smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CC[C@@H]1C[N@@H+]2CCc3cc(OC)c(OC)cc3[C@@H]2C[C@@H]1Cc1[nH+]ccc2cc(OC)c(OC)cc21	ZINC000015150982	555880843	/nfs/dbraw/zinc/88/08/43/555880843.db2.gz	MBYXEBXZARTUSS-QLWBXOBMSA-N	2	2	476.617	5.457	40	0	biogenic,in-vitro	JKABLP
CC[C@@H]1C[N@H+]2CCc3cc(OC)c(OC)cc3[C@@H]2C[C@@H]1Cc1[nH+]ccc2cc(OC)c(OC)cc21	ZINC000015150982	555880846	/nfs/dbraw/zinc/88/08/46/555880846.db2.gz	MBYXEBXZARTUSS-QLWBXOBMSA-N	2	2	476.617	5.457	40	0	biogenic,in-vitro	JKABLP
CC[C@@H]1C[N@@H+]2CCc3cc(OC)c(OC)cc3[C@H]2C[C@@H]1CC1=[NH+]CCc2cc(OC)c(OC)cc21	ZINC000252079205	560040782	/nfs/dbraw/zinc/04/07/82/560040782.db2.gz	FBRKYRSUSJWLHH-DHTSOJEISA-N	2	2	478.633	5.102	40	0	biogenic,in-vitro	JKABLP
CC[C@@H]1C[N@@H+]2CCc3cc(OC)c(OC)cc3[C@H]2C[C@@H]1Cc1[nH+]ccc2cc(OC)c(OC)cc21	ZINC000257480494	560041773	/nfs/dbraw/zinc/04/17/73/560041773.db2.gz	MBYXEBXZARTUSS-DHTSOJEISA-N	2	2	476.617	5.457	40	0	biogenic,in-vitro	JKABLP
CC[C@@H]1C[N@H+]2CCc3cc(OC)c(OC)cc3[C@H]2C[C@@H]1Cc1[nH+]ccc2cc(OC)c(OC)cc21	ZINC000257480494	560041775	/nfs/dbraw/zinc/04/17/75/560041775.db2.gz	MBYXEBXZARTUSS-DHTSOJEISA-N	2	2	476.617	5.457	40	0	biogenic,in-vitro	JKABLP
COCC(=O)O[C@]1(CC[N@H+](C)CCCc2[nH]c3ccccc3[nH+]2)CCc2cc(F)ccc2[C@H]1C(C)C	ZINC000003831123	562929490	/nfs/dbraw/zinc/92/94/90/562929490.db2.gz	HBNPJJILLOYFJU-WDYNHAJCSA-N	2	2	495.639	5.271	40	0		JKABLP
COCC(=O)O[C@]1(CC[N@@H+](C)CCCc2[nH]c3ccccc3[nH+]2)CCc2cc(F)ccc2[C@H]1C(C)C	ZINC000003831123	562929492	/nfs/dbraw/zinc/92/94/92/562929492.db2.gz	HBNPJJILLOYFJU-WDYNHAJCSA-N	2	2	495.639	5.271	40	0		JKABLP
O=C(NCCNc1cc[nH+]c2cc(Cl)ccc12)[C@H]1CCC[N@H+](Cc2ccc(Cl)cc2Cl)C1	ZINC000225907983	570026903	/nfs/dbraw/zinc/02/69/03/570026903.db2.gz	DOTTZWIUVOLPDX-KRWDZBQOSA-N	2	2	491.850	5.635	40	0		JKABLP
O=C(NCCNc1cc[nH+]c2cc(Cl)ccc12)[C@H]1CCC[N@@H+](Cc2ccc(Cl)cc2Cl)C1	ZINC000225907983	570026904	/nfs/dbraw/zinc/02/69/04/570026904.db2.gz	DOTTZWIUVOLPDX-KRWDZBQOSA-N	2	2	491.850	5.635	40	0		JKABLP
COc1cc(C[NH+]2CCC(COc3ccc(C)cc3C)(OC)CC2)ccc1OCCCn1cc[nH+]c1	ZINC000257297786	570137797	/nfs/dbraw/zinc/13/77/97/570137797.db2.gz	RIUDTGBTUKKCEM-UHFFFAOYSA-N	2	2	493.648	5.038	40	0		JKABLP
COc1ccccc1C[N@@H+]1CC[C@@H]2[C@H](C1)[C@@H](c1ccc(OC)c(OC)c1)C[NH+]2Cc1ccccc1	ZINC000257309482	570141310	/nfs/dbraw/zinc/14/13/10/570141310.db2.gz	UBCUKTLHIYUGRR-ZONZVBGPSA-N	2	2	472.629	5.203	40	0		JKABLP
