smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
C[N+]1(C)CCC[C@@H]1c1ccccc1	1621828	342952794	/nfs/dbraw/zinc/95/27/94/342952794.db2.gz	NNGVUCVPEZHVEP-GFCCVEGCSA-N	1	0	176.283	2.598	40	5		AFBBRO
C[C@H]1CCCCC[N+]12CCCC2	1646421	342954244	/nfs/dbraw/zinc/95/42/44/342954244.db2.gz	ZFEMVASKPXLUME-NSHDSACASA-N	1	0	168.304	2.560	40	5		AFBBRO
C[N+](C)(C)Cc1ccc(Cl)cc1	1664056	342955214	/nfs/dbraw/zinc/95/52/14/342955214.db2.gz	KIIIYXTYUZPBIF-UHFFFAOYSA-N	1	0	184.690	2.546	40	5		AFBBRO
CC1(C)CC[N+]1(C)Cc1ccccc1	5085943	342998662	/nfs/dbraw/zinc/99/86/62/342998662.db2.gz	RZAMAOUJIJRSNO-UHFFFAOYSA-N	1	0	190.310	2.816	40	5		AFBBRO
C1CCC[N+]2(CC1)CCCCCC2	1646388	166091084	/nfs/dbraw/zinc/09/10/84/166091084.db2.gz	ZVTJGXFCNXPNTP-UHFFFAOYSA-N	1	0	182.331	2.951	40	5		AFBBRO
C1CCC[N+]2(CCC1)CCCCC2	1646424	166091990	/nfs/dbraw/zinc/09/19/90/166091990.db2.gz	MLTFBDOBHZGONR-UHFFFAOYSA-N	1	0	182.331	2.951	40	5		AFBBRO
C1CCC[N+]2(CCC1)CCCC2	1646420	166092790	/nfs/dbraw/zinc/09/27/90/166092790.db2.gz	GKFGKWOIXHJNPX-UHFFFAOYSA-N	1	0	168.304	2.561	40	5		AFBBRO
C1CCC[N+]2(CC1)CCCCC2	1451700	166092935	/nfs/dbraw/zinc/09/29/35/166092935.db2.gz	HRRGWUPDHSNXDY-UHFFFAOYSA-N	1	0	168.304	2.561	40	5		AFBBRO
CC1=C[C@@H](C)[C@H](C[N+](C)(C)C)[C@H](C)C1	4424408	166731001	/nfs/dbraw/zinc/73/10/01/166731001.db2.gz	BMJOTGJLAJOLGB-UPJWGTAASA-N	1	0	196.358	2.931	40	5		AFBBRO
CCCC[N+]1(C)C[C@@H]2CC=CC[C@H]2C1	1677230	166930406	/nfs/dbraw/zinc/93/04/06/166930406.db2.gz	SMSZWBPHIXRRQJ-STQMWFEESA-N	1	0	194.342	2.829	40	5		AFBBRO
CCC[N+](C)(C)C1CCCCC1	1720077	167095887	/nfs/dbraw/zinc/09/58/87/167095887.db2.gz	ZOGXUYXWOWQGCX-UHFFFAOYSA-N	1	0	170.320	2.806	40	5		AFBBRO
CCC[N+](C)(CCC)CCC	2572462	167097859	/nfs/dbraw/zinc/09/78/59/167097859.db2.gz	VFOJFWOVDZGATC-UHFFFAOYSA-N	1	0	158.309	2.663	40	5		AFBBRO
CC[N+](C)(C)[C@@H](C)c1ccccc1	6424750	167713392	/nfs/dbraw/zinc/71/33/92/167713392.db2.gz	HDOKKAIFLQXFTF-NSHDSACASA-N	1	0	178.299	2.844	40	5		AFBBRO
CC[N+](C)(CC)Cc1ccccc1	1561901	167713524	/nfs/dbraw/zinc/71/35/24/167713524.db2.gz	IVFSNAWJLNNRKU-UHFFFAOYSA-N	1	0	178.299	2.673	40	5		AFBBRO
C[C@H]1CCC[N+]2(CCCCC2)CC1	4747951	168612409	/nfs/dbraw/zinc/61/24/09/168612409.db2.gz	LXENMZCXIGMVPV-LBPRGKRZSA-N	1	0	182.331	2.807	40	5		AFBBRO
C[N+](C)(C)C1CCCCCCC1	5029977	168691774	/nfs/dbraw/zinc/69/17/74/168691774.db2.gz	WULNFMINZMIBRS-UHFFFAOYSA-N	1	0	170.320	2.806	40	5		AFBBRO
C[N+](C)(C)CCC1CCCCC1	1709107	168692184	/nfs/dbraw/zinc/69/21/84/168692184.db2.gz	DVNPFJRTTRZFGO-UHFFFAOYSA-N	1	0	170.320	2.663	40	5		AFBBRO
