smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CCN1C(=O)C(=CNc2ccc3c(c2)CC2(C(=O)[N-]C(=O)NC2=O)[C@H]2CN(C)CCN32)C(=O)[N-]C1=S	ZINC000009433877	553263574	/nfs/dbraw/zinc/26/35/74/553263574.db2.gz	BDPIYVRGYIOLBM-SCOADAFUSA-N	-2	3	511.564	-0.314	50	10		KBCAHL
CCN1CCN2c3ccc(NC=C4C(=O)[N-]C(=O)N(C(C)C)C4=O)cc3CC3(C(=O)[N-]C(=O)NC3=O)[C@@H]2C1	ZINC000016975690	553585797	/nfs/dbraw/zinc/58/57/97/553585797.db2.gz	VSGSMMDZIPVATA-QMJOVRGKSA-N	-2	3	523.550	-0.112	50	10		KBCAHL
CN1CCN2c3ccc(NC=C4C(=O)[N-]C(=S)N(C5CC5)C4=O)cc3CC3(C(=O)[N-]C(=O)NC3=O)[C@@H]2C1	ZINC000016996090	553586156	/nfs/dbraw/zinc/58/61/56/553586156.db2.gz	WOPMQWANXUCKDP-MJSCBBHESA-N	-2	3	523.575	-0.583	50	10		KBCAHL
CCCN1C(=O)[N-]C(=O)C(=CNc2ccc3c(c2)CC2(C(=O)[N-]C(=O)NC2=O)[C@H]2CN(CC)CCN32)C1=O	ZINC000018082437	553603579	/nfs/dbraw/zinc/60/35/79/553603579.db2.gz	VSAYHFMICGCAFN-XSVZSIDJSA-N	-2	3	523.550	-0.110	50	10		KBCAHL
CC[C@@H](C)N1C(=O)[N-]C(=O)C(=CNc2ccc3c(c2)CC2(C(=O)[N-]C(=O)NC2=O)[C@H]2CN(C)CCN32)C1=O	ZINC000018087839	553603651	/nfs/dbraw/zinc/60/36/51/553603651.db2.gz	UGKIYTBSBYWKHD-WVDMDIRISA-N	-2	3	523.550	-0.112	50	10		KBCAHL
CCCN1C(=O)[N-]C(=O)C(=CNc2ccc3c(c2)CC2(C(=O)[N-]C(=O)NC2=O)[C@H]2CN(C)CCN32)C1=O	ZINC000018098359	553604176	/nfs/dbraw/zinc/60/41/76/553604176.db2.gz	XZTUERODHFMTAI-JBXOJTMHSA-N	-2	3	509.523	-0.500	50	10		KBCAHL
CCN1C(=O)C(=CNc2ccc3c(c2)CC2(C(=O)[N-]C(=O)NC2=O)[C@@H]2CN(C)CCN32)C(=O)[N-]C1=S	ZINC000018125784	553605458	/nfs/dbraw/zinc/60/54/58/553605458.db2.gz	BDPIYVRGYIOLBM-DNXIFWLFSA-N	-2	3	511.564	-0.726	50	10		KBCAHL
CC(C)N1C(=O)[N-]C(=O)C(=CNc2ccc3c(c2)CC2(C(=O)[N-]C(=O)NC2=O)[C@H]2CN(C)CCN32)C1=O	ZINC000018156680	553606608	/nfs/dbraw/zinc/60/66/08/553606608.db2.gz	IDQNSOOFLNWFIF-XBNGYDHASA-N	-2	3	509.523	-0.502	50	10		KBCAHL
CC(C)N1C(=O)C(=CNc2ccc3c(c2)CC2(C(=O)[N-]C(=O)NC2=O)[C@@H]2CN(C)CCN32)C(=O)[N-]C1=S	ZINC000018158775	553606614	/nfs/dbraw/zinc/60/66/14/553606614.db2.gz	CCABLJOYUQGDHV-MJSCBBHESA-N	-2	3	525.591	-0.337	50	10		KBCAHL
CC[C@H](C)N1C(=O)[N-]C(=O)C(=CNc2ccc3c(c2)CC2(C(=O)[N-]C(=O)NC2=O)[C@H]2CN(C)CCN32)C1=O	ZINC000018166391	553606846	/nfs/dbraw/zinc/60/68/46/553606846.db2.gz	UGKIYTBSBYWKHD-ROSRMXPWSA-N	-2	3	523.550	-0.112	50	10		KBCAHL
