smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
C[C@@H]1CN(S(=O)(=O)c2ccc3c(c2)C(=NO)c2cc(S(=O)(=O)N4C[C@H](C)O[C@@H](C)C4)ccc2-3)C[C@H](C)O1	ZINC000000857458	551550749	/nfs/dbraw/zinc/55/07/49/551550749.db2.gz	YRCROUKEBKDVAT-XLAORIBOSA-N	0	2	549.671	2.489	50	30		KEEALN
C[C@@H]1CN(S(=O)(=O)c2ccc3c(c2)C(=NO)c2cc(S(=O)(=O)N4C[C@@H](C)O[C@@H](C)C4)ccc2-3)C[C@H](C)O1	ZINC000004531352	552463198	/nfs/dbraw/zinc/46/31/98/552463198.db2.gz	YRCROUKEBKDVAT-USTZCAOPSA-N	0	2	549.671	2.489	50	30		KEEALN
C[C@@H]1CN(S(=O)(=O)c2ccc3c(c2)C(=NO)c2cc(S(=O)(=O)N4C[C@@H](C)O[C@@H](C)C4)ccc2-3)C[C@@H](C)O1	ZINC000004531353	552463188	/nfs/dbraw/zinc/46/31/88/552463188.db2.gz	YRCROUKEBKDVAT-TVFCKZIOSA-N	0	2	549.671	2.489	50	30		KEEALN
COc1cc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(S(=O)(=O)N(CCC#N)CCC#N)cc3)cc2)nc(OC)n1	ZINC000006142699	552543999	/nfs/dbraw/zinc/54/39/99/552543999.db2.gz	AQNLNMXBXZVZQS-UHFFFAOYSA-N	0	2	599.651	2.365	50	30		KEEALN
Oc1c(Br)cc(CN=Nc2nc(N3CCOCC3)nc(N3CCOCC3)n2)cc1Br	ZINC000008716698	553128843	/nfs/dbraw/zinc/12/88/43/553128843.db2.gz	DEQCEXOUDRDCGU-SRZZPIQSSA-N	0	2	543.220	2.221	50	30		KEEALN
O=C(C[C@@H]1S/C(=N/N=C/c2cccnc2)NC1=O)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1	ZINC000008722411	553130179	/nfs/dbraw/zinc/13/01/79/553130179.db2.gz	CKLKWTHCZWJXJF-WWJLXRQJSA-N	0	2	500.606	2.207	50	30		KEEALN
O=C(CC1S/C(=N/N=C/c2cccnc2)NC1=O)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1	ZINC000008722411	553130176	/nfs/dbraw/zinc/13/01/76/553130176.db2.gz	CKLKWTHCZWJXJF-WWJLXRQJSA-N	0	2	500.606	2.207	50	30		KEEALN
O=C(C[C@H]1S/C(=N/N=C/c2cccnc2)NC1=O)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1	ZINC000008722412	553130256	/nfs/dbraw/zinc/13/02/56/553130256.db2.gz	CKLKWTHCZWJXJF-IERINAHZSA-N	0	2	500.606	2.207	50	30		KEEALN
O=C(CC1S/C(=N/N=C/c2cccnc2)NC1=O)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1	ZINC000008722412	553130253	/nfs/dbraw/zinc/13/02/53/553130253.db2.gz	CKLKWTHCZWJXJF-IERINAHZSA-N	0	2	500.606	2.207	50	30		KEEALN
Oc1c(Br)cc(Br)cc1CN=Nc1nc(N2CCOCC2)nc(N2CCOCC2)n1	ZINC000008856909	553167809	/nfs/dbraw/zinc/16/78/09/553167809.db2.gz	NVXVHZKADYQVHC-SRZZPIQSSA-N	0	2	543.220	2.221	50	30		KEEALN
CN(C)c1nc(N=NCc2cc(Br)cc(Br)c2O)nc(N2CCOCC2)n1	ZINC000008872856	553174344	/nfs/dbraw/zinc/17/43/44/553174344.db2.gz	PGGTURVCBCTFJH-DJKKODMXSA-N	0	2	501.183	2.451	50	30		KEEALN
COc1cc(C)c(S(=O)(=O)NC(=[NH2+])NCCC[C@H](NC(=O)OCc2ccccc2)C(=O)[O-])c(C)c1C	ZINC000015721264	553534720	/nfs/dbraw/zinc/53/47/20/553534720.db2.gz	IOFMCETTZAVTLP-IBGZPJMESA-N	0	2	520.608	2.373	50	30		KEEALN
COc1nc(N=NCc2cc(Br)c(O)c(Br)c2O)nc(N2CCOCC2)n1	ZINC000016248175	553557698	/nfs/dbraw/zinc/55/76/98/553557698.db2.gz	NPDYVTMASXOJQV-CNHKJKLMSA-N	0	2	504.139	2.099	50	30		KEEALN
