smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
C=CCc1cc(C=Cc2nc([O-])c([N+](=O)[O-])c(=O)[n-]2)cc(OC)c1OC	ZINC000017044431	539638236	/nfs/dbraw/zinc/63/82/36/539638236.db2.gz	LZKKDNYOIUBJER-VOTSOKGWSA-N	-2	0	359.338	2.300	50	30		FEEARL
C=CCNC(=O)c1ccccc1[N-]S(=O)(=O)c1cc(C(=O)[O-])ccc1C	ZINC000007709166	203842201	/nfs/dbraw/zinc/84/22/01/203842201.db2.gz	MBCMGICBWZPEOZ-UHFFFAOYSA-N	-2	0	374.418	2.410	50	30		FEEARL
COc1cc([C@@H]2[N-]c3nonc3N=C3CCCC(=O)C32)cc(OC)c1[O-]	ZINC000012322574	206289693	/nfs/dbraw/zinc/28/96/93/206289693.db2.gz	JNAASYFXWWQGGV-AWEZNQCLSA-N	-2	0	358.354	2.378	50	30		FEEARL
Cc1[n-]n(-c2ccc([N+](=O)[O-])cc2)c(=O)c1N=Nc1cccc(C(=O)[O-])c1	ZINC000100149822	543024690	/nfs/dbraw/zinc/02/46/90/543024690.db2.gz	HEFUMRRQUHXWFE-XDJHFCHBSA-N	-2	0	367.321	2.484	50	30		FEEARL
O=S(=O)([O-])c1ccc(N=NC(N=Nc2nnn[n-]2)c2ccccc2)cc1	ZINC000008934380	204349056	/nfs/dbraw/zinc/34/90/56/204349056.db2.gz	MUDIQZWOZHISQS-HPHQGHHHSA-N	-2	0	372.370	2.004	50	30		FEEARL
N#Cc1cc(C(=O)c2ccccc2[O-])cn(-c2ccc(C(=O)[O-])cc2)c1=O	ZINC000014142173	539596372	/nfs/dbraw/zinc/59/63/72/539596372.db2.gz	YMEOEPDHCZEUBO-UHFFFAOYSA-N	-2	0	360.325	2.344	50	30		FEEARL
C=CC[N-]C(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(=O)[N-]CC=C	ZINC000003145201	539359712	/nfs/dbraw/zinc/35/97/12/539359712.db2.gz	PMNNWSRZXSLTOO-UHFFFAOYSA-N	-2	0	368.224	2.132	50	30		FEEARL
O=C([O-])c1cccc(NC(=S)N/N=C/c2cc([N+](=O)[O-])ccc2[O-])c1	ZINC000005131157	207083656	/nfs/dbraw/zinc/08/36/56/207083656.db2.gz	QKYFZVGWNBHDCH-LZYBPNLTSA-N	-2	0	360.351	2.319	50	30		FEEARL
O=C([N-]C1CCC([N-]C(=O)C(F)(F)C(F)F)CC1)C(F)(F)C(F)F	ZINC000002902988	669943923	/nfs/dbraw/zinc/94/39/23/669943923.db2.gz	RTSKRWJWWXOXOA-UHFFFAOYSA-N	-2	0	370.240	2.331	50	30		FEEARL
Cc1[n-]n(-c2ccccc2)c(=O)c1N=Nc1cccc(S(=O)(=O)[O-])c1	ZINC000012346548	207363233	/nfs/dbraw/zinc/36/32/33/207363233.db2.gz	LHXTXQHAIDVYLZ-SDXDJHTJSA-N	-2	0	358.379	2.124	50	30		FEEARL
O=C([O-])COc1ccccc1C=Nn1c(=S)[n-]nc1-c1ccncc1	ZINC000001257750	210339881	/nfs/dbraw/zinc/33/98/81/210339881.db2.gz	JVXVXFKGPWYHQT-GIJQJNRQSA-N	-2	0	355.379	2.348	50	30		FEEARL
CCC(N=Nc1nc(C)cc(=O)[n-]1)C(CC)N=Nc1nc(C)cc(=O)[n-]1	ZINC000253534363	549690463	/nfs/dbraw/zinc/69/04/63/549690463.db2.gz	YFVCYZINORLWRB-UHFFFAOYSA-N	-2	0	358.406	2.351	50	30		FEEARL
