smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
Cc1nn(C)cc1[C@H](C)[NH2+][C@@H](C)c1cc([N+](=O)[O-])ccc1O	ZINC000273615823	130145588	/nfs/dbraw/zinc/14/55/88/130145588.db2.gz	XJDYUUILLKJOBV-UWVGGRQHSA-N	-1	2	304.350	2.754	20	10		DFCDLM
C[C@H]([NH2+][C@H]1c2ccccc2C[C@@H]1O)c1cc([N+](=O)[O-])ccc1O	ZINC000273589331	426692503	/nfs/dbraw/zinc/69/25/03/426692503.db2.gz	OTADFUXCNDAENL-POJUEXTFSA-N	-1	2	314.341	2.609	20	10		DFCDLM
COc1c(O)c(C[N@@H+]2CCOC[C@H]2CC(C)C)ccc1[N+](=O)[O-]	ZINC000278178676	427425577	/nfs/dbraw/zinc/42/55/77/427425577.db2.gz	GRMXDNULPHUAKG-CYBMUJFWSA-N	-1	2	324.377	2.556	20	10		DFCDLM
Cc1nc([C@@H]2CCCC[N@H+]2Cc2cc3c(cc2O)OCO3)no1	ZINC000367474337	429657801	/nfs/dbraw/zinc/65/78/01/429657801.db2.gz	FHAKXGQMMLAEHU-LBPRGKRZSA-N	-1	2	317.345	2.540	20	10		DFCDLM
Oc1cccc([C@H]2C[N@H+](Cc3cc(F)ccc3O)CCO2)c1	ZINC000180165097	337175077	/nfs/dbraw/zinc/17/50/77/337175077.db2.gz	RMSJJDDOMVJCOY-QGZVFWFLSA-N	-1	2	303.333	2.810	20	10		DFCDLM
C[C@@H]1OCC[C@@]12C[N@H+](Cc1cccc(Cl)c1O)C[C@@H](C)O2	ZINC000280529110	426592468	/nfs/dbraw/zinc/59/24/68/426592468.db2.gz	RMAMAJFBAKYFOA-BFQNTYOBSA-N	-1	2	311.809	2.814	20	10		DFCDLM
C[C@H]1OCC[C@]12C[N@H+](Cc1cccc(Cl)c1O)C[C@@H](C)O2	ZINC000280529119	426593086	/nfs/dbraw/zinc/59/30/86/426593086.db2.gz	RMAMAJFBAKYFOA-HSMVNMDESA-N	-1	2	311.809	2.814	20	10		DFCDLM
CO[C@@H]1C[C@@H](c2nc(C)no2)[N@@H+](Cc2cc(Cl)ccc2O)C1	ZINC000190146150	337285253	/nfs/dbraw/zinc/28/52/53/337285253.db2.gz	ONWNNEPQVKQBPW-OLZOCXBDSA-N	-1	2	323.780	2.699	20	10		DFCDLM
C[C@H]1OCC[C@@]12C[N@H+](Cc1cccc(Cl)c1O)C[C@@H](C)O2	ZINC000280529138	426592393	/nfs/dbraw/zinc/59/23/93/426592393.db2.gz	RMAMAJFBAKYFOA-XHBSWPGZSA-N	-1	2	311.809	2.814	20	10		DFCDLM
CC[C@@H]([NH2+][C@@H](C)C(=O)NCCF)c1cccc(Cl)c1O	ZINC000287096285	427555683	/nfs/dbraw/zinc/55/56/83/427555683.db2.gz	PTKTZEAXJWVAST-JOYOIKCWSA-N	-1	2	302.777	2.561	20	10		DFCDLM
CC(=O)c1cc(F)cc(C[N@H+]2CCO[C@@H](c3ccco3)C2)c1O	ZINC000121217618	426326469	/nfs/dbraw/zinc/32/64/69/426326469.db2.gz	XBTYQEUDHCFMFN-MRXNPFEDSA-N	-1	2	319.332	2.900	20	10		DFCDLM
