smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
O=C(NN1C(=O)/C(=C/c2ccc(O)c(O)c2)SC1=S)c1ccc([O-])cc1	ZINC000005214162	204119327	/nfs/dbraw/zinc/11/93/27/204119327.db2.gz	VTHGARSTIHQKIO-ZSOIEALJSA-N	-1	3	388.426	2.350	40	10		GECBHM
CN(CCO)c1ccc(CN2CCc3nc(-c4cccnc4)[n-]c(=O)c3C2)cc1	ZINC000072339858	205327191	/nfs/dbraw/zinc/32/71/91/205327191.db2.gz	BBCVSVDHSHGHPD-UHFFFAOYSA-N	-1	3	391.475	2.231	40	10		GECBHM
COc1ccc(CN2CCc3c(=O)[n-]c(N4CCCC[C@H]4C)nc3C2)c(O)c1	ZINC000072347322	136168823	/nfs/dbraw/zinc/16/88/23/136168823.db2.gz	MTAZUVVUWSZFOG-CQSZACIVSA-N	-1	3	384.480	2.421	40	10		GECBHM
O=C1c2ccccc2C(=O)c2c(O)c(NCCCN3CCOCC3)cc([O-])c21	ZINC000031960099	570507700	/nfs/dbraw/zinc/50/77/00/570507700.db2.gz	RKTZEDQWXDOHSW-UHFFFAOYSA-N	-1	3	382.416	2.007	40	10	in-vivo	GECBHM
CCN(CC)c1ccc(CN2CCc3c(nc(N4CCOCC4)[n-]c3=O)C2)cc1	ZINC000012145288	204375297	/nfs/dbraw/zinc/37/52/97/204375297.db2.gz	SVXVSXUTBHAKME-UHFFFAOYSA-N	-1	3	397.523	2.011	40	10		GECBHM
O=C1N[C@@H](c2ccccc2O)C(=C([O-])c2ccccc2)[C@@](O)(C(F)(F)F)N1	ZINC000000951762	570231092	/nfs/dbraw/zinc/23/10/92/570231092.db2.gz	OTFWNMJGGXWYHG-JKIFEVAISA-N	-1	3	380.322	2.496	40	10		GECBHM
COCCN1C(=O)/C(=C\c2cc(Br)ccc2[O-])C(C(=O)OC)=C1C	ZINC000006348218	531522906	/nfs/dbraw/zinc/52/29/06/531522906.db2.gz	ISERVECUJWUSGX-LCYFTJDESA-N	-1	3	396.237	2.474	40	10		GECBHM
COc1ccccc1N1C(=O)[N-]C(=O)C(=CNc2ccc3nc(C)[nH]c3c2)C1=O	ZINC000408533502	534129309	/nfs/dbraw/zinc/12/93/09/534129309.db2.gz	SSDPFUUDAKYMAT-JLHYYAGUSA-N	-1	3	391.387	2.459	40	10		GECBHM
Cc1cc(=O)n2c(n1)NC(N1CCOCC1)=N[C@H]2c1c([O-])ccc2ccccc21	ZINC000104279869	570300573	/nfs/dbraw/zinc/30/05/73/570300573.db2.gz	BYHKGJVLAFKMAQ-LJQANCHMSA-N	-1	3	391.431	2.071	40	10		GECBHM
Cc1ccc(O)c(C[N@H+]2CCC[C@@H](c3cc(=O)[n-]c(N4CCOCC4)n3)C2)c1	ZINC000019133450	570958391	/nfs/dbraw/zinc/95/83/91/570958391.db2.gz	ZGOLKTFHLROXNY-MRXNPFEDSA-N	-1	3	384.480	2.000	40	10		GECBHM
Cc1ccc([O-])c(C[N@@H+]2CCC[C@@H](c3cc(=O)[n-]c(N4CCOCC4)n3)C2)c1	ZINC000019133450	570958394	/nfs/dbraw/zinc/95/83/94/570958394.db2.gz	ZGOLKTFHLROXNY-MRXNPFEDSA-N	-1	3	384.480	2.000	40	10		GECBHM
