smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCN1CCN(c2ccc(C[NH+]3CC4(C3)CC[NH+](C)CC4)cc2)CC1 ZINC001140306514 1314863387 /nfs/dbraw/zinc/86/33/87/1314863387.db2.gz SUOXDNGZEVAZHB-UHFFFAOYSA-N 2 3 342.531 2.356 20 10 EECDHP CC(C)[N@H+](Cc1ccc(N2CC[NH2+]CC2)cc1[O-])[C@H]1CCC[NH2+]CC1 ZINC001206597930 1323542534 /nfs/dbraw/zinc/54/25/34/1323542534.db2.gz GLIPBASNFAYRNI-SFHVURJKSA-N 2 3 346.519 2.154 20 10 EECDHP CC(C)[N@@H+](Cc1ccc(N2CC[NH2+]CC2)cc1[O-])[C@H]1CCC[NH2+]CC1 ZINC001206597930 1323542541 /nfs/dbraw/zinc/54/25/41/1323542541.db2.gz GLIPBASNFAYRNI-SFHVURJKSA-N 2 3 346.519 2.154 20 10 EECDHP CCN1CCN(c2ccc(C[NH+]3CCC(F)(C[NH3+])CC3)cc2)CC1 ZINC001222539343 1299668489 /nfs/dbraw/zinc/66/84/89/1299668489.db2.gz XWMAJFXUFYAEEA-UHFFFAOYSA-N 2 3 334.483 2.091 20 10 EECDHP CCN1CCN(c2ccc(C[N@@H+]3C[C@@H](C[NH3+])CC[C@H]3C)cc2)CC1 ZINC001206769075 1323586806 /nfs/dbraw/zinc/58/68/06/1323586806.db2.gz NGGRDCCOLQALNT-IEBWSBKVSA-N 2 3 330.520 2.388 20 10 EECDHP CCN1CCN(c2ccc(C[N@H+]3C[C@@H](C[NH3+])CC[C@H]3C)cc2)CC1 ZINC001206769075 1323586809 /nfs/dbraw/zinc/58/68/09/1323586809.db2.gz NGGRDCCOLQALNT-IEBWSBKVSA-N 2 3 330.520 2.388 20 10 EECDHP COc1cc(C[N@@H+]2CCC[C@@H](C[NH3+])[C@H](C)C2)cc(C[NH+](C)C)c1[O-] ZINC001206002732 1323367403 /nfs/dbraw/zinc/36/74/03/1323367403.db2.gz AAIKOYWFQLQOQE-ZBFHGGJFSA-N 2 3 335.492 2.269 20 10 EECDHP COc1cc(C[N@H+]2CCC[C@@H](C[NH3+])[C@H](C)C2)cc(C[NH+](C)C)c1[O-] ZINC001206002732 1323367409 /nfs/dbraw/zinc/36/74/09/1323367409.db2.gz AAIKOYWFQLQOQE-ZBFHGGJFSA-N 2 3 335.492 2.269 20 10 EECDHP CCN1CCN(c2ccc(C[N@@H+]3C[C@H](C[NH3+])CC[C@H]3C)cc2)CC1 ZINC001206769076 1323587018 /nfs/dbraw/zinc/58/70/18/1323587018.db2.gz NGGRDCCOLQALNT-MJGOQNOKSA-N 2 3 330.520 2.388 20 10 EECDHP CCN1CCN(c2ccc(C[N@H+]3C[C@H](C[NH3+])CC[C@H]3C)cc2)CC1 ZINC001206769076 1323587021 /nfs/dbraw/zinc/58/70/21/1323587021.db2.gz NGGRDCCOLQALNT-MJGOQNOKSA-N 2 3 330.520 2.388 20 10 EECDHP Oc1cc2c(cc1C[N@@H+]1CCC[C@H]([C@@H]3CCC[NH2+]C3)C1)CNCCO2 ZINC001235420766 1305224261 /nfs/dbraw/zinc/22/42/61/1305224261.db2.gz