smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
O=C(NCC[NH+]1CCN(c2ccccc2F)CC1)c1cccn2c(=O)c3ccccc3nc12	ZINC000058013918	563143260	/nfs/dbraw/zinc/14/32/60/563143260.db2.gz	QVXQFSMZRSYKHZ-UHFFFAOYSA-N	1	2	445.498	2.539	40	5		IFBBLO
Cc1cc([N+](=O)[O-])ccc1N1C(=O)[C@@H]2[C@H]3CCC[N@@H+]3[C@H](C(=O)c3ccc(F)cc3)[C@H]2C1=O	ZINC000217586205	569449353	/nfs/dbraw/zinc/44/93/53/569449353.db2.gz	WIQMGZPVMIKVIS-ZRNYENFQSA-N	1	2	437.427	2.877	40	5		IFBBLO
Cc1cc([N+](=O)[O-])ccc1N1C(=O)[C@@H]2[C@H]3CCC[N@H+]3[C@H](C(=O)c3ccc(F)cc3)[C@H]2C1=O	ZINC000217586205	569449354	/nfs/dbraw/zinc/44/93/54/569449354.db2.gz	WIQMGZPVMIKVIS-ZRNYENFQSA-N	1	2	437.427	2.877	40	5		IFBBLO
COc1ccc(NC(=O)C[NH+]2CCC(NC(=O)Nc3ccc(F)cc3)CC2)c([N+](=O)[O-])c1	ZINC000012644380	524492936	/nfs/dbraw/zinc/49/29/36/524492936.db2.gz	GAIMGSAPHNKZCA-UHFFFAOYSA-N	1	2	445.451	2.967	40	5		IFBBLO
O=C(CSCc1ccc([N+](=O)[O-])cc1)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1	ZINC000409024808	556925299	/nfs/dbraw/zinc/92/52/99/556925299.db2.gz	HOEJUKCJBIEIQW-UHFFFAOYSA-N	1	2	429.498	2.901	40	5		IFBBLO
COc1cc([C@H]2[C@H]3SC(=[NH2+])NC3=NN2c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])ccc1O	ZINC000016196031	568872466	/nfs/dbraw/zinc/87/24/66/568872466.db2.gz	AJGNHEZSJSKDCB-LSDHHAIUSA-N	1	2	430.402	2.522	40	5		IFBBLO
COc1ccc([N+](=O)[O-])cc1N1C(=O)[C@@H]2[C@H](C1=O)[C@H]1CCC[N@@H+]1[C@@H]2C(=O)c1ccc(C)cc1	ZINC000009486891	569296719	/nfs/dbraw/zinc/29/67/19/569296719.db2.gz	XRFUZDGZJQPXTQ-OTNPHJDUSA-N	1	2	449.463	2.747	40	5		IFBBLO
COc1ccc([N+](=O)[O-])cc1N1C(=O)[C@@H]2[C@H](C1=O)[C@H]1CCC[N@H+]1[C@@H]2C(=O)c1ccc(C)cc1	ZINC000009486891	569296720	/nfs/dbraw/zinc/29/67/20/569296720.db2.gz	XRFUZDGZJQPXTQ-OTNPHJDUSA-N	1	2	449.463	2.747	40	5		IFBBLO
COc1cccc(NC(=O)NC2CC[NH+](CC(=O)Nc3ccccc3[N+](=O)[O-])CC2)c1	ZINC000012644366	526192178	/nfs/dbraw/zinc/19/21/78/526192178.db2.gz	SYKXUNIEZREANR-UHFFFAOYSA-N	1	2	427.461	2.828	40	5		IFBBLO
