smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
C=CCn1cc(C[NH+]2CCN(c3cc(C(C)C)[nH+]c(C)n3)CC2)c(C)n1	ZINC000065451653	506303362	/nfs/dbraw/zinc/30/33/62/506303362.db2.gz	MAUUPXQAQDOUGL-UHFFFAOYSA-N	2	2	354.502	2.922	50	30		FFEALP
OCC#Cc1csc(C[NH+]2CCN(c3[nH+]ccc4ccccc43)CC2)c1	ZINC000065403518	132305668	/nfs/dbraw/zinc/30/56/68/132305668.db2.gz	ZAPCBEICMHSXDT-UHFFFAOYSA-N	2	2	363.486	2.962	50	30		FFEALP
C=CCOc1c(Cl)cc(C[NH2+]CCC[NH+]2CCOCC2)cc1OC	ZINC000002860655	519003579	/nfs/dbraw/zinc/00/35/79/519003579.db2.gz	GWTPJCPHTVWZLQ-UHFFFAOYSA-N	2	2	354.878	2.725	50	30		FFEALP
N#Cc1ccc(C[NH+]2CCC([N@@H+]3CCC[C@H](C(=O)NC4CC4)C3)CC2)cc1	ZINC000071750164	507711089	/nfs/dbraw/zinc/71/10/89/507711089.db2.gz	QHLZYFAKGPYYSO-IBGZPJMESA-N	2	2	366.509	2.513	50	30		FFEALP
N#Cc1ccc(C[NH+]2CCC([N@H+]3CCC[C@H](C(=O)NC4CC4)C3)CC2)cc1	ZINC000071750164	507711101	/nfs/dbraw/zinc/71/11/01/507711101.db2.gz	QHLZYFAKGPYYSO-IBGZPJMESA-N	2	2	366.509	2.513	50	30		FFEALP
C[NH+](C)CCCn1cc[nH+]c1C1CCN(C(=O)c2cccc(C#N)c2)CC1	ZINC000095385062	508182013	/nfs/dbraw/zinc/18/20/13/508182013.db2.gz	CZHZSEKCXKKZGV-UHFFFAOYSA-N	2	2	365.481	2.726	50	30		FFEALP
COc1ccccc1C[NH+]1CCC([NH2+]Cc2cc(C#N)n(C)c2C)CC1	ZINC000058023031	205248114	/nfs/dbraw/zinc/24/81/14/205248114.db2.gz	JVYCEOZSJRFCLK-UHFFFAOYSA-N	2	2	352.482	2.968	50	30		FFEALP
Cn1c(C[NH+]2CCCC2)nnc1C1CC[NH+](Cc2cccc(C#N)c2)CC1	ZINC000077321862	508300646	/nfs/dbraw/zinc/30/06/46/508300646.db2.gz	DUWYSWUDINJWIR-UHFFFAOYSA-N	2	2	364.497	2.662	50	30		FFEALP
C=C(Cl)Cn1c(=O)c(C[NH2+]CCn2cc[nH+]c2)cc2ccc(F)cc21	ZINC000011912000	727812535	/nfs/dbraw/zinc/81/25/35/727812535.db2.gz	LYLKFVNRXPJRSL-UHFFFAOYSA-N	2	2	360.820	2.879	50	30		FFEALP
Cc1c(C[NH2+][C@H](C)CC[NH+]2CCN(c3ccccc3)CC2)cc(C#N)n1C	ZINC000058007722	136130352	/nfs/dbraw/zinc/13/03/52/136130352.db2.gz	NULUEPMTNLYVHI-GOSISDBHSA-N	2	2	365.525	2.896	50	30		FFEALP
N#Cc1ccc(N2CC[NH+](Cc3ccc(C[NH+]4CCCC4)s3)CC2)nc1	ZINC000065394751	506293045	/nfs/dbraw/zinc/29/30/45/506293045.db2.gz	JXYSJMAOZXQMSA-UHFFFAOYSA-N	2	2	367.522	2.933	50	30		FFEALP
