smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
Cc1c[nH]c(C[N@@H+]2C[C@@H]3CN(S(C)(=O)=O)C[C@]3(C(=O)[O-])C2)n1	ZINC000065406356	376223832	/nfs/dbraw/zinc/22/38/32/376223832.db2.gz	JUHUAQOHVMWEAF-ZWNOBZJWSA-N	0	2	328.394	-0.504	10	0		EBAELN
Cc1c[nH]c(C[N@H+]2C[C@@H]3CN(S(C)(=O)=O)C[C@]3(C(=O)[O-])C2)n1	ZINC000065406356	376223838	/nfs/dbraw/zinc/22/38/38/376223838.db2.gz	JUHUAQOHVMWEAF-ZWNOBZJWSA-N	0	2	328.394	-0.504	10	0		EBAELN
O=S(=O)(NC[C@@H]1COC2(CCOCC2)O1)NCC(F)(F)F	ZINC000377189891	380961453	/nfs/dbraw/zinc/96/14/53/380961453.db2.gz	RWNVXDAARDTFKH-MRVPVSSYSA-N	0	2	334.316	-0.105	10	0		EBAELN
CS(=O)(=O)[N-]c1ccccc1C(=O)NC[C@H]1C[NH+]2CCN1CC2	ZINC000178968411	381074451	/nfs/dbraw/zinc/07/44/51/381074451.db2.gz	OMYWRYJZNJPLIE-LBPRGKRZSA-N	0	2	338.433	-0.212	10	0		EBAELN
C[N@@H+](CC(=O)N1CCNC1=O)C1CC[NH+](CCn2cccn2)CC1	ZINC000105863128	381249643	/nfs/dbraw/zinc/24/96/43/381249643.db2.gz	YAJNRISYDFFKMA-UHFFFAOYSA-N	0	2	334.424	-0.169	10	0		EBAELN
CC(C)[C@@H](CNC(=O)NC[C@H]1C[N@@H+](C)CCO1)[NH+]1CCN(C)CC1	ZINC000105105925	381249078	/nfs/dbraw/zinc/24/90/78/381249078.db2.gz	ZEKCMJFUGNOJGU-JKSUJKDBSA-N	0	2	341.500	-0.112	10	0		EBAELN
Cc1n[nH]c(C)c1S(=O)(=O)N1Cc2[nH+]c[nH]c2C[C@@H]1C(=O)[O-]	ZINC000170306903	419077260	/nfs/dbraw/zinc/07/72/60/419077260.db2.gz	UXNGUGCBIVTSOR-SNVBAGLBSA-N	0	2	325.350	-0.050	10	0		EBAELN
Cc1n[nH]c(C)c1S(=O)(=O)N1Cc2[nH]c[nH+]c2C[C@@H]1C(=O)[O-]	ZINC000170306903	419077262	/nfs/dbraw/zinc/07/72/62/419077262.db2.gz	UXNGUGCBIVTSOR-SNVBAGLBSA-N	0	2	325.350	-0.050	10	0		EBAELN
O=C(N[C@H]1Cc2ccccc2[C@H]1O)c1c[nH]c2nc(=O)[nH]c(=O)c-2c1	ZINC000178667313	419777162	/nfs/dbraw/zinc/77/71/62/419777162.db2.gz	NRHXHGDTWFQIPZ-QWHCGFSZSA-N	0	2	338.323	-0.001	10	0		EBAELN
CC(C)[C@H](C(=O)[N-]S(=O)(=O)C1COC1)[N@H+]1C[C@@H](C)O[C@@H](C)C1	ZINC000408477012	280176513	/nfs/dbraw/zinc/17/65/13/280176513.db2.gz	NFKGIBGUKRQGGI-NTZNESFSSA-N	0	2	334.438	-0.035	10	0		EBAELN
CC(C)[C@H](C(=O)[N-]S(=O)(=O)C1COC1)[N@@H+]1C[C@@H](C)O[C@@H](C)C1	ZINC000408477012	280176515	/nfs/dbraw/zinc/17/65/15/280176515.db2.gz	NFKGIBGUKRQGGI-NTZNESFSSA-N	0	2	334.438	-0.035	10	0		EBAELN
C[C@@H](NS(C)(=O)=O)C(=O)N1CC[N@@H+](C2CC[NH+](C)CC2)[C@@H](C)C1	ZINC000377375233	379809586	/nfs/dbraw/zinc/80/95/86/379809586.db2.gz	UMTYMPPUXUOWNE-QWHCGFSZSA-N	0	2	346.497	-0.449	10	0		EBAELN
