smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCOC(=O)C1CC[NH+](C2CCN(Cc3nc(-c4ccc5c(c4)OCO5)no3)CC2)CC1 ZINC000012303514 520574857 /nfs/dbraw/zinc/57/48/57/520574857.db2.gz MVAFDTZIJRVZPT-UHFFFAOYSA-N 1 0 442.516 2.705 10 0 IFAERO CCOC(=O)c1n[nH]cc1CN1CCC[C@@H]([N@@H+]2CCc3cc(OC)c(OC)cc3C2)C1 ZINC000022913192 521596286 /nfs/dbraw/zinc/59/62/86/521596286.db2.gz RVBUGSURVWVXML-LJQANCHMSA-N 1 0 428.533 2.626 10 0 IFAERO COc1ccc(CC[NH2+][C@H]2CCc3c(c(C(=O)N4CCCCC4)nn3C)C2)cc1OC ZINC000014541838 523978273 /nfs/dbraw/zinc/97/82/73/523978273.db2.gz ZJQAJBPUXMBGFK-SFHVURJKSA-N 1 0 426.561 2.753 10 0 IFAERO CSCCCNC(=O)C[C@H]1C(=O)NCC[N@H+]1CC(c1ccccc1)c1ccccc1 ZINC000012431589 525463020 /nfs/dbraw/zinc/46/30/20/525463020.db2.gz TUEWGUKYXAMMMX-QFIPXVFZSA-N 1 0 425.598 2.878 10 0 IFAERO Cc1c(C(=O)N(C)C[C@@H](O)c2ccccc2)sc2ncnc(N3CC[NH+](C)CC3)c12 ZINC000012125458 525555724 /nfs/dbraw/zinc/55/57/24/525555724.db2.gz HBPQJNQJAWEGRY-QGZVFWFLSA-N 1 0 425.558 2.557 10 0 IFAERO COc1ccc2ccccc2c1C[NH+]1CCC(n2cc(C(=O)N3CCOCC3)nn2)CC1 ZINC000012129652 525650492 /nfs/dbraw/zinc/65/04/92/525650492.db2.gz KECGEEZMHHUOEK-UHFFFAOYSA-N 1 0 435.528 2.749 10 0 IFAERO CC[C@H](C)C[NH+]1CCC([C@]2(Cc3cccc(OC)c3)NC(=O)N(CCOC)C2=O)CC1 ZINC000011964073 556677536 /nfs/dbraw/zinc/67/75/36/556677536.db2.gz XJJAVEPLWUCSLF-UUOWRZLLSA-N 1 0 431.577 2.933 10 0 IFAERO Cc1oc(-c2ccc(C(=O)NCC[NH+](C)C)cc2)nc1CS(=O)(=O)c1ccccc1 ZINC000008593007 562952570 /nfs/dbraw/zinc/95/25/70/562952570.db2.gz OJDHLOSGXLKPOH-UHFFFAOYSA-N 1 0 427.526 2.915 10 0 IFAERO O=C(NCCc1ccccc1)C1CC[NH+](C2CCN(Cc3ccc(CO)o3)CC2)CC1 ZINC000013593944 562996544 /nfs/dbraw/zinc/99/65/44/562996544.db2.gz BHGAPAGMWUFIJJ-UHFFFAOYSA-N 1 0 425.573 2.807 10 0 IFAERO C[NH+](C)Cc1ccc(CSCCNC(=C[N+](=O)[O-])NCc2ccc3c(c2)OCO3)o1 ZINC000030691406 563083125 /nfs/dbraw/zinc/08/31/25/563083125.db2.gz HXRSXEDVVARPHP-UDWIEESQSA-N 1 0 434.518 2.758 10 0 in-man IFAERO C[C@H]([NH3+])C(=O)NCc1cccc(-n2nc(C(F)(F)F)cc2C(=O)NCc2ccccc2)c1 ZINC000040394321 563100380 /nfs/dbraw/zinc/10/03/80/563100380.db2.gz IYRJQVYDXHALDE-AWEZNQCLSA-N 1 0 445.445 2.785 10 0 IFAERO Cc1onc(-c2ccc(Br)s2)c1C(=O)NCCCN1CC[NH+](C)CC1 ZINC000064820202 568966954 /nfs/dbraw/zinc/96/69/54/568966954.db2.gz YJUJLJTZIPZZHT-UHFFFAOYSA-N 1 0 427.368 2.841 10 0 IFAERO Cc1nc2n(c(=O)c1CC[NH+]1CCC(c3c4ccc(F)cc4o[n+]3[O-])CC1)CCCC2 ZINC000077312924 569293550 /nfs/dbraw/zinc/29/35/50/569293550.db2.gz FPKJDGJFFARVMR-UHFFFAOYSA-N 1 0 426.492 2.829 10 0 in-vitro IFAERO COc1ccnc(N2CC[NH+](C3CCN(Cc4ccc(C(F)(F)F)nc4)CC3)CC2)n1 ZINC000024974204 132225576 /nfs/dbraw/zinc/22/55/76/132225576.db2.gz QBPJCPMOYGAXLW-UHFFFAOYSA-N 1 0 436.482 2.686 10 0 IFAERO CC(=O)N1CCN(c2nc3cc(Cl)ccc3cc2C[NH2+]CCCN2CCCC2=O)CC1 ZINC000012281367 519594471 /nfs/dbraw/zinc/59/44/71/519594471.db2.gz FGEGTLIWACULQN-UHFFFAOYSA-N 1 0 443.979 2.659 10 0 IFAERO CC(=O)Nc1cccc(N2C[C@@H](C(=O)NC3CC[NH+](Cc4ccccc4)CC3)CC2=O)c1 ZINC000021657429 519741223 /nfs/dbraw/zinc/74/12/23/519741223.db2.gz HUDGJHHERXRYEY-FQEVSTJZSA-N 1 0 434.540 2.779 10 0 IFAERO CCOC(=O)c1n[nH]cc1CN1CCC[C@H]([N@@H+]2CCc3cc(OC)c(OC)cc3C2)C1 ZINC000022913197 521596519 /nfs/dbraw/zinc/59/65/19/521596519.db2.gz RVBUGSURVWVXML-IBGZPJMESA-N 1 0 428.533 2.626 10 0 IFAERO COc1ccc(OC2CC[NH+](C3CCCC3)CC2)c(C(=O)NCCOc2nonc2C)c1 ZINC000012570339 524926493 /nfs/dbraw/zinc/92/64/93/524926493.db2.gz SZYZGFQMZJAPPJ-UHFFFAOYSA-N 1 0 444.532 2.981 10 0 IFAERO Cc1cc(C(=O)N2CCC(Oc3cccc(CN4CCC[N@H+](C)CC4)c3)CC2)n(C)n1 ZINC000020773811 526239924 /nfs/dbraw/zinc/23/99/24/526239924.db2.gz FHANCULFTVJKRA-UHFFFAOYSA-N 1 0 425.577 2.550 10 0 IFAERO O=C(CCc1cccnc1)N1CCC[C@@H]([NH+]2CCN(Cc3ccc4c(c3)OCO4)CC2)C1 ZINC000020455353 526618383 /nfs/dbraw/zinc/61/83/83/526618383.db2.gz TWMQGBORGPKJBK-JOCHJYFZSA-N 1 0 436.556 2.552 10 0 IFAERO O=C(c1ccc(N2CCC([NH2+]CCc3cn4ccsc4n3)CC2)cc1)N1CCOCC1 ZINC000015007596 526697642 /nfs/dbraw/zinc/69/76/42/526697642.db2.gz UDTPEEWITQKMNC-UHFFFAOYSA-N 1 0 439.585 2.669 10 0 IFAERO CCCCCn1c(=O)[nH]c2cc(C(=O)N3CCC([NH+]4CCCCC4)CC3)ccc2c1=O ZINC000004791281 557124766 /nfs/dbraw/zinc/12/47/66/557124766.db2.gz DXNKBFOISYEYOL-UHFFFAOYSA-N 1 0 426.561 2.971 10 0 IFAERO O=c1n(C[C@@H](O)CO)c2ccccc2n1C1CC[NH+](C[C@H]2[C@H]3CC[C@H](C3)C23CC3)CC1 ZINC000043151873 563119087 /nfs/dbraw/zinc/11/90/87/563119087.db2.gz DTAPURRKADLRKH-ZSXPUABSSA-N 1 0 425.573 2.619 10 0 IFAERO [NH3+][C@@H](CC(=O)N1CCC[C@H]1c1nc(-c2ncccn2)no1)Cc1cc(F)c(F)cc1F ZINC000045254609 563127026 /nfs/dbraw/zinc/12/70/26/563127026.db2.gz GICQAJPKFGUIDE-WBMJQRKESA-N 1 0 432.406 2.568 10 0 IFAERO Cc1cc(N2CCCCC2)nc(N2CCN(S(=O)(=O)c3ccccc3Cl)CC2)[nH+]1 ZINC000017012920 569170508 /nfs/dbraw/zinc/17/05/08/569170508.db2.gz FGCYADSGNCOONO-UHFFFAOYSA-N 1 0 435.981 2.940 10 0 IFAERO C[NH+]1CCN(c2ccc(NC(=O)c3cccc(I)c3)cc2N)CC1 ZINC000226263376 569178012 /nfs/dbraw/zinc/17/80/12/569178012.db2.gz RXIQLVDQCAVWPU-UHFFFAOYSA-N 1 0 436.297 2.878 10 0 IFAERO CC(C)(C)OC(=O)CN(CC(=O)OC(C)(C)C)[C@@H](CCCC[NH3+])C(=O)OC(C)(C)C ZINC000022048188 518791634 /nfs/dbraw/zinc/79/16/34/518791634.db2.gz SLEOTGKREMTOTD-INIZCTEOSA-N 1 0 430.586 2.811 10 0 in-vitro IFAERO CC[C@@H](C)C[NH+]1CCC([C@@]2(Cc3cccc(OC)c3)NC(=O)N(CCOC)C2=O)CC1 ZINC000011964067 521988279 /nfs/dbraw/zinc/98/82/79/521988279.db2.gz XJJAVEPLWUCSLF-HOYKHHGWSA-N 1 0 431.577 2.933 10 0 IFAERO O=C(NCC1CC[NH+](Cc2ccccc2F)CC1)c1noc2ncnc(N3CCCC3)c12 ZINC000020993755 527611226 /nfs/dbraw/zinc/61/12/26/527611226.db2.gz CTYLQFMBQLBHME-UHFFFAOYSA-N 1 0 438.507 2.999 10 0 IFAERO Cc1ncc2c(c1CNC(=O)C[NH+]1CCCC1)CCN(C(=O)c1ccc(F)cc1F)C2 ZINC000011995299 562980156 /nfs/dbraw/zinc/98/01/56/562980156.db2.gz XSHOMSJSMQHYAJ-UHFFFAOYSA-N 1 0 428.483 2.579 10 0 IFAERO C[C@@H]1CN(C(=O)c2nc3ccc(Cl)cn3c2C[N@H+](C)CCc2cnn(C)c2)C[C@H](C)O1 ZINC000023129688 563026959 /nfs/dbraw/zinc/02/69/59/563026959.db2.gz HRHGXOOYZKVYIR-IYBDPMFKSA-N 1 0 444.967 2.645 10 0 IFAERO O=C(c1ccc(-c2ccccc2)cc1)N1CCN(c2cn[nH+]c(N3CCOCC3)c2)CC1 ZINC000224328981 568918446 /nfs/dbraw/zinc/91/84/46/568918446.db2.gz ULOUNKYFLBZJSD-UHFFFAOYSA-N 1 0 429.524 2.943 10 0 IFAERO Cc1nc(-c2cccnc2N2CCC(C(=O)NCC[N@@H+]3CCc4ccccc4C3)CC2)no1 ZINC000065227643 569118127 /nfs/dbraw/zinc/11/81/27/569118127.db2.gz ZUWYPDPUMVESLU-UHFFFAOYSA-N 1 0 446.555 2.831 10 0 IFAERO CCn1c2ccccc2n(Cc2ccc(C(=O)NCC[N@@H+]3CCCC[C@H]3C)cc2)c(=O)c1=O ZINC000033272617 569584639 /nfs/dbraw/zinc/58/46/39/569584639.db2.gz LPIMRSRHBSQLBR-LJQANCHMSA-N 1 0 448.567 2.836 10 0 IFAERO CC[NH+](CC)CCNC(=O)c1ccc(CN2c3ccccc3C(=O)N3CCC[C@H]3C2=O)cc1 ZINC000035459133 520683592 /nfs/dbraw/zinc/68/35/92/520683592.db2.gz YZPJPRGSHMPNOE-QHCPKHFHSA-N 1 0 448.567 2.910 10 0 IFAERO CN1CCC([NH2+][C@H]2CC(C)(C)[C@@H]3C[C@@](C)(O)CC[C@]23CCC(=O)N2CCOCC2)CC1 ZINC000012531485 523777587 /nfs/dbraw/zinc/77/75/87/523777587.db2.gz ZXTVAHCPMHIOPF-NBMBROAQSA-N 1 0 435.653 2.645 10 0 IFAERO CC[C@@H](C)C[NH+]1CCC([C@]2(Cc3cccc(OC)c3)NC(=O)N(CCOC)C2=O)CC1 ZINC000011964070 556677368 /nfs/dbraw/zinc/67/73/68/556677368.db2.gz XJJAVEPLWUCSLF-KOSHJBKYSA-N 1 0 431.577 2.933 10 0 IFAERO Cc1sc2ccn(Cc3ccc(F)cc3)c(=O)c2c1C(=O)NCCN1CC[NH+](C)CC1 ZINC000097151662 556992818 /nfs/dbraw/zinc/99/28/18/556992818.db2.gz AOKZREVAIAPPII-UHFFFAOYSA-N 1 0 442.560 2.536 10 0 IFAERO CCn1cc(C(=O)OCC[NH+]2CCC(C)CC2)c(=O)c2c3sc(=O)n(C)c3ccc21 ZINC000000537994 562918171 /nfs/dbraw/zinc/91/81/71/562918171.db2.gz IXQKKLAOJKWQCM-UHFFFAOYSA-N 1 0 429.542 2.824 10 0 in-man IFAERO CCn1ccc2cc(S(=O)(=O)N3CCC(C(=O)NCCC[NH+]4CCCC4)CC3)ccc21 ZINC000015784286 568827229 /nfs/dbraw/zinc/82/72/29/568827229.db2.gz LHBBVAHIMXSDJX-UHFFFAOYSA-N 1 0 446.617 2.664 10 0 IFAERO O=C(C(c1ccccc1)c1ccccc1)N1CCN(c2cc(N3CCOCC3)cn[nH+]2)CC1 ZINC000224320475 568918411 /nfs/dbraw/zinc/91/84/11/568918411.db2.gz OKKVVSAWLOPPTC-UHFFFAOYSA-N 1 0 443.551 2.794 10 0 IFAERO