smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
C#CCOc1ccc(CN2CCc3c(nc(N4C[C@@H](C)O[C@@H](C)C4)[n-]c3=O)C2)cc1OC	ZINC000019497579	568854102	/nfs/dbraw/zinc/85/41/02/568854102.db2.gz	VJMUBPNLXFUPRA-CALCHBBNSA-N	-1	3	438.528	2.375	40	30		IEEBHM
COC(=O)[C@H]1C(=O)C2=C(C[C@H]1C)NC(=O)C[C@H]2c1cc(Br)c([O-])c(OC)c1	ZINC000009559961	569297331	/nfs/dbraw/zinc/29/73/31/569297331.db2.gz	NXSISCUBSDSTEL-UYNUJQBQSA-N	-1	3	438.274	2.419	40	30		IEEBHM
CC(C)(C)NNC(=Cc1occc(=O)c1[O-])C(=O)Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]	ZINC000102946989	518705123	/nfs/dbraw/zinc/70/51/23/518705123.db2.gz	XVOMJAHJARLQPW-UDWIEESQSA-N	-1	3	433.377	2.087	40	30		IEEBHM
O=C1[N-]C(=O)N(c2ccc(I)cc2)C(=O)C1=CNc1ccncc1	ZINC000408537672	555781819	/nfs/dbraw/zinc/78/18/19/555781819.db2.gz	WPKUHENQMITWQH-CYBMUJFWSA-N	-1	3	434.193	2.288	40	30		IEEBHM
CCOc1cc(C=NNC(=N)c2nc3ccccc3[n+]([O-])c2N)cc(Br)c1[O-]	ZINC000016688236	556626036	/nfs/dbraw/zinc/62/60/36/556626036.db2.gz	DVCCHLVZGDXHND-LSFURLLWSA-N	-1	3	445.277	2.057	40	30		IEEBHM
COc1ccc(S(=O)(=O)N/N=C/c2cc(Br)c([O-])c(OC)c2)cc1OC	ZINC000408864460	556873001	/nfs/dbraw/zinc/87/30/01/556873001.db2.gz	VZUKIMZYLLDXKY-GIJQJNRQSA-N	-1	3	445.291	2.493	40	30		IEEBHM
COc1ccc(CNC(=O)CSc2nnc([N-][NH+]=Cc3cccc(OC)c3O)[n-]2)cc1	ZINC000020248716	557003414	/nfs/dbraw/zinc/00/34/14/557003414.db2.gz	DMVUVOHCJUNNRY-SSDVNMTOSA-N	-1	3	442.501	2.382	40	30		IEEBHM
COc1cc(C=Nn2c(=O)[nH]c3ccccc3c2=O)cc(I)c1[O-]	ZINC000409354516	557080902	/nfs/dbraw/zinc/08/09/02/557080902.db2.gz	GTZUENRDVPXCIV-UHFFFAOYSA-N	-1	3	437.193	2.303	40	30		IEEBHM
COC(=O)C(=O)[N-][C@H](n1nnc2ccccc21)C(F)(F)C(F)(F)C(F)(F)C(F)F	ZINC000101673066	568849262	/nfs/dbraw/zinc/84/92/62/568849262.db2.gz	MQWIHJGWZLDZND-LLVKDONJSA-N	-1	3	434.243	2.390	40	30		IEEBHM
C=CCc1cc(CN2CCC[C@H](c3cc(=O)[n-]c(N4CCOCC4)n3)C2)cc(OC)c1O	ZINC000019549385	568854775	/nfs/dbraw/zinc/85/47/75/568854775.db2.gz	PSWHWLVBRXIFIX-IBGZPJMESA-N	-1	3	440.544	2.429	40	30		IEEBHM
O=C(CSc1nnc([N-][NH+]=Cc2ccc(O)cc2)[n-]1)Nc1ccc2c(c1)OCCO2	ZINC000020457368	527049653	/nfs/dbraw/zinc/04/96/53/527049653.db2.gz	GIYMOZHHAYROKQ-KEBDBYFISA-N	-1	3	426.458	2.458	40	30		IEEBHM