N#Cc1cccc(C[NH+]2CCC([N@@H+]3CCC[C@H](C(=O)NC4CC4)C3)CC2)c1	ZINC000071764752	507714428	/nfs/dbraw/zinc/71/44/28/507714428.db2.gz	FEJDWYURQHZYMN-IBGZPJMESA-N	2	2	366.509	2.513	50	30		FFEALP
N#Cc1cccc(C[NH+]2CCC([N@H+]3CCC[C@H](C(=O)NC4CC4)C3)CC2)c1	ZINC000071764752	507714436	/nfs/dbraw/zinc/71/44/36/507714436.db2.gz	FEJDWYURQHZYMN-IBGZPJMESA-N	2	2	366.509	2.513	50	30		FFEALP
CN1CC[N@H+](Cc2cccn2-c2ccc(C#N)cc2)CC12CC[NH+](C)CC2	ZINC000067805039	507012901	/nfs/dbraw/zinc/01/29/01/507012901.db2.gz	SBSKKPKEZYUWDR-UHFFFAOYSA-N	2	2	363.509	2.561	50	30		FFEALP
CN1CC[N@@H+](Cc2cccn2-c2ccc(C#N)cc2)CC12CC[NH+](C)CC2	ZINC000067805039	507012906	/nfs/dbraw/zinc/01/29/06/507012906.db2.gz	SBSKKPKEZYUWDR-UHFFFAOYSA-N	2	2	363.509	2.561	50	30		FFEALP
C[NH+]1CCC2(CC1)CN(Cc1cccn1-c1ccc(C#N)cc1)CC[N@@H+]2C	ZINC000067805039	507012909	/nfs/dbraw/zinc/01/29/09/507012909.db2.gz	SBSKKPKEZYUWDR-UHFFFAOYSA-N	2	2	363.509	2.561	50	30		FFEALP
C[NH+]1CCC2(CC1)CN(Cc1cccn1-c1ccc(C#N)cc1)CC[N@H+]2C	ZINC000067805039	507012915	/nfs/dbraw/zinc/01/29/15/507012915.db2.gz	SBSKKPKEZYUWDR-UHFFFAOYSA-N	2	2	363.509	2.561	50	30		FFEALP
N#CC1CC[NH+](Cc2ccccc2OCCCC[NH+]2CCOCC2)CC1	ZINC000215518570	526440207	/nfs/dbraw/zinc/44/02/07/526440207.db2.gz	FKLNRUFOKPGDQP-UHFFFAOYSA-N	2	2	357.498	2.913	50	30		FFEALP
N#Cc1ccc(C[NH+]2CCC([N@@H+]3CCC[C@@H](C(=O)NC4CC4)C3)CC2)cc1	ZINC000071750165	221362304	/nfs/dbraw/zinc/36/23/04/221362304.db2.gz	QHLZYFAKGPYYSO-LJQANCHMSA-N	2	2	366.509	2.513	50	30		FFEALP
N#Cc1ccc(C[NH+]2CCC([N@H+]3CCC[C@@H](C(=O)NC4CC4)C3)CC2)cc1	ZINC000071750165	221362307	/nfs/dbraw/zinc/36/23/07/221362307.db2.gz	QHLZYFAKGPYYSO-LJQANCHMSA-N	2	2	366.509	2.513	50	30		FFEALP
N#C[C@@H]1CCC[N@H+](Cc2cccc(OCCCC[NH+]3CCOCC3)c2)C1	ZINC000215114960	526500352	/nfs/dbraw/zinc/50/03/52/526500352.db2.gz	NOOJAJKJPOASHD-FQEVSTJZSA-N	2	2	357.498	2.913	50	30		FFEALP
N#C[C@@H]1CCC[N@@H+](Cc2cccc(OCCCC[NH+]3CCOCC3)c2)C1	ZINC000215114960	526500358	/nfs/dbraw/zinc/50/03/58/526500358.db2.gz	NOOJAJKJPOASHD-FQEVSTJZSA-N	2	2	357.498	2.913	50	30		FFEALP
C#Cc1ccc(C[NH+]2CCC([NH+]3CCC(C(=O)NC4CC4)CC3)CC2)cc1	ZINC000012718493	1014939184	/nfs/dbraw/zinc/93/91/84/1014939184.db2.gz	ZMSMMKYYFAESKC-UHFFFAOYSA-N	2	2	365.521	2.623	50	30		FFEALP
