smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
COc1ccc2c(c1O)[C@@]13C[C@@]24CN(C)[C@@H]4[C@H]1C=C(OC)C(=O)C3	ZINC000070455604	560047032	/nfs/dbraw/zinc/04/70/32/560047032.db2.gz	JGSRRXLGUSDJSP-CFTLBWQVSA-N	1	0	327.380	1.727	1	30	biogenic,in-vitro	EDEFRO
C#CC[N+]1(C)[C@H]2C[C@H](O)[C@@H]1C[C@@H](OC(=O)[C@@H](CO)c1ccccc1)C2	ZINC000012478079	211391940	/nfs/dbraw/zinc/39/19/40/211391940.db2.gz	JQICIHDXPAIITB-YFGPKMHZSA-N	1	0	344.431	1.050	1	30		EDEFRO
C#CCO[C@H]1C=C2CC[N@@H+]3Cc4cc5c(cc4[C@@H]([C@@H]23)[C@@H]1O)OCO5	ZINC000103268971	219280496	/nfs/dbraw/zinc/28/04/96/219280496.db2.gz	KYMHPLZWFOLZAR-INDMIFKZSA-N	1	0	325.364	1.406	1	30		EDEFRO
N/C(=N\O)c1ccc(-c2ccc(-c3ccc(C(=[NH2+])NO)cn3)o2)nc1	ZINC000027548024	202156227	/nfs/dbraw/zinc/15/62/27/202156227.db2.gz	KNGZDDMFCPNENL-UHFFFAOYSA-N	1	0	338.327	1.802	1	30		EDEFRO
C=CC[N@H+]1CC[C@]23c4c5c(O)ccc4C[C@H]1[C@]2(O)CC/C(=N\O)[C@@H]3O5	ZINC000029468021	202187658	/nfs/dbraw/zinc/18/76/58/202187658.db2.gz	HYVXNBHEYCFIRR-LDRQGVLPSA-N	1	0	342.395	1.563	1	30		EDEFRO
CC(C)=CCn1c2c(ncn(C)c2=O)c(C#N)c1N1CCC[C@H]([NH3+])C1	ZINC000073292168	203262772	/nfs/dbraw/zinc/26/27/72/203262772.db2.gz	SOMLHLZQJOODND-ZDUSSCGKSA-N	1	0	340.431	1.500	1	30		EDEFRO
CC[C@H](C)[C@H]([NH3+])C(=O)N1CCCN1C(=O)Nc1cccc(C#N)c1	ZINC000028331298	202169204	/nfs/dbraw/zinc/16/92/04/202169204.db2.gz	MQEUHBNJFNHCSJ-WFASDCNBSA-N	1	0	329.404	1.913	1	30		EDEFRO
COC[C@H](COc1ccc(NC(=O)CC[S+](C)C)cc1)OC	ZINC000026994671	202152067	/nfs/dbraw/zinc/15/20/67/202152067.db2.gz	LKJTVQKBTDLKER-OAHLLOKOSA-O	1	0	328.454	1.933	1	30		EDEFRO
NC(=[NH2+])Nc1ncc(Cl)cc1C=CC(=O)NCc1ccccc1	ZINC000013436527	581097268	/nfs/dbraw/zinc/09/72/68/581097268.db2.gz	DPENFSJYAAZRAJ-VOTSOKGWSA-N	1	0	329.791	1.970	1	30		EDEFRO
Cc1cc(C)[n+](CC(=O)Nc2ccc(S(N)(=O)=O)cc2)c(C)c1	ZINC000013804287	201916234	/nfs/dbraw/zinc/91/62/34/201916234.db2.gz	KFSACKNHIVMODN-UHFFFAOYSA-O	1	0	334.421	1.185	1	30		EDEFRO
COC(=O)c1ccc(CCNC(=[NH2+])Nc2nc(C)cc(C)n2)cc1	ZINC000028380738	202170290	/nfs/dbraw/zinc/17/02/90/202170290.db2.gz	QJGDMKPAWIAHST-UHFFFAOYSA-N	1	0	327.388	1.659	1	30		EDEFRO
C=C[C@H]1C[N@H+]2CC[C@H]1C[C@H]2[C@H](O)C1=C2C=C(OC)C=C[C@H]2NC(=O)C1	ZINC000095099431	565173132	/nfs/dbraw/zinc/17/31/32/565173132.db2.gz	QKJHMSVYYFCUJP-VSTUCIPNSA-N	1	0	342.439	1.529	1	30	biogenic,in-vitro	EDEFRO
