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)c1ccc([C@H](CNC(=O)c2cc3ccccc3oc2=O)N(C)C)cc1 ZINC000005097750 204111607 /nfs/dbraw/zinc/11/16/07/204111607.db2.gz OMIIJLPRGQLHTH-IBGZPJMESA-N 0 3 379.460 2.892 50 10 GFCAHN COc1ccc(N2CCN(C(=O)CCN3CCc4ccccc4C3)CC2)cc1 ZINC000032776700 570799091 /nfs/dbraw/zinc/79/90/91/570799091.db2.gz ZRJZZKFBSBEZOZ-UHFFFAOYSA-N 0 3 379.504 2.792 50 10 GFCAHN CCN1C(=O)C(=Cc2cc(C)n(-c3ccncc3)c2C)C(=O)N(CC)C1=S ZINC000002351915 570283940 /nfs/dbraw/zinc/28/39/40/570283940.db2.gz NPRXKJUEPWBOJX-UHFFFAOYSA-N 0 3 382.489 2.868 50 10 GFCAHN COc1ccc(N2CCN([C@H]3CCCN(C(=O)CSC(C)C)C3)CC2)cc1 ZINC000072150553 136167064 /nfs/dbraw/zinc/16/70/64/136167064.db2.gz WXUUFJAKBOKDPR-IBGZPJMESA-N 0 3 391.581 2.950 50 10 GFCAHN CN(C)[C@@H](CNC(=O)C(=O)Nc1ccccc1F)c1ccc2c(c1)CCCN2C ZINC000013008611 536125073 /nfs/dbraw/zinc/12/50/73/536125073.db2.gz XUKUOPIKZMGPIQ-FQEVSTJZSA-N 0 3 398.482 2.566 50 10 GFCAHN COc1ccc(O)c(CN2CCN(CCCc3ccccc3)[C@@H](CCO)C2)c1 ZINC000023374570 570358287 /nfs/dbraw/zinc/35/82/87/570358287.db2.gz HQVPQNFWKWUNCD-NRFANRHFSA-N 0 3 384.520 2.902 50 10 GFCAHN Cc1[nH]ncc1CNC(=O)NC[C@H]1CCN(c2ccc(OC(F)(F)F)cc2)C1 ZINC000371518579 570709096 /nfs/dbraw/zinc/70/90/96/570709096.db2.gz ZFMZDOSEGYWFAT-CYBMUJFWSA-N 0 3 397.401 2.942 50 10 GFCAHN CN(C)[C@@H](CNC(=O)C(=O)Nc1cccc(F)c1)c1ccc2c(c1)CCCN2C ZINC000013008633 536125005 /nfs/dbraw/zinc/12/50/05/536125005.db2.gz BMSZPCMDORQPDO-FQEVSTJZSA-N 0 3 398.482 2.566 50 10 GFCAHN CCC(=O)N[C@@H](c1nnc2n1CCN(Cc1ccc(N(C)C)cc1)CC2)C(C)C ZINC000012149641 204377566 /nfs/dbraw/zinc/37/75/66/204377566.db2.gz JWNOTTYOGGJHAY-OAQYLSRUSA-N 0 3 398.555 2.626 50 10 GFCAHN CN(C)c1ccc([C@@H](CNC(=O)C(=O)Nc2ccccc2Cl)N(C)C)cc1 ZINC000004330398 570573515 /nfs/dbraw/zinc/57/35/15/570573515.db2.gz PFHSPABNZZZWHZ-GOSISDBHSA-N 0 3 388.899 2.764 50 10 GFCAHN CN1CCN(c2ccc(CN3CCC[C@H]3c3ccc(C(N)=O)s3)cc2)CC1 ZINC000019228720 207108822 /nfs/dbraw/zinc/10/88/22/207108822.db2.gz GGXATKZRYDYOSQ-SFHVURJKSA-N 0 3 384.549 2.936 50 10 GFCAHN COc1cccc(CN2CCN(CCCc3ccccc3)[C@@H](CCO)C2)c1O ZINC000020774054 207213857 /nfs/dbraw/zinc/21/38/57/207213857.db2.gz YKNWZOKVVDBCIJ-NRFANRHFSA-N 0 3 384.520 2.902 50 10 GFCAHN COc1ccc(N2CCN(Cc3c(C)n(C)n(-c4ccccc4)c3=O)CC2)cc1 ZINC000023281446 570538572 /nfs/dbraw/zinc/53/85/72/570538572.db2.gz DBKAPJRMSSPVHM-UHFFFAOYSA-N 0 3 392.503 2.815 50 10 GFCAHN CN(C)CCCNc1cc(N(C)CCO)c2noc3c2c1C(=O)c1ccccc1-3 ZINC000006738033 570562529 /nfs/dbraw/zinc/56/25/29/570562529.db2.gz AARHBONBPGXIQL-UHFFFAOYSA-N 0 