smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
O=C(NCc1ccccc1C[NH+]1CCCCC1)c1ccc(C[NH+]2CCC(Cc3ccccc3)CC2)cc1	ZINC000224841998	195465514	/nfs/dbraw/zinc/46/55/14/195465514.db2.gz	FXNKEVHJYMBRJK-UHFFFAOYSA-N	2	0	495.711	6.057	40	0		JKABRP
Cc1cc(NCCCCCCNc2cc(C)[n+](C)c3c(Cl)cccc23)c2cccc(Cl)c2[n+]1C	ZINC000001699924	553983549	/nfs/dbraw/zinc/98/35/49/553983549.db2.gz	UYVSRYZAIWCANI-UHFFFAOYSA-P	2	0	497.514	6.650	40	0		JKABRP
Brc1cccc[n+]1-c1cccc(-c2cccc(-[n+]3ccccc3Br)c2)c1	ZINC000001870607	553999875	/nfs/dbraw/zinc/99/98/75/553999875.db2.gz	OZANAOZCJJFLOA-UHFFFAOYSA-N	2	0	468.192	5.432	40	0		JKABRP
CC[NH+](CC)CCC[C@@H](C)Nc1cc(/C=C\c2ccc(Cl)cc2)[nH+]c2cc(N(C)C)ccc12	ZINC000005492592	554491231	/nfs/dbraw/zinc/49/12/31/554491231.db2.gz	IHVLNHIQZZXWLC-OKULMJQMSA-N	2	0	465.085	7.047	40	0		JKABRP
CCOc1ccc([C@@H]2C[N@H+](Cc3ccccc3)CC[C@@H]2[NH2+]Cc2ccc(OC(F)(F)F)cc2)cc1	ZINC000013564361	555499313	/nfs/dbraw/zinc/49/93/13/555499313.db2.gz	RTSMZPMHQTZKTM-SVBPBHIXSA-N	2	0	484.562	6.132	40	0		JKABRP
[NH3+][C@H](Cc1ccccc1)C[C@H](O)[C@@H](Cc1ccccc1)[NH+](Cc1ccccc1)Cc1ccccc1	ZINC000022008454	555861259	/nfs/dbraw/zinc/86/12/59/555861259.db2.gz	SRVJQTROLWUZRB-IWWXRALLSA-N	2	0	464.653	5.621	40	0		JKABRP
CC[C@@H]1C[N@@H+]2CCc3cc(OC)c(OC)cc3[C@H]2C[C@@H]1Cc1nccc2cc(OC)c(OC)cc21	ZINC000257480494	560041770	/nfs/dbraw/zinc/04/17/70/560041770.db2.gz	MBYXEBXZARTUSS-DHTSOJEISA-N	2	0	476.617	5.457	40	0	biogenic,in-vitro	JKABRP
COc1ccc2c(c1)c(NCCCCCCNc1cc(C)[n+](C)c3ccc(OC)cc13)cc(C)[n+]2C	ZINC000008614367	569592100	/nfs/dbraw/zinc/59/21/00/569592100.db2.gz	LNWLFYFGJLTVFM-UHFFFAOYSA-P	2	0	488.676	5.360	40	0		JKABRP
O=C(NCc1cccc(C[NH+]2CCCCC2)c1)c1ccc(C[N@@H+]2CCc3ccccc3C2)cc1	ZINC000038831751	569808611	/nfs/dbraw/zinc/80/86/11/569808611.db2.gz	KUZHOHBVNMFDFG-UHFFFAOYSA-N	2	0	453.630	5.161	40	0		JKABRP
CC(=O)O[C@@H]1CC[C@@]2(C)[C@@H](CC[C@H]3[C@@H]4CC[C@H](CC(C[NH+](C)C)C[NH+](C)C)[C@@]4(C)CC[C@@H]32)C1	ZINC000118923248	569863692	/nfs/dbraw/zinc/86/36/92/569863692.db2.gz	PICLLOBAUVAXDN-AUBLJOOZSA-N	2	0	460.747	5.707	40	0		JKABRP
Cc1ccc(C)n1-n1c(CCC[NH+]2C[C@H](C)C[C@@H](C)C2)nnc1CCC[NH+]1[C@@H](C)CCC[C@@H]1C	ZINC000225153064	569978462	/nfs/dbraw/zinc/97/84/62/569978462.db2.gz	OOEVQRCUPGNGNF-LWSSLDFYSA-N	2	0	468.734	5.114	40	0		JKABRP
