smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
O=C1NC[C@@H]2C[N@@H+](C[C@H](O)Cn3cc([N+](=O)[O-])cn3)CCN2C1=O	ZINC000361572103	265245225	/nfs/dbraw/zinc/24/52/25/265245225.db2.gz	QANHVYGSZFVNRI-KOLCDFICSA-N	0	2	338.324	-2.205	20	5		EABDLN
CN(CC[NH+]1CCN(C(=O)[O-])CC1)C(=O)Cn1cnc([N+](=O)[O-])n1	ZINC000739684440	602496303	/nfs/dbraw/zinc/49/63/03/602496303.db2.gz	FOSCVPHGEUMWEC-UHFFFAOYSA-N	0	2	341.328	-1.060	20	5		EABDLN
COc1ccc(C(=O)NCC(=O)NOCC(N)=O)cc1[N+](=O)[O-]	ZINC000772938141	583276300	/nfs/dbraw/zinc/27/63/00/583276300.db2.gz	ANRDHKVUBZJUII-UHFFFAOYSA-N	0	2	326.265	-1.134	20	5		EABDLN
C[N@H+]1CCN(C(=O)Cn2cnc([N+](=O)[O-])n2)[C@H](CNC(=O)[O-])C1	ZINC000828507883	583363068	/nfs/dbraw/zinc/36/30/68/583363068.db2.gz	VLLNQGVAJFDVKV-MRVPVSSYSA-N	0	2	327.301	-1.404	20	5		EABDLN
C[N@@H+]1CCN(C(=O)Cn2cnc([N+](=O)[O-])n2)[C@H](CNC(=O)[O-])C1	ZINC000828507883	583363065	/nfs/dbraw/zinc/36/30/65/583363065.db2.gz	VLLNQGVAJFDVKV-MRVPVSSYSA-N	0	2	327.301	-1.404	20	5		EABDLN
C[N@H+]1CCN(C(=O)Cn2cnc([N+](=O)[O-])n2)[C@@H](CNC(=O)[O-])C1	ZINC000828507979	583363051	/nfs/dbraw/zinc/36/30/51/583363051.db2.gz	VLLNQGVAJFDVKV-QMMMGPOBSA-N	0	2	327.301	-1.404	20	5		EABDLN
C[N@@H+]1CCN(C(=O)Cn2cnc([N+](=O)[O-])n2)[C@@H](CNC(=O)[O-])C1	ZINC000828507979	583363047	/nfs/dbraw/zinc/36/30/47/583363047.db2.gz	VLLNQGVAJFDVKV-QMMMGPOBSA-N	0	2	327.301	-1.404	20	5		EABDLN
O=C([O-])C[C@@H]1C(=O)NCC[N@@H+]1C[C@@H](O)Cn1cc([N+](=O)[O-])cn1	ZINC000833207708	583378865	/nfs/dbraw/zinc/37/88/65/583378865.db2.gz	ONUZPIPJQAPOMJ-NXEZZACHSA-N	0	2	327.297	-1.573	20	5		EABDLN
O=C([O-])C[C@@H]1C(=O)NCC[N@H+]1C[C@@H](O)Cn1cc([N+](=O)[O-])cn1	ZINC000833207708	583378864	/nfs/dbraw/zinc/37/88/64/583378864.db2.gz	ONUZPIPJQAPOMJ-NXEZZACHSA-N	0	2	327.297	-1.573	20	5		EABDLN
O=C([O-])C[C@H]1C(=O)NCC[N@@H+]1C[C@H](O)Cn1cc([N+](=O)[O-])cn1	ZINC000833207726	583378837	/nfs/dbraw/zinc/37/88/37/583378837.db2.gz	ONUZPIPJQAPOMJ-UWVGGRQHSA-N	0	2	327.297	-1.573	20	5		EABDLN
O=C([O-])C[C@H]1C(=O)NCC[N@H+]1C[C@H](O)Cn1cc([N+](=O)[O-])cn1	ZINC000833207726	583378836	/nfs/dbraw/zinc/37/88/36/583378836.db2.gz	ONUZPIPJQAPOMJ-UWVGGRQHSA-N	0	2	327.297	-1.573	20	5		EABDLN