CC(C)(O)C#Cc1ccc(C[N@@H+]2CC[C@@H]([NH+]3CCCCCC3)[C@H](O)C2)cc1	ZINC000011878377	210139572	/nfs/dbraw/zinc/13/95/72/210139572.db2.gz	GHFMSYVQLVGHPD-FGZHOGPDSA-N	2	2	370.537	2.620	50	30		FFEALP
CC(C)(O)C#Cc1ccc(C[N@H+]2CC[C@@H]([NH+]3CCCCCC3)[C@H](O)C2)cc1	ZINC000011878377	210139576	/nfs/dbraw/zinc/13/95/76/210139576.db2.gz	GHFMSYVQLVGHPD-FGZHOGPDSA-N	2	2	370.537	2.620	50	30		FFEALP
Cc1cc(C)c(C#N)c(N2CCC[C@H](c3[nH+]ccn3CC[NH+](C)C)C2)n1	ZINC000095357981	132207399	/nfs/dbraw/zinc/20/73/99/132207399.db2.gz	GBWHDVPWCJYCGP-KRWDZBQOSA-N	2	2	352.486	2.712	50	30		FFEALP
C#CC[NH+]1CCC(C(=O)N2CC[NH+]([C@@H](C)c3ccccc3Cl)CC2)CC1	ZINC000058203372	210074565	/nfs/dbraw/zinc/07/45/65/210074565.db2.gz	UGPBBZSWZJNDLV-KRWDZBQOSA-N	2	2	373.928	2.890	50	30		FFEALP
CCn1c(C[NH+](C)C)nnc1C1CC[NH+](Cc2cccc(C#N)c2)CC1	ZINC000077536603	508329990	/nfs/dbraw/zinc/32/99/90/508329990.db2.gz	HTSLVPACJVNTKP-UHFFFAOYSA-N	2	2	352.486	2.611	50	30		FFEALP
COc1cccc(C[NH+]2CCC([NH2+]Cc3cc(C#N)n(C)c3C)CC2)c1	ZINC000058060449	507368557	/nfs/dbraw/zinc/36/85/57/507368557.db2.gz	HWERPHTYDQXEFS-UHFFFAOYSA-N	2	2	352.482	2.968	50	30		FFEALP
Cn1c(C[NH+]2CCCC2)nnc1[C@@H]1CCC[N@H+](Cc2cccc(C#N)c2)C1	ZINC000072423270	507787867	/nfs/dbraw/zinc/78/78/67/507787867.db2.gz	UJQOKGKUMRKTEG-LJQANCHMSA-N	2	2	364.497	2.662	50	30		FFEALP
Cn1c(C[NH+]2CCCC2)nnc1[C@@H]1CCC[N@@H+](Cc2cccc(C#N)c2)C1	ZINC000072423270	507787870	/nfs/dbraw/zinc/78/78/70/507787870.db2.gz	UJQOKGKUMRKTEG-LJQANCHMSA-N	2	2	364.497	2.662	50	30		FFEALP
Cn1c(C[NH+]2CCCC2)nnc1C1CC[NH+](Cc2ccccc2C#N)CC1	ZINC000077519743	508327170	/nfs/dbraw/zinc/32/71/70/508327170.db2.gz	DJTYBPHUAKRRTJ-UHFFFAOYSA-N	2	2	364.497	2.662	50	30		FFEALP
C[NH+](C)CCCn1cc[nH+]c1C1CCN(C(=O)c2ccc(C#N)cc2)CC1	ZINC000095382128	508181359	/nfs/dbraw/zinc/18/13/59/508181359.db2.gz	NRYPKDQDHRJZGW-UHFFFAOYSA-N	2	2	365.481	2.726	50	30		FFEALP
C[NH+](C)CCCn1cc[nH+]c1[C@H]1CCCN(C(=O)c2cccc(C#N)c2)C1	ZINC000095371444	508178522	/nfs/dbraw/zinc/17/85/22/508178522.db2.gz	CIRZWQDCZMHHNC-IBGZPJMESA-N	2	2	365.481	2.726	50	30		FFEALP
