smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
O=C1[C@H](/N=C\c2cc(Br)ccc2[O-])CCN1Cc1ccc(F)cc1	ZINC000588578112	834595455	/nfs/dbraw/zinc/59/54/55/834595455.db2.gz	UQKZKSKLODTYCQ-LIQPLZLLSA-N	-1	3	391.240	3.514	10	30		GHEEHM
Brc1cccc(C=NNc2nnc(SCc3ccccn3)[n-]2)c1	ZINC000005937037	570462110	/nfs/dbraw/zinc/46/21/10/570462110.db2.gz	OIIVGRQTLQHYFC-GIJQJNRQSA-N	-1	3	389.282	3.701	10	30		GHEEHM
Brc1cccc(C=[NH+][N-]c2nnc(SCc3ccccn3)[n-]2)c1	ZINC000005937037	570462111	/nfs/dbraw/zinc/46/21/11/570462111.db2.gz	OIIVGRQTLQHYFC-GIJQJNRQSA-N	-1	3	389.282	3.701	10	30		GHEEHM
O=C1[C@@H](/N=C\c2cc(Br)ccc2[O-])CCN1Cc1ccc(F)cc1	ZINC000588578113	834595834	/nfs/dbraw/zinc/59/58/34/834595834.db2.gz	UQKZKSKLODTYCQ-QZPXRHMKSA-N	-1	3	391.240	3.514	10	30		GHEEHM
Cc1cc([N+](=O)[O-])ccc1C([O-])=C(C#N)C(=O)Nc1ccc(F)c(Cl)c1	ZINC000102120446	872612699	/nfs/dbraw/zinc/61/26/99/872612699.db2.gz	CAAKKSOTVCOAAW-ZDUSSCGKSA-N	-1	3	375.743	3.657	10	30		GHEEHM
COc1ccc(NC=CC(=O)c2noc(C)c2C(=O)[N-]c2nccs2)cc1	ZINC000003049094	524379899	/nfs/dbraw/zinc/37/98/99/524379899.db2.gz	OIRWDROHFLLAJA-FPLPWBNLSA-N	-1	3	384.417	3.509	10	30		GHEEHM
CCOc1cc(/C=N/NC(=S)Nc2ccccc2)cc(Br)c1[O-]	ZINC000006418473	204178774	/nfs/dbraw/zinc/17/87/74/204178774.db2.gz	DEDOSAQQUQRONZ-VCHYOVAHSA-N	-1	3	394.294	3.874	10	30		GHEEHM
O=C1[C@H]2[C@@H](C(=O)N1c1ccccc1)C1(/C=N/[O-])c3ccccc3C2c2ccccc21	ZINC000101632879	527117834	/nfs/dbraw/zinc/11/78/34/527117834.db2.gz	INDQAPBGHBPJAY-RANLWXDFSA-N	-1	3	394.430	3.697	10	30		GHEEHM
[O-]c1ccc(Br)cc1/C=N\n1cnnc1SCc1ccccc1	ZINC000103764366	526342278	/nfs/dbraw/zinc/34/22/78/526342278.db2.gz	KFOFQWLFHHXERO-OCKHKDLRSA-N	-1	3	389.278	3.921	10	30		GHEEHM
O=C1[C@@H]2[C@H](C(=O)N1c1ccccc1)C1(/C=N/[O-])c3ccccc3C2c2ccccc21	ZINC000005377563	204129595	/nfs/dbraw/zinc/12/95/95/204129595.db2.gz	INDQAPBGHBPJAY-FRRXQRSVSA-N	-1	3	394.430	3.697	10	30		GHEEHM
Cc1ccc([O-])c(C(=O)Nc2nc(CC(=O)N3CC[C@H]4CCC[C@H]43)cs2)c1	ZINC000330291380	843531708	/nfs/dbraw/zinc/53/17/08/843531708.db2.gz	CTBPMJIRVYAWKG-CZUORRHYSA-N	-1	3	385.489	3.737	10	30		GHEEHM
Cc1ccc([O-])c(C(=O)Nc2nc(CC(=O)N3CC[C@H]4CCC[C@@H]43)cs2)c1	ZINC000330291379	843531998	/nfs/dbraw/zinc/53/19/98/843531998.db2.gz	CTBPMJIRVYAWKG-CJNGLKHVSA-N	-1	3	385.489	3.737	10	30		GHEEHM
