]2[C@H](O2)[C@H](CC3=CC=CC=C3)NC(=O)[C@H](C(C)(C)S(=O)(=O)C)NC(=O)OCC4CC4
InChI: InChI=1S/C34H47N3O7S/c1-22(2)26(18-23-12-8-6-9-13-23)35-29(38)20-28-30(44-28)27(19-24-14-10-7-11-15-24)36-32(39)31(34(3,4)45(5,41)42)37-33(40)43-21-25-16-17-25/h6-15,22,25-28,30-31H,16-21H2,1-5H3,(H,35,38)(H,36,39)(H,37,40)/t26?,27-,28-,30+,31+/m0/s1
SMILES: CCOC1=C(C=C2C(=C1)[C@H]3C[C@@H](CC[C@H]3N=C2C4=CN(C(=O)C=C4)C)O)OC.CCS(=O)(=O)O
InChI: InChI=1S/C22H26N2O4.C2H6O3S/c1-4-28-20-10-15-16-9-14(25)6-7-18(16)23-22(17(15)11-19(20)27-3)13-5-8-21(26)24(2)12-13;1-2-6(3,4)5/h5,8,10-12,14,16,18,25H,4,6-7,9H2,1-3H3;2H2,1H3,(H,3,4,5)/t14-,16-,18-;/m1./s1
SMILES: C[C@H](C(=O)O)OC1=C(C=C(C=C1)[C@@H]2[C@@H](C(=C)NC(=S)N2)C(=O)C)OC
InChI: InChI=1S/C17H20N2O5S/c1-8-14(9(2)20)15(19-17(25)18-8)11-5-6-12(13(7-11)23-4)24-10(3)16(21)22/h5-7,10,14-15H,1H2,2-4H3,(H,21,22)(H2,18,19,25)/t10-,14+,15-/m1/s1
SMILES: C[C@@H]1CCC=C2[C@@]1([C@@H]([C@H]3[C@@H](C2)OC(=O)[C@@H]3C[NH+]4CCC5(CC4)OCCO5)O)C
InChI: InChI=1S/C22H33NO5/c1-14-4-3-5-15-12-17-18(19(24)21(14,15)2)16(20(25)28-17)13-23-8-6-22(7-9-23)26-10-11-27-22/h5,14,16-19,24H,3-4,6-13H2,1-2H3/p+1/t14-,16-,17-,18-,19-,21-/m1/s1
SMILES: CCOP(=O)(C(C(=O)OC(C)(C)C)N1[C@@H]([C@@H](C1=O)N2C(=O)C3=CC=CC=C3C2=O)CCC(CO)O)OCC
InChI: InChI=1S/C25H35N2O10P/c1-6-35-38(34,36-7-2)23(24(33)37-25(3,4)5)26-18(13-12-15(29)14-28)19(22(26)32)27-20(30)16-10-8-9-11-17(16)21(27)31/h8-11,15,18-19,23,28-29H,6-7,12-14H2,1-5H3/t15?,18-,19+,23?/m1/s1
SMILES: CC(=O)O[C@@H]1C[C@@H]2CN(C(=O)C[C@@H]2[C@@H]([C@H]1OC)C(=O)OC)CCC3=CNC4=C3C=CC(=C4)OC
InChI: InChI=1S/C25H32N2O7/c1-14(28)34-21-9-16-13-27(22(29)11-19(16)23(24(21)32-3)25(30)33-4)8-7-15-12-26-20-10-17(31-2)5-6-18(15)20/h5-6,10,12,16,19,21,23-24,26H,7-9,11,13H2,1-4H3/t16-,19+,21-,23+,24+/m1/s1
SMILES: CC1=CC(=C(S1)NC(=O)[C@@H]2CC=CC[C@@H]2C(=O)O)C(=O)OC
InChI: InChI=1S/C15H17NO5S/c1-8-7-11(15(20)21-2)13(22-8)16-12(17)9-5-3-4-6-10(9)14(18)19/h3-4,7,9-10H,5-6H2,1-2H3,(H,16,17)(H,18,19)/t9-,10+/m1/s1
SMILES: CCC1=C(N2C(=O)OC(=NCCC3=CNC4=CC=CC=C43)[C@@]2([C@H]5C1=CC[C@@H]6[C@H]5C(=O)N(C6=O)C)CC7=CC=CC=C7)OC(=O)N(CC)CC
InChI: InChI=1S/C38H41N5O6/c1-5-25-27-17-18-28-30(33(45)41(4)32(28)44)31(27)38(21-23-13-9-8-10-14-23)35(39-20-19-24-22-40-29-16-12-11-15-26(24)29)49-37(47)43(38)34(25)48-36(46)42(6-2)7-3/h8-17,22,28,30-31,40H,5-7,18-21H2,1-4H3/t28-,30-,31+,38+/m1/s1
