smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CC[NH+](CC)CCCNC(=S)N(CC[NH+](CC)CC)Cc1cc2cc3c(cc2[nH]c1=O)OCO3	ZINC000006193087	520620266	/nfs/dbraw/zinc/62/02/66/520620266.db2.gz	WBIBWGHVQRQMPA-UHFFFAOYSA-N	2	0	489.686	3.007	40	0		JGABRP
O=C(C[C@@H]1CC[NH2+]C[C@@H]1Cc1cc(C[NH+]2CCCCC2)on1)N1CCN(Cc2ccccc2)CC1	ZINC000012482417	555985808	/nfs/dbraw/zinc/98/58/08/555985808.db2.gz	MUEDWNKHGKNRNF-DQEYMECFSA-N	2	0	479.669	3.163	40	0	biogenic,in-vitro	JGABRP
Cc1cc([C@H]2[C@@H](c3ccccn3)NC(=S)N2CCC[NH+](C)C)c(C)n1CCC[NH+]1CCOCC1	ZINC000223220733	569903922	/nfs/dbraw/zinc/90/39/22/569903922.db2.gz	YRAYMVBVFZSQPQ-RPBOFIJWSA-N	2	0	484.714	3.146	40	0		JGABRP
O=C(C[NH2+]C[C@@H]1CCCO1)Cc1ccc(Oc2ccc(NC(=O)C[NH2+]C[C@H]3CCCO3)cc2)cc1	ZINC000096305845	130055612	/nfs/dbraw/zinc/05/56/12/130055612.db2.gz	BXXBINRTRSALLH-IZZNHLLZSA-N	2	0	481.593	3.066	40	0		JGABRP
CCOc1ccc(C(=O)Nc2ccc(C3=[NH+]CCN3)cc2)cc1C(=O)Nc1ccc(C2=[NH+]CCN2)cc1	ZINC000001691645	553982957	/nfs/dbraw/zinc/98/29/57/553982957.db2.gz	VLMWQXNBFRIOBW-UHFFFAOYSA-N	2	0	496.571	3.290	40	0		JGABRP
[NH3+][C@H](Cc1ccccc1)C(=O)NCCCCCCCCCCNC(=O)[C@@H]([NH3+])Cc1ccccc1	ZINC000004963446	554484122	/nfs/dbraw/zinc/48/41/22/554484122.db2.gz	GPSWIPSPPHPSMY-WMPKNSHKSA-N	2	0	466.670	3.480	40	0		JGABRP
O[C@@H](C[NH2+]Cc1ccccc1)COCC1CCC(COC[C@@H](O)C[NH2+]Cc2ccccc2)CC1	ZINC000026897822	556265448	/nfs/dbraw/zinc/26/54/48/556265448.db2.gz	CSECYCFJTCNUQP-PAIGMYNKSA-N	2	0	470.654	3.127	40	0		JGABRP
CC(C)[C@H]([NH3+])C(=O)N1CCC([C@@H]2C[C@@H](C(=O)Nc3cccc(C(F)(F)F)c3)C[N@@H+]2C)CC1	ZINC000222013491	569883806	/nfs/dbraw/zinc/88/38/06/569883806.db2.gz	GKUWVUVTUGDHML-UXPWSPDFSA-N	2	0	454.537	3.186	40	0		JGABRP
COCC(=O)N1CC[C@@H]2[C@H](C1)[C@@H](c1ccc(OC)cc1)C[N@@H+]2Cc1ccccc1OCCC[NH+](C)C	ZINC000257256064	570124896	/nfs/dbraw/zinc/12/48/96/570124896.db2.gz	KJYDUUBDCTWJFS-ZONZVBGPSA-N	2	0	495.664	3.489	40	0		JGABRP
O=C(C[NH+]1CCC([C@H]2CCCCN2C(=O)C2CC[NH+](Cc3ccccn3)CC2)CC1)N1CCCC1	ZINC000257328079	570146904	/nfs/dbraw/zinc/14/69/04/570146904.db2.gz	XEAJMWRRXWXFAT-AREMUKBSSA-N	2	0	481.685	3.009	40	0		JGABRP
O=C(Nc1ccc(C2=[NH+]CCCN2)cc1)c1ccc(C(=O)Nc2ccc(C3=[NH+]CCCN3)cc2)nc1	ZINC000001596508	194128974	/nfs/dbraw/zinc/12/89/74/194128974.db2.gz	DBLUFKVAEABMAY-UHFFFAOYSA-N	2	0	481.560	3.066	40	0		JGABRP
