smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
Cc1ccc(N2C(=O)C(=CNNS(=O)(=O)c3ccc(C)cc3)C(=O)NC2=S)cc1	ZINC000408760051	556687312	/nfs/dbraw/zinc/68/73/12/556687312.db2.gz	QRDHIAWMFJZQDU-VBNMEBLOSA-N	0	1	430.511	1.632	40	30		IDEBMN
O=C1NC(=S)N(c2ccccc2)C(=O)C1=CNNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]	ZINC000408739621	556210625	/nfs/dbraw/zinc/21/06/25/556210625.db2.gz	DHCZASUVGSLIAZ-BEAUZRKQSA-N	0	1	428.386	1.965	40	30		IDEBMN
CN1CCN(c2ccc([N+](=O)[O-])cc2C=[NH+][N-]c2ncc(F)c(N3CCOCC3)n2)CC1	ZINC000032109585	556530042	/nfs/dbraw/zinc/53/00/42/556530042.db2.gz	WURYQMAGYSUGNE-QRVIBDJDSA-N	0	1	444.471	1.558	40	30		IDEBMN
O=[N+]([O-])c1cc(C=[NH+][N-]c2ncc(F)c(N3CCOCC3)n2)ccc1N1CCOCC1	ZINC000032170378	556537238	/nfs/dbraw/zinc/53/72/38/556537238.db2.gz	UKNYWOFIAGLUTJ-UUYOSTAYSA-N	0	1	431.428	1.643	40	30		IDEBMN
COC(=O)C(C(=O)C(=O)Nc1ccccc1C#N)c1nc2ccc([N+](=O)[O-])cc2[nH]c1=O	ZINC000016958160	563021158	/nfs/dbraw/zinc/02/11/58/563021158.db2.gz	QMUAXERUCRHCGR-OAHLLOKOSA-N	0	1	435.352	1.580	40	30		IDEBMN
COC(=O)[C@@H](C(=O)C(=O)Nc1ccccc1C#N)c1nc2ccc([N+](=O)[O-])cc2[nH]c1=O	ZINC000016958160	563021159	/nfs/dbraw/zinc/02/11/59/563021159.db2.gz	QMUAXERUCRHCGR-OAHLLOKOSA-N	0	1	435.352	1.580	40	30		IDEBMN
C=CCS(=O)(=O)N1CCC[C@@H]1c1cc2nc3c(c(=O)n2[n-]1)C[N@H+](C1CCOCC1)CC3	ZINC000019016125	568852793	/nfs/dbraw/zinc/85/27/93/568852793.db2.gz	YKERKOOMLYAABT-LJQANCHMSA-N	0	1	447.561	1.625	40	30		IDEBMN
COc1ccc(C=NN=c2nc(N3CCCC3)[nH]c(N3CCOCC3)n2)cc1[N+](=O)[O-]	ZINC000107823080	569262415	/nfs/dbraw/zinc/26/24/15/569262415.db2.gz	NGIMELZFWLJVKQ-DEDYPNTBSA-N	0	1	428.453	1.671	40	30		IDEBMN
O=C1c2ccccc2C(=O)N1NC=C1C(=O)NC(=S)N(c2ccc(Cl)cc2)C1=O	ZINC000408739857	556211035	/nfs/dbraw/zinc/21/10/35/556211035.db2.gz	BAKCLEACPSVJNJ-SCDDIDHTSA-N	0	1	426.841	1.986	40	30		IDEBMN
CC(C)Cn1c(NN=Cc2cc(Br)ccc2O)nc2c1c(=O)[nH]c(=O)n2C	ZINC000006015134	556829255	/nfs/dbraw/zinc/82/92/55/556829255.db2.gz	BJJBVQPBSKSDES-FBCYGCLPSA-N	0	1	435.282	1.993	40	30		IDEBMN
O=[N+]([O-])c1ccc(N2CCOCC2)c(C=[NH+][N-]c2ncc(F)c(N3CCOCC3)n2)c1	ZINC000409002701	556915089	/nfs/dbraw/zinc/91/50/89/556915089.db2.gz	WHQGBZIUKLZHMO-WSDLNYQXSA-N	0	1	431.428	1.643	40	30		IDEBMN
