smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
O=c1[nH]cnc2c1nc(N1CCNCC1)n2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O	ZINC000002150998	483534448	/nfs/dbraw/zinc/53/44/48/483534448.db2.gz	BDPVKQAEONBPSN-QYVSTXNMSA-N	0	3	352.351	-2.859	50	0		FAAAHN
NC(=S)NN(N)c1nc(N2CCOCC2)nc(N2CCOCC2)n1	ZINC000003626902	132385568	/nfs/dbraw/zinc/38/55/68/132385568.db2.gz	PFFKZTVXIMLFBP-UHFFFAOYSA-N	0	3	355.428	-2.027	50	0		FAAAHN
C[C@H](N)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCCC[NH3+])C(=O)[O-]	ZINC000004899726	204174742	/nfs/dbraw/zinc/17/47/42/204174742.db2.gz	SHKGHIFSEAGTNL-DLOVCJGASA-N	0	3	354.411	-1.517	50	0		FAAAHN
C[C@H](N)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CCCC[NH3+])C(=O)[O-]	ZINC000004899726	204174737	/nfs/dbraw/zinc/17/47/37/204174737.db2.gz	SHKGHIFSEAGTNL-DLOVCJGASA-N	0	3	354.411	-1.517	50	0		FAAAHN
C[C@@H](N)C(=O)N1CCC(C(=O)N[C@H](CCCNC(N)=[NH2+])C(=O)[O-])CC1	ZINC000005531765	482715036	/nfs/dbraw/zinc/71/50/36/482715036.db2.gz	ZBEKTASQLKTURG-MWLCHTKSSA-N	0	3	356.427	-1.595	50	0		FAAAHN
O=c1[nH]cnc2c1nc(N1CCNCC1)n2[C@H]1O[C@@H](CO)[C@H](O)[C@@H]1O	ZINC000008762235	483727693	/nfs/dbraw/zinc/72/76/93/483727693.db2.gz	BDPVKQAEONBPSN-PYSAPBNWSA-N	0	3	352.351	-2.859	50	0		FAAAHN
O=c1[nH]cnc2c1nc(N1CCNCC1)n2[C@H]1O[C@@H](CO)[C@@H](O)[C@H]1O	ZINC000009209168	483731537	/nfs/dbraw/zinc/73/15/37/483731537.db2.gz	BDPVKQAEONBPSN-YTDXRRJTSA-N	0	3	352.351	-2.859	50	0		FAAAHN
O=c1[nH]cnc2c1nc(N1CCNCC1)n2[C@H]1O[C@@H](CO)[C@@H](O)[C@@H]1O	ZINC000009209170	219875920	/nfs/dbraw/zinc/87/59/20/219875920.db2.gz	BDPVKQAEONBPSN-DTITTZBUSA-N	0	3	352.351	-2.859	50	0		FAAAHN
CN1C(=O)N(C)[C@H](NC(=O)N2CCNCC2)[C@@H]1NC(=O)N1CCNCC1	ZINC000009995024	570448063	/nfs/dbraw/zinc/44/80/63/570448063.db2.gz	QMAQDOVTJLZKIV-TXEJJXNPSA-N	0	3	368.442	-2.135	50	0		FAAAHN
CN1C(=O)N(C)[C@@H](NC(=O)N2CCNCC2)[C@@H]1NC(=O)N1CCNCC1	ZINC000009995026	570448024	/nfs/dbraw/zinc/44/80/24/570448024.db2.gz	QMAQDOVTJLZKIV-VXGBXAGGSA-N	0	3	368.442	-2.135	50	0		FAAAHN
CN1C(=O)N(C)[C@H](NC(=O)N2CCNCC2)[C@H]1NC(=O)N1CCNCC1	ZINC000009995027	570448053	/nfs/dbraw/zinc/44/80/53/570448053.db2.gz	QMAQDOVTJLZKIV-RYUDHWBXSA-N	0	3	368.442	-2.135	50	0		FAAAHN
Nc1nc2c(nc(N3CCNCC3)n2[C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)c(=O)[nH]1	ZINC000012082304	483712249	/nfs/dbraw/zinc/71/22/49/483712249.db2.gz	RLUMDLMWJCRUQP-QRKAXHLRSA-N	0	3	367.366	-3.277	50	0		FAAAHN
Nn1c(Cn2c[n+](N=[N+]([O-])[O-])cn2)nnc1Cn1c[n+]([N-][N+](=O)[O-])cn1	ZINC000012360723	207365187	/nfs/dbraw/zinc/36/51/87/207365187.db2.gz	WSRKMTPHYIBDDF-UHFFFAOYSA-N	0	3	368.278	-4.473	50	0		FAAAHN
