smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
COc1ccccc1N1CC[NH+](CCCNc2ccccc2C(=O)c2ccccc2)CC1	ZINC000013764512	563005519	/nfs/dbraw/zinc/00/55/19/563005519.db2.gz	YIDDBTYWZHOSLL-UHFFFAOYSA-N	1	1	429.564	4.550	1	10		IJCFMO
COc1cccc(-c2ccc(NC(=O)[C@@H]3CCC[N@@H+](Cc4cccc(OC)c4O)C3)cc2)c1	ZINC000012584339	562982820	/nfs/dbraw/zinc/98/28/20/562982820.db2.gz	BYUUJDOASIWKKZ-JOCHJYFZSA-N	1	1	446.547	4.927	1	10		IJCFMO
CCOC(=O)c1cccc2c(Nc3ccc(NS(C)(=O)=O)cc3)c3ccccc3[nH+]c12	ZINC000026841346	563037503	/nfs/dbraw/zinc/03/75/03/563037503.db2.gz	OUZJTVBYMOIFCQ-UHFFFAOYSA-N	1	1	435.505	4.680	1	10		IJCFMO
CNC(=O)c1cccc2c(Nc3ccc(NC(=O)OC)cc3NC)c3ccccc3[nH+]c12	ZINC000029346184	563078685	/nfs/dbraw/zinc/07/86/85/563078685.db2.gz	JJBLKLYVKZGFBM-UHFFFAOYSA-N	1	1	429.480	4.711	1	10		IJCFMO
CN(C)c1ccc(C[N@H+]2CC[C@H](CNC(=O)c3cc(-c4ccccc4F)cs3)C2)cc1	ZINC000045192833	563124004	/nfs/dbraw/zinc/12/40/04/563124004.db2.gz	QIMRZWDGNJUPNF-LJQANCHMSA-N	1	1	437.584	4.872	1	10		IJCFMO
CCOC(=O)N1CC[NH+](Cc2cc(Nc3ccnc4cc(Cl)ccc43)ccc2O)CC1	ZINC000045285222	563128211	/nfs/dbraw/zinc/12/82/11/563128211.db2.gz	YIESPDJECGJBQD-UHFFFAOYSA-N	1	1	440.931	4.612	1	10		IJCFMO
O=C1c2ccccc2C(=O)c2c3nc(C[NH2+]Cc4ccccc4C(F)(F)F)[nH]c3ccc21	ZINC000095591683	563190365	/nfs/dbraw/zinc/19/03/65/563190365.db2.gz	SPCBCUSGOVAYQG-UHFFFAOYSA-N	1	1	435.405	4.647	1	10		IJCFMO
O=C1c2ccccc2C(=O)c2c3nc(C[NH2+]Cc4cccc(C(F)(F)F)c4)[nH]c3ccc21	ZINC000095590931	563190210	/nfs/dbraw/zinc/19/02/10/563190210.db2.gz	RFSBHEXPYAGUHY-UHFFFAOYSA-N	1	1	435.405	4.647	1	10		IJCFMO
COc1cccc(-c2ccc(NC(=O)[C@H]3CCC[N@@H+](Cc4cccc(OC)c4O)C3)cc2)c1	ZINC000012584345	562982813	/nfs/dbraw/zinc/98/28/13/562982813.db2.gz	BYUUJDOASIWKKZ-QFIPXVFZSA-N	1	1	446.547	4.927	1	10		IJCFMO
COc1cc(NS(C)(=O)=O)ccc1Nc1c2ccc(C)cc2[nH+]c2c(OC)cccc12	ZINC000026934962	563037828	/nfs/dbraw/zinc/03/78/28/563037828.db2.gz	AYBQOHIVXOUGTE-UHFFFAOYSA-N	1	1	437.521	4.829	1	10		IJCFMO
COc1cc2c(cc1OC)C[N@@H+](CCc1ccc(NC(=O)Nc3ccc(N)cc3)cc1)CC2	ZINC000040913649	563111093	/nfs/dbraw/zinc/11/10/93/563111093.db2.gz	GGQMUXQOMIDATF-UHFFFAOYSA-N	1	1	446.551	4.531	1	10		IJCFMO
COc1ccc(Br)c(C[C@@H]2c3c(O)ccc(Br)c3CC[N@@H+]2C)c1	ZINC000013805173	563008423	/nfs/dbraw/zinc/00/84/23/563008423.db2.gz	IQBSBUKJNHJCGU-MRXNPFEDSA-N	1	1	441.163	4.698	1	10		IJCFMO
CCOC(=O)Nc1cc(CO)cc(Nc2c3ccccc3[nH+]c3c(C(=O)NC)cccc23)c1	ZINC000027524821	563043157	/nfs/dbraw/zinc/04/31/57/563043157.db2.gz	AIICYPPNNOFIRK-UHFFFAOYSA-N	1	1	444.491	4.552	1	10		IJCFMO
COc1cc(C[C@@H]2c3cc(O)c(O)cc3CC[N@@H+]2Cc2ccc(C)cc2)cc(OC)c1OC	ZINC000029314875	563077567	/nfs/dbraw/zinc/07/75/67/563077567.db2.gz	GFDHUDSCKRXFJS-JOCHJYFZSA-N	1	1	449.547	4.774	1	10		IJCFMO
