smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCO[C@@H]1C[C@@H]([NH2+]Cc2cc(Cl)cc(OC)c2[O-])C12CCOCC2 ZINC000186455330 496004336 /nfs/dbraw/zinc/00/43/36/496004336.db2.gz YGEYKVSNKCVJQQ-HZPDHXFCSA-N 0 3 355.862 3.118 10 10 FGCEHN CCOc1cccc(C[N@@H+]2CC[C@H](CN(C)Cc3cccnc3)C2)c1[O-] ZINC000190474898 497495963 /nfs/dbraw/zinc/49/59/63/497495963.db2.gz UIRAZZZKOQUIRE-GOSISDBHSA-N 0 3 355.482 3.140 10 10 FGCEHN CCOc1cccc(C[N@H+]2CC[C@H](CN(C)Cc3cccnc3)C2)c1[O-] ZINC000190474898 497495965 /nfs/dbraw/zinc/49/59/65/497495965.db2.gz UIRAZZZKOQUIRE-GOSISDBHSA-N 0 3 355.482 3.140 10 10 FGCEHN CCC[C@H](C(=O)N(CC)Cc1cc(Br)ccc1O)N(C)C ZINC000124438444 700720089 /nfs/dbraw/zinc/72/00/89/700720089.db2.gz PEYKBHWQCCIXAE-CQSZACIVSA-N 0 3 357.292 3.234 10 10 FGCEHN COc1cc(Br)cc(CN2CC[C@]3(O)CCCC[C@H]3C2)c1O ZINC000245796904 713612075 /nfs/dbraw/zinc/61/20/75/713612075.db2.gz XELUGPNDLCRDKW-SUMWQHHRSA-N 0 3 370.287 3.290 10 10 FGCEHN CCOC(=O)C1(c2ccccc2)CCN(CCc2ccc(N)cc2)CC1 ZINC000000608179 493765622 /nfs/dbraw/zinc/76/56/22/493765622.db2.gz LKYQLAWMNBFNJT-UHFFFAOYSA-N 0 3 352.478 3.408 10 10 world FGCEHN COc1cc([O-])c(C[N@@H+]2CCC[C@H]2C[C@H](O)c2ccccc2)cc1OC ZINC000180667079 496095027 /nfs/dbraw/zinc/09/50/27/496095027.db2.gz MPADAVJPXGOWGL-ROUUACIJSA-N 0 3 357.450 3.498 10 10 FGCEHN COc1cc([O-])c(C[N@H+]2CCC[C@H]2C[C@H](O)c2ccccc2)cc1OC ZINC000180667079 496095030 /nfs/dbraw/zinc/09/50/30/496095030.db2.gz MPADAVJPXGOWGL-ROUUACIJSA-N 0 3 357.450 3.498 10 10 FGCEHN COc1ccc([O-])c(C[N@@H+]2CC[C@H](CN(C)Cc3scnc3C)C2)c1 ZINC000190462403 497488317 /nfs/dbraw/zinc/48/83/17/497488317.db2.gz BWNAQVOHNVMJNI-OAHLLOKOSA-N 0 3 361.511 3.120 10 10 FGCEHN COc1ccc([O-])c(C[N@H+]2CC[C@H](CN(C)Cc3scnc3C)C2)c1 ZINC000190462403 497488321 /nfs/dbraw/zinc/48/83/21/497488321.db2.gz BWNAQVOHNVMJNI-OAHLLOKOSA-N 0 3 361.511 3.120 10 10 FGCEHN CCOc1ccc([O-])c(C[N@@H+]2CC[C@H](CN(C)Cc3cccnc3)C2)c1 ZINC000190477849 497497208 /nfs/dbraw/zinc/49/72/08/497497208.db2.gz SMBKPTSNAGTUSQ-GOSISDBHSA-N 0 3 355.482 3.140 10 10 FGCEHN CCOc1ccc([O-])c(C[N@H+]2CC[C@H](CN(C)Cc3cccnc3)C2)c1 ZINC000190477849 497497214 /nfs/dbraw/zinc/49/72/14/497497214.db2.gz SMBKPTSNAGTUSQ-GOSISDBHSA-N 0 3 355.482 3.140 10 10 FGCEHN Cc1cc(Br)cc(C[N@H+]2CC[C@H](c3cnn(C)c3)C2)c1[O-] ZINC000180330787 495955088 /nfs/dbraw/zinc/95/50/88/495955088.db2.gz OIHZTTXDPCNLGF-LBPRGKRZSA-N 0 3 350.260 3.186 10 10 FGCEHN