--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/pubchem-good.tsv	Tue Mar 09 18:31:08 2021 +0000
@@ -0,0 +1,99 @@
+X1	recetox_cid	molecular_formula	qsar_smiles	rtp
+0	316	InChI=1S/C12H21NO4S2/c13-10(14)4-2-1-3-9(7-8-18)19-12(17)6-5-11(15)16/h9,18H,1-8H2,(H2,13,14)(H,15,16)	SCCC(SC(=O)CCC(=O)O)CCCCC(=N)O	5.31
+1	801	InChI=1S/C7H7ClO/c1-5-4-6(9)2-3-7(5)8/h2-4,9H,1H3	Oc1ccc(c(c1)C)Cl	5.54
+2	928	InChI=1S/C13H17NO2/c1-9(2)8-14-12-6-4-11(5-7-12)10(3)13(15)16/h4-7,10,14H,1,8H2,2-3H3,(H,15,16)	CC(=C)CNc1ccc(cc1)C(C(=O)O)C	7.18
+3	992	InChI=1S/C15H21N3O2S3/c1-15(2,3)17-6-9(19)7-21-14-18-10(8-22-14)11-4-5-12(23-11)13(16)20/h4-5,8-9,17,19H,6-7H2,1-3H3,(H2,16,20)	OC(CSc1scc(n1)c1ccc(s1)C(=O)N)CNC(C)(C)C	2.68
+4	1271	InChI=1S/C8H17N/c9-8-6-4-2-1-3-5-7-8/h8H,1-7,9H2	NC1CCCCCCC1	4.12
+5	1272	InChI=1S/C13H18ClN3O4S2/c14-9-6-10-12(7-11(9)22(15,18)19)23(20,21)17-13(16-10)5-8-3-1-2-4-8/h6-8,13,16-17H,1-5H2,(H2,15,18,19)	Clc1cc2NC(CC3CCCC3)NS(=O)(=O)c2cc1S(=O)(=O)N	1.38
+6	3270	InChI=1S/C7H4Cl2O/c8-6-2-1-3-7(9)5(6)4-10/h1-4H	O=Cc1c(Cl)cccc1Cl	6.17
+7	3313	InChI=1S/C14H11N/c1-10-6-8-13-12-5-3-2-4-11(12)7-9-14(13)15-10/h2-9H,1H3	Cc1ccc2c(n1)ccc1c2cccc1	6.34
+8	3659	InChI=1S/C15H23NO3/c1-4-16(5-2)11-12-19-15(17)13-7-9-14(10-8-13)18-6-3/h7-10H,4-6,11-12H2,1-3H3	CCOc1ccc(cc1)C(=O)OCCN(CC)CC	5.54
+9	4456	InChI=1S/C5H10O3/c1-5(6)8-4-3-7-2/h3-4H2,1-2H3	COCCOC(=O)C	7.26
+10	4608	InChI=1S/C18H35ClO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h2-17H2,1H3	CCCCCCCCCCCCCCCCCC(=O)Cl	7.31
+11	4971	InChI=1S/C8H16O2/c1-3-5-6-7(4-2)8(9)10/h7H,3-6H2,1-2H3,(H,9,10)	CCCCC(C(=O)O)CC	7.44
+12	4994	InChI=1S/C24H38O4/c1-5-9-12-19(7-3)17-27-23(25)21-14-11-15-22(16-21)24(26)28-18-20(8-4)13-10-6-2/h11,14-16,19-20H,5-10,12-13,17-18H2,1-4H3	CCCCC(COC(=O)c1cccc(c1)C(=O)OCC(CCCC)CC)CC	8.58
+13	5121	InChI=1S/C8H16O2/c1-3-4-5-6-7-10-8(2)9/h3-7H2,1-2H3	CCCCCCOC(=O)C	7.82
