smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
C[NH+](CCCNc1ncnc2c1C(=O)C(N1CC1)=C(N1CC1)C2=O)CCCNc1ncnc2c1C(=O)C(N1CC1)=C(N1CC1)C2=O	ZINC000014089414	561736323	/nfs/dbraw/zinc/73/63/23/561736323.db2.gz	MNCMYIANKOYYGN-UHFFFAOYSA-N	1	2	625.694	-0.054	1	30		KBEFLO
CC(C)[C@H]([NH2+]C[C@@H]([NH3+])CS)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N[C@H](CCS(C)(=O)=O)C(=O)[O-]	ZINC000026400921	561788304	/nfs/dbraw/zinc/78/83/04/561788304.db2.gz	VBOYISMKUMBEJC-ZRNYENFQSA-N	1	2	528.697	-0.185	1	30		KBEFLO
CC(C)[C@H]([NH2+]C[C@@H]([NH3+])CS)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N[C@H](CCS(N)(=O)=O)C(=O)[O-]	ZINC000026401924	561788616	/nfs/dbraw/zinc/78/86/16/561788616.db2.gz	DLRHGFLWGKBQOZ-YRXWBPOGSA-N	1	2	529.685	-0.941	1	30		KBEFLO
CC(C)C[C@H](NC(=O)CN(C)C(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CC(=O)C[NH2+]1)C(=O)N[C@@H](CCS)C(N)=O	ZINC000026751730	561819848	/nfs/dbraw/zinc/81/98/48/561819848.db2.gz	KWQSCUGTMNYFBE-IIZANFQQSA-N	1	2	723.897	-0.348	1	30		KBEFLO
CC(C)C[C@H](NC(=O)CC(=O)N[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CC(=O)C[NH2+]1)C(=O)N[C@@H](CCS)C(N)=O	ZINC000026751736	561819844	/nfs/dbraw/zinc/81/98/44/561819844.db2.gz	JGOZTLBMRLPGLB-ZIUUJSQJSA-N	1	2	709.870	-0.343	1	30		KBEFLO
CN(C)c1cc(NC(=O)C[NH3+])c(O)c2c1C[C@H]1C[C@H]3[C@H]([NH+](C)C)C([O-])=C(C(N)=O)C(=O)[C@@]3(O)C(=O)C1=C2O	ZINC000028825304	561970799	/nfs/dbraw/zinc/97/07/99/561970799.db2.gz	SZWWEAMXMUVGBA-DQNUIZSNSA-N	1	2	529.550	-0.916	1	30		KBEFLO
CC1(C)O[C@H]2[C@@H]3OS(=O)(=O)O[C@@H]3CO[C@@]2(COS(=O)(=O)N2CC[NH+](Cc3ccccc3)CC2)O1	ZINC000043598228	562650117	/nfs/dbraw/zinc/65/01/17/562650117.db2.gz	PAQWSFAQTPHFDQ-XSYGEPLQSA-N	1	2	520.582	-0.028	1	30		KBEFLO
O=C(NO)C1(S(=O)(=O)c2ccc(N3CCC(C(=O)N4CC[NH+](CCO)CC4)CC3)cc2)CCOCC1	ZINC000049089771	562664437	/nfs/dbraw/zinc/66/44/37/562664437.db2.gz	PXTTXJDSBQDLQB-UHFFFAOYSA-N	1	2	524.640	-0.132	1	30		KBEFLO
Cc1cccc2c1C([O-])=C1C(=O)[C@H]3C(=O)C(C(=O)NCN4CCN(C(=[NH2+])NC(N)=[NH2+])CC4)=C([O-])[C@@H]([NH+](C)C)[C@@H]3C[C@@H]1[C@@]2(C)O	ZINC000049627453	562667522	/nfs/dbraw/zinc/66/75/22/562667522.db2.gz	DATNVOFYDOSSRI-COUXBJLGSA-N	1	2	608.700	-0.469	1	30		KBEFLO
Cc1cccc2c1C([O-])=C1C(=O)[C@H]3C(=O)C(C(=O)NCN4CCN(C(=[NH2+])NC(N)=[NH2+])CC4)=C([O-])[C@@H]([NH+](C)C)[C@@H]3C[C@@H]1[C@]2(C)O	ZINC000049627456	562667512	/nfs/dbraw/zinc/66/75/12/562667512.db2.gz	DATNVOFYDOSSRI-LSYBRXFVSA-N	1	2	608.700	-0.469	1	30		KBEFLO
