smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
COc1cccc2c1nc1c(C(=O)NCCN(C)C)cccc1c2Nc1cc(N)cc(CO)c1	ZINC000027524465	563045388	/nfs/dbraw/zinc/04/53/88/563045388.db2.gz	HRNSJWPFXAQDHW-UHFFFAOYSA-N	0	3	459.550	3.506	1	10		JHCFHN
O=C(Cc1ccc([O-])c(CN2CCC([NH+]3CCCCC3)CC2)c1)OC[C@@H]1COc2ccccc2O1	ZINC000026504063	563029403	/nfs/dbraw/zinc/02/94/03/563029403.db2.gz	SBUMWMBXJVXBJT-DEOSSOPVSA-N	0	3	480.605	3.768	1	10		JHCFHN
CS(=O)(=O)Nc1ccc(Nc2c3ccccc3nc3ccccc32)c(NS(C)(=O)=O)c1	ZINC000026940415	563037773	/nfs/dbraw/zinc/03/77/73/563037773.db2.gz	MQUVRZDCYJUOMD-UHFFFAOYSA-N	0	3	456.549	3.875	1	10		JHCFHN
COc1cc(NS(C)(=O)=O)ccc1Nc1c2ccccc2nc2c(CCC(N)=O)cccc21	ZINC000028007346	563054633	/nfs/dbraw/zinc/05/46/33/563054633.db2.gz	SOAUOAPWHWHESP-UHFFFAOYSA-N	0	3	464.547	3.930	1	10		JHCFHN
COc1cccc2c1ccc1nc3cc(Br)cc(C(=O)NCCN(C)C)c3nc12	ZINC000027867775	563052433	/nfs/dbraw/zinc/05/24/33/563052433.db2.gz	RJMGRPQFLUOHMP-UHFFFAOYSA-N	0	3	453.340	3.999	1	10		JHCFHN
CO[C@@]12C[C@@H](COC(=O)c3cncc(Br)c3)CN(C)[C@H]1Cc1cn(C)c3cccc2c13	ZINC000008035407	562938817	/nfs/dbraw/zinc/93/88/17/562938817.db2.gz	YSEXMKHXIOCEJA-OECQAKIHSA-N	0	3	484.394	3.911	1	10		JHCFHN
CS(=O)(=O)Nc1ccc(NS(C)(=O)=O)c(Nc2c3ccccc3nc3ccccc32)c1	ZINC000026935924	563037486	/nfs/dbraw/zinc/03/74/86/563037486.db2.gz	AGHIHPUCCWCIKU-UHFFFAOYSA-N	0	3	456.549	3.875	1	10		JHCFHN
CCOC(=O)[C@H]1Cc2cc(C(=O)c3cc(CN(C)C)c([O-])c(C[NH+](C)C)c3)c(Cl)c(Cl)c2O1	ZINC000027654343	563048970	/nfs/dbraw/zinc/04/89/70/563048970.db2.gz	PFDNCUMXCANXLM-GOSISDBHSA-N	0	3	495.403	3.920	1	10		JHCFHN
O=c1cccc2n1C[C@H]1C[C@@H]2C[N@H+](Cc2cc3c(cc2[O-])OC[C@H]2c4cc5c(cc4O[C@@H]32)OCO5)C1	ZINC000059589174	560082440	/nfs/dbraw/zinc/08/24/40/560082440.db2.gz	LQAUBEXTCPPEEH-AIQFOMFISA-N	0	3	486.524	3.512	1	10	biogenic,in-vitro	JHCFHN
O=c1cccc2n1C[C@H]1C[C@@H]2C[N@@H+](Cc2cc3c(cc2[O-])OC[C@H]2c4cc5c(cc4O[C@@H]32)OCO5)C1	ZINC000059589174	560082441	/nfs/dbraw/zinc/08/24/41/560082441.db2.gz	LQAUBEXTCPPEEH-AIQFOMFISA-N	0	3	486.524	3.512	1	10	biogenic,in-vitro	JHCFHN
O=C(Cc1ccc([O-])c(CN2CCC([NH+]3CCCCC3)CC2)c1)OC[C@H]1COc2ccccc2O1	ZINC000026504068	563029407	/nfs/dbraw/zinc/02/94/07/563029407.db2.gz	SBUMWMBXJVXBJT-XMMPIXPASA-N	0	3	480.605	3.768	1	10		JHCFHN
