smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
COc1cccc(CN2CC[C@H](NS(C)(=O)=O)C2)c1O	ZINC000093531282	193264891	/nfs/dbraw/zinc/26/48/91/193264891.db2.gz	OHIQSXUVRFRJDY-NSHDSACASA-N	0	1	300.380	0.524	10	10		DCCEMN
COc1cc(O)c(CN2CCN3CCOC[C@H]3C2)cc1OC	ZINC000368283742	239155642	/nfs/dbraw/zinc/15/56/42/239155642.db2.gz	KSOMAACJSYCSMP-CYBMUJFWSA-N	0	1	308.378	0.926	10	10		DCCEMN
COc1ccc(N2CCN(C(=O)Cc3nn[nH]n3)CC2)cc1	ZINC000408504547	534008383	/nfs/dbraw/zinc/00/83/83/534008383.db2.gz	YOAFBBDIXBBPRJ-UHFFFAOYSA-N	0	1	302.338	0.100	10	10		DCCEMN
CS(=O)(=O)N[C@@H]1CC[N@H+](Cc2ccc(F)c(F)c2[O-])C1	ZINC000703484345	667092367	/nfs/dbraw/zinc/09/23/67/667092367.db2.gz	XONGCCONFPRPCE-SECBINFHSA-N	0	1	306.334	0.794	10	10		DCCEMN
CS(=O)(=O)N[C@@H]1CC[N@@H+](Cc2ccc(F)c(F)c2[O-])C1	ZINC000703484345	667092370	/nfs/dbraw/zinc/09/23/70/667092370.db2.gz	XONGCCONFPRPCE-SECBINFHSA-N	0	1	306.334	0.794	10	10		DCCEMN
C[C@@H](NC(=O)C(O)=C1SC(=S)NC1=O)c1ccccc1	ZINC000198720511	395833612	/nfs/dbraw/zinc/83/36/12/395833612.db2.gz	GSQHZOIFZZDYIS-XCBNKYQSSA-N	0	1	308.384	0.949	10	10		DCCEMN
COc1cc(CN2CC[C@@H](NS(C)(=O)=O)C2)c(O)cc1C	ZINC000160211180	657515518	/nfs/dbraw/zinc/51/55/18/657515518.db2.gz	BQBYTRGIKZMWIC-GFCCVEGCSA-N	0	1	314.407	0.833	10	10		DCCEMN
CS(=O)(=O)N[C@H]1CCN(Cc2cc(F)cc(F)c2O)C1	ZINC000708386424	939420111	/nfs/dbraw/zinc/42/01/11/939420111.db2.gz	VAPTTXXQDRLVHN-JTQLQIEISA-N	0	1	306.334	0.794	10	10		DCCEMN
CCOc1ccc(O)c(CN2CC[C@@H](NS(C)(=O)=O)C2)c1	ZINC000093531409	193264885	/nfs/dbraw/zinc/26/48/85/193264885.db2.gz	YHERTQZBVOBDJJ-GFCCVEGCSA-N	0	1	314.407	0.914	10	10		DCCEMN
COc1ccc(O)c(CN2CC[C@H](NS(C)(=O)=O)C2)c1	ZINC000180333802	524744192	/nfs/dbraw/zinc/74/41/92/524744192.db2.gz	ZPILZHXBBNEBMM-NSHDSACASA-N	0	1	300.380	0.524	10	10		DCCEMN
CN(Cc1ccccc1O)S(=O)(=O)C[C@@H]1CNCCO1	ZINC000722274028	660525999	/nfs/dbraw/zinc/52/59/99/660525999.db2.gz	VCURKMLIPOZEFE-LBPRGKRZSA-N	0	1	300.380	0.142	10	10		DCCEMN
COc1cc(CN2CC[C@H](NS(C)(=O)=O)C2)c(O)cc1C	ZINC000160211038	657514976	/nfs/dbraw/zinc/51/49/76/657514976.db2.gz	BQBYTRGIKZMWIC-LBPRGKRZSA-N	0	1	314.407	0.833	10	10		DCCEMN
COc1cc(C)cc(CN2CC[C@H](NS(C)(=O)=O)C2)c1O	ZINC000164340137	664372935	/nfs/dbraw/zinc/37/29/35/664372935.db2.gz	RBUDMEMGTYTDHJ-LBPRGKRZSA-N	0	1	314.407	0.833	10	10		DCCEMN
C[N@@H+](Cc1cccc(F)c1[O-])[C@H]1CCN(S(C)(=O)=O)C1	ZINC000292718596	415848473	/nfs/dbraw/zinc/84/84/73/415848473.db2.gz	DYDIATYPBBXYFH-NSHDSACASA-N	0	1	302.371	0.997	10	10		DCCEMN
