smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
COc1ccc(C[NH+]2CCC([C@@H](Cc3ccccc3F)[N@H+](C)Cc3cn(C)nc3C)CC2)cc1	ZINC000011966393	555872169	/nfs/dbraw/zinc/87/21/69/555872169.db2.gz	HZGNRSOVTPSLMD-MUUNZHRXSA-N	2	0	464.629	4.832	10	0		JJAERP
COc1ccc(C[NH+]2CCC([C@H](Cc3ccccc3F)[N@H+](C)Cc3cn(C)nc3C)CC2)cc1	ZINC000011966397	555872132	/nfs/dbraw/zinc/87/21/32/555872132.db2.gz	HZGNRSOVTPSLMD-NDEPHWFRSA-N	2	0	464.629	4.832	10	0		JJAERP
CC[NH+](CC)CCOc1cc(Br)c(OCC[NH+](CC)CC)cc1Br	ZINC000069593908	569693383	/nfs/dbraw/zinc/69/33/83/569693383.db2.gz	RQPXRXPJIVYPFJ-UHFFFAOYSA-N	2	0	466.258	4.653	10	0		JJAERP
COc1ccc(C[NH+]2CCC([C@H](Cc3ccccc3F)[N@H+](C)Cc3cn(C)nc3C)CC2)c(F)c1	ZINC000012279915	524024544	/nfs/dbraw/zinc/02/45/44/524024544.db2.gz	XJRFGJKQTAWLBW-NDEPHWFRSA-N	2	0	482.619	4.971	10	0		JJAERP
COc1ccc(C[NH+]2CCC([C@@H](Cc3ccccc3F)[N@H+](C)Cc3cn(C)nc3C)CC2)c(F)c1	ZINC000012279914	524024917	/nfs/dbraw/zinc/02/49/17/524024917.db2.gz	XJRFGJKQTAWLBW-MUUNZHRXSA-N	2	0	482.619	4.971	10	0		JJAERP
Brc1cc(C[NH2+]CC2CC[NH2+]CC2)cc(Br)c1OCc1ccccc1	ZINC000010435486	555710051	/nfs/dbraw/zinc/71/00/51/555710051.db2.gz	GEQLTSCUOTZKRG-UHFFFAOYSA-N	2	0	468.233	4.880	10	0		JJAERP
C[C@]12CC[C@H]3[C@@H](CC[C@H]4C[C@@H](O)[C@@H]([NH+]5CCCCC5)C[C@@]43C)[C@@H]1C[C@H]([NH+]1CCCCC1)C2=O	ZINC000096332025	130071512	/nfs/dbraw/zinc/07/15/12/130071512.db2.gz	KUCISTFXMDQUHG-BJVUPQECSA-N	2	0	456.715	4.888	10	0		JJAERP
COc1ccc(C[NH+]2CCC([C@@H](Cc3ccccc3F)[N@H+](C)Cc3cn(C)nc3C)CC2)cc1O	ZINC000014996329	524024653	/nfs/dbraw/zinc/02/46/53/524024653.db2.gz	JIMSZZJNHBAQPW-AREMUKBSSA-N	2	0	480.628	4.537	10	0		JJAERP
COc1cccc(C[C@@H](C2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)[N@H+](C)Cc2ccncc2)c1	ZINC000014881571	526072582	/nfs/dbraw/zinc/07/25/82/526072582.db2.gz	OMAXTDUIRYVEJH-MHZLTWQESA-N	2	0	473.617	4.774	10	0		JJAERP
Cc1c(CCO)sc[n+]1CCCCCCCCCCCC[n+]1csc(CCO)c1C	ZINC000028476505	563066019	/nfs/dbraw/zinc/06/60/19/563066019.db2.gz	UZPXHZIQHWKNPF-UHFFFAOYSA-N	2	0	454.746	4.672	10	0		JJAERP
C[C@]12CC[C@H]3[C@@H](CC[C@H]4C[C@@H](O)[C@@H]([NH+]5CCCCC5)C[C@@]43C)[C@@H]1C[C@H]([NH+]1CCCCC1)[C@H]2O	ZINC000087492722	569717868	/nfs/dbraw/zinc/71/78/68/569717868.db2.gz	SMEIBKQQBOLIMJ-WJZVUUHWSA-N	2	0	458.731	4.680	10	0		JJAERP