COc1ccc([N+](=O)[O-])cc1N1C(=O)[C@@H]2[C@H]3CCC[N@@H+]3[C@@H](C(=O)c3ccc(C)cc3)[C@H]2C1=O	ZINC000013555997	556697406	/nfs/dbraw/zinc/69/74/06/556697406.db2.gz	XRFUZDGZJQPXTQ-RZXSNQJFSA-N	1	2	449.463	2.747	40	5		IFBBLO
COc1ccc([N+](=O)[O-])cc1N1C(=O)[C@@H]2[C@H]3CCC[N@H+]3[C@@H](C(=O)c3ccc(C)cc3)[C@H]2C1=O	ZINC000013555997	556697409	/nfs/dbraw/zinc/69/74/09/556697409.db2.gz	XRFUZDGZJQPXTQ-RZXSNQJFSA-N	1	2	449.463	2.747	40	5		IFBBLO
COCC(=O)Nc1ccc(-c2noc([C@@H]3CCC[N@@H+]3Cc3ccc([N+](=O)[O-])cc3)n2)cn1	ZINC000035425667	522782517	/nfs/dbraw/zinc/78/25/17/522782517.db2.gz	HUFYNKLLYRCSHI-KRWDZBQOSA-N	1	2	438.444	2.962	40	5	biogenic,in-vitro	IFBBLO
COCC(=O)Nc1ccc(-c2noc([C@@H]3CCC[N@H+]3Cc3ccc([N+](=O)[O-])cc3)n2)cn1	ZINC000035425667	522782524	/nfs/dbraw/zinc/78/25/24/522782524.db2.gz	HUFYNKLLYRCSHI-KRWDZBQOSA-N	1	2	438.444	2.962	40	5	biogenic,in-vitro	IFBBLO
Cc1cc([N+](=O)[O-])ccc1N1C(=O)[C@@H]2[C@H](C1=O)[C@H]1CCC[N@@H+]1[C@@H]2C(=O)c1ccc(F)cc1	ZINC000101336475	557274135	/nfs/dbraw/zinc/27/41/35/557274135.db2.gz	WIQMGZPVMIKVIS-WTGUMLROSA-N	1	2	437.427	2.877	40	5		IFBBLO
Cc1cc([N+](=O)[O-])ccc1N1C(=O)[C@@H]2[C@H](C1=O)[C@H]1CCC[N@H+]1[C@@H]2C(=O)c1ccc(F)cc1	ZINC000101336475	557274138	/nfs/dbraw/zinc/27/41/38/557274138.db2.gz	WIQMGZPVMIKVIS-WTGUMLROSA-N	1	2	437.427	2.877	40	5		IFBBLO
O=[N+]([O-])c1cccc(CNc2cc(-c3cccc(OC(F)(F)F)c3)[nH+]c(NCCO)n2)c1	ZINC000329007196	569321852	/nfs/dbraw/zinc/32/18/52/569321852.db2.gz	LIOUZTWMUAYOJF-UHFFFAOYSA-N	1	2	449.389	2.811	40	5		IFBBLO
COc1ccc([N+](=O)[O-])cc1N1C(=O)[C@H]2[C@H]3CCC[N@@H+]3[C@H](C(=O)c3ccc(C)cc3)[C@@H]2C1=O	ZINC000217579507	569449135	/nfs/dbraw/zinc/44/91/35/569449135.db2.gz	XRFUZDGZJQPXTQ-RCOXNQKVSA-N	1	2	449.463	2.747	40	5		IFBBLO
COc1ccc([N+](=O)[O-])cc1N1C(=O)[C@H]2[C@H]3CCC[N@H+]3[C@H](C(=O)c3ccc(C)cc3)[C@@H]2C1=O	ZINC000217579507	569449136	/nfs/dbraw/zinc/44/91/36/569449136.db2.gz	XRFUZDGZJQPXTQ-RCOXNQKVSA-N	1	2	449.463	2.747	40	5		IFBBLO
O=C(C[NH+]1CCC(C(=O)c2ccc3c(c2)OCCO3)CC1)Nc1cccc([N+](=O)[O-])c1	ZINC000001336441	568780425	/nfs/dbraw/zinc/78/04/25/568780425.db2.gz	VDBOLQNNJPEMLU-UHFFFAOYSA-N	1	2	425.441	2.899	40	5		IFBBLO