CCN(CC#N)C(=O)[C@@H]1C[C@H](C(=O)NCc2ccccc2)[C@H](C)[NH2+]1	ZINC000029064013	581095172	/nfs/dbraw/zinc/09/51/72/581095172.db2.gz	FPKDSJRIXGZSOW-BPUTZDHNSA-N	1	0	328.416	1.041	1	30		EDEFRO
CN(C)C(=O)O[C@H]1C[C@H]2C[C@@H]([NH2+]CC(=O)N3CCC[C@H]3C#N)C[C@H]2C1	ZINC000101349640	219123361	/nfs/dbraw/zinc/12/33/61/219123361.db2.gz	ULSJBMHQIJSBFG-XFIYOXNOSA-N	1	0	348.447	1.346	1	30		EDEFRO
C=C1[C@@H](O)[C@]23CC[C@@H]4[C@]56CC(=O)C[C@@]4(C)C[N@@H+](C)[C@@H]5[C@H]2C(=O)[C@H]1C[C@H]36	ZINC000095910383	560058859	/nfs/dbraw/zinc/05/88/59/560058859.db2.gz	SZIAAQYFFVRAJG-NXKCSVIVSA-N	1	0	341.451	1.818	1	30	biogenic,in-vitro	EDEFRO
C=CC[N+]1(C)CC[C@@]23c4c5c(O)ccc4C[C@@H]1[C@H]2C=C[C@H](O)[C@@H]3O5	ZINC000028261268	717115622	/nfs/dbraw/zinc/11/56/22/717115622.db2.gz	HJDWPCLBBHHTIG-KZQPGXNGSA-O	1	0	326.416	1.899	1	30		EDEFRO
CC(=O)C1=COC[C@H]2[C@@H]3C[C@]4(c5ccccc5N(C)C4=O)[C@H](C[C@@H]12)[NH2+]3	ZINC000034245510	560087490	/nfs/dbraw/zinc/08/74/90/560087490.db2.gz	JUWMPKQYUSKQSY-KWJBKDRPSA-N	1	0	338.407	1.771	1	30	biogenic,in-vitro	EDEFRO
C=CC[N@H+]1CC[C@@]23c4c5c(O)ccc4C[C@@H]1[C@@]2(O)CCC(=O)[C@@H]3O5	ZINC000003201977	440891266	/nfs/dbraw/zinc/89/12/66/440891266.db2.gz	UZHSEJADLWPNLE-FCLVOEFKSA-N	1	0	327.380	1.301	2	30	in-vitro	EDEFRO
C=CC[N@H+]1CC[C@@]23c4c5c(C(N)=O)ccc4C[C@@H]1[C@@H]2C=C[C@H](O)[C@H]3O5	ZINC000040394551	213297890	/nfs/dbraw/zinc/29/78/90/213297890.db2.gz	UHTVVDCKOSRQTI-LIHGBGNGSA-N	1	0	338.407	1.148	1	30		EDEFRO
COc1c2c(cc3c1C[N@H+]1CC[C@]34[C@H]3O[C@H]3[C@H](OC)C[C@@H]14)OCO2	ZINC000033903740	560087820	/nfs/dbraw/zinc/08/78/20/560087820.db2.gz	XHXKHSUJQVCHTA-NWVCDLTISA-N	1	0	331.368	1.436	1	30	biogenic,in-vitro	EDEFRO
Cn1cnc2c(C#N)c(N3CC[NH2+]CC3)n(Cc3ccccc3)c2c1=O	ZINC000073276155	216372860	/nfs/dbraw/zinc/37/28/60/216372860.db2.gz	FDUQJRBQYBRITF-UHFFFAOYSA-N	1	0	348.410	1.065	1	30		EDEFRO
CN(Cc1ccc(C#N)cc1)[C@@H]1C[NH2+][C@H](C(=O)N2CCSC2)C1	ZINC000028642583	212628779	/nfs/dbraw/zinc/62/87/79/212628779.db2.gz	ZKCIUQFJTREWMF-HOTGVXAUSA-N	1	0	330.457	1.253	1	30		EDEFRO
C=CCNC(=O)c1ccc[n+](CC(=O)Nc2ccc([N+](=O)[O-])cc2)c1	ZINC000103172214	219265656	/nfs/dbraw/zinc/26/56/56/219265656.db2.gz	DQCFYBVUBAUFGK-UHFFFAOYSA-O	1	0	341.347	1.437	1	30		EDEFRO
