smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
C#CCN(C)C(=O)C[C@@H]1c2nc(NC(=O)c3cccs3)sc2C[C@@H]2[C@](C)(CO)[C@H](O)CC[C@@]12C	ZINC000003841112	552420031	/nfs/dbraw/zinc/42/00/31/552420031.db2.gz	BBBWUDPMJJYFQB-GWKZUWMJSA-N	0	0	501.674	3.354	10	30	biogenic	KGEERN
CC(=O)OCC(=O)[C@@]1(OC(C)=O)CC[C@H]2[C@@H]3C[C@@H](F)C4=CC(=O)C(Br)=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C	ZINC000003917499	561685155	/nfs/dbraw/zinc/68/51/55/561685155.db2.gz	YCISZOVUHXIOFY-HKXOFBAYSA-N	0	0	559.400	3.462	10	30	in-man	KGEERN
CCCCOC(=O)CNC(=O)OCCCCC#CC#CCCCCOC(=O)NCC(=O)OCCCC	ZINC000005812376	561698559	/nfs/dbraw/zinc/69/85/59/561698559.db2.gz	UAAJKZAEABTTGV-UHFFFAOYSA-N	0	0	508.612	3.473	10	30		KGEERN
CCOC(=O)[C@@H]1C(c2c(F)cccc2Cl)[C@H](C(=O)OCC)[C@](O)(C(F)(F)F)N[C@]1(O)C(F)(F)F	ZINC000008648224	553106832	/nfs/dbraw/zinc/10/68/32/553106832.db2.gz	LMLVYQJCAXSBRY-KYQOMENCSA-N	0	0	525.801	3.026	10	30		KGEERN
CCOC(=O)[C@@H]1C(c2c(F)cccc2Cl)[C@H](C(=O)OCC)[C@@](O)(C(F)(F)F)N[C@@]1(O)C(F)(F)F	ZINC000008648225	553106847	/nfs/dbraw/zinc/10/68/47/553106847.db2.gz	LMLVYQJCAXSBRY-FPISHFTHSA-N	0	0	525.801	3.026	10	30		KGEERN
C=C1C(=O)O[C@H]2[C@H]1CC[C@@](C)(O)[C@]13C=C[C@](C)([C@H]21)[C@]1(C3)C(=O)O[C@@H]2[C@H]3C(C)=CC[C@H]3[C@](C)(O)C[C@H](OC(C)=O)[C@H]21	ZINC000008684228	553113350	/nfs/dbraw/zinc/11/33/50/553113350.db2.gz	SZQWAXGDCUONOB-QKARTHDOSA-N	0	0	552.664	3.408	10	30		KGEERN
CC[C@H](C)[C@H]1C(=O)O[C@H]2c3cc(C)cc(O)c3C3=C(C(=O)c4c(O[C@H]5C[C@@H](O)[C@@H](O)[C@H](C)O5)cccc4C3=O)N21	ZINC000009308123	561709001	/nfs/dbraw/zinc/70/90/01/561709001.db2.gz	BSBSCJRAEMDCHC-FTERDKBNSA-N	0	0	549.576	3.012	10	30	in-vitro	KGEERN
CC[C@H](C)[C@H]1C(=O)O[C@@H]2c3cc(C)cc(O)c3C3=C(C(=O)c4c(O[C@H]5C[C@@H](O)[C@@H](O)[C@H](C)O5)cccc4C3=O)N21	ZINC000009308126	560211154	/nfs/dbraw/zinc/21/11/54/560211154.db2.gz	BSBSCJRAEMDCHC-CWFDHOKRSA-N	0	0	549.576	3.012	10	30	in-vitro	KGEERN
CCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1cc(Br)c(O)c(OC)c1	ZINC000020609365	553678345	/nfs/dbraw/zinc/67/83/45/553678345.db2.gz	YBMWRHSFQAMSQZ-MENVHETRSA-N	0	0	508.365	3.339	10	30		KGEERN
