smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
C=CC[N@@H+]1CCC[C@@]2(CC1)CN(C(=O)C[C@@H]1CCS(=O)(=O)C1)Cc1ccccc1O2	ZINC000072394473	518860346	/nfs/dbraw/zinc/86/03/46/518860346.db2.gz	YUZAXPMNNORLPL-WMZHIEFXSA-N	1	0	432.586	2.643	40	30		IFEBRO
C=CCN1c2ccccc2[C@]2(C1=O)[C@@H]1C(=O)N(c3ccc(OC)cc3)C(=O)[C@@H]1[C@@H]1CCC[N@@H+]12	ZINC000100202053	555694992	/nfs/dbraw/zinc/69/49/92/555694992.db2.gz	UWZWMUVFZUQWAW-IMIIHFCZSA-N	1	0	443.503	2.707	40	30		IFEBRO
C=CCN(Cc1ccc(C(=O)NCCC[NH+](C)C)cc1)S(=O)(=O)c1ccc(OC)cc1	ZINC000224484947	556629644	/nfs/dbraw/zinc/62/96/44/556629644.db2.gz	TYRPPZTYMBQHIC-UHFFFAOYSA-N	1	0	445.585	2.754	40	30		IFEBRO
C=CCN1c2ccccc2C(c2ccccc2)=C(C(=O)NC2CC[NH+](C)CC2)S1(=O)=O	ZINC000219187495	568884561	/nfs/dbraw/zinc/88/45/61/568884561.db2.gz	GFKZOGPDVJTVDW-UHFFFAOYSA-N	1	0	437.565	2.992	40	30		IFEBRO
C#CCOc1cccc(C[N@H+]2CCC[C@@H](c3nn(CCNC(C)=O)c4ncccc34)C2)c1	ZINC000012219518	569224948	/nfs/dbraw/zinc/22/49/48/569224948.db2.gz	AJWXTQGAABACBI-OAQYLSRUSA-N	1	0	431.540	2.959	40	30		IFEBRO
C=CCOc1c(C[N@@H+]2CCC[C@@H](c3cc(=O)[nH]c(N4CCOCC4)n3)C2)cccc1OC	ZINC000019568247	568854747	/nfs/dbraw/zinc/85/47/47/568854747.db2.gz	SBFAQRNVKSJQEA-GOSISDBHSA-N	1	0	440.544	2.560	40	30		IFEBRO
C=CCN1c2ccccc2[C@]2(C1=O)[C@H]1C(=O)N(Cc3ccccc3)C(=O)[C@@H]1[C@H]1CCC[N@@H+]12	ZINC000012363550	518879535	/nfs/dbraw/zinc/87/95/35/518879535.db2.gz	YDQQYFHSOXIFBE-PIXQIBFHSA-N	1	0	427.504	2.694	40	30		IFEBRO
C=CCN1c2ccccc2[C@]2([NH2+][C@H](CCSC)[C@H]3C(=O)N(CCCC)C(=O)[C@H]32)C1=O	ZINC000100178017	555510013	/nfs/dbraw/zinc/51/00/13/555510013.db2.gz	NCNIDYUNYSXZSI-YQYRJILISA-N	1	0	427.570	2.541	40	30		IFEBRO
CC(=O)Nc1ccc(C[N@@H+]2CCOC[C@@]3(CC[C@H](CNc4ccc(C#N)cn4)O3)C2)cc1	ZINC000247968796	556650309	/nfs/dbraw/zinc/65/03/09/556650309.db2.gz	XVPZPGRBVYBPFW-ISKFKSNPSA-N	1	0	435.528	2.774	40	30		IFEBRO
CC1=C2[C@H]3OC(=O)[C@@H](C[N@H+]4C[C@H]5C[C@H](Cn6c(=O)cccc65)C4)[C@@H]3CC[C@@]2(C)C=CC1=O	ZINC000217379534	557168616	/nfs/dbraw/zinc/16/86/16/557168616.db2.gz	IZUSIXUHJQYHRF-OXOSUPNGSA-N	1	0	434.536	2.681	40	30		IFEBRO
C[C@@H]1CC[C@H]2[C@H](C[N@H+]3C[C@H]4C[C@H](Cn5c(=O)cccc54)C3)C(=O)O[C@@]23[C@@H]2O[C@]2(C)CC[C@@H]13	ZINC000217445283	557169434	/nfs/dbraw/zinc/16/94/34/557169434.db2.gz	XSIDNRVZPCLOKP-TVQWBSBGSA-N	1	0	438.568	2.793	40	30		IFEBRO