+14	5553	InChI=1S/C13H10N4O5/c18-13(14-9-1-5-11(6-2-9)16(19)20)15-10-3-7-12(8-4-10)17(21)22/h1-8H,(H2,14,15,18)	O=C(Nc1ccc(cc1)N(=O)=O)Nc1ccc(cc1)N(=O)=O	6.25
+15	5602	InChI=1S/C15H12FNO/c1-9(18)17-13-3-5-15-11(8-13)6-10-7-12(16)2-4-14(10)15/h2-5,7-8H,6H2,1H3,(H,17,18)	Fc1ccc2-c3c(Cc2c1)cc(cc3)N=C(O)C	7.27
+16	5759	InChI=1S/3C6H5.FH.Sn/c3*1-2-4-6-5-3-1;;/h3*1-5H;1H;/q;;;;+1/p-1	C1=[C]C=CC=C1	4.92
+17	6314	InChI=1S/C10H11NO/c12-6-5-8-7-11-10-4-2-1-3-9(8)10/h1-4,7,11-12H,5-6H2	OCCc1c[nH]c2c1cccc2	6.32
+18	6409	InChI=1S/C10H12O2/c1-7(2)8-3-5-9(6-4-8)10(11)12/h3-7H,1-2H3,(H,11,12)	CC(c1ccc(cc1)C(=O)O)C	7.54
+19	7199	InChI=1S/C6H5Cl2N/c7-4-2-1-3-5(9)6(4)8/h1-3H,9H2	Clc1c(N)cccc1Cl	3.34
+20	7781	InChI=1S/C6H12O2/c1-2-3-4-5-8-6-7/h6H,2-5H2,1H3	CCCCCOC=O	7.71
+21	8154	InChI=1S/C9H8O/c1-2-9(10)8-6-4-3-5-7-8/h2-7H,1H2	C=CC(=O)c1ccccc1	7.08
+22	8237	InChI=1S/C4H7BrO/c1-2-4(6)3-5/h2-3H2,1H3	CCC(=O)CBr	3.99
+23	8598	InChI=1S/C16H17NO/c1-17(2)16(18)15(13-9-5-3-6-10-13)14-11-7-4-8-12-14/h3-12,15H,1-2H3	CN(C(=O)C(c1ccccc1)c1ccccc1)C	6.26
+24	8739	InChI=1S/C14H8N4O5/c19-17(20)11-5-1-9(2-6-11)13-15-16-14(23-13)10-3-7-12(8-4-10)18(21)22/h1-8H	O=N(=O)c1ccc(cc1)c1nnc(o1)c1ccc(cc1)N(=O)=O	5.56
+25	8855	InChI=1S/C11H15N2O8P/c12-10(16)6-2-1-3-13(4-6)11-9(15)8(14)7(21-11)5-20-22(17,18)19/h1-4,7-9,11,14-15H,5H2,(H3-,12,16,17,18,19)/t7-,8-,9-,11-/m1/s1	OC1C(O)C(OC1[n+]1cccc(c1)C(=N)O)COP(=O)(O)[O-]	4.57
+26	8912	InChI=1S/C5H4BrN/c6-5-1-3-7-4-2-5/h1-4H	Brc1ccncc1	1.35
+27	9060	InChI=1S/C6H6O2/c1-5(7)6-3-2-4-8-6/h2-4H,1H3	CC(=O)c1ccco1	7.08
+28	9587	InChI=1S/C18H21N3O/c1-13-8-9-16-17(12-13)21(11-10-20(2)3)18(22)14-6-4-5-7-15(14)19-16/h4-9,12,19H,10-11H2,1-3H3	CN(CCN1C(=O)c2ccccc2Nc2c1cc(C)cc2)C	3.69
+29	9760	InChI=1S/C6H15O3P/c1-3-5-8-10(7)9-6-4-2/h10H,3-6H2,1-2H3	CCCOP(=O)OCCC	7.11
