smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1cccc(C[NH+]2CCN(C(=O)c3ccc([N+](=O)[O-])cc3)CC2)c1 ZINC000019235022 202000929 /nfs/dbraw/zinc/00/09/29/202000929.db2.gz NHAVQFNGISNHCF-UHFFFAOYSA-N 1 1 339.395 2.861 50 5 EFBAMO COc1cc(C[N@H+](CCO)Cc2ccccc2)c([N+](=O)[O-])cc1OC ZINC000055292262 472164509 /nfs/dbraw/zinc/16/45/09/472164509.db2.gz WLHLEZGUJCCYIY-UHFFFAOYSA-N 1 1 346.383 2.607 50 5 EFBAMO COc1cc(C[N@@H+](CCO)Cc2ccccc2)c([N+](=O)[O-])cc1OC ZINC000055292262 472164514 /nfs/dbraw/zinc/16/45/14/472164514.db2.gz WLHLEZGUJCCYIY-UHFFFAOYSA-N 1 1 346.383 2.607 50 5 EFBAMO Cc1ccc([C@H](CNC(=O)c2ccc([N+](=O)[O-])o2)[NH+]2CCCC2)o1 ZINC000069373554 215392258 /nfs/dbraw/zinc/39/22/58/215392258.db2.gz RFGGOFUPKZTKGF-LBPRGKRZSA-N 1 1 333.344 2.656 50 5 EFBAMO CC1CCN(c2cc(N3CC[NH+](C)CC3)c([N+](=O)[O-])cc2F)CC1 ZINC000004819071 275941929 /nfs/dbraw/zinc/94/19/29/275941929.db2.gz ULBWQCMIBFRXCZ-UHFFFAOYSA-N 1 1 336.411 2.722 50 5 EFBAMO C[NH+]1CCN(c2ccc([N+](=O)[O-])cc2C(=O)Nc2ccccc2)CC1 ZINC000004983448 471481956 /nfs/dbraw/zinc/48/19/56/471481956.db2.gz AFSFGWPLSYGHCA-UHFFFAOYSA-N 1 1 340.383 2.599 50 5 EFBAMO O=C([C@H]1CCC[N@H+](Cc2ccc([N+](=O)[O-])cc2)C1)N1CCCCC1 ZINC000054991750 214263435 /nfs/dbraw/zinc/26/34/35/214263435.db2.gz FSNRQCJVVLNRHY-INIZCTEOSA-N 1 1 331.416 2.819 50 5 EFBAMO C[NH2+][C@H](C(=O)c1ccccc1)[C@@H](OC(C)=O)c1ccc([N+](=O)[O-])cc1 ZINC000036006104 213054989 /nfs/dbraw/zinc/05/49/89/213054989.db2.gz LAFCBZDGUBVKBO-AEFFLSMTSA-N 1 1 342.351 2.670 50 5 EFBAMO C[NH2+][C@@H](C(=O)c1ccccc1)[C@H](OC(C)=O)c1cccc([N+](=O)[O-])c1 ZINC000035930455 213051664 /nfs/dbraw/zinc/05/16/64/213051664.db2.gz AQDBIAAXMGLEGF-FUHWJXTLSA-N 1 1 342.351 2.670 50 5 EFBAMO COc1ccccc1C[NH+]1CCN(Cc2cccc([N+](=O)[O-])c2)CC1 ZINC000000169381 209462001 /nfs/dbraw/zinc/46/20/01/209462001.db2.gz WBJWTJWXMVOPHQ-UHFFFAOYSA-N 1 1 341.411 2.921 50 5 EFBAMO COc1ccc(C[NH+]2CCN(Cc3ccc([N+](=O)[O-])cc3)CC2)cc1 ZINC000000068836 209399977 /nfs/dbraw/zinc/39/99/77/209399977.db2.gz HGHDOLGYCOVGAZ-UHFFFAOYSA-N 1 1 