CCc1nccn1CCCOc1cccc(C[N@@H+]2CCC[C@@](COc3ccc(C)cc3)(OC)CC2)c1	ZINC000257273273	570130602	/nfs/dbraw/zinc/13/06/02/570130602.db2.gz	NFXMXMFRAGKFCQ-SSEXGKCCSA-N	2	0	491.676	5.673	40	0		JKABRP
CC(C)Oc1ccc([C@H]2C[N@H+](Cc3cccc(OCc4cccnc4)c3)[C@@H]3CC[NH2+]C[C@@H]32)cc1	ZINC000257303815	570139483	/nfs/dbraw/zinc/13/94/83/570139483.db2.gz	SIVCXHXUXAEHSY-MPFGFTFXSA-N	2	0	457.618	5.025	40	0		JKABRP
COc1ccc(C(Cl)=C(c2ccc(OCC[NH+](C)C)cc2)c2ccc(OCC[NH+](C)C)cc2)cc1	ZINC000001629226	553981177	/nfs/dbraw/zinc/98/11/77/553981177.db2.gz	MFBJLNLSBLFKHM-UHFFFAOYSA-N	2	0	495.063	5.731	40	0		JKABRP
Cc1cc(NCCCCCCNc2cc(C)[nH+]c3ccc(Cl)cc23)c2cc(Cl)ccc2[nH+]1	ZINC000001656292	553981667	/nfs/dbraw/zinc/98/16/67/553981667.db2.gz	LNGRXHOOAJKGRJ-UHFFFAOYSA-N	2	0	467.444	7.791	40	0		JKABRP
CC=CC(/C=C\C)(C(=O)OCC[NH+](CC)CC)C(/C=C\C)(/C=C\C)C(=O)OCC[NH+](CC)CC	ZINC000004778086	554479810	/nfs/dbraw/zinc/47/98/10/554479810.db2.gz	JRINUDKUYYDBPW-MQDKSMIDSA-N	2	0	476.702	5.034	40	0		JKABRP
CC[NH+](CC)CCC[C@H](C)Nc1cc(/C=C\c2ccc(Cl)cc2)[nH+]c2cc(N(C)C)ccc12	ZINC000005492593	554491245	/nfs/dbraw/zinc/49/12/45/554491245.db2.gz	IHVLNHIQZZXWLC-MQGIHEMASA-N	2	0	465.085	7.047	40	0		JKABRP
[NH3+][C@H](Cc1ccccc1)C[C@H](O)[C@H](Cc1ccccc1)[NH+](Cc1ccccc1)Cc1ccccc1	ZINC000022008463	555861363	/nfs/dbraw/zinc/86/13/63/555861363.db2.gz	SRVJQTROLWUZRB-RTOKGZNSSA-N	2	0	464.653	5.621	40	0		JKABRP
CC[NH+](CC)CCC[C@H](C)Nc1cc(/C=C/c2ccc(Cl)cc2)[nH+]c2cc(N(C)C)ccc12	ZINC000017106786	556217011	/nfs/dbraw/zinc/21/70/11/556217011.db2.gz	IHVLNHIQZZXWLC-NKSQBSFPSA-N	2	0	465.085	7.047	40	0		JKABRP
C/C=C/C(/C=C\C)(C(=O)OCC[NH+](CC)CC)C(/C=C\C)(/C=C\C)C(=O)OCC[NH+](CC)CC	ZINC000031924144	556411065	/nfs/dbraw/zinc/41/10/65/556411065.db2.gz	JRINUDKUYYDBPW-HFSYHKFNSA-N	2	0	476.702	5.034	40	0		JKABRP
CC[C@@H]1C[N@@H+]2CCc3cc(OC)c(OC)cc3[C@@H]2C[C@H]1Cc1nccc2cc(OC)c(OC)cc21	ZINC000257480495	560041757	/nfs/dbraw/zinc/04/17/57/560041757.db2.gz	MBYXEBXZARTUSS-JYMRHQFYSA-N	2	0	476.617	5.457	40	0	biogenic,in-vitro	JKABRP
