smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
NN=C1c2cc(S(=O)(=O)NCCO)ccc2-c2ccc(S(=O)(=O)NCCO)cc21	ZINC000002997511	556578570	/nfs/dbraw/zinc/57/85/70/556578570.db2.gz	NJHOMEQJJJRFRZ-UHFFFAOYSA-N	0	0	440.503	-1.081	50	30		IAEARN
Nc1ncnc2c1[nH]c(=NN=C1C(=O)Nc3ccccc31)n2[C@H]1O[C@@H](CO)[C@H](O)[C@@H]1O	ZINC000008636785	556194756	/nfs/dbraw/zinc/19/47/56/556194756.db2.gz	CZQYXDXWAHPIKV-VUUOMBDGSA-N	0	0	426.393	-1.212	50	30		IAEARN
O=C(N=C1N[C@@H]2CS(=O)(=O)C[C@@H]2S1)C(=O)N=C1N[C@H]2CS(=O)(=O)C[C@H]2S1	ZINC000012174243	527661533	/nfs/dbraw/zinc/66/15/33/527661533.db2.gz	CBWAIUHJYUNBCD-SOSBWXJGSA-N	0	0	438.534	-2.244	50	30		IAEARN
CN(C)c1ccc(C=[NH+][N-]c2nc3c(nc(N)[nH]c3=O)n2[C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)cc1	ZINC000013425181	522134062	/nfs/dbraw/zinc/13/40/62/522134062.db2.gz	STHKNNLRWCJMPL-HRMQGMENSA-N	0	0	444.452	-1.175	50	30		IAEARN
OC[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)CN=Nc1nc(N2CCOCC2)nc(N2CCOCC2)n1	ZINC000013548732	527611830	/nfs/dbraw/zinc/61/18/30/527611830.db2.gz	ZLRJIWCKOYOIAS-JCNFIZDASA-N	0	0	443.461	-3.622	50	30		IAEARN
OC[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)CN=Nc1nc(N2CCCCC2)nc(N2CCCCC2)n1	ZINC000013548749	527612375	/nfs/dbraw/zinc/61/23/75/527612375.db2.gz	AFIGTVXPQVRFBQ-KFXCPAPYSA-N	0	0	439.517	-1.314	50	30		IAEARN
NC(=[NH2+])NCCC[C@H]([NH3+])C(=O)NCC(=O)N[C@@H](CC(=O)[O-])C(=O)N[C@@H](CS)C(=O)[O-]	ZINC000015721320	527124504	/nfs/dbraw/zinc/12/45/04/527124504.db2.gz	AEGSIYIIMVBZQU-CIUDSAMLSA-N	0	0	449.490	-4.058	50	30		IAEARN
Cn1c(N2CCCN(c3c(C#N)c(=O)n(C)c(=O)n3C)CC2)c(C#N)c(=O)n(C)c1=O	ZINC000026701203	568908139	/nfs/dbraw/zinc/90/81/39/568908139.db2.gz	YYJUFGLVDCWXKK-UHFFFAOYSA-N	0	0	426.437	-2.059	50	30		IAEARN
COc1cccc(CN=Nc2nc3c(nc(N)[nH]c3=O)n2[C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)c1O	ZINC000027475342	525772060	/nfs/dbraw/zinc/77/20/60/525772060.db2.gz	QOCJYGNFEFULSF-OKUBYXRUSA-N	0	0	447.408	-1.527	50	30	biogenic	IAEARN
Nc1nc2c(nc(N=NCc3ccc(O)cc3O)n2[C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)c(=O)[nH]1	ZINC000027475365	569214111	/nfs/dbraw/zinc/21/41/11/569214111.db2.gz	JALOBGCHOYFPIW-VFYPGDJOSA-N	0	0	433.381	-1.830	50	30	biogenic	IAEARN
