smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name NC1=[NH+]NC2=C(c3ccc(F)cc3)NNN12 ZINC000000038200 181338645 /nfs/dbraw/zinc/33/86/45/181338645.db2.gz GREXTBIQGWQGEX-UHFFFAOYSA-N 1 1 220.211 -0.391 40 0 BBABMO NC1=[NH+]NC2=C(c3ccccc3F)NNN12 ZINC000000038201 181339135 /nfs/dbraw/zinc/33/91/35/181339135.db2.gz JHBLCMMIDYFIJZ-UHFFFAOYSA-N 1 1 220.211 -0.391 40 0 BBABMO Nc1[nH+]cnc2c1ccn2COCCO ZINC000001537303 384402199 /nfs/dbraw/zinc/40/21/99/384402199.db2.gz MRFDOXAECUKAFK-UHFFFAOYSA-N 1 1 208.221 -0.020 40 0 BBABMO Cc1[nH+]ccn1Cc1c(N)[nH]c(N)nc1=O ZINC000001562099 180268808 /nfs/dbraw/zinc/26/88/08/180268808.db2.gz WZXFLFATTZDXNQ-UHFFFAOYSA-N 1 1 220.236 -0.512 40 0 BBABMO Nc1[nH+]cnc2c1ccn2C[C@@H](O)CO ZINC000001578384 384407282 /nfs/dbraw/zinc/40/72/82/384407282.db2.gz DBFJNULHNCDUNJ-ZCFIWIBFSA-N 1 1 208.221 -0.633 40 0 BBABMO CN(C)c1[nH+]cnc2c1ccn2C[C@@H](O)CO ZINC000001578388 342704014 /nfs/dbraw/zinc/70/40/14/342704014.db2.gz MOMCOIFXHHXBNB-MRVPVSSYSA-N 1 1 236.275 -0.150 40 0 BBABMO O=c1cc[nH]c(=O)n1C[NH+]1CCCCC1 ZINC000001598282 342704980 /nfs/dbraw/zinc/70/49/80/342704980.db2.gz PMXNHMMZRAJAMY-UHFFFAOYSA-N 1 1 209.249 -0.020 40 0 BBABMO COC(=O)CNC(=O)[C@H]1CSC(C)(C)[NH2+]1 ZINC000001707311 342710476 /nfs/dbraw/zinc/71/04/76/342710476.db2.gz BWMKHGJOVOVKNB-ZCFIWIBFSA-N 1 1 232.305 -0.283 40 0 BBABMO CCn1nccc1C(=O)NN1CC[NH+](C)CC1 ZINC000002782337 353478077 /nfs/dbraw/zinc/47/80/77/353478077.db2.gz XVVCCVHQSFGFFY-UHFFFAOYSA-N 1 1 237.307 -0.205 40 0 BBABMO OCC[NH+](CCO)Cn1nnc2ccccc21 ZINC000003160376 183067653 /nfs/dbraw/zinc/06/76/53/183067653.db2.gz WKZLYSXRFUGBPI-UHFFFAOYSA-N 1 1 236.275 -0.325 40 0 BBABMO COCCNC(=S)N1CC[NH+](C)CC1 ZINC000004546187 174330395 /nfs/dbraw/zinc/33/03/95/174330395.db2.gz RHIZXZMAAHTHLY-UHFFFAOYSA-N 1 1 217.338 -0.245 40 0 BBABMO COC(=O)CNC(=O)[C@@H]1CSC(C)(C)[NH2+]1 ZINC000005014655 342756623 /nfs/dbraw/zinc/75/66/23/342756623.db2.gz BWMKHGJOVOVKNB-LURJTMIESA-N 1 1 232.305 -0.283 40 0 BBABMO N=C1NC(=O)[C@@H](CSC(N)=[NH2+])S1 ZINC000005369086 181191928 /nfs/dbraw/zinc/19/19/28/181191928.db2.gz BSXBWLNKVAVZKU-UWTATZPHSA-N 1 1 204.280 -0.221 40 0 BBABMO N=C1NC(=O)[C@H](CSC(N)=[NH2+])S1 ZINC000005369125 181192784 /nfs/dbraw/zinc/19/27/84/181192784.db2.gz BSXBWLNKVAVZKU-REOHCLBHSA-N 1 1 204.280 -0.221 40 0 BBABMO Nc1[nH+]cnc2c1ccn2C[C@H](O)CO ZINC000005594584 181809101 /nfs/dbraw/zinc/80/91/01/181809101.db2.gz DBFJNULHNCDUNJ-LURJTMIESA-N 1 1 208.221 -0.633 40 0 BBABMO C[NH+]1CCN(C(=O)c2ccc(=O)[nH]n2)CC1 ZINC000005817845 173071959 /nfs/dbraw/zinc/07/19/59/173071959.db2.gz JLMJCLLSHWODMW-UHFFFAOYSA-N 1 1 222.248 -0.843 40 0 BBABMO CN(C)c1[nH+]cnc2c1ccn2C[C@H](O)CO ZINC000006374977 342776956 /nfs/dbraw/zinc/77/69/56/342776956.db2.gz MOMCOIFXHHXBNB-QMMMGPOBSA-N 1 1 236.275 -0.150 40 0 BBABMO Cc1cc(NCC[NH3+])nc(N2CCOCC2)n1 ZINC000008731110 383929913 /nfs/dbraw/zinc/92/99/13/383929913.db2.gz LIYTVWBPMXOVPD-UHFFFAOYSA-N 1 1 237.307 -0.008 40 0 BBABMO CCOC(=O)C1C(=O)N2CCCC[C@H]2[C@@H]1[NH3+] ZINC000012650400 170256918 /nfs/dbraw/zinc/25/69/18/170256918.db2.gz