CC(=O)c1cc(F)cc(C[N@H+]2CCO[C@H](c3ccco3)C2)c1O	ZINC000121217443	426326538	/nfs/dbraw/zinc/32/65/38/426326538.db2.gz	XBTYQEUDHCFMFN-INIZCTEOSA-N	-1	2	319.332	2.900	20	10		DFCDLM
CC1(C[NH2+]Cc2cc(Cl)cc(Cl)c2O)OCCCO1	ZINC000192249546	427510028	/nfs/dbraw/zinc/51/00/28/427510028.db2.gz	XSROJRQDQQMEFQ-UHFFFAOYSA-N	-1	2	306.189	2.942	20	10		DFCDLM
Cc1cc(Cl)cc(C[N@H+]2CC[S@](=O)[C@H](C)[C@H]2C)c1O	ZINC000271903977	427592228	/nfs/dbraw/zinc/59/22/28/427592228.db2.gz	ZXRLOBMQAXPAED-BFKGZMGPSA-N	-1	2	301.839	2.695	20	10		DFCDLM
Oc1ccc(F)cc1C[N@H+]1CCc2[nH]nc(C(F)(F)F)c2C1	ZINC000374898874	428781604	/nfs/dbraw/zinc/78/16/04/428781604.db2.gz	RMAVENKOSBPLIX-UHFFFAOYSA-N	-1	2	315.270	2.832	20	10		DFCDLM
Oc1cccc(CN2CC[NH+](Cc3cccc(F)c3O)CC2)c1	ZINC000272267510	334032355	/nfs/dbraw/zinc/03/23/55/334032355.db2.gz	KVYVWGJOTXSSAW-UHFFFAOYSA-N	-1	2	316.376	2.555	20	10		DFCDLM
CC(C)NC(=O)C[NH2+][C@@H](C)c1ccc(Cl)c(Cl)c1O	ZINC000184896200	427559892	/nfs/dbraw/zinc/55/98/92/427559892.db2.gz	BCRDVHBXTXVHFH-QMMMGPOBSA-N	-1	2	305.205	2.874	20	10		DFCDLM
Cc1n[nH]c(C2CC[NH+](Cc3c(O)ccc(Cl)c3F)CC2)n1	ZINC000365268532	429290379	/nfs/dbraw/zinc/29/03/79/429290379.db2.gz	YQNIMWQJVZXMCK-UHFFFAOYSA-N	-1	2	324.787	2.991	20	10		DFCDLM
C[C@@H]([NH2+]Cc1cccc(CO)c1)c1cc([N+](=O)[O-])ccc1O	ZINC000273615753	130145454	/nfs/dbraw/zinc/14/54/54/130145454.db2.gz	XHPFFJYTBJRNAA-LLVKDONJSA-N	-1	2	302.330	2.644	20	10		DFCDLM
COC(=O)[C@@H]1CCCC[N@@H+]1Cc1cc(Cl)cc(OC)c1O	ZINC000184676172	427515332	/nfs/dbraw/zinc/51/53/32/427515332.db2.gz	WWPCBHXPOCWMDV-LBPRGKRZSA-N	-1	2	313.781	2.582	20	10		DFCDLM
C[C@@H]1OCC[C@]12C[N@H+](Cc1cccc(Cl)c1O)C[C@@H](C)O2	ZINC000280529129	426592380	/nfs/dbraw/zinc/59/23/80/426592380.db2.gz	RMAMAJFBAKYFOA-WQGACYEGSA-N	-1	2	311.809	2.814	20	10		DFCDLM
COC(=O)[C@H]1CCCC[N@@H+]1Cc1cc(Cl)cc(OC)c1O	ZINC000184676150	427514952	/nfs/dbraw/zinc/51/49/52/427514952.db2.gz	WWPCBHXPOCWMDV-GFCCVEGCSA-N	-1	2	313.781	2.582	20	10		DFCDLM
Cc1cc(Cl)cc(C[N@H+]2CC[S@](=O)[C@@H](C)[C@H]2C)c1O	ZINC000271903978	427591439	/nfs/dbraw/zinc/59/14/39/427591439.db2.gz	ZXRLOBMQAXPAED-FDMGOTLNSA-N	-1	2	301.839	2.695	20	10		DFCDLM
