smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CC[C@H]([NH2+][C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)NCC[NH+]1CCCC1)C(=O)NC)[P@](=O)([O-])O	ZINC000003927335	562930028	/nfs/dbraw/zinc/93/00/28/562930028.db2.gz	JJXNAUYKULSHCX-XYJFISCASA-N	1	2	477.543	-0.263	1	0		JBAFLO
CC[C@H]([NH2+][C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)NCC[NH+]1CCCC1)C(=O)NC)[P@@](=O)([O-])O	ZINC000003927335	562930026	/nfs/dbraw/zinc/93/00/26/562930026.db2.gz	JJXNAUYKULSHCX-XYJFISCASA-N	1	2	477.543	-0.263	1	0		JBAFLO
C[NH+](C)CCOCCOC(=O)c1cccc(S(=O)(=O)Nc2nnc(S(N)(=O)=O)s2)c1	ZINC000013537517	562972756	/nfs/dbraw/zinc/97/27/56/562972756.db2.gz	VICPJUSXWWJNBZ-UHFFFAOYSA-N	1	2	479.562	-0.279	1	0		JBAFLO
C[NH+](C)CCOCCOC(=O)c1ccc(S(=O)(=O)Nc2nnc(S(N)(=O)=O)s2)cc1	ZINC000013537533	562972785	/nfs/dbraw/zinc/97/27/85/562972785.db2.gz	AVCFYGNSQWJCRG-UHFFFAOYSA-N	1	2	479.562	-0.279	1	0		JBAFLO
C[C@@H](C[NH+](C)C)OC(=O)c1cccc(S(=O)(=O)/N=c2/sc(S(N)(=O)=O)nn2C)c1	ZINC000013537544	562972779	/nfs/dbraw/zinc/97/27/79/562972779.db2.gz	OXSZPKWHXPJDKU-ATQDMBCPSA-N	1	2	463.563	-0.475	1	0		JBAFLO
C[C@H](C[NH+](C)C)OC(=O)c1cccc(S(=O)(=O)/N=c2/sc(S(N)(=O)=O)nn2C)c1	ZINC000013537547	562972761	/nfs/dbraw/zinc/97/27/61/562972761.db2.gz	OXSZPKWHXPJDKU-QELLABBSSA-N	1	2	463.563	-0.475	1	0		JBAFLO
CC[NH+](CC)CCNC(=O)c1cccc(S(=O)(=O)/N=c2/sc(S(N)(=O)=O)nn2C)c1	ZINC000013537553	562972750	/nfs/dbraw/zinc/97/27/50/562972750.db2.gz	MIQBEZQTOUCHMZ-HMMYKYKNSA-N	1	2	476.606	-0.510	1	0		JBAFLO
C[C@@H](C[NH+](C)C)OC(=O)c1ccc(S(=O)(=O)/N=c2/sc(S(N)(=O)=O)nn2C)cc1	ZINC000013537565	562972746	/nfs/dbraw/zinc/97/27/46/562972746.db2.gz	NGGIJEYOMPYIIW-ATQDMBCPSA-N	1	2	463.563	-0.475	1	0		JBAFLO
C[C@H](C[NH+](C)C)OC(=O)c1ccc(S(=O)(=O)/N=c2/sc(S(N)(=O)=O)nn2C)cc1	ZINC000013537568	562972780	/nfs/dbraw/zinc/97/27/80/562972780.db2.gz	NGGIJEYOMPYIIW-QELLABBSSA-N	1	2	463.563	-0.475	1	0		JBAFLO
CC[NH+](CC)CCNC(=O)c1ccc(S(=O)(=O)/N=c2/sc(S(N)(=O)=O)nn2C)cc1	ZINC000013537576	562972848	/nfs/dbraw/zinc/97/28/48/562972848.db2.gz	LOECSGIPISXOPO-HMMYKYKNSA-N	1	2	476.606	-0.510	1	0		JBAFLO
COC(=O)[C@@H](NC(=O)Cc1ccccc1)[C@@H]1[NH2+][C@@H](C(=O)NCCNC(C)=O)C(C)(C)S1	ZINC000013726449	562984875	/nfs/dbraw/zinc/98/48/75/562984875.db2.gz	YCHXLDZPUXFXKG-JENIJYKNSA-N	1	2	450.561	-0.051	1	0		JBAFLO
