smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
C[N+]1(C)CCc2nc(C(=O)N3CCN(S(=O)(=O)c4ccc5cc(Cl)ccc5c4)CC3)sc2C1	ZINC000001489895	561676275	/nfs/dbraw/zinc/67/62/75/561676275.db2.gz	OXABXEZIXVJIHP-UHFFFAOYSA-N	1	0	506.073	3.229	1	5		KGBFRO
CN(C(=O)/C=C/c1cccc([N+](=O)[O-])c1)[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CC[N@@H+]3CC2CC2)[C@H]1O5	ZINC000003932842	561687889	/nfs/dbraw/zinc/68/78/89/561687889.db2.gz	WLYCPEOLAKVVFI-DHGWECEMSA-N	1	0	531.609	3.405	1	5		KGBFRO
CCC1=C(C(N)=O)[C@@H](c2ccc([N+](=O)[O-])cc2)N(C(=O)NCCC[NH+]2CCC(C(=O)OC)(c3ccccc3)CC2)C(=O)N1	ZINC000003946742	561690119	/nfs/dbraw/zinc/69/01/19/561690119.db2.gz	RCMQHQAAIDPTGY-RUZDIDTESA-N	1	0	592.653	3.117	1	5		KGBFRO
COC(=O)C1=C(C)NC(=O)N(C(=O)NCCC[NH+]2CCC(C(=O)OC)(c3ccccc3)CC2)[C@H]1c1ccc([N+](=O)[O-])cc1	ZINC000003952656	561690667	/nfs/dbraw/zinc/69/06/67/561690667.db2.gz	AXXIDQZJAQSNEN-VWLOTQADSA-N	1	0	593.637	3.415	1	5		KGBFRO
COc1cc(N)c(Cl)cc1C(=O)OCC[NH+]1CCC(CNc2ccc([N+](=O)[O-])c3nonc32)CC1	ZINC000013521818	561717162	/nfs/dbraw/zinc/71/71/62/561717162.db2.gz	ZPWPLRROIGBSKT-UHFFFAOYSA-N	1	0	504.931	3.356	1	5		KGBFRO
CCC1=C(C(N)=O)[C@H](c2ccc([N+](=O)[O-])cc2)N(C(=O)NCCC[NH+]2CCC(C(=O)OC)(c3ccccc3)CC2)C(=O)N1	ZINC000014294858	561739467	/nfs/dbraw/zinc/73/94/67/561739467.db2.gz	RCMQHQAAIDPTGY-VWLOTQADSA-N	1	0	592.653	3.117	1	5		KGBFRO
COC(=O)C1=C(C)NC(=O)N(C(=O)NCCC[NH+]2CCC(C(=O)OC)(c3ccccc3)CC2)[C@@H]1c1ccc([N+](=O)[O-])cc1	ZINC000014300295	561739570	/nfs/dbraw/zinc/73/95/70/561739570.db2.gz	AXXIDQZJAQSNEN-RUZDIDTESA-N	1	0	593.637	3.415	1	5		KGBFRO
CN(CCNC(=O)[C@@H]1CCCN1S(=O)(=O)c1ccc(NNC(=S)N[C@@H]2Cc3ccccc3Cc3ccccc32)c([N+](=O)[O-])c1)CC[NH+](C)C	ZINC000026272929	561777565	/nfs/dbraw/zinc/77/75/65/561777565.db2.gz	UREJLBKDINLTDV-JSOSNVBQSA-N	1	0	708.911	3.037	1	5		KGBFRO
CN(CCC[NH+](C)C)CCNC(=O)[C@@H]1CCCN1S(=O)(=O)c1ccc(NNC(=S)NC2c3ccccc3-c3ccccc32)c([N+](=O)[O-])c1	ZINC000026272942	561777583	/nfs/dbraw/zinc/77/75/83/561777583.db2.gz	ZBPXCGNXZFRBAQ-LJAQVGFWSA-N	1	0	694.884	3.309	1	5		KGBFRO
CN(CCNC(=O)c1cccn1S(=O)(=O)c1ccc(NNC(=S)NC(c2ccccc2)c2ccccc2)c([N+](=O)[O-])c1)CC[NH+](C)C	ZINC000026276346	561778331	/nfs/dbraw/zinc/77/83/31/561778331.db2.gz	WSFHOWFAVMCVBX-UHFFFAOYSA-N	1	0	678.841	3.437	1	5		KGBFRO
Cc1c2c(cc3c1ccnc3C(=O)NCC[NH+](C)C)c1cc(OC(=O)N3CCN(C)CC3)ccc1n2C	ZINC000026293289	561780840	/nfs/dbraw/zinc/78/08/40/561780840.db2.gz	XVZJULQBRMOTHU-UHFFFAOYSA-N	1	0	502.619	3.226	1	5		KGBFRO
C=C1[NH2+]C(=C)C(C(=O)OCN2C(=O)c3ccccc3S2(=O)=O)[C@H](c2ccccc2[N+](=O)[O-])C1C(=O)OCCOC	ZINC000026471452	561790496	/nfs/dbraw/zinc/79/04/96/561790496.db2.gz	FNCGTUYEOKBNQS-APHLTRPNSA-N	1	0	571.564	3.205	1	5		KGBFRO
C=C1[NH2+]C(=C)C(C(=O)OCN2C(=O)c3ccccc3S2(=O)=O)[C@@H](c2ccccc2[N+](=O)[O-])C1C(=O)OCCOC	ZINC000026471461	561790494	/nfs/dbraw/zinc/79/04/94/561790494.db2.gz	FNCGTUYEOKBNQS-CYBWEPMMSA-N	1	0	571.564	3.205	1	5		KGBFRO
C=C1[NH2+]C(=C)C(C(=O)OCCN2C(=O)c3ccccc3S2(=O)=O)[C@H](c2cccc([N+](=O)[O-])c2)C1C(=O)OC	ZINC000026475936	561791022	/nfs/dbraw/zinc/79/10/22/561791022.db2.gz	XCKIHVGBRIVPMC-XTRDBKMLSA-N	1	0	541.538	3.231	1	5		KGBFRO
