smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
COc1ccc2c(c1)oc1c(C[NH2+]C[C@H](C)O)cccc1c2=O	ZINC000095590983	185382016	/nfs/dbraw/zinc/38/20/16/185382016.db2.gz	RSCZTQVWKMHIIA-NSHDSACASA-N	1	0	313.353	2.425	1	5		DEBFRO
CN(C)[C@@](C)(C(=O)OC1CC[N+](C)(C)CC1)c1ccccc1	ZINC000073158407	191286323	/nfs/dbraw/zinc/28/63/23/191286323.db2.gz	QEBAODYBLVOGEJ-GOSISDBHSA-N	1	0	305.442	2.245	1	5		DEBFRO
CC[N+]1(C[C@@H](O)CO[C@@H]2C[C@@H](C)CC(C)(C)C2)CCOCC1	ZINC000013307044	181841995	/nfs/dbraw/zinc/84/19/95/181841995.db2.gz	LDHSDHWSXOQHLI-BRWVUGGUSA-N	1	0	314.490	2.446	1	5		DEBFRO
[NH3+]CCN1C(=O)SC(C=CCc2ccc([N+](=O)[O-])cc2)C1=O	ZINC000082157392	185173975	/nfs/dbraw/zinc/17/39/75/185173975.db2.gz	HOIOEMICHLGBAA-BASWHVEKSA-N	1	0	321.358	2.065	1	5		DEBFRO
CO[C@@H](COc1cccc2ccccc21)C[N+](C)(C)CCO	ZINC000028099088	717115297	/nfs/dbraw/zinc/11/52/97/717115297.db2.gz	RDVFLNVCFJGFHD-MRXNPFEDSA-N	1	0	304.410	2.302	1	5		DEBFRO
CC[N+]1(C)CCN(C(=O)c2ccccc2Br)CC1	ZINC000082052768	717135437	/nfs/dbraw/zinc/13/54/37/717135437.db2.gz	JGYSALOTFHMPGS-UHFFFAOYSA-N	1	0	312.231	2.371	1	5		DEBFRO
CN1C(=O)CN(CCCCC[NH+](C)C)c2ccc([N+](=O)[O-])cc21	ZINC000103262741	185442470	/nfs/dbraw/zinc/44/24/70/185442470.db2.gz	SZHXLEDDQSDEAU-UHFFFAOYSA-N	1	0	320.393	2.110	1	5		DEBFRO
C[N+](C)(C)CCS(=O)(=O)Cc1ccc(Br)cc1	ZINC000103249138	717146685	/nfs/dbraw/zinc/14/66/85/717146685.db2.gz	WTHXMWMNHLDBDV-UHFFFAOYSA-N	1	0	321.260	2.070	1	5		DEBFRO
COc1ccc2nc3cccc(C(=O)NCC[NH+](C)C)c3nc2c1	ZINC000005808516	181285796	/nfs/dbraw/zinc/28/57/96/181285796.db2.gz	KXXQDLYRQKKJLH-UHFFFAOYSA-N	1	0	324.384	2.083	1	5		DEBFRO
[NH3+]CCCNc1ccc([N+](=O)[O-])c2[nH]c3ccccc3c(=O)c12	ZINC000084729325	192462044	/nfs/dbraw/zinc/46/20/44/192462044.db2.gz	BVBYMWUGWRCFTB-UHFFFAOYSA-N	1	0	312.329	2.350	1	5		DEBFRO
CN(C)[C@](C)(C(=O)OC1CC[N+](C)(C)CC1)c1ccccc1	ZINC000073158410	191285716	/nfs/dbraw/zinc/28/57/16/191285716.db2.gz	QEBAODYBLVOGEJ-SFHVURJKSA-N	1	0	305.442	2.245	1	5		DEBFRO
COC(=O)Cc1cc2c(cc1[N+](=O)[O-])N[C@H](C[NH2+]C(C)C)CC2	ZINC000029395965	182564078	/nfs/dbraw/zinc/56/40/78/182564078.db2.gz	DYJXVULCFPLVDV-ZDUSSCGKSA-N	1	0	321.377	2.035	1	5		DEBFRO
