EdisonScientific/glyph-datasets huggingface dataset:
SMILES: CCOC(=O)[C@H]1[C@@H](N=C(NC1=O)C2=CC=CC=C2)C3=CC=C(C=C3)F
InChI: InChI=1S/C19H17FN2O3/c1-2-25-19(24)15-16(12-8-10-14(20)11-9-12)21-17(22-18(15)23)13-6-4-3-5-7-13/h3-11,15-16H,2H2,1H3,(H,21,22,23)/t15-,16-/m0/s1
SMILES: CC1=CC=C(C=C1)S(=O)(=O)OC[C@@H]2[C@@H]3[C@H](C(O2)O)O[C@@H](O3)C4=CC=CC=C4
InChI: InChI=1S/C19H20O7S/c1-12-7-9-14(10-8-12)27(21,22)23-11-15-16-17(18(20)24-15)26-19(25-16)13-5-3-2-4-6-13/h2-10,15-20H,11H2,1H3/t15-,16-,17-,18?,19-/m1/s1
SMILES: C[C@@H]1CCCC[C@@H]1NC(=S)NNC(=O)C2=CC(=CC=C2)S(=O)(=O)N(C)C
InChI: InChI=1S/C17H26N4O3S2/c1-12-7-4-5-10-15(12)18-17(25)20-19-16(22)13-8-6-9-14(11-13)26(23,24)21(2)3/h6,8-9,11-12,15H,4-5,7,10H2,1-3H3,(H,19,22)(H2,18,20,25)/t12-,15+/m1/s1
SMILES: CC1(O[C@@H]2[C@H](O[C@H]([C@@H]2O1)N3CC[C@@H](O3)N4C=C(C(=NC4=O)N)F)CO[Si](C5=CC=CC=C5)(C6=CC=CC=C6)C(C)(C)C)C
InChI: InChI=1S/C31H39FN4O6Si/c1-30(2,3)43(20-12-8-6-9-13-20,21-14-10-7-11-15-21)38-19-23-25-26(41-31(4,5)40-25)28(39-23)36-17-16-24(42-36)35-18-22(32)27(33)34-29(35)37/h6-15,18,23-26,28H,16-17,19H2,1-5H3,(H2,33,34,37)/t23-,24-,25-,26-,28-/m1/s1
SMILES: C[C@]12CC[C@@](C[C@H]1C3=CCC4[C@]5(CCC(=O)C(C5CC[C@]4(C3(CC2)C)C)(C)C)C)(C)C(=O)O
InChI: InChI=1S/C30H46O3/c1-25(2)21-10-13-30(7)22(28(21,5)12-11-23(25)31)9-8-19-20-18-27(4,24(32)33)15-14-26(20,3)16-17-29(19,30)6/h8,20-22H,9-18H2,1-7H3,(H,32,33)/t20-,21?,22?,26+,27+,28-,29?,30+/m0/s1
SMILES: CC1=CC(=CC(=C1O)C)[C@H]2C3=CC[C@H]4[C@@H]([C@@H]3C[C@@H]5[C@]2(C(=O)N(C5=O)C6=CC(=C(C=C6)F)Cl)C)C(=O)N(C4=O)C(=O)OC
InChI: InChI=1S/C31H28ClFN2O7/c1-13-9-15(10-14(2)25(13)36)24-17-6-7-18-23(28(39)35(26(18)37)30(41)42-4)19(17)12-20-27(38)34(29(40)31(20,24)3)16-5-8-22(33)21(32)11-16/h5-6,8-11,18-20,23-24,36H,7,12H2,1-4H3/t18-,19+,20-,23-,24-,31+/m0/s1
SMILES: C[C@H](C1=CC=C(C=C1)CC(C)C)C(=O)O[C@@H]([C@@H]2C[C@@H]3CCN2C[C@@H]3C=C)C4=CC=NC5=CC=CC=C45
InChI: InChI=1S/C32H38N2O2/c1-5-24-20-34-17-15-26(24)19-30(34)31(28-14-16-33-29-9-7-6-8-27(28)29)36-32(35)22(4)25-12-10-23(11-13-25)18-21(2)3/h5-14,16,21-22,24,26,30-31H,1,15,17-20H2,2-4H3/t22-,24+,26+,30+,31-/m1/s1
SMILES: CC1=CC=C(C=C1)NC(=O)CN2CC[C@@]3(CCCC[C@H]3[C@@H]2C4=CC5=C(C=C4)OCO5)O
InChI: InChI=1S/C25H30N2O4/c1-17-5-8-19(9-6-17)26-23(28)15-27-13-12-25(29)11-3-2-4-20(25)24(27)18-7-10-21-22(14-18)31-16-30-21/h5-10,14,20,24,29H,2-4,11-13,15-16H2,1H3,(H,26,28)/t20-,24-,25+/m0/s1
SMILES: CCO[C@@H]1[C@@H]([C@@H](C=C(O1)C(=O)N2CCCCCCC2)C3=CC=CC=C3)CCOCCOCCO
InChI: InChI=1S/C27H41NO6/c1-2-33-27-23(13-17-31-19-20-32-18-16-29)24(22-11-7-6-8-12-22)21-25(34-27)26(30)28-14-9-4-3-5-10-15-28/h6-8,11-12,21,23-24,27,29H,2-5,9-10,13-20H2,1H3/t23-,24+,27+/m1/s1
SMILES: C[C@@H]1[C@H](OC(O1)(C)C)C(=O)N2CCC(C3=CC4=C(C=C3C2)OCO4)C#N
InChI: InChI=1S/C19H22N2O5/c1-11-17(26-19(2,3)25-11)18(22)21-5-4-12(8-20)14-7-16-15(23-10-24-16)6-13(14)9-21/h6-7,11-12,17H,4-5,9-10H2,1-3H3/t11-,12?,17+/m1/s1
SMILES: CN(C1=C(C=CC(=N1)C(F)(F)F)Cl)N2C(=O)[C@H]3CC=C4[C@H]([C@H]3C2=O)C[C@@H]5[C@H]([C@H]4C6=C(C(=CC=C6)OC)O)C(=O)N(C5=O)N(C)C7=C(C=CC(=N7)C(F)(F)F)Cl