SMILES: C1=CC(=C(C(=C1)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)C(=O)CCC3=CC=CS3)O
InChI: InChI=1S/C19H22O8S/c20-9-14-16(23)17(24)18(25)19(27-14)26-13-5-1-4-11(21)15(13)12(22)7-6-10-3-2-8-28-10/h1-5,8,14,16-21,23-25H,6-7,9H2/t14-,16-,17+,18-,19-/m1/s1
SMILES: COC1=CC=C(C=C1)COC(=O)[C@H]2[C@H](NC(=O)NC2=C)C3=CC(=C(C=C3)OC)Cl
InChI: InChI=1S/C21H21ClN2O5/c1-12-18(20(25)29-11-13-4-7-15(27-2)8-5-13)19(24-21(26)23-12)14-6-9-17(28-3)16(22)10-14/h4-10,18-19H,1,11H2,2-3H3,(H2,23,24,26)/t18-,19-/m1/s1
SMILES: C[C@@]12CC[C@@H](C1(C)C)C[C@@]2(C3=CC=CC=C3)OCCN(C)C.C(=C/C(=O)O)\C(=O)O
InChI: InChI=1S/C20H31NO.C4H4O4/c1-18(2)17-11-12-19(18,3)20(15-17,22-14-13-21(4)5)16-9-7-6-8-10-16;5-3(6)1-2-4(7)8/h6-10,17H,11-15H2,1-5H3;1-2H,(H,5,6)(H,7,8)/b;2-1+/t17-,19-,20+;/m1./s1
SMILES: CCOC(=O)N/N=C(\C)/C1=CC[C@H]2[C@@]1(CC[C@@H]3[C@@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C
InChI: InChI=1S/C24H36N2O3/c1-5-29-22(28)26-25-15(2)19-8-9-20-18-7-6-16-14-17(27)10-12-23(16,3)21(18)11-13-24(19,20)4/h6,8,17-18,20-21,27H,5,7,9-14H2,1-4H3,(H,26,28)/b25-15+/t17-,18+,20+,21+,23-,24+/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)CC5=CC6=C(C=C5)OCO6)Cl
InChI: InChI=1S/C25H23ClN4O6/c1-11-14(26)4-3-13-21(11)28-24(34)25(13)20-19(15(29-25)5-7-18(27)31)22(32)30(23(20)33)9-12-2-6-16-17(8-12)36-10-35-16/h2-4,6,8,15,19-20,29H,5,7,9-10H2,1H3,(H2,27,31)(H,28,34)/t15-,19-,20+,25+/m1/s1
SMILES: CC1=C(C(=O)C2=C(C1=O)N3CC4C([C@@]3([C@@H]2COC(=O)N)OC)N4)NCCO
InChI: InChI=1S/C17H22N4O6/c1-7-11(19-3-4-22)14(24)10-8(6-27-16(18)25)17(26-2)15-9(20-15)5-21(17)12(10)13(7)23/h8-9,15,19-20,22H,3-6H2,1-2H3,(H2,18,25)/t8-,9?,15?,17-/m1/s1
SMILES: CC1(O[C@@H]2[C@H]([C@H](O[C@@H]2O1)[C@@H](CC=C)NCC3=CC=CC=C3)OCC4=CC=CC=C4)C
InChI: InChI=1S/C25H31NO4/c1-4-11-20(26-16-18-12-7-5-8-13-18)21-22(27-17-19-14-9-6-10-15-19)23-24(28-21)30-25(2,3)29-23/h4-10,12-15,20-24,26H,1,11,16-17H2,2-3H3/t20-,21-,22+,23-,24-/m1/s1
SMILES: C1CN(CCN1CCCN)CCCNC(=O)C2=CC(=CC(=C2)O[C@@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O)[N+](=O)[O-]
InChI: InChI=1S/C23H37N5O9/c24-3-1-5-26-7-9-27(10-8-26)6-2-4-25-22(33)15-11-16(28(34)35)13-17(12-15)36-23-21(32)20(31)19(30)18(14-29)37-23/h11-13,18-21,23,29-32H,1-10,14,24H2,(H,25,33)/t18-,19+,20+,21-,23+/m1/s1
SMILES: C[N@+]1(CC2=CC=CC=C2[C@H]1C3=CC=C(C=C3)OC)C[Si](C)(C)C.[I-]
