smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCOc1cccc(C[N@H+]2CCc3nnc([C@H]4CCCO4)n3CC2)c1O ZINC000019744047 539668375 /nfs/dbraw/zinc/66/83/75/539668375.db2.gz RHMAMWQTYBWLEW-MRXNPFEDSA-N 1 0 358.442 2.292 50 10 FECARO CN(C)c1ccc([C@H](CNS(=O)(=O)c2cccc(F)c2)[NH+](C)C)cc1 ZINC000005098866 204191614 /nfs/dbraw/zinc/19/16/14/204191614.db2.gz MSBPIIYKYQWCOZ-SFHVURJKSA-N 1 0 365.474 2.473 50 10 FECARO CN(C)c1ccc([C@H](CNC(=O)C(=O)Nc2ccc(F)cc2)[NH+](C)C)cc1 ZINC000004330373 206177008 /nfs/dbraw/zinc/17/70/08/206177008.db2.gz ZCYRUONQNJEQJS-SFHVURJKSA-N 1 0 372.444 2.249 50 10 FECARO Cc1ccc(O)c(C[NH+]2CCN(c3cc(-n4cccn4)nc(C)n3)CC2)c1 ZINC000065420570 136136450 /nfs/dbraw/zinc/13/64/50/136136450.db2.gz XOLDPSZNTLJNFI-UHFFFAOYSA-N 1 0 364.453 2.307 50 10 FECARO [NH3+][C@H]1CC[C@H](C(=O)NCc2ccc(N3CCOCC3)cc2C(F)(F)F)C1 ZINC000237895770 527415141 /nfs/dbraw/zinc/41/51/41/527415141.db2.gz LTWJXKVPBBLCFR-JSGCOSHPSA-N 1 0 371.403 2.286 50 10 FECARO CN(C)c1ccc([C@H](CNC(=O)C2CCCC2)N2CC[NH+](C)CC2)cc1 ZINC000022589144 539696542 /nfs/dbraw/zinc/69/65/42/539696542.db2.gz UCTLCEVCLBKXPT-FQEVSTJZSA-N 1 0 358.530 2.348 50 10 FECARO COc1ccc(N2CC[NH+]([C@@H]3CCCN(C(=O)c4ccc[nH]4)C3)CC2)cc1 ZINC000072135520 136142442 /nfs/dbraw/zinc/14/24/42/136142442.db2.gz VGHBETNUZNHFQQ-GOSISDBHSA-N 1 0 368.481 2.450 50 10 FECARO O=C(CN1C[C@@H](O)C[C@@H]1CO)Nc1ccc(N=Nc2ccccc2)cc1 ZINC000254557143 549701312 /nfs/dbraw/zinc/70/13/12/549701312.db2.gz IOFNPUNBWZVMQP-MSOLQXFVSA-N 1 0 354.410 2.468 50 10 FECARO COc1cccc(C[N@@H+]2CCN(Cc3ccccc3)[C@@H](CCO)C2)c1O ZINC000023129574 539706413 /nfs/dbraw/zinc/70/64/13/539706413.db2.gz CHSDBYAQIWAFGN-IBGZPJMESA-N 1 0 356.466 2.470 50 10 FECARO COc1ccc([C@@]2(O)CN(c3ccccc3)C3=[N+]2CCS3)cc1OC ZINC000015953197 204626648 /nfs/dbraw/zinc/62/66/48/204626648.db2.gz UQTFIOVCRPYJKP-IBGZPJMESA-N 1 0 357.455 2.484 50 10 FECARO COC[C@@H]1[C@@H]([NH2+]C2CCN(c3ccc4c(c3)OCO4)CC2)[C@@H]2CCO[C@H]12 ZINC000223045110 132278494 /nfs/dbraw/zinc/27/84/94/132278494.db2.gz LRLJWKZOBBPJLB-JSJNYSNDSA-N 1 0 360.454 2.024 50 10 FECARO Cc1ccc(O)c(C[NH2+][C@@H]2CCN(c3ccc(C(=O)NC4CC4)cn3)C2)c1 ZINC000049421009 205171859 /nfs/dbraw/zinc/17/18/59/205171859.db2.gz BWUZAKKDRVGXPV-GOSISDBHSA-N 1 0 366.465 2.356 50 10 FECARO COc1cccc([C@H]2[NH2+][C@@H](CO)[C@H]3CN(Cc4ccccc4)C[C@H]32)c1O ZINC000065436092 205350348 /nfs/dbraw/zinc/35/03/48/205350348.db2.gz HRQVLOKKBVHXGJ-HLNWXESRSA-N 1 0 354.450 2.154 50 10 FECARO [NH3+][C@@H]1CCC[C@H]1C(=O)NCc1ccc(N2CCOCC2)cc1C(F)(F)F ZINC000237953906 132248772 /nfs/dbraw/zinc/24/87/72/132248772.db2.gz PMIZHDVDHUMKTK-GDBMZVCRSA-N 1 0 371.403 2.286 50 10 FECARO COc1ccc(OC[C@H](O)C[NH+]2CCN(c3ccc(OC)cc3)CC2)cc1 ZINC000085842853 524973578 /nfs/dbraw/zinc/97/35/78/524973578.db2.gz WEWPOVMBXFAXAC-GOSISDBHSA-N 1 0 372.465 2.266 50 10 FECARO Cc1noc2ncc(C(=O)NCc3ccc(N4CC[NH2+]CC4)c(F)c3)cc12 ZINC000237715838 132248347 /nfs/dbraw/zinc/24/83/47/132248347.db2.gz MWDGTSCNLKGUAI-UHFFFAOYSA-N 1 0 369.400 2.010 50 10 FECARO [NH3+][C@H](C(=O)NCc1ccc(N2CCC(O)CC2)c(F)c1)c1ccccc1 ZINC000238025122 548872503 /nfs/dbraw/zinc/87/25/03/548872503.db2.gz GNYYUXOOEDCPGP-IBGZPJMESA-N 1 0 357.429 2.103 50 10 FECARO O=C(CN1C[C@H](O)C[C@@H]1CO)Nc1ccc(N=Nc2ccccc2)cc1 ZINC000254557144 549701433 /nfs/dbraw/zinc/70/14/33/549701433.db2.gz IOFNPUNBWZVMQP-QZTJIDSGSA-N 1 0 354.410 2.468 50 10 FECARO CN(C)c1ccc([C@@H](CNS(=O)(=O)c2ccc(F)cc2)[NH+](C)C)cc1 ZINC000005098867 204192045 /nfs/dbraw/zinc/19/20/45/204192045.db2.gz ZFELMEUJTRQIRS-GOSISDBHSA-N 1 0 365.474 2.473 50 10 FECARO O=C(NC1CC1)c1ccc(N2CC[C@@H]([NH2+]Cc3cc(F)ccc3O)C2)nc1 ZINC000065257007 205331257 /nfs/dbraw/zinc/33/12/57/205331257.db2.gz ICKKNJBFFFNTOF-QGZVFWFLSA-N 1 0 370.428 2.187 50 10 FECARO Cc1cccc(NC(=O)C(=O)NC[C@H](c2ccc(N(C)C)cc2)[NH+](C)C)c1 ZINC000004330360 206176727 /nfs/dbraw/zinc/17/67/27/206176727.db2.gz PVGCLEACRVVWFR-LJQANCHMSA-N 1 0 368.481 