smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C=CCCC(O)(CCC=C)c1ccc(C[N@@H+](Cc2ccco2)Cc2ccc(C)s2)o1 ZINC000036203521 518698818 /nfs/dbraw/zinc/69/88/18/518698818.db2.gz YGHHAKBWDATVNZ-UHFFFAOYSA-N 1 2 425.594 6.565 50 30 IKEALO C=CCCC(O)(CCC=C)c1ccc(C[N@H+](Cc2ccco2)Cc2ccc(C)s2)o1 ZINC000036203521 518698825 /nfs/dbraw/zinc/69/88/25/518698825.db2.gz YGHHAKBWDATVNZ-UHFFFAOYSA-N 1 2 425.594 6.565 50 30 IKEALO CCN(CC)c1ccc(C=[NH+]Nc2nnc(SCc3ccc(Cl)c(Cl)c3)[nH]2)cc1 ZINC000020608381 520881748 /nfs/dbraw/zinc/88/17/48/520881748.db2.gz ZSKKKOYTDVEDHU-FSJBWODESA-N 1 2 449.411 5.696 50 30 IKEALO CCC[NH+](CCC)Cc1c2c(ccc1O)C(=O)/C(=C/c1cc(Cl)cc3c1OCOC3)O2 ZINC000020648846 521648160 /nfs/dbraw/zinc/64/81/60/521648160.db2.gz NGWGGYWOKMYRKF-NHDPSOOVSA-N 1 2 443.927 5.150 50 30 IKEALO CCC[NH+](CCC)Cc1c2c(ccc1O)C(=O)/C(=C\c1cn(C)c3ccc(OC)cc13)O2 ZINC000020647124 521649190 /nfs/dbraw/zinc/64/91/90/521649190.db2.gz CWPWWNGWKLOONA-ZMOGYAJESA-N 1 2 434.536 5.131 50 30 IKEALO C[N@H+](CC(=O)Nc1nc(-c2ccc(F)cc2)cs1)Cc1ccc(Br)s1 ZINC000013019446 522405337 /nfs/dbraw/zinc/40/53/37/522405337.db2.gz SXEDIHCULOPGTI-UHFFFAOYSA-N 1 2 440.363 5.493 50 30 IKEALO C[N@@H+](CC(=O)Nc1nc(-c2ccc(F)cc2)cs1)Cc1ccc(Br)s1 ZINC000013019446 522405353 /nfs/dbraw/zinc/40/53/53/522405353.db2.gz SXEDIHCULOPGTI-UHFFFAOYSA-N 1 2 440.363 5.493 50 30 IKEALO CCn1cc(/C=C2/Oc3c(ccc(O)c3C[NH+](CC(C)C)CC(C)C)C2=O)c2ccccc21 ZINC000020648434 523304496 /nfs/dbraw/zinc/30/44/96/523304496.db2.gz KNZBUASZAPIDPL-LGJNPRDNSA-N 1 2 446.591 6.097 50 30 IKEALO CCn1cc(/C=C2/Oc3c(ccc(O)c3C[N@H+]3C[C@H](C)C[C@H](C)C3)C2=O)c2ccccc21 ZINC000013681157 523305245 /nfs/dbraw/zinc/30/52/45/523305245.db2.gz NZJVEMLDYNICJQ-HZTDBVLZSA-N 1 2 430.548 5.461 50 30 IKEALO CCn1cc(/C=C2/Oc3c(ccc(O)c3C[N@@H+]3C[C@H](C)C[C@H](C)C3)C2=O)c2ccccc21 ZINC000013681157 523305255 /nfs/dbraw/zinc/30/52/55/523305255.db2.gz NZJVEMLDYNICJQ-HZTDBVLZSA-N 1 2 430.548 5.461 50 30 IKEALO COc1ccc(/C=C2\Oc3c(ccc(O)c3C[NH+](CC(C)C)CC(C)C)C2=O)c(OC)c1 ZINC000020648127 523423304 /nfs/dbraw/zinc/42/33/04/523423304.db2.gz YNBICIBDNNADEA-MYKKPKGFSA-N 1 2 439.552 5.140 50 30 IKEALO C[N@@H+]1CCc2c(C#N)c(SCc3ccc(Cl)c(Cl)c3)nc(N3CCCC3)c2C1 ZINC000020663651 523994745 /nfs/dbraw/zinc/99/47/45/523994745.db2.gz VOURRRMZPSHLRS-UHFFFAOYSA-N 1 2 433.408 5.140 50 30 IKEALO C[N@H+]1CCc2c(C#N)c(SCc3ccc(Cl)c(Cl)c3)nc(N3CCCC3)c2C1 ZINC000020663651 523994750 /nfs/dbraw/zinc/99/47/50/523994750.db2.gz VOURRRMZPSHLRS-UHFFFAOYSA-N 1 2 433.408 5.140 50 30 IKEALO Cc1cc(C2=CSC(=C3C=CC(=NC(=O)c4ccco4)C=C3)[NH2+]2)c(C)n1C[C@H]1CCCO1 ZINC000012693137 524603408 /nfs/dbraw/zinc/60/34/08/524603408.db2.gz XSQBKRJUWPOFGY-HXUWFJFHSA-N 1 2 447.560 5.131 50 30 IKEALO Cc1cc(C2=CSC(=C3C=CC(=NC(=O)c4ccco4)C=C3)[NH2+]2)c(C)n1C[C@@H]1CCCO1 ZINC000012693131 524603840 /nfs/dbraw/zinc/60/38/40/524603840.db2.gz XSQBKRJUWPOFGY-FQEVSTJZSA-N 1 2 447.560 5.131 50 30 IKEALO C[C@H]1C[C@H](C)C[NH+](Cc2c3c(ccc2O)C(=O)/C(=C/c2ccc(Cl)cc2Cl)O3)C1 ZINC000020647088 524885675 /nfs/dbraw/zinc/88/56/75/524885675.db2.gz ASMRQDHESBTGRW-KJJUKEMKSA-N 1 2 432.347 5.793 50 30 IKEALO COc1ccc(OCc2cc(/C=C/C(=O)c3ccc(-n4cc[nH+]c4)cc3)ccc2OC)cc1 ZINC000013640485 524972572 /nfs/dbraw/zinc/97/25/72/524972572.db2.gz IIYXLHHZHOMYDA-QLKAYGNNSA-N 1 2 440.499 5.365 50 30 IKEALO Cc1cc(O)c(C[NH+](CC(C)C)CC(C)C)c2c1C(=O)/C(=C/c1cc3ccccc3o1)O2 ZINC000020650339 525314754 /nfs/dbraw/zinc/31/47/54/525314754.db2.gz OQJAVNIHGRVLGU-MSXFZWOLSA-N 1 2 433.548 6.177 50 30 IKEALO [NH2+]=C(NOC(=O)c1cccc(C(F)(F)F)c1)c1ccc(Oc2ccc(Cl)cc2)nc1 ZINC000012369854 526804518 /nfs/dbraw/zinc/80/45/18/526804518.db2.gz MXOMABNOTBNZMF-UHFFFAOYSA-N 1 2 435.789 5.023 50 30 IKEALO O=C(/C=C/c1ccc(Cl)c(Cl)c1)OC/C(Nc1ccccc1)=[NH+]/c1ccccc1 ZINC000012546895 527606599 /nfs/dbraw/zinc/60/65/99/527606599.db2.gz SQQTYZPTOSEOCV-WYMLVPIESA-N 1 2 425.315 6.392 50 30 IKEALO COc1ccc(OC)c([C@@H]2Nc3[nH+]c4ccccc4n3C(C)=C2C(=O)c2ccccc2)c1 ZINC000013838859 556317261 /nfs/dbraw/zinc/31/72/61/556317261.db2.gz MQMQMQMTYBPBLG-DEOSSOPVSA-N 1 2 425.488 5.334 50 30 IKEALO CC(C)(C)c1cc(Cl)c(O)c(N=CC2=CC(=[NH+]Nc3ccccc3Cl)C=CC2=O)c1 ZINC000013898855 556330886 /nfs/dbraw/zinc/33/08/86/556330886.db2.gz MLEUBUKHUXEAOM-AFDPEFSASA-N 1 2 442.346 7.868 50 30 IKEALO CCCCCCCCCCCCCCCCCCn1c2ccccc2[nH+]c1CCCCC ZINC000097985319 556999648 /nfs/dbraw/zinc/99/96/48/556999648.db2.gz GJQTYMXZYRFNJT-UHFFFAOYSA-N 1 2 440.760 10.031 50 30 IKEALO CCCCCCCCC(=O)N1CCN(c2nc(-c3cccc(C)c3)[nH+]c(C)c2CC)CC1 ZINC000098021465 557029114 /nfs/dbraw/zinc/02/91/14/557029114.db2.gz YBUGDFFUKKZGJM-UHFFFAOYSA-N 1 2 436.644 5.722 50 30 IKEALO Cc1ccc(C)c(N2CCN(/C(NC(=O)c3ccccc3)=[NH+]\c3cc(C)cc(C)c3)CC2)c1 ZINC000032946327 557031239 /nfs/dbraw/zinc/03/12/39/557031239.db2.gz ZAGPJLJEKMQVNP-UHFFFAOYSA-N 1 2 440.591 5.160 50 30 IKEALO O=C1/C(=N\c2cccc(C(F)(F)F)c2)c2ccccc2N1C[N@@H+]1CCc2ccccc2C1 ZINC000000716675 557148203 /nfs/dbraw/zinc/14/82/03/557148203.db2.gz WIKKNMOJGPBWRW-FAJYDZGRSA-N 1 2 435.449 5.189 50 30 IKEALO O=C1/C(=N\c2cccc(C(F)(F)F)c2)c2ccccc2N1C[N@H+]1CCc2ccccc2C1 ZINC000000716675 557148206 /nfs/dbraw/zinc/14/82/06/557148206.db2.gz WIKKNMOJGPBWRW-FAJYDZGRSA-N 1 2 435.449 5.189 50 30 IKEALO N#CCc1ccc(NC(=O)N2CC[NH+]([C@@H](c3ccccc3)c3ccc(Cl)cc3)CC2)cc1 ZINC000023332325 557344600 /nfs/dbraw/zinc/34/46/00/557344600.db2.gz UPSHCNCZQNNDHQ-VWLOTQADSA-N 1 2 444.966 5.345 50 30 IKEALO COc1ccc(/[NH+]=c2\c(Cc3ccc(C)cc3)c(C)c(C#N)c3[nH]c4ccccc4n32)cc1 ZINC000102884480 557409019 /nfs/dbraw/zinc/40/90/19/557409019.db2.gz PYSWQNYZCMIPPT-KDJFERLWSA-N 1 2 432.527 5.741 50 30 IKEALO N#Cc1nc(-c2ccc(OCc3ccc(Cl)cc3)cc2)oc1NCCCn1cc[nH+]c1 ZINC000002429009 562927600 /nfs/dbraw/zinc/92/76/00/562927600.db2.gz YZHDZFLNWPDUAT-UHFFFAOYSA-N 1 2 433.899 5.144 50 30 IKEALO N#C[C@H](C[NH+]1CCN(c2cccc(Cl)c2)CC1)[C@H](O)c1ccc(-c2ccccc2)cc1 ZINC000012526607 568742595 /nfs/dbraw/zinc/74/25/95/568742595.db2.gz MQMNMFLOTFXECD-ZEQKJWHPSA-N 1 2 431.967 5.002 50 30 IKEALO CCCC[NH+](CCCC)Cc1c2c(c(C)cc1O)C(=O)/C(=C/c1cc3ccccc3o1)O2 ZINC000032501340 568811551 /nfs/dbraw/zinc/81/15/51/568811551.db2.gz RCYVTNDOESHAPC-JLPGSUDCSA-N 1 2 433.548 6.465 50 30 IKEALO CCc1cccc(/[NH+]=C(/NC(=O)c2ccccc2)N2CCN(c3cc(C)ccc3C)CC2)c1 ZINC000015729142 568813343 /nfs/dbraw/zinc/81/33/43/568813343.db2.gz MICQKAZBHBNQOP-UHFFFAOYSA-N 1 2 440.591 5.106 50 30 IKEALO C=CCn1c(C[N@@H+](C)Cc2cccc(-c3ccccc3C)c2)nnc1SC[C@H]1CCCO1 ZINC000014994195 568827922 /nfs/dbraw/zinc/82/79/22/568827922.db2.gz MNOYHYIPFMHJQF-HSZRJFAPSA-N 1 2 448.636 5.343 50 30 IKEALO C=CCn1c(C[N@H+](C)Cc2cccc(-c3ccccc3C)c2)nnc1SC[C@H]1CCCO1 ZINC000014994195 568827923 /nfs/dbraw/zinc/82/79/23/568827923.db2.gz MNOYHYIPFMHJQF-HSZRJFAPSA-N 1 2 448.636 5.343 50 30 IKEALO Cc1cccc(/N=C2/c3ccccc3N(C[NH+]3CCC(Cc4ccccc4)CC3)C2=O)c1C ZINC000016349946 568877575 /nfs/dbraw/zinc/87/75/75/568877575.db2.gz SMTBYDUUOASGDS-HYOGKJQXSA-N 1 2 437.587 5.683 50 30 IKEALO COc1ccc(-c2nc3cc(/[NH+]=C/C=C/c4cccc(Br)c4)ccc3o2)cc1 ZINC000001922401 568923354 /nfs/dbraw/zinc/92/33/54/568923354.db2.gz SWOFXPMZCKNEKO-BZCVXYEQSA-N 1 2 433.305 6.682 50 30 IKEALO Clc1ccc(/C=C/C=[NH+]/c2ccc3oc(-c4cc(Cl)ccc4Cl)nc3c2)cc1 ZINC000001946594 568923699 /nfs/dbraw/zinc/92/36/99/568923699.db2.gz PSOZKQIGMSJVFV-ZOMGDLOTSA-N 1 2 427.718 7.871 50 30 IKEALO Clc1ccc2c(c1)[C@@H]([NH+]1CCN(N=Cc3ccccc3)CC1)Cc1ccccc1S2 ZINC000252599693 569193523 /nfs/dbraw/zinc/19/35/23/569193523.db2.gz DKCQAMZCNYTQPS-QHCPKHFHSA-N 1 2 434.008 5.740 50 30 IKEALO Cc1cc2nc(-c3cccc([NH+]=C/C=C/c4cccc(Br)c4)c3)oc2c(C)c1 ZINC000252625964 569203178 /nfs/dbraw/zinc/20/31/78/569203178.db2.gz QTDZWJFNXCCVQT-NEFBHXCRSA-N 1 2 431.333 7.290 50 30 IKEALO COc1ccc(C=NN2CC[NH+](Cc3ccccc3Cl)CC2)cc1OCc1ccccc1 ZINC000238924242 569268617 /nfs/dbraw/zinc/26/86/17/569268617.db2.gz RHUYASIFBKPRFF-UHFFFAOYSA-N 1 2 449.982 5.079 50 30 IKEALO CCCCC1CCC(c2nc(C#N)c(NC[C@@H](c3ccccc3)[NH+]3CCOCC3)o2)CC1 ZINC000027750358 569296514 /nfs/dbraw/zinc/29/65/14/569296514.db2.gz OKJUKSHRPFHBCQ-JVPYDEADSA-N 1 2 436.600 5.496 50 30 IKEALO COc1ccc(N2CC[NH+](C/C(=N\OCc3ccc(Cl)cc3)c3ccccc3)CC2)cc1 ZINC000020365808 569361925 /nfs/dbraw/zinc/36/19/25/569361925.db2.gz YFONROQUUZVUGQ-BYCLXTJYSA-N 1 2 449.982 5.092 50 30 IKEALO CCn1cc(/C=C2\Oc3c(ccc(O)c3C[N@@H+]3CCC[C@H](C)C3)C2=O)c2cc(OC)ccc21 ZINC000028182800 569408757 /nfs/dbraw/zinc/40/87/57/569408757.db2.gz CYWOHMRXGGESRQ-MHBHXDGASA-N 1 2 446.547 5.224 50 30 IKEALO CCn1cc(/C=C2\Oc3c(ccc(O)c3C[N@H+]3CCC[C@H](C)C3)C2=O)c2cc(OC)ccc21 ZINC000028182800 569408758 /nfs/dbraw/zinc/40/87/58/569408758.db2.gz CYWOHMRXGGESRQ-MHBHXDGASA-N 1 2 446.547 5.224 50 30 IKEALO CCn1cc(/C=C2\Oc3c(ccc(O)c3C[NH+]3CCCCCC3)C2=O)c2cc(OC)ccc21 ZINC000028182810 569408767 /nfs/dbraw/zinc/40/87/67/569408767.db2.gz RFWKINAAPLKRNK-QFEZKATASA-N 1 2 446.547 5.368 50 30 IKEALO CCn1cc(/C=C2\Oc3c(ccc(O)c3C[N@H+]3C[C@H](C)C[C@H](C)C3)C2=O)c2ccccc21 ZINC000028182838 569408929 /nfs/dbraw/zinc/40/89/29/569408929.db2.gz NZJVEMLDYNICJQ-RMHKOLRHSA-N 1 2 430.548 5.461 50 30 IKEALO CCn1cc(/C=C2\Oc3c(ccc(O)c3C[N@@H+]3C[C@H](C)C[C@H](C)C3)C2=O)c2ccccc21 ZINC000028182838 569408931 /nfs/dbraw/zinc/40/89/31/569408931.db2.gz NZJVEMLDYNICJQ-RMHKOLRHSA-N 1 2 430.548 5.461 50 30 IKEALO CCCC[NH+](CCCC)Cc1c2c(ccc1O)C(=O)/C(=C/c1cn(CC)c3ccccc13)O2 ZINC000028182836 569408995 /nfs/dbraw/zinc/40/89/95/569408995.db2.gz WEINRUDCSGIPGT-ONUIUJJFSA-N 1 2 446.591 6.385 50 30 IKEALO COc1ccc(-c2nc3cc(/[NH+]=C/C=C/c4ccccc4)ccc3o2)cc1Br ZINC000002756757 569420399 /nfs/dbraw/zinc/42/03/99/569420399.db2.gz CAUNZQPNEDHVSW-UAPAKVGBSA-N 1 2 433.305 6.682 50 30 IKEALO N#Cc1c(=O)[nH]c(-c2ccc(Nc3cc[nH+]c4cc(Cl)ccc34)cc2)cc1-c1ccccc1 ZINC000059128844 569459194 /nfs/dbraw/zinc/45/91/94/569459194.db2.gz QCBDENSGVLGQAJ-UHFFFAOYSA-N 