C=C1[NH2+]C(=C)C(C(=O)OCCN2C(=O)c3ccccc3S2(=O)=O)[C@@H](c2cccc([N+](=O)[O-])c2)C1C(=O)OC	ZINC000026475945	561791044	/nfs/dbraw/zinc/79/10/44/561791044.db2.gz	XCKIHVGBRIVPMC-ZYBJGNRLSA-N	1	0	541.538	3.231	1	5		KGBFRO
C=C1[NH2+]C(=C)C(C(=O)OCCN2C(=O)c3ccccc3S2(=O)=O)[C@H](c2cccc([N+](=O)[O-])c2)C1C(=O)OCCOC	ZINC000026476923	561791158	/nfs/dbraw/zinc/79/11/58/561791158.db2.gz	HEDKFSQQTMFCTJ-BSSRNLCFSA-N	1	0	585.591	3.247	1	5		KGBFRO
C=C1[NH2+]C(=C)C(C(=O)OCCN2C(=O)c3ccccc3S2(=O)=O)[C@@H](c2cccc([N+](=O)[O-])c2)C1C(=O)OCCOC	ZINC000026476931	561791174	/nfs/dbraw/zinc/79/11/74/561791174.db2.gz	HEDKFSQQTMFCTJ-GUNDDFSMSA-N	1	0	585.591	3.247	1	5		KGBFRO
C=C1[NH2+]C(=C)C(C(=O)OCN2C(=O)c3ccccc3S2(=O)=O)[C@H](c2cccc([N+](=O)[O-])c2)C1C(=O)OC	ZINC000026481186	561791787	/nfs/dbraw/zinc/79/17/87/561791787.db2.gz	FQFGMDQGECLGSQ-YVNGDZKUSA-N	1	0	527.511	3.188	1	5		KGBFRO
C=C1[NH2+]C(=C)C(C(=O)OCN2C(=O)c3ccccc3S2(=O)=O)[C@@H](c2cccc([N+](=O)[O-])c2)C1C(=O)OC	ZINC000026481193	561791792	/nfs/dbraw/zinc/79/17/92/561791792.db2.gz	FQFGMDQGECLGSQ-VWXXCCROSA-N	1	0	527.511	3.188	1	5		KGBFRO
C=C1[NH2+]C(=C)C(C(=O)OCN2C(=O)c3ccccc3S2(=O)=O)[C@H](c2ccccc2[N+](=O)[O-])C1C(=O)OC	ZINC000026481201	561791799	/nfs/dbraw/zinc/79/17/99/561791799.db2.gz	QHCVQPSLZJKTHW-YVNGDZKUSA-N	1	0	527.511	3.188	1	5		KGBFRO
C=C1[NH2+]C(=C)C(C(=O)OCN2C(=O)c3ccccc3S2(=O)=O)[C@@H](c2ccccc2[N+](=O)[O-])C1C(=O)OC	ZINC000026481208	561791775	/nfs/dbraw/zinc/79/17/75/561791775.db2.gz	QHCVQPSLZJKTHW-VWXXCCROSA-N	1	0	527.511	3.188	1	5		KGBFRO
CC(C)(C)NC(=O)[C@H]1N(C(=O)[C@@H](OC(=O)c2ccc([N+](=O)[O-])cc2)[C@@H]([NH3+])Cc2ccccc2)CSC1(C)C	ZINC000026657110	561809554	/nfs/dbraw/zinc/80/95/54/561809554.db2.gz	FVYVOMPXEYJCHJ-FDFHNCONSA-N	1	0	542.658	3.285	1	5		KGBFRO
CCOC(=O)CC[C@@H](NC(=O)c1ccc(CNc2ccc(-c3c(N)nc(N)[nH+]c3CC)cc2[N+](=O)[O-])cc1)C(=O)OCC	ZINC000026822814	561821413	/nfs/dbraw/zinc/82/14/13/561821413.db2.gz	QHQRTRHLFGXTBK-JOCHJYFZSA-N	1	0	593.641	3.396	1	5		KGBFRO
CCOC(=O)CC[C@H](NC(=O)c1ccc(CNc2ccc(-c3c(N)nc(N)[nH+]c3CC)cc2[N+](=O)[O-])cc1)C(=O)OCC	ZINC000026822819	561821468	/nfs/dbraw/zinc/82/14/68/561821468.db2.gz	QHQRTRHLFGXTBK-QFIPXVFZSA-N	1	0	593.641	3.396	1	5		KGBFRO
O=C(/C=C/c1ccc([N+](=O)[O-])cc1)N[C@]12CCC(=O)[C@@H]3Oc4c5c(ccc4O)C[C@H]1[N@@H+](CC1CC1)CC[C@]532	ZINC000026940446	561828050	/nfs/dbraw/zinc/82/80/50/561828050.db2.gz	USUATCCCIDHRPH-DNIKMYEQSA-N	1	0	515.566	3.271	1	5		KGBFRO
Cc1cccc(NC(=O)N[C@@H]2N=C(c3ccccc3)c3ccccc3N(CC(=O)N3CC[N+](C)(C)CC3)C2=O)c1	ZINC000027432964	561859596	/nfs/dbraw/zinc/85/95/96/561859596.db2.gz	UJBKKXYOOAEDBJ-LJAQVGFWSA-O	1	0	539.660	3.245	1	5		KGBFRO
Cc1cccc(NC(=O)N[C@H]2N=C(c3ccccc3)c3ccccc3N(CC(=O)N3CC[N+](C)(C)CC3)C2=O)c1	ZINC000027432969	561859609	/nfs/dbraw/zinc/85/96/09/561859609.db2.gz	UJBKKXYOOAEDBJ-GDLZYMKVSA-O	1	0	539.660	3.245	1	5		KGBFRO
COC(=O)C1(c2ccccc2)CC[NH+](CCCNC(=O)C2=C(C)NC(C)=C(C(N)=O)[C@@H]2c2ccc([N+](=O)[O-])cc2)CC1	ZINC000027526559	561866280	/nfs/dbraw/zinc/86/62/80/561866280.db2.gz	PAPWWRYYLPOWNO-MHZLTWQESA-N	1	0	575.666	3.028	1	5		KGBFRO
