smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
COCCNC(=O)C(=O)NC[C@H](c1ccc2c(c1)CCN2C)[NH+]1CCCC1	ZINC000008964061	206218673	/nfs/dbraw/zinc/21/86/73/206218673.db2.gz	PXHSVJRNOLCKKA-GOSISDBHSA-N	1	0	374.485	0.695	50	10		FCCARO
COc1ccc(N2CC[NH+](C[C@H](O)CN(C)CC(=O)N(C)C)CC2)cc1	ZINC000095466758	132211584	/nfs/dbraw/zinc/21/15/84/132211584.db2.gz	YBVZYRZJCGMCEK-QGZVFWFLSA-N	1	0	364.490	0.198	50	10		FCCARO
CCN1CCO[C@H](C(=O)NCc2ccc(N3CC[NH2+]CC3)c(F)c2)C1	ZINC000237014144	132245421	/nfs/dbraw/zinc/24/54/21/132245421.db2.gz	CJEMSWGFTMIRMT-KRWDZBQOSA-N	1	0	350.438	0.572	50	10		FCCARO
COCCNC(=O)C(=O)NC[C@@H](c1ccc2c(c1)CCCN2C)[NH+](C)C	ZINC000013008562	487561250	/nfs/dbraw/zinc/56/12/50/487561250.db2.gz	KTBLVPRBVGUMBO-KRWDZBQOSA-N	1	0	362.474	0.551	50	10		FCCARO
NC(=O)N1CCC[C@H](C(=O)NCc2ccc(N3CC[NH2+]CC3)c(F)c2)C1	ZINC000237898491	488457715	/nfs/dbraw/zinc/45/77/15/488457715.db2.gz	KQJVYEWALQMQOJ-AWEZNQCLSA-N	1	0	363.437	0.642	50	10		FCCARO
CCS(=O)(=O)NC[C@@H](c1ccc(N(C)C)cc1)N1CC[NH+](C)CC1	ZINC000022589450	487622289	/nfs/dbraw/zinc/62/22/89/487622289.db2.gz	TXQNZJMGIHLVNA-KRWDZBQOSA-N	1	0	354.520	0.980	50	10		FCCARO
CC1=NN(c2ccc([N+](=O)[O-])cc2)C(=O)C1=CNCCN1CC[NH2+]CC1	ZINC000100149280	488494178	/nfs/dbraw/zinc/49/41/78/488494178.db2.gz	NYNLQPZPCYLYJA-FOWTUZBSSA-N	1	0	358.402	0.696	50	10		FCCARO
CO[C@@H]1CS(=O)(=O)C[C@H]1[NH2+]C1CCN(c2ccc3c(c2)OCO3)CC1	ZINC000670460373	493569988	/nfs/dbraw/zinc/56/99/88/493569988.db2.gz	XGLPBUBRWWFCBU-RHSMWYFYSA-N	1	0	368.455	0.786	50	10		FCCARO
CC(=O)N1CSC[C@@H]1C(=O)NCc1ccc(N2CC[NH2+]CC2)c(F)c1	ZINC000236819379	132231185	/nfs/dbraw/zinc/23/11/85/132231185.db2.gz	RZFOJVOHVMVHEW-MRXNPFEDSA-N	1	0	366.462	0.773	50	10		FCCARO
CC(=O)N1CC[N@@H+](C2CCN(c3ccc4c(c3)OCO4)CC2)C[C@@H](O)C1	ZINC000091770723	132203755	/nfs/dbraw/zinc/20/37/55/132203755.db2.gz	LWQCMZZFHSQQSR-KRWDZBQOSA-N	1	0	361.442	0.909	50	10		FCCARO
Cc1ccccc1N1C(=O)[N-]C(=O)C(=CNCCN2CCOCC2)C1=O	ZINC000100764071	132233196	/nfs/dbraw/zinc/23/31/96/132233196.db2.gz	MNDHSHLBMIMXGH-WYMLVPIESA-N	1	0	358.398	0.384	50	10		FCCARO
COc1ccc(N2CCN(c3c(=O)c(=O)c3NCCC[NH+](C)C)CC2)cc1	ZINC000218233949	524434133	/nfs/dbraw/zinc/43/41/33/524434133.db2.gz	SMVVKEYTWKACAP-UHFFFAOYSA-N	1	0	372.469	0.981	50	10		FCCARO
