smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
C=CCO[C@@H](Cn1ccnc1)c1c([O-])cc(Cl)cc1Cl	ZINC000504739862	257139436	/nfs/dbraw/zinc/13/94/36/257139436.db2.gz	LXUPEPFICBWVCV-ZDUSSCGKSA-N	-1	1	313.184	3.839	10	30		DHEEMM
Cc1coc([N-]C(=O)c2c(C)onc2-c2ccccc2)c1C#N	ZINC000583652979	336025037	/nfs/dbraw/zinc/02/50/37/336025037.db2.gz	OMUCRFKUGNTDJA-UHFFFAOYSA-N	-1	1	307.309	3.675	10	30		DHEEMM
C/C(=N\[O-])c1cccc(NC(=O)c2ccc(Cl)cc2F)c1	ZINC000020012939	182177678	/nfs/dbraw/zinc/17/76/78/182177678.db2.gz	JMDAFBVGMUKYGW-DJKKODMXSA-N	-1	1	306.724	3.930	10	30		DHEEMM
S=c1[n-]nc(NN=C(Cc2ccccc2)Cc2ccccc2)[nH]1	ZINC000020826836	526388499	/nfs/dbraw/zinc/38/84/99/526388499.db2.gz	NOLZOLMUHCQGKU-UHFFFAOYSA-N	-1	1	323.425	3.721	10	30		DHEEMM
COc1cc(/C=N/[O-])ccc1OCc1ccc(F)cc1Cl	ZINC000253573403	333776328	/nfs/dbraw/zinc/77/63/28/333776328.db2.gz	RJSFTCDASMBVOJ-QGMBQPNBSA-N	-1	1	309.724	3.875	10	30		DHEEMM
O=c1cc(-c2ccccc2)nc(NN=Cc2ccccc2Cl)[n-]1	ZINC000083296211	185221758	/nfs/dbraw/zinc/22/17/58/185221758.db2.gz	WYXMQVUBZWUYKS-ODLFYWEKSA-N	-1	1	324.771	3.536	10	30		DHEEMM
C=CCn1c(CCCc2ccc(OC)c(C)c2)n[n-]c1=S	ZINC000038773111	183009617	/nfs/dbraw/zinc/00/96/17/183009617.db2.gz	SEXXKDSNGMOJOE-UHFFFAOYSA-N	-1	1	303.431	3.619	10	30		DHEEMM
C[C@@H](NC(=O)c1ccc(C#N)c([O-])c1)c1ccc(F)cc1Cl	ZINC000188446254	334733287	/nfs/dbraw/zinc/73/32/87/334733287.db2.gz	XUXXOGPOAHNOCX-SECBINFHSA-N	-1	1	318.735	3.547	10	30		DHEEMM
O=C([O-])CCC(N=Nc1cccc2cccnc21)c1ccccc1	ZINC000005515140	181252441	/nfs/dbraw/zinc/25/24/41/181252441.db2.gz	CAXSNDZFCSHQRY-LTGZKZEYSA-N	-1	1	319.364	3.916	10	30		DHEEMM
C=CCSc1nc(Cc2ccccc2)c(C(C)C)c(=O)[n-]1	ZINC000005882171	181292162	/nfs/dbraw/zinc/29/21/62/181292162.db2.gz	JWJABSWHZFKAEO-UHFFFAOYSA-N	-1	1	300.427	3.762	10	30		DHEEMM
C=C(CN([O-])C(=O)OCC(Cl)(Cl)Cl)c1ccccc1	ZINC000584622452	337374994	/nfs/dbraw/zinc/37/49/94/337374994.db2.gz	YGYPYYSFGSYDDZ-UHFFFAOYSA-N	-1	1	324.591	3.898	10	30		DHEEMM
O=C([O-])c1ccc(O)c(C(=O)/C=C/c2ccc(Cl)cc2)c1	ZINC000584597793	337374506	/nfs/dbraw/zinc/37/45/06/337374506.db2.gz	RYPNNRRJDZMCOY-XVNBXDOJSA-N	-1	1	302.713	3.640	10	30		DHEEMM
C[C@@H](NC(=O)c1ccc(C#N)c([O-])c1)c1ccc(F)c(Cl)c1	ZINC000190992293	335390753	/nfs/dbraw/zinc/39/07/53/335390753.db2.gz	KQCRVCLMIZYJMB-SECBINFHSA-N	-1	1	318.735	3.547	10	30		DHEEMM
C[C@H](c1ccc(Cl)cc1)N(C)C(=O)c1ccc(C#N)c([O-])c1	ZINC000190103519	334923720	/nfs/dbraw/zinc/92/37/20/334923720.db2.gz	JVZXRGDBTPDOBT-LLVKDONJSA-N	-1	1	314.772	3.750	10	30		DHEEMM