COc1cc([C@@H]2[C@@H]3SC(=[NH2+])NC3=NN2c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])ccc1O	ZINC000136607996	556822654	/nfs/dbraw/zinc/82/26/54/556822654.db2.gz	AJGNHEZSJSKDCB-CABCVRRESA-N	1	2	430.402	2.522	40	5		IFBBLO
COc1ccc(C(=O)NC(=S)Nc2ccc(C[NH+]3CCOCC3)cc2)cc1[N+](=O)[O-]	ZINC000016227698	568873882	/nfs/dbraw/zinc/87/38/82/568873882.db2.gz	WILVFOVSJXOOJL-UHFFFAOYSA-N	1	2	430.486	2.562	40	5		IFBBLO
CCOc1ccc(C(=O)NC(=S)Nc2ccc(C[NH+]3CCOCC3)cc2)cc1[N+](=O)[O-]	ZINC000016693005	568938184	/nfs/dbraw/zinc/93/81/84/568938184.db2.gz	LXWYTKLTFIXKRP-UHFFFAOYSA-N	1	2	444.513	2.953	40	5		IFBBLO
COc1ccc([N+](=O)[O-])cc1N1C(=O)[C@H]2[C@H](C(=O)c3ccc(C)cc3)[N@H+]3CCC[C@@H]3[C@H]2C1=O	ZINC000009486892	569296821	/nfs/dbraw/zinc/29/68/21/569296821.db2.gz	XRFUZDGZJQPXTQ-QYRPDUKASA-N	1	2	449.463	2.747	40	5		IFBBLO
COc1ccc([N+](=O)[O-])cc1N1C(=O)[C@H]2[C@H](C(=O)c3ccc(C)cc3)[N@@H+]3CCC[C@@H]3[C@H]2C1=O	ZINC000009486892	569296823	/nfs/dbraw/zinc/29/68/23/569296823.db2.gz	XRFUZDGZJQPXTQ-QYRPDUKASA-N	1	2	449.463	2.747	40	5		IFBBLO
Cc1cc([N+](=O)[O-])ccc1N1C(=O)[C@@H]2[C@H](C1=O)[C@@H]1CCC[N@@H+]1[C@@H]2C(=O)c1ccc(F)cc1	ZINC000101336469	557274088	/nfs/dbraw/zinc/27/40/88/557274088.db2.gz	WIQMGZPVMIKVIS-NMLBUPMWSA-N	1	2	437.427	2.877	40	5		IFBBLO
Cc1cc([N+](=O)[O-])ccc1N1C(=O)[C@@H]2[C@H](C1=O)[C@@H]1CCC[N@H+]1[C@@H]2C(=O)c1ccc(F)cc1	ZINC000101336469	557274092	/nfs/dbraw/zinc/27/40/92/557274092.db2.gz	WIQMGZPVMIKVIS-NMLBUPMWSA-N	1	2	437.427	2.877	40	5		IFBBLO
COc1ccc(NC(=O)C2=C(C)[NH+]=C3N=CNN3[C@H]2c2cccc([N+](=O)[O-])c2)c(OC)c1	ZINC000408557570	557416562	/nfs/dbraw/zinc/41/65/62/557416562.db2.gz	OUAXGVYXSUBIPR-IBGZPJMESA-N	1	2	436.428	2.784	40	5		IFBBLO
COc1ccc([N+](=O)[O-])cc1N1C(=O)[C@@H]2[C@H](C(C)=O)[N@H+]3C=Cc4ccccc4[C@@H]3[C@H]2C1=O	ZINC000103966662	557443070	/nfs/dbraw/zinc/44/30/70/557443070.db2.gz	UPBYRKFPAKVBFS-XSDIEEQYSA-N	1	2	433.420	2.708	40	5		IFBBLO
COc1ccc([N+](=O)[O-])cc1N1C(=O)[C@@H]2[C@H](C(C)=O)[N@@H+]3C=Cc4ccccc4[C@@H]3[C@H]2C1=O	ZINC000103966662	557443072	/nfs/dbraw/zinc/44/30/72/557443072.db2.gz	UPBYRKFPAKVBFS-XSDIEEQYSA-N	1	2	433.420	2.708	40	5		IFBBLO