InChI: InChI=1S/C20H28NOSi.HI/c1-21(15-23(3,4)5)14-17-8-6-7-9-19(17)20(21)16-10-12-18(22-2)13-11-16;/h6-13,20H,14-15H2,1-5H3;1H/q+1;/p-1/t20-,21+;/m1./s1
SMILES: C[C@@](CCC1=CC=CC=C1)([C@H]2CC34C=C[C@]2([C@H]5[C@@]36CCN([C@@H]4CC7=C6C(=C(C=C7)OC(=O)C8=CC=CC=C8)O5)C)OC)O
InChI: InChI=1S/C37H39NO5/c1-34(40,17-16-24-10-6-4-7-11-24)28-23-35-18-19-37(28,41-3)33-36(35)20-21-38(2)29(35)22-26-14-15-27(31(43-33)30(26)36)42-32(39)25-12-8-5-9-13-25/h4-15,18-19,28-29,33,40H,16-17,20-23H2,1-3H3/t28-,29-,33-,34-,35?,36+,37+/m1/s1
SMILES: CC1(O[C@H]2[C@H](O[C@H]3[C@@H]([C@H]2O1)OC(O3)(C)C)CO[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)COC)OC)OC)OC)C
InChI: InChI=1S/C22H38O11/c1-21(2)30-14-12(29-20-18(16(14)31-21)32-22(3,4)33-20)10-27-19-17(26-8)15(25-7)13(24-6)11(28-19)9-23-5/h11-20H,9-10H2,1-8H3/t11-,12-,13-,14+,15+,16+,17-,18-,19-,20-/m1/s1
SMILES: CCC(=O)O[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C[C@H]([C@@H]4[C@@]3(CCC(=O)C4)C)C)C
InChI: InChI=1S/C23H36O3/c1-5-21(25)26-20-7-6-17-16-12-14(2)19-13-15(24)8-10-22(19,3)18(16)9-11-23(17,20)4/h14,16-20H,5-13H2,1-4H3/t14-,16+,17+,18+,19-,20+,22-,23+/m1/s1
SMILES: CCN1CCN([C@@H](C1)C(=O)NC(C)(C)C)C[C@H]([C@H](CC2=CC=CC=C2)NC(=O)O[C@@H]3CCS(=O)(=O)[C@@H]3C(C)C)O
InChI: InChI=1S/C29H48N4O6S/c1-7-32-14-15-33(23(18-32)27(35)31-29(4,5)6)19-24(34)22(17-21-11-9-8-10-12-21)30-28(36)39-25-13-16-40(37,38)26(25)20(2)3/h8-12,20,22-26,34H,7,13-19H2,1-6H3,(H,30,36)(H,31,35)/t22-,23-,24+,25+,26+/m0/s1
SMILES: C[C@@H]1CC[C@H]([C@@H](C1)O[C@H]2[C@H](OC(=O)N2)[C@H]3[C@@H](COC(O3)(C)C)OC=O)C(C)C
InChI: InChI=1S/C20H33NO7/c1-11(2)13-7-6-12(3)8-14(13)26-18-17(27-19(23)21-18)16-15(24-10-22)9-25-20(4,5)28-16/h10-18H,6-9H2,1-5H3,(H,21,23)/t12-,13+,14-,15-,16-,17-,18+/m1/s1
SMILES: C/C/1=C\CC[C@@]2([C@H](O2)[C@@H]3[C@@H](CC1)[C@@H](C(=O)O3)CSCCO)C
InChI: InChI=1S/C17H26O4S/c1-11-4-3-7-17(2)15(21-17)14-12(6-5-11)13(16(19)20-14)10-22-9-8-18/h4,12-15,18H,3,5-10H2,1-2H3/b11-4+/t12-,13-,14-,15+,17+/m0/s1
SMILES: C[C@]12CC[C@H]3[C@H]([C@@H]1CC=C([C@@H]2O)Cl)CC[C@@H]4[C@@]3(C[C@H]5[C@@H](C4)S5)C
InChI: InChI=1S/C20H29ClOS/c1-19-8-7-14-12(13(19)5-6-15(21)18(19)22)4-3-11-9-16-17(23-16)10-20(11,14)2/h6,11-14,16-18,22H,3-5,7-10H2,1-2H3/t11-,12-,13-,14-,16+,17-,18-,19-,20-/m0/s1
SMILES: C[C@]12CCC[C@@]([C@H]1CCC3=C2C=CC(=C3)C(C)(C)O)(C)C(=O)O
InChI: InChI=1S/C20H28O3/c1-18(2,23)14-7-8-15-13(12-14)6-9-16-19(15,3)10-5-11-20(16,4)17(21)22/h7-8,12,16,23H,5-6,9-11H2,1-4H3,(H,21,22)/t16-,19+,20+/m0/s1
