smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
COc1ccc(/C=N/CCN[C@@H]2CS(=O)(=O)C[C@@H]2O)cc1	ZINC000005675672	181270783	/nfs/dbraw/zinc/27/07/83/181270783.db2.gz	UEBBJZIYEFEEKJ-IJEKBPOVSA-N	0	1	312.391	-0.138	40	30		DBEBMN
C=CCN1CCN(C)C(=O)[C@@]12CCN(C(=O)c1cnc[nH]1)C2	ZINC000096229590	378343045	/nfs/dbraw/zinc/34/30/45/378343045.db2.gz	RHAKUVMONNGZKY-HNNXBMFYSA-N	0	1	303.366	-0.046	40	30		DBEBMN
CN(C)/C=N/c1ncnc2c1ccn2[C@@H]1O[C@@H](CO)[C@@H](O)[C@H]1O	ZINC000104130889	392500515	/nfs/dbraw/zinc/50/05/15/392500515.db2.gz	LDLDEZLDBGHBCJ-OISVLCPZSA-N	0	1	321.337	-0.736	40	30		DBEBMN
COc1ccc(/C=N/CCN[C@H]2CS(=O)(=O)C[C@H]2O)cc1	ZINC000005675680	181270872	/nfs/dbraw/zinc/27/08/72/181270872.db2.gz	UEBBJZIYEFEEKJ-ADFWIADRSA-N	0	1	312.391	-0.138	40	30		DBEBMN
COc1ccc(/C=N/CCN[C@@H]2CS(=O)(=O)C[C@H]2O)cc1	ZINC000005675674	181270585	/nfs/dbraw/zinc/27/05/85/181270585.db2.gz	UEBBJZIYEFEEKJ-RNRBBCFGSA-N	0	1	312.391	-0.138	40	30		DBEBMN
Cn1cc2c(=O)n(OS(=O)(=O)c3ccccc3)c(=O)nc-2[nH]1	ZINC000001668131	374241180	/nfs/dbraw/zinc/24/11/80/374241180.db2.gz	IGCGKYJMDSKNSM-UHFFFAOYSA-N	0	1	322.302	-0.808	40	30		DBEBMN
CCOC(=O)[C@H](C#N)N=Nc1nc2c([nH]1)n(C)c(=O)n(C)c2=O	ZINC000104365315	392499885	/nfs/dbraw/zinc/49/98/85/392499885.db2.gz	HGMWTVYWFUZTTA-HAZMGAAASA-N	0	1	319.281	-0.501	40	30		DBEBMN
CCOC(=O)[C@H](C#N)N=Nc1nc2c([nH]1)n(C)c(=O)n(C)c2=O	ZINC000104365321	392499945	/nfs/dbraw/zinc/49/99/45/392499945.db2.gz	HGMWTVYWFUZTTA-ZKPKCDEPSA-N	0	1	319.281	-0.501	40	30		DBEBMN
CCOC(=O)[C@@H](C#N)N=Nc1nc2c([nH]1)n(C)c(=O)n(C)c2=O	ZINC000104365307	392500488	/nfs/dbraw/zinc/50/04/88/392500488.db2.gz	HGMWTVYWFUZTTA-QOWXIMMFSA-N	0	1	319.281	-0.501	40	30		DBEBMN
COc1c(O)ccc(CN=Nc2nnc(C)n2N)c1[N+](=O)[O-]	ZINC000408720007	412428992	/nfs/dbraw/zinc/42/89/92/412428992.db2.gz	IQNLYQWXORKVPR-WLRTZDKTSA-N	0	1	307.270	0.369	40	30		DBEBMN
CN(C)/C=N/c1ncnc2c1ccn2[C@H]1O[C@@H](CO)[C@@H](O)[C@H]1O	ZINC000104130881	392500029	/nfs/dbraw/zinc/50/00/29/392500029.db2.gz	LDLDEZLDBGHBCJ-WVZJJPGRSA-N	0	1	321.337	-0.736	40	30		DBEBMN
Cc1cc(C(=O)N2CC[C@]3(C2)C(=O)N(C)CCN3CC#N)n[nH]1	ZINC000096076936	374845714	/nfs/dbraw/zinc/84/57/14/374845714.db2.gz	RJKIGYKAOFVAHW-HNNXBMFYSA-N	0	1	316.365	-0.400	40	30		DBEBMN