O=C(CSc1nnc(NN=Cc2ccc(O)cc2)[n-]1)Nc1ccc2c(c1)OCCO2	ZINC000020457368	527049656	/nfs/dbraw/zinc/04/96/56/527049656.db2.gz	GIYMOZHHAYROKQ-KEBDBYFISA-N	-1	3	426.458	2.458	40	30		IEEBHM
C=CCc1cc(CN2CCC[C@@H](c3cc(=O)[n-]c(N4CCOCC4)n3)C2)cc(OC)c1O	ZINC000019549383	568854738	/nfs/dbraw/zinc/85/47/38/568854738.db2.gz	PSWHWLVBRXIFIX-LJQANCHMSA-N	-1	3	440.544	2.429	40	30		IEEBHM
CCOC(=O)CSc1nnc([N-]C(=O)c2sc3nc(N)c(C#N)cc3c2N)s1	ZINC000104556328	568904470	/nfs/dbraw/zinc/90/44/70/568904470.db2.gz	IVOAVHXRDVTWMH-UHFFFAOYSA-N	-1	3	435.516	2.091	40	30		IEEBHM
COC(=O)[C@H]1C(=O)C2=C(C[C@H]1C)NC(=O)C[C@@H]2c1cc(Br)c([O-])c(OC)c1	ZINC000009559963	569297336	/nfs/dbraw/zinc/29/73/36/569297336.db2.gz	NXSISCUBSDSTEL-FFTROKDMSA-N	-1	3	438.274	2.419	40	30		IEEBHM
COC(=O)C(=O)[N-][C@@H](n1nnc2ccccc21)C(F)(F)C(F)(F)C(F)(F)C(F)F	ZINC000101673072	568849259	/nfs/dbraw/zinc/84/92/59/568849259.db2.gz	MQWIHJGWZLDZND-NSHDSACASA-N	-1	3	434.243	2.390	40	30		IEEBHM
C=CCS(=O)(=O)N1CCC[C@H](c2nc3c(c(=O)[n-]2)CN(Cc2cccs2)CC3)C1	ZINC000019016121	568853515	/nfs/dbraw/zinc/85/35/15/568853515.db2.gz	VUWMNLQBJJDFHC-HNNXBMFYSA-N	-1	3	434.587	2.085	40	30		IEEBHM
C#CCOc1ccc(CN2CCc3c(nc(N4C[C@H](C)O[C@@H](C)C4)[n-]c3=O)C2)cc1OC	ZINC000019497580	568854138	/nfs/dbraw/zinc/85/41/38/568854138.db2.gz	VJMUBPNLXFUPRA-IRXDYDNUSA-N	-1	3	438.528	2.375	40	30		IEEBHM
CCN(CC)S(=O)(=O)c1cc([N+](=O)[O-])ccc1[N-]N=C1c2ccccc2N(C)C1=O	ZINC000100191431	557111569	/nfs/dbraw/zinc/11/15/69/557111569.db2.gz	CTIWXHBUSHYPDF-UZYVYHOESA-N	-1	3	431.474	2.418	40	30		IEEBHM
O=C1[N-]C(=O)N(c2ccc(I)cc2)C(=O)C1=CNc1ccncc1	ZINC000408537675	555781728	/nfs/dbraw/zinc/78/17/28/555781728.db2.gz	WPKUHENQMITWQH-ZDUSSCGKSA-N	-1	3	434.193	2.288	40	30		IEEBHM
COc1cc(CN=Nc2ncc(F)c(N3CCOCC3)n2)cc(Br)c1[O-]	ZINC000408730228	556179247	/nfs/dbraw/zinc/17/92/47/556179247.db2.gz	PEPIMVDZAGONNO-UHFFFAOYSA-N	-1	3	426.246	2.375	40	30		IEEBHM
CCCCn1c(NN=Cc2cc(Br)ccc2[O-])nc2c1c(=O)[nH]c(=O)n2C	ZINC000005220319	556037765	/nfs/dbraw/zinc/03/77/65/556037765.db2.gz	URASUWMEJXMINW-DJKKODMXSA-N	-1	3	435.282	2.138	40	30		IEEBHM
C=CCS(=O)(=O)N1CCC[C@@H]1c1nc2c(c(=O)[n-]1)CN(Cc1ccc(OC)cc1)CC2	ZINC000019555540	568854419	/nfs/dbraw/zinc/85/44/19/568854419.db2.gz	ZLRQDAMOTHVNOM-HXUWFJFHSA-N	-1	3	444.557	2.402	40	30		IEEBHM