SMILES: CCOC(=O)C1=CC2=C(C=C1)N[C@H]([C@H]3[C@@H]2C=CC3)C4=CC=CC=C4Cl
InChI: InChI=1S/C21H20ClNO2/c1-2-25-21(24)13-10-11-19-17(12-13)14-7-5-8-15(14)20(23-19)16-6-3-4-9-18(16)22/h3-7,9-12,14-15,20,23H,2,8H2,1H3/t14-,15+,20+/m0/s1
SMILES: CCOC(=O)[C@@H]1[C@@](OC(=S)N1S(=O)(=O)C2=CC=C(C=C2)F)(C)C3=CC=CO3
InChI: InChI=1S/C17H16FNO6S2/c1-3-23-15(20)14-17(2,13-5-4-10-24-13)25-16(26)19(14)27(21,22)12-8-6-11(18)7-9-12/h4-10,14H,3H2,1-2H3/t14-,17-/m1/s1
SMILES: COC1=CC(=C(C=C1)NC(=O)C2=CC=C(C=C2)N3C(=O)[C@H]4[C@@H]5C[C@H]([C@H]4C3=O)C=C5)OC
InChI: InChI=1S/C24H22N2O5/c1-30-17-9-10-18(19(12-17)31-2)25-22(27)13-5-7-16(8-6-13)26-23(28)20-14-3-4-15(11-14)21(20)24(26)29/h3-10,12,14-15,20-21H,11H2,1-2H3,(H,25,27)/t14-,15+,20-,21+
SMILES: CCCCCCCCC1=CC2=CN(C(=O)N=C2S1)[C@H]3C[C@@H]([C@H](O3)CO)O
InChI: InChI=1S/C19H28N2O4S/c1-2-3-4-5-6-7-8-14-9-13-11-21(19(24)20-18(13)26-14)17-10-15(23)16(12-22)25-17/h9,11,15-17,22-23H,2-8,10,12H2,1H3/t15-,16+,17+/m0/s1
SMILES: CCCC[P+](CCCC)(CCCC)C[C@H]1CCO[C@]23[C@H]([C@@](CN2C(=O)[C@]1(NC3=O)O)(C)O)O
InChI: InChI=1S/C24H43N2O6P/c1-5-8-13-33(14-9-6-2,15-10-7-3)16-18-11-12-32-24-19(27)22(4,30)17-26(24)21(29)23(18,31)25-20(24)28/h18-19,27,30-31H,5-17H2,1-4H3/p+1/t18-,19+,22+,23-,24+/m1/s1
SMILES: CC#CCC(C)[C@H](/C=C/[C@H]1[C@@H](C[C@H]2[C@@H]1C/C(=C/CCCC(=O)O)/C2)O)O
InChI: InChI=1S/C22H32O4/c1-3-4-7-15(2)20(23)11-10-18-19-13-16(8-5-6-9-22(25)26)12-17(19)14-21(18)24/h8,10-11,15,17-21,23-24H,5-7,9,12-14H2,1-2H3,(H,25,26)/b11-10+,16-8+/t15?,17-,18+,19-,20-,21+/m0/s1
SMILES: C[C@@H]1CCCC[C@@H]1[NH2+]CC2=CC3=C(C=C(C=C3)OC)NC2=O
InChI: InChI=1S/C18H24N2O2/c1-12-5-3-4-6-16(12)19-11-14-9-13-7-8-15(22-2)10-17(13)20-18(14)21/h7-10,12,16,19H,3-6,11H2,1-2H3,(H,20,21)/p+1/t12-,16+/m1/s1
SMILES: C1C[C@H]2C[C@@H]1C[C@@H]2[NH+]3CCN(CC3)S(=O)(=O)C4=CC=CC=C4[N+](=O)[O-]
InChI: InChI=1S/C17H23N3O4S/c21-20(22)15-3-1-2-4-17(15)25(23,24)19-9-7-18(8-10-19)16-12-13-5-6-14(16)11-13/h1-4,13-14,16H,5-12H2/p+1/t13-,14+,16+/m1/s1
SMILES: CN(C[C@@H]1[C@H](C2C3=CC=CC=C3C1C4=CC=CC=C24)CN(C)P(=O)(C5=CC=CC=C5)C6=CC=CC=C6)P(=O)(C7=CC=CC=C7)C8=CC=CC=C8
InChI: InChI=1S/C44H42N2O2P2/c1-45(49(47,33-19-7-3-8-20-33)34-21-9-4-10-22-34)31-41-42(44-39-29-17-15-27-37(39)43(41)38-28-16-18-30-40(38)44)32-46(2)50(48,35-23-11-5-12-24-35)36-25-13-6-14-26-36/h3-30,41-44H,31-32H2,1-2H3/t41-,42-,43?,44?/m1/s1
