smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CN(/N=C/C(=N/N(C)c1ccccc1)c1ccccc1)c1ccccc1	ZINC000005509945	523769030	/nfs/dbraw/zinc/76/90/30/523769030.db2.gz	GXIJACDUNNCGBY-RNTBDFEGSA-N	0	3	342.446	4.649	40	30		EJEBHN
C=CCNCc1ccc(-c2ccc(Cl)cc2Br)o1	ZINC000020158494	212107258	/nfs/dbraw/zinc/10/72/58/212107258.db2.gz	QBCCUWLVEOWGFW-UHFFFAOYSA-N	0	3	326.621	4.638	40	30		EJEBHN
CN(C)CCC(=NNc1ccc(Cl)cc1Cl)c1ccccc1	ZINC000016953416	524047263	/nfs/dbraw/zinc/04/72/63/524047263.db2.gz	JUHKWJCSFMIMJW-SILNSSARSA-N	0	3	336.266	4.761	40	30		EJEBHN
C=CCOc1c(Cl)cc(CNCc2ccc(C)cc2)cc1OC	ZINC000007538258	258023641	/nfs/dbraw/zinc/02/36/41/258023641.db2.gz	UPUHBTDCBFEVQW-UHFFFAOYSA-N	0	3	331.843	4.512	40	30		EJEBHN
C=CCNCc1cc(Cl)c(OCc2ccccc2)c(OCC)c1	ZINC000008254062	518953206	/nfs/dbraw/zinc/95/32/06/518953206.db2.gz	HLDMVNJWVTWDPE-UHFFFAOYSA-N	0	3	331.843	4.593	40	30		EJEBHN
CN(C)CCC(=NNc1ccc(Cl)cc1Cl)c1ccccc1	ZINC000005888797	524047109	/nfs/dbraw/zinc/04/71/09/524047109.db2.gz	JUHKWJCSFMIMJW-CAPFRKAQSA-N	0	3	336.266	4.761	40	30		EJEBHN
CCCCCCCN1CCC(C(=O)CC)(c2cccc(O)c2)CC1	ZINC000036107763	213069107	/nfs/dbraw/zinc/06/91/07/213069107.db2.gz	QYYOWXGHJFPMIM-UHFFFAOYSA-N	0	3	331.500	4.675	40	30		EJEBHN
C=CCOc1c(Cl)cc(CN[C@H](C)c2ccccc2)cc1OC	ZINC000008535301	258018115	/nfs/dbraw/zinc/01/81/15/258018115.db2.gz	KGEMUQVILNWWHV-CQSZACIVSA-N	0	3	331.843	4.764	40	30		EJEBHN
C=CCNCc1ccc(OCc2ccc(Cl)cc2)c(OCC)c1	ZINC000008254519	518952269	/nfs/dbraw/zinc/95/22/69/518952269.db2.gz	JJQREZWNVCHKJM-UHFFFAOYSA-N	0	3	331.843	4.593	40	30		EJEBHN
CCN(CC)CC[C@]1(C#N)Cc2ccccc2N(CC)c2ccccc21	ZINC000001565842	563392512	/nfs/dbraw/zinc/39/25/12/563392512.db2.gz	WLPBPDGAOMFFBF-HSZRJFAPSA-N	0	3	347.506	4.894	40	30		EJEBHN
CCN(CC)CC[C@@]1(C#N)Cc2ccccc2N(CC)c2ccccc21	ZINC000005389806	563530764	/nfs/dbraw/zinc/53/07/64/563530764.db2.gz	WLPBPDGAOMFFBF-QHCPKHFHSA-N	0	3	347.506	4.894	40	30		EJEBHN
CN(C)CCC(=NNc1ccc(Cl)c(Cl)c1)c1ccccc1	ZINC000016953413	524047015	/nfs/dbraw/zinc/04/70/15/524047015.db2.gz	IKAXHSHZARTANE-FXBPSFAMSA-N	0	3	336.266	4.761	40	30		EJEBHN
CCCCCCCNCc1ccc(-c2ccc(C(=O)OC)cc2)o1	ZINC000105345075	564014155	/nfs/dbraw/zinc/01/41/55/564014155.db2.gz	OADQBIWTNOSBRF-UHFFFAOYSA-N	0	3	329.440	4.793	40	30		EJEBHN
CCCCCCCCCC[C@@H](O)CN1CCN(c2ccccc2)CC1	ZINC000104063963	219343875	/nfs/dbraw/zinc/34/38/75/219343875.db2.gz	ABQCBBABOZFXTG-JOCHJYFZSA-N	0	3	346.559	4.700	40	30		EJEBHN
CCCCCCCNCc1cc(Br)ccc1OCC	ZINC000102566605	204042407	/nfs/dbraw/zinc/04/24/07/204042407.db2.gz	SIRAFHVDLDLHHQ-UHFFFAOYSA-N	0	3	328.294	4.908	40	30		EJEBHN