COc1ccccc1C[N@H+]1CC[C@@H]2[C@H](C1)[C@@H](c1ccc(OC)c(OC)c1)C[NH+]2Cc1ccccc1	ZINC000257309482	570141312	/nfs/dbraw/zinc/14/13/12/570141312.db2.gz	UBCUKTLHIYUGRR-ZONZVBGPSA-N	2	2	472.629	5.203	40	0		JKABLP
COc1ccccc1C[NH+]1CC[C@@H]2[C@H](C1)[C@@H](c1ccc(OC)c(OC)c1)C[N@@H+]2Cc1ccccc1	ZINC000257309482	570141313	/nfs/dbraw/zinc/14/13/13/570141313.db2.gz	UBCUKTLHIYUGRR-ZONZVBGPSA-N	2	2	472.629	5.203	40	0		JKABLP
COc1ccccc1C[NH+]1CC[C@@H]2[C@H](C1)[C@@H](c1ccc(OC)c(OC)c1)C[N@H+]2Cc1ccccc1	ZINC000257309482	570141315	/nfs/dbraw/zinc/14/13/15/570141315.db2.gz	UBCUKTLHIYUGRR-ZONZVBGPSA-N	2	2	472.629	5.203	40	0		JKABLP
Cc1cc(Nc2cc(-c3cccc(OC(F)(F)F)c3)[nH+]c(NCCC[NH+](C)C)n2)ccc1Cl	ZINC000329028399	570182310	/nfs/dbraw/zinc/18/23/10/570182310.db2.gz	PUQQISYZJQIJSE-UHFFFAOYSA-N	2	2	479.934	6.111	40	0		JKABLP
C[NH+](C)CCCNc1nc(Nc2ccc(OC(F)F)cc2)cc(-c2cccc(OC(F)(F)F)c2)[nH+]1	ZINC000329036395	570182659	/nfs/dbraw/zinc/18/26/59/570182659.db2.gz	RIDAZWJBPWNBCA-UHFFFAOYSA-N	2	2	497.468	5.751	40	0		JKABLP
C[NH+](C)CCCNc1nc(Nc2ccc(C(C)(C)C)cc2)cc(-c2cccc(OC(F)(F)F)c2)[nH+]1	ZINC000329065058	570183596	/nfs/dbraw/zinc/18/35/96/570183596.db2.gz	XNYUTPBBBIDSPH-UHFFFAOYSA-N	2	2	487.570	6.447	40	0		JKABLP
COCC(=O)O[C@@]1(CC[N@H+](C)CCCc2[nH]c3ccccc3[nH+]2)CCc2cc(F)ccc2[C@H]1C(C)C	ZINC000000607970	553711529	/nfs/dbraw/zinc/71/15/29/553711529.db2.gz	HBNPJJILLOYFJU-FQLXRVMXSA-N	2	2	495.639	5.271	40	0		JKABLP
COCC(=O)O[C@@]1(CC[N@@H+](C)CCCc2[nH]c3ccccc3[nH+]2)CCc2cc(F)ccc2[C@H]1C(C)C	ZINC000000607970	553711533	/nfs/dbraw/zinc/71/15/33/553711533.db2.gz	HBNPJJILLOYFJU-FQLXRVMXSA-N	2	2	495.639	5.271	40	0		JKABLP
OC(C[NH+](Cc1ccccc1)Cc1ccccc1)C[NH+](Cc1ccccc1)Cc1ccccc1	ZINC000001661293	553981819	/nfs/dbraw/zinc/98/18/19/553981819.db2.gz	OQIJJKRSYUZNMJ-UHFFFAOYSA-N	2	2	450.626	5.752	40	0		JKABLP
CC[C@@H]1C[N@@H+]2CCc3cc(OC)c(OC)cc3[C@@H]2C[C@H]1Cc1[nH+]ccc2cc(OC)c(OC)cc21	ZINC000257480495	560041763	/nfs/dbraw/zinc/04/17/63/560041763.db2.gz	MBYXEBXZARTUSS-JYMRHQFYSA-N	2	2	476.617	5.457	40	0	biogenic,in-vitro	JKABLP
CC[C@@H]1C[N@H+]2CCc3cc(OC)c(OC)cc3[C@@H]2C[C@H]1Cc1[nH+]ccc2cc(OC)c(OC)cc21	ZINC000257480495	560041764	/nfs/dbraw/zinc/04/17/64/560041764.db2.gz	MBYXEBXZARTUSS-JYMRHQFYSA-N	2	2	476.617	5.457	40	0	biogenic,in-vitro	JKABLP
COC1(COc2cccc(Cl)c2)CC[NH+](Cc2cccc(OCCCn3cc[nH+]c3)c2)CC1	ZINC000257202007	570108305	/nfs/dbraw/zinc/10/83/05/570108305.db2.gz	AKBVFYBUOWPYPN-UHFFFAOYSA-N	2	2	470.013	5.066	40	0		JKABLP
