smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CC[NH+](CC)CCCNc1ccc2nnn3c2c1c(=O)c1cc(O)ccc13	ZINC000005732887	204223431	/nfs/dbraw/zinc/22/34/31/204223431.db2.gz	JQAXADUIRCEBEN-UHFFFAOYSA-N	1	0	365.437	2.683	1	5		FFBFRO
C[N+](C)(C)CCNC(=O)c1cnc2c3c1cccc3-c1ccccc1C2=O	ZINC000043062837	205099984	/nfs/dbraw/zinc/09/99/84/205099984.db2.gz	ZKVICSMIPCVKAD-UHFFFAOYSA-O	1	0	360.437	2.882	1	5		FFBFRO
O=C(Nc1cc([N+](=O)[O-])ccc1N1CC[NH2+]CC1)c1ccccc1Cl	ZINC000095590206	132215957	/nfs/dbraw/zinc/21/59/57/132215957.db2.gz	UDAPACXOKFFESJ-UHFFFAOYSA-N	1	0	360.801	2.910	1	5		FFBFRO
COc1ccc2oc(=O)c3c(OC)cc(C[NH+](C)C)c4oc(=O)c1c2c43	ZINC000069482509	291063097	/nfs/dbraw/zinc/06/30/97/291063097.db2.gz	RKEBJJCZAOFMLH-UHFFFAOYSA-N	1	0	355.346	2.569	1	5	biogenic,in-vitro	FFBFRO
C[C@H](C[NH+](C)C)NC(=O)c1cccn2c(=O)c3cc4ccccc4cc3nc12	ZINC000169349318	206253113	/nfs/dbraw/zinc/25/31/13/206253113.db2.gz	NAZSUSPAXCYQQA-CQSZACIVSA-N	1	0	374.444	2.681	1	5		FFBFRO
CN1CC[N+](C)(CCCOc2c3occc3cc3ccc(=O)oc32)CC1	ZINC000025964103	717113561	/nfs/dbraw/zinc/11/35/61/717113561.db2.gz	FUBPLNUHVAKDQE-UHFFFAOYSA-N	1	0	357.430	2.700	1	5		FFBFRO
C[N+](C)(C)Cc1ccc(S(=O)(=O)Oc2ccc([N+](=O)[O-])cc2)cc1	ZINC000169315856	206251170	/nfs/dbraw/zinc/25/11/70/206251170.db2.gz	AIMCENQLNGCUHX-UHFFFAOYSA-N	1	0	351.404	2.569	1	5		FFBFRO
COC(=O)[C@@]12COCC=C3C[N+](C)(CC[C@@H]31)Cc1c3ccccc3[nH]c12	ZINC000014421859	717109838	/nfs/dbraw/zinc/10/98/38/717109838.db2.gz	QPUQMKGFNJGDRZ-AFCKPWEZSA-N	1	0	353.442	2.515	1	5		FFBFRO
C/C=C1/C[N+]2(C)CC[C@]34c5cccc(OC)c5NC3=C(C(=O)OC)[C@H]1C[C@@H]42	ZINC000013309637	717107741	/nfs/dbraw/zinc/10/77/41/717107741.db2.gz	XDTFSZHOQUGCHL-POHDMONSSA-O	1	0	367.469	2.984	1	5		FFBFRO
COc1ccc2c(c1)c(=O)c1c3c(ccc1NCCC[NH+](C)C)ncn32	ZINC000005723874	207113180	/nfs/dbraw/zinc/11/31/80/207113180.db2.gz	DTZNEKPFKHLBHB-UHFFFAOYSA-N	1	0	350.422	2.811	1	5		FFBFRO
CC[N+]12CC[C@@]34c5ccccc5N5C(=O)C[C@@H]6OCC=C(C1)[C@H](C[C@@H]32)[C@@H]6[C@H]54	ZINC000027518184	717114854	/nfs/dbraw/zinc/11/48/54/717114854.db2.gz	FLQDEIOQMBKPDI-LBLAZRMVSA-N	1	0	363.481	2.627	1	5		FFBFRO
C[N+]12CCC(CC1)[C@@H](OC(=O)C(O)(c1cccs1)c1cccs1)C2	ZINC000043119261	717128488	/nfs/dbraw/zinc/12/84/88/717128488.db2.gz	GPSZYYQYTBZUGG-BIWSTMPVSA-N	1	0	364.512	2.828	1	5		FFBFRO
