smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
COCCCN1C(=O)/C(=C/c2c(NCC[NH+]3CCOCC3)nc3c(C)cccn3c2=O)SC1=S	ZINC000009019502	553201009	/nfs/dbraw/zinc/20/10/09/553201009.db2.gz	WHVMIDJVBGNTEW-SDXDJHTJSA-N	1	2	503.650	1.985	50	10		KDCALO
O=C1/C(=C/c2c(=O)n3ccccc3nc2NCC[NH+]2CCOCC2)SC(=S)N1C[C@@H]1CCCO1	ZINC000009330625	553242655	/nfs/dbraw/zinc/24/26/55/553242655.db2.gz	GMYQGXRZUDHVQY-IYWFSZBXSA-N	1	2	501.634	1.819	50	10		KDCALO
O=C1/C(=C/c2c(=O)n3ccccc3nc2NCC[NH+]2CCOCC2)SC(=S)N1C[C@H]1CCCO1	ZINC000009330630	553242716	/nfs/dbraw/zinc/24/27/16/553242716.db2.gz	GMYQGXRZUDHVQY-VVZNPABPSA-N	1	2	501.634	1.819	50	10		KDCALO
COc1ccc(N2C(=O)C(=CNC[C@@H]3c4c(cc5c(c4OC)OCO5)CC[N@@H+]3C)C(=O)NC2=S)cc1	ZINC000020411204	553646269	/nfs/dbraw/zinc/64/62/69/553646269.db2.gz	LUZAWFWYHUDGEO-UWKDKTGGSA-N	1	2	510.572	1.883	50	10	biogenic	KDCALO
COc1ccc(N2C(=O)C(=CNC[C@@H]3c4c(cc5c(c4OC)OCO5)CC[N@H+]3C)C(=O)NC2=S)cc1	ZINC000020411204	553646266	/nfs/dbraw/zinc/64/62/66/553646266.db2.gz	LUZAWFWYHUDGEO-UWKDKTGGSA-N	1	2	510.572	1.883	50	10	biogenic	KDCALO
COc1ccc(N2CC[NH+](Cc3cc(=O)c(OC)cn3CC(=O)Nc3ccc(C(N)=O)cc3)CC2)cc1	ZINC000022698815	553749937	/nfs/dbraw/zinc/74/99/37/553749937.db2.gz	ZQRDLWSLDQJTAR-UHFFFAOYSA-N	1	2	505.575	1.925	50	10		KDCALO
COC(=O)c1ccc2c(c1)[nH]c(=S)n(CC(=O)NCCC[NH+]1CCN(c3ccc(OC)cc3)CC1)c2=O	ZINC000032959221	553881901	/nfs/dbraw/zinc/88/19/01/553881901.db2.gz	PQSVAWHCMFDVKA-UHFFFAOYSA-N	1	2	525.631	1.809	50	10		KDCALO
COC(=O)c1ccc2c(c1)[nH]c(=S)n(CC(=O)NCC[NH+]1CCN(c3ccc(OC)cc3)CC1)c2=O	ZINC000032959223	553881849	/nfs/dbraw/zinc/88/18/49/553881849.db2.gz	SOQGPXACCJHBLH-UHFFFAOYSA-N	1	2	511.604	1.419	50	10		KDCALO
COC(=O)c1ccc2c(c1)[nH]c(=S)n(CCC(=O)NCC[NH+]1CCN(c3ccc(OC)cc3)CC1)c2=O	ZINC000032959240	553882055	/nfs/dbraw/zinc/88/20/55/553882055.db2.gz	QIUMCBQUXNNWRX-UHFFFAOYSA-N	1	2	525.631	1.809	50	10		KDCALO
COc1ccc(N2CC[NH+](CC(=O)N3CCNC(=O)[C@H]3CC(=O)Nc3ccc(C(C)=O)cc3)CC2)cc1	ZINC000054313906	554349342	/nfs/dbraw/zinc/34/93/42/554349342.db2.gz	LOAKNOAUIPBTSS-XMMPIXPASA-N	1	2	507.591	1.376	50	10		KDCALO
COc1ccc(N2CC[NH+](CC(=O)N3CCNC(=O)[C@@H]3CC(=O)Nc3ccc(C(C)=O)cc3)CC2)cc1	ZINC000054313907	554349383	/nfs/dbraw/zinc/34/93/83/554349383.db2.gz	LOAKNOAUIPBTSS-DEOSSOPVSA-N	1	2	507.591	1.376	50	10		KDCALO
COc1ccc(N2CC[NH+](CC(=O)N3CCNC(=O)[C@H]3CC(=O)Nc3ccc(NC(C)=O)cc3)CC2)cc1	ZINC000054313909	554349559	/nfs/dbraw/zinc/34/95/59/554349559.db2.gz	IMMFPCZQLGVNRS-XMMPIXPASA-N	1	2	522.606	1.131	50	10		KDCALO
COc1ccc(N2CC[NH+](CC(=O)N3CCNC(=O)[C@@H]3CC(=O)Nc3ccc(NC(C)=O)cc3)CC2)cc1	ZINC000054313911	554349577	/nfs/dbraw/zinc/34/95/77/554349577.db2.gz	IMMFPCZQLGVNRS-DEOSSOPVSA-N	1	2	522.606	1.131	50	10		KDCALO
