smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
Cc1ccc([N+](=O)[O-])cc1NC(=O)C(=O)Cc1cc(=O)oc2cc([O-])ccc12	ZINC000006488236	204179541	/nfs/dbraw/zinc/17/95/41/204179541.db2.gz	ZJCNOBLJMMWFRC-UHFFFAOYSA-N	-1	1	382.328	2.466	40	5		GEBBMM
CNC(=O)/C=C/c1ccc(S(=O)(=O)[N-]c2cccc([N+](=O)[O-])c2C)cc1	ZINC000223292540	571001734	/nfs/dbraw/zinc/00/17/34/571001734.db2.gz	OSZDTDZDIBMXAV-DHZHZOJOSA-N	-1	1	375.406	2.463	40	5		GEBBMM
Nc1cc(=O)[n-]c(Sc2c([N+](=O)[O-])cc(C(F)(F)F)cc2[N+](=O)[O-])n1	ZINC000016383347	570376377	/nfs/dbraw/zinc/37/63/77/570376377.db2.gz	BLOJTZSVWOHMJF-UHFFFAOYSA-N	-1	1	377.260	2.339	40	5		GEBBMM
Cc1ccc([N+](=O)[O-])cc1[N-]S(=O)(=O)c1cc2oc(=O)n(C)c2cc1C	ZINC000223339028	571045798	/nfs/dbraw/zinc/04/57/98/571045798.db2.gz	IJOCSHOBPKEVLN-UHFFFAOYSA-N	-1	1	377.378	2.457	40	5		GEBBMM
CNC(=O)[C@@H](C)Oc1ccc(S(=O)(=O)[N-]c2cc([N+](=O)[O-])ccc2C)cc1	ZINC000408593360	529895379	/nfs/dbraw/zinc/89/53/79/529895379.db2.gz	MMFHUVBVOQOMNG-GFCCVEGCSA-N	-1	1	393.421	2.217	40	5		GEBBMM
O=C1N[C@@H](c2ccc([N+](=O)[O-])o2)C(=C([O-])c2ccccc2)[C@@](O)(C(F)(F)F)N1	ZINC000005445110	204132427	/nfs/dbraw/zinc/13/24/27/204132427.db2.gz	ZTTWTEHYVSFHSW-TYNCELHUSA-N	-1	1	399.281	2.292	40	5		GEBBMM
Cc1cc([N+](=O)[O-])ccc1[N-]S(=O)(=O)c1ccc(OCC(=O)N(C)C)cc1	ZINC000223308358	571002739	/nfs/dbraw/zinc/00/27/39/571002739.db2.gz	KPNKAXNZTYQDMZ-UHFFFAOYSA-N	-1	1	393.421	2.171	40	5		GEBBMM
CCNC(=O)c1cc(S(=O)(=O)[N-]c2cccc([N+](=O)[O-])c2C)ccc1OC	ZINC000010008933	204329301	/nfs/dbraw/zinc/32/93/01/204329301.db2.gz	OVGMDWDVTJTLPL-UHFFFAOYSA-N	-1	1	393.421	2.462	40	5		GEBBMM
Cc1c([N-]S(=O)(=O)c2ccc(N3C(=O)CCC3=O)cc2)cccc1[N+](=O)[O-]	ZINC000225082128	206035712	/nfs/dbraw/zinc/03/57/12/206035712.db2.gz	LQMAWMYZLKNIGP-UHFFFAOYSA-N	-1	1	389.389	2.357	40	5		GEBBMM
COCCNC(=O)c1cc(S(=O)(=O)[N-]c2cccc([N+](=O)[O-])c2)ccc1C	ZINC000408612830	231080151	/nfs/dbraw/zinc/08/01/51/231080151.db2.gz	ZCBHAYOUSKLEOA-UHFFFAOYSA-N	-1	1	393.421	2.080	40	5		GEBBMM
COc1cc(/C=C2/NC(=S)[N-]C2=O)ccc1OC(=O)c1ccc([N+](=O)[O-])cc1	ZINC000105669315	533471752	/nfs/dbraw/zinc/47/17/52/533471752.db2.gz	PFXWUPNSBQAVIS-MDWZMJQESA-N	-1	1	399.384	2.168	40	5		GEBBMM
CCNC(=O)c1cc(S(=O)(=O)[N-]c2cccc([N+](=O)[O-])c2)ccc1OC	ZINC000013681562	570667655	/nfs/dbraw/zinc/66/76/55/570667655.db2.gz	CEMNXFPJNSXODE-UHFFFAOYSA-N	-1	1	379.394	2.154	40	5		GEBBMM
