smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
C[C@H]1[C@H](O)CC[C@H]2C[C@H](CCCCCCC[C@](O)(C[NH2+]C3(C)CC[NH2+]CC3)CC(=O)[O-])C=C[N@@H+]12	ZINC000103573002	560051977	/nfs/dbraw/zinc/05/19/77/560051977.db2.gz	POHFZKBODZIYAK-WVBYHWPDSA-N	2	1	479.706	3.402	1	0	biogenic,in-vitro	JGAFMP
C[NH+](CCO)CCCCOc1ccc2c(c1)C(=O)c1cc(OCCCC[N@@H+](C)CCO)ccc1-2	ZINC000004258155	562933020	/nfs/dbraw/zinc/93/30/20/562933020.db2.gz	HGLLGBIOOYXTHV-UHFFFAOYSA-N	2	1	470.610	3.064	1	0		JGAFMP
Oc1ccc(CCNc2nc(N3CC[NH2+]CC3)nc(NCCCc3ccc(Cl)cc3)[nH+]2)cc1	ZINC000013492562	562969773	/nfs/dbraw/zinc/96/97/73/562969773.db2.gz	AEXKCVYSHOYUNV-UHFFFAOYSA-N	2	1	468.005	3.340	1	0		JGAFMP
O[C@H]1Cc2ccccc2[C@@H]1[NH2+]C1CC[NH+](CCCc2c[nH]c3ccc(-n4cnnc4)cc23)CC1	ZINC000013802561	562994489	/nfs/dbraw/zinc/99/44/89/562994489.db2.gz	WAFWIRIIXUFABJ-SVBPBHIXSA-N	2	1	456.594	3.394	1	0		JGAFMP
COc1ccc(C[N@H+]2CCOc3ccc(CN4CC[NH+](CCO)CC4)cc3C2)c2ccccc12	ZINC000020203017	563015874	/nfs/dbraw/zinc/01/58/74/563015874.db2.gz	XFFOXRMVMZUMLF-UHFFFAOYSA-N	2	1	461.606	3.353	1	0		JGAFMP
C[N@@H+]1CCC[C@H](C(=O)N2CCN(c3nc(NCc4ccc(Cl)cc4Cl)cc[nH+]3)CC2)C1	ZINC000028565937	563069462	/nfs/dbraw/zinc/06/94/62/563069462.db2.gz	SUNFDEDXSUIBJX-KRWDZBQOSA-N	2	1	463.413	3.386	1	0		JGAFMP
C[N@H+]1CCC[C@H](C(=O)N2CCN(c3nc(NCc4ccc(Cl)cc4Cl)cc[nH+]3)CC2)C1	ZINC000028565937	563069463	/nfs/dbraw/zinc/06/94/63/563069463.db2.gz	SUNFDEDXSUIBJX-KRWDZBQOSA-N	2	1	463.413	3.386	1	0		JGAFMP
COc1ccc(OC)c(S(=O)(=O)N2CCC([N@@H+](C)Cc3ccc4ccc(C(N)=[NH2+])cc4c3)CC2)c1	ZINC000028714214	563077475	/nfs/dbraw/zinc/07/74/75/563077475.db2.gz	BAWYYLRXVQVVLL-UHFFFAOYSA-N	2	1	496.633	3.426	1	0		JGAFMP
CC(=O)c1sc(NC(=O)N[C@@H]2C[NH2+]C[C@@H]2C[N@H+]2CCC[C@@H](Cc3ccc(F)cc3)C2)nc1C	ZINC000028975216	563090083	/nfs/dbraw/zinc/09/00/83/563090083.db2.gz	XLRNYRPKEKOVGJ-QKNQBKEWSA-N	2	1	473.618	3.457	1	0		JGAFMP
CCOc1ccc(CC[NH2+]CCCSCC[NH2+]C[C@H](O)c2ccc(O)c3[nH]c(=O)sc32)cc1	ZINC000034946177	563117520	/nfs/dbraw/zinc/11/75/20/563117520.db2.gz	LWKNIOKRJFVQBE-NRFANRHFSA-N	2	1	491.679	3.273	1	0		JGAFMP
C[NH+](C)C12C[C@@H](NC(=O)CN3CC[NH+](C)CC3)C([C@@H](c3ccccc3)C1)[C@@H](c1ccccc1)C2	ZINC000058537917	563206925	/nfs/dbraw/zinc/20/69/25/563206925.db2.gz	JMAOZDWVBBGYDL-YSPZNPPASA-N	2	1	460.666	3.400	1	0		JGAFMP
CCc1[nH+]c2ccc(C(=O)NCCOc3ccc(OC)cc3)cn2c1N(CC)CC[NH+](C)C	ZINC000061907432	563210630	/nfs/dbraw/zinc/21/06/30/563210630.db2.gz	NIBFECUXYCATOJ-UHFFFAOYSA-N	2	1	453.587	3.102	3	0		JGAFMP
