smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
COc1ccccc1N1CC[NH+](CC(=O)NCCc2ccc(S(N)(=O)=O)cc2)CC1	ZINC000058448393	524554706	/nfs/dbraw/zinc/55/47/06/524554706.db2.gz	IPVVXSJYXHSENH-UHFFFAOYSA-N	1	2	432.546	1.664	50	30		IDEALO
Cc1ncc(C(=O)C2=C(O)C(=O)N(CCC[NH+]3CCOCC3)[C@H]2c2cccnc2)c(C)n1	ZINC000013691862	527222607	/nfs/dbraw/zinc/22/26/07/527222607.db2.gz	WAVCCDNMFHJCMJ-FQEVSTJZSA-N	1	2	437.500	1.789	50	30		IDEALO
Cc1n[nH]c(C)c1C(=O)C1=C(O)C(=O)N(CCC[NH+]2CCOCC2)[C@@H]1c1ccncc1	ZINC000102739567	557380599	/nfs/dbraw/zinc/38/05/99/557380599.db2.gz	PMHMPCSBFRDXHR-LFVOPCPISA-N	1	2	425.489	1.566	50	30		IDEALO
C=CCn1c(SCC(=O)N2CC[NH+](C)CC2)nnc1[C@@H](C)NC(=O)c1ccccc1	ZINC000019991378	568855533	/nfs/dbraw/zinc/85/55/33/568855533.db2.gz	ADFJZZSGTPVARV-MRXNPFEDSA-N	1	2	428.562	1.821	50	30		IDEALO
Cc1c(I)cnc(N2CC[NH+](CC(=O)N3CCCC3)CC2)c1C#N	ZINC000225537012	569403760	/nfs/dbraw/zinc/40/37/60/569403760.db2.gz	AHQFVYVZVPNWBG-UHFFFAOYSA-N	1	2	439.301	1.611	50	30		IDEALO
C=C(C)Cn1c(N2CC[NH+](Cc3ccccc3Cl)CC2)nc2c1c(=O)[nH]c(=O)n2C	ZINC000056952562	518639232	/nfs/dbraw/zinc/63/92/32/518639232.db2.gz	QBRULBXTTRPDPA-UHFFFAOYSA-N	1	2	428.924	1.975	50	30		IDEALO
N#Cc1ccc(C[NH+]2CCN(C(=O)CN3C(=O)N[C@]4(CCc5ccccc54)C3=O)CC2)cc1	ZINC000012868857	526614257	/nfs/dbraw/zinc/61/42/57/526614257.db2.gz	SRPYUVGJNZLLAB-VWLOTQADSA-N	1	2	443.507	1.596	50	30		IDEALO
Cc1n[nH]c(C)c1C(=O)C1=C(O)C(=O)N(CCC[NH+]2CCOCC2)[C@@H]1c1ccncc1	ZINC000013722557	556717318	/nfs/dbraw/zinc/71/73/18/556717318.db2.gz	VHPPHDHSZWOZGV-LJQANCHMSA-N	1	2	425.489	1.722	50	30		IDEALO
COc1ccc(-c2nc(C#N)c(NCCC[NH+]3CCOCC3)o2)cc1S(=O)(=O)N(C)C	ZINC000013728662	556719899	/nfs/dbraw/zinc/71/98/99/556719899.db2.gz	LVTFMFXXHIXOJE-UHFFFAOYSA-N	1	2	449.533	1.606	50	30		IDEALO
Cc1ncc(C(=O)C2=C(O)C(=O)N(CCC[NH+]3CCOCC3)[C@H]2c2ccco2)c(C)n1	ZINC000013733097	556721310	/nfs/dbraw/zinc/72/13/10/556721310.db2.gz	VHSBEQFMRRVOFX-IBGZPJMESA-N	1	2	426.473	1.987	50	30		IDEALO
Cc1ncc(C(=O)C2=C(O)C(=O)N(CCC[NH+]3CCOCC3)[C@H]2c2cccnc2)c(C)n1	ZINC000102739181	557380278	/nfs/dbraw/zinc/38/02/78/557380278.db2.gz	PHSFAVIHQGYIGZ-NHFXJNLRSA-N	1	2	437.500	1.632	50	30		IDEALO
CC[NH+]1CCN(C2=C(NS(=O)(=O)c3ccccc3)C(=O)c3ccccc3C2=O)CC1	ZINC000009310196	562969168	/nfs/dbraw/zinc/96/91/68/562969168.db2.gz	WZIHMBBGNGTRFX-UHFFFAOYSA-N	1	2	425.510	1.893	50	30		IDEALO
C#CCNS(=O)(=O)c1ccc(C(=O)N2CC[NH+](Cc3ccc(OC)cc3)CC2)cc1	ZINC000026075148	568862702	/nfs/dbraw/zinc/86/27/02/568862702.db2.gz	KZFOLTUSRKPUDX-UHFFFAOYSA-N	1	2	427.526	1.565	50	30		IDEALO
N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)c2cccc(Cn3cc[nH+]c3)c2)CC1	ZINC000040115115	569489184	/nfs/dbraw/zinc/48/91/84/569489184.db2.gz	ZIHLLWVPGRHTFY-UHFFFAOYSA-N	1	2	435.509	1.950	50	30		IDEALO
C=CCOC(=O)c1sc2[nH]c(C[N@@H+](CCOC)C[C@H](O)COCC)nc(=O)c2c1C	ZINC000036206774	518982103	/nfs/dbraw/zinc/98/21/03/518982103.db2.gz	AAUDGXQLSRDGKG-AWEZNQCLSA-N	1	2	439.534	1.482	50	30		IDEALO
C=CCOC(=O)c1sc2[nH]c(C[N@H+](CCOC)C[C@H](O)COCC)nc(=O)c2c1C	ZINC000036206774	518982113	/nfs/dbraw/zinc/98/21/13/518982113.db2.gz	AAUDGXQLSRDGKG-AWEZNQCLSA-N	1	2	439.534	1.482	50	30		IDEALO
C=CCn1c(N2CC[NH+](Cc3c(F)cccc3Cl)CC2)nc2c1c(=O)[nH]c(=O)n2C	ZINC000056952542	519195959	/nfs/dbraw/zinc/19/59/59/519195959.db2.gz	IOTGUWSQDRYTMJ-UHFFFAOYSA-N	1	2	432.887	1.724	50	30		IDEALO
CCN(CC)S(=O)(=O)c1ccc(-c2nc(C#N)c(NCC[NH+]3CCOCC3)o2)cc1	ZINC000012421049	520787184	/nfs/dbraw/zinc/78/71/84/520787184.db2.gz	DXEZODXGWHDJJY-UHFFFAOYSA-N	1	2	433.534	1.988	50	30		IDEALO
C[N@@H+]1CCc2c(C#N)c(SCC(=O)NCc3ccco3)nc(N3CCOCC3)c2C1	ZINC000020650268	523994436	/nfs/dbraw/zinc/99/44/36/523994436.db2.gz	JRZVRSGEHIVCAH-UHFFFAOYSA-N	1	2	427.530	1.779	50	30		IDEALO
C[N@H+]1CCc2c(C#N)c(SCC(=O)NCc3ccco3)nc(N3CCOCC3)c2C1	ZINC000020650268	523994441	/nfs/dbraw/zinc/99/44/41/523994441.db2.gz	JRZVRSGEHIVCAH-UHFFFAOYSA-N	1	2	427.530	1.779	50	30		IDEALO
Cc1sc2nc(CN3CC[NH+](CC(=O)NC4(C#N)CCCC4)CC3)[nH]c(=O)c2c1C	ZINC000022247490	526891570	/nfs/dbraw/zinc/89/15/70/526891570.db2.gz	ASXBGXINCYCZMN-UHFFFAOYSA-N	1	2	428.562	1.672	50	30		IDEALO
C=CCNC(=O)N1CCO[C@H](CN(CC[NH+]2CCOCC2)C(=O)c2cccc(OC)c2)C1	ZINC000034692267	555805031	/nfs/dbraw/zinc/80/50/31/555805031.db2.gz	SINZNSIGMZKTIN-OAQYLSRUSA-N	1	2	446.548	1.066	50	30		IDEALO
CN(CC(=O)ONC(=[NH2+])c1cccnc1)S(=O)(=O)c1ccc(Br)cc1	ZINC000010537333	556336244	/nfs/dbraw/zinc/33/62/44/556336244.db2.gz	WKNARKFTVRNNQY-UHFFFAOYSA-N	1	2	427.280	1.328	50	30		IDEALO
Cc1ccc(S(=O)(=O)NC2=C(N3CC[NH+](C)CC3)C(=O)c3ccccc3C2=O)cc1	ZINC000019995106	556957221	/nfs/dbraw/zinc/95/72/21/556957221.db2.gz	CNLXPYDHFMHEJN-UHFFFAOYSA-N	1	2	425.510	1.812	50	30		IDEALO
Cc1ncc(C(=O)C2=C(O)C(=O)N(CCC[NH+]3CCOCC3)[C@H]2c2ccco2)c(C)n1	ZINC000102736914	557369705	/nfs/dbraw/zinc/36/97/05/557369705.db2.gz	DHFNUUOXKPTKMR-WOOAAIBNSA-N	1	2	426.473	1.830	50	30		IDEALO
