smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
[O-]/N=C/C(Cl)=C/c1ccccc1	159915	342929726	/nfs/dbraw/zinc/92/97/26/342929726.db2.gz	PJQVZKMPNJAPOM-STGKXFFCSA-N	-1	3	181.622	2.726	40	30		AFEBHM
Cc1c(C)c(C)c2c(c1C)C/C2=N/[O-]	17014899	343045609	/nfs/dbraw/zinc/04/56/09/343045609.db2.gz	NWACZYDHOBNPSN-QBFSEMIESA-N	-1	3	189.258	2.655	40	30		AFEBHM
C/C(=N\CC1CC1)c1ccccc1[O-]	5177812	166054276	/nfs/dbraw/zinc/05/42/76/166054276.db2.gz	UDOJKMLYRLAUPE-UKTHLTGXSA-N	-1	3	189.258	2.611	40	30		AFEBHM
C/N=C\c1c([O-])ccc2ccccc12	12495130	166071363	/nfs/dbraw/zinc/07/13/63/166071363.db2.gz	YLXTWYXVORBYHH-JYRVWZFOSA-N	-1	3	185.226	2.594	40	30		AFEBHM
C/N=C/c1c([O-])ccc2ccccc12	100361177	166073076	/nfs/dbraw/zinc/07/30/76/166073076.db2.gz	YLXTWYXVORBYHH-MDWZMJQESA-N	-1	3	185.226	2.594	40	30		AFEBHM
C=CCc1ccc2cccnc2c1[O-]	5260692	166208094	/nfs/dbraw/zinc/20/80/94/166208094.db2.gz	QDPZZFJBSANDES-UHFFFAOYSA-N	-1	3	185.226	2.669	40	30		AFEBHM
CC(C)(C)/C(=N\[O-])c1ccccc1	104074386	166342897	/nfs/dbraw/zinc/34/28/97/166342897.db2.gz	JYIYPKOJFKMEKS-BENRWUELSA-N	-1	3	177.247	2.911	40	30		AFEBHM
CC(C)(C)/C(=N/[O-])c1ccccc1	17379586	166343920	/nfs/dbraw/zinc/34/39/20/166343920.db2.gz	JYIYPKOJFKMEKS-ZRDIBKRKSA-N	-1	3	177.247	2.911	40	30		AFEBHM
CC(C)(C)c1ccc(C#N)c([O-])c1	85223565	166383142	/nfs/dbraw/zinc/38/31/42/166383142.db2.gz	QTLNIYPZXDQTKS-UHFFFAOYSA-N	-1	3	175.231	2.561	40	30		AFEBHM
CC(C)(C)c1ccc([O-])c(C#N)c1	71452789	166383164	/nfs/dbraw/zinc/38/31/64/166383164.db2.gz	RGRPVGNAQOHYFX-UHFFFAOYSA-N	-1	3	175.231	2.561	40	30		AFEBHM
[O-]/N=C/c1cc(Cl)cc(Cl)c1	111622	169314107	/nfs/dbraw/zinc/31/41/07/169314107.db2.gz	AVZFLLLFEIZFGB-ONNFQVAWSA-N	-1	3	190.029	2.802	40	30	in-vitro	AFEBHM
[O-]/N=C1/CCc2c1ccc1ccccc21	104262687	169314402	/nfs/dbraw/zinc/31/44/02/169314402.db2.gz	KFJADDAPVIBYDU-YPKPFQOOSA-N	-1	3	197.237	2.964	40	30		AFEBHM
[O-]/N=C1/CCCCc2ccccc21	13152232	169314444	/nfs/dbraw/zinc/31/44/44/169314444.db2.gz	ADICYZCHPFSRFC-QXMHVHEDSA-N	-1	3	175.231	2.591	40	30		AFEBHM
[O-]/N=C/c1cccc2ccccc12	4705956	169314577	/nfs/dbraw/zinc/31/45/77/169314577.db2.gz	FCTGROAUXINHMH-XYOKQWHBSA-N	-1	3	171.199	2.648	40	30		AFEBHM
