smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
Cc1ccc2c(c1)OC(C)(C)C[C@@H]2NC(=O)[C@H]1CCC[N@@H+](C)C1	ZINC000216918435	292335818	/nfs/dbraw/zinc/33/58/18/292335818.db2.gz	VBVAZWQXZUSKGA-HOCLYGCPSA-N	1	0	316.445	3.055	40	70		DGIBRO
COc1ccc([C@@H](CC(C)C)NC(=O)[C@H]2CCC[N@H+](C)C2)cc1	ZINC000216915299	432651929	/nfs/dbraw/zinc/65/19/29/432651929.db2.gz	YBHKADYFCXOVGR-FUHWJXTLSA-N	1	0	318.461	3.240	40	70		DGIBRO
Cc1cccc(CSCCCNC(=O)[C@@H]2CCC[N@@H+](C)C2)c1	ZINC000216916709	432652924	/nfs/dbraw/zinc/65/29/24/432652924.db2.gz	IPSFXZVVMZSWAS-QGZVFWFLSA-N	1	0	320.502	3.076	40	70		DGIBRO
C[NH+]1CCC(CC(=O)N[C@H]2CC(C)(C)Oc3ccccc32)CC1	ZINC000216900823	277025895	/nfs/dbraw/zinc/02/58/95/277025895.db2.gz	VYKPWWVHDAILSI-INIZCTEOSA-N	1	0	316.445	3.137	40	70		DGIBRO
Cc1ccc(CSCCCNC(=O)C2CC[NH+](C)CC2)cc1	ZINC000216923710	432653152	/nfs/dbraw/zinc/65/31/52/432653152.db2.gz	IXJNHRLPCARXEO-UHFFFAOYSA-N	1	0	320.502	3.076	40	70		DGIBRO
C[C@H](CNC(=O)[C@H]1CCC[N@H+](C)C1)Cc1cccc2ccccc21	ZINC000216917441	432653242	/nfs/dbraw/zinc/65/32/42/432653242.db2.gz	MBZUSGALRWJQQZ-LPHOPBHVSA-N	1	0	324.468	3.476	40	70		DGIBRO
Cc1ccc(SCCC(=O)NCCC2CC[NH+](C)CC2)cc1	ZINC000216930831	201504912	/nfs/dbraw/zinc/50/49/12/201504912.db2.gz	MSJNPIREFYNQMD-UHFFFAOYSA-N	1	0	320.502	3.325	40	70		DGIBRO
C[NH+]1CCC(CC(=O)NCCCc2ccc(Cl)cc2)CC1	ZINC000216898770	432652397	/nfs/dbraw/zinc/65/23/97/432652397.db2.gz	JIXCAPDDHOGSNC-UHFFFAOYSA-N	1	0	308.853	3.121	40	70		DGIBRO
Cc1ccc(OCCCC(=O)NCCC2CC[NH+](C)CC2)cc1	ZINC000216946600	432652522	/nfs/dbraw/zinc/65/25/22/432652522.db2.gz	UBKPGKLJWOGEBV-UHFFFAOYSA-N	1	0	318.461	3.002	40	70		DGIBRO
Cc1cccc(CSCCNC(=O)CC2CC[NH+](C)CC2)c1	ZINC000216893640	432653256	/nfs/dbraw/zinc/65/32/56/432653256.db2.gz	ROWJZUVKLWQEAT-UHFFFAOYSA-N	1	0	320.502	3.076	40	70		DGIBRO
Cc1ccc2c(c1)[C@H](NC(=O)[C@H]1CCC[N@@H+](C)C1)CC(C)(C)O2	ZINC000216918343	292365520	/nfs/dbraw/zinc/36/55/20/292365520.db2.gz	VHHKZSUKNVZFCU-GOEBONIOSA-N	1	0	316.445	3.055	40	70		DGIBRO