SMILES: C1[C@@H]2[C@H](COS(=O)(=O)O2)O[C@@H](O1)C3=CC=CC=C3
InChI: InChI=1S/C11H12O6S/c12-18(13)15-7-9-10(17-18)6-14-11(16-9)8-4-2-1-3-5-8/h1-5,9-11H,6-7H2/t9-,10+,11+/m0/s1
SMILES: CC1=C(SC2=C1C=C(C=C2)Cl)C3=NN(C(=C3)N4C(=O)[C@@H]5C[C@H]6[C@@H]7[C@H](CC=C6[C@@H]([C@@]5(C4=O)C)C8=C(C=C(C=C8)O)Cl)C(=O)N(C7=O)CC9=CC=CS9)C
InChI: InChI=1S/C39H32Cl2N4O5S2/c1-18-25-13-19(40)6-11-30(25)52-34(18)29-16-31(43(3)42-29)45-36(48)27-15-26-22(33(39(27,2)38(45)50)23-8-7-20(46)14-28(23)41)9-10-24-32(26)37(49)44(35(24)47)17-21-5-4-12-51-21/h4-9,11-14,16,24,26-27,32-33,46H,10,15,17H2,1-3H3/t24-,26+,27-,32-,33+,39+/m0/s1
SMILES: C[N+](C)(C)[C@H]1[C@H]2[C@H]([C@H](CO2)O)O[C@@H]1O
InChI: InChI=1S/C9H18NO4/c1-10(2,3)6-8-7(14-9(6)12)5(11)4-13-8/h5-9,11-12H,4H2,1-3H3/q+1/t5-,6-,7-,8-,9-/m0/s1
SMILES: C1=CC=C(C=C1)CN2C(=O)[C@H]3[C@H](N[C@]4([C@H]3C2=O)C5=CC=CC=C5NC4=O)CC6=CC(=C(C=C6)O)O
InChI: InChI=1S/C27H23N3O5/c31-20-11-10-16(13-21(20)32)12-19-22-23(25(34)30(24(22)33)14-15-6-2-1-3-7-15)27(29-19)17-8-4-5-9-18(17)28-26(27)35/h1-11,13,19,22-23,29,31-32H,12,14H2,(H,28,35)/t19-,22+,23-,27+/m1/s1
SMILES: CC(C)[C@@H]1C23[C@H](O2)[C@@H]4[C@@H]5[C@@](C3=CC(=O)O1)(CC[C@@H]([C@@]5(C(=O)O4)C)O)C
InChI: InChI=1S/C19H24O6/c1-8(2)14-19-9(7-11(21)23-14)17(3)6-5-10(20)18(4)13(17)12(15(19)25-19)24-16(18)22/h7-8,10,12-15,20H,5-6H2,1-4H3/t10-,12-,13+,14+,15+,17+,18-,19?/m0/s1
SMILES: COC(=O)C1(CC[C@@H]2[C@@H]3CCC(C[C@H]3C=C[C@H]2C1)(C(=O)OC)C(=O)OC)C(=O)OC
InChI: InChI=1S/C22H30O8/c1-27-17(23)21(18(24)28-2)9-7-15-13(11-21)5-6-14-12-22(19(25)29-3,20(26)30-4)10-8-16(14)15/h5-6,13-16H,7-12H2,1-4H3/t13-,14+,15-,16+
SMILES: CCOC(=O)[C@@]1(C[C@@H]([C@H](C(O1)[C@@H]([C@@H](CN)O)O)NC(=O)C)O)O
InChI: InChI=1S/C13H24N2O8/c1-3-22-12(20)13(21)4-7(17)9(15-6(2)16)11(23-13)10(19)8(18)5-14/h7-11,17-19,21H,3-5,14H2,1-2H3,(H,15,16)/t7-,8+,9+,10+,11?,13-/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(Cl)(Cl)Cl)CN5CCCCC5
InChI: InChI=1S/C33H37Cl3N2O4/c1-22-29(20-38-15-3-2-4-16-38)41-31(42-30(22)25-13-11-23(21-39)12-14-25)28-10-6-9-27(18-28)26-8-5-7-24(17-26)19-37-32(40)33(34,35)36/h5-14,17-18,22,29-31,39H,2-4,15-16,19-21H2,1H3,(H,37,40)/t22-,29+,30+,31+/m0/s1
SMILES: CC(C)(C)OC(=O)/C=C\1/[C@@H]2C=C[C@]3([C@H]1[C@@H]([C@H]2C(=O)OC)NC)C4=CC=CC=C4N(C3=O)COC
InChI: InChI=1S/C26H32N2O6/c1-25(2,3)34-19(29)13-16-15-11-12-26(21(16)22(27-4)20(15)23(30)33-6)17-9-7-8-10-18(17)28(14-32-5)24(26)31/h7-13,15,20-22,27H,14H2,1-6H3/b16-13-/t15-,20-,21+,22+,26+/m0/s1
