smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
COC(=O)[C@H](Oc1ccc(OCC(=O)OCC(=O)[O-])cc1)C(=O)[O-]	ZINC000247841720	379066747	/nfs/dbraw/zinc/06/67/47/379066747.db2.gz	OGUFOFHQCSZKPN-GFCCVEGCSA-N	-2	0	342.256	-0.302	40	0		EBABRL
CNC(=O)c1cc(S(=O)(=O)[N-]c2cnn(C)c2C(=O)[O-])cn1C	ZINC000536989845	381849573	/nfs/dbraw/zinc/84/95/73/381849573.db2.gz	AAXNZPAZYFBYAB-UHFFFAOYSA-N	-2	0	341.349	-0.383	40	0		EBABRL
Cc1c(C[C@H](NC(=O)c2c(C(=O)[O-])cnn2C)C(=O)[O-])cnn1C	ZINC000020615821	212156236	/nfs/dbraw/zinc/15/62/36/212156236.db2.gz	XLOQLKOQUUIBGU-JTQLQIEISA-N	-2	0	335.320	-0.414	40	0		EBABRL
Cc1c(C[C@@H](NC(=O)c2c(C(=O)[O-])cnn2C)C(=O)[O-])cnn1C	ZINC000020615820	212155768	/nfs/dbraw/zinc/15/57/68/212155768.db2.gz	XLOQLKOQUUIBGU-SNVBAGLBSA-N	-2	0	335.320	-0.414	40	0		EBABRL
Cc1ccc(S(=O)(=O)[N-]C(=O)N[C@@H](CC(=O)[O-])C(=O)[O-])cc1	ZINC000001655040	375876250	/nfs/dbraw/zinc/87/62/50/375876250.db2.gz	XCCCHWVAGMKVEQ-VIFPVBQESA-N	-3	0	330.318	-0.089	40	0		EBABRL
O=C([N-][C@H]1CS(=O)(=O)C[C@H]1[N-]C(=O)C(F)(F)F)C(F)(F)F	ZINC000039287169	378544136	/nfs/dbraw/zinc/54/41/36/378544136.db2.gz	JKIWLPZWDNXTNI-ZXZARUISSA-N	-2	0	342.217	-0.491	40	0		EBABRL
O=C([O-])[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](O)[C@H](O)C(=O)[O-]	ZINC000004159858	210135633	/nfs/dbraw/zinc/13/56/33/210135633.db2.gz	CQFDXXDHYPAYHC-WOPDTQHZSA-N	-2	0	336.300	-0.914	40	0		EBABRL
O=C([O-])CCC(=O)O[C@@H]([C@@H](OC(=O)CCC(=O)[O-])[C@@H]1CO1)[C@@H]1CO1	ZINC000005157221	201641171	/nfs/dbraw/zinc/64/11/71/201641171.db2.gz	XIAXRHKFOAGSES-WKYFLPQNSA-N	-2	0	346.288	-0.663	40	0		EBABRL
O=C([N-][C@H]1CS(=O)(=O)C[C@@H]1[N-]C(=O)C(F)(F)F)C(F)(F)F	ZINC000039287171	303989366	/nfs/dbraw/zinc/98/93/66/303989366.db2.gz	JKIWLPZWDNXTNI-IMJSIDKUSA-N	-2	0	342.217	-0.491	40	0		EBABRL
CCc1nnc(SC(=Cc2c([O-])[nH]c(=O)[nH]c2=O)C(=O)[O-])o1	ZINC000408630518	375897241	/nfs/dbraw/zinc/89/72/41/375897241.db2.gz	AWZHZDYKTRFPKC-HWKANZROSA-N	-3	0	326.290	-0.325	40	0		EBABRL
O=C([O-])CN1C(=O)S[C@H]([C@H]2SC(=O)N(CC(=O)[O-])C2=O)C1=O	ZINC000015057133	375985338	/nfs/dbraw/zinc/98/53/38/375985338.db2.gz	JHOYHTJKQVMZMF-PHDIDXHHSA-N	-2	0	348.314	-0.716	40	0		EBABRL
CC(=O)Nc1ccc(S(=O)(=O)N[C@H](CC(=O)[O-])C(=O)[O-])cc1	ZINC000095116936	218281630	/nfs/dbraw/zinc/28/16/30/218281630.db2.gz	QBBYLACUVMZSGH-SNVBAGLBSA-N	-2	0	330.318	-0.149	40	0		EBABRL
O=C([O-])CCC(=O)n1c([O-])cc(=O)n(C(=O)CCC(=O)[O-])c1=S	ZINC000003098798	379684739	/nfs/dbraw/zinc/68/47/39/379684739.db2.gz	FCVWDHJMGUIHHX-UHFFFAOYSA-N	-3	0	344.301	-0.885	40	0		EBABRL
