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+])NCCC[C@H]1NC(=O)[C@@H](Cc2cn(Sc3ccccc3[N+](=O)[O-])c3ccccc23)NC1=O	ZINC000026749518	563035143	/nfs/dbraw/zinc/03/51/43/563035143.db2.gz	KRJCDSQTQDAOCE-IAGOWNOFSA-N	1	0	495.565	1.894	1	5		JDBFRO
C[N+](C)(CCCCNC(=O)Cc1ccc(Cl)cc1)CCNC(=O)c1nc(Cl)c(N)nc1N	ZINC000073198405	717134436	/nfs/dbraw/zinc/13/44/36/717134436.db2.gz	GEEAOPGETSZOEA-UHFFFAOYSA-O	1	0	483.424	1.893	1	5		JDBFRO
CC(=O)OC[C@H]1O[C@H](OC(C)=O)[C@H]([N+](C)(C)C2CCCCC2)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	ZINC000103173873	717146239	/nfs/dbraw/zinc/14/62/39/717146239.db2.gz	FMMBXNBGMXYFKT-LMYCIYFBSA-N	1	0	458.528	1.479	1	5		JDBFRO
NC(=[NH2+])NCCC[C@H]1NC(=O)[C@H](Cc2cn(Sc3ccccc3[N+](=O)[O-])c3ccccc23)NC1=O	ZINC000026750195	563035149	/nfs/dbraw/zinc/03/51/49/563035149.db2.gz	KRJCDSQTQDAOCE-SJORKVTESA-N	1	0	495.565	1.894	1	5		JDBFRO
C[N+](C)(CCCNC(=O)c1ccc(Cl)cc1)CCNC(=O)c1nc(Cl)c(N)nc1N	ZINC000073279590	717134437	/nfs/dbraw/zinc/13/44/37/717134437.db2.gz	OHDJHKYHWLEMNY-UHFFFAOYSA-O	1	0	455.370	1.574	1	5		JDBFRO
COc1cc2c3cnc4cc5c(cc4c3n(CC[NH+](CCO)CCO)c(=O)c2cc1OC)OCO5	ZINC000043018648	563164825	/nfs/dbraw/zinc/16/48/25/563164825.db2.gz	OFDLUDCFZPKFLD-UHFFFAOYSA-N	1	0	481.505	1.735	1	5		JDBFRO
C[N+](C)(CCCCNC(=O)c1ccc(Cl)cc1)CCNC(=O)c1nc(Cl)c(N)nc1N	ZINC000073198223	717134205	/nfs/dbraw/zinc/13/42/05/717134205.db2.gz	SVCAAJONUYILRF-UHFFFAOYSA-O	1	0	469.397	1.964	1	5		JDBFRO
Cc1ccc(CC(=O)NCCCC[N+](C)(C)CCNC(=O)c2nc(Cl)c(N)nc2N)cc1	ZINC000073198404	717134321	/nfs/dbraw/zinc/13/43/21/717134321.db2.gz	ZCUVPDONCFDXLI-UHFFFAOYSA-O	1	0	463.006	1.548	1	5		JDBFRO
CCN(CC)CC[N+](CC)(CC)CCCC(=O)O[C@H]1C[C@H](n2cc(C)c(=O)[nH]c2=O)O[C@@H]1CO	ZINC000027891886	563052915	/nfs/dbraw/zinc/05/29/15/563052915.db2.gz	ZWPNMSGUUYXEIC-PWRODBHTSA-O	1	0	483.630	1.015	1	5		JDBFRO
C[N+](C)(C)c1cccc(S(=O)(=O)N2CCCN(S(=O)(=O)c3ccc4c(c3)OCCO4)CC2)c1	ZINC000084669508	717136185	/nfs/dbraw/zinc/13/61/85/717136185.db2.gz	MHNLWOPTPFBATC-UHFFFAOYSA-N	1	0	496.631	1.740	1	5		JDBFRO
Cc1ccc(CCC(=O)NCCCC[N+](C)(C)CCNC(=O)c2nc(Cl)c(N)nc2N)cc1	ZINC000073198820	717134112	/nfs/dbraw/zinc/13/41/12/717134112.db2.gz	AKNSNQKFMYZWMA-UHFFFAOYSA-O	1	0	477.033	1.938	1	5		JDBFRO
COc1cc2c3cnc4cc5c(cc4c3n(CC[NH2+]C(CO)CO)c(=O)c2cc1OC)OCO5	ZINC000043022406	563165124	/nfs/dbraw/zinc/16/51/24/563165124.db2.gz	WHCMCUYEHCTZJB-UHFFFAOYSA-N	1	0	467.478	1.392	1	5		JDBFRO
CC(=O)NC[C@H]1CN(c2ccc(N3CC[NH+](CCCn4ccnc4[N+](=O)[O-])CC3)c(F)c2)C(=O)O1	ZINC000045298563	563185197	/nfs/dbraw/zinc/18/51/97/563185197.db2.gz	IWRFXZILQDPICM-SFHVURJKSA-N	1	0	489.508	1.604	1	5		JDBFRO