C[C@H](CNC(=O)[C@@H]1CCC[N@H+](C)C1)Cc1cccc2ccccc21	ZINC000216917389	432653202	/nfs/dbraw/zinc/65/32/02/432653202.db2.gz	MBZUSGALRWJQQZ-QFBILLFUSA-N	1	0	324.468	3.476	40	70		DGIBRO
CC[C@H](CNC(=O)CC1CC[NH+](C)CC1)Cc1ccccc1	ZINC000216903894	432653385	/nfs/dbraw/zinc/65/33/85/432653385.db2.gz	SKHWPXZDJWWMBQ-INIZCTEOSA-N	1	0	302.462	3.103	40	70		DGIBRO
Cc1ccc2c(c1)OC(C)(C)C[C@H]2NC(=O)[C@@H]1CCC[N@@H+](C)C1	ZINC000216918408	292336545	/nfs/dbraw/zinc/33/65/45/292336545.db2.gz	VBVAZWQXZUSKGA-GDBMZVCRSA-N	1	0	316.445	3.055	40	70		DGIBRO
Cc1ccc(SCCCNC(=O)CC2CC[NH+](C)CC2)cc1	ZINC000216903079	432652553	/nfs/dbraw/zinc/65/25/53/432652553.db2.gz	SNQLBPQEUARTGG-UHFFFAOYSA-N	1	0	320.502	3.325	40	70		DGIBRO
C[NH+]1CCC(CC(=O)NCCCc2ccccc2Cl)CC1	ZINC000216898718	432653308	/nfs/dbraw/zinc/65/33/08/432653308.db2.gz	AMJLZZFNSONGBR-UHFFFAOYSA-N	1	0	308.853	3.121	40	70		DGIBRO
C[NH+]1CCC(NC(=O)c2ccccc2OCc2ccccc2)CC1	ZINC000217013498	432653422	/nfs/dbraw/zinc/65/34/22/432653422.db2.gz	ARVKVBFXSIFLKY-UHFFFAOYSA-N	1	0	324.424	3.090	40	70		DGIBRO
C[C@H](CC(C)(C)c1ccccc1)NC(=O)[C@H]1CCC[N@H+](C)C1	ZINC000216917865	432652645	/nfs/dbraw/zinc/65/26/45/432652645.db2.gz	GVQYIVHOEXLIRK-CVEARBPZSA-N	1	0	302.462	3.201	40	70		DGIBRO
CCSc1ccccc1C(=O)NCCC1CC[NH+](C)CC1	ZINC000217036672	432653005	/nfs/dbraw/zinc/65/30/05/432653005.db2.gz	YAUNOLHCGFQGAU-UHFFFAOYSA-N	1	0	306.475	3.260	40	70		DGIBRO
Cc1cccc(CSCCCNC(=O)[C@H]2CCC[N@@H+](C)C2)c1	ZINC000216916734	432652168	/nfs/dbraw/zinc/65/21/68/432652168.db2.gz	IPSFXZVVMZSWAS-KRWDZBQOSA-N	1	0	320.502	3.076	40	70		DGIBRO
CCc1ccc(CCC(=O)NCCC2CC[NH+](C)CC2)cc1	ZINC000217031352	432652180	/nfs/dbraw/zinc/65/21/80/432652180.db2.gz	JMIITUWLWSFUEY-UHFFFAOYSA-N	1	0	302.462	3.030	40	70		DGIBRO
CC[C@@H](CNC(=O)CC1CC[NH+](C)CC1)Cc1ccccc1	ZINC000216903858	432652815	/nfs/dbraw/zinc/65/28/15/432652815.db2.gz	SKHWPXZDJWWMBQ-MRXNPFEDSA-N	1	0	302.462	3.103	40	70		DGIBRO
C[NH+]1CCC(CCNC(=O)CCSCc2ccccc2)CC1	ZINC000217013836	432653579	/nfs/dbraw/zinc/65/35/79/432653579.db2.gz	SMVPESVKALXOEE-UHFFFAOYSA-N	1	0	320.502	3.158	40	70		DGIBRO