Cc1cc(S(=O)(=O)[N-]c2ccc([N+](=O)[O-])cc2)ccc1OCC(=O)N(C)C	ZINC000223248853	570983032	/nfs/dbraw/zinc/98/30/32/570983032.db2.gz	LQEWFNCQEOJVAC-UHFFFAOYSA-N	-1	1	393.421	2.171	40	5		GEBBMM
COc1cc(/C=C2/NC(=S)[N-]C2=O)ccc1OC(=O)c1cccc([N+](=O)[O-])c1	ZINC000408730118	533471283	/nfs/dbraw/zinc/47/12/83/533471283.db2.gz	NOQSHLRKZMKUMH-NTUHNPAUSA-N	-1	1	399.384	2.168	40	5		GEBBMM
CN1CCN(c2ccc([N-]S(=O)(=O)c3ccccc3[N+](=O)[O-])cc2)CC1	ZINC000113941775	136192126	/nfs/dbraw/zinc/19/21/26/136192126.db2.gz	BKOVKRRJZHVWNO-UHFFFAOYSA-N	-1	1	376.438	2.147	40	5		GEBBMM
CNC(=O)/C=C/c1ccc(S(=O)(=O)[N-]c2cc([N+](=O)[O-])ccc2C)cc1	ZINC000223292460	571001677	/nfs/dbraw/zinc/00/16/77/571001677.db2.gz	FQEROULPDJPGOT-UXBLZVDNSA-N	-1	1	375.406	2.463	40	5		GEBBMM
Cc1c([N-]S(=O)(=O)c2ccc(OCC(=O)N(C)C)cc2)cccc1[N+](=O)[O-]	ZINC000223307639	571002730	/nfs/dbraw/zinc/00/27/30/571002730.db2.gz	NNERGPZQNAUJJF-UHFFFAOYSA-N	-1	1	393.421	2.171	40	5		GEBBMM
O=[N+]([O-])c1ccc(CN2CC[C@]3(C2)COCc2cnc(NC4CC4)nc23)cc1[O-]	ZINC000306131459	209102703	/nfs/dbraw/zinc/10/27/03/209102703.db2.gz	KFERBRWNSQGGAY-FQEVSTJZSA-N	-1	1	397.435	2.339	40	5		GEBBMM
COc1ccc([C@@H](C[N+](=O)[O-])c2c(NC(C)=O)[n-]n(-c3ccccc3)c2=O)cc1	ZINC000100924196	208384021	/nfs/dbraw/zinc/38/40/21/208384021.db2.gz	PGRCFMRWOBYMND-MSOLQXFVSA-N	-1	1	396.403	2.168	40	5		GEBBMM
Cc1ccc([N+](=O)[O-])cc1[N-]S(=O)(=O)c1ccc(OCC(=O)N(C)C)cc1	ZINC000223307560	208897969	/nfs/dbraw/zinc/89/79/69/208897969.db2.gz	XPQNIVOIGCZYAO-UHFFFAOYSA-N	-1	1	393.421	2.171	40	5		GEBBMM
COc1ccc([C@H](C[N+](=O)[O-])c2c(NC(C)=O)[n-]n(-c3ccccc3)c2=O)cc1	ZINC000000938779	209280221	/nfs/dbraw/zinc/28/02/21/209280221.db2.gz	PGRCFMRWOBYMND-ZWKOTPCHSA-N	-1	1	396.403	2.168	40	5		GEBBMM
O=c1c([N+](=O)[O-])c(C=Cc2ccc([O-])c(Br)c2)[nH]c2ncnn21	ZINC000016384236	210189798	/nfs/dbraw/zinc/18/97/98/210189798.db2.gz	NAFVQGNYCZFTJZ-HNQUOIGGSA-N	-1	1	378.142	2.377	40	5		GEBBMM
O=C1CC([O-])=NC(Sc2c([N+](=O)[O-])cc(C(F)(F)F)cc2[N+](=O)[O-])=N1	ZINC000016383351	210188702	/nfs/dbraw/zinc/18/87/02/210188702.db2.gz	WRZQGSAEIWFFGE-UHFFFAOYSA-N	-1	1	378.244	2.462	40	5		GEBBMM
