smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CC[NH+](CC)C[C@@H]1Cn2cc[nH+]c2CN(Cc2cccc(C#N)c2)C1	ZINC000096066912	276106589	/nfs/dbraw/zinc/10/65/89/276106589.db2.gz	NOKHQGFXXSAIMO-IBGZPJMESA-N	2	2	337.471	2.729	40	30		EFEBLP
Cc1cn2c([nH+]1)CC[C@@H]([NH2+]Cc1cn(C)nc1-c1ccc(C#N)cc1)C2	ZINC000097232516	472485326	/nfs/dbraw/zinc/48/53/26/472485326.db2.gz	NKBUEGUAKYYMMP-GOSISDBHSA-N	2	2	346.438	2.568	40	30		EFEBLP
C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](C[NH2+]CCc4c[nH+]c[nH]4)[C@H]3C[C@H]12	ZINC000003984920	210097426	/nfs/dbraw/zinc/09/74/26/210097426.db2.gz	LIPXWZPIPQPEAZ-HGJKNBTDSA-N	2	2	343.471	2.856	40	30	biogenic	EFEBLP
C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](C[NH2+]CCc4c[nH]c[nH+]4)[C@H]3C[C@H]12	ZINC000003984920	210097432	/nfs/dbraw/zinc/09/74/32/210097432.db2.gz	LIPXWZPIPQPEAZ-HGJKNBTDSA-N	2	2	343.471	2.856	40	30	biogenic	EFEBLP
CN(C(=[NH2+])NC[C@@H](c1cccc(C(F)(F)F)c1)[NH+](C)C)C1CC1	ZINC000183891250	474443408	/nfs/dbraw/zinc/44/34/08/474443408.db2.gz	XXSSFUNMJPMGSW-AWEZNQCLSA-N	2	2	328.382	2.717	40	30		EFEBLP
Cc1nn(C)cc1/C=[NH+]\CCCCCC/[NH+]=C\c1cn(C)nc1C	ZINC000004907114	527688930	/nfs/dbraw/zinc/68/89/30/527688930.db2.gz	QDTGZDHCSVCJAX-YZLQMOBTSA-N	2	2	328.464	2.869	40	30		EFEBLP
C[C@H](c1cccc(C#N)c1)[N@H+](C)C1CC[NH+](CCn2cccn2)CC1	ZINC000189873473	237342007	/nfs/dbraw/zinc/34/20/07/237342007.db2.gz	VBNSBHWTCBHYIT-QGZVFWFLSA-N	2	2	337.471	2.912	40	30		EFEBLP
C[C@H](c1cccc(C#N)c1)[N@@H+](C)C1CC[NH+](CCn2cccn2)CC1	ZINC000189873473	237342016	/nfs/dbraw/zinc/34/20/16/237342016.db2.gz	VBNSBHWTCBHYIT-QGZVFWFLSA-N	2	2	337.471	2.912	40	30		EFEBLP
C[C@H]1CC[N@H+](Cc2nnc(-c3ccc(C#N)cc3)o2)C[C@@H]1n1cc[nH+]c1	ZINC000096489089	544559714	/nfs/dbraw/zinc/55/97/14/544559714.db2.gz	XJQOULNWLMJKNW-YOEHRIQHSA-N	2	2	348.410	2.888	40	30		EFEBLP
C[C@H]1CC[N@@H+](Cc2nnc(-c3ccc(C#N)cc3)o2)C[C@@H]1n1cc[nH+]c1	ZINC000096489089	544559719	/nfs/dbraw/zinc/55/97/19/544559719.db2.gz	XJQOULNWLMJKNW-YOEHRIQHSA-N	2	2	348.410	2.888	40	30		EFEBLP
C[C@@H](c1cccc(C#N)c1)[N@H+](C)C1CC[NH+](CCn2cccn2)CC1	ZINC000189873453	534079449	/nfs/dbraw/zinc/07/94/49/534079449.db2.gz	VBNSBHWTCBHYIT-KRWDZBQOSA-N	2	2	337.471	2.912	40	30		EFEBLP