ASBBNAPGIZJELO-CVEARBPZSA-N 2 3 345.487 2.086 20 10 EECDHP Oc1cc2c(cc1C[N@H+]1CCC[C@H]([C@@H]3CCC[NH2+]C3)C1)CNCCO2 ZINC001235420766 1305224264 /nfs/dbraw/zinc/22/42/64/1305224264.db2.gz ASBBNAPGIZJELO-CVEARBPZSA-N 2 3 345.487 2.086 20 10 EECDHP CCN1CCN(c2ccc(C[N@@H+]3C[C@@H](C[NH3+])CC[C@@H]3C)cc2)CC1 ZINC001206769077 1323586759 /nfs/dbraw/zinc/58/67/59/1323586759.db2.gz NGGRDCCOLQALNT-PKOBYXMFSA-N 2 3 330.520 2.388 20 10 EECDHP CCN1CCN(c2ccc(C[N@H+]3C[C@@H](C[NH3+])CC[C@@H]3C)cc2)CC1 ZINC001206769077 1323586765 /nfs/dbraw/zinc/58/67/65/1323586765.db2.gz NGGRDCCOLQALNT-PKOBYXMFSA-N 2 3 330.520 2.388 20 10 EECDHP COc1cc(C[N@@H+]2CCC[C@H](C[NH3+])[C@H](C)C2)cc(C[NH+](C)C)c1[O-] ZINC001206002729 1323367238 /nfs/dbraw/zinc/36/72/38/1323367238.db2.gz AAIKOYWFQLQOQE-GDBMZVCRSA-N 2 3 335.492 2.269 20 10 EECDHP COc1cc(C[N@H+]2CCC[C@H](C[NH3+])[C@H](C)C2)cc(C[NH+](C)C)c1[O-] ZINC001206002729 1323367243 /nfs/dbraw/zinc/36/72/43/1323367243.db2.gz AAIKOYWFQLQOQE-GDBMZVCRSA-N 2 3 335.492 2.269 20 10 EECDHP Oc1cc2c(cc1C[N@@H+]1CCC[C@H]([C@H]3CCC[NH2+]C3)C1)CNCCO2 ZINC001235420768 1305224462 /nfs/dbraw/zinc/22/44/62/1305224462.db2.gz ASBBNAPGIZJELO-HOTGVXAUSA-N 2 3 345.487 2.086 20 10 EECDHP Oc1cc2c(cc1C[N@H+]1CCC[C@H]([C@H]3CCC[NH2+]C3)C1)CNCCO2 ZINC001235420768 1305224465 /nfs/dbraw/zinc/22/44/65/1305224465.db2.gz ASBBNAPGIZJELO-HOTGVXAUSA-N 2 3 345.487 2.086 20 10 EECDHP Oc1cc2c(cc1C[N@@H+]1CCC[C@@H]([C@H]3CCC[NH2+]C3)C1)CNCCO2 ZINC001235420771 1305224363 /nfs/dbraw/zinc/22/43/63/1305224363.db2.gz ASBBNAPGIZJELO-JKSUJKDBSA-N 2 3 345.487 2.086 20 10 EECDHP Oc1cc2c(cc1C[N@H+]1CCC[C@@H]([C@H]3CCC[NH2+]C3)C1)CNCCO2 ZINC001235420771 1305224368 /nfs/dbraw/zinc/22/43/68/1305224368.db2.gz ASBBNAPGIZJELO-JKSUJKDBSA-N 2 3 345.487 2.086 20 10 EECDHP CCN1CCN(c2ccc(C[N@@H+]3CCC[C@](F)(C[NH3+])CC3)cc2)CC1 ZINC001205558870 1323194935 /nfs/dbraw/zinc/19/49/35/1323194935.db2.gz KQXONKJFVOTMNB-HXUWFJFHSA-N 2 3 348.510 2.481 20 10 EECDHP CCN1CCN(c2ccc(C[N@H+]3CCC[C@](F)(C[NH3+])CC3)cc2)CC1 ZINC001205558870 1323194942 /nfs/dbraw/zinc/19/49/42/1323194942.db2.gz KQXONKJFVOTMNB-HXUWFJFHSA-N 2 3 348.510 2.481 20 10 EECDHP CCN1CCN(c2ccc(C[N@@H+]3C[C@H](C[NH3+])CC[C@@H]3C)cc2)CC1 ZINC001206769074 1323586557 /nfs/dbraw/zinc/58/65/57/1323586557.db2.gz NGGRDCCOLQALNT-HKUYNNGSSA-N 2 3 330.520 2.388 20 10 EECDHP CCN1CCN(c2ccc(C[N@H+]3C[C@H](C[NH3+])CC[C@@H]3C)cc2)CC1 ZINC001206769074 1323586565 /nfs/dbraw/zinc/58/65/65/1323586565.db2.gz NGGRDCCOLQALNT-HKUYNNGSSA-N 2 3 330.520 2.388 20 10 EECDHP CCN1CCN(c2ccc(C[N@@H+]3C[C@H]4CC[NH+](C)C[C@H]4C3)cc2)CC1 ZINC001140303722 1314861405 /nfs/dbraw/zinc/86/14/05/1314861405.db2.gz RGZIOXQUCTXPKM-UXHICEINSA-N 2 3 342.531 2.212 20 10 EECDHP CCN1CCN(c2ccc(C[N@H+]3C[C@H]4CC[NH+](C)C[C@H]4C3)cc2)CC1 ZINC001140303722 1314861410 /nfs/dbraw/zinc/86/14/10/1314861410.db2.gz RGZIOXQUCTXPKM-UXHICEINSA-N 2 3 342.531 2.212 20 10 EECDHP CCN1CCN(c2ccc(C[NH+]3C[C@H]4CC[N@H+](C)C[C@H]4C3)cc2)CC1 ZINC001140303722 1314861415 /nfs/dbraw/zinc/86/14/15/1314861415.db2.gz RGZIOXQUCTXPKM-UXHICEINSA-N 2 3 342.531 2.212 20 10 EECDHP CCN1CCN(c2ccc(C[NH+]3C[C@H]4CC[N@@H+](C)C[C@H]4C3)cc2)CC1 ZINC001140303722 1314861421 /nfs/dbraw/zinc/86/14/21/1314861421.db2.gz RGZIOXQUCTXPKM-UXHICEINSA-N 2 3 342.531 2.212 20 10 EECDHP c1cc(N2CC[NH2+]CC2)ccc1C[N@@H+]1CCCCC12CCNCC2 ZINC001235189552 1305141454 /nfs/dbraw/zinc/14/14/54/1305141454.db2.gz LYOISFZELLOLQJ-UHFFFAOYSA-N 2 3 328.504 2.204 20 10 EECDHP c1cc(N2CC[NH2+]CC2)ccc1C[N@H+]1CCCCC12CCNCC2 ZINC001235189552 1305141461 /nfs/dbraw/zinc/14/14/61/1305141461.db2.gz LYOISFZELLOLQJ-UHFFFAOYSA-N 2 3 328.504 2.204 20 10 EECDHP c1cc(N2CC[NH2+]CC2)ccc1CN1CCC[C@]2(CCC[NH2+]2)CC1 ZINC001235045680 1305096767 /nfs/dbraw/zinc/09/67/67/1305096767.db2.gz LURBQEQXSHTBQS-HXUWFJFHSA-N 2 3 328.504 2.204 20 10 EECDHP c1cc(N2CC[NH2+]CC2)ccc1CN(C[C@@H]1CCC[NH2+]C1)C1CC1 ZINC001236598154 1305607596 /nfs/dbraw/zinc/60/75/96/1305607596.db2.gz HNZOUVIXKHTYPI-GOSISDBHSA-N 2 3 328.504 2.060 20 10 EECDHP COc1cc(C[N@H+]2CC[C@@H](C[NH3+])[C@@H](C)CC2)cc(C[NH+](C)C)c1[O-] ZINC001205617261 1323217659 /nfs/dbraw/zinc/21/76/59/1323217659.db2.gz IQHJZISDLNITDI-HOCLYGCPSA-N 2 3 335.492 2.269 20 10 EECDHP COc1cc(C[N@@H+]2CC[C@@H](C[NH3+])[C@@H](C)CC2)cc(C[NH+](C)C)c1[O-] ZINC001205617261 1323217666 /nfs/dbraw/zinc/21/76/66/1323217666.db2.gz IQHJZISDLNITDI-HOCLYGCPSA-N 2 3 335.492 2.269 20 10 EECDHP COc1cc(C[N@@H+]2CCC[C@@H](C[NH3+])[C@@H](C)C2)cc(C[NH+](C)C)c1[O-] ZINC001206002731 1323367602 /nfs/dbraw/zinc/36/76/02/1323367602.db2.gz AAIKOYWFQLQOQE-HOCLYGCPSA-N 2 3 335.492 2.269 20 10 EECDHP COc1cc(C[N@H+]2CCC[C@@H](C[NH3+])[C@@H](C)C2)cc(C[NH+](C)C)c1[O-] ZINC001206002731 1323367609 /nfs/dbraw/zinc/36/76/09/1323367609.db2.gz AAIKOYWFQLQOQE-HOCLYGCPSA-N 2 3 335.492 2.269 20 10 EECDHP COc1cc(C[N@@H+]2CCC[C@H](C[NH3+])[C@@H](C)C2)cc(C[NH+](C)C)c1[O-] ZINC001206002730 1323367166 /nfs/dbraw/zinc/36/71/66/1323367166.db2.gz AAIKOYWFQLQOQE-GOEBONIOSA-N 2 3 335.492 2.269 20 10 EECDHP COc1cc(C[N@H+]2CCC[C@H](C[NH3+])[C@@H](C)C2)cc(C[NH+](C)C)c1[O-] ZINC001206002730 1323367173 /nfs/dbraw/zinc/36/71/73/1323367173.db2.gz AAIKOYWFQLQOQE-GOEBONIOSA-N 2 3 335.492 2.269 20 10 EECDHP c1cc(N2CC[NH2+]CC2)ccc1CN1CCC[C@@]2(CCC[NH2+]2)CC1 ZINC001235045679 1305096546 /nfs/dbraw/zinc/09/65/46/1305096546.db2.gz LURBQEQXSHTBQS-FQEVSTJZSA-N 2 3 328.504 2.204 20 10 EECDHP COc1cc(C[N@@H+]2CC[C@@H](C)[C@@H](C[NH3+])CC2)cc(C[NH+](C)C)c1[O-] ZINC001205617256 1323217968 /nfs/dbraw/zinc/21/79/68/1323217968.db2.gz IQHJZISDLNITDI-GDBMZVCRSA-N 2 3 335.492 2.269 20 10 EECDHP COc1cc(C[N@H+]2CC[C@@H](C)[C@@H](C[NH3+])CC2)cc(C[NH+](C)C)c1[O-] ZINC001205617256 1323217975 /nfs/dbraw/zinc/21/79/75/1323217975.db2.gz IQHJZISDLNITDI-GDBMZVCRSA-N 2 3 335.492 2.269 20 10 EECDHP COc1cc(C[N@@H+]2CCC[C@](C)(C[NH3+])CC2)cc(C[NH+](C)C)c1[O-] ZINC001206310740 1323452895 /nfs/dbraw/zinc/45/28/95/1323452895.db2.gz BIDAZDGETZOQFN-IBGZPJMESA-N 2 3 335.492 2.413 20 10 EECDHP COc1cc(C[N@H+]2CCC[C@](C)(C[NH3+])CC2)cc(C[NH+](C)C)c1[O-] ZINC001206310740 1323452899 /nfs/dbraw/zinc/45/28/99/1323452899.db2.gz BIDAZDGETZOQFN-IBGZPJMESA-N 2 3 335.492 2.413 20 10 EECDHP