smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
COc1ccc2ccc([O-])c(CN3CCN(S(=O)(=O)[C@@H]4CCS(=O)(=O)C4)CC3)c2c1	ZINC000048300553	525648798	/nfs/dbraw/zinc/64/87/98/525648798.db2.gz	VXXHHCZWERHCNQ-QGZVFWFLSA-N	-1	3	454.570	1.189	50	10		JDCAHM
S=C(NN=c1nc(N2CCOCC2)nc(N2CCOCC2)[n-]1)Nc1cccc(Cl)c1	ZINC000009762059	555487230	/nfs/dbraw/zinc/48/72/30/555487230.db2.gz	BRERVWLLVCTXAK-UHFFFAOYSA-N	-1	3	450.956	1.512	50	10		JDCAHM
COc1ccc(N2CCN(CCCNC(=O)Cn3c(=O)c4cccnc4[n-]c3=S)CC2)cc1	ZINC000020618269	555845647	/nfs/dbraw/zinc/84/56/47/555845647.db2.gz	LVNJUNCGBCIBAU-UHFFFAOYSA-N	-1	3	468.583	1.417	50	10		JDCAHM
NC(=O)C[C@]1(C(=O)[O-])[NH2+][C@H](c2ccccc2[O-])[C@H]2C(=O)N(c3cccc4ccccc43)C(=O)[C@@H]21	ZINC000015276756	555892233	/nfs/dbraw/zinc/89/22/33/555892233.db2.gz	DBYISQBSXCCVQB-SMTRIPRVSA-N	-1	3	459.458	1.694	50	10		JDCAHM
COc1ccc(N2CCN(CCNC(=O)Cn3c(=O)c4cccnc4[n-]c3=S)CC2)cc1	ZINC000008661751	569592696	/nfs/dbraw/zinc/59/26/96/569592696.db2.gz	LZGZKHQKRNCZBM-UHFFFAOYSA-N	-1	3	454.556	1.401	50	10		JDCAHM
NC(=O)C[C@]1(C(=O)[O-])[NH2+][C@H](c2ccccc2[O-])[C@@H]2C(=O)N(c3cccc4ccccc43)C(=O)[C@H]21	ZINC000247705480	570068753	/nfs/dbraw/zinc/06/87/53/570068753.db2.gz	DBYISQBSXCCVQB-QDMVCWPOSA-N	-1	3	459.458	1.694	50	10		JDCAHM
CC(=O)O[C@@H]1[C@@H](N2CCOCC2)c2c([O-])c(/C=C/C(=O)N3CCOCC3)ccc2OC1(C)C	ZINC000020805069	195228403	/nfs/dbraw/zinc/22/84/03/195228403.db2.gz	HGDOEHXCRQGKOA-ZSTNYQKQSA-N	-1	3	460.527	1.740	50	10	biogenic	JDCAHM
COc1ccc2ccc([O-])c(CN3CCN(S(=O)(=O)[C@H]4CCS(=O)(=O)C4)CC3)c2c1	ZINC000048300554	525648458	/nfs/dbraw/zinc/64/84/58/525648458.db2.gz	VXXHHCZWERHCNQ-KRWDZBQOSA-N	-1	3	454.570	1.189	50	10		JDCAHM
COc1cc(/C=C2\C(=N)N3N=C(CC(=O)N4CCOCC4)SC3=NC2=O)cc(OC)c1[O-]	ZINC000009281143	555050247	/nfs/dbraw/zinc/05/02/47/555050247.db2.gz	JUUFZQPZUSHSQB-AEFOGHSISA-N	-1	3	459.484	1.277	50	10		JDCAHM
COc1cccc([C@@H]2[NH2+][C@](C)(C(=O)[O-])[C@H]3C(=O)N(c4ccc(NC(C)=O)cc4)C(=O)[C@H]23)c1[O-]	ZINC000015306755	555895442	/nfs/dbraw/zinc/89/54/42/555895442.db2.gz	PJDZMWGQPZQPEB-FXKZBUDASA-N	-1	3	453.451	1.653	50	10		JDCAHM