O=C(NCCC[NH+]1CCCC1)c1ccc2c(c1)N(S(=O)(=O)c1ccccc1F)CC2 ZINC000065210622 569116337 /nfs/dbraw/zinc/11/63/37/569116337.db2.gz AFNDJZUDKODYGX-UHFFFAOYSA-N 1 0 431.533 2.793 10 0 IFAERO O[C@H]1CC[C@@H](Cc2cc(CN3CCN(c4ccccc4)CC3)on2)O[C@@H]1C[NH2+]C1CCC1 ZINC000096296058 132225626 /nfs/dbraw/zinc/22/56/26/132225626.db2.gz LMACMYLHJRYCME-ZKMPZPQNSA-N 1 0 440.588 2.590 10 0 IFAERO CC(=O)N1CCOc2cc(S(=O)(=O)N3CCC(C[NH+]4CCC(C)CC4)CC3)c(C)cc21 ZINC000035209338 519603614 /nfs/dbraw/zinc/60/36/14/519603614.db2.gz JDPCLRGKKOPWFE-UHFFFAOYSA-N 1 0 449.617 2.873 10 0 IFAERO CC[NH+](CC)CCNC(=O)c1ccc(CN2c3ccccc3C(=O)N3CCC[C@@H]3C2=O)cc1 ZINC000035459129 520682741 /nfs/dbraw/zinc/68/27/41/520682741.db2.gz YZPJPRGSHMPNOE-HSZRJFAPSA-N 1 0 448.567 2.910 10 0 IFAERO CN(CC1CCOCC1)C(=O)C[C@@H]1C(=O)NCC[N@H+]1CC(c1ccccc1)c1ccccc1 ZINC000012303509 522661818 /nfs/dbraw/zinc/66/18/18/522661818.db2.gz AENANKAIZZMLSN-RUZDIDTESA-N 1 0 449.595 2.894 10 0 IFAERO CN(CC1CCOCC1)C(=O)C[C@H]1C(=O)NCC[N@H+]1CC(c1ccccc1)c1ccccc1 ZINC000012303508 522662580 /nfs/dbraw/zinc/66/25/80/522662580.db2.gz AENANKAIZZMLSN-VWLOTQADSA-N 1 0 449.595 2.894 10 0 IFAERO COCc1cc(C[C@H]2C[NH2+]CC[C@H]2CC(=O)N2CCc3cc(OC)c(OC)cc3C2)no1 ZINC000015673421 522925599 /nfs/dbraw/zinc/92/55/99/522925599.db2.gz SJMCUVYMBILBPI-WMZOPIPTSA-N 1 0 443.544 2.581 10 0 IFAERO Cc1cccn2c(C[NH2+]CCSc3nc[nH]n3)c(C(=O)N(C)CCc3ccccc3)nc12 ZINC000012302992 525467307 /nfs/dbraw/zinc/46/73/07/525467307.db2.gz MTUIULYEUMVBJD-UHFFFAOYSA-N 1 0 449.584 2.957 10 0 IFAERO C[NH+]1CCN(c2ccccc2NS(=O)(=O)c2ccc3c(c2)CCN3C(=O)C2CC2)CC1 ZINC000009679968 536424700 /nfs/dbraw/zinc/42/47/00/536424700.db2.gz OUDIRRHLZKGWPL-UHFFFAOYSA-N 1 0 440.569 2.538 10 0 IFAERO COc1cccc(N2CCN(c3nc(C(=O)N4CC[NH+](CC(C)C)CC4)cs3)CC2)c1 ZINC000065211604 556419674 /nfs/dbraw/zinc/41/96/74/556419674.db2.gz SKNCXUCUGCJEAI-UHFFFAOYSA-N 1 0 443.617 2.892 10 0 IFAERO CN(C(=O)CCn1cnc2ccccc2c1=O)[C@H]1CCC[N@@H+](C2Cc3ccccc3C2)C1 ZINC000023430666 557092212 /nfs/dbraw/zinc/09/22/12/557092212.db2.gz CPKDOGBEIFVGSA-NRFANRHFSA-N 1 0 430.552 2.877 10 0 IFAERO Cc1nn(C)c(NC(=O)CNCCC[N@H+]2CCCC[C@@H]2C)c1C(=O)c1ccccc1F ZINC000005764980 562944595 /nfs/dbraw/zinc/94/45/95/562944595.db2.gz QUTKAZRSRKFOMI-INIZCTEOSA-N 1 0 429.540 2.891 10 0 IFAERO Cc1nn(C)c(NC(=O)CNCCC[N@H+]2CCCC[C@H]2C)c1C(=O)c1ccccc1F ZINC000005764981 562944628 /nfs/dbraw/zinc/94/46/28/562944628.db2.gz QUTKAZRSRKFOMI-MRXNPFEDSA-N 1 0 429.540 2.891 10 0 IFAERO O=C(O[C@@H]1C[NH+]2CCC1CC2)[C@](O)(C/C=C/I)c1ccccc1 ZINC000013826344 563010599 /nfs/dbraw/zinc/01/05/99/563010599.db2.gz MMUQVFDMUDOFSH-GEPRDBCISA-N 1 0 427.282 2.850 10 0 IFAERO O=C(O[C@@H]1C[NH+]2CCC1CC2)[C@@](O)(C/C=C/I)c1ccccc1 ZINC000013826342 563010636 /nfs/dbraw/zinc/01/06/36/563010636.db2.gz MMUQVFDMUDOFSH-HKFPUOSXSA-N 1 0 427.282 2.850 10 0 IFAERO CC[NH+](CC)CCC[C@H](C)NC(=O)c1cc2n(n1)CCN(Cc1ccc(F)cc1)C2=O ZINC000034810968 520635913 /nfs/dbraw/zinc/63/59/13/520635913.db2.gz HIOZROFWRCOSCM-KRWDZBQOSA-N 1 0 429.540 2.919 10 0 IFAERO COC(=O)c1cn([C@@H]2C[C@@H](C(=O)NCCc3cccc(Cl)c3)[N@@H+](C3CCCC3)C2)nn1 ZINC000012157263 522327502 /nfs/dbraw/zinc/32/75/02/522327502.db2.gz FDANNCCXWMLOTA-QUCCMNQESA-N 1 0 445.951 2.635 10 0 IFAERO O=C(CCc1cccnc1)N1CCC[C@H]([NH+]2CCN(Cc3ccc4c(c3)OCO4)CC2)C1 ZINC000020455355 526618427 /nfs/dbraw/zinc/61/84/27/526618427.db2.gz TWMQGBORGPKJBK-QFIPXVFZSA-N 1 0 436.556 2.552 10 0 IFAERO O=C(c1cc2ncccn2n1)N1CCC(Oc2cccc(C[NH+]3CCSCC3)c2)CC1 ZINC000012454750 526644864 /nfs/dbraw/zinc/64/48/64/526644864.db2.gz RSISMEHYPIIFNQ-UHFFFAOYSA-N 1 0 437.569 2.962 10 0 IFAERO O=C(N[C@H]1CCCCNC1=O)c1ccc(N2CCC([NH2+]CCc3cccs3)CC2)cc1 ZINC000012218606 527020445 /nfs/dbraw/zinc/02/04/45/527020445.db2.gz NXSAJUCNDXYMQS-QFIPXVFZSA-N 1 0 440.613 2.948 10 0 IFAERO O=C(C[C@H]1C(=O)NCC[N@H+]1CC(c1ccccc1)c1ccccc1)NCCc1cscn1 ZINC000012591355 527152072 /nfs/dbraw/zinc/15/20/72/527152072.db2.gz RPIURUDRJMPCGR-QHCPKHFHSA-N 1 0 