3 394.475 2.831 50 10 GFCAHN Cc1ccccc1NC(=O)C(=O)NC[C@H](c1ccc2c(c1)CCCN2C)N(C)C ZINC000009135447 206308240 /nfs/dbraw/zinc/30/82/40/206308240.db2.gz RUNBCUSOGWZIRI-OAQYLSRUSA-N 0 3 394.519 2.735 50 10 GFCAHN CN(C)c1ccc(CN2CCC[C@@H](n3cc(C(=O)N4CCCCC4)nn3)C2)cc1 ZINC000014980561 207039446 /nfs/dbraw/zinc/03/94/46/207039446.db2.gz JVKNLZDDMVVQPO-HXUWFJFHSA-N 0 3 396.539 2.807 50 10 GFCAHN CCOc1ccc(NC(=O)C(=O)NC[C@@H](c2ccc(N(C)C)cc2)N(C)C)cc1 ZINC000004330425 570573357 /nfs/dbraw/zinc/57/33/57/570573357.db2.gz MTGGZIUNDXHQGZ-FQEVSTJZSA-N 0 3 398.507 2.509 50 10 GFCAHN CCCS(=O)(=O)NC1CC[NH+](Cc2c([O-])ccc3ccc(OC)cc32)CC1 ZINC000047272312 570952335 /nfs/dbraw/zinc/95/23/35/570952335.db2.gz NFVIKFMAHBWWRM-UHFFFAOYSA-N 0 3 392.521 2.848 50 10 GFCAHN Cc1cccc(NC(=O)C(=O)NC[C@H](c2ccc3c(c2)CCCN3C)N(C)C)c1 ZINC000013008546 136200684 /nfs/dbraw/zinc/20/06/84/136200684.db2.gz JURRHDSDLGLVNC-OAQYLSRUSA-N 0 3 394.519 2.735 50 10 GFCAHN CCN(CC)c1ccc(CN2CCC(C(=O)N3CCN(CC)CC3)CC2)cc1 ZINC000004676955 570823709 /nfs/dbraw/zinc/82/37/09/570823709.db2.gz SPEQATPJICEGEO-UHFFFAOYSA-N 0 3 386.584 2.909 50 10 GFCAHN Cc1ccc(NC(=O)C(=O)NC[C@@H](c2ccc3c(c2)CCCN3C)N(C)C)cc1 ZINC000013008530 136200804 /nfs/dbraw/zinc/20/08/04/136200804.db2.gz DCOYIMDJTGZKIM-NRFANRHFSA-N 0 3 394.519 2.735 50 10 GFCAHN COc1ccc(N2CCC(N3C[C@H]4CC[C@@H](C3)C(=O)N4CC3CC3)CC2)cc1 ZINC000095359630 536669572 /nfs/dbraw/zinc/66/95/72/536669572.db2.gz NOORGNGTRIOPJI-GHTZIAJQSA-N 0 3 383.536 2.997 50 10 GFCAHN O=C(C1CC[NH+](Cc2ccccc2[O-])CC1)N1CCN(Cc2ccccc2)CC1 ZINC000004679594 570825927 /nfs/dbraw/zinc/82/59/27/570825927.db2.gz UBLSTMJEOPPESL-UHFFFAOYSA-N 0 3 393.531 2.949 50 10 GFCAHN CN(C)CCOC(=O)CCN1C(=O)/C(=C\c2ccc(F)cc2)SC1=S ZINC000004839239 206560775 /nfs/dbraw/zinc/56/07/75/206560775.db2.gz PUGAVPFRIVQGLM-SDNWHVSQSA-N 0 3 382.482 2.522 50 10 GFCAHN Cc1cccc(C)c1NC(=O)C(=O)NC[C@H](c1ccc2c(c1)CCN2C)N(C)C ZINC000008963976 208700053 /nfs/dbraw/zinc/70/00/53/208700053.db2.gz VGLXTKRZDZGGIX-HXUWFJFHSA-N 0 3 394.519 2.653 50 10 GFCAHN CN(C)[C@@H](CNC(=O)C(=O)Nc1ccc(F)cc1)c1ccc2c(c1)CCCN2C ZINC000013008629 536124110 /nfs/dbraw/zinc/12/41/10/536124110.db2.gz UVPKBWHGQDRUND-FQEVSTJZSA-N 0 3 398.482 2.566 50 10 GFCAHN [O-]c1ccc2ccncc2c1C[NH+]1CCN(Cc2nnc3n2CCCCC3)CC1 ZINC000032888229 570885401 /nfs/dbraw/zinc/88/54/01/570885401.db2.gz XINOSXLKUZCYHN-UHFFFAOYSA-N 0 3 392.507 2.576 50 10 GFCAHN Cc1cccc(C)c1NC(=O)C(=O)NC[C@@H](c1ccc(N(C)C)cc1)N(C)C ZINC000005340501 570557140 /nfs/dbraw/zinc/55/71/40/570557140.db2.gz MZWNIOUGZHKMAN-IBGZPJMESA-N 