smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CCOC(=O)C1=C(CN2CCN(C3CCCCC3)CC2)NC(=O)N[C@H]1c1ccc([N+](=O)[O-])cc1	ZINC000067286322	569683851	/nfs/dbraw/zinc/68/38/51/569683851.db2.gz	VAOLSXUJCLIPIL-QFIPXVFZSA-N	0	3	471.558	2.716	50	5		JFBAHN
CCN1CCN(C[C@H](C)CNc2ccc(S(=O)(=O)N3C[C@@H](C)C[C@H](C)C3)cc2[N+](=O)[O-])CC1	ZINC000040149307	569818805	/nfs/dbraw/zinc/81/88/05/569818805.db2.gz	WOWCAAZOLJJVEG-SLFFLAALSA-N	0	3	481.663	2.947	50	5		JFBAHN
O=C(NCCN1CCCCC1)[C@H](C1CCCC1)N1CCN(C(=O)c2ccc([N+](=O)[O-])cc2)CC1	ZINC000036255068	526308091	/nfs/dbraw/zinc/30/80/91/526308091.db2.gz	ONSWUHWTLZEEDG-QHCPKHFHSA-N	0	3	471.602	2.514	50	5		JFBAHN
CCCOc1ccc(N2C(=O)C[C@H](NC3CCN(c4ccc([N+](=O)[O-])cn4)CC3)C2=O)cc1	ZINC000018217952	556312493	/nfs/dbraw/zinc/31/24/93/556312493.db2.gz	LLMCYTFTQPANLJ-FQEVSTJZSA-N	0	3	453.499	2.669	50	5		JFBAHN
CN1CCN(Cc2ccc(CNc3ccc(S(=O)(=O)N4CCCC4)cc3[N+](=O)[O-])cc2)CC1	ZINC000032932649	556547858	/nfs/dbraw/zinc/54/78/58/556547858.db2.gz	BEEPAKWYAJMXRU-UHFFFAOYSA-N	0	3	473.599	2.739	50	5		JFBAHN
NC(=O)C1(N2CCCCC2)CCN(c2ccc(N3C(=O)[C@H]4CCCC[C@@H]4C3=O)cc2[N+](=O)[O-])CC1	ZINC000100091103	569752747	/nfs/dbraw/zinc/75/27/47/569752747.db2.gz	FTADEMCEJYDVGA-OALUTQOASA-N	0	3	483.569	2.585	50	5		JFBAHN
CN(C)CCNC(=O)[C@H]1Cc2cc([N+](=O)[O-])ccc2N2CCN(c3cccc(Cl)c3)C[C@@H]12	ZINC000169677218	569868550	/nfs/dbraw/zinc/86/85/50/569868550.db2.gz	JALSMNUWMPCECJ-UNMCSNQZSA-N	0	3	457.962	2.794	50	5		JFBAHN
CCN(CC)S(=O)(=O)c1ccc(NCc2ccc(CN3CCN(C)CC3)cc2)c([N+](=O)[O-])c1	ZINC000032932650	556547921	/nfs/dbraw/zinc/54/79/21/556547921.db2.gz	JSAOGYNCVQHLBR-UHFFFAOYSA-N	0	3	475.615	2.985	50	5		JFBAHN
NC(=O)C1(N2CCCCC2)CCN(c2ccc(N3C(=O)[C@@H]4CCCC[C@@H]4C3=O)cc2[N+](=O)[O-])CC1	ZINC000020738707	195213991	/nfs/dbraw/zinc/21/39/91/195213991.db2.gz	FTADEMCEJYDVGA-KDURUIRLSA-N	0	3	483.569	2.585	50	5		JFBAHN
C[C@@H]1CC[C@@H]2C(=O)N(c3ccc(N4CCC(C(N)=O)(N5CCCCC5)CC4)c([N+](=O)[O-])c3)C(=O)[C@H]2C1	ZINC000253388839	570095508	/nfs/dbraw/zinc/09/55/08/570095508.db2.gz	URVWIKSPCFQDHD-HOJAQTOUSA-N	0	3	497.596	2.831	50	5		JFBAHN
Cc1c(Br)c([N+](=O)[O-])nn1CC(=O)N1CCN(C23CC4CC(CC(C4)C2)C3)CC1	ZINC000004127362	194380745	/nfs/dbraw/zinc/38/07/45/194380745.db2.gz	MGXIPEDNGLURJP-UHFFFAOYSA-N	0	3	466.380	2.975	50	5		JFBAHN
C[C@H](NC[C@H](O)COc1ccc(S(=O)(=O)N2CCCC2)cc1[N+](=O)[O-])c1ccc(F)cc1	ZINC000009703982	194901735	/nfs/dbraw/zinc/90/17/35/194901735.db2.gz	NRAIKDIGDCVUEV-YJBOKZPZSA-N	0	3	467.519	2.609	50	5		JFBAHN