CCCCN1C(=O)[N-]C(=O)C(=CNc2ccc3c(c2)CC2(C(=O)[N-]C(=O)NC2=O)[C@@H]2CN(C)CCN32)C1=O	ZINC000018180401	553607421	/nfs/dbraw/zinc/60/74/21/553607421.db2.gz	YZXJILCEUTWEHA-XOQYZJNISA-N	-2	3	523.550	-0.110	50	10		KBCAHL
CCCN1C(=O)[N-]C(=O)C(=CNc2ccc3c(c2)CC2(C(=O)[N-]C(=O)NC2=O)[C@@H]2CN(C)CCN32)C1=O	ZINC000018182420	553608192	/nfs/dbraw/zinc/60/81/92/553608192.db2.gz	XZTUERODHFMTAI-HKBKRHGFSA-N	-2	3	509.523	-0.500	50	10		KBCAHL
CCCCN1C(=O)[N-]C(=O)C(=CNc2ccc3c(c2)CC2(C(=O)[N-]C(=O)NC2=O)[C@H]2CN(C)CCN32)C1=O	ZINC000018205969	553610377	/nfs/dbraw/zinc/61/03/77/553610377.db2.gz	YZXJILCEUTWEHA-XSVZSIDJSA-N	-2	3	523.550	-0.110	50	10		KBCAHL
CC(C)N1C(=O)[N-]C(=O)C(=CNc2ccc3c(c2)CC2(C(=O)[N-]C(=O)NC2=O)[C@@H]2CN(C)CCN32)C1=O	ZINC000035435264	554054701	/nfs/dbraw/zinc/05/47/01/554054701.db2.gz	IDQNSOOFLNWFIF-MJSCBBHESA-N	-2	3	509.523	-0.502	50	10		KBCAHL
CCCN1C(=O)[N-]C(=O)C(=CNc2ccc3c(c2)CC2(C(=O)[N-]C(=O)NC2=O)[C@@H]2CN(CC)CCN32)C1=O	ZINC000035435270	554054681	/nfs/dbraw/zinc/05/46/81/554054681.db2.gz	VSAYHFMICGCAFN-XOQYZJNISA-N	-2	3	523.550	-0.110	50	10		KBCAHL
O=C1[N-]C(=O)C(=CNc2ccc3c(c2)CC2(C(=O)[N-]C(=O)NC2=O)[C@@H]2CN(Cc4ccccc4)CCN32)C(=O)N1	ZINC000101326211	554729119	/nfs/dbraw/zinc/72/91/19/554729119.db2.gz	SCXVTBXHDWHGSY-FQEVSTJZSA-N	-2	3	543.540	-0.052	50	10		KBCAHL
O=C1[N-]C(=O)C(=CNc2ccc3c(c2)CC2(C(=O)[N-]C(=O)NC2=O)[C@@H]2CN(c4ccccc4)CCN32)C(=O)N1	ZINC000101351783	554738289	/nfs/dbraw/zinc/73/82/89/554738289.db2.gz	AAWADXLRGBNWJG-IBGZPJMESA-N	-2	3	529.513	-0.048	50	10		KBCAHL
CN1CCN(Cc2c([O-])c(CN3CCN(C)CC3)c3occ(-c4ccc(O[C@@H]5O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]5O)cc4)c(=O)c3c2[O-])CC1	ZINC000253499672	572293727	/nfs/dbraw/zinc/29/37/27/572293727.db2.gz	OFKXUVPCDIHNPX-QMZIYNLUSA-N	-2	3	656.733	-0.455	50	10		KBCAHL
CN1CCN(Cc2c([O-])c(CN3CCN(C)CC3)c3occ(-c4ccc(O[C@H]5O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]5O)cc4)c(=O)c3c2[O-])CC1	ZINC000253499674	572293690	/nfs/dbraw/zinc/29/36/90/572293690.db2.gz	OFKXUVPCDIHNPX-RKFLPCAWSA-N	-2	3	656.733	-0.455	50	10		KBCAHL