smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1ccc(S(=O)(=O)N(Cc2[nH+]ccn2Cc2c(C)cc(C)cc2C)C(C)C)cc1 ZINC000035979897 525016474 /nfs/dbraw/zinc/01/64/74/525016474.db2.gz FPNPWCRQVHGJMC-UHFFFAOYSA-N 1 2 441.597 4.465 10 0 IIAELO O=C(N[C@H]1CCCc2c1cnn2-c1ccc(F)cc1F)c1cnc(C[NH+]2CCCC2)s1 ZINC000012431566 527039096 /nfs/dbraw/zinc/03/90/96/527039096.db2.gz SIZKZMFUABPNIK-KRWDZBQOSA-N 1 2 443.523 4.010 10 0 IIAELO C=CC(=O)N1CCC(n2nc(-c3ccc(Oc4ccccc4)cc3)c3c2nc[nH+]c3N)CC1 ZINC000096168494 563195318 /nfs/dbraw/zinc/19/53/18/563195318.db2.gz KALPRSFUZYGTNU-UHFFFAOYSA-N 1 2 440.507 4.217 10 0 IIAELO CCCN(C)c1cc(CC)[nH+]c(SCc2ccc(C(=O)NCCc3ccccn3)o2)n1 ZINC000036028545 521516639 /nfs/dbraw/zinc/51/66/39/521516639.db2.gz CNOZSGXZGALEOD-UHFFFAOYSA-N 1 2 439.585 4.138 10 0 IIAELO COc1ccc(CN(CC[NH+]2CCOCC2)C(=S)Nc2cccc(Cl)c2C)cc1 ZINC000020295702 524012560 /nfs/dbraw/zinc/01/25/60/524012560.db2.gz QIHXBZKVCMVVEF-UHFFFAOYSA-N 1 2 434.005 4.188 10 0 IIAELO COc1ccc(CN2CC[N@H+](Cc3ccc4cc(F)ccc4n3)C[C@@H]2CCO)c(C)c1C ZINC000020453810 524032814 /nfs/dbraw/zinc/03/28/14/524032814.db2.gz FHTNWUJIGFCCNA-DEOSSOPVSA-N 1 2 437.559 4.068 10 0 IIAELO COc1ccc(CN2CC[N@@H+](Cc3ccc4cc(F)ccc4n3)C[C@@H]2CCO)c(C)c1C ZINC000020453810 524032817 /nfs/dbraw/zinc/03/28/17/524032817.db2.gz FHTNWUJIGFCCNA-DEOSSOPVSA-N 1 2 437.559 4.068 10 0 IIAELO COc1ccc(F)c(-c2nc(C[NH+]3CCN(c4ncnc5ccccc54)CC3)c(C)o2)c1 ZINC000014976664 563016997 /nfs/dbraw/zinc/01/69/97/563016997.db2.gz WKUJCBUQRIOKLL-UHFFFAOYSA-N 1 2 433.487 4.063 10 0 IIAELO O=C(N[C@@H]1CCCc2c1cnn2-c1ccc(F)cc1F)c1cnc(C[NH+]2CCCC2)s1 ZINC000012431567 526912602 /nfs/dbraw/zinc/91/26/02/526912602.db2.gz SIZKZMFUABPNIK-QGZVFWFLSA-N 1 2 443.523 4.010 10 0 IIAELO COc1ccc(C[N@@H+]2CCO[C@@H](CN(CC(C)C)C(=O)c3ccc(C)cc3)C2)c(OC)c1 ZINC000034691266 555803773 /nfs/dbraw/zinc/80/37/73/555803773.db2.gz JFKKZLPBIASHII-XMMPIXPASA-N 1 2 440.584 4.011 10 0 IIAELO COc1ccc(C[N@H+]2CCO[C@@H](CN(CC(C)C)C(=O)c3ccc(C)cc3)C2)c(OC)c1 ZINC000034691266 555803776 /nfs/dbraw/zinc/80/37/76/555803776.db2.gz JFKKZLPBIASHII-XMMPIXPASA-N 1 2 440.584 4.011 10 0 IIAELO CC(C)NC(=O)[C@@H]1C[C@H](Sc2nc3ccccc3[nH]2)C[N@@H+]1Cc1ccc(F)c(F)c1 ZINC000052595899 556719699 /nfs/dbraw/zinc/71/96/99/556719699.db2.gz QHEADXMUDOQCNX-YWZLYKJASA-N 1 2 430.524 4.101 10 0 IIAELO CC(C)NC(=O)[C@@H]1C[C@H](Sc2nc3ccccc3[nH]2)C[N@H+]1Cc1ccc(F)c(F)c1 ZINC000052595899 556719701 /nfs/dbraw/zinc/71/97/01/556719701.db2.gz QHEADXMUDOQCNX-YWZLYKJASA-N 1 2 430.524 4.101 10 0 IIAELO O=C(Nc1ccc(Cl)cc1)[C@H](C1CCCC1)[NH+]1CCN(C(=O)c2ccccc2)CC1 ZINC000036311245 568997106 /nfs/dbraw/zinc/99/71/06/568997106.db2.gz