smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
Cn1c(O)c([C@H]2c3ccccc3Oc3c2c(=O)n(C)c(=O)n3C)c(=O)n(C)c1=O	ZINC000000723693	206319652	/nfs/dbraw/zinc/31/96/52/206319652.db2.gz	QGPMVTSLBXJDFU-LLVKDONJSA-N	0	2	398.375	-0.012	50	0		GBAALN
O=c1[nH]c(=S)[nH]c(O)c1C(c1ccncc1)c1c(O)[nH]c(=S)[nH]c1=O	ZINC000002239905	530105989	/nfs/dbraw/zinc/10/59/89/530105989.db2.gz	YXLYHBZVCNHUAC-ZCFIWIBFSA-N	0	2	377.407	-0.188	50	0		GBAALN
Cn1c(O)c([C@@H]2c3ccccc3Oc3c2c(=O)n(C)c(=O)n3C)c(=O)n(C)c1=O	ZINC000003189477	570332155	/nfs/dbraw/zinc/33/21/55/570332155.db2.gz	QGPMVTSLBXJDFU-NSHDSACASA-N	0	2	398.375	-0.012	50	0		GBAALN
Cn1c(O)c([C@@H]2c3ccccc3Oc3c2c(=O)n(C)c(=O)n3C)c(=O)n(C)c1=O	ZINC000004165945	220689036	/nfs/dbraw/zinc/68/90/36/220689036.db2.gz	BAGFUWCHJAATEK-NSHDSACASA-N	0	2	398.375	-0.527	50	0		GBAALN
Cn1c(O)c([C@H]2c3ccccc3Oc3c2c(=O)n(C)c(=O)n3C)c(=O)n(C)c1=O	ZINC000004165947	570969349	/nfs/dbraw/zinc/96/93/49/570969349.db2.gz	BAGFUWCHJAATEK-LLVKDONJSA-N	0	2	398.375	-0.527	50	0		GBAALN
CC1(C)S[C@H]([C@H](NC(=O)[C@H]([NH3+])c2ccc(O)cc2)C(=O)[O-])[NH2+][C@H]1C(=O)[O-]	ZINC000005963857	560203944	/nfs/dbraw/zinc/20/39/44/560203944.db2.gz	LHHKJQFIKHAUIA-MPPDQPJWSA-N	0	2	383.426	-0.144	50	0	in-vitro	GBAALN
CC(=O)Nc1c(O)nc(SCC(=O)Nc2nnc(C(C)C)s2)[nH]c1=O	ZINC000010059023	221097128	/nfs/dbraw/zinc/09/71/28/221097128.db2.gz	FLWCTXWRJARJAK-UHFFFAOYSA-N	0	2	384.443	-0.150	50	0		GBAALN
NS(=O)(=O)c1ccc(NC(=O)C[C@@H]2SC(N3CCOCC3)=NC2=O)cc1	ZINC000012391083	570643880	/nfs/dbraw/zinc/64/38/80/570643880.db2.gz	LCRANXQLTRIQGP-LBPRGKRZSA-N	0	2	398.466	-0.007	50	0		GBAALN
NS(=O)(=O)c1ccc(NC(=O)C[C@H]2SC(N3CCOCC3)=NC2=O)cc1	ZINC000012391084	570643852	/nfs/dbraw/zinc/64/38/52/570643852.db2.gz	LCRANXQLTRIQGP-GFCCVEGCSA-N	0	2	398.466	-0.007	50	0		GBAALN
Cc1cc(=O)n2nc(CC(=O)NCc3ccc(S(N)(=O)=O)cc3)[nH]c2n1	ZINC000013629550	570663366	/nfs/dbraw/zinc/66/33/66/570663366.db2.gz	SXRVATKIWKRGIC-UHFFFAOYSA-N	0	2	376.398	-0.768	50	0		GBAALN