O=C1NC(=O)C(C=NNc2nc3ccccc3c(=O)[nH]2)C(=O)N1	ZINC000006424138	544676425	/nfs/dbraw/zinc/67/64/25/544676425.db2.gz	HKGPUCKTQBRDJU-LHHJGKSTSA-N	0	1	314.261	-0.549	40	30		DBEBMN
COCC(=O)NC[C@H]1OC[C@@H](NCc2cccc(C#N)c2)[C@@H]1O	ZINC000077264157	191682407	/nfs/dbraw/zinc/68/24/07/191682407.db2.gz	LQJWRBXHQCORRD-FMKPAKJESA-N	0	1	319.361	-0.461	40	30	biogenic,in-vitro	DBEBMN
CN(C)/C=N\c1ncnc2c1ccn2[C@H]1O[C@@H](CO)[C@@H](O)[C@H]1O	ZINC000104130877	392497226	/nfs/dbraw/zinc/49/72/26/392497226.db2.gz	LDLDEZLDBGHBCJ-GFVKSLLWSA-N	0	1	321.337	-0.736	40	30		DBEBMN
NC(=S)NNC=C1C(=O)NC(=S)N(c2ccccc2)C1=O	ZINC000408741621	283396486	/nfs/dbraw/zinc/39/64/86/283396486.db2.gz	RAZMLGZWIJAZBA-RWNYKPJXSA-N	0	1	321.387	-0.131	40	30		DBEBMN
C=CCN1C(=O)C(=CNN2CCN(C)CC2)C(=O)NC1=S	ZINC000002383376	977394281	/nfs/dbraw/zinc/39/42/81/977394281.db2.gz	BEDZYUPNIFFLQD-KTKRTIGZSA-N	0	1	309.395	-0.108	40	30		DBEBMN
C=CCN1CCN(C)C(=O)[C@]12CCN(C(=O)c1cnc[nH]1)C2	ZINC000096229591	378342990	/nfs/dbraw/zinc/34/29/90/378342990.db2.gz	RHAKUVMONNGZKY-OAHLLOKOSA-N	0	1	303.366	-0.046	40	30		DBEBMN
C=CCNC(=O)N[C@@H]1[C@H]2CO[C@H](O2)[C@H](N2CCCCC2)[C@H]1O	ZINC000012529633	377765249	/nfs/dbraw/zinc/76/52/49/377765249.db2.gz	HELOVOHLRNBYAG-XGFWRYKXSA-N	0	1	311.382	-0.189	40	30	biogenic,in-vitro	DBEBMN
Cc1cc(C(=O)N2CC[C@@]3(C2)C(=O)N(C)CCN3CC#N)n[nH]1	ZINC000096076935	193525827	/nfs/dbraw/zinc/52/58/27/193525827.db2.gz	RJKIGYKAOFVAHW-OAHLLOKOSA-N	0	1	316.365	-0.400	40	30		DBEBMN
CN(C)/C=N\c1ncnc2c1ccn2[C@@H]1O[C@@H](CO)[C@@H](O)[C@H]1O	ZINC000104130885	392499649	/nfs/dbraw/zinc/49/96/49/392499649.db2.gz	LDLDEZLDBGHBCJ-HLJCIKGLSA-N	0	1	321.337	-0.736	40	30		DBEBMN
NC(=S)NNC=C1C(=O)NC(=S)N(c2ccccc2)C1=O	ZINC000408741620	283396602	/nfs/dbraw/zinc/39/66/02/283396602.db2.gz	RAZMLGZWIJAZBA-RQTLQMQPSA-N	0	1	321.387	-0.131	40	30		DBEBMN
CCOC(=O)[C@@H](C#N)N=Nc1nc2c([nH]1)n(C)c(=O)n(C)c2=O	ZINC000104365312	392499962	/nfs/dbraw/zinc/49/99/62/392499962.db2.gz	HGMWTVYWFUZTTA-NEQCHNERSA-N	0	1	319.281	-0.501	40	30		DBEBMN
COc1ccc(/C=N/CCN[C@H]2CS(=O)(=O)C[C@@H]2O)cc1	ZINC000005675679	392711531	/nfs/dbraw/zinc/71/15/31/392711531.db2.gz	UEBBJZIYEFEEKJ-WNMQVZLMSA-N	0	1	312.391	-0.138	40	30		DBEBMN