COc1ccc2c(c1)[C@H](C(=O)NCCc1n[nH]c(=O)[nH]1)CC(=O)N2	ZINC000091574375	649972646	/nfs/dbraw/zinc/97/26/46/649972646.db2.gz	CJVDDPCLRAVMQD-SNVBAGLBSA-N	0	2	331.332	-0.109	10	0		EBAELN
CC[C@H](O)C[NH+]1CCN(C(=O)N[C@@H](C)CN2CC[NH+](C)CC2)CC1	ZINC000181725129	380994121	/nfs/dbraw/zinc/99/41/21/380994121.db2.gz	FLRHCIRWGAPPBG-HOTGVXAUSA-N	0	2	341.500	-0.280	10	0		EBAELN
C#CC[N@H+]([C@@H]1CCc2ccccc21)[C@@H]1O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@@H]1O	ZINC000035653082	381167989	/nfs/dbraw/zinc/16/79/89/381167989.db2.gz	MAPSBMPWJNXRLS-LGNVQCELSA-N	0	2	347.367	-0.499	10	0		EBAELN
C#CC[N@@H+]([C@@H]1CCc2ccccc21)[C@@H]1O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@@H]1O	ZINC000035653082	381168001	/nfs/dbraw/zinc/16/80/01/381168001.db2.gz	MAPSBMPWJNXRLS-LGNVQCELSA-N	0	2	347.367	-0.499	10	0		EBAELN
Cn1cc(N2CCC[C@@H](NC(=O)Cn3[nH]c(=O)ccc3=O)C2)cn1	ZINC000174991858	154107381	/nfs/dbraw/zinc/10/73/81/154107381.db2.gz	PUIQFOZTZPSTHL-LLVKDONJSA-N	0	2	332.364	-0.945	10	0		EBAELN
COCc1nc2ncc3c(ccn(-c4nnc(COC)[nH]4)c3=O)n2n1	ZINC000072465715	203228926	/nfs/dbraw/zinc/22/89/26/203228926.db2.gz	JUAFGRYKWMADSK-UHFFFAOYSA-N	0	2	342.319	-0.161	10	0		EBAELN
C[N@@H+]1CCO[C@@H]2CCN(C(=O)c3c[nH]c4nc(=O)[n-]c(=O)c-4c3)C[C@H]21	ZINC000328960342	290085663	/nfs/dbraw/zinc/08/56/63/290085663.db2.gz	PMGSFCBHKKBHLI-VXGBXAGGSA-N	0	2	345.359	-0.019	10	0		EBAELN
C[N@H+]1CCO[C@@H]2CCN(C(=O)c3c[nH]c4nc(=O)[n-]c(=O)c-4c3)C[C@H]21	ZINC000328960342	290085666	/nfs/dbraw/zinc/08/56/66/290085666.db2.gz	PMGSFCBHKKBHLI-VXGBXAGGSA-N	0	2	345.359	-0.019	10	0		EBAELN
NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]([NH3+])Cc1c[nH+]c[nH]1	ZINC000071788308	376538051	/nfs/dbraw/zinc/53/80/51/376538051.db2.gz	JJTHCGQIARDBDB-ZFWWWQNUSA-N	0	2	340.387	-0.026	10	0		EBAELN
Nc1n[nH]c(S(=O)(=O)CCCN2C(=O)c3ccccc3C2=O)n1	ZINC000008015777	379737495	/nfs/dbraw/zinc/73/74/95/379737495.db2.gz	YSYNDLPSKYZJOF-UHFFFAOYSA-N	0	2	335.345	-0.153	10	0		EBAELN
CC[C@H](O)C[NH+]1CCN(C(=O)N[C@H](C)CN2CC[NH+](C)CC2)CC1	ZINC000181725169	380994820	/nfs/dbraw/zinc/99/48/20/380994820.db2.gz	FLRHCIRWGAPPBG-CVEARBPZSA-N	0	2	341.500	-0.280	10	0		EBAELN
C[N@@H+]1CCO[C@H]2CCN(C(=O)c3c[nH]c4nc(=O)[n-]c(=O)c-4c3)C[C@@H]21	ZINC000328960339	290113879	/nfs/dbraw/zinc/11/38/79/290113879.db2.gz	PMGSFCBHKKBHLI-RYUDHWBXSA-N	0	2	345.359	-0.019	10	0		EBAELN