COc1cc(C[N@@H+]2CCC[C@@](COc3ccc(C)cc3)(OC)CC2)ccc1OCCCn1cc[nH+]c1	ZINC000257339875	570150405	/nfs/dbraw/zinc/15/04/05/570150405.db2.gz	ZDOBYOYQYZWNRV-GDLZYMKVSA-N	2	2	493.648	5.119	40	0		JKABLP
COc1cc(C[N@H+]2CCC[C@@](COc3ccc(C)cc3)(OC)CC2)ccc1OCCCn1cc[nH+]c1	ZINC000257339875	570150406	/nfs/dbraw/zinc/15/04/06/570150406.db2.gz	ZDOBYOYQYZWNRV-GDLZYMKVSA-N	2	2	493.648	5.119	40	0		JKABLP
Cc1ccc2[nH]c(C3CC[NH+](CC(=O)N4c5ccccc5CCc5ccccc54)CC3)[nH+]c2c1	ZINC000001335242	553949940	/nfs/dbraw/zinc/94/99/40/553949940.db2.gz	AIRMJUKOURBZIN-UHFFFAOYSA-N	2	2	450.586	5.514	40	0		JKABLP
CC[C@@H]1C[N@@H+]2CCc3cc(OC)c(OC)cc3[C@@H]2C[C@@H]1CC1=[NH+]CCc2cc(OC)c(OC)cc21	ZINC000015150970	555880725	/nfs/dbraw/zinc/88/07/25/555880725.db2.gz	FBRKYRSUSJWLHH-QLWBXOBMSA-N	2	2	478.633	5.102	40	0	biogenic,in-vitro	JKABLP
CC[C@@H]1C[N@H+]2CCc3cc(OC)c(OC)cc3[C@@H]2C[C@@H]1CC1=[NH+]CCc2cc(OC)c(OC)cc21	ZINC000015150970	555880730	/nfs/dbraw/zinc/88/07/30/555880730.db2.gz	FBRKYRSUSJWLHH-QLWBXOBMSA-N	2	2	478.633	5.102	40	0	biogenic,in-vitro	JKABLP
CC[C@@H]1C[N@@H+]2CCc3cc(OC)c(OC)cc3[C@H]2C[C@H]1CC1=[NH+]CCc2cc(OC)c(OC)cc21	ZINC000095099391	560062514	/nfs/dbraw/zinc/06/25/14/560062514.db2.gz	FBRKYRSUSJWLHH-IOZGHAEBSA-N	2	2	478.633	5.102	40	0	biogenic,in-vitro	JKABLP
CC[C@@H]1C[N@H+]2CCc3cc(OC)c(OC)cc3[C@H]2C[C@H]1CC1=[NH+]CCc2cc(OC)c(OC)cc21	ZINC000095099391	560062516	/nfs/dbraw/zinc/06/25/16/560062516.db2.gz	FBRKYRSUSJWLHH-IOZGHAEBSA-N	2	2	478.633	5.102	40	0	biogenic,in-vitro	JKABLP
O=C(CCCCCCCCC(=O)C[N@@H+]1CCc2ccccc2C1)C[NH+]1CCc2ccccc2C1	ZINC000090624798	569721145	/nfs/dbraw/zinc/72/11/45/569721145.db2.gz	GENKUTZBFPIFMG-UHFFFAOYSA-N	2	2	460.662	5.362	40	0		JKABLP
O=C(CCCCCCCCC(=O)C[N@H+]1CCc2ccccc2C1)C[NH+]1CCc2ccccc2C1	ZINC000090624798	569721146	/nfs/dbraw/zinc/72/11/46/569721146.db2.gz	GENKUTZBFPIFMG-UHFFFAOYSA-N	2	2	460.662	5.362	40	0		JKABLP
O=C(NCCNc1cc[nH+]c2cc(Cl)ccc12)[C@H]1CCC[N@H+](Cc2c(Cl)cccc2Cl)C1	ZINC000225911017	570027247	/nfs/dbraw/zinc/02/72/47/570027247.db2.gz	KXAHTNXBMIFQAV-INIZCTEOSA-N	2	2	491.850	5.635	40	0		JKABLP
O=C(NCCNc1cc[nH+]c2cc(Cl)ccc12)[C@H]1CCC[N@@H+](Cc2c(Cl)cccc2Cl)C1	ZINC000225911017	570027248	/nfs/dbraw/zinc/02/72/48/570027248.db2.gz	KXAHTNXBMIFQAV-INIZCTEOSA-N	2	2	491.850	5.635	40	0		JKABLP
COC1(COc2ccc(Cl)c(Cl)c2)CC[NH+](Cc2cccc(OCCn3cc[nH+]c3)c2)CC1	ZINC000257253735	570124370	/nfs/dbraw/zinc/12/43/70/570124370.db2.gz	KABFRRRSJRCQGR-UHFFFAOYSA-N	2	2	490.431	5.329	40	0		JKABLP
