smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
Cc1[nH][n-]c(=O)c1N=Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1	ZINC000012575559	518621534	/nfs/dbraw/zinc/62/15/34/518621534.db2.gz	QYWYTDDFHCZIPR-UHFFFAOYSA-N	-1	1	363.443	1.525	10	30		FDEEMM
N#C[C@@H](C(=O)[C@@H]1CNC(=O)C1)c1nc(=O)c2c3c(sc2[n-]1)CCCC3	ZINC000171480285	672054780	/nfs/dbraw/zinc/05/47/80/672054780.db2.gz	JWJKHIMPIFONOC-WPRPVWTQSA-N	-1	1	356.407	1.176	10	30		FDEEMM
CCCCCCCCCC(=O)NCC[N@@H+](CCOCC(=O)[O-])CC(=O)[O-]	ZINC000100051320	525210610	/nfs/dbraw/zinc/21/06/10/525210610.db2.gz	DZIRUQQVMIQYMV-UHFFFAOYSA-N	-1	1	374.478	1.731	10	30		FDEEMM
COc1cc(C)nc(NC(=O)[N-]S(=O)(=O)c2cccc3c2NCC3)n1	ZINC000089210015	524478154	/nfs/dbraw/zinc/47/81/54/524478154.db2.gz	JMRCDNHCBXTPEO-UHFFFAOYSA-N	-1	1	363.399	1.476	10	30		FDEEMM
COc1cc(C)nc(NC([O-])=NS(=O)(=O)c2cccc3c2NCC3)n1	ZINC000089210015	524478161	/nfs/dbraw/zinc/47/81/61/524478161.db2.gz	JMRCDNHCBXTPEO-UHFFFAOYSA-N	-1	1	363.399	1.476	10	30		FDEEMM
CCC[C@@H]([N-]S(=O)(=O)c1sccc1Br)/C(N)=N/O	ZINC000042524623	205095875	/nfs/dbraw/zinc/09/58/75/205095875.db2.gz	MYFKZEXMWGPIPU-SSDOTTSWSA-N	-1	1	356.267	1.704	10	30		FDEEMM
N#C[C@H](C(=O)[C@H]1CNC(=O)C1)c1nc(=O)c2c3c(sc2[n-]1)CCCC3	ZINC000171480282	672054678	/nfs/dbraw/zinc/05/46/78/672054678.db2.gz	JWJKHIMPIFONOC-PSASIEDQSA-N	-1	1	356.407	1.176	10	30		FDEEMM
Cc1cc(C)nc(NC(=O)[N-]S(=O)(=O)Cc2ccccc2[N+](=O)[O-])n1	ZINC000039473072	524576314	/nfs/dbraw/zinc/57/63/14/524576314.db2.gz	JZHKWGWSPBQHAR-UHFFFAOYSA-N	-1	1	365.371	1.858	10	30		FDEEMM
Cc1cc(C)nc(NC([O-])=NS(=O)(=O)Cc2ccccc2[N+](=O)[O-])n1	ZINC000039473072	524576325	/nfs/dbraw/zinc/57/63/25/524576325.db2.gz	JZHKWGWSPBQHAR-UHFFFAOYSA-N	-1	1	365.371	1.858	10	30		FDEEMM
CC[N@@H+](CC(=O)[O-])C1CC([N-]S(=O)(=O)c2c(F)cc(C#N)cc2F)C1	ZINC000262458113	672793000	/nfs/dbraw/zinc/79/30/00/672793000.db2.gz	IVCMZZBHYPSVLF-UHFFFAOYSA-N	-1	1	373.381	1.052	10	30		FDEEMM
COc1nc(C)nc(NC(=O)[N-]S(=O)(=O)c2cccc3cccnc32)n1	ZINC000039386957	524967693	/nfs/dbraw/zinc/96/76/93/524967693.db2.gz	RVAVIKIWDNOPGJ-UHFFFAOYSA-N	-1	1	374.382	1.452	10	30		FDEEMM
COc1nc(C)nc(NC([O-])=NS(=O)(=O)c2cccc3cccnc32)n1	ZINC000039386957	524967704	/nfs/dbraw/zinc/96/77/04/524967704.db2.gz	RVAVIKIWDNOPGJ-UHFFFAOYSA-N	-1	1	374.382	1.452	10	30		FDEEMM