CCCC[NH2+]CC(=O)Nc1ccc(S(=O)(=O)c2ccc(NC(=O)C[NH2+]CCCC)cc2)cc1	ZINC000004917219	554483593	/nfs/dbraw/zinc/48/35/93/554483593.db2.gz	TVVKGOWTAKXFKO-UHFFFAOYSA-N	2	0	474.627	3.176	40	0		JGABRP
C[C@@H]1CCCC[C@H]1[NH2+][C@@H]1CC(=O)N(c2ccc(N3C(=O)C[C@H]([NH2+][C@@H]4CCCC[C@@H]4C)C3=O)cc2)C1=O	ZINC000013388264	555393833	/nfs/dbraw/zinc/39/38/33/555393833.db2.gz	GAYZXSULDPNZOI-CKDKRRSNSA-N	2	0	494.636	3.287	40	0		JGABRP
COc1ccccc1N1CCN(C(=O)C[C@@H]2CC[NH2+]C[C@@H]2Cc2cc(C[NH+]3CCCCC3)on2)CC1	ZINC000012482457	555985763	/nfs/dbraw/zinc/98/57/63/555985763.db2.gz	MYKOAXNQNJBWQU-GOTSBHOMSA-N	2	0	495.668	3.176	40	0	biogenic,in-vitro	JGABRP
O=C(C[C@@H]1CCN2C[C@@H]1/C=C\COc1ccccc1CN(C1CCC1)CC2=O)NCC[NH+]1CCCC1	ZINC000253402203	570096661	/nfs/dbraw/zinc/09/66/61/570096661.db2.gz	OAUXIUBBMWXUOE-JQWXVRPUSA-N	2	0	494.680	3.057	40	0		JGABRP
O[C@@]1(CN2CCN(c3ccccc3)CC2)CC[N@H+](Cc2cccc(OCC[NH+]3CCCCC3)c2)C1	ZINC000257335357	570149209	/nfs/dbraw/zinc/14/92/09/570149209.db2.gz	YJVBICHFJGBJHF-GDLZYMKVSA-N	2	0	478.681	3.310	40	0		JGABRP
C[NH+](C)CCCNc1nc(NCCC2CC[NH2+]CC2)cc(-c2cccc(OC(F)(F)F)c2)n1	ZINC000329009690	570181554	/nfs/dbraw/zinc/18/15/54/570181554.db2.gz	LXBFCXHEZYXUHH-UHFFFAOYSA-N	2	0	466.552	3.051	40	0		JGABRP
CC(C)C[NH2+]CC(=O)Nc1ccc(S(=O)(=O)c2ccc(NC(=O)C[NH2+]C(C)(C)C)cc2)cc1	ZINC000004917193	194401583	/nfs/dbraw/zinc/40/15/83/194401583.db2.gz	BGHBTRGHRDJVAE-UHFFFAOYSA-N	2	0	474.627	3.030	40	0		JGABRP
O=C(C[NH2+]C[C@H]1CCCO1)Cc1ccc(Oc2ccc(NC(=O)C[NH2+]C[C@H]3CCCO3)cc2)cc1	ZINC000096305846	130055589	/nfs/dbraw/zinc/05/55/89/130055589.db2.gz	BXXBINRTRSALLH-CLJLJLNGSA-N	2	0	481.593	3.066	40	0		JGABRP
O=C(CCc1ccc(C(=O)Nc2ccc(C3=[NH+]CCN3)cc2)cc1)Nc1ccc(C2=[NH+]CCN2)cc1	ZINC000001698989	553983307	/nfs/dbraw/zinc/98/33/07/553983307.db2.gz	IPQFFPVCRBUZRW-UHFFFAOYSA-N	2	0	480.572	3.210	40	0		JGABRP
CCCC[NH+](CCCC)C[C@H](O)CN1CCN(C[C@@H](O)C[NH+](CCCC)CCCC)CC1	ZINC000022580357	555939722	/nfs/dbraw/zinc/93/97/22/555939722.db2.gz	WDKLGDLNHRFXLC-UIOOFZCWSA-N	2	0	456.760	3.130	40	0		JGABRP
CC(C)(C)[NH2+]C[C@@H](O)c1ccc(O)c(Cc2cc([C@H](O)C[NH2+]C(C)(C)C)cc(CO)c2O)c1	ZINC000077270662	569705240	/nfs/dbraw/zinc/70/52/40/569705240.db2.gz	YGTPUUFMIIQKAR-DHIUTWEWSA-N	2	0	460.615	3.024	40	0	in-vitro	JGABRP
