smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
COc1ccc(N2CCN(S(=O)(=O)c3c(C)[nH]c(=O)[nH]c3=O)CC2)cc1	ZINC000002926008	209398809	/nfs/dbraw/zinc/39/88/09/209398809.db2.gz	JUTBSFDHDJQJDI-UHFFFAOYSA-N	0	0	380.426	-0.109	50	10		GBCARN
O=C1NC(=S)NC(=O)C1=CNc1ccc(S(=O)(=O)N2CCOCC2)cc1	ZINC000003067108	570533873	/nfs/dbraw/zinc/53/38/73/570533873.db2.gz	PBGGGFOCVKDSMT-UHFFFAOYSA-N	0	0	396.450	-0.466	50	10		GBCARN
COc1ccc(N2CCN(S(=O)(=O)c3cn(C)c(=O)n(C)c3=O)CC2)cc1	ZINC000004271543	536700197	/nfs/dbraw/zinc/70/01/97/536700197.db2.gz	QEGPMZBPZIFNJF-UHFFFAOYSA-N	0	0	394.453	-0.397	50	10		GBCARN
CNC(=O)[C@H]1O[C@@H](n2cnc3c2ncnc3NCc2ccc(N)cc2)[C@H](O)[C@@H]1O	ZINC000004475069	204047472	/nfs/dbraw/zinc/04/74/72/204047472.db2.gz	LDYMCRRFCMRFKB-MOROJQBDSA-N	0	0	399.411	-0.614	50	10	in-vitro	GBCARN
O=C(COc1ccc(C=C2C(=O)NC(=S)NC2=O)cc1)N1CCOCC1	ZINC000004545614	570856885	/nfs/dbraw/zinc/85/68/85/570856885.db2.gz	ZDOPVVLJPZTSCI-UHFFFAOYSA-N	0	0	375.406	-0.162	50	10		GBCARN
CN1C(=O)C(=Cc2c(=O)n3ccccc3nc2N2CCOCC2)C(=O)N(C)C1=O	ZINC000005557243	209601854	/nfs/dbraw/zinc/60/18/54/209601854.db2.gz	IICNOYMUKXUHKM-UHFFFAOYSA-N	0	0	397.391	-0.035	50	10		GBCARN
Nc1ccc(CCNc2ncnc3c2ncn3[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)cc1	ZINC000008660412	560210677	/nfs/dbraw/zinc/21/06/77/560210677.db2.gz	XTPOZVLRZZIEBW-SCFUHWHPSA-N	0	0	386.412	-0.325	50	10	in-vitro	GBCARN
COc1ccc(N2CCN(S(=O)(=O)CCNS(C)(=O)=O)CC2)cc1	ZINC000009570277	212198086	/nfs/dbraw/zinc/19/80/86/212198086.db2.gz	AIEGEDNGYOKFDF-UHFFFAOYSA-N	0	0	377.488	-0.304	50	10		GBCARN
O=C1[N-]C(=S)N(c2ccccc2F)C(=O)C1=CNCCN1CC[NH2+]CC1	ZINC000019362780	207118105	/nfs/dbraw/zinc/11/81/05/207118105.db2.gz	GQYUIXPJLUYVRG-VAWYXSNFSA-N	0	0	377.445	-0.048	50	10		GBCARN
O=C1[N-]C(=S)N(c2ccc(F)cc2)C(=O)C1=CNCCN1CC[NH2+]CC1	ZINC000019367638	570980226	/nfs/dbraw/zinc/98/02/26/570980226.db2.gz	MKOQOKSRSKIEPW-SDNWHVSQSA-N	0	0	377.445	-0.048	50	10		GBCARN
COc1ccccc1N1C(=O)C(=CNCCN2CC[NH2+]CC2)C(=O)[N-]C1=S	ZINC000019370304	210247126	/nfs/dbraw/zinc/24/71/26/210247126.db2.gz	JWLZBLDSDLDTQQ-OUKQBFOZSA-N	0	0	389.481	-0.178	50	10		GBCARN
CN1C(=O)C(=CNCCN2CCN(C(=O)c3ccccc3)CC2)C(=O)N(C)C1=O	ZINC000019586804	210272491	/nfs/dbraw/zinc/27/24/91/210272491.db2.gz	CRBCNUBCPJRBQF-UHFFFAOYSA-N	0	0	399.451	-0.032	50	10		GBCARN