COc1nc(N=NCc2cc(Br)c(O)c(Br)c2O)nc(N2CCOCC2)n1	ZINC000027500055	553826388	/nfs/dbraw/zinc/82/63/88/553826388.db2.gz	NPDYVTMASXOJQV-WSVATBPTSA-N	0	2	504.139	2.099	50	30		KEEALN
O=C(c1ccco1)N1CCN(S(=O)(=O)c2ccc3c(c2)C(=NO)c2cc(S(=O)(=O)N4CCN(C(=O)c5ccco5)CC4)ccc2-3)CC1	ZINC000033353140	553923454	/nfs/dbraw/zinc/92/34/54/553923454.db2.gz	VLWRTCZATOGVTO-UHFFFAOYSA-N	0	2	679.733	2.373	50	30		KEEALN
C[C@@H]1CN(S(=O)(=O)c2ccc3c(c2)C(=NO)c2cc(S(=O)(=O)N4C[C@H](C)O[C@@H](C)C4)ccc2-3)C[C@@H](C)O1	ZINC000033353766	553926726	/nfs/dbraw/zinc/92/67/26/553926726.db2.gz	YRCROUKEBKDVAT-BALXVJCKSA-N	0	2	549.671	2.489	50	30		KEEALN
COC(=O)[C@H](Cc1ccc(O)c([N+](=O)[O-])c1)NC(=O)CCC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C	ZINC000079216805	553671276	/nfs/dbraw/zinc/67/12/76/553671276.db2.gz	XGPZAUVGPYBEHV-QFSAKRBOSA-N	0	2	682.723	2.403	50	30	biogenic	KEEALN
COC(=O)[C@@H](Cc1ccc(O)c([N+](=O)[O-])c1)NC(=O)CCC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C	ZINC000079216806	553671254	/nfs/dbraw/zinc/67/12/54/553671254.db2.gz	XGPZAUVGPYBEHV-ZIPYWAHQSA-N	0	2	682.723	2.403	50	30	biogenic	KEEALN
CC(=O)OC[C@H]1O[C@@H](OC2=C(C)C(=O)c3c(O)c(Cl)c(Cl)c(O)c3C2=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	ZINC000085867072	553687361	/nfs/dbraw/zinc/68/73/61/553687361.db2.gz	KDAKZYMFENBLJN-KTVRTFKKSA-N	0	2	619.359	2.157	50	30	biogenic	KEEALN
C=C1[C@H](C(=O)Nc2ccc(S(=O)(=O)Nc3ncccn3)cc2)[C@@H]1C(=O)Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1	ZINC000097976805	553972845	/nfs/dbraw/zinc/97/28/45/553972845.db2.gz	FWGNBGZFRILNEL-SZPZYZBQSA-N	0	2	606.646	2.248	50	30		KEEALN
C=C1[C@H](C(=O)Nc2ccc(S(=O)(=O)Nc3ncccn3)cc2)[C@H]1C(=O)Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1	ZINC000097976806	553972810	/nfs/dbraw/zinc/97/28/10/553972810.db2.gz	FWGNBGZFRILNEL-VXKWHMMOSA-N	0	2	606.646	2.248	50	30		KEEALN
C=C1[C@@H](C(=O)Nc2ccc(S(=O)(=O)Nc3ncccn3)cc2)[C@@H]1C(=O)Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1	ZINC000100841042	554489472	/nfs/dbraw/zinc/48/94/72/554489472.db2.gz	FWGNBGZFRILNEL-FGZHOGPDSA-N	0	2	606.646	2.248	50	30		KEEALN
COCCCN1C(=O)C(=O)C(C(=O)c2ccc(S(=O)(=O)N(C)C)cc2)[C@@H]1c1ccc(OC)c(OC)c1	ZINC000102575682	554971511	/nfs/dbraw/zinc/97/15/11/554971511.db2.gz	DSFWETPBEWHEPE-MOBKVPTQSA-N	0	2	518.588	2.412	50	30		KEEALN
COCCCN1C(=O)C(=O)C(C(=O)c2ccc(S(=O)(=O)N(C)C)cc2)[C@H]1c1ccc(OC)c(OC)c1	ZINC000102575686	554971546	/nfs/dbraw/zinc/97/15/46/554971546.db2.gz	DSFWETPBEWHEPE-HOGKFDNTSA-N	0	2	518.588	2.412	50	30		KEEALN
CS(=O)(=O)N(CCC#N)Cc1ccc(/C=C2\C(=O)NC(=O)N(c3ccc(Br)cc3)C2=O)o1	ZINC000105965107	571409606	/nfs/dbraw/zinc/40/96/06/571409606.db2.gz	VDRVTXIIMQOZPR-GZTJUZNOSA-N	0	2	521.349	2.384	50	30		KEEALN
Oc1c(Br)cc(CN=Nc2nc(N3CCOCC3)nc(N3CCOCC3)n2)cc1Br	ZINC000252598922	572267283	/nfs/dbraw/zinc/26/72/83/572267283.db2.gz	DEQCEXOUDRDCGU-UHFFFAOYSA-N	0	2	543.220	2.221	50	30		KEEALN