Cc1cc(Br)cc(C[N@@H+]2CC[C@H](c3cnn(C)c3)C2)c1[O-] ZINC000180330787 495955091 /nfs/dbraw/zinc/95/50/91/495955091.db2.gz OIHZTTXDPCNLGF-LBPRGKRZSA-N 0 3 350.260 3.186 10 10 FGCEHN COc1cc([O-])c(C[N@@H+]2CCC[C@H]2C[C@@H](O)c2ccccc2)cc1OC ZINC000245852007 497551212 /nfs/dbraw/zinc/55/12/12/497551212.db2.gz MPADAVJPXGOWGL-ZWKOTPCHSA-N 0 3 357.450 3.498 10 10 FGCEHN COc1cc([O-])c(C[N@H+]2CCC[C@H]2C[C@@H](O)c2ccccc2)cc1OC ZINC000245852007 497551214 /nfs/dbraw/zinc/55/12/14/497551214.db2.gz MPADAVJPXGOWGL-ZWKOTPCHSA-N 0 3 357.450 3.498 10 10 FGCEHN CN1CCC[C@@H](Cn2cnc3ccc(Oc4ccc(N)cc4)cc3c2=O)C1 ZINC000584656246 507436818 /nfs/dbraw/zinc/43/68/18/507436818.db2.gz FQPPDLDSNPAPNY-OAHLLOKOSA-N 0 3 364.449 3.113 10 10 FGCEHN COc1cc([O-])c(C[N@@H+]2CCC[C@@H]2C[C@H](O)c2ccccc2)cc1OC ZINC000180667058 496095546 /nfs/dbraw/zinc/09/55/46/496095546.db2.gz MPADAVJPXGOWGL-MSOLQXFVSA-N 0 3 357.450 3.498 10 10 FGCEHN COc1cc([O-])c(C[N@H+]2CCC[C@@H]2C[C@H](O)c2ccccc2)cc1OC ZINC000180667058 496095552 /nfs/dbraw/zinc/09/55/52/496095552.db2.gz MPADAVJPXGOWGL-MSOLQXFVSA-N 0 3 357.450 3.498 10 10 FGCEHN COc1cc(Br)cc(CN2CCC[C@@H]2Cn2ccnc2)c1O ZINC000188406323 496778930 /nfs/dbraw/zinc/77/89/30/496778930.db2.gz XERMQDNRIHWNEF-CQSZACIVSA-N 0 3 366.259 3.024 10 10 FGCEHN COc1cc(Br)cc(CN2CC[C@@]3(O)CCCC[C@H]3C2)c1O ZINC000245796895 713612057 /nfs/dbraw/zinc/61/20/57/713612057.db2.gz XELUGPNDLCRDKW-GUYCJALGSA-N 0 3 370.287 3.290 10 10 FGCEHN Cc1cc(C)n(C[C@H]2CN(Cc3c(O)ccc4ccccc43)CCO2)n1 ZINC000152869230 496280556 /nfs/dbraw/zinc/28/05/56/496280556.db2.gz FEAPKXLGLNNCAL-GOSISDBHSA-N 0 3 351.450 3.260 10 10 FGCEHN COc1cc(Br)cc(CN2CCC[C@H]2Cn2ccnc2)c1O ZINC000188406346 496779303 /nfs/dbraw/zinc/77/93/03/496779303.db2.gz XERMQDNRIHWNEF-AWEZNQCLSA-N 0 3 366.259 3.024 10 10 FGCEHN C[N@@H+](Cc1ccccc1[O-])C[C@@H](O)COc1cccc(Br)c1 ZINC000171937606 705401990 /nfs/dbraw/zinc/40/19/90/705401990.db2.gz NJQTVUHAGOEBPN-OAHLLOKOSA-N 0 3 366.255 3.026 10 10 FGCEHN C[N@H+](Cc1ccccc1[O-])C[C@@H](O)COc1cccc(Br)c1 ZINC000171937606 705401992 /nfs/dbraw/zinc/40/19/92/705401992.db2.gz NJQTVUHAGOEBPN-OAHLLOKOSA-N 0 3 366.255 3.026 10 10 FGCEHN COc1cc(Cl)cc(C[NH2+]C[C@H](C)N(C)C(=O)OC(C)(C)C)c1[O-] ZINC000306015356 713794447 /nfs/dbraw/zinc/79/44/47/713794447.db2.gz KZEHKFDJXVRZLG-NSHDSACASA-N 0 3 358.866 3.399 10 10 FGCEHN CCOc1ccc(O)c(CN2CCC[C@@H]2CNC(=O)OC(C)(C)C)c1 ZINC000093757768 700453905 /nfs/dbraw/zinc/45/39/05/700453905.db2.gz OLXLUSGTRIEZEA-OAHLLOKOSA-N 0 3 350.459 3.280 10 10 FGCEHN Cc1cc(Cl)cc(C[N@@H+](C)C2CCN(CCn3cccn3)CC2)c1[O-] ZINC000180095714 495856661 /nfs/dbraw/zinc/85/66/61/495856661.db2.gz BHUANCBRXYWXJT-UHFFFAOYSA-N 0 3 362.905 3.147 10 10 FGCEHN Cc1cc(Cl)cc(C[N@H+](C)C2CCN(CCn3cccn3)CC2)c1[O-] ZINC000180095714 495856668 /nfs/dbraw/zinc/85/66/68/495856668.db2.gz BHUANCBRXYWXJT-UHFFFAOYSA-N 0 3 362.905 3.147 10 10 FGCEHN COc1cc(Cl)cc(C[N@@H+]2CCC[C@H](Cn3nc(C)nc3C)C2)c1[O-] ZINC000184690741 496495015 /nfs/dbraw/zinc/49/50/15/496495015.db2.gz QINOQUWPAFSHPG-AWEZNQCLSA-N 0 3 364.877 3.175 10 10 FGCEHN COc1cc(Cl)cc(C[N@H+]2CCC[C@H](Cn3nc(C)nc3C)C2)c1[O-] ZINC000184690741 496495020 /nfs/dbraw/zinc/49/50/20/496495020.db2.gz QINOQUWPAFSHPG-AWEZNQCLSA-N 0 3 364.877 3.175 10 10 FGCEHN COc1cc(Cl)cc(C[N@H+]2C[C@@H](c3ccsc3)[C@H](CO)C2)c1[O-] ZINC000190289360 497426307 /nfs/dbraw/zinc/42/63/07/497426307.db2.gz VIGOSEZPCLIIJD-ZFWWWQNUSA-N 0 3 353.871 3.324 10 10 FGCEHN COc1cc(Cl)cc(C[N@@H+]2C[C@@H](c3ccsc3)[C@H](CO)C2)c1[O-] ZINC000190289360 497426310 /nfs/dbraw/zinc/42/63/10/497426310.db2.gz VIGOSEZPCLIIJD-ZFWWWQNUSA-N 0 3 353.871 3.324 10 10 FGCEHN CCO[C@@H]1C[C@H]([NH2+]Cc2cc(Cl)cc(OC)c2[O-])C12CCOCC2 ZINC000186455298 496004677 /nfs/dbraw/zinc/00/46/77/496004677.db2.gz YGEYKVSNKCVJQQ-JKSUJKDBSA-N 0 3 355.862 3.118 10 10 FGCEHN CCOc1ccc([O-])c(C[N@@H+]2CC[C@@H](CN(C)Cc3cccnc3)C2)c1 ZINC000190477874 497497559 /nfs/dbraw/zinc/49/75/59/497497559.db2.gz SMBKPTSNAGTUSQ-SFHVURJKSA-N 0 3 355.482 3.140 10 10 FGCEHN CCOc1ccc([O-])c(C[N@H+]2CC[C@@H](CN(C)Cc3cccnc3)C2)c1 ZINC000190477874 497497562 /nfs/dbraw/zinc/49/75/62/497497562.db2.gz SMBKPTSNAGTUSQ-SFHVURJKSA-N 0 3 355.482 3.140 10 10 FGCEHN C[N@@H+](Cc1cc(F)ccc1[O-])C[C@H](c1cccs1)N1CCOCC1 ZINC000180113249 705728732 /nfs/dbraw/zinc/72/87/32/705728732.db2.gz OCZRDZFOJKWLQG-MRXNPFEDSA-N 0 3 350.459 3.098 10 10 FGCEHN C[N@H+](Cc1cc(F)ccc1[O-])C[C@H](c1cccs1)N1CCOCC1 ZINC000180113249 705728733 /nfs/dbraw/zinc/72/87/33/705728733.db2.gz OCZRDZFOJKWLQG-MRXNPFEDSA-N 0 3 350.459 3.098 10 10 FGCEHN CCOc1cccc(CN2CCCN(Cc3csc(C)n3)CC2)c1O ZINC000157241394 496436445 /nfs/dbraw/zinc/43/64/45/496436445.db2.gz WFOIZIUSSMTCFO-UHFFFAOYSA-N 0 3 361.511 3.264 10 10 FGCEHN COc1cc(Cl)cc(CN2CCC[C@@H](Cc3noc(C)n3)C2)c1O ZINC000184686998 496493789 /nfs/dbraw/zinc/49/37/89/496493789.db2.gz AOSKXECFJUEOCW-LBPRGKRZSA-N 