O=c1cc(O)nc(Sc2c([N+](=O)[O-])cc(C(F)(F)F)cc2[N+](=O)[O-])[n-]1	ZINC000016383351	210188706	/nfs/dbraw/zinc/18/87/06/210188706.db2.gz	WRZQGSAEIWFFGE-UHFFFAOYSA-N	-1	1	378.244	2.462	40	5		GEBBMM
CNC(=O)[C@H](C)Oc1ccc(S(=O)(=O)[N-]c2cc([N+](=O)[O-])ccc2C)cc1	ZINC000408593364	529918028	/nfs/dbraw/zinc/91/80/28/529918028.db2.gz	MMFHUVBVOQOMNG-LBPRGKRZSA-N	-1	1	393.421	2.217	40	5		GEBBMM
Cc1cc(S(=O)(=O)[N-]c2cccc([N+](=O)[O-])c2)ccc1OCC(=O)N(C)C	ZINC000223247570	570983225	/nfs/dbraw/zinc/98/32/25/570983225.db2.gz	PWEULARPZPDUJV-UHFFFAOYSA-N	-1	1	393.421	2.171	40	5		GEBBMM
CNC(=O)[C@@H](C)Oc1ccc(S(=O)(=O)[N-]c2cccc([N+](=O)[O-])c2C)cc1	ZINC000408593605	529895273	/nfs/dbraw/zinc/89/52/73/529895273.db2.gz	MPYNZWHAZNNWJF-GFCCVEGCSA-N	-1	1	393.421	2.217	40	5		GEBBMM
CNC(=O)/C=C/c1ccc(S(=O)(=O)[N-]c2ccc([N+](=O)[O-])cc2C)cc1	ZINC000223293340	211826642	/nfs/dbraw/zinc/82/66/42/211826642.db2.gz	PYPZZKOTZNOZPK-BJMVGYQFSA-N	-1	1	375.406	2.463	40	5		GEBBMM
O=C1N[C@@H](c2ccc([N+](=O)[O-])o2)C(=C([O-])c2ccccc2)[C@@](O)(C(F)(F)F)N1	ZINC000005445109	570594261	/nfs/dbraw/zinc/59/42/61/570594261.db2.gz	ZTTWTEHYVSFHSW-SLEUVZQESA-N	-1	1	399.281	2.292	40	5		GEBBMM
COc1ccc(-c2noc(C[N-]S(=O)(=O)c3ccc([N+](=O)[O-])cc3)n2)cc1	ZINC000223770602	570326051	/nfs/dbraw/zinc/32/60/51/570326051.db2.gz	PFEGOUQGVWNCRE-UHFFFAOYSA-N	-1	1	390.377	2.132	40	5		GEBBMM
COC(=O)COc1ccc(S(=O)(=O)[N-]c2cccc([N+](=O)[O-])c2)cc1C	ZINC000006348447	570360705	/nfs/dbraw/zinc/36/07/05/570360705.db2.gz	XOBMKDIRFBRLAE-UHFFFAOYSA-N	-1	1	380.378	2.256	40	5		GEBBMM
CNC(=O)c1cc(S(=O)(=O)[N-]c2cc([N+](=O)[O-])ccc2C)ccc1OC	ZINC000013680481	210077738	/nfs/dbraw/zinc/07/77/38/210077738.db2.gz	WACDASRUZFBFJV-UHFFFAOYSA-N	-1	1	379.394	2.072	40	5		GEBBMM
O=C(Nc1nnc(NC(=O)c2ccc([N+](=O)[O-])cc2)[n-]1)c1ccc([N+](=O)[O-])cc1	ZINC000001575157	209333858	/nfs/dbraw/zinc/33/38/58/209333858.db2.gz	ZECVYBACNYFDAJ-UHFFFAOYSA-N	-1	1	397.307	2.126	40	5		GEBBMM
O=C(Nc1n[n-]c(NC(=O)c2ccc([N+](=O)[O-])cc2)n1)c1ccc([N+](=O)[O-])cc1	ZINC000001575157	209333864	/nfs/dbraw/zinc/33/38/64/209333864.db2.gz	ZECVYBACNYFDAJ-UHFFFAOYSA-N	-1	1	397.307	2.126	40	5		GEBBMM
[O-][n+]1c2[n-]c3ccccc3c2[n+]([O-])c2cc(I)ccc21	ZINC000001713816	209336342	/nfs/dbraw/zinc/33/63/42/209336342.db2.gz	JAFVZRCRZJEVER-UHFFFAOYSA-N	-1	1	377.141	2.346	40	5		GEBBMM
