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(CNCc2ccccn2)cc1	ZINC000005879060	342771288	/nfs/dbraw/zinc/77/12/88/342771288.db2.gz	UGTJQRPKKZWVPJ-UHFFFAOYSA-N	0	1	241.338	2.437	40	10		BECBMN
Oc1c(N=Nc2nn[nH]n2)ccc2ccccc21	ZINC000100368089	183253136	/nfs/dbraw/zinc/25/31/36/183253136.db2.gz	WTOMASUNAPBPMR-SEYXRHQNSA-N	0	1	240.226	2.474	40	10		BECBMN
CC(C)(C)c1nnc(COc2ccc(N)cc2)[nH]1	ZINC000062719611	388656493	/nfs/dbraw/zinc/65/64/93/388656493.db2.gz	PCDKHWLOAQNGTB-UHFFFAOYSA-N	0	1	246.314	2.263	40	10		BECBMN
CC(C)(C)c1nc(COc2ccc(N)cc2)n[nH]1	ZINC000062719611	388656494	/nfs/dbraw/zinc/65/64/94/388656494.db2.gz	PCDKHWLOAQNGTB-UHFFFAOYSA-N	0	1	246.314	2.263	40	10		BECBMN
COC(=O)c1sc(OCC(C)C)cc1O	ZINC000096510866	385246584	/nfs/dbraw/zinc/24/65/84/385246584.db2.gz	QZALDTIHSHNFAF-UHFFFAOYSA-N	0	1	230.285	2.275	40	10		BECBMN
Oc1cc2c(cc1O)[C@H](c1ccccc1)NCC2	ZINC000004724916	183263515	/nfs/dbraw/zinc/26/35/15/183263515.db2.gz	BLHNHEFDFAQSIF-HNNXBMFYSA-N	0	1	241.290	2.333	40	10		BECBMN
COc1ccc2c(c1)C(=O)[C@@H]1C=CCC=C1C2=O	ZINC000003851054	175206776	/nfs/dbraw/zinc/20/67/76/175206776.db2.gz	DDPBSPJTORKEOO-GHMZBOCLSA-N	0	1	240.258	2.433	40	10		BECBMN
CCN(CC)c1ccc(N=Nc2nn[nH]n2)cc1	ZINC000012559250	384324688	/nfs/dbraw/zinc/32/46/88/384324688.db2.gz	VWDQYYXKKLHIBC-OUKQBFOZSA-N	0	1	245.290	2.461	40	10		BECBMN
O=C1c2ccccc2C(=O)[C@@H]2C=CCC=C12	ZINC000100407550	384640258	/nfs/dbraw/zinc/64/02/58/384640258.db2.gz	LGTHAGVUDNBWIT-AOOOYVTPSA-N	0	1	210.232	2.424	40	10		BECBMN
COc1ccc2c(c1)C(=O)[C@H]1C=CCC=C1C2=O	ZINC000100352699	175206519	/nfs/dbraw/zinc/20/65/19/175206519.db2.gz	DDPBSPJTORKEOO-MNOVXSKESA-N	0	1	240.258	2.433	40	10		BECBMN
CCCn1ccc(CNCc2ccccc2O)n1	ZINC000256054842	387863420	/nfs/dbraw/zinc/86/34/20/387863420.db2.gz	YANMQBFJQRBGNX-UHFFFAOYSA-N	0	1	245.326	2.289	40	10		BECBMN
COc1ccc2c(c1)C(=O)[C@@H]1C=CCC=C1C2=O	ZINC000100352692	175207035	/nfs/dbraw/zinc/20/70/35/175207035.db2.gz	DDPBSPJTORKEOO-WDEREUQCSA-N	0	1	240.258	2.433	40	10		BECBMN
COc1ccc(C(=O)c2ccccc2)c(O)c1O	ZINC000001704046	342710199	/nfs/dbraw/zinc/71/01/99/342710199.db2.gz	FUDSTWAOSUDFKD-UHFFFAOYSA-N	0	1	244.246	2.337	40	10	in-vitro	BECBMN
CCc1nnc(SCc2ccc(N)cc2)[nH]1	ZINC000020396307	347518141	/nfs/dbraw/zinc/51/81/41/347518141.db2.gz	LMMIWPOBDQQIEW-UHFFFAOYSA-N	0	1	234.328	2.242	40	10		BECBMN
CCc1n[nH]c(SCc2ccc(N)cc2)n1	ZINC000020396307	347518144	/nfs/dbraw/zinc/51/81/44/347518144.db2.gz	LMMIWPOBDQQIEW-UHFFFAOYSA-N	0	1	234.328	2.242	40	10		BECBMN
CC(=O)C=C(O)C=NNc1ccccc1	ZINC000255003910	188369570	/nfs/dbraw/zinc/36/95/70/188369570.db2.gz	GDAXGKXBJIMYAY-UHFFFAOYSA-N	0	1	204.229	2.319	40	10		BECBMN