SMILES: C[C@H]1CCC[C@H]([C@@H]1C)NC(=O)COC(=O)C2=CC=C(C=C2)S(=O)(=O)NCC=C
InChI: InChI=1S/C20H28N2O5S/c1-4-12-21-28(25,26)17-10-8-16(9-11-17)20(24)27-13-19(23)22-18-7-5-6-14(2)15(18)3/h4,8-11,14-15,18,21H,1,5-7,12-13H2,2-3H3,(H,22,23)/t14-,15+,18+/m0/s1
SMILES: CCOC(=O)/C=C/[C@H](C)[C@@H]1[C@H](C(=O)N1)[C@@H](C)O
InChI: InChI=1S/C12H19NO4/c1-4-17-9(15)6-5-7(2)11-10(8(3)14)12(16)13-11/h5-8,10-11,14H,4H2,1-3H3,(H,13,16)/b6-5+/t7-,8+,10+,11+/m0/s1
SMILES: C[C@H]1CCCC[C@@H]1NC(=O)[C@@H](C)OC(=O)C2=[NH+]C(=C(C(=C2Cl)N)Cl)Cl
InChI: InChI=1S/C16H20Cl3N3O3/c1-7-5-3-4-6-9(7)21-15(23)8(2)25-16(24)13-10(17)12(20)11(18)14(19)22-13/h7-9H,3-6H2,1-2H3,(H2,20,22)(H,21,23)/p+1/t7-,8+,9-/m0/s1
SMILES: CC[C@H](C)N1C(=O)[C@H]2[C@@H](C1=O)[C@@]3(C4=CC=CC=C4NC3=O)[NH2+][C@@H]2C(C)C
InChI: InChI=1S/C20H25N3O3/c1-5-11(4)23-17(24)14-15(18(23)25)20(22-16(14)10(2)3)12-8-6-7-9-13(12)21-19(20)26/h6-11,14-16,22H,5H2,1-4H3,(H,21,26)/p+1/t11-,14-,15-,16+,20+/m0/s1
SMILES: CC1=C(O[C@H]2[C@@H]1[C@@]3([C@@H](C2)[C@@H]4CC[C@H]5C[C@H](CC[C@@]5([C@@H]4CC3=O)C)O)C)CC[C@@H](C)CO
InChI: InChI=1S/C27H42O4/c1-15(14-28)5-8-22-16(2)25-23(31-22)12-21-19-7-6-17-11-18(29)9-10-26(17,3)20(19)13-24(30)27(21,25)4/h15,17-21,23,25,28-29H,5-14H2,1-4H3/t15-,17+,18+,19-,20-,21+,23-,25-,26+,27-/m1/s1
SMILES: CC[C@@H]([C@]12CCC[C@H](C1=O)[C@@H]3C=C[C@H]2O3)O[Si](C)(C)C(C)(C)C
InChI: InChI=1S/C19H32O3Si/c1-7-15(22-23(5,6)18(2,3)4)19-12-8-9-13(17(19)20)14-10-11-16(19)21-14/h10-11,13-16H,7-9,12H2,1-6H3/t13-,14-,15-,16+,19-/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)C4=CC=CC(=C4)CNC(=O)CCCCCNC(=O)C)CSC5=NN=NN5C6=CC=C(C=C6)O
InChI: InChI=1S/C41H46N6O6S/c1-27-37(26-54-41-44-45-46-47(41)35-18-20-36(50)21-19-35)52-40(53-39(27)32-12-10-29(25-48)11-13-32)33-16-14-31(15-17-33)34-8-6-7-30(23-34)24-43-38(51)9-4-3-5-22-42-28(2)49/h6-8,10-21,23,27,37,39-40,48,50H,3-5,9,22,24-26H2,1-2H3,(H,42,49)(H,43,51)/t27-,37+,39+,40+/m0/s1
SMILES: CC1=CC(=O)C2=C(C1=O)C[C@H]3[C@@H]4[C@H](CC=C3[C@@H]2C5=CC(=CC=C5)O)C(=O)N(C4=O)C6=CC=C(C=C6)[N+](=O)[O-]
InChI: InChI=1S/C29H22N2O7/c1-14-11-23(33)26-22(27(14)34)13-21-19(24(26)15-3-2-4-18(32)12-15)9-10-20-25(21)29(36)30(28(20)35)16-5-7-17(8-6-16)31(37)38/h2-9,11-12,20-21,24-25,32H,10,13H2,1H3/t20-,21+,24-,25-/m0/s1
