smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
O=C([N-]S(=O)(=O)c1ccc(-n2nc(-c3ccccc3)ccc2=O)cc1)NCc1ccccc1	ZINC000043080540	563167097	/nfs/dbraw/zinc/16/70/97/563167097.db2.gz	ZOAIWLIRJWOCGH-UHFFFAOYSA-N	-1	1	460.515	3.292	1	30		JGEFMM
O=c1ccc(-c2ccccc2)nn1-c1ccc(S(=O)(=O)N=C([O-])NCc2ccccc2)cc1	ZINC000043080540	563167098	/nfs/dbraw/zinc/16/70/98/563167098.db2.gz	ZOAIWLIRJWOCGH-UHFFFAOYSA-N	-1	1	460.515	3.292	1	30		JGEFMM
O=C(NCCc1cccc2ccccc21)[C@H](CC#Cc1ccccc1F)NC[P@@](=O)([O-])O	ZINC000013779388	562991527	/nfs/dbraw/zinc/99/15/27/562991527.db2.gz	AHIFFVRJJVSTEC-QHCPKHFHSA-N	-1	1	454.438	3.173	1	30		JGEFMM
CC(C)CCn1nc(-c2cccs2)c([O-])c(C2=NS(=O)(=O)c3cc(C#N)ccc3N2)c1=O	ZINC000029128732	563096466	/nfs/dbraw/zinc/09/64/66/563096466.db2.gz	HQMUNBZPLSZDOD-UHFFFAOYSA-N	-1	1	469.548	3.156	1	30		JGEFMM
CC(=O)Nc1ccc(CN=Nc2ccc(S(=O)(=O)Nc3ccccc3C(=O)[O-])cc2[N+](=O)[O-])cc1	ZINC000025227509	519709245	/nfs/dbraw/zinc/70/92/45/519709245.db2.gz	MBBDHYBIWMGXSP-QRVIBDJDSA-N	-1	1	497.489	3.498	1	30		JGEFMM
N#CC1(c2cc(C(F)(F)F)ccn2)CCN(Cc2cc(C(=O)[O-])c(=O)n3ccccc23)CC1	ZINC000059260957	563209001	/nfs/dbraw/zinc/20/90/01/563209001.db2.gz	OCLBLGQCRLTTER-UHFFFAOYSA-N	-1	1	456.424	3.469	1	30		JGEFMM
N#CC1(OC(=O)Cc2ccccc2)CCN(C(=O)[N-]S(=O)(=O)c2ccc(Cl)cc2)CC1	ZINC000013553921	562973494	/nfs/dbraw/zinc/97/34/94/562973494.db2.gz	XACJCUXCVSVDBT-UHFFFAOYSA-N	-1	1	461.927	3.087	1	30		JGEFMM
N#CC1(OC(=O)Cc2ccccc2)CCN(C([O-])=NS(=O)(=O)c2ccc(Cl)cc2)CC1	ZINC000013553921	562973495	/nfs/dbraw/zinc/97/34/95/562973495.db2.gz	XACJCUXCVSVDBT-UHFFFAOYSA-N	-1	1	461.927	3.087	1	30		JGEFMM
CSCC[C@H](NC(=O)c1cccc(CNCc2cncn2Cc2ccc(C#N)cc2)c1)C(=O)[O-]	ZINC000026156035	563022648	/nfs/dbraw/zinc/02/26/48/563022648.db2.gz	HVDZPMNIJYLAIO-QHCPKHFHSA-N	-1	1	477.590	3.029	1	30		JGEFMM
CCOC(=O)c1c2c(sc1NC(=O)N=S(=O)([O-])c1ccc([N+](=O)[O-])cc1)CCCC2	ZINC000028564969	563069270	/nfs/dbraw/zinc/06/92/70/563069270.db2.gz	GKVLNEIANLMABO-UHFFFAOYSA-N	-1	1	453.498	3.427	1	30		JGEFMM
