smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Fc1ccc(N2CCC([N@H+]3CC[C@]4(C3)CCC[NH+](CC3CC3)C4)CC2)cc1F ZINC000012318471 204395109 /nfs/dbraw/zinc/39/51/09/204395109.db2.gz LEYYPJUBBQRNQU-HSZRJFAPSA-N 2 1 389.534 4.132 10 0 GIAEMP Fc1ccc(N2CCC([NH+]3CC[C@]4(C3)CCC[N@H+](CC3CC3)C4)CC2)cc1F ZINC000012318471 204395112 /nfs/dbraw/zinc/39/51/12/204395112.db2.gz LEYYPJUBBQRNQU-HSZRJFAPSA-N 2 1 389.534 4.132 10 0 GIAEMP Fc1ccc(N2CCC([NH+]3CC[C@]4(C3)CCC[N@@H+](CC3CC3)C4)CC2)cc1F ZINC000012318471 204395114 /nfs/dbraw/zinc/39/51/14/204395114.db2.gz LEYYPJUBBQRNQU-HSZRJFAPSA-N 2 1 389.534 4.132 10 0 GIAEMP Cn1cc(C[NH2+]CC[C@@H]2CCC[N@H+]3CCCC[C@H]23)c(-c2cccc(Cl)c2)n1 ZINC000011775889 204352499 /nfs/dbraw/zinc/35/24/99/204352499.db2.gz BUZUTCVGFIUBQF-LAUBAEHRSA-N 2 1 386.971 4.485 10 0 GIAEMP c1cnn(Cc2ccccc2C[NH+]2CC[C@]3(C2)CCC[N@H+](CC2CCC2)C3)c1 ZINC000055154306 205144151 /nfs/dbraw/zinc/14/41/51/205144151.db2.gz JDNFRPOSLYAAAZ-XMMPIXPASA-N 2 1 378.564 4.019 10 0 GIAEMP c1cnn(Cc2ccccc2C[N@H+]2CC[C@]3(C2)CCC[NH+](CC2CCC2)C3)c1 ZINC000055154306 205144155 /nfs/dbraw/zinc/14/41/55/205144155.db2.gz JDNFRPOSLYAAAZ-XMMPIXPASA-N 2 1 378.564 4.019 10 0 GIAEMP c1cnn(Cc2ccccc2C[N@@H+]2CC[C@]3(C2)CCC[NH+](CC2CCC2)C3)c1 ZINC000055154306 205144159 /nfs/dbraw/zinc/14/41/59/205144159.db2.gz JDNFRPOSLYAAAZ-XMMPIXPASA-N 2 1 378.564 4.019 10 0 GIAEMP C[N@H+](Cc1ccc2nsnc2c1)CC1CC[NH+](CCc2ccccc2F)CC1 ZINC000011840271 204355046 /nfs/dbraw/zinc/35/50/46/204355046.db2.gz AKLAENUTRGWBEK-UHFFFAOYSA-N 2 1 398.551 4.217 10 0 GIAEMP C[NH+](C)C[C@@](C)(O)c1ccc2c(c1)C[N@H+](Cc1cccc3ccccc31)CCO2 ZINC000055035723 205141848 /nfs/dbraw/zinc/14/18/48/205141848.db2.gz PRYAOESZQGFALP-RUZDIDTESA-N 2 1 390.527 4.004 10 0 GIAEMP c1cnn(Cc2ccccc2C[NH+]2CC[C@@]3(C2)CCC[N@H+](CC2CCC2)C3)c1 ZINC000055154303 205143474 /nfs/dbraw/zinc/14/34/74/205143474.db2.gz JDNFRPOSLYAAAZ-DEOSSOPVSA-N 2 1 378.564 4.019 10 0 GIAEMP c1cnn(Cc2ccccc2C[N@H+]2CC[C@@]3(C2)CCC[NH+](CC2CCC2)C3)c1 ZINC000055154303 205143477 /nfs/dbraw/zinc/14/34/77/205143477.db2.gz JDNFRPOSLYAAAZ-DEOSSOPVSA-N 2 1 378.564 4.019 10 0 GIAEMP c1cnn(Cc2ccccc2C[N@@H+]2CC[C@@]3(C2)CCC[NH+](CC2CCC2)C3)c1 ZINC000055154303 205143481 /nfs/dbraw/zinc/14/34/81/205143481.db2.gz JDNFRPOSLYAAAZ-DEOSSOPVSA-N 2 1 378.564 4.019 10 0 GIAEMP [NH3+]C1(Cc2ccc(Cl)cc2Cl)CCN(c2cc[nH+]c3[nH]ccc32)CC1 