0 3 382.508 2.727 50 10 GFCAHN CCc1ccc(NC(=O)C(=O)NC[C@H](c2ccc(N(C)C)cc2)N(C)C)cc1 ZINC000004330379 570573481 /nfs/dbraw/zinc/57/34/81/570573481.db2.gz OLSZOSLKASIFCO-HXUWFJFHSA-N 0 3 382.508 2.673 50 10 GFCAHN Cc1ccc(NC(=O)C(=O)NC[C@@H](c2ccc(N(C)C)cc2)N(C)C)cc1C ZINC000004330404 570573522 /nfs/dbraw/zinc/57/35/22/570573522.db2.gz GXFLUCTZBCSKEC-FQEVSTJZSA-N 0 3 382.508 2.727 50 10 GFCAHN CCn1cc(CN2CCC[C@H](N3CCN(c4ccc(OC)cc4)CC3)C2)cn1 ZINC000020453732 210335659 /nfs/dbraw/zinc/33/56/59/210335659.db2.gz CSXKXYJTKZALFF-NRFANRHFSA-N 0 3 383.540 2.698 50 10 GFCAHN CCOc1ccc(NC(=O)C(=O)NC[C@H](c2ccc(N(C)C)cc2)N(C)C)cc1 ZINC000004330428 570573801 /nfs/dbraw/zinc/57/38/01/570573801.db2.gz MTGGZIUNDXHQGZ-HXUWFJFHSA-N 0 3 398.507 2.509 50 10 GFCAHN Cc1ccc(NC(=O)C(=O)NC[C@H](c2ccc3c(c2)CCN3C)N(C)C)cc1C ZINC000008963998 211599785 /nfs/dbraw/zinc/59/97/85/211599785.db2.gz SHLQGGUEPQQCPL-OAQYLSRUSA-N 0 3 394.519 2.653 50 10 GFCAHN CN(C)[C@H](CNC(=O)C(=O)Nc1cccc(F)c1)c1ccc2c(c1)CCCN2C ZINC000013008635 136200688 /nfs/dbraw/zinc/20/06/88/136200688.db2.gz BMSZPCMDORQPDO-HXUWFJFHSA-N 0 3 398.482 2.566 50 10 GFCAHN COc1ccc(N2CCN([C@@H]3CCCN(Cc4ccc(CO)o4)C3)CC2)cc1 ZINC000023373301 570357884 /nfs/dbraw/zinc/35/78/84/570357884.db2.gz PHBPXEPLKGROMF-LJQANCHMSA-N 0 3 385.508 2.567 50 10 GFCAHN Cc1cccc(C)c1NC(=O)C(=O)NC[C@H](c1ccc(N(C)C)cc1)N(C)C ZINC000005340506 570556918 /nfs/dbraw/zinc/55/69/18/570556918.db2.gz MZWNIOUGZHKMAN-LJQANCHMSA-N 0 3 382.508 2.727 50 10 GFCAHN CCOc1ccccc1NC(=O)C(=O)NC[C@@H](c1ccc(N(C)C)cc1)N(C)C ZINC000004330478 570574658 /nfs/dbraw/zinc/57/46/58/570574658.db2.gz QWQAZOAQBQUPGY-IBGZPJMESA-N 0 3 398.507 2.509 50 10 GFCAHN OCC1CCN(c2ncc3c(n2)CCC[C@@H]3NCc2ccc3c(c2)CCO3)CC1 ZINC000011813336 570583375 /nfs/dbraw/zinc/58/33/75/570583375.db2.gz RXXYAPKBZXPALY-FQEVSTJZSA-N 0 3 394.519 2.787 50 10 GFCAHN COc1ccc(N2CCN(C(=O)CCN3CCc4sccc4C3)CC2)cc1 ZINC000032776789 570799149 /nfs/dbraw/zinc/79/91/49/570799149.db2.gz JCJHAKPGXPWDDZ-UHFFFAOYSA-N 0 3 385.533 2.854 50 10 GFCAHN CCc1ccc(/C=C2/SC(=S)N(CCC(=O)OCCN(C)C)C2=O)cc1 ZINC000002951820 209399658 /nfs/dbraw/zinc/39/96/58/209399658.db2.gz VRSIVSOELLXLLB-DTQAZKPQSA-N 0 3 392.546 2.945 50 10 GFCAHN COc1ccc(/C=C2/SC(=O)N(CC(=O)OCCN(C)C)C2=S)cc1 ZINC000016873064 551112522 /nfs/dbraw/zinc/11/25/22/551112522.db2.gz XMSMOXHKSOTNSX-GXDHUFHOSA-N 0 3 380.491 2.637 50 10 GFCAHN CN(C)CCNc1cc(N2CCOCC2)c2noc3c2c1C(=O)c1ccccc1-3 ZINC000004961920 570383446 /nfs/dbraw/zinc/38/34/46/570383446.db2.gz QLNDYJMNWAIJGM-UHFFFAOYSA-N 0 