OWFHRLWYECLFQR-QFIPXVFZSA-N 1 2 425.960 4.295 10 0 IIAELO CC(C)CNC(=O)[C@H](C1CCCC1)[NH+]1CCN(C(=O)c2ccc(-c3ccccc3)cc2)CC1 ZINC000036251465 569586861 /nfs/dbraw/zinc/58/68/61/569586861.db2.gz OLZRVNFXVLSDCJ-SANMLTNESA-N 1 2 447.623 4.442 10 0 IIAELO CC(C)(O)c1ccc(N2CCN(c3nnc(Cc4ccccc4)c4ccccc43)CC2)[nH+]c1 ZINC000043197966 563119349 /nfs/dbraw/zinc/11/93/49/563119349.db2.gz KSWYJUIFHPSZOL-UHFFFAOYSA-N 1 2 439.563 4.170 10 0 in-vitro IIAELO O=C(Nc1ccc(Cl)cc1)[C@@H](C1CCCC1)[NH+]1CCN(C(=O)c2ccccc2)CC1 ZINC000036311247 568997127 /nfs/dbraw/zinc/99/71/27/568997127.db2.gz OWFHRLWYECLFQR-JOCHJYFZSA-N 1 2 425.960 4.295 10 0 IIAELO Cc1cc(N2CCN(c3ncccn3)CC2)[nH+]c2ccc(NC(=O)c3ccccc3F)cc12 ZINC000003649970 132267179 /nfs/dbraw/zinc/26/71/79/132267179.db2.gz WAZSAMVBSHTZLU-UHFFFAOYSA-N 1 2 442.498 4.051 10 0 IIAELO O=C(NCCc1ccco1)c1ccc2cc[nH+]c(N3CCN(c4ccc(F)cc4)CC3)c2c1 ZINC000065002305 556830686 /nfs/dbraw/zinc/83/06/86/556830686.db2.gz FILKCRWYQYSONL-UHFFFAOYSA-N 1 2 444.510 4.266 10 0 IIAELO COc1cccc(C[N@H+](Cc2nc(C(=O)NC[C@@H]3CCCO3)co2)[C@@H](C)c2ccccc2)c1 ZINC000096481264 569400930 /nfs/dbraw/zinc/40/09/30/569400930.db2.gz GCRUSNFIOWKBCB-CVDCTZTESA-N 1 2 449.551 4.355 10 0 IIAELO COc1cccc(C[N@@H+](Cc2nc(C(=O)NC[C@@H]3CCCO3)co2)[C@@H](C)c2ccccc2)c1 ZINC000096481264 569400931 /nfs/dbraw/zinc/40/09/31/569400931.db2.gz GCRUSNFIOWKBCB-CVDCTZTESA-N 1 2 449.551 4.355 10 0 IIAELO O=C(c1ccc(-n2cc[nH+]c2)cc1)N1CC[C@H]2[C@H](CCC(=O)N2CCC2CCCCC2)C1 ZINC000011789784 556355240 /nfs/dbraw/zinc/35/52/40/556355240.db2.gz XYQQPGKRRUBOJZ-VWNXMTODSA-N 1 2 434.584 4.296 10 0 IIAELO Cc1cccc(C(=O)N2CCc3cc(-c4csc(NC(=O)C[NH+]5CCCC5)n4)ccc32)c1 ZINC000013564972 562994347 /nfs/dbraw/zinc/99/43/47/562994347.db2.gz HXFOATAHQNOMEG-UHFFFAOYSA-N 1 2 446.576 4.356 10 0 IIAELO C[NH+]1CCN(C(=O)c2csc(-c3cccc(OCc4ccc(F)cc4F)c3)n2)CC1 ZINC000034717427 568734107 /nfs/dbraw/zinc/73/41/07/568734107.db2.gz FZKDMWWTVVLJSX-UHFFFAOYSA-N 1 2 429.492 4.055 10 0 IIAELO CC[C@@H]1S[C@@H](c2ccc(C(C)(C)C)cc2)N(CC[NH+]2CCN(C(=O)C(C)C)CC2)C1=O ZINC000037264208 569144040 /nfs/dbraw/zinc/14/40/40/569144040.db2.gz MVIYTBVBKUSSAS-URXFXBBRSA-N 1 2 445.673 4.137 10 0 IIAELO CC[C@@H]1S[C@H](c2ccc(C(C)(C)C)cc2)N(CC[NH+]2CCN(C(=O)C(C)C)CC2)C1=O ZINC000037264210 569144047 /nfs/dbraw/zinc/14/40/47/569144047.db2.gz MVIYTBVBKUSSAS-XUZZJYLKSA-N 1 2 445.673 4.137 10 0 IIAELO COc1ccccc1N1CC[NH+](Cc2nc3ccccc3c(NCc3ccc(C)o3)n2)CC1 ZINC000012181673 524556127 /nfs/dbraw/zinc/55/61/27/524556127.db2.gz WVGWACMGZBJABX-UHFFFAOYSA-N 1 2 443.551 4.474 10 0 IIAELO COc1ccc(CN(CC[NH+]2CCOCC2)C(=S)Nc2c(C)cc(C)cc2C)cc1 ZINC000017095597 556659017 /nfs/dbraw/zinc/65/90/17/556659017.db2.gz