C[NH+](C)CCCN1c2ccc([N+](=O)[O-])cc2C(c2ccccc2)=NCC1=O	ZINC000005688816	210635002	/nfs/dbraw/zinc/63/50/02/210635002.db2.gz	GEFQEJNPVKRNSC-UHFFFAOYSA-N	1	0	366.421	2.731	1	5		FFBFRO
C[NH+]1CCN(CCCOc2ccc3c(c2)oc2ccccc2c3=O)CC1	ZINC000071297006	221341415	/nfs/dbraw/zinc/34/14/15/221341415.db2.gz	MQURARBVAFPGBT-UHFFFAOYSA-N	1	0	352.434	2.963	1	5		FFBFRO
C[N+]1(CCCS(=O)(=O)Cc2ccc(Br)cc2)CCCC1	ZINC000103249166	222329072	/nfs/dbraw/zinc/32/90/72/222329072.db2.gz	LSSOLQCSJRTMRM-UHFFFAOYSA-N	1	0	361.325	2.994	1	5		FFBFRO
O=C(/C=C/c1ccc([N+](=O)[O-])cc1)Nc1ccc(N2CC[NH2+]CC2)c(F)c1	ZINC000103245422	132237295	/nfs/dbraw/zinc/23/72/95/132237295.db2.gz	MENFIYWTIYWAJO-FPYGCLRLSA-N	1	0	370.384	2.795	1	5		FFBFRO
Cc1ccc([N+](=O)[O-])cc1-n1c(CSC(N)=[NH2+])nc2ccccc2c1=O	ZINC000033828671	211612108	/nfs/dbraw/zinc/61/21/08/211612108.db2.gz	GSHVEDOSQSEGOD-UHFFFAOYSA-N	1	0	369.406	2.729	1	5		FFBFRO
C[C@](C(=O)OC1CC[N+](C)(C)CC1)(c1ccccc1)N1CCSCC1	ZINC000043195998	717128249	/nfs/dbraw/zinc/12/82/49/717128249.db2.gz	ZMXYDUSRRWUQKE-HXUWFJFHSA-N	1	0	363.547	2.733	1	5		FFBFRO
O=C(/C=C/c1ccc([N+](=O)[O-])cc1)Nc1ccc(N2CC[NH2+]CC2)cc1	ZINC000103245420	132237185	/nfs/dbraw/zinc/23/71/85/132237185.db2.gz	NFOGBOUKMJUCAG-XCVCLJGOSA-N	1	0	352.394	2.656	1	5		FFBFRO
COc1ccc(C=O)c(OCc2cn([C@@H]3C[C@H]4CC[C@@H](C3)[N+]4(C)C)nn2)c1	ZINC000100597413	717143593	/nfs/dbraw/zinc/14/35/93/717143593.db2.gz	IERJVXQMSIONJX-NNZMDNLPSA-N	1	0	371.461	2.621	1	5		FFBFRO
COc1cc(C=O)ccc1OCc1cn([C@@H]2C[C@H]3CC[C@@H](C2)[N+]3(C)C)nn1	ZINC000100597387	717143623	/nfs/dbraw/zinc/14/36/23/717143623.db2.gz	DDSZFRTYTVXXJY-NNZMDNLPSA-N	1	0	371.461	2.621	1	5		FFBFRO
C/C=C1\C[N+]2(C)CCc3c4ccccc4[nH]c3[C@@H]2C[C@@H]1[C@@H](CO)C(=O)OC	ZINC000005132713	717098607	/nfs/dbraw/zinc/09/86/07/717098607.db2.gz	MOOPNKBUQLUWAB-HEAHQAFASA-N	1	0	369.485	2.959	1	5		FFBFRO
C[NH+](C)CCn1c(=O)c2cc3c(cc2c2ccc4ncccc4c21)OCO3	ZINC000071294543	221340799	/nfs/dbraw/zinc/34/07/99/221340799.db2.gz	YQCJWJVDPOUQBQ-UHFFFAOYSA-N	1	0	361.401	2.993	1	5		FFBFRO
Cn1c2ccc(O)cc2c2cc(C(=O)NCC[NH+](C)C)c3ncccc3c21	ZINC000096921182	222140375	/nfs/dbraw/zinc/14/03/75/222140375.db2.gz	HCYFYVWPUKWXCG-UHFFFAOYSA-N	1	0	362.433	2.877	1	5		FFBFRO