C[C@H](CC(C)(C)c1ccccc1)NC(=O)[C@@H]1CCC[N@H+](C)C1	ZINC000216917813	298326597	/nfs/dbraw/zinc/32/65/97/298326597.db2.gz	GVQYIVHOEXLIRK-HZPDHXFCSA-N	1	0	302.462	3.201	40	70		DGIBRO
Cc1ccc2c(c1)[C@@H](NC(=O)C1CC[NH+](C)CC1)CC(C)(C)O2	ZINC000216924389	281083903	/nfs/dbraw/zinc/08/39/03/281083903.db2.gz	XAGHBHCOEILLCN-INIZCTEOSA-N	1	0	316.445	3.055	40	70		DGIBRO
C[NH+]1CCC(CCNC(=O)/C=C/c2ccccc2Cl)CC1	ZINC000216926510	432652027	/nfs/dbraw/zinc/65/20/27/432652027.db2.gz	BKPQSINQMYDJPZ-VOTSOKGWSA-N	1	0	306.837	3.201	40	70		DGIBRO
Cc1ccc2c(c1)[C@H](NC(=O)C1CC[NH+](C)CC1)CC(C)(C)O2	ZINC000216924416	292358407	/nfs/dbraw/zinc/35/84/07/292358407.db2.gz	XAGHBHCOEILLCN-MRXNPFEDSA-N	1	0	316.445	3.055	40	70		DGIBRO
Cc1cccc(CSCCCNC(=O)C2CC[NH+](C)CC2)c1	ZINC000216923676	201502789	/nfs/dbraw/zinc/50/27/89/201502789.db2.gz	SPEMWZOCRRNVII-UHFFFAOYSA-N	1	0	320.502	3.076	40	70		DGIBRO
C[NH+]1CCC(CC(=O)NCc2ccc(Cl)cc2Cl)CC1	ZINC000216893023	432653298	/nfs/dbraw/zinc/65/32/98/432653298.db2.gz	OITHVARQRDCQEO-UHFFFAOYSA-N	1	0	315.244	3.342	40	70		DGIBRO
Cc1ccc(CSCC(=O)NCCC2CC[NH+](C)CC2)cc1	ZINC000216928484	432653499	/nfs/dbraw/zinc/65/34/99/432653499.db2.gz	KAXSRSDJCVSGKX-UHFFFAOYSA-N	1	0	320.502	3.076	40	70		DGIBRO
Cc1ccc2c(c1)[C@H](NC(=O)[C@@H]1CCC[N@@H+](C)C1)CC(C)(C)O2	ZINC000216918290	432652085	/nfs/dbraw/zinc/65/20/85/432652085.db2.gz	VHHKZSUKNVZFCU-GDBMZVCRSA-N	1	0	316.445	3.055	40	70		DGIBRO
Cc1ccc(S[C@H](C)C(=O)NCCC2CC[NH+](C)CC2)cc1	ZINC000216930618	201506163	/nfs/dbraw/zinc/50/61/63/201506163.db2.gz	GPDAUXIMAYIDSR-OAHLLOKOSA-N	1	0	320.502	3.324	40	70		DGIBRO
CC[C@H](Oc1ccc(C)cc1)C(=O)NCCC1CC[NH+](C)CC1	ZINC000217034579	432653389	/nfs/dbraw/zinc/65/33/89/432653389.db2.gz	RYSLHDAFHDMMHM-SFHVURJKSA-N	1	0	318.461	3.001	40	70		DGIBRO
Cc1ccccc1CSCC(=O)NCCC1CC[NH+](C)CC1	ZINC000216928355	432652306	/nfs/dbraw/zinc/65/23/06/432652306.db2.gz	LELLHUYTFGKHEX-UHFFFAOYSA-N	1	0	320.502	3.076	40	70		DGIBRO
Cc1ccc(CSCCNC(=O)CC2CC[NH+](C)CC2)cc1	ZINC000216892850	201501291	/nfs/dbraw/zinc/50/12/91/201501291.db2.gz	IOYIYGKDZLZQEX-UHFFFAOYSA-N	1	0	320.502	3.076	40	70		DGIBRO