2.419 50 10 FECARO CN1CCc2cc([C@@H](CNC(=O)C(=O)Nc3ccccc3)[NH+](C)C)ccc21 ZINC000008963949 206218577 /nfs/dbraw/zinc/21/85/77/206218577.db2.gz BWOIPYGMKURIEO-LJQANCHMSA-N 1 0 366.465 2.037 50 10 FECARO NC(=O)[C@H](C[NH2+]Cc1ccc(N2CCOCC2)cc1)Cc1ccc(F)cc1 ZINC000095452876 132211025 /nfs/dbraw/zinc/21/10/25/132211025.db2.gz FQIUILXCQBGHLP-SFHVURJKSA-N 1 0 371.456 2.096 50 10 FECARO CC(C)CNC(=O)c1coc(CN2CC[NH+](Cc3ccccc3O)CC2)n1 ZINC000034677926 539976979 /nfs/dbraw/zinc/97/69/79/539976979.db2.gz YWMCCXAQTVFMGI-UHFFFAOYSA-N 1 0 372.469 2.084 50 10 FECARO CC[N@H+](CC(=O)Nc1ccc(C(N)=O)cc1)Cc1ccc(N(C)C)cc1 ZINC000007362276 204295000 /nfs/dbraw/zinc/29/50/00/204295000.db2.gz BVSSVHFBELURML-UHFFFAOYSA-N 1 0 354.454 2.312 50 10 FECARO CN(C)c1cc(NCCC[NH+](C)C)c2c(c1N)C(=O)c1ccccc1C2=O ZINC000006664074 204260098 /nfs/dbraw/zinc/26/00/98/204260098.db2.gz XSBFUTLHHLNOQN-UHFFFAOYSA-N 1 0 366.465 2.474 50 10 FECARO COc1ccc(N2CC[NH+](C[C@@H](O)COCc3ccccc3)CC2)cc1 ZINC000004819455 536698292 /nfs/dbraw/zinc/69/82/92/536698292.db2.gz VENMRPDCDJMAPA-HXUWFJFHSA-N 1 0 356.466 2.395 50 10 FECARO C[NH+](C)CCOC(=O)CCN1C(=O)/C(=C/c2ccccc2)SC1=S ZINC000001750282 539342476 /nfs/dbraw/zinc/34/24/76/539342476.db2.gz KMBMOCFNVLMFES-OWBHPGMISA-N 1 0 364.492 2.383 50 10 FECARO CN(C)c1ccc([C@@H](CNS(=O)(=O)c2cccc(F)c2)[NH+](C)C)cc1 ZINC000005098865 207080617 /nfs/dbraw/zinc/08/06/17/207080617.db2.gz MSBPIIYKYQWCOZ-GOSISDBHSA-N 1 0 365.474 2.473 50 10 FECARO COc1ccc(N2CC[NH+](C[C@@H](O)COc3ccc(F)cc3)CC2)cc1 ZINC000096247517 536698381 /nfs/dbraw/zinc/69/83/81/536698381.db2.gz FROCJPCVVLSGOK-GOSISDBHSA-N 1 0 360.429 2.396 50 10 FECARO CN1CCc2cc([C@H](CNC(=O)C(=O)Nc3ccccc3)[NH+](C)C)ccc21 ZINC000008963950 539495453 /nfs/dbraw/zinc/49/54/53/539495453.db2.gz BWOIPYGMKURIEO-IBGZPJMESA-N 1 0 366.465 2.037 50 10 FECARO CN1CCc2cc([C@H](CNC(=O)NC(C)(C)C)N3CCOCC3)ccc21 ZINC000035597229 207226021 /nfs/dbraw/zinc/22/60/21/207226021.db2.gz SJSSBSIFZXHUCC-SFHVURJKSA-N 1 0 360.502 2.150 50 10 FECARO C[C@@H]1c2ccccc2O[C@@H]1C(=O)NCc1ccc(N2CC[NH2+]CC2)c(F)c1 ZINC000237731383 132248631 /nfs/dbraw/zinc/24/86/31/132248631.db2.gz OKNYUYMITXAECS-VLIAUNLRSA-N 1 0 369.440 2.416 50 10 FECARO Cc1cc(C)c(O)c(C[N@@H+]2C[C@H]3[C@H](C(=O)N(C)Cc4cnccn4)[C@H]3C2)c1 ZINC000102812991 209241948 /nfs/dbraw/zinc/24/19/48/209241948.db2.gz UQUOQDHZYYDLNG-BWTSREIZSA-N 1 0 366.465 2.135 50 10 FECARO COc1ccc(OC[C@@H](O)C[NH+]2CCN(c3ccc(OC)cc3)CC2)cc1 ZINC000085842852 524968384 /nfs/dbraw/zinc/96/83/84/524968384.db2.gz WEWPOVMBXFAXAC-SFHVURJKSA-N 1 0 372.465 2.266 50 10 FECARO CN(C)c1ccc([C@@H](CNC(=O)C(=O)Nc2ccccc2)[NH+](C)C)cc1 ZINC000004330382 539382609 /nfs/dbraw/zinc/38/26/09/539382609.db2.gz AVYUQRBPJCFBHT-GOSISDBHSA-N 1 0 354.454 2.110 50 10 FECARO C[NH+]1CCN(c2ccc(CNS(=O)(=O)Cc3ccccc3)cc2)CC1 ZINC000004362638 539383930 /nfs/dbraw/zinc/38/39/30/539383930.db2.gz IWHWEPQDOVUNNC-UHFFFAOYSA-N 1 0 359.495 2.058 50 10 FECARO COc1cc(OC)cc(C(=O)NCc2ccc(N3CC[NH+](C)CC3)cc2)c1 ZINC000049740632 540393261 /nfs/dbraw/zinc/39/32/61/540393261.db2.gz KTWJLPDNOXJWIK-UHFFFAOYSA-N 1 0 369.465 2.386 50 10 FECARO Cc1ccc(NC(=O)C(=O)NC[C@@H](c2ccc(N(C)C)cc2)[NH+](C)C)cc1 ZINC000004330346 539382311 /nfs/dbraw/zinc/38/23/11/539382311.db2.gz PNIFZOJCVFYBSP-IBGZPJMESA-N 1 0 368.481 2.419 50 10 FECARO C[NH+](C)CCCNC(=O)CN1C(=O)/C(=C/c2cccs2)SC1=S ZINC000013681971 220084609 /nfs/dbraw/zinc/08/46/09/220084609.db2.gz LKWGZGJKILMCTJ-XFXZXTDPSA-N 1 0 369.537 2.017 50 10 FECARO C[NH+](C)CCOC(=O)CN1C(=O)/C(=C\c2cccs2)SC1=S ZINC000005376070 207097286 /nfs/dbraw/zinc/09/72/86/207097286.db2.gz MCBJBGXPTSJMHM-DHZHZOJOSA-N 1 0 356.494 2.054 50 10 FECARO COc1ccc(N2CC[NH+](CCNc3ncnc4onc(C)c43)CC2)cc1 ZINC000020575160 524427593 /nfs/dbraw/zinc/42/75/93/524427593.db2.gz RKPVTFBYIPTABR-UHFFFAOYSA-N 1 0 368.441 2.169 50 10 FECARO Cc1cccc(NC(=O)C(=O)NC[C@@H](c2ccc(N(C)C)cc2)[NH+](C)C)c1 ZINC000004330357 