smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
C[NH+](C)CCNc1ccc2nnn3c2c1c(=O)c1ccccc13	ZINC000005732905	181278285	/nfs/dbraw/zinc/27/82/85/181278285.db2.gz	VCUAYSCBVGFEMN-UHFFFAOYSA-N	1	0	307.357	1.807	1	5		DDBFRO
C[N+]1(C)[C@@H]2C[C@H](OC(=O)[C@H](O)c3cccs3)C[C@H]1[C@@H]1O[C@@H]12	ZINC000103242117	185440394	/nfs/dbraw/zinc/44/03/94/185440394.db2.gz	IEQDEQYQPBOGRZ-GOQSKOGNSA-N	1	0	310.395	1.082	1	5		DDBFRO
C[N+]1(C)[C@@H]2C[C@H](OC(=O)[C@H](O)c3ccccc3)C[C@H]1[C@@H]1O[C@@H]12	ZINC000103242113	717146555	/nfs/dbraw/zinc/14/65/55/717146555.db2.gz	ZNPMCGHXFROVLA-GTDBDLECSA-N	1	0	304.366	1.020	1	5		DDBFRO
C[C@@H]1C[N+]2(CCN([P@@]3(=O)NCCCO3)CC2)C[C@@H](C)O1	ZINC000169349508	717156022	/nfs/dbraw/zinc/15/60/22/717156022.db2.gz	SKDCRDOXBUJLFP-VFGMZZLHSA-N	1	0	304.351	1.044	1	5		DDBFRO
C[N+]1(C)[C@@H]2C[C@H](OC(=O)[C@@H](O)c3cccs3)C[C@H]1[C@@H]1O[C@@H]12	ZINC000103242120	717146620	/nfs/dbraw/zinc/14/66/20/717146620.db2.gz	IEQDEQYQPBOGRZ-LIHSWJCHSA-N	1	0	310.395	1.082	1	5		DDBFRO
N[C@](CCC[NH3+])(C(=O)OCc1ccc([N+](=O)[O-])cc1)C(F)F	ZINC000095556827	185379619	/nfs/dbraw/zinc/37/96/19/185379619.db2.gz	BGPFCMVNCMUMBS-ZDUSSCGKSA-N	1	0	317.292	1.340	1	5		DDBFRO
C[N+]1(C)[C@@H]2C[C@H](OC(=O)[C@@H](CO)c3ccccc3)C[C@H]1[C@H]1O[C@H]12	ZINC000104853521	194046742	/nfs/dbraw/zinc/04/67/42/194046742.db2.gz	LZCOQTDXKCNBEE-CVWVJMLGSA-N	1	0	318.393	1.063	1	5		DDBFRO
COc1ccc2c3c1O[C@H]1[C@@H](O)C=C[C@@H]4[C@@H](C2)[N+](C)(C)CC[C@]314	ZINC000169692270	717157200	/nfs/dbraw/zinc/15/72/00/717157200.db2.gz	MLIBORQWQWVNCO-CAALAKPESA-N	1	0	314.405	1.646	1	5		DDBFRO
COc1ccc2c3c1O[C@H]1[C@H](O)C=C[C@H]4[C@@H](C2)[N+](C)(C)CC[C@]314	ZINC000012478058	717106787	/nfs/dbraw/zinc/10/67/87/717106787.db2.gz	MLIBORQWQWVNCO-WVVQHKAJSA-N	1	0	314.405	1.646	1	5		DDBFRO
COC[C@@H]1C[NH2+]CCN1c1ccc2cc([N+](=O)[O-])ccc2n1	ZINC000028713289	696106839	/nfs/dbraw/zinc/10/68/39/696106839.db2.gz	BJHIWGNEPRZKSQ-ZDUSSCGKSA-N	1	0	302.334	1.568	1	5	in-vitro	DDBFRO
CC[N@@H+]1CCC[C@H]1CNC(=O)c1cc([N+](=O)[O-])cc(O)c1OC	ZINC000064453451	184297581	/nfs/dbraw/zinc/29/75/81/184297581.db2.gz	YFBWUDLPVMDGDF-JTQLQIEISA-N	1	0	323.349	1.523	1	5		DDBFRO
O=C(CN1CC[NH2+]CC1)Nc1nc2cc([N+](=O)[O-])ccc2s1	ZINC000073155955	191285699	/nfs/dbraw/zinc/28/56/99/191285699.db2.gz	BOOUZPPSRNFCNR-UHFFFAOYSA-N	1	0	321.362	1.048	1	5		DDBFRO
C[N+]1(C)[C@@H]2C[C@H](OC(=O)[C@@H](O)c3ccccc3)C[C@H]1[C@@H]1O[C@@H]12	ZINC000103242115	717146642	/nfs/dbraw/zinc/14/66/42/717146642.db2.gz	ZNPMCGHXFROVLA-OHQCYIMMSA-N	1	0	304.366	1.020	1	5		DDBFRO