CC(=O)O[C@H]1CC[C@@]2(C)[C@H](CC[C@H]3[C@@H]4CC[C@H](CC(C[NH+](C)C)C[NH+](C)C)[C@@]4(C)CC[C@@H]32)C1	ZINC000118923246	569863638	/nfs/dbraw/zinc/86/36/38/569863638.db2.gz	PICLLOBAUVAXDN-XNYGASHHSA-N	2	0	460.747	5.707	40	0		JKABRP
Cc1cccc(C[N@H+](CCc2c[nH]c3ccccc23)[C@@H]2CC[C@@H](NCc3ccccc3)[C@H]2O)c1	ZINC000257331290	570148032	/nfs/dbraw/zinc/14/80/32/570148032.db2.gz	XSEFWKLCMXNTTR-IDZRBWSNSA-N	2	0	453.630	5.203	40	0		JKABRP
Cc1ccc(C)n1-n1c(CCC[NH+]2C[C@H](C)C[C@@H](C)C2)nnc1CCC[N@H+]1[C@H](C)CCC[C@@H]1C	ZINC000260574141	570154574	/nfs/dbraw/zinc/15/45/74/570154574.db2.gz	OOEVQRCUPGNGNF-YCAMKHIRSA-N	2	0	468.734	5.114	40	0		JKABRP
CN(C)c1ccc2c(NCCCCCCNc3cc[nH+]c4cc(N(C)C)ccc34)cc[nH+]c2c1	ZINC000001570581	553978727	/nfs/dbraw/zinc/97/87/27/553978727.db2.gz	HKCSFOBYHHXGJX-UHFFFAOYSA-N	2	0	456.638	5.999	40	0		JKABRP
CC[NH+](CC)CCOc1ccc2ccccc2c1[C@H](Cc1ccccc1)[NH2+]Cc1ccccc1	ZINC000001595214	553980150	/nfs/dbraw/zinc/98/01/50/553980150.db2.gz	LIDPMJYLACTNTF-LJAQVGFWSA-N	2	0	452.642	6.634	40	0		JKABRP
[NH3+][C@@H](Cc1ccccc1)C[C@H](O)[C@@H](Cc1ccccc1)[NH+](Cc1ccccc1)Cc1ccccc1	ZINC000022008460	555861285	/nfs/dbraw/zinc/86/12/85/555861285.db2.gz	SRVJQTROLWUZRB-QAXCHELISA-N	2	0	464.653	5.621	40	0		JKABRP
[NH3+][C@@H](Cc1ccccc1)C[C@H](O)[C@H](Cc1ccccc1)[NH+](Cc1ccccc1)Cc1ccccc1	ZINC000022008469	555861343	/nfs/dbraw/zinc/86/13/43/555861343.db2.gz	SRVJQTROLWUZRB-CPCREDONSA-N	2	0	464.653	5.621	40	0	in-vitro	JKABRP
O=C(NCc1cccc(C[NH+]2CCCCC2)c1)c1ccc(C[NH+]2CCC(Cc3ccccc3)CC2)cc1	ZINC000224687803	569953591	/nfs/dbraw/zinc/95/35/91/569953591.db2.gz	VDINEFFYCQJTBW-UHFFFAOYSA-N	2	0	495.711	6.057	40	0		JKABRP
CCCC[N@H+](CCC)CCCc1nnc(CCC[NH+]2CCCCCC2)n1-n1c(C)ccc1C	ZINC000225153201	569978446	/nfs/dbraw/zinc/97/84/46/569978446.db2.gz	UJGGYAMSRPTRIB-UHFFFAOYSA-N	2	0	456.723	5.261	40	0		JKABRP
COC1(COc2ccc(Cl)c(Cl)c2)CC[NH+](Cc2ccc(OCC[NH+]3CCCC3)cc2)CC1	ZINC000257231124	570117373	/nfs/dbraw/zinc/11/73/73/570117373.db2.gz	GFJHFBMFISWNOG-UHFFFAOYSA-N	2	0	493.475	5.528	40	0		JKABRP
Cc1ccc(C)n1-n1c(CCC[NH+]2[C@H](C)CCC[C@@H]2C)nnc1CCC[N@H+]1C[C@H](C)C[C@H](C)C1	ZINC000260572361	570154400	/nfs/dbraw/zinc/15/44/00/570154400.db2.gz	OOEVQRCUPGNGNF-WAPCQROESA-N	2	0	468.734	5.114	40	0		JKABRP
