smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
C[C@@H]([NH2+]CC#Cc1ccccc1)c1cccc(-n2cc[nH+]c2)c1	ZINC000192172377	337303569	/nfs/dbraw/zinc/30/35/69/337303569.db2.gz	VGJRSXSQBOOTJJ-QGZVFWFLSA-N	2	2	301.393	3.575	10	30		DHEELP
Cc1cc(NC2CC[NH+](Cc3ccccc3)CC2)c(C#N)c(C)[nH+]1	ZINC000301651740	336320927	/nfs/dbraw/zinc/32/09/27/336320927.db2.gz	GKGHRIATBSQQMI-UHFFFAOYSA-N	2	2	320.440	3.647	10	30		DHEELP
Cc1cc(NC[C@H](c2ccccc2)[NH+]2CCCC2)c(C#N)c(C)[nH+]1	ZINC000301769567	336328643	/nfs/dbraw/zinc/32/86/43/336328643.db2.gz	IPTIVNOBZJXOIE-HXUWFJFHSA-N	2	2	320.440	3.819	10	30		DHEELP
C=CCCCCC[NH+]1CC[C@H](C[N@@H+](C)Cc2scnc2C)C1	ZINC000195254466	335104787	/nfs/dbraw/zinc/10/47/87/335104787.db2.gz	SCCWYFQUKCDUNP-QGZVFWFLSA-N	2	2	321.534	3.952	10	30		DHEELP
C=CCCCCC[NH+]1CC[C@H](C[N@H+](C)Cc2scnc2C)C1	ZINC000195254466	335104788	/nfs/dbraw/zinc/10/47/88/335104788.db2.gz	SCCWYFQUKCDUNP-QGZVFWFLSA-N	2	2	321.534	3.952	10	30		DHEELP
C=CCCCCC[N@H+]1CC[C@H](C[NH+](C)Cc2scnc2C)C1	ZINC000195254466	335104789	/nfs/dbraw/zinc/10/47/89/335104789.db2.gz	SCCWYFQUKCDUNP-QGZVFWFLSA-N	2	2	321.534	3.952	10	30		DHEELP
C=CCCCCC[N@@H+]1CC[C@H](C[NH+](C)Cc2scnc2C)C1	ZINC000195254466	335104790	/nfs/dbraw/zinc/10/47/90/335104790.db2.gz	SCCWYFQUKCDUNP-QGZVFWFLSA-N	2	2	321.534	3.952	10	30		DHEELP
C[C@@H](C[N@H+](C)Cc1ccccc1)[NH2+][C@@H](C)c1cccc(C#N)c1	ZINC000182174535	333037279	/nfs/dbraw/zinc/03/72/79/333037279.db2.gz	XQJUBLVSSGERQG-IRXDYDNUSA-N	2	2	307.441	3.729	10	30		DHEELP
C[C@@H](C[N@@H+](C)Cc1ccccc1)[NH2+][C@@H](C)c1cccc(C#N)c1	ZINC000182174535	333037281	/nfs/dbraw/zinc/03/72/81/333037281.db2.gz	XQJUBLVSSGERQG-IRXDYDNUSA-N	2	2	307.441	3.729	10	30		DHEELP
Cc1ccc([C@H](C)[NH2+]C2CC[NH+](Cc3ccc(C#N)cc3)CC2)o1	ZINC000181409988	337183988	/nfs/dbraw/zinc/18/39/88/337183988.db2.gz	KJDGXLDKQTXLDJ-INIZCTEOSA-N	2	2	323.440	3.775	10	30		DHEELP
N#C[C@@H]1CCC[C@H]([NH2+]C[C@@H]2CCCC[N@@H+]2Cc2ccccc2)C1	ZINC000248900620	341389784	/nfs/dbraw/zinc/38/97/84/341389784.db2.gz	ULDBGMHKFWBHOX-AABGKKOBSA-N	2	2	311.473	3.713	10	30		DHEELP
N#C[C@@H]1CCC[C@H]([NH2+]C[C@@H]2CCCC[N@H+]2Cc2ccccc2)C1	ZINC000248900620	341389785	/nfs/dbraw/zinc/38/97/85/341389785.db2.gz	ULDBGMHKFWBHOX-AABGKKOBSA-N	2	2	311.473	3.713	10	30		DHEELP
C[C@@H]([NH2+]Cc1ccc(F)cc1C#N)c1cccc(-n2cc[nH+]c2)c1	ZINC000180662312	337177047	/nfs/dbraw/zinc/17/70/47/337177047.db2.gz	FLRZKWAIFTVGDB-CQSZACIVSA-N	2	2	320.371	3.734	10	30		DHEELP
C[C@H]([NH2+]CC#Cc1ccccc1)c1cccc(-n2cc[nH+]c2)c1	ZINC000192172371	337303675	/nfs/dbraw/zinc/30/36/75/337303675.db2.gz	VGJRSXSQBOOTJJ-KRWDZBQOSA-N	2	2	301.393	3.575	10	30		DHEELP
