smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
C[N@@H+]1CCC2=CC(=O)[C@H]3OC(=O)c4cc5c(cc4[C@H]3[C@@H]21)OCO5	ZINC000096909148	185391042	/nfs/dbraw/zinc/39/10/42/185391042.db2.gz	VHFSUAHLWJCOIN-ARFHVFGLSA-N	1	1	313.309	1.251	1	30		DDEFMO
C[N@H+]1CCC2=CC(=O)[C@H]3OC(=O)c4cc5c(cc4[C@H]3[C@@H]21)OCO5	ZINC000096909148	185391043	/nfs/dbraw/zinc/39/10/43/185391043.db2.gz	VHFSUAHLWJCOIN-ARFHVFGLSA-N	1	1	313.309	1.251	1	30		DDEFMO
Cn1c(-c2ccc(C=NNC(N)N=O)cc2)c[n+]2ccccc12	ZINC000006072358	181310537	/nfs/dbraw/zinc/31/05/37/181310537.db2.gz	DCLWXNNAQUCKLV-VCHYOVAHSA-N	1	1	309.353	1.268	1	30		DDEFMO
C#CC[N@H+](C)C[C@H](O)COc1ccc(CCC(=O)OC)cc1	ZINC000096934654	185392811	/nfs/dbraw/zinc/39/28/11/185392811.db2.gz	KGXFKEJJGJLPDA-HNNXBMFYSA-N	1	1	305.374	1.097	1	30		DDEFMO
C=CC[N@@H+]1CC[C@H](N2CCN(c3ccccc3)CC2)[C@H](O)C1	ZINC000040563978	183102908	/nfs/dbraw/zinc/10/29/08/183102908.db2.gz	NUKZUYLTMRMXCQ-ZWKOTPCHSA-N	1	1	301.434	1.430	1	30		DDEFMO
C=CC[N@H+]1CC[C@H](N2CCN(c3ccccc3)CC2)[C@H](O)C1	ZINC000040563978	183102911	/nfs/dbraw/zinc/10/29/11/183102911.db2.gz	NUKZUYLTMRMXCQ-ZWKOTPCHSA-N	1	1	301.434	1.430	1	30		DDEFMO
N#CCC[N@H+]1CC[C@@]23c4c5c(O)ccc4C[C@@H]1[C@@H]2C=C[C@H](O)[C@@H]3O5	ZINC000149061044	186047393	/nfs/dbraw/zinc/04/73/93/186047393.db2.gz	CSBIYKVNSGMDKD-SSTWWWIQSA-N	1	1	324.380	1.482	1	30		DDEFMO
N#CCC[N@@H+]1CC[C@@]23c4c5c(O)ccc4C[C@@H]1[C@@H]2C=C[C@H](O)[C@@H]3O5	ZINC000149061044	186047395	/nfs/dbraw/zinc/04/73/95/186047395.db2.gz	CSBIYKVNSGMDKD-SSTWWWIQSA-N	1	1	324.380	1.482	1	30		DDEFMO
COCCN1C(=O)CC[C@@H]2[C@@H]1CC[N@H+]2Cc1cccc(C#N)c1	ZINC000299841979	257103945	/nfs/dbraw/zinc/10/39/45/257103945.db2.gz	HBSHPMBWIKRHDD-SJORKVTESA-N	1	1	313.401	1.770	1	30		DDEFMO
CCOC(=O)CSc1[nH+]c(NN)c2c(c1C#N)CCCC2	ZINC000066099103	184389434	/nfs/dbraw/zinc/38/94/34/184389434.db2.gz	HWUGRCRYSYQKJV-UHFFFAOYSA-N	1	1	306.391	1.773	1	30		DDEFMO
C=CCN1C[C@@H]2[C@H](O)CC[C@H]1C[N@@H+]2Cc1ccc(OC)cc1	ZINC000040421469	183064725	/nfs/dbraw/zinc/06/47/25/183064725.db2.gz	YASTXGPLRSAXQH-CGTJXYLNSA-N	1	1	302.418	1.891	1	30		DDEFMO