+30	9826	InChI=1S/C8H20N2/c1-8(2,3)10-7-5-4-6-9/h10H,4-7,9H2,1-3H3	NCCCCNC(C)(C)C	4.42
+31	9988	InChI=1S/C8H5I3O4/c9-3-1-4(10)8(6(11)7(3)14)15-2-5(12)13/h1,14H,2H2,(H,12,13)	OC(=O)COc1c(I)cc(c(c1I)O)I	0.24
+32	10453	InChI=1S/C6H9NO6.Ca/c8-4(9)1-7(2-5(10)11)3-6(12)13;/h1-3H2,(H,8,9)(H,10,11)(H,12,13);/q;+2/p-2	OC(=O)CN(CC(=O)O)CC(=O)O	5.39
+33	10767	InChI=1S/C9H14N4O5/c10-7-4(8(11)17)12-2-13(7)9-6(16)5(15)3(1-14)18-9/h2-3,5-6,9,14-16H,1,10H2,(H2,11,17)/t3-,5-,6-,9-/m1/s1	OCC1OC(C(C1O)O)n1cnc(c1N)C(=N)O	4.02
+34	10895	InChI=1S/C12H28N2/c13-11-9-7-5-3-1-2-4-6-8-10-12-14/h1-14H2	NCCCCCCCCCCCCN	4.81
+35	11024	InChI=1S/C9H5ClF2N4/c10-5-3-1-2-4-6(5)13-9-15-7(11)14-8(12)16-9/h1-4H,(H,13,14,15,16)	Fc1nc(F)[nH]c(=Nc2ccccc2Cl)n1	5.09
+36	11494	InChI=1S/C8H19NO6S2/c1-16(10,11)14-7-3-5-9-6-4-8-15-17(2,12)13/h9H,3-8H2,1-2H3	CS(=O)(=O)OCCCNCCCOS(=O)(=O)C	3.35
+37	11946	InChI=1S/C11H25N/c1-9(2)7-6-8-11(5)12-10(3)4/h9-12H,6-8H2,1-5H3	CC(CCCC(NC(C)C)C)C	6.03
+38	11998	InChI=1S/C11H15N/c1-3-7-11(8-4-1)12-9-5-2-6-10-12/h1,3-4,7-8H,2,5-6,9-10H2	C1CCN(CC1)c1ccccc1	4.57
+39	12290	InChI=1S/C10H16O/c1-7-5-6-9(8(2)11)10(7,3)4/h5,9H,6H2,1-4H3	CC(=O)C1CC=C(C1(C)C)C	6.93
+40	12749	InChI=1S/C11H20N2O/c14-11(12-7-3-1-4-8-12)13-9-5-2-6-10-13/h1-10H2	O=C(N1CCCCC1)N1CCCCC1	3.92
+41	13198	InChI=1S/C10H13NO/c1-6-7(2)11-8-4-3-5-9(12)10(6)8/h11H,3-5H2,1-2H3	Cc1[nH]c2c(c1C)C(=O)CCC2	6.26
+43	13515	InChI=1S/C9H14O/c1-2-3-4-5-6-7-8-9-10/h5-9H,2-4H2,1H3	CCCCC=CC=CC=O	8.66
+44	15181	InChI=1S/C19H13ClN2O6S/c20-13-5-9-15(10-6-13)29(26,27)16-11-7-14(8-12-16)21-19(23)28-18-4-2-1-3-17(18)22(24)25/h1-12H,(H,21,23)	O=C(Oc1ccccc1N(=O)=O)Nc1ccc(cc1)S(=O)(=O)c1ccc(cc1)Cl	4.28
+45	15237	InChI=1S/C6H5BrO2/c7-4-2-1-3-5(8)6(4)9/h1-3,8-9H	Oc1c(O)cccc1Br	1.4
+46	15597	InChI=1S/C12H13FN2/c13-8-1-2-11-10(7-8)9-3-5-14-6-4-12(9)15-11/h1-2,7,14-15H,3-6H2	Fc1ccc2c(c1)c1CCNCCc1[nH]2	5.55