CCCC(CC)(C(=O)Nc1ccc2[nH+]c(C)cc(N)c2c1)C(=O)Nc1ccc2[nH+]c(C)cc(N)c2c1	ZINC000001646557	553981391	/nfs/dbraw/zinc/98/13/91/553981391.db2.gz	DPTCMMDXTIEGIB-UHFFFAOYSA-N	2	0	484.604	5.338	40	0		JKABRP
CC[NH+](CC)CCC[C@@H](C)Nc1cc(/C=C/c2ccc(Cl)cc2)[nH+]c2ccc(N(C)C)cc12	ZINC000005208922	554487182	/nfs/dbraw/zinc/48/71/82/554487182.db2.gz	NISGBOWRPWBUSX-FFXXTYGZSA-N	2	0	465.085	7.047	40	0		JKABRP
CC[NH+](CC)CCC[C@H](C)Nc1cc(/C=C\c2ccc(Cl)cc2)[nH+]c2ccc(N(C)C)cc12	ZINC000017042003	556208755	/nfs/dbraw/zinc/20/87/55/556208755.db2.gz	NISGBOWRPWBUSX-MQGIHEMASA-N	2	0	465.085	7.047	40	0		JKABRP
CCOc1ccc2c(c1)sc(Cc1ccc(Cc3sc4cc(OCC)ccc4[n+]3C)s1)[n+]2C	ZINC000027515236	556282085	/nfs/dbraw/zinc/28/20/85/556282085.db2.gz	JREVCQQJPSWYBT-UHFFFAOYSA-N	2	0	496.723	5.806	40	0		JKABRP
CC(=O)O[C@H]1CC[C@@]2(C)[C@@H](CC[C@H]3[C@@H]4CC[C@H](CC(C[NH+](C)C)C[NH+](C)C)[C@@]4(C)CC[C@@H]32)C1	ZINC000118923250	569863649	/nfs/dbraw/zinc/86/36/49/569863649.db2.gz	PICLLOBAUVAXDN-UBOISHNCSA-N	2	0	460.747	5.707	40	0		JKABRP
CC(=O)O[C@@H]1CC[C@@]2(C)[C@H](CC[C@H]3[C@@H]4CC[C@H](CC(C[NH+](C)C)C[NH+](C)C)[C@@]4(C)CC[C@@H]32)C1	ZINC000118923244	569863685	/nfs/dbraw/zinc/86/36/85/569863685.db2.gz	PICLLOBAUVAXDN-POFSMYHLSA-N	2	0	460.747	5.707	40	0		JKABRP
Cc1ccc(C)n1-n1c(CCC[NH+]2[C@@H](C)CCC[C@@H]2C)nnc1CCC[N@H+]1C[C@H](C)C[C@H](C)C1	ZINC000225153019	569978494	/nfs/dbraw/zinc/97/84/94/569978494.db2.gz	OOEVQRCUPGNGNF-KIHHCIJBSA-N	2	0	468.734	5.114	40	0		JKABRP
CCc1nccn1CCCOc1cccc(C[N@@H+]2CCC[C@](COc3ccc(C)cc3)(OC)CC2)c1	ZINC000257273272	570130627	/nfs/dbraw/zinc/13/06/27/570130627.db2.gz	NFXMXMFRAGKFCQ-PMERELPUSA-N	2	0	491.676	5.673	40	0		JKABRP
Cc1ccc(C)n1-n1c(CCC[NH+]2[C@H](C)CCC[C@H]2C)nnc1CCC[N@H+]1C[C@H](C)C[C@H](C)C1	ZINC000260572357	570154453	/nfs/dbraw/zinc/15/44/53/570154453.db2.gz	OOEVQRCUPGNGNF-UEQSERJNSA-N	2	0	468.734	5.114	40	0		JKABRP
CC[NH+](CC)CC[C@H](CNc1c(C)c[nH+]c2cc(Cl)ccc21)c1ccc(Cl)c(Cl)c1	ZINC000001591928	553979904	/nfs/dbraw/zinc/97/99/04/553979904.db2.gz	HMWGASGKQAVXQS-GOSISDBHSA-N	2	0	464.868	7.431	40	0		JKABRP
CC[NH+](CC)Cc1cc(Nc2nc3ccccc3c(NC3CCC([NH+](C)C)CC3)n2)ccc1OC	ZINC000001702358	553983737	/nfs/dbraw/zinc/98/37/37/553983737.db2.gz	LIEVNPIITNTMRV-UHFFFAOYSA-N	2	0	476.669	5.509	40	0		JKABRP