C[N@H+](Cc1cc(OCc2ccccc2)ccc1OCc1ccccc1)[C@@H]1CC[C@@H](n2cc[nH+]c2)[C@@H]1O	ZINC000257335845	570149269	/nfs/dbraw/zinc/14/92/69/570149269.db2.gz	YMCOVFAFTUGNSO-MUPNOLHXSA-N	2	2	483.612	5.238	40	0		JKABLP
C[N@@H+](Cc1cc(OCc2ccccc2)ccc1OCc1ccccc1)[C@@H]1CC[C@@H](n2cc[nH+]c2)[C@@H]1O	ZINC000257335845	570149271	/nfs/dbraw/zinc/14/92/71/570149271.db2.gz	YMCOVFAFTUGNSO-MUPNOLHXSA-N	2	2	483.612	5.238	40	0		JKABLP
C[N@H+](Cc1ccccc1)[C@H]1CC[C@H]([NH+](CCc2c[nH]c3ccccc23)Cc2ccccc2F)[C@H]1O	ZINC000257339746	570150449	/nfs/dbraw/zinc/15/04/49/570150449.db2.gz	ZDAKFXZYTRYVNB-DTXPUJKBSA-N	2	2	471.620	5.376	40	0		JKABLP
C[N@@H+](Cc1ccccc1)[C@H]1CC[C@H]([NH+](CCc2c[nH]c3ccccc23)Cc2ccccc2F)[C@H]1O	ZINC000257339746	570150450	/nfs/dbraw/zinc/15/04/50/570150450.db2.gz	ZDAKFXZYTRYVNB-DTXPUJKBSA-N	2	2	471.620	5.376	40	0		JKABLP
C[NH+](Cc1ccccc1)[C@H]1CC[C@H]([N@H+](CCc2c[nH]c3ccccc23)Cc2ccccc2F)[C@H]1O	ZINC000257339746	570150451	/nfs/dbraw/zinc/15/04/51/570150451.db2.gz	ZDAKFXZYTRYVNB-DTXPUJKBSA-N	2	2	471.620	5.376	40	0		JKABLP
C[NH+](Cc1ccccc1)[C@H]1CC[C@H]([N@@H+](CCc2c[nH]c3ccccc23)Cc2ccccc2F)[C@H]1O	ZINC000257339746	570150452	/nfs/dbraw/zinc/15/04/52/570150452.db2.gz	ZDAKFXZYTRYVNB-DTXPUJKBSA-N	2	2	471.620	5.376	40	0		JKABLP
Cc1[nH+]c2cc(F)ccc2n1C1CC[NH+](CC(=O)N(C2CCCCC2)C2CCCCC2)CC1	ZINC000001380387	553965579	/nfs/dbraw/zinc/96/55/79/553965579.db2.gz	DWKMCQWKYLXIOS-UHFFFAOYSA-N	2	2	454.634	5.615	40	0		JKABLP
CC[C@@H]1C[N@@H+]2CCc3cc(OC)c(OC)cc3[C@@H]2C[C@H]1CC1=[NH+]CCc2cc(OC)c(OC)cc21	ZINC000252079223	560040811	/nfs/dbraw/zinc/04/08/11/560040811.db2.gz	FBRKYRSUSJWLHH-JYMRHQFYSA-N	2	2	478.633	5.102	40	0	biogenic,in-vitro	JKABLP
CC(=O)N1CCC([NH2+]C[C@@H]2C=C(C)[C@H](Cc3[nH]c4ccc(Cl)cc4[nH+]3)C[C@H]2C(C)C)CC1	ZINC000072321030	560077729	/nfs/dbraw/zinc/07/77/29/560077729.db2.gz	ADKPPKMMTWBWTB-JTAQYXEDSA-N	2	2	457.062	5.214	40	0	biogenic,in-vitro	JKABLP
Cc1cc(OC[C@]2(O)CCC[N@H+](Cc3cccc(OCCCn4cc[nH+]c4)c3)C2)cc(C)c1Cl	ZINC000257246653	570122067	/nfs/dbraw/zinc/12/20/67/570122067.db2.gz	IVCZCYCUQNEOTO-MHZLTWQESA-N	2	2	484.040	5.028	40	0		JKABLP
COc1cc(C[N@@H+]2CCC[C@](COc3ccc(C)cc3)(OC)CC2)ccc1OCCCn1cc[nH+]c1	ZINC000257339876	570150371	/nfs/dbraw/zinc/15/03/71/570150371.db2.gz	ZDOBYOYQYZWNRV-LJAQVGFWSA-N	2	2	493.648	5.119	40	0		JKABLP