SMILES: COC1=CC(=C(C=C1)NC(=O)COC(=O)CN2C(=O)[C@H]3[C@@H]4CC[C@@H](C4)[C@@H]3C2=O)OC
InChI: InChI=1S/C21H24N2O7/c1-28-13-5-6-14(15(8-13)29-2)22-16(24)10-30-17(25)9-23-20(26)18-11-3-4-12(7-11)19(18)21(23)27/h5-6,8,11-12,18-19H,3-4,7,9-10H2,1-2H3,(H,22,24)/t11-,12+,18-,19-/m0/s1
SMILES: C[C@H]1CCCC[C@H]1NC(=O)[C@@H](C)SC2=NN=NN2C3=CC=C(C=C3)C(C)C
InChI: InChI=1S/C20H29N5OS/c1-13(2)16-9-11-17(12-10-16)25-20(22-23-24-25)27-15(4)19(26)21-18-8-6-5-7-14(18)3/h9-15,18H,5-8H2,1-4H3,(H,21,26)/t14-,15+,18+/m0/s1
SMILES: CC1([C@@H]2C(=O)C[C@]3(C1=C(C(=O)C4=C([C@@H]3O)CCCC4)OC)O2)C
InChI: InChI=1S/C18H22O5/c1-17(2)14-13(22-3)12(20)9-6-4-5-7-10(9)15(21)18(14)8-11(19)16(17)23-18/h15-16,21H,4-8H2,1-3H3/t15-,16-,18+/m0/s1
SMILES: CC[C@@H](CO)NCCN[C@@H](CC)CO.C[C@H]1[C@@H]2CC[C@]3(C([C@]2(CC[C@H]1O)C)[C@@H](C[C@@H]\4[C@@]3(C[C@@H](/C4=C(\CCC=C(C)C)/C(=O)O)OC(=O)C)C)O)C
InChI: InChI=1S/C31H48O6.C10H24N2O2/c1-17(2)9-8-10-20(28(35)36)26-22-15-24(34)27-29(5)13-12-23(33)18(3)21(29)11-14-30(27,6)31(22,7)16-25(26)37-19(4)32;1-3-9(7-13)11-5-6-12-10(4-2)8-14/h9,18,21-25,27,33-34H,8,10-16H2,1-7H3,(H,35,36);9-14H,3-8H2,1-2H3/b26-20+;/t18-,21-,22-,23+,24+,25-,27?,29-,30-,31-;9-,10-/m00/s1
SMILES: C[C@H]1[C@H]2C[C@H](C2(C)C)C[C@@H]1O[C@@H]3CC(=O)CC[C@]34C=C(C(=O)O4)OC(=O)C
InChI: InChI=1S/C21H28O6/c1-11-15-7-13(20(15,3)4)8-16(11)26-18-9-14(23)5-6-21(18)10-17(19(24)27-21)25-12(2)22/h10-11,13,15-16,18H,5-9H2,1-4H3/t11-,13-,15+,16-,18+,21-/m0/s1
SMILES: COC1=CC=CC=C1NC(=O)[C@H]2[C@H](N3C(=NC=N3)NC2=C)C4=CC(=CC=C4)Br
InChI: InChI=1S/C20H18BrN5O2/c1-12-17(19(27)25-15-8-3-4-9-16(15)28-2)18(13-6-5-7-14(21)10-13)26-20(24-12)22-11-23-26/h3-11,17-18H,1H2,2H3,(H,25,27)(H,22,23,24)/t17-,18-/m1/s1
SMILES: COC1=CC=C(C=C1)[C@H]2[C@@H](OC(=O)S2)C3=CC=C(C=C3)F
InChI: InChI=1S/C16H13FO3S/c1-19-13-8-4-11(5-9-13)15-14(20-16(18)21-15)10-2-6-12(17)7-3-10/h2-9,14-15H,1H3/t14-,15-/m0/s1
SMILES: CCOC(=O)[C@@H]1[C@H](CC2=C(C1=O)[C@H](C(=C(N2C3=CC(=CC=C3)F)N)C(=O)OCC)C4=CN=CC=C4)C5=CC=CS5
InChI: InChI=1S/C30H28FN3O5S/c1-3-38-29(36)24-20(22-11-7-13-40-22)15-21-25(27(24)35)23(17-8-6-12-33-16-17)26(30(37)39-4-2)28(32)34(21)19-10-5-9-18(31)14-19/h5-14,16,20,23-24H,3-4,15,32H2,1-2H3/t20-,23-,24-/m1/s1
SMILES: C[C@H]1C=CC[C@H]2[C@@H]1C(=O)N(C2=O)C3=CC=C(C=C3)[N+](=O)[O-]
InChI: InChI=1S/C15H14N2O4/c1-9-3-2-4-12-13(9)15(19)16(14(12)18)10-5-7-11(8-6-10)17(20)21/h2-3,5-9,12-13H,4H2,1H3/t9-,12-,13+/m0/s1