MIYSJKARBMAPPO-UHFFFAOYSA-N 1 2 427.614 4.152 10 0 IIAELO Cc1ccc(C)c(Cn2c3ccccc3[nH+]c2N2CCC(C(=O)NC[C@H]3CCCO3)CC2)c1 ZINC000021159647 524112571 /nfs/dbraw/zinc/11/25/71/524112571.db2.gz UXBIDKNACYOIDH-HSZRJFAPSA-N 1 2 446.595 4.213 10 0 IIAELO O=C(NCCc1ccco1)c1ccc2cc[nH+]c(N3CCN(c4ccccc4F)CC3)c2c1 ZINC000065002423 556830517 /nfs/dbraw/zinc/83/05/17/556830517.db2.gz WOFGWKMFUMBMIB-UHFFFAOYSA-N 1 2 444.510 4.266 10 0 IIAELO COc1ccc2[nH]c(C[C@@H]3C[C@@H](C(C)C)[C@H](CNC(=O)N4CCOCC4)C=C3C)[nH+]c2c1 ZINC000072320952 291384007 /nfs/dbraw/zinc/38/40/07/291384007.db2.gz CJDBWONADQIXSF-ZJOUEHCJSA-N 1 2 440.588 4.010 10 0 biogenic IIAELO COc1ccccc1-n1nc(CN(C(C)=O)C2CC2)c2c1CC[N@H+](Cc1ccccc1F)C2 ZINC000034768861 555907736 /nfs/dbraw/zinc/90/77/36/555907736.db2.gz SCMULPTUGYHANS-UHFFFAOYSA-N 1 2 448.542 4.089 10 0 IIAELO COc1ccccc1-n1nc(CN(C(C)=O)C2CC2)c2c1CC[N@@H+](Cc1ccccc1F)C2 ZINC000034768861 555907741 /nfs/dbraw/zinc/90/77/41/555907741.db2.gz SCMULPTUGYHANS-UHFFFAOYSA-N 1 2 448.542 4.089 10 0 IIAELO Cc1ccccc1-c1c[nH]nc1C1CCN(C(=O)[C@H]2CCCN(c3cccc[nH+]3)C2)CC1 ZINC000015008145 556482233 /nfs/dbraw/zinc/48/22/33/556482233.db2.gz RHBHRLKQAYGWMI-NRFANRHFSA-N 1 2 429.568 4.403 10 0 IIAELO Cc1ccccc1-c1cn[nH]c1C1CCN(C(=O)[C@H]2CCCN(c3cccc[nH+]3)C2)CC1 ZINC000015008145 556482237 /nfs/dbraw/zinc/48/22/37/556482237.db2.gz RHBHRLKQAYGWMI-NRFANRHFSA-N 1 2 429.568 4.403 10 0 IIAELO Cn1nc(-c2ccc(Cl)cc2)c2cc(C(=O)N3CCN(c4cccc[nH+]4)CC3)sc21 ZINC000006577316 562947567 /nfs/dbraw/zinc/94/75/67/562947567.db2.gz IUJFKVXFMDAMES-UHFFFAOYSA-N 1 2 437.956 4.313 10 0 aggregator IIAELO COC(=O)[C@@H]1C[C@@H](NC(=O)c2ccccc2-c2ccc(C(F)(F)F)cc2)C[N@@H+]1C(C)C ZINC000055041917 569275071 /nfs/dbraw/zinc/27/50/71/569275071.db2.gz SCNRJYNNDWVTAD-XLIONFOSSA-N 1 2 434.458 4.127 10 0 IIAELO COC(=O)[C@@H]1C[C@@H](NC(=O)c2ccccc2-c2ccc(C(F)(F)F)cc2)C[N@H+]1C(C)C ZINC000055041917 569275072 /nfs/dbraw/zinc/27/50/72/569275072.db2.gz SCNRJYNNDWVTAD-XLIONFOSSA-N 1 2 434.458 4.127 10 0 IIAELO O=C(NCC[N@H+]1Cc2ccccc2O[C@H](c2ccccc2)C1)c1cc(=O)c2ccccc2o1 ZINC000012127972 526324758 /nfs/dbraw/zinc/32/47/58/526324758.db2.gz PTFFAHNQTLEDMI-SANMLTNESA-N 1 2 440.499 4.159 10 0 IIAELO O=C(NCC[N@@H+]1Cc2ccccc2O[C@H](c2ccccc2)C1)c1cc(=O)c2ccccc2o1 ZINC000012127972 526324763 /nfs/dbraw/zinc/32/47/63/526324763.db2.gz PTFFAHNQTLEDMI-SANMLTNESA-N 1 2 440.499 4.159 10 0 IIAELO Cc1nonc1C[N@@H+](C)Cc1ccc(OC[C@H]2CCCN(C(=O)c3cccs3)C2)cc1 ZINC000020998808 526701576 /nfs/dbraw/zinc/70/15/76/526701576.db2.gz IVNLDRFLJVNDRR-IBGZPJMESA-N 1 2 440.569 4.003 10 0 IIAELO Cc1nonc1C[N@H+](C)Cc1ccc(OC[C@H]2CCCN(C(=O)c3cccs3)C2)cc1 