TTYRELSLCVFSGM-CIUDSAMLSA-N 1 1 226.276 -0.112 40 0 BBABMO CCOC(=O)C1C(=O)N2CCCC[C@H]2[C@H]1[NH3+] ZINC000012650408 170256840 /nfs/dbraw/zinc/25/68/40/170256840.db2.gz TTYRELSLCVFSGM-XHNCKOQMSA-N 1 1 226.276 -0.112 40 0 BBABMO C[NH+]1CCN(c2nc(N)cc(N)n2)CC1 ZINC000013637642 132243713 /nfs/dbraw/zinc/24/37/13/132243713.db2.gz KDVITMYBDRMONC-UHFFFAOYSA-N 1 1 208.269 -0.607 40 0 BBABMO O=C(C[NH+]1CCC(O)CC1)NC[C@@H]1CCCO1 ZINC000016338494 136275031 /nfs/dbraw/zinc/27/50/31/136275031.db2.gz CNQDDQKFJGFTLQ-NSHDSACASA-N 1 1 242.319 -0.262 40 0 BBABMO O=C(C[NH+]1CCC(O)CC1)NC[C@H]1CCCO1 ZINC000016338495 136275011 /nfs/dbraw/zinc/27/50/11/136275011.db2.gz CNQDDQKFJGFTLQ-LLVKDONJSA-N 1 1 242.319 -0.262 40 0 BBABMO CN1CCC[C@@H](NNCC[NH+](C)C)C1 ZINC000019167109 384509180 /nfs/dbraw/zinc/50/91/80/384509180.db2.gz ROPGTZJTQAZQKZ-SNVBAGLBSA-N 1 1 200.330 -0.264 40 0 BBABMO CN1CCC[C@H](NNCC[NH+](C)C)C1 ZINC000019167111 384510242 /nfs/dbraw/zinc/51/02/42/384510242.db2.gz ROPGTZJTQAZQKZ-JTQLQIEISA-N 1 1 200.330 -0.264 40 0 BBABMO CCN(CCO)CC[N@@H+](CC)CCO ZINC000019365084 384515616 /nfs/dbraw/zinc/51/56/16/384515616.db2.gz LBKQJGBYHPBRDC-UHFFFAOYSA-N 1 1 204.314 -0.385 40 0 BBABMO COC(=O)CC[N@H+]1CCN(CCO)C[C@@H]1C ZINC000019365447 342946802 /nfs/dbraw/zinc/94/68/02/342946802.db2.gz UVEJQVMATQJGOG-JTQLQIEISA-N 1 1 230.308 -0.452 40 0 BBABMO COC(=O)CC[N@@H+]1CCN(CCO)C[C@@H]1C ZINC000019365447 342946801 /nfs/dbraw/zinc/94/68/01/342946801.db2.gz UVEJQVMATQJGOG-JTQLQIEISA-N 1 1 230.308 -0.452 40 0 BBABMO COC(=O)CCN1CC[N@@H+](CCO)C[C@@H]1C ZINC000019365447 342946799 /nfs/dbraw/zinc/94/67/99/342946799.db2.gz UVEJQVMATQJGOG-JTQLQIEISA-N 1 1 230.308 -0.452 40 0 BBABMO CC[C@@H](C)COC[C@H](O)C[NH2+]CCN ZINC000019368976 347322588 /nfs/dbraw/zinc/32/25/88/347322588.db2.gz YQXQPSOIDVKPBR-NXEZZACHSA-N 1 1 204.314 -0.042 40 0 BBABMO CC[C@@H](C)COC[C@@H](O)C[NH2+]CCN ZINC000019368980 347322548 /nfs/dbraw/zinc/32/25/48/347322548.db2.gz YQXQPSOIDVKPBR-ZJUUUORDSA-N 1 1 204.314 -0.042 40 0 BBABMO O=c1[nH]c(-c2cnccn2)nc2c1C[NH2+]CC2 ZINC000019403859 358433516 /nfs/dbraw/zinc/43/35/16/358433516.db2.gz RFRKKRRGLRDGJK-UHFFFAOYSA-N 1 1 229.243 -0.127 40 0 BBABMO [NH3+]CC1CCN(CC(=O)N2CCOCC2)CC1 ZINC000019843223 181365358 /nfs/dbraw/zinc/36/53/58/181365358.db2.gz KHACPELVGPPILZ-UHFFFAOYSA-N 1 1 241.335 -0.484 40 0 BBABMO C[C@@H](O)CN1CC[N@@H+](C[C@@H](C)O)[C@@H](C)C1 ZINC000019864684 177255219 /nfs/dbraw/zinc/25/52/19/177255219.db2.gz GPXSTLAIBOEFST-HBNTYKKESA-N 1 1 216.325 -0.246 40 0 BBABMO C[C@@H](O)CN1CC[N@H+](C[C@@H](C)O)[C@@H](C)C1 ZINC000019864684 177255218 /nfs/dbraw/zinc/25/52/18/177255218.db2.gz GPXSTLAIBOEFST-HBNTYKKESA-N 1 1 216.325 -0.246 40 0 BBABMO C[C@@H](O)CN1CC[N@@H+](C[C@@H](C)O)C[C@@H]1C ZINC000019864684 177255215 /nfs/dbraw/zinc/25/52/15/177255215.db2.gz GPXSTLAIBOEFST-HBNTYKKESA-N 1 1 216.325 -0.246 40 0 BBABMO C[NH+](C)C[C@H]1O[C@@H](CO)[C@@H](O)[C@H]1N1CCCC1 ZINC000020465059 388771815 /nfs/dbraw/zinc/77/18/15/388771815.db2.gz ZGMJCSLFRXGNDQ-NOOOWODRSA-N 1 1 244.335 -0.867 40 0 biogenic,in-vitro BBABMO COC(=O)CC[N@H+]1CCN(CCO)C[C@H]1C