smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
C[NH2+]CCc1cc(Br)c(OCCC[NH+](C)C)c(Br)c1	ZINC000014594686	204537708	/nfs/dbraw/zinc/53/77/08/204537708.db2.gz	PUVVRIHOYZBUTM-UHFFFAOYSA-N	2	0	394.151	3.304	1	0		GGAFRP
CC1(C)C=C(C(=O)NCCC[NH2+]Cc2ccc(C(F)(F)F)cc2)C(C)(C)[NH2+]1	ZINC000040791336	205072243	/nfs/dbraw/zinc/07/22/43/205072243.db2.gz	AOKUNKZPHGVVEQ-UHFFFAOYSA-N	2	0	383.458	3.388	1	0		GGAFRP
COc1ccc(C[NH+]2CCCC2)cc1OC[C@@H](O)C[N@H+](C)Cc1ccccc1	ZINC000014953054	205180566	/nfs/dbraw/zinc/18/05/66/205180566.db2.gz	XWFJCHUZRZMQMB-NRFANRHFSA-N	2	0	384.520	3.163	1	0		GGAFRP
COC(=O)C[C@@H](CCCCc1ccc(NC(N)=[NH2+])cc1)c1cccc(C(N)=[NH2+])c1	ZINC000013776606	581096673	/nfs/dbraw/zinc/09/66/73/581096673.db2.gz	FKTIPOLHKSMAHY-QGZVFWFLSA-N	2	0	395.507	3.336	1	0		GGAFRP
CC1(C)O[C@@]2([C@H]3CCC[C@@H](Cc4ccc(N)nc4)C3)CC[C@@H]1[C@]([NH3+])(CCO)C2	ZINC000085543226	291125228	/nfs/dbraw/zinc/12/52/28/291125228.db2.gz	APTJHZQAAILDDY-UGKDEMOMSA-N	2	0	387.568	3.440	1	0	biogenic,in-vitro	GGAFRP
O=C(NC1CC1)C1CC[NH+](C2CCN(Cc3ccc4ccccc4n3)CC2)CC1	ZINC000011662493	206225806	/nfs/dbraw/zinc/22/58/06/206225806.db2.gz	PSDBJMCESLTLDL-UHFFFAOYSA-N	2	0	392.547	3.190	1	0		GGAFRP
O[C@H](COc1cccc(C[NH+]2CCSCC2)c1)C[N@@H+]1CCc2ccccc2C1	ZINC000012210014	207286145	/nfs/dbraw/zinc/28/61/45/207286145.db2.gz	GAEGVHXSFBDDDH-QFIPXVFZSA-N	2	0	398.572	3.033	1	0		GGAFRP
C(\c1ccc(C2=[NH+]CCN2)cc1)=C1/CCCN(c2ccc(C3=[NH+]CCN3)cc2)C1	ZINC000025996962	207309024	/nfs/dbraw/zinc/30/90/24/207309024.db2.gz	YYVFIGGEWQGLMO-MNDPQUGUSA-N	2	0	385.515	3.070	1	0		GGAFRP
CC[C@@H](COC(=O)CC1(C[NH3+])CCCCC1)OC(=O)C[C@H](C[NH3+])CC(C)C	ZINC000026504931	207315156	/nfs/dbraw/zinc/31/51/56/207315156.db2.gz	UTTCXJPRBWXLMX-MSOLQXFVSA-N	2	0	384.561	3.162	1	0		GGAFRP
CC(C)C[C@@H](C[NH3+])CC(=O)O[C@H](C)CCOC(=O)CC1(C[NH3+])CCCCC1	ZINC000026504944	207315267	/nfs/dbraw/zinc/31/52/67/207315267.db2.gz	ZGALBOGENJIMGG-QZTJIDSGSA-N	2	0	384.561	3.162	1	0		GGAFRP
