smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
COc1cccc(N2CC[NH+](C[C@H](O)COc3ccc(N)cc3)CC2)c1	ZINC000031343308	136117293	/nfs/dbraw/zinc/11/72/93/136117293.db2.gz	MENTZCAIIFIRHY-SFHVURJKSA-N	1	0	357.454	1.839	40	10		FDCBRO
C[NH+](C)CCCNC(=O)CN1C(=O)/C(=C/c2ccccc2)SC1=S	ZINC000054360873	523622244	/nfs/dbraw/zinc/62/22/44/523622244.db2.gz	HLUSSOJQIMQPDP-KAMYIIQDSA-N	1	0	363.508	1.956	40	10		FDCBRO
COc1ccccc1NC[C@@H](O)C[N@H+]1C[C@H]2C[C@H](Cn3c(=O)cccc32)C1	ZINC000217388562	524639091	/nfs/dbraw/zinc/63/90/91/524639091.db2.gz	WNPDCBLIYPCVOV-GVDBMIGSSA-N	1	0	369.465	1.749	40	10		FDCBRO
Nc1ccc(/N=N/c2ccc(OCC[NH+](CCO)CCO)cc2)c(N)n1	ZINC000004994169	204183366	/nfs/dbraw/zinc/18/33/66/204183366.db2.gz	LNPASUCSBMWAAL-QURGRASLSA-N	1	0	360.418	1.327	40	10		FDCBRO
O=[N+]([O-])c1cccc2nc3ccccc3c(NCC[NH+](CCO)CCO)c21	ZINC000005812036	204225696	/nfs/dbraw/zinc/22/56/96/204225696.db2.gz	SEGKYGNRPDCERU-UHFFFAOYSA-N	1	0	370.409	1.995	40	10		FDCBRO
CC[NH+]1CCN([C@H](c2nnnn2CCOC)c2ccc(N(C)C)cc2)CC1	ZINC000019528018	209608057	/nfs/dbraw/zinc/60/80/57/209608057.db2.gz	NKKFHCUCWDGHRB-SFHVURJKSA-N	1	0	373.505	1.112	40	10		FDCBRO
Cc1cc(=O)n2c(n1)NC(N1CCOCC1)=N[C@@H]2c1ccc(N(C)C)cc1	ZINC000104279874	209258911	/nfs/dbraw/zinc/25/89/11/209258911.db2.gz	WAGPIAWDSUGNKT-KRWDZBQOSA-N	1	0	368.441	1.278	40	10		FDCBRO
COc1ccc(N2CCC(O)(C[N@@H+]3CCC[C@@](C)(C(N)=O)C3)CC2)cc1	ZINC000585282969	551578672	/nfs/dbraw/zinc/57/86/72/551578672.db2.gz	KYEGBIWTQWOWKO-LJQANCHMSA-N	1	0	361.486	1.614	40	10		FDCBRO
Cc1cc(N2CCOCC2)ccc1CN1C[C@@H]2CCC[N@@H+]2C[C@@H]1CCO	ZINC000019570589	132889221	/nfs/dbraw/zinc/88/92/21/132889221.db2.gz	MJQFWTQRSHQQTK-SFTDATJTSA-N	1	0	359.514	1.863	40	10		FDCBRO
O=C(NC[C@H]1OC[C@@H]([NH2+]Cc2ccccc2O)[C@@H]1O)Nc1ccccc1	ZINC000077265139	208199263	/nfs/dbraw/zinc/19/92/63/208199263.db2.gz	HZBSTGWVMJYDAF-NXHRZFHOSA-N	1	0	357.410	1.432	40	10	biogenic,in-vitro	FDCBRO
Oc1ccccc1C[NH2+][C@@H]1[C@H]2CO[C@H](O2)[C@H](n2cc(Cl)cn2)[C@H]1O	ZINC000952844951	960133052	/nfs/dbraw/zinc/13/30/52/960133052.db2.gz	WDWVAHYYAYCKFO-DGXTUMSLSA-N	1	0	351.790	1.058	40	10	biogenic,in-vitro	FDCBRO