C[C@@H](c1cccc(C#N)c1)[N@@H+](C)C1CC[NH+](CCn2cccn2)CC1	ZINC000189873453	534079454	/nfs/dbraw/zinc/07/94/54/534079454.db2.gz	VBNSBHWTCBHYIT-KRWDZBQOSA-N	2	2	337.471	2.912	40	30		EFEBLP
CC[NH+](CC)C[C@H]1Cn2cc[nH+]c2CN(Cc2cccc(C#N)c2)C1	ZINC000096066913	284735255	/nfs/dbraw/zinc/73/52/55/284735255.db2.gz	NOKHQGFXXSAIMO-LJQANCHMSA-N	2	2	337.471	2.729	40	30		EFEBLP
C[C@H]1CC[N@H+](Cc2nnc(-c3ccc(C#N)cc3)o2)C[C@H]1n1cc[nH+]c1	ZINC000110700323	473171944	/nfs/dbraw/zinc/17/19/44/473171944.db2.gz	XJQOULNWLMJKNW-WMLDXEAASA-N	2	2	348.410	2.888	40	30		EFEBLP
C[C@H]1CC[N@@H+](Cc2nnc(-c3ccc(C#N)cc3)o2)C[C@H]1n1cc[nH+]c1	ZINC000110700323	473171949	/nfs/dbraw/zinc/17/19/49/473171949.db2.gz	XJQOULNWLMJKNW-WMLDXEAASA-N	2	2	348.410	2.888	40	30		EFEBLP
C[NH+]1CCN(/C=[NH+]/C2=NN(c3cccc(C(F)(F)F)c3)CC2)CC1	ZINC000003218859	1095442760	/nfs/dbraw/zinc/44/27/60/1095442760.db2.gz	GQTFFEULGUPLRB-UDWIEESQSA-N	2	2	339.365	2.505	40	30		EFEBLP
C=CCNC(=O)C[NH+]1CCC(c2[nH]c3cc(C)c(C)cc3[nH+]2)CC1	ZINC000012475078	211392343	/nfs/dbraw/zinc/39/23/43/211392343.db2.gz	KNDBTAYNKFITSD-UHFFFAOYSA-N	2	2	326.444	2.661	40	30		EFEBLP
CN(C)C(=[NH2+])NC[C@H](c1ccccc1)[N@@H+]1CCc2sccc2C1	ZINC000170903997	544863172	/nfs/dbraw/zinc/86/31/72/544863172.db2.gz	OWFGGXDWHLCUMG-MRXNPFEDSA-N	2	2	328.485	2.724	40	30		EFEBLP
CN(C)C(=[NH2+])NC[C@H](c1ccccc1)[N@H+]1CCc2sccc2C1	ZINC000170903997	544863176	/nfs/dbraw/zinc/86/31/76/544863176.db2.gz	OWFGGXDWHLCUMG-MRXNPFEDSA-N	2	2	328.485	2.724	40	30		EFEBLP
CN(C)/C=[NH+]\c1ncc2c3ccccc3n(CC[NH+](C)C)c2c1C#N	ZINC000036383739	472002227	/nfs/dbraw/zinc/00/22/27/472002227.db2.gz	YITHKOBKHNYAFH-XKZIYDEJSA-N	2	2	334.427	2.844	40	30		EFEBLP
C[C@H](c1cccc(C#N)c1)N1CC[NH+](C2C[C@H]3CC[C@@H](C2)[N@H+]3C)CC1	ZINC000189973769	474524689	/nfs/dbraw/zinc/52/46/89/474524689.db2.gz	MZQHSKBHMIRLQN-ZEDDUWKQSA-N	2	2	338.499	2.862	40	30		EFEBLP
C[C@H](c1cccc(C#N)c1)N1CC[NH+](C2C[C@H]3CC[C@@H](C2)[N@@H+]3C)CC1	ZINC000189973769	474524692	/nfs/dbraw/zinc/52/46/92/474524692.db2.gz	MZQHSKBHMIRLQN-ZEDDUWKQSA-N	2	2	338.499	2.862	40	30		EFEBLP
C[NH+]1CCN(c2ccc([N+](=O)[O-])cc2C=[NH+]Nc2ccccc2)CC1	ZINC000409006795	476974712	/nfs/dbraw/zinc/97/47/12/476974712.db2.gz	LADQZIQYDGAPNR-XMHGGMMESA-N	2	2	339.399	2.793	40	30		EFEBLP