CC(C)(C)[NH2+]C[C@H](O)c1ccc(O)c(Cc2cc([C@@H](O)C[NH2+]C(C)(C)C)cc(CO)c2O)c1	ZINC000077270667	569705250	/nfs/dbraw/zinc/70/52/50/569705250.db2.gz	YGTPUUFMIIQKAR-GOTSBHOMSA-N	2	0	460.615	3.024	40	0	in-vitro	JGABRP
CC(C)[C@@H]([NH3+])C(=O)N1CCC([C@@H]2C[C@H](C(=O)Nc3cccc(C(F)(F)F)c3)C[N@@H+]2C)CC1	ZINC000057774415	195359756	/nfs/dbraw/zinc/35/97/56/195359756.db2.gz	GKUWVUVTUGDHML-FFZOFVMBSA-N	2	0	454.537	3.186	40	0		JGABRP
O=C(Nc1ccc(C2=[NH+]CCN2)cc1)Nc1cccc(C(=O)Nc2ccc(C3=[NH+]CCN3)cc2)c1	ZINC000001691657	553982999	/nfs/dbraw/zinc/98/29/99/553982999.db2.gz	VXIUBJJSQYFWCA-UHFFFAOYSA-N	2	0	467.533	3.283	40	0		JGABRP
O=C(Nc1ccc(C2=[NH+]CCN2)cc1)c1ccc(F)c(C(=O)Nc2ccc(C3=[NH+]CCN3)cc2)c1	ZINC000001696461	553983315	/nfs/dbraw/zinc/98/33/15/553983315.db2.gz	ZTUUVOBYUUDIRR-UHFFFAOYSA-N	2	0	470.508	3.030	40	0		JGABRP
Cn1c(C[N@@H+]2C[C@H]3C[C@@H](C2)c2cccc(=O)n2C3)cc(=O)c(O)c1C[NH+]1C[C@@]2(C)C[C@@H]1CC(C)(C)C2	ZINC000085877804	569716011	/nfs/dbraw/zinc/71/60/11/569716011.db2.gz	BMWNCWWOEBAAQB-KVLUZIAQSA-N	2	0	492.664	3.273	40	0		JGABRP
CC[N@H+](Cc1ccnc(N2CCOCC2)n1)[C@H]1CCOC2(CC[NH+](Cc3ccccc3)CC2)C1	ZINC000257226952	570116149	/nfs/dbraw/zinc/11/61/49/570116149.db2.gz	FMYLYGNVZJBLGL-VWLOTQADSA-N	2	0	465.642	3.349	40	0		JGABRP
O=C(CCC[NH+]1CCCC1)N[C@@H]1C[C@@H](Oc2cccc(F)c2)[C@H](O)[C@H]1[N@@H+]1CCc2ccccc2C1	ZINC000257290141	570135608	/nfs/dbraw/zinc/13/56/08/570135608.db2.gz	QBSYPCLVBIIOOI-CZJMETBBSA-N	2	0	481.612	3.125	40	0		JGABRP
CC(C)[C@H]([NH3+])C(=O)N1CCC([C@@H]2C[C@H](C(=O)Nc3cccc(C(F)(F)F)c3)C[N@@H+]2C)CC1	ZINC000057774412	195359943	/nfs/dbraw/zinc/35/99/43/195359943.db2.gz	GKUWVUVTUGDHML-VDGAXYAQSA-N	2	0	454.537	3.186	40	0		JGABRP
O[C@H](C[NH2+]Cc1ccccc1)COCC1CCC(COC[C@H](O)C[NH2+]Cc2ccccc2)CC1	ZINC000026897830	556265558	/nfs/dbraw/zinc/26/55/58/556265558.db2.gz	CSECYCFJTCNUQP-XQOSCOKLSA-N	2	0	470.654	3.127	40	0		JGABRP
CC(=O)N[C@]12CN(C(=O)C3(C)CC[NH+](Cc4ccccc4)CC3)[C@H](c3ccccc3)[C@H]1CC[NH2+]C2	ZINC000257227133	570116158	/nfs/dbraw/zinc/11/61/58/570116158.db2.gz	FNVVFDODKRGXPU-WWPJHQMMSA-N	2	0	474.649	3.357	40	0		JGABRP