C[NH+](C)CCCNC(=O)CN1C(=O)/C(=C/c2ccco2)SC1=S	ZINC000054360915	210068985	/nfs/dbraw/zinc/06/89/85/210068985.db2.gz	FWXDCSUKNFJXFM-XFXZXTDPSA-N	1	0	353.469	1.549	40	10		FDCBRO
CN(C)c1ccc(C[NH+]2CCC3(CC2)C(=O)NCCN3CC2CC2)cc1	ZINC000096230203	222090912	/nfs/dbraw/zinc/09/09/12/222090912.db2.gz	MACCBWNSNUCAHR-UHFFFAOYSA-N	1	0	356.514	1.929	40	10		FDCBRO
C[C@@H]1CN(c2nc3c(c(=O)[nH]2)CC[N@H+](Cc2ccccc2O)C3)C[C@H](C)O1	ZINC000012184566	518594115	/nfs/dbraw/zinc/59/41/15/518594115.db2.gz	VAFDDAVXLLOQIF-OKILXGFUSA-N	1	0	370.453	1.647	40	10		FDCBRO
CC(=O)N[C@]12C[NH2+]C[C@H]1CN(Cc1ccc(N3CCCC3)c(F)c1)CC2	ZINC000019713076	518829518	/nfs/dbraw/zinc/82/95/18/518829518.db2.gz	CACUKNAFXVYVNA-FXAWDEMLSA-N	1	0	360.477	1.726	40	10		FDCBRO
COc1cccc(N2CC[NH+](C[C@@H](O)COc3ccc(N)cc3)CC2)c1	ZINC000031343305	537123062	/nfs/dbraw/zinc/12/30/62/537123062.db2.gz	MENTZCAIIFIRHY-GOSISDBHSA-N	1	0	357.454	1.839	40	10		FDCBRO
O=C1c2ccccc2C(=O)c2c(O)c(NCCC[NH2+]CCO)cc(O)c21	ZINC000005390383	518343302	/nfs/dbraw/zinc/34/33/02/518343302.db2.gz	VKQCDUDECMFRJO-UHFFFAOYSA-N	1	0	356.378	1.257	40	10	in-vivo	FDCBRO
COc1ccccc1NC[C@H](O)C[N@H+]1C[C@H]2C[C@H](Cn3c(=O)cccc32)C1	ZINC000217388493	524639695	/nfs/dbraw/zinc/63/96/95/524639695.db2.gz	WNPDCBLIYPCVOV-BBWFWOEESA-N	1	0	369.465	1.749	40	10		FDCBRO
Oc1ccccc1C[NH2+][C@@H]1[C@H]2CO[C@H](O2)[C@H](n2cnc3ccccc32)[C@H]1O	ZINC000952844943	960132629	/nfs/dbraw/zinc/13/26/29/960132629.db2.gz	VVHYHHIFTQTLGG-LTFPLMDUSA-N	1	0	367.405	1.557	40	10	biogenic,in-vitro	FDCBRO
CN(C)c1ccc(CN2C[C@H](O)C[C@H]2c2nc(-c3cnccn3)no2)cc1	ZINC000015674030	220159214	/nfs/dbraw/zinc/15/92/14/220159214.db2.gz	NEDZWQLROAZMET-WBVHZDCISA-N	1	0	366.425	1.901	40	10	biogenic,in-vitro	FDCBRO
CCCC1=NN(c2ccc([N+](=O)[O-])cc2)C(=O)/C1=C\NN1CC[NH+](C)CC1	ZINC000013856407	518669329	/nfs/dbraw/zinc/66/93/29/518669329.db2.gz	LKIAGVRGLCVNKU-SSZFMOIBSA-N	1	0	372.429	1.733	40	10		FDCBRO
COC(=O)CCC(=O)N1C[C@@H]2C[NH+](Cc3ccc(N(C)C)cc3)C[C@H]2C1	ZINC000096245430	525155554	/nfs/dbraw/zinc/15/55/54/525155554.db2.gz	AZKJQMDKSBUMAI-IRXDYDNUSA-N	1	0	359.470	1.596	40	10		FDCBRO
COc1ccc(N2CC[NH+](CCNc3ncnc4nc[nH]c43)CC2)cc1	ZINC000002719656	536699316	/nfs/dbraw/zinc/69/93/16/536699316.db2.gz	OBKHRLAFSCDSOS-UHFFFAOYSA-N	1	0	353.430	1.596	40	10		FDCBRO
