smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC1=C(C(=O)Nc2ccc(Cl)cc2)[C@@H](c2ccccc2O)n2c3ccccc3[nH+]c2N1 ZINC000020797494 520802812 /nfs/dbraw/zinc/80/28/12/520802812.db2.gz ZFCRPRQPBJUIBE-JOCHJYFZSA-N 1 2 430.895 5.323 40 10 IKCBLO CC(C)(C)c1cc([C@@H](c2ccc3c(c2)OCO3)[NH+]2CCOCC2)c(O)c(C(C)(C)C)c1 ZINC000031771973 556526225 /nfs/dbraw/zinc/52/62/25/556526225.db2.gz FAKVDARGWOYRLZ-HSZRJFAPSA-N 1 2 425.569 5.138 40 10 IKCBLO Cc1c2ccc(O)c(C[N@@H+]3C[C@@]4(C)C[C@@H]3CC(C)(C)C4)c2oc(=O)c1Cc1ccccc1 ZINC000079188400 556633891 /nfs/dbraw/zinc/63/38/91/556633891.db2.gz HEEJZIZZTPCGPK-MMTVBGGISA-N 1 2 431.576 5.798 40 10 IKCBLO Cc1c2ccc(O)c(C[N@H+]3C[C@@]4(C)C[C@@H]3CC(C)(C)C4)c2oc(=O)c1Cc1ccccc1 ZINC000079188400 556633894 /nfs/dbraw/zinc/63/38/94/556633894.db2.gz HEEJZIZZTPCGPK-MMTVBGGISA-N 1 2 431.576 5.798 40 10 IKCBLO Cc1cc(/C=C2/SC(=O)N(CC3CCCCC3)C2=O)c(C)n1-c1ccc([NH+](C)C)cc1 ZINC000409127321 556836516 /nfs/dbraw/zinc/83/65/16/556836516.db2.gz QOMBCSDMDLYESX-HZHRSRAPSA-N 1 2 437.609 5.777 40 10 IKCBLO S=C(Nc1cc[nH+]cc1)Nc1ccc2nc3c4ccccc4c4ccccc4c3nc2c1 ZINC000408734681 557142462 /nfs/dbraw/zinc/14/24/62/557142462.db2.gz BTSDHPUCEDDADO-UHFFFAOYSA-N 1 2 431.524 5.715 40 10 IKCBLO Cc1cc(/C=C2/C=C(c3ccc4cc(C)ccc4c3)OC2=O)c(C)n1-c1ccc([NH+](C)C)cc1 ZINC000408754742 557166581 /nfs/dbraw/zinc/16/65/81/557166581.db2.gz HVZWBPHSALXOFR-ONUIUJJFSA-N 1 2 448.566 6.603 40 10 IKCBLO CC[C@@H]1CSC2=N[C@@H](c3ccccn3)[C@@H](c3cc(C)n(-c4ccc([NH+](C)C)cc4)c3C)N21 ZINC000222700236 557375838 /nfs/dbraw/zinc/37/58/38/557375838.db2.gz AMZQPMQIVMEBCH-BTZRARBUSA-N 1 2 445.636 5.535 40 10 IKCBLO CC[C@H]1CSC2=N[C@H](c3ccccn3)[C@@H](c3cc(C)n(-c4ccc([NH+](C)C)cc4)c3C)N21 ZINC000222700440 557375858 /nfs/dbraw/zinc/37/58/58/557375858.db2.gz AMZQPMQIVMEBCH-QTLGCAHFSA-N 1 2 445.636 5.535 40 10 IKCBLO COc1ccc(N2CC[NH+]([C@@H](C(=O)c3c(C)[nH]c4ccccc43)c3ccccc3)CC2)cc1 ZINC000014163162 557424826 /nfs/dbraw/zinc/42/48/26/557424826.db2.gz RUDKSBDRSNXUIJ-HHHXNRCGSA-N 1 2 439.559 5.231 40 10 IKCBLO COc1ccc(CN2CCC[N@H+](Cc3ccc(OC)cc3)C2c2ccc(N(C)C)cc2)cc1 