CCn1c2ccccc2[nH+]c1N1CCN(CC(=O)Nc2ccc(OC)cc2[N+](=O)[O-])CC1	ZINC000012639950	523287620	/nfs/dbraw/zinc/28/76/20/523287620.db2.gz	PCLBWLRZGMWJOI-UHFFFAOYSA-N	1	2	438.488	2.734	40	5		IFBBLO
CCOc1c(O)ccc([C@H]2Nc3ccccc3-c3c(=O)[nH]c(SC)n[n+]32)c1[N+](=O)[O-]	ZINC000261362828	568733031	/nfs/dbraw/zinc/73/30/31/568733031.db2.gz	MPBIAYHLZUSVPN-KRWDZBQOSA-O	1	2	428.450	2.844	40	5		IFBBLO
CCOc1c(O)ccc([C@@H]2Nc3ccccc3-c3c(=O)[nH]c(SC)n[n+]32)c1[N+](=O)[O-]	ZINC000261362829	568733048	/nfs/dbraw/zinc/73/30/48/568733048.db2.gz	MPBIAYHLZUSVPN-QGZVFWFLSA-O	1	2	428.450	2.844	40	5		IFBBLO
Cc1cc([N+](=O)[O-])ccc1N1C(=O)[C@@H]2[C@@H](C1=O)[C@@H](C(=O)c1ccc(F)cc1)[N@H+]1CCC[C@@H]21	ZINC000036322414	569000703	/nfs/dbraw/zinc/00/07/03/569000703.db2.gz	WIQMGZPVMIKVIS-HAGHYFMRSA-N	1	2	437.427	2.877	40	5		IFBBLO
Cc1cc([N+](=O)[O-])ccc1N1C(=O)[C@@H]2[C@@H](C1=O)[C@@H](C(=O)c1ccc(F)cc1)[N@@H+]1CCC[C@@H]21	ZINC000036322414	569000706	/nfs/dbraw/zinc/00/07/06/569000706.db2.gz	WIQMGZPVMIKVIS-HAGHYFMRSA-N	1	2	437.427	2.877	40	5		IFBBLO
O=[N+]([O-])c1ccc(CNc2cc(-c3cccc(OC(F)(F)F)c3)[nH+]c(NCCO)n2)cc1	ZINC000329002907	569321701	/nfs/dbraw/zinc/32/17/01/569321701.db2.gz	KKQRWQJKISJGCJ-UHFFFAOYSA-N	1	2	449.389	2.811	40	5		IFBBLO
COc1ccc([N+](=O)[O-])cc1N1C(=O)[C@H]2[C@H](C1=O)[C@H]1c3ccccc3C=C[N@@H+]1[C@@H]2C(C)=O	ZINC000009333958	555557074	/nfs/dbraw/zinc/55/70/74/555557074.db2.gz	UPBYRKFPAKVBFS-UWHLTILDSA-N	1	2	433.420	2.708	40	5		IFBBLO
COc1ccc([N+](=O)[O-])cc1N1C(=O)[C@H]2[C@H](C1=O)[C@H]1c3ccccc3C=C[N@H+]1[C@@H]2C(C)=O	ZINC000009333958	555557077	/nfs/dbraw/zinc/55/70/77/555557077.db2.gz	UPBYRKFPAKVBFS-UWHLTILDSA-N	1	2	433.420	2.708	40	5		IFBBLO
COc1ccc([N+](=O)[O-])cc1[C@@H]1N(C(C)=O)c2ccccc2-c2c(=O)[nH]c(SC)n[n+]21	ZINC000261364702	568733376	/nfs/dbraw/zinc/73/33/76/568733376.db2.gz	NAXCDMBOCCBOEI-LJQANCHMSA-O	1	2	440.461	2.689	40	5		IFBBLO