COc1ccc(O)c(CN2CC[C@@H](NS(C)(=O)=O)C2)c1	ZINC000180333823	524746170	/nfs/dbraw/zinc/74/61/70/524746170.db2.gz	ZPILZHXBBNEBMM-LLVKDONJSA-N	0	1	300.380	0.524	10	10		DCCEMN
CCOc1ccc(O)c(CN2CC[C@H](NS(C)(=O)=O)C2)c1	ZINC000093531408	193265645	/nfs/dbraw/zinc/26/56/45/193265645.db2.gz	YHERTQZBVOBDJJ-LBPRGKRZSA-N	0	1	314.407	0.914	10	10		DCCEMN
COc1cccc(CN2CC[C@@H](NS(C)(=O)=O)C2)c1O	ZINC000093531283	193265220	/nfs/dbraw/zinc/26/52/20/193265220.db2.gz	OHIQSXUVRFRJDY-LLVKDONJSA-N	0	1	300.380	0.524	10	10		DCCEMN
CS(=O)(=O)N[C@H]1CC[N@H+](Cc2ccc(F)c(F)c2[O-])C1	ZINC000703484346	667092023	/nfs/dbraw/zinc/09/20/23/667092023.db2.gz	XONGCCONFPRPCE-VIFPVBQESA-N	0	1	306.334	0.794	10	10		DCCEMN
CS(=O)(=O)N[C@H]1CC[N@@H+](Cc2ccc(F)c(F)c2[O-])C1	ZINC000703484346	667092025	/nfs/dbraw/zinc/09/20/25/667092025.db2.gz	XONGCCONFPRPCE-VIFPVBQESA-N	0	1	306.334	0.794	10	10		DCCEMN
CN(C)c1ccc(CN(C)C(=O)CN2C[C@H](O)C[C@@H]2CO)cc1	ZINC000179184079	396223753	/nfs/dbraw/zinc/22/37/53/396223753.db2.gz	KIGYHLAVMYKYKO-HZPDHXFCSA-N	0	1	321.421	0.139	10	10		DCCEMN
CCOc1cccc(CN2CC[C@H](NS(C)(=O)=O)C2)c1O	ZINC000093531045	193265478	/nfs/dbraw/zinc/26/54/78/193265478.db2.gz	DAQJZIJRFLLMDN-LBPRGKRZSA-N	0	1	314.407	0.914	10	10		DCCEMN
CCOc1cccc(CN2CC[C@@H](NS(C)(=O)=O)C2)c1O	ZINC000093531046	193265650	/nfs/dbraw/zinc/26/56/50/193265650.db2.gz	DAQJZIJRFLLMDN-GFCCVEGCSA-N	0	1	314.407	0.914	10	10		DCCEMN
COc1ccc(N2CCN(C(=O)CN(C)[C@@H](C)CO)CC2)cc1	ZINC000118955914	395865729	/nfs/dbraw/zinc/86/57/29/395865729.db2.gz	CDVCRIRNIMTJNS-AWEZNQCLSA-N	0	1	321.421	0.656	10	10		DCCEMN
CN(C)c1ccc(CN(C)C(=O)CN2C[C@@H](O)C[C@@H]2CO)cc1	ZINC000179184090	396223771	/nfs/dbraw/zinc/22/37/71/396223771.db2.gz	KIGYHLAVMYKYKO-CVEARBPZSA-N	0	1	321.421	0.139	10	10		DCCEMN
COc1cc(C)cc(CN2CC[C@@H](NS(C)(=O)=O)C2)c1O	ZINC000164340278	664372760	/nfs/dbraw/zinc/37/27/60/664372760.db2.gz	RBUDMEMGTYTDHJ-GFCCVEGCSA-N	0	1	314.407	0.833	10	10		DCCEMN
COc1ccc(N2CCCN([C@H]3CC(=O)N(C)C3=O)CC2)cc1	ZINC000128786948	415901297	/nfs/dbraw/zinc/90/12/97/415901297.db2.gz	UNWVJVWAFLAHGS-HNNXBMFYSA-N	0	1	317.389	0.965	10	10		DCCEMN
CN(Cc1ccccc1O)S(=O)(=O)C[C@H]1CNCCO1	ZINC000722274026	660526028	/nfs/dbraw/zinc/52/60/28/660526028.db2.gz	VCURKMLIPOZEFE-GFCCVEGCSA-N	0	1	300.380	0.142	10	10		DCCEMN
CC(=O)c1cc(F)cc(CN2CCN3C[C@H](O)C[C@H]3C2)c1O	ZINC000405284493	774157211	/nfs/dbraw/zinc/15/72/11/774157211.db2.gz	VIZMOPJJQIZRIZ-UONOGXRCSA-N	0	1	308.353	0.985	10	10		DCCEMN
