smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CN1c2cccnc2C[N@@H+](Cc2ccccc2O)CC[C@H]1CO	ZINC000225496451	407589237	/nfs/dbraw/zinc/58/92/37/407589237.db2.gz	WKPFHVWDKVTDOV-HNNXBMFYSA-N	1	0	313.401	1.990	40	10	biogenic,in-vitro	DDCBRO
C[N@@H+]1CCC[C@@H](C(=O)NCc2ccc(N3CCOCC3)cc2)C1	ZINC000216913008	490696956	/nfs/dbraw/zinc/69/69/56/490696956.db2.gz	QSGDDWBUVWZPRB-MRXNPFEDSA-N	1	0	317.433	1.481	40	10		DDCBRO
Cc1cc(C)c(O)c(C[N@@H+](C)Cc2c(C)[nH]c(=O)[nH]c2=O)c1	ZINC000001686484	406675938	/nfs/dbraw/zinc/67/59/38/406675938.db2.gz	IILWNCFEQJCEGI-UHFFFAOYSA-N	1	0	303.362	1.326	40	10		DDCBRO
CC(=O)N1C[C@@H]2C[N@H+](Cc3ccccc3O)CCN2C(C)(C)C1	ZINC000253402984	186307084	/nfs/dbraw/zinc/30/70/84/186307084.db2.gz	PFZGXIAHSMXWGP-INIZCTEOSA-N	1	0	317.433	1.519	40	10	biogenic,in-vitro	DDCBRO
C[N@@H+]1CCC[C@H](C(=O)NCc2ccc(N3CCOCC3)cc2)C1	ZINC000216913035	484142260	/nfs/dbraw/zinc/14/22/60/484142260.db2.gz	QSGDDWBUVWZPRB-INIZCTEOSA-N	1	0	317.433	1.481	40	10		DDCBRO
COc1ccc(N2CCN(C(=O)C[NH+]3CCCC3)CC2)cc1	ZINC000013561942	406862832	/nfs/dbraw/zinc/86/28/32/406862832.db2.gz	JHJRRHIWQMKJFG-UHFFFAOYSA-N	1	0	303.406	1.440	40	10		DDCBRO
[NH2+]=C1Nc2nc(=O)c3ccccc3n2[C@@H](c2ccccc2O)N1	ZINC000022239107	406890163	/nfs/dbraw/zinc/89/01/63/406890163.db2.gz	GVQTWRDFWZQHJP-ZDUSSCGKSA-N	1	0	307.313	1.389	40	10		DDCBRO
CN1c2ncccc2C[N@@H+](Cc2ccccc2O)CC[C@H]1CO	ZINC000225492848	257215009	/nfs/dbraw/zinc/21/50/09/257215009.db2.gz	FHJKLAPECJTZEH-INIZCTEOSA-N	1	0	313.401	1.990	40	10	biogenic,in-vitro	DDCBRO
CC(C)(C)OC(=O)N[C@H](COCc1ccccc1)C(=O)C[N+]#N	ZINC000306361960	539293958	/nfs/dbraw/zinc/29/39/58/539293958.db2.gz	QSUSHJCTLYBLNG-CYBMUJFWSA-N	1	0	319.361	1.966	40	10		DDCBRO
O=[N+]([O-])[C@H]1CCCC[C@H]1N(O)[N+](=O)[C@@H]1CCCC[C@@H]1[N+](=O)[O-]	ZINC000005375859	406733640	/nfs/dbraw/zinc/73/36/40/406733640.db2.gz	NSORCKLSDCGQTF-VPXYTZIXSA-N	1	0	316.314	1.635	40	10		DDCBRO
O=[N+]([O-])[C@H]1CCCC[C@H]1[N+](=O)N(O)[C@H]1CCCC[C@@H]1[N+](=O)[O-]	ZINC000005375898	280353091	/nfs/dbraw/zinc/35/30/91/280353091.db2.gz	NSORCKLSDCGQTF-TUHCZFAHSA-N	1	0	316.314	1.635	40	10		DDCBRO
COc1ccc(N2CCN(C(=O)[C@@H]3CCC[N@H+](C)C3)CC2)cc1	ZINC000081224296	192237749	/nfs/dbraw/zinc/23/77/49/192237749.db2.gz	HRRPIYZCLONMEO-OAHLLOKOSA-N	1	0	317.433	1.686	40	10		DDCBRO
Cc1cc(Cl)cc(C[N@@H+](C)Cc2c(C)[nH]c(=O)[nH]c2=O)c1O	ZINC000001686482	406675448	/nfs/dbraw/zinc/67/54/48/406675448.db2.gz	BIBGWHDGEZEVRU-UHFFFAOYSA-N	1	0	323.780	1.671	40	10		DDCBRO