COc1ccc(N2CCC([NH2+][C@@H]3COCC[C@@H]3OCC(N)=O)CC2)cc1	ZINC000222523916	536670354	/nfs/dbraw/zinc/67/03/54/536670354.db2.gz	DMNOAZHFSRNNCY-MSOLQXFVSA-N	1	0	363.458	0.913	50	10		FCCARO
CN1CCc2cc([C@@H](CNC(=O)C(=O)NC[C@H]3CCCO3)[NH+](C)C)ccc21	ZINC000022733846	206394369	/nfs/dbraw/zinc/39/43/69/206394369.db2.gz	PCESVYKZJCSVIT-SJLPKXTDSA-N	1	0	374.485	0.693	50	10		FCCARO
COc1cccc(N2C(=O)[N-]C(=O)C(=CNCCN3CCOCC3)C2=O)c1	ZINC000100778296	132233148	/nfs/dbraw/zinc/23/31/48/132233148.db2.gz	XTQKYRDKBQEKBZ-NTCAYCPXSA-N	1	0	374.397	0.084	50	10		FCCARO
OC[C@@H]1O[C@H](O)[C@H](Nc2c3ccccc3[nH+]c3ccccc32)[C@H](O)[C@H]1O	ZINC000247841752	527600094	/nfs/dbraw/zinc/60/00/94/527600094.db2.gz	FQKYLFKYEXZAGH-HXFGRODQSA-N	1	0	356.378	0.600	50	10	biogenic	FCCARO
CN1CCc2cc([C@H](CNC(=O)C(=O)NC[C@H]3CCCO3)[NH+](C)C)ccc21	ZINC000022733843	487623486	/nfs/dbraw/zinc/62/34/86/487623486.db2.gz	PCESVYKZJCSVIT-AEFFLSMTSA-N	1	0	374.485	0.693	50	10		FCCARO
CN(C)c1ccc([C@@H](CNC(=O)C(=O)NC2CC2)N2CC[NH+](C)CC2)cc1	ZINC000022594330	487622049	/nfs/dbraw/zinc/62/20/49/487622049.db2.gz	OZJNFJCOLNTBTC-GOSISDBHSA-N	1	0	373.501	0.436	50	10		FCCARO
NC(=O)N1CCC[C@@H](C(=O)NCc2ccc(N3CC[NH2+]CC3)c(F)c2)C1	ZINC000237898409	488457587	/nfs/dbraw/zinc/45/75/87/488457587.db2.gz	KQJVYEWALQMQOJ-CQSZACIVSA-N	1	0	363.437	0.642	50	10		FCCARO
CC[C@H](C)N1C(=O)C(=CNCCC[NH+]2CCOCC2)C(=O)NC1=S	ZINC000020329423	487609409	/nfs/dbraw/zinc/60/94/09/487609409.db2.gz	LTOAQTAJQIWMPI-OWRWYXLESA-N	1	0	354.476	0.224	50	10		FCCARO
NC(=O)c1ccc(C(=O)NCc2ccc(N3CC[NH2+]CC3)c(F)c2)nc1	ZINC000237744674	132248617	/nfs/dbraw/zinc/24/86/17/132248617.db2.gz	MXSRXNSDKKNZDU-UHFFFAOYSA-N	1	0	357.389	0.659	50	10		FCCARO
CCN1CCO[C@@H](C(=O)NCc2ccc(N3CC[NH2+]CC3)c(F)c2)C1	ZINC000237013940	132245438	/nfs/dbraw/zinc/24/54/38/132245438.db2.gz	CJEMSWGFTMIRMT-QGZVFWFLSA-N	1	0	350.438	0.572	50	10		FCCARO
OC[C@@H]1O[C@H](O)[C@H](Nc2c3ccccc3[nH+]c3ccccc32)[C@H](O)[C@@H]1O	ZINC000005685481	487490669	/nfs/dbraw/zinc/49/06/69/487490669.db2.gz	FQKYLFKYEXZAGH-DZRGKWQISA-N	1	0	356.378	0.600	50	10	biogenic	FCCARO
CC(=O)N1CSC[C@H]1C(=O)NCc1ccc(N2CC[NH2+]CC2)c(F)c1	ZINC000236820755	132231512	/nfs/dbraw/zinc/23/15/12/132231512.db2.gz	RZFOJVOHVMVHEW-INIZCTEOSA-N	1	0	366.462	0.773	50	10		FCCARO
