smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name [NH3+]CCCN1CCN(CCCN2CC2)CC1 ZINC000019365981 181381001 /nfs/dbraw/zinc/38/10/01/181381001.db2.gz IEGRAUHTDNSRTG-UHFFFAOYSA-N 1 3 226.368 -0.342 40 0 BBABHO CN1CCN(CC2(O)CC[NH2+]CC2)CC1 ZINC000019685517 173080004 /nfs/dbraw/zinc/08/00/04/173080004.db2.gz MJCSXQPZYSYDQD-UHFFFAOYSA-N 1 3 213.325 -0.652 40 0 BBABHO CN(C)C[C@H](O)CN1CCC[NH2+]CC1 ZINC000064875903 388672320 /nfs/dbraw/zinc/67/23/20/388672320.db2.gz HDOPRTYZXSVLGK-JTQLQIEISA-N 1 3 201.314 -0.796 40 0 BBABHO CN(C)C[C@@H](O)CN1CCC[NH2+]CC1 ZINC000064875904 388672482 /nfs/dbraw/zinc/67/24/82/388672482.db2.gz HDOPRTYZXSVLGK-SNVBAGLBSA-N 1 3 201.314 -0.796 40 0 BBABHO CCN1CCCN(C[C@H](O)C[NH3+])CC1 ZINC000072220854 259319419 /nfs/dbraw/zinc/31/94/19/259319419.db2.gz LQQAMKWVRAHCOB-SNVBAGLBSA-N 1 3 201.314 -0.666 40 0 BBABHO C[N@H+]1CC[C@H](CN(C(=O)CN)C2CC2)C1 ZINC000079407026 173143478 /nfs/dbraw/zinc/14/34/78/173143478.db2.gz OILUFBNCTQTKTH-VIFPVBQESA-N 1 3 211.309 -0.112 40 0 BBABHO C[N@@H+]1CC[C@H](CN(C(=O)CN)C2CC2)C1 ZINC000079407026 173143477 /nfs/dbraw/zinc/14/34/77/173143477.db2.gz OILUFBNCTQTKTH-VIFPVBQESA-N 1 3 211.309 -0.112 40 0 BBABHO C[N@H+]1CC[C@@H](CN(C(=O)CN)C2CC2)C1 ZINC000079407028 173113857 /nfs/dbraw/zinc/11/38/57/173113857.db2.gz OILUFBNCTQTKTH-SECBINFHSA-N 1 3 211.309 -0.112 40 0 BBABHO C[N@@H+]1CC[C@@H](CN(C(=O)CN)C2CC2)C1 ZINC000079407028 173113856 /nfs/dbraw/zinc/11/38/56/173113856.db2.gz OILUFBNCTQTKTH-SECBINFHSA-N 1 3 211.309 -0.112 40 0 BBABHO C[N@@H+](C[C@@H]1CCN(C(=O)CN)C1)C1CC1 ZINC000079419371 384143786 /nfs/dbraw/zinc/14/37/86/384143786.db2.gz VTSKZFAPJIHPBJ-VIFPVBQESA-N 1 3 211.309 -0.112 40 0 BBABHO C[N@H+](C[C@@H]1CCN(C(=O)CN)C1)C1CC1 ZINC000079419371 384143776 /nfs/dbraw/zinc/14/37/76/384143776.db2.gz VTSKZFAPJIHPBJ-VIFPVBQESA-N 1 3 211.309 -0.112 40 0 BBABHO C[N@@H+](C[C@H]1CCN(C(=O)CN)C1)C1CC1 ZINC000079419374 384144232 /nfs/dbraw/zinc/14/42/32/384144232.db2.gz VTSKZFAPJIHPBJ-SECBINFHSA-N 1 3 211.309 -0.112 40 0 BBABHO C[N@H+](C[C@H]1CCN(C(=O)CN)C1)C1CC1 ZINC000079419374 384144229 /nfs/dbraw/zinc/14/42/29/384144229.db2.gz VTSKZFAPJIHPBJ-SECBINFHSA-N 1 3 211.309 -0.112 40 0 BBABHO C[NH+]1CCC(N2CCN(C(=O)CN)CC2)CC1 ZINC000083961033 345921451 /nfs/dbraw/zinc/92/14/51/345921451.db2.gz SFRYPFHUSRXXAH-UHFFFAOYSA-N 1 3 240.351 -0.817 40 0 BBABHO CN(C)CCn1ncc2c(c1=O)C[NH2+]CC2 ZINC000095098027 385484510 /nfs/dbraw/zinc/48/45/10/385484510.db2.gz GJSVAQYZOFTRDV-UHFFFAOYSA-N 1 3 222.292 -0.549 40 0 BBABHO