Cc1n[nH]c(C)c1C(=O)C1=C(O)C(=O)N(CCC[NH+]2CCOCC2)[C@H]1c1ccccn1	ZINC000102739643	557380528	/nfs/dbraw/zinc/38/05/28/557380528.db2.gz	WZOZDLNFHXZSTM-WOOAAIBNSA-N	1	2	425.489	1.566	50	30		IDEALO
Cc1nn(C)c(C)c1C(=O)C1=C(O)C(=O)N(CCC[NH+]2CCOCC2)[C@H]1c1cccnc1	ZINC000102752087	557383171	/nfs/dbraw/zinc/38/31/71/557383171.db2.gz	QSDZZFZZKMVZKL-NHFXJNLRSA-N	1	2	439.516	1.576	50	30		IDEALO
CO[C@@H]1O[C@@H]2CO[C@@H](c3ccccc3)O[C@@H]2[C@@H](OS(C)(=O)=O)[C@@H]1[NH2+]Cc1ccccc1	ZINC000025692707	568842585	/nfs/dbraw/zinc/84/25/85/568842585.db2.gz	PWNMKXZTEXGGMG-HZQJRTDASA-N	1	2	449.525	1.975	50	30		IDEALO
C=CCn1c(SCC(=O)N2CC[NH+](C)CC2)nnc1[C@H](C)NC(=O)c1ccccc1	ZINC000019991382	568855515	/nfs/dbraw/zinc/85/55/15/568855515.db2.gz	ADFJZZSGTPVARV-INIZCTEOSA-N	1	2	428.562	1.821	50	30		IDEALO
N#Cc1nc(-c2ccc(S(=O)(=O)N3CCCC3)cc2)oc1NCC[NH+]1CCOCC1	ZINC000036627730	569126320	/nfs/dbraw/zinc/12/63/20/569126320.db2.gz	NDTSFGDWSVPPGQ-UHFFFAOYSA-N	1	2	431.518	1.742	50	30		IDEALO
C[C@]12CC[C@H]3[C@@H](CC[C@]4(O)C[C@H](O)CC[C@]34/C=[NH+]/CCO)[C@@]1(O)CC[C@@H]2C1=CC(=O)OC1	ZINC000253530404	569283826	/nfs/dbraw/zinc/28/38/26/569283826.db2.gz	ADHLLVLYTWRLEA-WNBNHNEMSA-N	1	2	447.572	1.762	50	30	biogenic	IDEALO
CCOC(=O)CNC(=O)COc1coc(C[NH+]2CCN(c3ccccc3)CC2)cc1=O	ZINC000056949826	520433728	/nfs/dbraw/zinc/43/37/28/520433728.db2.gz	VPUXKBHMSIDQAP-UHFFFAOYSA-N	1	2	429.473	1.860	50	30		IDEALO
COc1ccc(CNC(=O)CON=C(N)c2cccc(C[NH+]3CCOCC3)c2)cc1OC	ZINC000058109570	524052712	/nfs/dbraw/zinc/05/27/12/524052712.db2.gz	ZHKALSVPFSUSOC-UHFFFAOYSA-N	1	2	442.516	1.489	50	30		IDEALO
C=CCNC(=O)N1CCO[C@@H](CN(CC[NH+]2CCOCC2)C(=O)c2ccc(OC)cc2)C1	ZINC000034692218	555805053	/nfs/dbraw/zinc/80/50/53/555805053.db2.gz	GRMVNANVCKBKHS-NRFANRHFSA-N	1	2	446.548	1.066	50	30		IDEALO
COc1ccc(C(=O)C2C(=O)C(=O)N(CC[NH+](C)C)[C@@]23c2ccccc2N(C)C3=O)cc1	ZINC000024192978	557140353	/nfs/dbraw/zinc/14/03/53/557140353.db2.gz	ZDAMGFAMKBELGG-DEOSSOPVSA-N	1	2	435.480	1.966	50	30		IDEALO
COc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@@]23c2ccccc2N(C)C3=O)cc1	ZINC000024192978	557140360	/nfs/dbraw/zinc/14/03/60/557140360.db2.gz	ZDAMGFAMKBELGG-DEOSSOPVSA-N	1	2	435.480	1.966	50	30		IDEALO
C=CCNS(=O)(=O)c1ccc(C(=O)NC[C@@H]2C[N@H+](Cc3ccccc3)CCO2)cc1	ZINC000018045030	557234372	/nfs/dbraw/zinc/23/43/72/557234372.db2.gz	KYOPJXVTOJJXRE-HXUWFJFHSA-N	1	2	429.542	1.782	50	30		IDEALO
C=CCNS(=O)(=O)c1ccc(C(=O)NC[C@@H]2C[N@@H+](Cc3ccccc3)CCO2)cc1	ZINC000018045030	557234373	/nfs/dbraw/zinc/23/43/73/557234373.db2.gz	KYOPJXVTOJJXRE-HXUWFJFHSA-N	1	2	429.542	1.782	50	30		IDEALO
Cc1nn(C)c(C)c1C(=O)C1=C(O)C(=O)N(CCC[NH+]2CCOCC2)[C@H]1c1ccccn1	ZINC000102736578	557369184	/nfs/dbraw/zinc/36/91/84/557369184.db2.gz	FOHOJFNURZHUIY-NHFXJNLRSA-N	1	2	439.516	1.576	50	30		IDEALO
Cc1ncc(C(=O)C2=C(O)C(=O)N(CCC[NH+]3CCOCC3)[C@H]2c2ccccn2)c(C)n1	ZINC000102746453	557378570	/nfs/dbraw/zinc/37/85/70/557378570.db2.gz	LVQRDRYTPDRXQI-NHFXJNLRSA-N	1	2	437.500	1.632	50	30		IDEALO
CC[C@@H](CO)[NH+]1CCN(S(=O)(=O)c2ccc(C(=O)NC3(C#N)CCCC3)cc2)CC1	ZINC000408521305	557413516	/nfs/dbraw/zinc/41/35/16/557413516.db2.gz	PAIACVJFFZPZFR-SFHVURJKSA-N	1	2	434.562	1.330	50	30		IDEALO
CC[C@@H](CO)[NH+]1CCN(S(=O)(=O)c2cccc(C(=O)NC3(C#N)CCCC3)c2)CC1	ZINC000408525304	557414164	/nfs/dbraw/zinc/41/41/64/557414164.db2.gz	VJYGBBLJVBRFPE-SFHVURJKSA-N	1	2	434.562	1.330	50	30		IDEALO
Cc1nc2c(C(N)=O)ncn2c(C)c1CCC(=O)N1CC[NH+](Cc2ccc(C#N)cc2)CC1	ZINC000024496986	557427969	/nfs/dbraw/zinc/42/79/69/557427969.db2.gz	JPWCLYMAUYTYSD-UHFFFAOYSA-N	1	2	445.527	1.594	50	30		IDEALO
CO[C@@H]1O[C@@H]2CO[C@@H](c3ccccc3)O[C@@H]2[C@@H](OS(C)(=O)=O)[C@H]1[NH2+]Cc1ccccc1	ZINC000008659938	569256665	/nfs/dbraw/zinc/25/66/65/569256665.db2.gz	PWNMKXZTEXGGMG-KQFPAPQFSA-N	1	2	449.525	1.975	50	30		IDEALO
CSc1nc(N2CC[NH+](CC(=O)N3CCOCC3)CC2)c2c(c1C#N)CC(C)(C)OC2	ZINC000095476859	569373132	/nfs/dbraw/zinc/37/31/32/569373132.db2.gz	NAJKAHKQBWOLGX-UHFFFAOYSA-N	1	2	445.589	1.507	50	30		IDEALO
C#CCOC[C@@H](O)C[N@@H+](CCOC)Cc1nc(=O)c2c(C)c(C(=O)OCC=C)sc2[nH]1	ZINC000036207346	518300519	/nfs/dbraw/zinc/30/05/19/518300519.db2.gz	GDMFRMSOVWIVHQ-HNNXBMFYSA-N	1	2	449.529	1.095	50	30		IDEALO
C#CCOC[C@@H](O)C[N@H+](CCOC)Cc1nc(=O)c2c(C)c(C(=O)OCC=C)sc2[nH]1	ZINC000036207346	518300526	/nfs/dbraw/zinc/30/05/26/518300526.db2.gz	GDMFRMSOVWIVHQ-HNNXBMFYSA-N	1	2	449.529	1.095	50	30		IDEALO
C=CCN1C2=C(C(=O)N(CC[NH+]3CCOCC3)C2)[C@@H](c2cc(OC)ccc2OC)NC1=O	ZINC000035166891	518855650	/nfs/dbraw/zinc/85/56/50/518855650.db2.gz	PMTJPVDBNUPTQJ-OAQYLSRUSA-N	1	2	442.516	1.385	50	30		IDEALO
C=CCOC(=O)c1sc2[nH]c(C[N@@H+](CCOC)C[C@@H](O)COCC)nc(=O)c2c1C	ZINC000036206773	518978316	/nfs/dbraw/zinc/97/83/16/518978316.db2.gz	AAUDGXQLSRDGKG-CQSZACIVSA-N	1	2	439.534	1.482	50	30		IDEALO
C=CCOC(=O)c1sc2[nH]c(C[N@H+](CCOC)C[C@@H](O)COCC)nc(=O)c2c1C	ZINC000036206773	518978323	/nfs/dbraw/zinc/97/83/23/518978323.db2.gz	AAUDGXQLSRDGKG-CQSZACIVSA-N	1	2	439.534	1.482	50	30		IDEALO