539382337 /nfs/dbraw/zinc/38/23/37/539382337.db2.gz PVGCLEACRVVWFR-IBGZPJMESA-N 1 0 368.481 2.419 50 10 FECARO Cc1ccc(OCC(=O)NCc2ccc(N3CC[NH+](C)CC3)cc2)cc1 ZINC000049740660 540393059 /nfs/dbraw/zinc/39/30/59/540393059.db2.gz FGNTVAMBKITEEU-UHFFFAOYSA-N 1 0 353.466 2.442 50 10 FECARO O=C(NC1CC1)c1ccc(N2CC[C@H]([NH2+]Cc3ccccc3O)C2)nc1 ZINC000065256990 541230602 /nfs/dbraw/zinc/23/06/02/541230602.db2.gz OFYZMNBRUFOWMP-KRWDZBQOSA-N 1 0 352.438 2.048 50 10 FECARO COc1ccc(N2CC[NH+](C[C@H](O)COCc3ccccc3)CC2)cc1 ZINC000004819454 132375027 /nfs/dbraw/zinc/37/50/27/132375027.db2.gz VENMRPDCDJMAPA-FQEVSTJZSA-N 1 0 356.466 2.395 50 10 FECARO c1ncn(Cc2ccccc2C[NH2+]Cc2ccc(N3CCOCC3)cc2)n1 ZINC000048711264 136123784 /nfs/dbraw/zinc/12/37/84/136123784.db2.gz XIWOEIDYKNCXFM-UHFFFAOYSA-N 1 0 363.465 2.453 50 10 FECARO [NH3+][C@H]1CCC[C@@H]1C(=O)NCc1ccc(N2CCOCC2)cc1C(F)(F)F ZINC000237857189 527404137 /nfs/dbraw/zinc/40/41/37/527404137.db2.gz PMIZHDVDHUMKTK-HOCLYGCPSA-N 1 0 371.403 2.286 50 10 FECARO COc1ccc(N2CCN([C@@H]3CCC[N@H+](CC(C)(C)CO)C3)CC2)cc1 ZINC000020541256 539676078 /nfs/dbraw/zinc/67/60/78/539676078.db2.gz CMELNRRWBCRIOC-LJQANCHMSA-N 1 0 361.530 2.300 50 10 FECARO Cc1cccc(OCC(=O)NCc2ccc(N3CC[NH+](C)CC3)cc2)c1 ZINC000065365746 541235212 /nfs/dbraw/zinc/23/52/12/541235212.db2.gz QZDTZISQFWZMMN-UHFFFAOYSA-N 1 0 353.466 2.442 50 10 FECARO COc1ccc(OCC(=O)NCc2ccc(N3CC[NH+](C)CC3)cc2)cc1 ZINC000067601974 541487421 /nfs/dbraw/zinc/48/74/21/541487421.db2.gz UMOYKSHSHLPHHH-UHFFFAOYSA-N 1 0 369.465 2.142 50 10 FECARO COc1ccc(N2CC[NH+]([C@H]3CCCN(C(=O)c4ccc[nH]4)C3)CC2)cc1 ZINC000072135521 136142563 /nfs/dbraw/zinc/14/25/63/136142563.db2.gz VGHBETNUZNHFQQ-SFHVURJKSA-N 1 0 368.481 2.450 50 10 FECARO C[NH+](C)CCOC(=O)CCN1C(=O)/C(=C\c2ccccc2)SC1=S ZINC000006001132 539421052 /nfs/dbraw/zinc/42/10/52/539421052.db2.gz KMBMOCFNVLMFES-WYMLVPIESA-N 1 0 364.492 2.383 50 10 FECARO COc1ccc(O)c(C[N@@H+]2CCN(Cc3ccccc3)[C@@H](CCO)C2)c1 ZINC000019841008 524743603 /nfs/dbraw/zinc/74/36/03/524743603.db2.gz FAFZEXVXAFALSD-IBGZPJMESA-N 1 0 356.466 2.470 50 10 FECARO Cc1cc(C(=O)N2CC[C@H](C[NH3+])C2)c(C)n1-c1ccc2c(c1)OCCO2 ZINC000299738721 211808963 /nfs/dbraw/zinc/80/89/63/211808963.db2.gz FMZIZKDWCUQIQO-OAHLLOKOSA-N 1 0 355.438 2.286 50 10 FECARO [NH3+][C@H]1CC[C@@H](C(=O)NCc2ccc(N3CCOCC3)cc2C(F)(F)F)C1 ZINC000237870593 527413004 /nfs/dbraw/zinc/41/30/04/527413004.db2.gz LTWJXKVPBBLCFR-OCCSQVGLSA-N 1 0 371.403 2.286 50 10 FECARO CCN(CC)C(=O)c1cn(C2CC[NH+](Cc3ccccc3O)CC2)nn1 ZINC000015068476 211117350 /nfs/dbraw/zinc/11/73/50/211117350.db2.gz WFBPDRRYVXGJJI-UHFFFAOYSA-N 1 0 357.458 2.303 50 10 FECARO COc1ccc(N2CC[NH+](C[C@H](O)COc3ccccc3OC)CC2)cc1 ZINC000020819120 524426043 /nfs/dbraw/zinc/42/60/43/524426043.db2.gz YCSQACHRPANRIW-SFHVURJKSA-N 1 0 372.465 2.266 50 10 FECARO COc1ccc(N2CCN(CCC[NH2+]Cc3c(C)nn(C)c3C)CC2)cc1 ZINC000012799450 539575016 /nfs/dbraw/zinc/57/50/16/539575016.db2.gz GXLSOVFCWMHVGW-UHFFFAOYSA-N 1 0 371.529 2.347 50 10 FECARO COc1ccccc1/C=C1\SC(=S)N(CN2CC[NH+](C)CC2)C1=O ZINC000334160701 210162836 /nfs/dbraw/zinc/16/28/36/210162836.db2.gz KMHWWHVJVSRVBX-PTNGSMBKSA-N 1 0 363.508 2.101 50 10 FECARO COc1cccc(OCC(=O)NCc2ccc(N3CC[NH+](C)CC3)cc2)c1 ZINC000065363977 221203662 /nfs/dbraw/zinc/20/36/62/221203662.db2.gz FZZQMPFRTQMWEP-UHFFFAOYSA-N 1 0 369.465 2.142 50 10 FECARO Cc1ccc(NC(=O)C(=O)NC[C@H](c2ccc(N(C)C)cc2)[NH+](C)C)cc1 ZINC000004330349 539382815 /nfs/dbraw/zinc/38/28/15/539382815.db2.gz PNIFZOJCVFYBSP-LJQANCHMSA-N 1 0 368.481 2.419 50 10 FECARO CN1CCc2cc([C@@H](CNC(=O)NC(C)(C)C)N3CC[NH+](C)CC3)ccc21 ZINC000035597250 539983415 /nfs/dbraw/zinc/98/34/15/539983415.db2.gz LWTCTNQGYQHNNH-LJQANCHMSA-N 1 0 373.545 2.065 50 10 FECARO COc1cccc(CN2CC[N@H+](Cc3ccccc3O)C[C@@H]2CCO)c1 ZINC000023359096 211385348 /nfs/dbraw/zinc/38/53/48/211385348.db2.gz WDASYFOFKPXAHM-IBGZPJMESA-N 1 0 356.466 2.470 50 10 FECARO