NC(=O)c1cccc([C@H]2O[C@@H](COP(=O)([O-])[O-])[C@@H](O)[C@@H]2O)c1	ZINC000005811925	375906904	/nfs/dbraw/zinc/90/69/04/375906904.db2.gz	QTPHDABYULBTRC-ZRUFSTJUSA-N	-2	0	333.233	-0.944	40	0		EBABRL
Nc1ncnc2c1ncn2[C@H]1C[C@@H](O)[C@@H](COP(=O)([O-])[O-])O1	ZINC000012958401	375969444	/nfs/dbraw/zinc/96/94/44/375969444.db2.gz	KHWCHTKSEGGWEX-FSDSQADBSA-N	-2	0	331.225	-0.834	40	0		EBABRL
O=C([O-])CN1C(=O)S[C@@H]([C@H]2SC(=O)N(CC(=O)[O-])C2=O)C1=O	ZINC000015057129	375985067	/nfs/dbraw/zinc/98/50/67/375985067.db2.gz	JHOYHTJKQVMZMF-OLQVQODUSA-N	-2	0	348.314	-0.716	40	0		EBABRL
O=C([O-])[C@H](O)[C@H](O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)[O-]	ZINC000027562832	212565245	/nfs/dbraw/zinc/56/52/45/212565245.db2.gz	CQFDXXDHYPAYHC-SDDRHHMPSA-N	-2	0	336.300	-0.914	40	0		EBABRL
O=C([O-])CCC(=O)O[C@@H]([C@H](OC(=O)CCC(=O)[O-])[C@@H]1CO1)[C@@H]1CO1	ZINC000005157224	375904552	/nfs/dbraw/zinc/90/45/52/375904552.db2.gz	XIAXRHKFOAGSES-JIQLLMHVSA-N	-2	0	346.288	-0.663	40	0		EBABRL
O=c1[nH]c(=S)ccn1[C@@H]1O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]1O	ZINC000013518042	376114257	/nfs/dbraw/zinc/11/42/57/376114257.db2.gz	CKTAUHRBDDXUDJ-XVFCMESISA-N	-2	0	340.250	-0.953	40	0	in-vitro	EBABRL
O=C([N-][C@@H]1CS(=O)(=O)C[C@H]1[N-]C(=O)C(F)(F)F)C(F)(F)F	ZINC000039287170	378543951	/nfs/dbraw/zinc/54/39/51/378543951.db2.gz	JKIWLPZWDNXTNI-QWWZWVQMSA-N	-2	0	342.217	-0.491	40	0		EBABRL
Nc1cccc2c1NCN2[C@H]1O[C@@H](COP(=O)([O-])[O-])[C@H](O)[C@@H]1O	ZINC000584578744	381188518	/nfs/dbraw/zinc/18/85/18/381188518.db2.gz	VJVVURBCGBJYEF-VGDYDELISA-N	-2	0	347.264	-0.986	40	0		EBABRL
O=C([O-])CN(CC(=O)[O-])c1ccc(N(CC(=O)[O-])CC(=O)[O-])cc1	ZINC000054960067	214260885	/nfs/dbraw/zinc/26/08/85/214260885.db2.gz	IDQJPXPEIIEMQI-UHFFFAOYSA-N	-4	0	340.288	-0.362	40	0		EBABRL
COC(=O)[C@@H](Oc1ccc(OCC(=O)OCC(=O)[O-])cc1)C(=O)[O-]	ZINC000247841723	379067095	/nfs/dbraw/zinc/06/70/95/379067095.db2.gz	OGUFOFHQCSZKPN-LBPRGKRZSA-N	-2	0	342.256	-0.302	40	0		EBABRL
CCCc1nc(SC(=Cc2c([O-])[nH]c(=O)[nH]c2=O)C(=O)[O-])n[nH]1	ZINC000408631426	375897712	/nfs/dbraw/zinc/89/77/12/375897712.db2.gz	ISRKVMBHRWNKKB-GQCTYLIASA-N	-2	0	339.333	-0.200	40	0		EBABRL
CC(=O)Nc1ccc(S(=O)(=O)N[C@@H](CC(=O)[O-])C(=O)[O-])cc1	ZINC000095116935	218281938	/nfs/dbraw/zinc/28/19/38/218281938.db2.gz	QBBYLACUVMZSGH-JTQLQIEISA-N	-2	0	330.318	-0.149	40	0		EBABRL