Cc1ccc([O-])c(C[N@H+]2CCC[C@@H](c3cc(=O)[n-]c(N4CCOCC4)n3)C2)c1	ZINC000019133450	570958400	/nfs/dbraw/zinc/95/84/00/570958400.db2.gz	ZGOLKTFHLROXNY-MRXNPFEDSA-N	-1	3	384.480	2.000	40	10		GECBHM
CC(=O)[N-]C1=NC(=O)/C(=C/c2ccc(OC(C)=O)c(Br)c2)S1	ZINC000408754106	526697258	/nfs/dbraw/zinc/69/72/58/526697258.db2.gz	LWYXZMKQUGHAFP-SDQBBNPISA-N	-1	3	383.223	2.481	40	10		GECBHM
Cc1cc(=O)n2c(n1)NC(N1CCOCC1)=N[C@@H]2c1c([O-])ccc2ccccc21	ZINC000104279863	570300639	/nfs/dbraw/zinc/30/06/39/570300639.db2.gz	BYHKGJVLAFKMAQ-IBGZPJMESA-N	-1	3	391.431	2.071	40	10		GECBHM
COc1cc(N2CCCC2)c(OC)cc1CN1CCc2nc(C)[n-]c(=O)c2C1	ZINC000019576540	207137502	/nfs/dbraw/zinc/13/75/02/207137502.db2.gz	ILMXCGSKRKXOAX-UHFFFAOYSA-N	-1	3	384.480	2.254	40	10		GECBHM
[O-]c1ccccc1CN1C[C@H](O)C[C@H]1c1nc(-c2ccc3c(c2)OCO3)no1	ZINC000015674992	560095151	/nfs/dbraw/zinc/09/51/51/560095151.db2.gz	ZMKFSAZDJMQCIT-CABCVRRESA-N	-1	3	381.388	2.479	40	10	biogenic,in-vitro	GECBHM
C[C@H]1CN(c2nc3c(c(=O)[n-]2)CCN(Cc2ccc(N(C)C)cc2)C3)C[C@H](C)O1	ZINC000072347251	136168754	/nfs/dbraw/zinc/16/87/54/136168754.db2.gz	GMHBFNLJBSZFEF-HOTGVXAUSA-N	-1	3	397.523	2.420	40	10		GECBHM
O=C1N[C@@H](c2ccccc2O)C(=C([O-])c2ccccc2)[C@](O)(C(F)(F)F)N1	ZINC000170620754	570788857	/nfs/dbraw/zinc/78/88/57/570788857.db2.gz	OTFWNMJGGXWYHG-KEYYUXOJSA-N	-1	3	380.322	2.496	40	10		GECBHM
C[C@@H]1CN(c2nc3c(c(=O)[n-]2)CCN(Cc2ccc(N(C)C)cc2)C3)C[C@@H](C)O1	ZINC000019497589	210253735	/nfs/dbraw/zinc/25/37/35/210253735.db2.gz	GMHBFNLJBSZFEF-HZPDHXFCSA-N	-1	3	397.523	2.420	40	10		GECBHM
O=C1N[C@@H](c2ccccc2O)C(=C([O-])c2ccccc2)[C@](O)(C(F)(F)F)N1	ZINC000011859239	570588817	/nfs/dbraw/zinc/58/88/17/570588817.db2.gz	OTFWNMJGGXWYHG-ZQIUZPCESA-N	-1	3	380.322	2.496	40	10		GECBHM
CCCCN1C(=O)[C@@H]2[C@H](C1=O)[C@@H](c1ccccc1[O-])[NH2+][C@@]2(CC(C)C)C(=O)[O-]	ZINC000019848919	210301661	/nfs/dbraw/zinc/30/16/61/210301661.db2.gz	WTQZZTGGLKXCSY-ZGPJWRFFSA-N	-1	3	388.464	2.307	40	10		GECBHM
COc1ccc(CN2CCc3c(=O)[n-]c(N4CCCC[C@@H]4C)nc3C2)c(O)c1	ZINC000012182640	221163173	/nfs/dbraw/zinc/16/31/73/221163173.db2.gz	MTAZUVVUWSZFOG-AWEZNQCLSA-N	-1	3	384.480	2.421	40	10		GECBHM
O=[N+]([O-])c1ccc([O-])c(CNCCC[NH2+]Cc2cc([N+](=O)[O-])ccc2[O-])c1	ZINC000001706572	209336980	/nfs/dbraw/zinc/33/69/80/209336980.db2.gz	JBYAGBOEQJCZHI-UHFFFAOYSA-N	-1	3	376.369	2.184	40	10		GECBHM
