smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CC(=O)Nc1nc2c(s1)C[C@@H]1[C@](C)(CO)[C@H](O)CC[C@@]1(C)[C@@H]2CC(=O)NCCN(C)C	ZINC000004222256	291449819	/nfs/dbraw/zinc/44/98/19/291449819.db2.gz	LGMRVRARSOSNAC-LUAASJNPSA-N	0	3	452.621	1.585	10	0		JDAEHN
CCN(CC)CCOC(=O)[C@@H]1N2C(=O)[C@@H](NC(=O)c3c(OC)cccc3OC)[C@H]2SC1(C)C	ZINC000004214369	194384953	/nfs/dbraw/zinc/38/49/53/194384953.db2.gz	HBOSVRMWGCNXAB-LVCYWYKZSA-N	0	3	479.599	1.750	10	0	in-man	JDAEHN
CN(C)CCN(C)[C@H]1[C@@H](CN(Cc2ccc(F)cc2)Cc2ccc(F)cc2)O[C@@H](CO)[C@H]1O	ZINC000020464684	521748104	/nfs/dbraw/zinc/74/81/04/521748104.db2.gz	WFFKBXNWXUDNKY-WSOYEBOPSA-N	0	3	463.569	1.950	10	0		JDAEHN
COC(=O)c1c(OCCN2CCCCC2)cc(=O)n2c1CCN(C(=O)c1cc(C)nc(C)n1)CC2	ZINC000014988676	521776814	/nfs/dbraw/zinc/77/68/14/521776814.db2.gz	XKTKXNXRSTVYSG-UHFFFAOYSA-N	0	3	483.569	1.605	10	0		JDAEHN
CN(Cc1cccc(OCCN2CCN(C(=O)c3cccnc3)CC2)c1)C[C@@H]1CCC(=O)N1	ZINC000014968380	523318742	/nfs/dbraw/zinc/31/87/42/523318742.db2.gz	JAKJNBCDUKYLQW-QFIPXVFZSA-N	0	3	451.571	1.629	10	0		JDAEHN
CCN1CCN(CCNS(=O)(=O)c2cc(Br)cc3c2N(C(=O)C2CC2)CC3)CC1	ZINC000020114102	555651870	/nfs/dbraw/zinc/65/18/70/555651870.db2.gz	SIDUGDLBTAPNRS-UHFFFAOYSA-N	0	3	485.448	1.664	10	0		JDAEHN
NC(=O)C1(N2CCCCC2)CCN(C(=O)CN2N=C(c3nc(-c4ccccc4)no3)CCC2=O)CC1	ZINC000072329654	569702574	/nfs/dbraw/zinc/70/25/74/569702574.db2.gz	MWIPTITXKSUHAE-UHFFFAOYSA-N	0	3	493.568	1.396	10	0		JDAEHN
CCCN1CCN(CCCNC(=O)Cn2nc(CC)n3c(cc4c3cccc4OC)c2=O)CC1	ZINC000020384622	519857303	/nfs/dbraw/zinc/85/73/03/519857303.db2.gz	ILTGWJILKKFRFK-UHFFFAOYSA-N	0	3	468.602	1.754	10	0		JDAEHN
CCN1CCC[C@H]1CNC(=O)c1nn(CCOC)c2c1CN(C(=O)Cc1cccs1)CC2	ZINC000014743702	521657491	/nfs/dbraw/zinc/65/74/91/521657491.db2.gz	XDODDZHKIRKFCY-KRWDZBQOSA-N	0	3	459.616	1.933	10	0		JDAEHN
CCCn1nnc2cc(S(=O)(=O)N3CCC[C@@H]3C(=O)NCCN3CCCCCC3)ccc21	ZINC000015863982	556038650	/nfs/dbraw/zinc/03/86/50/556038650.db2.gz	VRMYUDKBSYBTGL-OAQYLSRUSA-N	0	3	462.620	1.987	10	0		JDAEHN
Cc1ccc(S(=O)(=O)N(CCN2CCCC[C@@H]2C)CCS(=O)(=O)N2CCNCC2)cc1	ZINC000015869002	556048089	/nfs/dbraw/zinc/04/80/89/556048089.db2.gz	QJNSSBOPVLTGHG-FQEVSTJZSA-N	0	3	472.677	1.095	10	0		JDAEHN
COC(=O)C1CCN(C(=O)CC[C@H]2CNC(=O)[C@@H]3[C@@H](CCN3Cc3ccccc3)N2C)CC1	ZINC000035442339	560079462	/nfs/dbraw/zinc/07/94/62/560079462.db2.gz	XTBFVTURZGXKLG-XJUOHMSHSA-N	0	3	456.587	1.252	10	0	biogenic	JDAEHN