ZINC000022038866 343037566 /nfs/dbraw/zinc/03/75/66/343037566.db2.gz UVEJQVMATQJGOG-SNVBAGLBSA-N 1 1 230.308 -0.452 40 0 BBABMO COC(=O)CC[N@@H+]1CCN(CCO)C[C@H]1C ZINC000022038866 343037565 /nfs/dbraw/zinc/03/75/65/343037565.db2.gz UVEJQVMATQJGOG-SNVBAGLBSA-N 1 1 230.308 -0.452 40 0 BBABMO COC(=O)CCN1CC[N@@H+](CCO)C[C@H]1C ZINC000022038866 343037564 /nfs/dbraw/zinc/03/75/64/343037564.db2.gz UVEJQVMATQJGOG-SNVBAGLBSA-N 1 1 230.308 -0.452 40 0 BBABMO CC(C)OC[C@H](O)CN1CC[NH+](CCO)CC1 ZINC000022461788 167269099 /nfs/dbraw/zinc/26/90/99/167269099.db2.gz WBNJTDPCGQESBM-GFCCVEGCSA-N 1 1 246.351 -0.618 40 0 BBABMO CC(C)OC[C@@H](O)CN1CC[NH+](CCO)CC1 ZINC000022461794 167262691 /nfs/dbraw/zinc/26/26/91/167262691.db2.gz WBNJTDPCGQESBM-LBPRGKRZSA-N 1 1 246.351 -0.618 40 0 BBABMO C[C@@H](O)CN1CC[N@@H+](C[C@@H](C)O)[C@H](C)C1 ZINC000022577531 343051852 /nfs/dbraw/zinc/05/18/52/343051852.db2.gz GPXSTLAIBOEFST-GMTAPVOTSA-N 1 1 216.325 -0.246 40 0 BBABMO C[C@@H](O)CN1CC[N@H+](C[C@@H](C)O)[C@H](C)C1 ZINC000022577531 343051850 /nfs/dbraw/zinc/05/18/50/343051850.db2.gz GPXSTLAIBOEFST-GMTAPVOTSA-N 1 1 216.325 -0.246 40 0 BBABMO C[C@@H](O)CN1CC[N@@H+](C[C@@H](C)O)C[C@H]1C ZINC000022577531 343051848 /nfs/dbraw/zinc/05/18/48/343051848.db2.gz GPXSTLAIBOEFST-GMTAPVOTSA-N 1 1 216.325 -0.246 40 0 BBABMO C[NH+]1CCN(CC(=O)NC[C@@H]2CCCO2)CC1 ZINC000022585643 173079433 /nfs/dbraw/zinc/07/94/33/173079433.db2.gz CIWZJVSWAPMGBZ-NSHDSACASA-N 1 1 241.335 -0.471 40 0 BBABMO C[NH+]1CCN(CC(=O)NC[C@H]2CCCO2)CC1 ZINC000022585647 173078492 /nfs/dbraw/zinc/07/84/92/173078492.db2.gz CIWZJVSWAPMGBZ-LLVKDONJSA-N 1 1 241.335 -0.471 40 0 BBABMO COCCNC(=O)[C@H](C)N1CC[NH+](C)CC1 ZINC000022585810 174326346 /nfs/dbraw/zinc/32/63/46/174326346.db2.gz BKSRSLZZPSOHDB-JTQLQIEISA-N 1 1 229.324 -0.615 40 0 BBABMO COCCNC(=O)[C@@H](C)N1CC[NH+](C)CC1 ZINC000022585814 174325971 /nfs/dbraw/zinc/32/59/71/174325971.db2.gz BKSRSLZZPSOHDB-SNVBAGLBSA-N 1 1 229.324 -0.615 40 0 BBABMO NC(=O)[C@H]1CN(Cc2ccccc2)CC[NH2+]1 ZINC000022873212 181283544 /nfs/dbraw/zinc/28/35/44/181283544.db2.gz WGIWJDQRXFTODM-LLVKDONJSA-N 1 1 219.288 -0.054 40 0 BBABMO NC(=O)[C@H]1C[N@@H+](Cc2ccccc2)CCN1 ZINC000022873212 181283542 /nfs/dbraw/zinc/28/35/42/181283542.db2.gz WGIWJDQRXFTODM-LLVKDONJSA-N 1 1 219.288 -0.054 40 0 BBABMO NC(=O)[C@@H]1CN(Cc2ccccc2)CC[NH2+]1 ZINC000022873227 181272264 /nfs/dbraw/zinc/27/22/64/181272264.db2.gz WGIWJDQRXFTODM-NSHDSACASA-N 1 1 219.288 -0.054 40 0 BBABMO NC(=O)[C@@H]1C[N@@H+](Cc2ccccc2)CCN1 ZINC000022873227 181272261 /nfs/dbraw/zinc/27/22/61/181272261.db2.gz WGIWJDQRXFTODM-NSHDSACASA-N 1 1 219.288 -0.054 40 0 BBABMO CC(C)[C@@H]1N[C@@H](O)[C@H](C(C)C)[NH2+][C@@H]1O ZINC000022937024 384780347 /nfs/dbraw/zinc/78/03/47/384780347.db2.gz HAISJRNRDKAUQG-AATLWQCWSA-N 1 1 202.298 -0.135 40 0 BBABMO Cc1cc(=O)[nH]c(N2CC[NH+](CCO)CC2)n1 ZINC000024252043 132333346 /nfs/dbraw/zinc/33/33/46/132333346.db2.gz LHDBKNPDTHFLEF-UHFFFAOYSA-N 1 1 238.291 -0.807 40 0 BBABMO CN(C)S(=O)(=O)Nc1c[nH+]ccc1N ZINC000026894994 384886130 /nfs/dbraw/zinc/88/61/30/384886130.db2.gz