CN(CC[NH+](C)CCc1ccc(Cl)c(Cl)c1)CC[N@@H+](C)CCN(C)CC[NH+]1CCCC1	ZINC000022936566	563019126	/nfs/dbraw/zinc/01/91/26/563019126.db2.gz	PLIJZOIPUXTBOX-UHFFFAOYSA-N	3	1	472.549	3.359	1	0		JGAFMP
CN(CC[NH+](C)CCN(C)CC[NH+]1CCCC1)CC[N@H+](C)CCc1ccc(Cl)c(Cl)c1	ZINC000022936566	563019127	/nfs/dbraw/zinc/01/91/27/563019127.db2.gz	PLIJZOIPUXTBOX-UHFFFAOYSA-N	3	1	472.549	3.359	1	0		JGAFMP
CN(CC[NH+](C)CCN(C)CC[NH+]1CCCC1)CC[N@@H+](C)CCc1ccc(Cl)c(Cl)c1	ZINC000022936566	563019129	/nfs/dbraw/zinc/01/91/29/563019129.db2.gz	PLIJZOIPUXTBOX-UHFFFAOYSA-N	3	1	472.549	3.359	1	0		JGAFMP
O[C@H]1Cc2ccccc2[C@H]1[NH2+]C1CC[NH+](CCCc2c[nH]c3ccc(-n4cnnc4)cc23)CC1	ZINC000027553313	563046208	/nfs/dbraw/zinc/04/62/08/563046208.db2.gz	WAFWIRIIXUFABJ-RRPNLBNLSA-N	2	1	456.594	3.394	1	0		JGAFMP
C[NH2+]CCNCc1ccccc1N1CCN(C(=O)[C@@H]2C[N@H+](C(C)C)C[C@H]2c2ccc(Cl)cc2)CC1	ZINC000028959751	563088843	/nfs/dbraw/zinc/08/88/43/563088843.db2.gz	DSMVKRSZKKNVTJ-IZZNHLLZSA-N	2	1	498.115	3.422	1	0		JGAFMP
O=C([C@@H]1CCC[NH+](Cc2ccc(C[N@@H+]3CCC[C@@H](C(=O)N4CCCC4)C3)cc2)C1)N1CCCC1	ZINC000029489821	563105806	/nfs/dbraw/zinc/10/58/06/563105806.db2.gz	NZLWSJIQURXAMP-CLJLJLNGSA-N	2	1	466.670	3.355	1	0		JGAFMP
C[NH+]1CCC([NH2+]Cc2ccc(-c3cccc(S(=O)(=O)NCCc4ccccn4)c3)cc2)CC1	ZINC000045190597	563175540	/nfs/dbraw/zinc/17/55/40/563175540.db2.gz	CTFNUOQNBSXWSI-UHFFFAOYSA-N	2	1	464.635	3.453	1	0		JGAFMP
CN(CCCC1CCCCC1)c1nc(N2CC[NH2+]CC2)nc(NCCc2ccc(O)cc2)[nH+]1	ZINC000013492574	562969738	/nfs/dbraw/zinc/96/97/38/562969738.db2.gz	URRKNBPVOBWAAC-UHFFFAOYSA-N	2	1	453.635	3.438	1	0		JGAFMP
Cc1cc(C)n(-c2cc(NC(=O)C[NH+]3CCC(C[NH+](C)C)CC3)nc(-c3ccc(C)o3)n2)n1	ZINC000014975540	563010238	/nfs/dbraw/zinc/01/02/38/563010238.db2.gz	IRGVKZAWAFXJJG-UHFFFAOYSA-N	2	1	451.575	3.060	1	0		JGAFMP
[NH3+]CCc1ccc2[nH]c3c(c2c1)C[C@@]1(O)[C@H]2Cc4ccc(O)c5c4[C@@]1(CC[N@H+]2CC1CC1)[C@H]3O5	ZINC000026377787	563026383	/nfs/dbraw/zinc/02/63/83/563026383.db2.gz	ZYESGPQRGYSCFE-CSZVXOJQSA-N	2	1	457.574	3.074	1	0		JGAFMP
COC[C@@H]1CCC[N@H+]1Cc1ccc(C(=O)N(CCc2ccccc2OC)[C@@H]2CC[NH2+]C2)cc1	ZINC000028823669	563081622	/nfs/dbraw/zinc/08/16/22/563081622.db2.gz	NOQHHDCNSWECFD-RPBOFIJWSA-N	2	1	451.611	3.353	1	0		JGAFMP
CC[C@H]1C[C@H]([NH+]2CCC(C[NH+]3CCC(Oc4ccc(CO)c(Cl)c4)CC3)CC2)C(=O)O1	ZINC000029133676	563097706	/nfs/dbraw/zinc/09/77/06/563097706.db2.gz	MULKRRNHLGUFNH-CVDCTZTESA-N	2	1	451.007	3.482	1	0		JGAFMP