CC(C)c1nnc([C@H]2C[N@@H+](Cc3cc(F)ccc3O)CCO2)o1	ZINC000279632207	427715488	/nfs/dbraw/zinc/71/54/88/427715488.db2.gz	IDMNXWAJPRZMEW-CQSZACIVSA-N	-1	2	321.352	2.611	20	10		DFCDLM
CC(=O)c1cc(F)cc(C[N@@H+]2CCC[C@@H]2c2cc[nH]n2)c1O	ZINC000278706778	427450313	/nfs/dbraw/zinc/45/03/13/427450313.db2.gz	UCCJNGRLVAIRSV-OAHLLOKOSA-N	-1	2	303.337	2.794	20	10		DFCDLM
Cc1cc(Cl)cc(C[N@H+]2CC[S@](=O)[C@H](C)[C@@H]2C)c1O	ZINC000271903979	427593064	/nfs/dbraw/zinc/59/30/64/427593064.db2.gz	ZXRLOBMQAXPAED-QQKBFRNYSA-N	-1	2	301.839	2.695	20	10		DFCDLM
CO[C@H]1C[C@@H](c2nc(C)no2)[N@@H+](Cc2cc(Cl)ccc2O)C1	ZINC000190146118	337285212	/nfs/dbraw/zinc/28/52/12/337285212.db2.gz	ONWNNEPQVKQBPW-STQMWFEESA-N	-1	2	323.780	2.699	20	10		DFCDLM
CCNC(=O)[C@@H](C)[NH2+][C@H](C)c1ccc(Cl)c(Cl)c1O	ZINC000273437615	426664243	/nfs/dbraw/zinc/66/42/43/426664243.db2.gz	XOGSHISVBKUUKB-HTQZYQBOSA-N	-1	2	305.205	2.874	20	10		DFCDLM
CC(C)c1nnc([C@@H]2C[N@@H+](Cc3cc(F)ccc3O)CCO2)o1	ZINC000279632204	427716495	/nfs/dbraw/zinc/71/64/95/427716495.db2.gz	IDMNXWAJPRZMEW-AWEZNQCLSA-N	-1	2	321.352	2.611	20	10		DFCDLM
CC(=O)c1cc(F)cc(C[N@H+]2CCC[C@@H]2c2cnn(C)c2)c1O	ZINC000175638010	426319675	/nfs/dbraw/zinc/31/96/75/426319675.db2.gz	BDVINNVJYRBNTO-MRXNPFEDSA-N	-1	2	317.364	2.805	20	10		DFCDLM
Oc1cccc([C@@H]2C[N@H+](Cc3cc(F)ccc3O)CCO2)c1	ZINC000180165085	337175140	/nfs/dbraw/zinc/17/51/40/337175140.db2.gz	RMSJJDDOMVJCOY-KRWDZBQOSA-N	-1	2	303.333	2.810	20	10		DFCDLM
CCCOC(=O)[C@H](C)[N@@H+](Cc1ccccc1O)C[C@@H]1CCCO1	ZINC000119489426	426292297	/nfs/dbraw/zinc/29/22/97/426292297.db2.gz	GWMVNUSOJIADJO-HOCLYGCPSA-N	-1	2	321.417	2.715	20	10		DFCDLM
COc1c(O)c(C[N@@H+]2CCOC[C@@H]2CC(C)C)ccc1[N+](=O)[O-]	ZINC000278178679	427424096	/nfs/dbraw/zinc/42/40/96/427424096.db2.gz	GRMXDNULPHUAKG-ZDUSSCGKSA-N	-1	2	324.377	2.556	20	10		DFCDLM
COCCOCC[N@H+](C)Cc1cc(Cl)cc(Cl)c1O	ZINC000290155095	426704657	/nfs/dbraw/zinc/70/46/57/426704657.db2.gz	LJOCSGBSVMIEJO-UHFFFAOYSA-N	-1	2	308.205	2.794	20	10		DFCDLM