NC(=[NH2+])c1ccc(-n2ccc3ccc(NC(=O)c4cccc(C(N)=[NH2+])c4)cc32)cc1	ZINC000028022944	207334311	/nfs/dbraw/zinc/33/43/11/207334311.db2.gz	KKHFYGCPCQZFRA-UHFFFAOYSA-N	2	0	396.454	3.451	1	0		GGAFRP
CC[NH2+]CCCN1CC[NH+](CCCNc2ccnc3cc(Cl)ccc32)CC1	ZINC000027628866	207328534	/nfs/dbraw/zinc/32/85/34/207328534.db2.gz	DPANAKKCKYNGAY-UHFFFAOYSA-N	2	0	389.975	3.307	1	0		GGAFRP
COc1ccc2[n+](c1OCCC[NH+]1CCCCC1)CCc1cc3c(cc1-2)OCO3	ZINC000028865089	207350084	/nfs/dbraw/zinc/35/00/84/207350084.db2.gz	CPKXWWLAEIQOQK-UHFFFAOYSA-N	2	0	397.495	3.189	1	0		GGAFRP
COC(=O)[C@H]1CCC[C@@H]([NH+]2CCC([C@H]([NH3+])Cc3cc(F)ccc3F)CC2)C1	ZINC000066075812	207877993	/nfs/dbraw/zinc/87/79/93/207877993.db2.gz	ULGNQMQAXLOXHB-QKYXUNIQSA-N	2	0	380.479	3.278	1	0		GGAFRP
COc1ccc(C(F)(F)F)c[n+]1CCC[n+]1cc(C(F)(F)F)ccc1OC	ZINC000096938836	208331281	/nfs/dbraw/zinc/33/12/81/208331281.db2.gz	FJQPUICPLRBFJO-UHFFFAOYSA-N	2	0	396.331	3.407	1	0		GGAFRP
CC[NH+](CC)CCC[C@H](C)Nc1c(N[C@@H](C)CCC[NH+](CC)CC)c(=O)c1=O	ZINC000169326109	208731028	/nfs/dbraw/zinc/73/10/28/208731028.db2.gz	DUMPTKHXGWYDCR-ROUUACIJSA-N	2	0	394.604	3.127	1	0		GGAFRP
O=C([C@@H]1CC12CCN(c1cc[nH+]cc1)CC2)N1CC[NH+](C2CCCCC2)CC1	ZINC000103243020	136191054	/nfs/dbraw/zinc/19/10/54/136191054.db2.gz	VBIOHMFBWGEKCI-NRFANRHFSA-N	2	0	382.552	3.165	1	0		GGAFRP
[NH2+]=C(NCCCC[NH2+]CCCNC(=[NH2+])Nc1ccccc1)Nc1ccccc1	ZINC000095604382	222359500	/nfs/dbraw/zinc/35/95/00/222359500.db2.gz	USXUJVQXSFBIBC-UHFFFAOYSA-N	3	0	381.528	3.019	1	0		GGAFRP
COC(=O)[C@@H]1CCC[C@H]([NH+]2CCC([C@H]([NH3+])Cc3cc(F)ccc3F)CC2)C1	ZINC000066075806	210999806	/nfs/dbraw/zinc/99/98/06/210999806.db2.gz	ULGNQMQAXLOXHB-MOXGXCLJSA-N	2	0	380.479	3.278	1	0		GGAFRP
COC(=O)C[C@H](CCCCc1ccc(NC(N)=[NH2+])cc1)c1cccc(C(N)=[NH2+])c1	ZINC000038426587	581096621	/nfs/dbraw/zinc/09/66/21/581096621.db2.gz	FKTIPOLHKSMAHY-KRWDZBQOSA-N	2	0	395.507	3.336	1	0		GGAFRP
COc1ccc(C[NH+](CCCC[NH3+])Cc2ccc(OC)cc2OC)c(OC)c1	ZINC000027656820	1400072206	/nfs/dbraw/zinc/07/22/06/1400072206.db2.gz	LFUMEEGLXXWAKD-UHFFFAOYSA-N	2	0	388.508	3.462	1	0		GGAFRP