O=C([O-])[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](O)[C@H](O)C(=O)[O-]	ZINC000004159856	210135602	/nfs/dbraw/zinc/13/56/02/210135602.db2.gz	CQFDXXDHYPAYHC-UTUOFQBUSA-N	-2	0	336.300	-0.914	40	0		EBABRL
NC(=O)c1cccc([C@@H]2O[C@@H](COP(=O)([O-])[O-])[C@@H](O)[C@@H]2O)c1	ZINC000005811926	375905585	/nfs/dbraw/zinc/90/55/85/375905585.db2.gz	QTPHDABYULBTRC-VLEAKVRGSA-N	-2	0	333.233	-0.944	40	0		EBABRL
O=C([O-])CCC(=O)O[C@@H]([C@@H](OC(=O)CCC(=O)[O-])[C@H]1CO1)[C@@H]1CO1	ZINC000005134891	210396615	/nfs/dbraw/zinc/39/66/15/210396615.db2.gz	XIAXRHKFOAGSES-ZPAAZFHLSA-N	-2	0	346.288	-0.663	40	0		EBABRL
O=C([O-])/C=C/c1ccc(O[C@@H]2O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]2O)cc1	ZINC000077286073	380919581	/nfs/dbraw/zinc/91/95/81/380919581.db2.gz	SOKJXEKPKWKYKR-KPGYTNHDSA-N	-2	0	340.284	-0.945	40	0	in-vitro	EBABRL
CCc1nc(SC(=Cc2c([O-])[nH]c(=O)[nH]c2=O)C(=O)[O-])n[nH]1	ZINC000408631360	375898227	/nfs/dbraw/zinc/89/82/27/375898227.db2.gz	HYBRNOYQEMZSQU-HWKANZROSA-N	-2	0	325.306	-0.590	40	0		EBABRL
O=C([O-])CCC(=O)O[C@@H]([C@H](OC(=O)CCC(=O)[O-])[C@@H]1CO1)[C@H]1CO1	ZINC000005134895	210396121	/nfs/dbraw/zinc/39/61/21/210396121.db2.gz	XIAXRHKFOAGSES-QYOFDKIESA-N	-2	0	346.288	-0.663	40	0		EBABRL
O=C([O-])C12CC3(C(=O)[O-])CC(C(=O)[O-])(CC(C(=O)[O-])(C1)C3=O)C2=O	ZINC000001707401	304035427	/nfs/dbraw/zinc/03/54/27/304035427.db2.gz	CWNMLUDMKYTMQU-UHFFFAOYSA-N	-4	0	340.240	-0.990	40	0	in-vitro	EBABRL
Cn1c2ncn(CCCCOP(=O)([O-])[O-])c2c(=O)n(C)c1=O	ZINC000001672323	375876839	/nfs/dbraw/zinc/87/68/39/375876839.db2.gz	BIIRMQIYOMATHQ-UHFFFAOYSA-N	-2	0	332.253	-0.677	40	0		EBABRL
NC1([NH3+])CCCC(CC(=O)[O-])(CC(=O)[O-])C1(CC(=O)[O-])CC(=O)[O-]	ZINC000035930483	375925003	/nfs/dbraw/zinc/92/50/03/375925003.db2.gz	RNMCCPMYXUKHAZ-UHFFFAOYSA-N	-3	0	346.336	-0.344	40	0		EBABRL
Cc1ccc(S(=O)(=O)N[C@@H](CN(CC(=O)[O-])N=O)C(=O)[O-])cc1	ZINC000004900131	210316321	/nfs/dbraw/zinc/31/63/21/210316321.db2.gz	DHAOTKGQYKDGJD-JTQLQIEISA-N	-2	0	345.333	-0.205	40	0		EBABRL
Nc1cc(S(=O)(=O)CCOS(=O)(=O)[O-])ccc1C(=O)[O-]	ZINC000090398593	376436569	/nfs/dbraw/zinc/43/65/69/376436569.db2.gz	QTRADYGBHHFTDZ-UHFFFAOYSA-N	-2	0	325.320	-0.440	40	0		EBABRL
Nc1ncnc2c1ncn2[C@H]1C[C@H](OP(=O)([O-])[O-])[C@@H](CO)O1	ZINC000013522515	381241873	/nfs/dbraw/zinc/24/18/73/381241873.db2.gz	UEUPTUCWIHOIMK-RRKCRQDMSA-N	-2	0	331.225	-0.834	40	0	in-vitro	EBABRL
NC(=O)c1cccc([C@@H]2O[C@@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c1	ZINC000005811924	303347699	/nfs/dbraw/zinc/34/76/99/303347699.db2.gz	QTPHDABYULBTRC-ZDCRXTMVSA-N	-2	0	333.233	-0.944	40	0		EBABRL