ZINC000019325735 557498746 /nfs/dbraw/zinc/49/87/46/557498746.db2.gz XFXOUGQYXWAHCL-UHFFFAOYSA-N 1 2 445.607 5.177 40 10 IKCBLO COc1ccc(CN2CCC[N@@H+](Cc3ccc(OC)cc3)C2c2ccc(N(C)C)cc2)cc1 ZINC000019325735 557498750 /nfs/dbraw/zinc/49/87/50/557498750.db2.gz XFXOUGQYXWAHCL-UHFFFAOYSA-N 1 2 445.607 5.177 40 10 IKCBLO CCCN(CCC)c1ccc([C@H](Nc2cccc[nH+]2)c2ccc3cccnc3c2O)cc1 ZINC000002742778 568788822 /nfs/dbraw/zinc/78/88/22/568788822.db2.gz XTMOYANYUNRLFM-VWLOTQADSA-N 1 2 426.564 6.163 40 10 IKCBLO CCCN(CCC)c1ccc([C@@H](Nc2cccc[nH+]2)c2ccc3cccnc3c2O)cc1 ZINC000002742779 568788980 /nfs/dbraw/zinc/78/89/80/568788980.db2.gz XTMOYANYUNRLFM-RUZDIDTESA-N 1 2 426.564 6.163 40 10 IKCBLO Cc1cc([C@H]2[C@@H](c3ccccn3)N=C3S[C@@H](C)CN32)c(C)n1-c1ccc([NH+](C)C)cc1 ZINC000222617591 557362722 /nfs/dbraw/zinc/36/27/22/557362722.db2.gz YOXWRAWYOHEFBP-VWMXVWASSA-N 1 2 431.609 5.144 40 10 IKCBLO CC[N@H+](CCCNC(=S)Nc1ccc(Cl)c(C(F)(F)F)c1)c1ccc(C)cc1 ZINC000225733602 557770189 /nfs/dbraw/zinc/77/01/89/557770189.db2.gz YPGURNPUZLBVQD-UHFFFAOYSA-N 1 2 429.939 5.870 40 10 IKCBLO CC[N@@H+](CCCNC(=S)Nc1ccc(Cl)c(C(F)(F)F)c1)c1ccc(C)cc1 ZINC000225733602 557770192 /nfs/dbraw/zinc/77/01/92/557770192.db2.gz YPGURNPUZLBVQD-UHFFFAOYSA-N 1 2 429.939 5.870 40 10 IKCBLO Cc1cc([C@@H]2[C@H](c3ccccn3)N=C3S[C@H](C)CN32)c(C)n1-c1ccc([NH+](C)C)cc1 ZINC000260788305 569281680 /nfs/dbraw/zinc/28/16/80/569281680.db2.gz YOXWRAWYOHEFBP-GAZXMLTASA-N 1 2 431.609 5.144 40 10 IKCBLO C[C@@]12C[C@@H](CC(C)(C)C1)[N@H+](Cc1c(O)ccc3cc(-c4nc5ccccc5o4)c(=O)oc31)C2 ZINC000008757636 569474194 /nfs/dbraw/zinc/47/41/94/569474194.db2.gz ZQZBEZCZTRKITD-XGCWNURASA-N 1 2 444.531 5.707 40 10 IKCBLO C[C@@]12C[C@@H](CC(C)(C)C1)[N@@H+](Cc1c(O)ccc3cc(-c4nc5ccccc5o4)c(=O)oc31)C2 ZINC000008757636 569474195 /nfs/dbraw/zinc/47/41/95/569474195.db2.gz ZQZBEZCZTRKITD-XGCWNURASA-N 1 2 444.531 5.707 40 10 IKCBLO CCc1ccc(N[C@@H]2NC(=O)/C(=C/c3cc(C)n(-c4ccc([NH+](C)C)cc4)c3C)S2)cc1 ZINC000408787385 556856780 /nfs/dbraw/zinc/85/67/80/556856780.db2.gz ZEWZJQZNMKTYDL-GTWFGUSFSA-N 1 2 446.620 5.322 40 10 IKCBLO