c1cc(-c2ccc(C3=[NH+]CCN3)cc2)oc1-c1nc2cc(C3=[NH+]CCN3)ccc2[nH]1	ZINC000029569987	212158406	/nfs/dbraw/zinc/15/84/06/212158406.db2.gz	YZJPVWWVBOFEMQ-UHFFFAOYSA-N	2	0	396.454	3.190	1	0		GGAFRP
c1cc(C2=[NH+]CCN2)ccc1OCCCCCOc1ccc(C2=[NH+]CCN2)cc1	ZINC000006092813	212148635	/nfs/dbraw/zinc/14/86/35/212148635.db2.gz	OIXYPNVIRVOZFH-UHFFFAOYSA-N	2	0	392.503	3.014	1	0		GGAFRP
O=C(NC[C@@H]1CCCO1)C1CC[NH+](C2CC[NH+](C3CCCCCC3)CC2)CC1	ZINC000012442176	221196121	/nfs/dbraw/zinc/19/61/21/221196121.db2.gz	ACHTVAWNTNIJDM-QFIPXVFZSA-N	2	0	391.600	3.181	3	0		GGAFRP
CC(=O)N1CCC([N@H+](C[C@@H]2CCCO2)CC2CC[NH+](C3CCCC3)CC2)CC1	ZINC000015069594	221329329	/nfs/dbraw/zinc/32/93/29/221329329.db2.gz	DWQHHJXACUAMSD-QHCPKHFHSA-N	2	0	391.600	3.133	1	0		GGAFRP
[NH3+][C@H](Cc1ccc(Cl)cc1)C(=O)N1CCN(c2cc[nH+]c3ccccc32)CC1	ZINC000064540813	136156927	/nfs/dbraw/zinc/15/69/27/136156927.db2.gz	OCTVWEVIBKBYAN-LJQANCHMSA-N	2	0	394.906	3.107	1	0		GGAFRP
COC(=O)[C@H]1CCC[C@H]([NH+]2CCC([C@H]([NH3+])Cc3cc(F)ccc3F)CC2)C1	ZINC000066075810	222136503	/nfs/dbraw/zinc/13/65/03/222136503.db2.gz	ULGNQMQAXLOXHB-ZAAXVRCTSA-N	2	0	380.479	3.278	1	0		GGAFRP
CC[NH+](CC)CCC[C@@H](C)Nc1c(N[C@H](C)CCC[NH+](CC)CC)c(=O)c1=O	ZINC000169326112	222535137	/nfs/dbraw/zinc/53/51/37/222535137.db2.gz	DUMPTKHXGWYDCR-QZTJIDSGSA-N	2	0	394.604	3.127	1	0		GGAFRP
C(c1ccc(C2=[NH+]CCN2)cc1)=C1CCN(c2ccc(C3=[NH+]CCN3)cc2)CC1	ZINC000005933241	204156711	/nfs/dbraw/zinc/15/67/11/204156711.db2.gz	HETAAPXFBANRNV-UHFFFAOYSA-N	2	0	385.515	3.070	1	0		GGAFRP
COCC[NH+]1CCC(C[N@H+](Cc2ccncc2)Cc2ccc3c(c2)CCO3)CC1	ZINC000011820480	204355755	/nfs/dbraw/zinc/35/57/55/204355755.db2.gz	GYZRQJXIOISRNV-UHFFFAOYSA-N	2	0	395.547	3.377	1	0		GGAFRP
CC(=[NH2+])N1CC[C@@H](Oc2nc(Oc3cccc(C(N)=[NH2+])c3)c(F)c(C)c2F)C1	ZINC000029485231	204891636	/nfs/dbraw/zinc/89/16/36/204891636.db2.gz	KTJRHEDUTSBJEQ-CQSZACIVSA-N	2	0	389.406	3.195	1	0		GGAFRP
CC1(C)C[C@@H](C(=O)NCCC[NH2+]Cc2ccc(C(F)(F)F)cc2)C(C)(C)[NH2+]1	ZINC000040466464	205064766	/nfs/dbraw/zinc/06/47/66/205064766.db2.gz	BDRXSEWDYMWQHC-INIZCTEOSA-N	2	0	385.474	3.468	1	0		GGAFRP