O=C(C[C@@H]1CC[NH2+]C[C@@H]1Cc1cc(C[NH+]2CCCCC2)on1)N1CCN(c2ccc(F)cc2)CC1	ZINC000012482542	291503488	/nfs/dbraw/zinc/50/34/88/291503488.db2.gz	OASBANZQZZDRET-VXKWHMMOSA-N	2	0	483.632	3.307	40	0	biogenic,in-vitro	JGABRP
CC(C)[C@H]([NH3+])C(=O)N1CCC([C@H]2C[C@H](C(=O)Nc3cccc(C(F)(F)F)c3)C[N@@H+]2C)CC1	ZINC000057774418	195360054	/nfs/dbraw/zinc/36/00/54/195360054.db2.gz	GKUWVUVTUGDHML-DBVUQKKJSA-N	2	0	454.537	3.186	40	0		JGABRP
O=C(C[NH2+]C[C@@H]1CCCO1)Cc1ccc(Oc2ccc(NC(=O)C[NH2+]C[C@@H]3CCCO3)cc2)cc1	ZINC000096305843	130055639	/nfs/dbraw/zinc/05/56/39/130055639.db2.gz	BXXBINRTRSALLH-UIOOFZCWSA-N	2	0	481.593	3.066	40	0		JGABRP
CC[NH+](CC)CCCNC(=S)N(CC[NH+](CC)CC)Cc1cc2cc(OC)ccc2[nH]c1=O	ZINC000006193083	520619639	/nfs/dbraw/zinc/61/96/39/520619639.db2.gz	UDGKQDLYALSOJV-UHFFFAOYSA-N	2	0	475.703	3.287	40	0		JGABRP
CC[NH+](CC)CCCNC(=S)N(CC[NH+](CC)CC)Cc1cc2ccc(OC)cc2[nH]c1=O	ZINC000006193089	520620406	/nfs/dbraw/zinc/62/04/06/520620406.db2.gz	QWIKVQGVGKVXAT-UHFFFAOYSA-N	2	0	475.703	3.287	40	0		JGABRP
CC(C)(C)[NH2+]CC(=O)Nc1ccc(S(=O)(=O)c2ccc(NC(=O)C[NH2+]C(C)(C)C)cc2)cc1	ZINC000001580994	553979597	/nfs/dbraw/zinc/97/95/97/553979597.db2.gz	SNNDQQAMEBGLAQ-UHFFFAOYSA-N	2	0	474.627	3.173	40	0		JGABRP
C[C@H]1CCCC[C@H]1[NH2+][C@@H]1CC(=O)N(c2ccc(N3C(=O)C[C@H]([NH2+][C@@H]4CCCC[C@@H]4C)C3=O)cc2)C1=O	ZINC000013388266	555393728	/nfs/dbraw/zinc/39/37/28/555393728.db2.gz	GAYZXSULDPNZOI-YIPPPDBNSA-N	2	0	494.636	3.287	40	0		JGABRP
CCCC[NH+](CCCC)C[C@@H](O)CN1CCN(C[C@H](O)C[NH+](CCCC)CCCC)CC1	ZINC000022580353	555939681	/nfs/dbraw/zinc/93/96/81/555939681.db2.gz	WDKLGDLNHRFXLC-CLJLJLNGSA-N	2	0	456.760	3.130	40	0		JGABRP
CC[N@H+](Cc1ccnc(N2CCOCC2)n1)[C@@H]1CCOC2(CC[NH+](Cc3ccccc3)CC2)C1	ZINC000257226951	570116166	/nfs/dbraw/zinc/11/61/66/570116166.db2.gz	FMYLYGNVZJBLGL-RUZDIDTESA-N	2	0	465.642	3.349	40	0		JGABRP
COc1ccc([C@H]2C[N@H+](Cc3ccccc3)[C@@H]3CCN(C(=O)COCC[NH+](C)C)C[C@@H]32)cc1	ZINC000257299560	570138185	/nfs/dbraw/zinc/13/81/85/570138185.db2.gz	RQNZUIAHWUGVEY-TWJOJJKGSA-N	2	0	451.611	3.090	40	0		JGABRP
O[C@]1(CN2CCN(c3ccccc3)CC2)CC[N@H+](Cc2cccc(OCC[NH+]3CCCCC3)c2)C1	ZINC000257335358	570149201	/nfs/dbraw/zinc/14/92/01/570149201.db2.gz	YJVBICHFJGBJHF-LJAQVGFWSA-N	2	0	478.681	3.310	40	0		JGABRP