C[NH+]1CCC(CNc2ccc([N+](=O)[O-])cc2C#N)([NH+]2CCCCC2)CC1	ZINC000095962010	508200259	/nfs/dbraw/zinc/20/02/59/508200259.db2.gz	XGBHBOYRZPOARS-UHFFFAOYSA-N	2	2	357.458	2.829	50	30		FFEALP
C=CCC1(OC)CCN(C(=O)[C@H]2C[N@@H+](C)C[C@@H]2c2[nH]c(CC)[nH+]c2C)CC1	ZINC000072165866	507767649	/nfs/dbraw/zinc/76/76/49/507767649.db2.gz	CPPFRYXGKWTRJR-IRXDYDNUSA-N	2	2	374.529	2.509	50	30		FFEALP
C=CCC1(OC)CCN(C(=O)[C@H]2C[N@H+](C)C[C@@H]2c2[nH]c(CC)[nH+]c2C)CC1	ZINC000072165866	507767653	/nfs/dbraw/zinc/76/76/53/507767653.db2.gz	CPPFRYXGKWTRJR-IRXDYDNUSA-N	2	2	374.529	2.509	50	30		FFEALP
CC1CCN(C(=O)CO[NH+]=C(N)c2ccccc2C[NH+]2CCCCC2)CC1	ZINC000070036591	520979096	/nfs/dbraw/zinc/97/90/96/520979096.db2.gz	IRASFPXMEWJOMC-UHFFFAOYSA-N	2	2	372.513	2.568	50	30		FFEALP
C[NH+](C)Cc1nnc(C2CC[NH+](Cc3cccc(C#N)c3)CC2)n1C1CC1	ZINC000082145892	521937774	/nfs/dbraw/zinc/93/77/74/521937774.db2.gz	VQSSBJQSYHMPOV-UHFFFAOYSA-N	2	2	364.497	2.926	50	30		FFEALP
C=C(C)CNC(=O)c1cccc(OC2CC[NH+](C3CC[NH+](C)CC3)CC2)c1	ZINC000019223726	507160674	/nfs/dbraw/zinc/16/06/74/507160674.db2.gz	JUKOQQAKUKMTIS-UHFFFAOYSA-N	2	2	371.525	2.930	50	30		FFEALP
C[NH+](C)Cc1nnc(C2CC[NH+](Cc3ccccc3C#N)CC2)n1C1CC1	ZINC000082137073	521937904	/nfs/dbraw/zinc/93/79/04/521937904.db2.gz	VWQULQWZIXWAPP-UHFFFAOYSA-N	2	2	364.497	2.926	50	30		FFEALP
Cc1cc(N2CC[NH+](CCOc3ccc(C#N)cc3)CC2)nc(C(C)C)[nH+]1	ZINC000027545956	507664113	/nfs/dbraw/zinc/66/41/13/507664113.db2.gz	BHSVALFZCWEKGH-UHFFFAOYSA-N	2	2	365.481	2.981	50	30		FFEALP
N#CC1(NC(=O)[C@@H]2CCn3c[nH+]cc3C2)CC[NH+](Cc2ccccc2)CC1	ZINC000329250237	512013340	/nfs/dbraw/zinc/01/33/40/512013340.db2.gz	UEHIXXRKJUXROC-GOSISDBHSA-N	2	2	363.465	2.960	50	30		FFEALP
N#CC1(NC(=O)[C@H]2CCn3c[nH+]cc3C2)CC[NH+](Cc2ccccc2)CC1	ZINC000329250238	512013459	/nfs/dbraw/zinc/01/34/59/512013459.db2.gz	UEHIXXRKJUXROC-SFHVURJKSA-N	2	2	363.465	2.960	50	30		FFEALP
C[NH+](C)C1(C#N)CCN(C(=O)C2(C)CC[NH+](Cc3ccccc3)CC2)CC1	ZINC000225410926	524034932	/nfs/dbraw/zinc/03/49/32/524034932.db2.gz	ARTFKQULZHRUMD-UHFFFAOYSA-N	2	2	368.525	2.735	50	30		FFEALP
C=CCOc1ccccc1C[NH+]1CCC(c2nnc(C[NH+](C)C)n2C)CC1	ZINC000077378512	519069845	/nfs/dbraw/zinc/06/98/45/519069845.db2.gz	UBSNSGHJSXDKEQ-UHFFFAOYSA-N	2	2	369.513	2.821	50	30		FFEALP