CC(C)CCn1c(NN=Cc2cc(Br)ccc2[O-])nc2c1c(=O)[nH]c(=O)n2C	ZINC000039733477	519700596	/nfs/dbraw/zinc/70/05/96/519700596.db2.gz	AOHFYGDHOWHJLS-UKWGHVSLSA-N	-1	3	449.309	2.384	40	30		IEEBHM
CN1c2ccccc2C(=N[N-]c2ccc([N+](=O)[O-])cc2S(=O)(=O)N2CCCC2)C1=O	ZINC000100260660	557112007	/nfs/dbraw/zinc/11/20/07/557112007.db2.gz	SNLKNCJNTIUOMW-UZYVYHOESA-N	-1	3	429.458	2.172	40	30		IEEBHM
COc1cc(/C=N/NS(=O)(=O)c2ccc(NC(C)=O)cc2)cc(Br)c1[O-]	ZINC000408827134	556866537	/nfs/dbraw/zinc/86/65/37/556866537.db2.gz	GAYKUNSRKBFSIP-GIJQJNRQSA-N	-1	3	442.291	2.434	40	30		IEEBHM
COc1cc(/C=N/NS(=O)(=O)c2ccc3c(c2)OCCO3)cc(Br)c1[O-]	ZINC000059436999	557820936	/nfs/dbraw/zinc/82/09/36/557820936.db2.gz	VACSUTLPOUNQIL-GIJQJNRQSA-N	-1	3	443.275	2.247	40	30		IEEBHM
C#CCOc1ccc(CN2CCc3c(nc(N4C[C@@H](C)O[C@H](C)C4)[n-]c3=O)C2)cc1OC	ZINC000072347488	518326457	/nfs/dbraw/zinc/32/64/57/518326457.db2.gz	VJMUBPNLXFUPRA-IAGOWNOFSA-N	-1	3	438.528	2.375	40	30		IEEBHM
COc1cc(/C=N/[N-]S(=O)(=O)c2ccccc2[N+](=O)[O-])cc(Br)c1O	ZINC000408863837	556873152	/nfs/dbraw/zinc/87/31/52/556873152.db2.gz	UWLVJTRIXZOAIO-LZYBPNLTSA-N	-1	3	430.236	2.384	40	30		IEEBHM
CCSc1nnc(NC(=O)CSc2nnc([N-][NH+]=Cc3cnn(CC)c3)[n-]2)s1	ZINC000020215363	556999169	/nfs/dbraw/zinc/99/91/69/556999169.db2.gz	HRZSIKBYTBXQEJ-PJQLUOCWSA-N	-1	3	438.568	2.161	40	30		IEEBHM
C=CCS(=O)(=O)N1CCC[C@H]1c1nc2c(c(=O)[n-]1)CN(Cc1ccc(OC)cc1)CC2	ZINC000019555537	568854475	/nfs/dbraw/zinc/85/44/75/568854475.db2.gz	ZLRQDAMOTHVNOM-FQEVSTJZSA-N	-1	3	444.557	2.402	40	30		IEEBHM
COC(=O)[C@H]1C(=O)C2=C(C[C@@H]1C)NC(=O)C[C@H]2c1cc(Br)c([O-])c(OC)c1	ZINC000009559962	569297316	/nfs/dbraw/zinc/29/73/16/569297316.db2.gz	NXSISCUBSDSTEL-KPWYMIHSSA-N	-1	3	438.274	2.419	40	30		IEEBHM
COC(=O)[C@H]1C(=O)C2=C(C[C@@H]1C)NC(=O)C[C@@H]2c1cc(Br)c([O-])c(OC)c1	ZINC000009559964	569297340	/nfs/dbraw/zinc/29/73/40/569297340.db2.gz	NXSISCUBSDSTEL-SVIKCVJRSA-N	-1	3	438.274	2.419	40	30		IEEBHM
COc1cc(/C=N/n2cnnc2-n2nc(C)cc2C)cc(I)c1[O-]	ZINC000016283382	556596995	/nfs/dbraw/zinc/59/69/95/556596995.db2.gz	XUWILAUTPMDWAH-CNHKJKLMSA-N	-1	3	438.229	2.282	40	30		IEEBHM