COc1ccc(CN2C(=O)[N-]C(=O)C(=CNCCN3CC[NH2+]CC3)C2=O)cc1	ZINC000019995157	207173253	/nfs/dbraw/zinc/17/32/53/207173253.db2.gz	MUNKDUJRPRUKKS-VBKFSLOCSA-N	0	0	387.440	-0.348	50	10		GBCARN
COc1cccc(N2C(=O)C(=CNCCN3CC[NH2+]CC3)C(=O)[N-]C2=S)c1	ZINC000019995888	570234269	/nfs/dbraw/zinc/23/42/69/570234269.db2.gz	FWVFUUBTYBQVSY-NTCAYCPXSA-N	0	0	389.481	-0.178	50	10		GBCARN
O=C1[N-]C(=O)N(CCc2ccc(F)cc2)C(=O)C1=CNCCN1CC[NH2+]CC1	ZINC000019997612	570234633	/nfs/dbraw/zinc/23/46/33/570234633.db2.gz	PRQQZYYATRBBNZ-DTQAZKPQSA-N	0	0	389.431	-0.175	50	10		GBCARN
COc1ccc(N2C(=O)C(=CNCCN3CC[NH2+]CC3)C(=O)[N-]C2=S)cc1	ZINC000020623295	570272881	/nfs/dbraw/zinc/27/28/81/570272881.db2.gz	TUNHDOGNWRSZRQ-NTCAYCPXSA-N	0	0	389.481	-0.178	50	10		GBCARN
COCCNC(=O)C(=O)NC[C@H](c1ccc2c(c1)CCN2C)N1CCOCC1	ZINC000022733919	570541550	/nfs/dbraw/zinc/54/15/50/570541550.db2.gz	FMUPLAFIJACOBY-GOSISDBHSA-N	0	0	390.484	-0.069	50	10		GBCARN
COCCNC(=O)C(=O)NC[C@@H](c1ccc2c(c1)CCN2C)N1CCOCC1	ZINC000022733921	570541278	/nfs/dbraw/zinc/54/12/78/570541278.db2.gz	FMUPLAFIJACOBY-SFHVURJKSA-N	0	0	390.484	-0.069	50	10		GBCARN
COc1ccc(-n2nnnc2CN2CCN(S(=O)(=O)N(C)C)CC2)cc1	ZINC000023135124	570915667	/nfs/dbraw/zinc/91/56/67/570915667.db2.gz	WOTDNPGXSOABQK-UHFFFAOYSA-N	0	0	381.462	-0.405	50	10		GBCARN
O=C1[N-]C(=O)N(CCc2ccc(F)cc2)C(=O)C1=CNCCN1CC[NH2+]CC1	ZINC000100781712	570445001	/nfs/dbraw/zinc/44/50/01/570445001.db2.gz	PRQQZYYATRBBNZ-SSZFMOIBSA-N	0	0	389.431	-0.175	50	10		GBCARN
C[C@@H]1C[C@H](O)[C@H](O)[C@H](Nc2ccccc2N[C@@H]2O[C@H](C)[C@H](O)[C@@H](O)[C@@H]2O)O1	ZINC000245257369	209216664	/nfs/dbraw/zinc/21/66/64/209216664.db2.gz	YVOCVTUPLXAKTB-DWZJKVDESA-N	0	0	384.429	-0.805	50	10		GBCARN
C[C@@H]1C[C@H](O)[C@H](O)[C@H](Nc2ccccc2N[C@@H]2O[C@H](C)[C@H](O)[C@@H](O)[C@H]2O)O1	ZINC000245257370	206281397	/nfs/dbraw/zinc/28/13/97/206281397.db2.gz	YVOCVTUPLXAKTB-LTBMTXDSSA-N	0	0	384.429	-0.805	50	10		GBCARN
C[C@@H]1C[C@H](O)[C@H](O)[C@H](Nc2ccccc2N[C@@H]2O[C@H](C)[C@H](O)[C@H](O)[C@H]2O)O1	ZINC000245257371	212134489	/nfs/dbraw/zinc/13/44/89/212134489.db2.gz	YVOCVTUPLXAKTB-WLHUVYLBSA-N	0	0	384.429	-0.805	50	10		GBCARN
C[C@@H]1C[C@H](O)[C@H](O)[C@H](Nc2ccccc2N[C@@H]2O[C@H](C)[C@H](O)[C@H](O)[C@@H]2O)O1	ZINC000245257372	209216957	/nfs/dbraw/zinc/21/69/57/209216957.db2.gz	YVOCVTUPLXAKTB-ZNYMWHADSA-N	0	0	384.429	-0.805	50	10		GBCARN