Cn1c(C[NH+]2CCCC2)nnc1[C@H]1CCC[N@H+](Cc2cccc(C#N)c2)C1	ZINC000072423271	507787890	/nfs/dbraw/zinc/78/78/90/507787890.db2.gz	UJQOKGKUMRKTEG-IBGZPJMESA-N	2	2	364.497	2.662	50	30		FFEALP
Cn1c(C[NH+]2CCCC2)nnc1[C@H]1CCC[N@@H+](Cc2cccc(C#N)c2)C1	ZINC000072423271	507787892	/nfs/dbraw/zinc/78/78/92/507787892.db2.gz	UJQOKGKUMRKTEG-IBGZPJMESA-N	2	2	364.497	2.662	50	30		FFEALP
N#Cc1cccnc1N1CC[NH+](Cc2cc(C[NH+]3CCCC3)cs2)CC1	ZINC000220432613	132275939	/nfs/dbraw/zinc/27/59/39/132275939.db2.gz	OMASTLIZQTXTLZ-UHFFFAOYSA-N	2	2	367.522	2.933	50	30		FFEALP
Cc1ccc[nH+]c1N1CC[NH+](Cc2ccc(C#CC(C)(C)O)s2)CC1	ZINC000067714699	506987897	/nfs/dbraw/zinc/98/78/97/506987897.db2.gz	BXZIWPGOAATBJE-UHFFFAOYSA-N	2	2	355.507	2.896	50	30		FFEALP
C[NH+](C)CCn1cc[nH+]c1C1CCN(C(=O)Nc2cccc(C#N)c2)CC1	ZINC000091807569	508014284	/nfs/dbraw/zinc/01/42/84/508014284.db2.gz	ALROMYASPGXDEX-UHFFFAOYSA-N	2	2	366.469	2.728	50	30		FFEALP
C[NH+](C)CCCn1cc[nH+]c1[C@@H]1CCCN(C(=O)c2cccc(C#N)c2)C1	ZINC000095371443	508178511	/nfs/dbraw/zinc/17/85/11/508178511.db2.gz	CIRZWQDCZMHHNC-LJQANCHMSA-N	2	2	365.481	2.726	50	30		FFEALP
CC1CCN(C(=O)CO[NH+]=C(N)c2cccc(C[NH+]3CCCCC3)c2)CC1	ZINC000069977806	520979572	/nfs/dbraw/zinc/97/95/72/520979572.db2.gz	DKEPXDWDPLOKLE-UHFFFAOYSA-N	2	2	372.513	2.568	50	30		FFEALP
Cc1cc(C)c(C#N)c(N2CCC[C@@H](c3[nH+]ccn3CC[NH+](C)C)C2)n1	ZINC000095357982	132207572	/nfs/dbraw/zinc/20/75/72/132207572.db2.gz	GBWHDVPWCJYCGP-QGZVFWFLSA-N	2	2	352.486	2.712	50	30		FFEALP
C[NH+](C)CCNc1nc(Cl)c(C#N)c2c1C[N@H+](Cc1ccccc1)CC2	ZINC000022864358	211368882	/nfs/dbraw/zinc/36/88/82/211368882.db2.gz	DJMKKINNBJZVPY-UHFFFAOYSA-N	2	2	369.900	2.560	50	30		FFEALP
C[NH+](C)CCNc1nc(Cl)c(C#N)c2c1C[N@@H+](Cc1ccccc1)CC2	ZINC000022864358	211368886	/nfs/dbraw/zinc/36/88/86/211368886.db2.gz	DJMKKINNBJZVPY-UHFFFAOYSA-N	2	2	369.900	2.560	50	30		FFEALP
NC(=O)c1cccc(CO[NH+]=C(N)c2ccccc2C[NH+]2CCCCC2)c1	ZINC000070006962	527082168	/nfs/dbraw/zinc/08/21/68/527082168.db2.gz	BOYVBGGKIVFTFL-UHFFFAOYSA-N	2	2	366.465	2.609	50	30		FFEALP