CC(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@H](C=O)Cc1c[nH]c[nH+]1)C(C)C	ZINC000073199636	562736008	/nfs/dbraw/zinc/73/60/08/562736008.db2.gz	IZLTWXWHYSLFEE-FKEBYFGASA-N	1	2	547.657	-0.388	1	30		KBEFLO
CC(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@H](C=O)Cc1c[nH+]c[nH]1)C(C)C	ZINC000073199636	562736007	/nfs/dbraw/zinc/73/60/07/562736007.db2.gz	IZLTWXWHYSLFEE-FKEBYFGASA-N	1	2	547.657	-0.388	1	30		KBEFLO
CC(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@H](C=O)Cc1c[nH]c[nH+]1)C(C)C	ZINC000073385871	562738467	/nfs/dbraw/zinc/73/84/67/562738467.db2.gz	SENRSUXIIOUWCL-KELSAIANSA-N	1	2	591.710	-0.766	1	30		KBEFLO
CC(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@H](C=O)Cc1c[nH+]c[nH]1)C(C)C	ZINC000073385871	562738466	/nfs/dbraw/zinc/73/84/66/562738466.db2.gz	SENRSUXIIOUWCL-KELSAIANSA-N	1	2	591.710	-0.766	1	30		KBEFLO
CC(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@H](C=O)Cc1c[nH]c[nH+]1)C(C)C	ZINC000082151647	562739953	/nfs/dbraw/zinc/73/99/53/562739953.db2.gz	XNGYIZWSDCYUOZ-CMOCDZPBSA-N	1	2	520.631	-0.271	1	30		KBEFLO
CC(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@H](C=O)Cc1c[nH+]c[nH]1)C(C)C	ZINC000082151647	562739952	/nfs/dbraw/zinc/73/99/52/562739952.db2.gz	XNGYIZWSDCYUOZ-CMOCDZPBSA-N	1	2	520.631	-0.271	1	30		KBEFLO
C[C@H]1CCc2c(N3CCC(OC(=O)[C@H](CCCNC(N)=N[N+](=O)[O-])NC(=O)[C@@H]([NH3+])CCCNC(N)=N[N+](=O)[O-])CC3)c(F)cc3c(=O)c(C(=O)O)cn1c32	ZINC000095539917	562755382	/nfs/dbraw/zinc/75/53/82/562755382.db2.gz	FSUDYZLRNBMGOS-GMWOSMDTSA-N	1	2	762.757	-0.578	1	30		KBEFLO
CN(C)c1cc(NC(=O)C[NH2+]CC2CC2)c(O)c2c1C[C@@H]1C[C@@H]3[C@H]([NH+](C)C)C([O-])=C(C(N)=O)C(=O)[C@@]3(O)C(=O)C1=C2O	ZINC000100785880	562807891	/nfs/dbraw/zinc/80/78/91/562807891.db2.gz	WTAPIYOULRVMQJ-AXFQPOKPSA-N	1	2	583.642	-0.032	1	30		KBEFLO
CN(C)c1cc(NC(=O)C[NH2+]CC2CC2)c(O)c2c1C[C@H]1C[C@@H]3[C@H]([NH+](C)C)C([O-])=C(C(N)=O)C(=O)[C@@]3(O)C(=O)C1=C2O	ZINC000100785882	562807921	/nfs/dbraw/zinc/80/79/21/562807921.db2.gz	WTAPIYOULRVMQJ-UAGKTBOXSA-N	1	2	583.642	-0.032	1	30		KBEFLO
CN(C)c1cc(NC(=O)C[NH2+]CC2CC2)c(O)c2c1C[C@@H]1C[C@H]3[C@H]([NH+](C)C)C([O-])=C(C(N)=O)C(=O)[C@@]3(O)C(=O)C1=C2O	ZINC000100785884	562807887	/nfs/dbraw/zinc/80/78/87/562807887.db2.gz	WTAPIYOULRVMQJ-OKYWTRNGSA-N	1	2	583.642	-0.032	1	30		KBEFLO
CN(C)c1cc(NC(=O)C[NH2+]CC2CC2)c(O)c2c1C[C@H]1C[C@H]3[C@H]([NH+](C)C)C([O-])=C(C(N)=O)C(=O)[C@@]3(O)C(=O)C1=C2O	ZINC000100785887	562807926	/nfs/dbraw/zinc/80/79/26/562807926.db2.gz	WTAPIYOULRVMQJ-WOTXACPJSA-N	1	2	583.642	-0.032	1	30		KBEFLO