C=CC[N@H+]1C[C@@H]2[C@H](O)CC[C@H]1CN2Cc1ccc(OC)cc1	ZINC000040421469	183064726	/nfs/dbraw/zinc/06/47/26/183064726.db2.gz	YASTXGPLRSAXQH-CGTJXYLNSA-N	1	1	302.418	1.891	1	30		DDEFMO
COc1cc([C@@H](C#N)N2CC[NH+](C)CC2)c([N+](=O)[O-])cc1OC	ZINC000026820291	182454081	/nfs/dbraw/zinc/45/40/81/182454081.db2.gz	FWCDEQVXKLYVJI-CYBMUJFWSA-N	1	1	320.349	1.424	1	30		DDEFMO
COCCNC(=O)[C@H]1CCC[N@@H+](Cc2ccc(C#N)cc2)CC1	ZINC000061908312	184194642	/nfs/dbraw/zinc/19/46/42/184194642.db2.gz	LVZYEKVZTUWBAT-KRWDZBQOSA-N	1	1	315.417	1.923	3	30		DDEFMO
C/C1=C/CC[C@@]2(C)O[C@H]2[C@H]2OC(=O)[C@@H](C[N@@H+](C)CCO)[C@@H]2CC1	ZINC000040934037	183149237	/nfs/dbraw/zinc/14/92/37/183149237.db2.gz	FNXFHOSGVTWLFY-LMGNHXBGSA-N	1	1	323.433	1.746	1	30		DDEFMO
Cc1cc[n+]2cc(-c3ccc(C=NNC(N)N=O)cc3)n(C)c2c1	ZINC000040472322	183073577	/nfs/dbraw/zinc/07/35/77/183073577.db2.gz	DIXAVWUUQZJNDI-VXLYETTFSA-N	1	1	323.380	1.576	1	30		DDEFMO
C[N@H+]1CC[C@@]23c4c5c(O)ccc4C[C@@H]1[C@@]2(O)CC/C(=N\O)[C@@H]3O5	ZINC000143909967	186034059	/nfs/dbraw/zinc/03/40/59/186034059.db2.gz	CLPBJGCCZGTRGI-PPCLZYRDSA-N	1	1	316.357	1.006	1	30		DDEFMO
C/C1=C/CC[C@@]2(C)O[C@H]2[C@H]2OC(=O)[C@@H](CNCC[NH3+])[C@@H]2CC1	ZINC000043065605	183333864	/nfs/dbraw/zinc/33/38/64/183333864.db2.gz	FWQMQCOMGFLVFK-AOUFYYTBSA-N	1	1	308.422	1.370	1	30		DDEFMO
C=CCN1C[C@H]2[C@@H](O)CC[C@@H]1C[N@@H+]2Cc1ccc(OC)cc1	ZINC000040953799	183150988	/nfs/dbraw/zinc/15/09/88/183150988.db2.gz	YASTXGPLRSAXQH-NJAFHUGGSA-N	1	1	302.418	1.891	1	30		DDEFMO
C=CC[N@H+]1C[C@H]2[C@@H](O)CC[C@@H]1CN2Cc1ccc(OC)cc1	ZINC000040953799	183150991	/nfs/dbraw/zinc/15/09/91/183150991.db2.gz	YASTXGPLRSAXQH-NJAFHUGGSA-N	1	1	302.418	1.891	1	30		DDEFMO
C=CC[N@@H+]1C[C@H]2[C@@H](O)CC[C@@H]1CN2Cc1ccc(OC)cc1	ZINC000040953799	183150994	/nfs/dbraw/zinc/15/09/94/183150994.db2.gz	YASTXGPLRSAXQH-NJAFHUGGSA-N	1	1	302.418	1.891	1	30		DDEFMO