COc1cccc(C(=O)Nc2nc3c(s2)CC[N@@H+](Cc2ccccc2N2CC[NH2+]CC2)CC3)c1	ZINC000045202770	563179031	/nfs/dbraw/zinc/17/90/31/563179031.db2.gz	CWCZGDVMDNWYDC-UHFFFAOYSA-N	2	1	477.634	3.414	1	0		JGAFMP
COc1ccc(C[NH2+]C2CC[NH+](C)CC2)cc1-c1ccc(S(=O)(=O)NC[C@@H]2CCCO2)s1	ZINC000045337291	563190409	/nfs/dbraw/zinc/19/04/09/563190409.db2.gz	YIZVTFRGADSMFS-IBGZPJMESA-N	2	1	479.668	3.065	1	0		JGAFMP
COC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@](O)(C[NH2+]CC[NH3+])CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C	ZINC000049768180	563203467	/nfs/dbraw/zinc/20/34/67/563203467.db2.gz	PUEFUDXEJILTLF-YKUOLAPFSA-N	2	1	478.718	3.485	1	0		JGAFMP
C[C@H]1[C@H](O)CC[C@H]2C[C@H](CCCCCCC[C@](O)(C[NH2+]C3(C)CC[NH2+]CC3)CC(=O)[O-])CC[N@@H+]12	ZINC000085488102	560075852	/nfs/dbraw/zinc/07/58/52/560075852.db2.gz	CACLTIHDCJWARI-WVBYHWPDSA-N	2	1	481.722	3.278	1	0	biogenic,in-vitro	JGAFMP
C/C(=C\c1ccccc1)C[NH+]1CCN(C[C@@H]2ON=C3c4ccc(OCC[NH+](C)C)cc4OC[C@H]32)CC1	ZINC000022582179	563017155	/nfs/dbraw/zinc/01/71/55/563017155.db2.gz	NCOXQFRYWWZGEM-GRDZPNQDSA-N	2	1	490.648	3.460	1	0		JGAFMP
COc1ccc2[nH+]ccc(N3CC[C@@H](SCC[NH2+]Cc4ccc5c(n4)NC(=O)CS5)C3)c2n1	ZINC000035834577	563120707	/nfs/dbraw/zinc/12/07/07/563120707.db2.gz	IUVOTHWPMIKARN-MRXNPFEDSA-N	2	1	482.635	3.179	1	0		JGAFMP
NC(=[NH2+])c1ccc2[nH]c(-c3sc(-c4nc5ccc(C(N)=[NH2+])cc5[nH]4)c4c3OCCO4)nc2c1	ZINC000040394740	563138881	/nfs/dbraw/zinc/13/88/81/563138881.db2.gz	PHLSVFSSMRXGQP-UHFFFAOYSA-N	2	1	458.507	3.174	1	0		JGAFMP
NC(=[NH2+])c1ccc2nc(-c3sc(-c4nc5ccc(C(N)=[NH2+])cc5[nH]4)c4c3OCCO4)[nH]c2c1	ZINC000040394740	563138882	/nfs/dbraw/zinc/13/88/82/563138882.db2.gz	PHLSVFSSMRXGQP-UHFFFAOYSA-N	2	1	458.507	3.174	1	0		JGAFMP
C[NH+](C)C12C[C@@H](NC(=O)CN3CC[NH+](C)CC3)C([C@H](c3ccccc3)C1)[C@H](c1ccccc1)C2	ZINC000040395363	563139079	/nfs/dbraw/zinc/13/90/79/563139079.db2.gz	JMAOZDWVBBGYDL-IEVNGSTESA-N	2	1	460.666	3.400	1	0		JGAFMP
COc1cc(C[N@@H+]2CCc3cc(OC)c(OC)cc3C2)cc2cc(C(=O)NCC[NH+](C)C)oc21	ZINC000028878126	563084580	/nfs/dbraw/zinc/08/45/80/563084580.db2.gz	MQFUCXYSJDBVFK-UHFFFAOYSA-N	2	1	467.566	3.308	1	0		JGAFMP
COc1cc(C[N@H+]2CCc3cc(OC)c(OC)cc3C2)cc2cc(C(=O)NCC[NH+](C)C)oc21	ZINC000028878126	563084581	/nfs/dbraw/zinc/08/45/81/563084581.db2.gz	MQFUCXYSJDBVFK-UHFFFAOYSA-N	2	1	467.566	3.308	1	0		JGAFMP