COCCOCC[N@@H+](CCOC)CC[C@@H]1CNc2cc(S(N)(=O)=O)sc2S1(=O)=O	ZINC000013733647	562985722	/nfs/dbraw/zinc/98/57/22/562985722.db2.gz	QFJNRABBMPWASC-CYBMUJFWSA-N	1	2	471.623	-0.035	1	0		JBAFLO
COCCOCC[N@H+](CCOC)CC[C@@H]1CNc2cc(S(N)(=O)=O)sc2S1(=O)=O	ZINC000013733647	562985721	/nfs/dbraw/zinc/98/57/21/562985721.db2.gz	QFJNRABBMPWASC-CYBMUJFWSA-N	1	2	471.623	-0.035	1	0		JBAFLO
COCCOCC[N@@H+](CCOC)CC[C@H]1CNc2cc(S(N)(=O)=O)sc2S1(=O)=O	ZINC000013733650	562985719	/nfs/dbraw/zinc/98/57/19/562985719.db2.gz	QFJNRABBMPWASC-ZDUSSCGKSA-N	1	2	471.623	-0.035	1	0		JBAFLO
COCCOCC[N@H+](CCOC)CC[C@H]1CNc2cc(S(N)(=O)=O)sc2S1(=O)=O	ZINC000013733650	562985718	/nfs/dbraw/zinc/98/57/18/562985718.db2.gz	QFJNRABBMPWASC-ZDUSSCGKSA-N	1	2	471.623	-0.035	1	0		JBAFLO
COCCOCC[N@@H+](CCOC)CC[C@H]1C(=O)Nc2cc(S(N)(=O)=O)sc2S1(=O)=O	ZINC000013733667	562985695	/nfs/dbraw/zinc/98/56/95/562985695.db2.gz	CDURGSMXWOCEOU-ZDUSSCGKSA-N	1	2	485.606	-0.509	1	0		JBAFLO
COCCOCC[N@H+](CCOC)CC[C@H]1C(=O)Nc2cc(S(N)(=O)=O)sc2S1(=O)=O	ZINC000013733667	562985694	/nfs/dbraw/zinc/98/56/94/562985694.db2.gz	CDURGSMXWOCEOU-ZDUSSCGKSA-N	1	2	485.606	-0.509	1	0		JBAFLO
O=C(CCn1c(=O)[nH]c(=O)c2c1CCSC2)NCC(=O)N1CCN(c2cccc[nH+]2)CC1	ZINC000013860427	563002120	/nfs/dbraw/zinc/00/21/20/563002120.db2.gz	LNKHSTRDBYZDHX-UHFFFAOYSA-N	1	2	458.544	-0.424	1	0		JBAFLO
CN1CCN(C(=O)C[NH+](C)C)C[C@@H]1c1nc(C(=O)NCc2ccc(F)cc2)c(O)c(=O)n1C	ZINC000014979295	563010939	/nfs/dbraw/zinc/01/09/39/563010939.db2.gz	LXKVCALFXHTWPA-MRXNPFEDSA-N	1	2	460.510	-0.068	1	0		JBAFLO
CN1CCN(C(=O)C[NH+](C)C)C[C@H]1c1nc(C(=O)NCc2ccc(F)cc2)c(O)c(=O)n1C	ZINC000014979298	563010866	/nfs/dbraw/zinc/01/08/66/563010866.db2.gz	LXKVCALFXHTWPA-INIZCTEOSA-N	1	2	460.510	-0.068	1	0		JBAFLO
NC(=O)[C@H]1CCCN1C(=O)[C@@H](Cc1c[nH]c[nH+]1)NC(=O)[C@@H]1CC(=O)NC(=O)N1Cc1ccccc1	ZINC000026189593	563024166	/nfs/dbraw/zinc/02/41/66/563024166.db2.gz	PQUSSSUBTSOJEO-KURKYZTESA-N	1	2	481.513	-0.576	1	0		JBAFLO
NC(=O)[C@H]1CCCN1C(=O)[C@@H](Cc1c[nH+]c[nH]1)NC(=O)[C@@H]1CC(=O)NC(=O)N1Cc1ccccc1	ZINC000026189593	563024165	/nfs/dbraw/zinc/02/41/65/563024165.db2.gz	PQUSSSUBTSOJEO-KURKYZTESA-N	1	2	481.513	-0.576	1	0		JBAFLO
NC(=O)[C@H]1CCCN1C(=O)[C@@H](Cc1c[nH]c[nH+]1)NC(=O)[C@@H]1CC(=O)N(Cc2ccccc2)C(=O)N1	ZINC000026249889	563024432	/nfs/dbraw/zinc/02/44/32/563024432.db2.gz	XETGBDDYJYNADH-RCCFBDPRSA-N	1	2	481.513	-0.576	1	0		JBAFLO
