smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
O=[N+]([O-])c1cnn(C[C@@H](O)C[NH2+]C[C@H](O)C[NH+]2CCCCC2)c1	ZINC000584409054	381128770	/nfs/dbraw/zinc/12/87/70/381128770.db2.gz	ALKZVNJPMRQVKT-KBPBESRZSA-N	2	1	327.385	-0.411	20	5		EBBDMP
O=C([C@H]1CCC[N@H+](CCn2cc([N+](=O)[O-])cn2)C1)N1CC[NH2+]CC1	ZINC000430613410	265150226	/nfs/dbraw/zinc/15/02/26/265150226.db2.gz	WLQJRHNPGQXYTO-ZDUSSCGKSA-N	2	1	336.396	-0.065	20	5		EBBDMP
C[N@H+]1CCO[C@H]2CN(c3ncnc(N4CC[NH2+]CC4)c3[N+](=O)[O-])C[C@@H]21	ZINC001164665647	719377948	/nfs/dbraw/zinc/37/79/48/719377948.db2.gz	BVCKLHSFNHUGRB-RYUDHWBXSA-N	2	1	349.395	-0.686	20	5		EBBDMP
CN1CCC([N@H+]2CC[C@H](NC(=O)Cn3cnc([N+](=O)[O-])n3)C2)CC1	ZINC001322765122	839254813	/nfs/dbraw/zinc/25/48/13/839254813.db2.gz	AJVJYOWTYWKRAF-NSHDSACASA-N	2	1	337.384	-0.529	20	5		EBBDMP
C[NH+]1CCC(N2CC[C@H](NC(=O)Cn3cnc([N+](=O)[O-])n3)C2)CC1	ZINC001322765122	839254826	/nfs/dbraw/zinc/25/48/26/839254826.db2.gz	AJVJYOWTYWKRAF-NSHDSACASA-N	2	1	337.384	-0.529	20	5		EBBDMP
[NH2+]=C(NCCCC[NH3+])Nc1ncnc(N2CCOCC2)c1[N+](=O)[O-]	ZINC001167880583	832381628	/nfs/dbraw/zinc/38/16/28/832381628.db2.gz	QAQUZNOMDUAJMF-UHFFFAOYSA-N	2	1	338.372	-0.103	20	5		EBBDMP
O=[N+]([O-])c1cnn(C[C@H](O)C[NH2+]C[C@H](O)C[NH+]2CCCCC2)c1	ZINC000584409057	381127388	/nfs/dbraw/zinc/12/73/88/381127388.db2.gz	ALKZVNJPMRQVKT-UONOGXRCSA-N	2	1	327.385	-0.411	20	5		EBBDMP
C[NH+](C)/C=C/c1cc(N2CCNC(=O)C23C[NH2+]C3)ncc1[N+](=O)[O-]	ZINC001165302112	832213462	/nfs/dbraw/zinc/21/34/62/832213462.db2.gz	IWVLSELMWPIYAX-HWKANZROSA-N	2	1	332.364	-0.200	20	5		EBBDMP
C[N@@H+]1C[C@H]2CN(c3ncnc(N4CC[NH2+]CC4)c3[N+](=O)[O-])C[C@H]2C1	ZINC001165147595	832206387	/nfs/dbraw/zinc/20/63/87/832206387.db2.gz	JJMHPJPSEXZXBV-TXEJJXNPSA-N	2	1	333.396	-0.208	20	5		EBBDMP
Cn1cc(C[N@H+]2CCC[C@H](C(=O)N3CC[NH2+]CC3)C2)c([N+](=O)[O-])n1	ZINC000603428360	379684545	/nfs/dbraw/zinc/68/45/45/379684545.db2.gz	ITKCRQWJRHOXGS-LBPRGKRZSA-N	2	1	336.396	-0.028	20	5		EBBDMP
C[N@H+]1CCCN(CCC[NH2+]C[C@@H](O)Cn2cc([N+](=O)[O-])cn2)CC1	ZINC001120574080	827247549	/nfs/dbraw/zinc/24/75/49/827247549.db2.gz	JVNRXRAGWAIGES-OAHLLOKOSA-N	2	1	340.428	-0.231	20	5		EBBDMP
