smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CC(C)CN(CCCN1CC[NH+](CCCNc2cc[nH+]c3cc(Cl)ccc23)CC1)C(=O)[C@H](N)C(=O)NO	ZINC000022445469	561759123	/nfs/dbraw/zinc/75/91/23/561759123.db2.gz	BTXSMOJVKBJLAW-XMMPIXPASA-N	2	2	534.105	2.015	1	30		KEEFLP
CC(C)CN(CCCN1CC[NH+](CCCNc2cc[nH+]c3cc(Cl)ccc23)CC1)C(=O)[C@@H](N)C(=O)NO	ZINC000022782439	561759465	/nfs/dbraw/zinc/75/94/65/561759465.db2.gz	BTXSMOJVKBJLAW-DEOSSOPVSA-N	2	2	534.105	2.015	1	30		KEEFLP
Cn1c[nH+]cc1CN1C[C@@H](N(CC2CC[NH2+]CC2)S(=O)(=O)c2ccccn2)Cc2cc(C#N)ccc21	ZINC000028815009	561961920	/nfs/dbraw/zinc/96/19/20/561961920.db2.gz	KPIILBBRAGLYRF-QHCPKHFHSA-N	2	2	505.648	2.309	1	30		KEEFLP
Cn1c[nH+]cc1CN1C[C@H](N(CC2CC[NH2+]CC2)S(=O)(=O)c2ccccn2)Cc2cc(C#N)ccc21	ZINC000028815011	561961997	/nfs/dbraw/zinc/96/19/97/561961997.db2.gz	KPIILBBRAGLYRF-HSZRJFAPSA-N	2	2	505.648	2.309	1	30		KEEFLP
Cn1c[nH+]cc1CN1C[C@@H](N(CCn2cc[nH+]c2)S(=O)(=O)c2ccccn2)Cc2cc(C#N)ccc21	ZINC000028815021	561961989	/nfs/dbraw/zinc/96/19/89/561961989.db2.gz	BXQZQOMDUATPCI-QFIPXVFZSA-N	2	2	502.604	2.206	1	30		KEEFLP
Cn1c[nH+]cc1CN1C[C@H](N(CCn2cc[nH+]c2)S(=O)(=O)c2ccccn2)Cc2cc(C#N)ccc21	ZINC000028815023	561962016	/nfs/dbraw/zinc/96/20/16/561962016.db2.gz	BXQZQOMDUATPCI-JOCHJYFZSA-N	2	2	502.604	2.206	1	30		KEEFLP
Cn1cnc(S(=O)(=O)N(CC[NH+]2CCCCC2)[C@H]2Cc3cc(C#N)ccc3N(Cc3c[nH+]cn3C)C2)c1	ZINC000028815298	561962362	/nfs/dbraw/zinc/96/23/62/561962362.db2.gz	UAEZOGQVHWTHDN-QHCPKHFHSA-N	2	2	522.679	2.133	1	30		KEEFLP
Cn1cnc(S(=O)(=O)N(CC[NH+]2CCCCC2)[C@@H]2Cc3cc(C#N)ccc3N(Cc3c[nH+]cn3C)C2)c1	ZINC000028815300	561962391	/nfs/dbraw/zinc/96/23/91/561962391.db2.gz	UAEZOGQVHWTHDN-HSZRJFAPSA-N	2	2	522.679	2.133	1	30		KEEFLP
Cn1cc(/C=C2\Oc3cccc(O)c3C2=O)c2c1[nH+]ccc2N1CCC(C(=O)N2CC[NH+](CCO)CC2)CC1	ZINC000049071845	562664222	/nfs/dbraw/zinc/66/42/22/562664222.db2.gz	LRWLSMIVBWZTPN-ULJHMMPZSA-N	2	2	531.613	2.248	1	30		KEEFLP
[NH2+]=C(NCCC[C@@H](NC(=O)C(c1ccccc1)c1ccccc1)C(=O)NCc1ccc(O)cc1)NC(O)=CCCn1cc(C[NH3+])nn1	ZINC000058581753	562699847	/nfs/dbraw/zinc/69/98/47/562699847.db2.gz	VATHOEWSWNWXKL-GDLZYMKVSA-N	2	2	639.761	2.067	1	30		KEEFLP
NC(N)=NS(=O)(=O)c1ccc(Nc2c3ccccc3[nH+]c3c(C(=O)N4CC[NH+](CCO)CC4)ccc(Cl)c23)cc1	ZINC000073407163	562738730	/nfs/dbraw/zinc/73/87/30/562738730.db2.gz	FSLWJEIQOOQUGP-UHFFFAOYSA-N	2	2	582.086	2.497	1	30		KEEFLP