CCCOc1ccc(C[N@H+]2CCC[C@@H]2c2ncon2)c(O)c1	ZINC000371375528	428386352	/nfs/dbraw/zinc/38/63/52/428386352.db2.gz	VCXICOFZWQRITB-CQSZACIVSA-N	-1	2	303.362	2.901	20	10		DFCDLM
CCC[N@H+](Cc1coc(S(C)(=O)=O)c1)Cc1ccccc1O	ZINC000528398059	429884830	/nfs/dbraw/zinc/88/48/30/429884830.db2.gz	WHNSRBXWFHUNQF-UHFFFAOYSA-N	-1	2	323.414	2.801	20	10		DFCDLM
CC(=O)c1cc(F)cc(C[N@H+]2CCC[C@H]2c2cnn(C)c2)c1O	ZINC000175638038	426318852	/nfs/dbraw/zinc/31/88/52/426318852.db2.gz	BDVINNVJYRBNTO-INIZCTEOSA-N	-1	2	317.364	2.805	20	10		DFCDLM
CCOC(=O)C[N@@H+](Cc1cc(Cl)cc(OC)c1O)C(C)C	ZINC000184682672	427518131	/nfs/dbraw/zinc/51/81/31/427518131.db2.gz	NDUSCPGYZDQZTB-UHFFFAOYSA-N	-1	2	315.797	2.828	20	10		DFCDLM
CCN(C)C(=O)[C@@H]([NH2+][C@@H](C)c1ccc(F)c(F)c1O)C(C)C	ZINC000296345126	334232521	/nfs/dbraw/zinc/23/25/21/334232521.db2.gz	HZYJSRGOJMXYTI-HZMBPMFUSA-N	-1	2	314.376	2.824	20	10		DFCDLM
Cc1nn(C)cc1[C@@H](C)[NH2+][C@H](C)c1cc([N+](=O)[O-])ccc1O	ZINC000273615822	130145124	/nfs/dbraw/zinc/14/51/24/130145124.db2.gz	XJDYUUILLKJOBV-NXEZZACHSA-N	-1	2	304.350	2.754	20	10		DFCDLM
Cc1cc(Br)cc(C[N@@H+]2C[C@H]3CC[C@@H](C2)O3)c1O	ZINC000124605090	425929112	/nfs/dbraw/zinc/92/91/12/425929112.db2.gz	YCTQACVDIFBCNV-BETUJISGSA-N	-1	2	312.207	2.826	20	10		DFCDLM
CCCOC(=O)[C@@H](C)[N@@H+](Cc1ccccc1O)C[C@@H]1CCCO1	ZINC000119489284	426292530	/nfs/dbraw/zinc/29/25/30/426292530.db2.gz	GWMVNUSOJIADJO-ZBFHGGJFSA-N	-1	2	321.417	2.715	20	10		DFCDLM
Cc1cc(Br)c([O-])c(C[N@@H+]2CCC[C@@H]2C(=O)[O-])c1	ZINC000820949322	597713123	/nfs/dbraw/zinc/71/31/23/597713123.db2.gz	OVPPNQKTUOZHTB-LLVKDONJSA-N	-1	2	314.179	2.512	20	10		DFCDLM
Cc1cc(Br)c([O-])c(C[N@H+]2CCC[C@@H]2C(=O)[O-])c1	ZINC000820949322	597713125	/nfs/dbraw/zinc/71/31/25/597713125.db2.gz	OVPPNQKTUOZHTB-LLVKDONJSA-N	-1	2	314.179	2.512	20	10		DFCDLM
C[C@H]([NH2+]Cc1cccc(CO)c1)c1cc([N+](=O)[O-])ccc1O	ZINC000273615754	130145392	/nfs/dbraw/zinc/14/53/92/130145392.db2.gz	XHPFFJYTBJRNAA-NSHDSACASA-N	-1	2	302.330	2.644	20	10		DFCDLM
CCOC(=O)C[N@H+](Cc1cc(Cl)cc(OC)c1O)C1CC1	ZINC000184681179	427516543	/nfs/dbraw/zinc/51/65/43/427516543.db2.gz	SQDYJACPNPJLNO-UHFFFAOYSA-N	-1	2	313.781	2.582	20	10		DFCDLM