O=c1[nH]c(=S)[nH]c(O)c1C(c1ccncc1)c1c(O)[nH]c(=S)[nH]c1=O	ZINC000013739586	530075853	/nfs/dbraw/zinc/07/58/53/530075853.db2.gz	YXLYHBZVCNHUAC-LURJTMIESA-N	0	2	377.407	-0.188	50	0		GBAALN
CCOC(=O)c1nnn(-c2nonc2N)c1CSc1nnc(C)c(=O)[nH]1	ZINC000017241441	210207319	/nfs/dbraw/zinc/20/73/19/210207319.db2.gz	ZBCUAUIZTIXCDK-UHFFFAOYSA-N	0	2	379.362	-0.099	50	0		GBAALN
COc1cc2[n-]c(O)c(C(=O)NCCN3CC[NH2+]CC3)c(=O)c2cc1OC	ZINC000019999171	210310138	/nfs/dbraw/zinc/31/01/38/210310138.db2.gz	QMGMUOGPVCCFCI-UHFFFAOYSA-N	0	2	376.413	-0.114	50	0		GBAALN
O=C(CCc1n[nH]c(=O)[nH]c1=O)OCC(=O)N1CCN(c2ccccc2)CC1	ZINC000032913708	207419249	/nfs/dbraw/zinc/41/92/49/207419249.db2.gz	FMILSUMDRRZWJR-UHFFFAOYSA-N	0	2	387.396	-0.717	50	0		GBAALN
CN(C)C(=O)C[NH+]1CCN(c2ccc(NS(C)(=O)=O)c(C(=O)[O-])c2)CC1	ZINC000033259943	570868684	/nfs/dbraw/zinc/86/86/84/570868684.db2.gz	KEUGXKQTXUZNBE-UHFFFAOYSA-N	0	2	384.458	-0.034	50	0		GBAALN
COC(=O)c1cc(NS(=O)(=O)c2c(C)[nH]c(=O)[nH]c2=O)cc(C(=O)OC)c1	ZINC000033327159	570981832	/nfs/dbraw/zinc/98/18/32/570981832.db2.gz	CJLMLXXVDAIVGM-UHFFFAOYSA-N	0	2	397.365	-0.254	50	0		GBAALN
CCn1nc(C(=O)[O-])c2c1CC[C@@H]([NH+]1CCN(S(=O)(=O)N(C)C)CC1)C2	ZINC000067967388	207920030	/nfs/dbraw/zinc/92/00/30/207920030.db2.gz	AKXVBFCEFGJWGE-GFCCVEGCSA-N	0	2	385.490	-0.118	50	0		GBAALN
CCn1nc(C(=O)[O-])c2c1CC[C@H]([NH+]1CCN(S(=O)(=O)N(C)C)CC1)C2	ZINC000067967391	205269616	/nfs/dbraw/zinc/26/96/16/205269616.db2.gz	AKXVBFCEFGJWGE-LBPRGKRZSA-N	0	2	385.490	-0.118	50	0		GBAALN
O=C(C[C@H]1C(=O)NCCN1C/C=C/c1ccccc1)NCCc1n[nH]c(=O)[nH]1	ZINC000072134520	211073104	/nfs/dbraw/zinc/07/31/04/211073104.db2.gz	BPHDXDRYBBTHSO-SZTZYQKNSA-N	0	2	384.440	-0.339	50	0		GBAALN
O=C(C[C@@H]1C(=O)NCCN1C/C=C/c1ccccc1)NCCc1n[nH]c(=O)[nH]1	ZINC000072134521	211074187	/nfs/dbraw/zinc/07/41/87/211074187.db2.gz	BPHDXDRYBBTHSO-NFBGWVBBSA-N	0	2	384.440	-0.339	50	0		GBAALN
COc1ccccc1CN1CCNC(=O)[C@@H]1CC(=O)NCCc1n[nH]c(=O)[nH]1	ZINC000072137326	211073799	/nfs/dbraw/zinc/07/37/99/211073799.db2.gz	CZNLWHIBYXRRFE-ZDUSSCGKSA-N	0	2	388.428	-0.844	50	0		GBAALN