0 3 351.834 3.200 10 10 FGCEHN COc1cc([O-])c(C[N@@H+]2CC[C@H](CNc3cccc(C)n3)C2)cc1OC ZINC000179989180 495812549 /nfs/dbraw/zinc/81/25/49/495812549.db2.gz MKQDXPAVAGFRSY-OAHLLOKOSA-N 0 3 357.454 3.047 10 10 FGCEHN COc1cc([O-])c(C[N@H+]2CC[C@H](CNc3cccc(C)n3)C2)cc1OC ZINC000179989180 495812551 /nfs/dbraw/zinc/81/25/51/495812551.db2.gz MKQDXPAVAGFRSY-OAHLLOKOSA-N 0 3 357.454 3.047 10 10 FGCEHN [O-]c1cc(OCc2ccccc2)ccc1C[N@@H+]1CCC[C@@H](n2cncn2)C1 ZINC000183049692 495813687 /nfs/dbraw/zinc/81/36/87/495813687.db2.gz CKJNNPBPXGZIRQ-LJQANCHMSA-N 0 3 364.449 3.400 10 10 FGCEHN [O-]c1cc(OCc2ccccc2)ccc1C[N@H+]1CCC[C@@H](n2cncn2)C1 ZINC000183049692 495813694 /nfs/dbraw/zinc/81/36/94/495813694.db2.gz CKJNNPBPXGZIRQ-LJQANCHMSA-N 0 3 364.449 3.400 10 10 FGCEHN CCOc1cccc(CN2CCC[C@@H]2CNC(=O)OC(C)(C)C)c1O ZINC000093757524 700453976 /nfs/dbraw/zinc/45/39/76/700453976.db2.gz ZAJYVHLILVBXJO-OAHLLOKOSA-N 0 3 350.459 3.280 10 10 FGCEHN COc1cc([O-])c(C[N@@H+]2CC[C@@H](CNc3cccc(C)n3)C2)cc1OC ZINC000179989165 495812646 /nfs/dbraw/zinc/81/26/46/495812646.db2.gz MKQDXPAVAGFRSY-HNNXBMFYSA-N 0 3 357.454 3.047 10 10 FGCEHN COc1cc([O-])c(C[N@H+]2CC[C@@H](CNc3cccc(C)n3)C2)cc1OC ZINC000179989165 495812648 /nfs/dbraw/zinc/81/26/48/495812648.db2.gz MKQDXPAVAGFRSY-HNNXBMFYSA-N 0 3 357.454 3.047 10 10 FGCEHN Cc1nn(C)c(C)c1[C@H]1CCCN1Cc1ccc(N2CCOCC2)cc1 ZINC000122764679 495027725 /nfs/dbraw/zinc/02/77/25/495027725.db2.gz VFECXINTDKDPQK-HXUWFJFHSA-N 0 3 354.498 3.211 10 10 FGCEHN CCO[C@H]1C[C@@H]([NH2+]Cc2cc(Cl)cc(OC)c2[O-])C12CCOCC2 ZINC000186455347 496004693 /nfs/dbraw/zinc/00/46/93/496004693.db2.gz YGEYKVSNKCVJQQ-CVEARBPZSA-N 0 3 355.862 3.118 10 10 FGCEHN Cc1cc(C)n(C[C@@H]2CN(Cc3c(O)ccc4ccccc43)CCO2)n1 ZINC000152869112 496281044 /nfs/dbraw/zinc/28/10/44/496281044.db2.gz FEAPKXLGLNNCAL-SFHVURJKSA-N 0 3 351.450 3.260 10 10 FGCEHN COc1cc(Cl)cc(C[NH2+]C[C@@H](C)N(C)C(=O)OC(C)(C)C)c1[O-] ZINC000306015355 713794531 /nfs/dbraw/zinc/79/45/31/713794531.db2.gz KZEHKFDJXVRZLG-LLVKDONJSA-N 0 3 358.866 3.399 10 10 FGCEHN COc1ccc(N2CCN(CCC(=O)N[C@@H](C)c3ccccc3)CC2)cc1 ZINC000015513380 494358051 /nfs/dbraw/zinc/35/80/51/494358051.db2.gz WZRIEVHAADCKJP-SFHVURJKSA-N 0 3 367.493 3.085 10 10 FGCEHN CC(C)[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)C=[N+]=[N-] ZINC000575409245 505973626 /nfs/dbraw/zinc/97/36/26/505973626.db2.gz QOTWWTOOTPQYAW-FQEVSTJZSA-O 0 3 364.425 3.429 10 10 FGCEHN