3 392.459 2.849 50 10 GFCAHN CN(C)c1ccc([C@H](CNC(=O)C(=O)Nc2ccccc2Cl)N(C)C)cc1 ZINC000004330402 570573438 /nfs/dbraw/zinc/57/34/38/570573438.db2.gz PFHSPABNZZZWHZ-SFHVURJKSA-N 0 3 388.899 2.764 50 10 GFCAHN COc1ccc(N2CCN(C(=O)[C@H]3CCCN(c4ccncc4)C3)CC2)cc1 ZINC000021707288 210389795 /nfs/dbraw/zinc/38/97/95/210389795.db2.gz OXCYLGCQTQSHEG-SFHVURJKSA-N 0 3 380.492 2.655 50 10 GFCAHN COc1ccc(O)c(CN2CCN(CCCc3ccccc3)[C@H](CCO)C2)c1 ZINC000036379415 570564047 /nfs/dbraw/zinc/56/40/47/570564047.db2.gz HQVPQNFWKWUNCD-OAQYLSRUSA-N 0 3 384.520 2.902 50 10 GFCAHN COc1cccc(CN2CCN(CCCc3ccccc3)[C@H](CCO)C2)c1O ZINC000036379414 570564129 /nfs/dbraw/zinc/56/41/29/570564129.db2.gz YKNWZOKVVDBCIJ-OAQYLSRUSA-N 0 3 384.520 2.902 50 10 GFCAHN CCc1ccc(NC(=O)C(=O)NC[C@@H](c2ccc(N(C)C)cc2)N(C)C)cc1 ZINC000004330377 570573420 /nfs/dbraw/zinc/57/34/20/570573420.db2.gz OLSZOSLKASIFCO-FQEVSTJZSA-N 0 3 382.508 2.673 50 10 GFCAHN Cc1ccc(C)c(NC(=O)C(=O)NC[C@H](c2ccc(N(C)C)cc2)N(C)C)c1 ZINC000004330416 570573469 /nfs/dbraw/zinc/57/34/69/570573469.db2.gz VGTOOHSPDHRRSA-HXUWFJFHSA-N 0 3 382.508 2.727 50 10 GFCAHN O=C(C1CCN(Cc2cc3c(cc2O)OCO3)CC1)N1CCc2ccccc2C1 ZINC000012984014 210040710 /nfs/dbraw/zinc/04/07/10/210040710.db2.gz AHYWBLQNIVQHQL-UHFFFAOYSA-N 0 3 394.471 2.918 50 10 GFCAHN CN(C)CCOC(=O)CCCN1C(=O)/C(=C/c2ccccc2)SC1=S ZINC000002239754 209352816 /nfs/dbraw/zinc/35/28/16/209352816.db2.gz JBQPNBJHWUEOEE-SQFISAMPSA-N 0 3 378.519 2.773 50 10 GFCAHN Cc1ccc(NC(=O)C(=O)NC[C@H](c2ccc(N(C)C)cc2)N(C)C)cc1F ZINC000004330453 570574769 /nfs/dbraw/zinc/57/47/69/570574769.db2.gz JJHUJRIHCBRCPQ-LJQANCHMSA-N 0 3 386.471 2.558 50 10 GFCAHN CCOc1cccc(CN2CCN(CCc3ccccc3)[C@H](CCO)C2)c1O ZINC000038145417 570578733 /nfs/dbraw/zinc/57/87/33/570578733.db2.gz HHZNTKHCALSYGC-OAQYLSRUSA-N 0 3 384.520 2.902 50 10 GFCAHN CN(C)[C@H](CNC(=O)C(=O)Nc1ccccc1F)c1ccc2c(c1)CCCN2C ZINC000013008613 136200715 /nfs/dbraw/zinc/20/07/15/136200715.db2.gz XUKUOPIKZMGPIQ-HXUWFJFHSA-N 0 3 398.482 2.566 50 10 GFCAHN Cc1ccc(NC(=O)C(=O)NC[C@@H](c2ccc3c(c2)CCN3C)N(C)C)cc1C ZINC000008963997 221065287 /nfs/dbraw/zinc/06/52/87/221065287.db2.gz SHLQGGUEPQQCPL-NRFANRHFSA-N 0 3 394.519 2.653 50 10 GFCAHN CN(C)[C@H](CNC(=O)C(=O)Nc1ccc(F)cc1)c1ccc2c(c1)CCCN2C ZINC000013008631 136200669 /nfs/dbraw/zinc/20/06/69/136200669.db2.gz UVPKBWHGQDRUND-HXUWFJFHSA-N 0 3 398.482 2.566 50 10 GFCAHN Cc1cccc(NC(=O)C(=O)NC[C@H](c2ccc(N(C)C)cc2)N(C)C)c1C ZINC000004330391 570573485 /nfs/dbraw/zinc/57/34/85/570573485.db2.gz WNFACUNZUPVOKU-HXUWFJFHSA-N 0 3 382.508 2.727 50 