C[N+](C)(CCCNS(=O)(=O)c1ccc(Cl)cc1)CCNC(=O)c1nc(Cl)c(N)nc1N	ZINC000073198226	717134405	/nfs/dbraw/zinc/13/44/05/717134405.db2.gz	IMNVCLCSTMEUCE-UHFFFAOYSA-O	1	0	491.425	1.123	1	5		JDBFRO
C/C=C1\C(=O)O[C@H]2CC[N+]3(C)CC=C(OCC(=O)[C@@](C)(OC(C)=O)[C@@H](C)[C@@H]1OC(C)=O)[C@H]2O3	ZINC000238751854	717162559	/nfs/dbraw/zinc/16/25/59/717162559.db2.gz	JYCIHINDEPKHOH-HJVDKKFISA-N	1	0	466.507	1.381	1	5		JDBFRO
CC[C@H]1C[N+]23CCc4c5cccc(O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)c5[nH]c4[C@@H]2C[C@@H]1CC3	ZINC000238758656	717162772	/nfs/dbraw/zinc/16/27/72/717162772.db2.gz	RJZGGQALKCOBLE-KXHOMEJTSA-N	1	0	459.563	1.210	1	5		JDBFRO
COC(=O)[C@@]12C[N+](C)(C)C[C@@](C(=O)OC)(C1=O)[C@H](c1ccccn1)N(C)[C@@H]2c1ccccn1	ZINC000253689694	717167822	/nfs/dbraw/zinc/16/78/22/717167822.db2.gz	QVGIESHTZQKLCE-OIBSYFMQSA-N	1	0	453.519	1.182	1	5		JDBFRO
COC(=O)[C@@]12C[N+](C)(C)C[C@@](C(=O)OC)(C1=O)[C@@H](c1ccccn1)N(C)[C@@H]2c1ccccn1	ZINC000028118253	563056660	/nfs/dbraw/zinc/05/66/60/563056660.db2.gz	QVGIESHTZQKLCE-XUFREYRYSA-N	1	0	453.519	1.182	1	5		JDBFRO
Cn1cc(NC(=O)c2cc(NC(=O)c3ccc([N+](=O)[O-])o3)cn2C)cc1C(=O)NCCC(N)=[NH2+]	ZINC000029409486	563103081	/nfs/dbraw/zinc/10/30/81/563103081.db2.gz	LXLISUPFCNELLT-UHFFFAOYSA-N	1	0	470.446	1.425	1	5		JDBFRO
[NH3+]CCN(CCNC(=O)Cc1c[nH]cn1)CCNC(=O)c1c2ccccc2nc2ccccc21	ZINC000029569464	563107662	/nfs/dbraw/zinc/10/76/62/563107662.db2.gz	DSIHGKGXJBMVCR-UHFFFAOYSA-N	1	0	459.554	1.461	1	5		JDBFRO
O=C1COc2ccc(C[NH2+]C3CCN(CCN4C(=O)COc5ccc([N+](=O)[O-])cc54)CC3)nc2N1	ZINC000034843446	563116867	/nfs/dbraw/zinc/11/68/67/563116867.db2.gz	VEXIRMNIIKRZHJ-UHFFFAOYSA-N	1	0	482.497	1.300	1	5		JDBFRO
COC(=O)[C@@]12C[N+](C)(C)C[C@@](C(=O)OC)(C1=O)[C@H](c1ccccn1)N(C)[C@H]2c1ccccn1	ZINC000040743003	563147646	/nfs/dbraw/zinc/14/76/46/563147646.db2.gz	QVGIESHTZQKLCE-CVKIWWORSA-N	1	0	453.519	1.182	1	5		JDBFRO
CC(=O)OC[C@H]1O[C@@H](OC(C)=O)[C@H]([N+](C)(C)C2CCCCC2)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	ZINC000103173872	717146150	/nfs/dbraw/zinc/14/61/50/717146150.db2.gz	FMMBXNBGMXYFKT-ZGJYDULXSA-N	1	0	458.528	1.479	1	5		JDBFRO
NC(=[NH2+])NCCC[C@@H]1NC(=O)[C@H](Cc2cn(Sc3ccccc3[N+](=O)[O-])c3ccccc23)NC1=O	ZINC000026752265	563035320	/nfs/dbraw/zinc/03/53/20/563035320.db2.gz	KRJCDSQTQDAOCE-IRXDYDNUSA-N	1	0	495.565	1.894	1	5		JDBFRO
CC(=O)NC[C@H]1CN(c2ccc(N3CC[NH+](CCCn4cnc([N+](=O)[O-])c4)CC3)c(F)c2)C(=O)O1	ZINC000045298982	563185316	/nfs/dbraw/zinc/18/53/16/563185316.db2.gz	SSQYCTWRKRIESD-SFHVURJKSA-N	1	0	489.508	1.604	1	5		JDBFRO
C[N+](C)(CCCCNC(=O)CCc1ccccc1)CCNC(=O)c1nc(Cl)c(N)nc1N	ZINC000073198819	717134327	/nfs/dbraw/zinc/13/43/27/717134327.db2.gz	XWYWPXXWHKMGMN-UHFFFAOYSA-O	1	0	463.006	1.630	1	5		JDBFRO