smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name N#Cc1ccc2cc1Oc1ccc3c(c1)[C@@H](CCC3)N1CC[C@H]([NH2+]Cc3cncn3C2)C1=O ZINC000013473923 562988578 /nfs/dbraw/zinc/98/85/78/562988578.db2.gz VWNBOOIWICWEPL-BJKOFHAPSA-N 1 2 439.519 3.677 1 30 IHEFLO COc1cc2c(cc1OCCC[NH+]1CCOCC1)Cc1c(-c3ccc(C#N)cc3)n[nH]c1-2 ZINC000028954431 563070074 /nfs/dbraw/zinc/07/00/74/563070074.db2.gz VSCASMLRSQQEQP-UHFFFAOYSA-N 1 2 430.508 3.629 1 30 in-vitro IHEFLO COc1cc2c(cc1OCCC[NH+]1CCOCC1)Cc1c-2n[nH]c1-c1ccc(C#N)cc1 ZINC000028954431 563070075 /nfs/dbraw/zinc/07/00/75/563070075.db2.gz VSCASMLRSQQEQP-UHFFFAOYSA-N 1 2 430.508 3.629 1 30 in-vitro IHEFLO COc1cc(-c2nnc3n2CCCN3Cc2ccc(C#N)cc2)ccc1-n1c[nH+]c(C)c1 ZINC000066103409 563158564 /nfs/dbraw/zinc/15/85/64/563158564.db2.gz PHOWVDRDCYKDMY-UHFFFAOYSA-N 1 2 425.496 3.730 1 30 IHEFLO COc1ccc(C#Cc2ccc3c(c2)[C@H]2[C@H](CC[N@@H+]2Cc2nccs2)[C@H](CO)N3)cc1 ZINC000095664412 563194380 /nfs/dbraw/zinc/19/43/80/563194380.db2.gz CKGJMKHAFYHJJS-JHMXWDHMSA-N 1 2 431.561 3.901 1 30 IHEFLO COc1ccc(C#Cc2ccc3c(c2)[C@H]2[C@H](CC[N@H+]2Cc2nccs2)[C@H](CO)N3)cc1 ZINC000095664412 563194382 /nfs/dbraw/zinc/19/43/82/563194382.db2.gz CKGJMKHAFYHJJS-JHMXWDHMSA-N 1 2 431.561 3.901 1 30 IHEFLO N#CCC(=O)N1CCN(c2cccc3c2ccn3-c2cc[nH+]c(NC3CCCCC3)n2)CC1 ZINC000096173471 563195907 /nfs/dbraw/zinc/19/59/07/563195907.db2.gz PWNHYYNPMDGJIU-UHFFFAOYSA-N 1 2 443.555 3.727 1 30 IHEFLO COc1ccc(CC(=O)N[C@H]([NH+]=C(NC#N)Nc2ccccc2C)C(C)(C)C)cc1OC ZINC000029128895 563075270 /nfs/dbraw/zinc/07/52/70/563075270.db2.gz UBYBLIILTZTSFV-JOCHJYFZSA-N 1 2 437.544 3.582 1 30 IHEFLO COc1cc2[nH+]cn(-c3cc(OCc4ccc(C(N)=O)cc4)c(C#N)s3)c2cc1OC ZINC000040752921 563106130 /nfs/dbraw/zinc/10/61/30/563106130.db2.gz KGBLKCGICNZWOS-UHFFFAOYSA-N 1 2 434.477 3.654 1 30 IHEFLO N#Cc1cc(S(=O)(=O)Nc2ccc(F)cn2)ccc1Oc1ccc(-n2cc[nH+]c2)cc1 ZINC000095584288 563188524 /nfs/dbraw/zinc/18/85/24/563188524.db2.gz ATQAZOFRJFAFNQ-UHFFFAOYSA-N 1 2 435.440 3.871 1 30 IHEFLO COc1ccc(CC(=O)N[C@H]([NH+]=C(NC#N)Nc2ccc(C)cc2)C(C)(C)C)cc1OC