C[C@@H](NC[C@H](O)COc1ccc(S(=O)(=O)N2CCCC2)cc1[N+](=O)[O-])c1ccc(F)cc1	ZINC000009703983	555429264	/nfs/dbraw/zinc/42/92/64/555429264.db2.gz	NRAIKDIGDCVUEV-QAPCUYQASA-N	0	3	467.519	2.609	50	5		JFBAHN
CN(C)CCNC(=O)[C@@H]1Cc2cc([N+](=O)[O-])ccc2N2CCN(c3cccc(Cl)c3)C[C@@H]12	ZINC000169677217	569868508	/nfs/dbraw/zinc/86/85/08/569868508.db2.gz	JALSMNUWMPCECJ-IRLDBZIGSA-N	0	3	457.962	2.794	50	5		JFBAHN
C[C@@H]1CC[C@H]2C(=O)N(c3ccc(N4CCC(C(N)=O)(N5CCCCC5)CC4)c([N+](=O)[O-])c3)C(=O)[C@@H]2C1	ZINC000020739914	195214519	/nfs/dbraw/zinc/21/45/19/195214519.db2.gz	URVWIKSPCFQDHD-MISYRCLQSA-N	0	3	497.596	2.831	50	5		JFBAHN
CN(C)CCNC(=O)[C@H]1Cc2cc([N+](=O)[O-])ccc2N2CCN(c3cccc(Cl)c3)C[C@H]12	ZINC000035870288	569718066	/nfs/dbraw/zinc/71/80/66/569718066.db2.gz	JALSMNUWMPCECJ-RBBKRZOGSA-N	0	3	457.962	2.794	50	5		JFBAHN
CN(C)CCNC(=O)[C@@H]1Cc2cc([N+](=O)[O-])ccc2N2CCN(c3cccc(Cl)c3)C[C@H]12	ZINC000035870287	569718132	/nfs/dbraw/zinc/71/81/32/569718132.db2.gz	JALSMNUWMPCECJ-IFMALSPDSA-N	0	3	457.962	2.794	50	5		JFBAHN
C[C@@H]1C[C@H](C)CN(S(=O)(=O)c2ccc(NCCCCN3CCN(C)CC3)c([N+](=O)[O-])c2)C1	ZINC000029619470	556354244	/nfs/dbraw/zinc/35/42/44/556354244.db2.gz	HTKBQOUCHHBMAY-KDURUIRLSA-N	0	3	467.636	2.701	50	5		JFBAHN
CCOC(=O)C1=C(C)N=C2SC=C(CC(=O)NCCN(C)C)N2[C@H]1c1cccc([N+](=O)[O-])c1	ZINC000100894934	569774619	/nfs/dbraw/zinc/77/46/19/569774619.db2.gz	OEMMSQSFNZJYST-FQEVSTJZSA-N	0	3	473.555	2.801	50	5		JFBAHN
CCOCCCNCC(=O)Nc1ccc([N+](=O)[O-])cc1C(=O)Nc1ccc2c(c1)OCCO2	ZINC000020155186	555675331	/nfs/dbraw/zinc/67/53/31/555675331.db2.gz	VWNUXPMBQUTJCL-UHFFFAOYSA-N	0	3	458.471	2.573	50	5		JFBAHN
C[C@@H]1CC[C@H]2C(=O)N(c3ccc(N4CCC(C(N)=O)(N5CCCCC5)CC4)c([N+](=O)[O-])c3)C(=O)[C@H]2C1	ZINC000253388840	570095494	/nfs/dbraw/zinc/09/54/94/570095494.db2.gz	URVWIKSPCFQDHD-RLLQIKCJSA-N	0	3	497.596	2.831	50	5		JFBAHN
CCN1CCN(CCCCNc2ccc(S(=O)(=O)N3CCC[C@H](C)C3)cc2[N+](=O)[O-])CC1	ZINC000032916218	556540203	/nfs/dbraw/zinc/54/02/03/556540203.db2.gz	AFRVQFVBJKCCJW-IBGZPJMESA-N	0	3	467.636	2.845	50	5		JFBAHN
C[C@@H]1CC[C@@H]2C(=O)N(c3ccc(N4CCC(C(N)=O)(N5CCCCC5)CC4)c([N+](=O)[O-])c3)C(=O)[C@@H]2C1	ZINC000004030468	194370742	/nfs/dbraw/zinc/37/07/42/194370742.db2.gz	URVWIKSPCFQDHD-YZGWKJHDSA-N	0	3	497.596	2.831	50	5		JFBAHN