CCOC(=O)c1c2c(sc1NC(=O)[N-]S(=O)(=O)c1ccc([N+](=O)[O-])cc1)CCCC2	ZINC000028564969	563069271	/nfs/dbraw/zinc/06/92/71/563069271.db2.gz	GKVLNEIANLMABO-UHFFFAOYSA-N	-1	1	453.498	3.427	1	30		JGEFMM
Cc1ccc(/C(CN2CCN(c3c(F)cc4c(=O)c(C(=O)[O-])cn5c4c3OC[C@@H]5C)CC2)=N/O)cc1	ZINC000028712707	563077151	/nfs/dbraw/zinc/07/71/51/563077151.db2.gz	MSBQZQLHPZBWBM-KZGYCHBNSA-N	-1	1	494.523	3.101	1	30		JGEFMM
CCCCCCCCCCCCCC[C@H](O)OC[C@@H](O)CO[P@](=O)([O-])OC[C@H]([NH3+])C(=O)[O-]	ZINC000038377594	563134019	/nfs/dbraw/zinc/13/40/19/563134019.db2.gz	RPZLJDFLPRHXGM-HSALFYBXSA-N	-1	1	485.555	3.319	1	30	in-vivo	JGEFMM
N#Cc1c[n-]c(C(=O)Nc2ccc(C3CCN(C(=O)NCCO)CC3)cc2C2=CCCCC2)n1	ZINC000035850257	563120784	/nfs/dbraw/zinc/12/07/84/563120784.db2.gz	SWPGDCRPXQMSIA-UHFFFAOYSA-N	-1	1	462.554	3.372	1	30		JGEFMM
CS(=O)(=O)CC(=O)N1CCC(c2ccc(NC(=O)c3nc(C#N)c[n-]3)c(C3=CCCCC3)c2)CC1	ZINC000035974869	563121657	/nfs/dbraw/zinc/12/16/57/563121657.db2.gz	AOPYRPVBZZQJMJ-UHFFFAOYSA-N	-1	1	495.605	3.242	1	30		JGEFMM
O=C([N-]S(=O)(=O)N1CCC(CCNC(=O)c2cccc3cccnc32)CC1)NC1CCCCC1	ZINC000039200848	563136388	/nfs/dbraw/zinc/13/63/88/563136388.db2.gz	YOCIXKCKCKCAQW-UHFFFAOYSA-N	-1	1	487.626	3.148	1	30		JGEFMM
COc1ccc2c(c1)c(/C=C1\Oc3cc([O-])cc(O)c3C1=O)c(C)n2CCN1CCOCC1	ZINC000049068553	563200984	/nfs/dbraw/zinc/20/09/84/563200984.db2.gz	NWKUBQMZZLURDS-UCQKPKSFSA-N	-1	1	450.491	3.318	1	30		JGEFMM
CCOC(=O)[C@H]1[C@H](c2ccccc2)NC(=O)[N-][C@]1(O)C(F)(F)C(F)(F)C(F)(F)C(F)F	ZINC000101388121	569795697	/nfs/dbraw/zinc/79/56/97/569795697.db2.gz	QADQQXJZXAPJIY-HFBDOXOYSA-N	-1	1	464.309	3.079	2	30		JGEFMM
O=C(N=S(=O)([O-])c1ccc(Cl)cc1)Nc1ccc(-c2nn[nH]n2)cc1OC(F)(F)F	ZINC000013673956	562982956	/nfs/dbraw/zinc/98/29/56/562982956.db2.gz	DSIQNJSBFCVXOV-UHFFFAOYSA-N	-1	1	462.797	3.134	1	30		JGEFMM
O=C([N-]S(=O)(=O)c1ccc(Cl)cc1)Nc1ccc(-c2nn[nH]n2)cc1OC(F)(F)F	ZINC000013673956	562982957	/nfs/dbraw/zinc/98/29/57/562982957.db2.gz	DSIQNJSBFCVXOV-UHFFFAOYSA-N	-1	1	462.797	3.134	1	30		JGEFMM