+47	16488	InChI=1S/C23H29NO/c25-23(15-8-18-24-16-6-1-7-17-24)21-11-4-2-9-19(21)13-14-20-10-3-5-12-22(20)23/h2-5,9-12,25H,1,6-8,13-18H2	OC1(CCCN2CCCCC2)c2ccccc2CCc2c1cccc2	4.35
+48	16502	InChI=1S/C12H22O/c1-10-6-5-8-11(2)7-3-4-9-12(10,11)13/h10,13H,3-9H2,1-2H3/t10-,11+,12-/m0/s1	CC1CCCC2(C1(O)CCCC2)C	5.1
+49	16656	InChI=1S/C10H13NO2/c1-7-5-4-6-8(2)9(7)11-10(12)13-3/h4-6H,1-3H3,(H,11,12)	COC(=Nc1c(C)cccc1C)O	6.79
+50	16773	InChI=1S/C3H2Cl2O/c1-2(4)3(5)6/h1H2	ClC(=O)C(=C)Cl	5.3
+51	16950	InChI=1S/C7H2ClI3O/c8-7(12)3-1-4(9)6(11)5(10)2-3/h1-2H	ClC(=O)c1cc(I)c(c(c1)I)I	-0.91
+52	17279	InChI=1S/C19H21N/c1-2-20-14-13-18(15-20)19(16-9-5-3-6-10-16)17-11-7-4-8-12-17/h3-12H,2,13-15H2,1H3	CCN1CCC(=C(c2ccccc2)c2ccccc2)C1	6.45
+53	17493	InChI=1S/C4H6N2S/c1-3-2-4(5)7-6-3/h2H,5H2,1H3	Cc1nsc(c1)N	3.47
+54	17757	InChI=1S/C10H17N6O12P3/c11-8-5-9(13-2-12-8)16(3-14-5)10-7(18)6(17)4(27-10)1-26-31(24,25)28-30(22,23)15-29(19,20)21/h2-4,6-7,10,17-18H,1H2,(H,24,25)(H2,11,12,13)(H4,15,19,20,21,22,23)/t4-,6-,7-,10-/m1/s1	OC1C(COP(=O)(OP(=O)(NP(=O)(O)O)O)O)OC(C1O)n1cnc2c1ncnc2N	4.15
+55	17930	InChI=1S/C17H25ClO3/c1-13(2)7-5-4-6-10-20-17(19)12-21-16-9-8-15(18)11-14(16)3/h8-9,11,13H,4-7,10,12H2,1-3H3	CC(CCCCCOC(=O)COc1ccc(cc1C)Cl)C	6.92
+56	18544	InChI=1S/C9H8ClN5O/c10-5-1-3-6(4-2-5)16-9-14-7(11)13-8(12)15-9/h1-4H,(H4,11,12,13,14,15)	Clc1ccc(cc1)Oc1nc(=N)[nH]c(=N)[nH]1	3.38
+57	19085	InChI=1S/C10H15N/c1-9(11-2)8-10-6-4-3-5-7-10/h3-7,9,11H,8H2,1-2H3/t9-/m1/s1	CNC(Cc1ccccc1)C	5.96
+58	19977	InChI=1S/C32H39NO2/c1-31(2,3)26-18-16-25(17-19-26)30(34)15-10-22-33-23-20-29(21-24-33)32(35,27-11-6-4-7-12-27)28-13-8-5-9-14-28/h4-9,11-14,16-19,29,35H,10,15,20-24H2,1-3H3	O=C(c1ccc(cc1)C(C)(C)C)CCCN1CCC(CC1)C(c1ccccc1)(c1ccccc1)O	5.35
+59	20256	InChI=1S/2C7H15.Hg/c2*1-3-5-7-6-4-2;/h2*1,3-7H2,2H3;	CCCCCC[CH2]	7.33