Cc1cc(/C=C2/SC(=S)N(c3ccccc3)C2=O)c(C)n1-c1ccc([NH+](C)C)cc1 ZINC000408902136 556882022 /nfs/dbraw/zinc/88/20/22/556882022.db2.gz KRRDNLALKJLGIT-PXLXIMEGSA-N 1 2 433.602 5.566 40 10 IKCBLO Cc1c2ccc(O)c(C[N@@H+]3C[C@]4(C)C[C@H]3CC(C)(C)C4)c2oc(=O)c1Cc1ccccc1 ZINC000085874628 557104117 /nfs/dbraw/zinc/10/41/17/557104117.db2.gz HEEJZIZZTPCGPK-PIIWDFAUSA-N 1 2 431.576 5.798 40 10 IKCBLO Cc1c2ccc(O)c(C[N@H+]3C[C@]4(C)C[C@H]3CC(C)(C)C4)c2oc(=O)c1Cc1ccccc1 ZINC000085874628 557104122 /nfs/dbraw/zinc/10/41/22/557104122.db2.gz HEEJZIZZTPCGPK-PIIWDFAUSA-N 1 2 431.576 5.798 40 10 IKCBLO Cc1cc([C@@H]2[C@@H](c3ccccn3)N=C3S[C@@H](C)CN32)c(C)n1-c1ccc([NH+](C)C)cc1 ZINC000222617527 557362679 /nfs/dbraw/zinc/36/26/79/557362679.db2.gz YOXWRAWYOHEFBP-PKKBDPGCSA-N 1 2 431.609 5.144 40 10 IKCBLO CC[N@H+](CCCNC(=S)Nc1ccc(CSc2ccccc2)cc1)c1ccc(C)cc1 ZINC000225733686 557770306 /nfs/dbraw/zinc/77/03/06/557770306.db2.gz KHJXGANCXDOVEP-UHFFFAOYSA-N 1 2 449.689 6.490 40 10 IKCBLO CC[N@@H+](CCCNC(=S)Nc1ccc(CSc2ccccc2)cc1)c1ccc(C)cc1 ZINC000225733686 557770310 /nfs/dbraw/zinc/77/03/10/557770310.db2.gz KHJXGANCXDOVEP-UHFFFAOYSA-N 1 2 449.689 6.490 40 10 IKCBLO CC[C@@H]1CSC2=N[C@@H](c3ccccn3)[C@H](c3cc(C)n(-c4ccc([NH+](C)C)cc4)c3C)N21 ZINC000260752988 569281548 /nfs/dbraw/zinc/28/15/48/569281548.db2.gz AMZQPMQIVMEBCH-NGXZDTIWSA-N 1 2 445.636 5.535 40 10 IKCBLO CC(C)(C)c1cc([C@H](c2ccc3c(c2)OCO3)[NH+]2CCOCC2)c(O)c(C(C)(C)C)c1 ZINC000031771972 556526138 /nfs/dbraw/zinc/52/61/38/556526138.db2.gz FAKVDARGWOYRLZ-QHCPKHFHSA-N 1 2 425.569 5.138 40 10 IKCBLO Cc1cc(/C=C2\C=C(c3ccc(C(C)(C)C)cc3)OC2=O)c(C)n1-c1ccc([NH+](C)C)cc1 ZINC000408753712 557165025 /nfs/dbraw/zinc/16/50/25/557165025.db2.gz BRNCUKSYXXTIGR-HAVVHWLPSA-N 1 2 440.587 6.439 40 10 IKCBLO CCOc1ccc(C2=C/C(=C/c3cc(C)n(-c4ccc([NH+](C)C)cc4)c3C)C(=O)O2)cc1 ZINC000408756180 557168324 /nfs/dbraw/zinc/16/83/24/557168324.db2.gz ODHQBXCXRCYZNR-JWGURIENSA-N 1 2 428.532 5.540 40 10 IKCBLO Cc1cc([C@H]2[C@H](c3ccccn3)N=C3S[C@@H](C)CN32)c(C)n1-c1ccc([NH+](C)C)cc1 ZINC000222617698 557362616 /nfs/dbraw/zinc/36/26/16/557362616.db2.gz