Cc1nn(C)c(C)c1C(=O)C1=C(O)C(=O)N(CCC[NH+]2CCOCC2)[C@@H]1c1cccnc1	ZINC000013692941	527606044	/nfs/dbraw/zinc/60/60/44/527606044.db2.gz	OPOUGNXIWROXJV-HXUWFJFHSA-N	1	2	439.516	1.733	50	30		IDEALO
C=CCOC[C@H](O)C[N@@H+]1CCO[C@H](CN(CC2CC2)C(=O)c2ccc3c(c2)OCO3)C1	ZINC000034691713	555804721	/nfs/dbraw/zinc/80/47/21/555804721.db2.gz	NHTIPIFFDSEXPY-UXHICEINSA-N	1	2	432.517	1.532	50	30		IDEALO
C=CCOC[C@H](O)C[N@H+]1CCO[C@H](CN(CC2CC2)C(=O)c2ccc3c(c2)OCO3)C1	ZINC000034691713	555804722	/nfs/dbraw/zinc/80/47/22/555804722.db2.gz	NHTIPIFFDSEXPY-UXHICEINSA-N	1	2	432.517	1.532	50	30		IDEALO
Cc1noc(C)c1C[NH+]1CCN(C(=O)CN(C)S(=O)(=O)c2ccc(C#N)cc2)CC1	ZINC000032912003	556585248	/nfs/dbraw/zinc/58/52/48/556585248.db2.gz	YNPQUTYMJHKADH-UHFFFAOYSA-N	1	2	431.518	1.128	50	30		IDEALO
Cc1n[nH]c(C)c1C(=O)C1=C(O)C(=O)N(CCC[NH+]2CCOCC2)[C@H]1c1ccncc1	ZINC000013722560	556717495	/nfs/dbraw/zinc/71/74/95/556717495.db2.gz	VHPPHDHSZWOZGV-IBGZPJMESA-N	1	2	425.489	1.722	50	30		IDEALO
COc1ccc(NC(=NC(=O)c2ccc3c(c2)OCO3)NCC[NH+]2CCOCC2)cc1	ZINC000046134336	557040982	/nfs/dbraw/zinc/04/09/82/557040982.db2.gz	VMWJAYNNCMMTJF-UHFFFAOYSA-N	1	2	426.473	1.954	50	30		IDEALO
Cc1c(C)n(Cc2ccco2)c(NC(=O)C[NH+]2CCC(N(C)S(C)(=O)=O)CC2)c1C#N	ZINC000048341099	557070464	/nfs/dbraw/zinc/07/04/64/557070464.db2.gz	MZCBYULAVSWPJH-UHFFFAOYSA-N	1	2	447.561	1.912	50	30		IDEALO
CC(C)(CNC(=O)C1CCN(S(=O)(=O)c2ccc(C#N)cc2)CC1)[NH+]1CCOCC1	ZINC000014254533	557329769	/nfs/dbraw/zinc/32/97/69/557329769.db2.gz	QGCVMPSRRSPINF-UHFFFAOYSA-N	1	2	434.562	1.186	50	30		IDEALO
Cc1ncc(C(=O)C2=C(O)C(=O)N(CCC[NH+]3CCOCC3)[C@@H]2c2ccccn2)c(C)n1	ZINC000102746458	557378483	/nfs/dbraw/zinc/37/84/83/557378483.db2.gz	LVQRDRYTPDRXQI-YDJIHCHBSA-N	1	2	437.500	1.632	50	30		IDEALO
N#Cc1ccsc1NC(=O)CC[NH+]1CCN(C(=O)[C@H]2COc3ccccc3O2)CC1	ZINC000025405494	568655055	/nfs/dbraw/zinc/65/50/55/568655055.db2.gz	AKPWCIAJVFBGOA-GOSISDBHSA-N	1	2	426.498	1.933	50	30		IDEALO
CN(CCC#N)C(=O)CN1CC[NH+](CCN2C(=O)c3cccc4cccc(c43)C2=O)CC1	ZINC000252479559	569186129	/nfs/dbraw/zinc/18/61/29/569186129.db2.gz	BHMIJMIPUCUFII-UHFFFAOYSA-N	1	2	433.512	1.425	50	30		IDEALO
CN(CCC#N)C(=O)C[NH+]1CCN(CCN2C(=O)c3cccc4cccc(c43)C2=O)CC1	ZINC000252479559	569186130	/nfs/dbraw/zinc/18/61/30/569186130.db2.gz	BHMIJMIPUCUFII-UHFFFAOYSA-N	1	2	433.512	1.425	50	30		IDEALO
Cc1ccc2nc([C@@H](C#N)C(=O)c3nc(N4CC[NH+](C)CC4)ncc3Cl)[nH]c(=O)c2c1	ZINC000003186729	569441384	/nfs/dbraw/zinc/44/13/84/569441384.db2.gz	NTUYDJYSTNQGNL-AWEZNQCLSA-N	1	2	437.891	1.917	50	30		IDEALO
C=CC[NH+]1CCN(CC2=NC(=O)N[C@H](c3ccc(OC)c(OC)c3)C2C(=O)OCC)CC1	ZINC000067285915	518865535	/nfs/dbraw/zinc/86/55/35/518865535.db2.gz	SSAJRLGLCYMLNF-OAQYLSRUSA-N	1	2	444.532	1.679	50	30		IDEALO
C[NH+]1CCN(c2ccc([N+](=O)[O-])cc2C=[NH+][N-]c2ncc(F)c(N3CCOCC3)n2)CC1	ZINC000021345418	523927377	/nfs/dbraw/zinc/92/73/77/523927377.db2.gz	WURYQMAGYSUGNE-YDZHTSKRSA-N	1	2	444.471	1.558	50	30		IDEALO
N#Cc1c(NC(=O)CCN2CC[NH+]([C@@H]3CCS(=O)(=O)C3)CC2)sc2c1CCCC2	ZINC000022797752	526527973	/nfs/dbraw/zinc/52/79/73/526527973.db2.gz	HSJDDTHWFKLHCC-OAHLLOKOSA-N	1	2	436.603	1.632	50	30		IDEALO
Cc1noc(C)c1S(=O)(=O)N1CCC[N@H+](CCC(=O)Nc2sccc2C#N)CC1	ZINC000012759633	526549742	/nfs/dbraw/zinc/54/97/42/526549742.db2.gz	UENADCUNHJOQDM-UHFFFAOYSA-N	1	2	437.547	1.950	50	30		IDEALO
Cc1noc(C)c1S(=O)(=O)N1CCC[N@@H+](CCC(=O)Nc2sccc2C#N)CC1	ZINC000012759633	526549748	/nfs/dbraw/zinc/54/97/48/526549748.db2.gz	UENADCUNHJOQDM-UHFFFAOYSA-N	1	2	437.547	1.950	50	30		IDEALO
Cc1nn(C)c(C)c1C(=O)C1=C(O)C(=O)N(CCC[NH+]2CCOCC2)[C@@H]1c1ccco1	ZINC000102740377	527602685	/nfs/dbraw/zinc/60/26/85/527602685.db2.gz	LYYBYYBPHSTYTH-LFVOPCPISA-N	1	2	428.489	1.774	50	30		IDEALO
Cc1nn(C)c(C)c1C(=O)C1=C(O)C(=O)N(CCC[NH+]2CCOCC2)[C@@H]1c1ccncc1	ZINC000013691653	527605449	/nfs/dbraw/zinc/60/54/49/527605449.db2.gz	AOWBECPZZFAVTH-HXUWFJFHSA-N	1	2	439.516	1.733	50	30		IDEALO
Cc1c(C)c(S(=O)(=O)NC(=[NH2+])NCCC[C@H]([NH3+])C(=O)[O-])c(C)c2c1OC(C)(C)CC2	ZINC000002526293	555785827	/nfs/dbraw/zinc/78/58/27/555785827.db2.gz	USJFAMZEBZRDAJ-HNNXBMFYSA-N	1	2	440.566	1.501	50	30		IDEALO
C=CCOC[C@@H](O)C[N@@H+]1CCO[C@H](CN(CC2CC2)C(=O)c2ccc3c(c2)OCO3)C1	ZINC000034691714	555804603	/nfs/dbraw/zinc/80/46/03/555804603.db2.gz	NHTIPIFFDSEXPY-PMACEKPBSA-N	1	2	432.517	1.532	50	30		IDEALO
C=CCOC[C@@H](O)C[N@H+]1CCO[C@H](CN(CC2CC2)C(=O)c2ccc3c(c2)OCO3)C1	ZINC000034691714	555804605	/nfs/dbraw/zinc/80/46/05/555804605.db2.gz	NHTIPIFFDSEXPY-PMACEKPBSA-N	1	2	432.517	1.532	50	30		IDEALO
C=CCCOc1ccc(-c2nnc(CCC(=O)N3CC[NH+](C)CC3)c(=O)[nH]2)cc1OC	ZINC000034767478	555907071	/nfs/dbraw/zinc/90/70/71/555907071.db2.gz	MTIIXFBGQYZXGQ-UHFFFAOYSA-N	1	2	427.505	1.914	50	30		IDEALO