C/C=C1/C[N+]2(C)[C@H]3C[C@@]45c6ccccc6N[C@H]4[C@@H]2C[C@@H]1[C@@H]3[C@H]5O	ZINC000238789637	717163424	/nfs/dbraw/zinc/16/34/24/717163424.db2.gz	PTTBJZJFOPMWEE-BKXFGDMDSA-N	1	0	309.433	2.277	1	5		DEBFRO
CC(C)(CCS(=O)(=O)CCC[N+](C)(C)C)N(Cl)Cl	ZINC000071341114	717133116	/nfs/dbraw/zinc/13/31/16/717133116.db2.gz	CNVLFSSYOZFCHZ-UHFFFAOYSA-N	1	0	320.306	2.276	1	5		DEBFRO
C[NH+](C)CCNc1ccc2ncn3c2c1c(=O)c1ccccc13	ZINC000005723876	181277393	/nfs/dbraw/zinc/27/73/93/181277393.db2.gz	ZRCXWSWJMWWTFD-UHFFFAOYSA-N	1	0	306.369	2.412	1	5	in-vivo	DEBFRO
COc1ccc2c(c1)oc1c(C[NH2+][C@H](C)CO)cccc1c2=O	ZINC000095590978	185382103	/nfs/dbraw/zinc/38/21/03/185382103.db2.gz	ZGIVCOVEGQBZSM-LLVKDONJSA-N	1	0	313.353	2.425	1	5		DEBFRO
C[N+](C)(C)CCOC(=O)Nc1ccncc1Br	ZINC000028977287	717116303	/nfs/dbraw/zinc/11/63/03/717116303.db2.gz	VWOQCRMQOHQBNI-UHFFFAOYSA-O	1	0	303.180	2.099	1	5		DEBFRO
O=C(CCN1CC[N+]2(CCCC2)CC1)c1ccc([N+](=O)[O-])cc1	ZINC000029323338	717118321	/nfs/dbraw/zinc/11/83/21/717118321.db2.gz	RRWKAUGVEOKCMN-UHFFFAOYSA-N	1	0	318.397	2.094	1	5		DEBFRO
Cc1cccc2nc3cccc(C(=O)NCC[NH+](C)C)c3nc12	ZINC000005808499	181285602	/nfs/dbraw/zinc/28/56/02/181285602.db2.gz	KOZAIMBFPZVRMW-UHFFFAOYSA-N	1	0	308.385	2.383	1	5		DEBFRO
[NH3+]CCN1C(=O)SC(C=CCc2cccc([N+](=O)[O-])c2)C1=O	ZINC000082157394	185174148	/nfs/dbraw/zinc/17/41/48/185174148.db2.gz	VQCMMIKZWVJTSI-SDQBBNPISA-N	1	0	321.358	2.065	1	5		DEBFRO
COC(=O)[C@@H]1[C@@H]2CC[C@H](C[C@H]1OC(=O)c1ccccc1)[N+]2(C)C	ZINC000001701681	717089223	/nfs/dbraw/zinc/08/92/23/717089223.db2.gz	NRJDVMYLISHSNW-QKPAOTATSA-N	1	0	318.393	2.012	1	5		DEBFRO
COC(=O)Cc1cc2c(cc1[N+](=O)[O-])N[C@@H](C[NH2+]C(C)C)CC2	ZINC000029395968	182563643	/nfs/dbraw/zinc/56/36/43/182563643.db2.gz	DYJXVULCFPLVDV-CYBMUJFWSA-N	1	0	321.377	2.035	1	5		DEBFRO
C/C(=C\C[C@@]12CCN(C)[C@@H]1[N+](C)(C)c1ccc(O)cc12)CO	ZINC000144269068	717153072	/nfs/dbraw/zinc/15/30/72/717153072.db2.gz	AEBVWAUJMBGHNV-HOLBGWAUSA-O	1	0	303.426	2.201	1	5		DEBFRO
COc1ccc(CCN2CC[N+]3(CC2)C[C@@H](C)O[C@H](C)C3)cc1	ZINC000028961819	182547108	/nfs/dbraw/zinc/54/71/08/182547108.db2.gz	VLFNYTWLNNZDQY-IAGOWNOFSA-N	1	0	319.469	2.177	1	5		DEBFRO
C[C@H]1C[C@H](OC[C@@H](O)C[N+]2(C)CCOCC2)CC(C)(C)C1	ZINC000013306599	717107774	/nfs/dbraw/zinc/10/77/74/717107774.db2.gz	FDQUJFFWDKRYJR-JYJNAYRXSA-N	1	0	300.463	2.056	1	5		DEBFRO