C[NH+](C)CCn1c(=O)c2cc3c(cc2c2ccc4cnccc4c21)OCO3	ZINC000071295254	221340124	/nfs/dbraw/zinc/34/01/24/221340124.db2.gz	BMFDSTXDZLBQEJ-UHFFFAOYSA-N	1	0	361.401	2.993	1	5		FFBFRO
O=[N+]([O-])c1ccc(OS(=O)(=O)c2ccc(C[n+]3ccccc3)cc2)cc1	ZINC000169315857	206251149	/nfs/dbraw/zinc/25/11/49/206251149.db2.gz	PSLHWNSJSDQRHM-UHFFFAOYSA-N	1	0	371.394	2.698	1	5		FFBFRO
CN(CC[NH+](C)C)C(=O)c1cccn2c(=O)c3cc4ccccc4cc3nc12	ZINC000169349291	206252939	/nfs/dbraw/zinc/25/29/39/206252939.db2.gz	HHHOSJFOQVRKIN-UHFFFAOYSA-N	1	0	374.444	2.635	1	5		FFBFRO
C/C=C1\C[N+]2(C)[C@H]3C[C@@H]1[C@@](CO)(C(=O)OC)[C@@H]2Cc1c2ccccc2[nH]c13	ZINC000005759631	717101080	/nfs/dbraw/zinc/10/10/80/717101080.db2.gz	HOIYLJHQHXMJGO-YQVWNLFPSA-N	1	0	367.469	2.712	1	5		FFBFRO
COc1ccc([C@H](O)[C@@H]2c3cc4c(cc3CC[N+]2(C)C)OCO4)cc1O	ZINC000014654191	717110866	/nfs/dbraw/zinc/11/08/66/717110866.db2.gz	KHTKKCKZTZMRIS-PMACEKPBSA-O	1	0	358.414	2.537	1	5		FFBFRO
CC[NH+](CC)CCNc1ccc2ncn3c2c1c(=O)c1c(O)ccc(O)c13	ZINC000101156416	209222088	/nfs/dbraw/zinc/22/20/88/209222088.db2.gz	WRPGJCGAXNXRAQ-UHFFFAOYSA-N	1	0	366.421	2.604	1	5		FFBFRO
C[NH+](C)CCCNC(=O)c1cccn2c(=O)c3cc4ccccc4cc3nc12	ZINC000169349299	209520918	/nfs/dbraw/zinc/52/09/18/209520918.db2.gz	XVGSCMMLGFRPFR-UHFFFAOYSA-N	1	0	374.444	2.682	1	5		FFBFRO
CC[N@+]12CC[C@@]34c5ccccc5N5C(=O)C[C@@H]6OCC=C(C1)[C@H](C[C@@H]32)[C@@H]6[C@H]54	ZINC000253685505	717167840	/nfs/dbraw/zinc/16/78/40/717167840.db2.gz	FLQDEIOQMBKPDI-HWUCZRHSSA-N	1	0	363.481	2.627	1	5		FFBFRO
C[NH+](C)CCCNc1ccc2ncn3c2c1c(=O)c1cc2c(cc13)OCO2	ZINC000101155081	222263495	/nfs/dbraw/zinc/26/34/95/222263495.db2.gz	FKJULLZNFZXEKF-UHFFFAOYSA-N	1	0	364.405	2.531	1	5		FFBFRO
C[N+](C)(C)c1cccc(CS(=O)(=O)Oc2ccc([N+](=O)[O-])cc2)c1	ZINC000169315871	717155521	/nfs/dbraw/zinc/15/55/21/717155521.db2.gz	OHCFKRHEXLJZCW-UHFFFAOYSA-N	1	0	351.404	2.700	1	5		FFBFRO
Cc1nc2ccc(NCCC[NH+](C)C)c3c2n1c1ccc(O)cc1c3=O	ZINC000100896297	222256335	/nfs/dbraw/zinc/25/63/35/222256335.db2.gz	NPIFCPFAIPPYAY-UHFFFAOYSA-N	1	0	350.422	2.816	1	5		FFBFRO
COc1ccc2c(c1O)-c1c(c(CC[N+](C)(C)C)cc(OC)c1O)C2=O	ZINC000238786257	717163453	/nfs/dbraw/zinc/16/34/53/717163453.db2.gz	QWQMNWJZVQPABZ-UHFFFAOYSA-O	1	0	358.414	2.575	1	5		FFBFRO