CC1CC[NH+](C[C@@H](O)C[NH2+]C[C@@H](O)Cn2cc([N+](=O)[O-])cn2)CC1	ZINC000563140063	377417066	/nfs/dbraw/zinc/41/70/66/377417066.db2.gz	BLCFQISXIFAZQN-LSDHHAIUSA-N	2	1	341.412	-0.165	20	5		EBBDMP
[NH2+]=C(NCCCC[NH3+])Nc1ncnc(N2CC[NH2+]CC2)c1[N+](=O)[O-]	ZINC001157094451	831534245	/nfs/dbraw/zinc/53/42/45/831534245.db2.gz	PVCNTDQTIBBTAY-UHFFFAOYSA-N	3	1	337.388	-0.530	20	5		EBBDMP
C[N@H+]1CCN(CC[NH2+]C[C@H](O)Cn2cc([N+](=O)[O-])cn2)CC1(C)C	ZINC000567701907	378185073	/nfs/dbraw/zinc/18/50/73/378185073.db2.gz	NTMGDTPTAFVSDF-AWEZNQCLSA-N	2	1	340.428	-0.232	20	5		EBBDMP
C[N@H+]1CCO[C@H]2CN(c3ncnc(N4CC[NH2+]CC4)c3[N+](=O)[O-])C[C@H]21	ZINC001164665376	719378250	/nfs/dbraw/zinc/37/82/50/719378250.db2.gz	BVCKLHSFNHUGRB-NEPJUHHUSA-N	2	1	349.395	-0.686	20	5		EBBDMP
CNC(=O)C[NH+]1CCC(Nc2ncc([N+](=O)[O-])c(C3C[NH2+]C3)n2)CC1	ZINC001161144039	831931328	/nfs/dbraw/zinc/93/13/28/831931328.db2.gz	GOBYFYWUBRINOW-UHFFFAOYSA-N	2	1	349.395	-0.306	20	5		EBBDMP
[NH3+][C@H]1CN(c2ncnc(N3CC[NH2+]CC3)c2[N+](=O)[O-])CCC1(F)F	ZINC001164319609	832183660	/nfs/dbraw/zinc/18/36/60/832183660.db2.gz	KSEJASGESNGRNL-VIFPVBQESA-N	2	1	343.338	-0.033	20	5		EBBDMP
Cn1cnc([N+](=O)[O-])c1C[N@@H+]1CCC[C@@H](C(=O)N2CC[NH2+]CC2)C1	ZINC000430613369	265150271	/nfs/dbraw/zinc/15/02/71/265150271.db2.gz	WBEUMNQRLLAHDA-GFCCVEGCSA-N	2	1	336.396	-0.028	20	5		EBBDMP
Cn1cnc([N+](=O)[O-])c1C[N@H+]1CCC[C@@H](C(=O)N2CC[NH2+]CC2)C1	ZINC000430613369	265150275	/nfs/dbraw/zinc/15/02/75/265150275.db2.gz	WBEUMNQRLLAHDA-GFCCVEGCSA-N	2	1	336.396	-0.028	20	5		EBBDMP
CS(=O)(=O)c1nc(Cl)c([N+](=O)[O-])c(N[C@H]([NH3+])CCC[NH3+])n1	ZINC001170899259	832530684	/nfs/dbraw/zinc/53/06/84/832530684.db2.gz	TUIZXFZCROZSQA-YFKPBYRVSA-N	2	1	338.777	-0.123	20	5		EBBDMP
O=[N+]([O-])c1cnn(C[C@@H](O)C[NH2+]CCC[NH+]2CCC(O)CC2)c1	ZINC001326232268	840066928	/nfs/dbraw/zinc/06/69/28/840066928.db2.gz	OKIHGZBCPXSSTP-AWEZNQCLSA-N	2	1	327.385	-0.411	20	5		EBBDMP
Cn1cc(C[N@H+]2CCC[C@@H](C(=O)N3CC[NH2+]CC3)C2)c([N+](=O)[O-])n1	ZINC000603428359	379684408	/nfs/dbraw/zinc/68/44/08/379684408.db2.gz	ITKCRQWJRHOXGS-GFCCVEGCSA-N	2	1	336.396	-0.028	20	5		EBBDMP