C#CCOc1c(Br)cc(C=C2C(=O)NC(=O)NC2=O)cc1Br	ZINC000409040662	556927584	/nfs/dbraw/zinc/92/75/84/556927584.db2.gz	HJXZPWWDLJTNOL-UHFFFAOYSA-N	0	1	428.036	1.973	40	30		IDEBMN
CS(=O)(=O)N(CCC#N)Cc1ccc(/C=C2\C(=O)NC(=O)N(C3CCCCC3)C2=O)o1	ZINC000409139922	556971616	/nfs/dbraw/zinc/97/16/16/556971616.db2.gz	GKAIHITWNDNLAX-SFQUDFHCSA-N	0	1	448.501	1.749	40	30		IDEBMN
CCOC(=O)C(C[C@H](c1ccc2c(c1)OCO2)C(C(=O)OCC)[N+](=O)[O-])C(=O)OCC	ZINC000004984010	520426774	/nfs/dbraw/zinc/42/67/74/520426774.db2.gz	RGYGXQLROZFRIG-CXAGYDPISA-N	0	1	439.417	1.840	40	30		IDEBMN
COc1ccccc1C(=O)NC(=O)COC(=O)CO/N=C(\C)c1ccc2c(c1)OCO2	ZINC000012863332	524345234	/nfs/dbraw/zinc/34/52/34/524345234.db2.gz	JLECDMSBDKEEBX-YDZHTSKRSA-N	0	1	428.397	1.664	40	30		IDEBMN
O=C1c2ccccc2C(=O)N1NC=C1C(=O)NC(=S)N(c2ccc(Cl)cc2)C1=O	ZINC000408739859	556211012	/nfs/dbraw/zinc/21/10/12/556211012.db2.gz	BAKCLEACPSVJNJ-SLSPDHCBSA-N	0	1	426.841	1.986	40	30		IDEBMN
Cc1ccc(N2C(=O)C(=CNNS(=O)(=O)c3ccc(C)cc3)C(=O)NC2=S)cc1	ZINC000408760050	556687213	/nfs/dbraw/zinc/68/72/13/556687213.db2.gz	QRDHIAWMFJZQDU-IWEBCOIVSA-N	0	1	430.511	1.632	40	30		IDEBMN
CC(=O)Nc1ccc([C@@H](O)C(=NNC(=N)N)c2nc3ccc([N+](=O)[O-])cc3[nH]c2=O)cc1	ZINC000005398794	556050731	/nfs/dbraw/zinc/05/07/31/556050731.db2.gz	XFCJYQDSCMANJX-WZJLVRHISA-N	0	1	438.404	1.123	40	30		IDEBMN
COc1cc([N+](=O)[O-])cc(C=NN=c2nc(N3CCCC3)[nH]c(N3CCOCC3)n2)c1O	ZINC000016194951	556589542	/nfs/dbraw/zinc/58/95/42/556589542.db2.gz	NJXCJUCJOVWRQH-UDWIEESQSA-N	0	1	444.452	1.377	40	30		IDEBMN
COc1c(Cl)cc(Cl)cc1CN=Nc1nc2c(c(=O)n(C)c(=O)n2C)n1CCO	ZINC000083319859	521836163	/nfs/dbraw/zinc/83/61/63/521836163.db2.gz	WFMJQHFTHHRJRR-ZBKNUEDVSA-N	0	1	441.275	1.187	40	30		IDEBMN
CCOC(=O)C(C[C@@H](c1ccc2c(c1)OCO2)C(C(=O)OCC)[N+](=O)[O-])C(=O)OCC	ZINC000004984008	556025699	/nfs/dbraw/zinc/02/56/99/556025699.db2.gz	RGYGXQLROZFRIG-SUMWQHHRSA-N	0	1	439.417	1.840	40	30		IDEBMN
C#CCOc1c(Br)cc(Br)cc1C=C1C(=O)NC(=O)NC1=O	ZINC000409049357	556932168	/nfs/dbraw/zinc/93/21/68/556932168.db2.gz	QNAOPEDCYZMDJP-UHFFFAOYSA-N	0	1	428.036	1.973	40	30		IDEBMN