NC(=O)[C@H]1CCCN1C(=O)[C@@H](Cc1c[nH+]c[nH]1)NC(=O)[C@@H]1CC(=O)N(Cc2ccccc2)C(=O)N1	ZINC000026249889	563024431	/nfs/dbraw/zinc/02/44/31/563024431.db2.gz	XETGBDDYJYNADH-RCCFBDPRSA-N	1	2	481.513	-0.576	1	0		JBAFLO
CCCCCN1C(=O)C[C@@H](C(=O)N[C@H](Cc2c[nH]c[nH+]2)C(=O)N2CCC[C@@H]2C(N)=O)NC1=O	ZINC000026249896	563024440	/nfs/dbraw/zinc/02/44/40/563024440.db2.gz	YLWYFUSTRGCWQL-ARFHVFGLSA-N	1	2	461.523	-0.586	1	0		JBAFLO
CCCCCN1C(=O)C[C@@H](C(=O)N[C@H](Cc2c[nH+]c[nH]2)C(=O)N2CCC[C@@H]2C(N)=O)NC1=O	ZINC000026249896	563024439	/nfs/dbraw/zinc/02/44/39/563024439.db2.gz	YLWYFUSTRGCWQL-ARFHVFGLSA-N	1	2	461.523	-0.586	1	0		JBAFLO
CCC(=O)N(c1ccccc1)C1(C(=O)OC)CC[NH+](CCn2nnn(CC(N)=O)c2=O)CC1	ZINC000026388182	563027070	/nfs/dbraw/zinc/02/70/70/563027070.db2.gz	HBLLJMAUZUUKJE-UHFFFAOYSA-N	1	2	459.507	-0.624	1	0		JBAFLO
COc1ccccc1OC[C@@H](O)C[NH+]1CCN(CC(=O)N2CCCOc3c2cnn(C)c3=O)CC1	ZINC000026730157	563034174	/nfs/dbraw/zinc/03/41/74/563034174.db2.gz	YUKLJRBMVVLLCL-SFHVURJKSA-N	1	2	487.557	-0.038	1	0		JBAFLO
COc1ccccc1OC[C@H](O)C[NH+]1CCN(CC(=O)N2CCCOc3c2cnn(C)c3=O)CC1	ZINC000026730163	563034160	/nfs/dbraw/zinc/03/41/60/563034160.db2.gz	YUKLJRBMVVLLCL-GOSISDBHSA-N	1	2	487.557	-0.038	1	0		JBAFLO
C[NH+]1CCN(C[C@H](O)[C@@]2(C)CC(=O)[C@@]3(O)[C@](C)(O2)[C@H](O)[C@H](O)[C@H]2C(C)(C)CC[C@H](O)[C@]23C)CC1	ZINC000027555357	563046388	/nfs/dbraw/zinc/04/63/88/563046388.db2.gz	XYJMRGLYRKDRCG-FOAMCNLDSA-N	1	2	484.634	-0.629	1	0		JBAFLO
COc1ccc(OCCCN2CC[NH+](C[C@@H](O)Cn3c(=O)c4c(ncn4C)n(C)c3=O)CC2)cc1	ZINC000027713412	563049903	/nfs/dbraw/zinc/04/99/03/563049903.db2.gz	ZAXZQCLZWQXOJU-GOSISDBHSA-N	1	2	486.573	-0.110	1	0		JBAFLO
COc1ccc(OCCCN2CC[NH+](C[C@H](O)Cn3c(=O)c4c(ncn4C)n(C)c3=O)CC2)cc1	ZINC000027713417	563049956	/nfs/dbraw/zinc/04/99/56/563049956.db2.gz	ZAXZQCLZWQXOJU-SFHVURJKSA-N	1	2	486.573	-0.110	1	0		JBAFLO
Cn1cnc2c1c(=O)n(C[C@@H](O)C[NH+]1CCN(CCCOc3ccccc3)CC1)c(=O)n2C	ZINC000027714173	563050033	/nfs/dbraw/zinc/05/00/33/563050033.db2.gz	SYNGHSIVGKCJPY-SFHVURJKSA-N	1	2	456.547	-0.119	1	0		JBAFLO
Cn1cnc2c1c(=O)n(C[C@H](O)C[NH+]1CCN(CCCOc3ccccc3)CC1)c(=O)n2C	ZINC000027714178	563049988	/nfs/dbraw/zinc/04/99/88/563049988.db2.gz	SYNGHSIVGKCJPY-GOSISDBHSA-N	1	2	456.547	-0.119	1	0		JBAFLO