COCc1cc(CC2([NH2+]Cc3ccccc3O)COC2)no1	ZINC000067897990	407289389	/nfs/dbraw/zinc/28/93/89/407289389.db2.gz	QAPJPMSVQAMEHD-UHFFFAOYSA-N	1	0	304.346	1.628	40	10	biogenic,in-vitro	DDCBRO
COc1ccc(N2CCN(C(=O)[C@H]3CCC[N@H+](C)C3)CC2)cc1	ZINC000081224293	192237791	/nfs/dbraw/zinc/23/77/91/192237791.db2.gz	HRRPIYZCLONMEO-HNNXBMFYSA-N	1	0	317.433	1.686	40	10		DDCBRO
COc1ccc(N2CCN(C(=O)C3CC[NH+](C)CC3)CC2)cc1	ZINC000072796192	191230693	/nfs/dbraw/zinc/23/06/93/191230693.db2.gz	FHDHOYVSPCSLCC-UHFFFAOYSA-N	1	0	317.433	1.686	40	10		DDCBRO
O=C1COC(c2ccccc2O)=NN1CCC[NH+]1CCCC1	ZINC000002026603	406680064	/nfs/dbraw/zinc/68/00/64/406680064.db2.gz	IZZNABZGGIDDSD-UHFFFAOYSA-N	1	0	303.362	1.399	40	10	in-vitro	DDCBRO
C[NH+]1CCN(c2ccc(CNC(=O)c3cccnc3)cc2)CC1	ZINC000049740656	331744308	/nfs/dbraw/zinc/74/43/08/331744308.db2.gz	XEYMMMAFYILHRB-UHFFFAOYSA-N	1	0	310.401	1.763	40	10		DDCBRO
CCOC(=O)C1=C(C)NC(=[NH2+])N[C@H]1c1ccc(N(C)C)cc1	ZINC000408732562	418811830	/nfs/dbraw/zinc/81/18/30/418811830.db2.gz	WYPOWDFYZBOTLV-AWEZNQCLSA-N	1	0	302.378	1.758	40	10		DDCBRO
Cc1cc(Cl)cc(CN(C)Cn2c(=O)cc[nH]c2=O)c1O	ZINC000001569514	406672384	/nfs/dbraw/zinc/67/23/84/406672384.db2.gz	APNHUNFNDKBIGO-UHFFFAOYSA-N	1	0	309.753	1.294	40	10		DDCBRO
O=[N+]([O-])[C@@H]1CCCC[C@@H]1N(O)[N+](=O)[C@H]1CCCC[C@H]1[N+](=O)[O-]	ZINC000257198460	407491510	/nfs/dbraw/zinc/49/15/10/407491510.db2.gz	NSORCKLSDCGQTF-LKJRXNKKSA-N	1	0	316.314	1.635	40	10		DDCBRO
C[C@@H]1C[N@@H+]2C[C@H](O)C[C@@H]2CN1Cc1ccc(N2CCCC2)cc1	ZINC000072324815	288314435	/nfs/dbraw/zinc/31/44/35/288314435.db2.gz	HBLTWNSXMOGVNU-ATZDWAIDSA-N	1	0	315.461	1.926	40	10		DDCBRO
[NH2+]=C1Nc2nc(=O)c3ccccc3n2[C@H](c2ccccc2O)N1	ZINC000022239106	256530216	/nfs/dbraw/zinc/53/02/16/256530216.db2.gz	GVQTWRDFWZQHJP-CYBMUJFWSA-N	1	0	307.313	1.389	40	10		DDCBRO
C[C@H]1C[N@@H+]2C[C@H](O)C[C@@H]2CN1Cc1ccc(N2CCCC2)cc1	ZINC000072324769	191123358	/nfs/dbraw/zinc/12/33/58/191123358.db2.gz	HBLTWNSXMOGVNU-KFKAGJAMSA-N	1	0	315.461	1.926	40	10		DDCBRO
COc1ccc(N2CC[NH2+][C@H](C(=O)NC3CCCC3)C2)cc1	ZINC000257269659	407529775	/nfs/dbraw/zinc/52/97/75/407529775.db2.gz	MQVKDNZIZTYNLL-INIZCTEOSA-N	1	0	303.406	1.532	40	10		DDCBRO
CN(C)Cc1cc(CC2([NH2+]Cc3ccccc3O)COC2)no1	ZINC000067897815	407289122	/nfs/dbraw/zinc/28/91/22/407289122.db2.gz	FLWSAIAXYPNMMD-UHFFFAOYSA-N	1	0	317.389	1.543	40	10	biogenic,in-vitro	DDCBRO
C[C@H]1C[N@@H+]2C[C@H](O)C[C@H]2CN1Cc1ccc(N2CCCC2)cc1	ZINC000072324770	406881341	/nfs/dbraw/zinc/88/13/41/406881341.db2.gz	HBLTWNSXMOGVNU-ZYSHUDEJSA-N	1	0	315.461	1.926	40	10		DDCBRO