448.592 2.824 10 0 IFAERO CC(C)[C@H](NS(C)(=O)=O)c1nnc2n1CC[N@@H+](Cc1ccc3ccccc3c1)CC2 ZINC000011980634 556383542 /nfs/dbraw/zinc/38/35/42/556383542.db2.gz NNHJJINNOVDHRT-NRFANRHFSA-N 1 0 427.574 2.736 10 0 IFAERO CCN(CC)S(=O)(=O)c1ccc2ncc(C(=O)NCC[N@@H+]3CCCC[C@H]3C)c(O)c2c1 ZINC000008666603 562960516 /nfs/dbraw/zinc/96/05/16/562960516.db2.gz SDBYNBLYTKDRRD-MRXNPFEDSA-N 1 0 448.589 2.575 10 0 IFAERO [NH3+]Cc1ccc(C[C@H](NS(=O)(=O)c2ccc3ccccc3c2)C(=O)N2CCCC2)cc1 ZINC000027858846 563047474 /nfs/dbraw/zinc/04/74/74/563047474.db2.gz JRPYOHXZWUOKAD-QHCPKHFHSA-N 1 0 437.565 2.811 10 0 IFAERO Cc1oc(-c2ccc(Cl)cc2)nc1C[N@@H+]1CCC[C@H](C(=O)NCCN2CCOCC2)C1 ZINC000020240867 569357767 /nfs/dbraw/zinc/35/77/67/569357767.db2.gz XUQFNZHJXJFAAY-IBGZPJMESA-N 1 0 446.979 2.964 10 0 IFAERO Cc1cc(C)c(S(=O)(=O)Nc2ccc(N3CC[NH2+]CC3)c(C(=O)NC(C)C)c2)cc1C ZINC000033275443 569584604 /nfs/dbraw/zinc/58/46/04/569584604.db2.gz OJVLHYCEEVMWDQ-UHFFFAOYSA-N 1 0 444.601 2.960 10 0 IFAERO c1cc(C[NH2+]CCN2CCCC2)n(-c2nnc(N3CCN(c4ccccc4)CC3)s2)c1 ZINC000020942766 526427229 /nfs/dbraw/zinc/42/72/29/526427229.db2.gz DGSXZEHILRMXLT-UHFFFAOYSA-N 1 0 437.617 2.841 10 0 IFAERO Cn1nc(C(=O)N2CCCCC2)c2c1CC[C@@H]([NH2+]CC1(N3CCOCC3)CCCCC1)C2 ZINC000023353528 527540437 /nfs/dbraw/zinc/54/04/37/527540437.db2.gz NJISPWCGKSMXBD-HXUWFJFHSA-N 1 0 443.636 2.528 10 0 IFAERO C[NH+](C)CCNC(=O)[C@H]1CC(=O)N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C1 ZINC000034917003 555930895 /nfs/dbraw/zinc/93/08/95/555930895.db2.gz XYCPJLGXJIYTNP-LBPRGKRZSA-N 1 0 425.373 2.751 10 0 IFAERO COc1ccccc1CN(CCC(=O)N1CC[NH2+]CC1)C(=O)c1ccc(F)c(Cl)c1 ZINC000065314919 556833099 /nfs/dbraw/zinc/83/30/99/556833099.db2.gz DWAOCHXPLHVMOB-UHFFFAOYSA-N 1 0 433.911 2.952 10 0 IFAERO COc1ccc(CCNC(=O)C[NH+]2CCC(n3nnc4cc(F)ccc43)CC2)cc1OC ZINC000006551017 562947270 /nfs/dbraw/zinc/94/72/70/562947270.db2.gz WCNHYGCJBGRUEU-UHFFFAOYSA-N 1 0 441.507 2.583 10 0 IFAERO C[NH+]1CCN(Cc2ccc(NC(=O)c3cc(-c4ccc5c(c4)OCO5)c[nH]c3=O)cc2)CC1 ZINC000022935274 563026422 /nfs/dbraw/zinc/02/64/22/563026422.db2.gz OIGYTQZVSAHUAD-UHFFFAOYSA-N 1 0 446.507 2.770 10 0 IFAERO CN1CC[NH+](CCCn2cc(C3=C(Nc4ccccc4)C(=O)NC3=O)c3ccccc32)CC1 ZINC000028388134 563054280 /nfs/dbraw/zinc/05/42/80/563054280.db2.gz LSIQMRZYPCMSMW-UHFFFAOYSA-N 1 0 443.551 2.758 10 0 IFAERO CS(=O)(=O)Nc1ccc(OC[C@H](O)C[NH2+]CCc2ccc(Cl)c(Cl)c2)cc1 ZINC000038450402 563097765 /nfs/dbraw/zinc/09/77/65/563097765.db2.gz GEFDXUZHLNJUMR-OAHLLOKOSA-N 1 0 433.357 2.937 10 0 IFAERO [NH3+][C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1ccccc1)C(=O)Nc1ccc2ccccc2c1 ZINC000015721913 568811929 /nfs/dbraw/zinc/81/19/29/568811929.db2.gz RXOAVNPNUYMDPP-GOTSBHOMSA-N 1 0 427.508 2.799 10 0 IFAERO O=C(Nc1cccc(C(F)(F)F)c1)N1CCN(c2cn[nH+]c(N3CCOCC3)c2)CC1 ZINC000224331460 568921087 /nfs/dbraw/zinc/92/10/87/568921087.db2.gz FOHCDCPSJBJQMM-UHFFFAOYSA-N 1 0 436.438 2.686 10 0 IFAERO Cc1oc(-c2ccc(Cl)cc2)nc1C[N@@H+]1CCC[C@@H](C(=O)NCCN2CCOCC2)C1 ZINC000020240865 569357720 /nfs/dbraw/zinc/35/77/20/569357720.db2.gz XUQFNZHJXJFAAY-LJQANCHMSA-N 1 0 446.979 2.964 10 0 IFAERO CC(=O)N1CC[C@@H](CC(=O)OC(C)(C)C)[C@@H](CC[NH+]2CCN(c3ccccn3)CC2)C1 ZINC000020462844 291340324 /nfs/dbraw/zinc/34/03/24/291340324.db2.gz GWSSAIICMVDIOZ-SFTDATJTSA-N 1 0 430.593 2.810 10 0 IFAERO C[C@H](CCNC(=O)CN1c2cc(-c3cn(C)c4ccccc34)nn2CCC1=O)[NH+]1CCCC1 ZINC000021645702 524180707 /nfs/dbraw/zinc/18/07/07/524180707.db2.gz DFGCUJPENXIMJL-GOSISDBHSA-N 1 0 448.571 2.769 10 0 IFAERO COc1ccccc1N1CC[NH+]([C@H]2CCc3c(c(C(=O)N4CCCCC4)nn3C)C2)CC1 ZINC000014742987 524562310 /nfs/dbraw/zinc/56/23/10/524562310.db2.gz UPICVNSXLKNBJK-IBGZPJMESA-N 1 0 437.588 2.734 10 0 IFAERO O=C(C[C@@H]1C(=O)NCC[N@H+]1CC(c1ccccc1)c1ccccc1)NCCc1cscn1 ZINC000012591361 527100482 /nfs/dbraw/zinc/10/04/82/527100482.db2.gz RPIURUDRJMPCGR-HSZRJFAPSA-N 1 0 448.592 2.824 10 0 IFAERO C[NH+](C)CCNC(=O)[C@@H]1CC(=O)N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C1 