C[NH+](C)CCCn1ncc2c(c1=O)CNCC2 ZINC000095098028 385483190 /nfs/dbraw/zinc/48/31/90/385483190.db2.gz HHQKFZNUSNMDTE-UHFFFAOYSA-N 1 3 236.319 -0.159 40 0 BBABHO CN(C)CCNC(=O)CO[C@@H]1CCC[NH2+]C1 ZINC000096510475 385249007 /nfs/dbraw/zinc/24/90/07/385249007.db2.gz NINPACOTMNQSKD-SNVBAGLBSA-N 1 3 229.324 -0.567 40 0 BBABHO CN(C)CCNC(=O)CO[C@H]1CCC[NH2+]C1 ZINC000096510476 385250025 /nfs/dbraw/zinc/25/00/25/385250025.db2.gz NINPACOTMNQSKD-JTQLQIEISA-N 1 3 229.324 -0.567 40 0 BBABHO COCCN(CC[NH3+])C1CCN(C)CC1 ZINC000096523723 174292132 /nfs/dbraw/zinc/29/21/32/174292132.db2.gz CJZGANBNNUFALM-UHFFFAOYSA-N 1 3 215.341 -0.012 40 0 BBABHO C[NH2+]CCN1CCN(C2CCN(C)CC2)CC1 ZINC000096523952 173354206 /nfs/dbraw/zinc/35/42/06/173354206.db2.gz NZXYQSRNJUEQMV-UHFFFAOYSA-N 1 3 240.395 -0.082 40 0 BBABHO C[C@@H]1C[C@H](C[NH3+])C[C@@]1(CN)S(C)(=O)=O ZINC000096532537 385285821 /nfs/dbraw/zinc/28/58/21/385285821.db2.gz UJJVKDJXDKLDJU-VGMNWLOBSA-N 1 3 220.338 -0.267 40 0 BBABHO C[C@H]1C[C@H](C[NH3+])C[C@@]1(CN)S(C)(=O)=O ZINC000096532539 177362271 /nfs/dbraw/zinc/36/22/71/177362271.db2.gz UJJVKDJXDKLDJU-CIUDSAMLSA-N 1 3 220.338 -0.267 40 0 BBABHO C[C@@H]1C[C@@H](C[NH3+])C[C@@]1(CN)S(C)(=O)=O ZINC000096532540 176369119 /nfs/dbraw/zinc/36/91/19/176369119.db2.gz UJJVKDJXDKLDJU-HLTSFMKQSA-N 1 3 220.338 -0.267 40 0 BBABHO C[C@H]1C[C@@H](C[NH3+])C[C@@]1(CN)S(C)(=O)=O ZINC000096532542 177324952 /nfs/dbraw/zinc/32/49/52/177324952.db2.gz UJJVKDJXDKLDJU-YIZRAAEISA-N 1 3 220.338 -0.267 40 0 BBABHO CCN1CCCN(C[C@@H](O)C[NH3+])CC1 ZINC000108380321 259535282 /nfs/dbraw/zinc/53/52/82/259535282.db2.gz LQQAMKWVRAHCOB-JTQLQIEISA-N 1 3 201.314 -0.666 40 0 BBABHO C[C@@H]1C[C@@H](C[NH3+])C[C@]1(CN)S(C)(=O)=O ZINC000110770904 369978198 /nfs/dbraw/zinc/97/81/98/369978198.db2.gz UJJVKDJXDKLDJU-IWSPIJDZSA-N 1 3 220.338 -0.267 40 0 BBABHO C[C@@H]1C[C@H](C[NH3+])C[C@]1(CN)S(C)(=O)=O ZINC000110770908 369978161 /nfs/dbraw/zinc/97/81/61/369978161.db2.gz UJJVKDJXDKLDJU-HRDYMLBCSA-N 1 3 220.338 -0.267 40 0 BBABHO C[NH2+]CC(=O)N1CCN(c2ccncc2)CC1 ZINC000197486333 343791529 /nfs/dbraw/zinc/79/15/29/343791529.db2.gz GIBBERWANMKZON-UHFFFAOYSA-N 1 3 234.303 -0.050 40 0 BBABHO CC(=O)N[C@H]1C[NH2+]C2(C1)CCN(C)CC2 ZINC000205702512 368359879 /nfs/dbraw/zinc/35/98/79/368359879.db2.gz OBCZYVVMKFKYRC-SNVBAGLBSA-N 1 3 211.309 -0.051 40 0 BBABHO CC(=O)N[C@@H]1C[NH2+]C2(C1)CCN(C)CC2 ZINC000205702526 368358084 /nfs/dbraw/zinc/35/80/84/368358084.db2.gz OBCZYVVMKFKYRC-JTQLQIEISA-N 1 3 211.309 -0.051 40 0 BBABHO