CCN1CCN(CC(=O)NCCNC(=O)CN2CCN(CC)CC2)CC1	ZINC000021642777	482549086	/nfs/dbraw/zinc/54/90/86/482549086.db2.gz	TXAKWKSGSAINDU-UHFFFAOYSA-N	0	3	368.526	-1.506	50	0		FAAAHN
Cn1c(=O)cc(C(=O)NCCN2CCCC2)c2c(=O)n(C)c(=O)n(C)c21	ZINC000035422459	483256685	/nfs/dbraw/zinc/25/66/85/483256685.db2.gz	SPRMLZZOXPSLTN-UHFFFAOYSA-N	0	3	361.402	-1.239	50	0		FAAAHN
CN1CCN(CCN(CCC(=O)N2CCNCC2)S(C)(=O)=O)CC1	ZINC000035552528	208130048	/nfs/dbraw/zinc/13/00/48/208130048.db2.gz	WICLMYJGTFMBAE-UHFFFAOYSA-N	0	3	361.512	-1.683	50	0		FAAAHN
O=c1[nH]cnc2c1nc(N1CCNCC1)n2[C@@H]1O[C@@H](CO)[C@H](O)[C@@H]1O	ZINC000036596709	207284989	/nfs/dbraw/zinc/28/49/89/207284989.db2.gz	BDPVKQAEONBPSN-OEINEHKASA-N	0	3	352.351	-2.859	50	0		FAAAHN
CC(C(=O)N1CCN(C(=O)C(=O)N2CCOCC2)CC1)S(C)(=O)=O	ZINC000047913255	208385955	/nfs/dbraw/zinc/38/59/55/208385955.db2.gz	PTXPLAOHJWOHSN-NSHDSACASA-N	0	3	361.420	-2.051	50	0		FAAAHN
CC(C(=O)N1CCN(C(=O)C(=O)N2CCOCC2)CC1)S(C)(=O)=O	ZINC000047913256	482842492	/nfs/dbraw/zinc/84/24/92/482842492.db2.gz	PTXPLAOHJWOHSN-LLVKDONJSA-N	0	3	361.420	-2.051	50	0		FAAAHN
O=C(CCc1cc2n(n1)CCCNC2)N1CCN[C@H]2CS(=O)(=O)C[C@H]21	ZINC000072418122	571192691	/nfs/dbraw/zinc/19/26/91/571192691.db2.gz	SAXDLWUZHOMRGE-LSDHHAIUSA-N	0	3	367.475	-1.094	50	0		FAAAHN
[NH3+]CCCN1C(=O)CC[C@H]2CN(C(=O)CN3CC(=O)[N-]C3=O)CC[C@H]21	ZINC000072422989	571193680	/nfs/dbraw/zinc/19/36/80/571193680.db2.gz	CYEIBPTXSGSCRD-NWDGAFQWSA-N	0	3	351.407	-1.274	50	0		FAAAHN
C[NH2+]CCN1C(=O)CC[C@H]2CN(C(=O)CN3CC(=O)[N-]C3=O)CC[C@H]21	ZINC000072436107	571196448	/nfs/dbraw/zinc/19/64/48/571196448.db2.gz	LLZUXOCEHDRQSO-NWDGAFQWSA-N	0	3	351.407	-1.403	50	0		FAAAHN
COCCN(C)CCN1CC2(CCN(C(=O)[C@@H](N)CO)CC2)OC1=O	ZINC000077392868	571209878	/nfs/dbraw/zinc/20/98/78/571209878.db2.gz	DXOCVSCATNIETP-ZDUSSCGKSA-N	0	3	358.439	-1.302	50	0		FAAAHN
O=S1(=O)C[C@@H]2NCCN(c3ccnc(N4[C@@H]5CC[C@H]4CNC5)n3)[C@@H]2C1	ZINC000077424880	132184622	/nfs/dbraw/zinc/18/46/22/132184622.db2.gz	FHLWIPPKQUAALU-RFQIPJPRSA-N	0	3	364.475	-1.008	50	0		FAAAHN
CN(C)CCN1CC2(CCN(C(=O)CN3C(=O)CNC3=O)CC2)OC1=O	ZINC000077506190	482617785	/nfs/dbraw/zinc/61/77/85/482617785.db2.gz	YVIXMQUTEXZHDP-UHFFFAOYSA-N	0	3	367.406	-1.087	50	0		FAAAHN
Cc1nonc1OCCNC(=O)[C@H]1CNC[C@@H](C(=O)N2CCOCC2)C1	ZINC000091391153	526704477	/nfs/dbraw/zinc/70/44/77/526704477.db2.gz	CDPOBJWHCROSNW-OLZOCXBDSA-N	0	3	367.406	-1.042	50	0		FAAAHN
Cn1c(=O)[nH]cc(CC(=O)N[C@H]2CN(CCCO)C[C@@H]2C2CC2)c1=O	ZINC000091574180	527020518	/nfs/dbraw/zinc/02/05/18/527020518.db2.gz	ZCCXDLTVIXPDPR-KGLIPLIRSA-N	0	3	350.419	-1.175	50	0		FAAAHN
C[C@@H](O)[C@H](N)C(=O)N1CCC2(CC1)c1[nH]cnc1CCN2S(C)(=O)=O	ZINC000091746364	482635249	/nfs/dbraw/zinc/63/52/49/482635249.db2.gz	HNYJUVQDKXMEDF-PWSUYJOCSA-N	0	3	371.463	-1.247	50	0		FAAAHN