COC(=O)C1(c2ccccc2)CC[NH+](CCCNC(=O)C2=C(C)NC(C)=C(C(N)=O)[C@H]2c2ccc([N+](=O)[O-])cc2)CC1	ZINC000027526561	561866313	/nfs/dbraw/zinc/86/63/13/561866313.db2.gz	PAPWWRYYLPOWNO-HHHXNRCGSA-N	1	0	575.666	3.028	1	5		KGBFRO
COC(=O)C1=C(C)NC(=O)N(C(=O)NCCC[NH+]2CCN(c3cccc([N+](=O)[O-])c3)CC2)[C@@H]1c1ccc(F)c(F)c1	ZINC000027526836	561866440	/nfs/dbraw/zinc/86/64/40/561866440.db2.gz	SPQUMXVYBSRSIK-XMMPIXPASA-N	1	0	572.569	3.308	1	5		KGBFRO
COC(=O)C1=C(C)NC(=O)N(C(=O)NCCC[NH+]2CCN(c3cccc([N+](=O)[O-])c3)CC2)[C@H]1c1ccc(F)c(F)c1	ZINC000027526838	561866413	/nfs/dbraw/zinc/86/64/13/561866413.db2.gz	SPQUMXVYBSRSIK-DEOSSOPVSA-N	1	0	572.569	3.308	1	5		KGBFRO
CCC1=C(C(=O)NC)[C@@H](c2ccc([N+](=O)[O-])cc2)N(C(=O)NCCC[NH+]2CCC(C(=O)OC)(c3ccccc3)CC2)C(=O)N1	ZINC000027546849	561866882	/nfs/dbraw/zinc/86/68/82/561866882.db2.gz	QYNUTROASKYRGA-AREMUKBSSA-N	1	0	606.680	3.378	1	5		KGBFRO
CCC1=C(C(=O)NC)[C@H](c2ccc([N+](=O)[O-])cc2)N(C(=O)NCCC[NH+]2CCC(C(=O)OC)(c3ccccc3)CC2)C(=O)N1	ZINC000027546855	561866885	/nfs/dbraw/zinc/86/68/85/561866885.db2.gz	QYNUTROASKYRGA-SANMLTNESA-N	1	0	606.680	3.378	1	5		KGBFRO
CNC(=O)C1=C(C)NC(C)=C(C(=O)NCCC[NH+]2CCC(C(=O)OC)(c3ccccc3)CC2)[C@@H]1c1ccc([N+](=O)[O-])cc1	ZINC000027563662	561871553	/nfs/dbraw/zinc/87/15/53/561871553.db2.gz	CAAOWRJNPRFDJE-MUUNZHRXSA-N	1	0	589.693	3.289	1	5		KGBFRO
CNC(=O)C1=C(C)NC(C)=C(C(=O)NCCC[NH+]2CCC(C(=O)OC)(c3ccccc3)CC2)[C@H]1c1ccc([N+](=O)[O-])cc1	ZINC000027563665	561871515	/nfs/dbraw/zinc/87/15/15/561871515.db2.gz	CAAOWRJNPRFDJE-NDEPHWFRSA-N	1	0	589.693	3.289	1	5		KGBFRO
COCCOC(=O)C1(c2ccccc2)CC[NH+](CCCNC(=O)C2=C(C)NC(C)=C(C(N)=O)[C@@H]2c2ccc([N+](=O)[O-])cc2)CC1	ZINC000027564086	561871685	/nfs/dbraw/zinc/87/16/85/561871685.db2.gz	XRPJJJVZPOUKHY-LJAQVGFWSA-N	1	0	619.719	3.045	1	5		KGBFRO
COCCOC(=O)C1(c2ccccc2)CC[NH+](CCCNC(=O)C2=C(C)NC(C)=C(C(N)=O)[C@H]2c2ccc([N+](=O)[O-])cc2)CC1	ZINC000027564089	561871660	/nfs/dbraw/zinc/87/16/60/561871660.db2.gz	XRPJJJVZPOUKHY-GDLZYMKVSA-N	1	0	619.719	3.045	1	5		KGBFRO
CC(=O)C1(c2ccccc2)CC[NH+](CCCNC(=O)C2=C(C)NC(C)=C(C(N)=O)[C@@H]2c2ccc([N+](=O)[O-])cc2)CC1	ZINC000027564117	561871698	/nfs/dbraw/zinc/87/16/98/561871698.db2.gz	SNGBYOSTSPYKJF-NDEPHWFRSA-N	1	0	559.667	3.444	1	5		KGBFRO
CC(=O)C1(c2ccccc2)CC[NH+](CCCNC(=O)C2=C(C)NC(C)=C(C(N)=O)[C@H]2c2ccc([N+](=O)[O-])cc2)CC1	ZINC000027564119	561871620	/nfs/dbraw/zinc/87/16/20/561871620.db2.gz	SNGBYOSTSPYKJF-MUUNZHRXSA-N	1	0	559.667	3.444	1	5		KGBFRO
CCOC(=O)C1(c2ccccc2)CC[NH+](CCCNC(=O)C2=C(C)NC(C)=C(C(N)=O)[C@@H]2c2ccc([N+](=O)[O-])cc2)CC1	ZINC000027564267	561871834	/nfs/dbraw/zinc/87/18/34/561871834.db2.gz	VRDGFJSTQSDKOA-NDEPHWFRSA-N	1	0	589.693	3.418	1	5		KGBFRO
CCOC(=O)C1(c2ccccc2)CC[NH+](CCCNC(=O)C2=C(C)NC(C)=C(C(N)=O)[C@H]2c2ccc([N+](=O)[O-])cc2)CC1	ZINC000027564269	561871840	/nfs/dbraw/zinc/87/18/40/561871840.db2.gz	VRDGFJSTQSDKOA-MUUNZHRXSA-N	1	0	589.693	3.418	1	5		KGBFRO
[NH3+]C[C@@H]1O[C@H](n2c3cc(F)c(F)cc3c3c4c(c5c6cc(F)c(F)cc6[nH]c5c32)C(=O)NC4=O)[C@@H](O)[C@@H](O)C1(F)F	ZINC000028471963	561927125	/nfs/dbraw/zinc/92/71/25/561927125.db2.gz	AOMCGGJSCBYDCG-WODXVHBWSA-N	1	0	578.425	3.082	1	5		KGBFRO