COc1c2c(cc3c1[C@H](CNC=C1C(=O)[N-]C(=S)N(Cc4ccccc4)C1=O)N(C)CC3)OCO2	ZINC000019363210	556345409	/nfs/dbraw/zinc/34/54/09/556345409.db2.gz	ZJTGPMQFTPEPJV-PNDHZVEESA-N	-1	3	494.573	1.870	50	10	biogenic	JDCAHM
CCCCN1C(=O)C(=CNC[C@H]2c3c(cc4c(c3OC)OCO4)CCN2C)C(=O)[N-]C1=S	ZINC000100755803	569768987	/nfs/dbraw/zinc/76/89/87/569768987.db2.gz	XPHVDJOWXHRHGU-IPJDOKCGSA-N	-1	3	460.556	1.470	50	10	biogenic	JDCAHM
COC(=O)Cc1c(C)c2c([O-])c(CN3CCN(C)CC3)c(C)c(CN3CCN(C)CC3)c2oc1=O	ZINC000020650123	195195611	/nfs/dbraw/zinc/19/56/11/195195611.db2.gz	BSLWOGFNGCZVHR-UHFFFAOYSA-N	-1	3	486.613	1.326	50	10		JDCAHM
COc1ccc(/C=C2/SC(=S)N([N-]C(=O)CN3C(=O)c4ccccc4S3(=O)=O)C2=O)cc1	ZINC000009850502	555553154	/nfs/dbraw/zinc/55/31/54/555553154.db2.gz	NFALSZRQCCTYFV-XNTDXEJSSA-N	-1	3	489.556	1.772	50	10		JDCAHM
COc1c2c(cc3c1[C@@H](CNC=C1C(=O)[N-]C(=O)N(C4CCCCC4)C1=O)N(C)CC3)OCO2	ZINC000020113356	555651029	/nfs/dbraw/zinc/65/10/29/555651029.db2.gz	OKUUVXMJSOFYQV-ZFOVBUMHSA-N	-1	3	470.526	1.838	50	10	biogenic	JDCAHM
CCCCC(=O)N1CCN(c2nc(CN3CCN(c4ccc(OC)cc4)CC3)cc(=O)[n-]2)CC1	ZINC000035926435	569729510	/nfs/dbraw/zinc/72/95/10/569729510.db2.gz	SZRRPRGECWKDNN-UHFFFAOYSA-N	-1	3	468.602	1.940	50	10		JDCAHM
COc1cccc([C@@H]2[NH2+][C@](C)(C(=O)[O-])[C@@H]3C(=O)N(c4ccc(NC(C)=O)cc4)C(=O)[C@H]23)c1[O-]	ZINC000245238455	570057477	/nfs/dbraw/zinc/05/74/77/570057477.db2.gz	PJDZMWGQPZQPEB-ORQYLMBXSA-N	-1	3	453.451	1.653	50	10		JDCAHM
CCOC(=O)CN1c2ccccc2/C(=C2/SC(=S)N([N-]C(=O)c3cccnc3)C2=O)C1=O	ZINC000001891859	194152827	/nfs/dbraw/zinc/15/28/27/194152827.db2.gz	KYKRDWMFIVDTJX-MSUUIHNZSA-N	-1	3	468.516	1.908	50	10		JDCAHM
COc1ccc(N2CCN(CCNC(=O)CC[N-]S(=O)(=O)c3cccs3)CC2)cc1	ZINC000058013066	195362105	/nfs/dbraw/zinc/36/21/05/195362105.db2.gz	MSDBTLFTGOWPSR-UHFFFAOYSA-N	-1	3	452.602	1.364	50	10		JDCAHM
COC(=O)C=c1[n-]n(-c2ccc(F)cc2)c(=O)c1=C(C)NCCc1ccc(S(N)(=O)=O)cc1	ZINC000009059877	554878635	/nfs/dbraw/zinc/87/86/35/554878635.db2.gz	MGZGGQUQUUVXMR-STZFKDTASA-N	-1	3	474.514	1.845	50	10		JDCAHM
COc1ccc(N2CCN(C(=O)COC(=O)C[N-]S(=O)(=O)/C=C/c3ccc(C)cc3)CC2)cc1	ZINC000009633808	555337974	/nfs/dbraw/zinc/33/79/74/555337974.db2.gz	HLEWJRAOICYGMQ-LFIBNONCSA-N	-1	3	487.578	1.786	50	10		JDCAHM
