smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
C#CCN1CCC(C(=O)N[C@H]2CCC[N@@H+](CC)C2)CC1	ZINC000065591949	348722874	/nfs/dbraw/zinc/72/28/74/348722874.db2.gz	FNTNQSJRULLCGO-HNNXBMFYSA-N	1	3	277.412	0.932	50	30		CCEAHO
C#CCN1CCC(C(=O)N[C@H]2CCC[N@H+](CC)C2)CC1	ZINC000065591949	348722877	/nfs/dbraw/zinc/72/28/77/348722877.db2.gz	FNTNQSJRULLCGO-HNNXBMFYSA-N	1	3	277.412	0.932	50	30		CCEAHO
O=C(C#CC1CCC[NH2+]C1)NC[C@H](O)c1ccc(F)cc1	ZINC000585136499	359251418	/nfs/dbraw/zinc/25/14/18/359251418.db2.gz	IICSHUCCYARWHM-WFASDCNBSA-N	1	3	290.338	0.978	50	30		CCEAHO
O=C(/C=N/[O-])NCCC[NH2+]CCCNCc1ccccc1	ZINC000002245651	388756658	/nfs/dbraw/zinc/75/66/58/388756658.db2.gz	OMMLZVSYYXAVBT-CPNJWEJPSA-N	1	3	292.383	0.722	50	30		CCEAHO
C=CCNC(NC[C@@H]1CN2CCC[C@H]2CO1)=[NH+]CCOC	ZINC000107483446	411699153	/nfs/dbraw/zinc/69/91/53/411699153.db2.gz	FIYQZHPBVPNMRQ-UONOGXRCSA-N	1	3	296.415	0.217	50	30		CCEAHO
CCN1CCC[C@H]1CNC(=[NH2+])NCc1cccnc1	ZINC000252540391	389265180	/nfs/dbraw/zinc/26/51/80/389265180.db2.gz	PIPJCSQNGZNDLC-ZDUSSCGKSA-N	1	3	261.373	0.970	50	30		CCEAHO
CCN1CCN(C[C@H](C)CNC(NC)=[NH+]C)CC1	ZINC000253415438	352535117	/nfs/dbraw/zinc/53/51/17/352535117.db2.gz	CTBCQAPJQPPSOX-GFCCVEGCSA-N	1	3	255.410	0.055	50	30		CCEAHO
CCN1CCC[C@@H]1CNC(=[NH2+])NCCCCOC	ZINC000170913830	350873130	/nfs/dbraw/zinc/87/31/30/350873130.db2.gz	WQFVCILDRPIXRQ-GFCCVEGCSA-N	1	3	256.394	0.802	50	30		CCEAHO
CCN1CCC[C@H]1CNC(=[NH2+])NC[C@H]1CCCO1	ZINC000255960468	389268909	/nfs/dbraw/zinc/26/89/09/389268909.db2.gz	FCHIMFOAKKOGHV-NWDGAFQWSA-N	1	3	254.378	0.554	50	30		CCEAHO
CC[C@H](C)NC(NC[C@@H]1CN2CCC[C@@H]2CO1)=[NH+]C	ZINC000071804066	348911782	/nfs/dbraw/zinc/91/17/82/348911782.db2.gz	GKWNTTRKECYQEF-YNEHKIRRSA-N	1	3	268.405	0.813	50	30		CCEAHO
CCN1CCC[C@H]1CNC(=[NH2+])NCCCCOC	ZINC000170913831	350873207	/nfs/dbraw/zinc/87/32/07/350873207.db2.gz	WQFVCILDRPIXRQ-LBPRGKRZSA-N	1	3	256.394	0.802	50	30		CCEAHO
C#CCN1CCC(C(=O)NC[C@@H]2CC[N@@H+](C3CC3)C2)CC1	ZINC000071889001	176291163	/nfs/dbraw/zinc/29/11/63/176291163.db2.gz	OKVURGIPOKCDSX-AWEZNQCLSA-N	1	3	289.423	0.932	50	30		CCEAHO
C#CCN1CCC(C(=O)NC[C@@H]2CC[N@H+](C3CC3)C2)CC1	ZINC000071889001	176291165	/nfs/dbraw/zinc/29/11/65/176291165.db2.gz	OKVURGIPOKCDSX-AWEZNQCLSA-N	1	3	289.423	0.932	50	30		CCEAHO