Cc1[n-]n(-c2ccccc2)c(=O)c1N=Nc1ccc(S(=O)(=O)[O-])cc1	ZINC000101491663	222277116	/nfs/dbraw/zinc/27/71/16/222277116.db2.gz	NKTYUDPGWKZYKR-OBGWFSINSA-N	-2	0	358.379	2.124	50	30		FEEARL
CC(C)=CC[C@]1(C(=O)[O-])CCCN(C(=O)c2cc(C#N)c(=O)[n-]c2C)C1	ZINC000091707985	542821128	/nfs/dbraw/zinc/82/11/28/542821128.db2.gz	OGQWYALFKQYKQW-LJQANCHMSA-N	-2	0	357.410	2.218	50	30		FEEARL
C=CCNC(=S)NN=Cc1ccc(-c2cc(C(=O)[O-])cc(C(=O)[O-])c2)o1	ZINC000252626944	549675251	/nfs/dbraw/zinc/67/52/51/549675251.db2.gz	RIUBRIVOQLIXJI-UHFFFAOYSA-N	-2	0	373.390	2.327	50	30		FEEARL
O=C([O-])c1ccc(NC=C2C(=O)[N-]C(=S)N(c3ccccc3)C2=O)cc1	ZINC000004739410	539391635	/nfs/dbraw/zinc/39/16/35/539391635.db2.gz	IDJARYAGKBNGHJ-FVOVHSBVSA-N	-2	0	367.386	2.151	50	30		FEEARL
COc1cc(C(=O)[O-])cc([N-]S(=O)(=O)c2ccc(C#N)cc2)c1OC	ZINC000072306292	541798372	/nfs/dbraw/zinc/79/83/72/541798372.db2.gz	XCSVXIBSZSABNJ-UHFFFAOYSA-N	-2	0	362.363	2.074	50	30		FEEARL
COCc1cc(C)nc(NN=Cc2cc([N+](=O)[O-])c([O-])cc2[O-])c1C#N	ZINC000019419550	211220771	/nfs/dbraw/zinc/22/07/71/211220771.db2.gz	OHIMZWHVUYJCMF-CNHKJKLMSA-N	-2	0	357.326	2.174	50	30		FEEARL
CC(N=Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])C(C)(C)C(C(=O)[O-])C(=O)[O-]	ZINC000008829824	210805755	/nfs/dbraw/zinc/80/57/55/210805755.db2.gz	LVBKNWLXGXLVSI-VIZOYTHASA-N	-2	0	368.302	2.102	50	30		FEEARL
C=CCNC(=O)c1ccccc1[N-]S(=O)(=O)c1ccc(C(=O)[O-])cc1	ZINC000035336439	539980341	/nfs/dbraw/zinc/98/03/41/539980341.db2.gz	WFRKZFIJTRGPLO-UHFFFAOYSA-N	-2	0	360.391	2.101	50	30		FEEARL
O=C([O-])c1ccccc1N[C@H]1C(=O)C=C[C@@H]1Nc1ccccc1C(=O)[O-]	ZINC000004663741	539389430	/nfs/dbraw/zinc/38/94/30/539389430.db2.gz	VUEWEFGPBIWPIJ-DOTOQJQBSA-N	-2	0	352.346	2.483	50	30		FEEARL
CN(C)c1ccc(C#N)c([N-]S(=O)(=O)c2cc(C(=O)[O-])cs2)c1	ZINC000079075783	221686192	/nfs/dbraw/zinc/68/61/92/221686192.db2.gz	WNBYQOSRPWGDGV-UHFFFAOYSA-N	-2	0	351.409	2.185	50	30		FEEARL
O=C([O-])COc1ccccc1C=Nn1c(=S)[n-]nc1-c1cccnc1	ZINC000001240135	219392560	/nfs/dbraw/zinc/39/25/60/219392560.db2.gz	OVWYEDLENAASJY-GIJQJNRQSA-N	-2	0	355.379	2.348	50	30		FEEARL
O=C([O-])c1ccc(/C=N/NC(=S)/N=C/c2ccc(C(=O)[O-])cc2)cc1	ZINC000102457079	222298125	/nfs/dbraw/zinc/29/81/25/222298125.db2.gz	DHOCECFZBZYIHD-VNIJRHKQSA-N	-2	0	355.375	2.411	50	30		FEEARL
