smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CN(C)c1ccc([C@H]2NC(=O)[N-]C2=O)cc1	ZINC000000175690	363206042	/nfs/dbraw/zinc/20/60/42/363206042.db2.gz	HUOFPHFQDQGVOV-SECBINFHSA-N	-1	3	219.244	0.633	50	10		BCCAHM
Cn1ccc2c1nccc2-c1c[nH]c(=O)[n-]c1=O	ZINC000072171731	384197797	/nfs/dbraw/zinc/19/77/97/384197797.db2.gz	NQJQSYMSLFUFSM-UHFFFAOYSA-N	-1	3	242.238	0.617	50	10		BCCAHM
CC(C)(C)C(=O)C(=O)C([O-])(O)C(=O)C(C)(C)C	ZINC000043199318	387273380	/nfs/dbraw/zinc/27/33/80/387273380.db2.gz	NUJYUWKARIEWLH-UHFFFAOYSA-N	-1	3	244.287	0.467	50	10		BCCAHM
O=c1[nH][n-]cc1C=Nc1ccccc1O	ZINC000095921844	384407357	/nfs/dbraw/zinc/40/73/57/384407357.db2.gz	CLHWGLKLWYNXJZ-ALCCZGGFSA-N	-1	3	203.201	0.804	50	10		BCCAHM
C[C@]1(C(=O)[O-])NCCc2cc(O)c(O)cc21	ZINC000003847274	385874437	/nfs/dbraw/zinc/87/44/37/385874437.db2.gz	XHGLVMDBZZZXDP-NSHDSACASA-N	-1	3	223.228	0.543	50	10	aggregator,endogenous,in-man	BCCAHM
Nc1ccc(C[C@H]2NC(=O)[N-]C2=O)cc1	ZINC000005589124	342766648	/nfs/dbraw/zinc/76/66/48/342766648.db2.gz	AHJYIHQIEHOBBE-MRVPVSSYSA-N	-1	3	205.217	0.019	50	10		BCCAHM
Cc1[n-]n(-c2ccc(N)cc2)c(=O)c1N	ZINC000075250785	356914151	/nfs/dbraw/zinc/91/41/51/356914151.db2.gz	BXLNYWYSKQRDRI-SECBINFHSA-N	-1	3	204.233	0.319	50	10		BCCAHM
[S-]C1N=NC2(NN1)C1CC3CC(C1)CC2C3	ZINC000008676880	183312423	/nfs/dbraw/zinc/31/24/23/183312423.db2.gz	BCGXCSKERKGFBP-UHFFFAOYSA-N	-1	3	238.360	0.626	50	10		BCCAHM
O=c1[n-]c2c([nH]1)C(=O)c1ccccc1C2=O	ZINC000000502343	385102267	/nfs/dbraw/zinc/10/22/67/385102267.db2.gz	NVAHNAFJSDAVNN-UHFFFAOYSA-N	-1	3	214.180	0.478	50	10		BCCAHM
Nc1ccc(C[C@@H]2NC(=O)[N-]C2=O)cc1	ZINC000005589126	342766651	/nfs/dbraw/zinc/76/66/51/342766651.db2.gz	AHJYIHQIEHOBBE-QMMMGPOBSA-N	-1	3	205.217	0.019	50	10		BCCAHM
COC(=O)c1ccc(N=Cc2c[n-][nH]c2=O)cc1	ZINC000095921834	384408451	/nfs/dbraw/zinc/40/84/51/384408451.db2.gz	RFLZSSBNEZPTKJ-TWGQIWQCSA-N	-1	3	245.238	0.885	50	10		BCCAHM
COC(=O)c1ccc(N=Cc2c[n-][nH]c2=O)cc1	ZINC000003210182	384003461	/nfs/dbraw/zinc/00/34/61/384003461.db2.gz	RFLZSSBNEZPTKJ-RMKNXTFCSA-N	-1	3	245.238	0.885	50	10		BCCAHM
COC(=O)c1cc([O-])c(O)cc1C(=O)OC	ZINC000013481381	385339255	/nfs/dbraw/zinc/33/92/55/385339255.db2.gz	FXPCZDQRACWUBW-UHFFFAOYSA-N	-1	3	226.184	0.671	50	10		BCCAHM
COC(=O)[C@H](CO)NCc1ccccc1[O-]	ZINC000031829439	343225555	/nfs/dbraw/zinc/22/55/55/343225555.db2.gz	YLIOBEKJZCLNLQ-VIFPVBQESA-N	-1	3	225.244	0.016	50	10		BCCAHM
O=c1[nH][n-]cc1C=Nc1ccccc1O	ZINC000095921845	384410629	/nfs/dbraw/zinc/41/06/29/384410629.db2.gz	CLHWGLKLWYNXJZ-FNORWQNLSA-N	-1	3	203.201	0.804	50	10		BCCAHM
CCOC(=O)c1[n-]c(=O)[nH]c1CSCCO	ZINC000018222562	170286903	/nfs/dbraw/zinc/28/69/03/170286903.db2.gz	OXAVGCDVMDQTRQ-UHFFFAOYSA-N	-1	3	246.288	0.105	50	10		BCCAHM