COc1cc(C[N@H+]2CCC[C@](COc3ccc(C)cc3)(OC)CC2)ccc1OCCCn1cc[nH+]c1	ZINC000257339876	570150373	/nfs/dbraw/zinc/15/03/73/570150373.db2.gz	ZDOBYOYQYZWNRV-LJAQVGFWSA-N	2	2	493.648	5.119	40	0		JKABLP
Cc1cc(Nc2cc(-c3cccc(OC(F)(F)F)c3)[nH+]c(NCCC[NH+](C)C)n2)ccc1F	ZINC000328981152	570180363	/nfs/dbraw/zinc/18/03/63/570180363.db2.gz	GRFVUJRCPUVBPX-UHFFFAOYSA-N	2	2	463.479	5.597	40	0		JKABLP
C[NH+](C)CCCNc1nc(Nc2ccc(C(F)(F)F)cc2)cc(-c2cccc(OC(F)(F)F)c2)[nH+]1	ZINC000329041980	570182781	/nfs/dbraw/zinc/18/27/81/570182781.db2.gz	SLZSRQCEZDRPKJ-UHFFFAOYSA-N	2	2	499.459	6.168	40	0		JKABLP
CC(C)[C@@H]1c2ccc(F)cc2CC[C@]1(CC[N@H+](C)CCCc1[nH]c2ccccc2[nH+]1)OC(=O)C1CC1	ZINC000001494244	553977330	/nfs/dbraw/zinc/97/73/30/553977330.db2.gz	VHHVPDKNKPNKHY-PQHLKRTFSA-N	2	2	491.651	6.035	40	0		JKABLP
CC(C)[C@@H]1c2ccc(F)cc2CC[C@]1(CC[N@@H+](C)CCCc1[nH]c2ccccc2[nH+]1)OC(=O)C1CC1	ZINC000001494244	553977332	/nfs/dbraw/zinc/97/73/32/553977332.db2.gz	VHHVPDKNKPNKHY-PQHLKRTFSA-N	2	2	491.651	6.035	40	0		JKABLP
CC[C@H]1C[N@@H+]2CCc3cc(OC)c(OC)cc3[C@@H]2C[C@@H]1CC1=[NH+]CCc2cc(OC)c(OC)cc21	ZINC000015150973	555880806	/nfs/dbraw/zinc/88/08/06/555880806.db2.gz	FBRKYRSUSJWLHH-HMHJJOSWSA-N	2	2	478.633	5.102	40	0	biogenic,in-vitro	JKABLP
CC[C@H]1C[N@H+]2CCc3cc(OC)c(OC)cc3[C@@H]2C[C@@H]1CC1=[NH+]CCc2cc(OC)c(OC)cc21	ZINC000015150973	555880809	/nfs/dbraw/zinc/88/08/09/555880809.db2.gz	FBRKYRSUSJWLHH-HMHJJOSWSA-N	2	2	478.633	5.102	40	0	biogenic,in-vitro	JKABLP
Cc1[nH+]c2cc(F)ccc2n1C1CC[NH+](CC(=O)Nc2ccccc2Oc2ccccc2)CC1	ZINC000012640316	556096410	/nfs/dbraw/zinc/09/64/10/556096410.db2.gz	IDQJPWULUTYDAC-UHFFFAOYSA-N	2	2	458.537	5.552	40	0		JKABLP
CC[NH+](CC)CCNc1[nH+]cnc2c1c(-c1ccccc1)cn2-c1ccc(Br)cc1	ZINC000016768359	556158484	/nfs/dbraw/zinc/15/84/84/556158484.db2.gz	QZTFGAMUEXMAMH-UHFFFAOYSA-N	2	2	464.411	5.604	40	0		JKABLP
CC(C)(C)c1ccc(-c2[nH]c3c(cccc3N3CC[NH+](Cc4ccc5nccnc5c4)CC3)[nH+]2)cc1	ZINC000035923465	563121290	/nfs/dbraw/zinc/12/12/90/563121290.db2.gz	AVEVJMZJJJDOCI-UHFFFAOYSA-N	2	2	476.628	5.793	40	0	in-vivo	JKABLP
O=C(NCCNc1cc[nH+]c2cc(Cl)ccc12)[C@@H]1CCC[N@H+](Cc2ccc(Cl)cc2Cl)C1	ZINC000225907962	570027022	/nfs/dbraw/zinc/02/70/22/570027022.db2.gz	DOTTZWIUVOLPDX-QGZVFWFLSA-N	2	2	491.850	5.635	40	0		JKABLP
O=C(NCCNc1cc[nH+]c2cc(Cl)ccc12)[C@@H]1CCC[N@@H+](Cc2ccc(Cl)cc2Cl)C1	ZINC000225907962	570027024	/nfs/dbraw/zinc/02/70/24/570027024.db2.gz	DOTTZWIUVOLPDX-QGZVFWFLSA-N	2	2	491.850	5.635	40	0		JKABLP
