smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
NC(=[NH2+])c1ccc2oc3ccc(C(N)=[NH2+])cc3c(=O)c2c1	ZINC000005887069	283262193	/nfs/dbraw/zinc/26/21/93/283262193.db2.gz	WJWXOXDAROMZBZ-UHFFFAOYSA-N	2	0	280.287	1.514	40	5		CDBBRP
C[N@+]12CCCC[C@H]1[C@@H](COC(=O)CC[NH3+])CCC2	ZINC000254352100	342433746	/nfs/dbraw/zinc/43/37/46/342433746.db2.gz	YUWVOVMUDMIUFN-DVOMOZLQSA-N	2	0	255.382	1.288	40	5	biogenic,in-vitro	CDBBRP
C[N+]1(CC[N+]2(C)CCOCC2)C[C@H]2CCCC[C@@H]2C1	ZINC000001673468	355946215	/nfs/dbraw/zinc/94/62/15/355946215.db2.gz	GOEILDQCJFKQRD-HZPDHXFCSA-N	2	0	268.445	1.730	40	5		CDBBRP
C[N+]1(CCC[N+]2(C)C[C@@H]3CC[C@@H](C3)C2)CCOCC1	ZINC000017325404	300877054	/nfs/dbraw/zinc/87/70/54/300877054.db2.gz	QNZKHPOAUMEKNB-BYICEURKSA-N	2	0	268.445	1.730	40	5		CDBBRP
C[N@+]12CCCC[C@@H]1[C@H](COC(=O)CC[NH3+])CCC2	ZINC000254352108	342433729	/nfs/dbraw/zinc/43/37/29/342433729.db2.gz	YUWVOVMUDMIUFN-WOSRLPQWSA-N	2	0	255.382	1.288	40	5	biogenic,in-vitro	CDBBRP
C[N@+]12CCCC[C@H]1[C@H](COC(=O)CC[NH3+])CCC2	ZINC000254352104	342433775	/nfs/dbraw/zinc/43/37/75/342433775.db2.gz	YUWVOVMUDMIUFN-HEHGZKQESA-N	2	0	255.382	1.288	40	5	biogenic,in-vitro	CDBBRP
C[N@+]12CCCC[C@H]1[C@@H](COC(=O)C1CC[NH2+]CC1)CCC2	ZINC000254291989	344144764	/nfs/dbraw/zinc/14/47/64/344144764.db2.gz	CUEHRXOORKFAMS-JTDSTZFVSA-N	2	0	295.447	1.938	40	5		CDBBRP
C[N+](C)(C)NP(=O)(N[N+](C)(C)C)Oc1ccccc1	ZINC000100949162	185730548	/nfs/dbraw/zinc/73/05/48/185730548.db2.gz	FYELZOXKKRZFCM-UHFFFAOYSA-N	2	0	288.332	1.595	40	5		CDBBRP
CC[N+](C)(CC)CCOc1n[n+](C)cc2ccccc21	ZINC000005469369	170102378	/nfs/dbraw/zinc/10/23/78/170102378.db2.gz	XNVPWFQWWZLMIK-UHFFFAOYSA-N	2	0	275.396	1.925	40	5		CDBBRP
C[N@+]12CCCC[C@@H]1[C@H](COC(=O)C1CC[NH2+]CC1)CCC2	ZINC000254291980	398197157	/nfs/dbraw/zinc/19/71/57/398197157.db2.gz	CUEHRXOORKFAMS-FRQCXROJSA-N	2	0	295.447	1.938	40	5		CDBBRP
C[N+]1(CCCN2CCOCC2)C[C@H]2[C@H]3C=C[C@H](C3)[C@@H]2C1	ZINC000025627336	359384346	/nfs/dbraw/zinc/38/43/46/359384346.db2.gz	XVZLAXSFVMDPLT-VRYFFGBMSA-N	2	0	277.432	1.607	40	5		CDBBRP
C[N+](C)(C)CCC[N+]1(C)C[C@@H]2[C@@H]3C=C[C@@H](C3)[C@@H]2C1	ZINC000004792425	291447241	/nfs/dbraw/zinc/44/72/41/291447241.db2.gz	KKHPAYCBXYKMHV-HZVVKTJVSA-N	2	0	250.430	1.981	40	5		CDBBRP
CC[N+](C)(CC)CCN(C)CC[N+](C)(CC)CC	ZINC000005399842	170094748	/nfs/dbraw/zinc/09/47/48/170094748.db2.gz	PNJCADDZCKCQSL-UHFFFAOYSA-N	2	0	259.482	1.891	40	5		CDBBRP
C[N+]1(CCC[N+]2(C)CCOCC2)C[C@@H]2CC=CC[C@H]2C1	ZINC000001673473	291447197	/nfs/dbraw/zinc/44/71/97/291447197.db2.gz	KXJRKGQOIVIEDP-IRXDYDNUSA-N	2	0	280.456	1.896	40	5		CDBBRP
C[N+]1(CCC[N+]2(C)CCOCC2)C[C@H]2CC=CC[C@@H]2C1	ZINC000001673472	280177776	/nfs/dbraw/zinc/17/77/76/280177776.db2.gz	KXJRKGQOIVIEDP-IAGOWNOFSA-N	2	0	280.456	1.896	40	5		CDBBRP