ZINC000034917001 555930932 /nfs/dbraw/zinc/93/09/32/555930932.db2.gz XYCPJLGXJIYTNP-GFCCVEGCSA-N 1 0 425.373 2.751 10 0 IFAERO COC(=O)CC[C@H]1C[N@@H+](C2CCN(C)CC2)CC[C@H]1N1CCN(c2ccccc2F)CC1 ZINC000014973338 556467272 /nfs/dbraw/zinc/46/72/72/556467272.db2.gz XFSNNTPYIFLRCX-NZQKXSOJSA-N 1 0 446.611 2.686 10 0 IFAERO CCCCN(Cc1ccccc1)C(=O)c1ccc(N2CC[NH2+]CC2)c(NS(C)(=O)=O)c1 ZINC000033034229 556716400 /nfs/dbraw/zinc/71/64/00/556716400.db2.gz DCTYKKCUHCTKPK-UHFFFAOYSA-N 1 0 444.601 2.910 10 0 IFAERO Cc1ccc(C(=O)Nc2ccon2)cc1-n1cnc2ccc(N3CC[NH+](C)CC3)cc2c1=O ZINC000035801511 563090005 /nfs/dbraw/zinc/09/00/05/563090005.db2.gz SWLHHASUIJPBPZ-UHFFFAOYSA-N 1 0 444.495 2.686 10 0 in-vitro IFAERO Nn1c(CCCC[NH+]2CCN(c3ccc4ccccc4n3)CC2)nc2c(c1=O)CCCC2 ZINC000043172197 563119179 /nfs/dbraw/zinc/11/91/79/563119179.db2.gz WFQOETMVYMINSA-UHFFFAOYSA-N 1 0 432.572 2.529 10 0 IFAERO O=C(Nc1ccc(C[C@@H]2CC[C@H]([C@H](O)c3ccccc3)[NH2+]2)cc1)[C@@H]1CCc2nccc(=O)n21 ZINC000084757336 563179449 /nfs/dbraw/zinc/17/94/49/563179449.db2.gz DJXRIQMCROIRCZ-XOEOCAAJSA-N 1 0 444.535 2.766 10 0 in-man IFAERO O=C(NCC[NH+]1CCCCC1)c1cc2n(n1)CCN(Cc1cccc(C(F)(F)F)c1)C2=O ZINC000034811241 569586750 /nfs/dbraw/zinc/58/67/50/569586750.db2.gz XFXKXCIRZYREEN-UHFFFAOYSA-N 1 0 449.477 2.774 10 0 IFAERO CCn1ccnc1CNC(=O)C[C@@H]1C(=O)NCC[N@H+]1CC(c1ccccc1)c1ccccc1 ZINC000012299899 523540114 /nfs/dbraw/zinc/54/01/14/523540114.db2.gz OWUXSMQKGXIGRY-HSZRJFAPSA-N 1 0 445.567 2.542 10 0 IFAERO COc1cccc2ccc(CN3CCN(C4CC[NH+](C(C)C)CC4)[C@@H](CCO)C3)nc21 ZINC000020600772 524262021 /nfs/dbraw/zinc/26/20/21/524262021.db2.gz SRIWPBRHUKESQE-QHCPKHFHSA-N 1 0 426.605 2.985 10 0 IFAERO COc1ccccc1N1CC[NH+]([C@@H]2CCc3c(c(C(=O)N4CCCCC4)nn3C)C2)CC1 ZINC000014742986 524560160 /nfs/dbraw/zinc/56/01/60/524560160.db2.gz UPICVNSXLKNBJK-LJQANCHMSA-N 1 0 437.588 2.734 10 0 IFAERO Cn1nc(C(=O)N2CCCCC2)c2c1CC[C@H]([NH2+]CC1(N3CCOCC3)CCCCC1)C2 ZINC000023353526 527540271 /nfs/dbraw/zinc/54/02/71/527540271.db2.gz NJISPWCGKSMXBD-FQEVSTJZSA-N 1 0 443.636 2.528 10 0 IFAERO O=C(NCCCN1CCC([NH+]2CCCCC2)CC1)c1cccc(-n2nnc3cccnc32)c1 ZINC000035422215 527660346 /nfs/dbraw/zinc/66/03/46/527660346.db2.gz BHXWQDOCNNXRST-UHFFFAOYSA-N 1 0 447.587 2.886 10 0 IFAERO Cc1cccc(-c2csc3c2[nH]c(N2CCC(C(=O)NCC[NH+](C)C)CC2)nc3=O)c1 ZINC000064611823 568941452 /nfs/dbraw/zinc/94/14/52/568941452.db2.gz CGMIEMBOFPFWKX-UHFFFAOYSA-N 1 0 439.585 2.854 10 0 IFAERO CCC[NH+]1CCN(CCNC(=O)C2CCN(c3cc(-c4ccccc4)ncn3)CC2)CC1 ZINC000064872568 568978101 /nfs/dbraw/zinc/97/81/01/568978101.db2.gz XUXDERSLYRALSV-UHFFFAOYSA-N 1 0 436.604 2.504 10 0 IFAERO C[NH+]1CCN(c2ccc(N)cc2NC(=O)c2ccc(I)cc2)CC1 ZINC000226259001 569177806 /nfs/dbraw/zinc/17/78/06/569177806.db2.gz BPIKFJMFHLRDGA-UHFFFAOYSA-N 1 0 436.297 2.878 10 0 IFAERO CC[NH+](CC)CCNC(=O)[C@@H](C1CCCC1)N1CCN(C(=O)c2ccccc2C)CC1 ZINC000036256317 569586835 /nfs/dbraw/zinc/58/68/35/569586835.db2.gz VSKMDJGBUUTQIH-HSZRJFAPSA-N 1 0 428.621 2.770 10 0 IFAERO CCC[C@]1(C2CCN(C(=O)C3=CCCC3)CC2)NC(=O)N(CC[C@H]2CCC[N@@H+]2C)C1=O ZINC000015070573 569964922 /nfs/dbraw/zinc/96/49/22/569964922.db2.gz LJYGHHULSKRWIP-HYBUGGRVSA-N 1 0 430.593 2.910 10 0 IFAERO CC1(C)C[C@H]([NH2+]C2CCC2)[C@@]2(CCC(=O)NCCN3CCOCC3)CC[C@](C)(O)C[C@@H]12 ZINC000012531471 520553093 /nfs/dbraw/zinc/55/30/93/520553093.db2.gz MQQPHDRZYPUVAF-NBMBROAQSA-N 1 0 435.653 2.693 10 0 IFAERO Cc1c(C(=O)N(C)C[C@H](O)c2ccccc2)sc2ncnc(N3CC[NH+](C)CC3)c12 ZINC000012125465 525556486 /nfs/dbraw/zinc/55/64/86/525556486.db2.gz HBPQJNQJAWEGRY-KRWDZBQOSA-N 1 0 425.558 2.557 10 0 IFAERO COc1cccc(Cn2nc(C(=O)N3CCC[C@@H](O)C3)c3c2CC[N@@H+](C2CCCC2)C3)c1 ZINC000014744359 526109780 /nfs/dbraw/zinc/10/97/80/526109780.db2.gz FXRMUIXRPIBOMC-HXUWFJFHSA-N 1 0 438.572 2.838 10 0 IFAERO Cc1nc(CC(=O)N2CCC([C@@H](Cc3ccccc3)N(C)C(=O)C[NH+](C)C)CC2)cs1 ZINC000012450159 526786740 /nfs/dbraw/zinc/78/67/40/526786740.db2.gz