Cc1cc(N2CCN(c3cc(N4CCN(CCO)CC4)ccc3[N+](=O)[O-])CC2)c2ccccc2n1	ZINC000009720426	555452010	/nfs/dbraw/zinc/45/20/10/555452010.db2.gz	FIHLVLBIZMFDLZ-UHFFFAOYSA-N	0	3	476.581	2.892	50	5		JFBAHN
CCCOc1ccc(N2C(=O)C[C@@H](NC3CCN(c4ncccc4[N+](=O)[O-])CC3)C2=O)cc1	ZINC000018217962	556312455	/nfs/dbraw/zinc/31/24/55/556312455.db2.gz	ZEQMMMKSNUKTAP-LJQANCHMSA-N	0	3	453.499	2.669	50	5		JFBAHN
C[C@@H]1C[C@@H](C)CN(S(=O)(=O)c2ccc(NCCCCN3CCN(C)CC3)c([N+](=O)[O-])c2)C1	ZINC000029619468	556354282	/nfs/dbraw/zinc/35/42/82/556354282.db2.gz	HTKBQOUCHHBMAY-RTBURBONSA-N	0	3	467.636	2.701	50	5		JFBAHN
CCN1CCN(CCCCNc2ccc(S(=O)(=O)N3CCC[C@@H](C)C3)cc2[N+](=O)[O-])CC1	ZINC000032916217	556540229	/nfs/dbraw/zinc/54/02/29/556540229.db2.gz	AFRVQFVBJKCCJW-LJQANCHMSA-N	0	3	467.636	2.845	50	5		JFBAHN
NC(=O)C1(N2CCCCC2)CCN(c2ccc(N3C(=O)[C@@H]4CCCC[C@H]4C3=O)cc2[N+](=O)[O-])CC1	ZINC000004030478	194370711	/nfs/dbraw/zinc/37/07/11/194370711.db2.gz	FTADEMCEJYDVGA-RTBURBONSA-N	0	3	483.569	2.585	50	5		JFBAHN
C[C@@H](NC[C@@H](O)COc1ccc(S(=O)(=O)N2CCCC2)cc1[N+](=O)[O-])c1ccc(F)cc1	ZINC000009703985	555429209	/nfs/dbraw/zinc/42/92/09/555429209.db2.gz	NRAIKDIGDCVUEV-CRAIPNDOSA-N	0	3	467.519	2.609	50	5		JFBAHN
CCCOc1ccc(N2C(=O)C[C@@H](NC3CCN(c4ccc([N+](=O)[O-])cn4)CC3)C2=O)cc1	ZINC000010078790	555616451	/nfs/dbraw/zinc/61/64/51/555616451.db2.gz	LLMCYTFTQPANLJ-HXUWFJFHSA-N	0	3	453.499	2.669	50	5		JFBAHN
C[C@H]1C[C@H](C)CN(S(=O)(=O)c2ccc(NCCCCN3CCN(C)CC3)c([N+](=O)[O-])c2)C1	ZINC000029619473	556354193	/nfs/dbraw/zinc/35/41/93/556354193.db2.gz	HTKBQOUCHHBMAY-OALUTQOASA-N	0	3	467.636	2.701	50	5		JFBAHN
CCCOc1ccc(N2C(=O)C[C@H](NC3CCN(c4ncccc4[N+](=O)[O-])CC3)C2=O)cc1	ZINC000100211101	569755524	/nfs/dbraw/zinc/75/55/24/569755524.db2.gz	ZEQMMMKSNUKTAP-IBGZPJMESA-N	0	3	453.499	2.669	50	5		JFBAHN
CCOC(=O)C1=C(C)N=C2SC=C(CC(=O)NCCN(C)C)N2[C@@H]1c1cccc([N+](=O)[O-])c1	ZINC000100894933	569774580	/nfs/dbraw/zinc/77/45/80/569774580.db2.gz	OEMMSQSFNZJYST-HXUWFJFHSA-N	0	3	473.555	2.801	50	5		JFBAHN
CN(C)C[C@H](O)COc1ccc(Nc2ccc(S(=O)(=O)N3CCCCC3)cc2[N+](=O)[O-])cc1	ZINC000062581806	569611827	/nfs/dbraw/zinc/61/18/27/569611827.db2.gz	VDZCOQDUXFOEPU-SFHVURJKSA-N	0	3	478.571	2.814	50	5		JFBAHN
CCOC(=O)C1=C(CN2CCN(C3CCCCC3)CC2)NC(=O)N[C@@H]1c1ccc([N+](=O)[O-])cc1	ZINC000067286319	569683871	/nfs/dbraw/zinc/68/38/71/569683871.db2.gz	VAOLSXUJCLIPIL-JOCHJYFZSA-N	0	3	471.558	2.716	50	5		JFBAHN