c1cc(Nc2ccc(Nc3ccc(C[NH+]4CCCCC4)cc3)cc2)ccc1C[NH+]1CCCCC1	ZINC000004774388	554479473	/nfs/dbraw/zinc/47/94/73/554479473.db2.gz	JWJUHMJSWFLBSI-UHFFFAOYSA-N	2	0	454.662	7.146	40	0		JKABRP
CC[NH+](CC)CCC[C@@H](C)Nc1cc(/C=C/c2ccc(Cl)cc2)[nH+]c2cc(N(C)C)ccc12	ZINC000017106784	556217069	/nfs/dbraw/zinc/21/70/69/556217069.db2.gz	IHVLNHIQZZXWLC-FFXXTYGZSA-N	2	0	465.085	7.047	40	0		JKABRP
CC[NH+](CC)CC[C@@H](CNc1c(C)c[nH+]c2cc(Cl)ccc21)c1ccc(Cl)c(Cl)c1	ZINC000017146727	556226433	/nfs/dbraw/zinc/22/64/33/556226433.db2.gz	HMWGASGKQAVXQS-SFHVURJKSA-N	2	0	464.868	7.431	40	0		JKABRP
C/C=C/C(/C=C/C)(C(=O)OCC[NH+](CC)CC)C(/C=C\C)(/C=C\C)C(=O)OCC[NH+](CC)CC	ZINC000017299495	556253393	/nfs/dbraw/zinc/25/33/93/556253393.db2.gz	JRINUDKUYYDBPW-QCFGPZPQSA-N	2	0	476.702	5.034	40	0		JKABRP
CC[NH+](CC)CCC[C@@H](C)Nc1cc(/C=C\c2ccc(Cl)cc2)[nH+]c2ccc(N(C)C)cc12	ZINC000008642510	569592425	/nfs/dbraw/zinc/59/24/25/569592425.db2.gz	NISGBOWRPWBUSX-OKULMJQMSA-N	2	0	465.085	7.047	40	0		JKABRP
O=C(NCc1ccccc1C[NH+]1CCCC1)c1ccc(C[NH+]2CCC(Cc3ccccc3)CC2)cc1	ZINC000224792693	569957851	/nfs/dbraw/zinc/95/78/51/569957851.db2.gz	AHTHXEIEKIAKIW-UHFFFAOYSA-N	2	0	481.684	5.667	40	0		JKABRP
CCCC(CCC)(C(=O)Nc1ccc2[nH+]c(C)cc(N)c2c1)C(=O)Nc1ccc2[nH+]c(C)cc(N)c2c1	ZINC000001646552	553981560	/nfs/dbraw/zinc/98/15/60/553981560.db2.gz	VAKZBAMTXDRZJJ-UHFFFAOYSA-N	2	0	498.631	5.728	40	0		JKABRP
Cc1cccc2c(NCCCCCCNc3cc(C)[n+](C)c4c(C)cccc34)cc(C)[n+](C)c12	ZINC000001699925	553983641	/nfs/dbraw/zinc/98/36/41/553983641.db2.gz	RNOTYZPPSPZGAP-UHFFFAOYSA-P	2	0	456.678	5.960	40	0		JKABRP
Cc1cc(N)c2cc(NC(=O)CCCCCC(=O)Nc3ccc4[nH+]c(C)cc(N)c4c3)ccc2[nH+]1	ZINC000001848309	553995834	/nfs/dbraw/zinc/99/58/34/553995834.db2.gz	PRYFGUUPFGBGDL-UHFFFAOYSA-N	2	0	470.577	5.092	40	0		JKABRP
Cc1n(CCCn2c3ccccc3[n+](-c3ccccc3)c2C)c2ccccc2[n+]1-c1ccccc1	ZINC000001950816	554006578	/nfs/dbraw/zinc/00/65/78/554006578.db2.gz	OYCURFAYPLATIU-UHFFFAOYSA-N	2	0	458.609	5.857	40	0		JKABRP
c1cc(OCCC[NH+]2CCCCC2)cc2c1sc1ccc(OCCC[NH+]3CCCCC3)cc12	ZINC000005492651	554491247	/nfs/dbraw/zinc/49/12/47/554491247.db2.gz	WDYBGTOAKZIVRX-UHFFFAOYSA-N	2	0	466.691	6.564	40	0		JKABRP