Cc1ncc(C(=O)C2=C(O)C(=O)N(CCC[NH+]3CCOCC3)[C@@H]2c2ccco2)c(C)n1	ZINC000013733094	556721249	/nfs/dbraw/zinc/72/12/49/556721249.db2.gz	VHSBEQFMRRVOFX-LJQANCHMSA-N	1	2	426.473	1.987	50	30		IDEALO
Cc1nn(C)c(C)c1C(=O)C1=C(O)C(=O)N(CCC[NH+]2CCOCC2)[C@H]1c1ccco1	ZINC000102740375	557380911	/nfs/dbraw/zinc/38/09/11/557380911.db2.gz	LYYBYYBPHSTYTH-WOOAAIBNSA-N	1	2	428.489	1.774	50	30		IDEALO
CC[C@H](CO)[NH+]1CCN(S(=O)(=O)c2cccc(C(=O)NC3(C#N)CCCC3)c2)CC1	ZINC000408525303	557414251	/nfs/dbraw/zinc/41/42/51/557414251.db2.gz	VJYGBBLJVBRFPE-GOSISDBHSA-N	1	2	434.562	1.330	50	30		IDEALO
N#Cc1nc(-c2ccc(S(=O)(=O)N3CCOCC3)cc2)oc1NCCCn1cc[nH+]c1	ZINC000012421121	557837496	/nfs/dbraw/zinc/83/74/96/557837496.db2.gz	WHAISRQECXDZNC-UHFFFAOYSA-N	1	2	442.501	1.933	50	30		IDEALO
C=CCOC[C@@H](O)C[N@@H+]1CCO[C@@H](CN(CC2CC2)C(=O)c2ccc3c(c2)OCO3)C1	ZINC000169680458	568991776	/nfs/dbraw/zinc/99/17/76/568991776.db2.gz	NHTIPIFFDSEXPY-VQTJNVASSA-N	1	2	432.517	1.532	50	30		IDEALO
C=CCOC[C@@H](O)C[N@H+]1CCO[C@@H](CN(CC2CC2)C(=O)c2ccc3c(c2)OCO3)C1	ZINC000169680458	568991778	/nfs/dbraw/zinc/99/17/78/568991778.db2.gz	NHTIPIFFDSEXPY-VQTJNVASSA-N	1	2	432.517	1.532	50	30		IDEALO
Cc1ccc2nc([C@H](C#N)C(=O)c3nc(N4CC[NH+](C)CC4)ncc3Cl)[nH]c(=O)c2c1	ZINC000003186731	569441387	/nfs/dbraw/zinc/44/13/87/569441387.db2.gz	NTUYDJYSTNQGNL-CQSZACIVSA-N	1	2	437.891	1.917	50	30		IDEALO
CCc1nc(N2CC[NH+](CC(=O)N3CCOCC3)CC2)c(C#N)c2c1COC(C)(C)C2	ZINC000006757162	132278626	/nfs/dbraw/zinc/27/86/26/132278626.db2.gz	WZFRIXOBFPLTMO-UHFFFAOYSA-N	1	2	427.549	1.348	50	30		IDEALO
Cc1n[nH]c(C)c1C(=O)C1=C(O)C(=O)N(CCC[NH+]2CCOCC2)[C@@H]1c1cccnc1	ZINC000013691913	526483352	/nfs/dbraw/zinc/48/33/52/526483352.db2.gz	IWOJIGDBKDINDS-LJQANCHMSA-N	1	2	425.489	1.722	50	30		IDEALO
Cc1n[nH]c(C)c1C(=O)C1=C(O)C(=O)N(CCC[NH+]2CCOCC2)[C@H]1c1cccnc1	ZINC000013691914	526483443	/nfs/dbraw/zinc/48/34/43/526483443.db2.gz	IWOJIGDBKDINDS-IBGZPJMESA-N	1	2	425.489	1.722	50	30		IDEALO
Cc1nn(C)c(C)c1C(=O)C1=C(O)C(=O)N(CCC[NH+]2CCOCC2)[C@H]1c1ccccn1	ZINC000013691352	527606062	/nfs/dbraw/zinc/60/60/62/527606062.db2.gz	IWLLJEOICJKYOJ-FQEVSTJZSA-N	1	2	439.516	1.733	50	30		IDEALO
C=CCNC(=O)N1CCO[C@H](CN(CC[NH+]2CCOCC2)C(=O)c2ccc(C)cc2)C1	ZINC000034692237	555805058	/nfs/dbraw/zinc/80/50/58/555805058.db2.gz	NVXALDGQZGVTMK-OAQYLSRUSA-N	1	2	430.549	1.366	50	30		IDEALO
C=CCNC(=O)N1CCO[C@@H](CN(CC[NH+]2CCOCC2)C(=O)c2cccc(OC)c2)C1	ZINC000034692268	555805104	/nfs/dbraw/zinc/80/51/04/555805104.db2.gz	SINZNSIGMZKTIN-NRFANRHFSA-N	1	2	446.548	1.066	50	30		IDEALO
Cc1ccc(S(=O)(=O)N2C(=O)CC[C@@H]2C(=O)ONC(=[NH2+])c2ccc([N+](=O)[O-])cc2)cc1	ZINC000015974680	556570341	/nfs/dbraw/zinc/57/03/41/556570341.db2.gz	GUHSSAKFHUPPEL-MRXNPFEDSA-N	1	2	446.441	1.447	50	30		IDEALO
Cc1n[nH]c(C)c1C(=O)C1=C(O)C(=O)N(CCC[NH+]2CCOCC2)[C@H]1c1ccccn1	ZINC000013727634	556720440	/nfs/dbraw/zinc/72/04/40/556720440.db2.gz	SYKXENKKJSGWHO-IBGZPJMESA-N	1	2	425.489	1.722	50	30		IDEALO
N#CCCN(CC[NH+]1CCOCC1)CC(=O)Nc1cccc(I)c1	ZINC000096981460	556978325	/nfs/dbraw/zinc/97/83/25/556978325.db2.gz	CCRXIEAPDNGVPK-UHFFFAOYSA-N	1	2	442.301	1.778	50	30		IDEALO
Cc1ncc(C(=O)C2=C(O)C(=O)N(CCC[NH+]3CCOCC3)[C@@H]2c2ccco2)c(C)n1	ZINC000102736915	557369657	/nfs/dbraw/zinc/36/96/57/557369657.db2.gz	DHFNUUOXKPTKMR-LFVOPCPISA-N	1	2	426.473	1.830	50	30		IDEALO
CNS(=O)(=O)c1ccccc1S(=O)(=O)N1CCC[N@H+](Cc2ccc(C#N)cc2)CC1	ZINC000242389622	569217264	/nfs/dbraw/zinc/21/72/64/569217264.db2.gz	ZYWXWXPNTNSCOH-UHFFFAOYSA-N	1	2	448.570	1.363	50	30		IDEALO
CNS(=O)(=O)c1ccccc1S(=O)(=O)N1CCC[N@@H+](Cc2ccc(C#N)cc2)CC1	ZINC000242389622	569217265	/nfs/dbraw/zinc/21/72/65/569217265.db2.gz	ZYWXWXPNTNSCOH-UHFFFAOYSA-N	1	2	448.570	1.363	50	30		IDEALO
C#CCNS(=O)(=O)c1ccc(C(=O)NCc2ccccc2C[NH+]2CCOCC2)cc1	ZINC000012777333	518288713	/nfs/dbraw/zinc/28/87/13/518288713.db2.gz	KQCJRIGPILWCDY-UHFFFAOYSA-N	1	2	427.526	1.360	50	30		IDEALO
C#CCOC[C@H](O)C[N@@H+](CCOC)Cc1nc(=O)c2c(C)c(C(=O)OCC=C)sc2[nH]1	ZINC000036207347	518309784	/nfs/dbraw/zinc/30/97/84/518309784.db2.gz	GDMFRMSOVWIVHQ-OAHLLOKOSA-N	1	2	449.529	1.095	50	30		IDEALO
C#CCOC[C@H](O)C[N@H+](CCOC)Cc1nc(=O)c2c(C)c(C(=O)OCC=C)sc2[nH]1	ZINC000036207347	518309790	/nfs/dbraw/zinc/30/97/90/518309790.db2.gz	GDMFRMSOVWIVHQ-OAHLLOKOSA-N	1	2	449.529	1.095	50	30		IDEALO
C=CC[NH+]1CCN(CC2=NC(=O)N[C@@H](c3ccc(OC)c(OC)c3)C2C(=O)OCC)CC1	ZINC000067285918	518865735	/nfs/dbraw/zinc/86/57/35/518865735.db2.gz	SSAJRLGLCYMLNF-NRFANRHFSA-N	1	2	444.532	1.679	50	30		IDEALO
Cc1ncc(C(=O)C2=C(O)C(=O)N(CCC[NH+]3CCOCC3)[C@@H]2c2ccccn2)c(C)n1	ZINC000013690540	527223422	/nfs/dbraw/zinc/22/34/22/527223422.db2.gz	SWUWNKIMLMIELU-HXUWFJFHSA-N	1	2	437.500	1.789	50	30		IDEALO
C=CCNC(=O)N1CCO[C@H](CN(CC[NH+]2CCOCC2)C(=O)c2ccc(F)cc2)C1	ZINC000034692203	555805039	/nfs/dbraw/zinc/80/50/39/555805039.db2.gz	MYZJBJIOGRYWCF-HXUWFJFHSA-N	1	2	434.512	1.197	50	30		IDEALO
CCOc1ccc(C(=O)NCC(=O)N(CCC#N)CC[NH+]2CCOCC2)cc1OCC	ZINC000072311448	556582600	/nfs/dbraw/zinc/58/26/00/556582600.db2.gz	GIQCFSSBRVSGRZ-UHFFFAOYSA-N	1	2	432.521	1.288	50	30		IDEALO