C[NH2+]CC(=O)Nc1cc(N(C)C)c2c(c1O)C(O)=C1C(=O)[C@]3(O)C(=O)C(C(N)=O)=C([O-])[C@@H]([NH+](C)C)[C@@H]3C[C@@H]1C2	ZINC000100786708	562807943	/nfs/dbraw/zinc/80/79/43/562807943.db2.gz	OTXHRVNSCWXSDG-NXHKEXIGSA-N	1	2	543.577	-0.656	1	30		KBEFLO
C[NH2+]CC(=O)Nc1cc(N(C)C)c2c(c1O)C(O)=C1C(=O)[C@]3(O)C(=O)C(C(N)=O)=C([O-])[C@@H]([NH+](C)C)[C@H]3C[C@@H]1C2	ZINC000100786709	562807885	/nfs/dbraw/zinc/80/78/85/562807885.db2.gz	OTXHRVNSCWXSDG-JWSLTVIYSA-N	1	2	543.577	-0.656	1	30		KBEFLO
C[NH2+]CC(=O)Nc1cc(N(C)C)c2c(c1O)C(O)=C1C(=O)[C@]3(O)C(=O)C(C(N)=O)=C([O-])[C@@H]([NH+](C)C)[C@@H]3C[C@H]1C2	ZINC000100786711	562807928	/nfs/dbraw/zinc/80/79/28/562807928.db2.gz	OTXHRVNSCWXSDG-ZHMRFMECSA-N	1	2	543.577	-0.656	1	30		KBEFLO
C[NH2+]CC(=O)Nc1cc(N(C)C)c2c(c1O)C(O)=C1C(=O)[C@]3(O)C(=O)C(C(N)=O)=C([O-])[C@@H]([NH+](C)C)[C@H]3C[C@H]1C2	ZINC000100786714	562807880	/nfs/dbraw/zinc/80/78/80/562807880.db2.gz	OTXHRVNSCWXSDG-GKTKXVBNSA-N	1	2	543.577	-0.656	1	30		KBEFLO
Cc1cccc2c1C([O-])=C1C(=O)C3=C(O)C(C(=O)NC[NH2+]C(CO)(CO)CO)C(=O)[C@@H]([NH+](C)C)[C@@H]3C[C@@H]1[C@@]2(C)O	ZINC000100854225	562808246	/nfs/dbraw/zinc/80/82/46/562808246.db2.gz	PPJIBLVQVUXTHI-DNCQFAOHSA-N	1	2	559.616	-0.989	1	30		KBEFLO
Cc1cccc2c1C([O-])=C1C(=O)C3=C(O)C(C(=O)NC[NH2+]C(CO)(CO)CO)C(=O)[C@@H]([NH+](C)C)[C@@H]3C[C@@H]1[C@]2(C)O	ZINC000100854229	562808253	/nfs/dbraw/zinc/80/82/53/562808253.db2.gz	PPJIBLVQVUXTHI-BOQMLALUSA-N	1	2	559.616	-0.989	1	30		KBEFLO
Cc1cccc2c1C([O-])=C1C(=O)C3=C(O)C(C(=O)NC[NH2+]C(CO)(CO)CO)C(=O)[C@@H]([NH+](C)C)[C@@H]3C[C@@H]1[C@@]2(C)O	ZINC000100854233	562808234	/nfs/dbraw/zinc/80/82/34/562808234.db2.gz	PPJIBLVQVUXTHI-PDJIIIHDSA-N	1	2	559.616	-0.989	1	30		KBEFLO
Cc1cccc2c1C([O-])=C1C(=O)C3=C(O)C(C(=O)NC[NH2+]C(CO)(CO)CO)C(=O)[C@@H]([NH+](C)C)[C@@H]3C[C@@H]1[C@]2(C)O	ZINC000100854237	562808238	/nfs/dbraw/zinc/80/82/38/562808238.db2.gz	PPJIBLVQVUXTHI-JIKTVFRCSA-N	1	2	559.616	-0.989	1	30		KBEFLO
CC(C)[C@H]([NH3+])C(=O)Nc1ccc2c(c1O)C(O)=C1C(=O)[C@]3(O)C(=O)C(C(N)=O)=C([O-])[C@@H]([NH+](C)C)[C@@H]3[C@@H](O)[C@H]1[C@H]2C	ZINC000100870133	562808315	/nfs/dbraw/zinc/80/83/15/562808315.db2.gz	UMVMCQLYLQLARV-XRNJBUDDSA-N	1	2	558.588	-0.426	1	30		KBEFLO
CC(C)[C@H]([NH3+])C(=O)Nc1ccc2c(c1O)C(O)=C1C(=O)[C@]3(O)C(=O)C(C(N)=O)=C([O-])[C@@H]([NH+](C)C)[C@H]3[C@@H](O)[C@H]1[C@H]2C	ZINC000100870134	562808299	/nfs/dbraw/zinc/80/82/99/562808299.db2.gz	UMVMCQLYLQLARV-XDCZLDTCSA-N	1	2	558.588	-0.426	1	30		KBEFLO