C=CCNC(=O)[C@@H](C)N(C)CC1CC[NH+](C[C@H](C)O)CC1	ZINC000106868738	389094437	/nfs/dbraw/zinc/09/44/37/389094437.db2.gz	NSQNCWCMEAGXCM-UONOGXRCSA-N	1	3	297.443	0.702	50	30		CCEAHO
O=C(C#CC1CCC[NH2+]C1)NC[C@@H](O)c1ccc(F)cc1	ZINC000585136497	359251569	/nfs/dbraw/zinc/25/15/69/359251569.db2.gz	IICSHUCCYARWHM-IUODEOHRSA-N	1	3	290.338	0.978	50	30		CCEAHO
CCN1CCC[C@@H]1CNC(=[NH2+])NC[C@@H]1CCCO1	ZINC000066244976	276170633	/nfs/dbraw/zinc/17/06/33/276170633.db2.gz	FCHIMFOAKKOGHV-NEPJUHHUSA-N	1	3	254.378	0.554	50	30		CCEAHO
CCN1CCC[C@H]1CNC(=[NH2+])NCc1ccccn1	ZINC000252489399	352516411	/nfs/dbraw/zinc/51/64/11/352516411.db2.gz	JQBJFEVEQJATRU-ZDUSSCGKSA-N	1	3	261.373	0.970	50	30		CCEAHO
CN(CCNC(=[NH2+])N1CCOCC1)C1CCCCC1	ZINC000252501473	352517178	/nfs/dbraw/zinc/51/71/78/352517178.db2.gz	UFNGMVWELWLRGN-UHFFFAOYSA-N	1	3	268.405	0.898	50	30		CCEAHO
CCN1CCN(C[C@@H](C)CNC(=[NH2+])NC2CC2)CC1	ZINC000066245633	348738636	/nfs/dbraw/zinc/73/86/36/348738636.db2.gz	GYISOPOJROFLGZ-LBPRGKRZSA-N	1	3	267.421	0.327	50	30		CCEAHO
C=CCNC(=O)[C@@H](C)NCC1CC[NH+](C[C@@H](C)O)CC1	ZINC000069514026	518912595	/nfs/dbraw/zinc/91/25/95/518912595.db2.gz	ZWQKAMDGNIQCBN-CHWSQXEVSA-N	1	3	283.416	0.360	50	30		CCEAHO
C=CCNC(=O)[C@H](C)NCC1CC[NH+](C[C@H](C)O)CC1	ZINC000069514017	518923656	/nfs/dbraw/zinc/92/36/56/518923656.db2.gz	ZWQKAMDGNIQCBN-STQMWFEESA-N	1	3	283.416	0.360	50	30		CCEAHO
CCN1CCC[C@@H]1CNC(=[NH2+])NCc1ccccn1	ZINC000252489398	352516525	/nfs/dbraw/zinc/51/65/25/352516525.db2.gz	JQBJFEVEQJATRU-CYBMUJFWSA-N	1	3	261.373	0.970	50	30		CCEAHO
Cn1c(C=NNC(=N)N2CCCC2)c[n+]2ccccc12	ZINC000239563080	389201430	/nfs/dbraw/zinc/20/14/30/389201430.db2.gz	SZZCMDXAXOQXTN-UHFFFAOYSA-N	1	3	271.348	0.718	50	30		CCEAHO
OCCN(CC#CC[N@H+](CCO)C1CCC1)C1CCC1	ZINC000342118245	389197079	/nfs/dbraw/zinc/19/70/79/389197079.db2.gz	ANERJQPORFEXGX-UHFFFAOYSA-N	1	3	280.412	0.683	50	30		CCEAHO
OCCN(CC#CC[N@@H+](CCO)C1CCC1)C1CCC1	ZINC000342118245	389197084	/nfs/dbraw/zinc/19/70/84/389197084.db2.gz	ANERJQPORFEXGX-UHFFFAOYSA-N	1	3	280.412	0.683	50	30		CCEAHO
C[NH+](C)CCCCC[NH2+]CCCNC(=O)/C=N\[O-]	ZINC000013119582	170533610	/nfs/dbraw/zinc/53/36/10/170533610.db2.gz	MZYXDRYPRHHPRB-PTNGSMBKSA-N	1	3	258.366	0.274	50	30		CCEAHO
C#CCN1CCC(C(=O)NCC[N@@H+](C)C2CC2)CC1	ZINC000065443658	348716434	/nfs/dbraw/zinc/71/64/34/348716434.db2.gz	NDBQXDZXXFSSLF-UHFFFAOYSA-N	1	3	263.385	0.542	50	30		CCEAHO