CN(C)C[C@@H](NC(=O)NCCCSc1nccs1)c1ccccc1 ZINC000151833825 704939921 /nfs/dbraw/zinc/93/99/21/704939921.db2.gz YQTMPVSRRKRUKV-OAHLLOKOSA-N 0 3 364.540 3.227 10 10 FGCEHN CCc1nccn1[C@@H]1CCCN(Cc2ccc(N3CCOCC3)cc2)C1 ZINC000122881478 495045981 /nfs/dbraw/zinc/04/59/81/495045981.db2.gz MVPXGQWUQMPMIV-HXUWFJFHSA-N 0 3 354.498 3.119 10 10 FGCEHN [N-]=[N+]=CC(=O)[C@@H]1CCCN1C(=O)OCC1c2ccccc2-c2ccccc21 ZINC000575337866 505964428 /nfs/dbraw/zinc/96/44/28/505964428.db2.gz MTESMPXCXLTXIY-IBGZPJMESA-N 0 3 362.409 3.279 10 10 FGCEHN [O-]c1ccc(Br)cc1C[N@@H+]1CC[C@@H](CNc2ccccn2)C1 ZINC000092812377 700441504 /nfs/dbraw/zinc/44/15/04/700441504.db2.gz MQOBAVDOJLBYRQ-ZDUSSCGKSA-N 0 3 362.271 3.484 10 10 FGCEHN [O-]c1ccc(Br)cc1C[N@H+]1CC[C@@H](CNc2ccccn2)C1 ZINC000092812377 700441506 /nfs/dbraw/zinc/44/15/06/700441506.db2.gz MQOBAVDOJLBYRQ-ZDUSSCGKSA-N 0 3 362.271 3.484 10 10 FGCEHN CCOc1cccc(CN2CCC[C@H](NC(=O)OC(C)(C)C)C2)c1O ZINC000154892502 705053915 /nfs/dbraw/zinc/05/39/15/705053915.db2.gz VLNXIVPKYZTWER-HNNXBMFYSA-N 0 3 350.459 3.280 10 10 FGCEHN Cc1cc(Br)cc(C[N@H+]2CC[C@@H](c3cnn(C)c3)C2)c1[O-] ZINC000180330805 495955124 /nfs/dbraw/zinc/95/51/24/495955124.db2.gz OIHZTTXDPCNLGF-GFCCVEGCSA-N 0 3 350.260 3.186 10 10 FGCEHN Cc1cc(Br)cc(C[N@@H+]2CC[C@@H](c3cnn(C)c3)C2)c1[O-] ZINC000180330805 495955127 /nfs/dbraw/zinc/95/51/27/495955127.db2.gz OIHZTTXDPCNLGF-GFCCVEGCSA-N 0 3 350.260 3.186 10 10 FGCEHN COc1cc(Cl)cc(C[NH2+]CC2CC(NC(=O)OC(C)(C)C)C2)c1[O-] ZINC000715077521 722415616 /nfs/dbraw/zinc/41/56/16/722415616.db2.gz SPLWEDJJBKCVFD-UHFFFAOYSA-N 0 3 370.877 3.447 10 10 FGCEHN COc1cc(Br)cc(CN2CCC(c3cc[nH]n3)CC2)c1O ZINC000092810705 494756169 /nfs/dbraw/zinc/75/61/69/494756169.db2.gz IQDAGOCSPUGLPE-UHFFFAOYSA-N 0 3 366.259 3.266 10 10 FGCEHN Cc1nn(C)c(C)c1[C@@H]1CCCN1Cc1ccc(N2CCOCC2)cc1 ZINC000122764407 495027660 /nfs/dbraw/zinc/02/76/60/495027660.db2.gz VFECXINTDKDPQK-FQEVSTJZSA-N 0 3 354.498 3.211 10 10 FGCEHN COc1cc([O-])c(C[N@@H+]2CCC[C@@H]2C[C@@H](O)c2ccccc2)cc1OC ZINC000245852002 497551176 /nfs/dbraw/zinc/55/11/76/497551176.db2.gz MPADAVJPXGOWGL-QZTJIDSGSA-N 0 3 357.450 3.498 10 10 FGCEHN COc1cc([O-])c(C[N@H+]2CCC[C@@H]2C[C@@H](O)c2ccccc2)cc1OC ZINC000245852002 497551177 /nfs/dbraw/zinc/55/11/77/497551177.db2.gz MPADAVJPXGOWGL-QZTJIDSGSA-N 0 3 357.450 3.498 10 10 FGCEHN COc1cc(Br)cc(CN2CC[C@@]3(O)CCCC[C@@H]3C2)c1O ZINC000093585200 700452485 /nfs/dbraw/zinc/45/24/85/700452485.db2.gz XELUGPNDLCRDKW-DYVFJYSZSA-N 0 3 370.287 3.290 10 10 FGCEHN CCC[C@@H](C(=O)N(CC)Cc1cc(Br)ccc1O)N(C)C ZINC000124438243 700719926 /nfs/dbraw/zinc/71/99/26/700719926.db2.gz PEYKBHWQCCIXAE-AWEZNQCLSA-N 0 3 357.292 3.234 10 10 FGCEHN COc1cc(CN2CCC[C@H](NC(=O)OC(C)(C)C)C2)c(O)cc1C ZINC000159917865 705238178 /nfs/dbraw/zinc/23/81/78/705238178.db2.gz COLJFNFIDORQQO-HNNXBMFYSA-N 0 3 350.459 3.198 10 10 FGCEHN CCn1cc(C2CCN(Cc3ccc(N4CCOCC4)cc3)CC2)cn1 ZINC000092809225 494755644 /nfs/dbraw/zinc/75/56/44/494755644.db2.gz BZVVTHXJRPLHIX-UHFFFAOYSA-N 0 3 354.498 3.119 10 10 FGCEHN Cc1nc(CN2CCCN(Cc3ccc(N4CCCCC4)cc3)CC2)no1 ZINC000127918964 495017837 /nfs/dbraw/zinc/01/78/37/495017837.db2.gz CGNOGDVFWGBWQG-UHFFFAOYSA-N 0 3 369.513 3.076 10 10 FGCEHN C[N@@H+](Cc1cc(F)ccc1[O-])C[C@@H](c1cccs1)N1CCOCC1 ZINC000180113227 705728222 /nfs/dbraw/zinc/72/82/22/705728222.db2.gz OCZRDZFOJKWLQG-INIZCTEOSA-N 0 3 350.459 3.098 10 10 FGCEHN C[N@H+](Cc1cc(F)ccc1[O-])C[C@@H](c1cccs1)N1CCOCC1 ZINC000180113227 705728224 /nfs/dbraw/zinc/72/82/24/705728224.db2.gz OCZRDZFOJKWLQG-INIZCTEOSA-N 0 3 350.459 3.098 10 10 FGCEHN CCc1nccn1[C@H]1CCCN(Cc2ccc(N3CCOCC3)cc2)C1 ZINC000122881693 495046339 /nfs/dbraw/zinc/04/63/39/495046339.db2.gz MVPXGQWUQMPMIV-FQEVSTJZSA-N 0 3 354.498 3.119 10 10 FGCEHN COc1ccc([O-])c(C[N@@H+]2CC[C@@H](CN(C)Cc3scnc3C)C2)c1 ZINC000190462385 497488844 /nfs/dbraw/zinc/48/88/44/497488844.db2.gz BWNAQVOHNVMJNI-HNNXBMFYSA-N 0 3 361.511 3.120 10 10 FGCEHN COc1ccc([O-])c(C[N@H+]2CC[C@@H](CN(C)Cc3scnc3C)C2)c1 ZINC000190462385 497488848 /nfs/dbraw/zinc/48/88/48/497488848.db2.gz BWNAQVOHNVMJNI-HNNXBMFYSA-N 0 3 361.511 3.120 10 10 FGCEHN CN1CCC[C@H](Cn2cnc3ccc(Oc4ccc(N)cc4)cc3c2=O)C1 ZINC000584656245 507435853 /nfs/dbraw/zinc/43/58/53/507435853.db2.gz FQPPDLDSNPAPNY-HNNXBMFYSA-N 0 3 364.449 3.113 10 10 FGCEHN CN(C)C[C@H](NC(=O)NCCCSc1nccs1)c1ccccc1 ZINC000151833742 704939825 /nfs/dbraw/zinc/93/98/25/704939825.db2.gz YQTMPVSRRKRUKV-HNNXBMFYSA-N 0 3 364.540 3.227 10 10 FGCEHN CCOc1ccc(O)c(CN2CCCN(Cc3csc(C)n3)CC2)c1 ZINC000157257305 496438951 /nfs/dbraw/zinc/43/89/51/496438951.db2.gz WGECUFNHSYPZTI-UHFFFAOYSA-N 0 3 361.511 3.264 10 10 FGCEHN CCOc1cccc(C[N@@H+]2CC[C@@H](CN(C)Cc3cccnc3)C2)c1[O-] ZINC000190474922 497495921 /nfs/dbraw/zinc/49/59/21/497495921.db2.gz UIRAZZZKOQUIRE-SFHVURJKSA-N 0 3 355.482 3.140 10 10 FGCEHN CCOc1cccc(C[N@H+]2CC[C@@H](CN(C)Cc3cccnc3)C2)c1[O-] ZINC000190474922 