CCCOc1ccc(C[N@H+]2CCC[C@H]2c2ncon2)c(O)c1	ZINC000371375527	428384878	/nfs/dbraw/zinc/38/48/78/428384878.db2.gz	VCXICOFZWQRITB-AWEZNQCLSA-N	-1	2	303.362	2.901	20	10		DFCDLM
CO[C@H]1C[C@H](c2nc(C)no2)[N@@H+](Cc2cc(Cl)ccc2O)C1	ZINC000190146132	337285178	/nfs/dbraw/zinc/28/51/78/337285178.db2.gz	ONWNNEPQVKQBPW-QWHCGFSZSA-N	-1	2	323.780	2.699	20	10		DFCDLM
CCc1nocc1C[N@@H+](C)Cc1cc(F)cc(C(C)=O)c1O	ZINC000293289833	427273806	/nfs/dbraw/zinc/27/38/06/427273806.db2.gz	DEIZBDWTOGFXOQ-UHFFFAOYSA-N	-1	2	306.337	2.916	20	10		DFCDLM
CO[C@@H]1C[C@H](c2nc(C)no2)[N@@H+](Cc2cc(Cl)ccc2O)C1	ZINC000190146172	337285169	/nfs/dbraw/zinc/28/51/69/337285169.db2.gz	ONWNNEPQVKQBPW-CHWSQXEVSA-N	-1	2	323.780	2.699	20	10		DFCDLM
Cc1cc(Cl)cc(C[N@H+]2CC[S@](=O)[C@@H](C)[C@@H]2C)c1O	ZINC000271903976	427593793	/nfs/dbraw/zinc/59/37/93/427593793.db2.gz	ZXRLOBMQAXPAED-ADWYPQAOSA-N	-1	2	301.839	2.695	20	10		DFCDLM
Cc1cc(Br)cc(C[N@@H+]2CCOC[C@@H]2C)c1O	ZINC000124547596	425925420	/nfs/dbraw/zinc/92/54/20/425925420.db2.gz	MEJPAYVUEIIDCG-JTQLQIEISA-N	-1	2	300.196	2.684	20	10		DFCDLM
Oc1cc(F)c(Cl)cc1C[N@@H+]1CCC[C@@H](n2cncn2)C1	ZINC000295387103	426937784	/nfs/dbraw/zinc/93/77/84/426937784.db2.gz	PPAPBQFVMWOLHN-LLVKDONJSA-N	-1	2	310.760	2.613	20	10		DFCDLM
CCN(C)C(=O)[C@@H]([NH2+][C@H](C)c1ccc(F)c(F)c1O)C(C)C	ZINC000296345131	334232416	/nfs/dbraw/zinc/23/24/16/334232416.db2.gz	HZYJSRGOJMXYTI-YGRLFVJLSA-N	-1	2	314.376	2.824	20	10		DFCDLM
Cc1nn(C)cc1[C@H](C)[NH2+][C@H](C)c1cc([N+](=O)[O-])ccc1O	ZINC000273615827	130145975	/nfs/dbraw/zinc/14/59/75/130145975.db2.gz	XJDYUUILLKJOBV-ZJUUUORDSA-N	-1	2	304.350	2.754	20	10		DFCDLM
Cn1cc(Br)c(C[N@@H+](C)Cc2ccccc2O)n1	ZINC000293026768	543019288	/nfs/dbraw/zinc/01/92/88/543019288.db2.gz	VUZADBWOLOVNQQ-UHFFFAOYSA-N	-1	2	310.195	2.520	20	10		DFCDLM
Oc1cc(F)c(Cl)cc1C[N@@H+]1CCC[C@H](n2cncn2)C1	ZINC000295387104	426936045	/nfs/dbraw/zinc/93/60/45/426936045.db2.gz	PPAPBQFVMWOLHN-NSHDSACASA-N	-1	2	310.760	2.613	20	10		DFCDLM