C[C@]12CC[C@H]3[C@@H](CC[C@H]4C[C@@H](O)[C@@H]([NH+]5CCCCC5)C[C@@]43C)[C@@H]1C[C@@H]([NH+]1CCCCC1)[C@@H]2O	ZINC000118912973	569862880	/nfs/dbraw/zinc/86/28/80/569862880.db2.gz	SMEIBKQQBOLIMJ-ICGWREDKSA-N	2	0	458.731	4.680	10	0		JJAERP
Oc1ccc(C[NH2+]Cc2ccc(C[NH2+]Cc3ccc(O)c4ncccc34)cc2)c2cccnc12	ZINC000035012328	563118263	/nfs/dbraw/zinc/11/82/63/563118263.db2.gz	KENDWMBZHXRDQC-UHFFFAOYSA-N	2	0	450.542	4.774	10	0		JJAERP
C[C@]12CC[C@H]3[C@@H](CC[C@H]4C[C@@H](O)[C@@H]([NH+]5CCCCC5)C[C@@]43C)[C@@H]1C[C@H]([NH+]1CCCCC1)[C@@H]2O	ZINC000118912972	569862874	/nfs/dbraw/zinc/86/28/74/569862874.db2.gz	SMEIBKQQBOLIMJ-HVDDWOPDSA-N	2	0	458.731	4.680	10	0		JJAERP
COc1ccc(C[NH+]2CCC([C@H](Cc3ccccc3F)[N@H+](C)Cc3cn(C)nc3C)CC2)cc1O	ZINC000014996331	524024749	/nfs/dbraw/zinc/02/47/49/524024749.db2.gz	JIMSZZJNHBAQPW-SANMLTNESA-N	2	0	480.628	4.537	10	0		JJAERP
CC[C@H]1C[N@@H+]2CCc3cc(OC)c(OC)cc3[C@@H]2C[C@@H]1C[C@@H]1[NH2+]CCc2cc(OC)c(OC)cc21	ZINC000004213094	194384809	/nfs/dbraw/zinc/38/48/09/194384809.db2.gz	AUVVAXYIELKVAI-YMLRZMTOSA-N	2	0	480.649	4.943	10	0	in-vitro	JJAERP
CCC[C@H]([NH2+][C@@H]1CCc2cc(Cl)ccc2C1)C(=O)Nc1cn(C(C)(C)C[NH+]2CCCC2)cn1	ZINC000035985259	563121724	/nfs/dbraw/zinc/12/17/24/563121724.db2.gz	DHKAZVAQQFUSEE-PKTZIBPZSA-N	2	0	472.077	4.622	10	0		JJAERP
Cc1nn(C)cc1C[N@H+](C)[C@@H](Cc1ccccc1F)C1CC[NH+](Cc2ccc(F)cc2)CC1	ZINC000014882076	527691474	/nfs/dbraw/zinc/69/14/74/527691474.db2.gz	VYAOJBLUJVCPML-MHZLTWQESA-N	2	0	452.593	4.962	10	0		JJAERP
Cc1nn(C)cc1C[N@H+](C)[C@H](Cc1ccccc1F)C1CC[NH+](Cc2ccc(F)cc2)CC1	ZINC000014882077	527692072	/nfs/dbraw/zinc/69/20/72/527692072.db2.gz	VYAOJBLUJVCPML-HHHXNRCGSA-N	2	0	452.593	4.962	10	0		JJAERP
COc1cccc(C[C@H](C2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)[N@H+](C)Cc2ccncc2)c1	ZINC000014881572	526078073	/nfs/dbraw/zinc/07/80/73/526078073.db2.gz	OMAXTDUIRYVEJH-HHHXNRCGSA-N	2	0	473.617	4.774	10	0		JJAERP
C[C@]12CC[C@H]3[C@@H](CC[C@H]4C[C@@H](O)[C@@H]([NH+]5CCCCC5)C[C@@]43C)[C@@H]1C[C@@H]([NH+]1CCCCC1)[C@H]2O	ZINC000087492723	569717884	/nfs/dbraw/zinc/71/78/84/569717884.db2.gz	SMEIBKQQBOLIMJ-KPGRSMDWSA-N	2	0	458.731	4.680	10	0		JJAERP
CCC[C@H]([NH2+][C@H]1CCc2cc(Cl)ccc2C1)C(=O)Nc1cn(C(C)(C)C[NH+]2CCCC2)cn1	ZINC000035985261	563121681	/nfs/dbraw/zinc/12/16/81/563121681.db2.gz	DHKAZVAQQFUSEE-GOTSBHOMSA-N	2	0	472.077	4.622	10	0		JJAERP