1 2 448.913 6.526 50 30 IKEALO O=[N+]([O-])c1ccc2nc(-c3ccc(NC4=[NH+]CCCS4)cc3)cc(-c3ccccc3)c2c1 ZINC000009130836 569506197 /nfs/dbraw/zinc/50/61/97/569506197.db2.gz RQCKMMBUXRDLBK-UHFFFAOYSA-N 1 2 440.528 6.191 50 30 IKEALO C[N@H+](CC(=O)Nc1ccccc1SCC#N)Cc1ccc(-c2ccc(Cl)cc2)o1 ZINC000009502944 569541736 /nfs/dbraw/zinc/54/17/36/569541736.db2.gz DLFNTZGUSWFCAC-UHFFFAOYSA-N 1 2 425.941 5.286 50 30 IKEALO C[N@@H+](CC(=O)Nc1ccccc1SCC#N)Cc1ccc(-c2ccc(Cl)cc2)o1 ZINC000009502944 569541737 /nfs/dbraw/zinc/54/17/37/569541737.db2.gz DLFNTZGUSWFCAC-UHFFFAOYSA-N 1 2 425.941 5.286 50 30 IKEALO O=C1c2ccc(O)c(C[NH+]3CCCC3)c2O/C1=C\c1cc2cc(Br)ccc2o1 ZINC000009576519 569548135 /nfs/dbraw/zinc/54/81/35/569548135.db2.gz XQSFMPSDTNVLTQ-JAIQZWGSSA-N 1 2 440.293 5.113 50 30 IKEALO C=C(C)C(O)(C(=C)C)c1ccc(C[N@@H+](Cc2ccco2)Cc2cccc(OC)c2OC)o1 ZINC000036202312 518587894 /nfs/dbraw/zinc/58/78/94/518587894.db2.gz RGFHFFABWBLDOL-UHFFFAOYSA-N 1 2 437.536 5.432 50 30 IKEALO C=C(C)C(O)(C(=C)C)c1ccc(C[N@H+](Cc2ccco2)Cc2cccc(OC)c2OC)o1 ZINC000036202312 518587899 /nfs/dbraw/zinc/58/78/99/518587899.db2.gz RGFHFFABWBLDOL-UHFFFAOYSA-N 1 2 437.536 5.432 50 30 IKEALO C=C(C)[C@@H]1CC=C(C[N@H+](C)Cc2nnc(SCCCO)n2-c2cccc(Cl)c2)CC1 ZINC000012191697 518641904 /nfs/dbraw/zinc/64/19/04/518641904.db2.gz XDODDCIKLIWNKI-LJQANCHMSA-N 1 2 447.048 5.130 50 30 IKEALO C=C(C)[C@@H]1CC=C(C[N@@H+](C)Cc2nnc(SCCCO)n2-c2cccc(Cl)c2)CC1 ZINC000012191697 518641911 /nfs/dbraw/zinc/64/19/11/518641911.db2.gz XDODDCIKLIWNKI-LJQANCHMSA-N 1 2 447.048 5.130 50 30 IKEALO C=CCN(Cc1[nH+]ccn1Cc1ccc(Cl)c(Cl)c1)C(=O)c1ccc(Cl)cc1 ZINC000035979830 518801404 /nfs/dbraw/zinc/80/14/04/518801404.db2.gz DEKQWNDLFJJCNH-UHFFFAOYSA-N 1 2 434.754 5.720 50 30 IKEALO C=CCn1c(C[N@@H+](C)Cc2ccc(-c3ccccc3C)cc2)nnc1SC[C@H]1CCCO1 ZINC000055182730 519179296 /nfs/dbraw/zinc/17/92/96/519179296.db2.gz QWBYJVSUEFAZFR-HSZRJFAPSA-N 1 2 448.636 5.343 50 30 IKEALO C=CCn1c(C[N@H+](C)Cc2ccc(-c3ccccc3C)cc2)nnc1SC[C@H]1CCCO1 ZINC000055182730 519179298 /nfs/dbraw/zinc/17/92/98/519179298.db2.gz QWBYJVSUEFAZFR-HSZRJFAPSA-N 1 2 448.636 5.343 50 30 IKEALO C=CCn1c(Sc2nc(C[NH+]3CCCCC3)nc3sc(C)c(C)c32)nnc1C1CC1 ZINC000013003528 519259833 /nfs/dbraw/zinc/25/98/33/519259833.db2.gz VJOZMBWLUBVMIL-UHFFFAOYSA-N 1 2 440.642 5.100 50 30 IKEALO CC1(C)CCC[C@](C)(C#CC[NH+]2CCN(C3=Nc4ccccc4Oc4ccccc43)CC2)O1 ZINC000020648829 520361658 /nfs/dbraw/zinc/36/16/58/520361658.db2.gz NSPYZZFXRIZTQP-MUUNZHRXSA-N 1 2 443.591 5.229 50 30 IKEALO CCCC[NH+](CCCC)Cc1c2c(ccc1O)C(=O)/C(=C/c1ccc(Cl)cc1Cl)O2 ZINC000020647816 520495813 /nfs/dbraw/zinc/49/58/13/520495813.db2.gz BVRMDAIBQYJEHH-XKZIYDEJSA-N 1 2 448.390 6.717 50 30 IKEALO CCC[NH+](CCC)Cc1c2c(ccc1O)C(=O)/C(=C/c1cccc(Br)c1)O2 ZINC000013682591 521647633 /nfs/dbraw/zinc/64/76/33/521647633.db2.gz FGHKMABUYXVRHB-MOSHPQCFSA-N 1 2 430.342 5.393 50 30 IKEALO CCC[NH+](CCC)Cc1c2c(ccc1O)C(=O)/C(=C/c1ccc(-c3ccccc3)cc1)O2 ZINC000020650893 521647900 /nfs/dbraw/zinc/64/79/00/521647900.db2.gz UGOZTJDWKQPOEB-ITYLOYPMSA-N 1 2 427.544 6.297 50 30 IKEALO CCn1cc(/C=C2/Oc3c(ccc(O)c3C[NH+]3CCCCCC3)C2=O)c2cc(OC)ccc21 ZINC000020650742 523305749 /nfs/dbraw/zinc/30/57/49/523305749.db2.gz RFWKINAAPLKRNK-AFUMVMLFSA-N 1 2 446.547 5.368 50 30 IKEALO COc1ccc(/C=C2\Oc3c(ccc(O)c3C[NH+](CC(C)C)CC(C)C)C2=O)cc1OC ZINC000020647105 523420872 /nfs/dbraw/zinc/42/08/72/523420872.db2.gz AHWQLNSSMLRXOM-MSXFZWOLSA-N 1 2 439.552 5.140 50 30 IKEALO CCc1ccc(/N=C2/c3ccccc3N(C[NH+]3CCC(Cc4ccccc4)CC3)C2=O)cc1 ZINC000012413232 523875792 /nfs/dbraw/zinc/87/57/92/523875792.db2.gz NVVNULYIJWROEX-HYOGKJQXSA-N 1 2 437.587 5.629 50 30 IKEALO COc1ccc(OC)c(/C=C2\Oc3c(ccc(O)c3C[NH+](CC(C)C)CC(C)C)C2=O)c1 ZINC000020647280 524799206 /nfs/dbraw/zinc/79/92/06/524799206.db2.gz QPAHXOBLCNUXLM-MSXFZWOLSA-N 1 2 439.552 5.140 50 30 IKEALO Clc1c(Cl)c(Cl)c(NC(=[NH+]c2ccccc2)c2ccccc2)c(Cl)c1Cl ZINC000012563664 526924435 /nfs/dbraw/zinc/92/44/35/526924435.db2.gz STKYYUQQNRKMTG-UHFFFAOYSA-N 1 2 444.576 8.144 50 30 IKEALO O=C(/C=C\c1ccc(Cl)c(Cl)c1)OC/C(Nc1ccccc1)=[NH+]/c1ccccc1 ZINC000033481625 527654904 /nfs/dbraw/zinc/65/49/04/527654904.db2.gz SQQTYZPTOSEOCV-OWBHPGMISA-N 1 2 425.315 6.392 50 30 IKEALO Cc1cc(/C=C2\S/C(=N/c3ccc(C)cc3)NC2=O)c(C)n1-c1ccc([NH+](C)C)cc1 ZINC000002189425 555756290 /nfs/dbraw/zinc/75/62/90/555756290.db2.gz KBJYLXCDJFHQBD-HAHDFKILSA-N 1 2 430.577 5.360 50 30 IKEALO CCCCCCCCCCCCCCCCCCn1c2ccccc2[nH+]c1CCCO ZINC000008440026 556176087 /nfs/dbraw/zinc/17/60/87/556176087.db2.gz WYONYWPDGMNRNC-UHFFFAOYSA-N 1 2 428.705 8.223 50 30 IKEALO CC1(C)CC(=O)C2=C(C1)NC(Nc1nc3ccccc3s1)=[NH+][C@@H]2c1cccc(Cl)c1 ZINC000009109109 556247081 /nfs/dbraw/zinc/24/70/81/556247081.db2.gz OUFYNXNDCTWGAL-HXUWFJFHSA-N 1 2 436.968 5.705 50 30 IKEALO N#Cc1c(NC(=O)Cn2c3ccccc3[nH+]c2NCc2ccccc2)sc2c1CCCC2 ZINC000032957803 556444280 /nfs/dbraw/zinc/44/42/80/556444280.db2.gz CMVTYPHNCXKARW-UHFFFAOYSA-N 1 2 441.560 5.099 50 30 IKEALO CCCCCCCc1c(O)nc(SCC[NH+](CCC)CCC)n(-c2ccccc2)c1=O ZINC000097951593 556848585 /nfs/dbraw/zinc/84/85/85/556848585.db2.gz IDVHFFWTJZRDEL-UHFFFAOYSA-N 1 2 445.673 5.665 50 30 IKEALO CCCCCCCSc1nc2sc3c(c2c(=O)n1-c1ccccc1C)CC[N@@H+](C)C3 ZINC000097951208 556848841 /nfs/dbraw/zinc/84/88/41/556848841.db2.gz DOUVWBOLMGILIQ-UHFFFAOYSA-N 1 2 441.666 5.806 50 30 IKEALO CCCCCCCSc1nc2sc3c(c2c(=O)n1-c1ccccc1C)CC[N@H+](C)C3 ZINC000097951208 556848843 /nfs/dbraw/zinc/84/88/43/556848843.db2.gz DOUVWBOLMGILIQ-UHFFFAOYSA-N 1 2 441.666 5.806 50 30 IKEALO CCn1c2ccccc2c2cc(/C=N/N3CC[NH+](Cc4ccc(Cl)cc4)CC3)ccc21 ZINC000019849098 556930486 /nfs/dbraw/zinc/93/04/86/556930486.db2.gz UKLUKQFXADFNPT-MTDXEUNCSA-N 1 2 430.983 5.620 50 30 IKEALO N#Cc1c2c(sc1/N=C\c1cc(Cl)cc(Cl)c1O)C[N@H+](Cc1ccccc1)CC2 ZINC000101757396 557297217 /nfs/dbraw/zinc/29/72/17/557297217.db2.gz HOPHACXAULVFIX-RAWMCFOBSA-N 1 2 442.371 5.941 50 30 IKEALO N#Cc1c2c(sc1/N=C\c1cc(Cl)cc(Cl)c1O)C[N@@H+](Cc1ccccc1)CC2 ZINC000101757396 557297219 /nfs/dbraw/zinc/29/72/19/557297219.db2.gz HOPHACXAULVFIX-RAWMCFOBSA-N 1 2 442.371 5.941 50 30 IKEALO N#C[C@H](C[NH+]1CCN(c2cccc(Cl)c2)CC1)[C@@H](O)c1ccc(-c2ccccc2)cc1 ZINC000012526608 568742576 /nfs/dbraw/zinc/74/25/76/568742576.db2.gz MQMNMFLOTFXECD-BVAGGSTKSA-N 1 2 431.967 5.002 50 30 IKEALO N#C[C@@H](C[NH+]1CCN(c2cccc(Cl)c2)CC1)[C@H](O)c1ccc(-c2ccccc2)cc1 ZINC000012526609 568742593 /nfs/dbraw/zinc/74/25/93/568742593.db2.gz MQMNMFLOTFXECD-JYFHCDHNSA-N 1 2 431.967 5.002 50 30 IKEALO C=CCN(CC=C)/C(=[NH+]/c1sc(-c2ccccc2)nc1-c1ccccc1)c1ccc(C)cc1 ZINC000585152261 568872621 /nfs/dbraw/zinc/87/26/21/568872621.db2.gz HQHGGBVUQIBVEO-TVKQRKNISA-N 1 2 449.623 7.538 50 30 IKEALO Cc1cc2nc(-c3ccc(/[NH+]=C/C=C/c4cccc(Br)c4)cc3)oc2cc1C ZINC000001878339 568917311 /nfs/dbraw/zinc/91/73/11/568917311.db2.gz QIDWNTMDEVZCRT-ZLNXDXECSA-N 1 2 431.333 7.290 50 30 IKEALO N#Cc1nc([C@@H]2C[C@@H]2c2ccccc2)oc1NC[C@H](c1ccc(F)cc1F)[NH+]1CCCC1 ZINC000238882228 569137598 /nfs/dbraw/zinc/13/75/98/569137598.db2.gz CUSNQPJPCUMNGJ-TXTKFYIRSA-N 1 2 434.490 5.345 50 30 IKEALO Clc1ccccc1-c1nc2cc([NH+]=C/C=C\c3ccc(Br)cc3)ccc2o1 ZINC000252623004 569201876 /nfs/dbraw/zinc/20/18/76/569201876.db2.gz OHPYJYQMIULWFR-HRPWZSTBSA-N 1 2 437.724 7.326 50 30 IKEALO Clc1ccccc1-c1nc2cc([NH+]=C/C=C/c3ccc(Br)cc3)ccc2o1 ZINC000252623003 569201915 /nfs/dbraw/zinc/20/19/15/569201915.db2.gz OHPYJYQMIULWFR-HELKRTJESA-N 1 2 437.724 7.326 50 30 IKEALO Cc1cc2nc(-c3cccc([NH+]=C/C=C\c4cccc(Br)c4)c3)oc2c(C)c1 ZINC000252625965 569203206 /nfs/dbraw/zinc/20/32/06/569203206.db2.gz QTDZWJFNXCCVQT-XYDYVDLRSA-N 1 2 431.333 7.290 50 30 IKEALO O=C(Nc1ccc([NH+]=C/C=C/c2ccc(Cl)cc2)cc1)c1ccc(Cl)cc1Cl ZINC000252627042 569203296 /nfs/dbraw/zinc/20/32/96/569203296.db2.gz RKVOIYPIDGWDSG-VPBYINSUSA-N 1 2 429.734 7.315 50 30 IKEALO Cc1[nH+]c2cc(CNC(=O)c3cnn(-c4ccc(F)cc4)c3C(C)C)ccc2n1C1CC1 ZINC000328590121 569316831 /nfs/dbraw/zinc/31/68/31/569316831.db2.gz DEEAASRZNDGFNR-UHFFFAOYSA-N 1 2 431.515 5.633 50 30 IKEALO COc1c2c(cc3c1[C@H](C#CCOc1cc(C)c(Cl)cc1C(C)C)[N@H+](C)CC3)OCO2 ZINC000020410457 569364018 /nfs/dbraw/zinc/36/40/18/569364018.db2.gz SCRVHZJAEBYCPQ-FQEVSTJZSA-N 1 2 441.955 5.121 50 30 biogenic IKEALO COc1c2c(cc3c1[C@H](C#CCOc1cc(C)c(Cl)cc1C(C)C)[N@@H+](C)CC3)OCO2 ZINC000020410457 569364019 /nfs/dbraw/zinc/36/40/19/569364019.db2.gz SCRVHZJAEBYCPQ-FQEVSTJZSA-N 1 2 441.955 5.121 50 30 biogenic IKEALO CCn1cc(/C=C2\Oc3c(ccc(O)c3C[NH+]3C[C@@H](C)C[C@H](C)C3)C2=O)c2ccccc21 ZINC000028182842 569408892 /nfs/dbraw/zinc/40/88/92/569408892.db2.gz NZJVEMLDYNICJQ-AXKXHUOPSA-N 1 2 430.548 5.461 50 30 IKEALO C=CCOc1ccc(C[N@H+](C)CC(=O)Nc2ccc(Cl)cc2C(=O)c2ccccc2)cc1 ZINC000002646169 569414238 /nfs/dbraw/zinc/41/42/38/569414238.db2.gz JGWNAMGKENZHPV-UHFFFAOYSA-N 1 2 448.950 5.206 50 30 IKEALO C=CCOc1ccc(C[N@@H+](C)CC(=O)Nc2ccc(Cl)cc2C(=O)c2ccccc2)cc1 ZINC000002646169 569414240 /nfs/dbraw/zinc/41/42/40/569414240.db2.gz JGWNAMGKENZHPV-UHFFFAOYSA-N 1 2 448.950 5.206 50 30 IKEALO Oc1ccc(/[NH+]=C/C=C/c2ccc(Cl)cc2Cl)cc1-c1nc2ccccc2s1 ZINC000002756857 569420353 /nfs/dbraw/zinc/42/03/53/569420353.db2.gz FSCVJISZUKFERC-UMKNWRDPSA-N 1 2 425.340 7.391 50 30 IKEALO CCCCCCCCCCCCCCNc1c2ccccc2[nH+]c2c1C(=O)CC(C)(C)C2 ZINC000008453857 569465163 /nfs/dbraw/zinc/46/51/63/569465163.db2.gz ZGUUWQAJJCXSKT-UHFFFAOYSA-N 1 2 436.684 8.503 50 30 IKEALO Cc1ccc(C[C@H](C#N)Sc2nnc([C@@H](C)[NH+]3CCCCC3)n2-c2ccc(F)cc2)cc1 ZINC000009127134 569505099 /nfs/dbraw/zinc/50/50/99/569505099.db2.gz FTXQUHLYBKMXMY-AUSIDOKSSA-N 1 2 449.599 5.489 50 30 IKEALO Cc1ccc(C[C@@H](C#N)Sc2nnc([C@H](C)[NH+]3CCCCC3)n2-c2ccc(F)cc2)cc1 ZINC000009127135 569505116 /nfs/dbraw/zinc/50/51/16/569505116.db2.gz FTXQUHLYBKMXMY-CVDCTZTESA-N 1 2 449.599 5.489 50 30 IKEALO Oc1c(C=[NH+]Nc2ncnc3scc(-c4ccccc4)c32)cc2c3c1CCCN3CCC2 