O=c1[nH]c2cc(C[NH+]3CCCCCC3)c([N+](=O)[O-])cc2[nH]c1=O	ZINC000027755520	581101826	/nfs/dbraw/zinc/10/18/26/581101826.db2.gz	VYCUZXYANNGQGC-UHFFFAOYSA-N	1	0	318.333	1.501	1	5		DDBFRO
CC(C)(Cl)C(C)(C)[NH2+]C[C@H](O)Cn1ccnc1[N+](=O)[O-]	ZINC000026577774	182446607	/nfs/dbraw/zinc/44/66/07/182446607.db2.gz	QGMKRJCXNANVBZ-VIFPVBQESA-N	1	0	304.778	1.538	1	5		DDBFRO
CC[NH2+]CCN1C(=O)c2cccc3cc([N+](=O)[O-])cc(c32)C1=O	ZINC000028228055	182513023	/nfs/dbraw/zinc/51/30/23/182513023.db2.gz	YEMQZAOSWOIXLG-UHFFFAOYSA-N	1	0	313.313	1.954	1	5		DDBFRO
C[N+]1(C)[C@@H]2C[C@@H](OC(=O)C(=O)c3cccs3)C[C@H]1[C@@H]1O[C@@H]12	ZINC000473235326	717182863	/nfs/dbraw/zinc/18/28/63/717182863.db2.gz	XEEZXIVKXCCLHC-OTDFPYDRSA-N	1	0	308.379	1.231	1	5		DDBFRO
O=[P@@]1(N2CC[N+]3(CCc4ccccc4C3)CC2)NCCCO1	ZINC000040762785	183130800	/nfs/dbraw/zinc/13/08/00/183130800.db2.gz	UAYGVRUESRORCN-QFIPXVFZSA-N	1	0	322.369	1.993	1	5		DDBFRO
CC[C@@H](C)N1CCc2c([N+](=O)[O-])cc3[nH]c(=O)c(=O)[nH]c3c2C1	ZINC000013743359	581099061	/nfs/dbraw/zinc/09/90/61/581099061.db2.gz	FWZMAZYRTWFAAA-MRVPVSSYSA-N	1	0	318.333	1.281	1	5		DDBFRO
COC[C@H]1C[NH2+]CCN1c1ccc2cc([N+](=O)[O-])ccc2n1	ZINC000028713290	536592561	/nfs/dbraw/zinc/59/25/61/536592561.db2.gz	BJHIWGNEPRZKSQ-CYBMUJFWSA-N	1	0	302.334	1.568	1	5	in-vitro	DDBFRO
O=[P@]1(N2CC[N+]3(CCc4ccccc4C3)CC2)NCCCO1	ZINC000040762783	183130126	/nfs/dbraw/zinc/13/01/26/183130126.db2.gz	UAYGVRUESRORCN-JOCHJYFZSA-N	1	0	322.369	1.993	1	5		DDBFRO
CC[N+](C)(C)CCNC(=O)c1cc(Cl)c(N)cc1OC	ZINC000013600159	717108513	/nfs/dbraw/zinc/10/85/13/717108513.db2.gz	YEQFZLOVJHLIDQ-UHFFFAOYSA-O	1	0	300.810	1.757	1	5		DDBFRO
C[C@@H]1C[N+]2(CCN([P@@]3(=O)NCCCO3)CC2)C[C@H](C)O1	ZINC000040565767	183103470	/nfs/dbraw/zinc/10/34/70/183103470.db2.gz	SKDCRDOXBUJLFP-MTJIALIYSA-N	1	0	304.351	1.044	1	5		DDBFRO
CC(C)(CCS(=O)(=O)CC[N+](C)(C)C)N(Cl)Cl	ZINC000071341125	717132887	/nfs/dbraw/zinc/13/28/87/717132887.db2.gz	CGZSIIKJWMYQRI-UHFFFAOYSA-N	1	0	306.279	1.886	1	5		DDBFRO
CC[C@H](C)N1CCc2c([N+](=O)[O-])cc3[nH]c(=O)c(=O)[nH]c3c2C1	ZINC000013743360	581099317	/nfs/dbraw/zinc/09/93/17/581099317.db2.gz	FWZMAZYRTWFAAA-QMMMGPOBSA-N	1	0	318.333	1.281	1	5		DDBFRO
C[N+]1(C)[C@@H]2C[C@@H](OC(=O)[C@@H](CO)c3ccccc3)C[C@H]1[C@H]1O[C@H]12	ZINC000253979324	717169568	/nfs/dbraw/zinc/16/95/68/717169568.db2.gz	LZCOQTDXKCNBEE-ROIMOXLHSA-N	1	0	318.393	1.063	1	5		DDBFRO
C[C@@H]1C[N+]2(CCN([P@]3(=O)NCCCO3)CC2)C[C@H](C)O1	ZINC000102103438	717145186	/nfs/dbraw/zinc/14/51/86/717145186.db2.gz	SKDCRDOXBUJLFP-RDXCRGQUSA-N	1	0	304.351	1.044	1	5		DDBFRO
