smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC(=O)N[C@H]1CCCC[C@]12C[N@H+](Cc1ccc(C#N)cc1Br)CCO2 ZINC000306129728 569386127 /nfs/dbraw/zinc/38/61/27/569386127.db2.gz ILDPWBIOEINSFG-OALUTQOASA-N 1 2 406.324 2.970 40 30 HFEBLO CC(=O)N[C@H]1CCCC[C@]12C[N@@H+](Cc1ccc(C#N)cc1Br)CCO2 ZINC000306129728 569386128 /nfs/dbraw/zinc/38/61/28/569386128.db2.gz ILDPWBIOEINSFG-OALUTQOASA-N 1 2 406.324 2.970 40 30 HFEBLO C[NH+](C)c1ccc(N2/C(=N\C(=O)c3ccccc3)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1 ZINC000101299855 522218564 /nfs/dbraw/zinc/21/85/64/522218564.db2.gz DRZIYKYPTXVRQW-XJUSPUEMSA-N 1 2 415.540 2.668 40 30 HFEBLO COc1cccc(NC(=S)N=C(NCCc2c[nH]c[nH+]2)Nc2nc(C)cc(C)n2)c1 ZINC000018097751 558831142 /nfs/dbraw/zinc/83/11/42/558831142.db2.gz RPDPHIAZSMDLOM-UHFFFAOYSA-N 1 2 424.534 2.822 40 30 HFEBLO COc1cccc(NC(=S)N=C(NCCc2c[nH+]c[nH]2)Nc2nc(C)cc(C)n2)c1 ZINC000018097751 558831144 /nfs/dbraw/zinc/83/11/44/558831144.db2.gz RPDPHIAZSMDLOM-UHFFFAOYSA-N 1 2 424.534 2.822 40 30 HFEBLO COC(=O)[C@@H]1Cc2[nH+]cn(Cc3ccc(OC)cc3)c2CN1Cc1cccc(C#N)c1 ZINC000015707063 291221145 /nfs/dbraw/zinc/22/11/45/291221145.db2.gz GHZCPHOEDGYXLW-QFIPXVFZSA-N 1 2 416.481 2.912 40 30 biogenic,in-vitro HFEBLO Cc1n[nH]c(C)c1C(=O)C1=C(O)C(=O)N(CCCn2cc[nH+]c2)[C@@H]1c1cccs1 ZINC000095116736 568596087 /nfs/dbraw/zinc/59/60/87/568596087.db2.gz RIBZLCQIFYZKMZ-QGZVFWFLSA-N 1 2 411.487 2.953 40 30 HFEBLO C=CC[NH+]1CCN([C@@H](c2nnnn2Cc2ccc(F)cc2)c2ccccc2OC)CC1 ZINC000020141281 560881586 /nfs/dbraw/zinc/88/15/86/560881586.db2.gz WFSVWBSCQAXEOT-JOCHJYFZSA-N 1 2 422.508 2.762 40 30 HFEBLO C[NH+](C)CCNc1nc(C(F)(F)F)cc(=NNc2c(F)c(F)cc(F)c2F)[nH]1 ZINC000328966515 571304673 /nfs/dbraw/zinc/30/46/73/571304673.db2.gz CMFCFNQIOVGRBJ-UHFFFAOYSA-N 1 2 412.313 3.464 40 30 HFEBLO CSc1ncc(C[N@@H+]2CCC[C@@H]2c2cnc(Nc3ccc(C#N)nc3)cn2)cn1 ZINC000585294101 571310304 /nfs/dbraw/zinc/31/03/04/571310304.db2.gz OAXJBRMWRKEHBC-GOSISDBHSA-N 1 2 404.503 3.336 40 30 HFEBLO CSc1ncc(C[N@H+]2CCC[C@@H]2c2cnc(Nc3ccc(C#N)nc3)cn2)cn1 ZINC000585294101 571310305 /nfs/dbraw/zinc/31/03/05/571310305.db2.gz OAXJBRMWRKEHBC-GOSISDBHSA-N 1 2 404.503 3.336 40 30 HFEBLO C#CCOc1ccc([C@H]2C([N+](=O)[O-])[C@]3([NH2+][C@H]2C)c2ccccc2NC3=O)cc1OCC ZINC000408563266 557462957 /nfs/dbraw/zinc/46/29/57/557462957.db2.gz AELALOBJGVOMMN-KHODDQBWSA-N 1 2 421.453 2.666 40 30 HFEBLO C#CCOc1ccc([C@H]2[C@@H]([N+](=O)[O-])[C@]3([NH2+][C@H]2C)c2ccccc2NC3=O)cc1OCC ZINC000408563266 557462961 /nfs/dbraw/zinc/46/29/61/557462961.db2.gz AELALOBJGVOMMN-KHODDQBWSA-N 1 2 421.453 2.666 40 30 HFEBLO Cc1c(/[NH+]=C/c2ccc(N3CCOCC3)c([N+](=O)[O-])c2)c(=O)n(-c2ccccc2)n1C ZINC000100503061 560850325 /nfs/dbraw/zinc/85/03/25/560850325.db2.gz RMFKHNFCLLMFGL-HZHRSRAPSA-N 1 2 421.457 2.980 40 30 HFEBLO CC(=O)N[C@@H]1CCCC[C@]12C[N@H+](Cc1ccc(C#N)cc1Br)CCO2 ZINC000306129727 569386145 /nfs/dbraw/zinc/38/61/45/569386145.db2.gz ILDPWBIOEINSFG-MOPGFXCFSA-N 1 2 406.324 2.970 40 30 HFEBLO CC(=O)N[C@@H]1CCCC[C@]12C[N@@H+](Cc1ccc(C#N)cc1Br)CCO2 ZINC000306129727 569386146 /nfs/dbraw/zinc/38/61/46/569386146.db2.gz ILDPWBIOEINSFG-MOPGFXCFSA-N 1 2 406.324 2.970 40 30 HFEBLO CCOC(O)=C([N+]#N)C(=O)Nc1cnn(-c2ccccc2)c(=O)c1Br ZINC000136492710 559290200 /nfs/dbraw/zinc/29/02/00/559290200.db2.gz REOFTCUYZDAMHN-UHFFFAOYSA-O 1 2 407.204 2.550 40 30 HFEBLO C=CC[NH+]1CCN([C@H](c2nnnn2CCC(C)C)c2cccc(OC)c2OC)CC1 ZINC000019447010 560873114 /nfs/dbraw/zinc/87/31/14/560873114.db2.gz