CC[NH+](CC)CCCN(Cc1ccc(N)cc1)[C@@H]1CCS(=O)(=O)C1	ZINC000575423237	550462225	/nfs/dbraw/zinc/46/22/25/550462225.db2.gz	ZOHVFRWILGYIDH-GOSISDBHSA-N	1	0	353.532	1.990	40	10		FDCBRO
Cc1cc(N2CCOCC2)ccc1CN1C[C@H]2CCC[N@@H+]2C[C@@H]1CCO	ZINC000019570591	518819228	/nfs/dbraw/zinc/81/92/28/518819228.db2.gz	MJQFWTQRSHQQTK-RTWAWAEBSA-N	1	0	359.514	1.863	40	10		FDCBRO
C[NH+]1CCN(c2ccc(CNC(=O)[C@@H]3COc4ccccc4O3)cc2)CC1	ZINC000218303133	523926279	/nfs/dbraw/zinc/92/62/79/523926279.db2.gz	MTZUSTLKLJKUJI-FQEVSTJZSA-N	1	0	367.449	1.895	40	10		FDCBRO
O=C1c2c(O)ccc(O)c2C(=O)c2c(NCC[NH2+]CCO)ccc(F)c21	ZINC000045322860	208329047	/nfs/dbraw/zinc/32/90/47/208329047.db2.gz	GQUHUXAZQAECFA-UHFFFAOYSA-N	1	0	360.341	1.006	40	10	in-vitro	FDCBRO
CC[NH+](CC)CCCN(Cc1ccc(N)cc1)[C@H]1CCS(=O)(=O)C1	ZINC000575423248	550462141	/nfs/dbraw/zinc/46/21/41/550462141.db2.gz	ZOHVFRWILGYIDH-SFHVURJKSA-N	1	0	353.532	1.990	40	10		FDCBRO
COc1ccc(C[N@@H+]2CCc3nc(N4CCCC4)[nH]c(=O)c3C2)c(O)c1	ZINC000012183051	207344616	/nfs/dbraw/zinc/34/46/16/207344616.db2.gz	LMVQKUVMZBAOMV-UHFFFAOYSA-N	1	0	356.426	1.643	40	10		FDCBRO
COCc1cc(C[C@@H]2CC[C@H](O)[C@@H](C[NH2+]Cc3ccccc3O)O2)no1	ZINC000085435926	522925360	/nfs/dbraw/zinc/92/53/60/522925360.db2.gz	NPBVXZPWGBDSKA-ZYSHUDEJSA-N	1	0	362.426	1.767	40	10	biogenic,in-vitro	FDCBRO
C[NH+](C)CCNC(=O)CN1C(=O)/C(=C/c2cccc(F)c2)SC1=S	ZINC000054361032	523624565	/nfs/dbraw/zinc/62/45/65/523624565.db2.gz	YQHRQGHHNQDWCV-LCYFTJDESA-N	1	0	367.471	1.705	40	10		FDCBRO
COc1ccc(N2CCC(O)(C[N@@H+]3CCC[C@](C)(C(N)=O)C3)CC2)cc1	ZINC000585282968	551578777	/nfs/dbraw/zinc/57/87/77/551578777.db2.gz	KYEGBIWTQWOWKO-IBGZPJMESA-N	1	0	361.486	1.614	40	10		FDCBRO
C[NH+]1CCN(c2ccc(CNC(=O)[C@H]3COc4ccccc4O3)cc2)CC1	ZINC000218303180	523926154	/nfs/dbraw/zinc/92/61/54/523926154.db2.gz	MTZUSTLKLJKUJI-HXUWFJFHSA-N	1	0	367.449	1.895	40	10		FDCBRO
COC(=O)CN1C(=O)N/C(=C/c2cc(C)n(-c3cc[nH+]cc3)c2C)C1=O	ZINC000408548837	537849259	/nfs/dbraw/zinc/84/92/59/537849259.db2.gz	LXTDGGDMCYNKDQ-OQLLNIDSSA-N	1	0	354.366	1.555	40	10		FDCBRO
