smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
C=CCN1C[C@@H]2[C@H](OC)CC[C@H]1C[N@H+]2Cc1ccc(OC)cc1	ZINC000040423228	183065255	/nfs/dbraw/zinc/06/52/55/183065255.db2.gz	OVOUDWSXPLANNM-QXAKKESOSA-N	1	1	316.445	2.545	1	30		DFEFMO
C=CC[N@H+]1C[C@@H]2[C@H](OC)CC[C@H]1CN2Cc1ccc(OC)cc1	ZINC000040423228	183065257	/nfs/dbraw/zinc/06/52/57/183065257.db2.gz	OVOUDWSXPLANNM-QXAKKESOSA-N	1	1	316.445	2.545	1	30		DFEFMO
C=CC[N@@H+]1C[C@@H]2[C@H](OC)CC[C@H]1CN2Cc1ccc(OC)cc1	ZINC000040423228	183065258	/nfs/dbraw/zinc/06/52/58/183065258.db2.gz	OVOUDWSXPLANNM-QXAKKESOSA-N	1	1	316.445	2.545	1	30		DFEFMO
C=CC[N@@H+]1C[C@H]2CCC[C@@H]1CN2Cc1ccc(OC)cc1OC	ZINC000040859905	183142599	/nfs/dbraw/zinc/14/25/99/183142599.db2.gz	GZWOTWBZSYRLOY-IAGOWNOFSA-N	1	1	316.445	2.929	1	30		DFEFMO
C=CCN1C[C@@H]2[C@@H](OC)CC[C@H]1C[N@H+]2Cc1ccc(OC)cc1	ZINC000040862352	183144192	/nfs/dbraw/zinc/14/41/92/183144192.db2.gz	OVOUDWSXPLANNM-UHOSZYNNSA-N	1	1	316.445	2.545	1	30		DFEFMO
C=CC[N@H+]1C[C@@H]2[C@@H](OC)CC[C@H]1CN2Cc1ccc(OC)cc1	ZINC000040862352	183144195	/nfs/dbraw/zinc/14/41/95/183144195.db2.gz	OVOUDWSXPLANNM-UHOSZYNNSA-N	1	1	316.445	2.545	1	30		DFEFMO
C=CC[N@@H+]1C[C@@H]2[C@@H](OC)CC[C@H]1CN2Cc1ccc(OC)cc1	ZINC000040862352	183144197	/nfs/dbraw/zinc/14/41/97/183144197.db2.gz	OVOUDWSXPLANNM-UHOSZYNNSA-N	1	1	316.445	2.545	1	30		DFEFMO
COc1cccc(Sc2ccccc2C=NNC(N)=[NH2+])c1	ZINC000040949981	183150676	/nfs/dbraw/zinc/15/06/76/183150676.db2.gz	MGOKVNSFTKWDAV-VCHYOVAHSA-N	1	1	300.387	2.663	1	30		DFEFMO
NC(=[NH2+])Nc1ncc(Cl)cc1C=Cc1ccc2c(c1)OCO2	ZINC000013436575	581097190	/nfs/dbraw/zinc/09/71/90/581097190.db2.gz	XHASJBWDTDCABE-HNQUOIGGSA-N	1	1	316.748	2.539	1	30		DFEFMO
CC1(C)Oc2ccc(C#N)cc2[C@H]([NH2+]Cc2ccccc2)[C@H]1O	ZINC000013652384	181874459	/nfs/dbraw/zinc/87/44/59/181874459.db2.gz	SCWHDFQWIPKECK-ZWKOTPCHSA-N	1	1	308.381	2.921	1	30		DFEFMO
C=CCN1C[C@H]2[C@H](OC)CC[C@@H]1C[N@H+]2Cc1ccc(OC)cc1	ZINC000040392919	183061042	/nfs/dbraw/zinc/06/10/42/183061042.db2.gz	OVOUDWSXPLANNM-NZSAHSFTSA-N	1	1	316.445	2.545	1	30		DFEFMO
C=CC[N@H+]1C[C@H]2[C@H](OC)CC[C@@H]1CN2Cc1ccc(OC)cc1	ZINC000040392919	183061044	/nfs/dbraw/zinc/06/10/44/183061044.db2.gz	OVOUDWSXPLANNM-NZSAHSFTSA-N	1	1	316.445	2.545	1	30		DFEFMO