Cc1ccc(S(=O)(=O)O[C@@H]2CN(C(=O)OC(C)(C)C)[C@@H]3CO[C@H](c4ccccc4)O[C@H]3[C@@H]2O)cc1	ZINC000022050846	553723621	/nfs/dbraw/zinc/72/36/21/553723621.db2.gz	CXRUUTCENMQYHA-JLMDMGSGSA-N	0	0	505.589	3.163	10	30	in-vitro	KGEERN
Cc1ccc(S(=O)(=O)O[C@@H]2CN(C(=O)OC(C)(C)C)[C@H]3CO[C@H](c4ccccc4)O[C@H]3[C@@H]2O)cc1	ZINC000022050850	553723547	/nfs/dbraw/zinc/72/35/47/553723547.db2.gz	CXRUUTCENMQYHA-BUPNWXMQSA-N	0	0	505.589	3.163	10	30	in-vitro	KGEERN
CC(=O)N(c1ccc(I)cc1)C1=C(N2CCOCC2)C(=O)c2ccccc2C1=O	ZINC000027534067	553832657	/nfs/dbraw/zinc/83/26/57/553832657.db2.gz	XXKQBNSRVXOBIU-UHFFFAOYSA-N	0	0	502.308	3.267	10	30		KGEERN
COc1cc(-c2cc3c(c(=O)o2)C[C@@]2(O)[C@@](C)(CC[C@@]4(O)C(C)(C)C=CC(=O)[C@@]42C)O3)cc(OC)c1OC	ZINC000028760615	561957934	/nfs/dbraw/zinc/95/79/34/561957934.db2.gz	PBXNNDFKPQPJBB-VJLHXPKFSA-N	0	0	526.582	3.454	10	30	in-vivo	KGEERN
C#CCOc1ccc(/C=c2\sc3n(c2=O)[C@H](c2ccccc2OCC)C(C(=O)OCC)=C(C)N=3)cc1	ZINC000033705710	553969253	/nfs/dbraw/zinc/96/92/53/553969253.db2.gz	SLBUQXXGWBEPLO-IVNHJSRESA-N	0	0	502.592	3.209	10	30		KGEERN
C#CCOc1ccc(/C=c2\sc3n(c2=O)[C@@H](c2ccccc2OCC)C(C(=O)OCC)=C(C)N=3)cc1	ZINC000033705712	553969272	/nfs/dbraw/zinc/96/92/72/553969272.db2.gz	SLBUQXXGWBEPLO-PBMMVTTKSA-N	0	0	502.592	3.209	10	30		KGEERN
COCCN1CCC(C(=O)NO)(S(=O)(=O)c2ccc(Oc3ccc(OC(F)(F)F)cc3)cc2)CC1	ZINC000034016163	553980309	/nfs/dbraw/zinc/98/03/09/553980309.db2.gz	NXUHVWMBPOFLMA-UHFFFAOYSA-N	0	0	518.510	3.138	10	30	in-vitro	KGEERN
Cc1ccc(S(=O)(=O)OCCOCCOCCOCCOCCOCCOCc2ccccc2)cc1	ZINC000034317403	553981158	/nfs/dbraw/zinc/98/11/58/553981158.db2.gz	ISGUVDRQXACIEJ-UHFFFAOYSA-N	0	0	526.648	3.000	10	30		KGEERN
C=CCN1C2=C(C(=O)N([C@H](C(=O)NC[C@@H]3CCCO3)C(C)C)C2)[C@H](c2ccccc2C(F)(F)F)NC1=O	ZINC000035971616	554114136	/nfs/dbraw/zinc/11/41/36/554114136.db2.gz	OLWNRDPWJVCELR-SSKFGXFMSA-N	0	0	520.552	3.374	10	30		KGEERN
