smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
C[C@@H](N)C#Cc1cnc(Oc2ccc(Oc3ccccc3)cc2)s1	ZINC000053151250	214165766	/nfs/dbraw/zinc/16/57/66/214165766.db2.gz	XVFLFMHZTBIKTC-CQSZACIVSA-N	0	3	336.416	4.426	1	30		EIEFHN
CN(C)C1CSC(C#N)(c2c(Cl)cccc2Cl)SC1	ZINC000103190057	204066665	/nfs/dbraw/zinc/06/66/65/204066665.db2.gz	JRMVKJVJSREYRE-UHFFFAOYSA-N	0	3	333.309	4.080	1	30		EIEFHN
O=C1CC2(CCN(Cc3ccccc3)CC2)OC=C1c1ccccc1	ZINC000026296722	202141718	/nfs/dbraw/zinc/14/17/18/202141718.db2.gz	UOOUMAXCOWCDOB-UHFFFAOYSA-N	0	3	333.431	4.052	1	30		EIEFHN
CN1[C@@H]2CC[C@H]1CC(Oc1ccc(C#N)cc1)(c1ccc(F)cc1)C2	ZINC000028875989	202179100	/nfs/dbraw/zinc/17/91/00/202179100.db2.gz	VYWBQSPRDTZVQD-PMSBKCLSSA-N	0	3	336.410	4.228	1	30		EIEFHN
C[C@@H]1C[C@]2(C)C(=NCCN)Nc3ccccc3[C@@H]2N(C)c2ccccc21	ZINC000031853840	202211059	/nfs/dbraw/zinc/21/10/59/202211059.db2.gz	VBCPDQACTONVNF-PDXHDDNESA-N	0	3	348.494	4.160	1	30		EIEFHN
CO[C@]1(C#CC(C)(c2ccccc2)c2ccccc2)CN2CCC1CC2	ZINC000029047053	212650225	/nfs/dbraw/zinc/65/02/25/212650225.db2.gz	QUEZQOMBHXIFLS-XMMPIXPASA-N	0	3	345.486	4.107	1	30		EIEFHN
CN(C)C1CSC(C#N)(c2cc(Cl)cc(Cl)c2)SC1	ZINC000103191933	204065707	/nfs/dbraw/zinc/06/57/07/204065707.db2.gz	GHQXBUZLXUIAJJ-UHFFFAOYSA-N	0	3	333.309	4.080	1	30		EIEFHN
CC(=O)O[C@H]1CCCc2ccc(/N=C/N3CCc4ccccc4C3)cc21	ZINC000101103224	219116127	/nfs/dbraw/zinc/11/61/27/219116127.db2.gz	ASMHEURTLBOCKH-GQBVICOWSA-N	0	3	348.446	4.345	1	30		EIEFHN
CCCCCCCNC(=O)Oc1cccc2c1OC[C@@H]1CCN(C)[C@@H]21	ZINC000036286944	581093394	/nfs/dbraw/zinc/09/33/94/581093394.db2.gz	LCLQRXYSCAZUJT-MAUKXSAKSA-N	0	3	346.471	4.131	1	30		EIEFHN
CN(C)C1CSC(C#N)(c2ccc(Cl)c(Cl)c2)SC1	ZINC000103190056	219267662	/nfs/dbraw/zinc/26/76/62/219267662.db2.gz	NPRJQPNAKMSURV-UHFFFAOYSA-N	0	3	333.309	4.080	1	30		EIEFHN
CCCCCCCNC(=O)Oc1cccc2c1OC[C@H]1CCN(C)[C@H]21	ZINC000036286937	581093397	/nfs/dbraw/zinc/09/33/97/581093397.db2.gz	LCLQRXYSCAZUJT-QAPCUYQASA-N	0	3	346.471	4.131	1	30		EIEFHN
C=CCN1[C@@H]2CCC[C@H]1CC(OC(=O)Nc1cc(C)ccc1OC)C2	ZINC000040380097	213295016	/nfs/dbraw/zinc/29/50/16/213295016.db2.gz	PMGQZSWVRBLZRG-SJPCQFCGSA-N	0	3	344.455	4.124	1	30		EIEFHN