C=CCCCCC[NH+]1CC[C@@H](C[N@@H+](C)Cc2scnc2C)C1	ZINC000195254452	335104818	/nfs/dbraw/zinc/10/48/18/335104818.db2.gz	SCCWYFQUKCDUNP-KRWDZBQOSA-N	2	2	321.534	3.952	10	30		DHEELP
C=CCCCCC[NH+]1CC[C@@H](C[N@H+](C)Cc2scnc2C)C1	ZINC000195254452	335104819	/nfs/dbraw/zinc/10/48/19/335104819.db2.gz	SCCWYFQUKCDUNP-KRWDZBQOSA-N	2	2	321.534	3.952	10	30		DHEELP
C=CCCCCC[N@H+]1CC[C@@H](C[NH+](C)Cc2scnc2C)C1	ZINC000195254452	335104820	/nfs/dbraw/zinc/10/48/20/335104820.db2.gz	SCCWYFQUKCDUNP-KRWDZBQOSA-N	2	2	321.534	3.952	10	30		DHEELP
C=CCCCCC[N@@H+]1CC[C@@H](C[NH+](C)Cc2scnc2C)C1	ZINC000195254452	335104821	/nfs/dbraw/zinc/10/48/21/335104821.db2.gz	SCCWYFQUKCDUNP-KRWDZBQOSA-N	2	2	321.534	3.952	10	30		DHEELP
C[C@H]([NH2+]Cc1ccc(F)cc1C#N)c1cccc(-n2cc[nH+]c2)c1	ZINC000180662295	337177036	/nfs/dbraw/zinc/17/70/36/337177036.db2.gz	FLRZKWAIFTVGDB-AWEZNQCLSA-N	2	2	320.371	3.734	10	30		DHEELP
N#C[C@@H]1CCC[C@@H]([NH2+]C[C@@H]2CCCC[N@@H+]2Cc2ccccc2)C1	ZINC000248900630	341389800	/nfs/dbraw/zinc/38/98/00/341389800.db2.gz	ULDBGMHKFWBHOX-AQNXPRMDSA-N	2	2	311.473	3.713	10	30		DHEELP
N#C[C@@H]1CCC[C@@H]([NH2+]C[C@@H]2CCCC[N@H+]2Cc2ccccc2)C1	ZINC000248900630	341389801	/nfs/dbraw/zinc/38/98/01/341389801.db2.gz	ULDBGMHKFWBHOX-AQNXPRMDSA-N	2	2	311.473	3.713	10	30		DHEELP
N#C[C@@H]1CCC[C@@H]([NH2+]C[C@H]2CCCC[N@@H+]2Cc2ccccc2)C1	ZINC000248900645	341389821	/nfs/dbraw/zinc/38/98/21/341389821.db2.gz	ULDBGMHKFWBHOX-VAMGGRTRSA-N	2	2	311.473	3.713	10	30		DHEELP
N#C[C@@H]1CCC[C@@H]([NH2+]C[C@H]2CCCC[N@H+]2Cc2ccccc2)C1	ZINC000248900645	341389822	/nfs/dbraw/zinc/38/98/22/341389822.db2.gz	ULDBGMHKFWBHOX-VAMGGRTRSA-N	2	2	311.473	3.713	10	30		DHEELP
CCc1[nH+]ccn1[C@@H]1CCC[N@@H+]([C@H](C)c2cccc(C#N)c2)C1	ZINC000249414032	341397397	/nfs/dbraw/zinc/39/73/97/341397397.db2.gz	YPBRYABSRKXRLI-CRAIPNDOSA-N	2	2	308.429	3.715	10	30		DHEELP
CCc1[nH+]ccn1[C@@H]1CCC[N@H+]([C@H](C)c2cccc(C#N)c2)C1	ZINC000249414032	341397398	/nfs/dbraw/zinc/39/73/98/341397398.db2.gz	YPBRYABSRKXRLI-CRAIPNDOSA-N	2	2	308.429	3.715	10	30		DHEELP
C[C@@H](C[N@H+](C)Cc1ccccc1)[NH2+][C@@H](C)c1ccc(C#N)cc1	ZINC000182173307	333037266	/nfs/dbraw/zinc/03/72/66/333037266.db2.gz	MTNSPKMOZFONGT-IRXDYDNUSA-N	2	2	307.441	3.729	10	30		DHEELP
C[C@@H](C[N@@H+](C)Cc1ccccc1)[NH2+][C@@H](C)c1ccc(C#N)cc1	ZINC000182173307	333037268	/nfs/dbraw/zinc/03/72/68/333037268.db2.gz	MTNSPKMOZFONGT-IRXDYDNUSA-N	2	2	307.441	3.729	10	30		DHEELP
C=CC[NH+]1CCC([NH2+][C@@H](Cc2ccccc2OC)C(C)C)CC1	ZINC000177913303	337158894	/nfs/dbraw/zinc/15/88/94/337158894.db2.gz	WXXVIIMFYMDWTB-IBGZPJMESA-N	2	2	316.489	3.502	10	30		DHEELP