CNc1cc(NS(C)(=O)=O)ccc1Nc1c2ccc(C)cc2[nH+]c2c(OC)cccc12	ZINC000029470885	563080609	/nfs/dbraw/zinc/08/06/09/563080609.db2.gz	HUKGIPVRPRQDQF-UHFFFAOYSA-N	1	1	436.537	4.862	1	10		IJCFMO
Cc1ccc2c(cccc2N2CC[N@H+](CCc3cccc4c3ccc(=O)n4C)C(C)(C)C2)n1	ZINC000064573761	563156514	/nfs/dbraw/zinc/15/65/14/563156514.db2.gz	JQWQLAFJHNYDAM-UHFFFAOYSA-N	1	1	440.591	4.538	1	10		IJCFMO
COc1cc(C[C@H]2c3cc(O)c(O)cc3CC[N@@H+]2CCc2ccccc2)cc(OC)c1OC	ZINC000013760857	563005056	/nfs/dbraw/zinc/00/50/56/563005056.db2.gz	DOKVQAIXMDCDFS-QFIPXVFZSA-N	1	1	449.547	4.508	1	10		IJCFMO
COc1cc(C[C@H]2c3cc(O)c(O)cc3CC[N@@H+]2Cc2ccc(C)cc2)cc(OC)c1OC	ZINC000029314870	563077650	/nfs/dbraw/zinc/07/76/50/563077650.db2.gz	GFDHUDSCKRXFJS-QFIPXVFZSA-N	1	1	449.547	4.774	1	10		IJCFMO
C[C@@H]1CCC[C@H](CO[C@@H]2CCC[C@H](/C=C3\C(=O)NN(C(=O)[s+]4cccc4)C3=O)C2)C1	ZINC000066157554	563159708	/nfs/dbraw/zinc/15/97/08/563159708.db2.gz	RPBWERXPOMPCDJ-VJRMETJVSA-O	1	1	431.578	4.605	1	10		IJCFMO
COc1cc(NS(C)(=O)=O)ccc1Nc1c2cccc(C)c2[nH+]c2c(OC)cccc12	ZINC000027185225	563040236	/nfs/dbraw/zinc/04/02/36/563040236.db2.gz	QEEGFEPZHPAAER-UHFFFAOYSA-N	1	1	437.521	4.829	1	10		IJCFMO
O=C1/C(=C/c2ccccn2)SC(=S)N1CCNc1cc[nH+]c2cc(Cl)ccc12	ZINC000095586866	563189234	/nfs/dbraw/zinc/18/92/34/563189234.db2.gz	ILCIMJXSHJUNBS-PDGQHHTCSA-N	1	1	426.954	4.597	1	10		IJCFMO
[O-]c1c(C[NH+]2CCCC2)cc(Nc2nnc(Cl)c3ccccc32)cc1C[NH+]1CCCC1	ZINC000027898618	563048268	/nfs/dbraw/zinc/04/82/68/563048268.db2.gz	LSEQQJKCKYXGPR-UHFFFAOYSA-N	1	1	437.975	4.924	1	10		IJCFMO
COc1cc(C[C@@H]2c3cc(O)c(O)cc3CC[N@@H+]2CCc2ccccc2)cc(OC)c1OC	ZINC000013760858	563005019	/nfs/dbraw/zinc/00/50/19/563005019.db2.gz	DOKVQAIXMDCDFS-JOCHJYFZSA-N	1	1	449.547	4.508	1	10		IJCFMO
CCOc1cccc2c(Nc3ccc(NS(C)(=O)=O)cc3OC)c3ccccc3[nH+]c12	ZINC000026940394	563037983	/nfs/dbraw/zinc/03/79/83/563037983.db2.gz	AKUPRYXQZYARQV-UHFFFAOYSA-N	1	1	437.521	4.910	1	10		IJCFMO
COc1cccc2c(Nc3ccc(NS(C)(=O)=O)cc3N(C)C)c3ccccc3[nH+]c12	ZINC000027732175	563046220	/nfs/dbraw/zinc/04/62/20/563046220.db2.gz	RKUBDCCTOSDWKU-UHFFFAOYSA-N	1	1	436.537	4.578	1	10		IJCFMO
CCS(=O)(=O)Nc1ccc(Nc2c3ccccc3[nH+]c3c(OC)cccc23)c(OC)c1	ZINC000026848043	563037725	/nfs/dbraw/zinc/03/77/25/563037725.db2.gz	OHMCPUYRADRRQR-UHFFFAOYSA-N	1	1	437.521	4.910	1	10		IJCFMO
CN(C)c1ccc(C[N@H+]2CC[C@@H](CNC(=O)c3cc(-c4ccccc4F)cs3)C2)cc1	ZINC000045192836	563123994	/nfs/dbraw/zinc/12/39/94/563123994.db2.gz	QIMRZWDGNJUPNF-IBGZPJMESA-N	1	1	437.584	4.872	1	10		IJCFMO
Oc1ccc2[nH]c(-c3ccc(F)cc3F)nc2c1C[NH+]1CCC(O)(c2ccccc2)CC1	ZINC000045188874	563123135	/nfs/dbraw/zinc/12/31/35/563123135.db2.gz	DSPPYUNBUZMQQS-UHFFFAOYSA-N	1	1	435.474	4.697	1	10		IJCFMO
COc1ccc(Br)c(C[C@H]2c3c(O)ccc(Br)c3CC[N@@H+]2C)c1	ZINC000013805170	563008409	/nfs/dbraw/zinc/00/84/09/563008409.db2.gz	IQBSBUKJNHJCGU-INIZCTEOSA-N	1	1	441.163	4.698	1	10		IJCFMO