C[N@@H+]1C[C@H](C(=O)N[C@@H](Cc2ccc([N+](=O)[O-])cc2)C(=O)N[C@@H](Cc2ccc(F)cc2)C(=O)N2CCC[C@@H](C(N)=O)C2)C=C2c3cccc4[nH]cc(c43)C[C@H]21	ZINC000028655504	561946690	/nfs/dbraw/zinc/94/66/90/561946690.db2.gz	SEGYWWXDIPIQNQ-MNVUCGFOSA-N	1	0	735.817	3.264	1	5		KGBFRO
C[N@@H+]1C[C@H](C(=O)N[C@@H](Cc2ccc([N+](=O)[O-])cc2)C(=O)N[C@@H](Cc2ccc(F)cc2)C(=O)N2CCC[C@H](C(N)=O)C2)C=C2c3cccc4[nH]cc(c43)C[C@H]21	ZINC000028655509	561946695	/nfs/dbraw/zinc/94/66/95/561946695.db2.gz	SEGYWWXDIPIQNQ-GCARIJOPSA-N	1	0	735.817	3.264	1	5		KGBFRO
CC(C)[C@H](NC(=O)[C@H](Cc1ccc([N+](=O)[O-])cc1)NC(=O)[C@@H]1C=C2c3cccc4[nH]cc(c43)C[C@H]2[N@@H+](C)C1)C(=O)N1c2ccccc2C[C@H]1C(N)=O	ZINC000028655516	561946679	/nfs/dbraw/zinc/94/66/79/561946679.db2.gz	OSBIAWPZBNFCQQ-ODNYIURZSA-N	1	0	703.800	3.257	1	5		KGBFRO
Cn1cc(NC(=O)c2cc(NC(=O)Cn3c4ccccc4c(=O)c4ccccc43)cn2C)cc1C(=O)NCCC[NH+](C)C	ZINC000028711779	561952371	/nfs/dbraw/zinc/95/23/71/561952371.db2.gz	ZOABIYRWTRIRLR-UHFFFAOYSA-N	1	0	581.677	3.404	1	5		KGBFRO
Cn1cc(NC(=O)c2cc(NC(=O)CCCN3C(=O)c4cccc5cc([N+](=O)[O-])cc(c54)C3=O)cn2C)cc1C(=O)NCCC[NH+](C)C	ZINC000028711787	561952458	/nfs/dbraw/zinc/95/24/58/561952458.db2.gz	VBCOGCOGEALCMP-UHFFFAOYSA-N	1	0	656.700	3.374	1	5		KGBFRO
O=[N+]([O-])c1cc2c3nc(CN4CCOCC4)nc(N4CCN(CCc5ccc(F)c(F)c5)CC4)c3[nH]c2c([N+](=O)[O-])c1	ZINC000028763107	561958601	/nfs/dbraw/zinc/95/86/01/561958601.db2.gz	NOYHLVPSJIKFBF-UHFFFAOYSA-N	1	0	582.568	3.403	1	5		KGBFRO
O=C1NCc2c1c1c3cc(/C=C/CNC4=[NH+]CCN4)ccc3n3c1c1c2c2ccccc2n1C[C@@H](CO)C3	ZINC000028819605	561965587	/nfs/dbraw/zinc/96/55/87/561965587.db2.gz	BSPVHZJTYJERGD-OAJJDEHYSA-N	1	0	504.594	3.330	1	5		KGBFRO
O=C1NCc2c1c1c3cc(/C=C/CNC4=[NH+]CCN4)ccc3n3c1c1c2c2ccccc2n1C[C@H](CO)C3	ZINC000028819607	561965614	/nfs/dbraw/zinc/96/56/14/561965614.db2.gz	BSPVHZJTYJERGD-WHLIDYPQSA-N	1	0	504.594	3.330	1	5		KGBFRO
O=C(CC[NH+]1CCN(c2ccc([N+](=O)[O-])cc2)CC1)NCc1nc2ccccc2c(=O)n1-c1ccccc1	ZINC000029123307	561996686	/nfs/dbraw/zinc/99/66/86/561996686.db2.gz	DQXBPSXFEGCRON-UHFFFAOYSA-N	1	0	512.570	3.122	1	5		KGBFRO
O=C(CC[NH+]1CCN(c2ccc([N+](=O)[O-])cc2)CC1)NCc1nc2ccccc2c(=O)n1-c1ccc(F)cc1	ZINC000029123745	561996976	/nfs/dbraw/zinc/99/69/76/561996976.db2.gz	GJPZIFXARVZLML-UHFFFAOYSA-N	1	0	530.560	3.262	1	5		KGBFRO
O=C(/C=C/c1ccc([N+](=O)[O-])cc1)N[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CC[N@H+]3CC2CC2)[C@H]1O5	ZINC000029413339	562022276	/nfs/dbraw/zinc/02/22/76/562022276.db2.gz	XSKHBVUTYWENGE-ZVQIVUKFSA-N	1	0	517.582	3.063	1	5		KGBFRO
COc1ccc2c3c1O[C@@]1(C)C(=O)CC[C@@]4(NC(=O)/C=C/c5ccc([N+](=O)[O-])cc5)[C@@H](C2)[N@H+](C)CC[C@]314	ZINC000036311371	562055183	/nfs/dbraw/zinc/05/51/83/562055183.db2.gz	NCKYLAKJHDNXGI-IXKJBNIFSA-N	1	0	503.555	3.184	1	5		KGBFRO
[NH3+]C[C@@H]1O[C@H](n2c3cc(F)c(F)cc3c3c4c(c5c6cc(F)c(F)cc6[nH]c5c32)C(=O)NC4=O)[C@H](O)[C@H](O)C1(F)F	ZINC000038363280	562071234	/nfs/dbraw/zinc/07/12/34/562071234.db2.gz	AOMCGGJSCBYDCG-CEGZUZSGSA-N	1	0	578.425	3.082	1	5		KGBFRO
[NH3+]C[C@@H]1O[C@H](n2c3cc(F)c(F)cc3c3c4c(c5c6cc(F)c(F)cc6[nH]c5c32)C(=O)NC4=O)[C@@H](O)[C@H](O)C1(F)F	ZINC000038363283	562071237	/nfs/dbraw/zinc/07/12/37/562071237.db2.gz	AOMCGGJSCBYDCG-UKQAABKFSA-N	1	0	578.425	3.082	1	5		KGBFRO