COc1ccc2[nH+]ccc(N3CC[C@H](SCC[NH2+]Cc4ccc5c(n4)NC(=O)CS5)C3)c2n1	ZINC000035834574	563120667	/nfs/dbraw/zinc/12/06/67/563120667.db2.gz	IUVOTHWPMIKARN-INIZCTEOSA-N	2	1	482.635	3.179	1	0		JGAFMP
C[NH+](C)C12C[C@@H](c3ccccc3)C([C@H](c3ccccc3)C1)N(C(=O)CN1CC[NH+](C)CC1)CC2	ZINC000040954503	563160547	/nfs/dbraw/zinc/16/05/47/563160547.db2.gz	DAXDJUTYKJBGPM-YVXWPXBXSA-N	2	1	460.666	3.497	1	0		JGAFMP
COc1ccc2[nH+]ccc(N3CCC(CC[NH2+]Cc4ccc5c(n4)NC(=O)CS5)CC3)c2n1	ZINC000045230616	563181223	/nfs/dbraw/zinc/18/12/23/563181223.db2.gz	VWUNNFZBNXMCNF-UHFFFAOYSA-N	2	1	464.595	3.474	1	0		JGAFMP
CCc1[nH+]c2ccc(C(=O)Nc3cccc(OCC(=O)N(C)C)c3)cn2c1N(CC)CC[NH+](C)C	ZINC000061907083	563210541	/nfs/dbraw/zinc/21/05/41/563210541.db2.gz	UJXAVQQTAODNNM-UHFFFAOYSA-N	2	1	480.613	3.004	3	0		JGAFMP
CC(=O)CCC(=O)NCCCN1CC[NH+](CCCNc2cc[nH+]c3cc(Cl)ccc23)CC1	ZINC000028714017	563077459	/nfs/dbraw/zinc/07/74/59/563077459.db2.gz	VOSAOCRDMWAQST-UHFFFAOYSA-N	2	1	460.022	3.183	1	0		JGAFMP
COc1ccc(C[N@@H+]2CCc3cc(OC)c(OC)cc3C2)c2cc(C(=O)NCC(C)(C)[NH3+])oc21	ZINC000028878066	563084536	/nfs/dbraw/zinc/08/45/36/563084536.db2.gz	JYEPTVGXWUQMKF-UHFFFAOYSA-N	2	1	467.566	3.484	1	0		JGAFMP
COc1ccc(C[N@H+]2CCc3cc(OC)c(OC)cc3C2)c2cc(C(=O)NCC(C)(C)[NH3+])oc21	ZINC000028878066	563084537	/nfs/dbraw/zinc/08/45/37/563084537.db2.gz	JYEPTVGXWUQMKF-UHFFFAOYSA-N	2	1	467.566	3.484	1	0		JGAFMP
CC(C)[N@@H+]1C[C@@H](c2ccc(Cl)cc2)[C@H](C(=O)N2CCN(c3ccccc3CNCC[NH3+])CC2)C1	ZINC000028959741	563088798	/nfs/dbraw/zinc/08/87/98/563088798.db2.gz	ONKJPBSTNUHLAL-LOSJGSFVSA-N	2	1	484.088	3.161	1	0		JGAFMP
COc1cc2[nH+]c(N(C)CCCCCCN(C)C(=O)c3cccc(C[NH3+])c3)nc(N)c2cc1OC	ZINC000013782115	562992362	/nfs/dbraw/zinc/99/23/62/562992362.db2.gz	NKJBCMUSAUNZIV-UHFFFAOYSA-N	2	1	480.613	3.457	1	0		JGAFMP
CC(=O)Nc1ccc(C[NH2+]C[C@@H]2CC[N@@H+](CCc3c[nH]c4ccc(-n5cnnc5)cc34)C2)cc1	ZINC000013794072	562992905	/nfs/dbraw/zinc/99/29/05/562992905.db2.gz	ZDIROZZUYKRUKS-NRFANRHFSA-N	2	1	457.582	3.361	1	0		JGAFMP
O[C@@H]1Cc2ccccc2[C@H]1[NH2+]C1CC[NH+](CCCc2c[nH]c3ccc(-n4cnnc4)cc23)CC1	ZINC000013802562	562994549	/nfs/dbraw/zinc/99/45/49/562994549.db2.gz	WAFWIRIIXUFABJ-KAYWLYCHSA-N	2	1	456.594	3.394	1	0		JGAFMP
CN(CCCc1ccc(Cl)cc1)c1nc(N2CC[NH2+]CC2)nc(NCCc2ccc(O)cc2)[nH+]1	ZINC000027633960	563047728	/nfs/dbraw/zinc/04/77/28/563047728.db2.gz	HDYBQLAEZFTWNQ-UHFFFAOYSA-N	2	1	482.032	3.364	1	0		JGAFMP