C[C@@H](CNC(=O)[C@H]1CCC[N@H+](C)C1)Cc1cccc2ccccc21	ZINC000216917417	432653141	/nfs/dbraw/zinc/65/31/41/432653141.db2.gz	MBZUSGALRWJQQZ-APWZRJJASA-N	1	0	324.468	3.476	40	70		DGIBRO
C[C@@H](CC(C)(C)c1ccccc1)NC(=O)[C@@H]1CCC[N@H+](C)C1	ZINC000216917790	432652248	/nfs/dbraw/zinc/65/22/48/432652248.db2.gz	GVQYIVHOEXLIRK-JKSUJKDBSA-N	1	0	302.462	3.201	40	70		DGIBRO
Cc1ccccc1CSCCCNC(=O)[C@@H]1CCC[N@@H+](C)C1	ZINC000216916649	432652891	/nfs/dbraw/zinc/65/28/91/432652891.db2.gz	YZCCITVQRBTDDJ-MRXNPFEDSA-N	1	0	320.502	3.076	40	70		DGIBRO
Cc1ccccc1CSCCCNC(=O)C1CC[NH+](C)CC1	ZINC000216923647	432652775	/nfs/dbraw/zinc/65/27/75/432652775.db2.gz	NITDOIQGCLGIQG-UHFFFAOYSA-N	1	0	320.502	3.076	40	70		DGIBRO
Cc1ccc(CSCCCNC(=O)[C@H]2CCC[N@@H+](C)C2)cc1	ZINC000216916803	432652477	/nfs/dbraw/zinc/65/24/77/432652477.db2.gz	PKPGYMQFKBCQTL-KRWDZBQOSA-N	1	0	320.502	3.076	40	70		DGIBRO
COc1ccc([C@H](CC(C)C)NC(=O)[C@@H]2CCC[N@H+](C)C2)cc1	ZINC000216915273	432653588	/nfs/dbraw/zinc/65/35/88/432653588.db2.gz	YBHKADYFCXOVGR-AEFFLSMTSA-N	1	0	318.461	3.240	40	70		DGIBRO
Cc1ccc(S[C@@H](C)C(=O)NCCC2CC[NH+](C)CC2)cc1	ZINC000216930594	201504885	/nfs/dbraw/zinc/50/48/85/201504885.db2.gz	GPDAUXIMAYIDSR-HNNXBMFYSA-N	1	0	320.502	3.324	40	70		DGIBRO
Cc1ccc2c(c1)OC(C)(C)C[C@H]2NC(=O)[C@H]1CCC[N@@H+](C)C1	ZINC000216918465	292336248	/nfs/dbraw/zinc/33/62/48/292336248.db2.gz	VBVAZWQXZUSKGA-GOEBONIOSA-N	1	0	316.445	3.055	40	70		DGIBRO
C[NH+]1CCC(CC(=O)NCCCSc2ccccc2)CC1	ZINC000216902978	432652259	/nfs/dbraw/zinc/65/22/59/432652259.db2.gz	LVRLLHNAWJJKMO-UHFFFAOYSA-N	1	0	306.475	3.017	40	70		DGIBRO
CC[C@@H](Oc1ccc(C)cc1)C(=O)NCCC1CC[NH+](C)CC1	ZINC000217034537	432652500	/nfs/dbraw/zinc/65/25/00/432652500.db2.gz	RYSLHDAFHDMMHM-GOSISDBHSA-N	1	0	318.461	3.001	40	70		DGIBRO
COc1ccc([C@H](CC(C)C)NC(=O)[C@H]2CCC[N@H+](C)C2)cc1	ZINC000216915327	295240016	/nfs/dbraw/zinc/24/00/16/295240016.db2.gz	YBHKADYFCXOVGR-WMZOPIPTSA-N	1	0	318.461	3.240	40	70		DGIBRO
Cc1ccccc1CSCCCNC(=O)[C@H]1CCC[N@@H+](C)C1	ZINC000216916671	432652209	/nfs/dbraw/zinc/65/22/09/432652209.db2.gz	YZCCITVQRBTDDJ-INIZCTEOSA-N	1	0	320.502	3.076	40	70		DGIBRO