CC[NH+](CC)CCNC=C1C(=O)[N-]C(=O)N(c2c(C)cc(C)cc2C)C1=O ZINC000100759774 132233207 /nfs/dbraw/zinc/23/32/07/132233207.db2.gz IOROWXIUKQTYSG-FOWTUZBSSA-N 1 0 372.469 2.010 50 10 FECARO Oc1ccc(Br)cc1C[NH2+]C1CCN([C@@H]2CCOC2)CC1 ZINC000848911724 681641687 /nfs/dbraw/zinc/64/16/87/681641687.db2.gz XQTUGJFQXGPVFH-OAHLLOKOSA-N 1 0 355.276 2.498 50 10 FECARO COc1ccc(OC)c(-c2ccc(O)c(C[NH+]3CCN(C=O)CC3)c2)c1 ZINC000020598663 211289020 /nfs/dbraw/zinc/28/90/20/211289020.db2.gz GDSAVMMBFIRXDT-UHFFFAOYSA-N 1 0 356.422 2.350 50 10 FECARO CN(C)c1ccc([C@H](CNC(=O)NC(C)(C)C)N2CC[NH+](C)CC2)cc1 ZINC000022417522 220385463 /nfs/dbraw/zinc/38/54/63/220385463.db2.gz ICOKOONJAFZDFZ-SFHVURJKSA-N 1 0 361.534 2.139 50 10 FECARO CN(C)c1ccc([C@H](CNC(=O)C(=O)Nc2ccccc2F)[NH+](C)C)cc1 ZINC000005340478 539408156 /nfs/dbraw/zinc/40/81/56/539408156.db2.gz GJFDPROQEQPGAC-SFHVURJKSA-N 1 0 372.444 2.249 50 10 FECARO COc1ccc(N2CC[NH+](C[C@H](O)COc3ccc(F)cc3)CC2)cc1 ZINC000096247516 132224345 /nfs/dbraw/zinc/22/43/45/132224345.db2.gz FROCJPCVVLSGOK-SFHVURJKSA-N 1 0 360.429 2.396 50 10 FECARO Oc1ccc(Br)cc1C[NH+]1CCC(N2CCOCC2)CC1 ZINC000019889176 220303242 /nfs/dbraw/zinc/30/32/42/220303242.db2.gz YXAKQORSLVNWPA-UHFFFAOYSA-N 1 0 355.276 2.451 50 10 FECARO Cc1cc(C(=O)NCC[N@@H+]2CCC[C@@H](C(N)=O)C2)c(C)n1-c1ccccc1 ZINC000215547342 548673606 /nfs/dbraw/zinc/67/36/06/548673606.db2.gz SIJIIKQTYKQIHP-QGZVFWFLSA-N 1 0 368.481 2.021 50 10 FECARO CN(C)c1ccc([C@@H](CNC(=O)c2ccco2)N2CC[NH+](C)CC2)cc1 ZINC000022589323 220390947 /nfs/dbraw/zinc/39/09/47/220390947.db2.gz BIKMJDHVVIHRGA-GOSISDBHSA-N 1 0 356.470 2.064 50 10 FECARO O=C1/C(=C\c2cccc(F)c2)SC(=S)N1CCN1CCOCC1 ZINC000096930792 222142481 /nfs/dbraw/zinc/14/24/81/222142481.db2.gz SHIVQYIOADXXPK-SDNWHVSQSA-N 1 0 352.456 2.359 50 10 FECARO COc1ccc(N2CC[NH+]([C@H]3CCCN(Cc4nccn4C)C3)CC2)cc1 ZINC000020536488 524433605 /nfs/dbraw/zinc/43/36/05/524433605.db2.gz DUKIOCBNLWNRPA-IBGZPJMESA-N 1 0 369.513 2.215 50 10 FECARO [NH3+][C@H]1CCC[C@H]1C(=O)NCc1ccc(N2CCOCC2)cc1C(F)(F)F ZINC000237890719 527407172 /nfs/dbraw/zinc/40/71/72/527407172.db2.gz PMIZHDVDHUMKTK-ZBFHGGJFSA-N 1 0 371.403 2.286 50 10 FECARO CN(C)c1ccc([C@@H](CNC(=O)C(=O)NC2CCCCCC2)[NH+](C)C)cc1 ZINC000005340398 539407856 /nfs/dbraw/zinc/40/78/56/539407856.db2.gz WCFNTLLLYHVJMG-LJQANCHMSA-N 1 0 374.529 2.311 50 10 FECARO O=C(NC1CCCC1)c1cn([C@@H]2CCC[N@@H+](Cc3ccccc3O)C2)nn1 ZINC000012031139 539540590 /nfs/dbraw/zinc/54/05/90/539540590.db2.gz ZLIJCHGUFSRMRU-QGZVFWFLSA-N 1 0 369.469 2.493 50 10 FECARO CN(C)c1ccc([C@H](CNC(=O)c2ccccc2)N2CC[NH+](C)CC2)cc1 ZINC000022589273 220391680 /nfs/dbraw/zinc/39/16/80/220391680.db2.gz FFHYIVIZLWPJIZ-NRFANRHFSA-N 1 0 366.509 2.471 50 10 FECARO CCOCCCNC(=O)C1CC[NH+](Cc2cccc(OC)c2O)CC1 ZINC000006350670 539426323 /nfs/dbraw/zinc/42/63/23/539426323.db2.gz YIDDGCXISDGOQD-UHFFFAOYSA-N 1 0 350.459 2.156 50 10 FECARO CN(C)c1ccc(/C=C/C[NH+]2CCC([C@@]3(C)NC(=O)NC3=O)CC2)cc1 ZINC000012132451 539544935 /nfs/dbraw/zinc/54/49/35/539544935.db2.gz QLDRRUFIMOGVEJ-DPZZJQGRSA-N 1 0 356.470 2.076 50 10 FECARO CCOC(=O)C1=C(C[N@H+](Cc2ccc(N(C)C)cc2)C(C)C)NC(=O)NC1 ZINC000040153720 540008256 /nfs/dbraw/zinc/00/82/56/540008256.db2.gz STTPTOGGTPKAJV-UHFFFAOYSA-N 1 0 374.485 2.093 50 10 FECARO Cc1nn(C)c(N2CCOCC2)c1C[N@@H+](C)Cc1ccc(N(C)C)cc1 ZINC000089512448 542764889 /nfs/dbraw/zinc/76/48/89/542764889.db2.gz MVQPZXXXHYNHDP-UHFFFAOYSA-N 1 0 357.502 2.263 50 10 FECARO COc1ccc(N2CC[NH+](C[C@H](O)COc3cccc(OC)c3)CC2)cc1 ZINC000020109773 524427049 /nfs/dbraw/zinc/42/70/49/524427049.db2.gz FOTDCYXSVOODOY-SFHVURJKSA-N 1 0 372.465 2.266 50 10 FECARO O=C(c1cn([C@@H]2CCC[N@@H+](Cc3ccccc3O)C2)nn1)N1CCCCC1 ZINC000012028168 539540876 /nfs/dbraw/zinc/54/08/76/539540876.db2.gz CJXCJSCDWZKSIT-QGZVFWFLSA-N 1 0 369.469 2.447 50 10 FECARO COc1cccc(CN2CC[N@H+](Cc3ccccc3O)C[C@H]2CCO)c1 ZINC000104470529 222357144 /nfs/dbraw/zinc/35/71/44/222357144.db2.gz