CCN1CCN(c2ccc(C[N@@H+]3CCCC[C@H](C[NH3+])C3)cc2)CC1 ZINC001206622527 1323548864 /nfs/dbraw/zinc/54/88/64/1323548864.db2.gz DYKKZLKLMMKJSS-LJQANCHMSA-N 2 3 330.520 2.389 20 10 EECDHP CCN1CCN(c2ccc(C[N@H+]3CCCC[C@H](C[NH3+])C3)cc2)CC1 ZINC001206622527 1323548868 /nfs/dbraw/zinc/54/88/68/1323548868.db2.gz DYKKZLKLMMKJSS-LJQANCHMSA-N 2 3 330.520 2.389 20 10 EECDHP Oc1cc2c(cc1C[N@@H+]1CCC[C@@H]([C@@H]3CCC[NH2+]C3)C1)CNCCO2 ZINC001235420770 1305225021 /nfs/dbraw/zinc/22/50/21/1305225021.db2.gz ASBBNAPGIZJELO-HZPDHXFCSA-N 2 3 345.487 2.086 20 10 EECDHP Oc1cc2c(cc1C[N@H+]1CCC[C@@H]([C@@H]3CCC[NH2+]C3)C1)CNCCO2 ZINC001235420770 1305225025 /nfs/dbraw/zinc/22/50/25/1305225025.db2.gz ASBBNAPGIZJELO-HZPDHXFCSA-N 2 3 345.487 2.086 20 10 EECDHP COc1cc(C[N@@H+]2CCC[C@@](C)(C[NH3+])CC2)cc(C[NH+](C)C)c1[O-] ZINC001206310741 1323452526 /nfs/dbraw/zinc/45/25/26/1323452526.db2.gz BIDAZDGETZOQFN-LJQANCHMSA-N 2 3 335.492 2.413 20 10 EECDHP COc1cc(C[N@H+]2CCC[C@@](C)(C[NH3+])CC2)cc(C[NH+](C)C)c1[O-] ZINC001206310741 1323452529 /nfs/dbraw/zinc/45/25/29/1323452529.db2.gz BIDAZDGETZOQFN-LJQANCHMSA-N 2 3 335.492 2.413 20 10 EECDHP c1cc(N2CC[NH2+]CC2)ccc1C[N@H+](C1CCC1)C1CCNCC1 ZINC001236633465 1305619441 /nfs/dbraw/zinc/61/94/41/1305619441.db2.gz JJIXIVVEIHVFNG-UHFFFAOYSA-N 2 3 328.504 2.203 20 10 EECDHP c1cc(N2CC[NH2+]CC2)ccc1C[N@@H+](C1CCC1)C1CCNCC1 ZINC001236633465 1305619447 /nfs/dbraw/zinc/61/94/47/1305619447.db2.gz JJIXIVVEIHVFNG-UHFFFAOYSA-N 2 3 328.504 2.203 20 10 EECDHP CCN1CCN(c2ccc(C[N@H+]3C[C@@H]4CC[NH2+]CC[C@@H]4C3)cc2)CC1 ZINC001236319936 1305559881 /nfs/dbraw/zinc/55/98/81/1305559881.db2.gz ICNWFTTUEIJSAV-BGYRXZFFSA-N 2 3 342.531 2.260 20 10 EECDHP CCN1CCN(c2ccc(C[N@@H+]3C[C@@H]4CC[NH2+]CC[C@@H]4C3)cc2)CC1 ZINC001236319936 1305559890 /nfs/dbraw/zinc/55/98/90/1305559890.db2.gz ICNWFTTUEIJSAV-BGYRXZFFSA-N 2 3 342.531 2.260 20 10 EECDHP CCN1CCN(c2ccc(C[N@@H+]3CCC[C@@](F)(C[NH3+])CC3)cc2)CC1 ZINC001205558869 1323194805 /nfs/dbraw/zinc/19/48/05/1323194805.db2.gz KQXONKJFVOTMNB-FQEVSTJZSA-N 2 3 348.510 2.481 20 10 EECDHP CCN1CCN(c2ccc(C[N@H+]3CCC[C@@](F)(C[NH3+])CC3)cc2)CC1 