C[N@H+]1CCO[C@H]2CCN(C(=O)c3c[nH]c4nc(=O)[n-]c(=O)c-4c3)C[C@@H]21	ZINC000328960339	290113882	/nfs/dbraw/zinc/11/38/82/290113882.db2.gz	PMGSFCBHKKBHLI-RYUDHWBXSA-N	0	2	345.359	-0.019	10	0		EBAELN
C[N@@H+]1CCO[C@H]2CCN(C(=O)c3c[nH]c4nc(=O)[n-]c(=O)c-4c3)C[C@H]21	ZINC000328960335	290114067	/nfs/dbraw/zinc/11/40/67/290114067.db2.gz	PMGSFCBHKKBHLI-NEPJUHHUSA-N	0	2	345.359	-0.019	10	0		EBAELN
C[N@H+]1CCO[C@H]2CCN(C(=O)c3c[nH]c4nc(=O)[n-]c(=O)c-4c3)C[C@H]21	ZINC000328960335	290114068	/nfs/dbraw/zinc/11/40/68/290114068.db2.gz	PMGSFCBHKKBHLI-NEPJUHHUSA-N	0	2	345.359	-0.019	10	0		EBAELN
Cc1cc(C[N@@H+]2C[C@@H]3CN(S(C)(=O)=O)C[C@]3(C(=O)[O-])C2)n[nH]1	ZINC000065461203	376224245	/nfs/dbraw/zinc/22/42/45/376224245.db2.gz	HPKXPUDFWZDFLH-ZWNOBZJWSA-N	0	2	328.394	-0.504	10	0		EBAELN
Cc1cc(C[N@H+]2C[C@@H]3CN(S(C)(=O)=O)C[C@]3(C(=O)[O-])C2)n[nH]1	ZINC000065461203	376224250	/nfs/dbraw/zinc/22/42/50/376224250.db2.gz	HPKXPUDFWZDFLH-ZWNOBZJWSA-N	0	2	328.394	-0.504	10	0		EBAELN
O=C(N[C@H]1Cc2ccccc2[C@@H]1O)c1c[nH]c2nc(=O)[nH]c(=O)c-2c1	ZINC000178667332	381073896	/nfs/dbraw/zinc/07/38/96/381073896.db2.gz	NRHXHGDTWFQIPZ-STQMWFEESA-N	0	2	338.323	-0.001	10	0		EBAELN
O=C(c1c[nH]c2nc(=O)[nH]c(=O)c-2c1)N1C[C@H]2CCC[C@@H](C1)C2O	ZINC000172358855	304591375	/nfs/dbraw/zinc/59/13/75/304591375.db2.gz	ATHDXXOMEGJIMX-USUYBEQLSA-N	0	2	330.344	-0.156	10	0		EBAELN
Cc1cc(O)c(C2(O)C(=O)NC(=O)NC2=O)c(=O)n1Cc1ccco1	ZINC000009694460	211116457	/nfs/dbraw/zinc/11/64/57/211116457.db2.gz	XQGFIEVZJDEOQT-UHFFFAOYSA-N	0	2	347.283	-0.943	10	0		EBAELN
CC[C@@H](O)C[NH+]1CCN(C(=O)N[C@@H](C)CN2CC[NH+](C)CC2)CC1	ZINC000181725150	380994934	/nfs/dbraw/zinc/99/49/34/380994934.db2.gz	FLRHCIRWGAPPBG-JKSUJKDBSA-N	0	2	341.500	-0.280	10	0		EBAELN
C[C@@H]1[C@H]([NH+]2CCOCC2)CCN1C(=O)CSc1n[nH]c(=O)[n-]1	ZINC000329704691	297806193	/nfs/dbraw/zinc/80/61/93/297806193.db2.gz	IWTKHDASRGJYKO-NXEZZACHSA-N	0	2	327.410	-0.076	10	0		EBAELN
O=C(Cn1[n-]c(=O)ccc1=O)NCc1cccnc1-n1cc[nH+]c1	ZINC000075836047	381608573	/nfs/dbraw/zinc/60/85/73/381608573.db2.gz	RYUUOUUBCILHEI-UHFFFAOYSA-N	0	2	326.316	-0.154	10	0		EBAELN
CC(C)[C@@H](C(=O)[N-]S(=O)(=O)C1COC1)[N@H+]1C[C@@H](C)O[C@@H](C)C1	ZINC000408477010	419306928	/nfs/dbraw/zinc/30/69/28/419306928.db2.gz	NFKGIBGUKRQGGI-LOWVWBTDSA-N	0	2	334.438	-0.035	10	0		EBAELN
