smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
C(C#CCCCCCCCCC[n+]1ccccc1)#CCCCCCCCCC[n+]1ccccc1	ZINC000012473336	518380077	/nfs/dbraw/zinc/38/00/77/518380077.db2.gz	GHTYFUBURBRYOK-UHFFFAOYSA-N	2	0	458.734	7.210	50	30		JKEARP
[NH2+]=C(Nc1ccc(OCCCCCOc2ccc(NC(=[NH2+])c3ccccc3)cc2)cc1)c1ccccc1	ZINC000036411597	563129951	/nfs/dbraw/zinc/12/99/51/563129951.db2.gz	PETGITKEGWIZEL-UHFFFAOYSA-N	2	0	492.623	6.789	50	30		JKEARP
CC[N+](C)(CC)CC(=O)Nc1c(C)cc(-c2cc(C)c(NC(=O)C[N+](C)(CC)CC)c(C)c2)cc1C	ZINC000670422173	717187836	/nfs/dbraw/zinc/18/78/36/717187836.db2.gz	IUDMVOHJCNSMKX-UHFFFAOYSA-P	2	0	496.740	5.437	50	30		JKEARP
O=C(C[n+]1ccc(-c2cc[n+](CC(=O)c3ccc(Cl)cc3)cc2)cc1)c1ccc(Cl)cc1	ZINC000016400759	556138058	/nfs/dbraw/zinc/13/80/58/556138058.db2.gz	KXIJSKPMQMMDIG-UHFFFAOYSA-N	2	0	463.364	5.001	50	30		JKEARP
Cc1c(C)c2c(C)c(C)c1C[C@@H]([S+](C)C)c1cccc(c1)-c1cccc(c1)[C@H]([S+](C)C)C2	ZINC000025694181	556230497	/nfs/dbraw/zinc/23/04/97/556230497.db2.gz	FNWSSHGJMJSJMU-LOYHVIPDSA-N	2	0	462.768	7.224	50	30		JKEARP
Cc1c(C)c2c(C)c(C)c1C[S@+](C)Cc1ccc3ccc4ccc(cc4c3c1)C[S@@+](C)C2	ZINC000025694417	556230813	/nfs/dbraw/zinc/23/08/13/556230813.db2.gz	SUXNWRVSKCHQDY-ACHIHNKUSA-N	2	0	458.736	7.437	50	30		JKEARP
CC[NH+](CC)CCOc1cc2c(cc1Cl)-c1cc(Cl)c(OCC[NH+](CC)CC)cc1C2=NN	ZINC000001881732	520697283	/nfs/dbraw/zinc/69/72/83/520697283.db2.gz	RHZIVZMSCPEPKO-UHFFFAOYSA-N	2	0	493.479	5.126	50	30		JKEARP
Cc1n(-c2ccccc2)c2ccccc2[n+]1CC(=O)C[n+]1c(C)n(-c2ccccc2)c2ccccc21	ZINC000001877949	553999984	/nfs/dbraw/zinc/99/99/84/553999984.db2.gz	SXARBWCXUQTJBI-UHFFFAOYSA-N	2	0	472.592	5.036	50	30		JKEARP
CC(C)(C)c1cc(-c2ccc(-c3cc(C(C)(C)C)[s+]c(C(C)(C)C)c3)s2)cc(C(C)(C)C)[s+]1	ZINC000025557737	556220326	/nfs/dbraw/zinc/22/03/26/556220326.db2.gz	DQMBJPSIZQVSEA-UHFFFAOYSA-N	2	0	498.867	9.658	50	30		JKEARP
O=[N+]([O-])c1ccc(/C=[NH+]/CCC23CC4CC(C2)CC(CC/[NH+]=C/c2ccc([N+](=O)[O-])cc2)(C4)C3)cc1	ZINC000012492741	527344390	/nfs/dbraw/zinc/34/43/90/527344390.db2.gz	FYVFTBMLGFSESP-ZZASANORSA-N	2	0	488.588	6.408	50	30		JKEARP
Cc1c(C)c2c(C)c(C)c1C[C@H]([S+](C)C)c1cccc(c1)-c1cccc(c1)[C@@H]([S+](C)C)C2	ZINC000025694191	556230520	/nfs/dbraw/zinc/23/05/20/556230520.db2.gz	FNWSSHGJMJSJMU-KYJUHHDHSA-N	2	0	462.768	7.224	50	30		JKEARP