C[NH+](C)CCCNC=C1C(=O)NC(=S)N(Cc2ccc(F)cc2)C1=O	ZINC000002595214	487470408	/nfs/dbraw/zinc/47/04/08/487470408.db2.gz	VCEAOVFAGZGPRG-GXDHUFHOSA-N	1	0	364.446	0.994	50	10		FCCARO
COCCNC(=O)C(=O)NC[C@@H](c1ccc(N(C)C)cc1)[NH+]1CCCC1	ZINC000005340703	487487415	/nfs/dbraw/zinc/48/74/15/487487415.db2.gz	AGHOIVBUEMFPTL-KRWDZBQOSA-N	1	0	362.474	0.768	50	10		FCCARO
CCS(=O)(=O)NC[C@H](c1ccc(N(C)C)cc1)N1CC[NH+](C)CC1	ZINC000022589455	487621711	/nfs/dbraw/zinc/62/17/11/487621711.db2.gz	TXQNZJMGIHLVNA-QGZVFWFLSA-N	1	0	354.520	0.980	50	10		FCCARO
CCNC(=O)C(=O)NC[C@H](c1ccc2c(c1)CCN2C)N1CC[NH+](C)CC1	ZINC000022734453	487623226	/nfs/dbraw/zinc/62/32/26/487623226.db2.gz	UJGJUSNQLORDPI-GOSISDBHSA-N	1	0	373.501	0.220	50	10		FCCARO
COc1ccc(N2CCN(C(=O)CC[NH+]3CCC(C(N)=O)CC3)CC2)cc1	ZINC000036394036	487801894	/nfs/dbraw/zinc/80/18/94/487801894.db2.gz	USJOMKZEBMHYFV-UHFFFAOYSA-N	1	0	374.485	0.931	50	10		FCCARO
COCCNC(=O)C(=O)NC[C@H](c1ccc2c(c1)CCCN2C)[NH+](C)C	ZINC000013008559	132865658	/nfs/dbraw/zinc/86/56/58/132865658.db2.gz	KTBLVPRBVGUMBO-QGZVFWFLSA-N	1	0	362.474	0.551	50	10		FCCARO
C[NH+](C)CCNC=C1C(=O)NC(=S)N(Cc2ccc(F)cc2)C1=O	ZINC000002590203	487470340	/nfs/dbraw/zinc/47/03/40/487470340.db2.gz	MUOJOBMIRTXASH-UKTHLTGXSA-N	1	0	350.419	0.604	50	10		FCCARO
COc1ccc(N2CC[NH+](C[C@@H](O)CN(C)CC(=O)N(C)C)CC2)cc1	ZINC000095466757	536698306	/nfs/dbraw/zinc/69/83/06/536698306.db2.gz	YBVZYRZJCGMCEK-KRWDZBQOSA-N	1	0	364.490	0.198	50	10		FCCARO
CC(=O)N1CC[N@@H+](C2CCN(c3ccc4c(c3)OCO4)CC2)C[C@H](O)C1	ZINC000091770721	132203808	/nfs/dbraw/zinc/20/38/08/132203808.db2.gz	LWQCMZZFHSQQSR-QGZVFWFLSA-N	1	0	361.442	0.909	50	10		FCCARO
O=C(NC1CC1)[C@H]1C[N@@H+](C2CCN(c3ccc4c(c3)OCO4)CC2)CCN1	ZINC000072164624	136143434	/nfs/dbraw/zinc/14/34/34/136143434.db2.gz	KORBAILPIRYYEG-QGZVFWFLSA-N	1	0	372.469	0.937	50	10		FCCARO
CC1=CC(=O)C2N(C=NN2CC(=O)N=[N+]=Cc2cccc([N+](=O)[O-])c2)N1	ZINC000334157298	210154613	/nfs/dbraw/zinc/15/46/13/210154613.db2.gz	XYBYANHVRWJQHS-UHFFFAOYSA-P	1	0	357.330	0.211	50	10		FCCARO
O=C1[N-]C(=O)N(c2ccccc2F)C(=O)C1=CNCCN1CCOCC1	ZINC000100781683	132233137	/nfs/dbraw/zinc/23/31/37/132233137.db2.gz	LUBHSASGXXGQIV-VAWYXSNFSA-N	1	0	362.361	0.214	50	10		FCCARO