341.411 2.921 50 5 EFBAMO COc1cc(C[N@@H+](C)CCc2ccccn2)c([N+](=O)[O-])cc1OC ZINC000019606641 212051344 /nfs/dbraw/zinc/05/13/44/212051344.db2.gz MMWFZGKXPGIQGO-UHFFFAOYSA-N 1 1 331.372 2.682 50 5 EFBAMO C[NH+]1CCN(c2ccc([N+](=O)[O-])cc2NC(=O)c2cccs2)CC1 ZINC000005049435 471484634 /nfs/dbraw/zinc/48/46/34/471484634.db2.gz IDDRPGVZDZHCTP-UHFFFAOYSA-N 1 1 346.412 2.660 50 5 EFBAMO O=C([C@H]1CCC[N@H+](Cc2ccccc2[N+](=O)[O-])C1)N1CCCCC1 ZINC000054992187 214263876 /nfs/dbraw/zinc/26/38/76/214263876.db2.gz LSGMUZJXGGSYAO-INIZCTEOSA-N 1 1 331.416 2.819 50 5 EFBAMO C[NH+]1CCN(c2cc(N3CCCCCC3)c(F)cc2[N+](=O)[O-])CC1 ZINC000004137911 471459568 /nfs/dbraw/zinc/45/95/68/471459568.db2.gz OXHLKKWMHZCRJW-UHFFFAOYSA-N 1 1 336.411 2.866 50 5 EFBAMO CCN(CC)C(=O)[C@H]1CCC[N@H+](Cc2ccc([N+](=O)[O-])s2)C1 ZINC000006661993 471557759 /nfs/dbraw/zinc/55/77/59/471557759.db2.gz DJGCGKWXQLJPRQ-LBPRGKRZSA-N 1 1 325.434 2.737 50 5 EFBAMO CCN(CC)C(=O)[C@H]1CCC[N@@H+](Cc2ccc([N+](=O)[O-])s2)C1 ZINC000006661993 471557764 /nfs/dbraw/zinc/55/77/64/471557764.db2.gz DJGCGKWXQLJPRQ-LBPRGKRZSA-N 1 1 325.434 2.737 50 5 EFBAMO C[NH2+][C@H](C(=O)c1ccccc1)[C@@H](OC(C)=O)c1cccc([N+](=O)[O-])c1 ZINC000035930448 202310579 /nfs/dbraw/zinc/31/05/79/202310579.db2.gz AQDBIAAXMGLEGF-AEFFLSMTSA-N 1 1 342.351 2.670 50 5 EFBAMO O=[N+]([O-])c1ccc(N2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)cc1 ZINC000054771843 132192553 /nfs/dbraw/zinc/19/25/53/132192553.db2.gz DNDFSKCFBSQJKN-UHFFFAOYSA-N 1 1 341.367 2.646 50 5 EFBAMO COc1cccc(N2CC[NH+](Cc3cccc([N+](=O)[O-])c3)CC2)c1 ZINC000055291953 132194423 /nfs/dbraw/zinc/19/44/23/132194423.db2.gz NQFYBFBKUGELSD-UHFFFAOYSA-N 1 1 327.384 2.926 50 5 EFBAMO COc1cccc(N2CC[NH+](Cc3ccccc3[N+](=O)[O-])CC2)c1 ZINC000055142275 132194502 /nfs/dbraw/zinc/19/45/02/132194502.db2.gz FSMUEZBBKSWSFQ-UHFFFAOYSA-N 1 1 327.384 2.926 50 5 EFBAMO O=[N+]([O-])c1ccc(C[NH+]2CCN(c3ccc([N+](=O)[O-])cc3)CC2)cc1 ZINC000055543795 132196190 /nfs/dbraw/zinc/19/61/90/132196190.db2.gz KVNONDCPTRPNHC-UHFFFAOYSA-N 1 1 342.355 2.825 50 5 