C#CCN1CCC(C(=O)NCC[N@H+](C)C2CC2)CC1	ZINC000065443658	348716435	/nfs/dbraw/zinc/71/64/35/348716435.db2.gz	NDBQXDZXXFSSLF-UHFFFAOYSA-N	1	3	263.385	0.542	50	30		CCEAHO
CCN1CCN(CCCCNC(=[NH2+])NC2CC2)CC1	ZINC000069741135	260262464	/nfs/dbraw/zinc/26/24/64/260262464.db2.gz	PEAJOPDCJJCJPS-UHFFFAOYSA-N	1	3	267.421	0.471	50	30		CCEAHO
CCN1CCN(C[C@@H](C)CNC(NC)=[NH+]C)CC1	ZINC000253415439	352534748	/nfs/dbraw/zinc/53/47/48/352534748.db2.gz	CTBCQAPJQPPSOX-LBPRGKRZSA-N	1	3	255.410	0.055	50	30		CCEAHO
CCN1CCN(C[C@H](C)CNC(=[NH2+])NC2CC2)CC1	ZINC000066245634	348738607	/nfs/dbraw/zinc/73/86/07/348738607.db2.gz	GYISOPOJROFLGZ-GFCCVEGCSA-N	1	3	267.421	0.327	50	30		CCEAHO
CCN1CCC[C@@H]1CNC(=[NH2+])NC[C@H]1CCCO1	ZINC000252528118	279295913	/nfs/dbraw/zinc/29/59/13/279295913.db2.gz	FCHIMFOAKKOGHV-VXGBXAGGSA-N	1	3	254.378	0.554	50	30		CCEAHO
O=C(C#CC1CCC[NH2+]C1)NC[C@@H](O)c1ccc(F)cc1	ZINC000585136498	359251794	/nfs/dbraw/zinc/25/17/94/359251794.db2.gz	IICSHUCCYARWHM-SWLSCSKDSA-N	1	3	290.338	0.978	50	30		CCEAHO
C#CCN1CCC(C(=O)N[C@@H]2CCC[N@@H+](CC)C2)CC1	ZINC000065591951	348723004	/nfs/dbraw/zinc/72/30/04/348723004.db2.gz	FNTNQSJRULLCGO-OAHLLOKOSA-N	1	3	277.412	0.932	50	30		CCEAHO
C#CCN1CCC(C(=O)N[C@@H]2CCC[N@H+](CC)C2)CC1	ZINC000065591951	348723007	/nfs/dbraw/zinc/72/30/07/348723007.db2.gz	FNTNQSJRULLCGO-OAHLLOKOSA-N	1	3	277.412	0.932	50	30		CCEAHO
O=C(C#CC1CCC[NH2+]C1)NC[C@H](O)c1ccc(F)cc1	ZINC000585136496	359251977	/nfs/dbraw/zinc/25/19/77/359251977.db2.gz	IICSHUCCYARWHM-DOMZBBRYSA-N	1	3	290.338	0.978	50	30		CCEAHO
CN(C)CC(C)(C)CNC(=[NH2+])NCCCN1CCOCC1	ZINC000104153652	349710195	/nfs/dbraw/zinc/71/01/95/349710195.db2.gz	KQIHRNUIOPMUCO-UHFFFAOYSA-N	1	3	299.463	0.201	50	30		CCEAHO
C=CCNC(=O)[C@H](C)N(C)CC1CC[NH+](C[C@@H](C)O)CC1	ZINC000071871587	388958806	/nfs/dbraw/zinc/95/88/06/388958806.db2.gz	NSQNCWCMEAGXCM-KGLIPLIRSA-N	1	3	297.443	0.702	50	30		CCEAHO
C=CCNC(=O)[C@@H](C)NCC1CC[NH+](C[C@H](C)O)CC1	ZINC000069514023	518912296	/nfs/dbraw/zinc/91/22/96/518912296.db2.gz	ZWQKAMDGNIQCBN-QWHCGFSZSA-N	1	3	283.416	0.360	50	30		CCEAHO
C#CCN1CCC(C(=O)NC[C@H]2CC[N@@H+](C3CC3)C2)CC1	ZINC000071889002	176290834	/nfs/dbraw/zinc/29/08/34/176290834.db2.gz	OKVURGIPOKCDSX-CQSZACIVSA-N	1	3	289.423	0.932	50	30		CCEAHO