O[C@@H]1[C@H]([NH2+]Cc2ccccc2)CC[C@H]1[N@H+](CCc1c[nH]c2ccccc12)Cc1ccccc1F	ZINC000257247611	570122538	/nfs/dbraw/zinc/12/25/38/570122538.db2.gz	IZTBHVFSMKYLMN-MPFGFTFXSA-N	2	2	457.593	5.033	40	0		JKABLP
O[C@@H]1[C@H]([NH2+]Cc2ccccc2)CC[C@H]1[N@@H+](CCc1c[nH]c2ccccc12)Cc1ccccc1F	ZINC000257247611	570122539	/nfs/dbraw/zinc/12/25/39/570122539.db2.gz	IZTBHVFSMKYLMN-MPFGFTFXSA-N	2	2	457.593	5.033	40	0		JKABLP
C[N@H+](Cc1ccccc1)[C@H]1CC[C@H]([NH+](Cc2ccccc2)Cc2ccc(C(C)(C)C)cc2)[C@H]1O	ZINC000257343060	570151275	/nfs/dbraw/zinc/15/12/75/570151275.db2.gz	ZRIDYWDFRAJJRG-DTXPUJKBSA-N	2	2	456.674	6.010	40	0		JKABLP
C[N@@H+](Cc1ccccc1)[C@H]1CC[C@H]([NH+](Cc2ccccc2)Cc2ccc(C(C)(C)C)cc2)[C@H]1O	ZINC000257343060	570151276	/nfs/dbraw/zinc/15/12/76/570151276.db2.gz	ZRIDYWDFRAJJRG-DTXPUJKBSA-N	2	2	456.674	6.010	40	0		JKABLP
C[NH+](Cc1ccccc1)[C@H]1CC[C@H]([N@H+](Cc2ccccc2)Cc2ccc(C(C)(C)C)cc2)[C@H]1O	ZINC000257343060	570151277	/nfs/dbraw/zinc/15/12/77/570151277.db2.gz	ZRIDYWDFRAJJRG-DTXPUJKBSA-N	2	2	456.674	6.010	40	0		JKABLP
C[NH+](Cc1ccccc1)[C@H]1CC[C@H]([N@@H+](Cc2ccccc2)Cc2ccc(C(C)(C)C)cc2)[C@H]1O	ZINC000257343060	570151278	/nfs/dbraw/zinc/15/12/78/570151278.db2.gz	ZRIDYWDFRAJJRG-DTXPUJKBSA-N	2	2	456.674	6.010	40	0		JKABLP
CC[C@@H]1C[N@@H+]2CCc3cc(OC)c(OC)cc3[C@H]2C[C@H]1Cc1[nH+]ccc2cc(OC)c(OC)cc21	ZINC000000898518	553833118	/nfs/dbraw/zinc/83/31/18/553833118.db2.gz	MBYXEBXZARTUSS-IOZGHAEBSA-N	2	2	476.617	5.457	40	0	biogenic,in-vitro	JKABLP
CC[C@@H]1C[N@H+]2CCc3cc(OC)c(OC)cc3[C@H]2C[C@H]1Cc1[nH+]ccc2cc(OC)c(OC)cc21	ZINC000000898518	553833120	/nfs/dbraw/zinc/83/31/20/553833120.db2.gz	MBYXEBXZARTUSS-IOZGHAEBSA-N	2	2	476.617	5.457	40	0	biogenic,in-vitro	JKABLP
Cc1cc(N2CCCCC2)[nH+]c2ccc(Cc3ccc4[nH+]c(N5CCCCC5)cc(C)c4c3)cc12	ZINC000001592019	553979897	/nfs/dbraw/zinc/97/98/97/553979897.db2.gz	XVAZCKPKEMTQDI-UHFFFAOYSA-N	2	2	464.657	6.971	40	0	in-vitro	JKABLP
FC(F)(F)c1ccc2c(c1)[NH+]=C(NNC1=[NH+]c3cc(C(F)(F)F)ccc3SC1)CS2	ZINC000001610123	553980546	/nfs/dbraw/zinc/98/05/46/553980546.db2.gz	PGTSEEQGOFBEKO-UHFFFAOYSA-N	2	2	462.444	5.790	40	0		JKABLP
COc1cc(C[NH2+]CCC[NH+]2CCOCC2)cc(Cl)c1OCc1ccc(Cl)cc1Cl	ZINC000022074108	555871095	/nfs/dbraw/zinc/87/10/95/555871095.db2.gz	MCLIISBCCWVJMH-UHFFFAOYSA-N	2	2	473.828	5.046	40	0		JKABLP
Cc1cccc2[nH+]c(C[C@@H]3C[C@@H](C(C)C)[C@H](C[NH+](Cc4ccccc4)Cc4ccccc4)C=C3C)[nH]c21	ZINC000077262088	560046706	/nfs/dbraw/zinc/04/67/06/560046706.db2.gz	NROMOWHPYGGQIN-CHQNGUEUSA-N	2	2	491.723	7.971	40	0	biogenic,in-vitro	JKABLP