Cc1ccc([C@@H](C)[NH2+]C2CC[NH+](Cc3ccc(C#N)cc3)CC2)o1	ZINC000181409968	337183992	/nfs/dbraw/zinc/18/39/92/337183992.db2.gz	KJDGXLDKQTXLDJ-MRXNPFEDSA-N	2	2	323.440	3.775	10	30		DHEELP
C[C@@H]([NH2+]Cc1ccc(F)c(C#N)c1)c1cccc(-n2cc[nH+]c2)c1	ZINC000189890888	340540814	/nfs/dbraw/zinc/54/08/14/340540814.db2.gz	ZQYMSQJFDQJNPS-CQSZACIVSA-N	2	2	320.371	3.734	10	30		DHEELP
N#C[C@@H]1CCC[C@H]([NH2+]C[C@H]2CCCC[N@@H+]2Cc2ccccc2)C1	ZINC000248900638	341389855	/nfs/dbraw/zinc/38/98/55/341389855.db2.gz	ULDBGMHKFWBHOX-HSALFYBXSA-N	2	2	311.473	3.713	10	30		DHEELP
N#C[C@@H]1CCC[C@H]([NH2+]C[C@H]2CCCC[N@H+]2Cc2ccccc2)C1	ZINC000248900638	341389856	/nfs/dbraw/zinc/38/98/56/341389856.db2.gz	ULDBGMHKFWBHOX-HSALFYBXSA-N	2	2	311.473	3.713	10	30		DHEELP
CCc1[nH+]ccn1[C@H]1CCC[N@@H+]([C@H](C)c2cccc(C#N)c2)C1	ZINC000249414036	341397466	/nfs/dbraw/zinc/39/74/66/341397466.db2.gz	YPBRYABSRKXRLI-QAPCUYQASA-N	2	2	308.429	3.715	10	30		DHEELP
CCc1[nH+]ccn1[C@H]1CCC[N@H+]([C@H](C)c2cccc(C#N)c2)C1	ZINC000249414036	341397467	/nfs/dbraw/zinc/39/74/67/341397467.db2.gz	YPBRYABSRKXRLI-QAPCUYQASA-N	2	2	308.429	3.715	10	30		DHEELP
Cc1cc(NCCCC[N@H+]2CCCC[C@@H]2C)c(C#N)c(C)[nH+]1	ZINC000301791076	336330016	/nfs/dbraw/zinc/33/00/16/336330016.db2.gz	QUXNKNSJRACUDF-HNNXBMFYSA-N	2	2	300.450	3.637	10	30		DHEELP
Cc1cc(NCCCC[N@@H+]2CCCC[C@@H]2C)c(C#N)c(C)[nH+]1	ZINC000301791076	336330017	/nfs/dbraw/zinc/33/00/17/336330017.db2.gz	QUXNKNSJRACUDF-HNNXBMFYSA-N	2	2	300.450	3.637	10	30		DHEELP
C=CC[NH+]1CCC([NH2+][C@H](Cc2ccccc2OC)C(C)C)CC1	ZINC000177913289	337158939	/nfs/dbraw/zinc/15/89/39/337158939.db2.gz	WXXVIIMFYMDWTB-LJQANCHMSA-N	2	2	316.489	3.502	10	30		DHEELP
Cc1cc(NCCCC[N@H+]2CCCC[C@H]2C)c(C#N)c(C)[nH+]1	ZINC000301791077	336330045	/nfs/dbraw/zinc/33/00/45/336330045.db2.gz	QUXNKNSJRACUDF-OAHLLOKOSA-N	2	2	300.450	3.637	10	30		DHEELP
Cc1cc(NCCCC[N@@H+]2CCCC[C@H]2C)c(C#N)c(C)[nH+]1	ZINC000301791077	336330046	/nfs/dbraw/zinc/33/00/46/336330046.db2.gz	QUXNKNSJRACUDF-OAHLLOKOSA-N	2	2	300.450	3.637	10	30		DHEELP
C[C@@H]([NH2+]Cc1cc(C#N)cs1)c1cccc(-n2cc[nH+]c2)c1	ZINC000177707871	341924598	/nfs/dbraw/zinc/92/45/98/341924598.db2.gz	RCVTVWYFHYVMII-CYBMUJFWSA-N	2	2	308.410	3.656	10	30		DHEELP
Cc1cc(NCCC[N@@H+](C)Cc2ccccc2)c(C#N)c(C)[nH+]1	ZINC000301651753	336320907	/nfs/dbraw/zinc/32/09/07/336320907.db2.gz	GLBQTZASABLIBB-UHFFFAOYSA-N	2	2	308.429	3.504	10	30		DHEELP
Cc1cc(NCCC[N@H+](C)Cc2ccccc2)c(C#N)c(C)[nH+]1	ZINC000301651753	336320908	/nfs/dbraw/zinc/32/09/08/336320908.db2.gz	GLBQTZASABLIBB-UHFFFAOYSA-N	2	2	308.429	3.504	10	30		DHEELP
Cc1cc(NC[C@@H](c2ccccc2)[NH+]2CCCC2)c(C#N)c(C)[nH+]1	ZINC000301769565	336328697	/nfs/dbraw/zinc/32/86/97/336328697.db2.gz	IPTIVNOBZJXOIE-FQEVSTJZSA-N	2	2	320.440	3.819	10	30		DHEELP