ZINC000009293579 569520275 /nfs/dbraw/zinc/52/02/75/569520275.db2.gz NSBBHYXZLSLVGW-XODNFHPESA-N 1 2 441.560 5.209 50 30 IKEALO C=CCn1c2ccccc2[nH+]c1NCc1cc(Br)cc(Br)c1O ZINC000009435211 569534794 /nfs/dbraw/zinc/53/47/94/569534794.db2.gz KLBBBOFJNKBLAW-UHFFFAOYSA-N 1 2 437.135 5.065 50 30 IKEALO C=C(C(=O)c1ccccc1)[C@H](c1ccccc1)[C@H](C[NH+]1CCOCC1)C(=O)c1ccccc1 ZINC000013564406 518584655 /nfs/dbraw/zinc/58/46/55/518584655.db2.gz FYGNZWIUSAWRQA-RRPNLBNLSA-N 1 2 439.555 5.041 50 30 IKEALO C=CCN(Cc1[nH+]ccn1Cc1ccc(Cl)c(Cl)c1)C(=O)c1cccc(OC)c1 ZINC000035979831 518801831 /nfs/dbraw/zinc/80/18/31/518801831.db2.gz ZRYKPVCICUEQHU-UHFFFAOYSA-N 1 2 430.335 5.075 50 30 IKEALO C=CCn1c(C[N@@H+](C)Cc2ccc(-c3ccccc3C)cc2)nnc1SC[C@@H]1CCCO1 ZINC000055182729 519179565 /nfs/dbraw/zinc/17/95/65/519179565.db2.gz QWBYJVSUEFAZFR-QHCPKHFHSA-N 1 2 448.636 5.343 50 30 IKEALO C=CCn1c(C[N@H+](C)Cc2ccc(-c3ccccc3C)cc2)nnc1SC[C@@H]1CCCO1 ZINC000055182729 519179571 /nfs/dbraw/zinc/17/95/71/519179571.db2.gz QWBYJVSUEFAZFR-QHCPKHFHSA-N 1 2 448.636 5.343 50 30 IKEALO CC(C)(O)C#Cc1ccc(C[N@@H+]2CCc3c4ccccc4[nH]c3[C@@H]2c2cccc(O)c2)cc1 ZINC000020999283 519332455 /nfs/dbraw/zinc/33/24/55/519332455.db2.gz ZHFAJQYSASOATN-NDEPHWFRSA-N 1 2 436.555 5.144 50 30 IKEALO CC(C)(O)C#Cc1ccc(C[N@H+]2CCc3c4ccccc4[nH]c3[C@@H]2c2cccc(O)c2)cc1 ZINC000020999283 519332464 /nfs/dbraw/zinc/33/24/64/519332464.db2.gz ZHFAJQYSASOATN-NDEPHWFRSA-N 1 2 436.555 5.144 50 30 IKEALO CC(C)C[NH+](Cc1c2c(ccc1O)C(=O)/C(=C/c1ccc(Cl)cc1Cl)O2)CC(C)C ZINC000013682392 519717867 /nfs/dbraw/zinc/71/78/67/519717867.db2.gz JQULBHOFWPHMQW-AFPJDJCSSA-N 1 2 448.390 6.429 50 30 IKEALO CCCC[NH+](CCCC)Cc1c2c(ccc1O)C(=O)/C(=C/c1c(Cl)cccc1Cl)O2 ZINC000020650017 520495636 /nfs/dbraw/zinc/49/56/36/520495636.db2.gz RWQVKVXQJZLEOR-HMAPJEAMSA-N 1 2 448.390 6.717 50 30 IKEALO CCCC[NH+](CCCC)Cc1c2c(ccc1O)C(=O)/C(=C\c1cn(CC)c3ccccc13)O2 ZINC000020648360 520496156 /nfs/dbraw/zinc/49/61/56/520496156.db2.gz WEINRUDCSGIPGT-YZSQISJMSA-N 1 2 446.591 6.385 50 30 IKEALO CCCC[NH+](CCCC)Cc1c2c(ccc1O)C(=O)/C(=C/c1ccc(C(=O)OC)cc1)O2 ZINC000020663572 520496843 /nfs/dbraw/zinc/49/68/43/520496843.db2.gz CWPAXVVMKCWARC-KQWNVCNZSA-N 1 2 437.536 5.197 50 30 IKEALO CCC[NH+](CCC)Cc1c2c(ccc1O)C(=O)/C(=C\c1cn(CC)c3ccc(OC)cc13)O2 ZINC000020647119 521649372 /nfs/dbraw/zinc/64/93/72/521649372.db2.gz YQNUFVWNSQQJSQ-AFUMVMLFSA-N 1 2 448.563 5.614 50 30 IKEALO CCn1cc(/C=C2/Oc3c(ccc(O)c3C[N@@H+]3CCCC[C@@H]3C)C2=O)c2cc(OC)ccc21 ZINC000020649756 523305591 /nfs/dbraw/zinc/30/55/91/523305591.db2.gz MMZUPYWJHZJXHG-GDQCRLHRSA-N 1 2 446.547 5.366 50 30 IKEALO CCn1cc(/C=C2/Oc3c(ccc(O)c3C[N@H+]3CCCC[C@@H]3C)C2=O)c2cc(OC)ccc21 ZINC000020649756 523305596 /nfs/dbraw/zinc/30/55/96/523305596.db2.gz MMZUPYWJHZJXHG-GDQCRLHRSA-N 1 2 446.547 5.366 50 30 IKEALO COc1cccc(/C=C2\Oc3c(ccc(O)c3C[NH+](CC(C)C)CC(C)C)C2=O)c1OC ZINC000020650982 525767013 /nfs/dbraw/zinc/76/70/13/525767013.db2.gz UQNYGRMLIMRYTC-FMCGGJTJSA-N 1 2 439.552 5.140 50 30 IKEALO C[C@@H](O[C@H]1OCC[NH2+][C@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 ZINC000089224316 525915825 /nfs/dbraw/zinc/91/58/25/525915825.db2.gz AFBDSAJOMZYQAI-CNOZUTPLSA-N 1 2 437.355 5.628 50 30 world IKEALO N#Cc1c(-c2ccc(Cl)cc2)cc(-c2cccs2)nc1SCC[NH+]1CCOCC1 ZINC000020814256 526515832 /nfs/dbraw/zinc/51/58/32/526515832.db2.gz GNONEPDKKDHPSG-UHFFFAOYSA-N 1 2 442.009 5.426 50 30 IKEALO N#Cc1ccccc1Cn1c(C[NH+]2CCCCC2)nc2scc(-c3cccs3)c2c1=O ZINC000012865614 526739048 /nfs/dbraw/zinc/73/90/48/526739048.db2.gz CHHHQMHGNFIRBJ-UHFFFAOYSA-N 1 2 446.601 5.092 50 30 IKEALO CCCCCCCCCCCCCCCCNc1c2ccccc2[nH+]c2c1C(=O)CCC2 ZINC000008453875 556184790 /nfs/dbraw/zinc/18/47/90/556184790.db2.gz COXXMAXAHUIFES-UHFFFAOYSA-N 1 2 436.684 8.647 50 30 IKEALO N#Cc1c(/[NH+]=C/N2CCCCCC2)n(Cc2ccco2)c(-c2ccccc2)c1-c1ccccc1 ZINC000013895488 556328939 /nfs/dbraw/zinc/32/89/39/556328939.db2.gz SQCNKEDYQDNTNZ-DFKUXCBWSA-N 1 2 448.570 6.871 50 30 IKEALO CCCCCCCSc1nc2sc3c(c2c(=O)n1-c1ccc(C)cc1)CC[N@@H+](C)C3 ZINC000097950326 556848495 /nfs/dbraw/zinc/84/84/95/556848495.db2.gz NFFHHPNVJGRSRY-UHFFFAOYSA-N 1 2 441.666 5.806 50 30 IKEALO CCCCCCCSc1nc2sc3c(c2c(=O)n1-c1ccc(C)cc1)CC[N@H+](C)C3 ZINC000097950326 556848499 /nfs/dbraw/zinc/84/84/99/556848499.db2.gz NFFHHPNVJGRSRY-UHFFFAOYSA-N 1 2 441.666 5.806 50 30 IKEALO CC(C)(C)c1cc(/C=N/N2CC[NH+](Cc3ccc(Cl)cc3)CC2)cc(C(C)(C)C)c1O ZINC000019773327 556913502 /nfs/dbraw/zinc/91/35/02/556913502.db2.gz DMOZLAGCWRPREW-OGLMXYFKSA-N 1 2 442.047 5.792 50 30 IKEALO COc1ccc(/C=N/N2CC[NH+](Cc3ccc(Cl)cc3)CC2)cc1OCc1ccccc1 ZINC000019879327 556936455 /nfs/dbraw/zinc/93/64/55/556936455.db2.gz BPHOMYDPLZNYIT-MTDXEUNCSA-N 1 2 449.982 5.079 50 30 IKEALO CCCCCCCc1ccc(-c2c3c(nc(/C=C/[NH+](C)C)c2C#N)-c2ccccc2C3=O)cc1 ZINC000100916134 557201681 /nfs/dbraw/zinc/20/16/81/557201681.db2.gz RKKPDGNHCPTFHE-VHEBQXMUSA-N 1 2 449.598 6.877 50 30 IKEALO COc1ccccc1/N=C1/c2ccccc2N(C[NH+]2CCC(Cc3ccccc3)CC2)C1=O ZINC000101002688 557213309 /nfs/dbraw/zinc/21/33/09/557213309.db2.gz YLNFZQMYLJAABO-OHYPFYFLSA-N 1 2 439.559 5.075 50 30 IKEALO CCCCCCCCCCCCCCCCn1c2ccccc2n(CC(=O)OCC)c1=[NH2+] ZINC000102465847 557323563 /nfs/dbraw/zinc/32/35/63/557323563.db2.gz JHFUICPMGVSGIF-UHFFFAOYSA-N 1 2 443.676 6.967 50 30 IKEALO CC(=O)Nc1ccc(/[NH+]=c2\c(CCC(C)C)c(C)c(C#N)c3[nH]c4ccccc4n32)cc1 ZINC000102594432 557357220 /nfs/dbraw/zinc/35/72/20/557357220.db2.gz GNXUCUUHPLMRJD-XLVZBRSZSA-N 1 2 425.536 5.380 50 30 IKEALO CCCCCCCC(=O)N1CCN(c2nc(C)[nH+]c(C)c2Cc2ccc(Cl)cc2)CC1 ZINC000102992334 557415670 /nfs/dbraw/zinc/41/56/70/557415670.db2.gz DTLGKSNFUUUAQX-UHFFFAOYSA-N 1 2 443.035 5.347 50 30 IKEALO CCCCCCCC(=O)N1CCCN(c2nc(C)[nH+]c(CC)c2Cc2ccccc2)CC1 ZINC000102992200 557415747 /nfs/dbraw/zinc/41/57/47/557415747.db2.gz DSOAEGFXJHEDBD-UHFFFAOYSA-N 1 2 436.644 5.337 50 30 IKEALO CCCCCCCCCCCCCCCCCC/[NH+]=C(\C)c1ccc2ccccc2c1O ZINC000103946147 557442821 /nfs/dbraw/zinc/44/28/21/557442821.db2.gz INGLVGYOCHRDMO-GKPLWNPISA-N 1 2 437.712 9.616 50 30 IKEALO CC[C@@H](C)c1ccc(NC(NC(=O)c2ccc(F)c(Cl)c2)=[NH+]Cc2ccncc2)cc1 ZINC000045940430 557548875 /nfs/dbraw/zinc/54/88/75/557548875.db2.gz ABKPMXPREWLUPG-MRXNPFEDSA-N 1 2 438.934 5.595 50 30 IKEALO N#Cc1nc(-c2ccc(OCc3ccccc3Cl)cc2)oc1NCCCn1cc[nH+]c1 ZINC000002419734 562927533 /nfs/dbraw/zinc/92/75/33/562927533.db2.gz RZQXXXPUPIMROL-UHFFFAOYSA-N 1 2 433.899 5.144 50 30 IKEALO Cc1ccc(C(=O)N/C(=[NH+]/c2cccc(C)c2)N2CCN(c3cc(C)ccc3C)CC2)cc1 ZINC000015729067 568813233 /nfs/dbraw/zinc/81/32/33/568813233.db2.gz OUWGWIQLERTXCD-UHFFFAOYSA-N 1 2 440.591 5.160 50 30 IKEALO COc1cccc(NC(NC(=O)c2ccccc2Cl)=[NH+]CCc2c[nH]c3ccccc23)c1 ZINC000015728929 568813264 /nfs/dbraw/zinc/81/32/64/568813264.db2.gz NHPFAAJJVMQPPW-UHFFFAOYSA-N 1 2 446.938 5.080 50 30 IKEALO CC(C)(C)c1cc(/[NH+]=C/C=C\C2=C3N(CCC2)c2ccccc2C3(C)C)cc(C(C)(C)C)c1 ZINC000006142335 568845401 /nfs/dbraw/zinc/84/54/01/568845401.db2.gz PQNSURMKLICNHT-ZDQSCIKASA-N 1 2 440.675 8.386 50 30 IKEALO CC1(C)C(=S)N(c2ccccc2Cl)/C(=N/C2CCCCC2)[C@H]1[NH+]1CCSCC1 ZINC000015861714 568848409 /nfs/dbraw/zinc/84/84/09/568848409.db2.gz KIBGZXXEKNJNQP-ICBALBMBSA-N 1 2 436.090 5.662 50 30 IKEALO C=CC[C@@H](c1cccc(Cl)c1)N(CCC[NH+]1CCOCC1)C(=O)Nc1ccccc1 ZINC000019851493 568855277 /nfs/dbraw/zinc/85/52/77/568855277.db2.gz HDXYEAZGUNXZCQ-QHCPKHFHSA-N 1 2 427.976 5.214 50 30 IKEALO Brc1cccc(-c2nc3cc([NH+]=C/C=C/c4ccc5c(c4)OCO5)ccc3o2)c1 ZINC000252624252 569202667 /nfs/dbraw/zinc/20/26/67/569202667.db2.gz PKDUHMHSMTVTIK-MMFJBHRBSA-N 1 2 447.288 6.402 50 30 IKEALO COc1cc(C=NN2CC[NH+](Cc3ccccc3Cl)CC2)ccc1OCc1ccccc1 ZINC000238937452 569268690 /nfs/dbraw/zinc/26/86/90/569268690.db2.gz VNDRUXQCBKDZQX-UHFFFAOYSA-N 1 2 449.982 5.079 50 30 IKEALO O=[N+]([O-])c1ccc(N2CCC(C(F)(F)F)CC2)c(/C=[NH+]/OCc2ccc(Cl)cc2)c1 ZINC000263639765 569282432 /nfs/dbraw/zinc/28/24/32/569282432.db2.gz IAJBIAKAIMQPBU-BRJLIKDPSA-N 1 2 441.837 5.578 50 30 IKEALO N#Cc1ccc(Cn2c(C[NH+]3CCCCC3)nc3scc(-c4cccs4)c3c2=O)cc1 ZINC000012978122 569305691 /nfs/dbraw/zinc/30/56/91/569305691.db2.gz ANGPVBZSOTZICL-UHFFFAOYSA-N 1 2 446.601 5.092 50 30 IKEALO O=C1/C(=N\c2ccccc2F)c2ccccc2N1C[NH+]1CCC(Cc2ccccc2)CC1 ZINC000020034401 569332664 /nfs/dbraw/zinc/33/26/64/569332664.db2.gz XANBXDZWZISNGF-WCTVFOPTSA-N 1 2 427.523 5.205 50 30 IKEALO C=C(C(=O)c1ccccc1)[C@@H](c1ccccc1)[C@@H](C[NH+]1CCOCC1)C(=O)c1ccccc1 ZINC000020065608 569333173 /nfs/dbraw/zinc/33/31/73/569333173.db2.gz FYGNZWIUSAWRQA-SXOMAYOGSA-N 1 2 439.555 5.041 50 30 IKEALO CCn1cc(C[N@H+](C)CC(=O)Nc2nc(-c3ccc(Cl)cc3Cl)cs2)c(C)n1 ZINC000020215339 569356664 /nfs/dbraw/zinc/35/66/64/569356664.db2.gz RJXHFWUIUOYRMF-UHFFFAOYSA-N 1 2 438.384 5.362 50 30 IKEALO CCn1cc(C[N@@H+](C)CC(=O)Nc2nc(-c3ccc(Cl)cc3Cl)cs2)c(C)n1 ZINC000020215339 569356666 /nfs/dbraw/zinc/35/66/66/569356666.db2.gz RJXHFWUIUOYRMF-UHFFFAOYSA-N 1 2 438.384 5.362 50 30 IKEALO CC(C)C[NH+](Cc1c2c(ccc1O)C(=O)/C(=C/c1cn(C)c3ccccc13)O2)CC(C)C ZINC000028182432 569408532 /nfs/dbraw/zinc/40/85/32/569408532.db2.gz FTSBTGHEAVTOLG-ROTLSHHCSA-N 1 2 432.564 5.614 50 30 IKEALO CCn1cc(/C=C2\Oc3c(ccc(O)c3C[N@@H+]3CCCC[C@H]3C)C2=O)c2cc(OC)ccc21 ZINC000028182794 569408748 /nfs/dbraw/zinc/40/87/48/569408748.db2.gz MMZUPYWJHZJXHG-DPKCJYKSSA-N 1 2 446.547 5.366 50 30 IKEALO CCn1cc(/C=C2\Oc3c(ccc(O)c3C[N@H+]3CCCC[C@H]3C)C2=O)c2cc(OC)ccc21 ZINC000028182794 569408749 /nfs/dbraw/zinc/40/87/49/569408749.db2.gz MMZUPYWJHZJXHG-DPKCJYKSSA-N 1 2 446.547 5.366 50 30 IKEALO C=CCn1c(=O)c2c(-c3ccccc3)csc2nc1SCc1cn2ccccc2[nH+]1 ZINC000009090772 569501108 /nfs/dbraw/zinc/50/11/08/569501108.db2.gz HWZZENDUTNWDBF-UHFFFAOYSA-N 1 2 430.558 5.251 50 30 IKEALO C#CC[N@@H+](Cc1ccc(OC(=O)OC(C)(C)C)c(OC)c1)Cc1ccc2ccccc2n1 ZINC000096009226 518260028 /nfs/dbraw/zinc/26/00/28/518260028.db2.gz