C[C@@H](c1cccc(C#N)c1)N1CC[NH+](C2C[C@H]3CC[C@@H](C2)[N@H+]3C)CC1	ZINC000189973747	287142050	/nfs/dbraw/zinc/14/20/50/287142050.db2.gz	MZQHSKBHMIRLQN-XVSDAANHSA-N	2	2	338.499	2.862	40	30		EFEBLP
C[C@@H](c1cccc(C#N)c1)N1CC[NH+](C2C[C@H]3CC[C@@H](C2)[N@@H+]3C)CC1	ZINC000189973747	287142051	/nfs/dbraw/zinc/14/20/51/287142051.db2.gz	MZQHSKBHMIRLQN-XVSDAANHSA-N	2	2	338.499	2.862	40	30		EFEBLP
C[C@@H]1CC[N@H+](Cc2nnc(-c3ccc(C#N)cc3)o2)C[C@@H]1n1cc[nH+]c1	ZINC000096489088	544559153	/nfs/dbraw/zinc/55/91/53/544559153.db2.gz	XJQOULNWLMJKNW-PBHICJAKSA-N	2	2	348.410	2.888	40	30		EFEBLP
C[C@@H]1CC[N@@H+](Cc2nnc(-c3ccc(C#N)cc3)o2)C[C@@H]1n1cc[nH+]c1	ZINC000096489088	544559157	/nfs/dbraw/zinc/55/91/57/544559157.db2.gz	XJQOULNWLMJKNW-PBHICJAKSA-N	2	2	348.410	2.888	40	30		EFEBLP
C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@@H](C[NH2+]CCc4c[nH+]c[nH]4)[C@H]3C[C@H]12	ZINC000012661715	471789292	/nfs/dbraw/zinc/78/92/92/471789292.db2.gz	LIPXWZPIPQPEAZ-KWXDATOUSA-N	2	2	343.471	2.856	40	30	biogenic	EFEBLP
C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@@H](C[NH2+]CCc4c[nH]c[nH+]4)[C@H]3C[C@H]12	ZINC000012661715	471789307	/nfs/dbraw/zinc/78/93/07/471789307.db2.gz	LIPXWZPIPQPEAZ-KWXDATOUSA-N	2	2	343.471	2.856	40	30	biogenic	EFEBLP
C[NH+]=C(NCC(C1CC1)C1CC1)NC1CCN(c2cccc[nH+]2)CC1	ZINC000086484279	472287551	/nfs/dbraw/zinc/28/75/51/472287551.db2.gz	OJKOUIXDHDIOBA-UHFFFAOYSA-N	2	2	341.503	2.652	40	30		EFEBLP
C#CCC[NH+]1CCN(C(=O)c2ccc(C)c(Oc3cc[nH+]cc3)c2)CC1	ZINC000079361706	217216196	/nfs/dbraw/zinc/21/61/96/217216196.db2.gz	UIPYEVIUNSEPDR-UHFFFAOYSA-N	2	2	349.434	2.963	40	30		EFEBLP
N#Cc1cnc2ccccc2c1N1CC[NH+](CCCn2cc[nH+]c2)CC1	ZINC000096493057	473448864	/nfs/dbraw/zinc/44/88/64/473448864.db2.gz	HDYFABXHHRNPSD-UHFFFAOYSA-N	2	2	346.438	2.515	40	30		EFEBLP
C=CC[N@@H+]1C[C@@H]2C[NH+](Cc3ccco3)CCC[C@]2(C(=O)OCC)C1	ZINC000096055968	473278192	/nfs/dbraw/zinc/27/81/92/473278192.db2.gz	YYOZCXBIGADONR-LPHOPBHVSA-N	2	2	332.444	2.543	40	30		EFEBLP
C=CC[N@H+]1C[C@@H]2C[NH+](Cc3ccco3)CCC[C@]2(C(=O)OCC)C1	ZINC000096055968	473278198	/nfs/dbraw/zinc/27/81/98/473278198.db2.gz	YYOZCXBIGADONR-LPHOPBHVSA-N	2	2	332.444	2.543	40	30		EFEBLP