O=C([O-])C[C@@H]1C(=O)NCC[N@@H+]1C[C@H](O)Cn1cc([N+](=O)[O-])cn1	ZINC000833207729	583378869	/nfs/dbraw/zinc/37/88/69/583378869.db2.gz	ONUZPIPJQAPOMJ-VHSXEESVSA-N	0	2	327.297	-1.573	20	5		EABDLN
O=C([O-])C[C@@H]1C(=O)NCC[N@H+]1C[C@H](O)Cn1cc([N+](=O)[O-])cn1	ZINC000833207729	583378868	/nfs/dbraw/zinc/37/88/68/583378868.db2.gz	ONUZPIPJQAPOMJ-VHSXEESVSA-N	0	2	327.297	-1.573	20	5		EABDLN
O=C([O-])C[C@H]1C(=O)NCC[N@@H+]1C[C@@H](O)Cn1cc([N+](=O)[O-])cn1	ZINC000833207733	583378801	/nfs/dbraw/zinc/37/88/01/583378801.db2.gz	ONUZPIPJQAPOMJ-ZJUUUORDSA-N	0	2	327.297	-1.573	20	5		EABDLN
O=C([O-])C[C@H]1C(=O)NCC[N@H+]1C[C@@H](O)Cn1cc([N+](=O)[O-])cn1	ZINC000833207733	583378800	/nfs/dbraw/zinc/37/88/00/583378800.db2.gz	ONUZPIPJQAPOMJ-ZJUUUORDSA-N	0	2	327.297	-1.573	20	5		EABDLN
O=C(Cc1ncn[nH]1)N1C[C@@H]2CN(C(=O)[C@@H]3C[C@H]3[N+](=O)[O-])C[C@@H]2C1	ZINC000961555775	672010425	/nfs/dbraw/zinc/01/04/25/672010425.db2.gz	YIIUWHAXVLTWFS-LMLFDSFASA-N	0	2	334.336	-1.071	20	5		EABDLN
O=C(CCc1cnn[nH]1)N1C[C@H]2[C@@H](C1)[C@@H]2NC(=O)[C@@H]1C[C@H]1[N+](=O)[O-]	ZINC000976491870	668258678	/nfs/dbraw/zinc/25/86/78/668258678.db2.gz	FLWJNAJXAPZKDT-HMUNZLOLSA-N	0	2	334.336	-1.025	20	5		EABDLN
CN1CC(C(=O)N2C[C@H]3[C@@H](C2)[C@@H]3NC(=O)[C@@H]2C[C@H]2[N+](=O)[O-])=NC1=O	ZINC000976496247	668258789	/nfs/dbraw/zinc/25/87/89/668258789.db2.gz	TWIOJYPVPFBIRG-KFIJRQPUSA-N	0	2	335.320	-1.023	20	5		EABDLN
CN1CC(C(=O)N[C@@H]2[C@H]3CN(C(=O)[C@@H]4C[C@H]4[N+](=O)[O-])C[C@H]32)=NC1=O	ZINC000977131450	668353090	/nfs/dbraw/zinc/35/30/90/668353090.db2.gz	QAHVLRPRPXTNKX-KFIJRQPUSA-N	0	2	335.320	-1.023	20	5		EABDLN
O=C(NC1CN(Cc2cc(=O)n3[nH]ccc3n2)C1)[C@@H]1C[C@H]1[N+](=O)[O-]	ZINC001030292711	669618440	/nfs/dbraw/zinc/61/84/40/669618440.db2.gz	TZCWCVYGTLOZNW-GHMZBOCLSA-N	0	2	332.320	-1.012	20	5		EABDLN
CN1CC(C(=O)N2CC(O)(CNC(=O)[C@@H]3C[C@H]3[N+](=O)[O-])C2)=NC1=O	ZINC001042976532	673525486	/nfs/dbraw/zinc/52/54/86/673525486.db2.gz	HBBNQFCQONFSBV-VXNVDRBHSA-N	0	2	339.308	-1.906	20	5		EABDLN
O=C(CCc1cnn[nH]1)N1CC(O)(CNC(=O)[C@@H]2C[C@H]2[N+](=O)[O-])C1	ZINC001042978805	673525806	/nfs/dbraw/zinc/52/58/06/673525806.db2.gz	RJUDDMDMWBQCNR-NXEZZACHSA-N	0	2	338.324	-1.908	20	5		EABDLN