CCC[N+]12CC[N+](Cc3ccc4c(c3)C(=O)c3ccc(C5=C(C(=O)[O-])N6C(=O)[C@H]([C@@H](C)O)[C@H]6[C@H]5C)cc3-4)(CC1)CC2	ZINC000043845648	562650964	/nfs/dbraw/zinc/65/09/64/562650964.db2.gz	KUPMUQHBGUEIHO-VKTGKGAWSA-O	1	0	557.691	3.122	1	5		KGBFRO
O=C(/C=C/c1ccccc1[N+](=O)[O-])N[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CC[N@H+]3CC2CC2)[C@H]1O5	ZINC000044306823	562653837	/nfs/dbraw/zinc/65/38/37/562653837.db2.gz	YFRQNHKADBUSLI-YEEFEOCISA-N	1	0	517.582	3.063	1	5		KGBFRO
CSc1c2sc(C3=C(C(=O)[O-])N4C(=O)[C@H]([C@@H](C)O)[C@H]4[C@H]3C)c[n+]2cn1Cc1cccc(C[N+]2(C)CCCC2)c1	ZINC000044351570	562654722	/nfs/dbraw/zinc/65/47/22/562654722.db2.gz	FHHXTKRERGIVNB-ZERDBPEESA-O	1	0	568.765	3.452	1	5		KGBFRO
O=C(/C=C/c1cccc([N+](=O)[O-])c1)N[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CC[N@H+]3CC2CC2)[C@H]1O5	ZINC000044359059	562655443	/nfs/dbraw/zinc/65/54/43/562655443.db2.gz	JVTNCAMTSNWREU-OKDLIUTPSA-N	1	0	517.582	3.063	1	5		KGBFRO
COc1ccc2nccc([C@@H](O)C[NH+]3CCC(NC(=O)/C=C/c4cc([N+](=O)[O-])ccc4OC)CC3)c2c1	ZINC000045190384	562658482	/nfs/dbraw/zinc/65/84/82/562658482.db2.gz	NZFRRFUHQUZYIO-LXIRTRCRSA-N	1	0	506.559	3.488	1	5		KGBFRO
COc1ccccc1N1CC[NH+](CCCCNC(=O)CCCc2cn(-c3ccc([N+](=O)[O-])cc3)nn2)CC1	ZINC000045300195	562660454	/nfs/dbraw/zinc/66/04/54/562660454.db2.gz	GZZSYWLOQJSSSZ-UHFFFAOYSA-N	1	0	521.622	3.225	1	5		KGBFRO
O=C(Nc1ccc(Cn2ncc(N3CCC[NH2+]CC3)c(Cl)c2=O)cc1)Nc1ccc(F)cc1[N+](=O)[O-]	ZINC000045339060	562661554	/nfs/dbraw/zinc/66/15/54/562661554.db2.gz	CIHJYHRNTPPLEA-UHFFFAOYSA-N	1	0	515.933	3.436	1	5		KGBFRO
COc1cc(N)c(Cl)cc1C(=O)OCC[NH+]1CCC(CNC(=O)Cc2ccc([N+](=O)[O-])cc2)CC1	ZINC000045497027	562662700	/nfs/dbraw/zinc/66/27/00/562662700.db2.gz	FMIOJDQZOQJTGP-UHFFFAOYSA-N	1	0	504.971	3.067	1	5		KGBFRO
CC(=O)N[C@@H](CCCC[N+](C)(C)C)C(=O)N[C@@H](Cc1c2ccccc2[nH]c1Sc1ccccc1[N+](=O)[O-])C(N)=O	ZINC000071331528	562719299	/nfs/dbraw/zinc/71/92/99/562719299.db2.gz	FNDFSGXIETVDQJ-GOTSBHOMSA-O	1	0	569.708	3.121	1	5		KGBFRO
C[N+](C)(C)CCCC[C@@H]1NC(=O)N([C@@H](Cc2c3ccccc3[nH]c2Sc2ccccc2[N+](=O)[O-])C(N)=O)C1=O	ZINC000071340369	562719713	/nfs/dbraw/zinc/71/97/13/562719713.db2.gz	AWJVHMYCECJBAA-UNMCSNQZSA-O	1	0	553.665	3.421	1	5		KGBFRO
CN(C)S(=O)(=O)Nc1ccc2ccc3ncc(-c4cnn(C[C@H](F)C[NH+]5CCCC5)c4)cc3c(=O)c2c1	ZINC000072110939	562721869	/nfs/dbraw/zinc/72/18/69/562721869.db2.gz	OHBTXJRSBKFXCX-OAQYLSRUSA-N	1	0	524.622	3.264	1	5		KGBFRO
CN(C)S(=O)(=O)Nc1ccc2ccc3ncc(-c4cnn(C[C@@H](F)C[NH+]5CCCC5)c4)cc3c(=O)c2c1	ZINC000072110940	562721888	/nfs/dbraw/zinc/72/18/88/562721888.db2.gz	OHBTXJRSBKFXCX-NRFANRHFSA-N	1	0	524.622	3.264	1	5		KGBFRO
CC[NH+]1CCC(n2cc(-c3cnc4ccc5ccc(NS(=O)(=O)N(C)C)cc5c(=O)c4c3)cn2)CC1	ZINC000072110941	562721884	/nfs/dbraw/zinc/72/18/84/562721884.db2.gz	FCVDFZKBPJWGKX-UHFFFAOYSA-N	1	0	506.632	3.487	1	5		KGBFRO
C[N+](C)(CCCCNC(=O)CCc1ccc(OCc2ccccc2)cc1)CCNC(=O)c1nc(Cl)c(N)nc1N	ZINC000073199107	562735952	/nfs/dbraw/zinc/73/59/52/562735952.db2.gz	XGOUZGQCYKYDRB-UHFFFAOYSA-O	1	0	569.130	3.209	1	5		KGBFRO