O=C(Nc1ccc(C2=[NH+]CCN2)cc1)c1ccc(C(=O)Nc2ccc(C3=[NH+]CCN3)cc2)c(F)c1	ZINC000001696691	553983130	/nfs/dbraw/zinc/98/31/30/553983130.db2.gz	XACMQNSFBPYAFX-UHFFFAOYSA-N	2	0	470.508	3.030	40	0		JGABRP
C[C@H]1CCCC[C@H]1[NH2+][C@H]1CC(=O)N(c2ccc(N3C(=O)C[C@@H]([NH2+][C@H]4CCCC[C@@H]4C)C3=O)cc2)C1=O	ZINC000013388262	555393890	/nfs/dbraw/zinc/39/38/90/555393890.db2.gz	GAYZXSULDPNZOI-KEPNZDNYSA-N	2	0	494.636	3.287	40	0		JGABRP
CC(C)[C@H]([NH3+])C(=O)N1CCC([C@H]2C[C@@H](C(=O)Nc3cccc(C(F)(F)F)c3)C[N@@H+]2C)CC1	ZINC000222013603	569883813	/nfs/dbraw/zinc/88/38/13/569883813.db2.gz	GKUWVUVTUGDHML-AHRSYUTCSA-N	2	0	454.537	3.186	40	0		JGABRP
Cc1cc([C@H]2[C@H](c3ccccn3)NC(=S)N2CCC[NH+](C)C)c(C)n1CCC[NH+]1CCOCC1	ZINC000223220838	569903949	/nfs/dbraw/zinc/90/39/49/569903949.db2.gz	YRAYMVBVFZSQPQ-DQEYMECFSA-N	2	0	484.714	3.146	40	0		JGABRP
COc1ccc(C[N@H+](C)[C@H]2CN(Cc3cccc(OCC[NH+]4CCCCC4)c3)C[C@@H]2O)cc1	ZINC000257240638	570120387	/nfs/dbraw/zinc/12/03/87/570120387.db2.gz	HULMJGOGWLYUMI-SVBPBHIXSA-N	2	0	453.627	3.237	40	0		JGABRP
O=C(C[C@@H]1CC[NH2+]C[C@@H]1Cc1cc(C[NH+]2CCCCC2)on1)N1CCN(c2ccccc2)CC1	ZINC000012482474	291503457	/nfs/dbraw/zinc/50/34/57/291503457.db2.gz	SUUXWXMBKROJAT-GOTSBHOMSA-N	2	0	465.642	3.168	40	0	biogenic,in-vitro	JGABRP
O=C(Nc1ccc(CC2=[NH+]CCN2)cc1)c1ccc(C(=O)Nc2ccc(CC3=[NH+]CCN3)cc2)cc1	ZINC000001685590	194131391	/nfs/dbraw/zinc/13/13/91/194131391.db2.gz	VYWBUCNVSZYGJI-UHFFFAOYSA-N	2	0	480.572	3.280	40	0		JGABRP
O=S(=O)(NC[C@H]1C[C@@H]2CCN1C[C@@H]2C[N@@H+]1CCc2ccccc2C1)c1ccc(Cl)cc1	ZINC000012602427	195047521	/nfs/dbraw/zinc/04/75/21/195047521.db2.gz	LLAQWAVNTAWLJG-IEIRFRATSA-N	2	0	460.043	3.387	40	0	biogenic,in-vitro	JGABRP
CCc1ccc2[nH]c(=O)c(CN(CCC[NH+](CC)CC)C(=S)NCCC[NH+](C)C)cc2c1	ZINC000006197687	554519181	/nfs/dbraw/zinc/51/91/81/554519181.db2.gz	GNXPRGLPWYOZEL-UHFFFAOYSA-N	2	0	459.704	3.451	40	0		JGABRP
COc1cc(-c2cc(OC)c(OC(C)=O)c3c2CC[N@H+](C)C3)c2c(c1OC(C)=O)C[NH+](C)CC2	ZINC000024717719	556147139	/nfs/dbraw/zinc/14/71/39/556147139.db2.gz	KOGWBBYWZHKKQK-UHFFFAOYSA-N	2	0	468.550	3.197	40	0		JGABRP
[NH3+][C@@H](Cc1ccccc1)C(=O)NCCCCCCCCCCNC(=O)[C@@H]([NH3+])Cc1ccccc1	ZINC000004963449	554484073	/nfs/dbraw/zinc/48/40/73/554484073.db2.gz	GPSWIPSPPHPSMY-UIOOFZCWSA-N	2	0	466.670	3.480	40	0		JGABRP