C=CC[N@@H+]1C[C@H]2[C@H](OC)CC[C@@H]1CN2Cc1ccc(OC)cc1	ZINC000040392919	183061046	/nfs/dbraw/zinc/06/10/46/183061046.db2.gz	OVOUDWSXPLANNM-NZSAHSFTSA-N	1	1	316.445	2.545	1	30		DFEFMO
C=CC[N@@H+]1C[C@@H]2CCC[C@H]1CN2Cc1ccc(OC)cc1OC	ZINC000040859903	183142723	/nfs/dbraw/zinc/14/27/23/183142723.db2.gz	GZWOTWBZSYRLOY-IRXDYDNUSA-N	1	1	316.445	2.929	1	30		DFEFMO
C=CCNC(=S)NCCNc1cc[nH+]c2cc(Cl)ccc12	ZINC000040880836	183145952	/nfs/dbraw/zinc/14/59/52/183145952.db2.gz	SWKRGDLZSKBUDG-UHFFFAOYSA-N	1	1	320.849	2.950	1	30		DFEFMO
Cc1[nH+]ccn1-c1nc(N(C)Cc2ccccc2)nc(C)c1C#N	ZINC000040575425	183104504	/nfs/dbraw/zinc/10/45/04/183104504.db2.gz	CAEAJXIMFUACHR-UHFFFAOYSA-N	1	1	318.384	2.787	1	30		DFEFMO
COc1cc2c3c(c1OC)[C@]1(C=CC(=O)CC1)C[C@H]3[N@@H+](C)CC2	ZINC000095912381	560057125	/nfs/dbraw/zinc/05/71/25/560057125.db2.gz	WTVDRHSULHNSJV-KUHUBIRLSA-N	1	1	313.397	2.793	1	30	biogenic,in-vitro	DFEFMO
COc1cc2c3c(c1OC)[C@]1(C=CC(=O)CC1)C[C@@H]3[N@@H+](C)CC2	ZINC000039204747	560081698	/nfs/dbraw/zinc/08/16/98/560081698.db2.gz	WTVDRHSULHNSJV-LIRRHRJNSA-N	1	1	313.397	2.793	1	30	biogenic,in-vitro	DFEFMO
CC1(C)Oc2ccc(C#N)cc2[C@H]([NH2+]Cc2ccccc2)[C@@H]1O	ZINC000096892940	185390505	/nfs/dbraw/zinc/39/05/05/185390505.db2.gz	SCWHDFQWIPKECK-ROUUACIJSA-N	1	1	308.381	2.921	1	30		DFEFMO
CC(=O)Nc1ccc(C(N=Nc2ccccc2)=NNC(N)=[NH2+])cc1	ZINC000066114130	184390665	/nfs/dbraw/zinc/39/06/65/184390665.db2.gz	LURSAMBXXOWEPD-QYINSJCOSA-N	1	1	323.360	2.764	1	30		DFEFMO
CCCCCCCCCC[C@@H]([NH3+])C(=O)N([O-])CC[N+](C)(C)C	ZINC000064573342	184299969	/nfs/dbraw/zinc/29/99/69/184299969.db2.gz	JYYYLPXRCDMONG-MRXNPFEDSA-N	1	1	316.510	2.769	1	30		DFEFMO
CC1(C)Oc2ccc(C#N)cc2[C@@H]([NH2+]Cc2ccccc2)[C@@H]1O	ZINC000096892939	185390592	/nfs/dbraw/zinc/39/05/92/185390592.db2.gz	SCWHDFQWIPKECK-MSOLQXFVSA-N	1	1	308.381	2.921	1	30		DFEFMO
CC(=O)N1CCC2(CCC[N@@H+](Cc3ccc(C#N)cc3)C2)CC1	ZINC000003956077	181059071	/nfs/dbraw/zinc/05/90/71/181059071.db2.gz	HWVDIOQBXQLDKB-UHFFFAOYSA-N	1	1	311.429	2.783	1	30		DFEFMO