SGWNOJSGNNUKFQ-JOCHJYFZSA-N 1 0 442.629 2.864 10 0 IFAERO CN(Cc1ccno1)C(=O)C[C@H]1C(=O)NCC[N@H+]1CC(c1ccccc1)c1ccccc1 ZINC000013636571 562998257 /nfs/dbraw/zinc/99/82/57/562998257.db2.gz QDAFGIJCGDKVDF-QHCPKHFHSA-N 1 0 432.524 2.656 10 0 IFAERO CN(Cc1ccno1)C(=O)C[C@@H]1C(=O)NCC[N@H+]1CC(c1ccccc1)c1ccccc1 ZINC000013636574 562998329 /nfs/dbraw/zinc/99/83/29/562998329.db2.gz QDAFGIJCGDKVDF-HSZRJFAPSA-N 1 0 432.524 2.656 10 0 IFAERO CCn1c2c(C(=O)NCc3ccc(C)o3)cnn2c(=O)c2c1CC[N@H+](Cc1ccccc1)C2 ZINC000064835955 568969132 /nfs/dbraw/zinc/96/91/32/568969132.db2.gz VBXVZEXLJIRQKO-UHFFFAOYSA-N 1 0 445.523 2.906 10 0 IFAERO Cn1c2c(C(=O)NCc3ccccc3F)cnn2c(=O)c2c1CC[N@H+](Cc1ccccc1)C2 ZINC000064836162 568969210 /nfs/dbraw/zinc/96/92/10/568969210.db2.gz YGPGAIPLORQRKV-UHFFFAOYSA-N 1 0 445.498 2.660 10 0 IFAERO CC[NH+](CC)CCNC(=O)Cn1ncc2c(C)n(Cc3ccc(Cl)cc3)c(C)c2c1=O ZINC000020866841 520670421 /nfs/dbraw/zinc/67/04/21/520670421.db2.gz DBJBNBHIXNMBES-UHFFFAOYSA-N 1 0 443.979 2.975 10 0 IFAERO CCOC(=O)c1noc2nc(C)nc(NCCC[NH+]3CCN(Cc4ccccc4)CC3)c12 ZINC000021539114 521607385 /nfs/dbraw/zinc/60/73/85/521607385.db2.gz DGDAGMYUCUYMLA-UHFFFAOYSA-N 1 0 438.532 2.723 10 0 IFAERO COc1ccc(Cc2nc3ccc(C(=O)NCC[NH+]4CCC(O)CC4)cc3o2)cc1OC ZINC000012576650 524165694 /nfs/dbraw/zinc/16/56/94/524165694.db2.gz CNCWTJRDOYSHRB-UHFFFAOYSA-N 1 0 439.512 2.622 10 0 IFAERO O=C(CCC(=O)N1CCC([NH+]2CCC(C(=O)NC3CC3)CC2)CC1)c1ccc(F)cc1 ZINC000012052336 556392712 /nfs/dbraw/zinc/39/27/12/556392712.db2.gz UVDBGPUCNQDRPX-UHFFFAOYSA-N 1 0 429.536 2.770 10 0 IFAERO COc1ccc(N2C[C@H](C[NH+]3CCC(O)(c4ccc5c(c4)OCO5)CC3)OC2=O)cc1 ZINC000003801505 562938208 /nfs/dbraw/zinc/93/82/08/562938208.db2.gz NINYZUDVKTUKIA-IBGZPJMESA-N 1 0 426.469 2.733 10 0 investigational IFAERO Cc1ccc2c(c1)NC(=O)[C@H](CC(=O)NCCCN1CC[NH+](C3CCCCC3)CC1)O2 ZINC000020379844 563024656 /nfs/dbraw/zinc/02/46/56/563024656.db2.gz ZWEPWZIIBLYBDB-QFIPXVFZSA-N 1 0 428.577 2.541 10 0 IFAERO CCOC(CN(CCc1ccccc1)C(=O)Cc1ccccc1NC(=O)[C@H](C)[NH3+])OCC ZINC000261507171 568734996 /nfs/dbraw/zinc/73/49/96/568734996.db2.gz GEOYRUJMAQVCTI-IBGZPJMESA-N 1 0 441.572 2.985 10 0 IFAERO CCN1C(=O)N(Cc2ccccn2)C(=O)C12CC[NH+](Cc1cc3ccccc3[nH]c1=O)CC2 ZINC000019113275 568741871 /nfs/dbraw/zinc/74/18/71/568741871.db2.gz KHRIUBBKYPDUBQ-UHFFFAOYSA-N 1 0 445.523 2.742 10 0 IFAERO CN(C)c1cn[nH+]c(N2CCN(S(=O)(=O)c3ccc(Oc4ccccc4)cc3)CC2)c1 ZINC000224314691 568917818 /nfs/dbraw/zinc/91/78/18/568917818.db2.gz KRHMQIHUKUOIBY-UHFFFAOYSA-N 1 0 439.541 2.846 10 0 IFAERO O=C(c1ccc(-c2ccccc2)cc1)N1CCN(c2cc(N3CCOCC3)cn[nH+]2)CC1 ZINC000224318849 568917970 /nfs/dbraw/zinc/91/79/70/568917970.db2.gz RNMUSJLIIJMKIN-UHFFFAOYSA-N 1 0 429.524 2.943 10 0 IFAERO C[NH+]1CCN(c2ccc(NC(=O)c3ccccc3I)cc2N)CC1 ZINC000226263337 569178005 /nfs/dbraw/zinc/17/80/05/569178005.db2.gz GFFPKIVYIMZUAK-UHFFFAOYSA-N 1 0 436.297 2.878 10 0 IFAERO CCn1c2ccccc2n(Cc2ccc(C(=O)NCC[N@@H+]3CCCC[C@@H]3C)cc2)c(=O)c1=O ZINC000033272616 569584612 /nfs/dbraw/zinc/58/46/12/569584612.db2.gz LPIMRSRHBSQLBR-IBGZPJMESA-N 1 0 448.567 2.836 10 0 IFAERO FC(F)(F)c1ccc(CN2CCC([NH+]3CCN(c4ncnc5nc[nH]c54)CC3)CC2)cn1 ZINC000024974209 132225634 /nfs/dbraw/zinc/22/56/34/132225634.db2.gz YMDZFUCMCHPWQR-UHFFFAOYSA-N 1 0 446.481 2.553 10 0 IFAERO CC(C)N1C(=O)[C@@H]2[C@H](C1=O)[C@@H](Cc1c[nH]c3ccccc13)[NH2+][C@]21c2ccccc2N(C)C1=O ZINC000036034345 519667637 /nfs/dbraw/zinc/66/76/37/519667637.db2.gz LEKAGIYBNROEHO-VABHDBBGSA-N 1 0 442.519 2.564 10 0 IFAERO CC(=O)Nc1cccc(N2C[C@H](C(=O)NC3CC[NH+](Cc4ccccc4)CC3)CC2=O)c1 ZINC000021657431 519741110 /nfs/dbraw/zinc/74/11/10/519741110.db2.gz HUDGJHHERXRYEY-HXUWFJFHSA-N 1 0 434.540 2.779 10 0 IFAERO CSCCCNC(=O)C[C@@H]1C(=O)NCC[N@H+]1CC(c1ccccc1)c1ccccc1 ZINC000012431590 525462006 /nfs/dbraw/zinc/46/20/06/525462006.db2.gz TUEWGUKYXAMMMX-JOCHJYFZSA-N 1 0 425.598 2.878 10 0 IFAERO Cc1nc(CC(=O)N2CCC([C@H](Cc3ccccc3)N(C)C(=O)C[NH+](C)C)CC2)cs1 