COc1ccc(CNC(=O)C[C@@H]2CC[NH2+]C[C@@H]2Cc2cc(C[NH+]3CCCCC3)on2)cc1OC	ZINC000012482516	555985779	/nfs/dbraw/zinc/98/57/79/555985779.db2.gz	YZVLAMFDUZFJGN-SFTDATJTSA-N	2	0	470.614	3.152	40	0	biogenic,in-vitro	JGABRP
CCCC[NH+](CCCC)C[C@H](O)CN1CCN(C[C@H](O)C[NH+](CCCC)CCCC)CC1	ZINC000023480251	556074748	/nfs/dbraw/zinc/07/47/48/556074748.db2.gz	WDKLGDLNHRFXLC-WMPKNSHKSA-N	2	0	456.760	3.130	40	0		JGABRP
CSCCN1CCC[N@H+](CCSC)CCN(CCSC)CCC[NH+](CCSC)CC1	ZINC000068604325	569691465	/nfs/dbraw/zinc/69/14/65/569691465.db2.gz	RVZDSFGFDOWJJM-UHFFFAOYSA-N	2	0	496.922	3.440	40	0		JGABRP
O[C@H](C[NH2+]Cc1ccccc1)COCC1CCC(COC[C@@H](O)C[NH2+]Cc2ccccc2)CC1	ZINC000026897825	526277952	/nfs/dbraw/zinc/27/79/52/526277952.db2.gz	CSECYCFJTCNUQP-SALAOISXSA-N	2	0	470.654	3.127	40	0		JGABRP
CC[C@@H](C)[NH2+]CC(=O)Nc1ccc(S(=O)(=O)c2ccc(NC(=O)C[NH2+][C@@H](C)CC)cc2)cc1	ZINC000004917199	554483442	/nfs/dbraw/zinc/48/34/42/554483442.db2.gz	WUJXWWBIKAFXTA-HDICACEKSA-N	2	0	474.627	3.173	40	0		JGABRP
Cc1cc([C@@H]2[C@@H](c3ccccn3)NC(=S)N2CCC[NH+](C)C)c(C)n1CCC[NH+]1CCOCC1	ZINC000223220678	569903915	/nfs/dbraw/zinc/90/39/15/569903915.db2.gz	YRAYMVBVFZSQPQ-JWQCQUIFSA-N	2	0	484.714	3.146	40	0		JGABRP
C[C@@H]1CCCC[C@@H]1[NH2+][C@@H]1CC(=O)N(c2ccc(N3C(=O)C[C@H]([NH2+][C@H]4CCCC[C@@H]4C)C3=O)cc2)C1=O	ZINC000247979526	570072112	/nfs/dbraw/zinc/07/21/12/570072112.db2.gz	GAYZXSULDPNZOI-CUFVDVMRSA-N	2	0	494.636	3.287	40	0		JGABRP
CC(C)C[N@@H+]1Cc2ccccc2OC/C=C\[C@H]2CN(CC[C@H]2CC(=O)NCC[NH+]2CCCC2)C(=O)C1	ZINC000253399433	570096395	/nfs/dbraw/zinc/09/63/95/570096395.db2.gz	JGWUOGRHJXDMAE-DBFYEMIUSA-N	2	0	496.696	3.160	40	0		JGABRP
CC[N@H+](CC(=O)Nc1ccc2[nH]c(=O)[nH]c2c1)[C@@H]1CCOC2(CC[NH+](Cc3ccccc3)CC2)C1	ZINC000257223208	570114977	/nfs/dbraw/zinc/11/49/77/570114977.db2.gz	DWJFFGYGPJIFEJ-JOCHJYFZSA-N	2	0	477.609	3.330	40	0		JGABRP
CC[C@H](C)[NH2+]CC(=O)Nc1ccc(S(=O)(=O)c2ccc(NC(=O)C[NH2+][C@@H](C)CC)cc2)cc1	ZINC000004917202	554483578	/nfs/dbraw/zinc/48/35/78/554483578.db2.gz	WUJXWWBIKAFXTA-ROUUACIJSA-N	2	0	474.627	3.173	40	0		JGABRP
CCOC(=O)c1ccc(N2C(=O)C[C@H]([NH2+]CC3CC[NH+](Cc4ccc(OC)cc4)CC3)C2=O)cc1	ZINC000015023272	555864268	/nfs/dbraw/zinc/86/42/68/555864268.db2.gz	BSFODZSZCRNAOK-DEOSSOPVSA-N	2	0	479.577	3.006	40	0		JGABRP