CC(=O)[C@@H]1C[N@@H+](Cc2ccc(-c3ccccc3S(N)(=O)=O)cc2)C[C@H]1c1cccc(C(N)=[NH2+])c1	ZINC000028223070	563058004	/nfs/dbraw/zinc/05/80/04/563058004.db2.gz	VNMJDJUMSGRWPP-ZEQRLZLVSA-N	2	1	476.602	3.090	1	0		JGAFMP
CCc1ccc(C[N@H+]2CCc3c(c(=O)n(CC[NH+](C)C)c(=O)n3Cc3c(F)cccc3F)C2)cc1	ZINC000028864166	563083561	/nfs/dbraw/zinc/08/35/61/563083561.db2.gz	BJQJIQFGCVMLRR-UHFFFAOYSA-N	2	1	482.575	3.019	1	0		JGAFMP
CC(C)[C@@H](C[N@@H+]1CC[C@@](C)(c2cccc(O)c2)[C@@H](C)C1)NC(=O)[C@H]1Cc2ccc(N)cc2C[NH2+]1	ZINC000029134370	563097942	/nfs/dbraw/zinc/09/79/42/563097942.db2.gz	AWOCJMIHEYWOBI-VMGNSXQWSA-N	2	1	464.654	3.429	1	0		JGAFMP
CC(C)[C@@H](C[N@H+]1CC[C@@](C)(c2cccc(O)c2)[C@@H](C)C1)NC(=O)[C@H]1Cc2ccc(N)cc2C[NH2+]1	ZINC000029134370	563097943	/nfs/dbraw/zinc/09/79/43/563097943.db2.gz	AWOCJMIHEYWOBI-VMGNSXQWSA-N	2	1	464.654	3.429	1	0		JGAFMP
CCc1ccc(CC[NH2+]CCCSCC[NH2+]C[C@H](O)c2ccc(O)c3[nH]c(=O)sc32)cc1	ZINC000034946175	563117505	/nfs/dbraw/zinc/11/75/05/563117505.db2.gz	PMJJWQOFHOTBIY-NRFANRHFSA-N	2	1	475.680	3.436	1	0		JGAFMP
C[N@@H+]1CCCC[C@@H]1C(=O)N1CCC(Oc2cccc(C[NH+]3CCN(c4ccccn4)CC3)c2)CC1	ZINC000020207208	563015848	/nfs/dbraw/zinc/01/58/48/563015848.db2.gz	NEVUAAONODTDGZ-AREMUKBSSA-N	2	1	477.653	3.258	1	0		JGAFMP
C[N@H+]1CCCC[C@@H]1C(=O)N1CCC(Oc2cccc(C[NH+]3CCN(c4ccccn4)CC3)c2)CC1	ZINC000020207208	563015850	/nfs/dbraw/zinc/01/58/50/563015850.db2.gz	NEVUAAONODTDGZ-AREMUKBSSA-N	2	1	477.653	3.258	1	0		JGAFMP
COc1ccc(C[NH2+]C2CC[NH+](C)CC2)cc1-c1ccc(S(=O)(=O)NCCc2ccccn2)cc1	ZINC000045202018	563178506	/nfs/dbraw/zinc/17/85/06/563178506.db2.gz	PHMDRWMPDPLTQH-UHFFFAOYSA-N	2	1	494.661	3.462	1	0		JGAFMP
COc1ccc(C[NH2+]C2CC[NH+](C)CC2)cc1-c1ccc(S(=O)(=O)NC[C@H]2CCCO2)s1	ZINC000045337293	563190427	/nfs/dbraw/zinc/19/04/27/563190427.db2.gz	YIZVTFRGADSMFS-LJQANCHMSA-N	2	1	479.668	3.065	1	0		JGAFMP
COc1cc2c(cc1OCCCC[NH+](C)C)nc(N1CCC[N@@H+](C)CC1)nc2NC1CC[NH+](C)CC1	ZINC000058574861	563207602	/nfs/dbraw/zinc/20/76/02/563207602.db2.gz	NZBIOZGOZPJKEE-UHFFFAOYSA-N	3	1	499.704	3.007	1	0		JGAFMP
Cc1ccc(CCCN(C)c2nc(N3CC[NH2+]CC3)nc(NCCc3ccc(O)cc3)[nH+]2)cc1	ZINC000013492571	562969785	/nfs/dbraw/zinc/96/97/85/562969785.db2.gz	IZWUROUYRITPQX-UHFFFAOYSA-N	2	1	461.614	3.019	1	0		JGAFMP
COc1ccccc1N1CC[NH+](CCN2C(=O)CC3(CC[NH+](Cc4ccccc4)CC3)CC2=O)CC1	ZINC000013560171	562975297	/nfs/dbraw/zinc/97/52/97/562975297.db2.gz	CSAAHSGMWAZWDZ-UHFFFAOYSA-N	2	1	490.648	3.249	1	0		JGAFMP
