smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C#CC[NH+]1CCC(CS(=O)(=O)c2ccc(Oc3ccccc3)cc2)(C(=O)NO)CC1 ZINC000013674618 563000387 /nfs/dbraw/zinc/00/03/87/563000387.db2.gz PRJCFROAJDAXAD-UHFFFAOYSA-N 1 2 428.510 2.473 1 30 IEEFLO C#CC[N@H+]1C[C@@H](NC(=O)c2ccc(Cc3c(C)[nH]c4ccccc43)cc2)[C@@H](C(=O)NO)C1 ZINC000029127447 563074970 /nfs/dbraw/zinc/07/49/70/563074970.db2.gz UCBHULDBBSNWOP-JTHBVZDNSA-N 1 2 430.508 2.236 1 30 IEEFLO C#CC[N@@H+]1C[C@@H](NC(=O)c2ccc(Cc3c(C)[nH]c4ccccc43)cc2)[C@@H](C(=O)NO)C1 ZINC000029127447 563074972 /nfs/dbraw/zinc/07/49/72/563074972.db2.gz UCBHULDBBSNWOP-JTHBVZDNSA-N 1 2 430.508 2.236 1 30 IEEFLO N#Cc1ccc(C[NH+]2CCN(C[C@](O)(Cn3cncn3)c3ccc(F)cc3F)CC2)cc1 ZINC000040556659 563104602 /nfs/dbraw/zinc/10/46/02/563104602.db2.gz ARVJBLPDLBXEOT-QHCPKHFHSA-N 1 2 438.482 2.134 1 30 IEEFLO N#Cc1ccc(CN2CC[NH+](C[C@](O)(Cn3cncn3)c3ccc(F)cc3F)CC2)cc1 ZINC000040556659 563104603 /nfs/dbraw/zinc/10/46/03/563104603.db2.gz ARVJBLPDLBXEOT-QHCPKHFHSA-N 1 2 438.482 2.134 1 30 IEEFLO O=C(NO)c1cnc(N2CC[NH+]([C@H](/C=C/c3ccc(-c4ccccc4)cc3)CO)CC2)nc1 ZINC000045375346 563133719 /nfs/dbraw/zinc/13/37/19/563133719.db2.gz YNDXKTMBUARZGX-OXHGWOFKSA-N 1 2 445.523 2.459 1 30 IEEFLO CC(C)(C)O/N=C1/C[C@H](C(=O)NO)N(S(=O)(=O)c2ccc(Oc3cc[nH+]cc3)cc2)C1 ZINC000027618063 563044421 /nfs/dbraw/zinc/04/44/21/563044421.db2.gz BUOKQWSUTKFXOW-NLKUQUHMSA-N 1 2 448.501 2.313 1 30 IEEFLO N#CCC(=O)N1CCN(c2cccc3c2ccn3-c2cc[nH+]c(N[C@H]3CC[C@@H](O)C3)n2)CC1 ZINC000096173492 563195863 /nfs/dbraw/zinc/19/58/63/563195863.db2.gz VGGGGLJNKBHGSZ-ZWKOTPCHSA-N 1 2 445.527 2.308 1 30 IEEFLO N#CCC(=O)N1CCN(c2cccc3c2ccn3-c2cc[nH+]c(N[C@@H]3CC[C@@H](O)C3)n2)CC1 ZINC000096173495 563195990 /nfs/dbraw/zinc/19/59/90/563195990.db2.gz VGGGGLJNKBHGSZ-QZTJIDSGSA-N 1 2 445.527 2.308 1 30 IEEFLO CC#CCOc1ccc(S(=O)(=O)C2(C(=O)NO)CC[NH+](Cc3ccccc3)CC2)cc1 ZINC000013586043 562995107 /nfs/dbraw/zinc/99/51/07/562995107.db2.gz KRJQQXQOPZJOSC-UHFFFAOYSA-N 1 2 442.537 2.403 1 30 IEEFLO N#CCC(=O)N1CCN(c2cccc3c2ccn3-c2cc[nH+]c(N[C@H]3CC[C@H](O)C3)n2)CC1 ZINC000096173494 563195900 /nfs/dbraw/zinc/19/59/00/563195900.db2.gz VGGGGLJNKBHGSZ-ROUUACIJSA-N 1 2 445.527 2.308 1 30 IEEFLO O=C1Nc2cc(Br)ccc2/C1=C1/Nc2ccccc2/C1=[NH+]\OC[C@H](O)CO ZINC000040430694 563103529 /nfs/dbraw/zinc/10/35/29/563103529.db2.gz BVWCPPBBYIDQHX-VQBLRLLFSA-N 1 2 430.258 2.312 1 30 