+60	20378	InChI=1S/C18H31N.ClH/c1-2-6-19(7-3-1)8-4-5-18-12-15-9-16(13-18)11-17(10-15)14-18;/h15-17H,1-14H2;1H	C1CCN(CC1)CCCC12CC3CC(C1)CC(C2)C3	4.86
+61	20637	InChI=1S/C9H16N3O5P/c1-3-16-9(14)12(17-8(2)13)18(15,10-4-5-10)11-6-7-11/h3-7H2,1-2H3	CCOC(=O)N(P(=O)(N1CC1)N1CC1)OC(=O)C	2.79
+62	20695	InChI=1S/C10H12N2O2/c11-4-3-6-5-12-10-8(14)2-1-7(13)9(6)10/h1-2,5,12-14H,3-4,11H2	NCCc1c[nH]c2c1c(O)ccc2O	4.41
+63	20777	InChI=1S/C6H8OS/c1-4-3-6(8)5(2)7-4/h3,8H,1-2H3	Cc1oc(c(c1)S)C	3
+64	20821	InChI=1S/C13H10Cl2O3S/c14-12-8(6-9-2-1-5-19-9)3-4-10(13(12)15)18-7-11(16)17/h1-5H,6-7H2,(H,16,17)	OC(=O)COc1ccc(c(c1Cl)Cl)Cc1cccs1	6.11
+65	20972	InChI=1S/C17H17ClO3/c1-2-20-17(19)12-21-16-9-5-14(6-10-16)11-13-3-7-15(18)8-4-13/h3-10H,2,11-12H2,1H3	CCOC(=O)COc1ccc(cc1)Cc1ccc(cc1)Cl	6.93
+66	21715	InChI=1S/C21H14O/c1-22-19-11-8-13-6-9-17-16-5-3-2-4-14(16)12-15-7-10-18(19)20(13)21(15)17/h2-12H,1H3	COc1ccc2c3c1ccc1c3c(cc2)c2c(c1)cccc2	8.11
+67	21866	InChI=1S/C18H28O5/c1-4-5-11-20-12-13-21-14-15-22-17(19)18(2,3)23-16-9-7-6-8-10-16/h6-10H,4-5,11-15H2,1-3H3	CCCCOCCOCCOC(=O)C(Oc1ccccc1)(C)C	6.23
+68	22232	InChI=1S/C20H19N5/c1-3-14(19-21-7-8-22-19)4-2-13(1)17-11-15-5-6-16(12-18(15)25-17)20-23-9-10-24-20/h1-6,11-12,25H,7-10H2,(H,21,22)(H,23,24)	C1CN=C(N1)c1ccc(cc1)c1[nH]c2c(c1)ccc(c2)C1=NCCN1	1.9
+69	22268	InChI=1S/C21H16N2O2/c24-20(25)13-14-9-11-15(12-10-14)22-21-16-5-1-3-7-18(16)23-19-8-4-2-6-17(19)21/h1-12H,13H2,(H,22,23)(H,24,25)	OC(=O)Cc1ccc(cc1)N=c1c2ccccc2[nH]c2c1cccc2	6.53
+70	22612	InChI=1S/C13H22N2O3/c1-5-7-8-9(3)13(6-2)10(16)14-12(18)15(4)11(13)17/h9H,5-8H2,1-4H3,(H,14,16,18)	CCCCC(C1(CC)C(=NC(=O)N(C1=O)C)O)C	5.06
+71	22682	InChI=1S/C11H18N2O4/c1-3-5-6-17-7-11(4-2)8(14)12-10(16)13-9(11)15/h3-7H2,1-2H3,(H2,12,13,14,15,16)	CCCCOCC1(CC)C(=NC(=O)N=C1O)O	5.7