O=c1ccc(-n2ccc3ccccc32)nn1CCCCN1CCN(c2ccc3c(c2)OCCO3)CC1	ZINC000040949643	563159246	/nfs/dbraw/zinc/15/92/46/563159246.db2.gz	UAXRSLBOYVFMKT-UHFFFAOYSA-N	0	3	485.588	3.561	1	10		JHCFHN
CN1CCN(C(=O)c2cccc3c2nc2ccccc2c3NCCn2nnc3ccccc32)CC1	ZINC000045322877	563188661	/nfs/dbraw/zinc/18/86/61/563188661.db2.gz	UEJAWAWNXOFCTB-UHFFFAOYSA-N	0	3	465.561	3.632	1	10		JHCFHN
CCN(CC)CCC(=O)Nc1cccc2c1C(=O)c1c(NC(=O)CCN(CC)CC)cccc1C2=O	ZINC000004393910	562933319	/nfs/dbraw/zinc/93/33/19/562933319.db2.gz	DHHZSQSAPLVDAV-UHFFFAOYSA-N	0	3	492.620	3.803	1	10		JHCFHN
CCN(CC)CCC(=O)Nc1cccc2c1C(=O)c1cccc(NC(=O)CCN(CC)CC)c1C2=O	ZINC000013556209	562973735	/nfs/dbraw/zinc/97/37/35/562973735.db2.gz	VJLWMFJSEUYNRS-UHFFFAOYSA-N	0	3	492.620	3.803	1	10	in-vitro	JHCFHN
CS(=O)(=O)Nc1cc(Nc2c3ccccc3nc3ccccc32)cc(NS(C)(=O)=O)c1	ZINC000026841824	563036833	/nfs/dbraw/zinc/03/68/33/563036833.db2.gz	QJLLDPNASWOGGX-UHFFFAOYSA-N	0	3	456.549	3.875	1	10		JHCFHN
COc1cc(NS(C)(=O)=O)ccc1Nc1c2ccccc2nc2cc(CCC(N)=O)ccc21	ZINC000026848063	563037189	/nfs/dbraw/zinc/03/71/89/563037189.db2.gz	XLCCPXTWIWYAFI-UHFFFAOYSA-N	0	3	464.547	3.930	1	10		JHCFHN
Cc1csc2c1c(NCCN(C)C)c1c(c2NCCN(C)C)C(=O)c2ccccc2C1=O	ZINC000040395756	563139413	/nfs/dbraw/zinc/13/94/13/563139413.db2.gz	FXWJBUAKZXGVFQ-UHFFFAOYSA-N	0	3	450.608	3.932	1	10		JHCFHN
CCN(CC)CCC(=O)Nc1ccc2c(c1)C(=O)c1cc(NC(=O)CCN(CC)CC)ccc1C2=O	ZINC000013556232	562973751	/nfs/dbraw/zinc/97/37/51/562973751.db2.gz	UPPKLCJYYBGNGM-UHFFFAOYSA-N	0	3	492.620	3.803	1	10		JHCFHN
CN(C)CCNC(=O)c1ccc2c(c1)nc1ccccc1c2NCCn1nnc2ccccc21	ZINC000045245275	563181630	/nfs/dbraw/zinc/18/16/30/563181630.db2.gz	ZTMLDUOGJFYWLS-UHFFFAOYSA-N	0	3	453.550	3.536	1	10		JHCFHN
CCN(CC)CCC(=O)Nc1ccc(NC(=O)CCN(CC)CC)c2c1C(=O)c1ccccc1C2=O	ZINC000013556198	562973718	/nfs/dbraw/zinc/97/37/18/562973718.db2.gz	JPSOGISUVUIHFC-UHFFFAOYSA-N	0	3	492.620	3.803	1	10		JHCFHN
CN(C)CCNC(=O)c1ccc(Cl)c2c1nc1ccccc1c2Nc1ccc(S(N)(=O)=O)cc1	ZINC000005616068	562934489	/nfs/dbraw/zinc/93/44/89/562934489.db2.gz	NBJBYEWUDQCCEY-UHFFFAOYSA-N	0	3	498.008	3.724	1	10		JHCFHN
CN1CCN(C(=O)c2ccc3c(c2)nc2ccccc2c3NCCn2nnc3ccccc32)CC1	ZINC000045245010	563181526	/nfs/dbraw/zinc/18/15/26/563181526.db2.gz	YAIBPFDYPYBECE-UHFFFAOYSA-N	0	3	465.561	3.632	1	10		JHCFHN