ZINC000040955941 563114662 /nfs/dbraw/zinc/11/46/62/563114662.db2.gz ZLQATYRCGGGMDV-JOCHJYFZSA-N 1 2 437.544 3.582 1 30 IHEFLO CCCc1ccc2cc1CN1CCN(Cc3c[nH+]cn3Cc3ccc(C#N)c(c3)O2)CC1=O ZINC000013589243 562996304 /nfs/dbraw/zinc/99/63/04/562996304.db2.gz YGJHSCAJBDJRFY-UHFFFAOYSA-N 1 2 441.535 3.706 1 30 IHEFLO COc1cc2[nH+]cn(-c3cc(OCc4ccccc4C#N)c(C(N)=O)s3)c2cc1OC ZINC000040913877 563111178 /nfs/dbraw/zinc/11/11/78/563111178.db2.gz YEYUQGORXHKMDB-UHFFFAOYSA-N 1 2 434.477 3.654 1 30 IHEFLO COc1cc2[nH+]cn(-c3cc(OCc4cccc(C#N)c4)c(C(N)=O)s3)c2cc1OC ZINC000040915598 563111370 /nfs/dbraw/zinc/11/13/70/563111370.db2.gz QEGCURQNODRWMV-UHFFFAOYSA-N 1 2 434.477 3.654 1 30 IHEFLO N#Cc1ccc(Cn2cncc2C[N@H+]2CCCN(C(=O)c3ccccc3Cl)CC2)cc1 ZINC000066111601 563158840 /nfs/dbraw/zinc/15/88/40/563158840.db2.gz RUFQIXKKZNXLLP-UHFFFAOYSA-N 1 2 433.943 3.805 1 30 IHEFLO N#Cc1ccc(Cn2cncc2C[N@@H+]2CCCN(C(=O)c3ccccc3Cl)CC2)cc1 ZINC000066111601 563158841 /nfs/dbraw/zinc/15/88/41/563158841.db2.gz RUFQIXKKZNXLLP-UHFFFAOYSA-N 1 2 433.943 3.805 1 30 IHEFLO N#Cc1ccc(Cn2c[nH+]cc2CN2CCCN(C(=O)c3ccccc3Cl)CC2)cc1 ZINC000066111601 563158842 /nfs/dbraw/zinc/15/88/42/563158842.db2.gz RUFQIXKKZNXLLP-UHFFFAOYSA-N 1 2 433.943 3.805 1 30 IHEFLO N#Cc1ccc2cc1Oc1ccc3cccc(c3c1)N1CCN(Cc3c[nH+]cn3C2)CC1=O ZINC000053294292 563141725 /nfs/dbraw/zinc/14/17/25/563141725.db2.gz NLKNPWNNYCYNKB-UHFFFAOYSA-N 1 2 435.487 3.911 1 30 IHEFLO Cc1ccccc1COC(=O)N1CCN(Cc2c[nH+]cn2Cc2ccc(C#N)cc2)CC1 ZINC000013444505 562986709 /nfs/dbraw/zinc/98/67/09/562986709.db2.gz XWUNACODWZDLMP-UHFFFAOYSA-N 1 2 429.524 3.566 1 30 IHEFLO COc1ccc(CC(=O)N[C@H]([NH+]=C(NC#N)Nc2cccc(C)c2)C(C)(C)C)cc1OC ZINC000040431071 563103633 /nfs/dbraw/zinc/10/36/33/563103633.db2.gz MKEZAJMPEUOUOT-JOCHJYFZSA-N 1 2 437.544 3.582 1 30 IHEFLO COc1ccc(CC(=O)N[C@@H]([NH+]=C(NC#N)Nc2ccc(C)cc2)C(C)(C)C)cc1OC ZINC000040955938 563114637 /nfs/dbraw/zinc/11/46/37/563114637.db2.gz ZLQATYRCGGGMDV-QFIPXVFZSA-N 1 2 437.544 3.582 1 30 IHEFLO N#Cc1cnc2cnc(NCC[NH+]3CCOCC3)cc2c1NCc1ccc(F)c(Cl)c1 