WDASYFOFKPXAHM-LJQANCHMSA-N 1 0 356.466 2.470 50 10 FECARO COc1ccc(N2CC[NH+]([C@@H]3CCCN(Cc4nccn4C)C3)CC2)cc1 ZINC000020536486 524432323 /nfs/dbraw/zinc/43/23/23/524432323.db2.gz DUKIOCBNLWNRPA-LJQANCHMSA-N 1 0 369.513 2.215 50 10 FECARO C[NH+]1CCN(c2ccc(CNC(=O)c3ccc4c(c3)OCCO4)cc2)CC1 ZINC000004362589 539383277 /nfs/dbraw/zinc/38/32/77/539383277.db2.gz NNQMTYGLRUUODT-UHFFFAOYSA-N 1 0 367.449 2.140 50 10 FECARO C[NH+](C)CCOC(=O)CCN1C(=O)/C(=C\c2cccs2)SC1=S ZINC000004807506 539393044 /nfs/dbraw/zinc/39/30/44/539393044.db2.gz CXSBICVJYBGJGG-ZRDIBKRKSA-N 1 0 370.521 2.444 50 10 FECARO Cc1ccccc1NC(=O)C(=O)NC[C@@H](c1ccc(N(C)C)cc1)[NH+](C)C ZINC000005340508 539408274 /nfs/dbraw/zinc/40/82/74/539408274.db2.gz IFJIJNCNUPXXEA-IBGZPJMESA-N 1 0 368.481 2.419 50 10 FECARO CN(C)c1ccc(/C=C/C[NH+]2CCC([C@]3(C)NC(=O)NC3=O)CC2)cc1 ZINC000012132459 539545131 /nfs/dbraw/zinc/54/51/31/539545131.db2.gz QLDRRUFIMOGVEJ-SGSXCFNPSA-N 1 0 356.470 2.076 50 10 FECARO COc1ccc(N2CCN(C(=O)[C@@H]([NH3+])CCSC)CC2(C)C)cc1 ZINC000091663256 132203072 /nfs/dbraw/zinc/20/30/72/132203072.db2.gz DCEFAOVMEGCVEL-INIZCTEOSA-N 1 0 351.516 2.203 50 10 FECARO C[C@H]1c2ccccc2O[C@H]1C(=O)NCc1ccc(N2CC[NH2+]CC2)c(F)c1 ZINC000237512551 525128364 /nfs/dbraw/zinc/12/83/64/525128364.db2.gz OKNYUYMITXAECS-VBKZILBWSA-N 1 0 369.440 2.416 50 10 FECARO O=C(CN1C[C@H](O)C[C@H]1CO)Nc1ccc(N=Nc2ccccc2)cc1 ZINC000254557146 549701161 /nfs/dbraw/zinc/70/11/61/549701161.db2.gz IOFNPUNBWZVMQP-ZWKOTPCHSA-N 1 0 354.410 2.468 50 10 FECARO O=C(CN1C[C@@H](O)C[C@H]1CO)Nc1ccc(N=Nc2ccccc2)cc1 ZINC000254557145 549701382 /nfs/dbraw/zinc/70/13/82/549701382.db2.gz IOFNPUNBWZVMQP-ROUUACIJSA-N 1 0 354.410 2.468 50 10 FECARO COc1ccc(N2CC[NH+](Cn3c(CO)nc4ccccc43)CC2)cc1 ZINC000025765259 539768892 /nfs/dbraw/zinc/76/88/92/539768892.db2.gz AGBMVXIAFHEQJD-UHFFFAOYSA-N 1 0 352.438 2.317 50 10 FECARO CN(C)c1ccc([C@@H](CNC(=O)C(=O)Nc2ccc(F)cc2)[NH+](C)C)cc1 ZINC000004330371 206176831 /nfs/dbraw/zinc/17/68/31/206176831.db2.gz ZCYRUONQNJEQJS-GOSISDBHSA-N 1 0 372.444 2.249 50 10 FECARO CN(C)c1ccc([C@H](CNC(=O)C(=O)NC2CCCC2)[NH+]2CCCC2)cc1 ZINC000005340625 206193832 /nfs/dbraw/zinc/19/38/32/206193832.db2.gz AJNXVZUYJHXZGL-IBGZPJMESA-N 1 0 372.513 2.065 50 10 FECARO C[C@@H]1c2ccccc2O[C@H]1C(=O)NCc1ccc(N2CC[NH2+]CC2)c(F)c1 ZINC000237731718 132248433 /nfs/dbraw/zinc/24/84/33/132248433.db2.gz OKNYUYMITXAECS-JLTOFOAXSA-N 1 0 369.440 2.416 50 10 FECARO CC[NH+](CC)CCNC=C1C(=O)[N-]C(=O)N(c2ccc(C(C)C)cc2)C1=O ZINC000100758965 132233155 /nfs/dbraw/zinc/23/31/55/132233155.db2.gz SGCMLXOFEUBYSM-GHRIWEEISA-N 1 0 372.469 2.208 50 10 FECARO O=C(Nc1ccc(N2CC[NH+](Cc3ccccc3O)CC2)nc1)C1CC1 ZINC000034681516 136117926 /nfs/dbraw/zinc/11/79/26/136117926.db2.gz OJEMJDWAYQHQOB-UHFFFAOYSA-N 1 0 352.438 2.458 50 10 FECARO CN(C)c1ccc([C@@H](CNC(=O)C(=O)NC2CCCC2)[NH+]2CCCC2)cc1 ZINC000005340618 206194560 /nfs/dbraw/zinc/19/45/60/206194560.db2.gz AJNXVZUYJHXZGL-LJQANCHMSA-N 1 0 372.513 2.065 50 10 FECARO Fc1cc(C[NH2+]Cc2cnc(N3CCCC3)nc2)ccc1N1CCOCC1 ZINC000048748819 136123742 /nfs/dbraw/zinc/12/37/42/136123742.db2.gz VBDDSCCLUSYWFZ-UHFFFAOYSA-N 1 0 371.460 2.342 50 10 FECARO CC[NH+](CC)CCNC(=O)c1c(C)oc2c1C(=O)c1ccccc1C2=O ZINC000001893206 204022077 /nfs/dbraw/zinc/02/20/77/204022077.db2.gz BKZJRRALFOEWDA-UHFFFAOYSA-N 1 0 354.406 2.435 50 10 FECARO CN(C)c1ccc([C@H](CNS(=O)(=O)c2ccc(F)cc2)[NH+](C)C)cc1 ZINC000005098868 204192302 /nfs/dbraw/zinc/19/23/02/204192302.db2.gz ZFELMEUJTRQIRS-SFHVURJKSA-N 1 0 365.474 2.473 50 10 FECARO CN1CCc2cc([C@@H](CNC(=O)NC(C)(C)C)N3CCOCC3)ccc21 ZINC000035597230 204324009 /nfs/dbraw/zinc/32/40/09/204324009.db2.gz SJSSBSIFZXHUCC-GOSISDBHSA-N 1 0 360.502 2.150 50 10 FECARO CN(C)c1ccc([C@H](CNC(=O)C(=O)Nc2cccc(F)c2)[NH+](C)C)cc1 ZINC000005340491 206194038 /nfs/dbraw/zinc/19/40/38/206194038.db2.gz URDKNEWTXRQJJC-SFHVURJKSA-N 1 0 372.444 2.249 50 10 FECARO