C#CC[N@H+](C)C[C@@H](O)COc1ccc(CCC(=O)OC)cc1	ZINC000096934655	185392733	/nfs/dbraw/zinc/39/27/33/185392733.db2.gz	KGXFKEJJGJLPDA-OAHLLOKOSA-N	1	1	305.374	1.097	1	30		DDEFMO
C=CC[N@@H+]1CC[C@@]23c4c5c(O)ccc4C[C@@H]1[C@H]2C=C[C@H](O)[C@H]3O5	ZINC000026294556	182436647	/nfs/dbraw/zinc/43/66/47/182436647.db2.gz	UIQMVEYFGZJHCZ-ZGPDXJMCSA-N	1	1	311.381	1.754	3	30		DDEFMO
C[N@H+]1CC[C@@]23c4c5c(O)ccc4C[C@@H]1[C@]2(S)C=C[C@H](O)[C@@H]3O5	ZINC000029399649	182564635	/nfs/dbraw/zinc/56/46/35/182564635.db2.gz	RRTNNKAMIQBWLV-BRJGLHKUSA-N	1	1	317.410	1.251	1	30		DDEFMO
O=C(NO)[C@@H]1C[C@@H](O)C[N@@H+]1Cc1ccc(-c2ccccc2)cc1	ZINC000073296044	191301500	/nfs/dbraw/zinc/30/15/00/191301500.db2.gz	LQQBDPSZMPMYFZ-SJORKVTESA-N	1	1	312.369	1.794	1	30		DDEFMO
O=C(NO)[C@@H]1C[C@@H](O)C[N@H+]1Cc1ccc(-c2ccccc2)cc1	ZINC000073296044	191301502	/nfs/dbraw/zinc/30/15/02/191301502.db2.gz	LQQBDPSZMPMYFZ-SJORKVTESA-N	1	1	312.369	1.794	1	30		DDEFMO
CS(=O)(=O)N1CCC2(C[NH+](Cc3ccc(C#N)cc3)C2)CC1	ZINC000004237938	181086856	/nfs/dbraw/zinc/08/68/56/181086856.db2.gz	WWSBKGWEFXUDKN-UHFFFAOYSA-N	1	1	319.430	1.416	1	30		DDEFMO
C=CCN1C[C@@H]2[C@@H](O)CC[C@H]1C[N@@H+]2Cc1ccc(OC)cc1	ZINC000040862332	183143881	/nfs/dbraw/zinc/14/38/81/183143881.db2.gz	YASTXGPLRSAXQH-JQHSSLGASA-N	1	1	302.418	1.891	1	30		DDEFMO
C=CC[N@H+]1C[C@@H]2[C@@H](O)CC[C@H]1CN2Cc1ccc(OC)cc1	ZINC000040862332	183143884	/nfs/dbraw/zinc/14/38/84/183143884.db2.gz	YASTXGPLRSAXQH-JQHSSLGASA-N	1	1	302.418	1.891	1	30		DDEFMO
C=CC[N@@H+]1C[C@@H]2[C@@H](O)CC[C@H]1CN2Cc1ccc(OC)cc1	ZINC000040862332	183143885	/nfs/dbraw/zinc/14/38/85/183143885.db2.gz	YASTXGPLRSAXQH-JQHSSLGASA-N	1	1	302.418	1.891	1	30		DDEFMO
C=CCNC(=[NH2+])Nc1nc(-c2ccc(CNC(C)=O)o2)cs1	ZINC000003923010	181057973	/nfs/dbraw/zinc/05/79/73/181057973.db2.gz	MALBFZPQISGZGZ-UHFFFAOYSA-N	1	1	319.390	1.761	1	30		DDEFMO
CCc1[nH+]c(N)nc(N)c1C#CCc1cccc(OC)c1OC	ZINC000040421806	183064356	/nfs/dbraw/zinc/06/43/56/183064356.db2.gz	BEYOXOOPPQSKDD-UHFFFAOYSA-N	1	1	312.373	1.815	1	30		DDEFMO