InChI: InChI=1S/C35H28Cl2F6N6O6/c1-46(28-19(36)9-11-22(44-28)34(38,39)40)48-30(51)16-8-7-14-17(25(16)32(48)53)13-18-26(24(14)15-5-4-6-21(55-3)27(15)50)33(54)49(31(18)52)47(2)29-20(37)10-12-23(45-29)35(41,42)43/h4-7,9-12,16-18,24-26,50H,8,13H2,1-3H3/t16-,17+,18+,24+,25-,26+/m0/s1
SMILES: C[C@@H]([C@@H]1[C@H](N(C1=O)C(C(=O)C(C)(C)C)C(=O)OCC2=CC=C(C=C2)[N+](=O)[O-])SC)O
InChI: InChI=1S/C20H26N2O7S/c1-11(23)14-17(25)21(18(14)30-5)15(16(24)20(2,3)4)19(26)29-10-12-6-8-13(9-7-12)22(27)28/h6-9,11,14-15,18,23H,10H2,1-5H3/t11-,14-,15?,18+/m0/s1
SMILES: C[C@]1([C@@](OC(=O)[C@H](O1)[C@H]2CCOC(=O)[C@@H]2[C@H](C[N+](=O)[O-])C3=CC=CC=C3)(C)OC)OC
InChI: InChI=1S/C21H27NO9/c1-20(27-3)21(2,28-4)31-19(24)17(30-20)14-10-11-29-18(23)16(14)15(12-22(25)26)13-8-6-5-7-9-13/h5-9,14-17H,10-12H2,1-4H3/t14-,15+,16-,17+,20-,21-/m0/s1
SMILES: CC[C@]1(C2=CC=CC=C2N([C@]13C=C(C=C([C@H]3C(=O)C4=CC=CC=C4)C5=CC=CC=C5)C6=CC=CC=C6)CC)C
InChI: InChI=1S/C37H35NO/c1-4-36(3)32-23-15-16-24-33(32)38(5-2)37(36)26-30(27-17-9-6-10-18-27)25-31(28-19-11-7-12-20-28)34(37)35(39)29-21-13-8-14-22-29/h6-26,34H,4-5H2,1-3H3/t34-,36-,37-/m0/s1
SMILES: CC(C)C1=CC=C(C=C1)C(CC(=O)N([C@@H]2CCCC[C@H]2N(C(=O)CC(C3=CC=C(C=C3)C(C)C)(C4=CC=C(C=C4)C(C)C)C5=CC=C(C=C5)C(C)C)O)O)(C6=CC=C(C=C6)C(C)C)C7=CC=C(C=C7)C(C)C
InChI: InChI=1S/C66H82N2O4/c1-43(2)49-17-29-55(30-18-49)65(56-31-19-50(20-32-56)44(3)4,57-33-21-51(22-34-57)45(5)6)41-63(69)67(71)61-15-13-14-16-62(61)68(72)64(70)42-66(58-35-23-52(24-36-58)46(7)8,59-37-25-53(26-38-59)47(9)10)60-39-27-54(28-40-60)48(11)12/h17-40,43-48,61-62,71-72H,13-16,41-42H2,1-12H3/t61-,62-/m1/s1
SMILES: CC(=O)OC[C@@H]1[C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)COCC4=CC=CC=C4[N+](=O)[O-]
InChI: InChI=1S/C19H20N6O6/c1-11(26)30-8-15-13(7-29-6-12-4-2-3-5-14(12)25(27)28)19(31-15)24-10-23-16-17(20)21-9-22-18(16)24/h2-5,9-10,13,15,19H,6-8H2,1H3,(H2,20,21,22)/t13-,15-,19-/m1/s1
SMILES: C[C@@H]1CCCC[C@]1(C(=O)NC2CCCCC2)N(CC3=CC=CS3)C(=O)CCC(=O)NC4=NOC(=C4)C
InChI: InChI=1S/C27H38N4O4S/c1-19-9-6-7-15-27(19,26(34)28-21-10-4-3-5-11-21)31(18-22-12-8-16-36-22)25(33)14-13-24(32)29-23-17-20(2)35-30-23/h8,12,16-17,19,21H,3-7,9-11,13-15,18H2,1-2H3,(H,28,34)(H,29,30,32)/t19-,27+/m1/s1
SMILES: CCN1CC[C@@H]2[C@H](C1)C3=C([C@H]2C4=CC=C(C=C4)C)C=C(C=C3)C.Cl
InChI: InChI=1S/C22H27N.ClH/c1-4-23-12-11-19-21(14-23)18-10-7-16(3)13-20(18)22(19)17-8-5-15(2)6-9-17;/h5-10,13,19,21-22H,4,11-12,14H2,1-3H3;1H/t19-,21-,22+;/m1./s1
SMILES: C=C(CBr)[C@H]([C@@H]1CCC(=O)[C@H]1S(=O)(=O)C2=CC=CC=C2)S(=O)(=O)C3=CC=CC=C3
InChI: InChI=1S/C21H21BrO5S2/c1-15(14-22)20(28(24,25)16-8-4-2-5-9-16)18-12-13-19(23)21(18)29(26,27)17-10-6-3-7-11-17/h2-11,18,20-21H,1,12-14H2/t18-,20+,21-/m0/s1
SMILES: CCC(=O)O[C@@]1([C@@H](CC2[C@@]1(C[C@@H]([C@]3(C2C[C@@H](C4=CC(=O)C=C[C@@]43C)F)F)O)C)C)C(=O)SCF.C1=CC(=C(C=C1Cl)Cl)CO/N=C(/CN2C=CN=C2)\C3=C(C=C(C=C3)Cl)Cl
InChI: InChI=1S/C25H31F3O5S.C18H13Cl4N3O/c1-5-20(31)33-25(21(32)34-12-26)13(2)8-15-16-10-18(27)17-9-14(29)6-7-22(17,3)24(16,28)19(30)11-23(15,25)4;19-13-2-1-12(16(21)7-13)10-26-24-18(9-25-6-5-23-11-25)15-4-3-14(20)8-17(15)22/h6-7,9,13,15-16,18-19,30H,5,8,10-12H2,1-4H3;1-8,11H,9-10H2/b;24-18-/t13-,15?,16?,18+,19+,22+,23+,24+,25+;/m1./s1