C[N@@H+]1CCCC[C@H]1C(=O)N1CCC(Oc2cccc(C[NH+]3CCN(c4ccccn4)CC3)c2)CC1	ZINC000020207213	563015815	/nfs/dbraw/zinc/01/58/15/563015815.db2.gz	NEVUAAONODTDGZ-SANMLTNESA-N	2	1	477.653	3.258	1	0		JGAFMP
C[N@H+]1CCCC[C@H]1C(=O)N1CCC(Oc2cccc(C[NH+]3CCN(c4ccccn4)CC3)c2)CC1	ZINC000020207213	563015818	/nfs/dbraw/zinc/01/58/18/563015818.db2.gz	NEVUAAONODTDGZ-SANMLTNESA-N	2	1	477.653	3.258	1	0		JGAFMP
COc1ccc(C[N@@H+]2CCc3cc(OC)c(OC)cc3C2)c2cc(C(=O)NCC[NH+](C)C)oc21	ZINC000028878060	563084551	/nfs/dbraw/zinc/08/45/51/563084551.db2.gz	IWHCCXKZMXALTR-UHFFFAOYSA-N	2	1	467.566	3.308	1	0		JGAFMP
COc1ccc(C[N@H+]2CCc3cc(OC)c(OC)cc3C2)c2cc(C(=O)NCC[NH+](C)C)oc21	ZINC000028878060	563084552	/nfs/dbraw/zinc/08/45/52/563084552.db2.gz	IWHCCXKZMXALTR-UHFFFAOYSA-N	2	1	467.566	3.308	1	0		JGAFMP
CC(C)[N@@H+]1C[C@@H](c2ccc(Cl)cc2)[C@H](C(=O)N2CCN(c3ccccc3CNC3C[NH2+]C3)CC2)C1	ZINC000028959759	563088832	/nfs/dbraw/zinc/08/88/32/563088832.db2.gz	HCDOGUUVURWOGZ-IZZNHLLZSA-N	2	1	496.099	3.174	1	0		JGAFMP
CC(=O)c1sc(NC(=O)N[C@@H]2C[NH2+]C[C@H]2C[N@H+]2CCC[C@@H](Cc3ccc(F)cc3)C2)nc1C	ZINC000028975203	563090132	/nfs/dbraw/zinc/09/01/32/563090132.db2.gz	XLRNYRPKEKOVGJ-IRFCIJBXSA-N	2	1	473.618	3.457	1	0		JGAFMP
CC[C@@H]1C[C@H]([NH+]2CCC(C[NH+]3CCC(Oc4ccc(CO)c(Cl)c4)CC3)CC2)C(=O)O1	ZINC000029133673	563097682	/nfs/dbraw/zinc/09/76/82/563097682.db2.gz	MULKRRNHLGUFNH-XXBNENTESA-N	2	1	451.007	3.482	1	0		JGAFMP
COc1ccc2c(c1)[nH]c1c2CC[N@@H+]2C[C@H]3[C@H](C)OC(OC)=C(C(=O)OCC[NH+](C)C)[C@H]3C[C@H]12	ZINC000004212986	562932763	/nfs/dbraw/zinc/93/27/63/562932763.db2.gz	HTVYZQDNQXGFOF-WWMNNVMHSA-N	2	1	469.582	3.093	1	0	in-man	JGAFMP
COc1ccc2c(c1)[nH]c1c2CC[N@H+]2C[C@H]3[C@H](C)OC(OC)=C(C(=O)OCC[NH+](C)C)[C@H]3C[C@H]12	ZINC000004212986	562932764	/nfs/dbraw/zinc/93/27/64/562932764.db2.gz	HTVYZQDNQXGFOF-WWMNNVMHSA-N	2	1	469.582	3.093	1	0	in-man	JGAFMP
CN(CCCc1ccccc1Cl)c1nc(N2CC[NH2+]CC2)nc(NCCc2ccc(O)cc2)[nH+]1	ZINC000013492570	562969729	/nfs/dbraw/zinc/96/97/29/562969729.db2.gz	XWMDKLJFXDGCDU-UHFFFAOYSA-N	2	1	482.032	3.364	1	0		JGAFMP
CC[NH+]1CCN(CCNC(=O)[C@@H]2CCC[N@@H+](Cc3nc(-c4cccc(Cl)c4)oc3C)C2)CC1	ZINC000020241019	563016027	/nfs/dbraw/zinc/01/60/27/563016027.db2.gz	DXVPHBVDYDTOPH-OAQYLSRUSA-N	2	1	474.049	3.269	3	0		JGAFMP
COc1ccccc1C[NH2+]Cc1cccc(CC[NH2+]C[C@H](O)c2ccc(O)c3[nH]c(=O)sc32)c1	ZINC000059083343	563208806	/nfs/dbraw/zinc/20/88/06/563208806.db2.gz	VKCKAMBPNXKGHL-QFIPXVFZSA-N	2	1	479.602	3.459	1	0		JGAFMP