ZNGHIYLDRMOFSN-UHFFFAOYSA-N 1 2 432.520 5.193 50 30 IKEALO C#CC[N@H+](Cc1ccc(OC(=O)OC(C)(C)C)c(OC)c1)Cc1ccc2ccccc2n1 ZINC000096009226 518260040 /nfs/dbraw/zinc/26/00/40/518260040.db2.gz ZNGHIYLDRMOFSN-UHFFFAOYSA-N 1 2 432.520 5.193 50 30 IKEALO C=CCN(Cc1[nH+]ccn1Cc1ccc(C(F)(F)F)cc1)C(=O)c1ccc(Cl)cc1 ZINC000035981352 518800075 /nfs/dbraw/zinc/80/00/75/518800075.db2.gz XFGADRVFHJGZCV-UHFFFAOYSA-N 1 2 433.861 5.432 50 30 IKEALO CC(C)(O)C#Cc1ccc(C[N@@H+]2CCc3c4ccccc4[nH]c3[C@H]2c2cccc(O)c2)cc1 ZINC000020999284 519332227 /nfs/dbraw/zinc/33/22/27/519332227.db2.gz ZHFAJQYSASOATN-MUUNZHRXSA-N 1 2 436.555 5.144 50 30 IKEALO CC(C)(O)C#Cc1ccc(C[N@H+]2CCc3c4ccccc4[nH]c3[C@H]2c2cccc(O)c2)cc1 ZINC000020999284 519332234 /nfs/dbraw/zinc/33/22/34/519332234.db2.gz ZHFAJQYSASOATN-MUUNZHRXSA-N 1 2 436.555 5.144 50 30 IKEALO CC(C)C[NH+](Cc1c2c(ccc1O)C(=O)/C(=C/c1c(F)cccc1Cl)O2)CC(C)C ZINC000020650856 519717830 /nfs/dbraw/zinc/71/78/30/519717830.db2.gz HNJWVSUANJKIDK-YVNNLAQVSA-N 1 2 431.935 5.915 50 30 IKEALO CC(C)C[NH+](Cc1c2c(ccc1O)C(=O)/C(=C\c1cn(C)c3ccccc13)O2)CC(C)C ZINC000020648698 519718196 /nfs/dbraw/zinc/71/81/96/519718196.db2.gz FTSBTGHEAVTOLG-BRJLIKDPSA-N 1 2 432.564 5.614 50 30 IKEALO CCCCCCCC(=O)N1CCN(c2nc(C)[nH+]c(C)c2Cc2ccccc2Cl)CC1 ZINC000098021327 519961947 /nfs/dbraw/zinc/96/19/47/519961947.db2.gz AWFZNGZUDJNSBR-UHFFFAOYSA-N 1 2 443.035 5.347 50 30 IKEALO CCCCCCCCn1c2ccccc2[nH+]c1NCc1cc(Br)ccc1O ZINC000001824855 520051320 /nfs/dbraw/zinc/05/13/20/520051320.db2.gz PWUHFMGJAIGCFS-UHFFFAOYSA-N 1 2 430.390 6.477 50 30 IKEALO CCCC[NH+](CCCC)Cc1c2c(ccc1O)C(=O)/C(=C/c1ccc(OC)c(OC)c1)O2 ZINC000020647375 520495651 /nfs/dbraw/zinc/49/56/51/520495651.db2.gz WHEQHRIFFBTEKK-JLPGSUDCSA-N 1 2 439.552 5.428 50 30 IKEALO CCCC[NH+](CCCC)Cc1c2c(c(C)cc1O)C(=O)/C(=C\c1cc3ccccc3o1)O2 ZINC000020649852 520496485 /nfs/dbraw/zinc/49/64/85/520496485.db2.gz RCYVTNDOESHAPC-LFVJCYFKSA-N 1 2 433.548 6.465 50 30 IKEALO CCN(CC)c1ccc(C=[NH+]Nc2ncnc3sc4c(c32)C[C@@H](C(C)(C)CC)CC4)cc1 ZINC000033097086 520884640 /nfs/dbraw/zinc/88/46/40/520884640.db2.gz TZKRCBPRLXRXGF-KQACQGCHSA-N 1 2 449.668 6.525 50 30 IKEALO CCC[NH+](CCC)Cc1c2c(ccc1O)C(=O)/C(=C/c1ccccc1Br)O2 ZINC000013655797 521647687 /nfs/dbraw/zinc/64/76/87/521647687.db2.gz SKZZOBVMDFGFNN-MOSHPQCFSA-N 1 2 430.342 5.393 50 30 IKEALO CCn1cc(/C=C2/Oc3c(ccc(O)c3C[NH+]3CCC(C)CC3)C2=O)c2cc(OC)ccc21 ZINC000020650793 523303636 /nfs/dbraw/zinc/30/36/36/523303636.db2.gz CMBHOEYVCJCPAT-DHRITJCHSA-N 1 2 446.547 5.224 50 30 IKEALO CCn1cc(/C=C2/Oc3c(ccc(O)c3C[NH+]3C[C@@H](C)C[C@H](C)C3)C2=O)c2ccccc21 ZINC000020650222 523304137 /nfs/dbraw/zinc/30/41/37/523304137.db2.gz NZJVEMLDYNICJQ-UKDLMXTDSA-N 1 2 430.548 5.461 50 30 IKEALO COc1ccc(/C=C/C(=O)c2ccc(-n3cc[nH+]c3)cc2)cc1COc1ccccc1Cl ZINC000013640491 523400063 /nfs/dbraw/zinc/40/00/63/523400063.db2.gz KCKPOSIZDNSFLY-WUXMJOGZSA-N 1 2 444.918 6.009 50 30 IKEALO COc1ccc(/C=C2\Oc3c(ccc(O)c3C[N@@H+]3CCCC[C@H]3c3cccnc3)C2=O)cc1 ZINC000020762850 523422468 /nfs/dbraw/zinc/42/24/68/523422468.db2.gz NSPKOYAWBNWQTQ-GEGYVFIFSA-N 1 2 442.515 5.139 50 30 biogenic IKEALO COc1ccc(/C=C2\Oc3c(ccc(O)c3C[N@H+]3CCCC[C@H]3c3cccnc3)C2=O)cc1 ZINC000020762850 523422471 /nfs/dbraw/zinc/42/24/71/523422471.db2.gz NSPKOYAWBNWQTQ-GEGYVFIFSA-N 1 2 442.515 5.139 50 30 biogenic IKEALO COc1ccc(C2=C(C(=O)c3ccccc3)[C@H](C)Nc3[nH+]c4ccccc4n32)cc1OC ZINC000020569233 523869847 /nfs/dbraw/zinc/86/98/47/523869847.db2.gz GIKIRKWSHMQYFO-INIZCTEOSA-N 1 2 425.488 5.010 50 30 IKEALO C[C@@H]1C[C@@H](C)C[NH+](Cc2c3c(ccc2O)C(=O)/C(=C/c2ccc(Cl)cc2Cl)O3)C1 ZINC000020647081 525210755 /nfs/dbraw/zinc/21/07/55/525210755.db2.gz ASMRQDHESBTGRW-WIEWCVORSA-N 1 2 432.347 5.793 50 30 IKEALO COc1ccc([C@@H]2c3sc4c(c3CC[N@H+]2Cc2ccccc2C#N)CCCC4)cc1OC ZINC000021045889 525280870 /nfs/dbraw/zinc/28/08/70/525280870.db2.gz ZHMYFFHNMLYBPX-AREMUKBSSA-N 1 2 444.600 5.663 50 30 IKEALO COc1ccc([C@@H]2c3sc4c(c3CC[N@@H+]2Cc2ccccc2C#N)CCCC4)cc1OC ZINC000021045889 525280880 /nfs/dbraw/zinc/28/08/80/525280880.db2.gz ZHMYFFHNMLYBPX-AREMUKBSSA-N 1 2 444.600 5.663 50 30 IKEALO COc1ccc([C@@]2([NH+]3CCCCC3)Oc3ccccc3C(C#Cc3ccccc3)=C2C)cc1 ZINC000055196350 525285668 /nfs/dbraw/zinc/28/56/68/525285668.db2.gz GCCKQEUVFUTUKS-PMERELPUSA-N 1 2 435.567 6.252 50 30 IKEALO COc1ccc([C@]2([NH+]3CCCCC3)Oc3ccccc3C(C#Cc3ccccc3)=C2C)cc1 ZINC000055196355 525445858 /nfs/dbraw/zinc/44/58/58/525445858.db2.gz GCCKQEUVFUTUKS-SSEXGKCCSA-N 1 2 435.567 6.252 50 30 IKEALO N#CCSc1ccccc1NC(=O)C[N@@H+]1CCc2sccc2[C@H]1c1cccs1 ZINC000012679138 526477483 /nfs/dbraw/zinc/47/74/83/526477483.db2.gz CLDAPYQAJOSBJS-NRFANRHFSA-N 1 2 425.604 5.011 50 30 IKEALO N#CCSc1ccccc1NC(=O)C[N@H+]1CCc2sccc2[C@H]1c1cccs1 ZINC000012679138 526477484 /nfs/dbraw/zinc/47/74/84/526477484.db2.gz CLDAPYQAJOSBJS-NRFANRHFSA-N 1 2 425.604 5.011 50 30 IKEALO N#Cc1ccc(C[NH+]2CCN(C(=O)c3ccc(-c4cc(Cl)ccc4Cl)o3)CC2)cc1 ZINC000012882671 526613172 /nfs/dbraw/zinc/61/31/72/526613172.db2.gz ULJKHIFCZNJIFZ-UHFFFAOYSA-N 1 2 440.330 5.083 50 30 IKEALO Clc1ccc(CO/N=C(/Cn2cc[nH+]c2)c2ccc(Cl)cc2Cl)c(Cl)c1 ZINC000003873296 555949959 /nfs/dbraw/zinc/94/99/59/555949959.db2.gz QRJJEGAJXVEBNE-MOHJPFBDSA-N 1 2 429.134 6.118 50 30 fda IKEALO CCCCCCCCCCCCCCCCCC/[NH+]=C(/C)c1ccc2ccccc2c1O ZINC000008397451 556164182 /nfs/dbraw/zinc/16/41/82/556164182.db2.gz INGLVGYOCHRDMO-ZXPTYKNPSA-N 1 2 437.712 9.616 50 30 IKEALO CCN(CC)c1ccc(C=[NH+]Nc2ncnc3sc4c(c32)C[C@@H](C(C)(C)CC)CC4)cc1 ZINC000009461713 556293160 /nfs/dbraw/zinc/29/31/60/556293160.db2.gz TZKRCBPRLXRXGF-ZNUIVASASA-N 1 2 449.668 6.525 50 30 IKEALO COc1ccc([C@H]2Nc3[nH+]c4ccccc4n3C(C)=C2C(=O)c2ccccc2)c(OC)c1 ZINC000013838856 556317221 /nfs/dbraw/zinc/31/72/21/556317221.db2.gz UUXGPJGDKDEHSK-XMMPIXPASA-N 1 2 425.488 5.334 50 30 IKEALO Cc1ccc(/N=C2/c3ccccc3N(C[NH+]3CCC(Cc4ccccc4)CC3)C2=O)cc1C ZINC000100816798 556676800 /nfs/dbraw/zinc/67/68/00/556676800.db2.gz UFJYPVQGWGHXJA-HYOGKJQXSA-N 1 2 437.587 5.683 50 30 IKEALO COc1ccc(/C=N/N2CC[NH+](Cc3ccccc3Cl)CC2)cc1OCc1ccccc1 ZINC000019790555 556914893 /nfs/dbraw/zinc/91/48/93/556914893.db2.gz RHUYASIFBKPRFF-MTDXEUNCSA-N 1 2 449.982 5.079 50 30 IKEALO CCCCCCCC(=O)N1CCN(c2nc(C)[nH+]c(C)c2Cc2cc(C)ccc2C)CC1 ZINC000098021512 557029386 /nfs/dbraw/zinc/02/93/86/557029386.db2.gz HEZCYOXCUMAFGO-UHFFFAOYSA-N 1 2 436.644 5.310 50 30 IKEALO O=C1/C(=N/c2cccc(F)c2)c2ccccc2N1C[NH+]1CCC(Cc2ccccc2)CC1 ZINC000102458184 557302313 /nfs/dbraw/zinc/30/23/13/557302313.db2.gz AGIAWQKZZSPRQK-PBBVDAKRSA-N 1 2 427.523 5.205 50 30 IKEALO CC(C)(C)/[NH+]=C/C=C(\Sc1nc(-c2ccccc2)c(-c2ccccc2)[nH]1)c1ccccc1 ZINC000017101657 557490325 /nfs/dbraw/zinc/49/03/25/557490325.db2.gz NKHFUGFAONPQQI-RWGDXKNYSA-N 1 2 437.612 7.746 50 30 IKEALO Cc1ccc([C@@H]2c3c(N)nc(SCCC(C)C)[nH+]c3NC3=C2C(=O)CC(C)(C)C3)cc1 ZINC000044973565 557541627 /nfs/dbraw/zinc/54/16/27/557541627.db2.gz DWMQXSRUQJLNSG-IBGZPJMESA-N 1 2 436.625 5.706 50 30 IKEALO Clc1ccc(CO/N=C(\Cn2cc[nH+]c2)c2ccc(Cl)cc2Cl)c(Cl)c1 ZINC000003873295 557852558 /nfs/dbraw/zinc/85/25/58/557852558.db2.gz QRJJEGAJXVEBNE-HKOYGPOVSA-N 1 2 429.134 6.118 50 30 fda IKEALO N#CC(C#N)=c1ccc2c(c1)N1C(c3ccccc3)=C[C@H](c3ccccc3)[C@@H]3CCCC[C@@]31[NH+]=2 ZINC000013142637 562985240 /nfs/dbraw/zinc/98/52/40/562985240.db2.gz OTRFRNNIWWWYJW-YIIWZEITSA-N 1 2 440.550 5.049 50 30 IKEALO N#CC(C#N)=c1ccc2c(c1)N1C(c3ccccc3)=C[C@H](c3ccccc3)[C@@H]3CCCC[C@]31[NH+]=2 ZINC000013142636 562985278 /nfs/dbraw/zinc/98/52/78/562985278.db2.gz OTRFRNNIWWWYJW-DIIXFEDBSA-N 1 2 440.550 5.049 50 30 IKEALO O=C1/C(=N\c2ccc(F)cc2)c2ccccc2N1C[NH+]1CCC(Cc2ccccc2)CC1 ZINC000001310244 568779486 /nfs/dbraw/zinc/77/94/86/568779486.db2.gz IXYNYRDZCVBPMT-WCTVFOPTSA-N 1 2 427.523 5.205 50 30 IKEALO C=CCc1cccc2cc(C(=O)Nc3cccc(-c4cn5cccc(C)c5[nH+]4)c3)c(=O)oc21 ZINC000001064096 568832981 /nfs/dbraw/zinc/83/29/81/568832981.db2.gz WVDBOGPSMQHNLU-UHFFFAOYSA-N 1 2 435.483 5.397 50 30 IKEALO CC1=C(C#Cc2ccccc2)c2ccccc2O[C@@]1([NH2+]Cc1ccccc1)c1ccccc1 ZINC000019534892 568854630 /nfs/dbraw/zinc/85/46/30/568854630.db2.gz IHOKZJJHJWKVFD-WJOKGBTCSA-N 1 2 427.547 6.547 50 30 IKEALO N#Cc1nc([C@@H]2C[C@H]2c2ccccc2)oc1NC[C@H](c1ccc(F)cc1F)[NH+]1CCCC1 ZINC000238882225 569137587 /nfs/dbraw/zinc/13/75/87/569137587.db2.gz CUSNQPJPCUMNGJ-MIZPHKNDSA-N 1 2 434.490 5.345 50 30 IKEALO N#Cc1nc([C@@H]2C[C@H]2c2ccccc2)oc1NC[C@@H](c1ccc(F)cc1F)[NH+]1CCCC1 ZINC000238882227 569137633 /nfs/dbraw/zinc/13/76/33/569137633.db2.gz CUSNQPJPCUMNGJ-MZKRTTBSSA-N 1 2 434.490 5.345 50 30 IKEALO COc1ccc([C@@H]2Nc3[nH+]c4ccccc4n3C(C)=C2C(=O)c2ccccc2)cc1OC ZINC000001060679 569176632 /nfs/dbraw/zinc/17/66/32/569176632.db2.gz TWFIOUYTMFCUQM-DEOSSOPVSA-N 1 2 425.488 5.334 50 30 IKEALO Oc1ccc([NH+]=C/C=C\c2ccc(Br)cc2)cc1-c1nc2ccccc2s1 ZINC000252624825 569202854 /nfs/dbraw/zinc/20/28/54/569202854.db2.gz PVZCVHBQXAGIBJ-KAVOMJSMSA-N 1 2 435.346 6.847 50 30 IKEALO Cc1ccc(N=C2c3ccccc3N(C[NH+]3CCC(Cc4ccccc4)CC3)C2=O)cc1C ZINC000252629416 569203941 /nfs/dbraw/zinc/20/39/41/569203941.db2.gz UFJYPVQGWGHXJA-UHFFFAOYSA-N 1 2 437.587 5.683 50 30 IKEALO CCCCC1CCC(c2nc(C#N)c(NC[C@H](c3ccccc3)[NH+]3CCOCC3)o2)CC1 ZINC000027750349 569296510 /nfs/dbraw/zinc/29/65/10/569296510.db2.gz OKJUKSHRPFHBCQ-LLAFXHEGSA-N 1 2 436.600 5.496 50 30 IKEALO CCCCCCCCCCCCCCCC(=O)O[C@@H](c1ccccc1)[C@@H]([NH3+])C(=O)OCC ZINC000070665998 569315190 /nfs/dbraw/zinc/31/51/90/569315190.db2.gz OUVBUIRXQDERDF-FTJBHMTQSA-N 1 2 447.660 6.643 50 30 biogenic IKEALO CCCC[NH+](CCCC)Cc1c2c(ccc1O)C(=O)/C(=C/c1cn(C)c3ccccc13)O2 ZINC000028182448 569408651 /nfs/dbraw/zinc/40/86/51/569408651.db2.gz DBGDDNVVIJTJOT-XYGWBWBKSA-N 1 2 432.564 5.902 50 30 IKEALO CCC[NH+](CCC)Cc1c2c(ccc1O)C(=O)/C(=C/c1cn(C)c3ccc(OC)cc13)O2 ZINC000028182571 569408707 /nfs/dbraw/zinc/40/87/07/569408707.db2.gz