smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CN(C[C@@H](O)C[NH+]1CCOCC1)C[C@@H](O)C[NH3+] ZINC000002924334 368369014 /nfs/dbraw/zinc/36/90/14/368369014.db2.gz AYVAORLANJRFAB-WDEREUQCSA-N 2 2 247.339 -2.069 50 0 BAAALP CN(C[C@H](O)C[NH3+])C[C@H](O)C[NH+]1CCOCC1 ZINC000004955833 323171914 /nfs/dbraw/zinc/17/19/14/323171914.db2.gz AYVAORLANJRFAB-MNOVXSKESA-N 2 2 247.339 -2.069 50 0 BAAALP CN(C[C@@H](O)C[NH3+])C[C@H](O)C[NH+]1CCOCC1 ZINC000004955834 323171927 /nfs/dbraw/zinc/17/19/27/323171927.db2.gz AYVAORLANJRFAB-QWRGUYRKSA-N 2 2 247.339 -2.069 50 0 BAAALP O=S1(=O)C[C@H](O)[C@@H]([NH2+]C2CC[NH2+]CC2)C1 ZINC000006811564 349852662 /nfs/dbraw/zinc/85/26/62/349852662.db2.gz WEONLLPTKPMWLC-IUCAKERBSA-N 2 2 234.321 -1.514 50 0 BAAALP C[NH+]1CCN(S(=O)(=O)CC[NH3+])CC1 ZINC000011755706 173092073 /nfs/dbraw/zinc/09/20/73/173092073.db2.gz OGZWPWSXFHWGTK-UHFFFAOYSA-N 2 2 207.299 -1.478 50 0 BAAALP CC[NH+]1CCN(S(=O)(=O)CC[NH3+])CC1 ZINC000011755707 342842916 /nfs/dbraw/zinc/84/29/16/342842916.db2.gz QOIBZJVZWHKZMU-UHFFFAOYSA-N 2 2 221.326 -1.088 50 0 BAAALP C[NH+]1CCN(S(=O)(=O)N2CC[NH2+]CC2)CC1 ZINC000012481152 173092088 /nfs/dbraw/zinc/09/20/88/173092088.db2.gz MJSQWKPWDNVIHJ-UHFFFAOYSA-N 2 2 248.352 -1.616 50 0 BAAALP O=C1CC[NH2+]CCNC(=O)CC[NH2+]CCN1 ZINC000015443890 342896561 /nfs/dbraw/zinc/89/65/61/342896561.db2.gz ADQVHJIRVCAHMY-UHFFFAOYSA-N 2 2 228.296 -1.808 50 0 BAAALP [NH3+]C[C@@H](O)COCC[NH+]1CCOCC1 ZINC000022205832 643539526 /nfs/dbraw/zinc/53/95/26/643539526.db2.gz ALJHSVJMRDDPSP-SECBINFHSA-N 2 2 204.270 -1.345 50 0 BAAALP [NH3+]C[C@H](O)COCC[NH+]1CCOCC1 ZINC000022205835 643539562 /nfs/dbraw/zinc/53/95/62/643539562.db2.gz ALJHSVJMRDDPSP-VIFPVBQESA-N 2 2 204.270 -1.345 50 0 BAAALP CN(C[C@H](O)C[NH3+])C[C@@H](O)C[NH+]1CCOCC1 ZINC000022205855 368373489 /nfs/dbraw/zinc/37/34/89/368373489.db2.gz AYVAORLANJRFAB-GHMZBOCLSA-N 2 2 247.339 -2.069 50 0 BAAALP [NH3+]CCNCC[NH2+]CCNCC[NH2+]CC[NH3+] ZINC000022465713 181396419 /nfs/dbraw/zinc/39/64/19/181396419.db2.gz LSHROXHEILXKHM-UHFFFAOYSA-N 4 2 232.376 -2.738 50 0 BAAALP O=C([C@H]1CCC[NH2+]1)N1CC[NH+](CCO)CC1 ZINC000035187948 343288988 /nfs/dbraw/zinc/28/89/88/343288988.db2.gz WZVAVPBLIQHLPK-SNVBAGLBSA-N 2 2 227.308 -1.125 50 0 BAAALP O=C([C@@H]1CCC[NH2+]1)N1CC[NH+](CCO)CC1 ZINC000035187949 343289088 /nfs/dbraw/zinc/28/90/88/343289088.db2.gz WZVAVPBLIQHLPK-JTQLQIEISA-N 2 2 227.308 -1.125 50 0 BAAALP C[C@H]([NH3+])C(=O)N1CC[NH+](CCO)CC1 ZINC000035609634 343300527 /nfs/dbraw/zinc/30/05/27/343300527.db2.gz BFCRDOHNLITDPN-QMMMGPOBSA-N 2 2 201.270 -1.530 50 0 BAAALP C[C@@H]([NH3+])C(=O)N1CC[NH+](CCO)CC1 ZINC000035609635 343300573 /nfs/dbraw/zinc/30/05/73/343300573.db2.gz BFCRDOHNLITDPN-MRVPVSSYSA-N 2 2 201.270 -1.530 50 0 BAAALP CC(C)([NH3+])C(=O)N1CC[NH+](CCO)CC1 ZINC000040920654 187264258 /nfs/dbraw/zinc/26/42/58/187264258.db2.gz NBAURTZZCOPCPC-UHFFFAOYSA-N 2 2 215.297 -1.140 50 0 BAAALP O=C([C@@H]1C[NH2+]CCO1)N1CC[NH+](CCO)CC1 ZINC000043708029 343709519 /nfs/dbraw/zinc/70/95/19/343709519.db2.gz