LWDHYNZDGQLMDA-UHFFFAOYSA-N 1 1 216.266 -0.118 40 0 BBABMO CC(C)NC(=O)C[N@H+]1CCC[C@@H](O)C1 ZINC000028659815 167052891 /nfs/dbraw/zinc/05/28/91/167052891.db2.gz NGAJQKCTVFXKEW-SECBINFHSA-N 1 1 200.282 -0.032 40 0 BBABMO CC(C)NC(=O)C[N@H+]1CCC[C@H](O)C1 ZINC000028659817 167052533 /nfs/dbraw/zinc/05/25/33/167052533.db2.gz NGAJQKCTVFXKEW-VIFPVBQESA-N 1 1 200.282 -0.032 40 0 BBABMO C[NH+]1CCN(C(=O)CN2CCCC2=O)CC1 ZINC000031425044 173068126 /nfs/dbraw/zinc/06/81/26/173068126.db2.gz LFLAABFVKDLEMT-UHFFFAOYSA-N 1 1 225.292 -0.617 40 0 BBABMO C[C@@H]1OC[C@@H]2O[C@@H](C)O[C@@H]([C@@H]3C[NH2+]3)[C@@H]2O1 ZINC000031739529 343223492 /nfs/dbraw/zinc/22/34/92/343223492.db2.gz RFSALWUIQJLWHY-NLQNWPTQSA-N 1 1 215.249 -0.150 40 0 BBABMO C[C@H]1OC[C@@H]2O[C@@H](C)O[C@@H]([C@@H]3C[NH2+]3)[C@@H]2O1 ZINC000031739533 385100518 /nfs/dbraw/zinc/10/05/18/385100518.db2.gz RFSALWUIQJLWHY-UXRPAEDSSA-N 1 1 215.249 -0.150 40 0 BBABMO C[C@@H]1OC[C@H]2O[C@@H](C)O[C@@H]([C@@H]3C[NH2+]3)[C@@H]2O1 ZINC000031739536 385100367 /nfs/dbraw/zinc/10/03/67/385100367.db2.gz RFSALWUIQJLWHY-WJACCPHDSA-N 1 1 215.249 -0.150 40 0 BBABMO C[C@H]1OC[C@H]2O[C@@H](C)O[C@@H]([C@@H]3C[NH2+]3)[C@@H]2O1 ZINC000031739541 385099194 /nfs/dbraw/zinc/09/91/94/385099194.db2.gz RFSALWUIQJLWHY-AZVNGCGHSA-N 1 1 215.249 -0.150 40 0 BBABMO CCOC(=O)C(=O)NCCC[NH+]1CCOCC1 ZINC000031830020 170183860 /nfs/dbraw/zinc/18/38/60/170183860.db2.gz LQCTTXATDYUYKR-UHFFFAOYSA-N 1 1 244.291 -0.612 40 0 BBABMO COCCNC(=O)C[N@H+]1CCC[C@@H](O)C1 ZINC000032758335 343779983 /nfs/dbraw/zinc/77/99/83/343779983.db2.gz UWUBFBYTMCUYLE-SECBINFHSA-N 1 1 216.281 -0.794 40 0 BBABMO COCCNC(=O)C[N@@H+]1CCC[C@@H](O)C1 ZINC000032758335 343779980 /nfs/dbraw/zinc/77/99/80/343779980.db2.gz UWUBFBYTMCUYLE-SECBINFHSA-N 1 1 216.281 -0.794 40 0 BBABMO COCCNC(=O)C[N@H+]1CCC[C@H](O)C1 ZINC000032758336 343780018 /nfs/dbraw/zinc/78/00/18/343780018.db2.gz UWUBFBYTMCUYLE-VIFPVBQESA-N 1 1 216.281 -0.794 40 0 BBABMO COCCNC(=O)C[N@@H+]1CCC[C@H](O)C1 ZINC000032758336 343780016 /nfs/dbraw/zinc/78/00/16/343780016.db2.gz UWUBFBYTMCUYLE-VIFPVBQESA-N 1 1 216.281 -0.794 40 0 BBABMO O=C(C[N@@H+]1CCC[C@@H](O)C1)NC[C@@H]1CCCO1 ZINC000032758405 133745148 /nfs/dbraw/zinc/74/51/48/133745148.db2.gz NBGIXAAVZOXVKR-MNOVXSKESA-N 1 1 242.319 -0.262 40 0 BBABMO O=C(C[N@H+]1CCC[C@@H](O)C1)NC[C@@H]1CCCO1 ZINC000032758405 133745147 /nfs/dbraw/zinc/74/51/47/133745147.db2.gz NBGIXAAVZOXVKR-MNOVXSKESA-N 1 1 242.319 -0.262 40 0 BBABMO O=C(C[N@@H+]1CCC[C@H](O)C1)NC[C@@H]1CCCO1 ZINC000032758406 354543846 /nfs/dbraw/zinc/54/38/46/354543846.db2.gz NBGIXAAVZOXVKR-QWRGUYRKSA-N 1 1 242.319 -0.262 40 0 BBABMO O=C(C[N@H+]1CCC[C@H](O)C1)NC[C@@H]1CCCO1 ZINC000032758406 354543843 /nfs/dbraw/zinc/54/38/43/354543843.db2.gz 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384044762 /nfs/dbraw/zinc/04/47/62/384044762.db2.gz FTQCRWYLGOVEAL-UHFFFAOYSA-N 1 1 217.250 -0.732 40 0 BBABMO O=C(C[NH+]1CCCCC1)N1CCNCC1 ZINC000095093695 384892027 /nfs/dbraw/zinc/89/20/27/384892027.db2.gz KYTKTQOKXDCSJY-UHFFFAOYSA-N 1 1 211.309 -0.096 40 0 BBABMO [NH3+]Cc1nc(CC(=O)N2CCCC2)no1 ZINC000095095729 385142927 /nfs/dbraw/zinc/14/29/27/385142927.db2.gz GLUPIJRFBABWLH-UHFFFAOYSA-N 1 1 210.237 -0.307 40 0 BBABMO [NH3+]Cc1nc(CC(=O)NCc2ccco2)no1 ZINC000095095733 385142398 /nfs/dbraw/zinc/14/23/98/385142398.db2.gz KWLOHCUHLORDAA-UHFFFAOYSA-N 1 1 236.231 -0.020 40 0 BBABMO O=C([C@H]1CCC[N@H+]1C[C@@H]1CO1)N1CCOCC1 ZINC000095097830 385450359 /nfs/dbraw/zinc/45/03/59/385450359.db2.gz OBOQIELAMFFKRS-GHMZBOCLSA-N 1 1 240.303 -0.292 40 0 BBABMO O=C([C@@H]1CCC[N@H+]1C[C@@H]1CO1)N1CCOCC1 ZINC000095097831 385450134 /nfs/dbraw/zinc/45/01/34/385450134.db2.gz OBOQIELAMFFKRS-MNOVXSKESA-N 1 1 240.303 -0.292 40 0 BBABMO O=C1NC(=O)C(=C2CC[NH2+]CC2)C(=O)N1 ZINC000095098267 385491001 /nfs/dbraw/zinc/49/10/01/385491001.db2.gz LZFKFNJCKBVGJP-UHFFFAOYSA-N 1 1 209.205 -0.127 40 0 BBABMO CNC(=O)C[C@H]1[NH2+][C@H]2CCCC[C@H]2NC1=O ZINC000095117672 173283462 /nfs/dbraw/zinc/28/34/62/173283462.db2.gz YEEZKNHYBGPODT-DJLDLDEBSA-N 1 1 225.292 -0.478 40 0 BBABMO CNC(=O)C[C@H]1[NH2+][C@H]2CCCC[C@@H]2NC1=O ZINC000095117674 173283420 /nfs/dbraw/zinc/28/34/20/173283420.db2.gz YEEZKNHYBGPODT-XHNCKOQMSA-N 1 1 225.292 -0.478 40 0 BBABMO CCNC(=O)C[C@H]1[NH2+][C@H]2CCCC[C@H]2NC1=O ZINC000095117676 170070233 /nfs/dbraw/zinc/07/02/33/170070233.db2.gz QZKJZGWNJATINX-IVZWLZJFSA-N 1 1 239.319 -0.088 40 0 BBABMO CCNC(=O)C[C@H]1[NH2+][C@H]2CCCC[C@@H]2NC1=O ZINC000095117678 170070404 /nfs/dbraw/zinc/07/04/04/170070404.db2.gz QZKJZGWNJATINX-LPEHRKFASA-N 1 1 239.319 -0.088 40 0 BBABMO C[N@H+]1CCO[C@@H](C(=O)N[C@@H]2CCCC[C@@H]2O)C1 ZINC000095441372 173100364 /nfs/dbraw/zinc/10/03/64/173100364.db2.gz YNODIVRMDQBYIU-OUAUKWLOSA-N 1 1 242.319 -0.263 40 0 BBABMO C[N@@H+]1CCO[C@@H](C(=O)N[C@@H]2CCCC[C@@H]2O)C1 ZINC000095441372 173100363 /nfs/dbraw/zinc/10/03/63/173100363.db2.gz YNODIVRMDQBYIU-OUAUKWLOSA-N 1 1 242.319 -0.263 40 0 BBABMO CN(C)CC(=O)N1CC[C@H]2CC[C@@H](C1)[NH2+]2 ZINC000096058548 385904192 /nfs/dbraw/zinc/90/41/92/385904192.db2.gz PIVKDHMMCHANBK-ZJUUUORDSA-N 1 1 211.309 -0.099 40 0 BBABMO CN(C)CC(=O)N1C[C@@H]2C[N@@H+](C)CCO[C@@H]2C1 ZINC000096107941 384433753 /nfs/dbraw/zinc/43/37/53/384433753.db2.gz IGXBHCMEOXGIEN-WDEREUQCSA-N 1 1 241.335 -0.663 40 0 BBABMO CN(C)CC(=O)N1C[C@@H]2C[N@H+](C)CCO[C@@H]2C1 ZINC000096107941 384433746 /nfs/dbraw/zinc/43/37/46/384433746.db2.gz IGXBHCMEOXGIEN-WDEREUQCSA-N 1 1 241.335 -0.663 40 0 BBABMO C[N@H+]1C[C@@H]2COC[C@]2(CNS(C)(=O)=O)C1 ZINC000096108344 173189545 /nfs/dbraw/zinc/18/95/45/173189545.db2.gz MSVKNFAJEGWJNZ-BDAKNGLRSA-N 1 1 234.321 -0.886 40 0 BBABMO CN1CCN(Cc2cnc3n2CC[NH2+]CC3)CC1 ZINC000096196928 173091111 /nfs/dbraw/zinc/09/11/11/173091111.db2.gz MOOFRZCCIVPUOS-UHFFFAOYSA-N 1 1 249.362 -0.224 40 0 BBABMO Cn1ccnc1C[N@@H+]1C[C@H]2CN(C)C(=O)[C@H]2C1 ZINC000096244940 173188065 /nfs/dbraw/zinc/18/80/65/173188065.db2.gz KRPKPGDAFRNDRU-ZJUUUORDSA-N 1 1 234.303 -0.060 40 0 BBABMO O=C1[C@H]2C[N@@H+](CCO)C[C@H]2CN1c1cccnc1 ZINC000096245381 384446117 /nfs/dbraw/zinc/44/61/17/384446117.db2.gz OIHXHPCFIPMUQE-JQWIXIFHSA-N 1 1 247.298 -0.032 40 0 BBABMO C[N@H+]1C[C@H]2C[C@H](C(=O)N3CCOCC3)[C@@H](C1)O2 