O=C(C[N@H+]1CC[C@@H](Nc2ccc([N+](=O)[O-])cn2)C1)N1CC[NH2+]CC1	ZINC001326392433	840098241	/nfs/dbraw/zinc/09/82/41/840098241.db2.gz	ZKXOGSGOVIPESF-GFCCVEGCSA-N	2	1	334.380	-0.092	20	5		EBBDMP
O=C(C[N@@H+]1CC[C@@H](Nc2ccc([N+](=O)[O-])cn2)C1)N1CC[NH2+]CC1	ZINC001326392433	840098249	/nfs/dbraw/zinc/09/82/49/840098249.db2.gz	ZKXOGSGOVIPESF-GFCCVEGCSA-N	2	1	334.380	-0.092	20	5		EBBDMP
CC1CC[NH+](C[C@H](O)C[NH2+]C[C@@H](O)Cn2cc([N+](=O)[O-])cn2)CC1	ZINC000563140062	377417182	/nfs/dbraw/zinc/41/71/82/377417182.db2.gz	BLCFQISXIFAZQN-HUUCEWRRSA-N	2	1	341.412	-0.165	20	5		EBBDMP
CC1CC[NH+](C[C@@H](O)C[NH2+]C[C@H](O)Cn2cc([N+](=O)[O-])cn2)CC1	ZINC000563140061	377417765	/nfs/dbraw/zinc/41/77/65/377417765.db2.gz	BLCFQISXIFAZQN-GJZGRUSLSA-N	2	1	341.412	-0.165	20	5		EBBDMP
O=[N+]([O-])c1cnn(C[C@H](O)C[NH2+]C[C@@H](O)C[NH+]2CCCCC2)c1	ZINC000592429231	377836048	/nfs/dbraw/zinc/83/60/48/377836048.db2.gz	ALKZVNJPMRQVKT-ZIAGYGMSSA-N	2	1	327.385	-0.411	20	5		EBBDMP
C[N@H+]1CCO[C@@H]2CN(c3ncnc(N4CC[NH2+]CC4)c3[N+](=O)[O-])C[C@@H]21	ZINC001164665644	719377772	/nfs/dbraw/zinc/37/77/72/719377772.db2.gz	BVCKLHSFNHUGRB-NWDGAFQWSA-N	2	1	349.395	-0.686	20	5		EBBDMP
C[N@H+]1CCO[C@@H]2CN(c3ncnc(N4CC[NH2+]CC4)c3[N+](=O)[O-])C[C@H]21	ZINC001164665649	719377856	/nfs/dbraw/zinc/37/78/56/719377856.db2.gz	BVCKLHSFNHUGRB-VXGBXAGGSA-N	2	1	349.395	-0.686	20	5		EBBDMP
O=C([C@@H]1CCC[N@H+](CCn2cc([N+](=O)[O-])cn2)C1)N1CC[NH2+]CC1	ZINC000430613409	265150693	/nfs/dbraw/zinc/15/06/93/265150693.db2.gz	WLQJRHNPGQXYTO-CYBMUJFWSA-N	2	1	336.396	-0.065	20	5		EBBDMP
Cn1cnc([N+](=O)[O-])c1C[NH2+]CCNC(=O)COCC[NH+](C)C	ZINC001147841812	830419275	/nfs/dbraw/zinc/41/92/75/830419275.db2.gz	IUQNUVPOXPNBSH-UHFFFAOYSA-N	2	1	328.373	-0.888	20	5		EBBDMP
C[NH+]1CCC2(CC1)C[N@@H+](C[C@H](O)Cn1cc([N+](=O)[O-])cn1)CCO2	ZINC000592181903	377809099	/nfs/dbraw/zinc/80/90/99/377809099.db2.gz	IZPZECZLDWAINC-AWEZNQCLSA-N	2	1	339.396	-0.051	20	5		EBBDMP
CS(=O)(=O)c1nc(Cl)c([N+](=O)[O-])c(N[C@@H]([NH3+])CCC[NH3+])n1	ZINC001170899256	832530787	/nfs/dbraw/zinc/53/07/87/832530787.db2.gz	TUIZXFZCROZSQA-RXMQYKEDSA-N	2	1	338.777	-0.123	20	5		EBBDMP