COc1cccc(C(=O)N=C(NCC[NH+]2CCOCC2)Nc2ccc3c(c2)OCCO3)c1	ZINC000046135071	557041989	/nfs/dbraw/zinc/04/19/89/557041989.db2.gz	VVDZPHLTXYHOKL-UHFFFAOYSA-N	1	2	440.500	1.997	50	30		IDEALO
Cc1nn(C)c(C)c1C(=O)C1=C(O)C(=O)N(CCC[NH+]2CCOCC2)[C@@H]1c1ccncc1	ZINC000102739215	557380121	/nfs/dbraw/zinc/38/01/21/557380121.db2.gz	OCFUBTKEFHFCFR-YDJIHCHBSA-N	1	2	439.516	1.576	50	30		IDEALO
Cc1nn(C)c(C)c1C(=O)C1=C(O)C(=O)N(CCC[NH+]2CCOCC2)[C@H]1c1ccncc1	ZINC000102739212	557380210	/nfs/dbraw/zinc/38/02/10/557380210.db2.gz	OCFUBTKEFHFCFR-NHFXJNLRSA-N	1	2	439.516	1.576	50	30		IDEALO
C=CCn1c(=O)c2c3c(sc2nc1SCC(=O)N1CC[NH+](CCO)CC1)CCC3	ZINC000019811377	563023148	/nfs/dbraw/zinc/02/31/48/563023148.db2.gz	XAJYNOITEXSYSF-UHFFFAOYSA-N	1	2	434.587	1.361	50	30		IDEALO
C[C@]12CC[C@H]3[C@@H](CC[C@]4(O)C[C@H](O)CC[C@]34/C=[NH+]/CCO)[C@@]1(O)CC[C@H]2C1=CC(=O)OC1	ZINC000253530402	569283836	/nfs/dbraw/zinc/28/38/36/569283836.db2.gz	ADHLLVLYTWRLEA-BJHIEMFWSA-N	1	2	447.572	1.762	50	30	biogenic	IDEALO
CN(C)c1ccc(C=[NH+]Nc2nc3c(c(=O)n(Cc4ccccc4)c(=O)n3C)n2C)cc1	ZINC000009354921	569525138	/nfs/dbraw/zinc/52/51/38/569525138.db2.gz	NKXMTKNGDHXQDF-ZVHZXABRSA-N	1	2	431.500	1.994	50	30		IDEALO
CC(C)c1nc(N2CC[NH+](CC(=O)N3CCOCC3)CC2)c(C#N)c2c1COC(C)(C)C2	ZINC000009435551	132317538	/nfs/dbraw/zinc/31/75/38/132317538.db2.gz	HKVDLAKIKXKUDG-UHFFFAOYSA-N	1	2	441.576	1.909	50	30		IDEALO
C=CCN1C2=C(C(=O)N(CC[NH+]3CCOCC3)C2)[C@H](c2cc(OC)cc(OC)c2)NC1=O	ZINC000035834841	518856316	/nfs/dbraw/zinc/85/63/16/518856316.db2.gz	IAXRDSZDXHDOQT-NRFANRHFSA-N	1	2	442.516	1.385	50	30		IDEALO
C=CCSc1ccccc1NC(=O)N1CCN(S(=O)(=O)N2CC[NH+](C)CC2)CC1	ZINC000058268885	519079935	/nfs/dbraw/zinc/07/99/35/519079935.db2.gz	GDLHFHKKOWFGLV-UHFFFAOYSA-N	1	2	439.607	1.606	50	30		IDEALO
C[N@@H+]1CCc2c(C#N)c(SCC(=O)Nc3nccs3)nc(N3CCOCC3)c2C1	ZINC000020648037	523994850	/nfs/dbraw/zinc/99/48/50/523994850.db2.gz	FFCXKRVXLLAUSH-UHFFFAOYSA-N	1	2	430.559	1.965	50	30		IDEALO
C[N@H+]1CCc2c(C#N)c(SCC(=O)Nc3nccs3)nc(N3CCOCC3)c2C1	ZINC000020648037	523994852	/nfs/dbraw/zinc/99/48/52/523994852.db2.gz	FFCXKRVXLLAUSH-UHFFFAOYSA-N	1	2	430.559	1.965	50	30		IDEALO
Cc1ncc(C(=O)C2=C(O)C(=O)N(CCC[NH+]3CCOCC3)[C@H]2c2ccccn2)c(C)n1	ZINC000013690541	527222472	/nfs/dbraw/zinc/22/24/72/527222472.db2.gz	SWUWNKIMLMIELU-FQEVSTJZSA-N	1	2	437.500	1.789	50	30		IDEALO
Cc1ncc(C(=O)C2=C(O)C(=O)N(CCC[NH+]3CCOCC3)[C@H]2c2ccncc2)c(C)n1	ZINC000013690124	527222770	/nfs/dbraw/zinc/22/27/70/527222770.db2.gz	DTBKZFUGVIPWCL-FQEVSTJZSA-N	1	2	437.500	1.789	50	30		IDEALO
C=CCNC(=O)N1CCO[C@@H](CN(CC[NH+]2CCOCC2)C(=O)c2ccc(F)cc2)C1	ZINC000034692204	555805043	/nfs/dbraw/zinc/80/50/43/555805043.db2.gz	MYZJBJIOGRYWCF-FQEVSTJZSA-N	1	2	434.512	1.197	50	30		IDEALO
Cc1ccc(S(=O)(=O)N2C(=O)CC[C@H]2C(=O)ONC(=[NH2+])c2ccc([N+](=O)[O-])cc2)cc1	ZINC000015974681	556570281	/nfs/dbraw/zinc/57/02/81/556570281.db2.gz	GUHSSAKFHUPPEL-INIZCTEOSA-N	1	2	446.441	1.447	50	30		IDEALO
COc1ccc(-c2nc(C#N)c(NCC[NH+]3CCOCC3)o2)cc1S(=O)(=O)N(C)C	ZINC000013720152	556716852	/nfs/dbraw/zinc/71/68/52/556716852.db2.gz	BATYNVQWYHNXPC-UHFFFAOYSA-N	1	2	435.506	1.216	50	30		IDEALO
CC(C)CNC(=O)CO[NH+]=C(N)c1ccc(N2CCN(c3ccc(F)cc3)CC2)nc1	ZINC000079013821	569321857	/nfs/dbraw/zinc/32/18/57/569321857.db2.gz	BHVDXVLUXGMBBF-UHFFFAOYSA-N	1	2	428.512	1.956	50	30		IDEALO
C=C(C)Cn1c(N2CC[NH+](Cc3cccc(Cl)c3)CC2)nc2c1c(=O)[nH]c(=O)n2C	ZINC000056952567	518639353	/nfs/dbraw/zinc/63/93/53/518639353.db2.gz	YSJJVPRVHXJNSI-UHFFFAOYSA-N	1	2	428.924	1.975	50	30		IDEALO
C=CCOC[C@@H](O)C[N@@H+](CCOC)Cc1nc(=O)c2c(C)c(C(=O)OCC)sc2[nH]1	ZINC000036207184	518986702	/nfs/dbraw/zinc/98/67/02/518986702.db2.gz	DQRILHVRCNYJEM-AWEZNQCLSA-N	1	2	439.534	1.482	50	30		IDEALO
C=CCOC[C@@H](O)C[N@H+](CCOC)Cc1nc(=O)c2c(C)c(C(=O)OCC)sc2[nH]1	ZINC000036207184	518986709	/nfs/dbraw/zinc/98/67/09/518986709.db2.gz	DQRILHVRCNYJEM-AWEZNQCLSA-N	1	2	439.534	1.482	50	30		IDEALO
C=CCOC[C@H](O)C[N@@H+]1CCO[C@@H](CN(CC2CC2)C(=O)c2ccc3c(c2)OCO3)C1	ZINC000169680459	568991809	/nfs/dbraw/zinc/99/18/09/568991809.db2.gz	NHTIPIFFDSEXPY-WOJBJXKFSA-N	1	2	432.517	1.532	50	30		IDEALO
C=CCOC[C@H](O)C[N@H+]1CCO[C@@H](CN(CC2CC2)C(=O)c2ccc3c(c2)OCO3)C1	ZINC000169680459	568991812	/nfs/dbraw/zinc/99/18/12/568991812.db2.gz	NHTIPIFFDSEXPY-WOJBJXKFSA-N	1	2	432.517	1.532	50	30		IDEALO
C=CCN1C2=C(C(=O)N(CC[NH+]3CCOCC3)C2)[C@@H](c2cc(OC)cc(OC)c2)NC1=O	ZINC000035834838	518856020	/nfs/dbraw/zinc/85/60/20/518856020.db2.gz	IAXRDSZDXHDOQT-OAQYLSRUSA-N	1	2	442.516	1.385	50	30		IDEALO
C=CCNS(=O)(=O)c1cccc(C(=O)NCc2ccccc2C[NH+]2CCOCC2)c1	ZINC000021935361	518957817	/nfs/dbraw/zinc/95/78/17/518957817.db2.gz	VWNUNCWMZTVYCP-UHFFFAOYSA-N	1	2	429.542	1.913	50	30		IDEALO
C=CCn1c(SCC(=O)N2CC[NH+](C)CC2)nnc1[C@H](C)NC(=O)c1ccccc1F	ZINC000012851163	519202590	/nfs/dbraw/zinc/20/25/90/519202590.db2.gz	SRKPCJNOJNGGRE-HNNXBMFYSA-N	1	2	446.552	1.960	50	30		IDEALO