ZINC000020998808 526701581 /nfs/dbraw/zinc/70/15/81/526701581.db2.gz IVNLDRFLJVNDRR-IBGZPJMESA-N 1 2 440.569 4.003 10 0 IIAELO CC[C@H]1S[C@@H](c2ccc(C(C)(C)C)cc2)N(CC[NH+]2CCN(C(=O)C(C)C)CC2)C1=O ZINC000037264207 569144043 /nfs/dbraw/zinc/14/40/43/569144043.db2.gz MVIYTBVBKUSSAS-QPPBQGQZSA-N 1 2 445.673 4.137 10 0 IIAELO COc1cccc(C[N@H+](Cc2nc(C(=O)NC[C@H]3CCCO3)co2)[C@H](C)c2ccccc2)c1 ZINC000245326560 569503676 /nfs/dbraw/zinc/50/36/76/569503676.db2.gz GCRUSNFIOWKBCB-AUSIDOKSSA-N 1 2 449.551 4.355 10 0 IIAELO COc1cccc(C[N@@H+](Cc2nc(C(=O)NC[C@H]3CCCO3)co2)[C@H](C)c2ccccc2)c1 ZINC000245326560 569503677 /nfs/dbraw/zinc/50/36/77/569503677.db2.gz GCRUSNFIOWKBCB-AUSIDOKSSA-N 1 2 449.551 4.355 10 0 IIAELO COCCN(Cc1[nH+]ccn1Cc1ccc(C(F)(F)F)cc1)C(=O)c1cccc(F)c1 ZINC000035981305 523778577 /nfs/dbraw/zinc/77/85/77/523778577.db2.gz JOAWOSPCPQQRHE-UHFFFAOYSA-N 1 2 435.421 4.378 10 0 IIAELO COc1ccc(C[N@@H+]2CCO[C@H](CN(CC(C)C)C(=O)c3ccc(C)cc3)C2)c(OC)c1 ZINC000034691265 555803710 /nfs/dbraw/zinc/80/37/10/555803710.db2.gz JFKKZLPBIASHII-DEOSSOPVSA-N 1 2 440.584 4.011 10 0 IIAELO COc1ccc(C[N@H+]2CCO[C@H](CN(CC(C)C)C(=O)c3ccc(C)cc3)C2)c(OC)c1 ZINC000034691265 555803713 /nfs/dbraw/zinc/80/37/13/555803713.db2.gz JFKKZLPBIASHII-DEOSSOPVSA-N 1 2 440.584 4.011 10 0 IIAELO COc1cccc(S(=O)(=O)N2CC[NH+]([C@@H](c3ccccc3)c3ccc(C)cc3)CC2)c1 ZINC000023427811 557353933 /nfs/dbraw/zinc/35/39/33/557353933.db2.gz FPGZDBLHUKOZRU-VWLOTQADSA-N 1 2 436.577 4.100 10 0 IIAELO CC(=O)Nc1cc(Cl)ccc1/C=C/C(=O)N1CC[N@@H+](Cc2ccc(F)cc2)C[C@H]1C ZINC000013985934 563014251 /nfs/dbraw/zinc/01/42/51/563014251.db2.gz DUFKTZBQJIHIAQ-VGZDNEPHSA-N 1 2 429.923 4.184 10 0 IIAELO CC(=O)Nc1cc(Cl)ccc1/C=C/C(=O)N1CC[N@H+](Cc2ccc(F)cc2)C[C@H]1C ZINC000013985934 563014252 /nfs/dbraw/zinc/01/42/52/563014252.db2.gz DUFKTZBQJIHIAQ-VGZDNEPHSA-N 1 2 429.923 4.184 10 0 IIAELO COc1ccc(-c2nc(C[NH+]3CCC(C(=O)c4ccc5c(c4)OCCO5)CC3)co2)cc1 ZINC000025153830 563027423 /nfs/dbraw/zinc/02/74/23/563027423.db2.gz NBRHNKQRBPNEIG-UHFFFAOYSA-N 1 2 434.492 4.216 10 0 IIAELO Cc1nc(N2CCN(C(=O)/C=C/c3ccccc3)CC2)c(Cc2cccc(F)c2)c(C)[nH+]1 ZINC000035794771 568923068 /nfs/dbraw/zinc/92/30/68/568923068.db2.gz VMDQQZHGBAZSFA-VAWYXSNFSA-N 1 2 430.527 4.185 10 0 IIAELO CC[C@H]1C[N@H+](CC(=O)NCc2nc(-c3ccccc3)cs2)Cc2cc(OC)ccc2O1 ZINC000012451370 523270710 /nfs/dbraw/zinc/27/07/10/523270710.db2.gz CAUWQDVLXMIFLN-IBGZPJMESA-N 1 2 437.565 4.108 10 0 IIAELO CC[C@H]1C[N@@H+](CC(=O)NCc2nc(-c3ccccc3)cs2)Cc2cc(OC)ccc2O1 ZINC000012451370 523270718 /nfs/dbraw/zinc/27/07/18/523270718.db2.gz CAUWQDVLXMIFLN-IBGZPJMESA-N 1 2 437.565 4.108 10 0 IIAELO