C=CCN1C2=C(C(=O)N([C@@H](C(=O)NC[C@@H]3CCCO3)C(C)C)C2)[C@H](c2ccccc2C(F)(F)F)NC1=O	ZINC000035971620	554114061	/nfs/dbraw/zinc/11/40/61/554114061.db2.gz	OLWNRDPWJVCELR-WQTXXOFMSA-N	0	0	520.552	3.374	10	30		KGEERN
C=CCN1C2=C(C(=O)N([C@H](C(=O)NC[C@H]3CCCO3)C(C)C)C2)[C@H](c2ccccc2C(F)(F)F)NC1=O	ZINC000035971623	554114156	/nfs/dbraw/zinc/11/41/56/554114156.db2.gz	OLWNRDPWJVCELR-XGRCMKMKSA-N	0	0	520.552	3.374	10	30		KGEERN
C=CCN1C2=C(C(=O)N([C@@H](C(=O)NC[C@H]3CCCO3)C(C)C)C2)[C@H](c2ccccc2C(F)(F)F)NC1=O	ZINC000035971627	554114085	/nfs/dbraw/zinc/11/40/85/554114085.db2.gz	OLWNRDPWJVCELR-URZJWIJPSA-N	0	0	520.552	3.374	10	30		KGEERN
CO[C@H]1C2=CC(=O)C=C(NC(=O)/C(C)=C/C=C\[C@H](C)[C@@H](OC(N)=O)/C(C)=C/[C@H](C)[C@@H](OC)[C@@H](OC)C[C@@H]1C)C2=O	ZINC000038994557	554278215	/nfs/dbraw/zinc/27/82/15/554278215.db2.gz	PLTGBUPHJAKFMA-BMJWZTMLSA-N	0	0	558.672	3.334	10	30	in-vitro	KGEERN
COc1cc(-c2cc3c(c(=O)o2)C[C@@]2(O)[C@@](C)(CC[C@@]4(O)C(C)(C)C=CC(=O)[C@@]42C)O3)cc2c1OCO2	ZINC000040402936	562074702	/nfs/dbraw/zinc/07/47/02/562074702.db2.gz	LCJHAHVVYAVVPA-JUDWXZBOSA-N	0	0	510.539	3.165	10	30		KGEERN
Cc1ccc(S(=O)(=O)O[C@H]2CN(C(=O)OC(C)(C)C)[C@@H]3CO[C@H](c4ccccc4)O[C@H]3[C@@H]2O)cc1	ZINC000044962938	554310759	/nfs/dbraw/zinc/31/07/59/554310759.db2.gz	CXRUUTCENMQYHA-KCSJKLDESA-N	0	0	505.589	3.163	10	30	in-vitro	KGEERN
Cc1ccc(S(=O)(=O)O[C@H]2CN(C(=O)OC(C)(C)C)[C@H]3CO[C@H](c4ccccc4)O[C@H]3[C@@H]2O)cc1	ZINC000044962940	554310794	/nfs/dbraw/zinc/31/07/94/554310794.db2.gz	CXRUUTCENMQYHA-JFCAZQBUSA-N	0	0	505.589	3.163	10	30	in-vitro	KGEERN
C=CCOC(=O)C[C@H](O)C[C@H](O)/C=C/c1c(-c2ccc(F)cc2)nc(N(C)S(C)(=O)=O)nc1C(C)C	ZINC000065748709	554527536	/nfs/dbraw/zinc/52/75/36/554527536.db2.gz	VVWIFBRZEQPZRM-XICOBVEKSA-N	0	0	521.611	3.046	10	30	in-vitro	KGEERN
C=C1[C@@]23O[C@]45C(=O)O[C@@](C)(C(=C)[C@]4(C(=O)O[C@@H]5C)[C@@]2(C)[C@@H](OC(=O)/C(C)=C/C)C[C@@]12CCC(=O)OC2(C)C)[C@H]3OC(C)=O	ZINC000067913681	554537790	/nfs/dbraw/zinc/53/77/90/554537790.db2.gz	MNLWZCYHJPEFDE-XNOLIRHGSA-N	0	0	598.645	3.189	10	30	biogenic	KGEERN