C[C@@H]1[NH2+][C@H](C[C@@H](CC=O)CCCCCCC[C@](O)(C[NH2+][C@@]2(C)CCN[C@H]([NH3+])C2)CC(=O)[O-])CC[C@H]1O	ZINC000085487938	560075987	/nfs/dbraw/zinc/07/59/87/560075987.db2.gz	SXSSUMDPZHSDKV-GZHURBTASA-N	2	2	512.736	2.036	1	30	biogenic,in-vitro	KEEFLP
CC[C@]1(CNC(=[NH2+])NC)C#CC[C@H](Cc2ccc(O)c(O[C@@H]3CC[NH2+][C@H](C[NH2+]C)C3)c2)[C@@H](OC(C)=O)C[C@@H](O)CC1	ZINC000085628073	560068702	/nfs/dbraw/zinc/06/87/02/560068702.db2.gz	WSULKHZETMBVQK-PYBAFUJWSA-N	3	2	571.763	2.280	1	30	biogenic,in-vitro	KEEFLP
CCCCCCCCC(=O)N[C@@H](Cc1c[nH]c[nH+]1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O	ZINC000095606706	562782343	/nfs/dbraw/zinc/78/23/43/562782343.db2.gz	UHJKAYUBNMRGHO-KMSCUOMXSA-N	2	2	783.979	2.148	1	30		KEEFLP
CCCCCCCCC(=O)N[C@@H](Cc1c[nH+]c[nH]1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O	ZINC000095606706	562782342	/nfs/dbraw/zinc/78/23/42/562782342.db2.gz	UHJKAYUBNMRGHO-KMSCUOMXSA-N	2	2	783.979	2.148	1	30		KEEFLP
C[NH+](C)C[C@H](O)COc1cc[nH+]c2ccc(C#CCNC(=O)c3cncn(Cc4ccc(F)c(F)c4)c3=O)cc21	ZINC000096176210	562792217	/nfs/dbraw/zinc/79/22/17/562792217.db2.gz	ODOOPFQPFZRZLH-NRFANRHFSA-N	2	2	547.562	2.201	1	30		KEEFLP
[NH3+][C@@H](Cc1ccccc1)C(=O)OC[C@H]1S[C@@H](CC=O)S[C@H]1COC(=O)[C@@H]([NH3+])Cc1ccccc1	ZINC000096902254	562797346	/nfs/dbraw/zinc/79/73/46/562797346.db2.gz	GQSAWKJNKAXKLP-FADBTOOJSA-N	2	2	502.658	2.345	1	30		KEEFLP
CN(NCCCc1c(C#N)[n+](=O)c2cc(Cl)ccc2n1O)[NH2+]CCCc1c(C#N)[n+](=O)c2cc(Cl)ccc2n1O	ZINC000140480245	562833091	/nfs/dbraw/zinc/83/30/91/562833091.db2.gz	UKEDRGNHISBYRM-UHFFFAOYSA-N	3	2	586.440	2.456	1	30		KEEFLP
C[NH+](C)C[C@@H](O)COc1cc[nH+]c2ccc(C#CCNC(=O)c3cncn(Cc4ccc(F)c(F)c4)c3=O)cc21	ZINC000144974712	562836765	/nfs/dbraw/zinc/83/67/65/562836765.db2.gz	ODOOPFQPFZRZLH-OAQYLSRUSA-N	2	2	547.562	2.201	1	30		KEEFLP
C[n+]1cccc(NC(=O)c2ccc(NC(=O)c3ccc(C(=O)Nc4ccc(NC(=[NH2+])NC(N)=[NH2+])cc4)cc3)cc2)c1	ZINC000146333330	562838439	/nfs/dbraw/zinc/83/84/39/562838439.db2.gz	FODKHIZBLGBWBA-UHFFFAOYSA-O	3	2	550.603	2.488	1	30		KEEFLP
CO[C@H]1C=CC=C(C)C(=O)NC2=CC(=O)C(NCC[NH+](C)C)=C(C[C@@H](C)C[C@H](OC)[C@H]([NH2+]CC[NH+](C)C)[C@@H](C)/C=C(\C)[C@@H]1OC(N)=O)C2=O	ZINC000150606023	562847826	/nfs/dbraw/zinc/84/78/26/562847826.db2.gz	QZMMCMVHGLOERF-BLIXHKEPSA-N	3	2	686.895	2.072	1	30		KEEFLP