Cc1nonc1C[N@@H+](C)Cc1ccc(OC[C@@H]2CCCN(C(=O)c3cccs3)C2)cc1 ZINC000020998806 526701476 /nfs/dbraw/zinc/70/14/76/526701476.db2.gz IVNLDRFLJVNDRR-LJQANCHMSA-N 1 2 440.569 4.003 10 0 IIAELO Cc1nonc1C[N@H+](C)Cc1ccc(OC[C@@H]2CCCN(C(=O)c3cccs3)C2)cc1 ZINC000020998806 526701481 /nfs/dbraw/zinc/70/14/81/526701481.db2.gz IVNLDRFLJVNDRR-LJQANCHMSA-N 1 2 440.569 4.003 10 0 IIAELO CC(=O)c1ccc(NC(=S)N(CCC[NH+]2CCOCC2)Cc2ccccc2Cl)cc1 ZINC000020310887 557007480 /nfs/dbraw/zinc/00/74/80/557007480.db2.gz ITXKZCQBHJVLDH-UHFFFAOYSA-N 1 2 446.016 4.464 10 0 IIAELO Cc1oc(-c2ccc(C(F)(F)F)cc2)nc1C[N@@H+](Cc1ccccn1)C[C@@H]1CCC(=O)N1 ZINC000095545406 563180749 /nfs/dbraw/zinc/18/07/49/563180749.db2.gz GVQZNPWUGLLQCC-IBGZPJMESA-N 1 2 444.457 4.345 10 0 IIAELO Cc1oc(-c2ccc(C(F)(F)F)cc2)nc1C[N@H+](Cc1ccccn1)C[C@@H]1CCC(=O)N1 ZINC000095545406 563180750 /nfs/dbraw/zinc/18/07/50/563180750.db2.gz GVQZNPWUGLLQCC-IBGZPJMESA-N 1 2 444.457 4.345 10 0 IIAELO CCNC(=O)N1CCN(c2nc(C3CC3)[nH+]c(CC)c2Cc2cccc(Cl)c2)CC1 ZINC000096316763 569392929 /nfs/dbraw/zinc/39/29/29/569392929.db2.gz FXNRRRDPRIFTEU-UHFFFAOYSA-N 1 2 427.980 4.012 10 0 IIAELO COc1ccc(C[N@@H+]2CCCC[C@H]2C(=O)Nc2ccc(-n3nc(C)cc3C)cc2)cc1O ZINC000012478881 524026872 /nfs/dbraw/zinc/02/68/72/524026872.db2.gz VSOFATLALCCFGX-QFIPXVFZSA-N 1 2 434.540 4.197 10 0 IIAELO COc1ccc(C[N@H+]2CCCC[C@H]2C(=O)Nc2ccc(-n3nc(C)cc3C)cc2)cc1O ZINC000012478881 524026874 /nfs/dbraw/zinc/02/68/74/524026874.db2.gz VSOFATLALCCFGX-QFIPXVFZSA-N 1 2 434.540 4.197 10 0 IIAELO COc1ccccc1CN(CC[NH+]1CCOCC1)C(=O)Nc1cccc(C(F)(F)F)c1 ZINC000020274837 557004957 /nfs/dbraw/zinc/00/49/57/557004957.db2.gz IQMUAXYIFASLRP-UHFFFAOYSA-N 1 2 437.462 4.080 10 0 IIAELO CNC(=O)[C@@H]1C[C@H](Sc2nc3ccccc3[nH]2)C[N@@H+]1Cc1ccccc1C(F)(F)F ZINC000052596043 563140806 /nfs/dbraw/zinc/14/08/06/563140806.db2.gz IHKWJOVWZCMHLH-KSSFIOAISA-N 1 2 434.487 4.063 10 0 IIAELO CNC(=O)[C@@H]1C[C@H](Sc2nc3ccccc3[nH]2)C[N@H+]1Cc1ccccc1C(F)(F)F ZINC000052596043 563140807 /nfs/dbraw/zinc/14/08/07/563140807.db2.gz IHKWJOVWZCMHLH-KSSFIOAISA-N 1 2 434.487 4.063 10 0 IIAELO CCOCCCNc1nc2ccccc2c2nc(CCn3c(C)[nH+]c4ccccc43)nn21 ZINC000009673566 569558894 /nfs/dbraw/zinc/55/88/94/569558894.db2.gz OTFVARWTDWTNAV-UHFFFAOYSA-N 1 2 429.528 4.017 10 0 IIAELO Cc1ccc2cc3cc(C(=O)NCC[NH+]4CCN(c5ccccc5F)CC4)sc3nc2c1 ZINC000020854533 526233767 /nfs/dbraw/zinc/23/37/67/526233767.db2.gz QSIMKQUXFDFETG-UHFFFAOYSA-N 1 2 448.567 4.449 10 0 IIAELO CC[C@H]1S[C@H](c2ccc(C(C)(C)C)cc2)N(CC[NH+]2CCN(C(=O)C(C)C)CC2)C1=O ZINC000037264209 569144032 /nfs/dbraw/zinc/14/40/32/569144032.db2.gz MVIYTBVBKUSSAS-ZJSXRUAMSA-N 1 2 445.673 4.137 10 0 IIAELO