CWPWWNGWKLOONA-CFRMEGHHSA-N 1 2 434.536 5.131 50 30 IKEALO CCn1cc(/C=C2\Oc3c(ccc(O)c3C[NH+]3CCC(C)CC3)C2=O)c2cc(OC)ccc21 ZINC000028182808 569408739 /nfs/dbraw/zinc/40/87/39/569408739.db2.gz CMBHOEYVCJCPAT-MXAYSNPKSA-N 1 2 446.547 5.224 50 30 IKEALO CCCC[N@H+](C)Cc1c2c(ccc1O)C(=O)/C(=C/c1cn(CC)c3ccc(OC)cc13)O2 ZINC000028182812 569408793 /nfs/dbraw/zinc/40/87/93/569408793.db2.gz BNCBZIGIGYJUDJ-CFRMEGHHSA-N 1 2 434.536 5.224 50 30 IKEALO CCCC[N@@H+](C)Cc1c2c(ccc1O)C(=O)/C(=C/c1cn(CC)c3ccc(OC)cc13)O2 ZINC000028182812 569408794 /nfs/dbraw/zinc/40/87/94/569408794.db2.gz BNCBZIGIGYJUDJ-CFRMEGHHSA-N 1 2 434.536 5.224 50 30 IKEALO CCn1cc(/C=C2\Oc3c(ccc(O)c3C[N@H+](C)Cc3ccccc3)C2=O)c2ccccc21 ZINC000028182853 569408979 /nfs/dbraw/zinc/40/89/79/569408979.db2.gz FKXGRIWUNAQTNC-YSMPRRRNSA-N 1 2 438.527 5.615 50 30 IKEALO CCn1cc(/C=C2\Oc3c(ccc(O)c3C[N@@H+](C)Cc3ccccc3)C2=O)c2ccccc21 ZINC000028182853 569408980 /nfs/dbraw/zinc/40/89/80/569408980.db2.gz FKXGRIWUNAQTNC-YSMPRRRNSA-N 1 2 438.527 5.615 50 30 IKEALO CCn1cc(/C=C2\Oc3c(ccc(O)c3C[NH+](CC(C)C)CC(C)C)C2=O)c2ccccc21 ZINC000028182828 569408990 /nfs/dbraw/zinc/40/89/90/569408990.db2.gz KNZBUASZAPIDPL-ZMFRSBBQSA-N 1 2 446.591 6.097 50 30 IKEALO C[N@@H+]1CCc2c(sc(/N=C/c3cccc(Cl)c3)c2C(=O)Nc2ccc(Cl)cc2)C1 ZINC000008923785 569487027 /nfs/dbraw/zinc/48/70/27/569487027.db2.gz BCWNNTMSZASVJY-BRJLIKDPSA-N 1 2 444.387 6.046 50 30 IKEALO C[N@H+]1CCc2c(sc(/N=C/c3cccc(Cl)c3)c2C(=O)Nc2ccc(Cl)cc2)C1 ZINC000008923785 569487028 /nfs/dbraw/zinc/48/70/28/569487028.db2.gz BCWNNTMSZASVJY-BRJLIKDPSA-N 1 2 444.387 6.046 50 30 IKEALO CCCC/[NH+]=C(/C=C1\SN(CCC)C(=S)N1c1ccccc1)c1ccc(Cl)cc1 ZINC000009554192 569546805 /nfs/dbraw/zinc/54/68/05/569546805.db2.gz WIORRTOUMOHFKB-UJFUEMKZSA-N 1 2 444.069 6.936 50 30 IKEALO N#Cc1c2c(c(NC3CCCCC3)nc1N1CCCCC1)C[N@@H+](Cc1ccccc1)CC2 ZINC000006229279 132276688 /nfs/dbraw/zinc/27/66/88/132276688.db2.gz NSNPCYRQQKEXFP-UHFFFAOYSA-N 1 2 429.612 5.246 50 30 IKEALO N#Cc1c2c(c(NC3CCCCC3)nc1N1CCCCC1)C[N@H+](Cc1ccccc1)CC2 ZINC000006229279 132276690 /nfs/dbraw/zinc/27/66/90/132276690.db2.gz NSNPCYRQQKEXFP-UHFFFAOYSA-N 1 2 429.612 5.246 50 30 IKEALO C=C(C(=O)c1ccccc1)[C@H](c1ccccc1)[C@@H](C[NH+]1CCOCC1)C(=O)c1ccccc1 ZINC000013564404 518585641 /nfs/dbraw/zinc/58/56/41/518585641.db2.gz FYGNZWIUSAWRQA-KAYWLYCHSA-N 1 2 439.555 5.041 50 30 IKEALO C=CCOc1ccccc1C[N@H+]1CCOc2c(O)cc(-c3nc4ccccc4s3)cc2C1 ZINC000055042479 519070219 /nfs/dbraw/zinc/07/02/19/519070219.db2.gz JTYCFGZJWAEJBI-UHFFFAOYSA-N 1 2 444.556 5.628 50 30 IKEALO C=CCOc1ccccc1C[N@@H+]1CCOc2c(O)cc(-c3nc4ccccc4s3)cc2C1 ZINC000055042479 519070224 /nfs/dbraw/zinc/07/02/24/519070224.db2.gz JTYCFGZJWAEJBI-UHFFFAOYSA-N 1 2 444.556 5.628 50 30 IKEALO CC(C)C[NH+](Cc1c2c(ccc1O)C(=O)/C(=C/c1ccc(Cl)c(Cl)c1)O2)CC(C)C ZINC000020650398 519717816 /nfs/dbraw/zinc/71/78/16/519717816.db2.gz CYVBAAFCNYRZIR-YVNNLAQVSA-N 1 2 448.390 6.429 50 30 IKEALO CC(C)C[NH+](Cc1c2c(ccc1O)C(=O)/C(=C/c1c(Cl)cccc1Cl)O2)CC(C)C ZINC000020625328 519717986 /nfs/dbraw/zinc/71/79/86/519717986.db2.gz AJCAPVNAIUJHEJ-YVNNLAQVSA-N 1 2 448.390 6.429 50 30 IKEALO CCCCCCCCCC(=O)Nc1c2c([nH+]c3ccccc31)N(Cc1ccccc1)CC2 ZINC000068589238 519977099 /nfs/dbraw/zinc/97/70/99/519977099.db2.gz MJSSQXNXESRVEG-UHFFFAOYSA-N 1 2 429.608 6.877 50 30 IKEALO CCCC[NH+](CCCC)Cc1c2c(ccc1O)C(=O)/C(=C/c1cccc(OC)c1OC)O2 ZINC000020651019 520495591 /nfs/dbraw/zinc/49/55/91/520495591.db2.gz FTAJWFMNFUGUBY-KQWNVCNZSA-N 1 2 439.552 5.428 50 30 IKEALO CCCC[NH+](CCCC)Cc1c2c(ccc1O)C(=O)/C(=C\c1cn(C)c3ccccc13)O2 ZINC000020646680 520496139 /nfs/dbraw/zinc/49/61/39/520496139.db2.gz DBGDDNVVIJTJOT-PCLIKHOPSA-N 1 2 432.564 5.902 50 30 IKEALO CCCC[NH+](CCCC)Cc1c2c(ccc1O)C(=O)/C(=C/c1cc(OC)ccc1OC)O2 ZINC000013655635 520496670 /nfs/dbraw/zinc/49/66/70/520496670.db2.gz QLJJSNRDBMCEGI-JLPGSUDCSA-N 1 2 439.552 5.428 50 30 IKEALO CCCC[NH+](CCCC)Cc1c2c(ccc1O)C(=O)/C(=C/c1c(F)cccc1Cl)O2 ZINC000020650227 520496926 /nfs/dbraw/zinc/49/69/26/520496926.db2.gz NMLQAGQGAZFHHB-HMAPJEAMSA-N 1 2 431.935 6.203 50 30 IKEALO CC1CC[NH+](CN2C(=O)/C(=N\c3ccc(OC(F)(F)Cl)cc3)c3ccccc32)CC1 ZINC000012417802 521017198 /nfs/dbraw/zinc/01/71/98/521017198.db2.gz CZCVSZJCVBULKX-QOMWVZHYSA-N 1 2 433.886 5.011 50 30 IKEALO COc1cc(/C=N/N2CC[NH+](Cc3ccc(Cl)cc3)CC2)ccc1OCc1ccccc1 ZINC000019773280 521986559 /nfs/dbraw/zinc/98/65/59/521986559.db2.gz YUNJZIFDIAEVQS-MTDXEUNCSA-N 1 2 449.982 5.079 50 30 IKEALO CCn1cc(/C=C2/Oc3c(ccc(O)c3C[N@@H+]3CCC[C@@H](C)C3)C2=O)c2cc(OC)ccc21 ZINC000020649671 523303888 /nfs/dbraw/zinc/30/38/88/523303888.db2.gz CYWOHMRXGGESRQ-YTIGJDNKSA-N 1 2 446.547 5.224 50 30 IKEALO CCn1cc(/C=C2/Oc3c(ccc(O)c3C[N@H+]3CCC[C@@H](C)C3)C2=O)c2cc(OC)ccc21 ZINC000020649671 523303897 /nfs/dbraw/zinc/30/38/97/523303897.db2.gz CYWOHMRXGGESRQ-YTIGJDNKSA-N 1 2 446.547 5.224 50 30 IKEALO CCc1ccc(/N=C2\c3ccccc3N(C[NH+]3CCC(Cc4ccccc4)CC3)C2=O)cc1 ZINC000001444631 523877209 /nfs/dbraw/zinc/87/72/09/523877209.db2.gz NVVNULYIJWROEX-SJCQXOIGSA-N 1 2 437.587 5.629 50 30 IKEALO C[C@@H]1C[C@H](C)C[N@@H+](Cc2c3c(ccc2O)C(=O)/C(=C/c2ccc(Cl)cc2Cl)O3)C1 ZINC000013654400 525383360 /nfs/dbraw/zinc/38/33/60/525383360.db2.gz ASMRQDHESBTGRW-IBYOTXECSA-N 1 2 432.347 5.793 50 30 IKEALO C[C@@H]1C[C@H](C)C[N@H+](Cc2c3c(ccc2O)C(=O)/C(=C/c2ccc(Cl)cc2Cl)O3)C1 ZINC000013654400 525383365 /nfs/dbraw/zinc/38/33/65/525383365.db2.gz ASMRQDHESBTGRW-IBYOTXECSA-N 1 2 432.347 5.793 50 30 IKEALO Cc1cc(Oc2ccc(C(=[NH2+])NOC(=O)c3cccs3)cc2[N+](=O)[O-])cc(C)c1Cl ZINC000012369673 525383910 /nfs/dbraw/zinc/38/39/10/525383910.db2.gz SWRDZTPTEDXKGD-UHFFFAOYSA-N 1 2 445.884 5.196 50 30 IKEALO O=C(/C=C/c1ccc(COc2c(F)c(F)cc(F)c2F)o1)c1ccc(-n2cc[nH+]c2)cc1 ZINC000013640483 527606563 /nfs/dbraw/zinc/60/65/63/527606563.db2.gz ALFIDNJDZJZYFH-BQYQJAHWSA-N 1 2 442.368 5.497 50 30 IKEALO O=C(Nc1ccc(/[NH+]=C/C=C/c2ccc(Cl)cc2)cc1)c1ccc(Cl)cc1Cl ZINC000002091567 555741125 /nfs/dbraw/zinc/74/11/25/555741125.db2.gz RKVOIYPIDGWDSG-PICHSDEKSA-N 1 2 429.734 7.315 50 30 IKEALO Cc1nn(-c2ccccc2)c(N2CCCCC2)c1C=[NH+]Nc1ccc(C(F)(F)F)cn1 ZINC000006143140 556077824 /nfs/dbraw/zinc/07/78/24/556077824.db2.gz AKJZKLKZGKQJGI-JFLMPSFJSA-N 1 2 428.462 5.031 50 30 IKEALO [NH2+]=C(CSc1cccs1)NOC(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 ZINC000008637186 556195411 /nfs/dbraw/zinc/19/54/11/556195411.db2.gz BCTXXPFJTYXRLF-UHFFFAOYSA-N 1 2 428.379 5.007 50 30 IKEALO COc1ccc(OC)c([C@H]2Nc3[nH+]c4ccccc4n3C(C)=C2C(=O)c2ccccc2)c1 ZINC000013838862 556317297 /nfs/dbraw/zinc/31/72/97/556317297.db2.gz MQMQMQMTYBPBLG-XMMPIXPASA-N 1 2 425.488 5.334 50 30 IKEALO CCN(CC)c1ccc(C=[NH+]Nc2ncnc3sc4c(c32)C[C@H](C(C)(C)CC)CC4)cc1 ZINC000033097085 556858346 /nfs/dbraw/zinc/85/83/46/556858346.db2.gz TZKRCBPRLXRXGF-FHLIKIBJSA-N 1 2 449.668 6.525 50 30 IKEALO CCCCCCCCCCCCCCCCn1c2ccccc2n(CC(=O)OC)c1=[NH2+] ZINC000102453232 557327850 /nfs/dbraw/zinc/32/78/50/557327850.db2.gz JKBHURDWZYQFGO-UHFFFAOYSA-N 1 2 429.649 6.577 50 30 IKEALO CCCCCCCCCCCC(=O)N1CCCN(c2nc(C)[nH+]c(C)c2C(C)C)CC1 ZINC000102999882 557415177 /nfs/dbraw/zinc/41/51/77/557415177.db2.gz XPNOMNCYUUWDNH-UHFFFAOYSA-N 1 2 430.681 6.176 50 30 IKEALO Cc1ccc([C@H]2c3c(N)nc(SCCC(C)C)[nH+]c3NC3=C2C(=O)CC(C)(C)C3)cc1 ZINC000044973569 557541706 /nfs/dbraw/zinc/54/17/06/557541706.db2.gz DWMQXSRUQJLNSG-LJQANCHMSA-N 1 2 436.625 5.706 50 30 IKEALO C[C@H]1CCc2c(C#N)c(NC(=O)C[NH+](Cc3ccccc3)Cc3ccccc3)sc2C1 ZINC000001036511 568653625 /nfs/dbraw/zinc/65/36/25/568653625.db2.gz QRNONDXEJHGLFS-IBGZPJMESA-N 1 2 429.589 5.385 50 30 IKEALO C=CCOc1ccc(C[N@@H+](C)[C@@H](C(=O)Nc2cccc(C(C)=O)c2)c2ccccc2)cc1 ZINC000014093187 568824655 /nfs/dbraw/zinc/82/46/55/568824655.db2.gz TWJFKMXPIDEABY-AREMUKBSSA-N 1 2 428.532 5.266 50 30 IKEALO C=CCOc1ccc(C[N@H+](C)[C@@H](C(=O)Nc2cccc(C(C)=O)c2)c2ccccc2)cc1 ZINC000014093187 568824657 /nfs/dbraw/zinc/82/46/57/568824657.db2.gz TWJFKMXPIDEABY-AREMUKBSSA-N 1 2 428.532 5.266 50 30 IKEALO CCCCCCCCCCCCCCCCN(C)S(=O)(=O)c1ccc(NN)[nH+]c1 ZINC000100813310 568843404 /nfs/dbraw/zinc/84/34/04/568843404.db2.gz ZJTCTMIGNODAEI-UHFFFAOYSA-N 1 2 426.671 5.469 50 30 IKEALO C#CCOc1ccc(C2N(Cc3ccccc3)CCC[N@@H+]2Cc2ccccc2)cc1OC ZINC000019324105 568854032 /nfs/dbraw/zinc/85/40/32/568854032.db2.gz KUMXBCLWYXDQDC-UHFFFAOYSA-N 1 2 426.560 5.114 50 30 IKEALO C#CCOc1ccc(C2N(Cc3ccccc3)CCC[N@H+]2Cc2ccccc2)cc1OC ZINC000019324105 568854035 /nfs/dbraw/zinc/85/40/35/568854035.db2.gz KUMXBCLWYXDQDC-UHFFFAOYSA-N 1 2 426.560 5.114 50 30 IKEALO C=CCn1c(SCc2cn3cc(C)ccc3[nH+]2)nnc1-c1ccc(Br)cc1 ZINC000030635961 568865789 /nfs/dbraw/zinc/86/57/89/568865789.db2.gz BPPSAVDYVLKQNX-UHFFFAOYSA-N 1 2 440.370 5.142 50 30 IKEALO CCCCOc1ccc(/N=C2/c3ccccc3N(C[N@@H+]3CCc4ccccc4C3)C2=O)cc1 ZINC000016639169 568927535 /nfs/dbraw/zinc/92/75/35/568927535.db2.gz PZHSHECGOCXJSU-OHYPFYFLSA-N 1 2 439.559 5.349 50 30 IKEALO CCCCOc1ccc(/N=C2/c3ccccc3N(C[N@H+]3CCc4ccccc4C3)C2=O)cc1 ZINC000016639169 568927539 /nfs/dbraw/zinc/92/75/39/568927539.db2.gz PZHSHECGOCXJSU-OHYPFYFLSA-N 1 2 439.559 5.349 50 30 IKEALO CCOc1ccc(N2CCc3c2nc2ccccc2c3[NH+]=C2CCCN2c2ccccc2)cc1 ZINC000252602416 569193959 /nfs/dbraw/zinc/19/39/59/569193959.db2.gz FHPIWDILPWBGPQ-UHFFFAOYSA-N 1 2 448.570 6.658 50 30 IKEALO Oc1ccc([NH+]=C/C=C/c2ccc(Br)cc2)cc1-c1nc2ccccc2s1 ZINC000252624826 569202881 /nfs/dbraw/zinc/20/28/81/569202881.db2.gz PVZCVHBQXAGIBJ-SKDFXZMKSA-N 1 2 435.346 6.847 50 30 IKEALO O=[N+]([O-])c1ccc(N2CCC(C(F)(F)F)CC2)c(/C=[NH+]/OCc2ccccc2Cl)c1 ZINC000263639782 569282467 /nfs/dbraw/zinc/28/24/67/569282467.db2.gz INKIQJDMBKSQIL-BRJLIKDPSA-N 1 2 441.837 5.578 50 30 IKEALO Clc1ccccc1-c1nc2cc(/[NH+]=C/C=C/c3ccc(Br)cc3)ccc2o1 ZINC000002756900 569420377 /nfs/dbraw/zinc/42/03/77/569420377.db2.gz OHPYJYQMIULWFR-DFJXIDDLSA-N 1 2 437.724 7.326 50 30 IKEALO