smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
COc1ccc(/N=C2/S/C(=C\c3ccc(Cl)c([N+](=O)[O-])c3)C(=O)N2CC[NH+](C)C)cc1	ZINC000015952953	523467829	/nfs/dbraw/zinc/46/78/29/523467829.db2.gz	WWGKYTVOQWOYFW-XMFNYGHISA-N	1	0	460.943	4.422	10	30		JIEERO
CC(C)(O)C#Cc1ccc(C(=O)N2CCOc3ccc(C[N@@H+]4CCc5ccccc5C4)cc3C2)cc1	ZINC000012218694	519329894	/nfs/dbraw/zinc/32/98/94/519329894.db2.gz	CXOOIAJRHIHLEG-UHFFFAOYSA-N	1	0	480.608	4.402	10	30		JIEERO
Cc1c(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@@H]2c2ccc(C(C)C)cc2)cnn1-c1ccccc1	ZINC000102506085	130160359	/nfs/dbraw/zinc/16/03/59/130160359.db2.gz	MTVWKXCOMYBYOL-ZCCPQQFYSA-N	1	0	472.589	4.287	10	30		JIEERO
C#CCOC[C@@H](O)C[N@H+](Cc1c(C)nn(-c2ccc(F)cc2)c1Oc1ccc(F)cc1)C(C)C	ZINC000036346709	569770695	/nfs/dbraw/zinc/77/06/95/569770695.db2.gz	SSFWXUWQPFVHOK-QHCPKHFHSA-N	1	0	469.532	4.472	10	30		JIEERO
Cc1c(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@H]2c2ccc(C(C)C)cc2)cnn1-c1ccccc1	ZINC000102506078	130160399	/nfs/dbraw/zinc/16/03/99/130160399.db2.gz	MTVWKXCOMYBYOL-ULWNEYHBSA-N	1	0	472.589	4.287	10	30		JIEERO
C#CCOC[C@H](O)C[N@@H+](Cc1cccc(F)c1)C[C@@H]1CC(c2ccc(Cl)c(Cl)c2)=NO1	ZINC000036146797	518312230	/nfs/dbraw/zinc/31/22/30/518312230.db2.gz	JQSFZGMIICSBNV-UXHICEINSA-N	1	0	465.352	4.138	10	30		JIEERO
C#CCOC[C@@H](O)C[N@@H+](Cc1ccc(F)cc1)C[C@@H]1CC(c2ccc(Cl)c(Cl)c2)=NO1	ZINC000036146765	518302443	/nfs/dbraw/zinc/30/24/43/518302443.db2.gz	IHBGNRZQDKHRPO-PMACEKPBSA-N	1	0	465.352	4.138	10	30		JIEERO
C#CCOC[C@@H](O)C[N@@H+](Cc1cccc(F)c1)C[C@@H]1CC(c2ccc(Cl)c(Cl)c2)=NO1	ZINC000036146799	518305412	/nfs/dbraw/zinc/30/54/12/518305412.db2.gz	JQSFZGMIICSBNV-PMACEKPBSA-N	1	0	465.352	4.138	10	30		JIEERO
C=CCOc1ccccc1C[NH+]1CCC(O)(c2ccc3oc(C(=O)NC[C@@H]4CCCO4)cc3c2)CC1	ZINC000012279683	519067049	/nfs/dbraw/zinc/06/70/49/519067049.db2.gz	JFYZMJUARUKJOQ-DEOSSOPVSA-N	1	0	490.600	4.390	10	30		JIEERO
C#CCOC[C@H](O)C[N@H+](Cc1c(C)nn(-c2ccc(F)cc2)c1Oc1ccc(F)cc1)C(C)C	ZINC000036346710	569770676	/nfs/dbraw/zinc/77/06/76/569770676.db2.gz	SSFWXUWQPFVHOK-HSZRJFAPSA-N	1	0	469.532	4.472	10	30		JIEERO
C#CCOC[C@H](O)C[N@@H+](Cc1ccc(F)cc1)C[C@@H]1CC(c2ccc(Cl)c(Cl)c2)=NO1	ZINC000036146763	518310084	/nfs/dbraw/zinc/31/00/84/518310084.db2.gz	IHBGNRZQDKHRPO-UXHICEINSA-N	1	0	465.352	4.138	10	30		JIEERO
COC(=O)[C@H](CC(C)C)NC(=O)c1ccc(NC[C@H]([NH3+])CS)cc1-c1cccc2ccccc21	ZINC000028340908	563060445	/nfs/dbraw/zinc/06/04/45/563060445.db2.gz	XVWPFYDMUFBHBF-DFBJGRDBSA-N	1	0	479.646	4.493	10	30		JIEERO