COc1cccc(C[N@H+](Cc2nc(C(=O)NC[C@@H]3CCCO3)co2)[C@H](C)c2ccccc2)c1 ZINC000096481267 569400946 /nfs/dbraw/zinc/40/09/46/569400946.db2.gz GCRUSNFIOWKBCB-XXBNENTESA-N 1 2 449.551 4.355 10 0 IIAELO COc1cccc(C[N@@H+](Cc2nc(C(=O)NC[C@@H]3CCCO3)co2)[C@H](C)c2ccccc2)c1 ZINC000096481267 569400947 /nfs/dbraw/zinc/40/09/47/569400947.db2.gz GCRUSNFIOWKBCB-XXBNENTESA-N 1 2 449.551 4.355 10 0 IIAELO COc1cccc(S(=O)(=O)N2CC[NH+]([C@H](c3ccccc3)c3ccc(C)cc3)CC2)c1 ZINC000023427813 557353918 /nfs/dbraw/zinc/35/39/18/557353918.db2.gz FPGZDBLHUKOZRU-RUZDIDTESA-N 1 2 436.577 4.100 10 0 IIAELO COC(=O)[C@@H]1C[C@@H](NC(=O)c2ccccc2-c2ccccc2)C[N@@H+]1CCCc1ccccc1 ZINC000055099949 569288882 /nfs/dbraw/zinc/28/88/82/569288882.db2.gz VJHAENPPSHAGRT-BVAGGSTKSA-N 1 2 442.559 4.332 10 0 IIAELO COC(=O)[C@@H]1C[C@@H](NC(=O)c2ccccc2-c2ccccc2)C[N@H+]1CCCc1ccccc1 ZINC000055099949 569288883 /nfs/dbraw/zinc/28/88/83/569288883.db2.gz VJHAENPPSHAGRT-BVAGGSTKSA-N 1 2 442.559 4.332 10 0 IIAELO COc1ccc(C(=O)N2CCC[C@]3(C2)Nc2ccccc2NC3=[NH+]C2CCCC2)c(OC)c1 ZINC000065259968 556512401 /nfs/dbraw/zinc/51/24/01/556512401.db2.gz XBNOVJJOHJOLFY-AREMUKBSSA-N 1 2 448.567 4.367 10 0 IIAELO COc1ccccc1CN(CC[NH+]1CCOCC1)C(=O)Nc1ccc(Cl)c(Cl)c1 ZINC000020274833 557005012 /nfs/dbraw/zinc/00/50/12/557005012.db2.gz XMCVLIOTECZIKU-UHFFFAOYSA-N 1 2 438.355 4.368 10 0 IIAELO Cc1ccccc1-c1c[nH]nc1C1CCN(C(=O)[C@@H]2CCCN(c3cccc[nH+]3)C2)CC1 ZINC000015008143 556482342 /nfs/dbraw/zinc/48/23/42/556482342.db2.gz RHBHRLKQAYGWMI-OAQYLSRUSA-N 1 2 429.568 4.403 10 0 IIAELO Cc1ccccc1-c1cn[nH]c1C1CCN(C(=O)[C@@H]2CCCN(c3cccc[nH+]3)C2)CC1 ZINC000015008143 556482344 /nfs/dbraw/zinc/48/23/44/556482344.db2.gz RHBHRLKQAYGWMI-OAQYLSRUSA-N 1 2 429.568 4.403 10 0 IIAELO C[NH+]1CCN([C@H](CNc2nc(-c3cccnc3)nc3ccccc32)c2cccs2)CC1 ZINC000022919528 557046653 /nfs/dbraw/zinc/04/66/53/557046653.db2.gz HUGYZANTNTXAAM-OAQYLSRUSA-N 1 2 430.581 4.154 10 0 IIAELO C[NH+]1CCN([C@@H](CNc2nc(-c3cccnc3)nc3ccccc32)c2cccs2)CC1 ZINC000022919522 557046740 /nfs/dbraw/zinc/04/67/40/557046740.db2.gz HUGYZANTNTXAAM-NRFANRHFSA-N 1 2 430.581 4.154 10 0 IIAELO Cc1ccc(CNC(=O)CCC(=O)Nc2ccc3[nH+]c(N4CCCCC4)cc(C)c3c2)o1 ZINC000009598010 132322829 /nfs/dbraw/zinc/32/28/29/132322829.db2.gz VKGKMQUMENMYBM-UHFFFAOYSA-N 1 2 434.540 4.470 10 0 IIAELO COc1ccc(CN(CC[NH+]2CCOCC2)C(=S)Nc2ccc(C)c(Cl)c2)cc1 ZINC000017098721 556663523 /nfs/dbraw/zinc/66/35/23/556663523.db2.gz LFEFMDKKFCRDAA-UHFFFAOYSA-N 1 2 434.005 4.188 10 0 IIAELO COc1cccc(C[NH+]2CCN(Cc3nc(Cc4cccc(C(F)(F)F)c4)no3)CC2)c1 ZINC000019853677 556931211 /nfs/dbraw/zinc/93/12/11/556931211.db2.gz XUYTULGSHCDJJJ-UHFFFAOYSA-N 1 2 446.473 4.006 10 0 IIAELO