CC(C)[C@@H](C[N@H+]1CC[C@@](C)(c2cccc(O)c2)[C@@H](C)C1)NC(=O)[C@H]([NH3+])Cc1ccc(O)cc1	ZINC000013523917	562971199	/nfs/dbraw/zinc/97/11/99/562971199.db2.gz	XMQBJNPBIUOLQP-OTBYNZDMSA-N	2	1	453.627	3.408	1	0		JGAFMP
O=C([C@@H]1CCC[NH+](Cc2ccc(C[N@@H+]3CCC[C@H](C(=O)N4CCCC4)C3)cc2)C1)N1CCCC1	ZINC000029489825	563105839	/nfs/dbraw/zinc/10/58/39/563105839.db2.gz	NZLWSJIQURXAMP-WMPKNSHKSA-N	2	1	466.670	3.355	1	0		JGAFMP
O=C([C@@H]1CCC[N@@H+](Cc2ccc(C[NH+]3CCC[C@H](C(=O)N4CCCC4)C3)cc2)C1)N1CCCC1	ZINC000029489825	563105841	/nfs/dbraw/zinc/10/58/41/563105841.db2.gz	NZLWSJIQURXAMP-WMPKNSHKSA-N	2	1	466.670	3.355	1	0		JGAFMP
O=C([C@@H]1CCC[N@H+](Cc2ccc(C[NH+]3CCC[C@H](C(=O)N4CCCC4)C3)cc2)C1)N1CCCC1	ZINC000029489825	563105843	/nfs/dbraw/zinc/10/58/43/563105843.db2.gz	NZLWSJIQURXAMP-WMPKNSHKSA-N	2	1	466.670	3.355	1	0		JGAFMP
O=C([C@H]1CCC[NH+](Cc2ccc(C[N@@H+]3CCC[C@H](C(=O)N4CCCC4)C3)cc2)C1)N1CCCC1	ZINC000034074717	563112091	/nfs/dbraw/zinc/11/20/91/563112091.db2.gz	NZLWSJIQURXAMP-UIOOFZCWSA-N	2	1	466.670	3.355	1	0		JGAFMP
[NH3+]CCNC(=O)c1cncc(-c2cnc(Nc3cc(N4CCC(F)(F)CC4)cc[nH+]3)s2)c1	ZINC000034841379	563116674	/nfs/dbraw/zinc/11/66/74/563116674.db2.gz	KHXSCCNIHWKJPW-UHFFFAOYSA-N	2	1	459.526	3.268	1	0		JGAFMP
COc1ccc(C[NH2+]C2CC[NH+](C)CC2)cc1-c1ccc(S(=O)(=O)NCc2cccnc2)s1	ZINC000045192030	563176042	/nfs/dbraw/zinc/17/60/42/563176042.db2.gz	RYYIRJIDQCBWBF-UHFFFAOYSA-N	2	1	486.663	3.481	1	0		JGAFMP
CN(C)c1[nH+]ccc2c1c1ncnc(N3CC[NH+](CCc4ccc(F)c(F)c4)CC3)c1n2C	ZINC000013559673	562974927	/nfs/dbraw/zinc/97/49/27/562974927.db2.gz	NICIICGVYGSKJC-UHFFFAOYSA-N	2	1	451.525	3.225	1	0		JGAFMP
NC(=[NH2+])Cc1ccc2[nH]c3c(c2c1)C[C@@]1(O)[C@H]2Cc4ccc(O)c5c4[C@@]1(CC[N@H+]2CC1CC1)[C@H]3O5	ZINC000013809249	562995648	/nfs/dbraw/zinc/99/56/48/562995648.db2.gz	OXMFRRNLCDTMRQ-OZBXUNDUSA-N	2	1	470.573	3.051	1	0		JGAFMP
COCCCCOc1cc2nc(N3CCC[N@@H+](C)CC3)nc(NC3CC[NH+](C)CC3)c2cc1OC	ZINC000036382578	563128145	/nfs/dbraw/zinc/12/81/45/563128145.db2.gz	UWHNICVOYXVRKH-UHFFFAOYSA-N	2	1	486.661	3.092	1	0		JGAFMP
COc1ccc2[nH+]ccc(N(C)CC3(O)CC[NH+](CCc4ccc5c(c4)NC(=O)CS5)CC3)c2n1	ZINC000045210005	563179243	/nfs/dbraw/zinc/17/92/43/563179243.db2.gz	WGORDERSOVBGIJ-UHFFFAOYSA-N	2	1	493.633	3.188	1	0		JGAFMP
CC[NH+]1CCN(CCNC(=O)[C@H]2CCC[N@@H+](Cc3nc(-c4cccc(Cl)c4)oc3C)C2)CC1	ZINC000020241021	563016033	/nfs/dbraw/zinc/01/60/33/563016033.db2.gz	DXVPHBVDYDTOPH-NRFANRHFSA-N	2	1	474.049	3.269	3	0		JGAFMP