OC[C@@H]1O[C@H](O)[C@H](Nc2c3ccccc3[nH+]c3ccccc32)[C@@H](O)[C@H]1O	ZINC000247841761	527600311	/nfs/dbraw/zinc/60/03/11/527600311.db2.gz	FQKYLFKYEXZAGH-YYTXDEJISA-N	1	0	356.378	0.600	50	10	biogenic	FCCARO
COCCNC(=O)C(=O)NC[C@@H](c1ccc2c(c1)CCN2C)[NH+]1CCCC1	ZINC000008964062	487521958	/nfs/dbraw/zinc/52/19/58/487521958.db2.gz	PXHSVJRNOLCKKA-SFHVURJKSA-N	1	0	374.485	0.695	50	10		FCCARO
CN1CCc2cc([C@H](CNC(=O)C(=O)NC[C@@H]3CCCO3)[NH+](C)C)ccc21	ZINC000008963932	487522030	/nfs/dbraw/zinc/52/20/30/487522030.db2.gz	PCESVYKZJCSVIT-WMZOPIPTSA-N	1	0	374.485	0.693	50	10		FCCARO
CN(C)CC[N@H+](C)C[C@@H]1CN(C(=O)c2cccc(O)c2O)C[C@@H]1CO	ZINC000091643884	524061123	/nfs/dbraw/zinc/06/11/23/524061123.db2.gz	RCJCCPJLJAOSBN-ZIAGYGMSSA-N	1	0	351.447	0.272	50	10		FCCARO
CN1C(=O)C(=CNC2CC[NH+](Cc3ccccc3)CC2)C(=O)NC1=S	ZINC000019995928	211262946	/nfs/dbraw/zinc/26/29/46/211262946.db2.gz	LGXGJXPGJHYTCZ-RVDMUPIBSA-N	1	0	358.467	0.998	50	10		FCCARO
COc1ccc(N2CCN(C(=O)C[NH2+][C@H](C(N)=O)C(C)(C)C)CC2)cc1	ZINC000072308966	136144075	/nfs/dbraw/zinc/14/40/75/136144075.db2.gz	VWDSPEUPAJPAOK-QGZVFWFLSA-N	1	0	362.474	0.833	50	10		FCCARO
CCNC(=O)C(=O)NC[C@@H](c1ccc(N(C)C)cc1)N1CC[NH+](C)CC1	ZINC000022594304	220391404	/nfs/dbraw/zinc/39/14/04/220391404.db2.gz	ZFFXFSMWKFYHGV-KRWDZBQOSA-N	1	0	361.490	0.293	50	10		FCCARO
OC[C@@H]1O[C@H](O)[C@H](Nc2c3ccccc3[nH+]c3ccccc32)[C@@H](O)[C@@H]1O	ZINC000005685482	487491108	/nfs/dbraw/zinc/49/11/08/487491108.db2.gz	FQKYLFKYEXZAGH-IJCBKZNRSA-N	1	0	356.378	0.600	50	10	biogenic	FCCARO
Cc1nc(S(=O)(=O)NCc2ccc(N3CC[NH2+]CC3)c(F)c2)cn1C	ZINC000237777858	132248561	/nfs/dbraw/zinc/24/85/61/132248561.db2.gz	VDBLTVKXFILANP-UHFFFAOYSA-N	1	0	367.450	0.756	50	10		FCCARO
C[NH+](C)CCCNC=C1C(=O)[N-]C(=S)N(c2ccc(F)cc2)C1=O	ZINC000002365103	132383359	/nfs/dbraw/zinc/38/33/59/132383359.db2.gz	QIGRVNGHQLMYNG-JLHYYAGUSA-N	1	0	350.419	0.999	50	10		FCCARO
CC[C@@H](C)N1C(=O)C(=CNCCC[NH+]2CCOCC2)C(=O)NC1=S	ZINC000020329418	522104166	/nfs/dbraw/zinc/10/41/66/522104166.db2.gz	LTOAQTAJQIWMPI-RVROTUBLSA-N	1	0	354.476	0.224	50	10		FCCARO
CCNC(=O)C(=O)NC[C@@H](c1ccc2c(c1)CCN2C)N1CC[NH+](C)CC1	ZINC000022734456	220395342	/nfs/dbraw/zinc/39/53/42/220395342.db2.gz	UJGJUSNQLORDPI-SFHVURJKSA-N	1	0	373.501	0.220	50	10		FCCARO
CN1CCc2cc([C@@H](CNC(=O)C(=O)NC[C@@H]3CCCO3)[NH+](C)C)ccc21	ZINC000008963931	487522495	/nfs/dbraw/zinc/52/24/95/487522495.db2.gz	PCESVYKZJCSVIT-FUHWJXTLSA-N	1	0	374.485	0.693	50	10		FCCARO
