smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
O=[N+]([O-])c1ccc(S(=O)(=O)N2CCN(Cc3ccc4cccnc4c3O)CC2)cc1	ZINC000053230247	563141381	/nfs/dbraw/zinc/14/13/81/563141381.db2.gz	OYHOETVIOGVJPP-UHFFFAOYSA-N	0	0	428.470	2.355	1	10		IECFRN
CN(C)c1ccc([C@@H]2SCC(=O)N2NC(=O)Cn2ncc3cc([N+](=O)[O-])ccc32)cc1	ZINC000064553200	563155854	/nfs/dbraw/zinc/15/58/54/563155854.db2.gz	GIMQBXWKJVVQOP-FQEVSTJZSA-N	0	0	440.485	2.316	1	10		IECFRN
CCOC(=O)[P@](=O)(OCC)OC[C@@H]1O[C@@H](n2cc(C)c(=O)[nH]c2=O)C[C@@H]1N=[N+]=[N-]	ZINC000027109673	563040132	/nfs/dbraw/zinc/04/01/32/563040132.db2.gz	UJPQXYKPTBTVPZ-OHQMKMRYSA-N	0	0	431.342	2.214	1	10		IECFRN
CCCCCCN(S(=O)(=O)c1ccc(O)c(O)c1)S(=O)(=O)c1ccc(O)c(O)c1	ZINC000045365969	563133062	/nfs/dbraw/zinc/13/30/62/563133062.db2.gz	ZJLHSPLLXQXMBJ-UHFFFAOYSA-N	0	0	445.515	2.469	1	10		IECFRN
COC1=CC(=O)N(c2ccc3[nH]cnc3c2)[C@H]1c1ccc(N2CCS(=O)(=O)CC2)cc1	ZINC000096172357	563195664	/nfs/dbraw/zinc/19/56/64/563195664.db2.gz	BUBCYTPLJASONC-QFIPXVFZSA-N	0	0	438.509	2.416	1	10		IECFRN
COc1ccc(N2CCN(C(=O)CSc3nnc(NC(=O)C4CC4)s3)CC2)cc1	ZINC000001381601	562921526	/nfs/dbraw/zinc/92/15/26/562921526.db2.gz	NYHRLEZMHRGFLZ-UHFFFAOYSA-N	0	0	433.559	2.336	3	10		IECFRN
Cc1cn([C@@H]2C[C@@H](N=[N+]=[N-])[C@H](COC(=O)OCCCCCCCCO)O2)c(=O)[nH]c1=O	ZINC000038145250	563096237	/nfs/dbraw/zinc/09/62/37/563096237.db2.gz	RGLHAGUTVZIGCP-PMPSAXMXSA-N	0	0	439.469	2.298	1	10		IECFRN
Cc1cn([C@@H]2C[C@@H](N=[N+]=[N-])[C@@H](COC(=O)OCCCCCCCCO)O2)c(=O)[nH]c1=O	ZINC000026816560	563036680	/nfs/dbraw/zinc/03/66/80/563036680.db2.gz	RGLHAGUTVZIGCP-OAGGEKHMSA-N	0	0	439.469	2.298	1	10		IECFRN
COc1ccc(S(=O)(=O)N2CCN(Cc3ccc4cccnc4c3O)CC2)cc1OC	ZINC000053242963	563141475	/nfs/dbraw/zinc/14/14/75/563141475.db2.gz	UMQNQYUOUMUWRJ-UHFFFAOYSA-N	0	0	443.525	2.464	1	10		IECFRN
Cc1ccc(S(=O)(=O)N2Cc3cnnn3-c3ccc(N4CCOCC4)cc3C2)cc1	ZINC000095569400	563184092	/nfs/dbraw/zinc/18/40/92/563184092.db2.gz	CMRAVPVQEPLVBE-UHFFFAOYSA-N	0	0	425.514	2.117	3	10		IECFRN
CN1CCN(C(=O)[C@@H]2Cc3c4ccccc4[nH]c3[C@H]3N(C)c4ccccc4C(=O)N23)CC1	ZINC000096940368	563200169	/nfs/dbraw/zinc/20/01/69/563200169.db2.gz	BZGOHZANQYHEHZ-GMAHTHKFSA-N	0	0	429.524	2.457	1	10		IECFRN