COc1ccc(-c2cn(C[C@H]3C[C@H]4CCN3C[C@@H]4C(=O)N3CCC(C(N)=O)CC3)nn2)cc1	ZINC000008299716	560108208	/nfs/dbraw/zinc/10/82/08/560108208.db2.gz	RBXZLCSMVIMBQP-SBHAEUEKSA-N	0	3	452.559	1.388	10	0	biogenic	JDAEHN
COc1cccc(C(=O)N2CCC3(CC2)OC[C@H](C(=O)NCCN(C)C)N3C(=O)c2ccccc2)c1	ZINC000096274393	569739920	/nfs/dbraw/zinc/73/99/20/569739920.db2.gz	QETNAWVMUGAOST-HSZRJFAPSA-N	0	3	494.592	1.847	10	0		JDAEHN
Cc1ccc(CN2CCCn3nc(C(=O)NCC(=O)NCCN4CCCCC4)cc3C2=O)cc1	ZINC000037576503	569796125	/nfs/dbraw/zinc/79/61/25/569796125.db2.gz	BZUJOGOKOYIJOM-UHFFFAOYSA-N	0	3	466.586	1.570	10	0		JDAEHN
CCN1CCC[C@@H]1CNC(=O)c1nn(CCOC)c2c1CN(C(=O)Cc1cccs1)CC2	ZINC000014743701	521639542	/nfs/dbraw/zinc/63/95/42/521639542.db2.gz	XDODDZHKIRKFCY-QGZVFWFLSA-N	0	3	459.616	1.933	10	0		JDAEHN
Cc1ccc(C)c(S(=O)(=O)N(CCC(=O)N2CCNCC2)CCN2CCCC[C@@H]2C)c1	ZINC000045945249	524186905	/nfs/dbraw/zinc/18/69/05/524186905.db2.gz	UWSZJWUNSVSLCN-NRFANRHFSA-N	0	3	450.649	1.990	10	0		JDAEHN
CN1CCN(CCCNC(=O)[C@@H]2[C@H]3C=C[C@]4(CN(Cc5ccccc5Cl)C(=O)[C@@H]24)O3)CC1	ZINC000020113562	555651086	/nfs/dbraw/zinc/65/10/86/555651086.db2.gz	ZLGUABDEODKMKM-GECPAALWSA-N	0	3	458.990	1.376	10	0		JDAEHN
Cc1ccc(S(=O)(=O)N(CCN2CCCC[C@H]2C)CCS(=O)(=O)N2CCNCC2)cc1	ZINC000015869001	556047872	/nfs/dbraw/zinc/04/78/72/556047872.db2.gz	QJNSSBOPVLTGHG-HXUWFJFHSA-N	0	3	472.677	1.095	10	0		JDAEHN
Cc1cc(C)c(S(=O)(=O)N(CCN2CCCC[C@H]2C)CC(=O)N2CCNCC2)c(C)c1	ZINC000230101846	570044847	/nfs/dbraw/zinc/04/48/47/570044847.db2.gz	FVDKBXIOIXOXMX-OAQYLSRUSA-N	0	3	450.649	1.909	10	0		JDAEHN
CCCN1CCN(CCCNC(=O)Cn2nc(C)n3c(cc4cc(OC)ccc43)c2=O)CC1	ZINC000020384643	519857361	/nfs/dbraw/zinc/85/73/61/519857361.db2.gz	XELQCWHOMJDSDP-UHFFFAOYSA-N	0	3	454.575	1.500	10	0		JDAEHN
CCCN1CCN(CCCNC(=O)Cn2nc(C)n3c(cc4c3cccc4OC)c2=O)CC1	ZINC000020384563	519857545	/nfs/dbraw/zinc/85/75/45/519857545.db2.gz	USERFDFFRZOODM-UHFFFAOYSA-N	0	3	454.575	1.500	10	0		JDAEHN
CN(Cc1cccc(OCCN2CCN(C(=O)c3cccnc3)CC2)c1)C[C@H]1CCC(=O)N1	ZINC000014968385	523319190	/nfs/dbraw/zinc/31/91/90/523319190.db2.gz	JAKJNBCDUKYLQW-JOCHJYFZSA-N	0	3	451.571	1.629	10	0		JDAEHN
O=C(Nc1ccccc1)c1nnc(C(=O)N2CCC[C@H](C(=O)NCCN3CCCC3)C2)s1	ZINC000033263453	527399989	/nfs/dbraw/zinc/39/99/89/527399989.db2.gz	YKFUNYQRDIYTFJ-INIZCTEOSA-N	0	3	456.572	1.855	10	0		JDAEHN