[O-]/N=C1\CCc2c1ccc1ccccc21	17836108	169314960	/nfs/dbraw/zinc/31/49/60/169314960.db2.gz	KFJADDAPVIBYDU-BUHFOSPRSA-N	-1	3	197.237	2.964	40	30		AFEBHM
[O-]/N=C\c1cccc2ccccc12	100468421	169315127	/nfs/dbraw/zinc/31/51/27/169315127.db2.gz	FCTGROAUXINHMH-WQLSENKSSA-N	-1	3	171.199	2.648	40	30		AFEBHM
[O-]/N=C\c1ccc(-c2ccccc2)o1	100498938	169315302	/nfs/dbraw/zinc/31/53/02/169315302.db2.gz	GLCZLSZSLPOQPJ-WQLSENKSSA-N	-1	3	187.198	2.755	40	30		AFEBHM
[O-]/N=C\c1cc(Cl)cc(Cl)c1	100468257	169315565	/nfs/dbraw/zinc/31/55/65/169315565.db2.gz	AVZFLLLFEIZFGB-WMZJFQQLSA-N	-1	3	190.029	2.802	40	30		AFEBHM
O=C1CCC([O-])=C1C1CCCCC1	100040577	169369509	/nfs/dbraw/zinc/36/95/09/169369509.db2.gz	JBLWIYNUTXUXIZ-UHFFFAOYSA-N	-1	3	180.247	2.742	40	30		AFEBHM
[O-]N=Cc1ccc2ccccc2c1	252370141	169441727	/nfs/dbraw/zinc/44/17/27/169441727.db2.gz	VJSUSMMBIMGSHW-UHFFFAOYSA-N	-1	3	171.199	2.648	40	30		AFEBHM
N#CC(=S)[N-]c1cccc(Cl)c1	6511609	171020437	/nfs/dbraw/zinc/02/04/37/171020437.db2.gz	QUILNKKTILOYNC-UHFFFAOYSA-N	-1	3	196.662	2.603	40	30		AFEBHM
N#CC=C([O-])c1cc(F)ccc1Cl	16159897	171030288	/nfs/dbraw/zinc/03/02/88/171030288.db2.gz	JOERVLKBXVTRHK-UHFFFAOYSA-N	-1	3	197.596	2.575	40	30	in-vitro	AFEBHM
N#CC=C([O-])c1ccc(F)cc1Cl	16159896	171030496	/nfs/dbraw/zinc/03/04/96/171030496.db2.gz	MIOTWPYHVPCPKT-UHFFFAOYSA-N	-1	3	197.596	2.575	40	30		AFEBHM
O=C1C=Cc2ccc([O-])c3cccc1c23	16431487	171030621	/nfs/dbraw/zinc/03/06/21/171030621.db2.gz	RTFXINFACWRPDI-UHFFFAOYSA-N	-1	3	196.205	2.755	40	30		AFEBHM
O=C1C=Cc2cccc3ccc([O-])c1c23	1670914	171207621	/nfs/dbraw/zinc/20/76/21/171207621.db2.gz	HOVGVQXNLIMLNN-UHFFFAOYSA-N	-1	3	196.205	2.755	40	30		AFEBHM
Cc1ccc2ccc(C#N)cc2c1[O-]	1716649	342961752	/nfs/dbraw/zinc/96/17/52/342961752.db2.gz	FHIDSPSABMJTHY-UHFFFAOYSA-N	-1	3	183.210	2.726	40	30		AFEBHM
CCC/C(=N\[O-])c1ccc(C)cc1O	16611446	343044136	/nfs/dbraw/zinc/04/41/36/343044136.db2.gz	LICXKQAKVVQFLB-ZRDIBKRKSA-N	-1	3	193.246	2.679	40	30		AFEBHM
CCCC/N=C/c1ccccc1[O-]	16929739	343044620	/nfs/dbraw/zinc/04/46/20/343044620.db2.gz	GLBOKVQFOAWGML-FMIVXFBMSA-N	-1	3	177.247	2.611	40	30		AFEBHM
Cc1c(C)c(C)c2c(c1C)C/C2=N\[O-]	104073442	343728505	/nfs/dbraw/zinc/72/85/05/343728505.db2.gz	NWACZYDHOBNPSN-ACCUITESSA-N	-1	3	189.258	2.655	40	30		AFEBHM