ZINC001205558869 1323194815 /nfs/dbraw/zinc/19/48/15/1323194815.db2.gz KQXONKJFVOTMNB-FQEVSTJZSA-N 2 3 348.510 2.481 20 10 EECDHP c1cc(N2CC[NH2+]CC2)ccc1CN(C[C@H]1CCC[NH2+]C1)C1CC1 ZINC001236598162 1305607014 /nfs/dbraw/zinc/60/70/14/1305607014.db2.gz HNZOUVIXKHTYPI-SFHVURJKSA-N 2 3 328.504 2.060 20 10 EECDHP CC(C)[N@H+](Cc1ccc(N2CC[NH2+]CC2)cc1[O-])[C@@H]1CCC[NH2+]CC1 ZINC001206597929 1323542603 /nfs/dbraw/zinc/54/26/03/1323542603.db2.gz GLIPBASNFAYRNI-GOSISDBHSA-N 2 3 346.519 2.154 20 10 EECDHP CC(C)[N@@H+](Cc1ccc(N2CC[NH2+]CC2)cc1[O-])[C@@H]1CCC[NH2+]CC1 ZINC001206597929 1323542606 /nfs/dbraw/zinc/54/26/06/1323542606.db2.gz GLIPBASNFAYRNI-GOSISDBHSA-N 2 3 346.519 2.154 20 10 EECDHP CCN1CCN(c2ccc(C[N@@H+]3CCCC[C@@H](C[NH3+])C3)cc2)CC1 ZINC001206622526 1323549191 /nfs/dbraw/zinc/54/91/91/1323549191.db2.gz DYKKZLKLMMKJSS-IBGZPJMESA-N 2 3 330.520 2.389 20 10 EECDHP CCN1CCN(c2ccc(C[N@H+]3CCCC[C@@H](C[NH3+])C3)cc2)CC1 ZINC001206622526 1323549196 /nfs/dbraw/zinc/54/91/96/1323549196.db2.gz DYKKZLKLMMKJSS-IBGZPJMESA-N 2 3 330.520 2.389 20 10 EECDHP COc1cc(C[N@@H+]2CC[C@@H](C)[C@H](C[NH3+])CC2)cc(C[NH+](C)C)c1[O-] ZINC001205617263 1323217844 /nfs/dbraw/zinc/21/78/44/1323217844.db2.gz IQHJZISDLNITDI-ZBFHGGJFSA-N 2 3 335.492 2.269 20 10 EECDHP COc1cc(C[N@H+]2CC[C@@H](C)[C@H](C[NH3+])CC2)cc(C[NH+](C)C)c1[O-] ZINC001205617263 1323217850 /nfs/dbraw/zinc/21/78/50/1323217850.db2.gz IQHJZISDLNITDI-ZBFHGGJFSA-N 2 3 335.492 2.269 20 10 EECDHP COc1cc(C[N@@H+]2CC[C@H](C)[C@@H](C[NH3+])CC2)cc(C[NH+](C)C)c1[O-] ZINC001205617258 1323218079 /nfs/dbraw/zinc/21/80/79/1323218079.db2.gz IQHJZISDLNITDI-GOEBONIOSA-N 2 3 335.492 2.269 20 10 EECDHP COc1cc(C[N@H+]2CC[C@H](C)[C@@H](C[NH3+])CC2)cc(C[NH+](C)C)c1[O-] ZINC001205617258 1323218087 /nfs/dbraw/zinc/21/80/87/1323218087.db2.gz IQHJZISDLNITDI-GOEBONIOSA-N 2 3 335.492 2.269 20 10 EECDHP COc1cc(CN2CCC(C[NH+](C)C)CC2)cc(C[NH+](C)C)c1O ZINC001139256651 1314722300 /nfs/dbraw/zinc/72/23/00/1314722300.db2.gz GFUJDARKGODOGF-UHFFFAOYSA-N 2 3 335.492 2.236 20 10 EECDHP