Cc1cccc2[nH]c(C[C@@H]3C[C@@H](C(C)C)[C@H](C[NH+](Cc4ccccc4)Cc4ccccc4)C=C3C)[nH+]c21	ZINC000077262088	560046707	/nfs/dbraw/zinc/04/67/07/560046707.db2.gz	NROMOWHPYGGQIN-CHQNGUEUSA-N	2	2	491.723	7.971	40	0	biogenic,in-vitro	JKABLP
COCC(=O)O[C@@]1(CC[N@H+](C)CCCc2[nH]c3ccccc3[nH+]2)CCc2cc(F)ccc2[C@@H]1C(C)C	ZINC000003831125	562929462	/nfs/dbraw/zinc/92/94/62/562929462.db2.gz	HBNPJJILLOYFJU-URLMMPGGSA-N	2	2	495.639	5.271	40	0	in-vitro	JKABLP
COCC(=O)O[C@@]1(CC[N@@H+](C)CCCc2[nH]c3ccccc3[nH+]2)CCc2cc(F)ccc2[C@@H]1C(C)C	ZINC000003831125	562929464	/nfs/dbraw/zinc/92/94/64/562929464.db2.gz	HBNPJJILLOYFJU-URLMMPGGSA-N	2	2	495.639	5.271	40	0	in-vitro	JKABLP
O=C(NCCNc1cc[nH+]c2cc(Cl)ccc12)[C@@H]1CCC[N@H+](Cc2c(Cl)cccc2Cl)C1	ZINC000225910997	570027244	/nfs/dbraw/zinc/02/72/44/570027244.db2.gz	KXAHTNXBMIFQAV-MRXNPFEDSA-N	2	2	491.850	5.635	40	0		JKABLP
O=C(NCCNc1cc[nH+]c2cc(Cl)ccc12)[C@@H]1CCC[N@@H+](Cc2c(Cl)cccc2Cl)C1	ZINC000225910997	570027245	/nfs/dbraw/zinc/02/72/45/570027245.db2.gz	KXAHTNXBMIFQAV-MRXNPFEDSA-N	2	2	491.850	5.635	40	0		JKABLP
Cc1[nH+]c2c(n1CC1CC1)CN(C(=O)Nc1ccccc1F)CC21CC[NH+](Cc2ccccc2)CC1	ZINC000306127601	570178046	/nfs/dbraw/zinc/17/80/46/570178046.db2.gz	GDGXIUJVDVWXNL-UHFFFAOYSA-N	2	2	487.623	5.322	40	0		JKABLP
C[NH+](C)CCCNc1nc(Nc2ccc(Cl)cc2)cc(-c2cccc(OC(F)(F)F)c2)[nH+]1	ZINC000328995943	570180926	/nfs/dbraw/zinc/18/09/26/570180926.db2.gz	JJLCMSZPMVMHQS-UHFFFAOYSA-N	2	2	465.907	5.803	40	0		JKABLP
C[NH+](C)CCCNc1nc(Nc2cccc(C(F)(F)F)c2)cc(-c2cccc(OC(F)(F)F)c2)[nH+]1	ZINC000329003994	570181233	/nfs/dbraw/zinc/18/12/33/570181233.db2.gz	KQHQTGFCIOQRRO-UHFFFAOYSA-N	2	2	499.459	5.012	40	0		JKABLP
C[NH+](C)CCCNc1nc(Nc2ccc(C(F)(F)F)cc2C(F)(F)F)cc(-c2ccccc2)[nH+]1	ZINC000329008983	570181490	/nfs/dbraw/zinc/18/14/90/570181490.db2.gz	LTYXHJJMEHWDAL-UHFFFAOYSA-N	2	2	483.460	5.132	40	0		JKABLP
CC[NH+](CC)CCNc1[nH+]cnc2c1c(-c1ccccc1)cn2-c1cccc(C(F)(F)F)c1	ZINC000016768342	556158506	/nfs/dbraw/zinc/15/85/06/556158506.db2.gz	CCMMFDJDKVPFEY-UHFFFAOYSA-N	2	2	453.512	5.860	40	0		JKABLP
COc1ccc(C(C)(C)C)cc1C[NH2+][C@H]1C2CC[NH+](CC2)[C@H]1C(c1ccccc1)c1ccccc1	ZINC000040664622	563147360	/nfs/dbraw/zinc/14/73/60/563147360.db2.gz	OMPCVMLFFSQFIX-CONSDPRKSA-N	2	2	468.685	6.377	40	0	in-man	JKABLP