CCCCCCCCC[N@H+]1[C@@H]2CC[C@@]1(O)[C@@H](O)[C@H](O)[C@H]2CO	ZINC000066078641	184387615	/nfs/dbraw/zinc/38/76/15/184387615.db2.gz	JKMIBPLGAZFHHV-JZAWBGDQSA-N	1	1	315.454	1.234	1	30		DDEFMO
C[N@H+]1CC[C@]23c4c5c(O)ccc4C[C@H]1[C@]2(S)C=C[C@H](O)[C@@H]3O5	ZINC000040786735	183133643	/nfs/dbraw/zinc/13/36/43/183133643.db2.gz	RRTNNKAMIQBWLV-PASATYPHSA-N	1	1	317.410	1.251	1	30		DDEFMO
C=C1c2c(ncn(CCC[NH+]3CCOCC3)c2=O)OC1(C)C	ZINC000103252101	185440975	/nfs/dbraw/zinc/44/09/75/185440975.db2.gz	PWJQKLFIEZJERQ-UHFFFAOYSA-N	1	1	305.378	1.150	1	30		DDEFMO
COCCNC(=O)[C@@H]1CCC[N@@H+](Cc2ccc(C#N)cc2)CC1	ZINC000061908310	184194873	/nfs/dbraw/zinc/19/48/73/184194873.db2.gz	LVZYEKVZTUWBAT-QGZVFWFLSA-N	1	1	315.417	1.923	3	30		DDEFMO
CC[C@H](C)[C@H](NC[C@@H]([NH3+])CS)C(=O)N(C)Cc1ccccc1	ZINC000022937673	182342572	/nfs/dbraw/zinc/34/25/72/182342572.db2.gz	YHESQRAENCZKGC-IMJJTQAJSA-N	1	1	323.506	1.906	1	30		DDEFMO
C=CC[N@@H+]1CC[C@@]23c4c5c(O)ccc4C[C@@H]1[C@H]2C=C[C@@H](O)[C@@H]3O5	ZINC000061947270	184197889	/nfs/dbraw/zinc/19/78/89/184197889.db2.gz	UIQMVEYFGZJHCZ-VLRIOREASA-N	1	1	311.381	1.754	1	30		DDEFMO
COCCNC(=O)[C@]1(C)CC[N@@H+](Cc2ccccc2C#N)C1	ZINC000061904992	184194219	/nfs/dbraw/zinc/19/42/19/184194219.db2.gz	OFABCBJMLGDIDA-QGZVFWFLSA-N	1	1	301.390	1.533	3	30		DDEFMO
CC[NH+]1CCN(c2nc3ccc([N+](=O)[O-])cc3nc2C#N)CC1	ZINC000026654963	134666350	/nfs/dbraw/zinc/66/63/50/134666350.db2.gz	CSDYJZCRYGFWFU-UHFFFAOYSA-N	1	1	312.333	1.552	1	30		DDEFMO
C=CCN1C[C@H]2[C@H](O)CC[C@@H]1C[N@@H+]2Cc1ccc(OC)cc1	ZINC000040862067	183144243	/nfs/dbraw/zinc/14/42/43/183144243.db2.gz	YASTXGPLRSAXQH-BPQIPLTHSA-N	1	1	302.418	1.891	1	30		DDEFMO
C=CC[N@H+]1C[C@H]2[C@H](O)CC[C@@H]1CN2Cc1ccc(OC)cc1	ZINC000040862067	183144245	/nfs/dbraw/zinc/14/42/45/183144245.db2.gz	YASTXGPLRSAXQH-BPQIPLTHSA-N	1	1	302.418	1.891	1	30		DDEFMO
C=CC[N@@H+]1C[C@H]2[C@H](O)CC[C@@H]1CN2Cc1ccc(OC)cc1	ZINC000040862067	183144248	/nfs/dbraw/zinc/14/42/48/183144248.db2.gz	YASTXGPLRSAXQH-BPQIPLTHSA-N	1	1	302.418	1.891	1	30		DDEFMO