BRRCJOSUPWKCDD-JTQLQIEISA-N 2 2 243.307 -1.889 50 0 BAAALP O=C([C@H]1C[NH2+]CCO1)N1CC[NH+](CCO)CC1 ZINC000043708030 342799270 /nfs/dbraw/zinc/79/92/70/342799270.db2.gz BRRCJOSUPWKCDD-SNVBAGLBSA-N 2 2 243.307 -1.889 50 0 BAAALP O=C1CC(=O)NCC[NH2+]CCC[NH2+]CCN1 ZINC000049943434 384578638 /nfs/dbraw/zinc/57/86/38/384578638.db2.gz BGVLBVASHIQNIO-UHFFFAOYSA-N 2 2 228.296 -1.808 50 0 BAAALP [NH3+]CCN(CC[NH3+])CC[NH+]1CCOCC1 ZINC000061806004 181390860 /nfs/dbraw/zinc/39/08/60/181390860.db2.gz VZADZZMQPMKFFM-UHFFFAOYSA-N 3 2 216.329 -1.462 50 0 BAAALP NC(=O)[C@@H]([NH3+])CC[N@H+]1CCCOCC1 ZINC000062533326 181265101 /nfs/dbraw/zinc/26/51/01/181265101.db2.gz WEPRNHXGOIIZTG-QMMMGPOBSA-N 2 2 201.270 -1.089 50 0 BAAALP NC(=O)[C@@H]([NH3+])CC[N@@H+]1CCCOCC1 ZINC000062533326 181265100 /nfs/dbraw/zinc/26/51/00/181265100.db2.gz WEPRNHXGOIIZTG-QMMMGPOBSA-N 2 2 201.270 -1.089 50 0 BAAALP [NH3+][C@@H]1[C@H]2CO[C@H](O2)[C@H]([N@H+]2CCC[C@H]2CO)[C@H]1O ZINC000067870515 388704305 /nfs/dbraw/zinc/70/43/05/388704305.db2.gz NMTUCAAUKBQRDV-ZESFFYIMSA-N 2 2 244.291 -1.745 50 0 biogenic,in-vitro BAAALP [NH3+][C@@H]1[C@H]2CO[C@H](O2)[C@H]([N@@H+]2CCC[C@H]2CO)[C@H]1O ZINC000067870515 388704302 /nfs/dbraw/zinc/70/43/02/388704302.db2.gz NMTUCAAUKBQRDV-ZESFFYIMSA-N 2 2 244.291 -1.745 50 0 biogenic,in-vitro BAAALP O=C([C@H]1COCC[NH2+]1)N1CC[NH+](CCO)CC1 ZINC000088357951 356663932 /nfs/dbraw/zinc/66/39/32/356663932.db2.gz DMHUVTCOISOYJQ-SNVBAGLBSA-N 2 2 243.307 -1.889 50 0 BAAALP O=C([C@@H]1COCC[NH2+]1)N1CC[NH+](CCO)CC1 ZINC000088357952 356664142 /nfs/dbraw/zinc/66/41/42/356664142.db2.gz DMHUVTCOISOYJQ-JTQLQIEISA-N 2 2 243.307 -1.889 50 0 BAAALP C[N@H+]1CCN(C(=O)CC[NH3+])[C@H](C[NH3+])C1 ZINC000097228740 173066097 /nfs/dbraw/zinc/06/60/97/173066097.db2.gz ONGOOJNMXWYOQQ-MRVPVSSYSA-N 3 2 200.286 -1.564 50 0 BAAALP C[N@@H+]1CCN(C(=O)CC[NH3+])[C@H](C[NH3+])C1 ZINC000097228740 173066096 /nfs/dbraw/zinc/06/60/96/173066096.db2.gz ONGOOJNMXWYOQQ-MRVPVSSYSA-N 3 2 200.286 -1.564 50 0 BAAALP C[N@H+]1CCN(C(=O)CC[NH3+])[C@@H](C[NH3+])C1 ZINC000097228742 173068083 /nfs/dbraw/zinc/06/80/83/173068083.db2.gz ONGOOJNMXWYOQQ-QMMMGPOBSA-N 3 2 200.286 -1.564 50 0 BAAALP C[N@@H+]1CCN(C(=O)CC[NH3+])[C@@H](C[NH3+])C1 ZINC000097228742 173068081 /nfs/dbraw/zinc/06/80/81/173068081.db2.gz ONGOOJNMXWYOQQ-QMMMGPOBSA-N 3 2 200.286 -1.564 50 0 BAAALP C[C@@H]1C[NH2+]CCN1C(=O)CN1CC[NH2+]CC1=O ZINC000125277233 345074270 /nfs/dbraw/zinc/07/42/70/345074270.db2.gz MJLFRZYOJAFXEZ-SECBINFHSA-N 2 2 240.307 -1.762 50 0 BAAALP C[C@H]1C[NH2+]CCN1C(=O)CN1CC[NH2+]CC1=O ZINC000126373142 343701088 /nfs/dbraw/zinc/70/10/88/343701088.db2.gz MJLFRZYOJAFXEZ-VIFPVBQESA-N 2 2 240.307 -1.762 50 0 BAAALP C[C@@H]1CN(C(=O)CN2CC[NH2+]CC2=O)CC[NH2+]1 ZINC000237421599 388595901 /nfs/dbraw/zinc/59/59/01/388595901.db2.gz GASUFKBMTWYXPY-SECBINFHSA-N 2 2 240.307 -1.762 50 0 BAAALP C[C@H]1CN(C(=O)CN2CC[NH2+]CC2=O)CC[NH2+]1 ZINC000237595541 388595530 /nfs/dbraw/zinc/59/55/30/388595530.db2.gz GASUFKBMTWYXPY-VIFPVBQESA-N 2 2 240.307 -1.762 50 0 BAAALP