smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
C=CCc1cc(/C=C2/C(=O)[N-]C(=O)N(c3ccc(CC)cc3)C2=O)ccc1OCC(=O)[O-]	ZINC000408983569	556908527	/nfs/dbraw/zinc/90/85/27/556908527.db2.gz	MKFWDKCNSHWZPG-UYRXBGFRSA-N	-2	0	434.448	3.107	40	30		IGEBRL
O=C([O-])c1ccc(/C=N/N2C(=O)CN(Cc3ccccc3)[C@@H]2c2ccc(C(=O)[O-])cc2)cc1	ZINC000059435450	557824002	/nfs/dbraw/zinc/82/40/02/557824002.db2.gz	CECPWYHEOFTFHZ-XHEHIBSSSA-N	-2	0	443.459	3.460	40	30		IGEBRL
CCOc1ccc(-n2nc(C(=O)[O-])c(/C=C\c3ccc(C(=O)[O-])cc3)c(C#N)c2=O)cc1	ZINC000409195346	569287198	/nfs/dbraw/zinc/28/71/98/569287198.db2.gz	OSUXAPWBWURIFS-XGICHPGQSA-N	-2	0	431.404	3.070	40	30		IGEBRL
O=C([O-])CCN1C2=C(C(=O)CCC2)C(c2cccc(OCC(=O)[O-])c2)C2=C1CCCC2=O	ZINC000409073568	556946472	/nfs/dbraw/zinc/94/64/72/556946472.db2.gz	QGKRBFPHTPZOHP-UHFFFAOYSA-N	-2	0	439.464	3.038	40	30		IGEBRL
CCOc1ccc(C2C3=C(CCCC3=O)N(CC(=O)[O-])C3=C2C(=O)CCC3)cc1C(=O)[O-]	ZINC000409208646	556997727	/nfs/dbraw/zinc/99/77/27/556997727.db2.gz	DGBPXPZOMSONEJ-UHFFFAOYSA-N	-2	0	439.464	3.282	40	30		IGEBRL
Cc1cc(/C=N/N2C(=O)c3ccccc3C2=O)c(C)n1-c1cc(C(=O)[O-])cc(C(=O)[O-])c1	ZINC000059249310	557819231	/nfs/dbraw/zinc/81/92/31/557819231.db2.gz	CXXIAYJATGFMKW-BHGWPJFGSA-N	-2	0	431.404	3.121	40	30		IGEBRL
O=C([O-])COc1ccc(/C=C2\SC(=Nc3ccc(Cl)c(C(=O)[O-])c3)NC2=O)cc1	ZINC000408991881	556911695	/nfs/dbraw/zinc/91/16/95/556911695.db2.gz	RIUMMLFNRJKNKP-CHHVJCJISA-N	-2	0	432.841	3.393	40	30		IGEBRL
N#Cc1ccc(-c2ccc(/C=C3\C(=O)[N-]C(=S)N(c4ccc(C(=O)[O-])cc4)C3=O)o2)cc1	ZINC000409188831	569287037	/nfs/dbraw/zinc/28/70/37/569287037.db2.gz	AYNLDRVSDIORJP-WOJGMQOQSA-N	-2	0	443.440	3.348	40	30		IGEBRL
C=CCOc1ccc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(C(=O)[O-])cc3)C2=O)cc1OCC	ZINC000408935917	556895662	/nfs/dbraw/zinc/89/56/62/556895662.db2.gz	IWNRAKQEHZKRDV-SFQUDFHCSA-N	-2	0	436.420	3.015	40	30		IGEBRL
C/C=C(\C)[C@@H]1C=C[C@H]2C[C@H](C)C[C@H](C)[C@@H]2[C@@H]1C(=O)C1=C([O-])[C@H](C[C@](C)(O)C(=O)[O-])NC1=O	ZINC000013369167	518484133	/nfs/dbraw/zinc/48/41/33/518484133.db2.gz	ZLIYAXUPOBJNFP-IAJUCZBISA-N	-2	0	445.556	3.159	40	30	biogenic,in-vitro	IGEBRL
O=C([O-])CCN1C2=C(C(=O)CCC2)C(c2ccc(OCC(=O)[O-])cc2)C2=C1CCCC2=O	ZINC000409074466	556943259	/nfs/dbraw/zinc/94/32/59/556943259.db2.gz	ZQSZLDANUNQSFV-UHFFFAOYSA-N	-2	0	439.464	3.038	40	30		IGEBRL
COc1cc([N+](=O)[O-])cc(/C=C2/S/C(=N\c3cccc(C(=O)[O-])c3)N(C)C2=O)c1[O-]	ZINC000035657104	556227181	/nfs/dbraw/zinc/22/71/81/556227181.db2.gz	DUYFWDMJTZLIDY-KYOLTIPMSA-N	-2	0	429.410	3.241	40	30		IGEBRL