COC(=O)[C@H]1[C@@H]2CC[C@H](C[C@@H]1OC(=O)c1ccccc1)[N+]2(C)C	ZINC000004887113	181167869	/nfs/dbraw/zinc/16/78/69/181167869.db2.gz	NRJDVMYLISHSNW-UGUYLWEFSA-N	1	0	318.393	2.012	1	5		DEBFRO
C[N+]1(C)[C@@H]2CC[C@H]1C[C@H](n1cc(C3(O)CCCCC3)nn1)C2	ZINC000100597403	717143570	/nfs/dbraw/zinc/14/35/70/717143570.db2.gz	CBJPPTMKCAXLDB-QKDCVEJESA-N	1	0	305.446	2.372	1	5		DEBFRO
C[N+]1(Cc2ccccc2)CCN([P@]2(=O)NCCCO2)CC1	ZINC000040566876	183103936	/nfs/dbraw/zinc/10/39/36/183103936.db2.gz	CBHXJTBZLMGQIE-NRFANRHFSA-N	1	0	310.358	2.067	1	5		DEBFRO
O=C(CCN1CC[N+]2(CCCC2)CC1)c1cccc([N+](=O)[O-])c1	ZINC000029311394	717118414	/nfs/dbraw/zinc/11/84/14/717118414.db2.gz	GCCNCMUYZHJQRN-UHFFFAOYSA-N	1	0	318.397	2.094	1	5		DEBFRO
Cc1ccc2nc3c(cccc3C(=O)NCC[NH+](C)C)nc2c1	ZINC000005808510	181285656	/nfs/dbraw/zinc/28/56/56/181285656.db2.gz	RQWNEKROIHNMQF-UHFFFAOYSA-N	1	0	308.385	2.383	1	5		DEBFRO
C[NH+](C)CCNC(=O)c1cccc2cc3cc(O)ccc3nc21	ZINC000005808486	181285900	/nfs/dbraw/zinc/28/59/00/181285900.db2.gz	WHIXILDYJOJOPD-UHFFFAOYSA-N	1	0	309.369	2.385	1	5		DEBFRO
COc1ccc(CCN2CC[N+]3(CC2)C[C@@H](C)O[C@@H](C)C3)cc1	ZINC000028961810	717116183	/nfs/dbraw/zinc/11/61/83/717116183.db2.gz	VLFNYTWLNNZDQY-CALCHBBNSA-N	1	0	319.469	2.177	1	5		DEBFRO
CO[C@H](COc1cccc2ccccc21)C[N+](C)(C)CCO	ZINC000028099093	717115041	/nfs/dbraw/zinc/11/50/41/717115041.db2.gz	RDVFLNVCFJGFHD-INIZCTEOSA-N	1	0	304.410	2.302	1	5		DEBFRO
COc1ccc(C(=O)NCC[NH+](C)C)c2nc3ccccc3nc12	ZINC000005808519	181285568	/nfs/dbraw/zinc/28/55/68/181285568.db2.gz	DUTZHQIOKDMYES-UHFFFAOYSA-N	1	0	324.384	2.083	1	5		DEBFRO
CC1(C)C[C@@H](O)[C@H]([C@@H](O)c2cccc([N+](=O)[O-])c2)C(C)(C)[NH2+]1	ZINC000013143605	181833342	/nfs/dbraw/zinc/83/33/42/181833342.db2.gz	QELWLAXNVYAKPA-MCIONIFRSA-N	1	0	308.378	2.156	1	5		DEBFRO
CC[N+]1(CCOC(=O)[C@H](CO)c2ccccc2)CCCCC1	ZINC000042966419	717128420	/nfs/dbraw/zinc/12/84/20/717128420.db2.gz	XKVJIEZQWRWRHD-QGZVFWFLSA-N	1	0	306.426	2.326	1	5		DEBFRO
COc1cccc2nc3c(cccc3C(=O)NCC[NH+](C)C)nc21	ZINC000005808521	181285630	/nfs/dbraw/zinc/28/56/30/181285630.db2.gz	MPTQOFJVHJLYRK-UHFFFAOYSA-N	1	0	324.384	2.083	1	5		DEBFRO