COc1cccc([C@@H]2[NH2+][C@@](C)(C(=O)[O-])[C@@H]3C(=O)N(c4cccc(Cl)c4)C(=O)[C@H]23)c1O	ZINC000035174215	524131580	/nfs/dbraw/zinc/13/15/80/524131580.db2.gz	PFTNSCOIHWRMNH-VCAMNPENSA-N	0	0	430.844	2.348	2	10		IECFRN
COC(=O)CCCNC(=O)NCc1cc(O)c(O)c(Br)c1Br	ZINC000013450081	562987263	/nfs/dbraw/zinc/98/72/63/562987263.db2.gz	LYBIWQWLDSLCDP-UHFFFAOYSA-N	0	0	440.088	2.375	1	10		IECFRN
Cc1cc(C)cc(C(=O)N[C@@H](CC(N)=O)c2ccc(N3CCN(C)CC3)c([N+](=O)[O-])c2)c1	ZINC000015937540	563019285	/nfs/dbraw/zinc/01/92/85/563019285.db2.gz	MNXLAAOZWAESRJ-IBGZPJMESA-N	0	0	439.516	2.310	3	10		IECFRN
Cc1cn([C@@H]2C[C@H](N=[N+]=[N-])[C@@H](COC(=O)OCCCCCCCCO)O2)c(=O)[nH]c1=O	ZINC000026816569	563036734	/nfs/dbraw/zinc/03/67/34/563036734.db2.gz	RGLHAGUTVZIGCP-XHSDSOJGSA-N	0	0	439.469	2.298	1	10		IECFRN
CCCOCCn1c2cc(-c3ccc(OC)nc3)ncc2nc(N[C@H](CC)CO)c1=O	ZINC000045316547	563129854	/nfs/dbraw/zinc/12/98/54/563129854.db2.gz	UYKOSUGLZKJVLU-MRXNPFEDSA-N	0	0	427.505	2.472	1	10		IECFRN
CO[C@]12[C@H]3N[C@H]3CN1c1c(c(O)c(/N=N/C(=O)OC(C)(C)C)c(C)c1O)[C@H]2COC(N)=O	ZINC000053127904	563141033	/nfs/dbraw/zinc/14/10/33/563141033.db2.gz	FGMWSXRMSSZPHX-HPGZDJNISA-N	0	0	449.464	2.121	1	10		IECFRN
O=[N+]([O-])c1ccccc1S(=O)(=O)N1CCN(Cc2ccc3cccnc3c2O)CC1	ZINC000053314291	563142093	/nfs/dbraw/zinc/14/20/93/563142093.db2.gz	IFPYFCNTTMUOMY-UHFFFAOYSA-N	0	0	428.470	2.355	1	10		IECFRN
COc1ccc(-n2c(-c3ccc(N(C)C)cc3)nc3c2c(=O)n(C)c(=O)n3C)cc1OC	ZINC000072172315	563165144	/nfs/dbraw/zinc/16/51/44/563165144.db2.gz	VJFZNRASPFBPFD-UHFFFAOYSA-N	0	0	435.484	2.173	1	10		IECFRN
CN1CCN(C(=O)[C@H]2Cc3c4ccccc4[nH]c3[C@@H]3N(C)c4ccccc4C(=O)N23)CC1	ZINC000096940369	563200199	/nfs/dbraw/zinc/20/01/99/563200199.db2.gz	BZGOHZANQYHEHZ-FYYLOGMGSA-N	0	0	429.524	2.457	1	10		IECFRN
COc1ccc(N2CCN(C(=O)Cn3cnc4nc5c(cc4c3=O)CCCC5)CC2)cc1	ZINC000008610405	536685388	/nfs/dbraw/zinc/68/53/88/536685388.db2.gz	CZSACAPINYFPQV-UHFFFAOYSA-N	0	0	433.512	2.028	1	10		IECFRN
Cc1cc(C)cc(C(=O)N[C@H](CC(N)=O)c2ccc(N3CCN(C)CC3)c([N+](=O)[O-])c2)c1	ZINC000015937539	563019280	/nfs/dbraw/zinc/01/92/80/563019280.db2.gz	MNXLAAOZWAESRJ-LJQANCHMSA-N	0	0	439.516	2.310	3	10		IECFRN