10 GFCAHN CN(C)[C@@H](CNC(=O)c1cc2ccccc2oc1=O)c1ccc2c(c1)CCN2C ZINC000008963102 221065941 /nfs/dbraw/zinc/06/59/41/221065941.db2.gz BQCOHCIVOVNPEQ-FQEVSTJZSA-N 0 3 391.471 2.818 50 10 GFCAHN COc1ccc(C[N@H+]2CCc3nnc(CCc4ccccc4)n3CC2)c([O-])c1 ZINC000019882871 570227705 /nfs/dbraw/zinc/22/77/05/570227705.db2.gz UTRSIPYEKSQUKC-UHFFFAOYSA-N 0 3 378.476 2.836 50 10 GFCAHN COc1ccc(C[N@@H+]2CCc3nnc(CCc4ccccc4)n3CC2)c([O-])c1 ZINC000019882871 570227709 /nfs/dbraw/zinc/22/77/09/570227709.db2.gz UTRSIPYEKSQUKC-UHFFFAOYSA-N 0 3 378.476 2.836 50 10 GFCAHN CN(C)c1ccc([C@@H](CNC(=O)C(=O)Nc2ccc(Cl)cc2)N(C)C)cc1 ZINC000004330342 570573386 /nfs/dbraw/zinc/57/33/86/570573386.db2.gz BCCFWAHPHHIFAK-GOSISDBHSA-N 0 3 388.899 2.764 50 10 GFCAHN Cc1cccc(NC(=O)C(=O)NC[C@@H](c2ccc3c(c2)CCCN3C)N(C)C)c1 ZINC000013008544 136200759 /nfs/dbraw/zinc/20/07/59/136200759.db2.gz JURRHDSDLGLVNC-NRFANRHFSA-N 0 3 394.519 2.735 50 10 GFCAHN CCc1ccc(NC(=O)C(=O)NC[C@@H](c2ccc3c(c2)CCN3C)N(C)C)cc1 ZINC000008963945 221065182 /nfs/dbraw/zinc/06/51/82/221065182.db2.gz UCTNLSCDKDWKSA-NRFANRHFSA-N 0 3 394.519 2.599 50 10 GFCAHN COc1ccc(N2CCN([C@H]3CCCN(Cc4ccc(CO)o4)C3)CC2)cc1 ZINC000023373304 570357922 /nfs/dbraw/zinc/35/79/22/570357922.db2.gz PHBPXEPLKGROMF-IBGZPJMESA-N 0 3 385.508 2.567 50 10 GFCAHN COc1cccc(C[NH+]2CCC(C(=O)N(CCO)Cc3ccccc3)CC2)c1[O-] ZINC000000795490 570223894 /nfs/dbraw/zinc/22/38/94/570223894.db2.gz IPKPYIDPQWITHA-UHFFFAOYSA-N 0 3 398.503 2.634 50 10 GFCAHN Cc1ccc(NC(=O)C(=O)NC[C@@H](c2ccc(N(C)C)cc2)N(C)C)c(C)c1 ZINC000004330410 570573407 /nfs/dbraw/zinc/57/34/07/570573407.db2.gz RDSMSLIVWABWJF-FQEVSTJZSA-N 0 3 382.508 2.727 50 10 GFCAHN O=C1[C@H]2CC[C@H](CN(C3CCN(c4ccc5c(c4)OCO5)CC3)C2)N1CC1CC1 ZINC000095370313 136178493 /nfs/dbraw/zinc/17/84/93/136178493.db2.gz PCRJNRXVAXFWAH-FXAWDEMLSA-N 0 3 397.519 2.717 50 10 GFCAHN COCCSc1nnc(C2CC[NH+](Cc3cccc(OC)c3[O-])CC2)n1C ZINC000014988033 570870195 /nfs/dbraw/zinc/87/01/95/570870195.db2.gz NDKOPQTXEMSOQS-UHFFFAOYSA-N 0 3 392.525 2.647 50 10 GFCAHN COCCSc1nnc(C2CCN(Cc3cccc(OC)c3O)CC2)n1C ZINC000014988033 570870196 /nfs/dbraw/zinc/87/01/96/570870196.db2.gz NDKOPQTXEMSOQS-UHFFFAOYSA-N 0 3 392.525 2.647 50 10 GFCAHN Cc1ccc(NC(=O)C(=O)NC[C@H](c2ccc(N(C)C)cc2)N(C)C)cc1C ZINC000004330408 570573379 /nfs/dbraw/zinc/57/33/79/570573379.db2.gz GXFLUCTZBCSKEC-HXUWFJFHSA-N 0 3 382.508 2.727 50 10 GFCAHN Cc1cc(C)cc(NC(=O)C(=O)NC[C@@H](c2ccc(N(C)C)cc2)N(C)C)c1 ZINC000004330361 570573529 /nfs/dbraw/zinc/57/35/29/570573529.db2.gz SWQFNNSCLXELNL-FQEVSTJZSA-N 0 3 382.508 