ZINC000096253246 173199585 /nfs/dbraw/zinc/19/95/85/173199585.db2.gz UCIKSYGCLAVFQJ-OUAUKWLOSA-N 1 1 240.303 -0.436 40 0 BBABMO O=c1ccc2c([nH]1)CC[N@H+](CCO)CC2 ZINC000096260673 183001182 /nfs/dbraw/zinc/00/11/82/183001182.db2.gz OWFUBBGEMSECFB-UHFFFAOYSA-N 1 1 208.261 -0.232 40 0 BBABMO COCCNC(=O)c1[nH]nc2c1C[NH2+]C2 ZINC000096516094 174327246 /nfs/dbraw/zinc/32/72/46/174327246.db2.gz QOTLBIPWTNIAKF-UHFFFAOYSA-N 1 1 210.237 -0.611 40 0 BBABMO Cc1cncc(S(=O)(=O)N2CC[NH2+]CC2)c1 ZINC000096528864 385274229 /nfs/dbraw/zinc/27/42/29/385274229.db2.gz PCJUWRWQBCDMDR-UHFFFAOYSA-N 1 1 241.316 -0.016 40 0 BBABMO Nc1ccc(S(=O)(=O)N2CC[NH2+]CC2)cn1 ZINC000096528866 385277664 /nfs/dbraw/zinc/27/76/64/385277664.db2.gz CHJWMPOIZIUWDN-UHFFFAOYSA-N 1 1 242.304 -0.742 40 0 BBABMO CCOC(=O)C1C(=O)N2CCCC[C@@H]2[C@@H]1[NH3+] ZINC000101038613 368338708 /nfs/dbraw/zinc/33/87/08/368338708.db2.gz TTYRELSLCVFSGM-VGMNWLOBSA-N 1 1 226.276 -0.112 40 0 BBABMO COC(=O)C1=C[C@H]2C[N@@H+](C)CC[C@@H]2NC1=O ZINC000101304436 384669144 /nfs/dbraw/zinc/66/91/44/384669144.db2.gz JNKKUQKRQMBHEW-CBAPKCEASA-N 1 1 224.260 -0.464 40 0 BBABMO CNC(=O)C[C@H]1[NH2+][C@@H]2CCCC[C@@H]2NC1=O ZINC000102133126 173283376 /nfs/dbraw/zinc/28/33/76/173283376.db2.gz YEEZKNHYBGPODT-HRDYMLBCSA-N 1 1 225.292 -0.478 40 0 BBABMO CCNC(=O)C[C@H]1[NH2+][C@@H]2CCCC[C@@H]2NC1=O ZINC000102133134 170070391 /nfs/dbraw/zinc/07/03/91/170070391.db2.gz QZKJZGWNJATINX-KXUCPTDWSA-N 1 1 239.319 -0.088 40 0 BBABMO [NH3+]CCN1CCC(N2CCOCC2)CC1 ZINC000107215452 343785703 /nfs/dbraw/zinc/78/57/03/343785703.db2.gz YWWRAYRVWALOBC-UHFFFAOYSA-N 1 1 213.325 -0.258 40 0 BBABMO c1c(CN2CCOCC2)nc2n1CC[NH2+]C2 ZINC000107488079 183321803 /nfs/dbraw/zinc/32/18/03/183321803.db2.gz XCZGVUCCACZDIY-UHFFFAOYSA-N 1 1 222.292 -0.182 40 0 BBABMO O=C(NCc1cnc2n1CC[NH2+]C2)c1ccno1 ZINC000107499950 182270407 /nfs/dbraw/zinc/27/04/07/182270407.db2.gz CSCWQIURHPVUFN-UHFFFAOYSA-N 1 1 247.258 -0.096 40 0 BBABMO CCS(=O)(=O)Cc1[nH+]cc(N)n1C ZINC000110771122 388650198 /nfs/dbraw/zinc/65/01/98/388650198.db2.gz HLGCQZUOUQGGRY-UHFFFAOYSA-N 1 1 203.267 -0.063 40 0 BBABMO O=C(C1C[NH2+]C1)N1CCN(C2CCC2)CC1 ZINC000114185462 346949020 /nfs/dbraw/zinc/94/90/20/346949020.db2.gz QNVCHLXGFGAZHJ-UHFFFAOYSA-N 1 1 223.320 -0.098 40 0 BBABMO Cn1cncc1C[N@@H+](C)CC(C)(CO)CO ZINC000120593659 384364494 /nfs/dbraw/zinc/36/44/94/384364494.db2.gz XCQBPOCLKLUDGW-UHFFFAOYSA-N 1 1 227.308 -0.157 40 0 BBABMO Cn1cncc1C[N@H+](C)CC(C)(CO)CO ZINC000120593659 384364491 /nfs/dbraw/zinc/36/44/91/384364491.db2.gz XCQBPOCLKLUDGW-UHFFFAOYSA-N 1 1 227.308 -0.157 40 0 BBABMO Nc1cc(N2CCNC(=O)C2)[nH+]c(C2CC2)n1 ZINC000126872430 343786975 /nfs/dbraw/zinc/78/69/75/343786975.db2.gz OWWFWJNUOJZJBK-UHFFFAOYSA-N 1 1 233.275 -0.128 40 0 BBABMO CNc1cc(N2CC[NH+](CCO)CC2)ncn1 ZINC000129237431 343787881 /nfs/dbraw/zinc/78/78/81/343787881.db2.gz RVTGYBKUVRDIQO-UHFFFAOYSA-N 1 1 237.307 -0.367 40 0 BBABMO O=c1cc2[nH]c(c1)CNCC[NH2+]CCNC2 ZINC000149044324 368350493 /nfs/dbraw/zinc/35/04/93/368350493.db2.gz HXOLIZMRIDAGHO-UHFFFAOYSA-N 1 1 222.292 -0.430 40 0 BBABMO C[NH+]1CCC(N2CCN(CCO)CC2)CC1 ZINC000149993912 358430116 /nfs/dbraw/zinc/43/01/16/358430116.db2.gz OONOSFHFLIHSTA-UHFFFAOYSA-N 1 1 227.352 -0.310 40 0 BBABMO Nc1ccc(N2CC[NH+](CCO)CC2)nn1 ZINC000159895757 346434611 /nfs/dbraw/zinc/43/46/11/346434611.db2.gz YRIRNOVCALUTFH-UHFFFAOYSA-N 1 1 223.280 -0.827 40 0 BBABMO CC(C)(CN)[NH2+]CC(=O)N1CCC[C@H]1C#N ZINC000166124691 355300534 /nfs/dbraw/zinc/30/05/34/355300534.db2.gz INESFTOSFRZYTN-VIFPVBQESA-N 1 1 224.308 -0.172 40 0 BBABMO [NH3+]Cc1noc(C2CN(C(=O)C3CC3)C2)n1 ZINC000169676243 387853516 /nfs/dbraw/zinc/85/35/16/387853516.db2.gz YJBARVSWMPFSTR-UHFFFAOYSA-N 1 1 222.248 -0.136 40 0 BBABMO COC(=O)[C@@H]([NH3+])[C@H](C)Sc1nncn1C ZINC000169726760 385418526 /nfs/dbraw/zinc/41/85/26/385418526.db2.gz UMUQMYMMQWZNOL-WDSKDSINSA-N 1 1 230.293 -0.204 40 0 BBABMO COC(=O)[C@@H]([NH3+])[C@@H](C)Sc1nncn1C ZINC000169726761 385418934 /nfs/dbraw/zinc/41/89/34/385418934.db2.gz UMUQMYMMQWZNOL-RITPCOANSA-N 1 1 230.293 -0.204 40 0 BBABMO COC(=O)[C@H]([NH3+])[C@H](C)Sc1nncn1C ZINC000169726762 385418131 /nfs/dbraw/zinc/41/81/31/385418131.db2.gz UMUQMYMMQWZNOL-NTSWFWBYSA-N 1 1 230.293 -0.204 40 0 BBABMO COC(=O)[C@H]([NH3+])[C@@H](C)Sc1nncn1C ZINC000169726763 385419259 /nfs/dbraw/zinc/41/92/59/385419259.db2.gz UMUQMYMMQWZNOL-PHDIDXHHSA-N 1 1 230.293 -0.204 40 0 BBABMO COC(=O)[C@@H]([NH3+])[C@H](C)Sc1nnnn1C ZINC000169726764 385418250 /nfs/dbraw/zinc/41/82/50/385418250.db2.gz TUAJYIWYXGOCOX-WHFBIAKZSA-N 1 1 231.281 -0.809 40 0 BBABMO COC(=O)[C@@H]([NH3+])[C@@H](C)Sc1nnnn1C ZINC000169726765 385418827 /nfs/dbraw/zinc/41/88/27/385418827.db2.gz TUAJYIWYXGOCOX-UHNVWZDZSA-N 1 1 231.281 -0.809 40 0 BBABMO COC(=O)[C@H]([NH3+])[C@H](C)Sc1nnnn1C ZINC000169726766 385418844 /nfs/dbraw/zinc/41/88/44/385418844.db2.gz TUAJYIWYXGOCOX-CRCLSJGQSA-N 1 1 231.281 -0.809 40 0 BBABMO COC(=O)[C@H]([NH3+])[C@@H](C)Sc1nnnn1C ZINC000169726767 385418100 /nfs/dbraw/zinc/41/81/00/385418100.db2.gz TUAJYIWYXGOCOX-RFZPGFLSSA-N 1 1 231.281 -0.809 40 0 BBABMO CN1CCN(C(=O)CN2CC[NH+](C)CC2)CC1 ZINC000193412966 387142760 /nfs/dbraw/zinc/14/27/60/387142760.db2.gz BYCGDAAKKJQUCV-UHFFFAOYSA-N 1 1 240.351 -0.992 40 0 BBABMO Nc1nc2c(c(N3CC[NH2+]CC3)n1)CCC2 ZINC000196395310 132302368 /nfs/dbraw/zinc/30/23/68/132302368.db2.gz FSVSVDXMTPKGKX-UHFFFAOYSA-N 1 1 219.292 -0.043 40 0 BBABMO C[N@H+]1CCN(Cc2cccnc2)C[C@H](C(N)=O)C1 ZINC000205682637 368356495 /nfs/dbraw/zinc/35/64/95/368356495.db2.gz CDHNVAJLVJEMAU-GFCCVEGCSA-N 1 1 248.330 -0.070 40 0 BBABMO Cc1cn[nH]c1[C@@H]1CCN(C(=O)C[NH3+])C1 ZINC000205691169 348576157 /nfs/dbraw/zinc/57/61/57/348576157.db2.gz AAHBNBLNTBWPCR-MRVPVSSYSA-N 1 1 208.265 -0.007 40 0 BBABMO Cc1cn[nH]c1[C@H]1CCN(C(=O)C[NH3+])C1 ZINC000205691188 368358255 /nfs/dbraw/zinc/35/82/55/368358255.db2.gz AAHBNBLNTBWPCR-QMMMGPOBSA-N 1 1 208.265 -0.007 40 0 BBABMO N[C@H]1CS(=O)(=O)C[C@H]1[NH2+]Cc1ccccc1 ZINC000210015858 385058296 /nfs/dbraw/zinc/05/82/96/385058296.db2.gz FMKMFJYYYASUJV-WDEREUQCSA-N 1 1 240.328 -0.100 40 0 BBABMO N[C@@H]1CS(=O)(=O)C[C@H]1[NH2+]Cc1ccccc1 ZINC000210015887 385057135 /nfs/dbraw/zinc/05/71/35/385057135.db2.gz FMKMFJYYYASUJV-GHMZBOCLSA-N 1 1 240.328 -0.100 40 0 BBABMO N[C@@H]1CS(=O)(=O)C[C@@H]1[NH2+]Cc1ccccc1 ZINC000210015912 385058063 /nfs/dbraw/zinc/05/80/63/385058063.db2.gz FMKMFJYYYASUJV-MNOVXSKESA-N 1 1 240.328 -0.100 40 0 BBABMO O=CN(C1=[NH+]CCC1)[C@@H]1CCS(=O)(=O)C1 ZINC000217391828 388371685 /nfs/dbraw/zinc/37/16/85/388371685.db2.gz GDLFARMHCAUSSS-MRVPVSSYSA-N 1 1 230.289 -0.176 40 0 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biogenic,in-vitro BBABMO CC(=O)N1C[C@@H]2C[N@H+](C)CCN2[C@](C)(CO)C1 ZINC000514288336 384404500 /nfs/dbraw/zinc/40/45/00/384404500.db2.gz MUNZYWANCXVSDY-RYUDHWBXSA-N 1 1 241.335 -0.785 40 0 biogenic,in-vitro BBABMO CCCC[N@@H+](C)C[C@@H]1OC[C@H](NC(C)=O)[C@H]1O ZINC000514288667 384403698 /nfs/dbraw/zinc/40/36/98/384403698.db2.gz KDKHOBOXMOKJEU-SDDRHHMPSA-N 1 1 244.335 -0.017 40 0 biogenic,in-vitro BBABMO C[N@@H+]1C[C@H]2CN(c3ccc(N)nn3)C[C@H]2C1 ZINC000575621879 411895308 /nfs/dbraw/zinc/89/53/08/411895308.db2.gz DGBVWINVJYBBKM-DTORHVGOSA-N 1 1 219.292 0.057 40 0 BBABMO COCC[NH+]1CCN(c2ccc(N)nn2)CC1 ZINC000575622317 411864161 /nfs/dbraw/zinc/86/41/61/411864161.db2.gz QQSMKJJRWXOIIH-UHFFFAOYSA-N 1 1 237.307 -0.173 40 0 BBABMO N[C@@H]1c2nc3ccccc3cc2[C@H]([NH3+])[C@@H](O)[C@H]1O ZINC000575624157 491098149 /nfs/dbraw/zinc/09/81/49/491098149.db2.gz ONHAATWQBQLHNR-YGNMPJRFSA-N 1 1 245.282 -0.030 40 0 BBABMO C[N@H+]1C[C@@H](CO)CC12CN(c1ncccn1)C2 ZINC000585093844 344130186 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344396954 /nfs/dbraw/zinc/39/69/54/344396954.db2.gz HNJUHWBAJQSUKT-LLVKDONJSA-N 1 1 243.307 -0.911 40 0 BBABMO CNC(=O)C[N@H+]1CCC[C@@]1(COC)CC(N)=O ZINC000585275628 344397378 /nfs/dbraw/zinc/39/73/78/344397378.db2.gz HNJUHWBAJQSUKT-NSHDSACASA-N 1 1 243.307 -0.911 40 0 BBABMO CO[C@H]1C[N@@H+](Cc2ncc[nH]2)C[C@H]1CC(N)=O ZINC000585275710 344397045 /nfs/dbraw/zinc/39/70/45/344397045.db2.gz IJELZGPETXZVCE-BDAKNGLRSA-N 1 1 238.291 -0.268 40 0 BBABMO CO[C@H]1C[N@H+](Cc2ncc[nH]2)C[C@H]1CC(N)=O ZINC000585275710 344397043 /nfs/dbraw/zinc/39/70/43/344397043.db2.gz IJELZGPETXZVCE-BDAKNGLRSA-N 1 1 238.291 -0.268 40 0 BBABMO C[C@H]1[C@H](O)[C@H](O)[C@@H](CO)[N@H+]1Cc1ccccc1 ZINC000585293472 344405630 /nfs/dbraw/zinc/40/56/30/344405630.db2.gz XUPHZDINVZBXPF-ZBAXXZLZSA-N 1 1 237.299 -0.027 40 0 BBABMO C[C@H]1[C@H](O)[C@H](O)[C@@H](CO)[N@H+]1CC1CC1 ZINC000585294448 344407569 /nfs/dbraw/zinc/40/75/69/344407569.db2.gz FRFHROMVNKKBKU-QRYDPKPESA-N 1 1 201.266 -0.817 40 0 BBABMO Cc1n[nH]cc1C[N@@H+]1[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]1C ZINC000585294898 344415630 /nfs/dbraw/zinc/41/56/30/344415630.db2.gz LJRQFWZKHOEHIP-CDEVMZEPSA-N 1 1 241.291 -0.995 40 0 BBABMO C[C@H]1[C@H](O)[C@H](O)[C@@H](CO)[N@H+]1Cc1cccnc1 ZINC000585295387 344417634 /nfs/dbraw/zinc/41/76/34/344417634.db2.gz XOOREHPPDMKPGS-ZDDJMSTPSA-N 1 1 238.287 -0.632 40 0 BBABMO CC(=O)N1C[C@@H]2COCCN2C2(C[NH+](C)C2)C1 ZINC000604381957 350121145 /nfs/dbraw/zinc/12/11/45/350121145.db2.gz WQKMKIOEBYZBBS-LLVKDONJSA-N 1 1 239.319 -0.767 40 0 biogenic,in-vitro BBABMO