O=C1CCCC=C1CCCCCCC[C@H]1[NH2+][C@H](CO)[C@@H](O)[C@@H]1O	ZINC000014861124	290966399	/nfs/dbraw/zinc/96/63/99/290966399.db2.gz	GIIZXIOPWPQLLJ-JOCBIADPSA-N	1	0	325.449	1.451	1	30	biogenic,in-vitro	EDEFRO
NC(=O)c1ccc[n+](Cc2ccccc2C[n+]2ccccc2/C=N/[O-])c1	ZINC000072105112	216009747	/nfs/dbraw/zinc/00/97/47/216009747.db2.gz	NIJXHGJTFSCPQE-UHFFFAOYSA-P	1	0	348.406	1.265	1	30		EDEFRO
N#Cc1cccc(-c2c[nH]c3ncnc(N4CCO[C@H](C[NH3+])C4)c23)c1	ZINC000073385954	216383109	/nfs/dbraw/zinc/38/31/09/216383109.db2.gz	GQCAEIXYYAWGMT-CQSZACIVSA-N	1	0	334.383	1.660	1	30		EDEFRO
COC12C[C@@H]3C[C@@H](CC([NH2+]CC(=O)N4C[C@@H](F)C[C@H]4C#N)(C3)C1)C2	ZINC000040847960	213392540	/nfs/dbraw/zinc/39/25/40/213392540.db2.gz	ZSZKSPSDCGAOGK-XUJKWMDPSA-N	1	0	335.423	1.776	1	30		EDEFRO
C=CC[N@@+]1(C)CC[C@@]23c4c5c(O)ccc4C[C@@H]1[C@@H]2C=C[C@H](O)[C@@H]3O5	ZINC000253733763	717168235	/nfs/dbraw/zinc/16/82/35/717168235.db2.gz	HJDWPCLBBHHTIG-GTWVLEOYSA-O	1	0	326.416	1.899	1	30		EDEFRO
CC[N@@+]1(C)[C@@H]2C[C@@H](OC(=O)[C@H](CO)c3ccccc3)C[C@H]1[C@H]1O[C@H]12	ZINC000936069908	717195082	/nfs/dbraw/zinc/19/50/82/717195082.db2.gz	NVOYVOBDTVTBDX-XIKHQHBUSA-N	1	0	332.420	1.453	1	30	in-man	EDEFRO
C=CCc1cc(CCC(N)=O)ccc1C#C[C@@]1(O)C[NH+]2CCC1CC2	ZINC000027707030	212573748	/nfs/dbraw/zinc/57/37/48/212573748.db2.gz	QTOHFRVSBTVFQJ-OAQYLSRUSA-N	1	0	338.451	1.641	1	30		EDEFRO
O=C1CS/C(=N\N=C2/C(=O)Nc3ccccc32)N1C[C@@H]1CCC[NH2+]1	ZINC000071330028	203092753	/nfs/dbraw/zinc/09/27/53/203092753.db2.gz	PXHZRVIAUMSEMO-NLJQMMIASA-N	1	0	343.412	1.026	1	30		EDEFRO
C#CC[N+]1(C)[C@H]2C[C@H](O)[C@@H]1C[C@H](OC(=O)[C@@H](CO)c1ccccc1)C2	ZINC000072986177	202368896	/nfs/dbraw/zinc/36/88/96/202368896.db2.gz	JQICIHDXPAIITB-UNDQUFDYSA-N	1	0	344.431	1.050	1	30		EDEFRO
NC(=O)c1cc[n+](Cc2ccc(C[n+]3ccccc3/C=N/[O-])cc2)cc1	ZINC000072141201	203168005	/nfs/dbraw/zinc/16/80/05/203168005.db2.gz	CWWPYPKOWKHABC-UHFFFAOYSA-P	1	0	348.406	1.265	1	30		EDEFRO
CC1(C)Oc2ccc(C#N)cc2[C@@H](N2CC[N+](C)(C)CC2=O)[C@@H]1O	ZINC000026286581	717114242	/nfs/dbraw/zinc/11/42/42/717114242.db2.gz	CSCCZXMNGDQPJG-SJORKVTESA-N	1	0	330.408	1.050	1	30		EDEFRO
CC(C)NC(=[NH2+])NC(N)=NOCCCOc1ccc([N+](=O)[O-])cc1	ZINC000027306866	212552235	/nfs/dbraw/zinc/55/22/35/212552235.db2.gz	LUJPNYMQRUHQPX-UHFFFAOYSA-N	1	0	338.368	1.132	1	30		EDEFRO
CC(C)(SCc1ccccn1)[C@H]([NH3+])C(=O)N1C[C@@H](F)C[C@H]1C#N	ZINC000028563090	581095120	/nfs/dbraw/zinc/09/51/20/581095120.db2.gz	RYZOESTYPHSCPV-FPMFFAJLSA-N	1	0	336.436	1.883	1	30		EDEFRO