ZINC000028529499 563057356 /nfs/dbraw/zinc/05/73/56/563057356.db2.gz PHRJQBHYYBBVSB-UHFFFAOYSA-N 1 2 440.910 3.650 1 30 IHEFLO N#CCCCn1c2ccccc2[nH+]c1Cn1c2cnccc2n(Cc2ccc(C#N)cc2)c1=O ZINC000028821621 563065468 /nfs/dbraw/zinc/06/54/68/563065468.db2.gz RTTDOVBESLEDBB-UHFFFAOYSA-N 1 2 447.502 3.820 1 30 IHEFLO N#CCCCn1c2ccccc2[nH+]c1CN1c2ccccc2S(=O)(=O)N(C2CC2)C1=O ZINC000028824560 563066149 /nfs/dbraw/zinc/06/61/49/563066149.db2.gz OVLOXLPOWPMMRL-UHFFFAOYSA-N 1 2 435.509 3.633 1 30 IHEFLO COc1cc(OC)c(C(=O)/C=C/c2ccccc2Cl)c(O)c1C[N@H+](C)CCOC(C)=O ZINC000028896985 563068849 /nfs/dbraw/zinc/06/88/49/563068849.db2.gz XIXUOQCMABNEKJ-MDZDMXLPSA-N 1 2 447.915 3.954 1 30 IHEFLO COc1cc(OC)c(C(=O)/C=C/c2ccccc2Cl)c(O)c1C[N@@H+](C)CCOC(C)=O ZINC000028896985 563068850 /nfs/dbraw/zinc/06/88/50/563068850.db2.gz XIXUOQCMABNEKJ-MDZDMXLPSA-N 1 2 447.915 3.954 1 30 IHEFLO N#Cc1cnc2cnc(NCC[NH+]3CCOCC3)cc2c1Nc1ccc(F)c(Cl)c1 ZINC000028529863 563057374 /nfs/dbraw/zinc/05/73/74/563057374.db2.gz IXQLEZDNYJWUTR-UHFFFAOYSA-N 1 2 426.883 3.782 1 30 IHEFLO N#Cc1cc(S(=O)(=O)Nc2nccs2)ccc1Oc1ccc(Cl)cc1C1C[NH2+]C1 ZINC000095583515 563188286 /nfs/dbraw/zinc/18/82/86/563188286.db2.gz XIWMQTJHYADQEU-UHFFFAOYSA-N 1 2 446.941 3.948 1 30 IHEFLO N#Cc1cc(C(=O)c2ccccc2)n2c1ccc1c(OCC[NH+]3CCOCC3)cccc12 ZINC000040952504 563114164 /nfs/dbraw/zinc/11/41/64/563114164.db2.gz GAJAXEXABMVFQH-UHFFFAOYSA-N 1 2 425.488 3.906 1 30 IHEFLO COc1cc(CC(=O)N[C@@H]([NH+]=C(NC#N)Nc2ccccc2C)C(C)(C)C)cc(OC)c1 ZINC000040423695 563102753 /nfs/dbraw/zinc/10/27/53/563102753.db2.gz HJJJATPGUCNMJS-QFIPXVFZSA-N 1 2 437.544 3.582 1 30 IHEFLO C[C@](O)(c1ccc(C(=O)N(C2CC2)C2CC[NH+](CC3(C#N)CC3)CC2)cc1)C(F)(F)F ZINC000040848332 563107786 /nfs/dbraw/zinc/10/77/86/563107786.db2.gz WMPWYZOZCDRMIX-NRFANRHFSA-N 1 2 435.490 3.829 1 30 IHEFLO COc1ccc(C#Cc2ccc3c(c2)[C@H]2[C@H](CC[N@@H+]2Cc2nccs2)[C@@H](CO)N3)cc1 ZINC000095668239 563194335 /nfs/dbraw/zinc/19/43/35/563194335.db2.gz CKGJMKHAFYHJJS-QFZRFWILSA-N 1 2 431.561 3.901 1 30 IHEFLO