EFBAMO O=C([C@@H]1CCC[N@H+](Cc2ccc([N+](=O)[O-])cc2)C1)N1CCCCC1 ZINC000054991751 472129739 /nfs/dbraw/zinc/12/97/39/472129739.db2.gz FSNRQCJVVLNRHY-MRXNPFEDSA-N 1 1 331.416 2.819 50 5 EFBAMO CC[NH+]1CCN(c2nc(C)c([N+](=O)[O-])c(NC3CCCCC3)n2)CC1 ZINC000038488501 213210220 /nfs/dbraw/zinc/21/02/20/213210220.db2.gz MVPZKXMBDKICJX-UHFFFAOYSA-N 1 1 348.451 2.580 50 5 EFBAMO C[NH2+][C@@H](C(=O)c1ccccc1)[C@@H](OC(C)=O)c1ccc([N+](=O)[O-])cc1 ZINC000036006108 213055669 /nfs/dbraw/zinc/05/56/69/213055669.db2.gz LAFCBZDGUBVKBO-WMZOPIPTSA-N 1 1 342.351 2.670 50 5 EFBAMO Cc1ccccc1C[NH+]1CCN(C(=O)c2ccc([N+](=O)[O-])cc2)CC1 ZINC000019237220 212006540 /nfs/dbraw/zinc/00/65/40/212006540.db2.gz SIPLCMPYQSANLN-UHFFFAOYSA-N 1 1 339.395 2.861 50 5 EFBAMO COc1ccccc1N1CC[NH+](Cc2ccc([N+](=O)[O-])cc2)CC1 ZINC000055543464 132195638 /nfs/dbraw/zinc/19/56/38/132195638.db2.gz QCJFPXMVFSMVEZ-UHFFFAOYSA-N 1 1 327.384 2.926 50 5 EFBAMO C[NH2+][C@H](C(=O)c1ccccc1)[C@H](OC(C)=O)c1ccc([N+](=O)[O-])cc1 ZINC000036006106 213055048 /nfs/dbraw/zinc/05/50/48/213055048.db2.gz LAFCBZDGUBVKBO-SJLPKXTDSA-N 1 1 342.351 2.670 50 5 EFBAMO O=[N+]([O-])c1cccc([N+](=O)[O-])c1N1CC[NH+](Cc2ccccc2)CC1 ZINC000055031346 275039658 /nfs/dbraw/zinc/03/96/58/275039658.db2.gz WEYWEMCIDMKDIL-UHFFFAOYSA-N 1 1 342.355 2.825 50 5 EFBAMO CCN(CC)C(=O)[C@@H]1CCC[N@H+](Cc2ccc([N+](=O)[O-])s2)C1 ZINC000006661991 471557686 /nfs/dbraw/zinc/55/76/86/471557686.db2.gz DJGCGKWXQLJPRQ-GFCCVEGCSA-N 1 1 325.434 2.737 50 5 EFBAMO CCN(CC)C(=O)[C@@H]1CCC[N@@H+](Cc2ccc([N+](=O)[O-])s2)C1 ZINC000006661991 471557694 /nfs/dbraw/zinc/55/76/94/471557694.db2.gz DJGCGKWXQLJPRQ-GFCCVEGCSA-N 1 1 325.434 2.737 50 5 EFBAMO C[NH2+][C@H](C(=O)c1ccccc1)[C@H](OC(C)=O)c1cccc([N+](=O)[O-])c1 ZINC000035930451 202310819 /nfs/dbraw/zinc/31/08/19/202310819.db2.gz AQDBIAAXMGLEGF-SJLPKXTDSA-N 1 1 342.351 2.670 50 5 EFBAMO COc1ccc(C[NH+]2CCN(c3ccc([N+](=O)[O-])cc3)CC2)cc1 ZINC000052721393 132185354 /nfs/dbraw/zinc/18/53/54/132185354.db2.gz HRLRESZPZXUMAI-UHFFFAOYSA-N 1 1 327.384 2.926 50 5 EFBAMO