CC1=C(C(=O)Nc2cccc([N+](=O)[O-])c2)[C@@H](c2ccc(O)cc2O)NC(=NCc2ccccc2)N1	ZINC000049046734	563199408	/nfs/dbraw/zinc/19/94/08/563199408.db2.gz	IEDLVLMGPKSJGC-HSZRJFAPSA-N	0	3	473.489	3.709	1	10		JHCFHN
CCOC(=O)[C@@H]1Cc2cc(C(=O)c3cc(CN(C)C)c([O-])c(C[NH+](C)C)c3)c(Cl)c(Cl)c2O1	ZINC000027654339	563048927	/nfs/dbraw/zinc/04/89/27/563048927.db2.gz	PFDNCUMXCANXLM-SFHVURJKSA-N	0	3	495.403	3.920	1	10		JHCFHN
CS(=O)(=O)Nc1ccc(Nc2c3ccccc3nc3ccccc32)cc1NS(C)(=O)=O	ZINC000026935309	563037484	/nfs/dbraw/zinc/03/74/84/563037484.db2.gz	ORYSLIJFNLZZIT-UHFFFAOYSA-N	0	3	456.549	3.875	1	10		JHCFHN
CC(C)N1C[C@@H]([NH2+]Cc2ccccc2[O-])C[C@H]1C(=O)N1CCN(c2cccc(C(F)(F)F)c2)CC1	ZINC000022911687	563017365	/nfs/dbraw/zinc/01/73/65/563017365.db2.gz	FVQYUHLHTDJVFH-GMAHTHKFSA-N	0	3	490.570	3.701	1	10		JHCFHN
O=C1c2cc(OCCN3CCCC3)ccc2-c2c1c1ccccc1c(=O)n2CCN1CCCC1	ZINC000040420378	563141322	/nfs/dbraw/zinc/14/13/22/563141322.db2.gz	WDDMSUFVNJCZOG-UHFFFAOYSA-N	0	3	457.574	3.783	1	10		JHCFHN
CN(C)CCNC(=O)c1cccc2c1nc1ccccc1c2NCCn1nnc2ccccc21	ZINC000045253750	563182285	/nfs/dbraw/zinc/18/22/85/563182285.db2.gz	MHEYGFWAUSTGAR-UHFFFAOYSA-N	0	3	453.550	3.536	1	10		JHCFHN
CC1=C(C(=O)Nc2cccc([N+](=O)[O-])c2)[C@H](c2ccc(O)cc2O)NC(=NCc2ccccc2)N1	ZINC000049046730	563199464	/nfs/dbraw/zinc/19/94/64/563199464.db2.gz	IEDLVLMGPKSJGC-QHCPKHFHSA-N	0	3	473.489	3.709	1	10		JHCFHN
O=c1cccc2n1C[C@H]1C[C@@H]2C[N@H+](Cc2c([O-])ccc3c2OC[C@H]2c4cc5c(cc4O[C@@H]32)OCO5)C1	ZINC000059587555	560082798	/nfs/dbraw/zinc/08/27/98/560082798.db2.gz	JXSLKTOGVPMPCS-AIQFOMFISA-N	0	3	486.524	3.512	1	10	biogenic,in-vitro	JHCFHN
O=c1cccc2n1C[C@H]1C[C@@H]2C[N@@H+](Cc2c([O-])ccc3c2OC[C@H]2c4cc5c(cc4O[C@@H]32)OCO5)C1	ZINC000059587555	560082799	/nfs/dbraw/zinc/08/27/99/560082799.db2.gz	JXSLKTOGVPMPCS-AIQFOMFISA-N	0	3	486.524	3.512	1	10	biogenic,in-vitro	JHCFHN
COc1cc(NS(=O)(=O)OC)ccc1Nc1c2ccccc2nc2c(CCC(N)=O)cccc21	ZINC000026842687	563036940	/nfs/dbraw/zinc/03/69/40/563036940.db2.gz	DOMWCXZERHZTHE-UHFFFAOYSA-N	0	3	480.546	3.861	1	10		JHCFHN
CCN(CC)CCC(=O)Nc1ccc2c(c1)C(=O)c1ccc(NC(=O)CCN(CC)CC)cc1C2=O	ZINC000005842034	562935513	/nfs/dbraw/zinc/93/55/13/562935513.db2.gz	LYHXLJHYOVPSQN-UHFFFAOYSA-N	0	3	492.620	3.803	1	10		JHCFHN