C[NH+]1CCN(S(=O)(=O)c2ccc(-c3ccc(C[C@@H](C#N)NC(=O)[C@H]4[NH2+][C@@H]5CC[C@H]4C5)s3)cc2)CC1	ZINC000169708982	562870306	/nfs/dbraw/zinc/87/03/06/562870306.db2.gz	KTVUUDSQXGTMCQ-VKDGWMQASA-N	2	2	513.689	2.043	1	30		KEEFLP
C[NH+]1CCN(S(=O)(=O)c2cc(-c3ccc(C[C@@H](C#N)NC(=O)[C@H]4[NH2+][C@@H]5CC[C@H]4C5)c(F)c3)ccc2F)CC1	ZINC000219312080	562878046	/nfs/dbraw/zinc/87/80/46/562878046.db2.gz	TYOXDYZNTFEUBD-MSZDEVHKSA-N	2	2	543.640	2.259	1	30		KEEFLP
C[NH+]1CCN(S(=O)(=O)c2ccc(-c3ccc(C[C@@H](C#N)NC(=O)[C@H]4[NH2+][C@@H]5CC[C@H]4C5)c(F)c3)cc2)CC1	ZINC000219316637	562878068	/nfs/dbraw/zinc/87/80/68/562878068.db2.gz	JTEJDGCXJPQUEE-LNEBKTTKSA-N	2	2	525.650	2.120	1	30		KEEFLP
C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)[C@H](Cc3cc4ccccc4[nH]3)n3cc([C@@H]([NH3+])CC(C)C)nn3)CC2)nc(N2CCOCC2)[nH+]1	ZINC000095545390	562758037	/nfs/dbraw/zinc/75/80/37/562758037.db2.gz	YKJMOKAETPZIQN-VBTAUBHQSA-N	2	2	758.929	2.054	3	30		KEEFLP
C#CCOCCOCCOCCNc1nc(N2CCOCC2)nc(N2CCN(C(=O)[C@H](Cc3cc4ccccc4[nH]3)n3cc([C@@H]([NH3+])CC(C)C)nn3)CC2)[nH+]1	ZINC000095545390	562758036	/nfs/dbraw/zinc/75/80/36/562758036.db2.gz	YKJMOKAETPZIQN-VBTAUBHQSA-N	2	2	758.929	2.054	3	30		KEEFLP
C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)[C@H](Cc3cc4ccccc4[nH]3)n3cc([C@@H]([NH3+])[C@H](C)CC)nn3)CC2)nc(N2CCOCC2)[nH+]1	ZINC000095545677	562758183	/nfs/dbraw/zinc/75/81/83/562758183.db2.gz	YEYXTQMCNUMMQL-AFAVSPFMSA-N	2	2	758.929	2.054	3	30		KEEFLP
C#CCOCCOCCOCCNc1nc(N2CCOCC2)nc(N2CCN(C(=O)[C@H](Cc3cc4ccccc4[nH]3)n3cc([C@@H]([NH3+])[C@H](C)CC)nn3)CC2)[nH+]1	ZINC000095545677	562758182	/nfs/dbraw/zinc/75/81/82/562758182.db2.gz	YEYXTQMCNUMMQL-AFAVSPFMSA-N	2	2	758.929	2.054	3	30		KEEFLP
C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)[C@H](Cc3cc4ccccc4[nH]3)n3cc([C@@H]([NH3+])[C@@H](C)CC)nn3)CC2)nc(N2CCOCC2)[nH+]1	ZINC000095545678	562758187	/nfs/dbraw/zinc/75/81/87/562758187.db2.gz	YEYXTQMCNUMMQL-AJYOZGBCSA-N	2	2	758.929	2.054	3	30		KEEFLP
C#CCOCCOCCOCCNc1nc(N2CCOCC2)nc(N2CCN(C(=O)[C@H](Cc3cc4ccccc4[nH]3)n3cc([C@@H]([NH3+])[C@@H](C)CC)nn3)CC2)[nH+]1	ZINC000095545678	562758186	/nfs/dbraw/zinc/75/81/86/562758186.db2.gz	YEYXTQMCNUMMQL-AJYOZGBCSA-N	2	2	758.929	2.054	3	30		KEEFLP