YOXWRAWYOHEFBP-DPSWKAHMSA-N 1 2 431.609 5.144 40 10 IKCBLO CCCCN1C(=S)N[C@@H](c2ccccn2)[C@H]1c1cc(C)n(-c2ccc([NH+](C)C)cc2)c1C ZINC000222967932 557409326 /nfs/dbraw/zinc/40/93/26/557409326.db2.gz AVSQYBMEYWGOKI-LOSJGSFVSA-N 1 2 447.652 5.328 40 10 IKCBLO Oc1ccc2ccccc2c1C[N@H+](Cc1ccccc1)Cc1cc(Cl)cc(Cl)c1O ZINC000001681102 555709275 /nfs/dbraw/zinc/70/92/75/555709275.db2.gz DAEYISIKMSQAON-UHFFFAOYSA-N 1 2 438.354 6.760 40 10 IKCBLO Oc1ccc2ccccc2c1C[N@@H+](Cc1ccccc1)Cc1cc(Cl)cc(Cl)c1O ZINC000001681102 555709276 /nfs/dbraw/zinc/70/92/76/555709276.db2.gz DAEYISIKMSQAON-UHFFFAOYSA-N 1 2 438.354 6.760 40 10 IKCBLO Cc1cc([C@@H]2[C@H](c3ccccn3)N=C3S[C@@H](C)CN32)c(C)n1-c1ccc([NH+](C)C)cc1 ZINC000222617640 557362715 /nfs/dbraw/zinc/36/27/15/557362715.db2.gz YOXWRAWYOHEFBP-YRUKQIKQSA-N 1 2 431.609 5.144 40 10 IKCBLO Cc1cc([C@@H]2[C@H](c3ccccn3)NC(=S)N2CC(C)C)c(C)n1-c1ccc([NH+](C)C)cc1 ZINC000222923254 557403399 /nfs/dbraw/zinc/40/33/99/557403399.db2.gz ZZUCHADNVQAHLC-LOSJGSFVSA-N 1 2 447.652 5.184 40 10 IKCBLO COc1ccc(N2CC[NH+]([C@H](C(=O)c3c(C)[nH]c4ccccc43)c3ccccc3)CC2)cc1 ZINC000014163167 557424670 /nfs/dbraw/zinc/42/46/70/557424670.db2.gz RUDKSBDRSNXUIJ-MHZLTWQESA-N 1 2 439.559 5.231 40 10 IKCBLO CCOC(=O)c1cc(NC(=S)NCCC[N@H+](CC)c2ccc(C)cc2)ccc1Cl ZINC000225734576 557770542 /nfs/dbraw/zinc/77/05/42/557770542.db2.gz ZXZKFDOJQNEJMF-UHFFFAOYSA-N 1 2 434.005 5.028 40 10 IKCBLO CCOC(=O)c1cc(NC(=S)NCCC[N@@H+](CC)c2ccc(C)cc2)ccc1Cl ZINC000225734576 557770545 /nfs/dbraw/zinc/77/05/45/557770545.db2.gz ZXZKFDOJQNEJMF-UHFFFAOYSA-N 1 2 434.005 5.028 40 10 IKCBLO CC1=C(C(=O)Nc2ccc(Cl)cc2)[C@H](c2ccccc2O)n2c3ccccc3[nH+]c2N1 ZINC000020797498 520802978 /nfs/dbraw/zinc/80/29/78/520802978.db2.gz ZFCRPRQPBJUIBE-QFIPXVFZSA-N 1 2 430.895 5.323 40 10 IKCBLO C[C@@]12C[C@@H](CC(C)(C)C1)[N@H+](Cc1c(O)ccc3cc(-c4nc5ccccc5[nH]4)c(=O)oc31)C2 ZINC000005317889 556763232 /nfs/dbraw/zinc/76/32/32/556763232.db2.gz LWTOUQIZYBPKCQ-XGCWNURASA-N 1 2 443.547 5.443 40 10 IKCBLO C[C@@]12C[C@@H](CC(C)(C)C1)[N@@H+](Cc1c(O)ccc3cc(-c4nc5ccccc5[nH]4)c(=O)oc31)C2 