C=CC[NH+]1C[C@@H]2C[N@H+](Cc3ccco3)CCC[C@]2(C(=O)OCC)C1	ZINC000096055968	473278202	/nfs/dbraw/zinc/27/82/02/473278202.db2.gz	YYOZCXBIGADONR-LPHOPBHVSA-N	2	2	332.444	2.543	40	30		EFEBLP
C=CC[NH+]1C[C@@H]2C[N@@H+](Cc3ccco3)CCC[C@]2(C(=O)OCC)C1	ZINC000096055968	473278209	/nfs/dbraw/zinc/27/82/09/473278209.db2.gz	YYOZCXBIGADONR-LPHOPBHVSA-N	2	2	332.444	2.543	40	30		EFEBLP
C=CC[N@@H+]1C[C@@H]2C[NH+](Cc3ccc(C)o3)CCC[C@]2(C(=O)OCC)C1	ZINC000096055974	473280836	/nfs/dbraw/zinc/28/08/36/473280836.db2.gz	OGWMBNUWBOCFJO-PXNSSMCTSA-N	2	2	346.471	2.851	40	30		EFEBLP
C=CC[N@H+]1C[C@@H]2C[NH+](Cc3ccc(C)o3)CCC[C@]2(C(=O)OCC)C1	ZINC000096055974	473280842	/nfs/dbraw/zinc/28/08/42/473280842.db2.gz	OGWMBNUWBOCFJO-PXNSSMCTSA-N	2	2	346.471	2.851	40	30		EFEBLP
C=CC[NH+]1C[C@@H]2C[N@H+](Cc3ccc(C)o3)CCC[C@]2(C(=O)OCC)C1	ZINC000096055974	473280846	/nfs/dbraw/zinc/28/08/46/473280846.db2.gz	OGWMBNUWBOCFJO-PXNSSMCTSA-N	2	2	346.471	2.851	40	30		EFEBLP
C=CC[NH+]1C[C@@H]2C[N@@H+](Cc3ccc(C)o3)CCC[C@]2(C(=O)OCC)C1	ZINC000096055974	473280858	/nfs/dbraw/zinc/28/08/58/473280858.db2.gz	OGWMBNUWBOCFJO-PXNSSMCTSA-N	2	2	346.471	2.851	40	30		EFEBLP
C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@@H](C[NH2+]CCc4c[nH+]c[nH]4)[C@H]3C[C@@H]12	ZINC000012661714	471788894	/nfs/dbraw/zinc/78/88/94/471788894.db2.gz	LIPXWZPIPQPEAZ-ZMIKWESLSA-N	2	2	343.471	2.856	40	30	biogenic	EFEBLP
C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@@H](C[NH2+]CCc4c[nH]c[nH+]4)[C@H]3C[C@@H]12	ZINC000012661714	471788899	/nfs/dbraw/zinc/78/88/99/471788899.db2.gz	LIPXWZPIPQPEAZ-ZMIKWESLSA-N	2	2	343.471	2.856	40	30	biogenic	EFEBLP
Cc1cn2c([nH+]1)CC[C@H]([NH2+]Cc1cn(C)nc1-c1ccc(C#N)cc1)C2	ZINC000097232515	472485414	/nfs/dbraw/zinc/48/54/14/472485414.db2.gz	NKBUEGUAKYYMMP-SFHVURJKSA-N	2	2	346.438	2.568	40	30		EFEBLP
CN(C(=[NH2+])NC[C@H](c1cccc(C(F)(F)F)c1)[NH+](C)C)C1CC1	ZINC000183891269	474442420	/nfs/dbraw/zinc/44/24/20/474442420.db2.gz	XXSSFUNMJPMGSW-CQSZACIVSA-N	2	2	328.382	2.717	40	30		EFEBLP
C[NH+]=C(NCCc1cc[nH+]cc1C)NCc1coc(-c2ccccc2)n1	ZINC000096484692	473443106	/nfs/dbraw/zinc/44/31/06/473443106.db2.gz	WPFJDIPRKDQYDZ-UHFFFAOYSA-N	2	2	349.438	2.953	40	30		EFEBLP