COc1ccc([N+](=O)[O-])cc1[C@H]1N(C(C)=O)c2ccccc2-c2c(=O)[nH]c(SC)n[n+]21	ZINC000261364701	568733527	/nfs/dbraw/zinc/73/35/27/568733527.db2.gz	NAXCDMBOCCBOEI-IBGZPJMESA-O	1	2	440.461	2.689	40	5		IFBBLO
COc1ccc([N+](=O)[O-])cc1N1C(=O)[C@@H]2[C@H]3CCC[N@@H+]3[C@H](C(=O)c3ccc(C)cc3)[C@H]2C1=O	ZINC000036322323	569000620	/nfs/dbraw/zinc/00/06/20/569000620.db2.gz	XRFUZDGZJQPXTQ-DBOLQNLKSA-N	1	2	449.463	2.747	40	5		IFBBLO
COc1ccc([N+](=O)[O-])cc1N1C(=O)[C@@H]2[C@H]3CCC[N@H+]3[C@H](C(=O)c3ccc(C)cc3)[C@H]2C1=O	ZINC000036322323	569000621	/nfs/dbraw/zinc/00/06/21/569000621.db2.gz	XRFUZDGZJQPXTQ-DBOLQNLKSA-N	1	2	449.463	2.747	40	5		IFBBLO
Cc1cc([N+](=O)[O-])ccc1N1C(=O)[C@@H]2[C@H]3CCC[N@@H+]3[C@@H](C(=O)c3ccc(F)cc3)[C@H]2C1=O	ZINC000217586113	569449336	/nfs/dbraw/zinc/44/93/36/569449336.db2.gz	WIQMGZPVMIKVIS-YSTOQKLRSA-N	1	2	437.427	2.877	40	5		IFBBLO
Cc1cc([N+](=O)[O-])ccc1N1C(=O)[C@@H]2[C@H]3CCC[N@H+]3[C@@H](C(=O)c3ccc(F)cc3)[C@H]2C1=O	ZINC000217586113	569449337	/nfs/dbraw/zinc/44/93/37/569449337.db2.gz	WIQMGZPVMIKVIS-YSTOQKLRSA-N	1	2	437.427	2.877	40	5		IFBBLO
CCOc1ccc(C(=O)NC2CC[NH+](CC(=O)Nc3cccc([N+](=O)[O-])c3)CC2)cc1	ZINC000012644399	520904693	/nfs/dbraw/zinc/90/46/93/520904693.db2.gz	QYRJEWVYGOCICH-UHFFFAOYSA-N	1	2	426.473	2.826	40	5		IFBBLO
O=c1c2cc3c(ccn(-c4cccc(Cl)c4)c3=O)nc2ccn1CC[NH+]1CCOCC1	ZINC000038829005	556620790	/nfs/dbraw/zinc/62/07/90/556620790.db2.gz	GHROFDLAPJJKRB-UHFFFAOYSA-N	1	2	436.899	2.686	40	5		IFBBLO
Cc1cc([N+](=O)[O-])ccc1NC(=O)[C@H](C)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1	ZINC000013562863	556697427	/nfs/dbraw/zinc/69/74/27/556697427.db2.gz	WPIQRBJCALAPSY-INIZCTEOSA-N	1	2	426.473	2.777	40	5		IFBBLO
CCSc1n[n+]2c(c(=O)[nH]1)-c1ccccc1N[C@H]2c1ccc(O)c(OC)c1[N+](=O)[O-]	ZINC000261361633	569315645	/nfs/dbraw/zinc/31/56/45/569315645.db2.gz	AHGZILGXRIYPSB-QGZVFWFLSA-O	1	2	428.450	2.844	40	5		IFBBLO
O=[N+]([O-])c1ccccc1CNc1cc(-c2cccc(OC(F)(F)F)c2)[nH+]c(NCCO)n1	ZINC000328991983	569321713	/nfs/dbraw/zinc/32/17/13/569321713.db2.gz	IUMMKRGMMGLXLU-UHFFFAOYSA-N	1	2	449.389	2.811	40	5		IFBBLO