ZINC000005317889 556763235 /nfs/dbraw/zinc/76/32/35/556763235.db2.gz LWTOUQIZYBPKCQ-XGCWNURASA-N 1 2 443.547 5.443 40 10 IKCBLO CC[C@H]1CSC2=N[C@@H](c3ccccn3)[C@@H](c3cc(C)n(-c4ccc([NH+](C)C)cc4)c3C)N21 ZINC000222700310 557375805 /nfs/dbraw/zinc/37/58/05/557375805.db2.gz AMZQPMQIVMEBCH-PNTFMKQHSA-N 1 2 445.636 5.535 40 10 IKCBLO CCCCN1C(=S)N[C@H](c2ccccn2)[C@@H]1c1cc(C)n(-c2ccc([NH+](C)C)cc2)c1C ZINC000222967876 557409271 /nfs/dbraw/zinc/40/92/71/557409271.db2.gz AVSQYBMEYWGOKI-RPBOFIJWSA-N 1 2 447.652 5.328 40 10 IKCBLO Cc1cc([C@@H]2[C@@H](c3ccccn3)N=C3S[C@H](C)CN32)c(C)n1-c1ccc([NH+](C)C)cc1 ZINC000260788307 569281720 /nfs/dbraw/zinc/28/17/20/569281720.db2.gz YOXWRAWYOHEFBP-UOKFIYJESA-N 1 2 431.609 5.144 40 10 IKCBLO Oc1ccc2ccccc2c1C[N@H+](Cc1cc(Cl)cc(Cl)c1O)C1CCCCC1 ZINC000031628986 556524726 /nfs/dbraw/zinc/52/47/26/556524726.db2.gz LJFIQMUDEMGRBP-UHFFFAOYSA-N 1 2 430.375 6.893 40 10 IKCBLO Oc1ccc2ccccc2c1C[N@@H+](Cc1cc(Cl)cc(Cl)c1O)C1CCCCC1 ZINC000031628986 556524730 /nfs/dbraw/zinc/52/47/30/556524730.db2.gz LJFIQMUDEMGRBP-UHFFFAOYSA-N 1 2 430.375 6.893 40 10 IKCBLO COc1ccccc1CN1CCC[N@H+](Cc2ccccc2OC)C1c1ccc(N(C)C)cc1 ZINC000019325341 556736437 /nfs/dbraw/zinc/73/64/37/556736437.db2.gz WJOWYOBDSBDZPX-UHFFFAOYSA-N 1 2 445.607 5.177 40 10 IKCBLO COc1ccccc1CN1CCC[N@@H+](Cc2ccccc2OC)C1c1ccc(N(C)C)cc1 ZINC000019325341 556736438 /nfs/dbraw/zinc/73/64/38/556736438.db2.gz WJOWYOBDSBDZPX-UHFFFAOYSA-N 1 2 445.607 5.177 40 10 IKCBLO COc1ccc(C[N@H+](Cc2ccncc2)Cc2ccc(N3CCCC3)c(F)c2)c(OC)c1 ZINC000019552164 556796034 /nfs/dbraw/zinc/79/60/34/556796034.db2.gz XDOYWDIGVGIUCH-UHFFFAOYSA-N 1 2 435.543 5.041 40 10 IKCBLO COc1ccc(C[N@@H+](Cc2ccncc2)Cc2ccc(N3CCCC3)c(F)c2)c(OC)c1 ZINC000019552164 556796036 /nfs/dbraw/zinc/79/60/36/556796036.db2.gz XDOYWDIGVGIUCH-UHFFFAOYSA-N 1 2 435.543 5.041 40 10 IKCBLO CCc1ccc(N[C@H]2NC(=O)/C(=C/c3cc(C)n(-c4ccc([NH+](C)C)cc4)c3C)S2)cc1 ZINC000408787386 557205989 /nfs/dbraw/zinc/20/59/89/557205989.db2.gz ZEWZJQZNMKTYDL-SJJVXOANSA-N 1 2 446.620 5.322 40 10 IKCBLO Cc1cc([C@@H]2[C@@H](c3ccccn3)NC(=S)N2CC(C)C)c(C)n1-c1ccc([NH+](C)C)cc1 