N#Cc1ccc(/C=N/CCCCCC/N=C/c2ccc(C#N)cc2)cc1	ZINC000018046460	526585479	/nfs/dbraw/zinc/58/54/79/526585479.db2.gz	WPRSOPAWUGQYPC-RPCRKUJJSA-N	0	3	342.446	4.528	40	30		EJEBHN
N#Cc1ccc(/C=N\CCCCCC/N=C\c2ccc(C#N)cc2)cc1	ZINC000104063714	563983488	/nfs/dbraw/zinc/98/34/88/563983488.db2.gz	WPRSOPAWUGQYPC-MFYXSQMNSA-N	0	3	342.446	4.528	40	30		EJEBHN
CN(C)CCC(=NNc1ccc(Cl)c(Cl)c1)c1ccccc1	ZINC000005888793	524047288	/nfs/dbraw/zinc/04/72/88/524047288.db2.gz	IKAXHSHZARTANE-HEHNFIMWSA-N	0	3	336.266	4.761	40	30		EJEBHN
C=CCNCc1cc(Cl)c(OCc2ccc(F)cc2)c(OCC)c1	ZINC000008253991	518951946	/nfs/dbraw/zinc/95/19/46/518951946.db2.gz	RMURAIKDTPCMCG-UHFFFAOYSA-N	0	3	349.833	4.732	40	30		EJEBHN
CCCCCCCCCC[C@H](O)CN1CCN(c2ccccc2)CC1	ZINC000104063960	204094623	/nfs/dbraw/zinc/09/46/23/204094623.db2.gz	ABQCBBABOZFXTG-QFIPXVFZSA-N	0	3	346.559	4.700	40	30		EJEBHN
CSC(=NCC12CC3CC(CC(C3)C1)C2)NCc1ccccc1	ZINC000036611506	525285922	/nfs/dbraw/zinc/28/59/22/525285922.db2.gz	XMQAOZVHPQTLNP-UHFFFAOYSA-N	0	3	328.525	4.712	40	30		EJEBHN
N=C(Nc1ccccc1)SCCCSC(=N)Nc1ccccc1	ZINC000001667613	526828105	/nfs/dbraw/zinc/82/81/05/526828105.db2.gz	OVMODHWJCFPYSE-UHFFFAOYSA-N	0	3	344.509	4.536	40	30		EJEBHN
N#Cc1ccc(/C=N/CCCCCC/N=C\c2ccc(C#N)cc2)cc1	ZINC000104063717	563983485	/nfs/dbraw/zinc/98/34/85/563983485.db2.gz	WPRSOPAWUGQYPC-WTHRLWDASA-N	0	3	342.446	4.528	40	30		EJEBHN
C=CCNCc1ccc(OCc2ccccc2Cl)c(OCC)c1	ZINC000008254681	518952656	/nfs/dbraw/zinc/95/26/56/518952656.db2.gz	NMBFDNPOCFJABY-UHFFFAOYSA-N	0	3	331.843	4.593	40	30		EJEBHN
CCCCCCCCCCCCC/C=C\[C@H](O)[C@@H](CO)N(C)C	ZINC000085482680	563973864	/nfs/dbraw/zinc/97/38/64/563973864.db2.gz	YRXOQXUDKDCXME-LTUVJHAQSA-N	0	3	327.553	4.527	40	30	in-vivo	EJEBHN
CCCCCCCCNCc1cc(Br)ccc1OC	ZINC000102562001	563983230	/nfs/dbraw/zinc/98/32/30/563983230.db2.gz	KUIIVUBDMRWLTL-UHFFFAOYSA-N	0	3	328.294	4.908	40	30		EJEBHN
C=CCNCc1ccc(-c2ccc(Br)cc2Cl)o1	ZINC000020875656	212181972	/nfs/dbraw/zinc/18/19/72/212181972.db2.gz	LLQIDXWYLGUHPM-UHFFFAOYSA-N	0	3	326.621	4.638	40	30		EJEBHN
C=CCOc1c(Cl)cc(CN[C@@H](C)c2ccccc2)cc1OC	ZINC000008534229	258017662	/nfs/dbraw/zinc/01/76/62/258017662.db2.gz	KGEMUQVILNWWHV-AWEZNQCLSA-N	0	3	331.843	4.764	40	30		EJEBHN
CN(C)c1ccc(C=[NH+][N-]c2c3ccccc3nc3ccccc32)cc1	ZINC000016186378	563805545	/nfs/dbraw/zinc/80/55/45/563805545.db2.gz	WQLMTASFRNDMRQ-HZHRSRAPSA-N	0	3	340.430	4.900	40	30		EJEBHN
C=CCNCc1cc(Cl)c(OCc2ccccc2F)c(OCC)c1	ZINC000008254155	518953447	/nfs/dbraw/zinc/95/34/47/518953447.db2.gz	QBBVAEBGIXLZEQ-UHFFFAOYSA-N	0	3	349.833	4.732	40	30		EJEBHN