CCCn1c(=O)[nH]c(=O)c(NCC[NH+]2CCOCC2)c1NC(=O)c1ccc(C#N)cc1	ZINC000012758488	521619564	/nfs/dbraw/zinc/61/95/64/521619564.db2.gz	SDTJVIGDLGBJNE-UHFFFAOYSA-N	1	2	426.477	1.227	50	30		IDEALO
N#Cc1c(NC(=O)CCN2CC[NH+]([C@H]3CCS(=O)(=O)C3)CC2)sc2c1CCCC2	ZINC000022797760	526528405	/nfs/dbraw/zinc/52/84/05/526528405.db2.gz	HSJDDTHWFKLHCC-HNNXBMFYSA-N	1	2	436.603	1.632	50	30		IDEALO
N#Cc1ccc(C[NH+]2CCN(C(=O)CN3C(=O)N[C@@]4(CCc5ccccc54)C3=O)CC2)cc1	ZINC000012868849	526613356	/nfs/dbraw/zinc/61/33/56/526613356.db2.gz	SRPYUVGJNZLLAB-RUZDIDTESA-N	1	2	443.507	1.596	50	30		IDEALO
Cc1nn(C)c(C)c1C(=O)C1=C(O)C(=O)N(CCC[NH+]2CCOCC2)[C@H]1c1cccnc1	ZINC000013692942	527606396	/nfs/dbraw/zinc/60/63/96/527606396.db2.gz	OPOUGNXIWROXJV-FQEVSTJZSA-N	1	2	439.516	1.733	50	30		IDEALO
Cc1nn(C)c(C)c1C(=O)C1=C(O)C(=O)N(CCC[NH+]2CCOCC2)[C@H]1c1ccco1	ZINC000013720144	556718018	/nfs/dbraw/zinc/71/80/18/556718018.db2.gz	LBKISHJUPJCLLG-IBGZPJMESA-N	1	2	428.489	1.931	50	30		IDEALO
Cc1nn(C)c(C)c1C(=O)C1=C(O)C(=O)N(CCC[NH+]2CCOCC2)[C@@H]1c1ccco1	ZINC000013720143	556718029	/nfs/dbraw/zinc/71/80/29/556718029.db2.gz	LBKISHJUPJCLLG-LJQANCHMSA-N	1	2	428.489	1.931	50	30		IDEALO
COc1ccc(S(=O)(=O)N/N=C/c2ccc(OCC[NH+]3CCOCC3)c(OC)c2)cc1	ZINC000019792333	556915687	/nfs/dbraw/zinc/91/56/87/556915687.db2.gz	KVWSXZMNELQSPP-CJLVFECKSA-N	1	2	449.529	1.727	50	30		IDEALO
CC1CCC2(CC1)NC(=O)N(NC(=O)CN1CC[NH+](Cc3ccc(C#N)cc3)CC1)C2=O	ZINC000023248687	557133659	/nfs/dbraw/zinc/13/36/59/557133659.db2.gz	QQLVCUYPDPNNQJ-UHFFFAOYSA-N	1	2	438.532	1.208	50	30		IDEALO
C=CCNS(=O)(=O)c1ccc(C(=O)NC[C@H]2C[N@H+](Cc3ccccc3)CCO2)cc1	ZINC000018045032	557234344	/nfs/dbraw/zinc/23/43/44/557234344.db2.gz	KYOPJXVTOJJXRE-FQEVSTJZSA-N	1	2	429.542	1.782	50	30		IDEALO
C=CCNS(=O)(=O)c1ccc(C(=O)NC[C@H]2C[N@@H+](Cc3ccccc3)CCO2)cc1	ZINC000018045032	557234346	/nfs/dbraw/zinc/23/43/46/557234346.db2.gz	KYOPJXVTOJJXRE-FQEVSTJZSA-N	1	2	429.542	1.782	50	30		IDEALO
CO[C@@H]1O[C@@H]2CO[C@H](c3ccccc3)O[C@@H]2[C@@H](OS(C)(=O)=O)[C@@H]1[NH2+]Cc1ccccc1	ZINC000101135640	568843716	/nfs/dbraw/zinc/84/37/16/568843716.db2.gz	PWNMKXZTEXGGMG-VEYVBMQYSA-N	1	2	449.525	1.975	50	30		IDEALO
O=C(NCCC[NH2+]CCCNC(=O)C(=NO)c1ccccc1)C(=NO)c1ccccc1	ZINC000252461066	569184597	/nfs/dbraw/zinc/18/45/97/569184597.db2.gz	KHQOKRKRRYMRMU-UHFFFAOYSA-N	1	2	425.489	1.346	50	30		IDEALO
COc1ccc(-c2csc(C3=C(N)N(CC[NH+]4CCOCC4)CC3=O)n2)cc1OC	ZINC000095612552	523163150	/nfs/dbraw/zinc/16/31/50/523163150.db2.gz	OWINWUOKGXFVOU-UHFFFAOYSA-N	1	2	430.530	1.672	50	30		IDEALO
C=CCNC(=O)N1CCO[C@H](CN(CC[NH+]2CCOCC2)C(=O)c2ccc(OC)cc2)C1	ZINC000034692217	555805090	/nfs/dbraw/zinc/80/50/90/555805090.db2.gz	GRMVNANVCKBKHS-OAQYLSRUSA-N	1	2	446.548	1.066	50	30		IDEALO
CN(C)c1ccc(C=[NH+]Nc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2ccccc2)cc1	ZINC000005360506	556048303	/nfs/dbraw/zinc/04/83/03/556048303.db2.gz	CIAJMIKOQVSIKU-ZVHZXABRSA-N	1	2	431.500	1.994	50	30		IDEALO
O=C(NCCC[NH2+]CCCNC(=O)/C(=N/O)c1ccccc1)/C(=N/O)c1ccccc1	ZINC000004664840	556861507	/nfs/dbraw/zinc/86/15/07/556861507.db2.gz	KHQOKRKRRYMRMU-VCNVVWDHSA-N	1	2	425.489	1.346	50	30		IDEALO
Cc1ncc(C(=O)C2=C(O)C(=O)N(CCC[NH+]3CCOCC3)[C@@H]2c2ccncc2)c(C)n1	ZINC000102736427	557374054	/nfs/dbraw/zinc/37/40/54/557374054.db2.gz	KTFXULDRYYJNEC-YDJIHCHBSA-N	1	2	437.500	1.632	50	30		IDEALO
Cc1ncc(C(=O)C2=C(O)C(=O)N(CCC[NH+]3CCOCC3)[C@@H]2c2cccnc2)c(C)n1	ZINC000102739182	557380258	/nfs/dbraw/zinc/38/02/58/557380258.db2.gz	PHSFAVIHQGYIGZ-YDJIHCHBSA-N	1	2	437.500	1.632	50	30		IDEALO
Cc1n[nH]c(C)c1C(=O)C1=C(O)C(=O)N(CCC[NH+]2CCOCC2)[C@H]1c1ccncc1	ZINC000102739565	557380547	/nfs/dbraw/zinc/38/05/47/557380547.db2.gz	PMHMPCSBFRDXHR-WOOAAIBNSA-N	1	2	425.489	1.566	50	30		IDEALO
C#CCNS(=O)(=O)c1ccc(C(=O)N[C@H](c2[nH+]ccn2C)c2ccc(OC)cc2)cc1	ZINC000029133515	568864726	/nfs/dbraw/zinc/86/47/26/568864726.db2.gz	SXSSWLFWDHZTFT-FQEVSTJZSA-N	1	2	438.509	1.860	50	30		IDEALO
CCOC(=O)CNC(=O)COc1coc(C[NH+]2CCN(c3ccc(F)cc3)CC2)cc1=O	ZINC000056949828	520432110	/nfs/dbraw/zinc/43/21/10/520432110.db2.gz	BDTXOKIRUOTBLO-UHFFFAOYSA-N	1	2	447.463	2.000	50	30		IDEALO
NC(=[NH+]OCC(=O)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1)c1ccccc1	ZINC000021191769	526804061	/nfs/dbraw/zinc/80/40/61/526804061.db2.gz	QPIWVPJLAJFNMI-UHFFFAOYSA-N	1	2	436.921	1.510	50	30		IDEALO
CS(=O)(=O)NCCc1ccc(C(=O)N2CC[NH+](Cc3ccc(C#N)cc3)CC2)s1	ZINC000014198161	557318036	/nfs/dbraw/zinc/31/80/36/557318036.db2.gz	RAHUWBGYRQBFOS-UHFFFAOYSA-N	1	2	432.571	1.669	50	30		IDEALO
COCCNS(=O)(=O)c1ccc(C(=O)N2CC[NH+](Cc3ccc(C#N)cc3)CC2)cc1	ZINC000014246008	557327838	/nfs/dbraw/zinc/32/78/38/557327838.db2.gz	ORESTOFNSZMUQT-UHFFFAOYSA-N	1	2	442.541	1.441	50	30		IDEALO