CN(C)C(=[NH2+])NC[C@@H](c1ccccc1)[N@@H+]1CCc2sccc2C1	ZINC000170903994	544863041	/nfs/dbraw/zinc/86/30/41/544863041.db2.gz	OWFGGXDWHLCUMG-INIZCTEOSA-N	2	2	328.485	2.724	40	30		EFEBLP
CN(C)C(=[NH2+])NC[C@@H](c1ccccc1)[N@H+]1CCc2sccc2C1	ZINC000170903994	544863047	/nfs/dbraw/zinc/86/30/47/544863047.db2.gz	OWFGGXDWHLCUMG-INIZCTEOSA-N	2	2	328.485	2.724	40	30		EFEBLP
C=CC[N@@H+]1C[C@@H]2C[NH+](Cc3ccoc3)CCC[C@]2(C(=O)OCC)C1	ZINC000096055970	473281362	/nfs/dbraw/zinc/28/13/62/473281362.db2.gz	HFKWWBJILSKYNI-HKUYNNGSSA-N	2	2	332.444	2.543	40	30		EFEBLP
C=CC[N@H+]1C[C@@H]2C[NH+](Cc3ccoc3)CCC[C@]2(C(=O)OCC)C1	ZINC000096055970	473281365	/nfs/dbraw/zinc/28/13/65/473281365.db2.gz	HFKWWBJILSKYNI-HKUYNNGSSA-N	2	2	332.444	2.543	40	30		EFEBLP
C=CC[NH+]1C[C@@H]2C[N@H+](Cc3ccoc3)CCC[C@]2(C(=O)OCC)C1	ZINC000096055970	473281371	/nfs/dbraw/zinc/28/13/71/473281371.db2.gz	HFKWWBJILSKYNI-HKUYNNGSSA-N	2	2	332.444	2.543	40	30		EFEBLP
C=CC[NH+]1C[C@@H]2C[N@@H+](Cc3ccoc3)CCC[C@]2(C(=O)OCC)C1	ZINC000096055970	473281374	/nfs/dbraw/zinc/28/13/74/473281374.db2.gz	HFKWWBJILSKYNI-HKUYNNGSSA-N	2	2	332.444	2.543	40	30		EFEBLP
C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](C[NH2+]CCc4c[nH+]c[nH]4)[C@H]3C[C@@H]12	ZINC000003984919	471456958	/nfs/dbraw/zinc/45/69/58/471456958.db2.gz	LIPXWZPIPQPEAZ-BFMVXSJESA-N	2	2	343.471	2.856	40	30	biogenic	EFEBLP
C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](C[NH2+]CCc4c[nH]c[nH+]4)[C@H]3C[C@@H]12	ZINC000003984919	471456963	/nfs/dbraw/zinc/45/69/63/471456963.db2.gz	LIPXWZPIPQPEAZ-BFMVXSJESA-N	2	2	343.471	2.856	40	30	biogenic	EFEBLP
C=CCNC(=O)C[NH+]1CCC(Cn2c[nH+]c3cc(C)c(C)cc32)CC1	ZINC000038488547	213210344	/nfs/dbraw/zinc/21/03/44/213210344.db2.gz	GLRFSTYPTJIFDY-UHFFFAOYSA-N	2	2	340.471	2.667	40	30		EFEBLP
C[C@@H]1CC[N@H+](Cc2nnc(-c3ccc(C#N)cc3)o2)C[C@H]1n1cc[nH+]c1	ZINC000110700327	473172908	/nfs/dbraw/zinc/17/29/08/473172908.db2.gz	XJQOULNWLMJKNW-RHSMWYFYSA-N	2	2	348.410	2.888	40	30		EFEBLP
C[C@@H]1CC[N@@H+](Cc2nnc(-c3ccc(C#N)cc3)o2)C[C@H]1n1cc[nH+]c1	ZINC000110700327	473172913	/nfs/dbraw/zinc/17/29/13/473172913.db2.gz	XJQOULNWLMJKNW-RHSMWYFYSA-N	2	2	348.410	2.888	40	30		EFEBLP