ZINC000089223197 136175479 /nfs/dbraw/zinc/17/54/79/136175479.db2.gz RJFQLIQZVYQYLR-UHFFFAOYSA-N 2 1 375.303 4.410 10 0 GIAEMP C[NH+](C)C[C@](C)(O)c1ccc2c(c1)C[N@H+](Cc1cccc3ccccc31)CCO2 ZINC000055035725 205141896 /nfs/dbraw/zinc/14/18/96/205141896.db2.gz PRYAOESZQGFALP-VWLOTQADSA-N 2 1 390.527 4.004 10 0 GIAEMP CC[N@@H+](CCNC(=O)c1cc2c(s1)C[NH+](C1CCCC1)C2)Cc1ccccc1 ZINC000065239091 205220313 /nfs/dbraw/zinc/22/03/13/205220313.db2.gz VCQRGUCNECTVMC-UHFFFAOYSA-N 2 1 397.588 4.258 10 0 GIAEMP CC[NH+](CCNC(=O)c1cc2c(s1)C[N@@H+](C1CCCC1)C2)Cc1ccccc1 ZINC000065239091 205220315 /nfs/dbraw/zinc/22/03/15/205220315.db2.gz VCQRGUCNECTVMC-UHFFFAOYSA-N 2 1 397.588 4.258 10 0 GIAEMP CC[NH+](CCNC(=O)c1cc2c(s1)C[N@H+](C1CCCC1)C2)Cc1ccccc1 ZINC000065239091 205220319 /nfs/dbraw/zinc/22/03/19/205220319.db2.gz VCQRGUCNECTVMC-UHFFFAOYSA-N 2 1 397.588 4.258 10 0 GIAEMP CC[N@@H+]1C[C@@H](c2ccccc2)CC2(CCN(c3[nH+]cnc4[nH]ccc43)CC2)C1 ZINC000091952101 136177337 /nfs/dbraw/zinc/17/73/37/136177337.db2.gz AEXZHIXCOCOHJH-IBGZPJMESA-N 2 1 375.520 4.054 10 0 GIAEMP CC[N@H+]1C[C@@H](c2ccccc2)CC2(CCN(c3[nH+]cnc4[nH]ccc43)CC2)C1 ZINC000091952101 136177338 /nfs/dbraw/zinc/17/73/38/136177338.db2.gz AEXZHIXCOCOHJH-IBGZPJMESA-N 2 1 375.520 4.054 10 0 GIAEMP CC1(C)CC(N(CCCCCC[NH3+])C2CC(C)(C)[NH2+]C(C)(C)C2)CC(C)(C)[NH2+]1 ZINC000071618899 206282049 /nfs/dbraw/zinc/28/20/49/206282049.db2.gz HYONQIJZVYCWOP-UHFFFAOYSA-N 3 1 394.692 4.426 10 0 GIAEMP c1ccc(CN(CC[NH+]2CCCCC2)C[C@@H]2CCC[N@H+](C3CCCC3)C2)nc1 ZINC000020363304 207189672 /nfs/dbraw/zinc/18/96/72/207189672.db2.gz WHJDIIPEUXUZLK-QFIPXVFZSA-N 2 1 384.612 4.024 10 0 GIAEMP CC[N@H+](Cc1ccc(Cl)c(F)c1)CC1CC[NH+](C2CCN(C)CC2)CC1 ZINC000023340376 207276147 /nfs/dbraw/zinc/27/61/47/207276147.db2.gz KWSKKYLMZZRGHG-UHFFFAOYSA-N 2 1 381.967 4.107 10 0 GIAEMP CC[N@@H+](Cc1ccc(Cl)c(F)c1)CC1CC[NH+](C2CC[NH+](C)CC2)CC1 ZINC000023340376 207276150 /nfs/dbraw/zinc/27/61/50/207276150.db2.gz KWSKKYLMZZRGHG-UHFFFAOYSA-N 3 1 381.967 4.107 10 0 GIAEMP CC[N@H+](Cc1ccc(Cl)c(F)c1)CC1CC[NH+](C2CC[NH+](C)CC2)CC1 ZINC000023340376 207276152 /nfs/dbraw/zinc/27/61/52/207276152.db2.gz KWSKKYLMZZRGHG-UHFFFAOYSA-N 3 1 381.967 4.107 10 0 GIAEMP CCC[NH+]1CCC([C@@H](Cc2ccccc2F)[N@@H+](C)Cc2cn(C)nc2C)CC1 ZINC000020135914 207178740 /nfs/dbraw/zinc/17/87/40/207178740.db2.gz