COc1ccc(C#Cc2ccc3c(c2)[C@H]2[C@H](CC[N@H+]2Cc2nccs2)[C@@H](CO)N3)cc1 ZINC000095668239 563194336 /nfs/dbraw/zinc/19/43/36/563194336.db2.gz CKGJMKHAFYHJJS-QFZRFWILSA-N 1 2 431.561 3.901 1 30 IHEFLO CN1Cc2c[nH+]cn2Cc2ccc(C#N)c(c2)Oc2ccc3c(c2)[C@@H](CC3)N2CC[C@@H]1C2=O ZINC000013473922 562988586 /nfs/dbraw/zinc/98/85/86/562988586.db2.gz KPRXKFKHZVTBIT-DNQXCXABSA-N 1 2 439.519 3.629 1 30 IHEFLO N#Cc1ccc2cc1Oc1ccc3c(c1)[C@@H](CCC3)N1CC[C@@H]([NH2+]Cc3cncn3C2)C1=O ZINC000038306561 563097324 /nfs/dbraw/zinc/09/73/24/563097324.db2.gz VWNBOOIWICWEPL-DNQXCXABSA-N 1 2 439.519 3.677 1 30 in-vivo IHEFLO CS(=O)(=O)c1ccc2nc(NCCc3ccc(NC4=[NH+]CCS4)cc3)sc2c1 ZINC000049032063 563135847 /nfs/dbraw/zinc/13/58/47/563135847.db2.gz UNPSEWVRKIDQLW-UHFFFAOYSA-N 1 2 432.596 3.678 1 30 IHEFLO COC(=O)N(Cc1ccccc1F)[C@H]1Cc2cc(C#N)ccc2N(Cc2c[nH+]cn2C)C1 ZINC000028815942 563064538 /nfs/dbraw/zinc/06/45/38/563064538.db2.gz CQTWCJAQORXQQA-FQEVSTJZSA-N 1 2 433.487 3.631 1 30 IHEFLO O=S(=O)(N=C(O)NC1CCCCC1)c1ccc(OCCCC[NH+]2CCCCC2)cc1 ZINC000084632244 563174712 /nfs/dbraw/zinc/17/47/12/563174712.db2.gz QDUFFSBPMHTIPH-UHFFFAOYSA-N 1 2 437.606 3.857 1 30 IHEFLO N#Cc1ccc(Cn2c[nH+]cc2CN2CCN(C(=O)OCc3ccccc3Cl)CC2)cc1 ZINC000013444516 562986740 /nfs/dbraw/zinc/98/67/40/562986740.db2.gz XRJFAINHZHMKOK-UHFFFAOYSA-N 1 2 449.942 3.911 1 30 IHEFLO COC(=O)N(Cc1ccccc1F)[C@@H]1Cc2cc(C#N)ccc2N(Cc2c[nH+]cn2C)C1 ZINC000028815944 563064569 /nfs/dbraw/zinc/06/45/69/563064569.db2.gz CQTWCJAQORXQQA-HXUWFJFHSA-N 1 2 433.487 3.631 1 30 IHEFLO CC(=O)C[NH+]1CCN(c2ccc(-c3cccc([C@@H](CC(C)C)C(=O)NCC#N)c3)cc2)CC1 ZINC000013525707 562991665 /nfs/dbraw/zinc/99/16/65/562991665.db2.gz VERRQZHHHXASLV-AREMUKBSSA-N 1 2 446.595 3.834 1 30 IHEFLO C[NH+]1CCN(Cc2ccc3c(c2)Cc2c-3n[nH]c2-c2csc(C#CCC(C)(C)O)c2)CC1 ZINC000028641789 563060366 /nfs/dbraw/zinc/06/03/66/563060366.db2.gz XBPAQYJYYHPNMY-UHFFFAOYSA-N 1 2 446.620 3.969 1 30 IHEFLO C[NH+]1CCN(Cc2ccc3c(c2)Cc2c(-c4csc(C#CCC(C)(C)O)c4)n[nH]c2-3)CC1 ZINC000028641789 563060367 /nfs/dbraw/zinc/06/03/67/563060367.db2.gz