CCCCC[NH+](CCCCC)c1ccc(CN=Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1 ZINC000004016168 569458173 /nfs/dbraw/zinc/45/81/73/569458173.db2.gz LSIDPRICDYDZJC-HKOYGPOVSA-N 1 2 441.532 6.136 50 30 IKEALO CC(C)CN(CC(C)C)c1ccc([N+](=O)[O-])cc1/C=[NH+]/NC(=S)Nc1ccccc1 ZINC000004179947 569460703 /nfs/dbraw/zinc/46/07/03/569460703.db2.gz YVOJZXNZYHUZQJ-YDZHTSKRSA-N 1 2 427.574 5.034 50 30 IKEALO C[N@@H+]1CCc2c(sc(/N=C/c3ccc(Cl)cc3)c2C(=O)Nc2ccc(Cl)cc2)C1 ZINC000008923789 569487077 /nfs/dbraw/zinc/48/70/77/569487077.db2.gz ARPAFDSZYQMWJD-BRJLIKDPSA-N 1 2 444.387 6.046 50 30 IKEALO C[N@H+]1CCc2c(sc(/N=C/c3ccc(Cl)cc3)c2C(=O)Nc2ccc(Cl)cc2)C1 ZINC000008923789 569487078 /nfs/dbraw/zinc/48/70/78/569487078.db2.gz ARPAFDSZYQMWJD-BRJLIKDPSA-N 1 2 444.387 6.046 50 30 IKEALO CC[NH+](CC)c1ccc(N/N=C(/C#N)c2nc(-c3cc4ccccc4oc3=O)cs2)cc1 ZINC000008965447 569491453 /nfs/dbraw/zinc/49/14/53/569491453.db2.gz RMWZSBQMRHAPTC-RRAHZORUSA-N 1 2 443.532 5.102 50 30 IKEALO N#Cc1c(/[NH+]=C/N2CCOCC2)n(Cc2ccccc2)c(-c2ccccc2)c1-c1ccccc1 ZINC000008984096 569494716 /nfs/dbraw/zinc/49/47/16/569494716.db2.gz JCQBVOJAZNDGLZ-DFKUXCBWSA-N 1 2 446.554 5.734 50 30 IKEALO C[C@H](c1nnc(SCc2ccc(C#N)cc2)n1-c1ccc(Cl)cc1)[NH+]1CCCCC1 ZINC000009125600 569504688 /nfs/dbraw/zinc/50/46/88/569504688.db2.gz DRMHMHGWBDFNDR-QGZVFWFLSA-N 1 2 438.000 5.632 50 30 IKEALO C=C(C(=O)c1ccccc1)[C@@H](c1ccccc1)[C@H](C[NH+]1CCOCC1)C(=O)c1ccccc1 ZINC000013564407 518585852 /nfs/dbraw/zinc/58/58/52/518585852.db2.gz FYGNZWIUSAWRQA-SVBPBHIXSA-N 1 2 439.555 5.041 50 30 IKEALO CCCCCCCCCCCC[NH+](CCCCCCCCCCCC)c1ccccc1 ZINC000059069601 520007184 /nfs/dbraw/zinc/00/71/84/520007184.db2.gz XJEPUDKDCKLTSL-UHFFFAOYSA-N 1 2 429.777 10.335 50 30 IKEALO CCCC[N@H+](C)Cc1c2c(ccc1O)C(=O)/C(=C/c1cc(Br)ccc1OC)O2 ZINC000013655026 520416740 /nfs/dbraw/zinc/41/67/40/520416740.db2.gz SNSAQKHQFIFODM-NDENLUEZSA-N 1 2 446.341 5.011 50 30 IKEALO CCCC[N@@H+](C)Cc1c2c(ccc1O)C(=O)/C(=C/c1cc(Br)ccc1OC)O2 ZINC000013655026 520416751 /nfs/dbraw/zinc/41/67/51/520416751.db2.gz SNSAQKHQFIFODM-NDENLUEZSA-N 1 2 446.341 5.011 50 30 IKEALO CCn1cc(/C=C2/Oc3c(ccc(O)c3C[N@H+](C)Cc3ccccc3)C2=O)c2ccccc21 ZINC000020648521 523304710 /nfs/dbraw/zinc/30/47/10/523304710.db2.gz FKXGRIWUNAQTNC-CVKSISIWSA-N 1 2 438.527 5.615 50 30 IKEALO CCn1cc(/C=C2/Oc3c(ccc(O)c3C[N@@H+](C)Cc3ccccc3)C2=O)c2ccccc21 ZINC000020648521 523304725 /nfs/dbraw/zinc/30/47/25/523304725.db2.gz FKXGRIWUNAQTNC-CVKSISIWSA-N 1 2 438.527 5.615 50 30 IKEALO CCn1cc(/C=C2/Oc3c(ccc(O)c3C[N@@H+]3CCC[C@H](C)C3)C2=O)c2cc(OC)ccc21 ZINC000020649674 523305166 /nfs/dbraw/zinc/30/51/66/523305166.db2.gz CYWOHMRXGGESRQ-BIXBROTJSA-N 1 2 446.547 5.224 50 30 IKEALO CCn1cc(/C=C2/Oc3c(ccc(O)c3C[N@H+]3CCC[C@H](C)C3)C2=O)c2cc(OC)ccc21 ZINC000020649674 523305178 /nfs/dbraw/zinc/30/51/78/523305178.db2.gz CYWOHMRXGGESRQ-BIXBROTJSA-N 1 2 446.547 5.224 50 30 IKEALO C[C@@H]1CCCC[N@@H+]1Cc1c2c(ccc1O)C(=O)/C(=C/c1ccc(-c3ccccc3)cc1)O2 ZINC000020646951 524115667 /nfs/dbraw/zinc/11/56/67/524115667.db2.gz WUEDDSYVZIQZJQ-FDRCZSESSA-N 1 2 425.528 6.050 50 30 IKEALO C[C@@H]1CCCC[N@H+]1Cc1c2c(ccc1O)C(=O)/C(=C/c1ccc(-c3ccccc3)cc1)O2 ZINC000020646951 524115675 /nfs/dbraw/zinc/11/56/75/524115675.db2.gz WUEDDSYVZIQZJQ-FDRCZSESSA-N 1 2 425.528 6.050 50 30 IKEALO Cc1cc(O)c(C[N@H+](C)Cc2ccccc2)c2c1C(=O)/C(=C/c1cc3ccccc3o1)O2 ZINC000020649337 525312365 /nfs/dbraw/zinc/31/23/65/525312365.db2.gz VIUPTGSGSRJIOU-OYKKKHCWSA-N 1 2 425.484 5.695 50 30 IKEALO Cc1cc(O)c(C[N@@H+](C)Cc2ccccc2)c2c1C(=O)/C(=C/c1cc3ccccc3o1)O2 ZINC000020649337 525312377 /nfs/dbraw/zinc/31/23/77/525312377.db2.gz VIUPTGSGSRJIOU-OYKKKHCWSA-N 1 2 425.484 5.695 50 30 IKEALO COc1ccc([C@H]2Nc3[nH+]c4ccccc4n3C(C)=C2C(=O)c2ccccc2)cc1OC ZINC000001060676 525431201 /nfs/dbraw/zinc/43/12/01/525431201.db2.gz TWFIOUYTMFCUQM-XMMPIXPASA-N 1 2 425.488 5.334 50 30 IKEALO C[C@@H](O[C@@H]1OCC[NH2+][C@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 ZINC000085473519 525915756 /nfs/dbraw/zinc/91/57/56/525915756.db2.gz AFBDSAJOMZYQAI-VQTKTOELSA-N 1 2 437.355 5.628 50 30 IKEALO N#CCSc1ccccc1NC(=O)C[N@@H+]1CCc2sccc2[C@@H]1c1cccs1 ZINC000012679132 526477541 /nfs/dbraw/zinc/47/75/41/526477541.db2.gz CLDAPYQAJOSBJS-OAQYLSRUSA-N 1 2 425.604 5.011 50 30 IKEALO N#CCSc1ccccc1NC(=O)C[N@H+]1CCc2sccc2[C@@H]1c1cccs1 ZINC000012679132 526477546 /nfs/dbraw/zinc/47/75/46/526477546.db2.gz CLDAPYQAJOSBJS-OAQYLSRUSA-N 1 2 425.604 5.011 50 30 IKEALO O=C1/C(=N\c2cccc(Cl)c2)c2ccccc2N1C[NH+]1CCC(Cc2ccccc2)CC1 ZINC000057264244 526949993 /nfs/dbraw/zinc/94/99/93/526949993.db2.gz ZZPGKIUZHMCSCO-WCTVFOPTSA-N 1 2 443.978 5.720 50 30 IKEALO Cc1[nH+]c2cc(/N=C/c3ccc(Br)c([N+](=O)[O-])c3)ccc2n1Cc1ccccc1 ZINC000103633880 527114287 /nfs/dbraw/zinc/11/42/87/527114287.db2.gz QHPDNENGOCDLED-ZMOGYAJESA-N 1 2 449.308 5.814 50 30 IKEALO Cc1cc(/C=C2/S/C(=N\c3ccc(C)cc3)NC2=O)c(C)n1-c1ccc([NH+](C)C)cc1 ZINC000008445230 556179207 /nfs/dbraw/zinc/17/92/07/556179207.db2.gz KBJYLXCDJFHQBD-HZHRSRAPSA-N 1 2 430.577 5.360 50 30 IKEALO CCN(CC)c1ccc(C=[NH+]Nc2ncnc3sc4c(c32)C[C@H](C(C)(C)CC)CC4)cc1 ZINC000009542082 556297383 /nfs/dbraw/zinc/29/73/83/556297383.db2.gz TZKRCBPRLXRXGF-MQRLXVCBSA-N 1 2 449.668 6.525 50 30 IKEALO N#CCCN(C(=O)C[N@@H+]1CCc2sccc2[C@H]1c1cccs1)c1cccc(Cl)c1 ZINC000034863266 556584337 /nfs/dbraw/zinc/58/43/37/556584337.db2.gz YVSKWZKULORQIX-QFIPXVFZSA-N 1 2 442.009 5.357 50 30 IKEALO N#CCCN(C(=O)C[N@H+]1CCc2sccc2[C@H]1c1cccs1)c1cccc(Cl)c1 ZINC000034863266 556584340 /nfs/dbraw/zinc/58/43/40/556584340.db2.gz YVSKWZKULORQIX-QFIPXVFZSA-N 1 2 442.009 5.357 50 30 IKEALO Oc1ccc(/[NH+]=C/C=C/c2ccc(Br)cc2)cc1-c1nc2ccccc2s1 ZINC000017747828 556679187 /nfs/dbraw/zinc/67/91/87/556679187.db2.gz PVZCVHBQXAGIBJ-CGIFWJFOSA-N 1 2 435.346 6.847 50 30 IKEALO COc1ccccc1/N=C1\c2ccccc2N(C[NH+]2CCC(Cc3ccccc3)CC2)C1=O ZINC000002247672 556759865 /nfs/dbraw/zinc/75/98/65/556759865.db2.gz YLNFZQMYLJAABO-ORIPQNMZSA-N 1 2 439.559 5.075 50 30 IKEALO COc1cc(/C=N/N2CC[NH+](Cc3ccccc3Cl)CC2)ccc1OCc1ccccc1 ZINC000019771493 556913105 /nfs/dbraw/zinc/91/31/05/556913105.db2.gz VNDRUXQCBKDZQX-MTDXEUNCSA-N 1 2 449.982 5.079 50 30 IKEALO CCn1c2ccccc2c2cc(/C=N/N3CC[NH+](Cc4ccccc4Cl)CC3)ccc21 ZINC000020058091 556975377 /nfs/dbraw/zinc/97/53/77/556975377.db2.gz DXPJGVXTPCXBRN-MTDXEUNCSA-N 1 2 430.983 5.620 50 30 IKEALO CC(C)(C)[NH+]=C1Nc2ccccc2N[C@]12CCCN(C(=O)Nc1ccc(F)cc1F)C2 ZINC000097088244 556983603 /nfs/dbraw/zinc/98/36/03/556983603.db2.gz FWFPVRCPVAQXCR-QHCPKHFHSA-N 1 2 427.499 5.066 50 30 IKEALO CCCCCCCCCCCCCCCCCCSCC/[NH+]=C/c1ccc(O)cc1O ZINC000033354152 557129881 /nfs/dbraw/zinc/12/98/81/557129881.db2.gz TXQJBARSXVYLGF-ZZIIXHQDSA-N 1 2 449.745 8.511 50 30 IKEALO CC[N+](CC)(CCC/C(=N\O)C(O)(c1ccccc1)c1ccccc1)Cc1ccccc1 ZINC000004808267 557134626 /nfs/dbraw/zinc/13/46/26/557134626.db2.gz RDRXJUPAAVBLKZ-ORIPQNMZSA-O 1 2 431.600 5.590 50 30 IKEALO CCCCCCCCCOc1ccc(C(C)=NNc2cc[nH+]c3cc(Cl)ccc23)cc1 ZINC000101428969 557283680 /nfs/dbraw/zinc/28/36/80/557283680.db2.gz PQMDNMWVYXZVIC-ZTKZIYFRSA-N 1 2 438.015 7.854 50 30 IKEALO N#CCc1ccc(NC(=O)N2CC[NH+]([C@H](c3ccccc3)c3ccc(Cl)cc3)CC2)cc1 ZINC000023332327 557344559 /nfs/dbraw/zinc/34/45/59/557344559.db2.gz UPSHCNCZQNNDHQ-RUZDIDTESA-N 1 2 444.966 5.345 50 30 IKEALO COc1ccc(/C=C2\Oc3c(ccc(O)c3C[N@@H+]3CCCC[C@@H]3c3cccnc3)C2=O)cc1 ZINC000032501350 568811711 /nfs/dbraw/zinc/81/17/11/568811711.db2.gz NSPKOYAWBNWQTQ-UELZEPHDSA-N 1 2 442.515 5.139 50 30 IKEALO COc1ccc(/C=C2\Oc3c(ccc(O)c3C[N@H+]3CCCC[C@@H]3c3cccnc3)C2=O)cc1 ZINC000032501350 568811713 /nfs/dbraw/zinc/81/17/13/568811713.db2.gz NSPKOYAWBNWQTQ-UELZEPHDSA-N 1 2 442.515 5.139 50 30 IKEALO CC1(C)C(=S)N(c2ccccc2Cl)/C(=N/C2CCCCC2)[C@@H]1[NH+]1CCSCC1 ZINC000015861713 568848426 /nfs/dbraw/zinc/84/84/26/568848426.db2.gz KIBGZXXEKNJNQP-YVTHNELYSA-N 1 2 436.090 5.662 50 30 IKEALO C=CCSc1nc2sc3c(c2c(SCC=C)n1)CC[N@H+](Cc1ccccc1)C3 ZINC000020033406 568855676 /nfs/dbraw/zinc/85/56/76/568855676.db2.gz GKPTVTXANHXVRI-UHFFFAOYSA-N 1 2 425.648 5.806 50 30 IKEALO C=CCSc1nc2sc3c(c2c(SCC=C)n1)CC[N@@H+](Cc1ccccc1)C3 ZINC000020033406 568855678 /nfs/dbraw/zinc/85/56/78/568855678.db2.gz GKPTVTXANHXVRI-UHFFFAOYSA-N 1 2 425.648 5.806 50 30 IKEALO CCc1ccc2oc(-c3cc(/[NH+]=C/C=C/c4ccc(Br)cc4)ccc3O)nc2c1 ZINC000016162184 568871936 /nfs/dbraw/zinc/87/19/36/568871936.db2.gz WYCAJGGUYHLPFJ-DWOGBDTMSA-N 1 2 447.332 6.941 50 30 IKEALO CCCCCCCCCn1c2ccccc2[nH+]c1NCc1cc(Cl)cc(Cl)c1O ZINC000001830781 568915859 /nfs/dbraw/zinc/91/58/59/568915859.db2.gz KWARLTBCZKNLEF-UHFFFAOYSA-N 1 2 434.411 7.411 50 30 IKEALO N#Cc1nc([C@@H]2C[C@@H]2c2ccccc2)oc1NC[C@@H](c1ccc(F)cc1F)[NH+]1CCCC1 ZINC000238882230 569137644 /nfs/dbraw/zinc/13/76/44/569137644.db2.gz CUSNQPJPCUMNGJ-VIZSFHNOSA-N 1 2 434.490 5.345 50 30 IKEALO O=C(Nc1ccc([NH+]=C/C=C\c2ccc(Cl)cc2)cc1)c1ccc(Cl)cc1Cl ZINC000252627041 569203328 /nfs/dbraw/zinc/20/33/28/569203328.db2.gz RKVOIYPIDGWDSG-KUISUMHASA-N 1 2 429.734 7.315 50 30 IKEALO CCn1c2ccccc2c2cc(C=NN3CC[NH+](Cc4ccc(Cl)cc4)CC3)ccc21 ZINC000252629633 569203958 /nfs/dbraw/zinc/20/39/58/569203958.db2.gz UKLUKQFXADFNPT-UHFFFAOYSA-N 1 2 430.983 5.620 50 30 IKEALO O=C(Nc1cccc(N=CC2=CC(=[NH+]Nc3ccccc3Cl)C=CC2=O)c1)c1ccco1 ZINC000027472185 569213942 /nfs/dbraw/zinc/21/39/42/569213942.db2.gz KBCYZVZQYZBOBI-ZXIVSDKTSA-N 1 2 444.878 7.057 50 30 IKEALO CSc1nc(Nc2ccc([NH+]3CCC(C)CC3)cc2)c(C#N)c(-c2ccc(C)cc2)n1 ZINC000019820703 569330013 /nfs/dbraw/zinc/33/00/13/569330013.db2.gz UWDIFQBVGFSBRU-UHFFFAOYSA-N 1 2 429.593 6.026 50 30 IKEALO CCn1cc(/C=C2\Oc3c(ccc(O)c3C[N@@H+]3CCCC[C@@H]3C)C2=O)c2cc(OC)ccc21 ZINC000028182792 569408722 /nfs/dbraw/zinc/40/87/22/569408722.db2.gz MMZUPYWJHZJXHG-GWGZVGKXSA-N 1 2 446.547 5.366 50 30 IKEALO CCn1cc(/C=C2\Oc3c(ccc(O)c3C[N@H+]3CCCC[C@@H]3C)C2=O)c2cc(OC)ccc21 