Cc1nn(CC(=O)ONC(=[NH2+])c2ccc(OCc3ccc(Cl)cc3)cc2)c(C)c1Br	ZINC000020294268	555762976	/nfs/dbraw/zinc/76/29/76/555762976.db2.gz	VNSWUMRAYOZRAV-UHFFFAOYSA-N	1	0	491.773	4.359	10	30		JIEERO
CC1(C)[C@H]2CC[C@]1(C)C(=O)N(CC#CCN1CC[NH+](C(c3ccccc3)c3ccccc3)CC1)C2=O	ZINC000048524161	569846152	/nfs/dbraw/zinc/84/61/52/569846152.db2.gz	IZGLHAYAXLGGCJ-SUYBVONHSA-N	1	0	483.656	4.208	10	30		JIEERO
C=CCN1CN(c2ccccc2)C2(CC[NH+](CCCC3(c4ccc(F)cc4)OCCO3)CC2)C1=O	ZINC000001641824	562922109	/nfs/dbraw/zinc/92/21/09/562922109.db2.gz	PHMKECRSIVMICN-UHFFFAOYSA-N	1	0	479.596	4.132	10	30		JIEERO
CC#CCN1C(=O)N[C@@](CCCc2ccccc2)(C2CC[NH+](Cc3ccc(OC)cc3)CC2)C1=O	ZINC000014879857	519340743	/nfs/dbraw/zinc/34/07/43/519340743.db2.gz	FGUPFCJGFDBCRU-LJAQVGFWSA-N	1	0	473.617	4.244	10	30		JIEERO
C=CCOc1ccccc1C[NH+]1CCC(O)(c2ccc3oc(C(=O)NC[C@H]4CCCO4)cc3c2)CC1	ZINC000012279684	519067408	/nfs/dbraw/zinc/06/74/08/519067408.db2.gz	JFYZMJUARUKJOQ-XMMPIXPASA-N	1	0	490.600	4.390	10	30		JIEERO
COC(=O)[C@@H](CC(C)C)NC(=O)c1ccc(NC[C@H]([NH3+])CS)cc1-c1cccc2ccccc21	ZINC000028340900	563060473	/nfs/dbraw/zinc/06/04/73/563060473.db2.gz	XVWPFYDMUFBHBF-UQBPGWFLSA-N	1	0	479.646	4.493	10	30		JIEERO
C=CCON1C(=O)C[C@@H](C(=O)OC)C12CC[NH+](Cc1ccc(-c3ccccc3Cl)o1)CC2	ZINC000072121698	569699678	/nfs/dbraw/zinc/69/96/78/569699678.db2.gz	OQCURPWOFMFUCP-IBGZPJMESA-N	1	0	458.942	4.074	10	30		JIEERO
CCCCCCCCCCCCCCCCCC(=O)NCC[N+](CCO)(CCO)CCO	ZINC000111903309	717149098	/nfs/dbraw/zinc/14/90/98/717149098.db2.gz	NIFFZSZDUHGGCX-UHFFFAOYSA-O	1	0	459.736	4.158	10	30		JIEERO
C=CCON1C(=O)C[C@H](C(=O)OC)C12CC[NH+](Cc1ccc(-c3ccccc3Cl)o1)CC2	ZINC000072121699	569699742	/nfs/dbraw/zinc/69/97/42/569699742.db2.gz	OQCURPWOFMFUCP-LJQANCHMSA-N	1	0	458.942	4.074	10	30		JIEERO
CCCCCCCCCOC(=O)c1ccccc1NN=C1C(=O)NC(=O)C([n+]2ccccc2)=C1C	ZINC000059357180	195397825	/nfs/dbraw/zinc/39/78/25/195397825.db2.gz	CRUCYIQPNUUOMH-UHFFFAOYSA-O	1	0	477.585	4.237	10	30		JIEERO
CC#CCN1C(=O)N[C@](CCCc2ccccc2)(C2CC[NH+](Cc3ccc(OC)cc3)CC2)C1=O	ZINC000014879856	519339404	/nfs/dbraw/zinc/33/94/04/519339404.db2.gz	FGUPFCJGFDBCRU-GDLZYMKVSA-N	1	0	473.617	4.244	10	30		JIEERO
COc1ccc(OC)c(-c2csc(C3=C(N)N(C4CC[NH+](Cc5ccccc5)CC4)CC3=O)n2)c1	ZINC000034769658	569659022	/nfs/dbraw/zinc/65/90/22/569659022.db2.gz	HQFLNHDQGDUNSC-UHFFFAOYSA-N	1	0	490.629	4.004	10	30		JIEERO