CC[C@@H]1NC(=O)[C@@H]2C[C@H]([NH2+]Cc3ccc(OC)c(COC)c3)CN2C1=O	ZINC000014742427	1183131686	/nfs/dbraw/zinc/13/16/86/1183131686.db2.gz	XHZXHDRMVQSINR-JYJNAYRXSA-N	1	0	361.442	0.809	50	10		FCCARO
CN(C)c1ccc([C@H](CNC(=O)C(=O)NC2CC2)N2CC[NH+](C)CC2)cc1	ZINC000022594324	220391739	/nfs/dbraw/zinc/39/17/39/220391739.db2.gz	OZJNFJCOLNTBTC-SFHVURJKSA-N	1	0	373.501	0.436	50	10		FCCARO
CCNC(=O)C(=O)NC[C@H](c1ccc(N(C)C)cc1)N1CC[NH+](C)CC1	ZINC000022594309	220391567	/nfs/dbraw/zinc/39/15/67/220391567.db2.gz	ZFFXFSMWKFYHGV-QGZVFWFLSA-N	1	0	361.490	0.293	50	10		FCCARO
O=C1NCCNC12CC[NH+](C1CCN(c3ccc4c(c3)OCO4)CC1)CC2	ZINC000067770473	221283164	/nfs/dbraw/zinc/28/31/64/221283164.db2.gz	BRNPAWPSTSDBMR-UHFFFAOYSA-N	1	0	372.469	0.938	50	10		FCCARO
COCCNC(=O)C(=O)NC[C@H](c1ccc(N(C)C)cc1)[NH+]1CCCC1	ZINC000005340698	487487935	/nfs/dbraw/zinc/48/79/35/487487935.db2.gz	AGHOIVBUEMFPTL-QGZVFWFLSA-N	1	0	362.474	0.768	50	10		FCCARO
CCCCN1C(=O)C(=CNCCC[NH+]2CCOCC2)C(=O)NC1=S	ZINC000020289360	520554104	/nfs/dbraw/zinc/55/41/04/520554104.db2.gz	QOFYADVGKNHHPB-OUKQBFOZSA-N	1	0	354.476	0.226	50	10		FCCARO
CN(C)S(=O)(=O)CC[NH2+]C1CCN(c2ccc3c(c2)OCO3)CC1	ZINC000067712900	221273878	/nfs/dbraw/zinc/27/38/78/221273878.db2.gz	DSKVNECEDZRJJR-UHFFFAOYSA-N	1	0	355.460	0.865	50	10		FCCARO
COc1ccc(N2CCN(c3c(=O)c(=O)c3NCC[NH+](C)C)CC2)cc1	ZINC000218397960	524435465	/nfs/dbraw/zinc/43/54/65/524435465.db2.gz	MRWITJIFFSPQGC-UHFFFAOYSA-N	1	0	358.442	0.591	50	10		FCCARO
CN1C(=O)C(=CNCCN2CC[NH2+]CC2)C(=O)N(c2ccccc2)C1=S	ZINC000020023830	487607992	/nfs/dbraw/zinc/60/79/92/487607992.db2.gz	JIBUADODHWWVGY-FYWRMAATSA-N	1	0	373.482	0.155	50	10		FCCARO
CC1=CC(=O)C2N(C=NN2CC(=O)N=[N+]=Cc2ccc3c(c2)OCO3)N1	ZINC000334158882	489267373	/nfs/dbraw/zinc/26/73/73/489267373.db2.gz	DEKBFGXPCBTEDI-UHFFFAOYSA-P	1	0	356.342	0.031	50	10		FCCARO
COc1ccc(N2CCN(C(=O)c3cn(CC[NH3+])nn3)CC2(C)C)cc1	ZINC000091818398	536689615	/nfs/dbraw/zinc/68/96/15/536689615.db2.gz	NPFZBBIQKWUHHE-UHFFFAOYSA-N	1	0	358.446	0.986	50	10		FCCARO
O=C(NC1CC1)[C@@H]1C[N@@H+](C2CCN(c3ccc4c(c3)OCO4)CC2)CCN1	ZINC000072164623	136143566	/nfs/dbraw/zinc/14/35/66/136143566.db2.gz	KORBAILPIRYYEG-KRWDZBQOSA-N	1	0	372.469	0.937	50	10		FCCARO