C[N@+]12CCCC[C@@H]1[C@@H](COC(=O)C1CC[NH2+]CC1)CCC2	ZINC000254291985	344142697	/nfs/dbraw/zinc/14/26/97/344142697.db2.gz	CUEHRXOORKFAMS-GPMSIDNRSA-N	2	0	295.447	1.938	40	5		CDBBRP
C[N@+]12CCCC[C@@H]1[C@@H](COC(=O)CC[NH3+])CCC2	ZINC000254352112	342433939	/nfs/dbraw/zinc/43/39/39/342433939.db2.gz	YUWVOVMUDMIUFN-XJKCOSOUSA-N	2	0	255.382	1.288	40	5	biogenic,in-vitro	CDBBRP
COc1cc2c(cc1OC)CC[N+](CCC[N+](C)(C)C)=C2	ZINC000001768354	355951445	/nfs/dbraw/zinc/95/14/45/355951445.db2.gz	QWFMABQMSACAOJ-UHFFFAOYSA-N	2	0	292.423	1.788	40	5		CDBBRP
C[N+](C)(C)CCOCCCCCOCC[N+](C)(C)C	ZINC000005535205	170110097	/nfs/dbraw/zinc/11/00/97/170110097.db2.gz	LNGAIPRQPRRZRU-UHFFFAOYSA-N	2	0	276.465	1.602	40	5		CDBBRP
C[N+]1(CC[N+]2(C)CCOCC2)C[C@@H]2CCCC[C@@H]2C1	ZINC000017301643	356458625	/nfs/dbraw/zinc/45/86/25/356458625.db2.gz	GOEILDQCJFKQRD-BYICEURKSA-N	2	0	268.445	1.730	40	5		CDBBRP
C[N@+]12CCCC[C@H]1[C@H](COC(=O)C1CC[NH2+]CC1)CCC2	ZINC000254291991	344144325	/nfs/dbraw/zinc/14/43/25/344144325.db2.gz	CUEHRXOORKFAMS-TXPKVOOTSA-N	2	0	295.447	1.938	40	5		CDBBRP
C[N+]1(CCC[C@@H](O)CC[N+]2(C)CCCC2)CCCC1	ZINC000001843153	355953154	/nfs/dbraw/zinc/95/31/54/355953154.db2.gz	KYPKIUAWLHUJRH-MRXNPFEDSA-N	2	0	270.461	1.998	40	5		CDBBRP
C[N+]1(CCC[N+]2(C)CCOCC2)C[C@@H]2[C@@H]3C=C[C@@H](C3)[C@@H]2C1	ZINC000001682909	355946877	/nfs/dbraw/zinc/94/68/77/355946877.db2.gz	IAGUZLAALPHMBW-WRZFVABXSA-N	2	0	292.467	1.752	40	5		CDBBRP
C[N+]1(CC[N+]2(C)CCOCC2)C[C@@H]2CCCC[C@H]2C1	ZINC000001673469	355946265	/nfs/dbraw/zinc/94/62/65/355946265.db2.gz	GOEILDQCJFKQRD-HOTGVXAUSA-N	2	0	268.445	1.730	40	5		CDBBRP
C[N+]1(CCC[N+]2(C)CCOCC2)C[C@@H]2CC=CC[C@@H]2C1	ZINC000017301645	356458869	/nfs/dbraw/zinc/45/88/69/356458869.db2.gz	KXJRKGQOIVIEDP-JJTKIYQPSA-N	2	0	280.456	1.896	40	5		CDBBRP
C[N+]1(CCC[C@H](O)CC[N+]2(C)CCCC2)CCCC1	ZINC000006519721	170208767	/nfs/dbraw/zinc/20/87/67/170208767.db2.gz	KYPKIUAWLHUJRH-INIZCTEOSA-N	2	0	270.461	1.998	40	5		CDBBRP
C[N+](C)(C)CCN(CC[N+](C)(C)C)c1ccccc1	ZINC000005336332	170086942	/nfs/dbraw/zinc/08/69/42/170086942.db2.gz	GULKCRMHWSSAOM-UHFFFAOYSA-N	2	0	265.445	1.905	40	5		CDBBRP
C[N+]1(CCC[N+]2(C)CCOCC2)C[C@H]2[C@H]3C=C[C@H](C3)[C@@H]2C1	ZINC000017312962	278573299	/nfs/dbraw/zinc/57/32/99/278573299.db2.gz	IAGUZLAALPHMBW-OAQHUEAYSA-N	2	0	292.467	1.752	40	5		CDBBRP
C[N+](C)(C)CCC[N+]1(C)C[C@H]2[C@H]3C=C[C@H](C3)[C@@H]2C1	ZINC000017301641	291447318	/nfs/dbraw/zinc/44/73/18/291447318.db2.gz	KKHPAYCBXYKMHV-LLQUAZHZSA-N	2	0	250.430	1.981	40	5		CDBBRP
C[N+](C)([NH3+])Cc1nc(-c2ccc(Cl)cc2)no1	ZINC000001569257	355939976	/nfs/dbraw/zinc/93/99/76/355939976.db2.gz	UXHRDPXHFABYTE-UHFFFAOYSA-N	2	0	253.713	1.840	40	5	in-vitro	CDBBRP