Cc1[n-]n(-c2ccccc2)c(=O)c1N=Nc1ccc(C(=O)[O-])cc1[N+](=O)[O-]	ZINC000097323822	222174716	/nfs/dbraw/zinc/17/47/16/222174716.db2.gz	YXLKLPXMYWXKSZ-XDJHFCHBSA-N	-2	0	367.321	2.484	50	30		FEEARL
Cc1[n-]n(-c2ccc([N+](=O)[O-])cc2)c(=O)c1N=Nc1ccccc1C(=O)[O-]	ZINC000252615930	549674643	/nfs/dbraw/zinc/67/46/43/549674643.db2.gz	JWRBFFSZTUUWBN-UHFFFAOYSA-N	-2	0	367.321	2.484	50	30		FEEARL
Cc1[n-]n(-c2ccc([N+](=O)[O-])cc2)c(=O)c1N=Nc1ccccc1C(=O)[O-]	ZINC000013574759	539588696	/nfs/dbraw/zinc/58/86/96/539588696.db2.gz	JWRBFFSZTUUWBN-CYVLTUHYSA-N	-2	0	367.321	2.484	50	30		FEEARL
Cc1[n-]n(-c2ccc([N+](=O)[O-])cc2)c(=O)c1N=Nc1ccccc1C(=O)[O-]	ZINC000100149488	570524337	/nfs/dbraw/zinc/52/43/37/570524337.db2.gz	JWRBFFSZTUUWBN-XDJHFCHBSA-N	-2	0	367.321	2.484	50	30		FEEARL
O=C([O-])CN1C(=O)C(=O)C(=C([O-])c2ccccc2)[C@@H]1c1ccc(F)cc1	ZINC000102524893	205973500	/nfs/dbraw/zinc/97/35/00/205973500.db2.gz	BLYKBNFUDWEBCE-UYTDBDHRSA-N	-2	0	355.321	2.332	50	30		FEEARL
O=S(=O)([O-])c1ccc(N=NC(N=Nc2nnn[n-]2)c2ccccc2)cc1	ZINC000252679459	527261323	/nfs/dbraw/zinc/26/13/23/527261323.db2.gz	MUDIQZWOZHISQS-UHFFFAOYSA-N	-2	0	372.370	2.004	50	30		FEEARL
C=CCNC(=S)N/N=C/c1ccc(-c2cc(C(=O)[O-])cc(C(=O)[O-])c2)o1	ZINC000002123639	204027393	/nfs/dbraw/zinc/02/73/93/204027393.db2.gz	RIUBRIVOQLIXJI-DJKKODMXSA-N	-2	0	373.390	2.327	50	30		FEEARL
Cc1[n-]n(-c2ccccc2)c(=O)c1N=Nc1ccc(C(=O)[O-])cc1[N+](=O)[O-]	ZINC000013590104	539588224	/nfs/dbraw/zinc/58/82/24/539588224.db2.gz	YXLKLPXMYWXKSZ-CYVLTUHYSA-N	-2	0	367.321	2.484	50	30		FEEARL
O=C([O-])c1ccccc1N[C@H]1C=CC(=O)[C@H]1Nc1ccccc1C(=O)[O-]	ZINC000004663743	207035069	/nfs/dbraw/zinc/03/50/69/207035069.db2.gz	VUEWEFGPBIWPIJ-RDJZCZTQSA-N	-2	0	352.346	2.483	50	30		FEEARL
Cc1[n-]n(-c2ccccc2)c(=O)c1N=Nc1ccc(C(=O)[O-])cc1[N+](=O)[O-]	ZINC000252640846	549674792	/nfs/dbraw/zinc/67/47/92/549674792.db2.gz	YXLKLPXMYWXKSZ-UHFFFAOYSA-N	-2	0	367.321	2.484	50	30		FEEARL
O=C([N-]C1CC1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(=O)[N-]C1CC1	ZINC000002565332	527485671	/nfs/dbraw/zinc/48/56/71/527485671.db2.gz	QPBPXSPDDYIXAA-UHFFFAOYSA-N	-2	0	368.224	2.085	50	30		FEEARL
C=CCNC(=O)c1ccccc1[N-]S(=O)(=O)c1cccc(C(=O)[O-])c1	ZINC000012508267	539562613	/nfs/dbraw/zinc/56/26/13/539562613.db2.gz	SQLPVZNQWSFBHY-UHFFFAOYSA-N	-2	0	360.391	2.101	50	30		FEEARL
O=C([O-])CN1C(=O)C(=O)C(=C([O-])c2ccccc2)[C@H]1c1ccc(F)cc1	ZINC000102524901	209236437	/nfs/dbraw/zinc/23/64/37/209236437.db2.gz	BLYKBNFUDWEBCE-IBOXJLQUSA-N	-2	0	355.321	2.332	50	30		FEEARL