CC[C@H](C)[C@H](NC(=O)CC(C)(C)C)C(=O)N1Cc2cc(OCC(=O)NO)ccc2C[C@H]1C(=O)Nc1ccc(OC)cc1	ZINC000072117104	562723334	/nfs/dbraw/zinc/72/33/34/562723334.db2.gz	DMFYWVSGUMHBCM-TVIOGVOPSA-N	0	0	582.698	3.439	10	30		KGEERN
CCC(=O)OCC(=O)[C@@]1(O)[C@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(Br)[C@@H](O)C[C@@]21C	ZINC000077284958	553657853	/nfs/dbraw/zinc/65/78/53/553657853.db2.gz	QYFNDGVWJDOQTC-OCUNRLNVSA-N	0	0	509.437	3.282	10	30	in-vitro	KGEERN
O=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21)NCCCCCC(=O)NCCOCCOCCOc1cc(C2(C(F)(F)F)N=N2)ccc1C(=O)ON1C(=O)CCC1=O	ZINC000094303184	553695797	/nfs/dbraw/zinc/69/57/97/553695797.db2.gz	JHDHDFYLAOINHU-NLVXVLGSSA-N	0	0	813.853	3.019	10	30	in-vitro	KGEERN
CCOC(=O)[C@H]1C(c2c(F)cccc2Cl)[C@H](C(=O)OCC)[C@](O)(C(F)(F)F)N[C@]1(O)C(F)(F)F	ZINC000095719280	553709843	/nfs/dbraw/zinc/70/98/43/553709843.db2.gz	LMLVYQJCAXSBRY-HJUPKNEGSA-N	0	0	525.801	3.026	10	30		KGEERN
CCOC(=O)[C@@H]1C(c2c(F)cccc2Cl)[C@@H](C(=O)OCC)[C@](O)(C(F)(F)F)N[C@]1(O)C(F)(F)F	ZINC000095719281	553709797	/nfs/dbraw/zinc/70/97/97/553709797.db2.gz	LMLVYQJCAXSBRY-NKPGLDSYSA-N	0	0	525.801	3.026	10	30		KGEERN
CCCCCCCCC(=O)Nc1ccccc1O[C@@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1NC(C)=O	ZINC000100057563	554197085	/nfs/dbraw/zinc/19/70/85/554197085.db2.gz	PQSQSLKRIXVBOS-SRUILXRCSA-N	0	0	578.659	3.411	10	30		KGEERN
N#Cc1c(NC(=O)Cn2cc(F)c(=O)n(CC(=O)Nc3sc4c(c3C#N)CCCC4)c2=O)sc2c1CCCC2	ZINC000103534326	555434466	/nfs/dbraw/zinc/43/44/66/555434466.db2.gz	WUTLRAKCIDHGCW-UHFFFAOYSA-N	0	0	566.640	3.050	10	30		KGEERN
CC(=O)c1cc2c(cc1NC(=O)CSc1nnc3n(N=Cc4c(F)cccc4Cl)cnn13)OCO2	ZINC000103549557	555442691	/nfs/dbraw/zinc/44/26/91/555442691.db2.gz	FZOFVBADWPBVTL-HCBMXOAHSA-N	0	0	515.914	3.263	10	30		KGEERN
COc1cc(/C=c2/c(=O)oc3n2-c2oc(N)nc2[C@@H](c2ccc(OC(C)C)c(OC)c2)C=3C#N)ccc1OC(C)C	ZINC000105219676	571392014	/nfs/dbraw/zinc/39/20/14/571392014.db2.gz	LCWXEDJCNLQISN-FLYZOPQXSA-N	0	0	558.591	3.241	10	30		KGEERN
COc1cc(/C=c2/c(=O)oc3n2-c2oc(N)nc2[C@H](c2ccc(OC(C)C)c(OC)c2)C=3C#N)ccc1OC(C)C	ZINC000105219679	571391943	/nfs/dbraw/zinc/39/19/43/571391943.db2.gz	LCWXEDJCNLQISN-LKNVVFIPSA-N	0	0	558.591	3.241	10	30		KGEERN