O=C(C[C@@H]1O[C@H](CNCc2cccc(Cl)c2)[C@@H](O)[C@H]1O)N1CCN(c2ccccn2)CC1	ZINC000015675301	291464109	/nfs/dbraw/zinc/46/41/09/291464109.db2.gz	PWJWVOHZHNVSLR-JFSTXAPLSA-N	0	3	460.962	1.053	10	0	biogenic	JDAEHN
Nc1ncc(Br)cc1S(=O)(=O)NCCC(=O)N1CCN(C2CCCC2)CC1	ZINC000020487681	527563546	/nfs/dbraw/zinc/56/35/46/527563546.db2.gz	XCTKMZTXNJOIDU-UHFFFAOYSA-N	0	3	460.398	1.182	10	0		JDAEHN
O=C(Nc1ccccc1)c1nnc(C(=O)N2CCC[C@@H](C(=O)NCCN3CCCC3)C2)s1	ZINC000033263452	527399886	/nfs/dbraw/zinc/39/98/86/527399886.db2.gz	YKFUNYQRDIYTFJ-MRXNPFEDSA-N	0	3	456.572	1.855	10	0		JDAEHN
COc1cccc(C(=O)N2CCC3(CC2)OC[C@@H](C(=O)NCCN(C)C)N3C(=O)c2ccccc2)c1	ZINC000096274392	537080493	/nfs/dbraw/zinc/08/04/93/537080493.db2.gz	QETNAWVMUGAOST-QHCPKHFHSA-N	0	3	494.592	1.847	10	0		JDAEHN
COc1cc(NC2=N[C@@H]3[C@H](S2)[C@@H](C(=O)NCCN2CCCCC2)C[C@@H](O)[C@@H]3O)cc(OC)c1	ZINC000008636529	522735640	/nfs/dbraw/zinc/73/56/40/522735640.db2.gz	YSUMOZGQHBAZKP-HGJUEJDCSA-N	0	3	478.615	1.300	10	0	biogenic	JDAEHN
CN1CCN(CCCNC(=O)[C@H]2[C@H]3C=C[C@]4(CN(Cc5ccccc5Cl)C(=O)[C@@H]24)O3)CC1	ZINC000020113565	555650940	/nfs/dbraw/zinc/65/09/40/555650940.db2.gz	ZLGUABDEODKMKM-OOICKAIWSA-N	0	3	458.990	1.376	10	0		JDAEHN
CCCn1nnc2cc(S(=O)(=O)N3CCC[C@H]3C(=O)NCCN3CCCCCC3)ccc21	ZINC000015863983	556038657	/nfs/dbraw/zinc/03/86/57/556038657.db2.gz	VRMYUDKBSYBTGL-NRFANRHFSA-N	0	3	462.620	1.987	10	0		JDAEHN
COC[C@H]1CCCN1C(=O)CC[C@H]1CNC(=O)[C@@H]2[C@@H](CCN2Cc2ccc(OC)cc2)N1C	ZINC000035442553	560079811	/nfs/dbraw/zinc/07/98/11/560079811.db2.gz	OSBHHEUDGDTSMY-IKJKNFHUSA-N	0	3	458.603	1.486	10	0	biogenic	JDAEHN
CC(C)(N)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](Cc1c[nH]c2ccccc12)NC=O	ZINC000001554197	562921341	/nfs/dbraw/zinc/92/13/41/562921341.db2.gz	UJVDJAPJQWZRFR-DHIUTWEWSA-N	0	3	474.565	1.845	10	0	world	JDAEHN
Cc1cc(C)c(S(=O)(=O)N(CCN2CCCC[C@@H]2C)CC(=O)N2CCNCC2)c(C)c1	ZINC000045974745	524315681	/nfs/dbraw/zinc/31/56/81/524315681.db2.gz	FVDKBXIOIXOXMX-NRFANRHFSA-N	0	3	450.649	1.909	10	0		JDAEHN
COc1cccc(Cn2c(=O)c(C(=O)NCCN(C)C)nn(-c3ccc(C(F)(F)F)cc3)c2=O)c1	ZINC000036087656	526106669	/nfs/dbraw/zinc/10/66/69/526106669.db2.gz	FHQQTASVJNJYMI-UHFFFAOYSA-N	0	3	491.470	1.761	10	0		JDAEHN
O=S(=O)(c1cccc(S(=O)(=O)N2CCC(N3CCCCC3)CC2)c1)N1CCOCC1	ZINC000004374337	527286277	/nfs/dbraw/zinc/28/62/77/527286277.db2.gz	WVJLYVIQGLXBBY-UHFFFAOYSA-N	0	3	457.618	1.347	10	0		JDAEHN