CS(=O)(=O)N1CCC[C@@]2(CC[N@H+](Cc3ccc(C#N)cc3)C2)C1	ZINC000003956185	210095487	/nfs/dbraw/zinc/09/54/87/210095487.db2.gz	NHZCLCKMQKVEKR-KRWDZBQOSA-N	1	0	333.457	1.806	1	30		EDEFRO
Cn1c2ccccc2[n+](C)c1C1=C(N)N(Cc2ccccc2)CC1=O	ZINC000003444638	210042011	/nfs/dbraw/zinc/04/20/11/210042011.db2.gz	WQPDOOWOZZHBDR-UHFFFAOYSA-O	1	0	333.415	1.715	3	30		EDEFRO
CC[NH+](CC)CCNc1c(C#N)[n+]([O-])c2cc(Cl)ccc2[n+]1[O-]	ZINC000100918414	219111345	/nfs/dbraw/zinc/11/13/45/219111345.db2.gz	QSYUWLRJQWMBDS-UHFFFAOYSA-N	1	0	335.795	1.385	1	30		EDEFRO
O=c1c2cccc(C=NNC3=NCCN3)c2oc2cc(O)cc(O)c12	ZINC000040430757	213302994	/nfs/dbraw/zinc/30/29/94/213302994.db2.gz	BQVNIUVUHUPSIQ-ZBKNUEDVSA-N	1	0	338.323	1.240	1	30		EDEFRO
NC(=O)c1ccc[n+](Cc2ccc(C[n+]3ccccc3/C=N/[O-])cc2)c1	ZINC000072104703	216009716	/nfs/dbraw/zinc/00/97/16/216009716.db2.gz	DNVUHAJMYOSQRW-UHFFFAOYSA-P	1	0	348.406	1.265	1	30		EDEFRO
C=CC[N@+]1(C)CC[C@@]23c4c5c(O)ccc4C[C@@H]1[C@@H]2C=C[C@H](O)[C@@H]3O5	ZINC000253733771	717168304	/nfs/dbraw/zinc/16/83/04/717168304.db2.gz	HJDWPCLBBHHTIG-RIKWGHSYSA-O	1	0	326.416	1.899	1	30		EDEFRO
C[NH+](C)CCN1C(=O)CC[C@@H]2[C@@H]1CCN2C(=O)c1ccc(C#N)cc1	ZINC000299842184	257655082	/nfs/dbraw/zinc/65/50/82/257655082.db2.gz	KXDYXLFVDIJXBA-SJORKVTESA-N	1	0	340.427	1.325	1	30		EDEFRO
CC[C@@H](C)[C@H](NC[C@@H]([NH3+])CS)C(=O)NCc1ccc(OC)cc1	ZINC000038311864	213207905	/nfs/dbraw/zinc/20/79/05/213207905.db2.gz	HSFAOLDWEWEHNY-XPKDYRNWSA-N	1	0	339.505	1.573	1	30		EDEFRO
CCn1cnc2ccc3nc(C(=N)NCC[NH+](C)C)sc3c2c1=O	ZINC000038143439	213203604	/nfs/dbraw/zinc/20/36/04/213203604.db2.gz	HGHNNYBSCFYUDU-UHFFFAOYSA-N	1	0	344.444	1.293	1	30		EDEFRO
C=CC[N@+]1(C)CC[C@@]23c4c5c(O)ccc4C[C@@H]1[C@H]2C=C[C@H](O)[C@@H]3O5	ZINC000253733779	717168252	/nfs/dbraw/zinc/16/82/52/717168252.db2.gz	HJDWPCLBBHHTIG-YEGLDPAESA-O	1	0	326.416	1.899	1	30		EDEFRO
O=C1CS/C(=N\N=C2/C(=O)Nc3ccccc32)N1C[C@H]1CCC[NH2+]1	ZINC000071330029	203092929	/nfs/dbraw/zinc/09/29/29/203092929.db2.gz	PXHZRVIAUMSEMO-CMKJFOMVSA-N	1	0	343.412	1.026	1	30		EDEFRO
C=CC[N+]1(C)CC[C@]23c4c5c(O)ccc4C[C@H]1[C@]2(O)CCC(=O)[C@@H]3O5	ZINC000036387503	717125629	/nfs/dbraw/zinc/12/56/29/717125629.db2.gz	PCSQOABIHJXZMR-UCBAFSCYSA-O	1	0	342.415	1.446	1	30		EDEFRO