O=S(=O)(c1ccc(/N=C\c2ccccc2[O-])cc1)N1CCc2ccccc21	ZINC000100236987	527269408	/nfs/dbraw/zinc/26/94/08/527269408.db2.gz	XRRQFZJELBESDH-JCMHNJIXSA-N	-1	3	378.453	3.894	10	30		GHEEHM
CCOc1cc(-c2cc(-c3ccc(NC(C)=O)cc3)nc(N)c2C#N)ccc1[O-]	ZINC000019848278	207166916	/nfs/dbraw/zinc/16/69/16/207166916.db2.gz	BGYCDCILPRXBLK-UHFFFAOYSA-N	-1	3	388.427	3.932	10	30		GHEEHM
O=S(=O)(c1ccc(/N=C/c2ccc([O-])cc2O)cc1)N1CCc2ccccc21	ZINC000100037749	527269289	/nfs/dbraw/zinc/26/92/89/527269289.db2.gz	NYSURDTYHSBZPZ-HYARGMPZSA-N	-1	3	394.452	3.600	10	30		GHEEHM
O=S(=O)(c1ccc(/N=C/c2ccc(O)cc2[O-])cc1)N1CCc2ccccc21	ZINC000100037749	527269294	/nfs/dbraw/zinc/26/92/94/527269294.db2.gz	NYSURDTYHSBZPZ-HYARGMPZSA-N	-1	3	394.452	3.600	10	30		GHEEHM
[O-]c1cc(O)ccc1/C=N/n1c(-c2ccco2)cs/c1=N\c1cccnc1	ZINC000012564285	526339561	/nfs/dbraw/zinc/33/95/61/526339561.db2.gz	GCIWFUYKVSPVTR-QLBZYLJCSA-N	-1	3	378.413	3.730	10	30		GHEEHM
O=C(NC([N-]c1ccccn1)(C(F)(F)F)C(F)(F)F)c1ccccc1F	ZINC000020494695	527466695	/nfs/dbraw/zinc/46/66/95/527466695.db2.gz	UFERAAOCPLNYTC-UHFFFAOYSA-N	-1	3	381.251	3.884	10	30		GHEEHM
C=CCn1c(SCc2nc3c4ccccc4oc3c(=O)[n-]2)nnc1C1CC1	ZINC000104924401	864692499	/nfs/dbraw/zinc/69/24/99/864692499.db2.gz	NTDCJIQZTQIVIQ-UHFFFAOYSA-N	-1	3	379.445	3.617	10	30		GHEEHM
CCN(CC)c1ccc(C=Nn2c(=S)[n-]nc2COc2ccccc2)cc1	ZINC000002357201	520886126	/nfs/dbraw/zinc/88/61/26/520886126.db2.gz	NTURTHMTKXCFBY-STZFKDTASA-N	-1	3	381.505	3.874	10	30		GHEEHM
Cc1ccc([O-])c(C(=O)Nc2nc(CC(=O)N3CC[C@@H]4CCC[C@@H]43)cs2)c1	ZINC000330291218	843531471	/nfs/dbraw/zinc/53/14/71/843531471.db2.gz	CTBPMJIRVYAWKG-BBRMVZONSA-N	-1	3	385.489	3.737	10	30		GHEEHM
N#CC(=C([O-])c1ccc(-c2noc(C(F)(F)F)n2)cc1)c1ccc(F)cn1	ZINC000170649844	570985018	/nfs/dbraw/zinc/98/50/18/570985018.db2.gz	KCWFLEYJEIHXGU-GFCCVEGCSA-N	-1	3	376.269	3.780	10	30		GHEEHM
C=CCCSc1nc2[n-]ncc2c(=O)n1-c1ccccc1Br	ZINC000002479469	209170612	/nfs/dbraw/zinc/17/06/12/209170612.db2.gz	JTHZXBZQXNARSX-UHFFFAOYSA-N	-1	3	377.267	3.540	10	30		GHEEHM
C=CCCSc1nc2n[n-]cc2c(=O)n1-c1ccccc1Br	ZINC000002479469	209170615	/nfs/dbraw/zinc/17/06/15/209170615.db2.gz	JTHZXBZQXNARSX-UHFFFAOYSA-N	-1	3	377.267	3.540	10	30		GHEEHM
COc1cc(/C=C\C(=O)c2cc(O)ccc2OC)cc(Br)c1[O-]	ZINC000588409667	841298573	/nfs/dbraw/zinc/29/85/73/841298573.db2.gz	JHNFVZAQQJIILD-HYXAFXHYSA-N	-1	3	379.206	3.774	10	30		GHEEHM