SMILES: C[C@@H]1CCC2[C@@]([C@H]1C)(CCC3[C@]2(CCC4[C@@]3(CCC5[C@]4(CCC6[C@@]5(CCCC6(C)C)C)C)C)C)C
InChI: InChI=1S/C35H60/c1-23-11-12-26-31(5,24(23)2)19-14-28-33(26,7)21-16-29-34(8)20-13-25-30(3,4)17-10-18-32(25,6)27(34)15-22-35(28,29)9/h23-29H,10-22H2,1-9H3/t23-,24+,25?,26?,27?,28?,29?,31-,32+,33+,34-,35-/m1/s1
SMILES: B(C1=CC(=CC=C1)N2C(=O)[C@H]3CC=C4[C@H]([C@H]3C2=O)C[C@H]5C(=O)N(C(=O)[C@]5([C@H]4C6=C(C=CC(=C6)OC(F)(F)F)O)C)C7=CC(=C(C=C7)F)Cl)(O)O
InChI: InChI=1S/C34H26BClF4N2O8/c1-33-23(30(45)42(32(33)47)17-5-9-25(37)24(36)12-17)14-21-19(28(33)22-13-18(6-10-26(22)43)50-34(38,39)40)7-8-20-27(21)31(46)41(29(20)44)16-4-2-3-15(11-16)35(48)49/h2-7,9-13,20-21,23,27-28,43,48-49H,8,14H2,1H3/t20-,21+,23-,27-,28+,33+/m0/s1
SMILES: C1C=CC[C@H]2[C@H]1C(=O)N(C2=O)CCC(=O)NC3=NC(=CS3)C4=CC=C(C=C4)F
InChI: InChI=1S/C20H18FN3O3S/c21-13-7-5-12(6-8-13)16-11-28-20(22-16)23-17(25)9-10-24-18(26)14-3-1-2-4-15(14)19(24)27/h1-2,5-8,11,14-15H,3-4,9-10H2,(H,22,23,25)/t14-,15-/m0/s1
SMILES: C[C@@H]1[C@@H]([C@H]2CO[C@@H](N2C1=O)C3=CC=CC=C3)O
InChI: InChI=1S/C13H15NO3/c1-8-11(15)10-7-17-13(14(10)12(8)16)9-5-3-2-4-6-9/h2-6,8,10-11,13,15H,7H2,1H3/t8-,10-,11+,13-/m1/s1
SMILES: CC1=CC=C(C=C1)[C@@H]2[C@@H]3[C@@H](C(=O)N(C3=O)C4=C(C5=C(S4)CCCC5)C(=O)OC)ON2C6=CC=CC=C6
InChI: InChI=1S/C28H26N2O5S/c1-16-12-14-17(15-13-16)23-22-24(35-30(23)18-8-4-3-5-9-18)26(32)29(25(22)31)27-21(28(33)34-2)19-10-6-7-11-20(19)36-27/h3-5,8-9,12-15,22-24H,6-7,10-11H2,1-2H3/t22-,23-,24+/m1/s1
SMILES: C1CC[C@H]2C(=NN([C@@]2(C(F)(F)F)O)C(=O)C3=CC=CS3)CC1
InChI: InChI=1S/C14H15F3N2O2S/c15-14(16,17)13(21)9-5-2-1-3-6-10(9)18-19(13)12(20)11-7-4-8-22-11/h4,7-9,21H,1-3,5-6H2/t9-,13+/m0/s1
SMILES: C[C@@H]([C@@H]1CO1)C2(SCCCS2)C[C@@H]3[C@@H]([C@H](OC(O3)C4=CC=C(C=C4)OC)C(C)C)OC
InChI: InChI=1S/C24H36O5S2/c1-15(2)21-22(26-5)19(28-23(29-21)17-7-9-18(25-4)10-8-17)13-24(16(3)20-14-27-20)30-11-6-12-31-24/h7-10,15-16,19-23H,6,11-14H2,1-5H3/t16-,19+,20-,21+,22-,23?/m0/s1
SMILES: CC(C)NC(=O)N(CC1=CC=CC=C1)C[C@@]2(CC[C@@H]3[C@@]2(CC[C@H]4[C@]35C=C[C@@]6([C@@]4(CCC(C6)O)C)C=C5C(=O)C7=CC=CC=C7C8=CC=CC=C8)C)O
InChI: InChI=1S/C46H54N2O4/c1-31(2)47-41(51)48(29-32-13-7-5-8-14-32)30-45(52)24-21-39-43(45,4)23-20-38-42(3)22-19-34(49)27-44(42)25-26-46(38,39)37(28-44)40(50)36-18-12-11-17-35(36)33-15-9-6-10-16-33/h5-18,25-26,28,31,34,38-39,49,52H,19-24,27,29-30H2,1-4H3,(H,47,51)/t34?,38-,39-,42-,43+,44+,45-,46-/m1/s1
SMILES: COCCOC(=O)N1C2=CC=CC=C2[C@]3(C1=O)[C@@H]([C@H]4C(=O)O[C@@H]([C@@H](N4[C@@H]3C5=CC=C(C=C5)O)C6=CC=CC=C6)C7=CC=CC=C7)C(=O)N8CCN(CC8)CC9=CC1=C(C=C9)OCO1
InChI: InChI=1S/C49H46N4O10/c1-59-26-27-60-48(58)52-37-15-9-8-14-36(37)49(47(52)57)40(45(55)51-24-22-50(23-25-51)29-31-16-21-38-39(28-31)62-30-61-38)42-46(56)63-43(33-12-6-3-7-13-33)41(32-10-4-2-5-11-32)53(42)44(49)34-17-19-35(54)20-18-34/h2-21,28,40-44,54H,22-27,29-30H2,1H3/t40-,41-,42-,43+,44+,49-/m0/s1
SMILES: C1C[C@H]2[C@H](CO[C@H]2O[C@@H]1COC3=CC=C(C=C3)C4=CC=C(C=C4)C#N)CC(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F