O=[N+]([O-])c1cnn(C[C@@H](O)C[NH2+]C2CC[NH+]([C@@H]3CCOC3)CC2)c1	ZINC001327958565	840557877	/nfs/dbraw/zinc/55/78/77/840557877.db2.gz	WLACXJXVSWELBX-HIFRSBDPSA-N	2	1	339.396	-0.005	20	5		EBBDMP
O=C(C[N@H+]1CC[C@H](Nc2ccc([N+](=O)[O-])cn2)C1)N1CC[NH2+]CC1	ZINC001326392434	840098411	/nfs/dbraw/zinc/09/84/11/840098411.db2.gz	ZKXOGSGOVIPESF-LBPRGKRZSA-N	2	1	334.380	-0.092	20	5		EBBDMP
O=C(C[N@@H+]1CC[C@H](Nc2ccc([N+](=O)[O-])cn2)C1)N1CC[NH2+]CC1	ZINC001326392434	840098420	/nfs/dbraw/zinc/09/84/20/840098420.db2.gz	ZKXOGSGOVIPESF-LBPRGKRZSA-N	2	1	334.380	-0.092	20	5		EBBDMP
C[NH+]1CCN(c2cc[nH+]cc2NC(=O)Cn2cnc([N+](=O)[O-])n2)CC1	ZINC000516207967	419087993	/nfs/dbraw/zinc/08/79/93/419087993.db2.gz	NZKZBXNUELSHLG-UHFFFAOYSA-N	2	1	346.351	-0.028	20	5		EBBDMP
O=[N+]([O-])c1cnn(C[C@@H](O)C[NH2+]C[C@@H](O)C[NH+]2CCCCC2)c1	ZINC000592429227	377836311	/nfs/dbraw/zinc/83/63/11/377836311.db2.gz	ALKZVNJPMRQVKT-KGLIPLIRSA-N	2	1	327.385	-0.411	20	5		EBBDMP
C[N@@H+](CCCN1CC[NH+](C)CC1)C[C@H](O)Cn1cc([N+](=O)[O-])cn1	ZINC000174715221	379997620	/nfs/dbraw/zinc/99/76/20/379997620.db2.gz	BCNLWCNAGLCZMM-HNNXBMFYSA-N	2	1	340.428	-0.279	20	5		EBBDMP
O=C([C@@H]1CCC[N@H+](CCn2ccc([N+](=O)[O-])n2)C1)N1CC[NH2+]CC1	ZINC000430607891	265149800	/nfs/dbraw/zinc/14/98/00/265149800.db2.gz	BPTLYGROGRYEMA-CYBMUJFWSA-N	2	1	336.396	-0.065	20	5		EBBDMP
[NH3+][C@@H]1CN(c2ncnc(N3CC[NH2+]CC3)c2[N+](=O)[O-])CCC1(F)F	ZINC001164319608	832183824	/nfs/dbraw/zinc/18/38/24/832183824.db2.gz	KSEJASGESNGRNL-SECBINFHSA-N	2	1	343.338	-0.033	20	5		EBBDMP
C[C@@H](C[N@H+](C)CCC[NH+](C)C)NC(=O)Cn1cnc([N+](=O)[O-])n1	ZINC000597943320	378143642	/nfs/dbraw/zinc/14/36/42/378143642.db2.gz	XTCLKXMXQDRZTN-NSHDSACASA-N	2	1	327.389	-0.426	20	5		EBBDMP
C[C@@H](C[N@@H+](C)CCC[NH+](C)C)NC(=O)Cn1cnc([N+](=O)[O-])n1	ZINC000597943320	378143650	/nfs/dbraw/zinc/14/36/50/378143650.db2.gz	XTCLKXMXQDRZTN-NSHDSACASA-N	2	1	327.389	-0.426	20	5		EBBDMP
C[N@H+]1CCN(CC[NH2+]C[C@@H](O)Cn2cc([N+](=O)[O-])cn2)CC1(C)C	ZINC000567701908	378185191	/nfs/dbraw/zinc/18/51/91/378185191.db2.gz	NTMGDTPTAFVSDF-CQSZACIVSA-N	2	1	340.428	-0.232	20	5		EBBDMP