SMILES: CCOC(=O)C1=CC=CC2=C1N[C@H]([C@H]3[C@@H]2C=CC3)C4=CC=C(C=C4)C(=O)O
InChI: InChI=1S/C22H21NO4/c1-2-27-22(26)18-8-4-7-17-15-5-3-6-16(15)19(23-20(17)18)13-9-11-14(12-10-13)21(24)25/h3-5,7-12,15-16,19,23H,2,6H2,1H3,(H,24,25)/t15-,16+,19-/m0/s1
SMILES: CC(=O)SC[C@@H]1[C@@H]([C@@H]([C@H]([C@H](O1)OC)OC(=O)C2=CC=CC=C2)OS(=O)(=O)C)OC(=O)C3=CC=CC=C3
InChI: InChI=1S/C24H26O10S2/c1-15(25)35-14-18-19(32-22(26)16-10-6-4-7-11-16)20(34-36(3,28)29)21(24(30-2)31-18)33-23(27)17-12-8-5-9-13-17/h4-13,18-21,24H,14H2,1-3H3/t18-,19+,20+,21-,24+/m1/s1
SMILES: C1[C@@H]([C@](C(=O)N1CC2=CC=CC=C2)(CC3=CC=CC=C3)Cl)CCl
InChI: InChI=1S/C19H19Cl2NO/c20-12-17-14-22(13-16-9-5-2-6-10-16)18(23)19(17,21)11-15-7-3-1-4-8-15/h1-10,17H,11-14H2/t17-,19-/m0/s1
SMILES: CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)OC(=O)C)OC(=O)C)O)OC(=O)C
InChI: InChI=1S/C14H20O10/c1-6(15)20-5-10-12(21-7(2)16)11(19)13(22-8(3)17)14(24-10)23-9(4)18/h10-14,19H,5H2,1-4H3/t10-,11+,12-,13-,14+/m1/s1
SMILES: C[C@@H]1CCCC[C@H]1NC(=O)/C(=C/C2=CSC(=N2)N(C3=CC=CC=C3)C(=O)C)/C#N
InChI: InChI=1S/C22H24N4O2S/c1-15-8-6-7-11-20(15)25-21(28)17(13-23)12-18-14-29-22(24-18)26(16(2)27)19-9-4-3-5-10-19/h3-5,9-10,12,14-15,20H,6-8,11H2,1-2H3,(H,25,28)/b17-12+/t15-,20-/m1/s1
SMILES: C[C@@H]1[C@H](OC=C2C1=C(C(=O)C3=C2OC4=C(C(=O)C(=C5C4=C3O[C@@H]([C@H]5C)C)C)C(=O)O)C)C
InChI: InChI=1S/C25H24O7/c1-8-12(5)30-7-14-15(8)10(3)20(26)18-22(14)32-24-17-16(9(2)13(6)31-23(17)18)11(4)21(27)19(24)25(28)29/h7-9,12-13H,1-6H3,(H,28,29)/t8-,9-,12-,13-/m1/s1
SMILES: C[C@@H](C1=CC=C(C=C1)Cl)NC(=O)[C@H]2[C@@H]([C@H]2NC(=O)OC(C)(C)C)C(=O)OC
InChI: InChI=1S/C19H25ClN2O5/c1-10(11-6-8-12(20)9-7-11)21-16(23)13-14(17(24)26-5)15(13)22-18(25)27-19(2,3)4/h6-10,13-15H,1-5H3,(H,21,23)(H,22,25)/t10-,13-,14-,15-/m0/s1
SMILES: C1=NC2=C(N=C(N=C2N1[C@@H]3[C@@H]([C@H]([C@@H](O3)CO)O)F)Cl)N
InChI: InChI=1S/C10H11ClFN5O3/c11-10-15-7(13)5-8(16-10)17(2-14-5)9-4(12)6(19)3(1-18)20-9/h2-4,6,9,18-19H,1H2,(H2,13,15,16)/t3-,4+,6-,9-/m0/s1
SMILES: C[C@@H]1CC[C@@H]([C@@H](C1)O[S@@](=O)C2=CC=C(C=C2)C)C(C)C
InChI: InChI=1S/C17H26O2S/c1-12(2)16-10-7-14(4)11-17(16)19-20(18)15-8-5-13(3)6-9-15/h5-6,8-9,12,14,16-17H,7,10-11H2,1-4H3/t14-,16-,17-,20-/m1/s1
SMILES: CC1(CC[C@H]([C@]23[C@@]14[C@H]2C[C@@H](C4)C3(C)C)O)C
InChI: InChI=1S/C15H24O/c1-12(2)6-5-11(16)15-10-7-9(13(15,3)4)8-14(10,12)15/h9-11,16H,5-8H2,1-4H3/t9-,10+,11+,14-,15+/m0/s1