COc1ccc(Br)cc1/C=c1\c(=O)oc2n1-c1oc(N)nc1[C@@H](c1cc(Br)ccc1OC)C=2C#N	ZINC000105220124	571392025	/nfs/dbraw/zinc/39/20/25/571392025.db2.gz	WFGSBKUTUUXXTH-NXNKFBBFSA-N	0	0	600.223	3.191	10	30		KGEERN
COc1ccc(Br)cc1/C=c1\c(=O)oc2n1-c1oc(N)nc1[C@H](c1cc(Br)ccc1OC)C=2C#N	ZINC000105220128	571392037	/nfs/dbraw/zinc/39/20/37/571392037.db2.gz	WFGSBKUTUUXXTH-DDBXPCSUSA-N	0	0	600.223	3.191	10	30		KGEERN
N#CC1=c2oc(=O)/c(=C\c3cc(Br)ccc3F)n2-c2oc(N)nc2[C@H]1c1cc(Br)ccc1F	ZINC000105220161	571391949	/nfs/dbraw/zinc/39/19/49/571391949.db2.gz	MUUNHOKOOKBQEK-ZSUDGLGESA-N	0	0	576.151	3.452	10	30		KGEERN
N#CC1=c2oc(=O)/c(=C\c3cc(Br)ccc3F)n2-c2oc(N)nc2[C@@H]1c1cc(Br)ccc1F	ZINC000105220165	571391939	/nfs/dbraw/zinc/39/19/39/571391939.db2.gz	MUUNHOKOOKBQEK-UMNNMYMZSA-N	0	0	576.151	3.452	10	30		KGEERN
Cn1c2nc(N=NC=C(Br)Cc3ccccc3)n(C[C@H](O)COc3ccc(Cl)cc3)c2c(=O)[nH]c1=O	ZINC000105789140	571408529	/nfs/dbraw/zinc/40/85/29/571408529.db2.gz	XNZBAOIJQVVIII-JYBKGFNYSA-N	0	0	573.835	3.350	10	30		KGEERN
CCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1cc2c(cc1Br)OCO2	ZINC000137727270	571450401	/nfs/dbraw/zinc/45/04/01/571450401.db2.gz	FKMZTZBEAILYSW-FJVYXFCJSA-N	0	0	506.349	3.354	10	30		KGEERN
C[N+](C)(CCO)CCCN(CCCS(=O)(=O)[O-])S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F	ZINC000150345134	717153894	/nfs/dbraw/zinc/15/38/94/717153894.db2.gz	WYFODDRZFDBDDF-UHFFFAOYSA-O	0	0	651.484	3.051	10	30		KGEERN
O=C1c2cccc3cc([N+](=O)[O-])cc(c32)C(=O)N1OS(=O)(=O)c1ccc(I)cc1	ZINC000226855310	572144027	/nfs/dbraw/zinc/14/40/27/572144027.db2.gz	QBGMXYSRBJBBJH-UHFFFAOYSA-N	0	0	524.248	3.269	10	30		KGEERN
O=C1c2cccc3cc([N+](=O)[O-])cc(c32)C(=O)N1CCOS(=O)(=O)c1ccc(I)cc1	ZINC000226855321	572144162	/nfs/dbraw/zinc/14/41/62/572144162.db2.gz	JPHGHSZZDHKXHB-UHFFFAOYSA-N	0	0	552.302	3.354	10	30		KGEERN
O=C1c2cccc3cccc(c32)C(=O)N1CCOS(=O)(=O)c1ccc(I)cc1	ZINC000226855333	572144097	/nfs/dbraw/zinc/14/40/97/572144097.db2.gz	XEFILAIXELSRFE-UHFFFAOYSA-N	0	0	507.305	3.446	10	30		KGEERN