Cc1ccc(Cl)c2c1CC([N+]#N)=C2[O-]	ZINC000004683068	342750405	/nfs/dbraw/zinc/75/04/05/342750405.db2.gz	CEOOIRHRJQQBRC-UHFFFAOYSA-N	0	1	206.632	2.058	40	10		BECBMN
C[C@H](N=Nc1nn[nH]n1)N=Nc1ccccc1	ZINC000017024942	342919509	/nfs/dbraw/zinc/91/95/09/342919509.db2.gz	NDSJCTZOWWRLBQ-QSYCZCMOSA-N	0	1	230.235	2.413	40	10		BECBMN
COc1ccc2c(c1)C(=O)[C@H]1C=CCC=C1C2=O	ZINC000100352695	175206607	/nfs/dbraw/zinc/20/66/07/175206607.db2.gz	DDPBSPJTORKEOO-QWRGUYRKSA-N	0	1	240.258	2.433	40	10		BECBMN
CC(=O)C=C(O)C=NNc1ccccc1	ZINC000100309871	188149815	/nfs/dbraw/zinc/14/98/15/188149815.db2.gz	GDAXGKXBJIMYAY-SEYXRHQNSA-N	0	1	204.229	2.319	40	10		BECBMN
Oc1cc2c(cc1O)[C@@H](c1cccs1)NCC2	ZINC000003702895	183262706	/nfs/dbraw/zinc/26/27/06/183262706.db2.gz	MJJOCGOMYNIPQE-ZDUSSCGKSA-N	0	1	247.319	2.394	40	10		BECBMN
CC(=O)C=C(O)C=NNc1ccccc1	ZINC000100309874	384634525	/nfs/dbraw/zinc/63/45/25/384634525.db2.gz	GDAXGKXBJIMYAY-OUKQBFOZSA-N	0	1	204.229	2.319	40	10		BECBMN
C[C@H](N=Nc1nn[nH]n1)N=Nc1ccccc1	ZINC000104167713	384807914	/nfs/dbraw/zinc/80/79/14/384807914.db2.gz	NDSJCTZOWWRLBQ-ZRZICWAWSA-N	0	1	230.235	2.413	40	10		BECBMN
CC(C)n1ccc(CNCc2ccccc2O)n1	ZINC000134902471	387853537	/nfs/dbraw/zinc/85/35/37/387853537.db2.gz	LLDWKBKJNXDSSY-UHFFFAOYSA-N	0	1	245.326	2.459	40	10		BECBMN
Oc1cc2c(cc1O)[C@@H](c1ccccc1)NCC2	ZINC000004724913	183262204	/nfs/dbraw/zinc/26/22/04/183262204.db2.gz	BLHNHEFDFAQSIF-OAHLLOKOSA-N	0	1	241.290	2.333	40	10		BECBMN
Nc1ccc(Cc2nc3ccc(N)cc3[nH]2)cc1	ZINC000004243978	346245627	/nfs/dbraw/zinc/24/56/27/346245627.db2.gz	AXHCYBNJRPZLOA-UHFFFAOYSA-N	0	1	238.294	2.318	40	10		BECBMN
C[C@H](N=Nc1nn[nH]n1)N=Nc1ccccc1	ZINC000104167716	384807729	/nfs/dbraw/zinc/80/77/29/384807729.db2.gz	NDSJCTZOWWRLBQ-WBKIZCIFSA-N	0	1	230.235	2.413	40	10		BECBMN
Nc1ccc(NN=C2C=CC(=O)C=C2)c(N)n1	ZINC000017020277	342919426	/nfs/dbraw/zinc/91/94/26/342919426.db2.gz	WVPIAVNLNVZYDZ-NXVVXOECSA-N	0	1	229.243	2.367	40	10		BECBMN
Nc1nc(Cl)c(N=Nc2ccccc2)c(=O)[nH]1	ZINC000017040165	342919758	/nfs/dbraw/zinc/91/97/58/342919758.db2.gz	KQEFVDTYQOKIKO-FOCLMDBBSA-N	0	1	249.661	2.421	40	10		BECBMN
Oc1cc2c(cc1O)[C@H](c1cccs1)NCC2	ZINC000003702894	183262320	/nfs/dbraw/zinc/26/23/20/183262320.db2.gz	MJJOCGOMYNIPQE-CYBMUJFWSA-N	0	1	247.319	2.394	40	10		BECBMN
Oc1ccc2ccccc2c1N=Nc1nn[nH]n1	ZINC000103780443	183284440	/nfs/dbraw/zinc/28/44/40/183284440.db2.gz	NWCCNBZJEHBRTP-SEYXRHQNSA-N	0	1	240.226	2.474	40	10		BECBMN
Nc1nc(Cl)c(N=Nc2ccccc2)c(=O)[nH]1	ZINC000101410775	384673640	/nfs/dbraw/zinc/67/36/40/384673640.db2.gz	KQEFVDTYQOKIKO-NXVVXOECSA-N	0	1	249.661	2.421	40	10		BECBMN