XBPAQYJYYHPNMY-UHFFFAOYSA-N 1 2 446.620 3.969 1 30 IHEFLO CN1CC[NH+](Cc2ccc3c(c2)Cc2c(-c4csc(C#CCC(C)(C)O)c4)n[nH]c2-3)CC1 ZINC000028641789 563060368 /nfs/dbraw/zinc/06/03/68/563060368.db2.gz XBPAQYJYYHPNMY-UHFFFAOYSA-N 1 2 446.620 3.969 1 30 IHEFLO CN1CC[NH+](Cc2ccc3c(c2)Cc2c-3n[nH]c2-c2csc(C#CCC(C)(C)O)c2)CC1 ZINC000028641789 563060369 /nfs/dbraw/zinc/06/03/69/563060369.db2.gz XBPAQYJYYHPNMY-UHFFFAOYSA-N 1 2 446.620 3.969 1 30 IHEFLO Cc1c[nH]c2nc[nH+]c(N3CCN(C(=NC#N)Nc4cccc(C(C)(C)C)c4)[C@@H](C)C3)c12 ZINC000045254822 563127133 /nfs/dbraw/zinc/12/71/33/563127133.db2.gz KKSNLMSTPZRCCK-KRWDZBQOSA-N 1 2 430.560 3.833 1 30 IHEFLO Cc1c[nH]c2nc[nH+]c(N3CCN(C(=NC#N)Nc4cccc(C(F)(F)F)c4)[C@@H](C)C3)c12 ZINC000045285422 563128193 /nfs/dbraw/zinc/12/81/93/563128193.db2.gz LLTNWTYFGBIZTB-AWEZNQCLSA-N 1 2 442.449 3.554 1 30 IHEFLO NC(=[NH2+])NC(=O)c1ccc(CSc2ccc(-c3nc4cc([N+](=O)[O-])ccc4[nH]3)cc2)cc1 ZINC000028819119 563065116 /nfs/dbraw/zinc/06/51/16/563065116.db2.gz CMCYLKRJRAREGO-UHFFFAOYSA-N 1 2 446.492 3.844 1 30 IHEFLO O=C1/C(=N\NC(=S)Nc2ccc(Cl)cc2)c2cc(F)ccc2N1C[NH+]1CCCCC1 ZINC000028651520 563061185 /nfs/dbraw/zinc/06/11/85/563061185.db2.gz QPDXQNYQLSSDJT-PLRJNAJWSA-N 1 2 445.951 3.960 1 30 IHEFLO CCN=C1NC(=Cc2ccc(-n3c[nH+]c(C)c3)c(OC)c2)C(=O)N1Cc1ccc(F)cc1 ZINC000058591759 563145521 /nfs/dbraw/zinc/14/55/21/563145521.db2.gz DJABFSKRSPBFDM-JAIQZWGSSA-N 1 2 433.487 3.677 1 30 IHEFLO COc1cc(CC(=O)N[C@H]([NH+]=C(NC#N)Nc2ccccc2C)C(C)(C)C)cc(OC)c1 ZINC000040423696 563102785 /nfs/dbraw/zinc/10/27/85/563102785.db2.gz HJJJATPGUCNMJS-JOCHJYFZSA-N 1 2 437.544 3.582 1 30 IHEFLO Cc1ccc(NC(=S)N/N=C2/c3cc(F)ccc3N(C[NH+]3CCCCC3)C2=O)cc1 ZINC000028651513 563061191 /nfs/dbraw/zinc/06/11/91/563061191.db2.gz NCKBKULASODAEM-QQTULTPQSA-N 1 2 425.533 3.615 1 30 IHEFLO Cn1c[nH+]cc1CN1C[C@H](N(Cc2ccccc2F)C(=O)C2CC2)Cc2cc(C#N)ccc21 ZINC000028815959 563064488 /nfs/dbraw/zinc/06/44/88/563064488.db2.gz UFGHZDGAWDVWTO-JOCHJYFZSA-N 1 2 443.526 3.801 1 30 IHEFLO Cn1c[nH+]cc1CN1C[C@@H](N(Cc2ccccc2F)C(=O)C2CC2)Cc2cc(C#N)ccc21 