O=C1c2ccccc2C(=O)C(CCCc2ccc(O)cc2)=C1[O-]	ZINC000584615825	337372705	/nfs/dbraw/zinc/37/27/05/337372705.db2.gz	IFZDINQDKXQWPI-UHFFFAOYSA-N	-1	1	308.333	3.606	10	30		DHEEMM
S=c1[n-]nc(NN=Cc2cccc(Oc3ccccc3)c2)[nH]1	ZINC000006340009	526389031	/nfs/dbraw/zinc/38/90/31/526389031.db2.gz	FYWRNRPXVQFYJE-MHWRWJLKSA-N	-1	1	311.370	3.706	10	30		DHEEMM
C/C(=N\[O-])c1ccccc1NC(=O)c1cc2c(s1)CCC2	ZINC000019809096	182152609	/nfs/dbraw/zinc/15/26/09/182152609.db2.gz	BZFYKQYDFDMNGJ-VCHYOVAHSA-N	-1	1	300.383	3.687	10	30		DHEEMM
N#Cc1ccc(-c2ccc(C(=O)N3CCCCC3)cc2)cc1[O-]	ZINC000065341709	184325178	/nfs/dbraw/zinc/32/51/78/184325178.db2.gz	DNZDJNABTCGVOQ-UHFFFAOYSA-N	-1	1	306.365	3.557	10	30		DHEEMM
CC(C)NC(=CC([O-])(C(F)(F)F)C(F)(F)F)C(F)(F)F	ZINC000002528708	257261085	/nfs/dbraw/zinc/26/10/85/257261085.db2.gz	XWAXRNZBFQRIRK-PTXOJBNSSA-N	-1	1	319.167	3.644	10	30		DHEEMM
C[C@H](NC(=O)c1ccc(C#N)c([O-])c1)c1ccc(F)c(Cl)c1	ZINC000190992273	335390616	/nfs/dbraw/zinc/39/06/16/335390616.db2.gz	KQCRVCLMIZYJMB-VIFPVBQESA-N	-1	1	318.735	3.547	10	30		DHEEMM
O=C([O-])C(=CC(=O)c1ccc(Cl)cc1)Nc1ccccc1	ZINC000033373285	527543113	/nfs/dbraw/zinc/54/31/13/527543113.db2.gz	FQFLCQVSFQKDSJ-UVTDQMKNSA-N	-1	1	301.729	3.603	10	30		DHEEMM
O=C1c2ccccc2C(=O)C(CSC2CCCCC2)=C1[O-]	ZINC000584615406	337372833	/nfs/dbraw/zinc/37/28/33/337372833.db2.gz	GHPOOZPVQKVMGU-UHFFFAOYSA-N	-1	1	302.395	3.944	10	30		DHEEMM
O=[N+]([O-])c1ccc(/N=C\c2cc(Br)ccc2[O-])cc1	ZINC000005513196	181251687	/nfs/dbraw/zinc/25/16/87/181251687.db2.gz	CHHQENWZUZWNIZ-NVNXTCNLSA-N	-1	1	321.130	3.814	10	30		DHEEMM
CC1(C)[C@@H](C=C(Cl)Cl)[C@H]1C(=O)C1=C([O-])CCCC1=O	ZINC000016041165	182030458	/nfs/dbraw/zinc/03/04/58/182030458.db2.gz	YBVGIZYVJKEWSI-MADCSZMMSA-N	-1	1	303.185	3.712	10	30		DHEEMM
C=CCn1c(=S)[n-]nc1CCCOc1ccc(Cl)cc1	ZINC000064872022	184305266	/nfs/dbraw/zinc/30/52/66/184305266.db2.gz	IRQNEPSPXGPPGT-UHFFFAOYSA-N	-1	1	309.822	3.792	10	30		DHEEMM
C=CC(C)(C)c1cc(O)c2oc3c([O-])cccc3c(=O)c2c1O	ZINC000005714910	290919906	/nfs/dbraw/zinc/91/99/06/290919906.db2.gz	ZLVHCWPTRLJYOL-UHFFFAOYSA-N	-1	1	312.321	3.527	10	30	biogenic,in-vitro	DHEEMM
C=CCO[C@H](Cn1ccnc1)c1c([O-])cc(Cl)cc1Cl	ZINC000504739853	257139524	/nfs/dbraw/zinc/13/95/24/257139524.db2.gz	LXUPEPFICBWVCV-CYBMUJFWSA-N	-1	1	313.184	3.839	10	30		DHEEMM
CC1(C)[C@H](C=C(Cl)Cl)[C@@H]1C(=O)C1=C([O-])CCCC1=O	ZINC000016041164	182030328	/nfs/dbraw/zinc/03/03/28/182030328.db2.gz	YBVGIZYVJKEWSI-JMCQJSRRSA-N	-1	1	303.185	3.712	10	30		DHEEMM