FIUMSJMULYEKPT-FQEVSTJZSA-N 1 2 414.554 2.629 40 30 HFEBLO Cc1sc(NC(=O)CN2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)c(C#N)c1C ZINC000019824018 569430603 /nfs/dbraw/zinc/43/06/03/569430603.db2.gz ZROJELBWCIIYTF-UHFFFAOYSA-N 1 2 412.515 2.722 40 30 HFEBLO COc1ccc(C=CC(=O)N=C(NCCc2c[nH]c[nH+]2)Nc2nc(C)cc(C)n2)cc1 ZINC000014729861 558665011 /nfs/dbraw/zinc/66/50/11/558665011.db2.gz APLPNYOBHMZYLU-RMKNXTFCSA-N 1 2 419.489 2.665 40 30 HFEBLO COc1ccc(C=CC(=O)N=C(NCCc2c[nH+]c[nH]2)Nc2nc(C)cc(C)n2)cc1 ZINC000014729861 558665014 /nfs/dbraw/zinc/66/50/14/558665014.db2.gz APLPNYOBHMZYLU-RMKNXTFCSA-N 1 2 419.489 2.665 40 30 HFEBLO C=CCNC(=O)N1CCC(O)(c2csc(C[N@@H+]3CCc4ccccc4C3)n2)CC1 ZINC000225474199 560043250 /nfs/dbraw/zinc/04/32/50/560043250.db2.gz NXXGFVXPLYWMBL-UHFFFAOYSA-N 1 2 412.559 2.880 40 30 biogenic,in-vitro HFEBLO C=CCNC(=O)N1CCC(O)(c2csc(C[N@H+]3CCc4ccccc4C3)n2)CC1 ZINC000225474199 560043251 /nfs/dbraw/zinc/04/32/51/560043251.db2.gz NXXGFVXPLYWMBL-UHFFFAOYSA-N 1 2 412.559 2.880 40 30 biogenic,in-vitro HFEBLO C=CC[NH+]1CCN([C@@H](c2nnnn2Cc2ccccc2)c2ccccc2OC)CC1 ZINC000019569131 560874298 /nfs/dbraw/zinc/87/42/98/560874298.db2.gz CMVJEIUGBJMYPD-JOCHJYFZSA-N 1 2 404.518 2.623 40 30 HFEBLO C#CCOc1ccc(C[N@@H+]2CCc3c(nc(N4CCC(C)CC4)[nH]c3=O)C2)cc1OC ZINC000072347436 568920088 /nfs/dbraw/zinc/92/00/88/568920088.db2.gz VZLAFVOJCOLHBW-UHFFFAOYSA-N 1 2 422.529 2.997 40 30 HFEBLO C#CCOc1ccc(C[N@H+]2CCc3c(nc(N4CCC(C)CC4)[nH]c3=O)C2)cc1OC ZINC000072347436 568920089 /nfs/dbraw/zinc/92/00/89/568920089.db2.gz VZLAFVOJCOLHBW-UHFFFAOYSA-N 1 2 422.529 2.997 40 30 HFEBLO C[N@@H+]1CCc2c(C#N)c(NC(=O)CSc3n[nH]c(-c4ccccn4)n3)sc2C1 ZINC000408580583 569385946 /nfs/dbraw/zinc/38/59/46/569385946.db2.gz CQTODVPLAXHFLP-UHFFFAOYSA-N 1 2 411.516 2.519 40 30 HFEBLO C[N@H+]1CCc2c(C#N)c(NC(=O)CSc3n[nH]c(-c4ccccn4)n3)sc2C1 ZINC000408580583 569385947 /nfs/dbraw/zinc/38/59/47/569385947.db2.gz CQTODVPLAXHFLP-UHFFFAOYSA-N 1 2 411.516 2.519 40 30 HFEBLO C[N@@H+]1CCc2c(C#N)c(NC(=O)CSc3nc(-c4ccccn4)n[nH]3)sc2C1 ZINC000408580583 569385948 /nfs/dbraw/zinc/38/59/48/569385948.db2.gz CQTODVPLAXHFLP-UHFFFAOYSA-N 1 2 411.516 2.519 40 30 HFEBLO C[N@H+]1CCc2c(C#N)c(NC(=O)CSc3nc(-c4ccccn4)n[nH]3)sc2C1 ZINC000408580583 569385949 /nfs/dbraw/zinc/38/59/49/569385949.db2.gz CQTODVPLAXHFLP-UHFFFAOYSA-N 1 2 411.516 2.519 40 30 HFEBLO Cc1cc(C)nc(NC(=NC(=S)Nc2ccc(F)cc2)NCCc2c[nH]c[nH+]2)n1 ZINC000014156529 558625729 /nfs/dbraw/zinc/62/57/29/558625729.db2.gz RSCJWISOKBNSBY-UHFFFAOYSA-N 1 2 412.498 2.953 40 30 HFEBLO C=CC[NH+]1CCN(C(=O)CN2N=C(C(C)(C)C)Cn3c(cc4ccccc43)C2=O)CC1 ZINC000019082251 569017575 /nfs/dbraw/zinc/01/75/75/569017575.db2.gz CIIUURAYJAXQQV-UHFFFAOYSA-N 1 2 421.545 2.829 40 30 HFEBLO C[NH+](C)c1ccc(N2/C(=N\C(=O)c3ccccc3)S[C@H]3CS(=O)(=O)C[C@H]32)cc1 ZINC000101299852 559144490 /nfs/dbraw/zinc/14/44/90/559144490.db2.gz DRZIYKYPTXVRQW-ZYGCFWSJSA-N 1 2 415.540 2.668 40 30 HFEBLO CC[NH+](CC)c1ccc(N2/C(=N\C(=O)C(C)C)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1 ZINC000101301498 559144712 /nfs/dbraw/zinc/14/47/12/559144712.db2.gz XYELVXZVUQPNJA-UOOAFGRTSA-N 1 2 409.577 2.790 40 30 HFEBLO CCSc1n[n+]2c(c(=O)[nH]1)-c1ccccc1N[C@@]21C(=O)Nc2ccc(Cl)cc21 ZINC000261364768 569413782 /nfs/dbraw/zinc/41/37/82/569413782.db2.gz NNUVWFJAHCBCJV-LJQANCHMSA-O 1 2 412.882 2.981 40 30 HFEBLO CCOC(=O)c1n[nH]cc1C[N@@H+]1CCC[C@H]1c1ccnc(Nc2ccc(C#N)nc2)n1 ZINC000585293034 559125490 /nfs/dbraw/zinc/12/54/90/559125490.db2.gz CJRHXKCHHKPVIR-SFHVURJKSA-N 1 2 418.461 2.724 40 30 HFEBLO CCOC(=O)c1n[nH]cc1C[N@H+]1CCC[C@H]1c1ccnc(Nc2ccc(C#N)nc2)n1 ZINC000585293034 559125491 /nfs/dbraw/zinc/12/54/91/559125491.db2.gz CJRHXKCHHKPVIR-SFHVURJKSA-N 1 2 418.461 2.724 40 30 HFEBLO COc1ccc(-c2noc([C@@H]3C[C@H](NC(=O)c4ccc(C#N)cc4)C[N@@H+]3C)n2)cc1 ZINC000012529912 291224723 /nfs/dbraw/zinc/22/47/23/291224723.db2.gz LDJMCHWSPMPXMU-HKUYNNGSSA-N 1 2 403.442 2.792 40 30 biogenic,in-vitro HFEBLO COc1ccc(-c2noc([C@@H]3C[C@H](NC(=O)c4ccc(C#N)cc4)C[N@H+]3C)n2)cc1 ZINC000012529912 291224724 /nfs/dbraw/zinc/22/47/24/291224724.db2.gz LDJMCHWSPMPXMU-HKUYNNGSSA-N 1 2 403.442 2.792 40 30 biogenic,in-vitro HFEBLO C#CCOc1ccc([C@H]2C([N+](=O)[O-])[C@]3([NH2+][C@H]2C)c2ccccc2NC3=O)cc1OCC ZINC000408563271 557462999 /nfs/dbraw/zinc/46/29/99/557462999.db2.gz AELALOBJGVOMMN-PCUYSCTGSA-N 1 2 421.453 2.666 40 30 HFEBLO C#CCOc1ccc([C@@H]2[C@H](C)[NH2+][C@]3(c4ccccc4NC3=O)[C@H]2[N+](=O)[O-])cc1OCC ZINC000408563271 557463001 /nfs/dbraw/zinc/46/30/01/557463001.db2.gz AELALOBJGVOMMN-PCUYSCTGSA-N 1 2 421.453 2.666 40 30 HFEBLO C#CCOc1ccc([C@H]2C([N+](=O)[O-])[C@]3(C(=O)Nc4ccccc43)[N@H+]3CCC[C@@H]23)cc1 ZINC000408565193 557463311 /nfs/dbraw/zinc/46/33/11/557463311.db2.gz ITXYCNLRAXEHEN-OQLXKQOESA-N 1 2 403.438 2.753 40 30 HFEBLO C#CCOc1ccc([C@H]2C([N+](=O)[O-])[C@]3(C(=O)Nc4ccccc43)[N@@H+]3CCC[C@@H]23)cc1 ZINC000408565193 557463314 /nfs/dbraw/zinc/46/33/14/557463314.db2.gz ITXYCNLRAXEHEN-OQLXKQOESA-N 1 2 403.438 2.753 40 30 HFEBLO C#CCOc1ccc([C@@H]2[C@@H]3CCC[N@@H+]3[C@@]3(C(=O)Nc4ccccc43)[C@H]2[N+](=O)[O-])cc1 ZINC000408565193 557463316 /nfs/dbraw/zinc/46/33/16/557463316.db2.gz ITXYCNLRAXEHEN-OQLXKQOESA-N 1 2 403.438 2.753 40 30 HFEBLO C#CCOc1ccc([C@@H]2[C@@H]3CCC[N@H+]3[C@@]3(C(=O)Nc4ccccc43)[C@H]2[N+](=O)[O-])cc1 ZINC000408565193 557463318 /nfs/dbraw/zinc/46/33/18/557463318.db2.gz ITXYCNLRAXEHEN-OQLXKQOESA-N 1 2 403.438 2.753 40 30 HFEBLO C=CCOc1ccc([C@H]2C([N+](=O)[O-])[C@]3([NH2+][C@H]2C)c2ccccc2NC3=O)cc1OC ZINC000408569607 557467097 /nfs/dbraw/zinc/46/70/97/557467097.db2.gz JUOKKZJSWWOWEI-OHTVPHGASA-N 1 2 409.442 2.828 40 30 HFEBLO C=CCOc1ccc([C@@H]2[C@H](C)[NH2+][C@]3(c4ccccc4NC3=O)[C@H]2[N+](=O)[O-])cc1OC ZINC000408569607 557467101 /nfs/dbraw/zinc/46/71/01/557467101.db2.gz JUOKKZJSWWOWEI-OHTVPHGASA-N 1 2 409.442 2.828 40 30 HFEBLO CN(C)c1ncc(C[N@@H+]2CCC[C@@H]2c2ccnc(Nc3ccc(C#N)nc3)n2)cn1 ZINC000585293263 559125795 /nfs/dbraw/zinc/12/57/95/559125795.db2.gz DQRBLLOGVYJGPY-LJQANCHMSA-N 1 2 401.478 2.680 40 30 HFEBLO CN(C)c1ncc(C[N@H+]2CCC[C@@H]2c2ccnc(Nc3ccc(C#N)nc3)n2)cn1 ZINC000585293263 559125797 /nfs/dbraw/zinc/12/57/97/559125797.db2.gz DQRBLLOGVYJGPY-LJQANCHMSA-N 1 2 401.478 2.680 40 30 HFEBLO CC[NH+](CC)c1ccc(N2/C(=N\C(=O)C(C)C)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1 ZINC000101301501 559144709 /nfs/dbraw/zinc/14/47/09/559144709.db2.gz XYELVXZVUQPNJA-NNGLLJABSA-N 1 2 409.577 2.790 40 30 HFEBLO C=CC[NH+]1CCN([C@H](c2nnnn2Cc2ccccc2)c2ccccc2OC)CC1 ZINC000019569134 560874237 /nfs/dbraw/zinc/87/42/37/560874237.db2.gz CMVJEIUGBJMYPD-QFIPXVFZSA-N 1 2 404.518 2.623 40 30 HFEBLO CN(C)c1ncc(C[N@@H+]2CCC[C@H]2c2ccnc(Nc3ccc(C#N)nc3)n2)cn1 ZINC000585293258 568746729 /nfs/dbraw/zinc/74/67/29/568746729.db2.gz DQRBLLOGVYJGPY-IBGZPJMESA-N 1 2 401.478 2.680 40 30 HFEBLO CN(C)c1ncc(C[N@H+]2CCC[C@H]2c2ccnc(Nc3ccc(C#N)nc3)n2)cn1 ZINC000585293258 568746731 /nfs/dbraw/zinc/74/67/31/568746731.db2.gz DQRBLLOGVYJGPY-IBGZPJMESA-N 1 2 401.478 2.680 40 30 HFEBLO COc1ccccc1C=CC(=O)N=C(NCCc1c[nH]c[nH+]1)Nc1nc(C)cc(C)n1 ZINC000014729866 558665040 /nfs/dbraw/zinc/66/50/40/558665040.db2.gz RIFJVFMEMQZXRC-CMDGGOBGSA-N 1 2 419.489 2.665 40 30 HFEBLO COc1ccccc1C=CC(=O)N=C(NCCc1c[nH+]c[nH]1)Nc1nc(C)cc(C)n1 ZINC000014729866 558665042 /nfs/dbraw/zinc/66/50/42/558665042.db2.gz RIFJVFMEMQZXRC-CMDGGOBGSA-N 1 2 419.489 2.665 40 30 HFEBLO CC[NH+](CC)c1ccc(N2/C(=N\C(=O)C3CC3)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1 ZINC000101301337 559144549 /nfs/dbraw/zinc/14/45/49/559144549.db2.gz PTNFQYGSXNNQOE-UOOAFGRTSA-N 1 2 407.561 2.544 40 30 HFEBLO C#CCOc1ccc([C@H]2C([N+](=O)[O-])[C@]3(C(=O)Nc4ccccc43)[N@H+]3CCC[C@@H]23)cc1 ZINC000408565194 557463281 /nfs/dbraw/zinc/46/32/81/557463281.db2.gz ITXYCNLRAXEHEN-ZZLPTCMGSA-N 1 2 403.438 2.753 40 30 HFEBLO C#CCOc1ccc([C@H]2C([N+](=O)[O-])[C@]3(C(=O)Nc4ccccc43)[N@@H+]3CCC[C@@H]23)cc1 ZINC000408565194 557463283 /nfs/dbraw/zinc/46/32/83/557463283.db2.gz ITXYCNLRAXEHEN-ZZLPTCMGSA-N 1 2 403.438 2.753 40 30 HFEBLO C#CCOc1ccc([C@H]2[C@@H]([N+](=O)[O-])[C@]3(C(=O)Nc4ccccc43)[N@H+]3CCC[C@@H]23)cc1 ZINC000408565194 557463286 /nfs/dbraw/zinc/46/32/86/557463286.db2.gz ITXYCNLRAXEHEN-ZZLPTCMGSA-N 1 2 403.438 2.753 40 30 HFEBLO C#CCOc1ccc([C@H]2[C@@H]([N+](=O)[O-])[C@]3(C(=O)Nc4ccccc43)[N@@H+]3CCC[C@@H]23)cc1 ZINC000408565194 557463288 /nfs/dbraw/zinc/46/32/88/557463288.db2.gz ITXYCNLRAXEHEN-ZZLPTCMGSA-N 1 2 403.438 2.753 40 30 HFEBLO C[NH+](C)c1ccc(N2/C(=N\C(=O)c3ccccc3)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1 ZINC000101299864 559144502 /nfs/dbraw/zinc/14/45/02/559144502.db2.gz DRZIYKYPTXVRQW-JDGZLABWSA-N 1 2 415.540 2.668 40 30 HFEBLO C=CCOc1ccc([C@H]2C([N+](=O)[O-])[C@@]3([NH2+][C@H]2C)c2ccccc2NC3=O)cc1OC ZINC000408569605 557467128 /nfs/dbraw/zinc/46/71/28/557467128.db2.gz JUOKKZJSWWOWEI-FPKWKJMRSA-N 1 2 409.442 2.828 40 30 HFEBLO C=CCOc1ccc([C@@H]2[C@H](C)[NH2+][C@@]3(c4ccccc4NC3=O)[C@H]2[N+](=O)[O-])cc1OC ZINC000408569605 557467132 /nfs/dbraw/zinc/46/71/32/557467132.db2.gz JUOKKZJSWWOWEI-FPKWKJMRSA-N 1 2 409.442 2.828 40 30 HFEBLO C=CCN(c1ccc(C(=O)NCc2ccc(-n3cc[nH+]c3)cc2)cc1)S(C)(=O)=O ZINC000030869784 518807430 /nfs/dbraw/zinc/80/74/30/518807430.db2.gz YNNOONHCWZSMTN-UHFFFAOYSA-N 1 2 410.499 2.754 40 30 HFEBLO C=CCOc1ccc([C@H]2C([N+](=O)[O-])[C@]3([NH2+][C@H]2C)c2ccccc2NC3=O)cc1OC ZINC000408569606 557467085 /nfs/dbraw/zinc/46/70/85/557467085.db2.gz JUOKKZJSWWOWEI-KUBZRAOGSA-N 1 2 409.442 2.828 40 30 HFEBLO C=CCOc1ccc([C@H]2[C@@H]([N+](=O)[O-])[C@]3([NH2+][C@H]2C)c2ccccc2NC3=O)cc1OC ZINC000408569606 557467088 /nfs/dbraw/zinc/46/70/88/557467088.db2.gz JUOKKZJSWWOWEI-KUBZRAOGSA-N 1 2 409.442 2.828 40 30 HFEBLO COc1ccc(NC(=S)N=C(NCCc2c[nH]c[nH+]2)Nc2nc(C)cc(C)n2)cc1 ZINC000018098453 558831065 /nfs/dbraw/zinc/83/10/65/558831065.db2.gz CWDSEOPCLPTMSU-UHFFFAOYSA-N 1 2 424.534 2.822 40 30 HFEBLO COc1ccc(NC(=S)N=C(NCCc2c[nH+]c[nH]2)Nc2nc(C)cc(C)n2)cc1 ZINC000018098453 558831067 /nfs/dbraw/zinc/83/10/67/558831067.db2.gz CWDSEOPCLPTMSU-UHFFFAOYSA-N 1 2 424.534 2.822 40 30 HFEBLO C=CC[NH+]1CCN([C@@H](c2nnnn2CCC(C)C)c2cc(OC)ccc2OC)CC1 ZINC000019446975 560873064 /nfs/dbraw/zinc/87/30/64/560873064.db2.gz AGHPXRNNSXATGH-OAQYLSRUSA-N 1 2 414.554 2.629 40 30 HFEBLO COCC(=O)Nc1ccc(-c2noc([C@@H]3CCC[N@@H+]3Cc3cccc(C#N)c3)n2)cn1 ZINC000035425640 291221993 /nfs/dbraw/zinc/22/19/93/291221993.db2.gz