COc1ccccc1C[NH+]1CCN(c2ccc([N+](=O)[O-])cc2)CC1 ZINC000055543570 132195756 /nfs/dbraw/zinc/19/57/56/132195756.db2.gz BZSACAOQQXTFDY-UHFFFAOYSA-N 1 1 327.384 2.926 50 5 EFBAMO O=[N+]([O-])c1ccc(N2CC[NH+](Cc3ccccc3)CC2)c([N+](=O)[O-])c1 ZINC000019537148 275036259 /nfs/dbraw/zinc/03/62/59/275036259.db2.gz ACRJTTIIGUWXAN-UHFFFAOYSA-N 1 1 342.355 2.825 50 5 EFBAMO O=C([C@@H]1CCC[N@H+](Cc2ccccc2[N+](=O)[O-])C1)N1CCCCC1 ZINC000054992188 472129082 /nfs/dbraw/zinc/12/90/82/472129082.db2.gz LSGMUZJXGGSYAO-MRXNPFEDSA-N 1 1 331.416 2.819 50 5 EFBAMO O=Cc1cc(N2CC[NH+](Cc3ccccc3)CC2)ccc1[N+](=O)[O-] ZINC000095081398 473188153 /nfs/dbraw/zinc/18/81/53/473188153.db2.gz RTPPSEFRHPUPOD-UHFFFAOYSA-N 1 1 325.368 2.730 50 5 EFBAMO Cc1ccc([C@@H](CNC(=O)c2ccc([N+](=O)[O-])o2)[NH+]2CCCC2)o1 ZINC000069373550 215392493 /nfs/dbraw/zinc/39/24/93/215392493.db2.gz RFGGOFUPKZTKGF-GFCCVEGCSA-N 1 1 333.344 2.656 50 5 EFBAMO C[NH+]1CCN([C@@]23CCCCC2=Cc2cc([N+](=O)[O-])ccc2O3)CC1 ZINC000000080831 277111407 /nfs/dbraw/zinc/11/14/07/277111407.db2.gz QBUOZFOFFOMNGB-GOSISDBHSA-N 1 1 329.400 2.888 50 5 EFBAMO C[NH+]1CCN(c2ccc(C(=O)Nc3ccccc3)cc2[N+](=O)[O-])CC1 ZINC000004983569 471481360 /nfs/dbraw/zinc/48/13/60/471481360.db2.gz KJMRDIBDDOYEKR-UHFFFAOYSA-N 1 1 340.383 2.599 50 5 EFBAMO C[NH+]1CCN(Cn2c3ccccc3c3nc4ccccc4nc32)CC1 ZINC000071416809 472550350 /nfs/dbraw/zinc/55/03/50/472550350.db2.gz LQWOIVWOCCFHNS-UHFFFAOYSA-N 1 1 331.423 2.943 50 5 EFBAMO C[NH2+][C@@H](C(=O)c1ccccc1)[C@@H](OC(C)=O)c1cccc([N+](=O)[O-])c1 ZINC000035930453 213051952 /nfs/dbraw/zinc/05/19/52/213051952.db2.gz AQDBIAAXMGLEGF-WMZOPIPTSA-N 1 1 342.351 2.670 50 5 EFBAMO O=Cc1ccc([N+](=O)[O-])cc1N1CC[NH+](Cc2ccccc2)CC1 ZINC000095080976 218274935 /nfs/dbraw/zinc/27/49/35/218274935.db2.gz NNUOGOTVDFUJRJ-UHFFFAOYSA-N 1 1 325.368 2.730 50 5 EFBAMO COc1cccc(C[NH+]2CCN(c3ccc([N+](=O)[O-])cc3)CC2)c1 ZINC000054992641 132192961 /nfs/dbraw/zinc/19/29/61/132192961.db2.gz WCUGAMVZHSLFPF-UHFFFAOYSA-N 1 1 327.384 2.926 50 5 EFBAMO COc1cccc(C[NH+]2CCN(Cc3ccc([N+](=O)[O-])cc3)CC2)c1 