Cc1[n-]n(-c2ccccc2)c(=O)c1N=Nc1ccc(S(=O)(=O)[O-])cc1	ZINC000012403889	207369289	/nfs/dbraw/zinc/36/92/89/207369289.db2.gz	NKTYUDPGWKZYKR-SDXDJHTJSA-N	-2	0	358.379	2.124	50	30		FEEARL
COc1cc(OC)c([N-]S(=O)(=O)c2ccc(C#N)cc2)c(C(=O)[O-])c1	ZINC000058268661	540837089	/nfs/dbraw/zinc/83/70/89/540837089.db2.gz	DMNHHZLQLVTDTD-UHFFFAOYSA-N	-2	0	362.363	2.074	50	30		FEEARL
CC(C)=CC[C@@]1(C(=O)[O-])CCCN(C(=O)c2cc(C#N)c(=O)[n-]c2C)C1	ZINC000091707983	542821420	/nfs/dbraw/zinc/82/14/20/542821420.db2.gz	OGQWYALFKQYKQW-IBGZPJMESA-N	-2	0	357.410	2.218	50	30		FEEARL
O=C([O-])c1ccccc1N[C@@H]1C=CC(=O)[C@@H]1Nc1ccccc1C(=O)[O-]	ZINC000004663740	210549148	/nfs/dbraw/zinc/54/91/48/210549148.db2.gz	VUEWEFGPBIWPIJ-NVXWUHKLSA-N	-2	0	352.346	2.483	50	30		FEEARL
N#Cc1cc(C(=O)c2ccccc2[O-])cn(-c2ccccc2C(=O)[O-])c1=O	ZINC000014141229	211078385	/nfs/dbraw/zinc/07/83/85/211078385.db2.gz	XFVSFJFLTYHGPS-UHFFFAOYSA-N	-2	0	360.325	2.344	50	30		FEEARL
C=CCN1C(=O)[N-]C(=O)/C(=C/c2ccc(-c3cccc(C(=O)[O-])c3)o2)C1=O	ZINC000004746592	210104806	/nfs/dbraw/zinc/10/48/06/210104806.db2.gz	WQXGKQKGHYZGPC-UVTDQMKNSA-N	-2	0	366.329	2.293	50	30		FEEARL
COc1cc([C@H]2[N-]c3nonc3N=C3CCCC(=O)C32)cc(OC)c1[O-]	ZINC000012322575	539554251	/nfs/dbraw/zinc/55/42/51/539554251.db2.gz	JNAASYFXWWQGGV-CQSZACIVSA-N	-2	0	358.354	2.378	50	30		FEEARL
N#CC(CCC(=O)[O-])(CCC(=O)[O-])S(=O)(=O)c1ccc(Cl)cc1	ZINC000003121864	210450951	/nfs/dbraw/zinc/45/09/51/210450951.db2.gz	LDBNAVPGDFJTLO-UHFFFAOYSA-N	-2	0	359.787	2.106	50	30		FEEARL
O=C([O-])c1ccc(NC=C2C(=O)[N-]C(=S)N(c3ccccc3)C2=O)cc1	ZINC000004739409	539391167	/nfs/dbraw/zinc/39/11/67/539391167.db2.gz	IDJARYAGKBNGHJ-LEBHLANCSA-N	-2	0	367.386	2.151	50	30		FEEARL
O=[N+]([O-])c1ccc([O-])c(/C=N/CC/N=C/c2cc([N+](=O)[O-])ccc2[O-])c1	ZINC000001670414	263144258	/nfs/dbraw/zinc/14/42/58/263144258.db2.gz	YLTXOGYEOSBKDA-BEQMOXJMSA-N	-2	0	358.310	2.452	50	30		FEEARL
O=C([O-])c1ccccc1N[C@@H]1C=CC(=O)[C@H]1Nc1ccccc1C(=O)[O-]	ZINC000004663742	539389109	/nfs/dbraw/zinc/38/91/09/539389109.db2.gz	VUEWEFGPBIWPIJ-WBVHZDCISA-N	-2	0	352.346	2.483	50	30		FEEARL
C=CCN1C(=O)[N-]C(=O)/C(=C\c2ccc(-c3ccccc3C(=O)[O-])o2)C1=O	ZINC000004739749	539391540	/nfs/dbraw/zinc/39/15/40/539391540.db2.gz	MIOKQRWTHSKIRP-GXDHUFHOSA-N	-2	0	366.329	2.293	50	30		FEEARL