COc1ccc2cc3[n+](cc2c1NCC[NH+](C)C)CCc1cc2c(cc1-3)OCO2	ZINC000040424341	205065915	/nfs/dbraw/zinc/06/59/15/205065915.db2.gz	QJGCWQARRDLNMI-UHFFFAOYSA-O	2	0	392.479	3.061	1	0		GGAFRP
COc1ccc2cc3[n+](cc2c1OCC[NH+](C)C)CCc1cc2c(cc1-3)OCO2	ZINC000064513256	205190659	/nfs/dbraw/zinc/19/06/59/205190659.db2.gz	ACFGIAIKUVAQNZ-UHFFFAOYSA-N	2	0	393.463	3.028	1	0		GGAFRP
CC1=[NH+]c2ccc(Cl)cc2[C@H](c2ccccc2)N1CCNC(=O)C[NH+](C)C	ZINC000072126154	205307247	/nfs/dbraw/zinc/30/72/47/205307247.db2.gz	PYIOPAPWQWWKQU-NRFANRHFSA-N	2	0	384.911	3.473	1	0		GGAFRP
NC(=[NH2+])SCc1ccccc1C(=O)c1ccc(F)cc1CSC(N)=[NH2+]	ZINC000084671828	205397999	/nfs/dbraw/zinc/39/79/99/205397999.db2.gz	OXJUBBYOLNTDQU-UHFFFAOYSA-N	2	0	376.482	3.310	1	0		GGAFRP
c1c2cc(C3=[NH+]CCN3)ccc2oc1Cc1cc2cc(C3=[NH+]CCN3)ccc2o1	ZINC000028870057	207349720	/nfs/dbraw/zinc/34/97/20/207349720.db2.gz	USSPURUZTZWDJE-UHFFFAOYSA-N	2	0	384.439	3.469	1	0		GGAFRP
C[C@@H]1C[N@H+](C)[C@@H]2C[C@H](NC(=O)CC[NH+]3CCCCC3)C[C@@]1(c1cccc(O)c1)C2	ZINC000029478553	207361771	/nfs/dbraw/zinc/36/17/71/207361771.db2.gz	GZHJRJMEXYUULM-LOCCHRAXSA-N	2	0	399.579	3.125	1	0		GGAFRP
NC(=[NH2+])SCc1ccccc1C(=O)c1cc(F)ccc1CSC(N)=[NH2+]	ZINC000084671829	208094883	/nfs/dbraw/zinc/09/48/83/208094883.db2.gz	PCGCPEDEXIPNAO-UHFFFAOYSA-N	2	0	376.482	3.310	1	0		GGAFRP
O=C([C@H]1CC12CCN(c1cc[nH+]cc1)CC2)N1CC[NH+](C2CCCCC2)CC1	ZINC000103243018	136191033	/nfs/dbraw/zinc/19/10/33/136191033.db2.gz	VBIOHMFBWGEKCI-OAQYLSRUSA-N	2	0	382.552	3.165	1	0		GGAFRP
CN(CCC[NH+](C)C)c1ccc(-c2cc3ncccc3c(NCCC[NH3+])n2)cc1	ZINC000013489171	221270271	/nfs/dbraw/zinc/27/02/71/221270271.db2.gz	YLDCNBFTGOAQTP-UHFFFAOYSA-N	2	0	392.551	3.445	1	0		GGAFRP
[NH3+]CCCCOc1ccccc1C[NH2+]C[C@H](O)c1cc(Br)cs1	ZINC000014967019	221322503	/nfs/dbraw/zinc/32/25/03/221322503.db2.gz	CXISKZTXKGURIN-HNNXBMFYSA-N	2	0	399.354	3.452	1	0		GGAFRP
CCC[N@H+](CCN1CCN(c2cc[nH+]cc2)CC1)[C@H]1CCc2ccc(O)cc2C1	ZINC000064415807	136156613	/nfs/dbraw/zinc/15/66/13/136156613.db2.gz	JBAHBJRMOBCAFP-QHCPKHFHSA-N	2	0	394.563	3.179	1	0		GGAFRP