InChI: InChI=1S/C30H22F17NO3/c31-23(32,24(33,34)25(35,36)26(37,38)27(39,40)28(41,42)29(43,44)30(45,46)47)11-18-13-50-22-21(18)10-9-20(51-22)14-49-19-7-5-17(6-8-19)16-3-1-15(12-48)2-4-16/h1-8,18,20-22H,9-11,13-14H2/t18-,20-,21-,22-/m0/s1
SMILES: CC1(CC(=O)[C@H]2[C@@H](N=C(NC2=C1)NC3=NC4=CC=CC=C4O3)C5=CC(=CC=C5)OC)C
InChI: InChI=1S/C24H24N4O3/c1-24(2)12-17-20(18(29)13-24)21(14-7-6-8-15(11-14)30-3)27-22(25-17)28-23-26-16-9-4-5-10-19(16)31-23/h4-12,20-21H,13H2,1-3H3,(H2,25,26,27,28)/t20-,21-/m0/s1
SMILES: CCCCCC1(O[C@H]2[C@H]3C[C@]4([C@@H]([C@H]2O1)ON([C@H]4C(=O)O3)CC5=CC(=CC=C5)C=CC(=O)N(C)C)C(=O)N[C@@H](CCC(=O)OC(C)(C)C)CO)CCCCC
InChI: InChI=1S/C41H61N3O10/c1-8-10-12-21-40(22-13-11-9-2)52-33-30-24-41(38(49)42-29(26-45)18-20-32(47)51-39(3,4)5)35(37(48)50-30)44(54-36(41)34(33)53-40)25-28-16-14-15-27(23-28)17-19-31(46)43(6)7/h14-17,19,23,29-30,33-36,45H,8-13,18,20-22,24-26H2,1-7H3,(H,42,49)/t29-,30+,33-,34-,35-,36+,41-/m0/s1
SMILES: C[C@@]1(CC(=O)[C@H]([C@@H]([C@H]1C(=O)OC(C)(C)C)C2=CC(=CC=C2)F)C(=O)OC(C)(C)C)O
InChI: InChI=1S/C23H31FO6/c1-21(2,3)29-19(26)17-15(25)12-23(7,28)18(20(27)30-22(4,5)6)16(17)13-9-8-10-14(24)11-13/h8-11,16-18,28H,12H2,1-7H3/t16-,17+,18-,23-/m0/s1
SMILES: C[C@H](CC[C@@H]([C@@H](C)C(=O)OCC(=O)C1=CC=C(C=C1)Br)O)[C@H]2CC[C@@H]3[C@@]2([C@H](C[C@H]4[C@H]3[C@@H](C[C@H]5[C@@]4(CC[C@H](C5)O)C)O)O)C
InChI: InChI=1S/C35H51BrO7/c1-19(5-12-28(38)20(2)33(42)43-18-30(40)21-6-8-23(36)9-7-21)25-10-11-26-32-27(17-31(41)35(25,26)4)34(3)14-13-24(37)15-22(34)16-29(32)39/h6-9,19-20,22,24-29,31-32,37-39,41H,5,10-18H2,1-4H3/t19-,20-,22+,24-,25-,26+,27+,28+,29-,31+,32+,34+,35-/m1/s1
SMILES: CC1([C@@H]2CC[C@]1([C@@H](C2)OC(=O)[C@](C)(CC3=CC=CC=C3)C#N)CS(=O)(=O)N(C4CCCCC4)C5CCCCC5)C
InChI: InChI=1S/C33H48N2O4S/c1-31(2)26-19-20-33(31,29(21-26)39-30(36)32(3,23-34)22-25-13-7-4-8-14-25)24-40(37,38)35(27-15-9-5-10-16-27)28-17-11-6-12-18-28/h4,7-8,13-14,26-29H,5-6,9-12,15-22,24H2,1-3H3/t26-,29-,32-,33-/m1/s1
SMILES: C1COCCN1C2=CC=C(C=C2)NC(=O)[C@@H]3[C@H]4C(=O)O[C@@H]([C@@H](N4[C@@H]([C@]35C6=C(C=CC(=C6)C#CCN7C8=CC=CC=C8N=N7)NC5=O)C9=CC=C(C=C9)OCCO)C1=CC=CC=C1)C1=CC=CC=C1
InChI: InChI=1S/C54H47N7O7/c62-30-33-67-41-24-18-38(19-25-41)50-54(42-34-35(17-26-43(42)56-53(54)65)10-9-27-60-45-16-8-7-15-44(45)57-58-60)46(51(63)55-39-20-22-40(23-21-39)59-28-31-66-32-29-59)48-52(64)68-49(37-13-5-2-6-14-37)47(61(48)50)36-11-3-1-4-12-36/h1-8,11-26,34,46-50,62H,27-33H2,(H,55,63)(H,56,65)/t46-,47-,48-,49+,50+,54-/m0/s1
SMILES: CCCCC[C@@H](/C=C/[C@H]1[C@@H](C[C@@H]([C@@H]1C/C=C\CCC[P+](=O)O)O)O)O
InChI: InChI=1S/C19H33O5P/c1-2-3-6-9-15(20)11-12-17-16(18(21)14-19(17)22)10-7-4-5-8-13-25(23)24/h4,7,11-12,15-22H,2-3,5-6,8-10,13-14H2,1H3/p+1/b7-4-,12-11+/t15-,16+,17+,18-,19+/m0/s1
SMILES: CN(C)C1O[C@H]2C=C[C@@H]3[C@H]4C=C[C@H]5[C@@H]([C@H]4[C@@H]3[C@H]2O1)OC(O5)N(C)C
InChI: InChI=1S/C18H26N2O4/c1-19(2)17-21-11-7-5-9-10-6-8-12-16(24-18(22-12)20(3)4)14(10)13(9)15(11)23-17/h5-18H,1-4H3/t9-,10-,11+,12+,13-,14-,15+,16+,17?,18?/m1/s1
SMILES: C1CCC(CC1)N2[C@@H]([C@@H](C2=O)[C@H]3C=CC[C@@H]4[C@H]3C(=O)OC4=O)C5=CC=CC=C5