O=C(NCCN1CCCCC1)[C@@H](C1CCCC1)N1CCN(C(=O)c2ccc([N+](=O)[O-])cc2)CC1	ZINC000036255070	526307997	/nfs/dbraw/zinc/30/79/97/526307997.db2.gz	ONSWUHWTLZEEDG-HSZRJFAPSA-N	0	3	471.602	2.514	50	5		JFBAHN
CCc1ccc([C@H](CNc2ccc([N+](=O)[O-])cc2S(=O)(=O)N2CCOCC2)N(C)C)cc1	ZINC000015129047	555879150	/nfs/dbraw/zinc/87/91/50/555879150.db2.gz	DZCNWZYSTIUFPD-NRFANRHFSA-N	0	3	462.572	2.893	50	5		JFBAHN
CCc1ccc([C@@H](CNc2ccc([N+](=O)[O-])cc2S(=O)(=O)N2CCOCC2)N(C)C)cc1	ZINC000015129046	555879193	/nfs/dbraw/zinc/87/91/93/555879193.db2.gz	DZCNWZYSTIUFPD-OAQYLSRUSA-N	0	3	462.572	2.893	50	5		JFBAHN
CCN1CCN(c2ccc(Nc3ccc(S(=O)(=O)N4CCOCC4)cc3[N+](=O)[O-])c(C)c2)CC1	ZINC000062417808	569610943	/nfs/dbraw/zinc/61/09/43/569610943.db2.gz	HARSRIZFRGYTSJ-UHFFFAOYSA-N	0	3	489.598	2.810	50	5		JFBAHN
CN(C)C[C@@H](O)COc1ccc(Nc2ccc(S(=O)(=O)N3CCCCC3)cc2[N+](=O)[O-])cc1	ZINC000062581809	569611850	/nfs/dbraw/zinc/61/18/50/569611850.db2.gz	VDZCOQDUXFOEPU-GOSISDBHSA-N	0	3	478.571	2.814	50	5		JFBAHN
CCN1CCN(C[C@@H](C)CNc2ccc(S(=O)(=O)N3C[C@H](C)C[C@H](C)C3)cc2[N+](=O)[O-])CC1	ZINC000040149304	569818840	/nfs/dbraw/zinc/81/88/40/569818840.db2.gz	WOWCAAZOLJJVEG-ZCNNSNEGSA-N	0	3	481.663	2.947	50	5		JFBAHN
CCN1CCN(C[C@H](C)CNc2ccc(S(=O)(=O)N3C[C@H](C)C[C@@H](C)C3)cc2[N+](=O)[O-])CC1	ZINC000229820718	570041314	/nfs/dbraw/zinc/04/13/14/570041314.db2.gz	WOWCAAZOLJJVEG-VAMGGRTRSA-N	0	3	481.663	2.947	50	5		JFBAHN
CCOCCCNCC(=O)Nc1ccc([N+](=O)[O-])cc1C(=O)Nc1ccc(C(=O)OCC)cc1	ZINC000020155184	555675338	/nfs/dbraw/zinc/67/53/38/555675338.db2.gz	CUMNXJQZMBLXRZ-UHFFFAOYSA-N	0	3	472.498	2.979	50	5		JFBAHN
Cc1ccc(S(=O)(=O)N2CCN(c3cc(N4CCCCC4)nc(C)n3)CC2)cc1[N+](=O)[O-]	ZINC000015671289	555928310	/nfs/dbraw/zinc/92/83/10/555928310.db2.gz	PXJFOHDMEJPTFO-UHFFFAOYSA-N	0	3	460.560	2.503	50	5		JFBAHN
CCN1CCN(C[C@H](C)CNc2ccc(S(=O)(=O)N3C[C@H](C)C[C@H](C)C3)cc2[N+](=O)[O-])CC1	ZINC000040149305	569818780	/nfs/dbraw/zinc/81/87/80/569818780.db2.gz	WOWCAAZOLJJVEG-HSALFYBXSA-N	0	3	481.663	2.947	50	5		JFBAHN
C[C@H](NC[C@@H](O)COc1ccc(S(=O)(=O)N2CCCC2)cc1[N+](=O)[O-])c1ccc(F)cc1	ZINC000009703984	194901674	/nfs/dbraw/zinc/90/16/74/194901674.db2.gz	NRAIKDIGDCVUEV-MAUKXSAKSA-N	0	3	467.519	2.609	50	5		JFBAHN
Cc1ccc(CN2CCN(C(=O)c3[nH]nc4c3CN(C(=O)c3ccccc3[N+](=O)[O-])CC4)CC2)cc1	ZINC000034809653	569661403	/nfs/dbraw/zinc/66/14/03/569661403.db2.gz	UNHVSSACUOQQFT-UHFFFAOYSA-N	0	3	488.548	2.783	50	5		JFBAHN