COc1c(O)c(CN2CC[NH+](C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)c2c(c1O)[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1OC2=O	ZINC000079189421	553667404	/nfs/dbraw/zinc/66/74/04/553667404.db2.gz	OMRCJXOKYUNZAT-IRPRPKMMSA-N	1	2	628.625	1.985	50	10	biogenic	KDCALO
COc1c(O)c(C[NH+]2CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)c2c(c1O)[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1OC2=O	ZINC000079189421	553667402	/nfs/dbraw/zinc/66/74/02/553667402.db2.gz	OMRCJXOKYUNZAT-IRPRPKMMSA-N	1	2	628.625	1.985	50	10	biogenic	KDCALO
COc1c(O)c(C[NH+]2CCN(c3cc(Cl)ccc3C)CC2)c2c(c1O)[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1OC2=O	ZINC000079189762	553667349	/nfs/dbraw/zinc/66/73/49/553667349.db2.gz	MYFHQHLVBUBDLG-HETCPIBUSA-N	1	2	550.992	1.083	50	10	biogenic	KDCALO
COc1c(O)c(C[NH+]2CCN(c3ccc(Cl)c(Cl)c3)CC2)c2c(c1O)[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1OC2=O	ZINC000079190117	553667731	/nfs/dbraw/zinc/66/77/31/553667731.db2.gz	XGFMWAPENHISKM-LMDIQUGSSA-N	1	2	571.410	1.428	50	10	biogenic	KDCALO
COc1ccc(N2CC[NH+]([C@@H](CNC(=O)C(=O)NCCc3ccc(S(N)(=O)=O)cc3)c3ccco3)CC2)cc1	ZINC000097990815	554029127	/nfs/dbraw/zinc/02/91/27/554029127.db2.gz	NKCRMFYBRSYGNM-DEOSSOPVSA-N	1	2	555.657	1.274	50	10		KDCALO
COc1ccc(N2CC[NH+]([C@H](CNC(=O)C(=O)NCCc3ccc(S(N)(=O)=O)cc3)c3ccco3)CC2)cc1	ZINC000097990816	554029138	/nfs/dbraw/zinc/02/91/38/554029138.db2.gz	NKCRMFYBRSYGNM-XMMPIXPASA-N	1	2	555.657	1.274	50	10		KDCALO
COc1ccc(N2C(=O)C(=CNC[C@H]3c4c(cc5c(c4OC)OCO5)CC[N@@H+]3C)C(=O)NC2=S)cc1	ZINC000100754335	554466794	/nfs/dbraw/zinc/46/67/94/554466794.db2.gz	LUZAWFWYHUDGEO-PNDHZVEESA-N	1	2	510.572	1.883	50	10	biogenic	KDCALO
COc1ccc(N2C(=O)C(=CNC[C@H]3c4c(cc5c(c4OC)OCO5)CC[N@H+]3C)C(=O)NC2=S)cc1	ZINC000100754335	554466792	/nfs/dbraw/zinc/46/67/92/554466792.db2.gz	LUZAWFWYHUDGEO-PNDHZVEESA-N	1	2	510.572	1.883	50	10	biogenic	KDCALO
O=C1NC(=O)C(=CNc2ccc3c(c2)CC2(C(=O)NC(=O)NC2=O)[C@H]2C[N@H+](Cc4ccccc4)CCN32)C(=O)N1	ZINC000107942583	571421849	/nfs/dbraw/zinc/42/18/49/571421849.db2.gz	SCXVTBXHDWHGSY-HXUWFJFHSA-N	1	2	543.540	1.833	50	10		KDCALO
O=C1NC(=O)C(=CNc2ccc3c(c2)CC2(C(=O)NC(=O)NC2=O)[C@H]2C[N@@H+](Cc4ccccc4)CCN32)C(=O)N1	ZINC000107942583	571421848	/nfs/dbraw/zinc/42/18/48/571421848.db2.gz	SCXVTBXHDWHGSY-HXUWFJFHSA-N	1	2	543.540	1.833	50	10		KDCALO
COc1c(O)c(C[NH+]2CCN(c3cc(Cl)ccc3C)CC2)c2c(c1O)[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1OC2=O	ZINC000170621996	1066347983	/nfs/dbraw/zinc/34/79/83/1066347983.db2.gz	MYFHQHLVBUBDLG-BBHWFCGFSA-N	1	2	550.992	1.083	50	10		KDCALO