N#Cc1cccc(-c2cc([C@@H](CC(=O)[O-])C(=O)[O-])cc(-c3nc4ccc(C(N)=[NH2+])cc4[nH]3)c2O)c1	ZINC000014956914	563007765	/nfs/dbraw/zinc/00/77/65/563007765.db2.gz	GGKPWIXGKBVTFC-QGZVFWFLSA-N	-1	1	469.457	3.401	1	30		JGEFMM
COCCOc1sc(S(=O)(=O)N=C([O-])Nc2ncc(Br)s2)cc1C	ZINC000045325015	563189402	/nfs/dbraw/zinc/18/94/02/563189402.db2.gz	QDNFPGPYDSKNSC-UHFFFAOYSA-N	-1	1	456.365	3.016	1	30		JGEFMM
COCCOc1sc(S(=O)(=O)[N-]C(=O)Nc2ncc(Br)s2)cc1C	ZINC000045325015	563189403	/nfs/dbraw/zinc/18/94/03/563189403.db2.gz	QDNFPGPYDSKNSC-UHFFFAOYSA-N	-1	1	456.365	3.016	1	30		JGEFMM
N/N=C(/C(=O)Nc1cccc(Cl)c1)[C@@H](C(=O)c1ccc([O-])cc1O)[C@H]1OC(=O)c2ccccc21	ZINC000005809690	562934900	/nfs/dbraw/zinc/93/49/00/562934900.db2.gz	KMBSUMWQGOTQHW-XNCHBESTSA-N	-1	1	479.876	3.415	1	30		JGEFMM
O=C(NCCc1ccc2ccccc2c1)[C@H](CC#Cc1ccc(F)cc1F)NC[P@@](=O)([O-])O	ZINC000013779390	562991569	/nfs/dbraw/zinc/99/15/69/562991569.db2.gz	DFRCZIKJZLJTJF-QHCPKHFHSA-N	-1	1	472.428	3.312	1	30		JGEFMM
O=C(NCCc1cccc2ccccc21)[C@H](CC#Cc1ccc(F)cc1F)NC[P@@](=O)([O-])O	ZINC000013779389	562991584	/nfs/dbraw/zinc/99/15/84/562991584.db2.gz	NDQILPDHDFUVFK-QHCPKHFHSA-N	-1	1	472.428	3.312	1	30		JGEFMM
COc1ccc(C#N)cc1-c1cc([C@H](CC(=O)[O-])C(=O)[O-])cc(-c2nc3ccc(C(N)=[NH2+])cc3[nH]2)c1O	ZINC000014957009	563007761	/nfs/dbraw/zinc/00/77/61/563007761.db2.gz	ZIPBJYAJKROKTE-HNNXBMFYSA-N	-1	1	499.483	3.410	1	30		JGEFMM
CSCC[C@H](NC(=O)c1cccc(CN(Cc2cnc[nH]2)Cc2ccc(C#N)cc2)c1)C(=O)[O-]	ZINC000026144682	563022240	/nfs/dbraw/zinc/02/22/40/563022240.db2.gz	PMOBHNORZCLDTE-QHCPKHFHSA-N	-1	1	477.590	3.420	1	30		JGEFMM
CC(C)CCn1nc(-c2cccs2)c([O-])c(C2=NS(=O)(=O)c3cc(OCC#N)ccc3N2)c1=O	ZINC000029129014	563096569	/nfs/dbraw/zinc/09/65/69/563096569.db2.gz	WOSWZDAGSOOHJQ-UHFFFAOYSA-N	-1	1	499.574	3.187	1	30		JGEFMM
COc1ccc(C#N)cc1-c1cc([C@@H](CC(=O)[O-])C(=O)[O-])cc(-c2nc3ccc(C(N)=[NH2+])cc3[nH]2)c1O	ZINC000014957005	563007821	/nfs/dbraw/zinc/00/78/21/563007821.db2.gz	ZIPBJYAJKROKTE-OAHLLOKOSA-N	-1	1	499.483	3.410	1	30		JGEFMM
