smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
Cc1cc(C)c(NC(=O)C[n+]2ccc(/C=C/c3ccccc3)cc2)c(C)c1	ZINC000002684618	204050607	/nfs/dbraw/zinc/05/06/07/204050607.db2.gz	IJSWWAVGRBAFPF-MDZDMXLPSA-O	1	0	357.477	4.708	10	30		FJEERO
C=CC[N+]1([C@@H](C)Cc2ccccc2)CCN([C@@H](C)Cc2ccccc2)CC1	ZINC000008657374	717107182	/nfs/dbraw/zinc/10/71/82/717107182.db2.gz	ZXCQYMYIWVPOSK-GOTSBHOMSA-N	1	0	363.569	4.567	10	30		FJEERO
C=CCc1cc(C[NH2+]C23CC4CC(CC(C4)C2)C3)cc(OC)c1OCC	ZINC000013731131	210144590	/nfs/dbraw/zinc/14/45/90/210144590.db2.gz	FYLBKBJNVQMAKI-UHFFFAOYSA-N	1	0	355.522	4.881	10	30		FJEERO
C=CCOc1ccc(CNCCC[NH+](CCCC)CCCC)cc1OC	ZINC000013733649	210143557	/nfs/dbraw/zinc/14/35/57/210143557.db2.gz	OXDLKYKUATZYHW-UHFFFAOYSA-N	1	0	362.558	4.642	10	30		FJEERO
CC(=O)C(=C(Nc1ccccc1)SCc1ccccc1)[n+]1ccccc1	ZINC000040570386	211748263	/nfs/dbraw/zinc/74/82/63/211748263.db2.gz	XYIVTXIBHKSKJG-UHFFFAOYSA-O	1	0	361.490	4.735	10	30		FJEERO
Cc1c(-c2ccccc2)cnn1C1CC[NH+](Cc2cccc(C#N)c2)CC1	ZINC000000838761	210279173	/nfs/dbraw/zinc/27/91/73/210279173.db2.gz	FBJIUWHTOIOHGN-UHFFFAOYSA-N	1	0	356.473	4.567	10	30		FJEERO
C[C@@H](C(=O)Nc1ccccc1Cc1ccccc1)[N+](C)(C)C1CCCC1	ZINC000029415471	717119473	/nfs/dbraw/zinc/11/94/73/717119473.db2.gz	GLOTVOAZZWVDPY-SFHVURJKSA-O	1	0	351.514	4.623	10	30		FJEERO
CCCCCCCCCCC[N+](CCO)(CCO)Cc1ccccc1	ZINC000095858952	717140588	/nfs/dbraw/zinc/14/05/88/717140588.db2.gz	KROUHNGENLTKPH-UHFFFAOYSA-N	1	0	350.567	4.519	10	30		FJEERO
CCCCCCCCCC[N+](Cc1ccccc1)(C[C@@H](C)O)C[C@@H](C)O	ZINC000111404645	717148073	/nfs/dbraw/zinc/14/80/73/717148073.db2.gz	BKWLVKJERIKGGK-FGZHOGPDSA-N	1	0	364.594	4.906	10	30		FJEERO
C[N+](C)(CC(=O)Nc1ccccc1Sc1ccccc1)C1CCCC1	ZINC000007760149	717106088	/nfs/dbraw/zinc/10/60/88/717106088.db2.gz	FRCUYFNNBLNQEX-UHFFFAOYSA-O	1	0	355.527	4.795	10	30		FJEERO
CCCCCCCCCC[N@+](Cc1ccccc1)(C[C@@H](C)O)C[C@H](C)O	ZINC000256088323	717176144	/nfs/dbraw/zinc/17/61/44/717176144.db2.gz	BKWLVKJERIKGGK-FIDNPTQWSA-N	1	0	364.594	4.906	10	30		FJEERO
C=CCNC(=O)[C@H]1CC[C@H](c2ccccc2)[N@H+](Cc2cccc(Cl)c2)C1	ZINC000034739919	210170751	/nfs/dbraw/zinc/17/07/51/210170751.db2.gz	RCIVQIMQNVDILX-PZJWPPBQSA-N	1	0	368.908	4.596	10	30		FJEERO
CCCCCCCCCCCCCCC/C=C/C(=O)NCC[NH2+]CCO	ZINC000100050675	222232718	/nfs/dbraw/zinc/23/27/18/222232718.db2.gz	UJAJTVMCLPKTRI-WUKNDPDISA-N	1	0	368.606	4.722	10	30		FJEERO