C[n+]1cccc2ccc3ccccc3c21	2541108	168696703	/nfs/dbraw/zinc/69/67/03/168696703.db2.gz	FFDQLKHTYULTRK-UHFFFAOYSA-N	1	0	194.257	2.818	40	5		AFBBRO
Fc1ccc2c[n+]3ccccc3cc2c1	1713648	169083955	/nfs/dbraw/zinc/08/39/55/169083955.db2.gz	RTVFPDUPKCXGAX-UHFFFAOYSA-N	1	0	198.220	2.718	40	5		AFBBRO
Fc1ccc2cc3cccc[n+]3cc2c1	1579149	169085193	/nfs/dbraw/zinc/08/51/93/169085193.db2.gz	VKHLIQGHEWDIHX-UHFFFAOYSA-N	1	0	198.220	2.718	40	5		AFBBRO
Fc1cccc2cc3cccc[n+]3cc12	1713645	169087492	/nfs/dbraw/zinc/08/74/92/169087492.db2.gz	YKRHQAIHJWZQHU-UHFFFAOYSA-N	1	0	198.220	2.718	40	5		AFBBRO
[NH2+]=c1ccc2ccc3ccccn3c-2c1	334160114	169144782	/nfs/dbraw/zinc/14/47/82/169144782.db2.gz	XJBARQYBLOTCGR-UHFFFAOYSA-N	1	0	194.237	2.524	40	5		AFBBRO
C[N+]1(C2CCCCC2)CCCCC1	1720065	171002296	/nfs/dbraw/zinc/00/22/96/171002296.db2.gz	WRBHPVSDEUXZLC-UHFFFAOYSA-N	1	0	182.331	2.950	40	5		AFBBRO
C[N+]1(C)CC=CC[C@H]1c1ccccc1	3198042	171009539	/nfs/dbraw/zinc/00/95/39/171009539.db2.gz	LJUPSYJKVKGLEJ-ZDUSSCGKSA-N	1	0	188.294	2.764	40	5		AFBBRO
C[N+]1(C)CCC[C@H]1c1ccccc1	4536548	171013247	/nfs/dbraw/zinc/01/32/47/171013247.db2.gz	NNGVUCVPEZHVEP-LBPRGKRZSA-N	1	0	176.283	2.598	40	5		AFBBRO
Cc1cc(C)c(C[N+](C)(C)C)c(C)c1	1555238	342947084	/nfs/dbraw/zinc/94/70/84/342947084.db2.gz	UKRUMBUOQYHIOJ-UHFFFAOYSA-N	1	0	192.326	2.818	40	5		AFBBRO
CC[N+](C)(CC)CSCC(C)C	1568280	342947934	/nfs/dbraw/zinc/94/79/34/342947934.db2.gz	QZENUAJUWYZGQQ-UHFFFAOYSA-N	1	0	190.376	2.820	40	5		AFBBRO
C[N+](C)(C)CCc1ccc(Cl)cc1	1598784	342950895	/nfs/dbraw/zinc/95/08/95/342950895.db2.gz	HFSROLTYSUHMBO-UHFFFAOYSA-N	1	0	198.717	2.589	40	5		AFBBRO
C[N+]12CCCc3cccc(c31)CCC2	1621764	342952617	/nfs/dbraw/zinc/95/26/17/342952617.db2.gz	MDWZIHPBIGDFDH-UHFFFAOYSA-N	1	0	188.294	2.516	40	5		AFBBRO
CC[N+](C)(CC)c1ccccc1	1627266	342953060	/nfs/dbraw/zinc/95/30/60/342953060.db2.gz	VXXRVQGAGIGJHM-UHFFFAOYSA-N	1	0	164.272	2.664	40	5		AFBBRO
CCCC[N+]1(C)C[C@H]2CC=CC[C@@H]2C1	1677229	342957183	/nfs/dbraw/zinc/95/71/83/342957183.db2.gz	SMSZWBPHIXRRQJ-CHWSQXEVSA-N	1	0	194.342	2.829	40	5		AFBBRO
Cc1cccc2cc3ccccc3c[n+]12	1713667	342961397	/nfs/dbraw/zinc/96/13/97/342961397.db2.gz	AVDQMHZPNUUWOK-UHFFFAOYSA-N	1	0	194.257	2.887	40	5		AFBBRO
CC[N+](C)(C)[C@H](C)c1ccccc1	1724269	342962319	/nfs/dbraw/zinc/96/23/19/342962319.db2.gz	HDOKKAIFLQXFTF-LLVKDONJSA-N	1	0	178.299	2.844	40	5		AFBBRO
CC1(C)C[N+](C)(Cc2ccccc2)C1	1726980	342962659	/nfs/dbraw/zinc/96/26/59/342962659.db2.gz	NJUGEYKQZLPDNV-UHFFFAOYSA-N	1	0	190.310	2.673	40	5		AFBBRO
Cc1cccc(C[N+](C)(C)C)c1C	1758841	342964113	/nfs/dbraw/zinc/96/41/13/342964113.db2.gz	VVUHXNXULKQSPQ-UHFFFAOYSA-N	1	0	178.299	2.510	40	5		AFBBRO