CO/N=C1\CC[C@]2(O)[C@@H]3Cc4ccc(O)c5c4[C@]2(CC[N@@H+]3C)[C@H]1O5	ZINC000029467673	202186796	/nfs/dbraw/zinc/18/67/96/202186796.db2.gz	KNZUCVGOSRJZOV-SWRGRZTJSA-N	1	0	330.384	1.179	1	30		EDEFRO
CCCCCCCCCCCC(=O)NC[C@H]1[NH2+][C@H](CO)[C@H](O)[C@@H]1O	ZINC000036323381	202321963	/nfs/dbraw/zinc/32/19/63/202321963.db2.gz	DTRSDZHNDHKQMW-AHCXZYCDSA-N	1	0	344.496	1.078	1	30		EDEFRO
C=CC[N+]1(C)CC[C@@]23c4c5c(O)ccc4C[C@@H]1[C@@H]2C=C[C@H](O)[C@@H]3O5	ZINC000028261273	212612131	/nfs/dbraw/zinc/61/21/31/212612131.db2.gz	HJDWPCLBBHHTIG-MVRDOSEYSA-O	1	0	326.416	1.899	1	30		EDEFRO
COc1ccc2c(c1O)[C@]13C=C(OC)C(=O)C=C1[C@H]1N(C)C[C@]21C3	ZINC000085532541	560072501	/nfs/dbraw/zinc/07/25/01/560072501.db2.gz	QLWQSBDKYZPCAG-CEXWTWQISA-N	1	0	325.364	1.647	1	30	biogenic,in-vitro	EDEFRO
CC(C)(C)CC(=O)N1CCC([C@H]([NH3+])C(=O)N2[C@H]3C[C@H]3C[C@H]2C#N)CC1	ZINC000003949866	210094154	/nfs/dbraw/zinc/09/41/54/210094154.db2.gz	GPFKRRYSDWZMST-AESZEHBQSA-N	1	0	346.475	1.501	1	30		EDEFRO
C=CC[N+]1(C)CC[C@@]23c4c5c(O)ccc4C[C@@H]1[C@]2(O)CCC(=O)[C@@H]3O5	ZINC000006068283	210584931	/nfs/dbraw/zinc/58/49/31/210584931.db2.gz	PCSQOABIHJXZMR-MGQKVWQSSA-O	1	0	342.415	1.446	1	30	in-vivo	EDEFRO
CCCCCCCCCC[C@H](O)C[C@H]1C[C@H](O)[C@@H](O)[C@@H](CO)[NH2+]1	ZINC000049881928	214035637	/nfs/dbraw/zinc/03/56/37/214035637.db2.gz	MTISSSLHXUBMPA-JCECYMMASA-N	1	0	331.497	1.713	1	30		EDEFRO
Cc1cc(C)[n+](CC(=O)Nc2cccc(S(N)(=O)=O)c2)c(C)c1	ZINC000013804278	211641802	/nfs/dbraw/zinc/64/18/02/211641802.db2.gz	UISKWOLCECATCC-UHFFFAOYSA-O	1	0	334.421	1.185	1	30		EDEFRO
C=C1C(=O)O[C@@H]2CC[N@H+]3CC=C(COC(=O)[C@@](C)(O)[C@@H](C)[C@@H]1C)[C@H]23	ZINC000070450841	560049219	/nfs/dbraw/zinc/04/92/19/560049219.db2.gz	FLUOSFVUPTUYEX-OJLVENBBSA-N	1	0	335.400	1.049	1	30	biogenic,in-vitro	EDEFRO
C=CC[N@H+]1C[C@@H]2[C@@H](O)CC[C@H]1CN2Cc1ccc(OC)cc1OC	ZINC000040861399	213394592	/nfs/dbraw/zinc/39/45/92/213394592.db2.gz	PPOMIEBKBJAFCD-JQHSSLGASA-N	1	0	332.444	1.899	1	30		EDEFRO
O=C(NO)[C@H]1CC2(CC2)C[NH2+][C@@H]1C(=O)N1CC=C(c2ccccc2)C1	ZINC000034801782	212990239	/nfs/dbraw/zinc/99/02/39/212990239.db2.gz	ZCDHAHOTIYZFKF-HOTGVXAUSA-N	1	0	341.411	1.176	1	30		EDEFRO
C#Cc1cnc(N2CCC[C@@H]([NH3+])C2)n(Cc2ccccc2C#N)c1=O	ZINC000066104015	215011442	/nfs/dbraw/zinc/01/14/42/215011442.db2.gz	YCUMLJVNWYDUHG-QGZVFWFLSA-N	1	0	333.395	1.072	1	30		EDEFRO