ZINC000012450156 526785486 /nfs/dbraw/zinc/78/54/86/526785486.db2.gz SGWNOJSGNNUKFQ-QFIPXVFZSA-N 1 0 442.629 2.864 10 0 IFAERO COc1ccc(C(=O)N(CCC(=O)N2CC[NH2+]CC2)Cc2cccc(Cl)c2)cc1OC ZINC000045966949 556689177 /nfs/dbraw/zinc/68/91/77/556689177.db2.gz SOZABOKUMSNOKX-UHFFFAOYSA-N 1 0 445.947 2.822 10 0 IFAERO CCOC(=O)CN(C(=O)C[NH+]1CCC(n2nnc3cc(C)ccc32)CC1)c1ccccc1 ZINC000008828660 562964585 /nfs/dbraw/zinc/96/45/85/562964585.db2.gz DKLBAZQPAMVQEU-UHFFFAOYSA-N 1 0 435.528 2.973 10 0 IFAERO Cc1ccc2oc(=O)c3cnn(CC(=O)Nc4ccccc4N4CC[NH+](C)CC4)c3c2c1 ZINC000020321916 563024516 /nfs/dbraw/zinc/02/45/16/563024516.db2.gz MFMOPHUIDZZWJE-UHFFFAOYSA-N 1 0 431.496 2.842 10 0 IFAERO CC(C)[NH+]1CCC(N2CCN(Cc3cc(F)ccc3-n3cccn3)C[C@@H]2CCO)CC1 ZINC000020783890 519670359 /nfs/dbraw/zinc/67/03/59/519670359.db2.gz WASICJVHTNXEMR-QHCPKHFHSA-N 1 0 429.584 2.753 10 0 IFAERO CC[C@H](C)C[NH+]1CCC([C@@]2(Cc3cccc(OC)c3)NC(=O)N(CCOC)C2=O)CC1 ZINC000011964069 523881566 /nfs/dbraw/zinc/88/15/66/523881566.db2.gz XJJAVEPLWUCSLF-MHECFPHRSA-N 1 0 431.577 2.933 10 0 IFAERO Cc1cccc(CN(CCC(=O)N2CC[NH2+]CC2)S(=O)(=O)c2cc(C)ccc2C)c1 ZINC000021534408 524381926 /nfs/dbraw/zinc/38/19/26/524381926.db2.gz OXQRBNVICCZCIA-UHFFFAOYSA-N 1 0 429.586 2.625 10 0 IFAERO C[C@@H](CCNC(=O)CN1c2cc(-c3cn(C)c4ccccc34)nn2CCC1=O)[NH+]1CCCC1 ZINC000021645697 524489167 /nfs/dbraw/zinc/48/91/67/524489167.db2.gz DFGCUJPENXIMJL-SFHVURJKSA-N 1 0 448.571 2.769 10 0 IFAERO O=S(=O)(CCCOc1ccc2c(c1)OCO2)NC1CC[NH+](Cc2ccccc2)CC1 ZINC000012440728 562982128 /nfs/dbraw/zinc/98/21/28/562982128.db2.gz KMVUWDSHABCTNJ-UHFFFAOYSA-N 1 0 432.542 2.768 10 0 IFAERO C[NH+]1CCN(c2ccc(N)cc2NC(=O)c2cccc(I)c2)CC1 ZINC000226258803 569177864 /nfs/dbraw/zinc/17/78/64/569177864.db2.gz PXULXWJHVHLFPC-UHFFFAOYSA-N 1 0 436.297 2.878 10 0 IFAERO O=C(N[C@H]1CCCCNC1=O)c1ccc(N2CCC([NH2+]Cc3cccs3)CC2)cc1 ZINC000011783821 132339557 /nfs/dbraw/zinc/33/95/57/132339557.db2.gz FFUIDNZIYVMUMM-NRFANRHFSA-N 1 0 426.586 2.905 10 0 IFAERO COc1cc(=O)n2c(c1C(=O)N1CCCC1)CC[N@@H+](Cc1ccnc3ccccc13)CC2 ZINC000020453140 522015700 /nfs/dbraw/zinc/01/57/00/522015700.db2.gz IGWOWBJWTPHUOP-UHFFFAOYSA-N 1 0 432.524 2.699 10 0 IFAERO C[N@H+](Cc1ccsc1)C1CCN(c2ccc(C(=O)NCCN3CCOCC3)cc2)CC1 ZINC000012163909 523483696 /nfs/dbraw/zinc/48/36/96/523483696.db2.gz QABGCVXMOUDNCO-UHFFFAOYSA-N 1 0 442.629 2.911 10 0 IFAERO CCn1ccnc1CNC(=O)C[C@H]1C(=O)NCC[N@H+]1CC(c1ccccc1)c1ccccc1 ZINC000012299898 523539925 /nfs/dbraw/zinc/53/99/25/523539925.db2.gz OWUXSMQKGXIGRY-QHCPKHFHSA-N 1 0 445.567 2.542 10 0 IFAERO CCOC(=O)N1CCC([NH+]2CCC3(CC2)C(=O)N(CCc2ccccc2)C(=O)N3C)CC1 ZINC000014742796 556439474 /nfs/dbraw/zinc/43/94/74/556439474.db2.gz NDGXGIZCPHTJPK-UHFFFAOYSA-N 1 0 442.560 2.579 10 0 IFAERO CN(C(=O)CCn1cnc2ccccc2c1=O)[C@@H]1CCC[N@@H+](C2Cc3ccccc3C2)C1 ZINC000023430661 557092116 /nfs/dbraw/zinc/09/21/16/557092116.db2.gz CPKDOGBEIFVGSA-OAQYLSRUSA-N 1 0 430.552 2.877 10 0 IFAERO O=C(C[S@](=O)Cc1ccco1)NCCCCOc1cc(C[NH+]2CCCCC2)ccn1 ZINC000077291745 568785233 /nfs/dbraw/zinc/78/52/33/568785233.db2.gz OXNROJCVYGRYJB-PMERELPUSA-N 1 0 433.574 2.885 10 0 in-vitro IFAERO O=C(C(c1ccccc1)c1ccccc1)N1CCN(c2cn[nH+]c(N3CCOCC3)c2)CC1 ZINC000224329855 568918679 /nfs/dbraw/zinc/91/86/79/568918679.db2.gz SMOAZPGXIOQLQA-UHFFFAOYSA-N 1 0 443.551 2.794 10 0 IFAERO C[NH+]1CCN(c2ccc(N)cc2NC(=O)c2ccccc2I)CC1 ZINC000226258788 569177843 /nfs/dbraw/zinc/17/78/43/569177843.db2.gz MDKYLKKWHUFRKM-UHFFFAOYSA-N 1 0 436.297 2.878 10 0 IFAERO CC[C@@]1(O)c2cc3n(c(=O)c2COC1=O)Cc1c-3nc2ccccc2c1CC[NH2+]C(C)C ZINC000000601814 193859055 /nfs/dbraw/zinc/85/90/55/193859055.db2.gz LNHWXBUNXOXMRL-RUZDIDTESA-N 1 0 433.508 2.620 10 0 IFAERO CC1CCN(C(=O)c2cc(NS(=O)(=O)c3ccccc3)ccc2N2CC[NH2+]CC2)CC1 ZINC000021664290 520988547 /nfs/dbraw/zinc/98/85/47/520988547.db2.gz BGORMHXGBPYEFF-UHFFFAOYSA-N 1 0 442.585 2.769 10 0 IFAERO O=C(c1cc(Cl)ccc1F)N1CCC([NH+]2CCC(C(=O)N3CCOCC3)CC2)CC1 