C=CCc1cc(-c2cc(CC=C)c(O)c(C[NH+]3CCCCCC3)c2)cc(C[NH+]2CCCCCC2)c1O	ZINC000071766955	569697380	/nfs/dbraw/zinc/69/73/80/569697380.db2.gz	RFCNFCJLYXCRJZ-UHFFFAOYSA-N	2	0	488.716	6.974	50	30		JKEARP
CCCCCCCCC(=O)C[N+](C)(C)CCSCC[N+](C)(C)CC(=O)CCCCCCCC	ZINC000100815856	569770734	/nfs/dbraw/zinc/77/07/34/569770734.db2.gz	KYWPFYKGFSUUQK-UHFFFAOYSA-N	2	0	486.851	6.512	50	30		JKEARP
CCCCCCCC(=O)C[N+](C)(C)CCSCC[N+](C)(C)CC(=O)CCCCCCC	ZINC000101011240	569779136	/nfs/dbraw/zinc/77/91/36/569779136.db2.gz	OPDSSBKLMMAFIM-UHFFFAOYSA-N	2	0	458.797	5.732	50	30		JKEARP
C=CC[N+](CC)(CC)CCOc1ccc2c(c1)C(=O)c1cc(OCC[N+](CC)(CC)CC=C)ccc1-2	ZINC000009144863	519121112	/nfs/dbraw/zinc/12/11/12/519121112.db2.gz	IWEJUGRANZVTMJ-UHFFFAOYSA-N	2	0	492.704	5.741	50	30		JKEARP
Cc1c(C)c2c(C)c(C)c1C[C@@H]([S+](C)C)c1cccc(c1)-c1cccc(c1)[C@@H]([S+](C)C)C2	ZINC000025694185	556230484	/nfs/dbraw/zinc/23/04/84/556230484.db2.gz	FNWSSHGJMJSJMU-RNPORBBMSA-N	2	0	462.768	7.224	50	30		JKEARP
CCCCCCCC[N+]1(Cc2ccccc2)CC[N+](CCCCCCCC)(Cc2ccccc2)CC1	ZINC000670420679	717188041	/nfs/dbraw/zinc/18/80/41/717188041.db2.gz	YGAOTDRRRSPWCJ-UHFFFAOYSA-N	2	0	492.836	8.755	50	30		JKEARP
C=CCn1c(SCC[NH+]2CCCCCC2)nnc1C1CC[NH+](Cc2ccc(F)c(F)c2)CC1	ZINC000012325274	519235449	/nfs/dbraw/zinc/23/54/49/519235449.db2.gz	MYQITIUUJZLRIC-UHFFFAOYSA-N	2	0	475.653	5.090	50	30		JKEARP
Cc1c(C)c2c(C)c(C)c1C[S@@+](C)Cc1ccc3ccc4ccc(cc4c3c1)C[S@+](C)C2	ZINC000025694428	525676464	/nfs/dbraw/zinc/67/64/64/525676464.db2.gz	SUXNWRVSKCHQDY-ROJLCIKYSA-N	2	0	458.736	7.437	50	30		JKEARP
Clc1ccc(/C=[NH+]/CCC23CC4CC(C2)CC(CC/[NH+]=C/c2ccc(Cl)cc2)(C4)C3)cc1	ZINC000015906650	526938636	/nfs/dbraw/zinc/93/86/36/526938636.db2.gz	KROLUMKKJPOASG-QCPYDNSOSA-N	2	0	467.484	7.898	50	30		JKEARP
Cc1c(C)c2c(C)c(C)c1C[S@@+](C)Cc1ccc3ccc4ccc(cc4c3c1)C[S@@+](C)C2	ZINC000025694421	556230837	/nfs/dbraw/zinc/23/08/37/556230837.db2.gz	SUXNWRVSKCHQDY-MEKGRNQZSA-N	2	0	458.736	7.437	50	30		JKEARP
COc1ccc(/C=[NH+]/CCC23CC4CC(C2)CC(CC/[NH+]=C/c2ccc(OC)cc2)(C4)C3)cc1	ZINC000015906655	523439045	/nfs/dbraw/zinc/43/90/45/523439045.db2.gz	GNHLJRWSKMGXQZ-XIBHFCPISA-N	2	0	458.646	6.609	50	30		JKEARP