COC1(COc2ccc(C)cc2C)CC[NH+](Cc2cccc(OCCCn3cc[nH+]c3)c2)CC1	ZINC000257242616	570120881	/nfs/dbraw/zinc/12/08/81/570120881.db2.gz	IDIOEKPDWYUSNJ-UHFFFAOYSA-N	2	2	463.622	5.029	40	0		JKABLP
Cc1cc(OC[C@@]2(O)CCC[N@H+](Cc3cccc(OCCCn4cc[nH+]c4)c3)C2)cc(C)c1Cl	ZINC000257246652	570122028	/nfs/dbraw/zinc/12/20/28/570122028.db2.gz	IVCZCYCUQNEOTO-HHHXNRCGSA-N	2	2	484.040	5.028	40	0		JKABLP
Cc1cc(Nc2cc(-c3cccc(OC(F)(F)F)c3)[nH+]c(NCCC[NH+](C)C)n2)ccc1C(C)C	ZINC000328997283	570180914	/nfs/dbraw/zinc/18/09/14/570180914.db2.gz	JNPPZLDSGOAWRL-UHFFFAOYSA-N	2	2	487.570	6.581	40	0		JKABLP
CC(C)[C@H]1c2ccc(F)cc2CC[C@]1(CC[N@H+](C)CCCc1[nH]c2ccccc2[nH+]1)OC(=O)C1CC1	ZINC000043763985	519828886	/nfs/dbraw/zinc/82/88/86/519828886.db2.gz	VHHVPDKNKPNKHY-MFMCTBQISA-N	2	2	491.651	6.035	40	0	in-vitro	JKABLP
CC(C)[C@H]1c2ccc(F)cc2CC[C@]1(CC[N@@H+](C)CCCc1[nH]c2ccccc2[nH+]1)OC(=O)C1CC1	ZINC000043763985	519828887	/nfs/dbraw/zinc/82/88/87/519828887.db2.gz	VHHVPDKNKPNKHY-MFMCTBQISA-N	2	2	491.651	6.035	40	0	in-vitro	JKABLP
CCOc1cc(C[NH2+]CCC[NH+]2CCOCC2)cc(Cl)c1OCc1ccc(Cl)cc1Cl	ZINC000022074098	555871070	/nfs/dbraw/zinc/87/10/70/555871070.db2.gz	HTYNAEAKCRGZOM-UHFFFAOYSA-N	2	2	487.855	5.436	40	0		JKABLP
OC1(c2csc(C[N@@H+]3CCc4ccccc4C3)n2)CC[NH+](Cc2ccccc2C(F)(F)F)CC1	ZINC000225425234	560043076	/nfs/dbraw/zinc/04/30/76/560043076.db2.gz	RHDFTOXRIDOXDV-UHFFFAOYSA-N	2	2	487.591	5.204	40	0	biogenic,in-vitro	JKABLP
OC1(c2csc(C[N@H+]3CCc4ccccc4C3)n2)CC[NH+](Cc2ccccc2C(F)(F)F)CC1	ZINC000225425234	560043078	/nfs/dbraw/zinc/04/30/78/560043078.db2.gz	RHDFTOXRIDOXDV-UHFFFAOYSA-N	2	2	487.591	5.204	40	0	biogenic,in-vitro	JKABLP
COc1ccc2[nH]c(C[C@@H]3C[C@@H](C(C)C)[C@H](C[NH2+]Cc4ccc(NC(C)=O)cc4)C=C3C)[nH+]c2c1	ZINC000077262153	560046725	/nfs/dbraw/zinc/04/67/25/560046725.db2.gz	XKWKWUHCEVMLHO-FXSPECFOSA-N	2	2	474.649	5.717	40	0	biogenic,in-vitro	JKABLP
O[C@H]1CC[N@H+](Cc2cc(OCc3ccccc3)ccc2OCc2ccccc2)CC[C@@H]1n1cc[nH+]c1	ZINC000257334117	570148886	/nfs/dbraw/zinc/14/88/86/570148886.db2.gz	YEQIBRVZDJZJNI-VMPREFPWSA-N	2	2	483.612	5.239	40	0		JKABLP
O[C@H]1CC[N@@H+](Cc2cc(OCc3ccccc3)ccc2OCc2ccccc2)CC[C@@H]1n1cc[nH+]c1	ZINC000257334117	570148888	/nfs/dbraw/zinc/14/88/88/570148888.db2.gz	YEQIBRVZDJZJNI-VMPREFPWSA-N	2	2	483.612	5.239	40	0		JKABLP
Cc1cc(F)ccc1Nc1cc(-c2cccc(OC(F)(F)F)c2)[nH+]c(NCCC[NH+](C)C)n1	ZINC000329002137	570181057	/nfs/dbraw/zinc/18/10/57/570181057.db2.gz	KFQUIRBFUNELTF-UHFFFAOYSA-N	2	2	463.479	5.597	40	0		JKABLP