COC(=O)[C@H](Cc1ccc(O)c([N+](=O)[O-])c1)NC(=O)CO/N=C1\C=C2CC[C@@H]3[C@@H]4CC[C@](O)(C(=O)CO)[C@@]4(C)C[C@H](O)[C@H]3[C@@]2(C)CC1	ZINC000253506084	572297209	/nfs/dbraw/zinc/29/72/09/572297209.db2.gz	PUAPOUIPTCFMNT-CPABSNGWSA-N	0	2	657.717	2.099	50	30		KEEALN
COC(=O)[C@H](Cc1ccc(O)c([N+](=O)[O-])c1)NC(=O)CO/N=C1\C=C2CC[C@@H]3[C@@H]4CC[C@](O)(C(=O)CO)[C@@]4(C)C[C@@H](O)[C@@H]3[C@@]2(C)CC1	ZINC000253506086	572297212	/nfs/dbraw/zinc/29/72/12/572297212.db2.gz	PUAPOUIPTCFMNT-FMYUBAGYSA-N	0	2	657.717	2.099	50	30		KEEALN
COC(=O)[C@H](Cc1ccc(O)c([N+](=O)[O-])c1)NC(=O)CO/N=C1\C=C2CC[C@@H]3[C@@H]4CC[C@](O)(C(=O)CO)[C@@]4(C)C[C@H](O)[C@@H]3[C@@]2(C)CC1	ZINC000253506087	572297194	/nfs/dbraw/zinc/29/71/94/572297194.db2.gz	PUAPOUIPTCFMNT-RQMQMVEHSA-N	0	2	657.717	2.099	50	30		KEEALN
COC(=O)[C@H](Cc1ccc(O)c([N+](=O)[O-])c1)NC(=O)CO/N=C1\C=C2CC[C@@H]3[C@@H]4CC[C@](O)(C(=O)CO)[C@@]4(C)C[C@@H](O)[C@H]3[C@@]2(C)CC1	ZINC000253506090	572297200	/nfs/dbraw/zinc/29/72/00/572297200.db2.gz	PUAPOUIPTCFMNT-URYFDLLESA-N	0	2	657.717	2.099	50	30		KEEALN
COC(=O)[C@H](Cc1ccc(O)c([N+](=O)[O-])c1)NC(=O)CCC(=O)OCC(=O)[C@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C	ZINC000253506767	572297541	/nfs/dbraw/zinc/29/75/41/572297541.db2.gz	XGPZAUVGPYBEHV-JGOOJQLSSA-N	0	2	682.723	2.403	50	30		KEEALN
COC(=O)[C@H](Cc1ccc(O)c([N+](=O)[O-])c1)NC(=O)CCC(=O)OCC(=O)[C@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@H](O)C[C@@]21C	ZINC000253506770	572297578	/nfs/dbraw/zinc/29/75/78/572297578.db2.gz	XGPZAUVGPYBEHV-RCHHALAJSA-N	0	2	682.723	2.403	50	30		KEEALN
COC(=O)[C@H](Cc1ccc(O)c([N+](=O)[O-])c1)NC(=O)CCC(=O)OCC(=O)[C@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@H]3[C@H](O)C[C@@]21C	ZINC000253506772	572297505	/nfs/dbraw/zinc/29/75/05/572297505.db2.gz	XGPZAUVGPYBEHV-UZTRSHFNSA-N	0	2	682.723	2.403	50	30		KEEALN
COC(=O)[C@H](Cc1ccc(O)c([N+](=O)[O-])c1)NC(=O)CCC(=O)OCC(=O)[C@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@H]3[C@@H](O)C[C@@]21C	ZINC000253506776	572297501	/nfs/dbraw/zinc/29/75/01/572297501.db2.gz	XGPZAUVGPYBEHV-VZKKDGTKSA-N	0	2	682.723	2.403	50	30		KEEALN
CC(=O)c1c2c(c(O)c(C)c1O)[C@]1(C)C(=CC(=O)C(=C(C)Nc3cc(S(N)(=O)=O)ccc3O)C1=O)O2	ZINC000828237998	1066387232	/nfs/dbraw/zinc/38/72/32/1066387232.db2.gz	RWGIIYWJLYEDFK-GOOYREHVSA-N	0	2	514.512	2.034	50	30		KEEALN
CC(=O)c1c2c(c(O)c(C)c1O)[C@]1(C)C(=CC(=O)C(C(C)=Nc3cc(S(N)(=O)=O)ccc3O)C1=O)O2	ZINC000828237998	1066387216	/nfs/dbraw/zinc/38/72/16/1066387216.db2.gz	RWGIIYWJLYEDFK-GOOYREHVSA-N	0	2	514.512	2.034	50	30		KEEALN
COc1ccc(-c2nnn(CCO)n2)cc1N=C(C)C1C(=O)C=C2Oc3c(c(O)c(C)c(O)c3C(C)=O)[C@@]2(C)C1=O	ZINC000828778517	1066387982	/nfs/dbraw/zinc/38/79/82/1066387982.db2.gz	TVSGJAHJCOUVBM-JYJPONOESA-N	0	2	561.551	2.335	50	30		KEEALN