ZINC000222923126 557403382 /nfs/dbraw/zinc/40/33/82/557403382.db2.gz ZZUCHADNVQAHLC-JWQCQUIFSA-N 1 2 447.652 5.184 40 10 IKCBLO CCCCN1C(=S)N[C@H](c2ccccn2)[C@H]1c1cc(C)n(-c2ccc([NH+](C)C)cc2)c1C ZINC000222967991 557409213 /nfs/dbraw/zinc/40/92/13/557409213.db2.gz AVSQYBMEYWGOKI-JWQCQUIFSA-N 1 2 447.652 5.328 40 10 IKCBLO CCCCN1C(=S)N[C@@H](c2ccccn2)[C@@H]1c1cc(C)n(-c2ccc([NH+](C)C)cc2)c1C ZINC000222967824 557409291 /nfs/dbraw/zinc/40/92/91/557409291.db2.gz AVSQYBMEYWGOKI-DQEYMECFSA-N 1 2 447.652 5.328 40 10 IKCBLO CC[N@H+](CCCNC(=S)Nc1ccc(Br)c(Cl)c1)c1ccc(C)cc1 ZINC000225734010 557770205 /nfs/dbraw/zinc/77/02/05/557770205.db2.gz JZJXEOVJLCAWLQ-UHFFFAOYSA-N 1 2 440.838 5.614 40 10 IKCBLO CC[N@@H+](CCCNC(=S)Nc1ccc(Br)c(Cl)c1)c1ccc(C)cc1 ZINC000225734010 557770210 /nfs/dbraw/zinc/77/02/10/557770210.db2.gz JZJXEOVJLCAWLQ-UHFFFAOYSA-N 1 2 440.838 5.614 40 10 IKCBLO CC[C@@H]1CSC2=N[C@H](c3ccccn3)[C@@H](c3cc(C)n(-c4ccc([NH+](C)C)cc4)c3C)N21 ZINC000222700383 557375789 /nfs/dbraw/zinc/37/57/89/557375789.db2.gz AMZQPMQIVMEBCH-UKDVSSAZSA-N 1 2 445.636 5.535 40 10 IKCBLO Cc1cc([C@H]2[C@@H](c3ccccn3)NC(=S)N2CC(C)C)c(C)n1-c1ccc([NH+](C)C)cc1 ZINC000222923195 557403418 /nfs/dbraw/zinc/40/34/18/557403418.db2.gz ZZUCHADNVQAHLC-RPBOFIJWSA-N 1 2 447.652 5.184 40 10 IKCBLO Cc1cc([C@H]2[C@H](c3ccccn3)NC(=S)N2CC(C)C)c(C)n1-c1ccc([NH+](C)C)cc1 ZINC000222923302 557403430 /nfs/dbraw/zinc/40/34/30/557403430.db2.gz ZZUCHADNVQAHLC-DQEYMECFSA-N 1 2 447.652 5.184 40 10 IKCBLO CCOC(=O)c1ccc(NC(=S)NCCC[N@H+](CC)c2ccc(C)cc2)cc1Cl ZINC000225734620 557770459 /nfs/dbraw/zinc/77/04/59/557770459.db2.gz FXUDCTIFRCGHOM-UHFFFAOYSA-N 1 2 434.005 5.028 40 10 IKCBLO CCOC(=O)c1ccc(NC(=S)NCCC[N@@H+](CC)c2ccc(C)cc2)cc1Cl ZINC000225734620 557770462 /nfs/dbraw/zinc/77/04/62/557770462.db2.gz FXUDCTIFRCGHOM-UHFFFAOYSA-N 1 2 434.005 5.028 40 10 IKCBLO CC[C@@H]1CSC2=N[C@H](c3ccccn3)[C@H](c3cc(C)n(-c4ccc([NH+](C)C)cc4)c3C)N21 ZINC000260752995 569281556 /nfs/dbraw/zinc/28/15/56/569281556.db2.gz AMZQPMQIVMEBCH-WVQWTBLQSA-N 1 2 445.636 5.535 40 10 IKCBLO