497495922 /nfs/dbraw/zinc/49/59/22/497495922.db2.gz UIRAZZZKOQUIRE-SFHVURJKSA-N 0 3 355.482 3.140 10 10 FGCEHN Cc1nccn1C[C@H]1CCC[N@@H+]1Cc1cc(Br)ccc1[O-] ZINC000180120159 705728714 /nfs/dbraw/zinc/72/87/14/705728714.db2.gz PDKYJUHFLZUVNP-OAHLLOKOSA-N 0 3 350.260 3.324 10 10 FGCEHN Cc1nccn1C[C@H]1CCC[N@H+]1Cc1cc(Br)ccc1[O-] ZINC000180120159 705728715 /nfs/dbraw/zinc/72/87/15/705728715.db2.gz PDKYJUHFLZUVNP-OAHLLOKOSA-N 0 3 350.260 3.324 10 10 FGCEHN COc1cc(Cl)cc(CN2CCC[C@H](Cc3noc(C)n3)C2)c1O ZINC000184687017 496493307 /nfs/dbraw/zinc/49/33/07/496493307.db2.gz AOSKXECFJUEOCW-GFCCVEGCSA-N 0 3 351.834 3.200 10 10 FGCEHN COc1cccc(C[N@@H+]2C[C@@H]3CC[C@H](NC(=O)OC(C)(C)C)[C@@H]3C2)c1[O-] ZINC000248632951 497064921 /nfs/dbraw/zinc/06/49/21/497064921.db2.gz PONSJOHAQMBTIP-IMJJTQAJSA-N 0 3 362.470 3.136 10 10 FGCEHN COc1cccc(C[N@H+]2C[C@@H]3CC[C@H](NC(=O)OC(C)(C)C)[C@@H]3C2)c1[O-] ZINC000248632951 497064927 /nfs/dbraw/zinc/06/49/27/497064927.db2.gz PONSJOHAQMBTIP-IMJJTQAJSA-N 0 3 362.470 3.136 10 10 FGCEHN C[N@@H+](Cc1ccccc1[O-])C[C@H](O)COc1cccc(Br)c1 ZINC000171937602 705401937 /nfs/dbraw/zinc/40/19/37/705401937.db2.gz NJQTVUHAGOEBPN-HNNXBMFYSA-N 0 3 366.255 3.026 10 10 FGCEHN C[N@H+](Cc1ccccc1[O-])C[C@H](O)COc1cccc(Br)c1 ZINC000171937602 705401939 /nfs/dbraw/zinc/40/19/39/705401939.db2.gz NJQTVUHAGOEBPN-HNNXBMFYSA-N 0 3 366.255 3.026 10 10 FGCEHN [O-]c1cc(OCc2ccccc2)ccc1C[N@@H+]1CCC[C@H](n2cncn2)C1 ZINC000183049666 495813611 /nfs/dbraw/zinc/81/36/11/495813611.db2.gz CKJNNPBPXGZIRQ-IBGZPJMESA-N 0 3 364.449 3.400 10 10 FGCEHN [O-]c1cc(OCc2ccccc2)ccc1C[N@H+]1CCC[C@H](n2cncn2)C1 ZINC000183049666 495813614 /nfs/dbraw/zinc/81/36/14/495813614.db2.gz CKJNNPBPXGZIRQ-IBGZPJMESA-N 0 3 364.449 3.400 10 10 FGCEHN CCOc1ccc(O)c(CN2CCC[C@H]2CNC(=O)OC(C)(C)C)c1 ZINC000093757770 700454224 /nfs/dbraw/zinc/45/42/24/700454224.db2.gz OLXLUSGTRIEZEA-HNNXBMFYSA-N 0 3 350.459 3.280 10 10 FGCEHN COc1ccc(N2CCN(CCC(=O)N[C@H](C)c3ccccc3)CC2)cc1 ZINC000015513384 494357823 /nfs/dbraw/zinc/35/78/23/494357823.db2.gz WZRIEVHAADCKJP-GOSISDBHSA-N 0 3 367.493 3.085 10 10 FGCEHN Fc1cc(CN[C@H]2CCCO[C@@H]2c2ccncc2)ccc1N1CCOCC1 ZINC000328640205 498884641 /nfs/dbraw/zinc/88/46/41/498884641.db2.gz PVNRMVCTQTYCSY-PZJWPPBQSA-N 0 3 371.456 3.067 10 10 FGCEHN COc1cc(C)cc(CN2CCC[C@H](NC(=O)OC(C)(C)C)C2)c1O ZINC000164196636 705326193 /nfs/dbraw/zinc/32/61/93/705326193.db2.gz