COc1cccc(C[N@H+](Cc2nc(C(=O)NC[C@H]3CCCO3)co2)[C@@H](C)c2ccccc2)c1 ZINC000169680543 568992045 /nfs/dbraw/zinc/99/20/45/568992045.db2.gz GCRUSNFIOWKBCB-WMZHIEFXSA-N 1 2 449.551 4.355 10 0 IIAELO COc1cccc(C[N@@H+](Cc2nc(C(=O)NC[C@H]3CCCO3)co2)[C@@H](C)c2ccccc2)c1 ZINC000169680543 568992047 /nfs/dbraw/zinc/99/20/47/568992047.db2.gz GCRUSNFIOWKBCB-WMZHIEFXSA-N 1 2 449.551 4.355 10 0 IIAELO CCOc1ccccc1CN(CCC[NH+]1CCOCC1)C(=S)Nc1ccc(F)cc1 ZINC000020190127 521477721 /nfs/dbraw/zinc/47/77/21/521477721.db2.gz CZPBFSVKRVGSLI-UHFFFAOYSA-N 1 2 431.577 4.146 10 0 IIAELO COc1ccccc1CCNC(=O)c1ccc(C[NH+]2CCN(c3ccc(C)c(C)c3)CC2)o1 ZINC000034682347 556580676 /nfs/dbraw/zinc/58/06/76/556580676.db2.gz ASADIEDARQXURA-UHFFFAOYSA-N 1 2 447.579 4.200 10 0 IIAELO CC(C)[C@H]([NH2+]Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1)C(=O)OCc1ccccc1 ZINC000059624530 568789982 /nfs/dbraw/zinc/78/99/82/568789982.db2.gz LNQMWQPHRJGJQL-DEOSSOPVSA-N 1 2 441.535 4.391 10 0 in-vitro IIAELO O=C(CCC1CCN(C(=O)c2ccccc2-c2[nH]cc[nH+]2)CC1)NCc1ccc(F)cc1 ZINC000012446896 526408306 /nfs/dbraw/zinc/40/83/06/526408306.db2.gz LGALCKYPGWACSX-UHFFFAOYSA-N 1 2 434.515 4.165 10 0 IIAELO COc1ccc(C(=O)N2CCC[C@@]3(C2)Nc2ccccc2NC3=[NH+]C2CCCC2)c(OC)c1 ZINC000065259969 556512312 /nfs/dbraw/zinc/51/23/12/556512312.db2.gz XBNOVJJOHJOLFY-SANMLTNESA-N 1 2 448.567 4.367 10 0 IIAELO CCN1c2ncc(CCOc3cc[nH+]c4ccccc43)cc2C(=O)N(C)c2cccnc21 ZINC000033503738 563084523 /nfs/dbraw/zinc/08/45/23/563084523.db2.gz CXLYMYOLZVDOON-UHFFFAOYSA-N 1 2 425.492 4.394 10 0 IIAELO CC[C@@H]1C[N@H+](CC(=O)NCc2nc(-c3ccccc3)cs2)Cc2cc(OC)ccc2O1 ZINC000012451367 523435253 /nfs/dbraw/zinc/43/52/53/523435253.db2.gz CAUWQDVLXMIFLN-LJQANCHMSA-N 1 2 437.565 4.108 10 0 IIAELO CC[C@@H]1C[N@@H+](CC(=O)NCc2nc(-c3ccccc3)cs2)Cc2cc(OC)ccc2O1 ZINC000012451367 523435268 /nfs/dbraw/zinc/43/52/68/523435268.db2.gz CAUWQDVLXMIFLN-LJQANCHMSA-N 1 2 437.565 4.108 10 0 IIAELO Cc1ccc(C)c(Cc2c(C)[nH+]c(C)nc2N2CCN(C(=O)COc3ccccc3)CC2)c1 ZINC000035887437 524110686 /nfs/dbraw/zinc/11/06/86/524110686.db2.gz FZSVPKBKEHICQF-UHFFFAOYSA-N 1 2 444.579 4.029 10 0 IIAELO COc1ccc(C[N@@H+]2CCCC[C@@H]2C(=O)Nc2ccc(-n3nc(C)cc3C)cc2)cc1O ZINC000012478875 524025891 /nfs/dbraw/zinc/02/58/91/524025891.db2.gz VSOFATLALCCFGX-JOCHJYFZSA-N 1 2 434.540 4.197 10 0 IIAELO COc1ccc(C[N@H+]2CCCC[C@@H]2C(=O)Nc2ccc(-n3nc(C)cc3C)cc2)cc1O ZINC000012478875 524025892 /nfs/dbraw/zinc/02/58/92/524025892.db2.gz VSOFATLALCCFGX-JOCHJYFZSA-N 1 2 434.540 4.197 10 0 IIAELO O=C(NCC[N@H+]1Cc2ccccc2O[C@@H](c2ccccc2)C1)c1cc(=O)c2ccccc2o1 ZINC000012127979 526325100 /nfs/dbraw/zinc/32/51/00/526325100.db2.gz PTFFAHNQTLEDMI-AREMUKBSSA-N 1 2 440.499 4.159 