Cc1ccc([O-])c(S(=O)(=O)N2CCN(c3cccc(C#N)n3)CC2)c1	ZINC000301877334	676540493	/nfs/dbraw/zinc/54/04/93/676540493.db2.gz	YRNJJFIIHHLOAZ-UHFFFAOYSA-N	-1	1	358.423	1.478	10	30		FDEEMM
C=CCN1C(=O)/C(=C/c2cc(OC)c(OC)cc2OC)C(=O)[N-]C1=S	ZINC000001168366	210149180	/nfs/dbraw/zinc/14/91/80/210149180.db2.gz	ITJOFRIYCXHKLV-YRNVUSSQSA-N	-1	1	362.407	1.525	10	30		FDEEMM
CCOC(=O)c1cc([C@@]([O-])(C(=O)OC)C(F)(F)F)c(/N=C/N(C)C)o1	ZINC000018085272	211189553	/nfs/dbraw/zinc/18/95/53/211189553.db2.gz	REDYANPFIXYPAJ-BPGOPIFBSA-N	-1	1	366.292	1.601	10	30		FDEEMM
CCOc1cc(C=Nn2c(=O)c(C)n[nH]c2=S)cc([N+](=O)[O-])c1[O-]	ZINC000103744188	222342596	/nfs/dbraw/zinc/34/25/96/222342596.db2.gz	CQNREQVZJAVBMQ-NSIKDUERSA-N	-1	1	351.344	1.504	10	30		FDEEMM
CCOC(=O)c1cc([C@]([O-])(C(=O)OC)C(F)(F)F)c(/N=C/N(C)C)o1	ZINC000018120044	220224746	/nfs/dbraw/zinc/22/47/46/220224746.db2.gz	REDYANPFIXYPAJ-VXSOZLBZSA-N	-1	1	366.292	1.601	10	30		FDEEMM
CC(C)(C)OC(=O)N[C@H]1Cc2cn(C(=O)OC(C)(C)C)nc2N([O-])C1=O	ZINC000166323311	525579366	/nfs/dbraw/zinc/57/93/66/525579366.db2.gz	ROMXOXKKHDKTSP-JTQLQIEISA-N	-1	1	368.390	1.838	10	30		FDEEMM
CCOC(=O)[N-]S(=O)(=O)c1cnccc1Nc1cccc(CO)c1	ZINC000065743380	520389280	/nfs/dbraw/zinc/38/92/80/520389280.db2.gz	GGJBUCBJVLHVQG-UHFFFAOYSA-N	-1	1	351.384	1.957	10	30	in-vitro	FDEEMM
N#Cc1ccc(S(=O)(=O)[N-]C(=O)c2[nH]nc3c2CCCC3)cc1Cl	ZINC000171660309	672056966	/nfs/dbraw/zinc/05/69/66/672056966.db2.gz	YMJRYIWDVDDWMP-UHFFFAOYSA-N	-1	1	364.814	1.932	10	30		FDEEMM
CC[C@@](C)([N-]S(=O)(=O)c1sccc1Br)/C(N)=N/O	ZINC000042524631	208294665	/nfs/dbraw/zinc/29/46/65/208294665.db2.gz	CFHHWVREYZYKDL-SECBINFHSA-N	-1	1	356.267	1.704	10	30		FDEEMM
COc1cc(O)c2c(c1)CCCC([O-])=C(O)C(=O)CCC[C@H](C)OC2=O	ZINC000014852163	518699573	/nfs/dbraw/zinc/69/95/73/518699573.db2.gz	QXPNJMHRUZCEAP-UXBSLASESA-N	-1	1	364.394	1.520	10	30		FDEEMM
COc1ccc(-c2nc(S[C@@H](C)C(=O)[O-])[nH]c(=O)c2C#N)cc1OC	ZINC000004226865	207007668	/nfs/dbraw/zinc/00/76/68/207007668.db2.gz	NXLXGFVPQRLWEM-QMMMGPOBSA-N	-1	1	361.379	1.891	10	30		FDEEMM
Cc1[nH][n-]c(=O)c1N=Nc1ccc(S(=O)(=O)N2CCC(C)CC2)cc1	ZINC000006621822	207150177	/nfs/dbraw/zinc/15/01/77/207150177.db2.gz	NQNOUKORXDKUEW-UHFFFAOYSA-N	-1	1	363.443	1.381	10	30		FDEEMM
CCCC=CC=CC(=O)C1=C([O-])[C@@H](C[C@@](O)(C(=O)[O-])C(C)C)N(C)C1=O	ZINC000100044046	222232834	/nfs/dbraw/zinc/23/28/34/222232834.db2.gz	FQSWTHMMNDRFAI-RXGUBRPUSA-N	-1	1	365.426	1.983	10	30	biogenic	FDEEMM