S=C(NN=c1nc(N2CCCC2)nc(N2CCCC2)[n-]1)Nc1ccccc1	ZINC000110392151	534458173	/nfs/dbraw/zinc/45/81/73/534458173.db2.gz	TXFOWIPQVJNYQO-UHFFFAOYSA-N	-1	3	384.513	2.386	40	10		GECBHM
O=C1N[C@@H](c2ccccc2O)C(=C([O-])c2ccccc2)[C@@](O)(C(F)(F)F)N1	ZINC000004269819	570364472	/nfs/dbraw/zinc/36/44/72/570364472.db2.gz	OTFWNMJGGXWYHG-GRDNDAEWSA-N	-1	3	380.322	2.496	40	10		GECBHM
CCCCN1C(=O)[C@H]2[C@H](c3ccccc3[O-])[NH2+][C@@](CC(C)C)(C(=O)[O-])[C@@H]2C1=O	ZINC000004581183	570985629	/nfs/dbraw/zinc/98/56/29/570985629.db2.gz	WTQZZTGGLKXCSY-MXTNKPTQSA-N	-1	3	388.464	2.307	40	10		GECBHM
O=c1[n-]c(N2CCOCC2)nc2c1CCN(Cc1ccc(N3CCCC3)cc1)C2	ZINC000019334414	570975915	/nfs/dbraw/zinc/97/59/15/570975915.db2.gz	NUOWYGUFYGDWJB-UHFFFAOYSA-N	-1	3	395.507	2.177	40	10		GECBHM
Cc1nc2cc(NC=C3C(=O)[N-]C(=O)N(CCc4ccccc4)C3=O)ccc2[nH]1	ZINC000408528200	534651710	/nfs/dbraw/zinc/65/17/10/534651710.db2.gz	FOAWXVUXIQFFCP-FOWTUZBSSA-N	-1	3	389.415	2.488	40	10		GECBHM
Cc1nc2ccc(NC=C3C(=O)[N-]C(=O)N(CCc4ccccc4)C3=O)cc2[nH]1	ZINC000408528200	534651714	/nfs/dbraw/zinc/65/17/14/534651714.db2.gz	FOAWXVUXIQFFCP-FOWTUZBSSA-N	-1	3	389.415	2.488	40	10		GECBHM
C[C@@H]1CN(c2nc3c(c(=O)[n-]2)CCN(Cc2ccc(N(C)C)cc2)C3)C[C@H](C)O1	ZINC000019497590	570990566	/nfs/dbraw/zinc/99/05/66/570990566.db2.gz	GMHBFNLJBSZFEF-IYBDPMFKSA-N	-1	3	397.523	2.420	40	10		GECBHM
Cc1ccc([O-])c(C[N@@H+]2CCC[C@H](c3cc(=O)[n-]c(N4CCOCC4)n3)C2)c1	ZINC000019133453	221399758	/nfs/dbraw/zinc/39/97/58/221399758.db2.gz	ZGOLKTFHLROXNY-INIZCTEOSA-N	-1	3	384.480	2.000	40	10		GECBHM
Cc1ccc([O-])c(C[N@H+]2CCC[C@H](c3cc(=O)[n-]c(N4CCOCC4)n3)C2)c1	ZINC000019133453	221399762	/nfs/dbraw/zinc/39/97/62/221399762.db2.gz	ZGOLKTFHLROXNY-INIZCTEOSA-N	-1	3	384.480	2.000	40	10		GECBHM
CCCCN1C(=O)[C@@H]2[C@@H](C1=O)[C@](CC(C)C)(C(=O)[O-])[NH2+][C@@H]2c1ccccc1[O-]	ZINC000004581186	570985471	/nfs/dbraw/zinc/98/54/71/570985471.db2.gz	WTQZZTGGLKXCSY-KYFSNAEOSA-N	-1	3	388.464	2.307	40	10		GECBHM
CCOC(=O)C1=NN(c2ccccc2)C(=O)/C1=C\[N-]C(=S)c1cccnc1	ZINC000104304836	570301275	/nfs/dbraw/zinc/30/12/75/570301275.db2.gz	BADPPLNCWXSKIT-QINSGFPZSA-N	-1	3	380.429	2.197	40	10		GECBHM