CN1CCN(C=C2SC(=S)[N-]C2=O)CC1	ZINC000030783292	173064946	/nfs/dbraw/zinc/06/49/46/173064946.db2.gz	SNZSPENVZYMESC-SREVYHEPSA-N	-1	3	243.357	0.223	50	10		BCCAHM
C[C@@]1(C(=O)[O-])NCCc2cc(O)c(O)cc21	ZINC000001584201	350411988	/nfs/dbraw/zinc/41/19/88/350411988.db2.gz	XHGLVMDBZZZXDP-LLVKDONJSA-N	-1	3	223.228	0.543	50	10	aggregator,in-vitro	BCCAHM
O=C1c2cc3ccccc3cc2C(=O)C1([O-])O	ZINC000004521191	384063594	/nfs/dbraw/zinc/06/35/94/384063594.db2.gz	YEKNOJJZNVJMMZ-UHFFFAOYSA-N	-1	3	228.203	0.900	50	10	in-vitro	BCCAHM
N[C@]1(C(=O)[O-])CC[N@H+](Cc2ccccc2[O-])C1	ZINC000067677077	398329295	/nfs/dbraw/zinc/32/92/95/398329295.db2.gz	PSJDXWDEGSFFHV-GFCCVEGCSA-N	-1	3	236.271	0.380	50	10		BCCAHM
N[C@]1(C(=O)[O-])CC[N@@H+](Cc2ccccc2[O-])C1	ZINC000067677077	398329296	/nfs/dbraw/zinc/32/92/96/398329296.db2.gz	PSJDXWDEGSFFHV-GFCCVEGCSA-N	-1	3	236.271	0.380	50	10		BCCAHM
Nc1ccc(Cn2nnc3c2nc[n-]c3=O)cc1	ZINC000040448254	343403433	/nfs/dbraw/zinc/40/34/33/343403433.db2.gz	NNYHKCATQZDSPE-UHFFFAOYSA-N	-1	3	242.242	0.557	50	10		BCCAHM
CN1CCN(C=C2SC(=S)[N-]C2=O)CC1	ZINC000002431674	173065623	/nfs/dbraw/zinc/06/56/23/173065623.db2.gz	SNZSPENVZYMESC-VOTSOKGWSA-N	-1	3	243.357	0.223	50	10		BCCAHM
CN(C)CCNC=C1SC(=S)[N-]C1=O	ZINC000109640677	411159707	/nfs/dbraw/zinc/15/97/07/411159707.db2.gz	REKFOAWUZYLCCJ-AATRIKPKSA-N	-1	3	231.346	0.127	50	10		BCCAHM
Cc1[n-]n(-c2ccc(N)cc2)c(=O)c1N	ZINC000136494420	346234393	/nfs/dbraw/zinc/23/43/93/346234393.db2.gz	BXLNYWYSKQRDRI-VIFPVBQESA-N	-1	3	204.233	0.319	50	10		BCCAHM
CN(C)c1ccc([C@@H]2NC(=O)[N-]C2=O)cc1	ZINC000000175688	363206756	/nfs/dbraw/zinc/20/67/56/363206756.db2.gz	HUOFPHFQDQGVOV-VIFPVBQESA-N	-1	3	219.244	0.633	50	10		BCCAHM
CC1(C)N[C@H](C(=O)[O-])Cc2cc(O)c(O)cc21	ZINC000014722982	384176914	/nfs/dbraw/zinc/17/69/14/384176914.db2.gz	FFRYJJHJNRQBMO-QMMMGPOBSA-N	-1	3	237.255	0.932	50	10	biogenic,in-vitro	BCCAHM
CN(C)C([O-])=NN1C(=O)CSC1=S	ZINC000009235697	172381067	/nfs/dbraw/zinc/38/10/67/172381067.db2.gz	PKFZJYBCPPZCDW-UHFFFAOYSA-N	-1	3	219.291	0.033	50	10		BCCAHM
CN(C)C(=O)[N-]N1C(=O)CSC1=S	ZINC000009235697	172381070	/nfs/dbraw/zinc/38/10/70/172381070.db2.gz	PKFZJYBCPPZCDW-UHFFFAOYSA-N	-1	3	219.291	0.033	50	10		BCCAHM
CCC1CCC2(CC1)N=NC([S-])NN2	ZINC000008828597	342805263	/nfs/dbraw/zinc/80/52/63/342805263.db2.gz	YGDFYTXKTIMKDV-UHFFFAOYSA-N	-1	3	214.338	0.770	50	10		BCCAHM
N[C@@]1(C(=O)[O-])CC[N@H+](Cc2ccccc2[O-])C1	ZINC000067677080	385083040	/nfs/dbraw/zinc/08/30/40/385083040.db2.gz	PSJDXWDEGSFFHV-LBPRGKRZSA-N	-1	3	236.271	0.380	50	10		BCCAHM
N[C@@]1(C(=O)[O-])CC[N@@H+](Cc2ccccc2[O-])C1	ZINC000067677080	385083045	/nfs/dbraw/zinc/08/30/45/385083045.db2.gz	PSJDXWDEGSFFHV-LBPRGKRZSA-N	-1	3	236.271	0.380	50	10		BCCAHM