CCCC=CC=CC(=O)C1C(=O)[C@@H](C[C@@](O)(C(=O)[O-])C(C)C)N(C)C1=O	ZINC000100044046	222232838	/nfs/dbraw/zinc/23/28/38/222232838.db2.gz	FQSWTHMMNDRFAI-RXGUBRPUSA-N	-1	1	365.426	1.983	10	30	biogenic	FDEEMM
Cc1nc(C)nc(NC(=O)[N-]S(=O)(=O)c2cccc3cccnc32)n1	ZINC000039386956	519636967	/nfs/dbraw/zinc/63/69/67/519636967.db2.gz	ZSEPEQGNGIZWOJ-UHFFFAOYSA-N	-1	1	358.383	1.751	10	30		FDEEMM
Cc1nc(C)nc(NC([O-])=NS(=O)(=O)c2cccc3cccnc32)n1	ZINC000039386956	519636969	/nfs/dbraw/zinc/63/69/69/519636969.db2.gz	ZSEPEQGNGIZWOJ-UHFFFAOYSA-N	-1	1	358.383	1.751	10	30		FDEEMM
CNc1cc(N2CCC[C@@H]2CNC(=O)c2ccc(C#N)c([O-])c2)ncn1	ZINC000188592737	536908283	/nfs/dbraw/zinc/90/82/83/536908283.db2.gz	MVFFGXNMTCJCLD-CQSZACIVSA-N	-1	1	352.398	1.494	10	30		FDEEMM
COc1ccc(-c2nc(S[C@H](C)C(=O)[O-])[nH]c(=O)c2C#N)cc1OC	ZINC000004226866	518290491	/nfs/dbraw/zinc/29/04/91/518290491.db2.gz	NXLXGFVPQRLWEM-MRVPVSSYSA-N	-1	1	361.379	1.891	10	30		FDEEMM
CNc1cc(N2CCC[C@H]2CNC(=O)c2ccc(C#N)c([O-])c2)ncn1	ZINC000188592763	536908186	/nfs/dbraw/zinc/90/81/86/536908186.db2.gz	MVFFGXNMTCJCLD-AWEZNQCLSA-N	-1	1	352.398	1.494	10	30		FDEEMM
N#C[C@H](C(=O)[C@@H]1CNC(=O)C1)c1nc(=O)c2c3c(sc2[n-]1)CCCC3	ZINC000171480288	672054688	/nfs/dbraw/zinc/05/46/88/672054688.db2.gz	JWJKHIMPIFONOC-WCBMZHEXSA-N	-1	1	356.407	1.176	10	30		FDEEMM
COc1cc(C)nc(NC(=O)[N-]S(=O)(=O)c2cnc3ccccn32)n1	ZINC000089201191	524478615	/nfs/dbraw/zinc/47/86/15/524478615.db2.gz	UMNJXHGVAYNGLF-UHFFFAOYSA-N	-1	1	362.371	1.156	10	30		FDEEMM
COc1cc(C)nc(NC([O-])=NS(=O)(=O)c2cnc3ccccn32)n1	ZINC000089201191	524478621	/nfs/dbraw/zinc/47/86/21/524478621.db2.gz	UMNJXHGVAYNGLF-UHFFFAOYSA-N	-1	1	362.371	1.156	10	30		FDEEMM
N#C[C@@H](C(=O)[C@H]1CNC(=O)C1)c1nc(=O)c2c3c(sc2[n-]1)CCCC3	ZINC000171480278	672054764	/nfs/dbraw/zinc/05/47/64/672054764.db2.gz	JWJKHIMPIFONOC-SCZZXKLOSA-N	-1	1	356.407	1.176	10	30		FDEEMM
CCCC=CC=CC(=O)C1=C([O-])[C@H](C[C@@](O)(C(=O)[O-])C(C)C)N(C)C1=O	ZINC000100044042	222233384	/nfs/dbraw/zinc/23/33/84/222233384.db2.gz	FQSWTHMMNDRFAI-NYVUSSCXSA-N	-1	1	365.426	1.983	10	30	biogenic	FDEEMM
CCCC=CC=CC(=O)C1C(=O)[C@H](C[C@@](O)(C(=O)[O-])C(C)C)N(C)C1=O	ZINC000100044042	222233387	/nfs/dbraw/zinc/23/33/87/222233387.db2.gz	FQSWTHMMNDRFAI-NYVUSSCXSA-N	-1	1	365.426	1.983	10	30	biogenic	FDEEMM