CN1CC(C(=O)NCC2(O)CN(C(=O)[C@@H]3C[C@H]3[N+](=O)[O-])C2)=NC1=O	ZINC001045735658	673842553	/nfs/dbraw/zinc/84/25/53/673842553.db2.gz	QLBLUNBWUDQIAT-VXNVDRBHSA-N	0	2	339.308	-1.906	20	5		EABDLN
O=C(CCc1cnn[nH]1)NCC1(O)CN(C(=O)[C@@H]2C[C@H]2[N+](=O)[O-])C1	ZINC001046803685	673901657	/nfs/dbraw/zinc/90/16/57/673901657.db2.gz	GBKQJPGQKUHYIT-NXEZZACHSA-N	0	2	338.324	-1.908	20	5		EABDLN
Cn1[nH]c(CN2C[C@@H]3CN(C(=O)[C@@H]4C[C@H]4[N+](=O)[O-])C[C@@H]3C2)nc1=O	ZINC001048814316	674032253	/nfs/dbraw/zinc/03/22/53/674032253.db2.gz	DVZULDBUIXWHOQ-LMLFDSFASA-N	0	2	336.352	-1.336	20	5		EABDLN
O=C([C@@H]1C[C@H]1[N+](=O)[O-])N1CCOC2(CN(Cc3n[nH]c(=O)[nH]3)C2)C1	ZINC001053253603	674118597	/nfs/dbraw/zinc/11/85/97/674118597.db2.gz	RDAILWMVIULYEP-RKDXNWHRSA-N	0	2	338.324	-1.411	20	5		EABDLN
Cc1ncc(C(=O)N(CCO)CCNC(=O)[C@@H]2C[C@H]2[N+](=O)[O-])[nH]1	ZINC001057206163	672585519	/nfs/dbraw/zinc/58/55/19/672585519.db2.gz	GWEITQNGIREJTC-MWLCHTKSSA-N	0	2	325.325	-1.066	20	5		EABDLN
CN1CC(C(=O)NCCN(CCO)C(=O)[C@@H]2C[C@H]2[N+](=O)[O-])=NC1=O	ZINC001057544444	672714675	/nfs/dbraw/zinc/71/46/75/672714675.db2.gz	CNFNGPWZKJQPQX-PSASIEDQSA-N	0	2	341.324	-1.658	20	5		EABDLN
O=C(CCc1cnn[nH]1)NCCN(CCO)C(=O)[C@@H]1C[C@H]1[N+](=O)[O-]	ZINC001057545752	672715518	/nfs/dbraw/zinc/71/55/18/672715518.db2.gz	NRDVXJYAUGVLJU-GHMZBOCLSA-N	0	2	340.340	-1.660	20	5		EABDLN
CN1CC(C(=O)N(CCO)CCNC(=O)[C@@H]2C[C@H]2[N+](=O)[O-])=NC1=O	ZINC001058714843	668141255	/nfs/dbraw/zinc/14/12/55/668141255.db2.gz	NMLUHSQKWOZSOC-PSASIEDQSA-N	0	2	341.324	-1.658	20	5		EABDLN
O=C(CCc1cnn[nH]1)N(CCO)CCNC(=O)[C@@H]1C[C@H]1[N+](=O)[O-]	ZINC001058870972	668588842	/nfs/dbraw/zinc/58/88/42/668588842.db2.gz	VVZWMOVZFVOTSD-GHMZBOCLSA-N	0	2	340.340	-1.660	20	5		EABDLN
O=C(Cc1ncn[nH]1)N(CCO)CCNC(=O)[C@@H]1C[C@H]1[N+](=O)[O-]	ZINC001058889490	668606520	/nfs/dbraw/zinc/60/65/20/668606520.db2.gz	GAHHSIARKCKKMN-RKDXNWHRSA-N	0	2	326.313	-2.051	20	5		EABDLN
O=C(NCC1(NC(=O)[C@@H]2C[C@H]2[N+](=O)[O-])CCOCC1)c1cnn[nH]1	ZINC001070114080	673180306	/nfs/dbraw/zinc/18/03/06/673180306.db2.gz	ASDHQNDQFGASGJ-PSASIEDQSA-N	0	2	338.324	-1.135	20	5		EABDLN