COc1ccccc1CN1CCNC(=O)[C@H]1CC(=O)NCCc1n[nH]c(=O)[nH]1	ZINC000072137327	211073737	/nfs/dbraw/zinc/07/37/37/211073737.db2.gz	CZNLWHIBYXRRFE-CYBMUJFWSA-N	0	2	388.428	-0.844	50	0		GBAALN
O=C(C[C@H]1C(=O)NCCN1Cc1ccc(F)cc1)NCCc1n[nH]c(=O)[nH]1	ZINC000072146271	205311864	/nfs/dbraw/zinc/31/18/64/205311864.db2.gz	RFKIJZTYYREFOE-ZDUSSCGKSA-N	0	2	376.392	-0.714	50	0		GBAALN
O=C(C[C@@H]1C(=O)NCCN1Cc1ccc(F)cc1)NCCc1n[nH]c(=O)[nH]1	ZINC000072146272	211076915	/nfs/dbraw/zinc/07/69/15/211076915.db2.gz	RFKIJZTYYREFOE-CYBMUJFWSA-N	0	2	376.392	-0.714	50	0		GBAALN
COc1coc(C(=O)NCC[C@@H]2CN(c3cnn(C)c(=O)c3)CCO2)cc1=O	ZINC000072154346	136166976	/nfs/dbraw/zinc/16/69/76/136166976.db2.gz	OEEFKBVXOYOTSN-CYBMUJFWSA-N	0	2	390.396	-0.233	50	0		GBAALN
COc1coc(C(=O)NCC[C@H]2CN(c3cnn(C)c(=O)c3)CCO2)cc1=O	ZINC000072154347	136167095	/nfs/dbraw/zinc/16/70/95/136167095.db2.gz	OEEFKBVXOYOTSN-ZDUSSCGKSA-N	0	2	390.396	-0.233	50	0		GBAALN
C[NH+]1CCN(C(=O)[C@H]2C[C@H](C(=O)[O-])CN(C(=O)c3ncccc3O)C2)CC1	ZINC000072161558	222215211	/nfs/dbraw/zinc/21/52/11/222215211.db2.gz	GZSNMJNTOZCAIS-STQMWFEESA-N	0	2	376.413	-0.276	50	0		GBAALN
O=c1nc2[nH]cc(S(=O)(=O)NCc3ccnc(-n4cccn4)c3)cc-2c(=O)[nH]1	ZINC000072314040	205324638	/nfs/dbraw/zinc/32/46/38/205324638.db2.gz	PHQQISNVFASENP-UHFFFAOYSA-N	0	2	399.392	-0.329	50	0		GBAALN
NC(=O)c1ccccc1NC(=O)C[C@@H](CN1CC[NH+](CCO)CC1)C(=O)[O-]	ZINC000072403535	205345346	/nfs/dbraw/zinc/34/53/46/205345346.db2.gz	XQGAQSXTKVVXFL-ZDUSSCGKSA-N	0	2	378.429	-0.575	50	0		GBAALN
NC(=O)c1ccccc1NC(=O)C[C@H](CN1CC[NH+](CCO)CC1)C(=O)[O-]	ZINC000072403536	211111679	/nfs/dbraw/zinc/11/16/79/211111679.db2.gz	XQGAQSXTKVVXFL-CYBMUJFWSA-N	0	2	378.429	-0.575	50	0		GBAALN
NC(=O)C1([NH+]2CCCCC2)CCN(S(=O)(=O)c2n[nH]cc2C(=O)[O-])CC1	ZINC000077200441	222276508	/nfs/dbraw/zinc/27/65/08/222276508.db2.gz	GNONFQDQUXXSQQ-UHFFFAOYSA-N	0	2	385.446	-0.398	50	0		GBAALN
CC1(C)S[C@H]([C@@H](NC(=O)[C@H]([NH3+])c2ccc(O)cc2)C(=O)[O-])[NH2+][C@H]1C(=O)[O-]	ZINC000077271558	208037280	/nfs/dbraw/zinc/03/72/80/208037280.db2.gz	LHHKJQFIKHAUIA-HNCHTBHHSA-N	0	2	383.426	-0.144	50	0	in-vitro	GBAALN