C[N+]1(C)[C@@H]2CC(OC(=O)[C@@H](CO)c3ccccc3)C[C@H]1[C@H]1O[C@H]12	ZINC000002034193	717093685	/nfs/dbraw/zinc/09/36/85/717093685.db2.gz	LZCOQTDXKCNBEE-CTBOZYAPSA-N	1	0	318.393	1.063	1	5		DDBFRO
COc1ccc2c3c1O[C@H]1[C@@H](O)C=C[C@H]4[C@@H](C2)[N+](C)(C)CC[C@]314	ZINC000005764762	717101618	/nfs/dbraw/zinc/10/16/18/717101618.db2.gz	MLIBORQWQWVNCO-LEPYJNQMSA-N	1	0	314.405	1.646	1	5	in-man	DDBFRO
COc1ccc2c3c1O[C@H]1[C@H](O)C=C[C@@H]4[C@@H](C2)[N+](C)(C)CC[C@]314	ZINC000012478065	717106929	/nfs/dbraw/zinc/10/69/29/717106929.db2.gz	MLIBORQWQWVNCO-QQJUHFMZSA-N	1	0	314.405	1.646	1	5		DDBFRO
C[C@@H]1C[N+]2(CCN([P@]3(=O)NCCCO3)CC2)C[C@@H](C)O1	ZINC000058558921	184122122	/nfs/dbraw/zinc/12/21/22/184122122.db2.gz	SKDCRDOXBUJLFP-IZDJOXEWSA-N	1	0	304.351	1.044	1	5		DDBFRO
COc1nn(CCOCC[NH+](C)C)c2ccc([N+](=O)[O-])cc21	ZINC000040939831	183150129	/nfs/dbraw/zinc/15/01/29/183150129.db2.gz	VACYULGTAAVLDV-UHFFFAOYSA-N	1	0	308.338	1.531	1	5		DDBFRO
C[N+]1(C)[C@@H]2CC(OC(=O)[C@H](CO)c3ccccc3)C[C@H]1[C@H]1O[C@H]12	ZINC000000525860	717087817	/nfs/dbraw/zinc/08/78/17/717087817.db2.gz	LZCOQTDXKCNBEE-BTDKIVGNSA-N	1	0	318.393	1.063	1	5		DDBFRO
O=C1C[C@@H](C[N+](=O)[O-])C[C@@H]2[C@H]3CCC[N@@H+]4CCC[C@@H](CN12)[C@@H]34	ZINC000066078303	184387449	/nfs/dbraw/zinc/38/74/49/184387449.db2.gz	PMNWLKZNANMBTF-JAAXMTQOSA-N	1	0	307.394	1.375	1	5		DDBFRO
O=C1C[C@H](C[N+](=O)[O-])C[C@@H]2[C@H]3CCC[N@@H+]4CCC[C@@H](CN12)[C@@H]34	ZINC000066078306	184387837	/nfs/dbraw/zinc/38/78/37/184387837.db2.gz	PMNWLKZNANMBTF-SGPHBRAGSA-N	1	0	307.394	1.375	1	5		DDBFRO
[NH3+]CCOc1ccccc1C(=O)Nc1ncc([N+](=O)[O-])s1	ZINC000066166266	184394615	/nfs/dbraw/zinc/39/46/15/184394615.db2.gz	NDCNDSQXSVWMDL-UHFFFAOYSA-N	1	0	308.319	1.641	1	5		DDBFRO
CC[NH2+]CCNc1ccc2nnn3c2c1c(=O)c1cc(O)ccc13	ZINC000103222443	185439127	/nfs/dbraw/zinc/43/91/27/185439127.db2.gz	FFNQVCSPGWTLKY-UHFFFAOYSA-N	1	0	323.356	1.561	1	5		DDBFRO
C[N+]1(C)[C@@H]2CC(OC(=O)[C@H](CO)c3ccccc3)C[C@H]1[C@@H]1O[C@@H]12	ZINC000013125932	181831042	/nfs/dbraw/zinc/83/10/42/181831042.db2.gz	LZCOQTDXKCNBEE-XJMZPCNVSA-N	1	0	318.393	1.063	1	5	in-vitro	DDBFRO
COc1ccc2c3c1O[C@H]1[C@@H](O)C=C[C@@H]4[C@H](C2)[N+](C)(C)CC[C@@]314	ZINC000095753164	717140046	/nfs/dbraw/zinc/14/00/46/717140046.db2.gz	MLIBORQWQWVNCO-ZJWNOPSBSA-N	1	0	314.405	1.646	1	5		DDBFRO
O=C(NCC[NH2+]CCO)c1cccc2nc3ccccc3nc21	ZINC000027895035	182496082	/nfs/dbraw/zinc/49/60/82/182496082.db2.gz	ZBTFOAMZHXEBGO-UHFFFAOYSA-N	1	0	310.357	1.095	1	5		DDBFRO