ZINC000000169415 471330506 /nfs/dbraw/zinc/33/05/06/471330506.db2.gz XIJFQUIYWGHABG-UHFFFAOYSA-N 1 1 341.411 2.921 50 5 EFBAMO COc1cc(C[NH+]2CCN(c3ccc([N+](=O)[O-])cc3)CC2)ccc1O ZINC000019536095 471981680 /nfs/dbraw/zinc/98/16/80/471981680.db2.gz NGAHQDWSKCZGCB-UHFFFAOYSA-N 1 1 343.383 2.631 50 5 EFBAMO O=Cc1c([N+](=O)[O-])cccc1N1CC[NH+](Cc2ccccc2)CC1 ZINC000095080981 218275090 /nfs/dbraw/zinc/27/50/90/218275090.db2.gz SJCAUIXQMUTESP-UHFFFAOYSA-N 1 1 325.368 2.730 50 5 EFBAMO COc1cccc(C[NH+]2CCN(Cc3cccc([N+](=O)[O-])c3)CC2)c1 ZINC000000169355 471330452 /nfs/dbraw/zinc/33/04/52/471330452.db2.gz FXOZDKFILJWIOD-UHFFFAOYSA-N 1 1 341.411 2.921 50 5 EFBAMO C[NH+]1CCN(C(=O)c2ccc(Oc3ccc([N+](=O)[O-])cc3)cc2)CC1 ZINC000002881350 715644602 /nfs/dbraw/zinc/64/46/02/715644602.db2.gz CVTOTQYMVLHNAJ-UHFFFAOYSA-N 1 1 341.367 2.775 50 5 EFBAMO O=[N+]([O-])c1cc(C(F)(F)F)ccc1NCCC[NH+]1CCOCC1 ZINC000019593434 212050577 /nfs/dbraw/zinc/05/05/77/212050577.db2.gz IJESDSHRKACZEW-UHFFFAOYSA-N 1 1 333.310 2.748 50 5 EFBAMO COc1cccc(N2CC[NH+](Cc3ccc([N+](=O)[O-])cc3)CC2)c1 ZINC000055291948 132194209 /nfs/dbraw/zinc/19/42/09/132194209.db2.gz KYRVPIIORIDAGZ-UHFFFAOYSA-N 1 1 327.384 2.926 50 5 EFBAMO C[NH+]1CCN(c2ccc([N+](=O)[O-])cc2C(=O)Oc2ccccc2)CC1 ZINC000004845993 135667093 /nfs/dbraw/zinc/66/70/93/135667093.db2.gz YGWONPFQIKYRLQ-UHFFFAOYSA-N 1 1 341.367 2.566 50 5 EFBAMO COc1cccc(C[NH+]2CCN(Cc3ccccc3[N+](=O)[O-])CC2)c1 ZINC000000446592 471361476 /nfs/dbraw/zinc/36/14/76/471361476.db2.gz HFQDXJGPOIAGJV-UHFFFAOYSA-N 1 1 341.411 2.921 50 5 EFBAMO O=[N+]([O-])c1c(N2CC[NH+](Cc3ccccc3)CC2)nc2sccn21 ZINC000052530549 473121258 /nfs/dbraw/zinc/12/12/58/473121258.db2.gz OGBPFGHCSNCKBE-UHFFFAOYSA-N 1 1 343.412 2.626 50 5 EFBAMO O=Cc1ccc(N2CC[NH+](Cc3ccccc3)CC2)cc1[N+](=O)[O-] ZINC000095081274 473187903 /nfs/dbraw/zinc/18/79/03/473187903.db2.gz QJWFFIMQZHDVQX-UHFFFAOYSA-N 1 1 325.368 2.730 50 5 EFBAMO C[N@H+]1C[C@H](NC(=O)c2c3ccccc3cc3ccccc32)C[C@H]1CO ZINC000223958854 474194158 /nfs/dbraw/zinc/19/41/58/474194158.db2.gz