CCC[NH+](CCC)[C@@H](C)C(=O)N1CCOC[C@@]2(CC[C@@H](CNc3ccc(C#N)cn3)O2)C1	ZINC000306134868	569286637	/nfs/dbraw/zinc/28/66/37/569286637.db2.gz	OAEXMUPOACDYMM-ZCVJKFOLSA-N	1	0	443.592	2.652	40	30		IFEBRO
COc1ccc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCC[NH2+]CCO)cc1	ZINC000015079948	556977723	/nfs/dbraw/zinc/97/77/23/556977723.db2.gz	JZVUOORYSLBZJZ-HXUWFJFHSA-N	1	0	444.915	2.899	40	30		IFEBRO
C[NH+](C)CCN1C[C@@H]2N(C(=O)c3cccc(C#N)c3)CC[C@@]2(c2ccccc2)CCC1=O	ZINC000306125824	569286564	/nfs/dbraw/zinc/28/65/64/569286564.db2.gz	DDBJHNRJKUUGSL-JYFHCDHNSA-N	1	0	430.552	2.895	40	30		IFEBRO
COc1ccc(Cl)cc1NC(=O)C[C@H]1N=C(NC(=[NH2+])Nc2ccc(C)cc2)NC1=O	ZINC000022607505	524229617	/nfs/dbraw/zinc/22/96/17/524229617.db2.gz	XRUBSUXAEOMYSL-OAHLLOKOSA-N	1	0	428.880	2.916	40	30		IFEBRO
COc1ccc(Cl)cc1NC(=O)C[C@@H]1N=C(NC(=[NH2+])Nc2ccc(C)cc2)NC1=O	ZINC000022607503	524229849	/nfs/dbraw/zinc/22/98/49/524229849.db2.gz	XRUBSUXAEOMYSL-HNNXBMFYSA-N	1	0	428.880	2.916	40	30		IFEBRO
COc1ccc([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCC[NH2+]CCO)cc1	ZINC000015079944	556977786	/nfs/dbraw/zinc/97/77/86/556977786.db2.gz	JZVUOORYSLBZJZ-FQEVSTJZSA-N	1	0	444.915	2.899	40	30		IFEBRO
C[C@]12CCC[C@@]3(CO3)[C@@H]1C[C@H]1[C@@H](C2)OC(=O)[C@@H]1C[N@H+]1C[C@H]2C[C@H](Cn3c(=O)cccc32)C1	ZINC000217385228	557168667	/nfs/dbraw/zinc/16/86/67/557168667.db2.gz	OPYGUEHXILVUGD-OKKAPGCMSA-N	1	0	438.568	2.794	40	30		IFEBRO
C[NH+](C)CCN1C[C@H]2N(C(=O)c3cccc(C#N)c3)CC[C@]2(c2ccccc2)CCC1=O	ZINC000306125823	569286537	/nfs/dbraw/zinc/28/65/37/569286537.db2.gz	DDBJHNRJKUUGSL-BVAGGSTKSA-N	1	0	430.552	2.895	40	30		IFEBRO
C[C@H]1CCC=C2C[C@H]3OC(=O)[C@H](C[NH+]4CCN(c5ccc(C#N)cc5)CC4)[C@H]3[C@H](O)[C@@]21C	ZINC000061997543	569286912	/nfs/dbraw/zinc/28/69/12/569286912.db2.gz	YOBKNLPGHFIFPD-MKZKIRMCSA-N	1	0	435.568	2.965	40	30		IFEBRO
C=CCN(Cc1ccc(C(=O)N2CCN(C)CC2)cc1)S(=O)(=O)c1ccc(C)cc1	ZINC000224479280	556628977	/nfs/dbraw/zinc/62/89/77/556628977.db2.gz	VUQPGPGEEOXLOF-UHFFFAOYSA-N	1	0	427.570	2.760	40	30		IFEBRO
CC(C)(O)C#Cc1ccc(C[N@@H+]2C[C@@H](c3cccc(F)c3)[C@]3(C2)COCCC(=O)N3)cc1	ZINC000019080863	568853337	/nfs/dbraw/zinc/85/33/37/568853337.db2.gz	ZSRQBJNTODTFTR-OZXSUGGESA-N	1	0	436.527	2.823	40	30		IFEBRO