N#Cc1cccc(C[NH+]2CCC([N@@H+]3CCC[C@@H](C(=O)NC4CC4)C3)CC2)c1	ZINC000071764753	221371426	/nfs/dbraw/zinc/37/14/26/221371426.db2.gz	FEJDWYURQHZYMN-LJQANCHMSA-N	2	2	366.509	2.513	50	30		FFEALP
N#Cc1cccc(C[NH+]2CCC([N@H+]3CCC[C@@H](C(=O)NC4CC4)C3)CC2)c1	ZINC000071764753	221371428	/nfs/dbraw/zinc/37/14/28/221371428.db2.gz	FEJDWYURQHZYMN-LJQANCHMSA-N	2	2	366.509	2.513	50	30		FFEALP
CC(C)c1cccc(N2CC[NH+](Cc3cc(C#CCO)cs3)CC2)[nH+]1	ZINC000067947533	519841516	/nfs/dbraw/zinc/84/15/16/519841516.db2.gz	PGMLNQAGLBRFQL-UHFFFAOYSA-N	2	2	355.507	2.933	50	30		FFEALP
N#Cc1cccnc1N1CC[NH+](C[C@@H]2CC[N@H+](Cc3ccccc3)C2)CC1	ZINC000252497536	132292938	/nfs/dbraw/zinc/29/29/38/132292938.db2.gz	QKBMFQQDSACRQL-FQEVSTJZSA-N	2	2	361.493	2.597	50	30		FFEALP
N#Cc1cccnc1N1CC[NH+](C[C@@H]2CC[N@@H+](Cc3ccccc3)C2)CC1	ZINC000252497536	132292939	/nfs/dbraw/zinc/29/29/39/132292939.db2.gz	QKBMFQQDSACRQL-FQEVSTJZSA-N	2	2	361.493	2.597	50	30		FFEALP
N#Cc1cccnc1N1CC[NH+](C[C@H]2CC[N@H+](Cc3ccccc3)C2)CC1	ZINC000252497537	132293019	/nfs/dbraw/zinc/29/30/19/132293019.db2.gz	QKBMFQQDSACRQL-HXUWFJFHSA-N	2	2	361.493	2.597	50	30		FFEALP
N#Cc1cccnc1N1CC[NH+](C[C@H]2CC[N@@H+](Cc3ccccc3)C2)CC1	ZINC000252497537	132293020	/nfs/dbraw/zinc/29/30/20/132293020.db2.gz	QKBMFQQDSACRQL-HXUWFJFHSA-N	2	2	361.493	2.597	50	30		FFEALP
C#Cc1ccc(C[NH+]2CCC([NH+]3CCC(C(=O)NC(C)C)CC3)CC2)cc1	ZINC000012711853	506892437	/nfs/dbraw/zinc/89/24/37/506892437.db2.gz	VCWIOCFIBUCASA-UHFFFAOYSA-N	2	2	367.537	2.869	50	30		FFEALP
C[NH+](C)CCCn1cc[nH+]c1C1CCN(C(=O)c2ccccc2C#N)CC1	ZINC000095362938	508176887	/nfs/dbraw/zinc/17/68/87/508176887.db2.gz	PPSKLWBSBFGEIT-UHFFFAOYSA-N	2	2	365.481	2.726	50	30		FFEALP
Cc1c(C[NH2+][C@@H](C)CC[NH+]2CCN(c3ccccc3)CC2)cc(C#N)n1C	ZINC000058007718	136130336	/nfs/dbraw/zinc/13/03/36/136130336.db2.gz	NULUEPMTNLYVHI-SFHVURJKSA-N	2	2	365.525	2.896	50	30		FFEALP
N#C[C@H]1CCC[N@H+](Cc2cccc(OCCCC[NH+]3CCOCC3)c2)C1	ZINC000215114909	526513757	/nfs/dbraw/zinc/51/37/57/526513757.db2.gz	NOOJAJKJPOASHD-HXUWFJFHSA-N	2	2	357.498	2.913	50	30		FFEALP
N#C[C@H]1CCC[N@@H+](Cc2cccc(OCCCC[NH+]3CCOCC3)c2)C1	ZINC000215114909	526513759	/nfs/dbraw/zinc/51/37/59/526513759.db2.gz	NOOJAJKJPOASHD-HXUWFJFHSA-N	2	2	357.498	2.913	50	30		FFEALP