COc1c(O)c(C[NH+]2CCN(c3cc(Cl)ccc3C)CC2)c2c(c1O)[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1OC2=O	ZINC000170621997	1066348258	/nfs/dbraw/zinc/34/82/58/1066348258.db2.gz	MYFHQHLVBUBDLG-XAVDYEFOSA-N	1	2	550.992	1.083	50	10		KDCALO
COc1c(O)c(C[NH+]2CCN(c3cc(Cl)ccc3C)CC2)c2c(c1O)[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1OC2=O	ZINC000170621998	1066348077	/nfs/dbraw/zinc/34/80/77/1066348077.db2.gz	MYFHQHLVBUBDLG-AYVSOXKKSA-N	1	2	550.992	1.083	50	10		KDCALO
COc1c(O)c(C[NH+]2CCN(c3ccc(Cl)c(Cl)c3)CC2)c2c(c1O)[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1OC2=O	ZINC000170622036	1066348430	/nfs/dbraw/zinc/34/84/30/1066348430.db2.gz	XGFMWAPENHISKM-IUNNBOQFSA-N	1	2	571.410	1.428	50	10		KDCALO
COc1c(O)c(C[NH+]2CCN(c3ccc(Cl)c(Cl)c3)CC2)c2c(c1O)[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1OC2=O	ZINC000170622037	1066348804	/nfs/dbraw/zinc/34/88/04/1066348804.db2.gz	XGFMWAPENHISKM-AIFCFFMESA-N	1	2	571.410	1.428	50	10		KDCALO
COc1c(O)c(C[NH+]2CCN(c3ccc(Cl)c(Cl)c3)CC2)c2c(c1O)[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1OC2=O	ZINC000170622038	1066348762	/nfs/dbraw/zinc/34/87/62/1066348762.db2.gz	XGFMWAPENHISKM-DBPUZLCNSA-N	1	2	571.410	1.428	50	10		KDCALO
CC[N@@H+]1CCN2c3ccc(NC=C4C(=O)NC(=O)N(C(C)C)C4=O)cc3CC3(C(=O)N(C)C(=O)N(C)C3=O)[C@H]2C1	ZINC000245326861	572233061	/nfs/dbraw/zinc/23/30/61/572233061.db2.gz	MMPCPWSTMDGFJB-MTGKDYNDSA-N	1	2	551.604	1.413	50	10		KDCALO
CC[N@H+]1CCN2c3ccc(NC=C4C(=O)NC(=O)N(C(C)C)C4=O)cc3CC3(C(=O)NC(=O)NC3=O)[C@H]2C1	ZINC000245328633	572235290	/nfs/dbraw/zinc/23/52/90/572235290.db2.gz	VSGSMMDZIPVATA-MUMAZLPKSA-N	1	2	523.550	1.773	50	10		KDCALO
CC[N@@H+]1CCN2c3ccc(NC=C4C(=O)NC(=O)N(C(C)C)C4=O)cc3CC3(C(=O)NC(=O)NC3=O)[C@H]2C1	ZINC000245328633	572235288	/nfs/dbraw/zinc/23/52/88/572235288.db2.gz	VSGSMMDZIPVATA-MUMAZLPKSA-N	1	2	523.550	1.773	50	10		KDCALO
O=c1c(-c2ccc(O[C@H]3O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)cc2)coc2c(C[NH+]3CCCC3)c([O-])c(C[NH+]3CCCC3)c(O)c12	ZINC000253531258	572298680	/nfs/dbraw/zinc/29/86/80/572298680.db2.gz	XHWRQXJLYSFVAP-IOHUCTESSA-N	1	2	598.649	1.242	50	10		KDCALO
O=c1c(-c2ccc(O[C@@H]3O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)cc2)coc2c(C[NH+]3CCCC3)c([O-])c(C[NH+]3CCCC3)c(O)c12	ZINC000253531259	195474575	/nfs/dbraw/zinc/47/45/75/195474575.db2.gz	XHWRQXJLYSFVAP-UKEBATRDSA-N	1	2	598.649	1.242	50	10		KDCALO
Cc1ccccc1-n1c(=O)c(=Cc2ccc(N3CCCC3)c([N+](=O)[O-])c2)sc1=C(C#N)C(=O)N1CC[NH+](C)CC1	ZINC000254821474	1066414854	/nfs/dbraw/zinc/41/48/54/1066414854.db2.gz	PWVLMPWMTMCYSJ-UHFFFAOYSA-N	1	2	558.664	1.993	50	10		KDCALO