C=CCNC(=O)[C@H]1CC[C@H](c2ccc(CC)cc2)[N@@H+](Cc2ccccc2)C1	ZINC000034711531	570532702	/nfs/dbraw/zinc/53/27/02/570532702.db2.gz	HNALNIBZMMCPBV-XZOQPEGZSA-N	1	0	362.517	4.505	10	30		FJEERO
C[C@@H](C(=O)Nc1ccc(Oc2ccccc2)cc1)[N+](C)(C)C1CCCC1	ZINC000024156033	717113540	/nfs/dbraw/zinc/11/35/40/717113540.db2.gz	LRIDDOQCAGPHNW-KRWDZBQOSA-O	1	0	353.486	4.825	10	30		FJEERO
Cc1ccc2[nH+]c(C)cc(NC(=NC(C)(C)C)Nc3nccs3)c2c1	ZINC000029568979	210242099	/nfs/dbraw/zinc/24/20/99/210242099.db2.gz	CUXVMFZKLYARIV-UHFFFAOYSA-N	1	0	353.495	4.796	10	30		FJEERO
Cc1noc(C2CC2)c1NC(=O)[C@@]12CCC[C@@H]1C[N@H+](Cc1ccccc1)C2	ZINC000328602979	571323811	/nfs/dbraw/zinc/32/38/11/571323811.db2.gz	DOJQBILOWLFOTA-XMSQKQJNSA-N	1	0	365.477	4.751	10	30		FJEERO
CCCCCOC(=O)C[N+]1(C/C=C(\C)Cc2ccccc2)CCCCC1	ZINC000031560534	717119929	/nfs/dbraw/zinc/11/99/29/717119929.db2.gz	OLVADDHUZOVQSR-KGENOOAVSA-N	1	0	358.546	4.910	10	30		FJEERO
CCC1([C@@](O)(C#CC[N@H+](C)Cc2ccccc2)c2ccccc2)CCCC1	ZINC000096194493	571334851	/nfs/dbraw/zinc/33/48/51/571334851.db2.gz	XXLBJUXYKDWFIV-RUZDIDTESA-N	1	0	361.529	4.980	10	30		FJEERO
C[C@H](C(=O)Nc1ccccc1Oc1ccccc1)[N+](C)(C)C1CCCC1	ZINC000029415497	717119213	/nfs/dbraw/zinc/11/92/13/717119213.db2.gz	OBNZXMMWAXGHQQ-QGZVFWFLSA-O	1	0	353.486	4.825	10	30		FJEERO
C[N+](C)(CC(=O)Nc1cc(Cl)c(Cl)cc1Cl)C1CCCC1	ZINC000007760729	717106031	/nfs/dbraw/zinc/10/60/31/717106031.db2.gz	YTAHSKLDORTIIE-UHFFFAOYSA-O	1	0	350.697	4.604	10	30		FJEERO
C=CCNC(=O)[C@H]1CC[C@@H](c2ccccc2)[N@H+](Cc2cccc(Cl)c2)C1	ZINC000034739921	210169530	/nfs/dbraw/zinc/16/95/30/210169530.db2.gz	RCIVQIMQNVDILX-FPOVZHCZSA-N	1	0	368.908	4.596	10	30		FJEERO
C=CCNC(=O)[C@@H]1CC[C@H](c2ccc(CC)cc2)[N@@H+](Cc2ccccc2)C1	ZINC000034711533	210169327	/nfs/dbraw/zinc/16/93/27/210169327.db2.gz	HNALNIBZMMCPBV-DHIUTWEWSA-N	1	0	362.517	4.505	10	30		FJEERO
CSc1cccc(N(C)C(=[NH2+])Nc2cc(SC)ccc2Cl)c1	ZINC000005423063	571271113	/nfs/dbraw/zinc/27/11/13/571271113.db2.gz	JHVHEDNLONERHY-UHFFFAOYSA-N	1	0	351.928	4.866	10	30	investigational	FJEERO
C[C@@H](C(=O)Nc1ccccc1Oc1ccccc1)[N+](C)(C)C1CCCC1	ZINC000029415494	717119328	/nfs/dbraw/zinc/11/93/28/717119328.db2.gz	OBNZXMMWAXGHQQ-KRWDZBQOSA-O	1	0	353.486	4.825	10	30		FJEERO
C=CC[N+]1([C@H](C)Cc2ccccc2)CCN([C@@H](C)Cc2ccccc2)CC1	ZINC000008657375	717106800	/nfs/dbraw/zinc/10/68/00/717106800.db2.gz	ZXCQYMYIWVPOSK-XZOQPEGZSA-N	1	0	363.569	4.567	10	30		FJEERO
CCCOC(=O)C[N+]1(C/C=C(\C)Cc2ccccc2Cl)CCCCC1	ZINC000033956882	717123401	/nfs/dbraw/zinc/12/34/01/717123401.db2.gz	RRVXQDOXXJWDEX-WOJGMQOQSA-N	1	0	364.937	4.783	10	30		FJEERO