2.727 50 10 GFCAHN CN(C)CCOC(=O)CCCN1C(=O)/C(=C\c2cccs2)SC1=S ZINC000005555142 204140097 /nfs/dbraw/zinc/14/00/97/204140097.db2.gz VGILNAVAMRIRBY-ACCUITESSA-N 0 3 384.548 2.834 50 10 GFCAHN CCn1cc(CN2CCC[C@@H](N3CCN(c4ccc(OC)cc4)CC3)C2)cn1 ZINC000020453730 570258191 /nfs/dbraw/zinc/25/81/91/570258191.db2.gz CSXKXYJTKZALFF-OAQYLSRUSA-N 0 3 383.540 2.698 50 10 GFCAHN CN(C)c1ccc([C@H](CNC(=O)C(=O)Nc2ccc(Cl)cc2)N(C)C)cc1 ZINC000004330344 570573368 /nfs/dbraw/zinc/57/33/68/570573368.db2.gz BCCFWAHPHHIFAK-SFHVURJKSA-N 0 3 388.899 2.764 50 10 GFCAHN CCOc1ccccc1NC(=O)C(=O)NC[C@H](c1ccc(N(C)C)cc1)N(C)C ZINC000004330481 570574695 /nfs/dbraw/zinc/57/46/95/570574695.db2.gz QWQAZOAQBQUPGY-LJQANCHMSA-N 0 3 398.507 2.509 50 10 GFCAHN CCN(CC)C(=O)[C@@H]1C[C@@H]([NH2+]Cc2ccccc2[O-])CN1Cc1ccccc1 ZINC000023362749 207275412 /nfs/dbraw/zinc/27/54/12/207275412.db2.gz CMZWOCSXRCAIHJ-RTWAWAEBSA-N 0 3 381.520 2.993 50 10 GFCAHN COc1ccc(N2CCN([C@@H]3CCCN(Cc4cnn(C)c4C)C3)CC2)cc1 ZINC000022914428 207263329 /nfs/dbraw/zinc/26/33/29/207263329.db2.gz OWACDPQMCFBINS-OAQYLSRUSA-N 0 3 383.540 2.524 50 10 GFCAHN COc1ccc(CNC(=O)C2CC[NH+](Cc3cccc(OC)c3[O-])CC2)cc1 ZINC000015855974 221348214 /nfs/dbraw/zinc/34/82/14/221348214.db2.gz PDNWQMXMCKZTMV-UHFFFAOYSA-N 0 3 384.476 2.938 50 10 GFCAHN CN(C)c1ccc(CN2CCC[C@H](n3cc(C(=O)N4CCCCC4)nn3)C2)cc1 ZINC000014980564 207037942 /nfs/dbraw/zinc/03/79/42/207037942.db2.gz JVKNLZDDMVVQPO-FQEVSTJZSA-N 0 3 396.539 2.807 50 10 GFCAHN CCc1ccc(/C=C2\SC(=S)N(CCC(=O)OCCN(C)C)C2=O)cc1 ZINC000015746512 207060013 /nfs/dbraw/zinc/06/00/13/207060013.db2.gz VRSIVSOELLXLLB-SSZFMOIBSA-N 0 3 392.546 2.945 50 10 GFCAHN CN(C)c1ccc([C@H](CNC(=O)C(=O)Nc2cccc(Cl)c2)N(C)C)cc1 ZINC000004330355 570573505 /nfs/dbraw/zinc/57/35/05/570573505.db2.gz FENRCNVNHRNXDQ-SFHVURJKSA-N 0 3 388.899 2.764 50 10 GFCAHN C[N@H+](CCc1ccccn1)[C@@H]1CCN(Cc2cc(Cl)ccc2[O-])C[C@H]1O ZINC000011821562 570586280 /nfs/dbraw/zinc/58/62/80/570586280.db2.gz QKVDUQALPQSUHX-UYAOXDASSA-N 0 3 375.900 2.550 50 10 GFCAHN C[N@@H+](CCc1ccccn1)[C@@H]1CCN(Cc2cc(Cl)ccc2[O-])C[C@H]1O ZINC000011821562 570586283 /nfs/dbraw/zinc/58/62/83/570586283.db2.gz QKVDUQALPQSUHX-UYAOXDASSA-N 0 3 375.900 2.550 50 10 GFCAHN CCOc1cccc(CN2CCN(CCc3ccccc3)[C@@H](CCO)C2)c1O ZINC000019224380 210232737 /nfs/dbraw/zinc/23/27/37/210232737.db2.gz HHZNTKHCALSYGC-NRFANRHFSA-N 0 3 384.520 2.902 50 10 GFCAHN COc1ccc(CCNC(=O)C2CC[NH+](Cc3ccccc3[O-])CC2)cc1OC ZINC000000795467 209264605 /nfs/dbraw/zinc/26/46/05/209264605.db2.gz PAVWGIWCNAOXOQ-UHFFFAOYSA-N 0 3 398.503 