CN1CCN(C[C@@H]2CN(c3cc(NCCO)nc(N)n3)C[C@@H]2CO)CC1	ZINC000091846136	482635605	/nfs/dbraw/zinc/63/56/05/482635605.db2.gz	CNTGKPIGNYUPNQ-ZIAGYGMSSA-N	0	3	365.482	-1.245	50	0		FAAAHN
COCCN(C)C[C@@H]1CN(C(=O)c2cc(=O)n(C)c(=O)n2C)C[C@@H]1CO	ZINC000091907349	482636375	/nfs/dbraw/zinc/63/63/75/482636375.db2.gz	VIIGDJCCIAZBHU-CHWSQXEVSA-N	0	3	368.434	-1.657	50	0		FAAAHN
Cc1nonc1OCCNC(=O)[C@H]1CNC[C@H](C(=O)N2CCOCC2)C1	ZINC000092004191	209010708	/nfs/dbraw/zinc/01/07/08/209010708.db2.gz	CDPOBJWHCROSNW-CHWSQXEVSA-N	0	3	367.406	-1.042	50	0		FAAAHN
Cn1cnnc1CCNC(=O)[C@H]1CNC[C@@H](C(=O)N2CCOCC2)C1	ZINC000096130926	222036488	/nfs/dbraw/zinc/03/64/88/222036488.db2.gz	JRAMQFFIKDNIIQ-OLZOCXBDSA-N	0	3	350.423	-1.442	50	0		FAAAHN
O=C(NCc1c[nH]c(=O)[n-]c1=O)[C@H]1C[NH2+]C[C@@H](C(=O)N2CCOCC2)C1	ZINC000096149298	482647825	/nfs/dbraw/zinc/64/78/25/482647825.db2.gz	OAMRSZAUZWQPNB-MNOVXSKESA-N	0	3	365.390	-2.236	50	0		FAAAHN
Nc1nnc(CCNC(=O)[C@H]2CNC[C@H](C(=O)N3CCOCC3)C2)s1	ZINC000096180264	482648477	/nfs/dbraw/zinc/64/84/77/482648477.db2.gz	UMIUZSOJVDNIQY-GHMZBOCLSA-N	0	3	368.463	-1.137	50	0		FAAAHN
Nc1nc2c(nc(N3CCNCC3)n2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]1	ZINC000103168069	482768523	/nfs/dbraw/zinc/76/85/23/482768523.db2.gz	RLUMDLMWJCRUQP-WOUKDFQISA-N	0	3	367.366	-3.277	50	0		FAAAHN
CN(C)CCO[C@H]1CCOC[C@H]1NC(=O)c1cc(=O)n(C)c(=O)n1C	ZINC000223759261	482903795	/nfs/dbraw/zinc/90/37/95/482903795.db2.gz	KKQQEARIMBXAMO-YPMHNXCESA-N	0	3	354.407	-1.451	50	0		FAAAHN
CN(C)CCO[C@H]1CCOC[C@H]1NC(=O)Cc1c[nH]c(=O)n(C)c1=O	ZINC000223764663	482904568	/nfs/dbraw/zinc/90/45/68/482904568.db2.gz	ZWTFFNWCCBFZSC-OLZOCXBDSA-N	0	3	354.407	-1.532	50	0		FAAAHN
O=c1[nH]cnc2c1nc(N1CCNCC1)n2[C@H]1O[C@@H](CO)[C@H](O)[C@H]1O	ZINC000229499394	210176737	/nfs/dbraw/zinc/17/67/37/210176737.db2.gz	BDPVKQAEONBPSN-OIORRXCASA-N	0	3	352.351	-2.859	50	0		FAAAHN
Nc1nc2c(nc(N3CCNCC3)n2[C@@H]2O[C@H](CO)[C@H](O)[C@H]2O)c(=O)[nH]1	ZINC000238924258	210209786	/nfs/dbraw/zinc/20/97/86/210209786.db2.gz	RLUMDLMWJCRUQP-IQEPQDSISA-N	0	3	367.366	-2.865	50	0		FAAAHN
Nc1nc2c(nc(N3CCNCC3)n2[C@@H]2O[C@H](CO)[C@H](O)[C@@H]2O)c(=O)[nH]1	ZINC000238924259	483389536	/nfs/dbraw/zinc/38/95/36/483389536.db2.gz	RLUMDLMWJCRUQP-NNXMZFEESA-N	0	3	367.366	-2.865	50	0		FAAAHN
COCCN1CC[C@H](CN(C)S(=O)(=O)c2cn(C)c(=O)n(C)c2=O)C1	ZINC000952964707	658866543	/nfs/dbraw/zinc/86/65/43/658866543.db2.gz	PCGFSQDAROYDPI-GFCCVEGCSA-N	0	3	374.463	-1.327	50	0		FAAAHN
COCCN1CC[C@@H](CN(C)S(=O)(=O)c2cn(C)c(=O)n(C)c2=O)C1	ZINC000952964712	658866872	/nfs/dbraw/zinc/86/68/72/658866872.db2.gz	PCGFSQDAROYDPI-LBPRGKRZSA-N	0	3	374.463	-1.327	50	0		FAAAHN