COc1c2c(cc3c1[C@H](CNC=C1C(=O)[N-]C(=O)N(C4CCCCC4)C1=O)N(C)CC3)OCO2	ZINC000020113354	555651096	/nfs/dbraw/zinc/65/10/96/555651096.db2.gz	OKUUVXMJSOFYQV-NIFLVVHWSA-N	-1	3	470.526	1.838	50	10	biogenic	JDCAHM
O=C1[N-]C(=O)N(c2ccc(I)cc2)C(=O)C1=CNCCN1CCCCC1	ZINC000023468489	556073473	/nfs/dbraw/zinc/07/34/73/556073473.db2.gz	RJCXMOKTPAPZLD-QINSGFPZSA-N	-1	3	468.295	1.833	50	10		JDCAHM
COc1ccc(N2CCN(c3nc(-c4cnc(N5CCN(C)CC5)nc4C)cc(=O)[n-]3)CC2)cc1	ZINC000036235703	569757642	/nfs/dbraw/zinc/75/76/42/569757642.db2.gz	MOZYWCDTVNTQQF-UHFFFAOYSA-N	-1	3	476.585	1.622	50	10		JDCAHM
CCCCN1C(=O)C(=CNC[C@@H]2c3c(cc4c(c3OC)OCO4)CCN2C)C(=O)[N-]C1=S	ZINC000100755802	569768965	/nfs/dbraw/zinc/76/89/65/569768965.db2.gz	XPHVDJOWXHRHGU-YVGNARHYSA-N	-1	3	460.556	1.470	50	10	biogenic	JDCAHM
COc1ccc(N2CCN(Cc3coc([O-])c(CN4CCN(C5CCOCC5)CC4)c3=O)CC2)cc1	ZINC000101373264	569794838	/nfs/dbraw/zinc/79/48/38/569794838.db2.gz	BWURCPYSCMGXHG-UHFFFAOYSA-N	-1	3	498.624	1.973	50	10		JDCAHM
COc1cccc([C@@H]2[NH2+][C@](C)(C(=O)[O-])[C@@H]3C(=O)N(c4ccc(NC(C)=O)cc4)C(=O)[C@@H]23)c1[O-]	ZINC000169777473	569872485	/nfs/dbraw/zinc/87/24/85/569872485.db2.gz	PJDZMWGQPZQPEB-YDSTWLSQSA-N	-1	3	453.451	1.653	50	10		JDCAHM
COc1ccc(N2CCN(CCCNC(=O)C[N-]S(=O)(=O)c3cccs3)CC2)cc1	ZINC000004734419	194394573	/nfs/dbraw/zinc/39/45/73/194394573.db2.gz	IUXDDSWFMMSONV-UHFFFAOYSA-N	-1	3	452.602	1.364	50	10		JDCAHM
CC(=O)O[C@@H]1[C@H](N2CCOCC2)c2c([O-])c(/C=C/C(=O)N3CCOCC3)ccc2OC1(C)C	ZINC000020805077	195228293	/nfs/dbraw/zinc/22/82/93/195228293.db2.gz	HGDOEHXCRQGKOA-QAMVVPEXSA-N	-1	3	460.527	1.740	50	10	biogenic	JDCAHM
COC(=O)C=c1[n-]n(-c2ccc(F)cc2)c(=O)c1=C(C)NCc1ccc(S(N)(=O)=O)cc1	ZINC000009059546	554878405	/nfs/dbraw/zinc/87/84/05/554878405.db2.gz	NZRPXIPKDGXELV-MOSHPQCFSA-N	-1	3	460.487	1.803	50	10		JDCAHM
COc1ccc(N2CCN(c3nc(-c4cnc(N5CCOCC5)nc4C)cc(=O)[n-]3)CC2)cc1	ZINC000036235544	569757610	/nfs/dbraw/zinc/75/76/10/569757610.db2.gz	RXMMWUOZTRBFSL-UHFFFAOYSA-N	-1	3	463.542	1.707	50	10		JDCAHM
COc1cccc([C@@H]2[NH2+][C@](C)(C(=O)[O-])[C@H]3C(=O)N(c4ccc(NC(C)=O)cc4)C(=O)[C@@H]23)c1[O-]	ZINC000245238456	570057534	/nfs/dbraw/zinc/05/75/34/570057534.db2.gz	PJDZMWGQPZQPEB-ZHSNQQFMSA-N	-1	3	453.451	1.653	50	10		JDCAHM