Cc1ncc(C(=O)C2=C(O)C(=O)N(CCC[NH+]3CCOCC3)[C@H]2c2ccncc2)c(C)n1	ZINC000102736425	557373960	/nfs/dbraw/zinc/37/39/60/557373960.db2.gz	KTFXULDRYYJNEC-NHFXJNLRSA-N	1	2	437.500	1.632	50	30		IDEALO
Cc1n[nH]c(C)c1C(=O)C1=C(O)C(=O)N(CCC[NH+]2CCOCC2)[C@@H]1c1cccnc1	ZINC000102753179	557383439	/nfs/dbraw/zinc/38/34/39/557383439.db2.gz	NPWPUTIDUINSLN-LFVOPCPISA-N	1	2	425.489	1.566	50	30		IDEALO
N#Cc1ccsc1NC(=O)CC[NH+]1CCN(C(=O)[C@@H]2COc3ccccc3O2)CC1	ZINC000025405490	568655090	/nfs/dbraw/zinc/65/50/90/568655090.db2.gz	AKPWCIAJVFBGOA-SFHVURJKSA-N	1	2	426.498	1.933	50	30		IDEALO
C#CCNS(=O)(=O)c1ccc(C(=O)N[C@@H](c2[nH+]ccn2C)c2ccc(OC)cc2)cc1	ZINC000029133513	568864800	/nfs/dbraw/zinc/86/48/00/568864800.db2.gz	SXSSWLFWDHZTFT-HXUWFJFHSA-N	1	2	438.509	1.860	50	30		IDEALO
C=C(C)Cn1c(N2CC[NH+](Cc3ccc(Cl)cc3)CC2)nc2c1c(=O)[nH]c(=O)n2C	ZINC000056952569	518638502	/nfs/dbraw/zinc/63/85/02/518638502.db2.gz	MHVXXOPZADZQCG-UHFFFAOYSA-N	1	2	428.924	1.975	50	30		IDEALO
C=CCN1C2=C(C(=O)N(CC[NH+]3CCOCC3)C2)[C@H](c2cc(OC)ccc2OC)NC1=O	ZINC000035166893	518855715	/nfs/dbraw/zinc/85/57/15/518855715.db2.gz	PMTJPVDBNUPTQJ-NRFANRHFSA-N	1	2	442.516	1.385	50	30		IDEALO
C=CCNC(=O)Cn1cc(OC)c(=O)cc1C[NH+]1CCN(c2ccc(OC)cc2)CC1	ZINC000022698825	518903006	/nfs/dbraw/zinc/90/30/06/518903006.db2.gz	JMCFLANZOHYDQH-UHFFFAOYSA-N	1	2	426.517	1.490	50	30		IDEALO
C=CCOC(=O)c1sc(NC(=O)C[NH+]2CCC(C(N)=O)CC2)c(C(=O)OCC)c1C	ZINC000013523639	518978705	/nfs/dbraw/zinc/97/87/05/518978705.db2.gz	VWDFVPZLYKMFRL-UHFFFAOYSA-N	1	2	437.518	1.712	50	30		IDEALO
Cc1ncc(C(=O)C2=C(O)C(=O)N(CCC[NH+]3CCOCC3)[C@@H]2c2ccncc2)c(C)n1	ZINC000013690123	527223857	/nfs/dbraw/zinc/22/38/57/527223857.db2.gz	DTBKZFUGVIPWCL-HXUWFJFHSA-N	1	2	437.500	1.789	50	30		IDEALO
Cc1nn(C)c(C)c1C(=O)C1=C(O)C(=O)N(CCC[NH+]2CCOCC2)[C@@H]1c1ccccn1	ZINC000013691351	527606118	/nfs/dbraw/zinc/60/61/18/527606118.db2.gz	IWLLJEOICJKYOJ-HXUWFJFHSA-N	1	2	439.516	1.733	50	30		IDEALO
C[C@]12CC[C@H]3[C@@H](CC[C@]4(O)C[C@H](O)CC[C@]34/C=[NH+]/CCO)[C@]1(O)CC[C@@H]2C1=CC(=O)OC1	ZINC000118920783	556696480	/nfs/dbraw/zinc/69/64/80/556696480.db2.gz	ADHLLVLYTWRLEA-NRBSRBOSSA-N	1	2	447.572	1.762	50	30	biogenic	IDEALO
CC[C@H](CO)[NH+]1CCN(S(=O)(=O)c2ccc(C(=O)NC3(C#N)CCCC3)cc2)CC1	ZINC000408521304	557413661	/nfs/dbraw/zinc/41/36/61/557413661.db2.gz	PAIACVJFFZPZFR-GOSISDBHSA-N	1	2	434.562	1.330	50	30		IDEALO
N#Cc1ccc(C[NH+]2CCN(C(=O)CCNS(=O)(=O)c3ccc(F)c(F)c3)CC2)cc1	ZINC000013109349	562984443	/nfs/dbraw/zinc/98/44/43/562984443.db2.gz	JRTUUAYNFWKVJF-UHFFFAOYSA-N	1	2	448.495	1.849	50	30		IDEALO
N#Cc1ccc(S(=O)(=O)N2CC[NH+](CCC(=O)Nc3ccccc3[N+](=O)[O-])CC2)cc1	ZINC000025177897	568646772	/nfs/dbraw/zinc/64/67/72/568646772.db2.gz	IWMHGRFYGCUOMP-UHFFFAOYSA-N	1	2	443.485	1.802	50	30		IDEALO
C=CCNC(=O)c1cccc(-n2nnnc2[C@@H]2c3c(cc4c(c3OC)OCO4)CC[N@H+]2C)c1	ZINC000015415410	568828469	/nfs/dbraw/zinc/82/84/69/568828469.db2.gz	ODRXSBVPJSKGLQ-IBGZPJMESA-N	1	2	448.483	1.893	50	30	biogenic	IDEALO
C=CCNC(=O)c1cccc(-n2nnnc2[C@@H]2c3c(cc4c(c3OC)OCO4)CC[N@@H+]2C)c1	ZINC000015415410	568828471	/nfs/dbraw/zinc/82/84/71/568828471.db2.gz	ODRXSBVPJSKGLQ-IBGZPJMESA-N	1	2	448.483	1.893	50	30	biogenic	IDEALO
C=CCNC(=O)c1cccc(-n2nnnc2[C@H]2c3c(cc4c(c3OC)OCO4)CC[N@H+]2C)c1	ZINC000015415407	568828512	/nfs/dbraw/zinc/82/85/12/568828512.db2.gz	ODRXSBVPJSKGLQ-LJQANCHMSA-N	1	2	448.483	1.893	50	30	biogenic	IDEALO
C=CCNC(=O)c1cccc(-n2nnnc2[C@H]2c3c(cc4c(c3OC)OCO4)CC[N@@H+]2C)c1	ZINC000015415407	568828514	/nfs/dbraw/zinc/82/85/14/568828514.db2.gz	ODRXSBVPJSKGLQ-LJQANCHMSA-N	1	2	448.483	1.893	50	30	biogenic	IDEALO
C[C@]12CC[C@H]3[C@@H](CC[C@]4(O)C[C@H](O)CC[C@]34/C=[NH+]/CCO)[C@]1(O)CC[C@H]2C1=CC(=O)OC1	ZINC000253530403	569283748	/nfs/dbraw/zinc/28/37/48/569283748.db2.gz	ADHLLVLYTWRLEA-HASHLZBASA-N	1	2	447.572	1.762	50	30	biogenic	IDEALO
COc1ccc(C(=O)N2CC[NH+](Cc3ccc(C#N)cc3)CC2)cc1S(=O)(=O)N(C)C	ZINC000013062739	569308440	/nfs/dbraw/zinc/30/84/40/569308440.db2.gz	OLPCXAKAJFRBKL-UHFFFAOYSA-N	1	2	442.541	1.775	50	30		IDEALO
C=CCN(CC=C)C(=O)CSc1nnc([C@H](CC)[NH+](C)C)n1CCN1CCOCC1	ZINC000058157150	518764306	/nfs/dbraw/zinc/76/43/06/518764306.db2.gz	IVHQDFYQGNLQPG-SFHVURJKSA-N	1	2	436.626	1.916	50	30		IDEALO
C=CCN(CC=C)C(=O)CSc1nnc([C@@H](CC)[NH+](C)C)n1CCN1CCOCC1	ZINC000058157151	518764494	/nfs/dbraw/zinc/76/44/94/518764494.db2.gz	IVHQDFYQGNLQPG-GOSISDBHSA-N	1	2	436.626	1.916	50	30		IDEALO
C=CC[NH+]1CCN(Cc2nc(Cn3ccn4nc(-c5ccccc5)cc4c3=O)no2)CC1	ZINC000065235957	518866312	/nfs/dbraw/zinc/86/63/12/518866312.db2.gz	HLLFLKYNWUKGPO-UHFFFAOYSA-N	1	2	431.500	1.898	50	30		IDEALO
C=CCn1c(SCC(=O)N2CC[NH+](C)CC2)nnc1[C@@H](C)NC(=O)c1ccccc1F	ZINC000012851154	519203090	/nfs/dbraw/zinc/20/30/90/519203090.db2.gz	SRKPCJNOJNGGRE-OAHLLOKOSA-N	1	2	446.552	1.960	50	30		IDEALO
Cc1ncc(C(=O)C2=C(O)C(=O)N(CCC[NH+]3CCOCC3)[C@@H]2c2cccnc2)c(C)n1	ZINC000013691861	527222623	/nfs/dbraw/zinc/22/26/23/527222623.db2.gz	WAVCCDNMFHJCMJ-HXUWFJFHSA-N	1	2	437.500	1.789	50	30		IDEALO