BFDKXJPURHERRC-HNNXBMFYSA-N 0 3 350.459 3.198 10 10 FGCEHN CSc1ccc(NCc2ccc(N3CCN(CC4CC4)CC3)cc2)nn1 ZINC000091675143 494642981 /nfs/dbraw/zinc/64/29/81/494642981.db2.gz OAXNSMYGIJSJKB-UHFFFAOYSA-N 0 3 369.538 3.343 10 10 FGCEHN COc1cc(Cl)cc(C[N@@H+]2CCC[C@@H](Cn3nc(C)nc3C)C2)c1[O-] ZINC000184690718 496494462 /nfs/dbraw/zinc/49/44/62/496494462.db2.gz QINOQUWPAFSHPG-CQSZACIVSA-N 0 3 364.877 3.175 10 10 FGCEHN COc1cc(Cl)cc(C[N@H+]2CCC[C@@H](Cn3nc(C)nc3C)C2)c1[O-] ZINC000184690718 496494463 /nfs/dbraw/zinc/49/44/63/496494463.db2.gz QINOQUWPAFSHPG-CQSZACIVSA-N 0 3 364.877 3.175 10 10 FGCEHN COc1cccc(C[N@@H+]2C[C@@H]3CC[C@@H](NC(=O)OC(C)(C)C)[C@@H]3C2)c1[O-] ZINC000248632954 497065403 /nfs/dbraw/zinc/06/54/03/497065403.db2.gz PONSJOHAQMBTIP-NUEKZKHPSA-N 0 3 362.470 3.136 10 10 FGCEHN COc1cccc(C[N@H+]2C[C@@H]3CC[C@@H](NC(=O)OC(C)(C)C)[C@@H]3C2)c1[O-] ZINC000248632954 497065406 /nfs/dbraw/zinc/06/54/06/497065406.db2.gz PONSJOHAQMBTIP-NUEKZKHPSA-N 0 3 362.470 3.136 10 10 FGCEHN CCO[C@H]1C[C@H]([NH2+]Cc2cc(Cl)cc(OC)c2[O-])C12CCOCC2 ZINC000186455315 496004561 /nfs/dbraw/zinc/00/45/61/496004561.db2.gz YGEYKVSNKCVJQQ-HOTGVXAUSA-N 0 3 355.862 3.118 10 10 FGCEHN [O-]c1ccc(Br)cc1C[N@@H+]1CC[C@H](CNc2ccccn2)C1 ZINC000092812378 700441464 /nfs/dbraw/zinc/44/14/64/700441464.db2.gz MQOBAVDOJLBYRQ-CYBMUJFWSA-N 0 3 362.271 3.484 10 10 FGCEHN [O-]c1ccc(Br)cc1C[N@H+]1CC[C@H](CNc2ccccn2)C1 ZINC000092812378 700441465 /nfs/dbraw/zinc/44/14/65/700441465.db2.gz MQOBAVDOJLBYRQ-CYBMUJFWSA-N 0 3 362.271 3.484 10 10 FGCEHN COc1cc(Br)cc(CN2CC[C@]3(O)CCCC[C@@H]3C2)c1O ZINC000093585198 700452561 /nfs/dbraw/zinc/45/25/61/700452561.db2.gz XELUGPNDLCRDKW-CXAGYDPISA-N 0 3 370.287 3.290 10 10 FGCEHN CCCn1cc(CN2CCCN(Cc3cccc(OCC)c3O)CC2)cn1 ZINC000121668985 494834642 /nfs/dbraw/zinc/83/46/42/494834642.db2.gz IEOHJHLNDUQBCJ-UHFFFAOYSA-N 0 3 372.513 3.105 10 10 FGCEHN CCOc1ccc(O)c(CN2CCC[C@H](NC(=O)OC(C)(C)C)C2)c1 ZINC000154905559 705054180 /nfs/dbraw/zinc/05/41/80/705054180.db2.gz RRJFIIKBWLMGDC-HNNXBMFYSA-N 0 3 350.459 3.280 10 10 FGCEHN Cc1nccn1C[C@@H]1CCC[N@@H+]1Cc1cc(Br)ccc1[O-] ZINC000180120137 705728694 /nfs/dbraw/zinc/72/86/94/705728694.db2.gz PDKYJUHFLZUVNP-HNNXBMFYSA-N 0 3 350.260 3.324 10 10 FGCEHN Cc1nccn1C[C@@H]1CCC[N@H+]1Cc1cc(Br)ccc1[O-] ZINC000180120137 705728697 /nfs/dbraw/zinc/72/86/97/705728697.db2.gz PDKYJUHFLZUVNP-HNNXBMFYSA-N 0 3 350.260 3.324 10 10 FGCEHN