C[NH+]1CCN(c2ccc(CNC(=O)c3cccc4nsnc43)cc2)CC1 ZINC000012340964 539556646 /nfs/dbraw/zinc/55/66/46/539556646.db2.gz ICQAEJJWXHAFNI-UHFFFAOYSA-N 1 0 367.478 2.373 50 10 FECARO Cc1ccccc1CS(=O)(=O)NCc1ccc(N2CC[NH+](C)CC2)cc1 ZINC000049740707 540393218 /nfs/dbraw/zinc/39/32/18/540393218.db2.gz YEXKRXBLOOUTCJ-UHFFFAOYSA-N 1 0 373.522 2.366 50 10 FECARO Cc1cc(C(=O)NCC[N@@H+]2CCC[C@H](C(N)=O)C2)c(C)n1-c1ccccc1 ZINC000215547298 206347671 /nfs/dbraw/zinc/34/76/71/206347671.db2.gz SIJIIKQTYKQIHP-KRWDZBQOSA-N 1 0 368.481 2.021 50 10 FECARO O=C(CN1CC[NH+](Cc2cc3c(cc2O)CCC3)CC1)N1CCCCC1 ZINC000032855712 539955986 /nfs/dbraw/zinc/95/59/86/539955986.db2.gz HETCMRRLFOCNBU-UHFFFAOYSA-N 1 0 357.498 2.011 50 10 FECARO C[NH+]1CCN(c2ccc(CNS(=O)(=O)c3ccc(F)cc3)cc2)CC1 ZINC000049740687 540393126 /nfs/dbraw/zinc/39/31/26/540393126.db2.gz FUUHQMUOVDBRKB-UHFFFAOYSA-N 1 0 363.458 2.056 50 10 FECARO COc1ccc(O)c(C[N@@H+]2CCN(Cc3ccccc3)[C@H](CCO)C2)c1 ZINC000039363122 205044876 /nfs/dbraw/zinc/04/48/76/205044876.db2.gz FAFZEXVXAFALSD-LJQANCHMSA-N 1 0 356.466 2.470 50 10 FECARO COc1ccc(N2CC[NH+](C[C@@H](O)COc3cccc(OC)c3)CC2)cc1 ZINC000020109772 524427516 /nfs/dbraw/zinc/42/75/16/524427516.db2.gz FOTDCYXSVOODOY-GOSISDBHSA-N 1 0 372.465 2.266 50 10 FECARO Cc1ccccc1S(=O)(=O)NCc1ccc(N2CC[NH+](C)CC2)cc1 ZINC000004362622 539383342 /nfs/dbraw/zinc/38/33/42/539383342.db2.gz HKHDOOSYMGOTMH-UHFFFAOYSA-N 1 0 359.495 2.225 50 10 FECARO COc1ccc([C@]2(O)CN(c3ccccc3)C3=[N+]2CCS3)cc1OC ZINC000015953198 539625834 /nfs/dbraw/zinc/62/58/34/539625834.db2.gz UQTFIOVCRPYJKP-LJQANCHMSA-N 1 0 357.455 2.484 50 10 FECARO CN(C)c1ccc([C@@H](CNC(=O)c2ccccc2)N2CC[NH+](C)CC2)cc1 ZINC000022589278 539696716 /nfs/dbraw/zinc/69/67/16/539696716.db2.gz FFHYIVIZLWPJIZ-OAQYLSRUSA-N 1 0 366.509 2.471 50 10 FECARO COc1ccc(N2CC[NH+](CCCNC(=O)Nc3cc(C)on3)CC2)cc1 ZINC000032841312 539955157 /nfs/dbraw/zinc/95/51/57/539955157.db2.gz KTHAPPLDNSRQSX-UHFFFAOYSA-N 1 0 373.457 2.325 50 10 FECARO CCOC(=O)c1cnn2c1[nH]c(CN1CCc3sccc3C1)cc2=O ZINC000103246411 209249012 /nfs/dbraw/zinc/24/90/12/209249012.db2.gz AKGQQTBMWHKVDT-UHFFFAOYSA-N 1 0 358.423 2.231 50 10 FECARO CCc1ccc(S(=O)(=O)NCc2ccc(N3CC[NH+](C)CC3)cc2)cc1 ZINC000004362625 539383692 /nfs/dbraw/zinc/38/36/92/539383692.db2.gz LHSXGUFTSODHOR-UHFFFAOYSA-N 1 0 373.522 2.479 50 10 FECARO CN(C)c1ccc([C@@H](CNC(=O)C(=O)Nc2cccc(F)c2)[NH+](C)C)cc1 ZINC000005340488 539407918 /nfs/dbraw/zinc/40/79/18/539407918.db2.gz URDKNEWTXRQJJC-GOSISDBHSA-N 1 0 372.444 2.249 50 10 FECARO CN1CCc2cc([C@@H](CNS(=O)(=O)Cc3ccccc3)[NH+](C)C)ccc21 ZINC000008800836 539492853 /nfs/dbraw/zinc/49/28/53/539492853.db2.gz GWSSKBNNJOEVQU-HXUWFJFHSA-N 1 0 373.522 2.401 50 10 FECARO CN(C)c1ccc([C@H](CNC(=O)c2ccco2)N2CC[NH+](C)CC2)cc1 ZINC000022589316 539696434 /nfs/dbraw/zinc/69/64/34/539696434.db2.gz BIKMJDHVVIHRGA-SFHVURJKSA-N 1 0 356.470 2.064 50 10 FECARO Cc1cc(C(=O)N2CC[C@@H](C[NH3+])C2)c(C)n1-c1ccc2c(c1)OCCO2 ZINC000299738720 208324410 /nfs/dbraw/zinc/32/44/10/208324410.db2.gz FMZIZKDWCUQIQO-HNNXBMFYSA-N 1 0 355.438 2.286 50 10 FECARO Cc1ccc(O)c(C[NH2+][C@H]2CCN(c3ccc(C(=O)NC4CC4)cn3)C2)c1 ZINC000049421010 208416799 /nfs/dbraw/zinc/41/67/99/208416799.db2.gz BWUZAKKDRVGXPV-SFHVURJKSA-N 1 0 366.465 2.356 50 10 FECARO [NH3+]Cc1ccc(C(=O)NCc2ccc(N3CCC(O)CC3)c(F)c2)cc1 ZINC000237975242 132248999 /nfs/dbraw/zinc/24/89/99/132248999.db2.gz QCWXUNQFKJITIX-UHFFFAOYSA-N 1 0 357.429 2.176 50 10 FECARO CN(C)c1ccc([C@@H](CNC(=O)NC(C)(C)C)N2CC[NH+](C)CC2)cc1 ZINC000022417524 539695015 /nfs/dbraw/zinc/69/50/15/539695015.db2.gz ICOKOONJAFZDFZ-GOSISDBHSA-N 1 0 361.534 2.139 50 10 FECARO C[NH+]1CCN(c2ccc(CNC(=O)COc3ccccc3F)cc2)CC1 ZINC000065363311 208666820 /nfs/dbraw/zinc/66/68/20/208666820.db2.gz KMBYBSGOODZDOM-UHFFFAOYSA-N 1 0 357.429 2.273 50 10 FECARO CCOc1cccc(C[N@H+]2CCc3nnc([C@@H]4CCCO4)n3CC2)c1O ZINC000019744045 539668604 /nfs/dbraw/zinc/66/86/04/539668604.db2.gz