COC(=O)CCC(=O)N1C[C@H]2C[NH+](Cc3ccc(N(C)C)cc3)C[C@@H]2C1	ZINC000096245431	222098256	/nfs/dbraw/zinc/09/82/56/222098256.db2.gz	AZKJQMDKSBUMAI-IAGOWNOFSA-N	1	0	359.470	1.596	40	10		FDCBRO
Nc1ccc(/N=N\c2ccc(OCC[NH+](CCO)CCO)cc2)c(N)n1	ZINC000104087323	222349612	/nfs/dbraw/zinc/34/96/12/222349612.db2.gz	LNPASUCSBMWAAL-DQRAZIAOSA-N	1	0	360.418	1.327	40	10		FDCBRO
O=C(NC[C@H]1OC[C@@H]([NH2+]Cc2ccccc2O)[C@@H]1O)c1ccc(F)cc1	ZINC000077264423	523279745	/nfs/dbraw/zinc/27/97/45/523279745.db2.gz	JFEFBAGRGRHQND-NXHRZFHOSA-N	1	0	360.385	1.179	40	10	biogenic,in-vitro	FDCBRO
CC1(C)NC(=[NH2+])NC(=N)N1c1ccc(OCCOc2ccc(N)cc2)cc1	ZINC000001710094	534961272	/nfs/dbraw/zinc/96/12/72/534961272.db2.gz	JBGRJKGRFDNAGK-UHFFFAOYSA-N	1	0	368.441	1.912	40	10		FDCBRO
C[C@H]1CN(c2nc3c(c(=O)[nH]2)CC[N@H+](Cc2ccccc2O)C3)C[C@H](C)O1	ZINC000072347233	522222271	/nfs/dbraw/zinc/22/22/71/522222271.db2.gz	VAFDDAVXLLOQIF-KBPBESRZSA-N	1	0	370.453	1.647	40	10		FDCBRO
CC[NH+]1CCN([C@@H](c2nnnn2CCOC)c2ccc(N(C)C)cc2)CC1	ZINC000019528019	220269803	/nfs/dbraw/zinc/26/98/03/220269803.db2.gz	NKKFHCUCWDGHRB-GOSISDBHSA-N	1	0	373.505	1.112	40	10		FDCBRO
COC(=O)CCC(=O)N1C[C@@H]2C[N@@H+](Cc3ccc(N(C)C)cc3)C[C@@H]2C1	ZINC000096245429	222098984	/nfs/dbraw/zinc/09/89/84/222098984.db2.gz	AZKJQMDKSBUMAI-CALCHBBNSA-N	1	0	359.470	1.596	40	10		FDCBRO
C[NH+](C)CCNC(=O)Cc1cc(O)c2c(c1O)C(=O)c1ccccc1C2=O	ZINC000005665503	518351921	/nfs/dbraw/zinc/35/19/21/518351921.db2.gz	VYPZKCQQZRZAFM-UHFFFAOYSA-N	1	0	368.389	1.094	40	10		FDCBRO
Cc1noc(C)c1S(=O)(=O)NCc1ccc(N2CC[NH+](C)CC2)cc1	ZINC000049740715	522860153	/nfs/dbraw/zinc/86/01/53/522860153.db2.gz	NZZPETHFHMIZAW-UHFFFAOYSA-N	1	0	364.471	1.522	40	10		FDCBRO
CC1(C)NC(=[NH2+])NC(=N)N1c1cccc(OCCOc2ccc(N)cc2)c1	ZINC000001703690	534962312	/nfs/dbraw/zinc/96/23/12/534962312.db2.gz	KQCWHAGZONOKID-UHFFFAOYSA-N	1	0	368.441	1.912	40	10		FDCBRO
CCCc1cc(CN2CCOCC2)c(O)c(C[NH+]2CCOCC2)c1O	ZINC000031670203	519454029	/nfs/dbraw/zinc/45/40/29/519454029.db2.gz	RJWDABRQZKGBHL-UHFFFAOYSA-N	1	0	350.459	1.715	40	10		FDCBRO
Oc1ccccc1C[NH2+]C1(Cc2cc(CN3CCOCC3)on2)COC1	ZINC000067898412	221302254	/nfs/dbraw/zinc/30/22/54/221302254.db2.gz	ZLVZKQLHWVJZJN-UHFFFAOYSA-N	1	0	359.426	1.314	40	10	biogenic,in-vitro	FDCBRO