CC(C)[C@H]([NH3+])C(=O)Nc1ccc2c(c1O)C(O)=C1C(=O)[C@]3(O)C(=O)C(C(N)=O)=C([O-])[C@@H]([NH+](C)C)[C@@H]3[C@@H](O)[C@@H]1[C@H]2C	ZINC000100870135	562808323	/nfs/dbraw/zinc/80/83/23/562808323.db2.gz	UMVMCQLYLQLARV-BHUCTSLKSA-N	1	2	558.588	-0.426	1	30		KBEFLO
CC(C)[C@H]([NH3+])C(=O)Nc1ccc2c(c1O)C(O)=C1C(=O)[C@]3(O)C(=O)C(C(N)=O)=C([O-])[C@@H]([NH+](C)C)[C@H]3[C@@H](O)[C@@H]1[C@H]2C	ZINC000100870138	562808352	/nfs/dbraw/zinc/80/83/52/562808352.db2.gz	UMVMCQLYLQLARV-LOSFUDGUSA-N	1	2	558.588	-0.426	1	30		KBEFLO
Cc1cccc2c1C([O-])=C1C(=O)[C@@H]3C(=O)C(C(=O)NCN4CCN(C(=[NH2+])NC(N)=[NH2+])CC4)=C([O-])[C@@H]([NH+](C)C)[C@@H]3C[C@@H]1[C@]2(C)O	ZINC000169368544	562864629	/nfs/dbraw/zinc/86/46/29/562864629.db2.gz	DATNVOFYDOSSRI-MAMBYEKHSA-N	1	2	608.700	-0.469	1	30		KBEFLO
Cc1cccc2c1C([O-])=C1C(=O)[C@@H]3C(=O)C(C(=O)NCN4CCN(C(=[NH2+])NC(N)=[NH2+])CC4)=C([O-])[C@@H]([NH+](C)C)[C@@H]3C[C@@H]1[C@@]2(C)O	ZINC000169368545	562864632	/nfs/dbraw/zinc/86/46/32/562864632.db2.gz	DATNVOFYDOSSRI-DDWFKFFNSA-N	1	2	608.700	-0.469	1	30		KBEFLO
CO[C@H]1C=CC=C(C)C(=O)NC2=CC(=O)C(N[C@H](O)C[NH+](C)C)=C(C[C@@H](CO)C[C@H](OC)[C@H](O)[C@@H](CO)/C=C(\C)[C@@H]1OC(N)=O)C2=O	ZINC000299854379	562891358	/nfs/dbraw/zinc/89/13/58/562891358.db2.gz	XMPLFHWBGPQLBU-LNTYZWGJSA-N	1	2	664.753	-0.824	1	30		KBEFLO
CO[C@H]1C=CC=C(C)C(=O)NC2=CC(=O)C(N[C@@H](O)C[NH+](C)C)=C(C[C@@H](CO)C[C@H](OC)[C@H](O)[C@@H](CO)/C=C(\C)[C@@H]1OC(N)=O)C2=O	ZINC000299854380	562891350	/nfs/dbraw/zinc/89/13/50/562891350.db2.gz	XMPLFHWBGPQLBU-RCJGJUOKSA-N	1	2	664.753	-0.824	1	30		KBEFLO
CC[C@H]1OC(=O)[C@H](C)[C@@H](O)[C@H](C)[C@@H](O)[C@](C)(O)C[C@@H](C)/C(=N\OCc2cn(CCNC(=[NH2+])NC(=O)NC)nn2)[C@H](C)[C@@H](O)[C@]1(C)O	ZINC000473114383	562898916	/nfs/dbraw/zinc/89/89/16/562898916.db2.gz	NIHSWNXJYCZKTJ-VADWTTCVSA-N	1	2	656.782	-0.541	1	30		KBEFLO
C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)[C@H](Cc3ccc(O)cc3)n3cc(CCO)nn3)CC2)nc(N2CCOCC2)[nH+]1	ZINC000072120526	562724064	/nfs/dbraw/zinc/72/40/64/562724064.db2.gz	WGWBBJDVZDBZHY-LJAQVGFWSA-N	1	2	694.794	-0.232	3	30		KBEFLO
C#CCOCCOCCOCCNc1nc(N2CCOCC2)nc(N2CCN(C(=O)[C@H](Cc3ccc(O)cc3)n3cc(CCO)nn3)CC2)[nH+]1	ZINC000072120526	562724063	/nfs/dbraw/zinc/72/40/63/562724063.db2.gz	WGWBBJDVZDBZHY-LJAQVGFWSA-N	1	2	694.794	-0.232	3	30		KBEFLO
C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)[C@H](C(C)C)n3cc(CCO)nn3)CC2)[nH+]c(N2CCN(C(=O)[C@H](C(C)C)n3cc(CCO)nn3)CC2)n1	ZINC000095545816	562758291	/nfs/dbraw/zinc/75/82/91/562758291.db2.gz	ICAKYBFVLALTJC-LQJZCPKCSA-N	1	2	824.989	-0.689	3	30		KBEFLO