CC(C)[C@@H](C(=O)[N-]S(=O)(=O)C1COC1)[N@@H+]1C[C@@H](C)O[C@@H](C)C1	ZINC000408477010	419306931	/nfs/dbraw/zinc/30/69/31/419306931.db2.gz	NFKGIBGUKRQGGI-LOWVWBTDSA-N	0	2	334.438	-0.035	10	0		EBAELN
C[C@H]([NH2+]CP(C[NH2+][C@@H](C)C(=O)[O-])C[NH2+][C@@H](C)C(=O)[O-])C(=O)[O-]	ZINC000038458936	213209334	/nfs/dbraw/zinc/20/93/34/213209334.db2.gz	FRGQXBOLXHYEHJ-CIUDSAMLSA-N	0	2	337.313	-0.471	10	0		EBAELN
CC(C)[C@@H](CNC(=O)NC[C@@H]1C[N@@H+](C)CCO1)[NH+]1CCN(C)CC1	ZINC000105105919	381248461	/nfs/dbraw/zinc/24/84/61/381248461.db2.gz	ZEKCMJFUGNOJGU-HZPDHXFCSA-N	0	2	341.500	-0.112	10	0		EBAELN
COc1ccc2c(c1)[C@@H](C(=O)NCCc1n[nH]c(=O)[nH]1)CC(=O)N2	ZINC000091574376	218023550	/nfs/dbraw/zinc/02/35/50/218023550.db2.gz	CJVDDPCLRAVMQD-JTQLQIEISA-N	0	2	331.332	-0.109	10	0		EBAELN
CC(C)[C@H](CNC(=O)NC[C@H]1C[N@@H+](C)CCO1)[NH+]1CCN(C)CC1	ZINC000105105929	381249737	/nfs/dbraw/zinc/24/97/37/381249737.db2.gz	ZEKCMJFUGNOJGU-HOTGVXAUSA-N	0	2	341.500	-0.112	10	0		EBAELN
C[N@@H+]1CCO[C@@H]2CCN(C(=O)c3c[nH]c4nc(=O)[n-]c(=O)c-4c3)C[C@@H]21	ZINC000328960337	290085378	/nfs/dbraw/zinc/08/53/78/290085378.db2.gz	PMGSFCBHKKBHLI-NWDGAFQWSA-N	0	2	345.359	-0.019	10	0		EBAELN
C[N@H+]1CCO[C@@H]2CCN(C(=O)c3c[nH]c4nc(=O)[n-]c(=O)c-4c3)C[C@@H]21	ZINC000328960337	290085382	/nfs/dbraw/zinc/08/53/82/290085382.db2.gz	PMGSFCBHKKBHLI-NWDGAFQWSA-N	0	2	345.359	-0.019	10	0		EBAELN
CCOC(=O)Cn1cc(-c2c(N)[nH+]cnc2N2CC[NH2+]CC2)cn1	ZINC000584645051	381233811	/nfs/dbraw/zinc/23/38/11/381233811.db2.gz	IBFSVXZLGNFNDQ-UHFFFAOYSA-N	0	2	331.380	-0.105	10	0		EBAELN
Cn1cc(N2CCC[C@H](NC(=O)Cn3[nH]c(=O)ccc3=O)C2)cn1	ZINC000174991835	154106543	/nfs/dbraw/zinc/10/65/43/154106543.db2.gz	PUIQFOZTZPSTHL-NSHDSACASA-N	0	2	332.364	-0.945	10	0		EBAELN
CC[C@@H](O)C[NH+]1CCN(C(=O)N[C@H](C)CN2CC[NH+](C)CC2)CC1	ZINC000181725190	380993732	/nfs/dbraw/zinc/99/37/32/380993732.db2.gz	FLRHCIRWGAPPBG-HZPDHXFCSA-N	0	2	341.500	-0.280	10	0		EBAELN
CS(=O)(=O)[N-]c1ccccc1C(=O)NC[C@@H]1C[NH+]2CCN1CC2	ZINC000178968402	381073182	/nfs/dbraw/zinc/07/31/82/381073182.db2.gz	OMYWRYJZNJPLIE-GFCCVEGCSA-N	0	2	338.433	-0.212	10	0		EBAELN
CC(C)[C@@H](C(=O)[N-]S(=O)(=O)C1COC1)[NH+]1C[C@@H](C)O[C@H](C)C1	ZINC000408477014	419306810	/nfs/dbraw/zinc/30/68/10/419306810.db2.gz	NFKGIBGUKRQGGI-WZRBSPASSA-N	0	2	334.438	-0.035	10	0		EBAELN