+72	23306	InChI=1S/C14H27N3O2/c1-11(2)17(12(3)4)9-7-15-13(18)10-16-8-5-6-14(16)19/h11-12H,5-10H2,1-4H3,(H,15,18)	OC(=NCCN(C(C)C)C(C)C)CN1CCCC1=O	3.29
+73	23307	InChI=1S/C12H9Cl2NO2S/c13-8-2-1-3-9(14)12(8)15-10-6-18-5-7(10)4-11(16)17/h1-3,5-6,15H,4H2,(H,16,17)	OC(=O)Cc1cscc1Nc1c(Cl)cccc1Cl	5.4
+74	23519	InChI=1S/C13H18ClNO/c1-3-13(14,4-2)12(16)15-10-11-8-6-5-7-9-11/h5-9H,3-4,10H2,1-2H3,(H,15,16)	CCC(C(=NCc1ccccc1)O)(CC)Cl	4.5
+75	24096	InChI=1S/C21H12O/c22-21-18-10-4-7-14-6-3-9-16(19(14)18)17-12-11-13-5-1-2-8-15(13)20(17)21/h1-12H	O=C1c2c3ccccc3ccc2-c2c3c1cccc3ccc2	7.69
+76	24307	InChI=1S/C21H23NO5/c1-24-17-8-7-14(11-19(17)26-3)9-10-22-21(23)16-12-15-5-4-6-18(25-2)20(15)27-13-16/h4-8,11-12H,9-10,13H2,1-3H3,(H,22,23)	COc1cc(CCNC(=O)C2=Cc3c(OC2)c(OC)ccc3)ccc1OC	7.24
+77	24715	InChI=1S/C15H12N2O/c1-10(18)12-7-8-13-14(9-12)17-15(16-13)11-5-3-2-4-6-11/h2-9H,1H3,(H,16,17)	CC(=O)c1ccc2c(c1)[nH]c(n2)c1ccccc1	6.77
+78	25060	InChI=1S/C12H13N3O3/c1-7-4-3-5-8(13-7)6-12(2)9(16)14-11(18)15-10(12)17/h3-5H,6H2,1-2H3,(H2,14,15,16,17,18)	OC1=NC(=O)N=C(C1(C)Cc1cccc(n1)C)O	4.5
+79	25436	InChI=1S/C23H33N3O4S/c1-3-4-5-6-7-8-9-10-11-14-22(28)26-31(29,30)21-16-15-20(25-18(2)27)19-13-12-17-24-23(19)21/h12-13,15-17H,3-11,14H2,1-2H3,(H,25,27)(H,26,28)	CCCCCCCCCCCC(=NS(=O)(=O)c1ccc(c2c1nccc2)N=C(O)C)O	2.98
+80	26131	InChI=1S/C5H6O/c1-2-3-4-5-6/h2-5H,1H2	C=CC=CC=O	7.46
+81	26536	InChI=1S/C7H14O8/c8-1-2(9)3(10)4(11)5(12)6(13)7(14)15/h2-6,8-13H,1H2,(H,14,15)/t2-,3-,4+,5-,6?/m1/s1	OCC(C(C(C(C(C(=O)O)O)O)O)O)O	4.84
+82	27040	InChI=1S/C11H17NO2.ClH/c1-8(12)6-9-7-10(13-2)4-5-11(9)14-3;/h4-5,7-8H,6,12H2,1-3H3;1H	COc1ccc(c(c1)CC(N)C)OC	5.83
+83	27516	InChI=1S/C32H26N6O5/c39-31-22-9-1-3-11-24(22)34-32(43-29-16-8-7-15-28(29)38(40)41)37(31)26-13-5-2-10-23(26)30-33-25-12-4-6-14-27(25)36(30)21-35-17-19-42-20-18-35/h1-16H,17-21H2	O=N(=O)c1ccccc1Oc1nc2ccccc2c(=O)n1c1ccccc1c1nc2c(n1CN1CCOCC1)cccc2	1.86