Cc1ccc(-c2c(C#N)c([S-])n([N-]S(=O)(=O)c3ccc(C)cc3)c(=O)c2C#N)cc1	ZINC000102956679	568890900	/nfs/dbraw/zinc/89/09/00/568890900.db2.gz	GWQZGYKFYREBON-UHFFFAOYSA-N	-2	0	436.518	3.097	40	30		IGEBRL
C=CCc1cc(/C=C2\C(=O)[N-]C(=O)N(c3cc(C)cc(C)c3)C2=O)ccc1OCC(=O)[O-]	ZINC000408786205	556856160	/nfs/dbraw/zinc/85/61/60/556856160.db2.gz	GYYTUIDNRPOSSW-XDHOZWIPSA-N	-2	0	434.448	3.162	40	30		IGEBRL
C=CCn1cc(/C=C2\C(=O)[N-]C(=S)N(c3ccc(C(=O)[O-])cc3)C2=O)c2ccccc21	ZINC000409191773	556992021	/nfs/dbraw/zinc/99/20/21/556992021.db2.gz	MZIZRTXSGSQIKB-LDADJPATSA-N	-2	0	431.473	3.357	40	30		IGEBRL
O=C([O-])c1ccc(/C=N/N2C(=O)CN(Cc3ccccc3)[C@H]2c2ccc(C(=O)[O-])cc2)cc1	ZINC000059435449	557823945	/nfs/dbraw/zinc/82/39/45/557823945.db2.gz	CECPWYHEOFTFHZ-SIBVSACJSA-N	-2	0	443.459	3.460	40	30		IGEBRL
COc1cc([N+](=O)[O-])cc(/C=C2/S/C(=N\c3ccc(C(=O)[O-])cc3)N(C)C2=O)c1[O-]	ZINC000035657268	556216465	/nfs/dbraw/zinc/21/64/65/556216465.db2.gz	MPHNNLYRQQHACS-KYOLTIPMSA-N	-2	0	429.410	3.241	40	30		IGEBRL
O=C([O-])c1cc(NC=C2C(=O)[N-]C(=S)N(c3ccc(Cl)cc3)C2=O)ccc1Cl	ZINC000408742020	556215597	/nfs/dbraw/zinc/21/55/97/556215597.db2.gz	OVDKAYOPUSXUCU-RTYWOJFRSA-N	-2	0	436.276	3.458	40	30		IGEBRL
C#CCOc1ccc2ccccc2c1/C=C1\C(=O)[N-]C(=O)N(c2ccc(C(=O)[O-])cc2)C1=O	ZINC000408936714	556895887	/nfs/dbraw/zinc/89/58/87/556895887.db2.gz	HHACBXFRQXDZLX-XSFVSMFZSA-N	-2	0	440.411	3.216	40	30		IGEBRL
C/C=C(\C)[C@@H]1C=C[C@@H]2C[C@H](C)C[C@H](C)[C@@H]2[C@@H]1C(=O)C1=C([O-])[C@H](C[C@](C)(O)C(=O)[O-])NC1=O	ZINC000013369163	518484273	/nfs/dbraw/zinc/48/42/73/518484273.db2.gz	ZLIYAXUPOBJNFP-VANQAGLGSA-N	-2	0	445.556	3.159	40	30	biogenic,in-vitro	IGEBRL
O=C([O-])c1cc(NC=C2C(=O)[N-]C(=S)N(c3ccc(Cl)cc3)C2=O)ccc1Cl	ZINC000408742014	556215673	/nfs/dbraw/zinc/21/56/73/556215673.db2.gz	OVDKAYOPUSXUCU-OOMAIKSQSA-N	-2	0	436.276	3.458	40	30		IGEBRL
N#Cc1c([S-])n([N-]S(=O)(=O)c2ccccc2)c(=O)c(C#N)c1-c1ccc(Cl)cc1	ZINC000102982344	568891209	/nfs/dbraw/zinc/89/12/09/568891209.db2.gz	TXLWGCKNUAZOLH-UHFFFAOYSA-N	-2	0	442.909	3.133	40	30		IGEBRL
C/C=C(\C)[C@H]1C=C[C@@H]2C[C@H](C)C[C@H](C)[C@@H]2[C@@H]1C(=O)C1=C([O-])[C@H](C[C@](C)(O)C(=O)[O-])NC1=O	ZINC000013369165	518484524	/nfs/dbraw/zinc/48/45/24/518484524.db2.gz	ZLIYAXUPOBJNFP-IYBHSADISA-N	-2	0	445.556	3.159	40	30	biogenic,in-vitro	IGEBRL
C=CCc1cc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(C)c(C)c3)C2=O)ccc1OCC(=O)[O-]	ZINC000408857230	556871211	/nfs/dbraw/zinc/87/12/11/556871211.db2.gz	SXILAIVTBMYERH-XDHOZWIPSA-N	-2	0	434.448	3.162	40	30		IGEBRL