CCC[NH+](CCC)[C@@H](C)C(=O)N1CCOC[C@@]2(CC[C@H](CNc3ccc(C#N)cn3)O2)C1	ZINC000306134867	569286520	/nfs/dbraw/zinc/28/65/20/569286520.db2.gz	OAEXMUPOACDYMM-XZDHIHRUSA-N	1	0	443.592	2.652	40	30		IFEBRO
C=CC[N@@H+]1CCC[C@]2(CC1)CN(C(=O)C[C@H]1CCS(=O)(=O)C1)Cc1ccccc1O2	ZINC000248181201	569207499	/nfs/dbraw/zinc/20/74/99/569207499.db2.gz	YUZAXPMNNORLPL-XXBNENTESA-N	1	0	432.586	2.643	40	30		IFEBRO
C=CC[N@@H+]1CCC[C@]2(CC1)CN(C(=O)C[C@@H]1CCS(=O)(=O)C1)Cc1ccccc1O2	ZINC000072394474	518860727	/nfs/dbraw/zinc/86/07/27/518860727.db2.gz	YUZAXPMNNORLPL-CVDCTZTESA-N	1	0	432.586	2.643	40	30		IFEBRO
C=CCN1c2ccccc2[C@]2([NH2+][C@H](CCSC)[C@@H]3C(=O)N(CCCC)C(=O)[C@H]32)C1=O	ZINC000036038188	518878635	/nfs/dbraw/zinc/87/86/35/518878635.db2.gz	NCNIDYUNYSXZSI-ZQDYSYBYSA-N	1	0	427.570	2.541	40	30		IFEBRO
C=CCN(Cc1ccc(C(=O)NC2CC[NH+](C)CC2)cc1)S(=O)(=O)c1ccccc1	ZINC000224474742	556628352	/nfs/dbraw/zinc/62/83/52/556628352.db2.gz	NFXQKNFORBMIQI-UHFFFAOYSA-N	1	0	427.570	2.888	40	30		IFEBRO
C=CC[N@@H+]1CCC[C@@]2(CC1)CN(C(=O)C[C@H]1CCS(=O)(=O)C1)Cc1ccccc1O2	ZINC000248181199	556686444	/nfs/dbraw/zinc/68/64/44/556686444.db2.gz	YUZAXPMNNORLPL-AUSIDOKSSA-N	1	0	432.586	2.643	40	30		IFEBRO
C[NH+](C)CCN1C[C@@H]2N(C(=O)c3cccc(C#N)c3)CC[C@]2(c2ccccc2)CCC1=O	ZINC000306125825	569286503	/nfs/dbraw/zinc/28/65/03/569286503.db2.gz	DDBJHNRJKUUGSL-OZXSUGGESA-N	1	0	430.552	2.895	40	30		IFEBRO
C=CCN1c2ccccc2[C@]2([NH2+][C@@H](CCSC)[C@@H]3C(=O)N(CCCC)C(=O)[C@H]32)C1=O	ZINC000036038187	518878880	/nfs/dbraw/zinc/87/88/80/518878880.db2.gz	NCNIDYUNYSXZSI-YRAONVGVSA-N	1	0	427.570	2.541	40	30		IFEBRO
C[C@H]1CCC=C2C[C@H]3OC(=O)[C@@H](C[NH+]4CCN(c5ccc(C#N)cc5)CC4)[C@H]3[C@H](O)[C@@]21C	ZINC000070680907	526237899	/nfs/dbraw/zinc/23/78/99/526237899.db2.gz	YOBKNLPGHFIFPD-LVDFLNIKSA-N	1	0	435.568	2.965	40	30		IFEBRO
C#CCOc1cccc(C[N@H+]2CCC[C@H](c3nn(CCNC(C)=O)c4ncccc34)C2)c1	ZINC000012219519	569224914	/nfs/dbraw/zinc/22/49/14/569224914.db2.gz	AJWXTQGAABACBI-NRFANRHFSA-N	1	0	431.540	2.959	40	30		IFEBRO
CC#CCn1cc2c3c1cccc3[C@H](CC(C)C)[NH2+][C@H](C(=O)N1CCN(C(C)=O)CC1)C2	ZINC000049171693	519345976	/nfs/dbraw/zinc/34/59/76/519345976.db2.gz	PHMZYPZTABWRLR-GOTSBHOMSA-N	1	0	434.584	2.957	40	30	biogenic,in-vitro	IFEBRO
C=CCN1c2ccccc2[C@]2([NH2+][C@@H](CCSC)[C@H]3C(=O)N(CCCC)C(=O)[C@H]32)C1=O	ZINC000100178009	555509975	/nfs/dbraw/zinc/50/99/75/555509975.db2.gz	NCNIDYUNYSXZSI-QYUDBREXSA-N	1	0	427.570	2.541	40	30		IFEBRO