CCC/N=C(\C)c1ccccc1[O-]	104169965	343729623	/nfs/dbraw/zinc/72/96/23/343729623.db2.gz	YVFXJXHNKBAXQW-FMIVXFBMSA-N	-1	3	177.247	2.611	40	30		AFEBHM
CCOc1ccc(/C=N/[O-])cc1Cl	140677675	344000949	/nfs/dbraw/zinc/00/09/49/344000949.db2.gz	RMBWZHVQEJRCLS-IZZDOVSWSA-N	-1	3	199.637	2.547	40	30		AFEBHM
C=C(C)c1ccc(C)c([O-])c1C#N	230508419	344637211	/nfs/dbraw/zinc/63/72/11/344637211.db2.gz	RPOHYVPZGACNDF-UHFFFAOYSA-N	-1	3	173.215	2.605	40	30		AFEBHM
[O-]c1ccc(/C=N/c2cccnc2)cc1	431853	351280271	/nfs/dbraw/zinc/28/02/71/351280271.db2.gz	HUTAHNQWKMSIDM-RIYZIHGNSA-N	-1	3	198.225	2.538	40	30		AFEBHM
CC(C)/C(=N/[O-])c1ccccc1	12341215	351363647	/nfs/dbraw/zinc/36/36/47/351363647.db2.gz	XGGRPWHGTGIDPM-KHPPLWFESA-N	-1	3	163.220	2.521	40	30		AFEBHM
[O-]c1ccc(/N=C\c2ccccn2)cc1	12495627	351366470	/nfs/dbraw/zinc/36/64/70/351366470.db2.gz	PSDWBAGYSGABTO-ZROIWOOFSA-N	-1	3	198.225	2.538	40	30		AFEBHM
[O-]c1ccccc1/C=N/c1cccnc1	16932165	351379722	/nfs/dbraw/zinc/37/97/22/351379722.db2.gz	RJMOGSGZQSAJDH-RIYZIHGNSA-N	-1	3	198.225	2.538	40	30		AFEBHM
[O-]c1ccccc1/C=N\c1ccccn1	96298826	351679574	/nfs/dbraw/zinc/67/95/74/351679574.db2.gz	DYOIUODXXXAPDU-ZROIWOOFSA-N	-1	3	198.225	2.538	40	30		AFEBHM
[O-]c1ccc(/N=C/c2ccco2)cc1	100056988	351688763	/nfs/dbraw/zinc/68/87/63/351688763.db2.gz	OQKBHMCXTJSDLH-XYOKQWHBSA-N	-1	3	187.198	2.736	40	30		AFEBHM
[O-]c1ccccc1/C=N\c1cccnc1	101538723	351705347	/nfs/dbraw/zinc/70/53/47/351705347.db2.gz	RJMOGSGZQSAJDH-ZSOIEALJSA-N	-1	3	198.225	2.538	40	30		AFEBHM
CCOc1ccc(/C=N\[O-])cc1Cl	107731502	351720085	/nfs/dbraw/zinc/72/00/85/351720085.db2.gz	RMBWZHVQEJRCLS-WDZFZDKYSA-N	-1	3	199.637	2.547	40	30		AFEBHM
CC(=O)c1cc(N=[N+]=[N-])ccc1[O-]	225782385	351799733	/nfs/dbraw/zinc/79/97/33/351799733.db2.gz	KAGPMGRBQNDVOO-UHFFFAOYSA-N	-1	3	177.163	2.537	40	30		AFEBHM
CC(=N[O-])c1ccc(Cl)cc1	252402136	351837927	/nfs/dbraw/zinc/83/79/27/351837927.db2.gz	KAXTWDXRCMICEQ-UHFFFAOYSA-N	-1	3	169.611	2.538	40	30		AFEBHM
C/C(=N\[O-])c1cc(Cl)c(C)cc1O	306803438	1224273180	/nfs/dbraw/zinc/27/31/80/1224273180.db2.gz	VUOCMVOURMNIFD-IZZDOVSWSA-N	-1	3	199.637	2.552	40	30		AFEBHM
C/C(=N\O)c1cc(Cl)c(C)cc1[O-]	306803438	1224273182	/nfs/dbraw/zinc/27/31/82/1224273182.db2.gz	VUOCMVOURMNIFD-IZZDOVSWSA-N	-1	3	199.637	2.552	40	30		AFEBHM