CC(=O)NCCc1ccc(S(=O)(=O)[N-]c2cccc([N+](=O)[O-])c2C)cc1	ZINC000135686745	211485230	/nfs/dbraw/zinc/48/52/30/211485230.db2.gz	IHMNGQJHMBVJPC-UHFFFAOYSA-N	-1	1	377.422	2.383	40	5		GEBBMM
COc1ccc([C@@H](C[N+](=O)[O-])c2c(NC(C)=O)[n-]n(-c3ccccc3)c2=O)cc1	ZINC000000938781	212197060	/nfs/dbraw/zinc/19/70/60/212197060.db2.gz	PGRCFMRWOBYMND-QZTJIDSGSA-N	-1	1	396.403	2.168	40	5		GEBBMM
COC(=O)COc1ccc(S(=O)(=O)[N-]c2cccc([N+](=O)[O-])c2C)cc1	ZINC000408582514	533563507	/nfs/dbraw/zinc/56/35/07/533563507.db2.gz	CVFMBFIVOAYYFV-UHFFFAOYSA-N	-1	1	380.378	2.256	40	5		GEBBMM
Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)[N-]c1cccc(N(C)S(C)(=O)=O)c1	ZINC000408705611	534346812	/nfs/dbraw/zinc/34/68/12/534346812.db2.gz	JWZLUELSTRCQQF-UHFFFAOYSA-N	-1	1	399.450	2.100	40	5		GEBBMM
Cc1n[nH]c(SC(=Cc2cc([N+](=O)[O-])ccc2N2CCOCC2)C(=O)[O-])n1	ZINC000409189245	534523105	/nfs/dbraw/zinc/52/31/05/534523105.db2.gz	NUBCCQDEDHQDRY-ZROIWOOFSA-N	-1	1	391.409	2.076	40	5		GEBBMM
Cc1nc(SC(=Cc2cc([N+](=O)[O-])ccc2N2CCOCC2)C(=O)[O-])n[nH]1	ZINC000409189245	534523110	/nfs/dbraw/zinc/52/31/10/534523110.db2.gz	NUBCCQDEDHQDRY-ZROIWOOFSA-N	-1	1	391.409	2.076	40	5		GEBBMM
CNC(=O)c1cc(S(=O)(=O)[N-]c2cccc([N+](=O)[O-])c2C)ccc1OC	ZINC000010008835	221095867	/nfs/dbraw/zinc/09/58/67/221095867.db2.gz	TYRGLPSVYWLWRP-UHFFFAOYSA-N	-1	1	379.394	2.072	40	5		GEBBMM
Cc1cc2c(cc1S(=O)(=O)[N-]c1cccc([N+](=O)[O-])c1C)oc(=O)n2C	ZINC000223339113	571045725	/nfs/dbraw/zinc/04/57/25/571045725.db2.gz	JFKZXWCWZHJDDC-UHFFFAOYSA-N	-1	1	377.378	2.457	40	5		GEBBMM
CCNC(=O)c1cc(S(=O)(=O)[N-]c2cc([N+](=O)[O-])ccc2C)ccc1OC	ZINC000013681043	570667569	/nfs/dbraw/zinc/66/75/69/570667569.db2.gz	VQUVEIBQRLUURX-UHFFFAOYSA-N	-1	1	393.421	2.462	40	5		GEBBMM
COc1cccc(-c2noc(C[N-]S(=O)(=O)c3ccc([N+](=O)[O-])cc3)n2)c1	ZINC000223770517	570325898	/nfs/dbraw/zinc/32/58/98/570325898.db2.gz	OUKPRENVJLUFSO-UHFFFAOYSA-N	-1	1	390.377	2.132	40	5		GEBBMM
COc1ccc([C@H](C[N+](=O)[O-])c2c(NC(C)=O)[n-]n(-c3ccccc3)c2=O)cc1	ZINC000100924189	570781116	/nfs/dbraw/zinc/78/11/16/570781116.db2.gz	PGRCFMRWOBYMND-ROUUACIJSA-N	-1	1	396.403	2.168	40	5		GEBBMM
CNC(=O)[C@H](C)Oc1ccc(S(=O)(=O)[N-]c2cccc([N+](=O)[O-])c2C)cc1	ZINC000408593607	529918158	/nfs/dbraw/zinc/91/81/58/529918158.db2.gz	MPYNZWHAZNNWJF-LBPRGKRZSA-N	-1	1	393.421	2.217	40	5		GEBBMM