C[NH+](C)CCOC(=O)c1cccn2c(=O)c3cc4ccccc4cc3nc12	ZINC000169349079	222565247	/nfs/dbraw/zinc/56/52/47/222565247.db2.gz	UJFSPWWMVCSPFD-UHFFFAOYSA-N	1	0	361.401	2.719	1	5		FFBFRO
COC(=O)[C@@H]1C[C@]23CCC[N@@H+]4CC[C@]5(c6ccccc6[N+](C)([O-])[C@@]15CC2)[C@H]43	ZINC000238755938	717162733	/nfs/dbraw/zinc/16/27/33/717162733.db2.gz	VXCJWEYOWWILOX-IHFVOQJJSA-N	1	0	368.477	2.953	1	5		FFBFRO
CC[N@@+]12CC[C@@]34c5ccccc5N5C(=O)C[C@@H]6OCC=C(C1)[C@H](C[C@@H]32)[C@@H]6[C@H]54	ZINC000253685494	717167953	/nfs/dbraw/zinc/16/79/53/717167953.db2.gz	FLQDEIOQMBKPDI-HEEGFZKGSA-N	1	0	363.481	2.627	1	5		FFBFRO
C[NH+](C)CCn1cc2c3c1-c1ccccc1S(=O)(=O)c3ccc2[N+](=O)[O-]	ZINC000071335198	221343997	/nfs/dbraw/zinc/34/39/97/221343997.db2.gz	OHCGIXPURHLVKI-UHFFFAOYSA-N	1	0	371.418	2.924	1	5		FFBFRO
COc1ccc2c(c1)c(=O)c1c3c(ccc1NCC[NH+](C)C)nc(C)n32	ZINC000101315190	222268473	/nfs/dbraw/zinc/26/84/73/222268473.db2.gz	MTLXDBXSTFPBGA-UHFFFAOYSA-N	1	0	350.422	2.729	1	5		FFBFRO
CC(=O)[C@H]1[C@@H]2CC[C@H]3C[C@@H](C)[C@](O)(c4ccccc4)[C@H](C[C@@]1(C)O)[N+]32C	ZINC000169643254	717156819	/nfs/dbraw/zinc/15/68/19/717156819.db2.gz	XNIPGJVYVQXXGX-KVCXJGTHSA-N	1	0	358.502	2.620	1	5		FFBFRO
CSCC[C@@H](C[NH+]1CC=CC1)N(C)C(=O)Cc1ccc([N+](=O)[O-])cc1	ZINC000013816968	220096730	/nfs/dbraw/zinc/09/67/30/220096730.db2.gz	OLNSWTBRBQOKQM-KRWDZBQOSA-N	1	0	363.483	2.589	1	5		FFBFRO
C[C@@](C(=O)OC1CC[N+](C)(C)CC1)(c1ccccc1)N1CCSCC1	ZINC000043195999	717128475	/nfs/dbraw/zinc/12/84/75/717128475.db2.gz	ZMXYDUSRRWUQKE-FQEVSTJZSA-N	1	0	363.547	2.733	1	5		FFBFRO
C/C=C1/C[N+]2(C)[C@H]3C[C@@H]1[C@@](CO)(C(=O)OC)[C@@H]2Cc1c2ccccc2[nH]c13	ZINC000033913504	717123525	/nfs/dbraw/zinc/12/35/25/717123525.db2.gz	HOIYLJHQHXMJGO-ISOAVKOPSA-N	1	0	367.469	2.712	1	5		FFBFRO
C[N+]1(C)CCc2cc3c(cc2[C@@H]1Cc1ccc2c(c1CO)OCO2)OCO3	ZINC000238737077	717162309	/nfs/dbraw/zinc/16/23/09/717162309.db2.gz	WBKXSHQINXSALN-KRWDZBQOSA-N	1	0	370.425	2.553	1	5		FFBFRO
C/C=C1/C[N+]2(C)CC[C@]34c5ccccc5N(C)[C@H]3[C@H](C(=O)OC)[C@H]1C[C@@H]42	ZINC000238742210	717162358	/nfs/dbraw/zinc/16/23/58/717162358.db2.gz	HAVDUJCAGJKCSW-IOKKBDPXSA-N	1	0	353.486	2.731	1	5		FFBFRO
O=[N+]([O-])c1ccc(OS(=O)(=O)Cc2ccc(-[n+]3ccccc3)cc2)cc1	ZINC000169315868	222559956	/nfs/dbraw/zinc/55/99/56/222559956.db2.gz	UBEKWARNIMUGCP-UHFFFAOYSA-N	1	0	371.394	2.780	1	5		FFBFRO