PGPYXVKJDGVGRS-SFHVURJKSA-N 1 2 418.457 2.925 40 30 biogenic,in-vitro HFEBLO COCC(=O)Nc1ccc(-c2noc([C@@H]3CCC[N@H+]3Cc3cccc(C#N)c3)n2)cn1 ZINC000035425640 291221996 /nfs/dbraw/zinc/22/19/96/291221996.db2.gz PGPYXVKJDGVGRS-SFHVURJKSA-N 1 2 418.457 2.925 40 30 biogenic,in-vitro HFEBLO NC(=O)C1CCN(c2ccc([N+](=O)[O-])cc2C=[NH+]Nc2ccc([N+](=O)[O-])cc2)CC1 ZINC000059488601 568707764 /nfs/dbraw/zinc/70/77/64/568707764.db2.gz MHFJDCLZWJZKLN-CIAFOILYSA-N 1 2 412.406 2.651 40 30 HFEBLO C=CCn1c2ccccc2[nH+]c1N1CCC(C(=O)NCCCN2CCCC2=O)CC1 ZINC000012116486 568993758 /nfs/dbraw/zinc/99/37/58/568993758.db2.gz UNDOSSBEZZWGKM-UHFFFAOYSA-N 1 2 409.534 2.567 40 30 HFEBLO C=CCOc1ccc([C@H]2C([N+](=O)[O-])[C@@]3([NH2+][C@H]2C)c2ccccc2NC3=O)cc1OC ZINC000408569608 557467067 /nfs/dbraw/zinc/46/70/67/557467067.db2.gz JUOKKZJSWWOWEI-RQNJPMPDSA-N 1 2 409.442 2.828 40 30 HFEBLO C=CCOc1ccc([C@H]2[C@@H]([N+](=O)[O-])[C@@]3([NH2+][C@H]2C)c2ccccc2NC3=O)cc1OC ZINC000408569608 557467071 /nfs/dbraw/zinc/46/70/71/557467071.db2.gz JUOKKZJSWWOWEI-RQNJPMPDSA-N 1 2 409.442 2.828 40 30 HFEBLO CCc1ccc(OCC(=O)N=C(NCCc2c[nH]c[nH+]2)Nc2nc(C)cc(C)n2)cc1 ZINC000017831965 558828067 /nfs/dbraw/zinc/82/80/67/558828067.db2.gz CDLBWNJBEPHGAH-UHFFFAOYSA-N 1 2 421.505 2.585 40 30 HFEBLO CCc1ccc(OCC(=O)N=C(NCCc2c[nH+]c[nH]2)Nc2nc(C)cc(C)n2)cc1 ZINC000017831965 558828069 /nfs/dbraw/zinc/82/80/69/558828069.db2.gz CDLBWNJBEPHGAH-UHFFFAOYSA-N 1 2 421.505 2.585 40 30 HFEBLO C[N@@H+]1CCc2c(C#N)c(NC(=O)CSc3n[nH]c(-c4ccco4)n3)sc2C1 ZINC000408580226 569385924 /nfs/dbraw/zinc/38/59/24/569385924.db2.gz BHMNLXFOHCBQSG-UHFFFAOYSA-N 1 2 400.489 2.717 40 30 HFEBLO C[N@H+]1CCc2c(C#N)c(NC(=O)CSc3n[nH]c(-c4ccco4)n3)sc2C1 ZINC000408580226 569385925 /nfs/dbraw/zinc/38/59/25/569385925.db2.gz BHMNLXFOHCBQSG-UHFFFAOYSA-N 1 2 400.489 2.717 40 30 HFEBLO C[N@@H+]1CCc2c(C#N)c(NC(=O)CSc3nc(-c4ccco4)n[nH]3)sc2C1 ZINC000408580226 569385926 /nfs/dbraw/zinc/38/59/26/569385926.db2.gz BHMNLXFOHCBQSG-UHFFFAOYSA-N 1 2 400.489 2.717 40 30 HFEBLO C[N@H+]1CCc2c(C#N)c(NC(=O)CSc3nc(-c4ccco4)n[nH]3)sc2C1 ZINC000408580226 569385927 /nfs/dbraw/zinc/38/59/27/569385927.db2.gz BHMNLXFOHCBQSG-UHFFFAOYSA-N 1 2 400.489 2.717 40 30 HFEBLO COC(=O)c1ccc2[nH]c(CO[C@H]3C[N@H+](Cc4cccc(C#N)c4)C[C@H]3F)nc2c1 ZINC000096112372 291221637 /nfs/dbraw/zinc/22/16/37/291221637.db2.gz GXAHPBGPLAAJJG-XLIONFOSSA-N 1 2 408.433 2.960 40 30 biogenic,in-vitro HFEBLO COC(=O)c1ccc2[nH]c(CO[C@H]3C[N@@H+](Cc4cccc(C#N)c4)C[C@H]3F)nc2c1 ZINC000096112372 291221638 /nfs/dbraw/zinc/22/16/38/291221638.db2.gz GXAHPBGPLAAJJG-XLIONFOSSA-N 1 2 408.433 2.960 40 30 biogenic,in-vitro HFEBLO C#CCOc1ccc([C@H]2C([N+](=O)[O-])[C@@]3([NH2+][C@H]2C)C(=O)Nc2ccccc23)cc1Cl ZINC000408568555 557465822 /nfs/dbraw/zinc/46/58/22/557465822.db2.gz IAODBZRGBHXFSI-JDPKWCEZSA-N 1 2 411.845 2.920 40 30 HFEBLO C#CCOc1ccc([C@@H]2[C@H](C)[NH2+][C@@]3(C(=O)Nc4ccccc43)[C@H]2[N+](=O)[O-])cc1Cl ZINC000408568555 557465827 /nfs/dbraw/zinc/46/58/27/557465827.db2.gz IAODBZRGBHXFSI-JDPKWCEZSA-N 1 2 411.845 2.920 40 30 HFEBLO NC(N)=NS(=O)(=O)c1ccc(NCc2c3ccccc3[nH+]c3ccccc32)cc1 ZINC000005594120 557664121 /nfs/dbraw/zinc/66/41/21/557664121.db2.gz RXMJKDVBBVPVDA-UHFFFAOYSA-N 1 2 405.483 2.962 40 30 HFEBLO CC[NH+](CC)c1ccc(N2/C(=N\C(=O)C3CC3)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1 ZINC000101301339 559144554 /nfs/dbraw/zinc/14/45/54/559144554.db2.gz PTNFQYGSXNNQOE-NNGLLJABSA-N 1 2 407.561 2.544 40 30 HFEBLO