COc1c(C)cc(S(=O)(=O)NC(=N)NCCC[C@@H](N)C(=O)OC(C)(C)C)c(C)c1C	ZINC000214697759	568742405	/nfs/dbraw/zinc/74/24/05/568742405.db2.gz	PQFURAIFTCMANS-OAHLLOKOSA-N	0	1	442.582	1.663	40	30		IDEBMN
O=[N+]([O-])c1ccccc1C=NNc1ccc(S(=O)(=O)N2CCOCC2)cc1[N+](=O)[O-]	ZINC000012580098	527398052	/nfs/dbraw/zinc/39/80/52/527398052.db2.gz	HRWFKAALVGWHBA-LDADJPATSA-N	0	1	435.418	1.970	40	30		IDEBMN
CCOC(=O)C(C[C@H](c1ccc2c(c1)OCO2)C(C(=O)OCC)[N+](=O)[O-])C(=O)OCC	ZINC000004984006	556025640	/nfs/dbraw/zinc/02/56/40/556025640.db2.gz	RGYGXQLROZFRIG-DYVFJYSZSA-N	0	1	439.417	1.840	40	30		IDEBMN
O=C1NC(=S)N(c2ccccc2)C(=O)C1=CNNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]	ZINC000408739622	556210586	/nfs/dbraw/zinc/21/05/86/556210586.db2.gz	DHCZASUVGSLIAZ-KBSHCFNASA-N	0	1	428.386	1.965	40	30		IDEBMN
Cc1nnc(SC=C([O-])NC(=NCCc2c[nH+]c[nH]2)Nc2nc(C)cc(C)n2)s1	ZINC000014729885	556436408	/nfs/dbraw/zinc/43/64/08/556436408.db2.gz	NUJBBANSXZTJCK-UHFFFAOYSA-N	0	1	431.551	1.896	40	30		IDEBMN
C=CCS(=O)(=O)N1CCC[C@H]1c1cc2nc3c(c(=O)n2[n-]1)C[N@H+](C1CCOCC1)CC3	ZINC000019016123	568852741	/nfs/dbraw/zinc/85/27/41/568852741.db2.gz	YKERKOOMLYAABT-IBGZPJMESA-N	0	1	447.561	1.625	40	30		IDEBMN
CC(=O)Nc1ccc([C@H](O)C(=NNC(=N)N)c2nc3ccc([N+](=O)[O-])cc3[nH]c2=O)cc1	ZINC000005398788	556050752	/nfs/dbraw/zinc/05/07/52/556050752.db2.gz	XFCJYQDSCMANJX-HAWKZNDISA-N	0	1	438.404	1.123	40	30		IDEBMN
C#CCOc1c(I)cc(C=C2C(=O)NC(=O)NC2=O)cc1OC	ZINC000408816456	556863569	/nfs/dbraw/zinc/86/35/69/556863569.db2.gz	UPQXFRKYDWQGPT-UHFFFAOYSA-N	0	1	426.166	1.061	40	30		IDEBMN
Cc1cc(C)nc(NC(=NCCc2c[nH+]c[nH]2)NC([O-])=CSc2nnc(N)s2)n1	ZINC000014729886	556436237	/nfs/dbraw/zinc/43/62/37/556436237.db2.gz	CEOURXOZTPPUNB-UHFFFAOYSA-N	0	1	432.539	1.169	40	30		IDEBMN
CS(=O)(=O)N(CCC#N)Cc1ccc(/C=C2\C(=O)NC(=O)N(Cc3ccco3)C2=O)o1	ZINC000409149898	556974576	/nfs/dbraw/zinc/97/45/76/556974576.db2.gz	USTLVXNAAHOQKT-MHWRWJLKSA-N	0	1	446.441	1.210	40	30		IDEBMN
CCOC(=O)C(C[C@@H](c1ccc2c(c1)OCO2)C(C(=O)OCC)[N+](=O)[O-])C(=O)OCC	ZINC000004984004	556025621	/nfs/dbraw/zinc/02/56/21/556025621.db2.gz	RGYGXQLROZFRIG-GUYCJALGSA-N	0	1	439.417	1.840	40	30		IDEBMN