C[C@@H](CC(C)(C)c1ccccc1)NC(=O)[C@H]1CCC[N@H+](C)C1	ZINC000216917840	432653562	/nfs/dbraw/zinc/65/35/62/432653562.db2.gz	GVQYIVHOEXLIRK-HOTGVXAUSA-N	1	0	302.462	3.201	40	70		DGIBRO
C[NH+]1CCC(CC(=O)N[C@@H]2CC(C)(C)Oc3ccccc32)CC1	ZINC000216900788	432652798	/nfs/dbraw/zinc/65/27/98/432652798.db2.gz	VYKPWWVHDAILSI-MRXNPFEDSA-N	1	0	316.445	3.137	40	70		DGIBRO
Cc1ccc2c(c1)[C@@H](NC(=O)[C@@H]1CCC[N@@H+](C)C1)CC(C)(C)O2	ZINC000216918260	281086932	/nfs/dbraw/zinc/08/69/32/281086932.db2.gz	VHHKZSUKNVZFCU-ZBFHGGJFSA-N	1	0	316.445	3.055	40	70		DGIBRO
C[NH+]1CCC(C(=O)Nc2ccccc2C(=O)c2ccccc2)CC1	ZINC000216922456	432652598	/nfs/dbraw/zinc/65/25/98/432652598.db2.gz	OLGRKKSZANLGJD-UHFFFAOYSA-N	1	0	322.408	3.198	40	70		DGIBRO
C[C@@H](CNC(=O)[C@@H]1CCC[N@H+](C)C1)Cc1cccc2ccccc21	ZINC000216917362	432652835	/nfs/dbraw/zinc/65/28/35/432652835.db2.gz	MBZUSGALRWJQQZ-VQIMIIECSA-N	1	0	324.468	3.476	40	70		DGIBRO
Cc1ccccc1CSCCNC(=O)CC1CC[NH+](C)CC1	ZINC000216894036	432653433	/nfs/dbraw/zinc/65/34/33/432653433.db2.gz	XJHOCNFSDROMIQ-UHFFFAOYSA-N	1	0	320.502	3.076	40	70		DGIBRO
Cc1ccc2c(c1)[C@@H](NC(=O)[C@H]1CCC[N@@H+](C)C1)CC(C)(C)O2	ZINC000216918314	292349685	/nfs/dbraw/zinc/34/96/85/292349685.db2.gz	VHHKZSUKNVZFCU-HOCLYGCPSA-N	1	0	316.445	3.055	40	70		DGIBRO
C[NH+]1CCC(NC(=O)/C(=C/c2ccco2)c2ccccc2)CC1	ZINC000216929799	432652569	/nfs/dbraw/zinc/65/25/69/432652569.db2.gz	QVWVFDQOAKBIMC-NBVRZTHBSA-N	1	0	310.397	3.031	40	70		DGIBRO
Cc1ccc2c(c1)OC(C)(C)C[C@@H]2NC(=O)[C@@H]1CCC[N@@H+](C)C1	ZINC000216918381	292336006	/nfs/dbraw/zinc/33/60/06/292336006.db2.gz	VBVAZWQXZUSKGA-ZBFHGGJFSA-N	1	0	316.445	3.055	40	70		DGIBRO
Cc1ccc(CSCCCNC(=O)[C@@H]2CCC[N@@H+](C)C2)cc1	ZINC000216916776	432652993	/nfs/dbraw/zinc/65/29/93/432652993.db2.gz	PKPGYMQFKBCQTL-QGZVFWFLSA-N	1	0	320.502	3.076	40	70		DGIBRO
COc1ccc([C@@H](CC(C)C)NC(=O)[C@@H]2CCC[N@H+](C)C2)cc1	ZINC000216915248	432653042	/nfs/dbraw/zinc/65/30/42/432653042.db2.gz	YBHKADYFCXOVGR-SJLPKXTDSA-N	1	0	318.461	3.240	40	70		DGIBRO