IEEFLO CN1C=C(C(=O)NCc2ccc(Cl)cc2)C(=O)C2=CC(C[NH+]3CCOCC3)S[C@@H]21 ZINC000052635006 563140818 /nfs/dbraw/zinc/14/08/18/563140818.db2.gz RWCVKXQOEZHROS-UWJYYQICSA-N 1 2 433.961 2.260 1 30 IEEFLO CC#CCOc1cnc(C(=O)Nc2ccc(F)c([C@@]3(C)NC(=[NH2+])OCC3(F)F)c2)cn1 ZINC000095602452 563193096 /nfs/dbraw/zinc/19/30/96/563193096.db2.gz RULHZYOVKRJKJG-LJQANCHMSA-N 1 2 433.390 2.466 1 30 IEEFLO C#CC[N@H+]1C[C@@H](NC(=O)c2ccc(Cc3cc(C)nc4ccccc34)cc2)[C@@H](C(=O)NO)C1 ZINC000028821952 563065554 /nfs/dbraw/zinc/06/55/54/563065554.db2.gz YIIFUMKWGPMPET-LADGPHEKSA-N 1 2 442.519 2.303 1 30 IEEFLO C#CC[N@@H+]1C[C@@H](NC(=O)c2ccc(Cc3cc(C)nc4ccccc34)cc2)[C@@H](C(=O)NO)C1 ZINC000028821952 563065556 /nfs/dbraw/zinc/06/55/56/563065556.db2.gz YIIFUMKWGPMPET-LADGPHEKSA-N 1 2 442.519 2.303 1 30 IEEFLO C=CCNC(=O)[C@](C)(c1ccccc1)N(CCC[NH+]1CCOCC1)C(=O)c1cccnc1 ZINC000028953284 563069892 /nfs/dbraw/zinc/06/98/92/563069892.db2.gz NKGFACRQRGQAEI-VWLOTQADSA-N 1 2 436.556 2.464 1 30 IEEFLO CN(c1ccc2c(c1)C(=NNC(N)=[NH2+])CC2)S(=O)(=O)c1c(Cl)nc2sccn21 ZINC000045287521 563128478 /nfs/dbraw/zinc/12/84/78/563128478.db2.gz FXYAFKGOGVUHNE-CIAFOILYSA-N 1 2 437.938 2.008 1 30 IEEFLO CCO/N=C1/CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3[C@@H](C)COC)C[C@@]1(C)[NH3+] ZINC000045301515 563129224 /nfs/dbraw/zinc/12/92/24/563129224.db2.gz AJRDZROBNGPJBY-BBKONAMMSA-N 1 2 448.495 2.366 1 30 IEEFLO CN1C(=O)C(=Cc2ccc3c(c2)OCO3)NC1=NCC[NH+]=Cc1ccc2c(c1)OCCO2 ZINC000049045328 563136568 /nfs/dbraw/zinc/13/65/68/563136568.db2.gz UBZKQJNEULNQDI-IDIIENHSSA-N 1 2 434.452 2.064 1 30 IEEFLO Nc1ncnc(C#Cc2ccc(N3CCOCC3)nc2)c1C[N@@H+]1CCc2ccccc2C1 ZINC000013475470 562988862 /nfs/dbraw/zinc/98/88/62/562988862.db2.gz NXJJOULXVRVNNK-UHFFFAOYSA-N 1 2 426.524 2.249 1 30 IEEFLO Nc1ncnc(C#Cc2ccc(N3CCOCC3)nc2)c1C[N@H+]1CCc2ccccc2C1 ZINC000013475470 562988863 /nfs/dbraw/zinc/98/88/63/562988863.db2.gz NXJJOULXVRVNNK-UHFFFAOYSA-N 1 2 426.524 2.249 1 30 IEEFLO C#CCOc1ccc(S(=O)(=O)C2(C(=O)NO)CC[NH+](Cc3ccccc3)CC2)cc1 ZINC000013586045 562995244 /nfs/dbraw/zinc/99/52/44/562995244.db2.gz XAUUSUAZNMIGRK-UHFFFAOYSA-N 1 2 428.510 2.013 1 30 IEEFLO CN1C=C(C(=O)NCc2ccc(Cl)cc2)C(=O)C2=CC(C[NH+]3CCOCC3)S[C@@H]21 ZINC000052635005 563140824 /nfs/dbraw/zinc/14/08/24/563140824.db2.gz RWCVKXQOEZHROS-UTKZUKDTSA-N 1 2 433.961 2.260 1 30 IEEFLO O=C1Nc2cc(Br)ccc2/C1=C1/Nc2ccccc2/C1=[NH+]\OC[C@@H](O)CO