InChI: InChI=1S/C23H25NO4/c25-21-19(16-12-7-13-17-18(16)23(27)28-22(17)26)20(14-8-3-1-4-9-14)24(21)15-10-5-2-6-11-15/h1,3-4,7-9,12,15-20H,2,5-6,10-11,13H2/t16-,17+,18-,19-,20+/m0/s1
SMILES: COC(=O)C1=CC=C(C=C1)CN2CCN(CC2)CCN3C(=O)[C@@H]4[C@@H]5C[C@H]([C@@H]4C3=O)C=C5
InChI: InChI=1S/C24H29N3O4/c1-31-24(30)17-4-2-16(3-5-17)15-26-10-8-25(9-11-26)12-13-27-22(28)20-18-6-7-19(14-18)21(20)23(27)29/h2-7,18-21H,8-15H2,1H3/t18-,19+,20+,21-
SMILES: CC1=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)CBr)Cl)Cl)C(=O)N(C4=O)C6=CC=C(C=C6)N=NC7=CC=C(C=C7)N(C)C)O
InChI: InChI=1S/C36H32BrCl2N5O5/c1-19-16-20(4-15-28(19)45)30-25-13-14-26-29(27(25)17-35(38)33(48)43(18-37)34(49)36(30,35)39)32(47)44(31(26)46)24-11-7-22(8-12-24)41-40-21-5-9-23(10-6-21)42(2)3/h4-13,15-16,26-27,29-30,45H,14,17-18H2,1-3H3/t26-,27+,29-,30-,35+,36-/m0/s1
SMILES: CC([C@H]1CCCC=C1)[C@@]23CC(=O)[C@@H]([C@@]2(OC3=O)C)CCCl
InChI: InChI=1S/C17H23ClO3/c1-11(12-6-4-3-5-7-12)17-10-14(19)13(8-9-18)16(17,2)21-15(17)20/h4,6,11-13H,3,5,7-10H2,1-2H3/t11?,12-,13+,16+,17-/m1/s1
SMILES: CCN1[C@@H]([C@@H](CCC1=O)C(=O)O)C2=C(C=CC(=C2)OC)OC
InChI: InChI=1S/C16H21NO5/c1-4-17-14(18)8-6-11(16(19)20)15(17)12-9-10(21-2)5-7-13(12)22-3/h5,7,9,11,15H,4,6,8H2,1-3H3,(H,19,20)/t11-,15+/m1/s1
SMILES: C[C@@H]1CCCC[C@@H]1NC(=O)COC(=O)CSC2=CC3=C(CCC3)C=C2
InChI: InChI=1S/C20H27NO3S/c1-14-5-2-3-8-18(14)21-19(22)12-24-20(23)13-25-17-10-9-15-6-4-7-16(15)11-17/h9-11,14,18H,2-8,12-13H2,1H3,(H,21,22)/t14-,18+/m1/s1
SMILES: COC1=CC=CC=C1C(=C)C(=O)N2C[C@H]3[C@@](C2)([C@@]4(C5=CC=CC=C5[C@]3(O4)C6=CC=CC=C6)C7=CC=CC=C7)C(=O)OC
InChI: InChI=1S/C36H31NO5/c1-24(27-18-10-13-21-30(27)40-2)32(38)37-22-31-34(23-37,33(39)41-3)36(26-16-8-5-9-17-26)29-20-12-11-19-28(29)35(31,42-36)25-14-6-4-7-15-25/h4-21,31H,1,22-23H2,2-3H3/t31-,34+,35+,36-/m0/s1
SMILES: C[C@H](CCC=C(C1=CC(=C(C(=C1)Cl)OC)C(=O)OC)C2=CC(=C(C(=C2)Cl)OC)C(=O)OC)[C@H]3CC[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC[C@H]6[C@@]5(CCC(C6)(F)F)C)C
InChI: InChI=1S/C43H54Cl2F2O6/c1-24(32-13-14-33-29-12-11-27-23-43(46,47)18-17-41(27,2)34(29)15-16-42(32,33)3)9-8-10-28(25-19-30(39(48)52-6)37(50-4)35(44)21-25)26-20-31(40(49)53-7)38(51-5)36(45)22-26/h10,19-22,24,27,29,32-34H,8-9,11-18,23H2,1-7H3/t24-,27-,29+,32-,33+,34+,41+,42-/m1/s1
SMILES: COC[C@@H]1[C@H]2CN(C[C@@H]([C@@H]1COCC3=CC=C(C=C3)Br)O2)CC4=CC=CC=C4
InChI: InChI=1S/C23H28BrNO3/c1-26-15-20-21(16-27-14-18-7-9-19(24)10-8-18)23-13-25(12-22(20)28-23)11-17-5-3-2-4-6-17/h2-10,20-23H,11-16H2,1H3/t20-,21+,22+,23-/m0/s1
SMILES: CC(C)[C@@H]1[C@H]([C@@H]2[C@H](O1)OC(O2)(C)C)OS(=O)(=O)C(F)(F)F
InChI: InChI=1S/C11H17F3O6S/c1-5(2)6-7(20-21(15,16)11(12,13)14)8-9(17-6)19-10(3,4)18-8/h5-9H,1-4H3/t6-,7-,8-,9-/m1/s1
SMILES: C[C@]12CC[C@H]3[C@H]([C@@H]1C[C@@H]([C@@](C2=O)(C)O)C4=CC=CC=C4)C=CC5=CC(=O)C=C[C@]35C
InChI: InChI=1S/C27H30O3/c1-25-13-11-19(28)15-18(25)9-10-20-21(25)12-14-26(2)23(20)16-22(27(3,30)24(26)29)17-7-5-4-6-8-17/h4-11,13,15,20-23,30H,12,14,16H2,1-3H3/t20-,21+,22-,23+,25+,26+,27-/m1/s1
SMILES: C1CC[NH+](CC1)[C@@]23[C@@H](CCCNC2=O)C4=C(O3)C=CC(=C4)O
InChI: InChI=1S/C17H22N2O3/c20-12-6-7-15-13(11-12)14-5-4-8-18-16(21)17(14,22-15)19-9-2-1-3-10-19/h6-7,11,14,20H,1-5,8-10H2,(H,18,21)/p+1/t14-,17+/m0/s1