Cn1c2ccccc2c(/C=N/NC(=S)NCC[NH+]2CCOCC2)c1-c1ccccc1 ZINC000021555221 527109814 /nfs/dbraw/zinc/10/98/14/527109814.db2.gz DLSWWAQTWTUEDB-KOEQRZSOSA-N 1 2 421.570 2.976 40 30 HFEBLO C=CC[NH+]1CCN([C@H](c2nnnn2CCC(C)C)c2cc(OC)ccc2OC)CC1 ZINC000019446977 560873031 /nfs/dbraw/zinc/87/30/31/560873031.db2.gz AGHPXRNNSXATGH-NRFANRHFSA-N 1 2 414.554 2.629 40 30 HFEBLO C#CCOc1ccc([C@H]2C([N+](=O)[O-])[C@@]3(C(=O)Nc4ccccc43)[N@H+]3CCC[C@@H]23)cc1 ZINC000408565191 557463244 /nfs/dbraw/zinc/46/32/44/557463244.db2.gz ITXYCNLRAXEHEN-GNXKAVGDSA-N 1 2 403.438 2.753 40 30 HFEBLO C#CCOc1ccc([C@H]2C([N+](=O)[O-])[C@@]3(C(=O)Nc4ccccc43)[N@@H+]3CCC[C@@H]23)cc1 ZINC000408565191 557463247 /nfs/dbraw/zinc/46/32/47/557463247.db2.gz ITXYCNLRAXEHEN-GNXKAVGDSA-N 1 2 403.438 2.753 40 30 HFEBLO C#CCOc1ccc([C@H]2[C@@H]([N+](=O)[O-])[C@@]3(C(=O)Nc4ccccc43)[N@H+]3CCC[C@@H]23)cc1 ZINC000408565191 557463250 /nfs/dbraw/zinc/46/32/50/557463250.db2.gz ITXYCNLRAXEHEN-GNXKAVGDSA-N 1 2 403.438 2.753 40 30 HFEBLO C#CCOc1ccc([C@H]2[C@@H]([N+](=O)[O-])[C@@]3(C(=O)Nc4ccccc43)[N@@H+]3CCC[C@@H]23)cc1 ZINC000408565191 557463254 /nfs/dbraw/zinc/46/32/54/557463254.db2.gz ITXYCNLRAXEHEN-GNXKAVGDSA-N 1 2 403.438 2.753 40 30 HFEBLO CC(=O)N[C@@H]1CCCC[C@@]12C[N@H+](Cc1ccc(C#N)cc1Br)CCO2 ZINC000306129730 569386112 /nfs/dbraw/zinc/38/61/12/569386112.db2.gz ILDPWBIOEINSFG-RTBURBONSA-N 1 2 406.324 2.970 40 30 HFEBLO CC(=O)N[C@@H]1CCCC[C@@]12C[N@@H+](Cc1ccc(C#N)cc1Br)CCO2 ZINC000306129730 569386113 /nfs/dbraw/zinc/38/61/13/569386113.db2.gz ILDPWBIOEINSFG-RTBURBONSA-N 1 2 406.324 2.970 40 30 HFEBLO C#CCOc1ccc([C@H]2C([N+](=O)[O-])[C@@]3([NH2+][C@H]2C)C(=O)Nc2ccccc23)cc1Cl ZINC000408568559 557465993 /nfs/dbraw/zinc/46/59/93/557465993.db2.gz IAODBZRGBHXFSI-ZHUQFMPJSA-N 1 2 411.845 2.920 40 30 HFEBLO C#CCOc1ccc([C@H]2[C@@H]([N+](=O)[O-])[C@@]3([NH2+][C@H]2C)C(=O)Nc2ccccc23)cc1Cl ZINC000408568559 557465994 /nfs/dbraw/zinc/46/59/94/557465994.db2.gz IAODBZRGBHXFSI-ZHUQFMPJSA-N 1 2 411.845 2.920 40 30 HFEBLO C[NH+](C)c1ccc(N2/C(=N\C(=O)c3ccccc3)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1 ZINC000101299859 559144498 /nfs/dbraw/zinc/14/44/98/559144498.db2.gz DRZIYKYPTXVRQW-CQOSDQHZSA-N 1 2 415.540 2.668 40 30 HFEBLO C=CC[NH+]1CCN([C@@H](c2nnnn2CCC(C)C)c2cccc(OC)c2OC)CC1 ZINC000019447008 560873094 /nfs/dbraw/zinc/87/30/94/560873094.db2.gz FIUMSJMULYEKPT-HXUWFJFHSA-N 1 2 414.554 2.629 40 30 HFEBLO C[N@@H+]1CCc2c(C#N)c(NC(=O)CSc3n[nH]c(-c4ccncc4)n3)sc2C1 ZINC000408582032 569385960 /nfs/dbraw/zinc/38/59/60/569385960.db2.gz LFTJJUCLUTVQEK-UHFFFAOYSA-N 1 2 411.516 2.519 40 30 HFEBLO C[N@H+]1CCc2c(C#N)c(NC(=O)CSc3n[nH]c(-c4ccncc4)n3)sc2C1 ZINC000408582032 569385961 /nfs/dbraw/zinc/38/59/61/569385961.db2.gz LFTJJUCLUTVQEK-UHFFFAOYSA-N 1 2 411.516 2.519 40 30 HFEBLO C[N@@H+]1CCc2c(C#N)c(NC(=O)CSc3nc(-c4ccncc4)n[nH]3)sc2C1 ZINC000408582032 569385962 /nfs/dbraw/zinc/38/59/62/569385962.db2.gz LFTJJUCLUTVQEK-UHFFFAOYSA-N 1 2 411.516 2.519 40 30 HFEBLO C[N@H+]1CCc2c(C#N)c(NC(=O)CSc3nc(-c4ccncc4)n[nH]3)sc2C1 ZINC000408582032 569385963 /nfs/dbraw/zinc/38/59/63/569385963.db2.gz LFTJJUCLUTVQEK-UHFFFAOYSA-N 1 2 411.516 2.519 40 30 HFEBLO CCSc1n[n+]2c(c(=O)[nH]1)-c1ccccc1N[C@]21C(=O)Nc2ccc(Cl)cc21 ZINC000261364767 569413687 /nfs/dbraw/zinc/41/36/87/569413687.db2.gz NNUVWFJAHCBCJV-IBGZPJMESA-O 1 2 412.882 2.981 40 30 HFEBLO C#CCOc1ccc([C@H]2C([N+](=O)[O-])[C@@]3(C(=O)Nc4ccccc43)[N@H+]3CCC[C@@H]23)cc1 ZINC000408565192 557463257 /nfs/dbraw/zinc/46/32/57/557463257.db2.gz ITXYCNLRAXEHEN-KGSLCBSSSA-N 1 2 403.438 2.753 40 30 HFEBLO C#CCOc1ccc([C@H]2C([N+](=O)[O-])[C@@]3(C(=O)Nc4ccccc43)[N@@H+]3CCC[C@@H]23)cc1 ZINC000408565192 557463260 /nfs/dbraw/zinc/46/32/60/557463260.db2.gz ITXYCNLRAXEHEN-KGSLCBSSSA-N 1 2 403.438 2.753 40 30 HFEBLO C#CCOc1ccc([C@@H]2[C@@H]3CCC[N@@H+]3[C@]3(C(=O)Nc4ccccc43)[C@H]2[N+](=O)[O-])cc1 ZINC000408565192 557463263 /nfs/dbraw/zinc/46/32/63/557463263.db2.gz ITXYCNLRAXEHEN-KGSLCBSSSA-N 1 2 403.438 2.753 40 30 HFEBLO C#CCOc1ccc([C@@H]2[C@@H]3CCC[N@H+]3[C@]3(C(=O)Nc4ccccc43)[C@H]2[N+](=O)[O-])cc1 ZINC000408565192 557463265 /nfs/dbraw/zinc/46/32/65/557463265.db2.gz ITXYCNLRAXEHEN-KGSLCBSSSA-N 1 2 403.438 2.753 40 30 HFEBLO C#CCOc1ccc([C@H]2C([N+](=O)[O-])[C@]3([NH2+][C@H]2C)C(=O)Nc2ccccc23)cc1Cl ZINC000408568552 557465970 /nfs/dbraw/zinc/46/59/70/557465970.db2.gz IAODBZRGBHXFSI-FSODHHQYSA-N 1 2 411.845 2.920 40 30 HFEBLO C#CCOc1ccc([C@H]2[C@@H]([N+](=O)[O-])[C@]3([NH2+][C@H]2C)C(=O)Nc2ccccc23)cc1Cl ZINC000408568552 557465973 /nfs/dbraw/zinc/46/59/73/557465973.db2.gz IAODBZRGBHXFSI-FSODHHQYSA-N 1 2 411.845 2.920 40 30 HFEBLO COc1ccccc1NC(=S)N=C(NCCc1c[nH]c[nH+]1)Nc1nc(C)cc(C)n1 ZINC000018157598 558832370 /nfs/dbraw/zinc/83/23/70/558832370.db2.gz TUZJLTHIZKXZPO-UHFFFAOYSA-N 1 2 424.534 2.822 40 30 HFEBLO COc1ccccc1NC(=S)N=C(NCCc1c[nH+]c[nH]1)Nc1nc(C)cc(C)n1 ZINC000018157598 558832371 /nfs/dbraw/zinc/83/23/71/558832371.db2.gz TUZJLTHIZKXZPO-UHFFFAOYSA-N 1 2 424.534 2.822 40 30 HFEBLO CC[NH+](CC)c1ccc(N2/C(=N\C(=O)C3CC3)S[C@H]3CS(=O)(=O)C[C@H]32)cc1 ZINC000101301335 559144568 /nfs/dbraw/zinc/14/45/68/559144568.db2.gz PTNFQYGSXNNQOE-YTLYVFJMSA-N 1 2 407.561 2.544 40 30 HFEBLO CC[NH+](CC)c1ccc(N2/C(=N\C(=O)C(C)C)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1 ZINC000101301509 559144704 /nfs/dbraw/zinc/14/47/04/559144704.db2.gz XYELVXZVUQPNJA-ZNWLFMFGSA-N 1 2 409.577 2.790 40 30 HFEBLO CC(=O)N[C@H]1CCCC[C@@]12C[N@H+](Cc1ccc(C#N)cc1Br)CCO2 ZINC000306129729 569386133 /nfs/dbraw/zinc/38/61/33/569386133.db2.gz ILDPWBIOEINSFG-RBUKOAKNSA-N 1 2 406.324 2.970 40 30 HFEBLO CC(=O)N[C@H]1CCCC[C@@]12C[N@@H+](Cc1ccc(C#N)cc1Br)CCO2 ZINC000306129729 569386134 /nfs/dbraw/zinc/38/61/34/569386134.db2.gz ILDPWBIOEINSFG-RBUKOAKNSA-N 1 2 406.324 2.970 40 30 HFEBLO C=C(C)[C@@H]1CCC(C)=C(N=Nc2ccc(S(=O)(=O)N3CC[NH+](C)CC3)cn2)C1 ZINC000019328490 569047163 /nfs/dbraw/zinc/04/71/63/569047163.db2.gz LQNVTCJYZGBBGY-LLWUOSFCSA-N 1 2 403.552 2.718 40 30 HFEBLO C#CCOc1ccc([C@H]2C([N+](=O)[O-])[C@@]3([NH2+][C@H]2C)c2ccccc2NC3=O)cc1OCC ZINC000408563235 557462817 /nfs/dbraw/zinc/46/28/17/557462817.db2.gz AELALOBJGVOMMN-IOVBKTKQSA-N 1 2 421.453 2.666 40 30 HFEBLO C#CCOc1ccc([C@@H]2[C@H](C)[NH2+][C@@]3(c4ccccc4NC3=O)[C@H]2[N+](=O)[O-])cc1OCC ZINC000408563235 557462821 /nfs/dbraw/zinc/46/28/21/557462821.db2.gz AELALOBJGVOMMN-IOVBKTKQSA-N 1 2 421.453 2.666 40 30 HFEBLO C#CCOc1ccc([C@H]2C([N+](=O)[O-])[C@]3([NH2+][C@H]2C)C(=O)Nc2ccccc23)cc1Cl ZINC000408568557 557465943 /nfs/dbraw/zinc/46/59/43/557465943.db2.gz IAODBZRGBHXFSI-YEAIFNLESA-N 1 2 411.845 2.920 40 30 HFEBLO C#CCOc1ccc([C@@H]2[C@H](C)[NH2+][C@]3(C(=O)Nc4ccccc43)[C@H]2[N+](=O)[O-])cc1Cl ZINC000408568557 557465945 /nfs/dbraw/zinc/46/59/45/557465945.db2.gz IAODBZRGBHXFSI-YEAIFNLESA-N 1 2 411.845 2.920 40 30 HFEBLO O=[N+]([O-])c1ccc(N[NH+]=Cc2ccc(N3CCOCC3)c([N+](=O)[O-])c2)c([N+](=O)[O-])c1 ZINC000409004457 560664172 /nfs/dbraw/zinc/66/41/72/560664172.db2.gz ADMQBJLEJMWIIB-WQRHYEAKSA-N 1 2 416.350 2.694 40 30 HFEBLO C=CC[NH+]1CCN([C@H](c2nnnn2Cc2ccc(F)cc2)c2ccccc2OC)CC1 ZINC000020141284 560881598 /nfs/dbraw/zinc/88/15/98/560881598.db2.gz WFSVWBSCQAXEOT-QFIPXVFZSA-N 1 2 422.508 2.762 40 30 HFEBLO CCOC(=O)c1n[nH]cc1C[N@@H+]1CCC[C@@H]1c1ccnc(Nc2ccc(C#N)nc2)n1 ZINC000585293033 568746675 /nfs/dbraw/zinc/74/66/75/568746675.db2.gz CJRHXKCHHKPVIR-GOSISDBHSA-N 1 2 418.461 2.724 40 30 HFEBLO CCOC(=O)c1n[nH]cc1C[N@H+]1CCC[C@@H]1c1ccnc(Nc2ccc(C#N)nc2)n1 ZINC000585293033 568746676 /nfs/dbraw/zinc/74/66/76/568746676.db2.gz CJRHXKCHHKPVIR-GOSISDBHSA-N 1 2 418.461 2.724 40 30 HFEBLO C#CCOc1ccc([C@H]2C([N+](=O)[O-])[C@@]3([NH2+][C@H]2C)c2ccccc2NC3=O)cc1OCC ZINC000408563275 557462942 /nfs/dbraw/zinc/46/29/42/557462942.db2.gz AELALOBJGVOMMN-XWFPCGQCSA-N 1 2 421.453 2.666 40 30 HFEBLO C#CCOc1ccc([C@H]2[C@@H]([N+](=O)[O-])[C@@]3([NH2+][C@H]2C)c2ccccc2NC3=O)cc1OCC ZINC000408563275 557462943 /nfs/dbraw/zinc/46/29/43/557462943.db2.gz AELALOBJGVOMMN-XWFPCGQCSA-N 1 2 421.453 2.666 40 30 HFEBLO Cc1cc(C)nc(N=C(NCCc2c[nH]c[nH+]2)NC(=O)C=Cc2ccccc2C)n1 ZINC000014729865 558664986 /nfs/dbraw/zinc/66/49/86/558664986.db2.gz KXBASMROXXCIMM-CMDGGOBGSA-N 1 2 403.490 2.965 40 30 HFEBLO Cc1cc(C)nc(N=C(NCCc2c[nH+]c[nH]2)NC(=O)C=Cc2ccccc2C)n1 ZINC000014729865 558664990 /nfs/dbraw/zinc/66/49/90/558664990.db2.gz KXBASMROXXCIMM-CMDGGOBGSA-N 1 2 403.490 2.965 40 30 HFEBLO CC[NH+](CC)c1ccc(N2/C(=N\C(=O)C3CC3)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1 ZINC000101301340 559144584 /nfs/dbraw/zinc/14/45/84/559144584.db2.gz PTNFQYGSXNNQOE-ZNWLFMFGSA-N 1 2 407.561 2.544 40 30 HFEBLO CC[NH+](CC)c1ccc(N2/C(=N\C(=O)C(C)C)S[C@H]3CS(=O)(=O)C[C@H]32)cc1 ZINC000101301495 559144605 /nfs/dbraw/zinc/14/46/05/559144605.db2.gz XYELVXZVUQPNJA-YTLYVFJMSA-N 1 2 409.577 2.790 40 30 HFEBLO Cc1n[nH]c(C)c1C(=O)C1=C(O)C(=O)N(CCCn2cc[nH+]c2)[C@H]1c1cccs1 ZINC000095116737 568596124 /nfs/dbraw/zinc/59/61/24/568596124.db2.gz RIBZLCQIFYZKMZ-KRWDZBQOSA-N 1 2 411.487 2.953 40 30 HFEBLO C=CCNc1nc(N2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)nc2c1C(=O)CCC2 ZINC000020478159 569018892 /nfs/dbraw/zinc/01/88/92/569018892.db2.gz QEROYCGIZZTPND-UHFFFAOYSA-N 1 2 421.501 2.644 40 30 HFEBLO CSc1ncc(C[N@@H+]2CCC[C@H]2c2cnc(Nc3ccc(C#N)nc3)cn2)cn1 ZINC000585294105 571310339 /nfs/dbraw/zinc/31/03/39/571310339.db2.gz OAXJBRMWRKEHBC-SFHVURJKSA-N 1 2 404.503 3.336 40 30 HFEBLO CSc1ncc(C[N@H+]2CCC[C@H]2c2cnc(Nc3ccc(C#N)nc3)cn2)cn1 ZINC000585294105 571310341 /nfs/dbraw/zinc/31/03/41/571310341.db2.gz OAXJBRMWRKEHBC-SFHVURJKSA-N 1 2 404.503 3.336 40 30 HFEBLO C[N@@H+]1C[C@@H](NC(=O)c2ccc(C#N)cc2)C[C@H]1c1nc(-c2ccc3c(c2)OCO3)no1 ZINC000020464385 575366599 /nfs/dbraw/zinc/36/65/99/575366599.db2.gz XUOFLCKKWSTTJC-IRXDYDNUSA-N 1 2 417.425 2.512 40 30 biogenic,in-vitro HFEBLO C[N@H+]1C[C@@H](NC(=O)c2ccc(C#N)cc2)C[C@H]1c1nc(-c2ccc3c(c2)OCO3)no1 ZINC000020464385 575366602 /nfs/dbraw/zinc/36/66/02/575366602.db2.gz XUOFLCKKWSTTJC-IRXDYDNUSA-N 1 2 417.425 2.512 40 30 biogenic,in-vitro HFEBLO COCc1cc(C)nc(N[NH+]=Cc2ccc(N3CCOCC3)c([N+](=O)[O-])c2)c1C#N ZINC000032109579 522917205 /nfs/dbraw/zinc/91/72/05/522917205.db2.gz PSVAVOGDSQBFHD-UUYOSTAYSA-N 1 2 410.434 2.599 40 30 HFEBLO C=CCN(c1ccc(C(=O)NCc2ccccc2-n2cc[nH+]c2)cc1)S(C)(=O)=O ZINC000020491057 569018793 /nfs/dbraw/zinc/01/87/93/569018793.db2.gz CPYPOKHMCOLNGG-UHFFFAOYSA-N 1 2 410.499 2.754 40 30 HFEBLO