COC(=O)NCCc1[nH]nc2c1C(=O)c1c(OC)c(Cl)c(Cl)c(OC)c1C2=O	ZINC000045338516	563131772	/nfs/dbraw/zinc/13/17/72/563131772.db2.gz	JPZQPQKEEWNUEC-UHFFFAOYSA-N	0	0	428.228	2.408	1	10		IECFRN
Cc1ccc(/C=C/C(=O)N2CCN(CCCNC(=O)c3cc(O)c(O)c(O)c3)CC2)cc1	ZINC000058590522	563145342	/nfs/dbraw/zinc/14/53/42/563145342.db2.gz	RTPNTKLGUUHIBG-BQYQJAHWSA-N	0	0	439.512	2.089	1	10		IECFRN
Cc1cn([C@@H]2C[C@H](N=[N+]=[N-])[C@H](COC(=O)OCCCCCCCCO)O2)c(=O)[nH]c1=O	ZINC000038145248	563096261	/nfs/dbraw/zinc/09/62/61/563096261.db2.gz	RGLHAGUTVZIGCP-JYJNAYRXSA-N	0	0	439.469	2.298	1	10		IECFRN
CC(=S)NNC[C@H]1CN(c2ccc(OCCN3CCSCC3)c(F)c2)C(=O)O1	ZINC000027411721	563041897	/nfs/dbraw/zinc/04/18/97/563041897.db2.gz	SKYSRVJACHXOHO-HNNXBMFYSA-N	0	0	428.555	2.020	1	10		IECFRN
CC1(C)OC(=O)[C@@]2(C[C@H]3OC(C)(C)O[C@H]3[C@H](OC(=O)/C=C/c3ccc(O)c(O)c3)C2)O1	ZINC000040393509	563100224	/nfs/dbraw/zinc/10/02/24/563100224.db2.gz	UDVGHVNGBSBPLG-KRJBKCEQSA-N	0	0	434.441	2.385	1	10		IECFRN
COc1cc(C)cc2c1C(=O)[C@@H]1O[C@]1(c1c(C)cc3c(c1OC)C(=O)[C@@H]1O[C@@H]1C3=O)C2=O	ZINC000058692891	563146097	/nfs/dbraw/zinc/14/60/97/563146097.db2.gz	CMIBCIHGEZKFSR-AWAHEQQVSA-N	0	0	434.400	2.140	1	10		IECFRN
CN(C)c1ccc([C@H]2SCC(=O)N2NC(=O)Cn2ncc3cc([N+](=O)[O-])ccc32)cc1	ZINC000064553197	563155812	/nfs/dbraw/zinc/15/58/12/563155812.db2.gz	GIMQBXWKJVVQOP-HXUWFJFHSA-N	0	0	440.485	2.316	1	10		IECFRN
CCOC(=O)c1nnc2c(/N=N/c3c(C)n(C)n(-c4ccccc4)c3=O)c(C)nn2c1N	ZINC000084671691	563175385	/nfs/dbraw/zinc/17/53/85/563175385.db2.gz	ABBOFSTTXSJNFM-GHVJWSGMSA-N	0	0	435.448	2.405	1	10		IECFRN
COC1=CC(=O)N(c2ccc3[nH]cnc3c2)[C@@H]1c1ccc(N2CCS(=O)(=O)CC2)cc1	ZINC000096172356	563195678	/nfs/dbraw/zinc/19/56/78/563195678.db2.gz	BUBCYTPLJASONC-JOCHJYFZSA-N	0	0	438.509	2.416	1	10		IECFRN
CC(=O)O[C@@H]([C@H]1C[C@@H]1C(=O)[C@@H](C)OC(=O)/C=C/c1ccc(O)c(O)c1)[C@H]1CC=CC(=O)O1	ZINC000049055065	563137186	/nfs/dbraw/zinc/13/71/86/563137186.db2.gz	AYUDDNXPNFAQHF-CIHCSGAVSA-N	0	0	444.436	2.051	1	10		IECFRN
COc1ccccc1CNC(=O)C[C@@H]1C[C@H]2c3cc(N(C)C)ccc3O[C@H]2[C@H](CO)O1	ZINC000061922825	563149484	/nfs/dbraw/zinc/14/94/84/563149484.db2.gz	YXRWVZTUBKEEPU-UNBWHIKDSA-N	0	0	426.513	2.462	3	10		IECFRN