NC(=O)c1ccc(C[N@H+]2CCC[C@@H](C(=O)NCC[NH3+])C2)c([N+](=O)[O-])c1	ZINC000261600240	154193478	/nfs/dbraw/zinc/19/34/78/154193478.db2.gz	BBCVDCNLBUXOAV-CYBMUJFWSA-N	2	1	349.391	-0.019	20	5		EBBDMP
NC(=O)c1ccc(C[N@H+]2CCC[C@H](C(=O)NCC[NH3+])C2)c([N+](=O)[O-])c1	ZINC000261600241	154193540	/nfs/dbraw/zinc/19/35/40/154193540.db2.gz	BBCVDCNLBUXOAV-ZDUSSCGKSA-N	2	1	349.391	-0.019	20	5		EBBDMP
C[N@@H+](C1CN(c2ncc([N+](=O)[O-])c(C3C[NH2+]C3)n2)C1)[C@@H]1CCOC1	ZINC001165206058	832207002	/nfs/dbraw/zinc/20/70/02/832207002.db2.gz	QEODRHXQEHQEKE-LLVKDONJSA-N	2	1	334.380	-0.019	20	5		EBBDMP
CN1CCC([N@H+]2CC[C@@H](NC(=O)Cn3cnc([N+](=O)[O-])n3)C2)CC1	ZINC001322765121	839255457	/nfs/dbraw/zinc/25/54/57/839255457.db2.gz	AJVJYOWTYWKRAF-LLVKDONJSA-N	2	1	337.384	-0.529	20	5		EBBDMP
C[NH+]1CCC(N2CC[C@@H](NC(=O)Cn3cnc([N+](=O)[O-])n3)C2)CC1	ZINC001322765121	839255470	/nfs/dbraw/zinc/25/54/70/839255470.db2.gz	AJVJYOWTYWKRAF-LLVKDONJSA-N	2	1	337.384	-0.529	20	5		EBBDMP
C[N@@H+](CCCN1CC[NH+](C)CC1)C[C@@H](O)Cn1cc([N+](=O)[O-])cn1	ZINC000174715234	379997478	/nfs/dbraw/zinc/99/74/78/379997478.db2.gz	BCNLWCNAGLCZMM-OAHLLOKOSA-N	2	1	340.428	-0.279	20	5		EBBDMP
O=[N+]([O-])c1cnn(C[C@H](O)C[NH2+]C2CC[NH+]([C@@H]3CCOC3)CC2)c1	ZINC001327958569	840557898	/nfs/dbraw/zinc/55/78/98/840557898.db2.gz	WLACXJXVSWELBX-UKRRQHHQSA-N	2	1	339.396	-0.005	20	5		EBBDMP
COCC[NH+]1CCC([NH2+]C[C@@H](O)Cn2cc([N+](=O)[O-])cn2)CC1	ZINC000566109095	377483535	/nfs/dbraw/zinc/48/35/35/377483535.db2.gz	LJBVGZISERSRLE-CQSZACIVSA-N	2	1	327.385	-0.147	20	5		EBBDMP
O=C([C@H]1CCC[N@H+](CCn2ccc([N+](=O)[O-])n2)C1)N1CC[NH2+]CC1	ZINC000430607895	265149843	/nfs/dbraw/zinc/14/98/43/265149843.db2.gz	BPTLYGROGRYEMA-ZDUSSCGKSA-N	2	1	336.396	-0.065	20	5		EBBDMP
O=C(CN1CC[NH2+]CC[NH2+]CC1)N1CCc2ccc([N+](=O)[O-])cc21	ZINC000923465372	650341529	/nfs/dbraw/zinc/34/15/29/650341529.db2.gz	YXYFYMRAAAKYEJ-UHFFFAOYSA-N	2	1	333.392	-0.021	20	5		EBBDMP
COC(=O)C1([NH3+])CCN(c2ncc([N+](=O)[O-])c(C3C[NH2+]C3)n2)CC1	ZINC001166800863	832290793	/nfs/dbraw/zinc/29/07/93/832290793.db2.gz	NEFYXFXYUCPWQW-UHFFFAOYSA-N	2	1	336.352	-0.458	20	5		EBBDMP
O=[N+]([O-])c1cnn(C[C@H](O)C[NH2+]C2CC[NH+]([C@H]3CCOC3)CC2)c1	ZINC001327958564	840557653	/nfs/dbraw/zinc/55/76/53/840557653.db2.gz	WLACXJXVSWELBX-DZGCQCFKSA-N	2	1	339.396	-0.005	20	5		EBBDMP