SMILES: C1CC[C@H]2[C@@H](C1)C(=O)N(C2=O)CCC(=O)N3CC[NH+](CC3)CC4=CC(=CC=C4)Cl
InChI: InChI=1S/C22H28ClN3O3/c23-17-5-3-4-16(14-17)15-24-10-12-25(13-11-24)20(27)8-9-26-21(28)18-6-1-2-7-19(18)22(26)29/h3-5,14,18-19H,1-2,6-13,15H2/p+1/t18-,19+
SMILES: C1[C@@H]([C@H](C(=O)O1)CC2=CC(=CC=C2)OCC3=CC=CC=C3)C(C4=CC(=CC=C4)OCC5=CC=CC=C5)(SC6=CC=CC=C6)SC7=CC=CC=C7
InChI: InChI=1S/C44H38O4S2/c45-43-41(28-35-19-13-21-37(27-35)46-30-33-15-5-1-6-16-33)42(32-48-43)44(49-39-23-9-3-10-24-39,50-40-25-11-4-12-26-40)36-20-14-22-38(29-36)47-31-34-17-7-2-8-18-34/h1-27,29,41-42H,28,30-32H2/t41-,42+/m1/s1
SMILES: C[C@@H]1[C@@H]2[C@H](C(=O)N2C(=C1[C@H]3CC[N+](O3)(C)C)C(=O)O)[C@@H](C)O
InChI: InChI=1S/C15H22N2O5/c1-7-10(9-5-6-17(3,4)22-9)13(15(20)21)16-12(7)11(8(2)18)14(16)19/h7-9,11-12,18H,5-6H2,1-4H3/p+1/t7-,8+,9+,11+,12+/m0/s1
SMILES: C[C@H](CCC(=O)O[Si](C)(C)C)[C@H]1CCC2[C@@]1([C@H](CC3C2[C@H](CC4=CC(=CC[C@]34C)O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C)C
InChI: InChI=1S/C36H68O5Si4/c1-25(16-19-33(37)41-45(13,14)15)28-17-18-29-34-30(24-32(36(28,29)3)40-44(10,11)12)35(2)21-20-27(38-42(4,5)6)22-26(35)23-31(34)39-43(7,8)9/h20,22,25,28-32,34H,16-19,21,23-24H2,1-15H3/t25-,28-,29?,30?,31+,32+,34?,35+,36-/m1/s1
SMILES: CCNC(=O)[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)OC(=O)C)OC(=O)C
InChI: InChI=1S/C16H20N6O6/c1-4-18-15(25)11-10(26-7(2)23)12(27-8(3)24)16(28-11)22-6-21-9-13(17)19-5-20-14(9)22/h5-6,10-12,16H,4H2,1-3H3,(H,18,25)(H2,17,19,20)/t10-,11+,12-,16-/m1/s1
SMILES: CC(=C)[C@@H]1CC[C@@H]([C@@]1(C)CCC(=O)[Se]C2=CC=CC=C2)OC(=O)C(C)(C)C
InChI: InChI=1S/C23H32O3Se/c1-16(2)18-12-13-19(26-21(25)22(3,4)5)23(18,6)15-14-20(24)27-17-10-8-7-9-11-17/h7-11,18-19H,1,12-15H2,2-6H3/t18-,19-,23-/m0/s1
SMILES: CC1=CC(=O)[C@@H]2C[C@@H]3C(=CCN4N3C(=O)N(C4=O)CCC5=NC6=CC(=C(C=C6N(C5=O)C)OC)OC)[C@@H]([C@@]2(C1=O)C)C7=C(C=C(C=C7)O)OC
InChI: InChI=1S/C36H37N5O9/c1-18-13-27(43)22-15-25-20(31(36(22,2)32(18)44)21-8-7-19(42)14-28(21)48-4)9-12-40-34(46)39(35(47)41(25)40)11-10-23-33(45)38(3)26-17-30(50-6)29(49-5)16-24(26)37-23/h7-9,13-14,16-17,22,25,31,42H,10-12,15H2,1-6H3/t22-,25+,31+,36+/m0/s1
SMILES: CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)OC2=CC=CC=C2OC)OC(=O)C)OC(=O)C)OC(=O)C
InChI: InChI=1S/C21H26O11/c1-11(22)27-10-17-18(28-12(2)23)19(29-13(3)24)20(30-14(4)25)21(32-17)31-16-9-7-6-8-15(16)26-5/h6-9,17-21H,10H2,1-5H3/t17-,18-,19+,20-,21+/m1/s1
SMILES: C/C/1=C\CC/C(=C/C[C@@]2(CC=C([C@H]2CC1)C(C)(C)O)C)/C
InChI: InChI=1S/C20H32O/c1-15-7-6-8-16(2)11-13-20(5)14-12-17(19(3,4)21)18(20)10-9-15/h7,11-12,18,21H,6,8-10,13-14H2,1-5H3/b15-7+,16-11+/t18-,20-/m1/s1
SMILES: CC(=O)OC[C@@H]1[C@H]([C@H]([C@H]([C@H](O1)O[C@]2([C@H]([C@@H]([C@H](O2)COC(=O)C)OC(=O)C)OC(=O)C)COC(=O)C)OC(=O)C)O)OC(=O)C
InChI: InChI=1S/C26H36O18/c1-11(27)35-8-18-21(38-14(4)30)20(34)23(40-16(6)32)25(42-18)44-26(10-37-13(3)29)24(41-17(7)33)22(39-15(5)31)19(43-26)9-36-12(2)28/h18-25,34H,8-10H2,1-7H3/t18-,19-,20-,21-,22-,23-,24+,25-,26+/m1/s1
SMILES: CC(C)C[C@@H](C(=O)N1CCC[C@H]1C(=O)O)NC(=O)[C@@H]2[C@H](O2)C(=O)NCC(C)C