COc1ccc(CCN2CC[N+]3(CC2)C[C@H](C)O[C@@H](C)C3)cc1	ZINC000028961814	717116305	/nfs/dbraw/zinc/11/63/05/717116305.db2.gz	VLFNYTWLNNZDQY-IRXDYDNUSA-N	1	0	319.469	2.177	1	5		DEBFRO
CC[N+]1(C[C@@H](O)CO[C@H]2C[C@@H](C)CC(C)(C)C2)CCOCC1	ZINC000013307050	717107703	/nfs/dbraw/zinc/10/77/03/717107703.db2.gz	LDHSDHWSXOQHLI-ZACQAIPSSA-N	1	0	314.490	2.446	1	5		DEBFRO
C[C@H]1C[C@@H](OC[C@@H](O)C[N+]2(C)CCOCC2)CC(C)(C)C1	ZINC000002692843	717095164	/nfs/dbraw/zinc/09/51/64/717095164.db2.gz	FDQUJFFWDKRYJR-HRCADAONSA-N	1	0	300.463	2.056	1	5		DEBFRO
CC[N+](C)(CC)CCNC(=O)c1cc(Cl)c(N)cc1OC	ZINC000013600161	717108500	/nfs/dbraw/zinc/10/85/00/717108500.db2.gz	ZZRJLGCZRPYSHV-UHFFFAOYSA-O	1	0	314.837	2.147	1	5		DEBFRO
CC[N+]1(CCOC(=O)[C@@H](CO)c2ccccc2)CCCCC1	ZINC000042966417	717128277	/nfs/dbraw/zinc/12/82/77/717128277.db2.gz	XKVJIEZQWRWRHD-KRWDZBQOSA-N	1	0	306.426	2.326	1	5		DEBFRO
C[N+]1(Cc2ccccc2)CCN([P@@]2(=O)NCCCO2)CC1	ZINC000040566875	183103640	/nfs/dbraw/zinc/10/36/40/183103640.db2.gz	CBHXJTBZLMGQIE-OAQYLSRUSA-N	1	0	310.358	2.067	1	5		DEBFRO
C[N+]1(C)[C@@H]2CC[C@H]1CC(OC(=O)n1c3ccccc3[nH]c1=O)C2	ZINC000026188289	717114152	/nfs/dbraw/zinc/11/41/52/717114152.db2.gz	NDHRWNBDOBNPLT-FUNVUKJBSA-O	1	0	316.381	2.084	1	5		DEBFRO
C[NH+](C)CCCNC(=O)c1cccc2nc3ccccc3nc21	ZINC000005808522	181285832	/nfs/dbraw/zinc/28/58/32/181285832.db2.gz	JKMSMPGKSRAWDR-UHFFFAOYSA-N	1	0	308.385	2.465	1	5		DEBFRO
COc1ccc2nc3c(cccc3C(=O)NCC[NH+](C)C)nc2c1	ZINC000005808501	181285760	/nfs/dbraw/zinc/28/57/60/181285760.db2.gz	JZPFQGHDPGYORO-UHFFFAOYSA-N	1	0	324.384	2.083	1	5		DEBFRO
Cc1cc2nc3ccccc3nc2c(C(=O)NCC[NH+](C)C)c1	ZINC000005808518	181285995	/nfs/dbraw/zinc/28/59/95/181285995.db2.gz	NNRORILCTYSCHJ-UHFFFAOYSA-N	1	0	308.385	2.383	1	5		DEBFRO
COC(=O)[C@@H]1[C@@H]2CC[C@H](C[C@@H]1OC(=O)c1ccccc1)[N+]2(C)C	ZINC000029223696	182556845	/nfs/dbraw/zinc/55/68/45/182556845.db2.gz	NRJDVMYLISHSNW-FXUDXRNXSA-N	1	0	318.393	2.012	1	5		DEBFRO
COc1ccc2c(c1)oc1c(C[NH2+]C[C@@H](C)O)cccc1c2=O	ZINC000095590984	185381927	/nfs/dbraw/zinc/38/19/27/185381927.db2.gz	RSCZTQVWKMHIIA-LLVKDONJSA-N	1	0	313.353	2.425	1	5		DEBFRO
COc1ccc2c(c1)oc1c(C[NH2+][C@@H](C)CO)cccc1c2=O	ZINC000095588941	185381936	/nfs/dbraw/zinc/38/19/36/185381936.db2.gz	ZGIVCOVEGQBZSM-NSHDSACASA-N	1	0	313.353	2.425	1	5		DEBFRO