+84	28208	InChI=1S/C12H14N2O2S/c1-14(2)11-7-3-6-10-9(11)5-4-8-12(10)17(13,15)16/h3-8H,1-2H3,(H2,13,15,16)	CN(c1cccc2c1cccc2S(=O)(=O)N)C	2.73
+85	28415	InChI=1S/C19H28O3/c1-18-7-5-12(20)9-11(18)10-15(21)17-13-3-4-16(22)19(13,2)8-6-14(17)18/h10,12-15,17,20-21H,3-9H2,1-2H3/t12-,13-,14-,15+,17-,18-,19-/m0/s1	OC1CCC2(C(=CC(C3C2CCC2(C3CCC2=O)C)O)C1)C	6.14
+86	28568	InChI=1S/C7H9NO2S/c1-2-3-6-8-4-5(11-6)7(9)10/h4H,2-3H2,1H3,(H,9,10)	CCCc1ncc(s1)C(=O)O	5.19
+87	28828	InChI=1S/C10H14O2Si/c1-13(2,3)12-10-7-5-4-6-9(10)8-11/h4-8H,1-3H3	O=Cc1ccccc1O[Si](C)(C)C	7.37
+88	29049	InChI=1S/C14H9NO5S/c15-12-10(21(18,19)20)6-5-9-11(12)14(17)8-4-2-1-3-7(8)13(9)16/h1-6H,15H2,(H,18,19,20)	O=C1c2ccccc2C(=O)c2c1c(N)c(cc2)S(=O)(=O)O	4.22
+89	29382	InChI=1S/C13H9ClN2O/c14-13(17)10-6-8-12(9-7-10)16-15-11-4-2-1-3-5-11/h1-9H	ClC(=O)c1ccc(cc1)N=Nc1ccccc1	4.55
+90	29662	InChI=1S/C12H9NO/c1-3-7-11-9(5-1)13-10-6-2-4-8-12(10)14-11/h1-8,13H	c1ccc2c(c1)Oc1c(N2)cccc1	4.89
+91	30657	InChI=1S/C13H8N2O3S/c16-15(17)11-3-7-13(8-4-11)18-12-5-1-10(2-6-12)14-9-19/h1-8H	S=C=Nc1ccc(cc1)Oc1ccc(cc1)N(=O)=O	4.9
+92	31037	InChI=1S/2C7H7.Hg/c2*1-7-5-3-2-4-6-7;/h2*2-5H,1H3;	CC1=CC=CC=[C]1	6.24
+93	31062	InChI=1S/C7H8N2O2/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3H,8-9H2,(H,10,11)	OC(=O)c1ccc(c(c1)N)N	6
+94	31157	InChI=1S/C8H8Br2/c9-5-7-2-1-3-8(4-7)6-10/h1-4H,5-6H2	BrCc1cccc(c1)CBr	2.51
+95	31238	InChI=1S/C7H10O2/c8-7(9)6-4-2-1-3-5-6/h4H,1-3,5H2,(H,8,9)	OC(=O)C1=CCCCC1	6.91
+96	31252	InChI=1S/C5H8N2O3/c1-3(8)6-5(10)7-4(2)9/h1-2H3,(H2,6,7,8,9,10)	O=C(N=C(O)C)N=C(O)C	6.21
+97	31766	InChI=1S/C4H6O8.2Na/c5-1(6)3(9,10)4(11,12)2(7)8;;/h9-12H,(H,5,6)(H,7,8);;/q;2*+1/p-2	OC(=O)C(C(C(=O)O)(O)O)(O)O	3.6
+98	32028	InChI=1S/C19H20ClN3/c20-17-6-8-18(9-7-17)22-19(15-21)10-12-23(13-11-19)14-16-4-2-1-3-5-16/h1-9,22H,10-14H2	N#CC1(CCN(CC1)Cc1ccccc1)Nc1ccc(cc1)Cl	2.67