LMYDCEVUFJXCDF-HSZRJFAPSA-N 2 1 386.559 4.033 10 0 GIAEMP [NH3+]CC1(Cc2ccc(Cl)c(Cl)c2)CCN(c2[nH+]cnc3[nH]ccc32)CC1 ZINC000089223263 136175565 /nfs/dbraw/zinc/17/55/65/136175565.db2.gz MEMUHJACWBFGQB-UHFFFAOYSA-N 2 1 390.318 4.053 10 0 GIAEMP CCC[NH+]1CCC([C@H](Cc2ccccc2F)[N@@H+](C)Cc2cn(C)nc2C)CC1 ZINC000020135916 207178715 /nfs/dbraw/zinc/17/87/15/207178715.db2.gz LMYDCEVUFJXCDF-QHCPKHFHSA-N 2 1 386.559 4.033 10 0 GIAEMP CCC[NH+]1CCC2(CC1)CC[N@@H+](Cc1[nH]c3ccc(C)cc3c1C)C[C@H]2CO ZINC000097696186 208361545 /nfs/dbraw/zinc/36/15/45/208361545.db2.gz UCLRPMYILJCSAX-FQEVSTJZSA-N 2 1 383.580 4.091 10 0 GIAEMP COC[C@H]1C[N@@H+](Cc2ccsc2)CC12CC[NH+](Cc1cccs1)CC2 ZINC000247820583 209026270 /nfs/dbraw/zinc/02/62/70/209026270.db2.gz CVZUWZKLKBAFLE-GOSISDBHSA-N 2 1 376.591 4.170 10 0 GIAEMP C[N@@H+](CCc1ccccc1)[C@@H]1CCCN(C2CC[NH+](Cc3ccccc3)CC2)C1 ZINC000020204976 210322587 /nfs/dbraw/zinc/32/25/87/210322587.db2.gz RNPVGUUWPDVKOD-AREMUKBSSA-N 2 1 391.603 4.290 10 0 GIAEMP CC[N@@H+]1C[C@H](c2ccccc2)CC2(CCN(c3[nH+]cnc4[nH]ccc43)CC2)C1 ZINC000091952100 136177407 /nfs/dbraw/zinc/17/74/07/136177407.db2.gz AEXZHIXCOCOHJH-LJQANCHMSA-N 2 1 375.520 4.054 10 0 GIAEMP CC[N@H+]1C[C@H](c2ccccc2)CC2(CCN(c3[nH+]cnc4[nH]ccc43)CC2)C1 ZINC000091952100 136177408 /nfs/dbraw/zinc/17/74/08/136177408.db2.gz AEXZHIXCOCOHJH-LJQANCHMSA-N 2 1 375.520 4.054 10 0 GIAEMP C[N@@H+](CCc1ccccc1)[C@H]1CCCN(C2CC[NH+](Cc3ccccc3)CC2)C1 ZINC000020204979 210322819 /nfs/dbraw/zinc/32/28/19/210322819.db2.gz RNPVGUUWPDVKOD-SANMLTNESA-N 2 1 391.603 4.290 10 0 GIAEMP COc1ccc(C[N@@H+](C)C[C@H]2CCC[NH+](CCc3ccccc3OC)C2)cc1 ZINC000012718020 221220998 /nfs/dbraw/zinc/22/09/98/221220998.db2.gz AJIDKZXOOFZLPB-OAQYLSRUSA-N 2 1 382.548 4.090 10 0 GIAEMP COc1ccc(C[NH+](C)C[C@H]2CCC[N@H+](CCc3ccccc3OC)C2)cc1 ZINC000012718020 221220999 /nfs/dbraw/zinc/22/09/99/221220999.db2.gz AJIDKZXOOFZLPB-OAQYLSRUSA-N 2 1 382.548 4.090 10 0 GIAEMP COc1ccc(C[NH+](C)C[C@H]2CCC[N@@H+](CCc3ccccc3OC)C2)cc1 ZINC000012718020 221221002 /nfs/dbraw/zinc/22/10/02/221221002.db2.gz AJIDKZXOOFZLPB-OAQYLSRUSA-N 2 1 382.548 4.090 10 0 GIAEMP COCC[NH+]1CCC(C[N@@H+](Cc2ccncc2)CC2=CC[C@H]3C[C@@H]2C3(C)C)CC1 ZINC000011661448 221118115 /nfs/dbraw/zinc/11/81/15/221118115.db2.gz CEUAKCLVIBWVLS-ZEQRLZLVSA-N 2 1 397.607 4.234 10 0 GIAEMP C[N@@H+](Cc1ccncc1)C[C@@H]1CCC[NH+](CCc2cccc(C(F)(F)F)c2)C1 