CCOc1ccc([C@H]2C[N@H+](Cc3ccccc3)CC[C@@H]2[NH2+]Cc2ccc(OC(F)(F)F)cc2)cc1	ZINC000013564363	555499247	/nfs/dbraw/zinc/49/92/47/555499247.db2.gz	RTSMZPMHQTZKTM-SXOMAYOGSA-N	2	0	484.562	6.132	40	0		JKABRP
OCCCCCCCCCCC[n+]1ccc(-c2cc[n+](CCCCCCCCCCCO)cc2)cc1	ZINC000016123537	556126898	/nfs/dbraw/zinc/12/68/98/556126898.db2.gz	AHWGWVDOZZYPAR-UHFFFAOYSA-N	2	0	498.796	6.935	40	0		JKABRP
C[NH+](C)/C=C/C(=S)N(c1ccccc1)c1ccc(N(C(=S)/C=C/[NH+](C)C)c2ccccc2)cc1	ZINC000016163021	556128039	/nfs/dbraw/zinc/12/80/39/556128039.db2.gz	IGYHNQFWFUKZBT-FLFKKZLDSA-N	2	0	486.710	6.768	40	0		JKABRP
CC[NH+](CC)CCOc1ccc2ccccc2c1[C@@H](Cc1ccccc1)[NH2+]Cc1ccccc1	ZINC000016943654	556181970	/nfs/dbraw/zinc/18/19/70/556181970.db2.gz	LIDPMJYLACTNTF-GDLZYMKVSA-N	2	0	452.642	6.634	40	0		JKABRP
c1ccc(OCc2nc3c(cccc3OCCC[NH+]3CCCCC3)n2CCCC2CC[NH2+]CC2)cc1	ZINC000027727562	556304464	/nfs/dbraw/zinc/30/44/64/556304464.db2.gz	PDPNQTMHONXQJD-UHFFFAOYSA-N	2	0	490.692	5.650	40	0	in-vitro	JKABRP
ClC1=CC[C@H]2C[NH+](CN(CC[N@H+]3C[C@@H]4CC=C(Cl)C[C@@H]4C3)Cc3ccccc3)C[C@H]2C1	ZINC000019330355	556342122	/nfs/dbraw/zinc/34/21/22/556342122.db2.gz	KUGQIPDYEXNCQQ-CJRSTVEYSA-N	2	0	460.493	5.375	40	0		JKABRP
CC[C@@H]1C[N@@H+]2CCc3cc(OC)c(OC)cc3[C@@H]2C[C@@H]1C[C@H]1[NH2+]CCc2c3cc(O)ccc3[nH]c21	ZINC000008602475	562945871	/nfs/dbraw/zinc/94/58/71/562945871.db2.gz	JRVWIILYWSBUMC-XHYUFEOFSA-N	2	0	475.633	5.113	40	0	in-vitro	JKABRP
O=C(NCc1ccc(C[NH+]2CCCCC2)cc1)c1ccc(C[NH+]2CCC(Cc3ccccc3)CC2)cc1	ZINC000224526697	569947245	/nfs/dbraw/zinc/94/72/45/569947245.db2.gz	URNLOJWTXLMFNU-UHFFFAOYSA-N	2	0	495.711	6.057	40	0		JKABRP
Cc1ccc(C)n1-n1c(CCC[NH+]2C[C@@H](C)C[C@H](C)C2)nnc1CCC[NH+]1[C@@H](C)CCC[C@@H]1C	ZINC000225153100	569978470	/nfs/dbraw/zinc/97/84/70/569978470.db2.gz	OOEVQRCUPGNGNF-ZJZGAYNASA-N	2	0	468.734	5.114	40	0		JKABRP
CCOc1ccc([C@H]2C[N@H+](Cc3ccccc3)CC[C@H]2[NH2+]Cc2ccc(OC(F)(F)F)cc2)cc1	ZINC000245227661	570055314	/nfs/dbraw/zinc/05/53/14/570055314.db2.gz	RTSMZPMHQTZKTM-KAYWLYCHSA-N	2	0	484.562	6.132	40	0		JKABRP
COC1(COc2ccc(C)cc2C)CC[NH+](Cc2ccc(OCC[NH+](C(C)C)C(C)C)cc2)CC1	ZINC000257223132	570115028	/nfs/dbraw/zinc/11/50/28/570115028.db2.gz	DWALIISDPOTCPC-UHFFFAOYSA-N	2	0	482.709	5.861	40	0		JKABRP