RHMAMWQTYBWLEW-INIZCTEOSA-N 1 0 358.442 2.292 50 10 FECARO CN(C)c1ccc([C@@H](CNC(=O)C2CCCC2)N2CC[NH+](C)CC2)cc1 ZINC000022589150 539696594 /nfs/dbraw/zinc/69/65/94/539696594.db2.gz UCTLCEVCLBKXPT-HXUWFJFHSA-N 1 0 358.530 2.348 50 10 FECARO Cc1cc(O)c(C[NH+]2CCN(CC(=O)NCc3ccccc3)CC2)cc1C ZINC000048343105 209331205 /nfs/dbraw/zinc/33/12/05/209331205.db2.gz MRIANKSXACUZQN-UHFFFAOYSA-N 1 0 367.493 2.443 50 10 FECARO Oc1ccc(Br)cc1C[NH2+]C1CCN([C@H]2CCOC2)CC1 ZINC000848911723 681641510 /nfs/dbraw/zinc/64/15/10/681641510.db2.gz XQTUGJFQXGPVFH-HNNXBMFYSA-N 1 0 355.276 2.498 50 10 FECARO COc1ccc(N2CCN([C@H]3CCC[N@H+](CC(C)(C)CO)C3)CC2)cc1 ZINC000020541258 539675449 /nfs/dbraw/zinc/67/54/49/539675449.db2.gz CMELNRRWBCRIOC-IBGZPJMESA-N 1 0 361.530 2.300 50 10 FECARO CN(C)c1ccc([C@H](CNC(=O)C(=O)NC2CCCCCC2)[NH+](C)C)cc1 ZINC000005340402 539408208 /nfs/dbraw/zinc/40/82/08/539408208.db2.gz WCFNTLLLYHVJMG-IBGZPJMESA-N 1 0 374.529 2.311 50 10 FECARO CNC(=O)C1CC[NH+](Cc2c(O)c(C(=O)OC)cc3ccccc32)CC1 ZINC000012784980 539573997 /nfs/dbraw/zinc/57/39/97/539573997.db2.gz XSNAHGKFFPWEGK-UHFFFAOYSA-N 1 0 356.422 2.290 50 10 FECARO CNC(=O)[C@@H]1C[C@H]([NH2+]Cc2ccc(OC)c(C)c2)CN1Cc1ccccc1 ZINC000023363040 211387679 /nfs/dbraw/zinc/38/76/79/211387679.db2.gz GHWOQAMJMLQBHG-PMACEKPBSA-N 1 0 367.493 2.482 50 10 FECARO O=C(NC1CC1)c1ccc(N2CC[C@H]([NH2+]Cc3cc(F)ccc3O)C2)nc1 ZINC000065257008 221189751 /nfs/dbraw/zinc/18/97/51/221189751.db2.gz ICKKNJBFFFNTOF-KRWDZBQOSA-N 1 0 370.428 2.187 50 10 FECARO CN(C)c1ccc([C@@H](CNC(=O)C(=O)Nc2ccccc2F)[NH+](C)C)cc1 ZINC000005340475 539408254 /nfs/dbraw/zinc/40/82/54/539408254.db2.gz GJFDPROQEQPGAC-GOSISDBHSA-N 1 0 372.444 2.249 50 10 FECARO CN1CC[NH+](C2CCN(Cc3cc(Br)ccc3O)CC2)CC1 ZINC000019889865 211259804 /nfs/dbraw/zinc/25/98/04/211259804.db2.gz SZIQVAVLQDQUII-UHFFFAOYSA-N 1 0 368.319 2.367 50 10 FECARO Cc1cc(C=C2C(=O)N(C)C(=S)N(C)C2=O)c(C)n1-c1cc[nH+]cc1 ZINC000002378613 210395800 /nfs/dbraw/zinc/39/58/00/210395800.db2.gz XCEWNDQUGDHZOM-UHFFFAOYSA-N 1 0 354.435 2.088 50 10 FECARO COc1ccc(N2CC[NH+](C[C@@H](O)COc3ccccc3OC)CC2)cc1 ZINC000020819117 524426755 /nfs/dbraw/zinc/42/67/55/524426755.db2.gz YCSQACHRPANRIW-GOSISDBHSA-N 1 0 372.465 2.266 50 10 FECARO CN1C(=O)C(=CNc2ccc(C[NH+]3CCCCC3)cc2)C(=O)NC1=S ZINC000009244388 539499634 /nfs/dbraw/zinc/49/96/34/539499634.db2.gz FCGJNNWZDRXEIS-RVDMUPIBSA-N 1 0 358.467 2.253 50 10 FECARO NC(=O)[C@@H](C[NH2+]Cc1ccc(N2CCOCC2)cc1)Cc1ccc(F)cc1 ZINC000095452877 132211070 /nfs/dbraw/zinc/21/10/70/132211070.db2.gz FQIUILXCQBGHLP-GOSISDBHSA-N 1 0 371.456 2.096 50 10 FECARO COc1cccc(C[NH+]2CCN(Cc3ccc4c(c3)OCO4)CC2)c1O ZINC000019362863 211217996 /nfs/dbraw/zinc/21/79/96/211217996.db2.gz WVDHLLAOMRUCES-UHFFFAOYSA-N 1 0 356.422 2.447 50 10 FECARO O=C(N1CCOCC1)N1CC[NH+](Cc2c(O)ccc3ccccc32)CC1 ZINC000014302151 211090901 /nfs/dbraw/zinc/09/09/01/211090901.db2.gz GHCYQNDLTUEOJC-UHFFFAOYSA-N 1 0 355.438 2.115 50 10 FECARO COc1cccc(O)c1C[N@@H+]1C[C@@H]2C[NH+](C3CCCC3)C[C@]2(C(=O)[O-])C1 ZINC000065404729 221213765 /nfs/dbraw/zinc/21/37/65/221213765.db2.gz DUDQNJPCBHCKKH-JLTOFOAXSA-N 1 0 360.454 2.162 50 10 FECARO CC(NCCCn1ccnc1)=C1C(=O)N(c2ccc([N+](=O)[O-])cc2)N=C1C ZINC000100095544 222235545 /nfs/dbraw/zinc/23/55/45/222235545.db2.gz DYHFVSHAAZMQOT-LGMDPLHJSA-N 1 0 368.397 2.468 50 10 FECARO C[C@H]1c2ccccc2O[C@@H]1C(=O)NCc1ccc(N2CC[NH2+]CC2)c(F)c1 ZINC000237512054 525125575 /nfs/dbraw/zinc/12/55/75/525125575.db2.gz OKNYUYMITXAECS-XOBRGWDASA-N 1 0 369.440 2.416 50 10 FECARO COc1ccccc1OCC(=O)NCc1ccc(N2CC[NH+](C)CC2)cc1 ZINC000049740661 540392825 /nfs/dbraw/zinc/39/28/25/540392825.db2.gz WWULZZKZOMPBMP-UHFFFAOYSA-N 1 0 369.465 2.142 50 10 FECARO COc1ccc(C(=O)NCc2ccc(N3CC[NH+](C)CC3)cc2)cc1OC ZINC000049740634 540392963 /nfs/dbraw/zinc/39/29/63/540392963.db2.gz FBOFDQXKIPEXDO-UHFFFAOYSA-N 1 0 369.465 2.386 50 10 FECARO O=C(CSC1=[NH+]CCN1)Nc1cccc2c1C(=O)c1ccccc1C2=O