Cc1nc2sc(S(N)(=O)=O)nn2c(=O)c1/N=N/c1ccc(Br)cc1	ZINC000072180675	563166929	/nfs/dbraw/zinc/16/69/29/563166929.db2.gz	MIHXVEZQSAXVMB-WUKNDPDISA-N	0	0	429.281	2.285	1	10		IECFRN
CCOC(=O)[P@](=O)(OCC)OC[C@@H]1O[C@@H](n2cc(C)c(=O)[nH]c2=O)C[C@H]1N=[N+]=[N-]	ZINC000040698184	563105895	/nfs/dbraw/zinc/10/58/95/563105895.db2.gz	UJPQXYKPTBTVPZ-LJKOQLASSA-N	0	0	431.342	2.214	1	10		IECFRN
CSCC[C@H](NC(=O)/C=C/c1ccc(O)c(O)c1)C(=O)NCCc1ccc(O)c(O)c1	ZINC000082152511	563173332	/nfs/dbraw/zinc/17/33/32/563173332.db2.gz	AHFOYWFURLFECJ-RRGWEWPQSA-N	0	0	446.525	2.119	1	10		IECFRN
COc1ccc2c(c1)c(/C=C1/c3cc(S(N)(=O)=O)ccc3NC1=O)cn2CCCO	ZINC000013538967	562992578	/nfs/dbraw/zinc/99/25/78/562992578.db2.gz	UCMHGBCESZOZPQ-NVMNQCDNSA-N	0	0	427.482	2.172	1	10		IECFRN
O=S(=O)(c1ccc(O)c(O)c1)N(C1CCCCC1)S(=O)(=O)c1ccc(O)c(O)c1	ZINC000045371125	563133337	/nfs/dbraw/zinc/13/33/37/563133337.db2.gz	GINZDZUXJCCWBN-UHFFFAOYSA-N	0	0	443.499	2.221	1	10		IECFRN
COc1ccc(N2CCOCC2)c2cc(C(=O)NC3CCN(c4ncccn4)CC3)oc21	ZINC000049034932	563136219	/nfs/dbraw/zinc/13/62/19/563136219.db2.gz	YHRJFTFVILMZLD-UHFFFAOYSA-N	0	0	437.500	2.467	1	10		IECFRN
CC(=O)O[C@@H]([C@H]1C[C@@H]1C(=O)[C@H](C)OC(=O)/C=C/c1ccc(O)c(O)c1)[C@H]1CC=CC(=O)O1	ZINC000049055062	563137096	/nfs/dbraw/zinc/13/70/96/563137096.db2.gz	AYUDDNXPNFAQHF-VBHVBIRISA-N	0	0	444.436	2.051	1	10		IECFRN
Cc1c(C(=O)N2CCN(C)CC2)cc(-c2ccccc2)n1-c1ccc(S(N)(=O)=O)cc1	ZINC000064511763	563153982	/nfs/dbraw/zinc/15/39/82/563153982.db2.gz	PTGLKWZOIOHGES-UHFFFAOYSA-N	0	0	438.553	2.488	1	10		IECFRN
O=C(NCCCCNC(=O)c1cc2cc(O)c(O)cc2[nH]1)c1cc2cc(O)c(O)cc2[nH]1	ZINC000035001342	563088707	/nfs/dbraw/zinc/08/87/07/563088707.db2.gz	TYRJRBAMVHMUTQ-UHFFFAOYSA-N	0	0	438.440	2.412	1	10		IECFRN
CCN(C)CC(=O)Nc1cccc2c1C(=O)c1c(NC(=O)CN(C)CC)cccc1C2=O	ZINC000073274144	563171561	/nfs/dbraw/zinc/17/15/61/563171561.db2.gz	JVOFNNZQBCQFCV-UHFFFAOYSA-N	0	0	436.512	2.242	1	10		IECFRN
OC[C@@H]1O[C@H](Oc2ccc(Nc3c4ccccc4[nH+]c4ccccc43)cc2)[C@@H](O)[C@H](O)[C@H]1O	ZINC000084632020	563174645	/nfs/dbraw/zinc/17/46/45/563174645.db2.gz	KDVZTVVULZSKQC-JRBASJLZSA-N	0	0	448.475	2.310	1	10		IECFRN