JJJOKYCCTXQELL-SJORKVTESA-N 1 1 334.419 2.788 50 5 EFBAMO COc1cc(C[NH2+]Cc2ccc3c(c2)OCO3)c([N+](=O)[O-])cc1OC ZINC000019720658 212057910 /nfs/dbraw/zinc/05/79/10/212057910.db2.gz HFFIKFDYYWGLOP-UHFFFAOYSA-N 1 1 346.339 2.631 50 5 EFBAMO CCn1nc(C)c(C[NH+]2CCN(c3ccc([N+](=O)[O-])cc3)CC2)c1C ZINC000036613089 132391739 /nfs/dbraw/zinc/39/17/39/132391739.db2.gz PJAMYJHIZJUNNG-UHFFFAOYSA-N 1 1 343.431 2.750 50 5 EFBAMO C[NH+]1CCN([C@]23CCCCC2=Cc2cc([N+](=O)[O-])ccc2O3)CC1 ZINC000000080826 277112008 /nfs/dbraw/zinc/11/20/08/277112008.db2.gz QBUOZFOFFOMNGB-SFHVURJKSA-N 1 1 329.400 2.888 50 5 EFBAMO COc1ccc(C[NH+]2CCN(Cc3cccc([N+](=O)[O-])c3)CC2)cc1 ZINC000002734033 471418926 /nfs/dbraw/zinc/41/89/26/471418926.db2.gz SLHOMGHARGUKCH-UHFFFAOYSA-N 1 1 341.411 2.921 50 5 EFBAMO COc1ccccc1C[NH+]1CCN(Cc2ccc([N+](=O)[O-])cc2)CC1 ZINC000003900593 210087955 /nfs/dbraw/zinc/08/79/55/210087955.db2.gz SGILPRMMUWFYID-UHFFFAOYSA-N 1 1 341.411 2.921 50 5 EFBAMO C[NH2+][C@@H](C(=O)c1ccccc1)[C@H](OC(C)=O)c1ccc([N+](=O)[O-])cc1 ZINC000036006110 213055226 /nfs/dbraw/zinc/05/52/26/213055226.db2.gz LAFCBZDGUBVKBO-FUHWJXTLSA-N 1 1 342.351 2.670 50 5 EFBAMO O=[N+]([O-])c1ccc(NCCC[NH+]2CCOCC2)c(C(F)(F)F)c1 ZINC000019798797 212070273 /nfs/dbraw/zinc/07/02/73/212070273.db2.gz RPMPWWZKOMVOIX-UHFFFAOYSA-N 1 1 333.310 2.748 50 5 EFBAMO COc1ccc(C[NH2+]Cc2cc3c(cc2[N+](=O)[O-])OCO3)c(OC)c1 ZINC000004891840 210312834 /nfs/dbraw/zinc/31/28/34/210312834.db2.gz KQGRLSGTOCLTCT-UHFFFAOYSA-N 1 1 346.339 2.631 50 5 EFBAMO O=Cc1cc([N+](=O)[O-])ccc1N1CC[NH+](Cc2ccccc2)CC1 ZINC000057218368 132198916 /nfs/dbraw/zinc/19/89/16/132198916.db2.gz IMUFGOMTJKOWJQ-UHFFFAOYSA-N 1 1 325.368 2.730 50 5 EFBAMO C[NH+]1CCN(c2cc(N3CCCCCC3)c([N+](=O)[O-])cc2F)CC1 ZINC000004819053 471475231 /nfs/dbraw/zinc/47/52/31/471475231.db2.gz KUVLZXMKQZHYMP-UHFFFAOYSA-N 1 1 336.411 2.866 50 5 EFBAMO C[C@@H]1C[N@@H+](C2CCN(Cc3ccccc3[N+](=O)[O-])CC2)C[C@H](C)O1 ZINC000013748605 471842496 /nfs/dbraw/zinc/84/24/96/471842496.db2.gz SKVYGLPGRYWITQ-GASCZTMLSA-N 1 1 333.432 2.668 50 5 EFBAMO