C#CCCCNC(=O)[C@H](Cc1ccc(OS(=O)(=O)C=C)cc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C	ZINC000252498850	572261861	/nfs/dbraw/zinc/26/18/61/572261861.db2.gz	RNMDSOKRNOMQFX-UIOOFZCWSA-N	0	0	583.707	3.232	10	30	in-vitro	KGEERN
CN1CCN(c2nc(N=NCc3cc(I)ccc3O)nc(Nc3ccc([N+](=O)[O-])cc3)n2)CC1	ZINC000253684871	562882850	/nfs/dbraw/zinc/88/28/50/562882850.db2.gz	RPBJMJLBJAAJOW-UHFFFAOYSA-N	0	0	575.371	3.031	10	30		KGEERN
CC(=O)OC(C)(C)/C=C/C(=O)[C@](C)(O)[C@@H]1[C@H](O)C[C@]2(C)[C@@H]3CC=C4[C@H](C[C@H](O)C(=O)C4(C)C)[C@@]3(C)C(=O)C[C@]12C	ZINC000254119806	571856027	/nfs/dbraw/zinc/85/60/27/571856027.db2.gz	IXQKXEUSCPEQRD-AXNVIOSFSA-N	0	0	558.712	3.499	10	30	endogenous,in-man	KGEERN
CC(=O)OC(C)(C)/C=C/C(=O)[C@](C)(O)[C@@H]1[C@H](O)C[C@]2(C)[C@@H]3CC=C4[C@H](C[C@H](O)C(=O)C4(C)C)[C@@]3(C)C(=O)C[C@@]12C	ZINC000254119809	574421848	/nfs/dbraw/zinc/42/18/48/574421848.db2.gz	IXQKXEUSCPEQRD-AYXDCDPKSA-N	0	0	558.712	3.499	10	30	endogenous,in-man	KGEERN
COC(=O)[C@H](C)CC(=O)C[C@@H](C)[C@H]1CC(=O)[C@@]2(C)C3=C(C(=O)[C@@H](O)[C@]12C)[C@@]1(C)CC[C@H](O)C(C)(C)[C@@H]1CC3=O	ZINC000255197521	572303948	/nfs/dbraw/zinc/30/39/48/572303948.db2.gz	AZCYOYBNOUOOJJ-ICOUBGQFSA-N	0	0	544.685	3.399	10	30		KGEERN
COC(=O)[C@H](C)CC(=O)C[C@H](C)[C@H]1CC(=O)[C@@]2(C)C3=C(C(=O)[C@@H](O)[C@]12C)[C@@]1(C)CC[C@H](O)C(C)(C)[C@H]1CC3=O	ZINC000255197522	572303932	/nfs/dbraw/zinc/30/39/32/572303932.db2.gz	AZCYOYBNOUOOJJ-XCGUVLABSA-N	0	0	544.685	3.399	10	30		KGEERN
N#Cc1ccc(COC[C@@H]2O[C@H](n3c(NCc4ccc(Cl)c(Cl)c4)nc4c3ncnc4N)[C@@H](O)[C@H]2O)cc1	ZINC000299817041	572138448	/nfs/dbraw/zinc/13/84/48/572138448.db2.gz	ZXGGCBQORXDVTE-FVLCUVFVSA-N	0	0	556.410	3.035	10	30		KGEERN
COC(=O)[C@H](C)CC(=O)C[C@H](C)[C@H]1CC(=O)[C@@]2(C)C3=C(C(=O)[C@@H](O)[C@]12C)[C@@]1(C)CC[C@H](O)C(C)(C)[C@@H]1CC3=O	ZINC000299817407	572139184	/nfs/dbraw/zinc/13/91/84/572139184.db2.gz	AZCYOYBNOUOOJJ-AQISGEINSA-N	0	0	544.685	3.399	10	30		KGEERN
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