O=C(NCC1(NC(=O)[C@@H]2C[C@H]2[N+](=O)[O-])CCOCC1)c1nc[nH]n1	ZINC001070114576	673180141	/nfs/dbraw/zinc/18/01/41/673180141.db2.gz	WXSVWUAHERUURP-RKDXNWHRSA-N	0	2	338.324	-1.135	20	5		EABDLN
O=C(NCC1(NC(=O)[C@@H]2C[C@H]2[N+](=O)[O-])CCOCC1)c1ncn[nH]1	ZINC001070114576	673180138	/nfs/dbraw/zinc/18/01/38/673180138.db2.gz	WXSVWUAHERUURP-RKDXNWHRSA-N	0	2	338.324	-1.135	20	5		EABDLN
O=C(NC1(CNC(=O)[C@@H]2C[C@H]2[N+](=O)[O-])CCOCC1)c1cnn[nH]1	ZINC001070163800	671891454	/nfs/dbraw/zinc/89/14/54/671891454.db2.gz	SXBZQKZGLLCFIK-PSASIEDQSA-N	0	2	338.324	-1.135	20	5		EABDLN
O=C(NC1(CNC(=O)[C@@H]2C[C@H]2[N+](=O)[O-])CCOCC1)c1nc[nH]n1	ZINC001070194369	671896610	/nfs/dbraw/zinc/89/66/10/671896610.db2.gz	SXMVAZFXVNGTFP-RKDXNWHRSA-N	0	2	338.324	-1.135	20	5		EABDLN
O=C(NC1(CNC(=O)[C@@H]2C[C@H]2[N+](=O)[O-])CCOCC1)c1ncn[nH]1	ZINC001070194369	671896606	/nfs/dbraw/zinc/89/66/06/671896606.db2.gz	SXMVAZFXVNGTFP-RKDXNWHRSA-N	0	2	338.324	-1.135	20	5		EABDLN
O=C(NCC1(O)CCN(C(=O)[C@@H]2C[C@H]2[N+](=O)[O-])CC1)c1cnn[nH]1	ZINC001074584336	686798860	/nfs/dbraw/zinc/79/88/60/686798860.db2.gz	CLHFZQVOBSUGAB-PSASIEDQSA-N	0	2	338.324	-1.447	20	5		EABDLN
O=C(NCC1(O)CCN(C(=O)[C@@H]2C[C@H]2[N+](=O)[O-])CC1)c1nc[nH]n1	ZINC001074584655	686798592	/nfs/dbraw/zinc/79/85/92/686798592.db2.gz	RAEYNTNPVPTBGW-RKDXNWHRSA-N	0	2	338.324	-1.447	20	5		EABDLN
O=C(NCC1(O)CCN(C(=O)[C@@H]2C[C@H]2[N+](=O)[O-])CC1)c1ncn[nH]1	ZINC001074584655	686798587	/nfs/dbraw/zinc/79/85/87/686798587.db2.gz	RAEYNTNPVPTBGW-RKDXNWHRSA-N	0	2	338.324	-1.447	20	5		EABDLN
O=C(NC1(CO)CCN(C(=O)[C@@H]2C[C@H]2[N+](=O)[O-])CC1)c1cnn[nH]1	ZINC001080910051	685898619	/nfs/dbraw/zinc/89/86/19/685898619.db2.gz	KANVVZLDYAWQCM-PSASIEDQSA-N	0	2	338.324	-1.447	20	5		EABDLN
O=C(NC1(CO)CCN(C(=O)[C@@H]2C[C@H]2[N+](=O)[O-])CC1)c1nc[nH]n1	ZINC001080942370	685902914	/nfs/dbraw/zinc/90/29/14/685902914.db2.gz	LCKJSMBGIGGURZ-RKDXNWHRSA-N	0	2	338.324	-1.447	20	5		EABDLN
O=C(NC1(CO)CCN(C(=O)[C@@H]2C[C@H]2[N+](=O)[O-])CC1)c1ncn[nH]1	ZINC001080942370	685902911	/nfs/dbraw/zinc/90/29/11/685902911.db2.gz	LCKJSMBGIGGURZ-RKDXNWHRSA-N	0	2	338.324	-1.447	20	5		EABDLN