[O-]c1ccc(Br)cc1/C=N/c1ccc(N2CCOCC2)c(F)c1	ZINC000100456927	526341406	/nfs/dbraw/zinc/34/14/06/526341406.db2.gz	XEMOHTXIVVMCNS-RGVLZGJSSA-N	-1	3	379.229	3.881	10	30		GHEEHM
O=S(=O)(c1ccc(/N=C\c2ccc(O)cc2[O-])cc1)N1CCc2ccccc21	ZINC000005776399	527269196	/nfs/dbraw/zinc/26/91/96/527269196.db2.gz	NYSURDTYHSBZPZ-HMAPJEAMSA-N	-1	3	394.452	3.600	10	30		GHEEHM
N#Cc1ccccc1[N-]C(=S)NC(=O)C=Cc1ccc(Br)cc1	ZINC000005799669	570690706	/nfs/dbraw/zinc/69/07/06/570690706.db2.gz	SHRPUIFXJILWJB-JXMROGBWSA-N	-1	3	386.274	3.847	10	30		GHEEHM
Cc1ccc([O-])c(C(=O)Nc2nc(CC(=O)N3CC[C@@H]4CCC[C@H]43)cs2)c1	ZINC000330291382	843531618	/nfs/dbraw/zinc/53/16/18/843531618.db2.gz	CTBPMJIRVYAWKG-XJKSGUPXSA-N	-1	3	385.489	3.737	10	30		GHEEHM
O=C1[C@@H]2[C@@H](C(=O)N1c1ccccc1)C1c3ccccc3C2(/C=N/[O-])c2ccccc21	ZINC000101632884	527110983	/nfs/dbraw/zinc/11/09/83/527110983.db2.gz	INDQAPBGHBPJAY-KWSOSUNWSA-N	-1	3	394.430	3.697	10	30		GHEEHM
COc1ccc(/C=N/c2ccc(S(=O)(=O)N3CCCCCC3)cc2)cc1[O-]	ZINC000100037114	523456102	/nfs/dbraw/zinc/45/61/02/523456102.db2.gz	LRXPWFVVKDKZIB-RCCKNPSSSA-N	-1	3	388.489	3.716	10	30		GHEEHM
COc1ccc(C=[NH+][N-]c2nnc(SCc3ccc(F)cc3)[n-]2)cc1OC	ZINC000006246945	570473967	/nfs/dbraw/zinc/47/39/67/570473967.db2.gz	WOQIIIKKUPKENL-KEBDBYFISA-N	-1	3	387.440	3.699	10	30		GHEEHM
COc1ccc(C=NNc2nnc(SCc3ccc(F)cc3)[n-]2)cc1OC	ZINC000006246945	570473968	/nfs/dbraw/zinc/47/39/68/570473968.db2.gz	WOQIIIKKUPKENL-KEBDBYFISA-N	-1	3	387.440	3.699	10	30		GHEEHM
Cc1cc(=O)[n-]c(-c2ccc(NC(=O)c3cccc(SCC#N)c3)cc2)n1	ZINC000175692855	882573875	/nfs/dbraw/zinc/57/38/75/882573875.db2.gz	PMNILOIQCGKHOU-UHFFFAOYSA-N	-1	3	376.441	3.613	10	30		GHEEHM
Cc1cc([N+](=O)[O-])ccc1C([O-])=C(C#N)C(=O)Nc1ccc(F)c(Cl)c1	ZINC000102120441	872612779	/nfs/dbraw/zinc/61/27/79/872612779.db2.gz	CAAKKSOTVCOAAW-CYBMUJFWSA-N	-1	3	375.743	3.657	10	30		GHEEHM
O=S(=O)(c1ccc(/N=C/c2ccc([O-])cc2)cc1)N1CCc2ccccc21	ZINC000100037739	527268617	/nfs/dbraw/zinc/26/86/17/527268617.db2.gz	GPQNECBCNNBYSI-PXLXIMEGSA-N	-1	3	378.453	3.894	10	30		GHEEHM
O=C([O-])CC1S/C(=N/N=C/c2ccc(Cl)cc2)N(c2ccccc2)C1=O	ZINC000103707389	527631831	/nfs/dbraw/zinc/63/18/31/527631831.db2.gz	XRNDXSIDTSRKLO-KTOQODLBSA-N	-1	3	387.848	3.653	10	30		GHEEHM
N#CC(=C([O-])c1ccc(-c2noc(C(F)(F)F)n2)cc1)c1ccc(F)cn1	ZINC000170649843	570984736	/nfs/dbraw/zinc/98/47/36/570984736.db2.gz	KCWFLEYJEIHXGU-LBPRGKRZSA-N	-1	3	376.269	3.780	10	30		GHEEHM