ZINC000028182792 569408724 /nfs/dbraw/zinc/40/87/24/569408724.db2.gz MMZUPYWJHZJXHG-GWGZVGKXSA-N 1 2 446.547 5.366 50 30 IKEALO CCn1cc(/C=C2\Oc3c(ccc(O)c3C[NH+]3C[C@H](C)C[C@@H](C)C3)C2=O)c2ccccc21 ZINC000028182840 569408965 /nfs/dbraw/zinc/40/89/65/569408965.db2.gz NZJVEMLDYNICJQ-YFLRDDLESA-N 1 2 430.548 5.461 50 30 IKEALO C=CCN(Cc1[nH+]ccn1Cc1ccc(Cl)cc1Cl)C(=O)c1ccc(Cl)cc1 ZINC000035979724 518800467 /nfs/dbraw/zinc/80/04/67/518800467.db2.gz WMYNBQKSTBTKMX-UHFFFAOYSA-N 1 2 434.754 5.720 50 30 IKEALO CC(C)c1ccc(C[N@H+](Cc2nc3sc4c(c3c(=O)n2CC#N)CCCC4)C2CC2)cc1 ZINC000057296820 519835779 /nfs/dbraw/zinc/83/57/79/519835779.db2.gz IGSAAGVNYYTPEM-UHFFFAOYSA-N 1 2 446.620 5.148 50 30 IKEALO CC(C)c1ccc(C[N@@H+](Cc2nc3sc4c(c3c(=O)n2CC#N)CCCC4)C2CC2)cc1 ZINC000057296820 519835780 /nfs/dbraw/zinc/83/57/80/519835780.db2.gz IGSAAGVNYYTPEM-UHFFFAOYSA-N 1 2 446.620 5.148 50 30 IKEALO CC1(C)CCC[C@@](C)(C#CC[NH+]2CCN(C3=Nc4ccccc4Oc4ccccc43)CC2)O1 ZINC000020648827 520351081 /nfs/dbraw/zinc/35/10/81/520351081.db2.gz NSPYZZFXRIZTQP-NDEPHWFRSA-N 1 2 443.591 5.229 50 30 IKEALO CCCC[NH+](CCCC)Cc1c2c(ccc1O)C(=O)/C(=C/c1ccc(Cl)c(Cl)c1)O2 ZINC000020647295 520497045 /nfs/dbraw/zinc/49/70/45/520497045.db2.gz AZPMQJLSOPGEAK-HMAPJEAMSA-N 1 2 448.390 6.717 50 30 IKEALO CCCC[NH+](CCCC)Cc1c2c(ccc1O)C(=O)/C(=C/c1ccc(OC)cc1OC)O2 ZINC000020648040 520497120 /nfs/dbraw/zinc/49/71/20/520497120.db2.gz OWNLSVNACKUEPW-IWIPYMOSSA-N 1 2 439.552 5.428 50 30 IKEALO CCn1cc(/C=C2/Oc3c(ccc(O)c3C[N@@H+]3CCCC[C@H]3C)C2=O)c2cc(OC)ccc21 ZINC000020649759 523304574 /nfs/dbraw/zinc/30/45/74/523304574.db2.gz MMZUPYWJHZJXHG-VEMXNMSTSA-N 1 2 446.547 5.366 50 30 IKEALO CCn1cc(/C=C2/Oc3c(ccc(O)c3C[N@H+]3CCCC[C@H]3C)C2=O)c2cc(OC)ccc21 ZINC000020649759 523304581 /nfs/dbraw/zinc/30/45/81/523304581.db2.gz MMZUPYWJHZJXHG-VEMXNMSTSA-N 1 2 446.547 5.366 50 30 IKEALO C[N@H+](Cc1ccccc1)Cc1c2c(ccc1O)C(=O)/C(=C/c1ccc(Cl)cc1Cl)O2 ZINC000020625310 523344016 /nfs/dbraw/zinc/34/40/16/523344016.db2.gz KLJAKCYBBICKAM-JJFYIABZSA-N 1 2 440.326 5.947 50 30 IKEALO C[N@@H+](Cc1ccccc1)Cc1c2c(ccc1O)C(=O)/C(=C/c1ccc(Cl)cc1Cl)O2 ZINC000020625310 523344023 /nfs/dbraw/zinc/34/40/23/523344023.db2.gz KLJAKCYBBICKAM-JJFYIABZSA-N 1 2 440.326 5.947 50 30 IKEALO COc1ccccc1/C=C/C=C1\Oc2c(ccc(O)c2C[NH+](CC(C)C)CC(C)C)C1=O ZINC000013655116 524317265 /nfs/dbraw/zinc/31/72/65/524317265.db2.gz BCLQDRIPSAGUPP-RVSCEFSYSA-N 1 2 435.564 5.687 50 30 IKEALO COc1ccc([C@H]2c3sc4c(c3CC[N@H+]2Cc2ccccc2C#N)CCCC4)cc1OC ZINC000021045883 525443018 /nfs/dbraw/zinc/44/30/18/525443018.db2.gz ZHMYFFHNMLYBPX-SANMLTNESA-N 1 2 444.600 5.663 50 30 IKEALO COc1ccc([C@H]2c3sc4c(c3CC[N@@H+]2Cc2ccccc2C#N)CCCC4)cc1OC ZINC000021045883 525443027 /nfs/dbraw/zinc/44/30/27/525443027.db2.gz ZHMYFFHNMLYBPX-SANMLTNESA-N 1 2 444.600 5.663 50 30 IKEALO Cc1c(C)n(C2CCCCC2)c(NC(=O)C[N@@H+](C)[C@H](C)c2nc3ccccc3s2)c1C#N ZINC000057281330 525681627 /nfs/dbraw/zinc/68/16/27/525681627.db2.gz JUASFONMHUFKQD-GOSISDBHSA-N 1 2 449.624 5.723 50 30 IKEALO Cc1c(C)n(C2CCCCC2)c(NC(=O)C[N@H+](C)[C@H](C)c2nc3ccccc3s2)c1C#N ZINC000057281330 525681633 /nfs/dbraw/zinc/68/16/33/525681633.db2.gz JUASFONMHUFKQD-GOSISDBHSA-N 1 2 449.624 5.723 50 30 IKEALO Cc1c(C)n(C2CCCCC2)c(NC(=O)C[N@@H+](C)[C@@H](C)c2nc3ccccc3s2)c1C#N ZINC000057281327 525681727 /nfs/dbraw/zinc/68/17/27/525681727.db2.gz JUASFONMHUFKQD-SFHVURJKSA-N 1 2 449.624 5.723 50 30 IKEALO Cc1c(C)n(C2CCCCC2)c(NC(=O)C[N@H+](C)[C@@H](C)c2nc3ccccc3s2)c1C#N ZINC000057281327 525681733 /nfs/dbraw/zinc/68/17/33/525681733.db2.gz JUASFONMHUFKQD-SFHVURJKSA-N 1 2 449.624 5.723 50 30 IKEALO C[C@H]1CCCC[N@@H+]1Cc1c2c(ccc1O)C(=O)/C(=C/c1ccc(-c3ccccc3)cc1)O2 ZINC000020646954 526251282 /nfs/dbraw/zinc/25/12/82/526251282.db2.gz WUEDDSYVZIQZJQ-VPBNWZFVSA-N 1 2 425.528 6.050 50 30 IKEALO C[C@H]1CCCC[N@H+]1Cc1c2c(ccc1O)C(=O)/C(=C/c1ccc(-c3ccccc3)cc1)O2 ZINC000020646954 526251286 /nfs/dbraw/zinc/25/12/86/526251286.db2.gz WUEDDSYVZIQZJQ-VPBNWZFVSA-N 1 2 425.528 6.050 50 30 IKEALO CCCCCCCCCCCCNc1nc(CC(C)C)[nH+]c2cc(OC)c(OC)cc21 ZINC000008416998 556167705 /nfs/dbraw/zinc/16/77/05/556167705.db2.gz DYNQIWMPBCNRPQ-UHFFFAOYSA-N 1 2 429.649 7.178 50 30 IKEALO CCCCCCCCCCCCSc1ccc(C(=O)N2CC[NH+](C)CC2)cc1[N+](=O)[O-] ZINC000008432930 556172498 /nfs/dbraw/zinc/17/24/98/556172498.db2.gz PZKXDISQWWDGIK-UHFFFAOYSA-N 1 2 449.661 5.995 50 30 IKEALO Cc1ccc2c(Cl)cc(Cl)c(OC/C(Nc3ccccc3)=[NH+]/c3ccccc3)c2n1 ZINC000013524563 556678148 /nfs/dbraw/zinc/67/81/48/556678148.db2.gz DVFIYRYYIFQQHX-UHFFFAOYSA-N 1 2 436.342 7.071 50 30 IKEALO N#Cc1ccc2[nH]cc(CN3CC[NH+]([C@H](c4ccccc4)c4ccc(Cl)cc4)CC3)c2c1 ZINC000096602334 556838035 /nfs/dbraw/zinc/83/80/35/556838035.db2.gz VHUNBHULBDDDBS-HHHXNRCGSA-N 1 2 440.978 5.600 50 30 IKEALO N#Cc1ccc2[nH]cc(CN3CC[NH+]([C@@H](c4ccccc4)c4ccc(Cl)cc4)CC3)c2c1 ZINC000096602333 556838062 /nfs/dbraw/zinc/83/80/62/556838062.db2.gz VHUNBHULBDDDBS-MHZLTWQESA-N 1 2 440.978 5.600 50 30 IKEALO N#Cc1c2c(sc1NC(=O)c1nc3ccccc3s1)C[N@H+](Cc1ccccc1)CC2 ZINC000023153770 557028869 /nfs/dbraw/zinc/02/88/69/557028869.db2.gz OJOBWDNYXMIABG-UHFFFAOYSA-N 1 2 430.558 5.040 50 30 IKEALO N#Cc1c2c(sc1NC(=O)c1nc3ccccc3s1)C[N@@H+](Cc1ccccc1)CC2 ZINC000023153770 557028873 /nfs/dbraw/zinc/02/88/73/557028873.db2.gz OJOBWDNYXMIABG-UHFFFAOYSA-N 1 2 430.558 5.040 50 30 IKEALO CCCCCCCCC(=O)N1CCN(c2nc(C)[nH+]c(C)c2Cc2ccccc2F)CC1 ZINC000098021297 557029170 /nfs/dbraw/zinc/02/91/70/557029170.db2.gz AVSLVHUCXSIMBW-UHFFFAOYSA-N 1 2 440.607 5.223 50 30 IKEALO O=C1/C(=N\c2ccc(Cl)cc2)c2ccccc2N1C[NH+]1CCC(Cc2ccccc2)CC1 ZINC000033338160 557118879 /nfs/dbraw/zinc/11/88/79/557118879.db2.gz QDEOGOZAGMTWLH-WCTVFOPTSA-N 1 2 443.978 5.720 50 30 IKEALO CCCC/[NH+]=C(/C=C1\SN(CC)C(=S)N1c1ccccc1)c1ccc(Cl)cc1 ZINC000033352283 557128113 /nfs/dbraw/zinc/12/81/13/557128113.db2.gz OPWCBPGPXAQPKY-JPVVWYJXSA-N 1 2 430.042 6.546 50 30 IKEALO CCCCCCCCCCCCCCCCSCC/[NH+]=C\c1cccc([N+](=O)[O-])c1 ZINC000033354686 557130227 /nfs/dbraw/zinc/13/02/27/557130227.db2.gz LCDSNUKHZHWNBY-RWEWTDSWSA-N 1 2 434.690 8.228 50 30 IKEALO CCCCCCCCCCCCCCCCCCSc1nnc(/[NH+]=C/N(C)C)s1 ZINC000095703689 557159954 /nfs/dbraw/zinc/15/99/54/557159954.db2.gz UOIOYMOADILWCN-DARPEHSRSA-N 1 2 440.767 8.113 50 30 IKEALO CCOC(=O)c1ccc(/[NH+]=C/N(Cc2ccccc2)c2ccc(C(=O)OCC)cc2)cc1 ZINC000100042728 557238960 /nfs/dbraw/zinc/23/89/60/557238960.db2.gz WHRPFDOAMQIPQF-ZXVVBBHZSA-N 1 2 430.504 5.407 50 30 IKEALO C=CCSc1nnc2c(n1)O[C@H](c1ccc([NH+](CCC)CCC)cc1)Nc1ccccc1-2 ZINC000002978063 557686735 /nfs/dbraw/zinc/68/67/35/557686735.db2.gz ZKKNTWLVCALTMT-HSZRJFAPSA-N 1 2 447.608 5.946 50 30 IKEALO C[C@@H]1CCc2c(C#N)c(NC(=O)C[NH+](Cc3ccccc3)Cc3ccccc3)sc2C1 ZINC000001036512 568653725 /nfs/dbraw/zinc/65/37/25/568653725.db2.gz QRNONDXEJHGLFS-LJQANCHMSA-N 1 2 429.589 5.385 50 30 IKEALO N#C[C@@H](C[NH+]1CCN(c2cccc(Cl)c2)CC1)[C@@H](O)c1ccc(-c2ccccc2)cc1 ZINC000012526610 568742551 /nfs/dbraw/zinc/74/25/51/568742551.db2.gz MQMNMFLOTFXECD-OZXSUGGESA-N 1 2 431.967 5.002 50 30 IKEALO C=CCOc1ccc(C[N@@H+](C)[C@H](C(=O)Nc2cccc(C(C)=O)c2)c2ccccc2)cc1 ZINC000014093188 568824816 /nfs/dbraw/zinc/82/48/16/568824816.db2.gz TWJFKMXPIDEABY-SANMLTNESA-N 1 2 428.532 5.266 50 30 IKEALO C=CCOc1ccc(C[N@H+](C)[C@H](C(=O)Nc2cccc(C(C)=O)c2)c2ccccc2)cc1 ZINC000014093188 568824817 /nfs/dbraw/zinc/82/48/17/568824817.db2.gz TWJFKMXPIDEABY-SANMLTNESA-N 1 2 428.532 5.266 50 30 IKEALO CC(C)(C)/N=C1\[C@@H]([NH+]2CCSCC2)C(C)(C)C(=S)N1c1cccc(C(F)(F)F)c1 ZINC000015861717 568848140 /nfs/dbraw/zinc/84/81/40/568848140.db2.gz VYVNJZHNYZKNOM-GUTJXLKISA-N 1 2 443.604 5.493 50 30 IKEALO CC1=C(C#Cc2ccccc2)c2ccccc2O[C@]1([NH2+]Cc1ccccc1)c1ccccc1 ZINC000019534895 568854466 /nfs/dbraw/zinc/85/44/66/568854466.db2.gz IHOKZJJHJWKVFD-HKBQPEDESA-N 1 2 427.547 6.547 50 30 IKEALO CCCCCCCCCn1c2ccccc2[nH+]c1NCc1cc(Br)ccc1O ZINC000001819977 568915673 /nfs/dbraw/zinc/91/56/73/568915673.db2.gz HDHJZGKHWSQGMF-UHFFFAOYSA-N 1 2 444.417 6.867 50 30 IKEALO Cc1ccc2nc(-c3ccc(/[NH+]=C/C=C/c4cccc(Br)c4)cc3)sc2c1 ZINC000001922501 568923225 /nfs/dbraw/zinc/92/32/25/568923225.db2.gz QKFFKRJETNUNJC-BZCVXYEQSA-N 1 2 433.374 7.450 50 30 IKEALO CCc1ccc(-c2nc3cc(/[NH+]=C/C=C/c4cccc(Br)c4)ccc3o2)cc1 ZINC000001922382 568923276 /nfs/dbraw/zinc/92/32/76/568923276.db2.gz OUAPJIBRTUQZDN-OVMGZERMSA-N 1 2 431.333 7.235 50 30 IKEALO Clc1ccc(-c2nc3cc(/[NH+]=C/C=C/c4cccc(Br)c4)ccc3o2)cc1 ZINC000001922476 568923292 /nfs/dbraw/zinc/92/32/92/568923292.db2.gz ZPTKRPYBZLHYHB-FGZXAJGVSA-N 1 2 437.724 7.326 50 30 IKEALO Clc1ccc2c(c1)[C@H]([NH+]1CCN(N=Cc3ccccc3)CC1)Cc1ccccc1S2 ZINC000252599692 569193512 /nfs/dbraw/zinc/19/35/12/569193512.db2.gz DKCQAMZCNYTQPS-HSZRJFAPSA-N 1 2 434.008 5.740 50 30 IKEALO Brc1cccc(-c2nc3cc([NH+]=C/C=C\c4ccc5c(c4)OCO5)ccc3o2)c1 ZINC000252624253 569202676 /nfs/dbraw/zinc/20/26/76/569202676.db2.gz PKDUHMHSMTVTIK-TVXPHXSHSA-N 1 2 447.288 6.402 50 30 IKEALO N#Cc1c(/[NH+]=C/N2CCCCC2)n(Cc2ccco2)c(-c2ccccc2)c1-c1ccccc1 ZINC000002232217 569210727 /nfs/dbraw/zinc/21/07/27/569210727.db2.gz ZFCLZSIVKUHBIF-MWAVMZGNSA-N 1 2 434.543 6.481 50 30 IKEALO CSc1nc(Nc2ccc([NH+]3CCCC3)cc2)c(C#N)c(-c2ccc(C(C)(C)C)cc2)n1 ZINC000019820411 569330026 /nfs/dbraw/zinc/33/00/26/569330026.db2.gz AAMFQGCREVXTKA-UHFFFAOYSA-N 1 2 443.620 6.378 50 30 IKEALO COc1c2c(cc3c1[C@@H](C#CCOc1cc(C)c(Cl)cc1C(C)C)[N@H+](C)CC3)OCO2 ZINC000020410459 569364002 /nfs/dbraw/zinc/36/40/02/569364002.db2.gz SCRVHZJAEBYCPQ-HXUWFJFHSA-N 1 2 441.955 5.121 50 30 biogenic IKEALO COc1c2c(cc3c1[C@@H](C#CCOc1cc(C)c(Cl)cc1C(C)C)[N@@H+](C)CC3)OCO2 ZINC000020410459 569364003 /nfs/dbraw/zinc/36/40/03/569364003.db2.gz SCRVHZJAEBYCPQ-HXUWFJFHSA-N 1 2 441.955 5.121 50 30 biogenic IKEALO CCn1cc(/C=C2\Oc3c(ccc(O)c3C[N@@H+]3CCC[C@@H](C)C3)C2=O)c2cc(OC)ccc21 ZINC000028182798 