CCn1c(NN=Cc2cc(Br)ccc2OC)nc2c1c(=O)n(C)c(=O)n2C	ZINC000012558817	523210625	/nfs/dbraw/zinc/21/06/25/523210625.db2.gz	YFJAKXVQBAEODE-DJKKODMXSA-N	0	1	435.282	1.671	40	30		IDEBMN
NC(=N[N+](=O)[O-])NN=Cc1cc(Br)cc(I)c1O	ZINC000408718387	556140795	/nfs/dbraw/zinc/14/07/95/556140795.db2.gz	WBBMTCSVYICJBK-BASWHVEKSA-N	0	1	427.984	1.399	40	30		IDEBMN
CN(C)CCN1[C@H]2CCN(C(=O)C3(C#N)CC3)CC[C@@H]2Oc2ccccc2S1(=O)=O	ZINC000096145931	521775538	/nfs/dbraw/zinc/77/55/38/521775538.db2.gz	OTHFDWGFTSAOHG-IRXDYDNUSA-N	0	1	432.546	1.295	40	30		IDEBMN
NC(=S)N/N=C/c1cc(I)cc(I)c1O	ZINC000409384070	557092120	/nfs/dbraw/zinc/09/21/20/557092120.db2.gz	ZEKYSJFSZLLFHZ-KGVSQERTSA-N	0	1	447.039	1.769	40	30		IDEBMN
Cc1cccn2c(=O)c(C=NNc3ncnc(N)c3[N+](=O)[O-])c(NCc3ccco3)nc12	ZINC000025583513	557217387	/nfs/dbraw/zinc/21/73/87/557217387.db2.gz	VZPFNJIIDZJUPH-PGGKNCGUSA-N	0	1	435.404	1.934	40	30		IDEBMN
C=CCN1C(=O)NC(=O)/C(=C\c2cc(I)c(OC)c(OC)c2)C1=O	ZINC000009233432	568818261	/nfs/dbraw/zinc/81/82/61/568818261.db2.gz	VERVHWBOUGAPIA-UXBLZVDNSA-N	0	1	442.209	1.956	40	30		IDEBMN
Cc1ccnc(SC=C([O-])NC(=NCCc2c[nH+]c[nH]2)Nc2nc(C)cc(C)n2)n1	ZINC000014729881	556436447	/nfs/dbraw/zinc/43/64/47/556436447.db2.gz	LBOIIDKMNMOEGE-UHFFFAOYSA-N	0	1	425.522	1.834	40	30		IDEBMN
COC(=O)C(C(=O)C(=O)Nc1ccccc1C#N)c1nc2ccc([N+](=O)[O-])cc2[nH]c1=O	ZINC000017216107	556673681	/nfs/dbraw/zinc/67/36/81/556673681.db2.gz	QMUAXERUCRHCGR-HNNXBMFYSA-N	0	1	435.352	1.580	40	30		IDEBMN
COC(=O)[C@H](C(=O)C(=O)Nc1ccccc1C#N)c1nc2ccc([N+](=O)[O-])cc2[nH]c1=O	ZINC000017216107	556673684	/nfs/dbraw/zinc/67/36/84/556673684.db2.gz	QMUAXERUCRHCGR-HNNXBMFYSA-N	0	1	435.352	1.580	40	30		IDEBMN
C=CCc1cc(C=C2C(=O)NC(=O)NC2=O)cc(OC)c1OS(=O)(=O)c1ccccc1	ZINC000409065717	556941649	/nfs/dbraw/zinc/94/16/49/556941649.db2.gz	IZVKHCUTQVXXPQ-UHFFFAOYSA-N	0	1	442.449	1.941	40	30		IDEBMN
C=C(C)CNC(=S)NCCCN1CCN(CCCNC(=S)NCC(=C)C)CC1	ZINC000019690755	568854949	/nfs/dbraw/zinc/85/49/49/568854949.db2.gz	WHFCWTVWKHZFGM-UHFFFAOYSA-N	0	1	426.700	1.465	40	30		IDEBMN