CCOc1ccc(C(=O)[O-])cc1C1C2=C(CCCC2=O)N(CC(=O)[O-])C2=C1C(=O)CCC2	ZINC000409210327	557004839	/nfs/dbraw/zinc/00/48/39/557004839.db2.gz	JKXZSYUQCVVWEO-UHFFFAOYSA-N	-2	0	439.464	3.282	40	30		IGEBRL
CC(C)(C)OC(=O)N=c1[n-]c(C(=NOC(C)(C)C(=O)OC(C)(C)C)C(=O)[O-])cs1	ZINC000085210480	518843672	/nfs/dbraw/zinc/84/36/72/518843672.db2.gz	ANFLTTZTVMOFFU-SRZZPIQSSA-N	-2	0	429.495	3.416	40	30		IGEBRL
C=CCc1cc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(Cl)cc3)C2=O)ccc1OCC(=O)[O-]	ZINC000408778874	556853761	/nfs/dbraw/zinc/85/37/61/556853761.db2.gz	YXIMFLCZYHNATE-GZTJUZNOSA-N	-2	0	440.839	3.198	40	30		IGEBRL
C/C=C(\C)[C@@H]1C=C[C@@H]2C[C@H](C)C[C@H](C)[C@@H]2[C@@H]1C(=O)C1=C([O-])[C@@H](C[C@](C)(O)C(=O)[O-])NC1=O	ZINC000253389727	560039321	/nfs/dbraw/zinc/03/93/21/560039321.db2.gz	ZLIYAXUPOBJNFP-XFWHUCCLSA-N	-2	0	445.556	3.159	40	30	biogenic,in-vitro	IGEBRL
CCOc1cc(C=C2SC(=N)C(c3nnc(CC)s3)=C2[O-])ccc1OCC(=O)[O-]	ZINC000108975480	569262552	/nfs/dbraw/zinc/26/25/52/569262552.db2.gz	JIEXLLWDFVHKJI-FWRCYWPBSA-N	-2	0	433.511	3.380	40	30		IGEBRL
C/C=C(\C)[C@H]1C=C[C@H]2C[C@H](C)C[C@H](C)[C@@H]2[C@@H]1C(=O)C1=C([O-])[C@H](C[C@](C)(O)C(=O)[O-])NC1=O	ZINC000013369169	518484196	/nfs/dbraw/zinc/48/41/96/518484196.db2.gz	ZLIYAXUPOBJNFP-FOAOWSFDSA-N	-2	0	445.556	3.159	40	30	biogenic,in-vitro	IGEBRL
C/C=C(\C)[C@@H]1C=C[C@@H]2C[C@H](C)C[C@H](C)[C@@H]2[C@@H]1C(=O)C1=C([O-])[C@@H](C[C@@](C)(O)C(=O)[O-])NC1=O	ZINC000253389725	560039326	/nfs/dbraw/zinc/03/93/26/560039326.db2.gz	ZLIYAXUPOBJNFP-SHOCLYOUSA-N	-2	0	445.556	3.159	40	30	biogenic,in-vitro	IGEBRL
N#Cc1ccccc1-c1ccc(/C=C2\C(=O)[N-]C(=S)N(c3ccc(C(=O)[O-])cc3)C2=O)o1	ZINC000409188930	569287070	/nfs/dbraw/zinc/28/70/70/569287070.db2.gz	KSYIFHDKRVVJQH-WOJGMQOQSA-N	-2	0	443.440	3.348	40	30		IGEBRL
C=CCOc1ccc(Cl)cc1/C=C1\C(=O)[N-]C(=O)N(c2ccc(C(=O)[O-])cc2)C1=O	ZINC000408934428	556895182	/nfs/dbraw/zinc/89/51/82/556895182.db2.gz	APCVNXASYFUBTQ-LFIBNONCSA-N	-2	0	426.812	3.269	40	30		IGEBRL
C/C=C(\C)[C@@H]1C=C[C@@H]2C[C@H](C)C[C@H](C)[C@@H]2[C@@H]1C(=O)C1=C([O-])[C@H](C[C@@](C)(O)C(=O)[O-])NC1=O	ZINC000253389726	560039316	/nfs/dbraw/zinc/03/93/16/560039316.db2.gz	ZLIYAXUPOBJNFP-XFLRRHKPSA-N	-2	0	445.556	3.159	40	30	biogenic,in-vitro	IGEBRL
C=CCOc1ccc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(C(=O)[O-])cc3)C2=O)cc1Cl	ZINC000408946241	556897601	/nfs/dbraw/zinc/89/76/01/556897601.db2.gz	YQHAAVXNQAUNCP-XNTDXEJSSA-N	-2	0	426.812	3.269	40	30		IGEBRL