C[C@]12C[C@@H](c3ccccc3)N(C(=O)c3ccc(OCC[NH+]4CCCC4)cc3)[C@H]1CCCCC[NH2+]2	ZINC000257335066	570148966	/nfs/dbraw/zinc/14/89/66/570148966.db2.gz	YINVRNXMPFFUOL-YCVJPRETSA-N	2	0	461.650	5.039	40	0		JKABRP
C[C@H]1C[C@@H](c2ccc3ccccc3c2)[NH2+]CCN[C@H](c2ccc3ccccc3c2)C[C@H](C)[NH2+]CCN1	ZINC000022595786	524824794	/nfs/dbraw/zinc/82/47/94/524824794.db2.gz	RJXXRYZDGHULIV-UDRQUUIHSA-N	2	0	480.700	5.705	40	0		JKABRP
C[C@@H]1C[C@@H](c2ccc3ccccc3c2)[NH2+]CCN[C@H](c2ccc3ccccc3c2)C[C@H](C)[NH2+]CCN1	ZINC000022595782	525285930	/nfs/dbraw/zinc/28/59/30/525285930.db2.gz	RJXXRYZDGHULIV-UVCGIMRYSA-N	2	0	480.700	5.705	40	0		JKABRP
Cc1cc(NCCCCCCCCNc2cc(C)[nH+]c3cc(N)ccc23)c2ccc(N)cc2[nH+]1	ZINC000001560989	553978449	/nfs/dbraw/zinc/97/84/49/553978449.db2.gz	HGSBWBMDTHBWMP-UHFFFAOYSA-N	2	0	456.638	6.429	40	0		JKABRP
Cc1cc(NCCCCCCNc2cc(C)[nH+]c3cc(N(C)C)ccc23)c2ccc(N(C)C)cc2[nH+]1	ZINC000001570580	553978812	/nfs/dbraw/zinc/97/88/12/553978812.db2.gz	WIPLXGQXVUIAAM-UHFFFAOYSA-N	2	0	484.692	6.616	40	0		JKABRP
COc1ccc2cc(C[NH2+]CCCCCCCC[NH2+]Cc3ccc4cc(OC)ccc4c3)ccc2c1	ZINC000006007047	554499479	/nfs/dbraw/zinc/49/94/79/554499479.db2.gz	CQYQMNUUDDGFPQ-UHFFFAOYSA-N	2	0	484.684	7.230	40	0		JKABRP
CC/C(=C(/CC)c1ccc(OCC[NH+](CC)CC)cc1)c1ccc(OCC[NH+](CC)CC)cc1	ZINC000013648120	555552295	/nfs/dbraw/zinc/55/22/95/555552295.db2.gz	LDSOWTPRMHWTOP-QVIHXGFCSA-N	2	0	466.710	6.859	40	0		JKABRP
CCC1=C(C[C@H]2[NH2+]CCc3cc(OC)c(OC)cc32)C[C@@H]2c3cc(OC)c(OC)cc3CC[N@@H+]2C1	ZINC000031622717	556400419	/nfs/dbraw/zinc/40/04/19/556400419.db2.gz	XXLZPUYGHQWHRN-JWQCQUIFSA-N	2	0	478.633	5.008	40	0		JKABRP
O=C(NCc1ccc(C[NH+]2CCCCC2)cc1)c1ccc(C[N@@H+]2CCc3ccccc3C2)cc1	ZINC000038831742	569808608	/nfs/dbraw/zinc/80/86/08/569808608.db2.gz	UMXUMEHTLFLLKL-UHFFFAOYSA-N	2	0	453.630	5.161	40	0		JKABRP
O=C(NCc1ccc(C[NH+]2CCCC2)cc1)c1ccc(C[NH+]2CCC(Cc3ccccc3)CC2)cc1	ZINC000224507031	569946630	/nfs/dbraw/zinc/94/66/30/569946630.db2.gz	KKLLVYOEWJWMEQ-UHFFFAOYSA-N	2	0	481.684	5.667	40	0		JKABRP
CCOc1ccc([C@@H]2C[N@H+](Cc3ccccc3)CC[C@H]2[NH2+]Cc2ccc(OC(F)(F)F)cc2)cc1	ZINC000245227662	570055338	/nfs/dbraw/zinc/05/53/38/570055338.db2.gz	RTSMZPMHQTZKTM-RRPNLBNLSA-N	2	0	484.562	6.132	40	0		JKABRP