S=C(NN=c1nc(N2CCOCC2)nc(N2CCOCC2)[n-]1)Nc1ccc(Cl)cc1	ZINC000009762058	555487221	/nfs/dbraw/zinc/48/72/21/555487221.db2.gz	WVEJMPLCTSRJIF-UHFFFAOYSA-N	-1	3	450.956	1.512	50	10		JDCAHM
NC(=O)C[C@]1(C(=O)[O-])[NH2+][C@H](c2ccccc2[O-])[C@H]2C(=O)N(c3cccc4ccccc43)C(=O)[C@H]21	ZINC000247705478	570068744	/nfs/dbraw/zinc/06/87/44/570068744.db2.gz	DBYISQBSXCCVQB-HULNYRCFSA-N	-1	3	459.458	1.694	50	10		JDCAHM
CC(=O)O[C@H]1[C@H](N2CCOCC2)c2c([O-])c(/C=C/C(=O)N3CCOCC3)ccc2OC1(C)C	ZINC000020805080	195228320	/nfs/dbraw/zinc/22/83/20/195228320.db2.gz	HGDOEHXCRQGKOA-HFXRWLNHSA-N	-1	3	460.527	1.740	50	10	biogenic	JDCAHM
CC(=O)O[C@H]1[C@@H](N2CCOCC2)c2c([O-])c(/C=C/C(=O)N3CCOCC3)ccc2OC1(C)C	ZINC000020805073	195228390	/nfs/dbraw/zinc/22/83/90/195228390.db2.gz	HGDOEHXCRQGKOA-PIWTZRCISA-N	-1	3	460.527	1.740	50	10	biogenic	JDCAHM
COc1c2c(cc3c1[C@H](CNC=C1C(=O)[N-]C(=S)N(Cc4ccccc4)C1=O)N(C)CC3)OCO2	ZINC000002145597	554066430	/nfs/dbraw/zinc/06/64/30/554066430.db2.gz	ZJTGPMQFTPEPJV-RLGUWMIQSA-N	-1	3	494.573	1.870	50	10		JDCAHM
COC(=O)C=c1[n-]n(-c2ccccc2)c(=O)c1=C(C)NCCc1ccc(S(N)(=O)=O)cc1	ZINC000009059732	554878438	/nfs/dbraw/zinc/87/84/38/554878438.db2.gz	BLSZQFUKBDSMLM-QNGOZBTKSA-N	-1	3	456.524	1.706	50	10		JDCAHM
COc1c2c(cc3c1[C@@H](CNC=C1C(=O)[N-]C(=S)N(Cc4ccccc4)C1=O)N(C)CC3)OCO2	ZINC000019363580	556345364	/nfs/dbraw/zinc/34/53/64/556345364.db2.gz	ZJTGPMQFTPEPJV-UWKDKTGGSA-N	-1	3	494.573	1.870	50	10	biogenic	JDCAHM
NC(=O)C[C@]1(C(=O)[O-])[NH2+][C@H](c2ccccc2[O-])[C@@H]2C(=O)N(c3cccc4ccccc43)C(=O)[C@@H]21	ZINC000169712750	569871584	/nfs/dbraw/zinc/87/15/84/569871584.db2.gz	DBYISQBSXCCVQB-YCFYUYSTSA-N	-1	3	459.458	1.694	50	10		JDCAHM
O=C1[N-]C(=O)N(c2ccc(I)cc2)C(=O)C1=CNCCN1CCCCC1	ZINC000002375220	554173074	/nfs/dbraw/zinc/17/30/74/554173074.db2.gz	RJCXMOKTPAPZLD-NTCAYCPXSA-N	-1	3	468.295	1.833	50	10		JDCAHM
CCOc1ccc(NC(=S)NN=c2nc(N3CCOCC3)nc(N3CCOCC3)[n-]2)cc1	ZINC000009708811	555433991	/nfs/dbraw/zinc/43/39/91/555433991.db2.gz	VVZSYQLYCIPVSZ-UHFFFAOYSA-N	-1	3	460.564	1.257	50	10		JDCAHM