C=CCc1cc(Cc2c[nH+]c(N)nc2N)c2ccc(C)nc2c1O	ZINC000039316007	183016207	/nfs/dbraw/zinc/01/62/07/183016207.db2.gz	MGYLMKXDTPPASG-UHFFFAOYSA-N	1	1	321.384	2.523	1	30		DFEFMO
COC(=O)[C@@H]1[C@H]2CC[C@@H](C[C@@H]1c1ccccc1)[N@H+]2CC#CCF	ZINC000073199396	191291993	/nfs/dbraw/zinc/29/19/93/191291993.db2.gz	FKGRGXGPHJMAIR-MLHJIOFPSA-N	1	1	315.388	2.769	1	30		DFEFMO
C[NH2+]Cc1n[nH]c2cccc(Oc3cc(C#N)cc(C#N)c3)c21	ZINC000040914788	183148338	/nfs/dbraw/zinc/14/83/38/183148338.db2.gz	GRLLIRKDPSDACJ-UHFFFAOYSA-N	1	1	303.325	2.818	1	30		DFEFMO
CC1(n2cnc3cnc4[nH]ccc4c32)CC[NH+](CCC#N)CC1	ZINC000095574257	185380410	/nfs/dbraw/zinc/38/04/10/185380410.db2.gz	VLKITAFTZBMNIF-UHFFFAOYSA-N	1	1	308.389	2.637	1	30		DFEFMO
C=CC[C@@]12CC[N@@H+](CC3CC3)[C@@H](Cc3ccc(O)cc31)[C@]2(C)O	ZINC000140888408	186028590	/nfs/dbraw/zinc/02/85/90/186028590.db2.gz	SFLZEFJIGARNRQ-SLFFLAALSA-N	1	1	313.441	2.998	1	30		DFEFMO
C=C(C)C[C@@H]1C[N@H+]2CCc3cc(OC)c(OC)cc3[C@H]2C[C@H]1O	ZINC000195137891	201346493	/nfs/dbraw/zinc/34/64/93/201346493.db2.gz	YVWYQSWHQOIBTK-DJIMGWMZSA-N	1	1	317.429	2.950	1	30		DFEFMO
CC(C)(C)Nc1c(Cl)c2[nH+]c(N)nc(N)c2c(F)c1C#N	ZINC000058538328	184122197	/nfs/dbraw/zinc/12/21/97/184122197.db2.gz	CGLCZFHGCHVVQE-UHFFFAOYSA-N	1	1	308.748	2.669	1	30		DFEFMO
Cc1coc2c1C(=NNC(N)=[NH2+])C[C@H](c1ccccc1Cl)C2	ZINC000013474689	181854136	/nfs/dbraw/zinc/85/41/36/181854136.db2.gz	ALPYJJRXHJFYNZ-JGASNLTESA-N	1	1	316.792	2.949	1	30		DFEFMO
C=C(C)C[C@H]1C[N@H+]2CCc3cc(OC)c(OC)cc3[C@H]2C[C@H]1O	ZINC000195137909	201346059	/nfs/dbraw/zinc/34/60/59/201346059.db2.gz	YVWYQSWHQOIBTK-USXIJHARSA-N	1	1	317.429	2.950	1	30		DFEFMO
C=C[C@]12C[N@H+](C)[C@@H]3C[C@]14c1ccccc1N[C@H]4[C@@H]1C[C@H]2[C@H]3CO1	ZINC000070454050	560048805	/nfs/dbraw/zinc/04/88/05/560048805.db2.gz	CNWSBBUAKGYFRY-STXAGSQYSA-N	1	1	308.425	2.644	1	30	biogenic,in-vitro	DFEFMO
CC1(C)Oc2ccc(C#N)cc2[C@@H]([NH2+]Cc2ccccc2)[C@H]1O	ZINC000096892938	185390533	/nfs/dbraw/zinc/39/05/33/185390533.db2.gz	SCWHDFQWIPKECK-QZTJIDSGSA-N	1	1	308.381	2.921	1	30		DFEFMO
C=C1[C@@H](O)[C@]23CC[C@@H]4[C@]56CCC[C@@]4(C)C=[NH+][C@@H]5[C@H]2C[C@H]1C[C@@]63O	ZINC000095918875	290906802	/nfs/dbraw/zinc/90/68/02/290906802.db2.gz	YYGZDEFJEWISCO-QIWSTVMISA-N	1	1	313.441	2.714	1	30	biogenic,in-vitro	DFEFMO