O=[N+]([O-])[C@@H]1CCCC[C@H]1N(O)[N+](=O)[C@@H]1CCCC[C@@H]1[N+](=O)[O-]	ZINC000005375980	406733613	/nfs/dbraw/zinc/73/36/13/406733613.db2.gz	NSORCKLSDCGQTF-BRQHNHSWSA-N	1	0	316.314	1.635	40	10		DDCBRO
O=[N+]([O-])[C@@H]1CCCC[C@@H]1[N+](=O)N(O)[C@@H]1CCCC[C@@H]1[N+](=O)[O-]	ZINC000005375991	280353168	/nfs/dbraw/zinc/35/31/68/280353168.db2.gz	NSORCKLSDCGQTF-MGPMSFKISA-N	1	0	316.314	1.635	40	10		DDCBRO
CCOC(=O)C1=C(C)NC(=[NH2+])N[C@@H]1c1ccc(N(C)C)cc1	ZINC000408732563	418811268	/nfs/dbraw/zinc/81/12/68/418811268.db2.gz	WYPOWDFYZBOTLV-CQSZACIVSA-N	1	0	302.378	1.758	40	10		DDCBRO
O=[N+]([O-])[C@@H]1CCCC[C@H]1N(O)[N+](=O)[C@H]1CCCC[C@H]1[N+](=O)[O-]	ZINC000257198461	407490299	/nfs/dbraw/zinc/49/02/99/407490299.db2.gz	NSORCKLSDCGQTF-NXSVIKMSSA-N	1	0	316.314	1.635	40	10		DDCBRO
C[NH+]1CCC(C(=O)NCc2ccc(N3CCOCC3)cc2)CC1	ZINC000216922134	484142613	/nfs/dbraw/zinc/14/26/13/484142613.db2.gz	XCVIDLNLFZJZSR-UHFFFAOYSA-N	1	0	317.433	1.481	40	10		DDCBRO
COc1ccc(C[N@@H+]2CCc3c(=O)[nH]c(C)nc3C2)c(O)c1	ZINC000019576609	182131535	/nfs/dbraw/zinc/13/15/35/182131535.db2.gz	DNOCRZMMMNFLMV-UHFFFAOYSA-N	1	0	301.346	1.763	40	10		DDCBRO
C[C@@H]1C[N@@H+]2C[C@H](O)C[C@H]2CN1Cc1ccc(N2CCCC2)cc1	ZINC000072324816	191122868	/nfs/dbraw/zinc/12/28/68/191122868.db2.gz	HBLTWNSXMOGVNU-AYOQOUSVSA-N	1	0	315.461	1.926	40	10		DDCBRO
Cc1nc2c(c(=O)[nH]1)CC[C@@H]1C[N@H+](Cc3ccccc3O)C[C@H]21	ZINC000072336057	191126406	/nfs/dbraw/zinc/12/64/06/191126406.db2.gz	FVUNHKBTUYWNSL-DOMZBBRYSA-N	1	0	311.385	1.946	40	10		DDCBRO
O=[N+]([O-])[C@@H]1CCCC[C@@H]1N(O)[N+](=O)[C@H]1CCCC[C@@H]1[N+](=O)[O-]	ZINC000257198459	407489427	/nfs/dbraw/zinc/48/94/27/407489427.db2.gz	NSORCKLSDCGQTF-ADKPGIJLSA-N	1	0	316.314	1.635	40	10		DDCBRO
COc1ccc(N2CC[NH2+][C@@H](C(=O)NC3CCCC3)C2)cc1	ZINC000257269660	407530524	/nfs/dbraw/zinc/53/05/24/407530524.db2.gz	MQVKDNZIZTYNLL-MRXNPFEDSA-N	1	0	303.406	1.532	40	10		DDCBRO
COc1ccc(N2CCN(C(=O)C[NH2+]C3CCCC3)CC2)cc1	ZINC000004926809	181173501	/nfs/dbraw/zinc/17/35/01/181173501.db2.gz	HSIQOVWBCXTVPX-UHFFFAOYSA-N	1	0	317.433	1.876	40	10		DDCBRO
CC(C)(C)OC(=O)N[C@@H](COCc1ccccc1)C(=O)C[N+]#N	ZINC000096331752	539178237	/nfs/dbraw/zinc/17/82/37/539178237.db2.gz	QSUSHJCTLYBLNG-ZDUSSCGKSA-N	1	0	319.361	1.966	40	10		DDCBRO
Cc1nn(CCO)c(C)c1N[N+](=O)c1c(C)nn(CCO)c1C	ZINC000104154549	407348370	/nfs/dbraw/zinc/34/83/70/407348370.db2.gz	PJVSLEAQHXBIJR-UHFFFAOYSA-N	1	0	322.369	1.224	40	10		DDCBRO