CCCCCCCCNC1=NC(C)(C)N=C(Nc2ccccc2)N1	ZINC000049872063	214034009	/nfs/dbraw/zinc/03/40/09/214034009.db2.gz	LTPBCTOTAQNIIY-UHFFFAOYSA-N	0	3	329.492	4.100	1	30		EIEFHN
C=CCN1[C@@H]2CCC[C@H]1CC(NC(=S)Nc1ccc(Cl)cc1)C2	ZINC000004887890	210313017	/nfs/dbraw/zinc/31/30/17/210313017.db2.gz	UUQVNTQDTJDZKT-ALOPSCKCSA-N	0	3	349.931	4.198	1	30		EIEFHN
CCCCCCCNC(=O)Oc1cccc2c1OC[C@H]1CCN(C)[C@@H]21	ZINC000036286940	581093429	/nfs/dbraw/zinc/09/34/29/581093429.db2.gz	LCLQRXYSCAZUJT-CRAIPNDOSA-N	0	3	346.471	4.131	1	30		EIEFHN
N#CC[C@H]1Cc2sccc2C2(CCN(Cc3ccccc3)CC2)O1	ZINC000053276478	214173997	/nfs/dbraw/zinc/17/39/97/214173997.db2.gz	JGZBONPCLIODFA-KRWDZBQOSA-N	0	3	338.476	4.094	1	30		EIEFHN
CCCCCCCCNc1ccc(C(=O)OCCN(C)C)cc1C	ZINC000073163207	216359638	/nfs/dbraw/zinc/35/96/38/216359638.db2.gz	GARPJKBFDCRJOZ-UHFFFAOYSA-N	0	3	334.504	4.486	1	30		EIEFHN
CCCCCCCNC(=O)Oc1cccc2c1OC[C@@H]1CCN(C)[C@H]21	ZINC000014947453	581093408	/nfs/dbraw/zinc/09/34/08/581093408.db2.gz	LCLQRXYSCAZUJT-YJBOKZPZSA-N	0	3	346.471	4.131	1	30		EIEFHN
NC1(C#Cc2ccc3c(c2)sc2ccccc2c3=O)CCCCC1	ZINC000061969065	214690401	/nfs/dbraw/zinc/69/04/01/214690401.db2.gz	SVBHMSCONHTYEU-UHFFFAOYSA-N	0	3	333.456	4.428	3	30		EIEFHN
Fc1ccc([C@@H]2CCNC/C2=N/OCc2ccccc2Cl)cc1	ZINC000066122878	215014598	/nfs/dbraw/zinc/01/45/98/215014598.db2.gz	PWWHZINPFBTHKF-NLFAIWHDSA-N	0	3	332.806	4.129	1	30		EIEFHN
CCCCCCCCNc1ccc(C(=O)OCCN(C)C)cc1F	ZINC000073163214	216359527	/nfs/dbraw/zinc/35/95/27/216359527.db2.gz	BXDQYCJSPCHLME-UHFFFAOYSA-N	0	3	338.467	4.317	1	30		EIEFHN
CC(=O)O[C@@H]1CCCc2ccc(/N=C/N3CCc4ccccc4C3)cc21	ZINC000101103222	219115817	/nfs/dbraw/zinc/11/58/17/219115817.db2.gz	ASMHEURTLBOCKH-WWOVWOHCSA-N	0	3	348.446	4.345	1	30		EIEFHN
Fc1ccc([C@H]2CCNC/C2=N\OCc2ccccc2Cl)cc1	ZINC000066124445	215014287	/nfs/dbraw/zinc/01/42/87/215014287.db2.gz	PWWHZINPFBTHKF-XEFZIOHMSA-N	0	3	332.806	4.129	1	30		EIEFHN
C[C@H](N)C#Cc1cnc(Oc2ccc(Oc3ccccc3)cc2)s1	ZINC000053151249	214166371	/nfs/dbraw/zinc/16/63/71/214166371.db2.gz	XVFLFMHZTBIKTC-AWEZNQCLSA-N	0	3	336.416	4.426	1	30		EIEFHN
Fc1ccc([C@H]2CCNC/C2=N/OCc2ccccc2Cl)cc1	ZINC000066122876	215014009	/nfs/dbraw/zinc/01/40/09/215014009.db2.gz	PWWHZINPFBTHKF-USCXLKSCSA-N	0	3	332.806	4.129	1	30		EIEFHN