ZINC000040430696 563103505 /nfs/dbraw/zinc/10/35/05/563103505.db2.gz BVWCPPBBYIDQHX-LSGPFPFOSA-N 1 2 430.258 2.312 1 30 IEEFLO O=C(NO)c1cnc(N2CC[NH+]([C@@H](/C=C/c3ccc(-c4ccccc4)cc3)CO)CC2)nc1 ZINC000045375343 563133722 /nfs/dbraw/zinc/13/37/22/563133722.db2.gz YNDXKTMBUARZGX-HDFUYHJRSA-N 1 2 445.523 2.459 1 30 IEEFLO CC(=O)NC[C@H]1CN(c2ccc(N3CC[NH+](Cc4ccc(C#N)o4)CC3)c(F)c2)C(=O)O1 ZINC000028526181 563056847 /nfs/dbraw/zinc/05/68/47/563056847.db2.gz GGOBOJAEHIPWMV-IBGZPJMESA-N 1 2 441.463 2.074 1 30 IEEFLO CC(C)S(=O)(=O)n1c2ccncc2n(Cc2[nH+]c3ccccc3n2CCCC#N)c1=O ZINC000028821622 563065466 /nfs/dbraw/zinc/06/54/66/563065466.db2.gz LURRDOOCNMDCML-UHFFFAOYSA-N 1 2 438.513 2.486 1 30 IEEFLO O=C(N[C@@H]1CCOC[C@@H]1C(=O)NO)c1ccc(Cc2c(C3CC3)[nH+]c3ccccn32)cc1 ZINC000029127200 563074804 /nfs/dbraw/zinc/07/48/04/563074804.db2.gz FPQFSGNFLIZLQV-RBUKOAKNSA-N 1 2 434.496 2.443 1 30 IEEFLO CN1C=C(C(=O)NCc2ccc(Cl)cc2)C(=O)C2=CC(C[NH+]3CCOCC3)S[C@H]21 ZINC000058503136 563143682 /nfs/dbraw/zinc/14/36/82/563143682.db2.gz RWCVKXQOEZHROS-LAUBAEHRSA-N 1 2 433.961 2.260 1 30 IEEFLO N#CCC(=O)N1CCN(c2cccc3c2ccn3-c2cc[nH+]c(N[C@@H]3CC[C@H](O)C3)n2)CC1 ZINC000096173493 563195888 /nfs/dbraw/zinc/19/58/88/563195888.db2.gz VGGGGLJNKBHGSZ-MSOLQXFVSA-N 1 2 445.527 2.308 1 30 IEEFLO COc1ccc(S(=O)(=O)C2(C(=O)NO)CC[NH+](CCCOc3ccccc3)CC2)cc1 ZINC000013521048 562991194 /nfs/dbraw/zinc/99/11/94/562991194.db2.gz FBLQAKOTTHGGBJ-UHFFFAOYSA-N 1 2 448.541 2.278 1 30 IEEFLO COc1ccc(C[NH+]2CCC(C(=O)NO)(S(=O)(=O)c3ccc(OC)cc3)CC2)cc1 ZINC000013521030 562991200 /nfs/dbraw/zinc/99/12/00/562991200.db2.gz KLYIBVBIKFMTRO-UHFFFAOYSA-N 1 2 434.514 2.018 1 30 IEEFLO N#C[C@@]1(NC(=O)[C@@H](CC(=O)N2CCOCC2)CC2CCCCC2)CC[N@H+](CC2CC2)C1 ZINC000013918411 563014053 /nfs/dbraw/zinc/01/40/53/563014053.db2.gz BPQMLXHICRTFEQ-QPPBQGQZSA-N 1 2 430.593 2.316 1 30 IEEFLO N#C[C@@]1(NC(=O)[C@@H](CC(=O)N2CCOCC2)CC2CCCCC2)CC[N@@H+](CC2CC2)C1 ZINC000013918411 563014055 /nfs/dbraw/zinc/01/40/55/563014055.db2.gz BPQMLXHICRTFEQ-QPPBQGQZSA-N 1 2 430.593 2.316 1 30 IEEFLO CCO/N=C1/CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3[C@@H](C)COC)C[C@]1(C)[NH3+] ZINC000045301517 563129305 /nfs/dbraw/zinc/12/93/05/563129305.db2.gz AJRDZROBNGPJBY-WAVONQRYSA-N 1 2 448.495 2.366 1 30 IEEFLO Cc1cc(Nc2nc(N3CCN(C(=O)c4ccc(C#N)cc4)CC3)[nH+]n3cccc23)n[nH]1 ZINC000066105067 563158758 /nfs/dbraw/zinc/15/87/58/563158758.db2.gz ZAKOKIKZDMKTLC-UHFFFAOYSA-N 1 2 427.472 2.339 1 30 IEEFLO COc1ccc(S(=O)(=O)C2(C(=O)NO)CC[NH+](Cc3cccc(OC)c3)CC2)cc1 ZINC000013520956 562991189 /nfs/dbraw/zinc/99/11/89/562991189.db2.gz LCQNQVIUMDNDJS-UHFFFAOYSA-N 1 2 434.514 2.018 1 30 IEEFLO COc1ccc(CC[NH+]2CCC(C(=O)NO)(S(=O)(=O)c3ccc(OC)cc3)CC2)cc1 ZINC000013521035 562991268 /nfs/dbraw/zinc/99/12/68/562991268.db2.gz VUXKPYYMTYYYCJ-UHFFFAOYSA-N 1 2 448.541 2.060 1 30 IEEFLO CSC[C@H](NC(=O)c1cc(C[NH2+]C[C@@H]([NH3+])CS)ccc1-c1ccccc1)C(=O)[O-] ZINC000026817875 563036861 /nfs/dbraw/zinc/03/68/61/563036861.db2.gz DJVTZQIKKLGURV-APWZRJJASA-N 1 2 433.599 2.246 1 30 IEEFLO CC#CCOc1ccc(S(=O)(=O)CC2(C(=O)NO)CCN(c3cccc[nH+]3)CC2)cc1 ZINC000028816884 563064578 /nfs/dbraw/zinc/06/45/78/563064578.db2.gz WHUGMPJJQOVPAC-UHFFFAOYSA-N 1 2 443.525 2.050 1 30 IEEFLO Cc1cc(Nc2nc(N3CCN(C(=O)c4ccccc4C#N)CC3)[nH+]n3cccc23)n[nH]1 ZINC000066105066 563158764 /nfs/dbraw/zinc/15/87/64/563158764.db2.gz WEOQBMCUCUCMON-UHFFFAOYSA-N 1 2 427.472 2.339 1 30 IEEFLO COc1cc2[nH+]c(N3CCN(C4=CC(=O)c5ccccc5C4=O)CC3)nc(N)c2cc1OC ZINC000013606752 562997401 /nfs/dbraw/zinc/99/74/01/562997401.db2.gz WDWPULBPXBZDDC-UHFFFAOYSA-N 1 2 445.479 2.314 1 30 IEEFLO C=CCNC(=O)[C@@](C)(c1ccccc1)N(CCC[NH+]1CCOCC1)C(=O)c1cccnc1 ZINC000028953286 563069931 /nfs/dbraw/zinc/06/99/31/563069931.db2.gz NKGFACRQRGQAEI-RUZDIDTESA-N 1 2 436.556 2.464 1 30 IEEFLO N#Cc1ccc(C[NH+]2CCN(C[C@@](O)(Cn3cncn3)c3ccc(F)cc3F)CC2)cc1 ZINC000040556658 563104567 /nfs/dbraw/zinc/10/45/67/563104567.db2.gz ARVJBLPDLBXEOT-HSZRJFAPSA-N 1 2 438.482 2.134 1 30 IEEFLO N#Cc1ccc(CN2CC[NH+](C[C@@](O)(Cn3cncn3)c3ccc(F)cc3F)CC2)cc1 ZINC000040556658 563104569 /nfs/dbraw/zinc/10/45/69/563104569.db2.gz ARVJBLPDLBXEOT-HSZRJFAPSA-N 1 2 438.482 2.134 1 30 IEEFLO CC(=NNC(N)=[NH2+])c1cn(S(=O)(=O)c2c(Cl)nc3sccn32)c2ccccc12 ZINC000049709152 563139128 /nfs/dbraw/zinc/13/91/28/563139128.db2.gz BBJNWLIJBDDETJ-ZVBGSRNCSA-N 1 2 435.922 2.238 1 30 IEEFLO CC[C@@]1(O)C(=O)OCc2c(=O)n3c(cc21)-c1nc2ccccc2c(/C=[NH+]/CCCCO)c1C3 ZINC000026747797 563036460 /nfs/dbraw/zinc/03/64/60/563036460.db2.gz IYOUUOLNQRWAFX-YXXFYMNXSA-N 1 2 447.491 2.271 1 30 IEEFLO C=CCn1c2cscc2c(=O)n(CC[NH+]2CCN(c3ccccc3OC)CC2)c1=O ZINC000029479172 563081047 /nfs/dbraw/zinc/08/10/47/563081047.db2.gz RKUAIIALVOVIAR-UHFFFAOYSA-N 1 2 426.542 2.242 1 30 IEEFLO