C#CCN1CCC(C(=O)NC[C@H]2CC[N@H+](C3CC3)C2)CC1	ZINC000071889002	176290836	/nfs/dbraw/zinc/29/08/36/176290836.db2.gz	OKVURGIPOKCDSX-CQSZACIVSA-N	1	3	289.423	0.932	50	30		CCEAHO
C=CCNC(=O)[C@H](C)NCC1CC[NH+](C[C@@H](C)O)CC1	ZINC000069514020	518923427	/nfs/dbraw/zinc/92/34/27/518923427.db2.gz	ZWQKAMDGNIQCBN-OLZOCXBDSA-N	1	3	283.416	0.360	50	30		CCEAHO
CC[C@H](C)NC(NC[C@@H]1CN2CCC[C@H]2CO1)=[NH+]C	ZINC000252474495	352515169	/nfs/dbraw/zinc/51/51/69/352515169.db2.gz	GKWNTTRKECYQEF-RWMBFGLXSA-N	1	3	268.405	0.813	50	30		CCEAHO
C=CCNC(=O)[C@@H](C)N(C)CC1CC[NH+](CCO)CC1	ZINC000071871551	388958506	/nfs/dbraw/zinc/95/85/06/388958506.db2.gz	PXJUFECWGSAREC-CYBMUJFWSA-N	1	3	283.416	0.313	50	30		CCEAHO
C=CCNC(=O)[C@@H](C)N(C)CC1CC[NH+](C[C@@H](C)O)CC1	ZINC000229548807	352092533	/nfs/dbraw/zinc/09/25/33/352092533.db2.gz	NSQNCWCMEAGXCM-ZIAGYGMSSA-N	1	3	297.443	0.702	50	30		CCEAHO
CC(C)CN1CCC[C@H]1CNC(=[NH2+])N1CCOCC1	ZINC000097021590	185153356	/nfs/dbraw/zinc/15/33/56/185153356.db2.gz	PPZJWDSABNFENM-ZDUSSCGKSA-N	1	3	268.405	0.754	50	30		CCEAHO
C=CCNC(NC[C@@H]1CN2CCC[C@@H]2CO1)=[NH+]CCOC	ZINC000071804051	348911764	/nfs/dbraw/zinc/91/17/64/348911764.db2.gz	FIYQZHPBVPNMRQ-ZIAGYGMSSA-N	1	3	296.415	0.217	50	30		CCEAHO
Nc1c(-c2nc3ccccc3[nH]2)c(O)cn1C1CC[NH2+]CC1	ZINC000008706506	388765223	/nfs/dbraw/zinc/76/52/23/388765223.db2.gz	AMIQALWCMJLUAQ-UHFFFAOYSA-N	1	3	297.362	0.827	50	30		CCEAHO
CCN1CCC[C@H]1CNC(=[NH2+])NC[C@@H]1CCCO1	ZINC000066244977	348738059	/nfs/dbraw/zinc/73/80/59/348738059.db2.gz	FCHIMFOAKKOGHV-RYUDHWBXSA-N	1	3	254.378	0.554	50	30		CCEAHO
[O-]/N=C/c1cc[n+](C[n+]2ccc(/C=N/O)cc2)cc1	ZINC000005567226	170114359	/nfs/dbraw/zinc/11/43/59/170114359.db2.gz	CMMIGIRGSXYBDN-UHFFFAOYSA-P	1	3	258.281	0.384	50	30	in-vivo	CCEAHO
C=CCNC(=O)[C@H](C)N(C)CC1CC[NH+](C[C@H](C)O)CC1	ZINC000071871586	388959082	/nfs/dbraw/zinc/95/90/82/388959082.db2.gz	NSQNCWCMEAGXCM-KBPBESRZSA-N	1	3	297.443	0.702	50	30		CCEAHO
C=CCNC(=O)[C@H](C)N(C)CC1CC[NH+](CCO)CC1	ZINC000071871550	388959156	/nfs/dbraw/zinc/95/91/56/388959156.db2.gz	PXJUFECWGSAREC-ZDUSSCGKSA-N	1	3	283.416	0.313	50	30		CCEAHO
CCN1CCC[C@@H]1CNC(=[NH2+])NCc1cccnc1	ZINC000252540390	389265371	/nfs/dbraw/zinc/26/53/71/389265371.db2.gz	PIPJCSQNGZNDLC-CYBMUJFWSA-N	1	3	261.373	0.970	50	30		CCEAHO