CCS(=O)(=O)C1(CN)CC[NH2+]CC1 ZINC000217929167 388384158 /nfs/dbraw/zinc/38/41/58/388384158.db2.gz ZNOOSFAEXNHBCY-UHFFFAOYSA-N 1 3 206.311 -0.498 40 0 BBABHO CS(=O)(=O)[C@@H]1CCC(CN)(C[NH3+])C1 ZINC000217936481 388384249 /nfs/dbraw/zinc/38/42/49/388384249.db2.gz XVLYFNJTEFXORV-SSDOTTSWSA-N 1 3 206.311 -0.513 40 0 BBABHO CS(=O)(=O)[C@H]1CCC(CN)(C[NH3+])C1 ZINC000217936562 175436324 /nfs/dbraw/zinc/43/63/24/175436324.db2.gz XVLYFNJTEFXORV-ZETCQYMHSA-N 1 3 206.311 -0.513 40 0 BBABHO CCS(=O)(=O)[C@@H]1CCC(CN)(C[NH3+])C1 ZINC000217946977 388384002 /nfs/dbraw/zinc/38/40/02/388384002.db2.gz KDMQGJHURIHGBE-MRVPVSSYSA-N 1 3 220.338 -0.123 40 0 BBABHO CCS(=O)(=O)[C@H]1CCC(CN)(C[NH3+])C1 ZINC000217947054 388575127 /nfs/dbraw/zinc/57/51/27/388575127.db2.gz KDMQGJHURIHGBE-QMMMGPOBSA-N 1 3 220.338 -0.123 40 0 BBABHO [NH3+][C@@H]1CCC[C@@H]1NCCN1CCOCC1 ZINC000218870027 388392969 /nfs/dbraw/zinc/39/29/69/388392969.db2.gz GDHYWTGUSCXMEB-MNOVXSKESA-N 1 3 213.325 -0.212 40 0 BBABHO [NH3+][C@H]1CCC[C@@H]1NCCN1CCOCC1 ZINC000218870074 388393052 /nfs/dbraw/zinc/39/30/52/388393052.db2.gz GDHYWTGUSCXMEB-QWRGUYRKSA-N 1 3 213.325 -0.212 40 0 BBABHO [NH3+][C@@H]1CCC[C@H]1NCCN1CCOCC1 ZINC000218870143 398328910 /nfs/dbraw/zinc/32/89/10/398328910.db2.gz GDHYWTGUSCXMEB-GHMZBOCLSA-N 1 3 213.325 -0.212 40 0 BBABHO [NH3+][C@H]1CCC[C@H]1NCCN1CCOCC1 ZINC000218870198 398328964 /nfs/dbraw/zinc/32/89/64/398328964.db2.gz GDHYWTGUSCXMEB-WDEREUQCSA-N 1 3 213.325 -0.212 40 0 BBABHO NCC(=O)N1CCN(c2cc[nH+]cc2)CC1 ZINC000221663731 343792875 /nfs/dbraw/zinc/79/28/75/343792875.db2.gz SNFJRRJIMUZABD-UHFFFAOYSA-N 1 3 220.276 -0.311 40 0 BBABHO CN(C)C(=O)[C@@H](C[NH3+])C1CCN(C)CC1 ZINC000242538997 387684616 /nfs/dbraw/zinc/68/46/16/387684616.db2.gz JKXLMDDMYKLKIE-JTQLQIEISA-N 1 3 213.325 -0.009 40 0 BBABHO CN(C)C(=O)[C@H](C[NH3+])C1CCN(C)CC1 ZINC000242538999 387683204 /nfs/dbraw/zinc/68/32/04/387683204.db2.gz JKXLMDDMYKLKIE-SNVBAGLBSA-N 1 3 213.325 -0.009 40 0 BBABHO [NH3+]C[C@@H]1C[C@H](O)[C@H](O)[C@H]1N1CCCCC1 ZINC000257218778 385752049 /nfs/dbraw/zinc/75/20/49/385752049.db2.gz DEJXZNWWOBRMQD-NAKRPEOUSA-N 1 3 214.309 -0.459 40 0 BBABHO NC[C@@H]1C[C@H](O)[C@H](O)[C@H]1[NH+]1CCCCC1 ZINC000257218778 385752043 /nfs/dbraw/zinc/75/20/43/385752043.db2.gz DEJXZNWWOBRMQD-NAKRPEOUSA-N 1 3 214.309 -0.459 40 0 BBABHO CNCC(=O)N1CC[C@@](O)(C[NH+]2CCCC2)C1 ZINC000257244586 173327927 /nfs/dbraw/zinc/32/79/27/173327927.db2.gz ILYPLCMKICQJTD-GFCCVEGCSA-N 1 3 241.335 -0.735 40 0 BBABHO CNCC(=O)N1CC[C@](O)(C[NH+]2CCCC2)C1 