CC[NH+](CC)CCC[NH2+][C@H]1CCC[C@@H]2[C@H]1[C@@H](c1ccccc1)CC(=O)N2Cc1ccc(F)cc1	ZINC000257341846	570150910	/nfs/dbraw/zinc/15/09/10/570150910.db2.gz	ZMDWAGUGXPIKMN-LEZVCQOQSA-N	2	0	465.657	5.201	40	0		JKABRP
Cc1cc(N)c2cc(NC(=O)CCCCCCCC(=O)Nc3ccc4[nH+]c(C)cc(N)c4c3)ccc2[nH+]1	ZINC000001848340	553995823	/nfs/dbraw/zinc/99/58/23/553995823.db2.gz	MEZGREBLRWSMHB-UHFFFAOYSA-N	2	0	498.631	5.872	40	0		JKABRP
Brc1cccc[n+]1Cc1cc2ccccc2cc1C[n+]1ccccc1Br	ZINC000001870627	553999887	/nfs/dbraw/zinc/99/98/87/553999887.db2.gz	LXHQHCQQBGRBIA-UHFFFAOYSA-N	2	0	470.208	5.036	40	0		JKABRP
CC[C@H]1C[N@@H+]2CCc3cc(OC)c(OC)cc3[C@@H]2C[C@@H]1C[C@H]1[NH2+]CCc2c3cc(O)ccc3[nH]c21	ZINC000003954386	554471653	/nfs/dbraw/zinc/47/16/53/554471653.db2.gz	JRVWIILYWSBUMC-PRUVNFMMSA-N	2	0	475.633	5.113	40	0	biogenic,in-vitro	JKABRP
CCC1=C(C[C@H]2[NH2+]CCc3cc(OC)c(OC)cc32)C[C@H]2c3cc(OC)c(OC)cc3CC[N@@H+]2C1	ZINC000004097449	554473562	/nfs/dbraw/zinc/47/35/62/554473562.db2.gz	XXLZPUYGHQWHRN-RPBOFIJWSA-N	2	0	478.633	5.008	40	0	investigational	JKABRP
CC/C(=C(\CC)c1ccc(OCC[NH+](CC)CC)cc1)c1ccc(OCC[NH+](CC)CC)cc1	ZINC000004895999	554482933	/nfs/dbraw/zinc/48/29/33/554482933.db2.gz	LDSOWTPRMHWTOP-FLWNBWAVSA-N	2	0	466.710	6.859	40	0		JKABRP
CC[NH+](CC)CCC[C@H](C)Nc1cc(/C=C/c2ccc(Cl)cc2)[nH+]c2ccc(N(C)C)cc12	ZINC000005208924	554487115	/nfs/dbraw/zinc/48/71/15/554487115.db2.gz	NISGBOWRPWBUSX-NKSQBSFPSA-N	2	0	465.085	7.047	40	0		JKABRP
C[C@H]1C[C@@H](c2ccc3ccccc3c2)[NH2+]CCN[C@@H](c2ccc3ccccc3c2)C[C@H](C)[NH2+]CCN1	ZINC000104191153	569842684	/nfs/dbraw/zinc/84/26/84/569842684.db2.gz	RJXXRYZDGHULIV-NHQBZNGBSA-N	2	0	480.700	5.705	40	0		JKABRP
O=C(NCc1cccc(C[NH+]2CCCC2)c1)c1ccc(C[NH+]2CCC(Cc3ccccc3)CC2)cc1	ZINC000224628403	569951421	/nfs/dbraw/zinc/95/14/21/569951421.db2.gz	ZGMGKWZUWGPTMS-UHFFFAOYSA-N	2	0	481.684	5.667	40	0		JKABRP
O=C(NCc1ccccc1C[NH+]1CCCCC1)c1ccc(C[N@@H+]2CCc3ccccc3C2)cc1	ZINC000224806976	569958413	/nfs/dbraw/zinc/95/84/13/569958413.db2.gz	HSTIGTQUTVMUST-UHFFFAOYSA-N	2	0	453.630	5.161	40	0		JKABRP
CC(C)c1ccc(C[N@H+](Cc2ccccc2)[C@@H]2CCCC[C@@H]([NH2+]Cc3ccccc3)[C@H]2O)cc1	ZINC000257327140	570146642	/nfs/dbraw/zinc/14/66/42/570146642.db2.gz	XADFZVGVVOGASX-JFHPUIQFSA-N	2	0	456.674	6.274	40	0		JKABRP