C=CCC(O)(CC=C)c1ccc(C[N@@H+](CCOC)Cc2ccccc2C)o1	ZINC000036203149	571245013	/nfs/dbraw/zinc/24/50/13/571245013.db2.gz	VJJZWSMDAUIYIX-UHFFFAOYSA-N	1	0	369.505	4.576	10	30		FJEERO
N#CC1CC[NH+](C2CCN(c3cccc(-c4ccc(F)cc4)c3)CC2)CC1	ZINC000063834488	136132974	/nfs/dbraw/zinc/13/29/74/136132974.db2.gz	XQKFZODCEQBZOP-UHFFFAOYSA-N	1	0	363.480	4.697	10	30		FJEERO
C=CCNC(=O)[C@@H]1CC[C@@H](c2ccc(CC)cc2)[N@@H+](Cc2ccccc2)C1	ZINC000034711532	570532513	/nfs/dbraw/zinc/53/25/13/570532513.db2.gz	HNALNIBZMMCPBV-PKTZIBPZSA-N	1	0	362.517	4.505	10	30		FJEERO
C[C@@H](C(=O)Nc1ccc(Cl)cc1C(F)(F)F)[N+](C)(C)C1CCCC1	ZINC000015457925	717112379	/nfs/dbraw/zinc/11/23/79/717112379.db2.gz	IOFKQAHXSVAXJV-NSHDSACASA-O	1	0	363.831	4.705	10	30		FJEERO
Cc1cccc(Oc2ccc(NC(=O)C[N+](C)(C)C3CCCC3)cc2)c1	ZINC000029413980	717118301	/nfs/dbraw/zinc/11/83/01/717118301.db2.gz	CDERDGHAOBYQDG-UHFFFAOYSA-O	1	0	353.486	4.745	10	30		FJEERO
CCCCCCCCCC[N+](Cc1ccccc1)(C[C@H](C)O)C[C@H](C)O	ZINC000111404651	717148127	/nfs/dbraw/zinc/14/81/27/717148127.db2.gz	BKWLVKJERIKGGK-VXKWHMMOSA-N	1	0	364.594	4.906	10	30		FJEERO
C[C@H](C(=O)Nc1ccc(Cl)cc1C(F)(F)F)[N+](C)(C)C1CCCC1	ZINC000015457926	717112305	/nfs/dbraw/zinc/11/23/05/717112305.db2.gz	IOFKQAHXSVAXJV-LLVKDONJSA-O	1	0	363.831	4.705	10	30		FJEERO
C[N+]1(C)C/C(=C\C=C\c2ccccc2)C(=O)/C(=C\C=C\c2ccccc2)C1	ZINC000038310926	208202383	/nfs/dbraw/zinc/20/23/83/208202383.db2.gz	BWGCJHMLEDGPST-PHCIDVEDSA-N	1	0	356.489	4.925	10	30		FJEERO
CCCCCCCC/C=C\CCCCCCCC(=O)NCC[NH2+]CCO	ZINC000100049589	222232937	/nfs/dbraw/zinc/23/29/37/222232937.db2.gz	NCMWZIWWCKZTJY-KTKRTIGZSA-N	1	0	368.606	4.722	10	30		FJEERO
C=C(C)C(O)(C(=C)C)c1ccc(C[N@@H+](CCOC)Cc2ccc(C)cc2)o1	ZINC000036157178	571243846	/nfs/dbraw/zinc/24/38/46/571243846.db2.gz	ALUQSIJPJLXROE-UHFFFAOYSA-N	1	0	369.505	4.576	10	30		FJEERO
Cc1cc(C(=O)C[N+](C)(C)C2CCCC2)c(C)n1CCc1ccccc1	ZINC000007760404	717106187	/nfs/dbraw/zinc/10/61/87/717106187.db2.gz	CBWGJMYXVCZEQX-UHFFFAOYSA-N	1	0	353.530	4.549	10	30		FJEERO
C[C@H](C(=O)Nc1ccc(Oc2ccccc2)cc1)[N+](C)(C)C1CCCC1	ZINC000024156037	717113476	/nfs/dbraw/zinc/11/34/76/717113476.db2.gz	LRIDDOQCAGPHNW-QGZVFWFLSA-O	1	0	353.486	4.825	10	30		FJEERO
C=CCNC(=O)[C@H]1CC[C@@H](c2ccc(CC)cc2)[N@@H+](Cc2ccccc2)C1	ZINC000034711530	220760188	/nfs/dbraw/zinc/76/01/88/220760188.db2.gz	HNALNIBZMMCPBV-GOTSBHOMSA-N	1	0	362.517	4.505	10	30		FJEERO