COc1cc(C(=O)[O-])ccc1OCC(=O)N1CC[NH2+][C@H]2CS(=O)(=O)C[C@H]21	ZINC000077436885	211135281	/nfs/dbraw/zinc/13/52/81/211135281.db2.gz	KFBNYYFHAHLIFQ-NWDGAFQWSA-N	0	2	384.410	-0.630	50	0		GBAALN
O=C([O-])C[N@H+]1CCN(Cc2ccc3c(c2)OCCO3)[C@H]2CS(=O)(=O)C[C@H]21	ZINC000077471815	222283284	/nfs/dbraw/zinc/28/32/84/222283284.db2.gz	LROILGJSWBERAP-UONOGXRCSA-N	0	2	382.438	-0.174	50	0		GBAALN
O=C([O-])C[N@@H+]1CCN(Cc2ccc3c(c2)OCCO3)[C@H]2CS(=O)(=O)C[C@H]21	ZINC000077471815	222283279	/nfs/dbraw/zinc/28/32/79/222283279.db2.gz	LROILGJSWBERAP-UONOGXRCSA-N	0	2	382.438	-0.174	50	0		GBAALN
CS(=O)(=O)N1CCCn2nc(CNC(=O)CCc3cc(=O)[nH]o3)cc2C1	ZINC000082138285	208082606	/nfs/dbraw/zinc/08/26/06/208082606.db2.gz	OGAUDKLBNSERFM-UHFFFAOYSA-N	0	2	383.430	-0.009	50	0		GBAALN
NS(=O)(=O)c1cc(Br)cnc1NCCCc1n[nH]c(=O)[nH]1	ZINC000089764558	530449542	/nfs/dbraw/zinc/44/95/42/530449542.db2.gz	APPDTAGZFGNTFL-UHFFFAOYSA-N	0	2	377.224	-0.052	50	0		GBAALN
O=C(NCCc1n[nH]c(-c2cccnc2)n1)c1cnc(Cn2cncn2)[nH]c1=O	ZINC000091737004	571028494	/nfs/dbraw/zinc/02/84/94/571028494.db2.gz	DYFWWPGZOBQPKD-UHFFFAOYSA-N	0	2	392.383	-0.025	50	0		GBAALN
O=C(NCCc1nc(-c2cccnc2)n[nH]1)c1cnc(Cn2cncn2)[nH]c1=O	ZINC000091737004	571028493	/nfs/dbraw/zinc/02/84/93/571028493.db2.gz	DYFWWPGZOBQPKD-UHFFFAOYSA-N	0	2	392.383	-0.025	50	0		GBAALN
NC(=O)c1ccc(CN2CC[N@@H+](CCC(=O)[O-])[C@@H]3CS(=O)(=O)C[C@@H]32)cc1	ZINC000091808007	208138666	/nfs/dbraw/zinc/13/86/66/208138666.db2.gz	ZQRXEVDFQFLIPJ-CABCVRRESA-N	0	2	381.454	-0.457	50	0		GBAALN
NC(=O)c1ccc(CN2CC[N@H+](CCC(=O)[O-])[C@@H]3CS(=O)(=O)C[C@@H]32)cc1	ZINC000091808007	208138661	/nfs/dbraw/zinc/13/86/61/208138661.db2.gz	ZQRXEVDFQFLIPJ-CABCVRRESA-N	0	2	381.454	-0.457	50	0		GBAALN
CC(C)(C)NC(=O)CCN1CC[N@@H+](CCC(=O)[O-])[C@@H]2CS(=O)(=O)C[C@@H]21	ZINC000091966535	211212398	/nfs/dbraw/zinc/21/23/98/211212398.db2.gz	PEFRBHYBSBUVBO-QWHCGFSZSA-N	0	2	375.491	-0.451	50	0		GBAALN