ZINC000020908403 526609591 /nfs/dbraw/zinc/60/95/91/526609591.db2.gz BRWSXKJHHYPCGA-UHFFFAOYSA-N 1 0 437.943 2.655 10 0 IFAERO O=C(NCc1nnc2n1CC[N@@H+](Cc1ccnc3ccccc13)CC2)c1cccc(F)c1 ZINC000020599271 526839549 /nfs/dbraw/zinc/83/95/49/526839549.db2.gz RXAFAIVTNGQGOI-UHFFFAOYSA-N 1 0 430.487 2.954 10 0 IFAERO CCNc1cc(C)[nH+]c(N2CCN(S(=O)(=O)c3ccc4nc(C)sc4c3)CC2)n1 ZINC000009620886 535521012 /nfs/dbraw/zinc/52/10/12/535521012.db2.gz KXIFCWKWDSMECZ-UHFFFAOYSA-N 1 0 432.575 2.646 10 0 IFAERO O=C(CCC1=NS(=O)(=O)c2ccccc2N1)NC1CC[NH+](Cc2ccccc2)CC1 ZINC000033249997 556556820 /nfs/dbraw/zinc/55/68/20/556556820.db2.gz TWVGEATXBNBRKU-UHFFFAOYSA-N 1 0 426.542 2.760 10 0 IFAERO O=C(O[C@H]1C[NH+]2CCC1CC2)[C@@](O)(C/C=C/I)c1ccccc1 ZINC000013603574 562997053 /nfs/dbraw/zinc/99/70/53/562997053.db2.gz MMUQVFDMUDOFSH-UCPUOCAQSA-N 1 0 427.282 2.850 10 0 IFAERO O=C(CCc1nc(-c2ccccc2F)no1)NCCN1CC[NH+](Cc2ccccc2)CC1 ZINC000020155681 563023882 /nfs/dbraw/zinc/02/38/82/563023882.db2.gz SICFNZRLZZTLSV-UHFFFAOYSA-N 1 0 437.519 2.742 10 0 IFAERO Cc1ccc2c(c1)NC(=O)[C@@H](CC(=O)NCCCN1CC[NH+](C3CCCCC3)CC1)O2 ZINC000020379849 563024580 /nfs/dbraw/zinc/02/45/80/563024580.db2.gz ZWEPWZIIBLYBDB-JOCHJYFZSA-N 1 0 428.577 2.541 10 0 IFAERO CC(C)(C)OC(=O)CN(CC(=O)OC(C)(C)C)[C@H](CCCC[NH3+])C(=O)OC(C)(C)C ZINC000022048192 518791502 /nfs/dbraw/zinc/79/15/02/518791502.db2.gz SLEOTGKREMTOTD-MRXNPFEDSA-N 1 0 430.586 2.811 10 0 IFAERO CCCn1nc(C(=O)N2CCOCC2)c2c1CC[C@@H](N1CC[NH+](C3CCCCC3)CC1)C2 ZINC000023353728 521664646 /nfs/dbraw/zinc/66/46/46/521664646.db2.gz WWIUWCVEGGDBAD-OAQYLSRUSA-N 1 0 443.636 2.573 10 0 IFAERO CCn1nc(C(=O)NCc2ccncc2)c2c1CC[C@@H]([NH2+]Cc1ccc3c(c1)OCO3)C2 ZINC000014531196 523613124 /nfs/dbraw/zinc/61/31/24/523613124.db2.gz PJUQGWBXEXFYFR-GOSISDBHSA-N 1 0 433.512 2.604 10 0 IFAERO Cc1cc(C(=O)N2CCC(Oc3ccc(C(=O)NCC[NH+](C)C)cc3Cl)CC2)no1 ZINC000012468509 526239443 /nfs/dbraw/zinc/23/94/43/526239443.db2.gz WFTHTFSJRYVFQN-UHFFFAOYSA-N 1 0 434.924 2.611 10 0 IFAERO O[C@@H](Cn1ccc(C(F)(F)F)n1)C[NH+]1CCC(Nc2nccc(C(F)(F)F)n2)CC1 ZINC000004276660 527664558 /nfs/dbraw/zinc/66/45/58/527664558.db2.gz ULXNXRAQDGHOKO-GFCCVEGCSA-N 1 0 438.376 2.648 10 0 IFAERO COC(=O)CC[C@H]1C[N@H+](Cc2c[nH]nc2-c2ccc(OC)cc2)CC[C@H]1N1CCOCC1 ZINC000011784968 556352862 /nfs/dbraw/zinc/35/28/62/556352862.db2.gz RFOVIPHZDPEDNC-SIKLNZKXSA-N 1 0 442.560 2.561 10 0 IFAERO CC(C)[C@@H](NS(C)(=O)=O)c1nnc2n1CC[N@@H+](Cc1ccc3ccccc3c1)CC2 ZINC000011980628 556383460 /nfs/dbraw/zinc/38/34/60/556383460.db2.gz NNHJJINNOVDHRT-OAQYLSRUSA-N 1 0 427.574 2.736 10 0 IFAERO Cc1ccccc1CNC(=O)c1cnn2c1n(C)c1c(c2=O)C[N@@H+](Cc2ccccc2)CC1 ZINC000064836147 556503904 /nfs/dbraw/zinc/50/39/04/556503904.db2.gz CCOMIGWNWKZZRE-UHFFFAOYSA-N 1 0 441.535 2.830 10 0 IFAERO CC[NH+]1CCC(N2C[C@H](NC(=O)c3ccc(C(F)(F)F)cc3)C[C@H]2C(=O)OC)CC1 ZINC000011816168 556658219 /nfs/dbraw/zinc/65/82/19/556658219.db2.gz ZIBUIORNDSFJEV-AEFFLSMTSA-N 1 0 427.467 2.535 10 0 IFAERO CN(Cc1cc(C[C@@H]2CC[C@H](O)[C@@H](C[NH2+]C3CCOCC3)O2)no1)Cc1ccccc1 ZINC000096268990 560054274 /nfs/dbraw/zinc/05/42/74/560054274.db2.gz WEHUCCKRPPATKO-OEMFJLHTSA-N 1 0 429.561 2.526 10 0 IFAERO CN(Cc1ccc(S(=O)(=O)N2CCOCC2)cc1)c1ccc2c3c(cccc31)C(=[NH2+])N2 ZINC000000537989 562918106 /nfs/dbraw/zinc/91/81/06/562918106.db2.gz CVEGTZWWWRJCFK-UHFFFAOYSA-N 1 0 436.537 2.848 10 0 investigational IFAERO CC[NH+](CC)CC(=O)NCc1cc(-c2ccc(OC)c(I)c2)no1 ZINC000095553828 563181135 /nfs/dbraw/zinc/18/11/35/563181135.db2.gz YPXZZYNMDMMWTQ-UHFFFAOYSA-N 1 0 443.285 2.913 10 0 IFAERO O=C(C[S@@](=O)Cc1ccco1)NCCCCOc1cc(C[NH+]2CCCCC2)ccn1 ZINC000077291747 568785215 /nfs/dbraw/zinc/78/52/15/568785215.db2.gz OXNROJCVYGRYJB-SSEXGKCCSA-N 1 0 433.574 2.885 10 0 in-vitro IFAERO CC[NH+](CC)CCNC(=O)[C@H](C1CCCC1)N1CCN(C(=O)c2ccccc2C)CC1 ZINC000036256319 569586805 /nfs/dbraw/zinc/58/68/05/569586805.db2.gz VSKMDJGBUUTQIH-QHCPKHFHSA-N 1 0 428.621 2.770 10 0 IFAERO