CC[N@H+](CC(=O)Nc1ccc2[nH]c(=O)[nH]c2c1)[C@H]1CCOC2(CC[NH+](Cc3ccccc3)CC2)C1	ZINC000257223209	570115014	/nfs/dbraw/zinc/11/50/14/570115014.db2.gz	DWJFFGYGPJIFEJ-QFIPXVFZSA-N	2	0	477.609	3.330	40	0		JGABRP
O=C(C[NH2+]C[C@H]1CCCO1)Cc1ccc(Oc2ccc(NC(=O)C[NH2+]C[C@@H]3CCCO3)cc2)cc1	ZINC000096305844	130055653	/nfs/dbraw/zinc/05/56/53/130055653.db2.gz	BXXBINRTRSALLH-FTJBHMTQSA-N	2	0	481.593	3.066	40	0		JGABRP
CCOc1ccc2[nH]c(=O)c(CN(CC[NH+]3CCCC3)C(=S)NCCC[NH+](CC)CC)cc2c1	ZINC000006193090	521284069	/nfs/dbraw/zinc/28/40/69/521284069.db2.gz	YCFQUCNMEGCVHQ-UHFFFAOYSA-N	2	0	487.714	3.431	40	0		JGABRP
Cc1ccc(CCP(=O)(CCc2ccc(C)[n+](C)c2)CCc2ccc(C)[n+](C)c2)c[n+]1C	ZINC000016291439	524337328	/nfs/dbraw/zinc/33/73/28/524337328.db2.gz	NXTRHDYKDQRVHU-UHFFFAOYSA-N	3	0	452.603	3.476	40	0		JGABRP
O=C(Nc1ccc(C2=[NH+]CCN2)cc1)c1cccc(NC(=S)Nc2ccc(C3=[NH+]CCN3)cc2)c1	ZINC000001691355	553982898	/nfs/dbraw/zinc/98/28/98/553982898.db2.gz	PSPVLBNADUTMKF-UHFFFAOYSA-N	2	0	483.601	3.447	40	0		JGABRP
Cn1c(C[N@@H+]2C[C@H]3C[C@@H](C2)c2cccc(=O)n2C3)cc(=O)c(O)c1C[NH+]1C[C@]2(C)C[C@H]1CC(C)(C)C2	ZINC000085877810	569716105	/nfs/dbraw/zinc/71/61/05/569716105.db2.gz	BMWNCWWOEBAAQB-FLNMNGSDSA-N	2	0	492.664	3.273	40	0		JGABRP
C[C@@H]1CCCC[C@@H]1[NH2+][C@@H]1CC(=O)N(c2ccc(N3C(=O)C[C@H]([NH2+][C@H]4CCCC[C@H]4C)C3=O)cc2)C1=O	ZINC000247979536	570071997	/nfs/dbraw/zinc/07/19/97/570071997.db2.gz	GAYZXSULDPNZOI-IBQKTUQISA-N	2	0	494.636	3.287	40	0		JGABRP
C[C@@H]1CCCC[C@H]1[NH2+][C@H]1CC(=O)N(c2ccc(N3C(=O)C[C@@H]([NH2+][C@H]4CCCC[C@H]4C)C3=O)cc2)C1=O	ZINC000247979533	570072117	/nfs/dbraw/zinc/07/21/17/570072117.db2.gz	GAYZXSULDPNZOI-FEXDQFBZSA-N	2	0	494.636	3.287	40	0		JGABRP
CC[NH+](CC)CCNC(=O)NC(C)(C)c1cccc(C(C)(C)NC(=O)NCC[NH+](CC)CC)c1	ZINC000019015443	556326893	/nfs/dbraw/zinc/32/68/93/556326893.db2.gz	RZEZYECQDHGMEX-UHFFFAOYSA-N	2	0	476.710	3.439	40	0		JGABRP
COc1cc(CN2C[C@H](O)[C@@H]([NH+]3CCC(F)(F)CC3)C2)ccc1OCC[NH+]1CCC(C)CC1	ZINC000257275088	570131221	/nfs/dbraw/zinc/13/12/21/570131221.db2.gz	NNVVEGPQCQZKAC-VXKWHMMOSA-N	2	0	467.601	3.082	40	0		JGABRP