C[NH+]1CCN(NC(=S)Nc2ccc(S(=O)(=O)Nc3nnc(S(N)(=O)=O)s3)cc2)CC1	ZINC000028388486	563063399	/nfs/dbraw/zinc/06/33/99/563063399.db2.gz	ZDNCDNWZGWFVKE-UHFFFAOYSA-N	1	2	492.634	-0.565	1	0		JBAFLO
C[NH+](C)CCNC(=S)Nc1ccc(S(=O)(=O)Nc2nnc(S(N)(=O)=O)s2)cc1	ZINC000028393780	563063774	/nfs/dbraw/zinc/06/37/74/563063774.db2.gz	VEYVECZRBNJMJV-UHFFFAOYSA-N	1	2	465.608	-0.166	1	0		JBAFLO
COc1ccccc1N1CC[NH+](CCNC2=N[C@H]3Nc4c(c(=O)n(C)c(=O)n4C)N3CC2)CC1	ZINC000028523296	563066810	/nfs/dbraw/zinc/06/68/10/563066810.db2.gz	BKDZNGWWBJNFSM-QFIPXVFZSA-N	1	2	468.562	-0.536	1	0		JBAFLO
COc1ccccc1N1CC[NH+](CCNC2=N[C@@H]3Nc4c(c(=O)n(C)c(=O)n4C)N3CC2)CC1	ZINC000028523297	563066787	/nfs/dbraw/zinc/06/67/87/563066787.db2.gz	BKDZNGWWBJNFSM-JOCHJYFZSA-N	1	2	468.562	-0.536	1	0		JBAFLO
Cn1c(=O)c(O)c(C(=O)NCc2ccc(F)cc2)nc1C(C)(C)NC(=O)C(=O)N1CC[NH+](C)CC1	ZINC000036925342	563130876	/nfs/dbraw/zinc/13/08/76/563130876.db2.gz	DPAFVBVGSXRSSW-UHFFFAOYSA-N	1	2	488.520	-0.320	1	0		JBAFLO
COc1ccccc1N1CC[NH+](CCNC(=O)[C@@H]2Cn3c(nc4c3c(=O)n(C)c(=O)n4C)N2)CC1	ZINC000045253502	563182177	/nfs/dbraw/zinc/18/21/77/563182177.db2.gz	QFFFQVSJCGYREW-HNNXBMFYSA-N	1	2	482.545	-0.825	1	0		JBAFLO
COc1ccccc1N1CC[NH+](CCNC(=O)[C@H]2Cn3c(nc4c3c(=O)n(C)c(=O)n4C)N2)CC1	ZINC000045253504	563182141	/nfs/dbraw/zinc/18/21/41/563182141.db2.gz	QFFFQVSJCGYREW-OAHLLOKOSA-N	1	2	482.545	-0.825	1	0		JBAFLO
CC(C)[C@]12O[C@H]1[C@@H]1O[C@@]13[C@H]1CCC4=C(COC4=O)[C@@H]1C[C@@H]1O[C@@]13[C@@H]2OC(=O)C[NH+](CCO)CCO	ZINC000049766891	563203440	/nfs/dbraw/zinc/20/34/40/563203440.db2.gz	RFIDOYIVAJYFSN-LOGPOTQBSA-N	1	2	491.537	-0.450	1	0		JBAFLO
COCCOCC[N@@H+](CCOC)CC[C@@H]1C(=O)Nc2cc(S(N)(=O)=O)sc2S1(=O)=O	ZINC000053151208	563205077	/nfs/dbraw/zinc/20/50/77/563205077.db2.gz	CDURGSMXWOCEOU-CYBMUJFWSA-N	1	2	485.606	-0.509	1	0		JBAFLO
COCCOCC[N@H+](CCOC)CC[C@@H]1C(=O)Nc2cc(S(N)(=O)=O)sc2S1(=O)=O	ZINC000053151208	563205076	/nfs/dbraw/zinc/20/50/76/563205076.db2.gz	CDURGSMXWOCEOU-CYBMUJFWSA-N	1	2	485.606	-0.509	1	0		JBAFLO
Cn1c2ccc(S(=O)(=O)N3CCC[C@@H](C(=O)NCC[NH+]4CCOCC4)C3)cc2oc1=O	ZINC000020327272	563016044	/nfs/dbraw/zinc/01/60/44/563016044.db2.gz	KZUDANFNMVIECS-OAHLLOKOSA-N	1	2	452.533	-0.019	3	0	aggregator	JBAFLO
Cn1c2ccc(S(=O)(=O)N3CCC[C@H](C(=O)NCC[NH+]4CCOCC4)C3)cc2oc1=O	ZINC000020327279	563015987	/nfs/dbraw/zinc/01/59/87/563015987.db2.gz	KZUDANFNMVIECS-HNNXBMFYSA-N	1	2	452.533	-0.019	3	0	aggregator	JBAFLO