COc1c(I)ccc(C(=O)NCCCC[N@@H+]2CCc3ccc([N+](=O)[O-])cc3C2)c1O	ZINC000082155763	562740594	/nfs/dbraw/zinc/74/05/94/562740594.db2.gz	UGZUMEIUUYGBKW-UHFFFAOYSA-N	1	0	525.343	3.482	1	5		KGBFRO
O=C1c2cc([N+](=O)[O-])cc3cc([N+](=O)[O-])cc(c32)C(=O)N1CCCNCC[NH2+]CCCN1C(=O)c2cc([N+](=O)[O-])cc3cc([N+](=O)[O-])cc(c32)C1=O	ZINC000082174869	562741584	/nfs/dbraw/zinc/74/15/84/562741584.db2.gz	FJWNCPZQQCGFRD-UHFFFAOYSA-N	1	0	714.604	3.477	1	5		KGBFRO
C[NH+](CCN1C(=O)c2cc([N+](=O)[O-])cc3cc([N+](=O)[O-])cc(c32)C1=O)CCN1C(=O)c2cc([N+](=O)[O-])cc3cc([N+](=O)[O-])cc(c32)C1=O	ZINC000082185012	562742215	/nfs/dbraw/zinc/74/22/15/562742215.db2.gz	KZQUWCFQFIZGKN-UHFFFAOYSA-N	1	0	657.508	3.450	1	5		KGBFRO
CC[C@H]1OC(=O)[C@H](C)[C@@H](OC(=O)c2ccc([N+](=O)[O-])cc2)[C@H](C)[C@@H](O[C@H]2O[C@H](C)C[C@H]([NH+](C)C)[C@H]2O)[C@@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O	ZINC000095541625	562756225	/nfs/dbraw/zinc/75/62/25/562756225.db2.gz	IKZMXVGFJSOCIJ-ZVEYCYOCSA-N	1	0	738.872	3.287	1	5		KGBFRO
CC[C@H]1OC(=O)[C@H](C)[C@@H](OC(=O)c2ccc([N+](=O)[O-])cc2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H]([NH+](C)C)[C@H]2O)[C@@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O	ZINC000095541626	562756238	/nfs/dbraw/zinc/75/62/38/562756238.db2.gz	IKZMXVGFJSOCIJ-OOYWKCBTSA-N	1	0	738.872	3.287	1	5		KGBFRO
CC[C@H]1OC(=O)[C@H](C)[C@@H](OC(=O)c2ccc([N+](=O)[O-])cc2)[C@H](C)[C@@H](O[C@H]2O[C@H](C)C[C@H]([NH+](C)C)[C@@H]2O)[C@@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O	ZINC000095541627	562756235	/nfs/dbraw/zinc/75/62/35/562756235.db2.gz	IKZMXVGFJSOCIJ-VWBJTRRSSA-N	1	0	738.872	3.287	1	5		KGBFRO
CC[C@H]1OC(=O)[C@H](C)[C@@H](OC(=O)c2ccc([N+](=O)[O-])cc2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H]([NH+](C)C)[C@@H]2O)[C@@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O	ZINC000095541628	562756227	/nfs/dbraw/zinc/75/62/27/562756227.db2.gz	IKZMXVGFJSOCIJ-FOMBHGHQSA-N	1	0	738.872	3.287	1	5		KGBFRO
CC[C@H]1OC(=O)[C@H](C)[C@@H](OC(=O)Cc2ccc([N+](=O)[O-])cc2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H]([NH+](C)C)[C@H]2O)[C@@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O	ZINC000095542299	562756641	/nfs/dbraw/zinc/75/66/41/562756641.db2.gz	YJLQKHOMIJDGBW-ZQPZHLPNSA-N	1	0	752.899	3.216	1	5		KGBFRO
CC[C@H]1OC(=O)[C@H](C)[C@@H](OC(=O)Cc2cccc([N+](=O)[O-])c2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H]([NH+](C)C)[C@H]2O)[C@@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O	ZINC000095613286	562786210	/nfs/dbraw/zinc/78/62/10/562786210.db2.gz	VPIJZXGIUYPIGE-ZQPZHLPNSA-N	1	0	752.899	3.216	1	5		KGBFRO
CC[C@H]1OC(=O)[C@H](C)[C@@H](OC(=O)Cc2ccccc2[N+](=O)[O-])[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H]([NH+](C)C)[C@H]2O)[C@@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O	ZINC000095613568	562786378	/nfs/dbraw/zinc/78/63/78/562786378.db2.gz	YYHSPYPOWRVJTR-ZQPZHLPNSA-N	1	0	752.899	3.216	1	5		KGBFRO
Cc1nc(-c2ccc([N+](=O)[O-])cn2)nc(NC[C@H](NC(=O)CCCN2CC[NH2+]CC2)c2ccccc2)c1Cl	ZINC000096271227	562793716	/nfs/dbraw/zinc/79/37/16/562793716.db2.gz	GANWDTIDWJRKEZ-QFIPXVFZSA-N	1	0	539.040	3.363	1	5		KGBFRO