2.980 50 10 GFCAHN COc1cccc(-c2ccc([O-])c(C[NH+]3CCN(c4ncccn4)CC3)c2)n1 ZINC000020118505 210317990 /nfs/dbraw/zinc/31/79/90/210317990.db2.gz DUABQVTVEOTIJX-UHFFFAOYSA-N 0 3 377.448 2.575 50 10 GFCAHN COc1ccc(N2CCN(C(=O)C3CCN(c4ccncc4)CC3)CC2)cc1 ZINC000033128984 570818124 /nfs/dbraw/zinc/81/81/24/570818124.db2.gz ROAWHOPBQRIVKC-UHFFFAOYSA-N 0 3 380.492 2.655 50 10 GFCAHN OCC1CCN(c2ncc3c(n2)CCC[C@H]3NCc2ccc3c(c2)CCO3)CC1 ZINC000011813335 570583537 /nfs/dbraw/zinc/58/35/37/570583537.db2.gz RXXYAPKBZXPALY-HXUWFJFHSA-N 0 3 394.519 2.787 50 10 GFCAHN CN(C)c1ccc([C@@H](CNC(=O)C(=O)Nc2cccc(Cl)c2)N(C)C)cc1 ZINC000004330353 570573256 /nfs/dbraw/zinc/57/32/56/570573256.db2.gz FENRCNVNHRNXDQ-GOSISDBHSA-N 0 3 388.899 2.764 50 10 GFCAHN Cc1ccc(NC(=O)C(=O)NC[C@@H](c2ccc(N(C)C)cc2)N(C)C)cc1F ZINC000004330451 570574625 /nfs/dbraw/zinc/57/46/25/570574625.db2.gz JJHUJRIHCBRCPQ-IBGZPJMESA-N 0 3 386.471 2.558 50 10 GFCAHN Cc1ccc(/C=C2/SC(=S)N(CCC(=O)OCCN(C)C)C2=O)cc1 ZINC000002372050 209360272 /nfs/dbraw/zinc/36/02/72/209360272.db2.gz JVQMGRFULLEKQR-NTCAYCPXSA-N 0 3 378.519 2.691 50 10 GFCAHN Cc1ccc(NC(=O)C(=O)NC[C@H](c2ccc3c(c2)CCCN3C)N(C)C)cc1 ZINC000013008532 136200676 /nfs/dbraw/zinc/20/06/76/136200676.db2.gz DCOYIMDJTGZKIM-OAQYLSRUSA-N 0 3 394.519 2.735 50 10 GFCAHN COc1ccc(N2CCN([C@H]3CCCN(Cc4cnn(C)c4C)C3)CC2)cc1 ZINC000022914433 570334562 /nfs/dbraw/zinc/33/45/62/570334562.db2.gz OWACDPQMCFBINS-NRFANRHFSA-N 0 3 383.540 2.524 50 10 GFCAHN CCNC(=O)[C@@H]1C[C@H](NCc2ccc(OC)c(C)c2)CN1Cc1ccccc1 ZINC000020779450 210361505 /nfs/dbraw/zinc/36/15/05/210361505.db2.gz ZTKZJSJARIGFFW-SFTDATJTSA-N 0 3 381.520 2.872 50 10 GFCAHN COc1ccc(N2CCN([C@@H]3CCCN(C(=O)CSC(C)C)C3)CC2)cc1 ZINC000072150554 136167066 /nfs/dbraw/zinc/16/70/66/136167066.db2.gz WXUUFJAKBOKDPR-LJQANCHMSA-N 0 3 391.581 2.950 50 10 GFCAHN Cc1cc(C)cc(NC(=O)C(=O)NC[C@H](c2ccc(N(C)C)cc2)N(C)C)c1 ZINC000004330365 570573458 /nfs/dbraw/zinc/57/34/58/570573458.db2.gz SWQFNNSCLXELNL-HXUWFJFHSA-N 0 3 382.508 2.727 50 10 GFCAHN Cc1cccc(C[NH+]2CCC(c3nn(C)c(=O)n3-c3ccccc3)CC2)c1[O-] ZINC000067676134 211014745 /nfs/dbraw/zinc/01/47/45/211014745.db2.gz FJQBVYUJRPEAKX-UHFFFAOYSA-N 0 3 378.476 2.965 50 10 GFCAHN Cc1ccc(/C=C2\SC(=S)N(CCC(=O)OCCN(C)C)C2=O)cc1 ZINC000002372052 570284569 /nfs/dbraw/zinc/28/45/69/570284569.db2.gz JVQMGRFULLEKQR-QINSGFPZSA-N 0 3 378.519 2.691 50 10 GFCAHN Cc1[nH]ncc1CNC(=O)NC[C@@H]1CCN(c2ccc(OC(F)(F)F)cc2)C1 ZINC000371518580 570709026 /nfs/dbraw/zinc/70/90/26/570709026.db2.gz ZFMZDOSEGYWFAT-ZDUSSCGKSA-N 0 3 397.401 2.942 