ZINC000015074461 221331813 /nfs/dbraw/zinc/33/18/13/221331813.db2.gz OHSPSYPAXURQKT-FQEVSTJZSA-N 2 1 391.481 4.487 10 0 GIAEMP C[N@H+](Cc1ccncc1)C[C@@H]1CCC[NH+](CCc2cccc(C(F)(F)F)c2)C1 ZINC000015074461 221331816 /nfs/dbraw/zinc/33/18/16/221331816.db2.gz OHSPSYPAXURQKT-FQEVSTJZSA-N 2 1 391.481 4.487 10 0 GIAEMP C[NH+](Cc1ccncc1)C[C@@H]1CCC[N@H+](CCc2cccc(C(F)(F)F)c2)C1 ZINC000015074461 221331817 /nfs/dbraw/zinc/33/18/17/221331817.db2.gz OHSPSYPAXURQKT-FQEVSTJZSA-N 2 1 391.481 4.487 10 0 GIAEMP C[NH+](Cc1ccncc1)C[C@@H]1CCC[N@@H+](CCc2cccc(C(F)(F)F)c2)C1 ZINC000015074461 221331819 /nfs/dbraw/zinc/33/18/19/221331819.db2.gz OHSPSYPAXURQKT-FQEVSTJZSA-N 2 1 391.481 4.487 10 0 GIAEMP Cc1[nH+]ccn1-c1ccc(NC(=O)[C@@H]2CCC[N@H+](Cc3ccsc3)C2)cc1 ZINC000011818917 212077965 /nfs/dbraw/zinc/07/79/65/212077965.db2.gz UZMFMUJVDPIVQK-GOSISDBHSA-N 2 1 380.517 4.093 10 0 GIAEMP Cc1[nH+]ccn1-c1ccc(NC(=O)[C@@H]2CCC[N@@H+](Cc3ccsc3)C2)cc1 ZINC000011818917 212077969 /nfs/dbraw/zinc/07/79/69/212077969.db2.gz UZMFMUJVDPIVQK-GOSISDBHSA-N 2 1 380.517 4.093 10 0 GIAEMP CC[NH+](CC)CCC[NH2+]Cc1ccc(OCc2ccc(Cl)nc2)c(OC)c1 ZINC000013734450 221285921 /nfs/dbraw/zinc/28/59/21/221285921.db2.gz KGVCSCUNCGPHCR-UHFFFAOYSA-N 2 1 391.943 4.144 10 0 GIAEMP c1ccc(C[N@H+]2C[C@H]3COC[C@@H](C2)C3(c2ccccc2)[NH+]2CCCCC2)cc1 ZINC000031476179 212157829 /nfs/dbraw/zinc/15/78/29/212157829.db2.gz PIWVKWBMDDFZNZ-XMGLRAKGSA-N 2 1 376.544 4.146 10 0 GIAEMP c1ccc(C[N@@H+]2C[C@H]3COC[C@@H](C2)C3(c2ccccc2)[NH+]2CCCCC2)cc1 ZINC000031476179 212157831 /nfs/dbraw/zinc/15/78/31/212157831.db2.gz PIWVKWBMDDFZNZ-XMGLRAKGSA-N 2 1 376.544 4.146 10 0 GIAEMP Cc1cccc(C[N@@H+]2CCC[C@]3(CC[NH+](Cc4ccc(-c5cc[nH]n5)o4)C3)C2)c1 ZINC000012306684 221179057 /nfs/dbraw/zinc/17/90/57/221179057.db2.gz HAGMENRAMAZDTA-DEOSSOPVSA-N 2 1 390.531 4.466 10 0 GIAEMP Cc1cccc(C[N@H+]2CCC[C@]3(CC[NH+](Cc4ccc(-c5cc[nH]n5)o4)C3)C2)c1 ZINC000012306684 221179058 /nfs/dbraw/zinc/17/90/58/221179058.db2.gz HAGMENRAMAZDTA-DEOSSOPVSA-N 2 1 390.531 4.466 10 0 GIAEMP Cc1cccc(C[NH+]2CCC[C@]3(CC[N@H+](Cc4ccc(-c5cc[nH]n5)o4)C3)C2)c1 ZINC000012306684 221179061 /nfs/dbraw/zinc/17/90/61/221179061.db2.gz HAGMENRAMAZDTA-DEOSSOPVSA-N 2 1 390.531 4.466 10 0 GIAEMP Cc1cccc(C[NH+]2CCC[C@]3(CC[N@@H+](Cc4ccc(-c5cc[nH]n5)o4)C3)C2)c1 ZINC000012306684 221179063 /nfs/dbraw/zinc/17/90/63/221179063.db2.gz HAGMENRAMAZDTA-DEOSSOPVSA-N 2 1 390.531 4.466 10 0 GIAEMP C[N@@H+](Cc1ccncc1)C[C@H]1CCC[NH+](CCc2cccc(C(F)(F)F)c2)C1 ZINC000015074462 221331132 /nfs/dbraw/zinc/33/11/32/221331132.db2.gz OHSPSYPAXURQKT-HXUWFJFHSA-N 2 1 391.481 4.487 10 0 GIAEMP C[N@H+](Cc1ccncc1)C[C@H]1CCC[NH+](CCc2cccc(C(F)(F)F)c2)C1 ZINC000015074462 221331137 /nfs/dbraw/zinc/33/11/37/221331137.db2.gz OHSPSYPAXURQKT-HXUWFJFHSA-N 2 1 391.481 4.487 10 0 GIAEMP C[NH+](Cc1ccncc1)C[C@H]1CCC[N@H+](CCc2cccc(C(F)(F)F)c2)C1 ZINC000015074462 221331141 /nfs/dbraw/zinc/33/11/41/221331141.db2.gz OHSPSYPAXURQKT-HXUWFJFHSA-N 2 1 391.481 4.487 10 0 GIAEMP C[NH+](Cc1ccncc1)C[C@H]1CCC[N@@H+](CCc2cccc(C(F)(F)F)c2)C1 ZINC000015074462 221331145 /nfs/dbraw/zinc/33/11/45/221331145.db2.gz OHSPSYPAXURQKT-HXUWFJFHSA-N 2 1 391.481 4.487 10 0 GIAEMP CCC[NH+]1CCC2(CC1)CC[N@@H+](Cc1[nH]c3ccc(C)cc3c1C)C[C@@H]2CO ZINC000097696185 570249591 /nfs/dbraw/zinc/24/95/91/570249591.db2.gz UCLRPMYILJCSAX-HXUWFJFHSA-N 2 1 383.580 4.091 10 0 GIAEMP CC(C)(C)C[N@H+]1CCC[C@@]2(CC[NH+](Cc3ccc(Cn4cccn4)cc3)C2)C1 ZINC000011753602 221124603 /nfs/dbraw/zinc/12/46/03/221124603.db2.gz XQUNNRFVOLKUMX-DEOSSOPVSA-N 2 1 380.580 4.265 10 0 GIAEMP CC(C)(C)C[NH+]1CCC[C@@]2(CC[N@H+](Cc3ccc(Cn4cccn4)cc3)C2)C1 ZINC000011753602 221124606 /nfs/dbraw/zinc/12/46/06/221124606.db2.gz XQUNNRFVOLKUMX-DEOSSOPVSA-N 2 1 380.580 4.265 10 0 GIAEMP CC(C)(C)C[NH+]1CCC[C@@]2(CC[N@@H+](Cc3ccc(Cn4cccn4)cc3)C2)C1 ZINC000011753602 221124609 /nfs/dbraw/zinc/12/46/09/221124609.db2.gz XQUNNRFVOLKUMX-DEOSSOPVSA-N 2 1 380.580 4.265 10 0 GIAEMP c1ccc(CCC[N@H+]2CCC[C@]3(CC[NH+](C4CSCCSC4)C3)C2)cc1 ZINC000012703402 221219955 /nfs/dbraw/zinc/21/99/55/221219955.db2.gz NFBDNCOODGLTNI-QFIPXVFZSA-N 2 1 390.662 4.256 10 0 GIAEMP c1ccc(CCC[NH+]2CCC[C@]3(CC[N@@H+](C4CSCCSC4)C3)C2)cc1 ZINC000012703402 221219958 /nfs/dbraw/zinc/21/99/58/221219958.db2.gz NFBDNCOODGLTNI-QFIPXVFZSA-N 2 1 390.662 4.256 10 0 GIAEMP c1ccc(CCC[NH+]2CCC[C@]3(CC[N@H+](C4CSCCSC4)C3)C2)cc1 ZINC000012703402 221219959 /nfs/dbraw/zinc/21/99/59/221219959.db2.gz NFBDNCOODGLTNI-QFIPXVFZSA-N 2 1 390.662 4.256 10 0 GIAEMP CCc1nc(C)c(C[N@@H+](C)CC2CC[NH+](CCc3ccc(Cl)cc3)CC2)[nH]1 ZINC000012430230 221192315 /nfs/dbraw/zinc/19/23/15/221192315.db2.gz CERIDMFGJBZKKV-UHFFFAOYSA-N 3 1 388.987 4.320 10 0 GIAEMP