C=CCN1c2ccccc2[C@]2(C1=O)[C@@H]1C(=O)N(c3ccc(OC)cc3)C(=O)[C@@H]1[C@H]1CCC[N@@H+]12	ZINC000100202061	557294112	/nfs/dbraw/zinc/29/41/12/557294112.db2.gz	UWZWMUVFZUQWAW-ZUVQJFRASA-N	1	0	443.503	2.707	40	30		IFEBRO
C=CCOc1c(C[N@@H+]2CCC[C@H](c3cc(=O)[nH]c(N4CCOCC4)n3)C2)cccc1OC	ZINC000019568249	568854425	/nfs/dbraw/zinc/85/44/25/568854425.db2.gz	SBFAQRNVKSJQEA-SFHVURJKSA-N	1	0	440.544	2.560	40	30		IFEBRO
CCC[NH+](CCC)[C@@H](C)C(=O)N1CCOC[C@]2(CC[C@@H](CNc3ccc(C#N)cn3)O2)C1	ZINC000306134866	569286663	/nfs/dbraw/zinc/28/66/63/569286663.db2.gz	OAEXMUPOACDYMM-PTLVVNQVSA-N	1	0	443.592	2.652	40	30		IFEBRO
C[C@H]1CCC=C2C[C@H]3OC(=O)[C@H](C[NH+]4CCN(c5ccc(C#N)cc5)CC4)[C@H]3[C@@H](O)[C@@]21C	ZINC000061997541	569286958	/nfs/dbraw/zinc/28/69/58/569286958.db2.gz	YOBKNLPGHFIFPD-NSVLHPQCSA-N	1	0	435.568	2.965	40	30		IFEBRO
COc1ccc(-c2ccnc(N[C@H]3CO[C@H]4[C@@H]3OC[C@@H]4[NH2+]Cc3cccc(C#N)c3)n2)cc1	ZINC000067902075	291346166	/nfs/dbraw/zinc/34/61/66/291346166.db2.gz	QOKDTAQNWPEKRB-CJRSTVEYSA-N	1	0	443.507	2.760	40	30	biogenic,in-vitro	IFEBRO
Cc1cccc(NC(=[NH2+])Nc2nc(CSc3nnnn3-c3ccccc3)cc(=O)[nH]2)c1	ZINC000020477880	524529555	/nfs/dbraw/zinc/52/95/55/524529555.db2.gz	COEZGQQANPLCHH-UHFFFAOYSA-N	1	0	433.501	2.817	40	30		IFEBRO
C=C(C)CN1CCN(C(=O)C[N@H+]2C[C@@H](c3ccccc3C)[C@H](c3csnn3)C2)CC1	ZINC000019237426	568853646	/nfs/dbraw/zinc/85/36/46/568853646.db2.gz	WRSYXEUDHNVGMK-LEWJYISDSA-N	1	0	425.602	2.750	40	30		IFEBRO
C[C@]12CCC[C@]3(CO3)[C@@H]1C[C@H]1[C@@H](C2)OC(=O)[C@@H]1C[N@H+]1C[C@H]2C[C@H](Cn3c(=O)cccc32)C1	ZINC000217470062	557169466	/nfs/dbraw/zinc/16/94/66/557169466.db2.gz	OPYGUEHXILVUGD-IAUZOVMBSA-N	1	0	438.568	2.794	40	30		IFEBRO
C[NH+](C)CCN1C[C@H]2N(C(=O)c3cccc(C#N)c3)CC[C@@]2(c2ccccc2)CCC1=O	ZINC000306125826	569286524	/nfs/dbraw/zinc/28/65/24/569286524.db2.gz	DDBJHNRJKUUGSL-ZEQKJWHPSA-N	1	0	430.552	2.895	40	30		IFEBRO
C=CCN1c2ccccc2[C@@]2(C1=O)[C@H]1C(=O)N(Cc3ccccc3)C(=O)[C@@H]1[C@H]1CCC[N@@H+]12	ZINC000012363547	518877233	/nfs/dbraw/zinc/87/72/33/518877233.db2.gz	YDQQYFHSOXIFBE-BILGYAHESA-N	1	0	427.504	2.694	40	30		IFEBRO
C=CCn1ncc(C[NH+]2CCC(O)(Cn3nc(-c4cccs4)ccc3=O)CC2)c1C	ZINC000012742710	519291644	/nfs/dbraw/zinc/29/16/44/519291644.db2.gz	LKZOMDSHBNXURM-UHFFFAOYSA-N	1	0	425.558	2.690	40	30		IFEBRO