COC(=O)C1=C(C)NC(C)=C(C(=O)NCCC[NH+]2CCN(c3ccccc3OC)CC2)[C@@H]1c1cccc([N+](=O)[O-])c1	ZINC000096903493	562797944	/nfs/dbraw/zinc/79/79/44/562797944.db2.gz	QWEDYSHJZDVMLN-NDEPHWFRSA-N	1	0	563.655	3.340	1	5		KGBFRO
Cc1cccc2cc3cccc(C(=O)NCCC[N@@H+](C)CCCNc4n[n+]([O-])c5ccccc5[n+]4[O-])c3nc12	ZINC000101321347	562810306	/nfs/dbraw/zinc/81/03/06/562810306.db2.gz	PQWKHZISVDBPMM-UHFFFAOYSA-N	1	0	525.613	3.065	1	5		KGBFRO
O=c1c2ccccc2n2nnc3ccc(NCCCNCC[NH2+]CCCNc4ccc5nnn6c5c4c(=O)c4ccccc46)c1c32	ZINC000102956311	562813693	/nfs/dbraw/zinc/81/36/93/562813693.db2.gz	WQPZZHLSIKCAAT-UHFFFAOYSA-N	1	0	612.698	3.464	1	5		KGBFRO
CSCC[C@H]([NH2+]Cc1ccc([N+](=O)[O-])cc1)C(=O)N1CCC[C@H]1C(=O)Nc1ccc([N+](=O)[O-])cc1	ZINC000103239024	562819301	/nfs/dbraw/zinc/81/93/01/562819301.db2.gz	WOWUGMOTDUXJST-SFTDATJTSA-N	1	0	501.565	3.344	1	5		KGBFRO
COC(=O)C1(c2ccccc2)CC[NH+](CCCNC(=O)C2=C(C)NC(C)=C(C(=O)OCCO)[C@H]2c2ccc([N+](=O)[O-])cc2)CC1	ZINC000103287565	562823914	/nfs/dbraw/zinc/82/39/14/562823914.db2.gz	CDNYTLWZUIHITF-LJAQVGFWSA-N	1	0	620.703	3.078	1	5		KGBFRO
COC(=O)C1(c2ccccc2)CC[NH+](CCCNC(=O)C2=C(C)NC(C)=C(C(=O)OCCO)[C@@H]2c2ccc([N+](=O)[O-])cc2)CC1	ZINC000103287567	562823894	/nfs/dbraw/zinc/82/38/94/562823894.db2.gz	CDNYTLWZUIHITF-GDLZYMKVSA-N	1	0	620.703	3.078	1	5		KGBFRO
COC(=O)C1=C(C)NC(C)=C(C(=O)NCCC[NH+]2CCN(c3ccccc3OC)CC2)[C@H]1c1cccc([N+](=O)[O-])c1	ZINC000136930217	562831320	/nfs/dbraw/zinc/83/13/20/562831320.db2.gz	QWEDYSHJZDVMLN-MUUNZHRXSA-N	1	0	563.655	3.340	1	5		KGBFRO
CC[C@H]1OC(=O)[C@H](C)[C@@H](OC(=O)Cc2cccc([N+](=O)[O-])c2)[C@H](C)[C@@H](O[C@H]2O[C@H](C)C[C@H]([NH+](C)C)[C@H]2O)[C@@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O	ZINC000169363740	562864358	/nfs/dbraw/zinc/86/43/58/562864358.db2.gz	VPIJZXGIUYPIGE-LCPXYTFRSA-N	1	0	752.899	3.216	1	5		KGBFRO
CC[C@H]1OC(=O)[C@H](C)[C@@H](OC(=O)Cc2ccccc2[N+](=O)[O-])[C@H](C)[C@@H](O[C@H]2O[C@H](C)C[C@H]([NH+](C)C)[C@H]2O)[C@@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O	ZINC000169364536	562864394	/nfs/dbraw/zinc/86/43/94/562864394.db2.gz	YYHSPYPOWRVJTR-LCPXYTFRSA-N	1	0	752.899	3.216	1	5		KGBFRO
COC(=O)C(=C/c1cc(OC)c(O)c(OC)c1)/C(=C\c1cc(OC)c(O)c(OC)c1)C(=O)OCC[N+](C)(C)C	ZINC000238788214	717163418	/nfs/dbraw/zinc/16/34/18/717163418.db2.gz	AMZHICOLVKCRHX-UHFFFAOYSA-O	1	0	546.593	3.022	1	5		KGBFRO
Cc1ncc([N+](=O)[O-])n1CCOC(=O)c1cc(NC(=O)[C@H](CCCC[NH3+])NC(=O)OCc2ccccc2)ccc1O	ZINC000299860639	562892978	/nfs/dbraw/zinc/89/29/78/562892978.db2.gz	JMIDZSSLCUDPQU-QFIPXVFZSA-N	1	0	568.587	3.025	1	5		KGBFRO
O=C(N[C@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CC[N@H+]3CC2CC2)[C@H]1O5)c1cc2ccc([N+](=O)[O-])cc2cn1	ZINC000299870065	562895426	/nfs/dbraw/zinc/89/54/26/562895426.db2.gz	VUELFNPAXFTJBB-YSAQZOOCSA-N	1	0	542.592	3.211	1	5		KGBFRO
O=C(N[C@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CC[N@H+]3CC2CC2)[C@H]1O5)c1cc2cc([N+](=O)[O-])ccc2cn1	ZINC000299870973	562895600	/nfs/dbraw/zinc/89/56/00/562895600.db2.gz	XIIVDDDMNYXPRO-YSAQZOOCSA-N	1	0	542.592	3.211	1	5		KGBFRO
CC(C)Cc1ccc([C@H](C)C(=O)N2CCN([N+](O)=NOc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])CC2)cc1	ZINC000377795115	562895922	/nfs/dbraw/zinc/89/59/22/562895922.db2.gz	MLKSZHCSAJDRAN-KRWDZBQOSA-N	1	0	501.520	3.142	1	5		KGBFRO