CC(=O)c1cc(F)cc(C[N@@H+]2CCC[C@H]2c2cc[nH]n2)c1O	ZINC000278706775	427450564	/nfs/dbraw/zinc/45/05/64/427450564.db2.gz	UCCJNGRLVAIRSV-HNNXBMFYSA-N	-1	2	303.337	2.794	20	10		DFCDLM
Cc1nn(C)cc1[C@@H](C)[NH2+][C@@H](C)c1cc([N+](=O)[O-])ccc1O	ZINC000273615825	130145134	/nfs/dbraw/zinc/14/51/34/130145134.db2.gz	XJDYUUILLKJOBV-VHSXEESVSA-N	-1	2	304.350	2.754	20	10		DFCDLM
CC(C)C[C@H]1C(=O)NCCC[N@@H+]1Cc1cccc(Cl)c1O	ZINC000293616062	335110277	/nfs/dbraw/zinc/11/02/77/335110277.db2.gz	KKBBRWGKJWYXTO-AWEZNQCLSA-N	-1	2	310.825	2.782	20	10		DFCDLM
Cc1c2ccccc2n(C)c1CNC(=O)c1cccc2[nH]nnc21	ZINC000525942558	337289932	/nfs/dbraw/zinc/28/99/32/337289932.db2.gz	DLNCHIMZDRAJPR-UHFFFAOYSA-N	-1	2	319.368	2.688	20	10		DFCDLM
Cc1cc(Br)cc(C[N@@H+]2CCOC[C@H]2C)c1O	ZINC000124547805	425925713	/nfs/dbraw/zinc/92/57/13/425925713.db2.gz	MEJPAYVUEIIDCG-SNVBAGLBSA-N	-1	2	300.196	2.684	20	10		DFCDLM
OCC(F)(F)C[NH2+]Cc1ccc(OCc2ccccc2)cc1O	ZINC000185661045	427685667	/nfs/dbraw/zinc/68/56/67/427685667.db2.gz	UHQIQBCLLNBVQY-UHFFFAOYSA-N	-1	2	323.339	2.688	20	10		DFCDLM
Cc1nc([C@H]2CCCC[N@H+]2Cc2cc3c(cc2O)OCO3)no1	ZINC000367474336	429656328	/nfs/dbraw/zinc/65/63/28/429656328.db2.gz	FHAKXGQMMLAEHU-GFCCVEGCSA-N	-1	2	317.345	2.540	20	10		DFCDLM
C[C@H]1CN(C2CC[NH+](Cc3cccc(Cl)c3O)CC2)CCO1	ZINC000179785247	337171789	/nfs/dbraw/zinc/17/17/89/337171789.db2.gz	SAPSIDLVHFCHRF-ZDUSSCGKSA-N	-1	2	324.852	2.731	20	10		DFCDLM
Cc1cc(Br)c([O-])c(C[N@@H+]2CCC[C@H]2C(=O)[O-])c1	ZINC000820949323	597713670	/nfs/dbraw/zinc/71/36/70/597713670.db2.gz	OVPPNQKTUOZHTB-NSHDSACASA-N	-1	2	314.179	2.512	20	10		DFCDLM
Cc1cc(Br)c([O-])c(C[N@H+]2CCC[C@H]2C(=O)[O-])c1	ZINC000820949323	597713672	/nfs/dbraw/zinc/71/36/72/597713672.db2.gz	OVPPNQKTUOZHTB-NSHDSACASA-N	-1	2	314.179	2.512	20	10		DFCDLM
Cn1cc(C[N@@H+](C)Cc2cccc(F)c2O)c(C(F)(F)F)n1	ZINC000272371384	130024238	/nfs/dbraw/zinc/02/42/38/130024238.db2.gz	GSFGAAZIIZGUFO-UHFFFAOYSA-N	-1	2	317.286	2.916	20	10		DFCDLM
COCC[NH+](CCOC)Cc1cc(Cl)cc(Cl)c1O	ZINC000133408849	426176222	/nfs/dbraw/zinc/17/62/22/426176222.db2.gz	WZENUUYHUATYKX-UHFFFAOYSA-N	-1	2	308.205	2.794	20	10		DFCDLM