Nc1nc2c(ncn2[C@H]2C=C[C@@H](COP(=O)([O-])[O-])C2)c(=O)[nH]1	ZINC000006585286	375911188	/nfs/dbraw/zinc/91/11/88/375911188.db2.gz	OJDRNVIJFVCXOM-RQJHMYQMSA-N	-2	0	327.237	-0.072	40	0	in-vitro	EBABRL
NC(=O)c1cccc([C@H]2O[C@@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c1	ZINC000005811921	375906088	/nfs/dbraw/zinc/90/60/88/375906088.db2.gz	QTPHDABYULBTRC-LNFKQOIKSA-N	-2	0	333.233	-0.944	40	0		EBABRL
O=C([O-])[C@H](O)[C@@H](O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)[O-]	ZINC000027562828	382107662	/nfs/dbraw/zinc/10/76/62/382107662.db2.gz	CQFDXXDHYPAYHC-QJPTWQEYSA-N	-2	0	336.300	-0.914	40	0		EBABRL
O=C([O-])CN1C(=O)S[C@@H]([C@@H]2SC(=O)N(CC(=O)[O-])C2=O)C1=O	ZINC000015057122	211793888	/nfs/dbraw/zinc/79/38/88/211793888.db2.gz	JHOYHTJKQVMZMF-WDSKDSINSA-N	-2	0	348.314	-0.716	40	0		EBABRL
O=C([O-])[C@@H](O)[C@H](O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)[O-]	ZINC000004159857	210134821	/nfs/dbraw/zinc/13/48/21/210134821.db2.gz	CQFDXXDHYPAYHC-SRVKXCTJSA-N	-2	0	336.300	-0.914	40	0		EBABRL
Nc1ncnc2c1ncn2[C@H]1C[C@@H](O)[C@H](COP(=O)([O-])[O-])O1	ZINC000003869815	210082136	/nfs/dbraw/zinc/08/21/36/210082136.db2.gz	KHWCHTKSEGGWEX-DSYKOEDSSA-N	-2	0	331.225	-0.834	40	0		EBABRL
O=c1[n-][nH]c(=O)c2c1C(c1ccncc1)c1c(=O)[n-][nH]c(=O)c1N2	ZINC000008672821	375923121	/nfs/dbraw/zinc/92/31/21/375923121.db2.gz	GKWXMNWBOIFQTJ-UHFFFAOYSA-N	-2	0	326.272	-0.103	40	0		EBABRL
O=C([O-])CCCNC(=O)c1nc[nH]c1C(=O)NCCCC(=O)[O-]	ZINC000095116622	649973731	/nfs/dbraw/zinc/97/37/31/649973731.db2.gz	JVNGKOMKVZFUEW-UHFFFAOYSA-N	-2	0	326.309	-0.401	40	0		EBABRL
O=S(=O)([O-])CCN1CCCC[N@H+](CCS(=O)(=O)[O-])CC1	ZINC000071404929	376165163	/nfs/dbraw/zinc/16/51/63/376165163.db2.gz	YTIXDACMIZNTBI-UHFFFAOYSA-N	-2	0	330.428	-0.840	40	0		EBABRL
O=C([O-])[C@@H](O)[C@@H](O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)[O-]	ZINC000004159855	210135199	/nfs/dbraw/zinc/13/51/99/210135199.db2.gz	CQFDXXDHYPAYHC-TUAOUCFPSA-N	-2	0	336.300	-0.914	40	0		EBABRL
Cc1ccc(S(=O)(=O)N[C@H](CN(CC(=O)[O-])N=O)C(=O)[O-])cc1	ZINC000017354789	375999965	/nfs/dbraw/zinc/99/99/65/375999965.db2.gz	DHAOTKGQYKDGJD-SNVBAGLBSA-N	-2	0	345.333	-0.205	40	0		EBABRL
CON(CCCCCCNC(=O)COCC(=O)[O-])C(=O)CC(=O)[O-]	ZINC000147182345	381198954	/nfs/dbraw/zinc/19/89/54/381198954.db2.gz	VIBSKVYXECGCJE-UHFFFAOYSA-N	-2	0	348.352	-0.371	40	0		EBABRL