O=C(N=C1N[C@@H]2CS(=O)(=O)C[C@@H]2S1)C(=O)N=C1N[C@@H]2CS(=O)(=O)C[C@@H]2S1	ZINC000027988231	527661697	/nfs/dbraw/zinc/66/16/97/527661697.db2.gz	CBWAIUHJYUNBCD-NGJRWZKOSA-N	0	0	438.534	-2.244	50	30		IAEARN
O=C(N=C1N[C@@H]2CS(=O)(=O)C[C@@H]2S1)C(=O)N=C1N[C@H]2CS(=O)(=O)C[C@@H]2S1	ZINC000027988237	569405316	/nfs/dbraw/zinc/40/53/16/569405316.db2.gz	CBWAIUHJYUNBCD-YWIQKCBGSA-N	0	0	438.534	-2.244	50	30		IAEARN
O=C(N=C1N[C@@H]2CS(=O)(=O)C[C@@H]2S1)C(=O)N=C1N[C@@H]2CS(=O)(=O)C[C@H]2S1	ZINC000027988241	527661681	/nfs/dbraw/zinc/66/16/81/527661681.db2.gz	CBWAIUHJYUNBCD-XUTVFYLZSA-N	0	0	438.534	-2.244	50	30		IAEARN
Cn1c(N)c(C(=O)CN2CCN(S(=O)(=O)c3ccccc3C#N)CC2)c(=O)n(C)c1=O	ZINC000034875438	527072234	/nfs/dbraw/zinc/07/22/34/527072234.db2.gz	FKHYZDBSIPOQHE-UHFFFAOYSA-N	0	0	446.489	-1.273	50	30		IAEARN
C#CCN1CCN(C(=O)CN2CCN(CC(=O)N3CCN(CC#C)CC3)[C@H](C)C2)CC1	ZINC000072309103	556569361	/nfs/dbraw/zinc/56/93/61/556569361.db2.gz	GNJSNGOUFQNYMB-OAQYLSRUSA-N	0	0	428.581	-1.453	50	30		IAEARN
C#CCN1CCN(C(=O)CN2CCN(CC(=O)N3CCN(CC#C)CC3)[C@@H](C)C2)CC1	ZINC000072309104	556569417	/nfs/dbraw/zinc/56/94/17/556569417.db2.gz	GNJSNGOUFQNYMB-NRFANRHFSA-N	0	0	428.581	-1.453	50	30		IAEARN
O=C(OCCS(=O)(=O)CCOC(=O)ON1C(=O)CCC1=O)ON1C(=O)CCC1=O	ZINC000072399478	526419619	/nfs/dbraw/zinc/41/96/19/526419619.db2.gz	XUDGDVPXDYGCTG-UHFFFAOYSA-N	0	0	436.351	-1.164	50	30	in-vitro	IAEARN
OC[C@H](O)[C@H](O)[C@H](O)[C@H](O)CN=Nc1nc(N2CCOCC2)nc(N2CCOCC2)n1	ZINC000101107877	527611894	/nfs/dbraw/zinc/61/18/94/527611894.db2.gz	ZLRJIWCKOYOIAS-HVFKTWKQSA-N	0	0	443.461	-3.622	50	30		IAEARN
CN(C)c1ccc(C=[NH+][N-]c2nc3c(nc(N)[nH]c3=O)n2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)cc1	ZINC000102964465	1067666654	/nfs/dbraw/zinc/66/66/54/1067666654.db2.gz	STHKNNLRWCJMPL-GYTCPYCISA-N	0	0	444.452	-1.175	50	30		IAEARN
COc1cccc(CN=Nc2nc3c(nc(N)[nH]c3=O)n2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c1O	ZINC000102965106	557414306	/nfs/dbraw/zinc/41/43/06/557414306.db2.gz	QOCJYGNFEFULSF-UGISDXAGSA-N	0	0	447.408	-1.527	50	30	biogenic	IAEARN
Nc1nc2c(nc(N=NCc3ccc(O)cc3O)n2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]1	ZINC000102965111	557414224	/nfs/dbraw/zinc/41/42/24/557414224.db2.gz	JALOBGCHOYFPIW-PNQWPSOESA-N	0	0	433.381	-1.830	50	30	biogenic	IAEARN