ZINC000006047850 539420905 /nfs/dbraw/zinc/42/09/05/539420905.db2.gz LECKIZFXHNQUPZ-UHFFFAOYSA-N 1 0 365.414 2.093 50 10 FECARO O=C(c1cn([C@H]2CCC[N@@H+](Cc3ccccc3O)C2)nn1)N1CCCCC1 ZINC000012028171 539541241 /nfs/dbraw/zinc/54/12/41/539541241.db2.gz CJXCJSCDWZKSIT-KRWDZBQOSA-N 1 0 369.469 2.447 50 10 FECARO COc1cccc(C[N@@H+]2CCN(Cc3ccccc3)[C@H](CCO)C2)c1O ZINC000022852428 539700728 /nfs/dbraw/zinc/70/07/28/539700728.db2.gz CHSDBYAQIWAFGN-LJQANCHMSA-N 1 0 356.466 2.470 50 10 FECARO O=C(Nc1ccccn1)C1CC[NH+](Cc2cc3c(cc2O)OCO3)CC1 ZINC000058168949 221102670 /nfs/dbraw/zinc/10/26/70/221102670.db2.gz INWUKPACCWIMRC-UHFFFAOYSA-N 1 0 355.394 2.367 50 10 FECARO O=C(NC1CC1)c1ccc(N2CC[C@@H]([NH2+]Cc3ccccc3O)C2)nc1 ZINC000065256989 221190441 /nfs/dbraw/zinc/19/04/41/221190441.db2.gz OFYZMNBRUFOWMP-QGZVFWFLSA-N 1 0 352.438 2.048 50 10 FECARO C[NH+]1CCN(c2ccc(CNS(=O)(=O)c3cccc(F)c3)cc2)CC1 ZINC000004362636 539383472 /nfs/dbraw/zinc/38/34/72/539383472.db2.gz IKZAUHGPXSRQRY-UHFFFAOYSA-N 1 0 363.458 2.056 50 10 FECARO CN1CCc2cc([C@H](CNS(=O)(=O)Cc3ccccc3)[NH+](C)C)ccc21 ZINC000008800839 539492663 /nfs/dbraw/zinc/49/26/63/539492663.db2.gz GWSSKBNNJOEVQU-FQEVSTJZSA-N 1 0 373.522 2.401 50 10 FECARO O=C(NC1CCCC1)c1cn([C@H]2CCC[N@@H+](Cc3ccccc3O)C2)nn1 ZINC000012031141 539540757 /nfs/dbraw/zinc/54/07/57/539540757.db2.gz ZLIJCHGUFSRMRU-KRWDZBQOSA-N 1 0 369.469 2.493 50 10 FECARO CN(C)c1ccc([C@H](CNC(=O)C(=O)Nc2ccccc2)[NH+](C)C)cc1 ZINC000004330384 539382780 /nfs/dbraw/zinc/38/27/80/539382780.db2.gz AVYUQRBPJCFBHT-SFHVURJKSA-N 1 0 354.454 2.110 50 10 FECARO Cn1cc(C(=O)NC2CC[NH+](Cc3cc4c(cc3O)CCC4)CC2)cn1 ZINC000054520639 221054381 /nfs/dbraw/zinc/05/43/81/221054381.db2.gz AXIUBBYEQUPSKZ-UHFFFAOYSA-N 1 0 354.454 2.009 50 10 FECARO C[NH+]1CCN(c2ccc(CNC(=O)COc3ccc(F)cc3)cc2)CC1 ZINC000065365399 221203005 /nfs/dbraw/zinc/20/30/05/221203005.db2.gz HHFTVIVYVOYUEP-UHFFFAOYSA-N 1 0 357.429 2.273 50 10 FECARO [NH3+][C@@H]1CC[C@H](C(=O)NCc2ccc(N3CCOCC3)cc2C(F)(F)F)C1 ZINC000237961956 132249112 /nfs/dbraw/zinc/24/91/12/132249112.db2.gz LTWJXKVPBBLCFR-GXTWGEPZSA-N 1 0 371.403 2.286 50 10 FECARO N#[N+]CC(=O)CCCCCNS(=O)(=O)c1ccc(Br)cc1 ZINC000004844052 539394129 /nfs/dbraw/zinc/39/41/29/539394129.db2.gz FAPZZFRVLORPBV-UHFFFAOYSA-N 1 0 374.260 2.158 50 10 FECARO [NH3+][C@@H]1CC[C@@H](C(=O)NCc2ccc(N3CCOCC3)cc2C(F)(F)F)C1 ZINC000237942221 132248467 /nfs/dbraw/zinc/24/84/67/132248467.db2.gz LTWJXKVPBBLCFR-TZMCWYRMSA-N 1 0 371.403 2.286 50 10 FECARO C[NH+]1CCN(c2ccc(CNC(=O)c3ccc4nsnc4c3)cc2)CC1 ZINC000004362582 539383724 /nfs/dbraw/zinc/38/37/24/539383724.db2.gz WYSJXHWVMSBVKH-UHFFFAOYSA-N 1 0 367.478 2.373 50 10 FECARO Cc1ccccc1NC(=O)C(=O)NC[C@H](c1ccc(N(C)C)cc1)[NH+](C)C ZINC000005340509 539408151 /nfs/dbraw/zinc/40/81/51/539408151.db2.gz IFJIJNCNUPXXEA-LJQANCHMSA-N 1 0 368.481 2.419 50 10 FECARO CN1C(=O)C(=CNc2ccc(C3CC[NH+](C)CC3)cc2)C(=O)NC1=S ZINC000001270446 539340241 /nfs/dbraw/zinc/34/02/41/539340241.db2.gz TWGZNGGVEPSNPT-RVDMUPIBSA-N 1 0 358.467 2.076 50 10 FECARO COc1ccc(CC(=O)NCc2ccc(N3CC[NH+](C)CC3)cc2)cc1 ZINC000049740641 540393114 /nfs/dbraw/zinc/39/31/14/540393114.db2.gz YRYVQTAFWXLKDF-UHFFFAOYSA-N 1 0 353.466 2.306 50 10 FECARO COc1ccc(N2CC[NH+](CCCNc3nccc(OC)n3)CC2)cc1 ZINC000012513395 539562344 /nfs/dbraw/zinc/56/23/44/539562344.db2.gz QWFQKPCQIKOKIS-UHFFFAOYSA-N 1 0 357.458 2.118 50 10 FECARO Cc1ccc(S(=O)(=O)NCc2ccc(N3CC[NH+](C)CC3)cc2)cc1 ZINC000049740686 540393089 /nfs/dbraw/zinc/39/30/89/540393089.db2.gz OBTKGQICCRGZKD-UHFFFAOYSA-N 1 0 359.495 2.225 50 10 FECARO Cc1ccccc1OCC(=O)NCc1ccc(N2CC[NH+](C)CC2)cc1 ZINC000065364262 221203537 /nfs/dbraw/zinc/20/35/37/221203537.db2.gz MLFISHIJISTDIQ-UHFFFAOYSA-N 1 0 353.466 2.442 50 10 FECARO [NH3+][C@@H]1CCC[C@@H]1C(=O)NCc1ccc(N2CCOCC2)cc1C(F)(F)F ZINC000237924220 132248420 /nfs/dbraw/zinc/24/84/20/132248420.db2.gz PMIZHDVDHUMKTK-GOEBONIOSA-N 1 0 371.403 2.286 50 10 FECARO