10 0 IIAELO O=C(NCC[N@@H+]1Cc2ccccc2O[C@@H](c2ccccc2)C1)c1cc(=O)c2ccccc2o1 ZINC000012127979 526325105 /nfs/dbraw/zinc/32/51/05/526325105.db2.gz PTFFAHNQTLEDMI-AREMUKBSSA-N 1 2 440.499 4.159 10 0 IIAELO O=C(Nc1ccc(Cl)c(Cl)c1)N(CC[NH+]1CCOCC1)Cc1ccc(F)cc1 ZINC000020457718 527173481 /nfs/dbraw/zinc/17/34/81/527173481.db2.gz PLWUIAPIIUISIC-UHFFFAOYSA-N 1 2 426.319 4.499 10 0 IIAELO COc1ccc(Cl)cc1NC(=O)C[N@H+](C)Cc1cc(=O)oc2cc3c(cc12)CCC3 ZINC000003384837 569448964 /nfs/dbraw/zinc/44/89/64/569448964.db2.gz DEQGQPHCLQBLGJ-UHFFFAOYSA-N 1 2 426.900 4.014 10 0 IIAELO COc1ccc(Cl)cc1NC(=O)C[N@@H+](C)Cc1cc(=O)oc2cc3c(cc12)CCC3 ZINC000003384837 569448965 /nfs/dbraw/zinc/44/89/65/569448965.db2.gz DEQGQPHCLQBLGJ-UHFFFAOYSA-N 1 2 426.900 4.014 10 0 IIAELO O=C(c1cn2cc(-c3cccc(F)c3)ccc2n1)N1CC[NH+](Cc2ccc(F)cc2)CC1 ZINC000034831015 555912036 /nfs/dbraw/zinc/91/20/36/555912036.db2.gz AESGGYQNZHTHCE-UHFFFAOYSA-N 1 2 432.474 4.238 10 0 IIAELO COc1ccc(CN(CC[NH+]2CCOCC2)C(=S)Nc2c(C)cccc2Cl)cc1 ZINC000020418193 557014768 /nfs/dbraw/zinc/01/47/68/557014768.db2.gz FPLHTJWYEWPRGY-UHFFFAOYSA-N 1 2 434.005 4.188 10 0 IIAELO O[C@](Cc1[nH]cc(CC2(C(F)(F)F)CC2)[nH+]1)(c1ccc(-n2cccn2)cc1)C(F)(F)F ZINC000113976789 569297304 /nfs/dbraw/zinc/29/73/04/569297304.db2.gz UJINBEQCDMOAHM-GOSISDBHSA-N 1 2 444.379 4.473 10 0 IIAELO CCc1cc(N2CCCC2)nc(SCc2cccc(C(=O)NCCc3ccccn3)c2)[nH+]1 ZINC000036028451 523792528 /nfs/dbraw/zinc/79/25/28/523792528.db2.gz IOPQKJQNJJKLOU-UHFFFAOYSA-N 1 2 447.608 4.299 10 0 IIAELO CC(C)CNC(=O)[C@@H](C1CCCC1)[NH+]1CCN(C(=O)c2ccc(-c3ccccc3)cc2)CC1 ZINC000036251464 569586867 /nfs/dbraw/zinc/58/68/67/569586867.db2.gz OLZRVNFXVLSDCJ-AREMUKBSSA-N 1 2 447.623 4.442 10 0 IIAELO CC(C)Cc1nc(-c2cccc(C[NH+]3CCN(C(=O)c4cccc5cc[nH]c54)CC3)c2)no1 ZINC000023444771 557358450 /nfs/dbraw/zinc/35/84/50/557358450.db2.gz FQOSIOWLXKCAQK-UHFFFAOYSA-N 1 2 443.551 4.374 10 0 IIAELO Cc1oc(-c2ccc(C(=O)N3CCCC3)cc2)nc1C[NH+]1CCN(c2ccccc2)CC1 ZINC000015785900 569542851 /nfs/dbraw/zinc/54/28/51/569542851.db2.gz KBMMAXMBIUTVKE-UHFFFAOYSA-N 1 2 430.552 4.208 10 0 IIAELO CC[N@@H+]1CCc2c(sc3nc(C4CC4)nc(N4CCN(c5ccc(F)cc5)CC4)c23)C1 ZINC000035892906 521724721 /nfs/dbraw/zinc/72/47/21/521724721.db2.gz XHFRWOGDILQTGW-UHFFFAOYSA-N 1 2 437.588 4.412 10 0 IIAELO CC[N@H+]1CCc2c(sc3nc(C4CC4)nc(N4CCN(c5ccc(F)cc5)CC4)c23)C1 ZINC000035892906 521724723 /nfs/dbraw/zinc/72/47/23/521724723.db2.gz XHFRWOGDILQTGW-UHFFFAOYSA-N 1 2 437.588 4.412 10 0 IIAELO Cc1ccc(C)c(Cn2c3ccccc3[nH+]c2N2CCC(C(=O)NC[C@@H]3CCCO3)CC2)c1 ZINC000021159643 524112813 /nfs/dbraw/zinc/11/28/13/524112813.db2.gz UXBIDKNACYOIDH-QHCPKHFHSA-N 1 2 446.595 4.213 10 0 IIAELO