CC(C)C[N+]1(C)Cc2ccccc2C1	3635056	342982928	/nfs/dbraw/zinc/98/29/28/342982928.db2.gz	ZFMNAKYGWJSEHH-UHFFFAOYSA-N	1	0	190.310	2.803	40	5		AFBBRO
CC1=C[C@@H](C)[C@H](C[N+](C)(C)C)[C@@H](C)C1	4424413	342992034	/nfs/dbraw/zinc/99/20/34/342992034.db2.gz	BMJOTGJLAJOLGB-AGIUHOORSA-N	1	0	196.358	2.931	40	5		AFBBRO
CCCC[N+]1(C)C[C@H]2CC=CC[C@H]2C1	12402973	343030547	/nfs/dbraw/zinc/03/05/47/343030547.db2.gz	SMSZWBPHIXRRQJ-PBWFPOADSA-N	1	0	194.342	2.829	40	5		AFBBRO
CC[N+]1(CC)[C@@H](C)CCC[C@H]1C	17951653	343047459	/nfs/dbraw/zinc/04/74/59/343047459.db2.gz	YWZGBJRUJMCHLS-PHIMTYICSA-N	1	0	170.320	2.804	40	5		AFBBRO
CC[N+]1(CC)Cc2ccccc2C1	64220181	343407312	/nfs/dbraw/zinc/40/73/12/343407312.db2.gz	DBPAZOXKWZQWKB-UHFFFAOYSA-N	1	0	176.283	2.557	40	5		AFBBRO
CC1=C[C@@H](C)[C@@H](C[N+](C)(C)C)[C@H](C)C1	106533543	343738165	/nfs/dbraw/zinc/73/81/65/343738165.db2.gz	BMJOTGJLAJOLGB-JHJVBQTASA-N	1	0	196.358	2.931	40	5		AFBBRO
CC(C)(c1ccccc1)[N+](C)(C)C	1555458	351287228	/nfs/dbraw/zinc/28/72/28/351287228.db2.gz	UQGRFGNSADNFSU-UHFFFAOYSA-N	1	0	178.299	2.628	40	5		AFBBRO
C[N+]1(C)CC=CC[C@@H]1c1ccccc1	1585447	351288558	/nfs/dbraw/zinc/28/85/58/351288558.db2.gz	LJUPSYJKVKGLEJ-CYBMUJFWSA-N	1	0	188.294	2.764	40	5		AFBBRO
C[C@@H]1CCC[N+]2(CCCCC2)CC1	1646423	351291680	/nfs/dbraw/zinc/29/16/80/351291680.db2.gz	LXENMZCXIGMVPV-GFCCVEGCSA-N	1	0	182.331	2.807	40	5		AFBBRO
CC(C)=C[C@@H]1[C@@H](C[N+](C)(C)C)C1(C)C	2102902	351304191	/nfs/dbraw/zinc/30/41/91/351304191.db2.gz	QLILVQDSMKJWQS-VXGBXAGGSA-N	1	0	196.358	2.931	40	5	biogenic	AFBBRO
CC(C)=C[C@H]1[C@@H](C[N+](C)(C)C)C1(C)C	2102900	351304445	/nfs/dbraw/zinc/30/44/45/351304445.db2.gz	QLILVQDSMKJWQS-NWDGAFQWSA-N	1	0	196.358	2.931	40	5	biogenic	AFBBRO
CC(C)=C[C@H]1[C@H](C[N+](C)(C)C)C1(C)C	2102903	351304485	/nfs/dbraw/zinc/30/44/85/351304485.db2.gz	QLILVQDSMKJWQS-RYUDHWBXSA-N	1	0	196.358	2.931	40	5	biogenic	AFBBRO
CC(C)=C[C@@H]1[C@H](C[N+](C)(C)C)C1(C)C	2102905	351304658	/nfs/dbraw/zinc/30/46/58/351304658.db2.gz	QLILVQDSMKJWQS-NEPJUHHUSA-N	1	0	196.358	2.931	40	5	biogenic	AFBBRO
C[C@@H]1CCCCC[N+]12CCCC2	4747949	351332105	/nfs/dbraw/zinc/33/21/05/351332105.db2.gz	ZFEMVASKPXLUME-LLVKDONJSA-N	1	0	168.304	2.560	40	5		AFBBRO
C[N@+]1(Cc2ccccc2)C=CC=CC1	256013933	371738585	/nfs/dbraw/zinc/73/85/85/371738585.db2.gz	YPLACFZZMRDYLC-AWEZNQCLSA-N	1	0	186.278	2.717	40	5		AFBBRO
C[N@@+]1(Cc2ccccc2)C=CC=CC1	256013934	371738836	/nfs/dbraw/zinc/73/88/36/371738836.db2.gz	YPLACFZZMRDYLC-CQSZACIVSA-N	1	0	186.278	2.717	40	5		AFBBRO