COc1cc([C@@H]2[C@H]3SC(=[NH2+])NC3=NN2c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])ccc1O	ZINC000016196029	556590432	/nfs/dbraw/zinc/59/04/32/556590432.db2.gz	AJGNHEZSJSKDCB-HUUCEWRRSA-N	1	2	430.402	2.522	40	5		IFBBLO
Cc1cc([N+](=O)[O-])ccc1NC(=O)[C@@H](C)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1	ZINC000013562861	556697385	/nfs/dbraw/zinc/69/73/85/556697385.db2.gz	WPIQRBJCALAPSY-MRXNPFEDSA-N	1	2	426.473	2.777	40	5		IFBBLO
CCSc1n[n+]2c(c(=O)[nH]1)-c1ccccc1N[C@@H]2c1ccc(O)c(OC)c1[N+](=O)[O-]	ZINC000261361630	569315667	/nfs/dbraw/zinc/31/56/67/569315667.db2.gz	AHGZILGXRIYPSB-KRWDZBQOSA-O	1	2	428.450	2.844	40	5		IFBBLO
Cc1cc([N+](=O)[O-])ccc1N1C(=O)[C@H]2[C@H]3CCC[N@@H+]3[C@H](C(=O)c3ccc(F)cc3)[C@@H]2C1=O	ZINC000036322419	569000649	/nfs/dbraw/zinc/00/06/49/569000649.db2.gz	WIQMGZPVMIKVIS-WCIQWLHISA-N	1	2	437.427	2.877	40	5		IFBBLO
Cc1cc([N+](=O)[O-])ccc1N1C(=O)[C@H]2[C@H]3CCC[N@H+]3[C@H](C(=O)c3ccc(F)cc3)[C@@H]2C1=O	ZINC000036322419	569000651	/nfs/dbraw/zinc/00/06/51/569000651.db2.gz	WIQMGZPVMIKVIS-WCIQWLHISA-N	1	2	437.427	2.877	40	5		IFBBLO
O=C(C[NH+]1CCCCCC1)Nc1ccc(S(=O)(=O)Nc2ncc([N+](=O)[O-])s2)cc1	ZINC000016806090	569583365	/nfs/dbraw/zinc/58/33/65/569583365.db2.gz	CAIZFCQOOOLMTG-UHFFFAOYSA-N	1	2	439.519	2.667	40	5		IFBBLO
COc1ccc(NC(=O)C2=C(C)[NH+]=C3N=CNN3[C@@H]2c2cccc([N+](=O)[O-])c2)c(OC)c1	ZINC000408557574	557416125	/nfs/dbraw/zinc/41/61/25/557416125.db2.gz	OUAXGVYXSUBIPR-LJQANCHMSA-N	1	2	436.428	2.784	40	5		IFBBLO
COc1cc([C@H]2[C@@H]3SC(=[NH2+])NC3=NN2c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])ccc1O	ZINC000136608031	556822669	/nfs/dbraw/zinc/82/26/69/556822669.db2.gz	AJGNHEZSJSKDCB-GJZGRUSLSA-N	1	2	430.402	2.522	40	5		IFBBLO
O=[N+]([O-])c1nn(Cc2cccc(-c3[nH]n4cnc5nncc-5c4[nH+]3)c2)cc1Br	ZINC000013960069	557008814	/nfs/dbraw/zinc/00/88/14/557008814.db2.gz	GBSBNEZKHVOEDJ-UHFFFAOYSA-N	1	2	440.221	2.583	40	5		IFBBLO
O=C(c1cnc2c(ccc3c(O)c([N+](=O)[O-])cnc32)c1)N1CC[NH+](Cc2ccccc2)CC1	ZINC000095641938	557317878	/nfs/dbraw/zinc/31/78/78/557317878.db2.gz	HPDVDDAVQSIBPH-UHFFFAOYSA-N	1	2	443.463	2.943	40	5		IFBBLO