CC(C)Cc1ccc([C@@H](C)C(=O)N2CCN([N+](O)=NOc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])CC2)cc1	ZINC000377795116	562895946	/nfs/dbraw/zinc/89/59/46/562895946.db2.gz	MLKSZHCSAJDRAN-QGZVFWFLSA-N	1	0	501.520	3.142	1	5		KGBFRO
C[C@@H](C(=O)N1CCN([N+](O)=NOc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])CC1)c1cccc(C(=O)c2ccccc2)c1	ZINC000377803824	562895965	/nfs/dbraw/zinc/89/59/65/562895965.db2.gz	DOZMVGBXYGUZMS-GOSISDBHSA-N	1	0	549.520	3.174	1	5		KGBFRO
C[C@H](C(=O)N1CCN([N+](O)=NOc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])CC1)c1cccc(C(=O)c2ccccc2)c1	ZINC000377803825	562895986	/nfs/dbraw/zinc/89/59/86/562895986.db2.gz	DOZMVGBXYGUZMS-SFHVURJKSA-N	1	0	549.520	3.174	1	5		KGBFRO
COc1ccc2cc([C@H](C)C(=O)N3CCN([N+](O)=NOc4ccc([N+](=O)[O-])cc4[N+](=O)[O-])CC3)ccc2c1	ZINC000377803828	562895967	/nfs/dbraw/zinc/89/59/67/562895967.db2.gz	ZYKYRVVCSKMXQP-INIZCTEOSA-N	1	0	525.498	3.105	1	5		KGBFRO
COc1ccc2cc([C@@H](C)C(=O)N3CCN([N+](O)=NOc4ccc([N+](=O)[O-])cc4[N+](=O)[O-])CC3)ccc2c1	ZINC000377803829	562895964	/nfs/dbraw/zinc/89/59/64/562895964.db2.gz	ZYKYRVVCSKMXQP-MRXNPFEDSA-N	1	0	525.498	3.105	1	5		KGBFRO
Cc1c(CNC(=O)c2ccc([N+](=O)[O-])cc2)c2[n+](c(C)c1CNC(=O)c1ccc([N+](=O)[O-])cc1)CCC2	ZINC000473104943	562898170	/nfs/dbraw/zinc/89/81/70/562898170.db2.gz	QKPRSYRLGAJFME-UHFFFAOYSA-O	1	0	504.523	3.214	1	5		KGBFRO
O=[N+]([O-])c1ccc(-c2nnc(C3CC[NH+](C[C@](O)(Cn4cncn4)c4ccc(F)cc4F)CC3)o2)cc1	ZINC000653751829	562910737	/nfs/dbraw/zinc/91/07/37/562910737.db2.gz	ZMVDPZQTGAPNGP-DEOSSOPVSA-N	1	0	511.489	3.282	1	5		KGBFRO
O=[N+]([O-])c1ccc(-c2nnc(C3CC[NH+](C[C@@](O)(Cn4cncn4)c4ccc(F)cc4F)CC3)o2)cc1	ZINC000653751834	562910723	/nfs/dbraw/zinc/91/07/23/562910723.db2.gz	ZMVDPZQTGAPNGP-XMMPIXPASA-N	1	0	511.489	3.282	1	5		KGBFRO
O=C(NCc1ccc2c(c1)OCO2)[C@]12C[N@H+](Cc3ccccc3)C[C@@H]1C(c1cccc([N+](=O)[O-])c1)=NO2	ZINC000013478401	561714812	/nfs/dbraw/zinc/71/48/12/561714812.db2.gz	YIOGSGKJDQQJDL-AMGIVPHBSA-N	1	0	500.511	3.245	3	5		KGBFRO
NC(=O)C[C@@H](NC(=O)Cc1ccc(Br)cc1)c1ccc(NCC[NH+]2CCCC2)c([N+](=O)[O-])c1	ZINC000015935116	561753248	/nfs/dbraw/zinc/75/32/48/561753248.db2.gz	RHOYOIPAPDXKIJ-HXUWFJFHSA-N	1	0	518.412	3.140	3	5		KGBFRO
NC(=O)C[C@H](NC(=O)Cc1ccc(Br)cc1)c1ccc(NCC[NH+]2CCCC2)c([N+](=O)[O-])c1	ZINC000015935117	561753241	/nfs/dbraw/zinc/75/32/41/561753241.db2.gz	RHOYOIPAPDXKIJ-FQEVSTJZSA-N	1	0	518.412	3.140	3	5		KGBFRO
O=C(NCc1ccc2c(c1)OCO2)[C@@]12C[N@H+](Cc3ccccc3)C[C@@H]1C(c1cccc([N+](=O)[O-])c1)=NO2	ZINC000059796512	562702345	/nfs/dbraw/zinc/70/23/45/562702345.db2.gz	YIOGSGKJDQQJDL-AJTFRIOCSA-N	1	0	500.511	3.245	3	5		KGBFRO
O=C(NCc1ccc2c(c1)OCO2)[C@@]12C[N@H+](Cc3ccccc3)C[C@H]1C(c1cccc([N+](=O)[O-])c1)=NO2	ZINC000059796513	562702373	/nfs/dbraw/zinc/70/23/73/562702373.db2.gz	YIOGSGKJDQQJDL-WXVAWEFUSA-N	1	0	500.511	3.245	3	5		KGBFRO
O=C(NCc1ccc2c(c1)OCO2)[C@]12C[N@H+](Cc3ccccc3)C[C@H]1C(c1cccc([N+](=O)[O-])c1)=NO2	ZINC000103765509	562825056	/nfs/dbraw/zinc/82/50/56/562825056.db2.gz	YIOGSGKJDQQJDL-CUNXSJBXSA-N	1	0	500.511	3.245	3	5		KGBFRO