CC(C)S(=O)(=O)NCCCN1CC[NH+](CCCNc2cc[nH+]c3cc(Cl)ccc23)CC1	ZINC000026577691	563030887	/nfs/dbraw/zinc/03/08/87/563030887.db2.gz	JKPQSICCWOYJNL-UHFFFAOYSA-N	2	1	468.067	3.026	1	0		JGAFMP
C[NH+](C)C12C[C@H](c3ccccc3)C([C@@H](c3ccccc3)C1)N(C(=O)CN1CC[NH+](C)CC1)CC2	ZINC000040954505	563160536	/nfs/dbraw/zinc/16/05/36/563160536.db2.gz	DAXDJUTYKJBGPM-PSIMNDKQSA-N	2	1	460.666	3.497	1	0		JGAFMP
CNc1nc(NC)[nH+]c(NCCC[NH2+]CCCCCCCCCCCC[NH2+]CCC[NH3+])n1	ZINC000013864378	563003945	/nfs/dbraw/zinc/00/39/45/563003945.db2.gz	FQNQSHCUTKSTEP-UHFFFAOYSA-N	4	1	451.708	3.186	1	0		JGAFMP
Oc1ccc(CCNc2nc(N3CC[NH2+]CC3)nc(NCCOc3cccc4ccccc43)[nH+]2)cc1	ZINC000045190510	563175507	/nfs/dbraw/zinc/17/55/07/563175507.db2.gz	MJMSRISIZRXMHK-UHFFFAOYSA-N	2	1	485.592	3.286	1	0		JGAFMP
CCc1[nH+]c2ccc(C(=O)NCCOc3ccc(OC)cc3)cn2c1N(CC[NH+](C)C)CC1CC1	ZINC000061903348	563210057	/nfs/dbraw/zinc/21/00/57/563210057.db2.gz	FWYOCKPESBQRNZ-UHFFFAOYSA-N	2	1	479.625	3.492	3	0		JGAFMP
[NH3+]CCc1ccc2[nH]c3c(c2c1)C[C@@]1(O)[C@H]2Cc4ccc(O)c5c4[C@@]1(CC[N@H+]2CC1CC1)[C@@H]3O5	ZINC000026377789	563026362	/nfs/dbraw/zinc/02/63/62/563026362.db2.gz	ZYESGPQRGYSCFE-HLJLCZKJSA-N	2	1	457.574	3.074	1	0		JGAFMP
CC(C)C[C@H](NC(=O)c1ccco1)C(=O)N[C@H]1CC[N@@H+](Cc2ccc(OCCC[NH+](C)C)cc2)C1	ZINC000028475025	563065912	/nfs/dbraw/zinc/06/59/12/563065912.db2.gz	GMHWKQWECFOZFE-UPVQGACJSA-N	2	1	484.641	3.145	1	0		JGAFMP
CC[C@H]1C[N@H+]2CCc3cc(O)c(OC)cc3[C@@H]2C[C@@H]1C[C@@]1(O)[NH2+]CCc2cc(O)c(OC)cc21	ZINC000015150988	563011335	/nfs/dbraw/zinc/01/13/35/563011335.db2.gz	IIFHKWNCTVOSKL-OKGGWNPJSA-N	2	1	468.594	3.441	1	0	in-vitro	JGAFMP
C[N@@H+]1CCC[C@@H](C(=O)N2CCN(c3nc(NCc4ccc(Cl)cc4Cl)cc[nH+]3)CC2)C1	ZINC000028565935	563069457	/nfs/dbraw/zinc/06/94/57/563069457.db2.gz	SUNFDEDXSUIBJX-QGZVFWFLSA-N	2	1	463.413	3.386	1	0		JGAFMP
C[N@H+]1CCC[C@@H](C(=O)N2CCN(c3nc(NCc4ccc(Cl)cc4Cl)cc[nH+]3)CC2)C1	ZINC000028565935	563069458	/nfs/dbraw/zinc/06/94/58/563069458.db2.gz	SUNFDEDXSUIBJX-QGZVFWFLSA-N	2	1	463.413	3.386	1	0		JGAFMP
COC[C@@H]1CCC[N@H+]1Cc1ccc(C(=O)N(CCc2ccccc2OC)[C@H]2CC[NH2+]C2)cc1	ZINC000028823670	563081610	/nfs/dbraw/zinc/08/16/10/563081610.db2.gz	NOQHHDCNSWECFD-DQEYMECFSA-N	2	1	451.611	3.353	1	0		JGAFMP
C[NH+]1CCC([NH2+]Cc2cccc(-c3ccc(S(=O)(=O)NCCc4ccccn4)cc3)c2)CC1	ZINC000045191179	563175765	/nfs/dbraw/zinc/17/57/65/563175765.db2.gz	GQAIGIFFKGMODU-UHFFFAOYSA-N	2	1	464.635	3.453	1	0		JGAFMP