569408771 /nfs/dbraw/zinc/40/87/71/569408771.db2.gz CYWOHMRXGGESRQ-VXHGTMSESA-N 1 2 446.547 5.224 50 30 IKEALO CCn1cc(/C=C2\Oc3c(ccc(O)c3C[N@H+]3CCC[C@@H](C)C3)C2=O)c2cc(OC)ccc21 ZINC000028182798 569408772 /nfs/dbraw/zinc/40/87/72/569408772.db2.gz CYWOHMRXGGESRQ-VXHGTMSESA-N 1 2 446.547 5.224 50 30 IKEALO N#Cc1c(-c2ccccc2)c(-c2ccccc2)n(Cc2ccccc2)c1/[NH+]=C/N1CCCC1 ZINC000002622251 569411140 /nfs/dbraw/zinc/41/11/40/569411140.db2.gz ZXXINQMANVQBOA-DFKUXCBWSA-N 1 2 430.555 6.498 50 30 IKEALO COc1ccc(-c2nc3cc(/[NH+]=C/C=C/c4ccc(Br)cc4)ccc3o2)cc1 ZINC000002756904 569420413 /nfs/dbraw/zinc/42/04/13/569420413.db2.gz DNAKIAZHCDTYCD-CZMNVGCUSA-N 1 2 433.305 6.682 50 30 IKEALO COc1ccc(C(=O)C=CNc2cccn3c(-c4ccc(Cl)c(Cl)c4)c[nH+]c23)cc1 ZINC000008782002 569475754 /nfs/dbraw/zinc/47/57/54/569475754.db2.gz GAJMCBGUOCFKJN-ZHACJKMWSA-N 1 2 438.314 6.125 50 30 IKEALO CCN(/C=[NH+]/c1c(C#N)c(-c2ccccc2)c(-c2ccccc2)n1Cc1ccccc1)CC ZINC000009113030 569502506 /nfs/dbraw/zinc/50/25/06/569502506.db2.gz GPRNCHXGVFFGEO-DFKUXCBWSA-N 1 2 432.571 6.744 50 30 IKEALO C[C@@H](c1nnc(SCc2ccc(C#N)cc2)n1-c1ccc(Cl)cc1)[NH+]1CCCCC1 ZINC000009125599 569504714 /nfs/dbraw/zinc/50/47/14/569504714.db2.gz DRMHMHGWBDFNDR-KRWDZBQOSA-N 1 2 438.000 5.632 50 30 IKEALO CCCC/[NH+]=C(\C=C1/SN(CC)C(=S)N1c1ccccc1)c1ccc(Cl)cc1 ZINC000009353422 569524934 /nfs/dbraw/zinc/52/49/34/569524934.db2.gz OPWCBPGPXAQPKY-VCIOACDOSA-N 1 2 430.042 6.546 50 30 IKEALO C(=C/c1ccccc1)\C=N\c1ccc(Cc2ccc(/[NH+]=C/C=C/c3ccccc3)cc2)cc1 ZINC000013464376 518371653 /nfs/dbraw/zinc/37/16/53/518371653.db2.gz VEPYLJPVFMGBKU-GVRZZCCUSA-N 1 2 426.563 8.109 50 30 IKEALO C=CCn1c(C[N@@H+](C)Cc2cccc3cccnc32)nnc1SCc1cccc(F)c1 ZINC000055226280 519179724 /nfs/dbraw/zinc/17/97/24/519179724.db2.gz NQGZPFWWEAXJGK-UHFFFAOYSA-N 1 2 433.556 5.076 50 30 IKEALO C=CCn1c(C[N@H+](C)Cc2cccc3cccnc32)nnc1SCc1cccc(F)c1 ZINC000055226280 519179731 /nfs/dbraw/zinc/17/97/31/519179731.db2.gz NQGZPFWWEAXJGK-UHFFFAOYSA-N 1 2 433.556 5.076 50 30 IKEALO C=CCn1c(SCc2cn3cccc(C)c3[nH+]2)nc2scc(-c3ccccc3)c2c1=O ZINC000012659287 519245259 /nfs/dbraw/zinc/24/52/59/519245259.db2.gz QOUYCWWILNFISM-UHFFFAOYSA-N 1 2 444.585 5.559 50 30 IKEALO CCCCCCCCCC(=O)OCC[NH+]1CCN(C(=O)CCCCCCCCC)CC1 ZINC000095811635 519979116 /nfs/dbraw/zinc/97/91/16/519979116.db2.gz ALPNPGVHCIWBHY-UHFFFAOYSA-N 1 2 438.697 5.955 50 30 IKEALO CCCC[N@H+](C)Cc1c2c(ccc1O)C(=O)/C(=C\c1cn(CC)c3ccc(OC)cc13)O2 ZINC000020646651 520417455 /nfs/dbraw/zinc/41/74/55/520417455.db2.gz BNCBZIGIGYJUDJ-ZMOGYAJESA-N 1 2 434.536 5.224 50 30 IKEALO CCCC[N@@H+](C)Cc1c2c(ccc1O)C(=O)/C(=C\c1cn(CC)c3ccc(OC)cc13)O2 ZINC000020646651 520417461 /nfs/dbraw/zinc/41/74/61/520417461.db2.gz BNCBZIGIGYJUDJ-ZMOGYAJESA-N 1 2 434.536 5.224 50 30 IKEALO CCn1cc(/C=C2/Oc3c(ccc(O)c3C[NH+]3C[C@H](C)C[C@@H](C)C3)C2=O)c2ccccc21 ZINC000020650219 523304752 /nfs/dbraw/zinc/30/47/52/523304752.db2.gz NZJVEMLDYNICJQ-SYVXVWBXSA-N 1 2 430.548 5.461 50 30 IKEALO COc1ccc(C2=C(C(=O)c3ccccc3)[C@@H](C)Nc3[nH+]c4ccccc4n32)cc1OC ZINC000020569231 523870116 /nfs/dbraw/zinc/87/01/16/523870116.db2.gz GIKIRKWSHMQYFO-MRXNPFEDSA-N 1 2 425.488 5.010 50 30 IKEALO N#Cc1ccc(C[NH+]2CCN(C(=O)c3ccc(-c4cccc(Cl)c4Cl)o3)CC2)cc1 ZINC000012808834 526613817 /nfs/dbraw/zinc/61/38/17/526613817.db2.gz CXMSVBYEEFLLKW-UHFFFAOYSA-N 1 2 440.330 5.083 50 30 IKEALO [NH2+]=C(NOC(=O)N1c2ccccc2Sc2ccccc21)c1cccc(Br)c1 ZINC000016426414 526808272 /nfs/dbraw/zinc/80/82/72/526808272.db2.gz JRRSEONXCRUROK-UHFFFAOYSA-N 1 2 440.322 5.509 50 30 IKEALO Brc1cccc(-c2nc3cc(/[NH+]=C/C=C/c4ccc5c(c4)OCO5)ccc3o2)c1 ZINC000001924074 555725111 /nfs/dbraw/zinc/72/51/11/555725111.db2.gz PKDUHMHSMTVTIK-MGTGSMBQSA-N 1 2 447.288 6.402 50 30 IKEALO Clc1ccc(/C=C/C=[NH+]/c2ccc3oc(-c4ccccc4Br)nc3c2)cc1 ZINC000002896775 556149471 /nfs/dbraw/zinc/14/94/71/556149471.db2.gz QLFZTTVZCORTTE-DFJXIDDLSA-N 1 2 437.724 7.326 50 30 IKEALO COc1ccc([C@@H]2Nc3[nH+]c4ccccc4n3C(C)=C2C(=O)c2ccccc2)c(OC)c1 ZINC000013838853 556317231 /nfs/dbraw/zinc/31/72/31/556317231.db2.gz UUXGPJGDKDEHSK-DEOSSOPVSA-N 1 2 425.488 5.334 50 30 IKEALO Cc1cc(/N=C/c2cccn2-c2ccc([NH+](C)C)cc2)ccc1I ZINC000015226988 556512409 /nfs/dbraw/zinc/51/24/09/556512409.db2.gz ADXKROZPYUNPKI-HYARGMPZSA-N 1 2 429.305 5.207 50 30 IKEALO N#CCCN(C(=O)C[N@@H+]1CCc2sccc2[C@@H]1c1cccs1)c1cccc(Cl)c1 ZINC000034863264 556584292 /nfs/dbraw/zinc/58/42/92/556584292.db2.gz YVSKWZKULORQIX-JOCHJYFZSA-N 1 2 442.009 5.357 50 30 IKEALO N#CCCN(C(=O)C[N@H+]1CCc2sccc2[C@@H]1c1cccs1)c1cccc(Cl)c1 ZINC000034863264 556584293 /nfs/dbraw/zinc/58/42/93/556584293.db2.gz YVSKWZKULORQIX-JOCHJYFZSA-N 1 2 442.009 5.357 50 30 IKEALO CC1(C)CC(=O)C2=C(C1)NC(Nc1nc3ccccc3s1)=[NH+][C@H]2c1cccc(Cl)c1 ZINC000016971940 556651753 /nfs/dbraw/zinc/65/17/53/556651753.db2.gz OUFYNXNDCTWGAL-FQEVSTJZSA-N 1 2 436.968 5.705 50 30 IKEALO CCCCCCCCc1c(O)nc(SCC[NH+](CC)CC)n(-c2ccccc2)c1=O ZINC000097951639 556848521 /nfs/dbraw/zinc/84/85/21/556848521.db2.gz ADXCWTDXTRJYTB-UHFFFAOYSA-N 1 2 431.646 5.275 50 30 IKEALO CC(C)(C)[NH+]=C1Nc2ccccc2N[C@@]12CCCN(C(=O)Nc1ccc(F)cc1F)C2 ZINC000097088240 556983641 /nfs/dbraw/zinc/98/36/41/556983641.db2.gz FWFPVRCPVAQXCR-HSZRJFAPSA-N 1 2 427.499 5.066 50 30 IKEALO Cc1ccc(Cl)cc1NC(NC(=O)c1cccs1)=[NH+]CCc1c[nH]c2ccccc12 ZINC000032943247 557017864 /nfs/dbraw/zinc/01/78/64/557017864.db2.gz WIIWMTNHWABBJH-UHFFFAOYSA-N 1 2 436.968 5.441 50 30 IKEALO O=c1oc2ccccc2cc1-c1ccc(/[NH+]=C/C=C/c2ccc(Br)cc2)cc1 ZINC000003140542 557136235 /nfs/dbraw/zinc/13/62/35/557136235.db2.gz OSZCMIRKLTVHCW-NTFWDIDUSA-N 1 2 430.301 6.638 50 30 IKEALO N#Cc1c(/[NH+]=C/N2CCOCC2)n(Cc2ccco2)c(-c2ccccc2)c1-c1ccccc1 ZINC000100986682 557210303 /nfs/dbraw/zinc/21/03/03/557210303.db2.gz WWENXMDAEOVSAZ-ZTKZIYFRSA-N 1 2 436.515 5.327 50 30 IKEALO N#Cc1cccc(Cn2c(C[NH+]3CCCCC3)nc3scc(-c4cccs4)c3c2=O)c1 ZINC000014242605 557327768 /nfs/dbraw/zinc/32/77/68/557327768.db2.gz MOEWTDMLSRXXEF-UHFFFAOYSA-N 1 2 446.601 5.092 50 30 IKEALO Oc1ccc(/[NH+]=C/C=C/c2cccc(Br)c2)cc1-c1nc2ccccc2s1 ZINC000100497211 557410563 /nfs/dbraw/zinc/41/05/63/557410563.db2.gz AZIFYQDMFJNOQK-UAZDYKOFSA-N 1 2 435.346 6.847 50 30 IKEALO CC[C@H](C)c1ccc(NC(NC(=O)c2ccc(F)c(Cl)c2)=[NH+]Cc2ccncc2)cc1 ZINC000045940432 557548871 /nfs/dbraw/zinc/54/88/71/557548871.db2.gz ABKPMXPREWLUPG-INIZCTEOSA-N 1 2 438.934 5.595 50 30 IKEALO C=CCSc1nnc2c(n1)O[C@@H](c1ccc([NH+](CCC)CCC)cc1)Nc1ccccc1-2 ZINC000002978062 557666625 /nfs/dbraw/zinc/66/66/25/557666625.db2.gz ZKKNTWLVCALTMT-QHCPKHFHSA-N 1 2 447.608 5.946 50 30 IKEALO C=CCn1c(C[N@@H+](C)Cc2cccc(-c3ccccc3C)c2)nnc1SC[C@@H]1CCCO1 ZINC000014994193 568827626 /nfs/dbraw/zinc/82/76/26/568827626.db2.gz MNOYHYIPFMHJQF-QHCPKHFHSA-N 1 2 448.636 5.343 50 30 IKEALO C=CCn1c(C[N@H+](C)Cc2cccc(-c3ccccc3C)c2)nnc1SC[C@@H]1CCCO1 ZINC000014994193 568827627 /nfs/dbraw/zinc/82/76/27/568827627.db2.gz MNOYHYIPFMHJQF-QHCPKHFHSA-N 1 2 448.636 5.343 50 30 IKEALO C=CC[C@H](c1cccc(Cl)c1)N(CCC[NH+]1CCOCC1)C(=O)Nc1ccccc1 ZINC000019851490 568855375 /nfs/dbraw/zinc/85/53/75/568855375.db2.gz HDXYEAZGUNXZCQ-HSZRJFAPSA-N 1 2 427.976 5.214 50 30 IKEALO Clc1ccc(CON=C(Cn2cc[nH+]c2)c2ccc(Cl)cc2Cl)c(Cl)c1 ZINC000252625887 569203201 /nfs/dbraw/zinc/20/32/01/569203201.db2.gz QRJJEGAJXVEBNE-UHFFFAOYSA-N 1 2 429.134 6.118 50 30 investigational IKEALO Cc1[nH+]c2cc(N=Cc3ccc(Br)c([N+](=O)[O-])c3)ccc2n1Cc1ccccc1 ZINC000252625330 569203154 /nfs/dbraw/zinc/20/31/54/569203154.db2.gz QHPDNENGOCDLED-UHFFFAOYSA-N 1 2 449.308 5.814 50 30 IKEALO C[N@@H+]1CCc2c(sc(/N=C/c3cc(Cl)cc(Cl)c3O)c2C(=O)OC(C)(C)C)C1 ZINC000008921738 569486842 /nfs/dbraw/zinc/48/68/42/569486842.db2.gz XYNMDSZMAULTIW-NUGSKGIGSA-N 1 2 441.380 5.454 50 30 IKEALO C[N@H+]1CCc2c(sc(/N=C/c3cc(Cl)cc(Cl)c3O)c2C(=O)OC(C)(C)C)C1 ZINC000008921738 569486843 /nfs/dbraw/zinc/48/68/43/569486843.db2.gz XYNMDSZMAULTIW-NUGSKGIGSA-N 1 2 441.380 5.454 50 30 IKEALO C[N@@H+]1CCc2c(sc(/N=C/c3ccccc3Cl)c2C(=O)Nc2ccc(Cl)cc2)C1 ZINC000008923781 569487045 /nfs/dbraw/zinc/48/70/45/569487045.db2.gz HGTVCTQKXFJZAW-BRJLIKDPSA-N 1 2 444.387 6.046 50 30 IKEALO C[N@H+]1CCc2c(sc(/N=C/c3ccccc3Cl)c2C(=O)Nc2ccc(Cl)cc2)C1 ZINC000008923781 569487046 /nfs/dbraw/zinc/48/70/46/569487046.db2.gz HGTVCTQKXFJZAW-BRJLIKDPSA-N 1 2 444.387 6.046 50 30 IKEALO C[N@@H+]1CCc2c(sc(/N=C/c3ccccc3F)c2C(=O)Nc2ccc(Cl)cc2)C1 ZINC000008923777 569487065 /nfs/dbraw/zinc/48/70/65/569487065.db2.gz JOZJHVDGWOSZEJ-BRJLIKDPSA-N 1 2 427.932 5.531 50 30 IKEALO C[N@H+]1CCc2c(sc(/N=C/c3ccccc3F)c2C(=O)Nc2ccc(Cl)cc2)C1 ZINC000008923777 569487066 /nfs/dbraw/zinc/48/70/66/569487066.db2.gz JOZJHVDGWOSZEJ-BRJLIKDPSA-N 1 2 427.932 5.531 50 30 IKEALO N#Cc1ccc(C[N@@H+](CC(=O)Nc2ccc(F)cc2Cl)Cc2cccc(F)c2)cc1 ZINC000040158293 569494545 /nfs/dbraw/zinc/49/45/45/569494545.db2.gz LHJHMHUWYODGKK-UHFFFAOYSA-N 1 2 425.866 5.131 50 30 IKEALO N#Cc1ccc(C[N@H+](CC(=O)Nc2ccc(F)cc2Cl)Cc2cccc(F)c2)cc1 ZINC000040158293 569494546 /nfs/dbraw/zinc/49/45/46/569494546.db2.gz LHJHMHUWYODGKK-UHFFFAOYSA-N 1 2 425.866 5.131 50 30 IKEALO CCc1cccc(C)c1/N=C1/[NH+]=C(N2CCOCC2)N(c2ccc(C)cc2)C12CCCCC2 ZINC000009113833 569502544 /nfs/dbraw/zinc/50/25/44/569502544.db2.gz AXAIDBXKQHQGMY-PBBVDAKRSA-N 1 2 444.623 5.807 50 30 IKEALO Cc1ccc(C[C@@H](C#N)Sc2nnc([C@@H](C)[NH+]3CCCCC3)n2-c2ccc(F)cc2)cc1 ZINC000009127133 569505093 /nfs/dbraw/zinc/50/50/93/569505093.db2.gz FTXQUHLYBKMXMY-XXBNENTESA-N 1 2 449.599 5.489 50 30 IKEALO Cc1ccc(C[C@H](C#N)Sc2nnc([C@H](C)[NH+]3CCCCC3)n2-c2ccc(F)cc2)cc1 ZINC000009127136 569505114 /nfs/dbraw/zinc/50/51/14/569505114.db2.gz FTXQUHLYBKMXMY-WMZHIEFXSA-N 1 2 449.599 5.489 50 30 IKEALO Cc1ccc(Cc2c(C)c(C#N)c3nc4ccccc4n3c2NCCCn2cc[nH+]c2)cc1 ZINC000009308153 569521454 /nfs/dbraw/zinc/52/14/54/569521454.db2.gz GNCZBMIBVFONFQ-UHFFFAOYSA-N 1 2 434.547 5.266 50 30 IKEALO