O=C(C[NH+]1CCC([C@@H]2CCCCN2C(=O)C2CC[NH+](Cc3ccccn3)CC2)CC1)N1CCCC1	ZINC000257328080	570146963	/nfs/dbraw/zinc/14/69/63/570146963.db2.gz	XEAJMWRRXWXFAT-SANMLTNESA-N	2	0	481.685	3.009	40	0		JGABRP
CC(C)[C@@H]([NH3+])C(=O)N1CCC([C@H]2C[C@H](C(=O)Nc3cccc(C(F)(F)F)c3)C[N@@H+]2C)CC1	ZINC000057774422	195359691	/nfs/dbraw/zinc/35/96/91/195359691.db2.gz	GKUWVUVTUGDHML-PWIZWCRZSA-N	2	0	454.537	3.186	40	0		JGABRP
O=c1c(-c2ccccc2CN2CCOCC2)ccc2n1C[C@H]1C[C@@H]2C[N@H+](Cc2ccc(CO)o2)C1	ZINC000020503643	527448998	/nfs/dbraw/zinc/44/89/98/527448998.db2.gz	ALJLYBFUNQSWPF-RBBKRZOGSA-N	2	0	475.589	3.052	40	0	biogenic,in-vitro	JGABRP
CC[C@@H](C)[NH2+]CC(=O)Nc1ccc(S(=O)(=O)c2ccc(NC(=O)C[NH2+][C@H](C)CC)cc2)cc1	ZINC000004917208	554483515	/nfs/dbraw/zinc/48/35/15/554483515.db2.gz	WUJXWWBIKAFXTA-QZTJIDSGSA-N	2	0	474.627	3.173	40	0		JGABRP
[NH3+][C@H](Cc1ccccc1)C(=O)NCCCCCCCCCCNC(=O)[C@H]([NH3+])Cc1ccccc1	ZINC000004963447	554484077	/nfs/dbraw/zinc/48/40/77/554484077.db2.gz	GPSWIPSPPHPSMY-CLJLJLNGSA-N	2	0	466.670	3.480	40	0		JGABRP
C[C@@H]1CCCC[C@@H]1[NH2+][C@@H]1CC(=O)N(c2ccc(N3C(=O)C[C@H]([NH2+][C@@H]4CCCC[C@@H]4C)C3=O)cc2)C1=O	ZINC000013388260	555393793	/nfs/dbraw/zinc/39/37/93/555393793.db2.gz	GAYZXSULDPNZOI-DFFBZWOXSA-N	2	0	494.636	3.287	40	0		JGABRP
[NH2+]=C(NC(=[NH2+])N1CCN(C(=[NH2+])NC(=[NH2+])Nc2ccc(Cl)cc2)CC1)Nc1ccc(Cl)cc1	ZINC000030691566	556370188	/nfs/dbraw/zinc/37/01/88/556370188.db2.gz	YNCLPFSAZFGQCD-UHFFFAOYSA-N	4	0	475.388	3.053	40	0	in-man	JGABRP
CCOC(=O)c1ccc(N2C(=O)C[C@@H]([NH2+]CC3CC[NH+](Cc4ccc(OC)cc4)CC3)C2=O)cc1	ZINC000100215119	569755629	/nfs/dbraw/zinc/75/56/29/569755629.db2.gz	BSFODZSZCRNAOK-XMMPIXPASA-N	2	0	479.577	3.006	40	0		JGABRP
CC(C)(C)[NH2+]C[C@H](O)c1ccc(O)c(Cc2cc([C@H](O)C[NH2+]C(C)(C)C)cc(CO)c2O)c1	ZINC000077270657	569705244	/nfs/dbraw/zinc/70/52/44/569705244.db2.gz	YGTPUUFMIIQKAR-XZOQPEGZSA-N	2	0	460.615	3.024	40	0	in-vitro	JGABRP
CC(C)(C)[NH2+]C[C@H](O)c1cc(CO)c(O)c(Cc2cc([C@H](O)C[NH2+]C(C)(C)C)ccc2O)c1	ZINC000077270672	569705248	/nfs/dbraw/zinc/70/52/48/569705248.db2.gz	YGTPUUFMIIQKAR-PKTZIBPZSA-N	2	0	460.615	3.024	40	0	in-vitro	JGABRP
Cc1cc([C@@H]2[C@H](c3ccccn3)NC(=S)N2CCC[NH+](C)C)c(C)n1CCC[NH+]1CCOCC1	ZINC000223220788	569903946	/nfs/dbraw/zinc/90/39/46/569903946.db2.gz	YRAYMVBVFZSQPQ-LOSJGSFVSA-N	2	0	484.714	3.146	40	0		JGABRP