O=C(CN1CCN(Cc2ccccc2O)CC1)N1CCOCC1	ZINC000179553837	396227742	/nfs/dbraw/zinc/22/77/42/396227742.db2.gz	YMTYSUHWWWXBOP-UHFFFAOYSA-N	0	1	319.405	0.369	10	10		DCCEMN
C[C@H](C(=O)N(C)CC(=O)NC1CC1)N(C)Cc1ccccc1O	ZINC000109773712	670969867	/nfs/dbraw/zinc/96/98/67/670969867.db2.gz	TZCCKPVPKJRWQH-GFCCVEGCSA-N	0	1	319.405	0.950	10	10		DCCEMN
COc1c([O-])c(C[N@H+]2CCN3CCOC[C@@H]3C2)ccc1[N+](=O)[O-]	ZINC000375717083	533442037	/nfs/dbraw/zinc/44/20/37/533442037.db2.gz	FFIXNUICTNDISN-LBPRGKRZSA-N	0	1	323.349	0.825	10	10		DCCEMN
COc1c(O)c(CN2CCN3CCOC[C@@H]3C2)ccc1[N+](=O)[O-]	ZINC000375717083	533442044	/nfs/dbraw/zinc/44/20/44/533442044.db2.gz	FFIXNUICTNDISN-LBPRGKRZSA-N	0	1	323.349	0.825	10	10		DCCEMN
COc1c([O-])c(C[N@H+]2CCN3CCOC[C@H]3C2)ccc1[N+](=O)[O-]	ZINC000375717077	533442627	/nfs/dbraw/zinc/44/26/27/533442627.db2.gz	FFIXNUICTNDISN-GFCCVEGCSA-N	0	1	323.349	0.825	10	10		DCCEMN
COc1c(O)c(CN2CCN3CCOC[C@H]3C2)ccc1[N+](=O)[O-]	ZINC000375717077	533442630	/nfs/dbraw/zinc/44/26/30/533442630.db2.gz	FFIXNUICTNDISN-GFCCVEGCSA-N	0	1	323.349	0.825	10	10		DCCEMN
C[C@@H](C(=O)N(C)CC(=O)NC1CC1)N(C)Cc1ccccc1O	ZINC000109773710	670970067	/nfs/dbraw/zinc/97/00/67/670970067.db2.gz	TZCCKPVPKJRWQH-LBPRGKRZSA-N	0	1	319.405	0.950	10	10		DCCEMN
CS(=O)(=O)N[C@@H]1CCN(Cc2cc(F)cc(F)c2O)C1	ZINC000708386431	939420300	/nfs/dbraw/zinc/42/03/00/939420300.db2.gz	VAPTTXXQDRLVHN-SNVBAGLBSA-N	0	1	306.334	0.794	10	10		DCCEMN
C[C@@H]1CN(C(=O)c2cc(NS(C)(=O)=O)ccc2O)CCN1	ZINC000262820431	396184756	/nfs/dbraw/zinc/18/47/56/396184756.db2.gz	WTQHBJGVPBJVDY-SECBINFHSA-N	0	1	313.379	0.198	10	10		DCCEMN
C[N@@H+](Cc1cccc(F)c1[O-])[C@@H]1CCN(S(C)(=O)=O)C1	ZINC000292718592	415849856	/nfs/dbraw/zinc/84/98/56/415849856.db2.gz	DYDIATYPBBXYFH-LLVKDONJSA-N	0	1	302.371	0.997	10	10		DCCEMN
C[C@H](NC(=O)C(O)=C1SC(=S)NC1=O)c1ccccc1	ZINC000198720502	395833523	/nfs/dbraw/zinc/83/35/23/395833523.db2.gz	GSQHZOIFZZDYIS-XVKPBYJWSA-N	0	1	308.384	0.949	10	10		DCCEMN
C[C@H](NC(=O)C(O)=C1SC(=S)NC1=O)c1ccccc1	ZINC000198720474	395833588	/nfs/dbraw/zinc/83/35/88/395833588.db2.gz	GSQHZOIFZZDYIS-OIBJUYFYSA-N	0	1	308.384	0.949	10	10		DCCEMN
C[C@@H](NC(=O)C(O)=C1SC(=S)NC1=O)c1ccccc1	ZINC000198720491	395833691	/nfs/dbraw/zinc/83/36/91/395833691.db2.gz	GSQHZOIFZZDYIS-GMSGAONNSA-N	0	1	308.384	0.949	10	10		DCCEMN
COc1ccc(N2CCCN([C@@H]3CC(=O)N(C)C3=O)CC2)cc1	ZINC000128787159	415901802	/nfs/dbraw/zinc/90/18/02/415901802.db2.gz	UNWVJVWAFLAHGS-OAHLLOKOSA-N	0	1	317.389	0.965	10	10		DCCEMN