N/N=C(/C(=O)Nc1cccc(Cl)c1)[C@@H](C(=O)c1ccc([O-])cc1O)[C@@H]1OC(=O)c2ccccc21	ZINC000016957684	563013237	/nfs/dbraw/zinc/01/32/37/563013237.db2.gz	KMBSUMWQGOTQHW-WLOZODBISA-N	-1	1	479.876	3.415	1	30		JGEFMM
CCOC(=O)[C@H]1[C@@H](c2ccccc2)NC(=O)[N-][C@]1(O)C(F)(F)C(F)(F)C(F)(F)C(F)F	ZINC000101388125	569795777	/nfs/dbraw/zinc/79/57/77/569795777.db2.gz	QADQQXJZXAPJIY-IQMDTDKHSA-N	-1	1	464.309	3.079	2	30		JGEFMM
COc1ccc(-c2ccc(=O)n(-c3ccc(S(=O)(=O)[N-]C(=O)NC4CCCCC4)cc3)n2)cc1	ZINC000042965068	563163816	/nfs/dbraw/zinc/16/38/16/563163816.db2.gz	JWQQLJQYNOMZPK-UHFFFAOYSA-N	-1	1	482.562	3.433	1	30		JGEFMM
COc1ccc(-c2ccc(=O)n(-c3ccc(S(=O)(=O)N=C([O-])NC4CCCCC4)cc3)n2)cc1	ZINC000042965068	563163818	/nfs/dbraw/zinc/16/38/18/563163818.db2.gz	JWQQLJQYNOMZPK-UHFFFAOYSA-N	-1	1	482.562	3.433	1	30		JGEFMM
CN1CCN(C(=O)c2c3c(sc2NC(=O)[N-]S(=O)(=O)c2ccccc2)CCCCC3)CC1	ZINC000045289680	563184774	/nfs/dbraw/zinc/18/47/74/563184774.db2.gz	XNVPJUQFDGTNMU-UHFFFAOYSA-N	-1	1	476.624	3.119	1	30		JGEFMM
CN1CCN(C(=O)c2c3c(sc2NC([O-])=NS(=O)(=O)c2ccccc2)CCCCC3)CC1	ZINC000045289680	563184776	/nfs/dbraw/zinc/18/47/76/563184776.db2.gz	XNVPJUQFDGTNMU-UHFFFAOYSA-N	-1	1	476.624	3.119	1	30		JGEFMM
CCCCCCCCCCCC/C=C\[C@H](SC[C@H](N)C(=O)NCC(N)=O)[C@H](O)CCC(=O)[O-]	ZINC000042784580	563162752	/nfs/dbraw/zinc/16/27/52/563162752.db2.gz	FBEMPQQSTXNCJF-ZPFHVPHMSA-N	-1	1	487.707	3.110	1	30		JGEFMM
N#Cc1cccc(-c2cc([C@H](CC(=O)[O-])C(=O)[O-])cc(-c3nc4ccc(C(N)=[NH2+])cc4[nH]3)c2O)c1	ZINC000014956918	563007785	/nfs/dbraw/zinc/00/77/85/563007785.db2.gz	GGKPWIXGKBVTFC-KRWDZBQOSA-N	-1	1	469.457	3.401	1	30		JGEFMM
O=C([N-]S(=O)(=O)c1ccc(-n2nc(-c3ccccc3)ccc2=O)cc1)NC1CCCCC1	ZINC000043072546	563166415	/nfs/dbraw/zinc/16/64/15/563166415.db2.gz	SMEMAASUBARVAG-UHFFFAOYSA-N	-1	1	452.536	3.425	1	30		JGEFMM
O=c1ccc(-c2ccccc2)nn1-c1ccc(S(=O)(=O)N=C([O-])NC2CCCCC2)cc1	ZINC000043072546	563166416	/nfs/dbraw/zinc/16/64/16/563166416.db2.gz	SMEMAASUBARVAG-UHFFFAOYSA-N	-1	1	452.536	3.425	1	30		JGEFMM