COCC[NH+]1CCC([NH2+]C[C@H](O)Cn2cc([N+](=O)[O-])cn2)CC1	ZINC000566109094	377484568	/nfs/dbraw/zinc/48/45/68/377484568.db2.gz	LJBVGZISERSRLE-AWEZNQCLSA-N	2	1	327.385	-0.147	20	5		EBBDMP
O=[N+]([O-])c1cnn(C[C@@H](O)C[NH2+]C2CC[NH+]([C@H]3CCOC3)CC2)c1	ZINC001327958570	840557792	/nfs/dbraw/zinc/55/77/92/840557792.db2.gz	WLACXJXVSWELBX-ZFWWWQNUSA-N	2	1	339.396	-0.005	20	5		EBBDMP
O=[N+]([O-])c1ccn(CC[NH+]2CCC(O)(C[NH+]3CCOCC3)CC2)n1	ZINC000364735449	377170707	/nfs/dbraw/zinc/17/07/07/377170707.db2.gz	BJMMPBLTDPHKJU-UHFFFAOYSA-N	2	1	339.396	-0.050	20	5		EBBDMP
C[NH+]1CCC2(CC1)C[N@@H+](C[C@@H](O)Cn1cc([N+](=O)[O-])cn1)CCO2	ZINC000592181905	377807662	/nfs/dbraw/zinc/80/76/62/377807662.db2.gz	IZPZECZLDWAINC-CQSZACIVSA-N	2	1	339.396	-0.051	20	5		EBBDMP
C[N@H+]1CCCN(CCC[NH2+]C[C@H](O)Cn2cc([N+](=O)[O-])cn2)CC1	ZINC001120574079	827247628	/nfs/dbraw/zinc/24/76/28/827247628.db2.gz	JVNRXRAGWAIGES-HNNXBMFYSA-N	2	1	340.428	-0.231	20	5		EBBDMP
O=[N+]([O-])c1cnn(CC[NH+]2CCC(O)(C[NH+]3CCOCC3)CC2)c1	ZINC000368680415	379373283	/nfs/dbraw/zinc/37/32/83/379373283.db2.gz	MJJRWORUJNRXMB-UHFFFAOYSA-N	2	1	339.396	-0.050	20	5		EBBDMP
C[N@@H+](C1CN(c2ncc([N+](=O)[O-])c(C3C[NH2+]C3)n2)C1)[C@H]1CCOC1	ZINC001158734672	831682050	/nfs/dbraw/zinc/68/20/50/831682050.db2.gz	QEODRHXQEHQEKE-NSHDSACASA-N	2	1	334.380	-0.019	20	5		EBBDMP
CC1CC[NH+](C[C@H](O)C[NH2+]C[C@H](O)Cn2cc([N+](=O)[O-])cn2)CC1	ZINC000563140060	377417911	/nfs/dbraw/zinc/41/79/11/377417911.db2.gz	BLCFQISXIFAZQN-CABCVRRESA-N	2	1	341.412	-0.165	20	5		EBBDMP
Cn1cnc([N+](=O)[O-])c1C[N@@H+]1CCC[C@H](C(=O)N2CC[NH2+]CC2)C1	ZINC000430613370	265150218	/nfs/dbraw/zinc/15/02/18/265150218.db2.gz	WBEUMNQRLLAHDA-LBPRGKRZSA-N	2	1	336.396	-0.028	20	5		EBBDMP
Cn1cnc([N+](=O)[O-])c1C[N@H+]1CCC[C@H](C(=O)N2CC[NH2+]CC2)C1	ZINC000430613370	265150219	/nfs/dbraw/zinc/15/02/19/265150219.db2.gz	WBEUMNQRLLAHDA-LBPRGKRZSA-N	2	1	336.396	-0.028	20	5		EBBDMP
O=[N+]([O-])c1cnn(C[C@H](O)C[NH2+]CCC[NH+]2CCC(O)CC2)c1	ZINC001326232269	840067565	/nfs/dbraw/zinc/06/75/65/840067565.db2.gz	OKIHGZBCPXSSTP-CQSZACIVSA-N	2	1	327.385	-0.411	20	5		EBBDMP