CC(C)(C)NC(=O)CCN1CC[N@H+](CCC(=O)[O-])[C@@H]2CS(=O)(=O)C[C@@H]21	ZINC000091966535	211212394	/nfs/dbraw/zinc/21/23/94/211212394.db2.gz	PEFRBHYBSBUVBO-QWHCGFSZSA-N	0	2	375.491	-0.451	50	0		GBAALN
CCOCCNC(=O)c1cccc(S(=O)(=O)N[C@@H](C)c2n[nH]c(=O)[nH]2)c1	ZINC000095379916	211233219	/nfs/dbraw/zinc/23/32/19/211233219.db2.gz	JVPSKYGQNNRPAO-JTQLQIEISA-N	0	2	383.430	-0.096	50	0		GBAALN
CCOCCNC(=O)c1cccc(S(=O)(=O)N[C@H](C)c2n[nH]c(=O)[nH]2)c1	ZINC000095379917	571066470	/nfs/dbraw/zinc/06/64/70/571066470.db2.gz	JVPSKYGQNNRPAO-SNVBAGLBSA-N	0	2	383.430	-0.096	50	0		GBAALN
O=C(Cc1cc(=O)[n-][nH]c1=O)N1CC[C@H]([NH+]2CCOCC2)[C@H](CCCO)C1	ZINC000095388281	208176381	/nfs/dbraw/zinc/17/63/81/208176381.db2.gz	PVRPBGDOAFZKJZ-HIFRSBDPSA-N	0	2	380.445	-0.660	50	0		GBAALN
COCCCN1CC2(CC1=O)CCN(C(=O)Cn1[nH]c(=O)ccc1=O)CC2	ZINC000095391203	208180019	/nfs/dbraw/zinc/18/00/19/208180019.db2.gz	FRLBWEZKXBJBON-UHFFFAOYSA-N	0	2	378.429	-0.174	50	0		GBAALN
COCCN1C[C@@]2(CCCN(C(=O)Cc3cc(=O)[nH][nH]c3=O)C2)CCC1=O	ZINC000095522970	208224009	/nfs/dbraw/zinc/22/40/09/208224009.db2.gz	KSUDAONAASVOGC-SFHVURJKSA-N	0	2	378.429	-0.104	50	0		GBAALN
COCCN1C[C@]2(CCCN(C(=O)Cc3cc(=O)[nH][nH]c3=O)C2)CCC1=O	ZINC000095522971	222348831	/nfs/dbraw/zinc/34/88/31/222348831.db2.gz	KSUDAONAASVOGC-GOSISDBHSA-N	0	2	378.429	-0.104	50	0		GBAALN
C[C@H](NC(=O)Cn1nnnc1CN1CCc2ccccc2C1)c1n[nH]c(=O)[nH]1	ZINC000095525025	211270229	/nfs/dbraw/zinc/27/02/29/211270229.db2.gz	JZVMYENONSQOBG-NSHDSACASA-N	0	2	383.416	-0.480	50	0		GBAALN
C[C@@H](NC(=O)Cn1nnnc1CN1CCc2ccccc2C1)c1n[nH]c(=O)[nH]1	ZINC000095525026	222348906	/nfs/dbraw/zinc/34/89/06/222348906.db2.gz	JZVMYENONSQOBG-LLVKDONJSA-N	0	2	383.416	-0.480	50	0		GBAALN
CC1(C)S[C@@H]([C@H](NC(=O)[C@H]([NH3+])c2ccc(O)cc2)C(=O)[O-])[NH2+][C@H]1C(=O)[O-]	ZINC000095698950	939032157	/nfs/dbraw/zinc/03/21/57/939032157.db2.gz	LHHKJQFIKHAUIA-BLFANLJRSA-N	0	2	383.426	-0.144	50	0		GBAALN
CC1(C)S[C@@H]([C@@H](NC(=O)[C@H]([NH3+])c2ccc(O)cc2)C(=O)[O-])[NH2+][C@H]1C(=O)[O-]	ZINC000095698951	939032169	/nfs/dbraw/zinc/03/21/69/939032169.db2.gz	LHHKJQFIKHAUIA-DCQANWLSSA-N	0	2	383.426	-0.144	50	0		GBAALN