N#CC1CC[NH+](C2CCN(c3ccc(-c4cccc(F)c4)cc3)CC2)CC1	ZINC000063847192	136133085	/nfs/dbraw/zinc/13/30/85/136133085.db2.gz	BDSNQNHNCHISKC-UHFFFAOYSA-N	1	0	363.480	4.697	10	30		FJEERO
C[N+](C)(CC(=O)N(Cc1ccc(F)cc1)C1CCCCC1)C1CCCC1	ZINC000078679436	717135314	/nfs/dbraw/zinc/13/53/14/717135314.db2.gz	XYNFSXFOZKJQTQ-UHFFFAOYSA-N	1	0	361.525	4.506	10	30		FJEERO
C=CCNC(=O)[C@@H]1CC[C@@H](c2ccccc2)[N@H+](Cc2cccc(Cl)c2)C1	ZINC000034739920	570550496	/nfs/dbraw/zinc/55/04/96/570550496.db2.gz	RCIVQIMQNVDILX-CTNGQTDRSA-N	1	0	368.908	4.596	10	30		FJEERO
C=CCNC(=O)[C@@H]1CC[C@H](c2ccccc2)[N@H+](Cc2cccc(Cl)c2)C1	ZINC000034739918	570550701	/nfs/dbraw/zinc/55/07/01/570550701.db2.gz	RCIVQIMQNVDILX-TZIWHRDSSA-N	1	0	368.908	4.596	10	30		FJEERO
C=C[C@H]1C[N@@H+]2CC[C@H]1C[C@@H]2CN(Cc1cccs1)Cc1cccs1	ZINC000020462749	120046836	/nfs/dbraw/zinc/04/68/36/120046836.db2.gz	GBYPPGKXLXIXJL-OKZBNKHCSA-N	1	0	358.576	4.708	10	30		FJEERO
N#CC1CC[NH+](C2CCN(c3cccc(-c4cccc(F)c4)c3)CC2)CC1	ZINC000023398301	136152941	/nfs/dbraw/zinc/15/29/41/136152941.db2.gz	HKJFEIXMRWBJRW-UHFFFAOYSA-N	1	0	363.480	4.697	10	30		FJEERO
C[C@H](C(=O)Nc1ccccc1Cc1ccccc1)[N+](C)(C)C1CCCC1	ZINC000029415474	717119162	/nfs/dbraw/zinc/11/91/62/717119162.db2.gz	GLOTVOAZZWVDPY-GOSISDBHSA-O	1	0	351.514	4.623	10	30		FJEERO
Cc1ccc(Oc2ccccc2NC(=O)C[N+](C)(C)C2CCCC2)cc1	ZINC000029414881	717119041	/nfs/dbraw/zinc/11/90/41/717119041.db2.gz	HASDLAXDWVATSO-UHFFFAOYSA-O	1	0	353.486	4.745	10	30		FJEERO
CCCCCCC[N@H+](CC)CCCCc1ccc(NS(C)(=O)=O)cc1	ZINC000043845622	208309358	/nfs/dbraw/zinc/30/93/58/208309358.db2.gz	DOAVYLWNNKCAPE-UHFFFAOYSA-N	1	0	368.587	4.673	10	30		FJEERO
C=CC[N@H+](Cc1ccc(C)s1)Cc1ccc2cc(NC(C)=O)ccc2n1	ZINC000055359214	518779216	/nfs/dbraw/zinc/77/92/16/518779216.db2.gz	NTEBVGJQPSHRSD-UHFFFAOYSA-N	1	0	365.502	4.751	10	30		FJEERO
CC[N+](CC)(CC)CC#Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1	ZINC000002557786	219449755	/nfs/dbraw/zinc/44/97/55/219449755.db2.gz	QVCNKWMYAGIFFD-UHFFFAOYSA-N	1	0	352.342	4.952	10	30		FJEERO
CCCCCCCCCCCCCCCCCC(=O)NCC[NH2+]CCO	ZINC000100049051	209208588	/nfs/dbraw/zinc/20/85/88/209208588.db2.gz	KWTFEBYZFYIHFO-UHFFFAOYSA-N	1	0	370.622	4.946	10	30		FJEERO
CCC1([C@](O)(C#CC[N@H+](C)Cc2ccccc2)c2ccccc2)CCCC1	ZINC000096194494	571334856	/nfs/dbraw/zinc/33/48/56/571334856.db2.gz	XXLBJUXYKDWFIV-VWLOTQADSA-N	1	0	361.529	4.980	10	30		FJEERO
Cc1cc(C(=O)C[N+](C)(C)C2CCCC2)c(C)n1-c1ccc(C)c(C)c1	ZINC000007760301	717106220	/nfs/dbraw/zinc/10/62/20/717106220.db2.gz	ZOTXUCMHGJQHNC-UHFFFAOYSA-N	1	0	353.530	4.913	10	30		FJEERO