50 10 GFCAHN COc1cccc(C(=O)NC[C@@H](c2ccc3c(c2)CCN3C)N(C)C)c1OC ZINC000008963022 221065233 /nfs/dbraw/zinc/06/52/33/221065233.db2.gz WHWGQZXGJAVXSC-IBGZPJMESA-N 0 3 383.492 2.729 50 10 GFCAHN [O-]c1ccc2ccccc2c1C[NH+]1CCN(c2nnnn2-c2ccccc2)CC1 ZINC000025476432 570414588 /nfs/dbraw/zinc/41/45/88/570414588.db2.gz DLULGVIJTASWIO-UHFFFAOYSA-N 0 3 386.459 2.843 50 10 GFCAHN COc1ccc(CC(=O)NC[C@@H](c2ccc(N(C)C)cc2)N(C)C)cc1OC ZINC000005097813 570417132 /nfs/dbraw/zinc/41/71/32/570417132.db2.gz IGCMCLHHVUGKPZ-IBGZPJMESA-N 0 3 385.508 2.731 50 10 GFCAHN CCC(=O)N[C@H](c1nnc2n1CCN(Cc1ccc(N(C)C)cc1)CC2)C(C)C ZINC000012149640 221160656 /nfs/dbraw/zinc/16/06/56/221160656.db2.gz JWNOTTYOGGJHAY-NRFANRHFSA-N 0 3 398.555 2.626 50 10 GFCAHN COc1cccc(CN2CCc3nnc(CCc4ccccc4)n3CC2)c1O ZINC000019850552 570225829 /nfs/dbraw/zinc/22/58/29/570225829.db2.gz RYIRHWNORFTXAB-UHFFFAOYSA-N 0 3 378.476 2.836 50 10 GFCAHN Cc1cccc(NC(=O)C(=O)NC[C@@H](c2ccc(N(C)C)cc2)N(C)C)c1C ZINC000004330386 570573295 /nfs/dbraw/zinc/57/32/95/570573295.db2.gz WNFACUNZUPVOKU-FQEVSTJZSA-N 0 3 382.508 2.727 50 10 GFCAHN CN(C)CCOC(=O)CCCN1C(=O)/C(=C/c2cccs2)SC1=S ZINC000001829308 212257749 /nfs/dbraw/zinc/25/77/49/212257749.db2.gz VGILNAVAMRIRBY-QBFSEMIESA-N 0 3 384.548 2.834 50 10 GFCAHN Cc1cccc(NC(=O)C(=O)NC[C@@H](c2ccc3c(c2)CCN3C)N(C)C)c1C ZINC000008963971 221065431 /nfs/dbraw/zinc/06/54/31/221065431.db2.gz VDMNRSWIUWESKK-NRFANRHFSA-N 0 3 394.519 2.653 50 10 GFCAHN COc1ccc(CC(=O)NC[C@H](c2ccc(N(C)C)cc2)N(C)C)cc1OC ZINC000005097812 570417176 /nfs/dbraw/zinc/41/71/76/570417176.db2.gz IGCMCLHHVUGKPZ-LJQANCHMSA-N 0 3 385.508 2.731 50 10 GFCAHN Cc1ccc(C)c(NC(=O)C(=O)NC[C@@H](c2ccc(N(C)C)cc2)N(C)C)c1 ZINC000004330415 570573289 /nfs/dbraw/zinc/57/32/89/570573289.db2.gz VGTOOHSPDHRRSA-FQEVSTJZSA-N 0 3 382.508 2.727 50 10 GFCAHN COc1ccc(N2CCN(Cc3cccc(OCC(N)=O)c3)CC2(C)C)cc1 ZINC000072159284 136167186 /nfs/dbraw/zinc/16/71/86/136167186.db2.gz CXJQQVKGTHNYLL-UHFFFAOYSA-N 0 3 383.492 2.660 50 10 GFCAHN O=C(C1CC[NH+](Cc2ccccc2[O-])CC1)N1CCN(c2ccccc2)CC1 ZINC000004662924 220741973 /nfs/dbraw/zinc/74/19/73/220741973.db2.gz BVGWHQCVZSESBH-UHFFFAOYSA-N 0 3 379.504 2.953 50 10 GFCAHN CN(C)c1ccc([C@@H](CNC(=O)c2cc3ccccc3oc2=O)N(C)C)cc1 ZINC000005097749 570417031 /nfs/dbraw/zinc/41/70/31/570417031.db2.gz OMIIJLPRGQLHTH-LJQANCHMSA-N 0 3 379.460 2.892 50 10 GFCAHN Cc1ccc(NC(=O)C(=O)NC[C@H](c2ccc(N(C)C)cc2)N(C)C)c(C)c1 ZINC000004330412 570573324 /nfs/dbraw/zinc/57/33/24/570573324.db2.gz RDSMSLIVWABWJF-HXUWFJFHSA-N 0 3 382.508 2.727 50 10 GFCAHN