CC#CCn1cc2c3c1cccc3[C@H](CC(C)C)[NH2+][C@H](C(=O)NCCN1CCOCC1)C2	ZINC000049171698	519345940	/nfs/dbraw/zinc/34/59/40/519345940.db2.gz	XXVAVZZWLVVVAP-GOTSBHOMSA-N	1	0	436.600	2.715	40	30	biogenic,in-vitro	IFEBRO
C[C@]12CCC[C@@]3(CO3)[C@H]1C[C@H]1[C@@H](C2)OC(=O)[C@@H]1C[N@H+]1C[C@H]2C[C@H](Cn3c(=O)cccc32)C1	ZINC000217385303	557168672	/nfs/dbraw/zinc/16/86/72/557168672.db2.gz	OPYGUEHXILVUGD-UWAUNPPYSA-N	1	0	438.568	2.794	40	30		IFEBRO
N#Cc1cccc(NC(=O)Nc2ccc3n(c2=O)C[C@H]2C[C@@H]3C[N@H+](C3CCOCC3)C2)c1	ZINC000015672358	560230444	/nfs/dbraw/zinc/23/04/44/560230444.db2.gz	DDTSMVGLUPWYDX-ZWKOTPCHSA-N	1	0	433.512	2.962	40	30	biogenic,in-vitro	IFEBRO
C=C(C)Cn1nc(C)c(C[NH+]2CCC(c3cc(=O)[nH]c(N4CCOCC4)n3)CC2)c1C	ZINC000019577985	568854813	/nfs/dbraw/zinc/85/48/13/568854813.db2.gz	LUNJBGJECNAPOL-UHFFFAOYSA-N	1	0	426.565	2.788	40	30		IFEBRO
C=CCN1c2ccccc2[C@]2(C1=O)[C@@H]1C(=O)N(c3ccc(OC)cc3)C(=O)[C@H]1[C@H]1CCC[N@@H+]12	ZINC000033821719	568867029	/nfs/dbraw/zinc/86/70/29/568867029.db2.gz	UWZWMUVFZUQWAW-FYBXHKAZSA-N	1	0	443.503	2.707	40	30		IFEBRO
C#CCOCCOCCOCCOCCOP(OCCC#N)[NH+](C(C)C)C(C)C	ZINC000219027158	569461429	/nfs/dbraw/zinc/46/14/29/569461429.db2.gz	HEBYJWFLALAISI-UHFFFAOYSA-N	1	0	432.498	2.979	40	30		IFEBRO
C=CCN1c2ccccc2[C@]2(C1=O)[C@@H]1C(=O)N(c3ccc(OC)cc3)C(=O)[C@H]1[C@@H]1CCC[N@@H+]12	ZINC000012420799	518879568	/nfs/dbraw/zinc/87/95/68/518879568.db2.gz	UWZWMUVFZUQWAW-OYSWMMLKSA-N	1	0	443.503	2.707	40	30		IFEBRO
COc1ccc(NC(=[NH2+])Nc2nc(CSc3nnnn3-c3ccccc3)cc(=O)[nH]2)cc1	ZINC000020477851	524378607	/nfs/dbraw/zinc/37/86/07/524378607.db2.gz	OXAMYWCPYNQJFV-UHFFFAOYSA-N	1	0	449.500	2.517	40	30		IFEBRO
C[O+]=NN(O)CC(=O)N1CN(S(=O)(=O)c2cccc(C(F)(F)F)c2)c2ccccc21	ZINC000100223254	555723509	/nfs/dbraw/zinc/72/35/09/555723509.db2.gz	PDGPXQSPJSOFSH-FLFQWRMESA-N	1	0	444.391	2.729	40	30		IFEBRO
C#CCOc1cccc(C[NH+]2CCC3(CC2)CN(S(C)(=O)=O)Cc2ccccc2O3)c1	ZINC000019573162	568854674	/nfs/dbraw/zinc/85/46/74/568854674.db2.gz	USXIWOBPRPHNRU-UHFFFAOYSA-N	1	0	440.565	2.887	40	30		IFEBRO
CCC[NH+](CCC)[C@@H](C)C(=O)N1CCOC[C@]2(CC[C@H](CNc3ccc(C#N)cn3)O2)C1	ZINC000306134865	569286639	/nfs/dbraw/zinc/28/66/39/569286639.db2.gz	OAEXMUPOACDYMM-LEEZEASISA-N	1	0	443.592	2.652	40	30		IFEBRO