O=C(CCN1C(=O)C=CC1=O)NCCOCCOCCC(=O)ON1C(=O)CCC1=O	ZINC000103690404	557317956	/nfs/dbraw/zinc/31/79/56/557317956.db2.gz	TZPDZOJURBVWHS-UHFFFAOYSA-N	0	0	425.394	-1.552	50	30		IAEARN
OC[C@H](O)[C@H](O)[C@H](O)[C@H](O)CN=Nc1nc(N2CCCCC2)nc(N2CCCCC2)n1	ZINC000108538255	557543302	/nfs/dbraw/zinc/54/33/02/557543302.db2.gz	AFIGTVXPQVRFBQ-ZFJXNGOKSA-N	0	0	439.517	-1.314	50	30		IAEARN
OC[C@H](O)[C@H](O)[C@H](O)[C@@H](O)CN=Nc1nc(N2CCCCC2)nc(N2CCCCC2)n1	ZINC000245226521	557849523	/nfs/dbraw/zinc/84/95/23/557849523.db2.gz	AFIGTVXPQVRFBQ-GYSSQOPKSA-N	0	0	439.517	-1.314	50	30		IAEARN
OC[C@H](O)[C@H](O)[C@@H](O)[C@H](O)CN=Nc1nc(N2CCCCC2)nc(N2CCCCC2)n1	ZINC000245226522	557849525	/nfs/dbraw/zinc/84/95/25/557849525.db2.gz	AFIGTVXPQVRFBQ-VNRGFKCMSA-N	0	0	439.517	-1.314	50	30		IAEARN
OC[C@H](O)[C@H](O)[C@@H](O)[C@H](O)CN=Nc1nc(N2CCOCC2)nc(N2CCOCC2)n1	ZINC000245227094	557849699	/nfs/dbraw/zinc/84/96/99/557849699.db2.gz	ZLRJIWCKOYOIAS-CEXAZEEWSA-N	0	0	443.461	-3.622	50	30		IAEARN
OC[C@H](O)[C@H](O)[C@H](O)[C@@H](O)CN=Nc1nc(N2CCOCC2)nc(N2CCOCC2)n1	ZINC000245227095	557849695	/nfs/dbraw/zinc/84/96/95/557849695.db2.gz	ZLRJIWCKOYOIAS-MCSXDFLUSA-N	0	0	443.461	-3.622	50	30		IAEARN
Nc1nc2c(nc(N=NCc3ccc(O)cc3O)n2[C@@H]2O[C@H](CO)[C@H](O)[C@@H]2O)c(=O)[nH]1	ZINC000253498336	569283167	/nfs/dbraw/zinc/28/31/67/569283167.db2.gz	JALOBGCHOYFPIW-GTAKBIQLSA-N	0	0	433.381	-1.417	50	30		IAEARN
Nc1nc2c(nc(N=NCc3ccc(O)cc3O)n2[C@@H]2O[C@H](CO)[C@H](O)[C@H]2O)c(=O)[nH]1	ZINC000253498337	569283211	/nfs/dbraw/zinc/28/32/11/569283211.db2.gz	JALOBGCHOYFPIW-HCTVZOBASA-N	0	0	433.381	-1.417	50	30		IAEARN
COc1cccc(CN=Nc2nc3c(nc(N)[nH]c3=O)n2[C@@H]2O[C@H](CO)[C@H](O)[C@@H]2O)c1O	ZINC000253498360	569283144	/nfs/dbraw/zinc/28/31/44/569283144.db2.gz	QOCJYGNFEFULSF-CQDOYJCWSA-N	0	0	447.408	-1.114	50	30		IAEARN
COc1cccc(CN=Nc2nc3c(nc(N)[nH]c3=O)n2[C@@H]2O[C@H](CO)[C@H](O)[C@H]2O)c1O	ZINC000253498361	569283198	/nfs/dbraw/zinc/28/31/98/569283198.db2.gz	QOCJYGNFEFULSF-XQWVBHQHSA-N	0	0	447.408	-1.114	50	30		IAEARN
C#CCNC(=O)CC(=O)N1CCC(=O)NCCN(c2nc3c(cnn3C)c(=O)[nH]2)CC1	ZINC000952880091	1068061288	/nfs/dbraw/zinc/06/12/88/1068061288.db2.gz	MTAAVSXBIATFAX-UHFFFAOYSA-N	0	0	428.453	-1.637	50	30		IAEARN