ZINC000028815957 563064551 /nfs/dbraw/zinc/06/45/51/563064551.db2.gz UFGHZDGAWDVWTO-QFIPXVFZSA-N 1 2 443.526 3.801 1 30 IHEFLO COc1cc2ncc(C#N)c(N[C@@H]3C[C@H]3c3ccccc3)c2cc1OCC[NH+]1CCOCC1 ZINC000028952909 563069913 /nfs/dbraw/zinc/06/99/13/563069913.db2.gz SIMNHPGTUXYIRW-NZQKXSOJSA-N 1 2 444.535 3.794 1 30 IHEFLO N#Cc1cnc2cc(OCC[NH+]3CCOCC3)c(O)cc2c1Nc1nc2ccccc2s1 ZINC000040425297 563103086 /nfs/dbraw/zinc/10/30/86/563103086.db2.gz UMOXVCOPICYUNX-UHFFFAOYSA-N 1 2 447.520 3.876 1 30 IHEFLO N#Cc1cnc2cnc(NCC[NH+]3CCOCC3)cc2c1Nc1ccc(Cl)cc1F ZINC000028529952 563057453 /nfs/dbraw/zinc/05/74/53/563057453.db2.gz ZOTLLXOPUCFGEY-UHFFFAOYSA-N 1 2 426.883 3.782 1 30 IHEFLO COc1ccc(CC(=O)N[C@@H]([NH+]=C(NC#N)Nc2ccccc2C)C(C)(C)C)cc1OC ZINC000029128894 563075336 /nfs/dbraw/zinc/07/53/36/563075336.db2.gz UBYBLIILTZTSFV-QFIPXVFZSA-N 1 2 437.544 3.582 1 30 IHEFLO Cc1cccc(COC(=O)N2CCN(Cc3c[nH+]cn3Cc3ccc(C#N)cc3)CC2)c1 ZINC000013444509 562986691 /nfs/dbraw/zinc/98/66/91/562986691.db2.gz ODNODBYULJCPOM-UHFFFAOYSA-N 1 2 429.524 3.566 1 30 IHEFLO COc1ccc(C#CC[NH+](C)C)cc1-c1n[nH]c2nc(Nc3ccc(F)cc3F)ncc21 ZINC000028566340 563058308 /nfs/dbraw/zinc/05/83/08/563058308.db2.gz PKVMYXJWXRFRCY-UHFFFAOYSA-N 1 2 434.450 3.963 1 30 IHEFLO N#Cc1ccc(Nc2[nH+]cnc3c2c(-c2ccc(Cl)cc2)cn3[C@@H]2OC[C@@H](O)[C@H]2O)cc1 ZINC000013674251 563000273 /nfs/dbraw/zinc/00/02/73/563000273.db2.gz GZFKXUDHQZUPOS-KKLQWCBXSA-N 1 2 447.882 3.618 1 30 IHEFLO CC(=O)C[NH+]1CCN(c2ccc(-c3cccc([C@H](CC(C)C)C(=O)NCC#N)c3)cc2)CC1 ZINC000027197120 563040503 /nfs/dbraw/zinc/04/05/03/563040503.db2.gz VERRQZHHHXASLV-SANMLTNESA-N 1 2 446.595 3.834 1 30 IHEFLO COc1ccc(CC(=O)N[C@@H]([NH+]=C(NC#N)Nc2cccc(C)c2)C(C)(C)C)cc1OC ZINC000040431069 563103627 /nfs/dbraw/zinc/10/36/27/563103627.db2.gz MKEZAJMPEUOUOT-QFIPXVFZSA-N 1 2 437.544 3.582 1 30 IHEFLO N#CC(CCSC(=S)N1CC[NH+](CCO)CC1)(c1ccccc1)c1ccccc1 ZINC000040567663 563105046 /nfs/dbraw/zinc/10/50/46/563105046.db2.gz BPQZCNHUJIJGEI-UHFFFAOYSA-N 1 2 425.623 3.514 1 30 IHEFLO