InChI: InChI=1S/C19H31N3O6/c1-10(2)8-12(18(25)22-7-5-6-13(22)19(26)27)21-17(24)15-14(28-15)16(23)20-9-11(3)4/h10-15H,5-9H2,1-4H3,(H,20,23)(H,21,24)(H,26,27)/t12-,13-,14-,15-/m0/s1
SMILES: CN1C(=O)[C@@]2(C[C@H]3[C@@H]4[C@H](CC=C3[C@@H]([C@@]2(C1=O)Cl)C5=CC=CC=C5OCCO)C(=O)NC4=O)Cl
InChI: InChI=1S/C23H22Cl2N2O6/c1-27-20(31)22(24)10-14-11(6-7-13-16(14)19(30)26-18(13)29)17(23(22,25)21(27)32)12-4-2-3-5-15(12)33-9-8-28/h2-6,13-14,16-17,28H,7-10H2,1H3,(H,26,29,30)/t13-,14+,16-,17+,22+,23-/m0/s1
SMILES: C[C@H](CCCC(C)C)[C@H]1C[C@H](C2=C3CCC4C[C@H](CC[C@@]4([C@]3(CC[C@]12C)O)C)OC(=O)C)O
InChI: InChI=1S/C29H48O4/c1-18(2)8-7-9-19(3)24-17-25(31)26-23-11-10-21-16-22(33-20(4)30)12-13-28(21,6)29(23,32)15-14-27(24,26)5/h18-19,21-22,24-25,31-32H,7-17H2,1-6H3/t19-,21?,22+,24-,25-,27-,28+,29-/m1/s1
SMILES: C[C@@H]1CCCC[C@H]1NC(=S)N/N=C(/C)\C2=CC=C(S2)C(=O)O
InChI: InChI=1S/C15H21N3O2S2/c1-9-5-3-4-6-11(9)16-15(21)18-17-10(2)12-7-8-13(22-12)14(19)20/h7-9,11H,3-6H2,1-2H3,(H,19,20)(H2,16,18,21)/b17-10-/t9-,11-/m1/s1
SMILES: CC1=CC(=O)C2=C(C1=O)[C@H](C3=CC[C@H]4[C@@H]([C@@H]3C2)C(=O)N(C4=O)C(=O)OC)C5=C(C=C(C=C5)OCC6=CC=CC=C6)O
InChI: InChI=1S/C32H27NO8/c1-16-12-24(34)23-14-22-19(10-11-21-27(22)31(38)33(30(21)37)32(39)40-2)26(28(23)29(16)36)20-9-8-18(13-25(20)35)41-15-17-6-4-3-5-7-17/h3-10,12-13,21-22,26-27,35H,11,14-15H2,1-2H3/t21-,22+,26+,27-/m0/s1
SMILES: CCS[C@@H]1[C@@H]([C@@H]2[C@H](O1)[C@H]3COP(O3)O2)OP4OCC(CO4)(C)C
InChI: InChI=1S/C13H22O7P2S/c1-4-23-12-11(20-21-15-6-13(2,3)7-16-21)10-9(17-12)8-5-14-22(18-8)19-10/h8-12H,4-7H2,1-3H3/t8-,9-,10+,11-,12-,22?/m1/s1
SMILES: CC(C)(CCCCCNC(=O)OCCC=C)CN(C[C@H]([C@H](CC1=CC=CC=C1)NC(=O)O[C@H]2CO[C@@H]3[C@H]2CCO3)O)S(=O)(=O)C4=CC5=C(C=C4)OCO5
InChI: InChI=1S/C38H53N3O11S/c1-4-5-19-48-36(43)39-18-11-7-10-17-38(2,3)25-41(53(45,46)28-14-15-32-33(22-28)51-26-50-32)23-31(42)30(21-27-12-8-6-9-13-27)40-37(44)52-34-24-49-35-29(34)16-20-47-35/h4,6,8-9,12-15,22,29-31,34-35,42H,1,5,7,10-11,16-21,23-26H2,2-3H3,(H,39,43)(H,40,44)/t29-,30-,31+,34-,35+/m0/s1
SMILES: CN1C[C@@H](C[C@H]2[C@H]1CC3=CNC4=CC=CC2=C34)CNC(=O)OCCOC
InChI: InChI=1S/C20H27N3O3/c1-23-12-13(10-22-20(24)26-7-6-25-2)8-16-15-4-3-5-17-19(15)14(11-21-17)9-18(16)23/h3-5,11,13,16,18,21H,6-10,12H2,1-2H3,(H,22,24)/t13-,16+,18+/m0/s1
SMILES: CC1=CC=C(C=C1)[C@H]2[C@@H]3C(=O)CC(C=C3NC(=N2)NC4=NC5=CC=CC=C5S4)(C)C
InChI: InChI=1S/C24H24N4OS/c1-14-8-10-15(11-9-14)21-20-17(12-24(2,3)13-18(20)29)25-22(27-21)28-23-26-16-6-4-5-7-19(16)30-23/h4-12,20-21H,13H2,1-3H3,(H2,25,26,27,28)/t20-,21-/m0/s1
SMILES: CC[C@H]1C[C@H]2[C@@]3(CCN2)C4=CC=CC=C4NC3=C1C(=O)OC
InChI: InChI=1S/C18H22N2O2/c1-3-11-10-14-18(8-9-19-14)12-6-4-5-7-13(12)20-16(18)15(11)17(21)22-2/h4-7,11,14,19-20H,3,8-10H2,1-2H3/t11-,14-,18+/m0/s1
SMILES: C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@]2(/C=C/I)O)CCC4=C3C=CC(=C4)O
InChI: InChI=1S/C20H25IO2/c1-19-8-6-16-15-5-3-14(22)12-13(15)2-4-17(16)18(19)7-9-20(19,23)10-11-21/h3,5,10-12,16-18,22-23H,2,4,6-9H2,1H3/b11-10+/t16-,17-,18+,19+,20-/m1/s1
SMILES: C=CCO[C@@]12[C@H](CC(=NOC3CCCCO3)C4=C[C@@H]([C@H]([C@@H]([C@@H]41)C5=C(O2)C=CC(=C5)OC6=CC7=CC=CC=C7C=C6)CCCCO)CCCCO)N(CC8=CC=CC9=CC=CC=C98)C(=O)OC1=CC=C(C=C1)[N+](=O)[O-]