O=C(NCc1n[nH]c(=O)[nH]1)Nc1cccc(OCC(=O)N2CCOCC2)c1	ZINC000096130512	570210828	/nfs/dbraw/zinc/21/08/28/570210828.db2.gz	LITZSXAXRDPQOS-UHFFFAOYSA-N	0	2	376.373	-0.343	50	0		GBAALN
CC(C)(C(=O)[O-])c1c[nH+]c(N2CC[C@H](CO)[C@@H](O)C2)nc1N1CCOCC1	ZINC000096131510	136184171	/nfs/dbraw/zinc/18/41/71/136184171.db2.gz	QEGRWFOBTVQCFK-OCCSQVGLSA-N	0	2	380.445	-0.145	50	0		GBAALN
CC(C)(C(=O)[O-])c1c[nH+]c(N2C[C@@H](CO)[C@H](CO)C2)nc1N1CCOCC1	ZINC000096131790	136184079	/nfs/dbraw/zinc/18/40/79/136184079.db2.gz	IXLBMCUVOHTEDP-STQMWFEESA-N	0	2	380.445	-0.288	50	0		GBAALN
CC(C)(C(=O)[O-])c1c[nH+]c(N2CCC(O)(CO)CC2)nc1N1CCOCC1	ZINC000096142298	136184304	/nfs/dbraw/zinc/18/43/04/136184304.db2.gz	UTFQPRHNHAOUJC-UHFFFAOYSA-N	0	2	380.445	-0.001	50	0		GBAALN
CC(C)(C(=O)[O-])c1c[nH+]c(N2CC[C@H](CO)[C@H](O)C2)nc1N1CCOCC1	ZINC000096154060	136184647	/nfs/dbraw/zinc/18/46/47/136184647.db2.gz	QEGRWFOBTVQCFK-TZMCWYRMSA-N	0	2	380.445	-0.145	50	0		GBAALN
Cc1nc2ncnn2c(C)c1CCC(=O)N1CCc2c([nH]n(CCO)c2=O)C1	ZINC000097823518	211374357	/nfs/dbraw/zinc/37/43/57/211374357.db2.gz	WRZSCLJUJKFMPL-UHFFFAOYSA-N	0	2	385.428	-0.259	50	0		GBAALN
CC(C)CN1CCN(Cc2cc(=O)n3nc[nH]c3n2)[C@H]2CS(=O)(=O)C[C@H]21	ZINC000102723308	570291871	/nfs/dbraw/zinc/29/18/71/570291871.db2.gz	AYAZJZKDNOMZBI-KGLIPLIRSA-N	0	2	380.474	-0.643	50	0		GBAALN
CC(C)C[N@@H+]1CCN(Cc2cc(=O)n3nc[nH]c3n2)[C@H]2CS(=O)(=O)C[C@H]21	ZINC000102723308	570291869	/nfs/dbraw/zinc/29/18/69/570291869.db2.gz	AYAZJZKDNOMZBI-KGLIPLIRSA-N	0	2	380.474	-0.643	50	0		GBAALN
Cc1cc(=O)n2nc(CC(=O)NCc3ccc(S(N)(=O)=O)cc3)[nH]c2n1	ZINC000102729393	570859110	/nfs/dbraw/zinc/85/91/10/570859110.db2.gz	DKTWTXBMIWAFRF-UHFFFAOYSA-N	0	2	376.398	-0.355	50	0		GBAALN
Cc1[nH]ncc1CCCNS(=O)(=O)c1cnc2c(c1)c(=O)[nH]c(=O)n2C	ZINC000289062546	570334049	/nfs/dbraw/zinc/33/40/49/570334049.db2.gz	YWWAFGSTZSLZEU-UHFFFAOYSA-N	0	2	378.414	-0.023	50	0		GBAALN
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