Cc1nn(C)c(C)c1C(=O)C1=C(O)C(=O)N(CCC[NH+]2CCOCC2)[C@H]1c1ccncc1	ZINC000013691654	527605613	/nfs/dbraw/zinc/60/56/13/527605613.db2.gz	AOWBECPZZFAVTH-FQEVSTJZSA-N	1	2	439.516	1.733	50	30		IDEALO
C=CCNC(=O)N1CCO[C@@H](CN(CC[NH+]2CCOCC2)C(=O)c2ccc(C)cc2)C1	ZINC000034692238	555805011	/nfs/dbraw/zinc/80/50/11/555805011.db2.gz	NVXALDGQZGVTMK-NRFANRHFSA-N	1	2	430.549	1.366	50	30		IDEALO
N#Cc1ccc(C[NH+]2CCN(CC(=O)NC(=O)Nc3ccc4c(c3)OCCO4)CC2)cc1	ZINC000032665108	556417117	/nfs/dbraw/zinc/41/71/17/556417117.db2.gz	HIFMLNIAUKXLGF-UHFFFAOYSA-N	1	2	435.484	1.795	50	30		IDEALO
Cc1ccc(-c2noc(CCC[NH+]3CCN(S(=O)(=O)N(C)CCC#N)CC3)n2)cc1	ZINC000032916579	556615352	/nfs/dbraw/zinc/61/53/52/556615352.db2.gz	ONLWAQXVTIHBGG-UHFFFAOYSA-N	1	2	432.550	1.686	50	30		IDEALO
Cc1n[nH]c(C)c1C(=O)C1=C(O)C(=O)N(CCC[NH+]2CCOCC2)[C@@H]1c1ccccn1	ZINC000013727632	556720411	/nfs/dbraw/zinc/72/04/11/556720411.db2.gz	SYKXENKKJSGWHO-LJQANCHMSA-N	1	2	425.489	1.722	50	30		IDEALO
COc1ccc(C(=O)C2C(=O)C(=O)N(CC[NH+](C)C)[C@]23c2ccccc2N(C)C3=O)cc1	ZINC000024192977	557140328	/nfs/dbraw/zinc/14/03/28/557140328.db2.gz	ZDAMGFAMKBELGG-XMMPIXPASA-N	1	2	435.480	1.966	50	30		IDEALO
COc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@]23c2ccccc2N(C)C3=O)cc1	ZINC000024192977	557140331	/nfs/dbraw/zinc/14/03/31/557140331.db2.gz	ZDAMGFAMKBELGG-XMMPIXPASA-N	1	2	435.480	1.966	50	30		IDEALO
NC(=[NH2+])NN=Cc1cc(I)c(O)c(I)c1	ZINC000098087430	557233585	/nfs/dbraw/zinc/23/35/85/557233585.db2.gz	CWBIAMJDVMDYQH-DXNYSGJVSA-N	1	2	429.987	1.418	50	30		IDEALO
Cc1nn(C)c(C)c1C(=O)C1=C(O)C(=O)N(CCC[NH+]2CCOCC2)[C@@H]1c1ccccn1	ZINC000102736580	557369179	/nfs/dbraw/zinc/36/91/79/557369179.db2.gz	FOHOJFNURZHUIY-YDJIHCHBSA-N	1	2	439.516	1.576	50	30		IDEALO
Cc1n[nH]c(C)c1C(=O)C1=C(O)C(=O)N(CCC[NH+]2CCOCC2)[C@@H]1c1ccccn1	ZINC000102739645	557380567	/nfs/dbraw/zinc/38/05/67/557380567.db2.gz	WZOZDLNFHXZSTM-LFVOPCPISA-N	1	2	425.489	1.566	50	30		IDEALO
Cc1n[nH]c(C)c1C(=O)C1=C(O)C(=O)N(CCC[NH+]2CCOCC2)[C@H]1c1cccnc1	ZINC000102753177	557383424	/nfs/dbraw/zinc/38/34/24/557383424.db2.gz	NPWPUTIDUINSLN-WOOAAIBNSA-N	1	2	425.489	1.566	50	30		IDEALO
CO[C@@H]1O[C@@H]2CO[C@H](c3ccccc3)O[C@@H]2[C@@H](OS(C)(=O)=O)[C@H]1[NH2+]Cc1ccccc1	ZINC000008659937	569256659	/nfs/dbraw/zinc/25/66/59/569256659.db2.gz	PWNMKXZTEXGGMG-GPHILITQSA-N	1	2	449.525	1.975	50	30		IDEALO
CSc1nc(N2CCN(CC[NH+]3CCOCC3)CC2)c2c(c1C#N)CC(C)(C)OC2	ZINC000095477410	569373232	/nfs/dbraw/zinc/37/32/32/569373232.db2.gz	HNFNGDZRVDQHFB-UHFFFAOYSA-N	1	2	431.606	1.981	50	30		IDEALO
N#Cc1ccc(C[NH+]2CCN(C(=O)c3nc(N4CCOCC4)ncc3Cl)CC2)cc1	ZINC000040123100	569489694	/nfs/dbraw/zinc/48/96/94/569489694.db2.gz	WNBNQLCYMDCECX-UHFFFAOYSA-N	1	2	426.908	1.796	50	30		IDEALO
C=CCOC[C@H](O)C[N@@H+](CCOC)Cc1nc(=O)c2c(C)c(C(=O)OCC)sc2[nH]1	ZINC000036207185	518992017	/nfs/dbraw/zinc/99/20/17/518992017.db2.gz	DQRILHVRCNYJEM-CQSZACIVSA-N	1	2	439.534	1.482	50	30		IDEALO
C=CCOC[C@H](O)C[N@H+](CCOC)Cc1nc(=O)c2c(C)c(C(=O)OCC)sc2[nH]1	ZINC000036207185	518992021	/nfs/dbraw/zinc/99/20/21/518992021.db2.gz	DQRILHVRCNYJEM-CQSZACIVSA-N	1	2	439.534	1.482	50	30		IDEALO
Cc1cc(C)n(CC(=O)Nc2ccc(C(=O)NCC[NH+]3CCOCC3)cc2)c(=O)c1C#N	ZINC000021354715	524511051	/nfs/dbraw/zinc/51/10/51/524511051.db2.gz	OLBVVIDBSXVQID-UHFFFAOYSA-N	1	2	437.500	1.038	50	30		IDEALO
Cc1c(C)c(S(=O)(=O)NC(=[NH2+])NCCC[C@@H]([NH3+])C(=O)[O-])c(C)c2c1OC(C)(C)CC2	ZINC000002526294	525677697	/nfs/dbraw/zinc/67/76/97/525677697.db2.gz	USJFAMZEBZRDAJ-OAHLLOKOSA-N	1	2	440.566	1.501	50	30		IDEALO
Cc1c(C)n(Cc2ccccc2)c(NC(=O)CN2CC[NH+](CC(=O)N(C)C)CC2)c1C#N	ZINC000032797315	556363968	/nfs/dbraw/zinc/36/39/68/556363968.db2.gz	BSZXLCHCDLFORT-UHFFFAOYSA-N	1	2	436.560	1.669	50	30		IDEALO
COc1cccc(C(=O)N=C(NCC[NH+]2CCOCC2)Nc2ccc3c(c2)OCO3)c1	ZINC000046140693	557041956	/nfs/dbraw/zinc/04/19/56/557041956.db2.gz	LIBDWTKATYPRRQ-UHFFFAOYSA-N	1	2	426.473	1.954	50	30		IDEALO
Cc1nn(C)c(C)c1C(=O)C1=C(O)C(=O)N(CCC[NH+]2CCOCC2)[C@@H]1c1cccnc1	ZINC000102752088	557383060	/nfs/dbraw/zinc/38/30/60/557383060.db2.gz	QSDZZFZZKMVZKL-YDJIHCHBSA-N	1	2	439.516	1.576	50	30		IDEALO
O=C(c1ccccc1)N1CCN(CC#CC[NH+]2CCN(C(=O)c3ccccc3)CC2)CC1	ZINC000170607360	569144152	/nfs/dbraw/zinc/14/41/52/569144152.db2.gz	WSJJATUQCAKSNT-UHFFFAOYSA-N	1	2	430.552	1.906	50	30		IDEALO
C=CCn1c(=O)c2ccc(C(=O)N3CCC[N@@H+](CC(=O)NC(C)C)CC3)cc2[nH]c1=S	ZINC000029022105	569424417	/nfs/dbraw/zinc/42/44/17/569424417.db2.gz	HZLVDKJYXLVGFB-UHFFFAOYSA-N	1	2	443.573	1.544	50	30		IDEALO
C=CCn1c(=O)c2ccc(C(=O)N3CCC[N@H+](CC(=O)NC(C)C)CC3)cc2[nH]c1=S	ZINC000029022105	569424419	/nfs/dbraw/zinc/42/44/19/569424419.db2.gz	HZLVDKJYXLVGFB-UHFFFAOYSA-N	1	2	443.573	1.544	50	30		IDEALO
N#Cc1ccc(C[NH+]2CCN(C(=O)CNC(=O)c3cnc4ccccc4c3O)CC2)cc1	ZINC000040122806	569489652	/nfs/dbraw/zinc/48/96/52/569489652.db2.gz	KIZODKGWQNXFCO-UHFFFAOYSA-N	1	2	429.480	1.474	50	30		IDEALO