InChI: InChI=1S/C60H63N3O11/c1-2-33-70-60-55(62(39-44-19-13-18-41-15-5-6-20-49(41)44)59(66)72-46-27-24-45(25-28-46)63(67)68)38-53(61-74-56-22-9-12-34-69-56)51-36-43(17-7-10-31-64)50(21-8-11-32-65)57(58(51)60)52-37-48(29-30-54(52)73-60)71-47-26-23-40-14-3-4-16-42(40)35-47/h2-6,13-16,18-20,23-30,35-37,43,50,55-58,64-65H,1,7-12,17,21-22,31-34,38-39H2/t43-,50+,55-,56?,57+,58+,60+/m0/s1
SMILES: COC1=C(C=C(C=C1)[C@H]([C@H]2COC(=O)[C@@H]2CC3=CC4=C(C=C3)OCO4)O[Si](C)(C)C)OC
InChI: InChI=1S/C24H30O7Si/c1-26-19-9-7-16(12-21(19)27-2)23(31-32(3,4)5)18-13-28-24(25)17(18)10-15-6-8-20-22(11-15)30-14-29-20/h6-9,11-12,17-18,23H,10,13-14H2,1-5H3/t17-,18+,23-/m1/s1
SMILES: C[C@]12CC[C@H](C[C@@H]1CC[C@H]3[C@H]2CC[C@]4([C@@H]3CC[C@H]4N)C)O
InChI: InChI=1S/C19H33NO/c1-18-9-7-13(21)11-12(18)3-4-14-15-5-6-17(20)19(15,2)10-8-16(14)18/h12-17,21H,3-11,20H2,1-2H3/t12-,13+,14+,15+,16+,17+,18-,19-/m0/s1
SMILES: COC1=C2C(=C(C=C1)Cl)[C@H]3C=CC[C@H]3[C@H](N2)C4=CC=NC=C4
InChI: InChI=1S/C18H17ClN2O/c1-22-15-6-5-14(19)16-12-3-2-4-13(12)17(21-18(15)16)11-7-9-20-10-8-11/h2-3,5-10,12-13,17,21H,4H2,1H3/t12-,13+,17+/m0/s1
SMILES: CC(C)[C@@]12[C@@H](N(C3=CC=CC=C31)C(=O)OC)OC(=C2C(=O)OC)N
InChI: InChI=1S/C17H20N2O5/c1-9(2)17-10-7-5-6-8-11(10)19(16(21)23-4)15(17)24-13(18)12(17)14(20)22-3/h5-9,15H,18H2,1-4H3/t15-,17+/m0/s1
SMILES: C[C@H]1C[C@H]1C(=O)OCC(=O)C2=C(N(C(=C2)C)C3=NOC(=C3)C)C
InChI: InChI=1S/C17H20N2O4/c1-9-5-13(9)17(21)22-8-15(20)14-6-10(2)19(12(14)4)16-7-11(3)23-18-16/h6-7,9,13H,5,8H2,1-4H3/t9-,13+/m0/s1
SMILES: C1CCC2(CC1)N3[C@H]([C@H]4CCCC[C@H]4O2)[C@H](C3=O)CO
InChI: InChI=1S/C16H25NO3/c18-10-12-14-11-6-2-3-7-13(11)20-16(17(14)15(12)19)8-4-1-5-9-16/h11-14,18H,1-10H2/t11-,12+,13+,14+/m0/s1
SMILES: C[C@H]1CCC[C@@H]([C@@H]1C)N2C[C@@H](CC2=O)C(=O)OCC(=O)NC3=CC=C(C=C3)NC(=O)C
InChI: InChI=1S/C23H31N3O5/c1-14-5-4-6-20(15(14)2)26-12-17(11-22(26)29)23(30)31-13-21(28)25-19-9-7-18(8-10-19)24-16(3)27/h7-10,14-15,17,20H,4-6,11-13H2,1-3H3,(H,24,27)(H,25,28)/t14-,15+,17+,20-/m0/s1
SMILES: C[C@@H]1C[C@@H]1C(=O)O[C@@H](C)C(=O)N2[C@@H](CC(=N2)C3=CC=C(C=C3)Cl)C4=CC=CO4
InChI: InChI=1S/C21H21ClN2O4/c1-12-10-16(12)21(26)28-13(2)20(25)24-18(19-4-3-9-27-19)11-17(23-24)14-5-7-15(22)8-6-14/h3-9,12-13,16,18H,10-11H2,1-2H3/t12-,13+,16+,18+/m1/s1
SMILES: CC(C)[C@@H](C(=O)OCN1C(=O)C(=CN(C1=O)[C@H]2C[C@@H]([C@H](O2)COCC3=CC=C(C=C3)Cl)O)F)NC(=O)OC(C)(C)C
InChI: InChI=1S/C27H35ClFN3O9/c1-15(2)22(30-25(36)41-27(3,4)5)24(35)39-14-32-23(34)18(29)11-31(26(32)37)21-10-19(33)20(40-21)13-38-12-16-6-8-17(28)9-7-16/h6-9,11,15,19-22,33H,10,12-14H2,1-5H3,(H,30,36)/t19-,20+,21+,22-/m0/s1
SMILES: CC1=CC=C(C=C1)NC(=O)CCN2C(=O)[C@H]3CC=C(C[C@H]3C2=O)Cl
InChI: InChI=1S/C18H19ClN2O3/c1-11-2-5-13(6-3-11)20-16(22)8-9-21-17(23)14-7-4-12(19)10-15(14)18(21)24/h2-6,14-15H,7-10H2,1H3,(H,20,22)/t14-,15+/m0/s1
SMILES: C1=C[C@H]2[C@@H]([C@@H]([C@@H]1O2)C(=O)NC3=CC=C(C=C3)C(=O)N)C(=O)[O-]
InChI: InChI=1S/C15H14N2O5/c16-13(18)7-1-3-8(4-2-7)17-14(19)11-9-5-6-10(22-9)12(11)15(20)21/h1-6,9-12H,(H2,16,18)(H,17,19)(H,20,21)/p-1/t9-,10+,11-,12+/m1/s1