O=C(CN1CC[NH+]([C@]2(C(=O)[O-])CCOC2)CC1)NCC(F)(F)F	ZINC000886071721	584655851	/nfs/dbraw/zinc/65/58/51/584655851.db2.gz	ALYRRLCOUWXPFB-GFCCVEGCSA-N	0	2	339.314	-0.474	10	0		EBAELN
O=C(N[C@@H]1Cc2ccccc2[C@@H]1O)c1c[nH]c2nc(=O)[nH]c(=O)c-2c1	ZINC000178667345	381074202	/nfs/dbraw/zinc/07/42/02/381074202.db2.gz	NRHXHGDTWFQIPZ-OLZOCXBDSA-N	0	2	338.323	-0.001	10	0		EBAELN
CC(C)[C@H](C(=O)[N-]S(=O)(=O)C1COC1)[NH+]1C[C@@H](C)O[C@H](C)C1	ZINC000408477011	280176380	/nfs/dbraw/zinc/17/63/80/280176380.db2.gz	NFKGIBGUKRQGGI-NQBHXWOUSA-N	0	2	334.438	-0.035	10	0		EBAELN
CC(C)[C@H](CNC(=O)NC[C@@H]1C[N@@H+](C)CCO1)[NH+]1CCN(C)CC1	ZINC000105105921	381249813	/nfs/dbraw/zinc/24/98/13/381249813.db2.gz	ZEKCMJFUGNOJGU-CVEARBPZSA-N	0	2	341.500	-0.112	10	0		EBAELN
Cc1n[nH]c(C)c1S(=O)(=O)N1Cc2[nH+]c[nH]c2C[C@H]1C(=O)[O-]	ZINC000170306906	419076977	/nfs/dbraw/zinc/07/69/77/419076977.db2.gz	UXNGUGCBIVTSOR-JTQLQIEISA-N	0	2	325.350	-0.050	10	0		EBAELN
Cc1n[nH]c(C)c1S(=O)(=O)N1Cc2[nH]c[nH+]c2C[C@H]1C(=O)[O-]	ZINC000170306906	419076981	/nfs/dbraw/zinc/07/69/81/419076981.db2.gz	UXNGUGCBIVTSOR-JTQLQIEISA-N	0	2	325.350	-0.050	10	0		EBAELN
O=S(=O)(NC[C@H]1COC2(CCOCC2)O1)NCC(F)(F)F	ZINC000377189893	376885649	/nfs/dbraw/zinc/88/56/49/376885649.db2.gz	RWNVXDAARDTFKH-QMMMGPOBSA-N	0	2	334.316	-0.105	10	0		EBAELN
C[C@H](NS(C)(=O)=O)C(=O)N1CC[N@@H+](C2CC[NH+](C)CC2)[C@H](C)C1	ZINC000377375231	379810782	/nfs/dbraw/zinc/81/07/82/379810782.db2.gz	UMTYMPPUXUOWNE-OLZOCXBDSA-N	0	2	346.497	-0.449	10	0		EBAELN
C[N@H+](CC(=O)N1CCNC(=O)C1)C1CC[NH+](CCn2cccn2)CC1	ZINC000105863226	376570259	/nfs/dbraw/zinc/57/02/59/376570259.db2.gz	TWIVQJBRCHFFKL-UHFFFAOYSA-N	0	2	348.451	-0.762	10	0		EBAELN
O=C(CN1CC[NH+]([C@@]2(C(=O)[O-])CCOC2)CC1)NCC(F)(F)F	ZINC000886071722	584655736	/nfs/dbraw/zinc/65/57/36/584655736.db2.gz	ALYRRLCOUWXPFB-LBPRGKRZSA-N	0	2	339.314	-0.474	10	0		EBAELN
O=C([O-])C[N@@H+]1CCN(Cc2cccnc2)[C@@H]2CS(=O)(=O)C[C@@H]21	ZINC000072431446	216223153	/nfs/dbraw/zinc/22/31/53/216223153.db2.gz	VDVULMNIZHHKRK-OLZOCXBDSA-N	0	2	325.390	-0.551	10	0		EBAELN
O=C([O-])C[N@H+]1CCN(Cc2cccnc2)[C@@H]2CS(=O)(=O)C[C@@H]21	ZINC000072431446	216223155	/nfs/dbraw/zinc/22/31/55/216223155.db2.gz	VDVULMNIZHHKRK-OLZOCXBDSA-N	0	2	325.390	-0.551	10	0		EBAELN