ZINC000257244587 173327472 /nfs/dbraw/zinc/32/74/72/173327472.db2.gz ILYPLCMKICQJTD-LBPRGKRZSA-N 1 3 241.335 -0.735 40 0 BBABHO [NH3+][C@@H]1CC[C@H](O)[C@@H](N2CCCCC2)[C@@H]1O ZINC000257292974 385760148 /nfs/dbraw/zinc/76/01/48/385760148.db2.gz QNQIJGHAIPPDPR-LMLFDSFASA-N 1 3 214.309 -0.316 40 0 BBABHO N[C@@H]1CC[C@H](O)[C@@H]([NH+]2CCCCC2)[C@@H]1O ZINC000257292974 385760143 /nfs/dbraw/zinc/76/01/43/385760143.db2.gz QNQIJGHAIPPDPR-LMLFDSFASA-N 1 3 214.309 -0.316 40 0 BBABHO NC[C@@H]1C[C@H](O)[C@H](O)[C@H]1[NH+]1CCCC1 ZINC000257329760 385765480 /nfs/dbraw/zinc/76/54/80/385765480.db2.gz XLKIKZFUKWMGNR-XKNYDFJKSA-N 1 3 200.282 -0.849 40 0 BBABHO C[C@@H]1CN(C(=O)C2(N)CC2)C[C@@]1(C)C[NH3+] ZINC000335397024 136092985 /nfs/dbraw/zinc/09/29/85/136092985.db2.gz RLVLORDAFRTKSY-PSASIEDQSA-N 1 3 211.309 -0.079 40 0 BBABHO NCC(=O)N1CCC([NH+]2CCSCC2)CC1 ZINC000409426019 343821278 /nfs/dbraw/zinc/82/12/78/343821278.db2.gz HGCDMPJSKBFVGL-UHFFFAOYSA-N 1 3 243.376 -0.015 40 0 BBABHO CN1CCC(N2CCN(C(N)=[NH2+])CC2)CC1 ZINC000409427574 343801278 /nfs/dbraw/zinc/80/12/78/343801278.db2.gz JVDNCYFESPXRPS-UHFFFAOYSA-N 1 3 225.340 -0.408 40 0 BBABHO CN(C)CCNc1cc(OCC[NH3+])ncn1 ZINC000409429072 343804581 /nfs/dbraw/zinc/80/45/81/343804581.db2.gz BHVRVVLYSVVKQG-UHFFFAOYSA-N 1 3 225.296 -0.212 40 0 BBABHO CCN1C(=O)[C@H]2CN(CCC[NH3+])C[C@H]2C1=O ZINC000409431515 343823362 /nfs/dbraw/zinc/82/33/62/343823362.db2.gz SNJPFDYSFWULQW-DTORHVGOSA-N 1 3 225.292 -0.728 40 0 BBABHO CCN1C(=O)[C@H]2CN(CCC[NH3+])C[C@@H]2C1=O ZINC000409431516 343823558 /nfs/dbraw/zinc/82/35/58/343823558.db2.gz SNJPFDYSFWULQW-IUCAKERBSA-N 1 3 225.292 -0.728 40 0 BBABHO CCN1C(=O)[C@@H]2CN(CCC[NH3+])C[C@H]2C1=O ZINC000409431517 343823381 /nfs/dbraw/zinc/82/33/81/343823381.db2.gz SNJPFDYSFWULQW-RKDXNWHRSA-N 1 3 225.292 -0.728 40 0 BBABHO CN1C(=O)[C@H]2C[N@H+](C3CCNCC3)C[C@H]2C1=O ZINC000409433492 343829286 /nfs/dbraw/zinc/82/92/86/343829286.db2.gz YLIOKMFFZHODLV-AOOOYVTPSA-N 1 3 237.303 -0.715 40 0 BBABHO CN1C(=O)[C@H]2C[N@@H+](C3CCNCC3)C[C@H]2C1=O ZINC000409433492 343829284 /nfs/dbraw/zinc/82/92/84/343829284.db2.gz YLIOKMFFZHODLV-AOOOYVTPSA-N 1 3 237.303 -0.715 40 0 BBABHO CN1C(=O)[C@@H]2C[NH+](C3CCNCC3)C[C@H]2C1=O ZINC000409433496 343829214 /nfs/dbraw/zinc/82/92/14/343829214.db2.gz YLIOKMFFZHODLV-NXEZZACHSA-N 1 3 237.303 -0.715 40 0 BBABHO CN1C(=O)[C@H]2C[NH+](C3CCNCC3)C[C@@H]2C1=O ZINC000409433498 343829166 /nfs/dbraw/zinc/82/91/66/343829166.db2.gz YLIOKMFFZHODLV-UWVGGRQHSA-N 1 3 237.303 -0.715 40 0 BBABHO