N#Cc1c(N)nc(-c2ccccc2O)c(F)c1[C@@H]1CCC[NH2+]C1	ZINC000028356862	182521972	/nfs/dbraw/zinc/52/19/72/182521972.db2.gz	XYNCCQCQBYXZIL-SNVBAGLBSA-N	1	1	312.348	2.514	1	30		DFEFMO
CCCCCCCCCC[C@H]([NH3+])C(=O)N([O-])CC[N+](C)(C)C	ZINC000064573341	184300253	/nfs/dbraw/zinc/30/02/53/184300253.db2.gz	JYYYLPXRCDMONG-INIZCTEOSA-N	1	1	316.510	2.769	1	30		DFEFMO
O=C(C=Cc1ccc2nc(CCc3ccccc3)[nH]c2c1)NO	ZINC000040407435	183062228	/nfs/dbraw/zinc/06/22/28/183062228.db2.gz	PPAPPIJCDNZARX-DHZHZOJOSA-N	1	1	307.353	2.867	1	30		DFEFMO
CC(C)N1CCN=C1NC(=[NH2+])Nc1ccc(Cl)c(Cl)c1	ZINC000072116631	191038297	/nfs/dbraw/zinc/03/82/97/191038297.db2.gz	XDEDEROHMDNNQX-UHFFFAOYSA-N	1	1	314.220	2.609	1	30		DFEFMO
CC(C)N1CC[NH+]=C1NC(=N)Nc1ccc(Cl)c(Cl)c1	ZINC000072116631	191038299	/nfs/dbraw/zinc/03/82/99/191038299.db2.gz	XDEDEROHMDNNQX-UHFFFAOYSA-N	1	1	314.220	2.609	1	30		DFEFMO
C=CCN1C[C@H]2[C@@H](OC)CC[C@@H]1C[N@H+]2Cc1ccc(OC)cc1	ZINC000040861085	183143970	/nfs/dbraw/zinc/14/39/70/183143970.db2.gz	OVOUDWSXPLANNM-NEWSRXKRSA-N	1	1	316.445	2.545	1	30		DFEFMO
C=CC[N@H+]1C[C@H]2[C@@H](OC)CC[C@@H]1CN2Cc1ccc(OC)cc1	ZINC000040861085	183143971	/nfs/dbraw/zinc/14/39/71/183143971.db2.gz	OVOUDWSXPLANNM-NEWSRXKRSA-N	1	1	316.445	2.545	1	30		DFEFMO
C=CC[N@@H+]1C[C@H]2[C@@H](OC)CC[C@@H]1CN2Cc1ccc(OC)cc1	ZINC000040861085	183143973	/nfs/dbraw/zinc/14/39/73/183143973.db2.gz	OVOUDWSXPLANNM-NEWSRXKRSA-N	1	1	316.445	2.545	1	30		DFEFMO
Cc1[nH+]ccn1/C(=N\O)c1ccc(C)nc1OCC(F)(F)F	ZINC000072182405	191072002	/nfs/dbraw/zinc/07/20/02/191072002.db2.gz	VSBUUWCRRVGOPS-ODLFYWEKSA-N	1	1	314.267	2.520	1	30		DFEFMO
Cc1nc2cnc3[nH]ccc3c2n1C1CC[NH+](CCC#N)CC1	ZINC000095580107	185381146	/nfs/dbraw/zinc/38/11/46/185381146.db2.gz	MXPXAYWSPXSFCZ-UHFFFAOYSA-N	1	1	308.389	2.772	1	30		DFEFMO
C=C(C)c1ccc(C(C)(C)NC(=O)N2CC[NH+](C)CC2)cc1	ZINC000004340143	181099748	/nfs/dbraw/zinc/09/97/48/181099748.db2.gz	XPQFWWZZFUCNDL-UHFFFAOYSA-N	1	1	301.434	2.912	3	30		DFEFMO
CCCCCCC[N@H+]1CCc2c(ccc3[nH]c(=O)c(=O)[nH]c32)C1	ZINC000043362142	183357043	/nfs/dbraw/zinc/35/70/43/183357043.db2.gz	KDSLKQNSHOVUMN-UHFFFAOYSA-N	1	1	315.417	2.545	1	30		DFEFMO