smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CN(CC(=O)Nc1ccccc1N1CCN(C)CC1)S(=O)(=O)/C=C/c1ccccc1 ZINC000009469916 132318777 /nfs/dbraw/zinc/31/87/77/132318777.db2.gz MNXHTDGQSBNUFY-SFQUDFHCSA-N 0 1 428.558 2.309 50 0 IEAAMN Cc1nc2ccc(S(=O)(=O)N3CCN(c4nc(C)cc(N(C)C)n4)CC3)cc2s1 ZINC000009620958 132323809 /nfs/dbraw/zinc/32/38/09/132323809.db2.gz NTYWLQORZKNNIA-UHFFFAOYSA-N 0 1 432.575 2.280 50 0 IEAAMN COc1ccccc1C(=O)N[C@H](C(=O)Nc1ccc(N2CCN(C)CC2)nc1)C(C)C ZINC000012997185 132341621 /nfs/dbraw/zinc/34/16/21/132341621.db2.gz GBXVABSEICHWDD-NRFANRHFSA-N 0 1 425.533 2.235 50 0 IEAAMN CCOC(=O)c1n[nH]cc1CN1CCC[C@@H](N2CCN(c3ccccc3OC)CC2)C1 ZINC000020915004 521595769 /nfs/dbraw/zinc/59/57/69/521595769.db2.gz LREFQBJUZKDBLE-LJQANCHMSA-N 0 1 427.549 2.382 50 0 IEAAMN COC(=O)c1cn([C@H]2C[C@@H](C(=O)NCc3ccc(OC)cc3)N(CC(C)(C)C)C2)nn1 ZINC000012331043 522329660 /nfs/dbraw/zinc/32/96/60/522329660.db2.gz IYVSKDDYKFKZEU-LPHOPBHVSA-N 0 1 429.521 2.051 50 0 IEAAMN COCC(=O)N[C@H](c1nnc2n1CCN(Cc1ccc(OC)c(C)c1OC)CC2)C(C)C ZINC000020600938 522777526 /nfs/dbraw/zinc/77/75/26/522777526.db2.gz KIHZBHFSLZNSTN-NRFANRHFSA-N 0 1 445.564 2.122 50 0 IEAAMN COC(=O)C1=C(CN2CCN(c3ccccc3)CC2)NC(=O)N[C@H]1c1ccc(OC)cc1 ZINC000057414822 522891208 /nfs/dbraw/zinc/89/12/08/522891208.db2.gz OKVPVRHITWRRQJ-QFIPXVFZSA-N 0 1 436.512 2.298 50 0 IEAAMN COc1ccc(C(=O)NC[C@H](c2cccc(F)c2)N(C)C)cc1S(=O)(=O)NC1CC1 ZINC000022682744 523708052 /nfs/dbraw/zinc/70/80/52/523708052.db2.gz QEAKKMRFSAIJJS-GOSISDBHSA-N 0 1 435.521 2.308 50 0 IEAAMN COCCNC(=O)[C@@H]1Cc2ccc(OC)cc2N2CCN(Cc3ccc(F)cc3)C[C@H]12 ZINC000035871751 523915134 /nfs/dbraw/zinc/91/51/34/523915134.db2.gz FEKDISQAYPSORA-FYYLOGMGSA-N 0 1 427.520 2.460 50 0 IEAAMN CN1CCN([C@@H](CNC(=O)C(=O)Nc2cccc(Cl)c2)c2ccc3c(c2)OCO3)CC1 ZINC000020614252 523918687 /nfs/dbraw/zinc/91/86/87/523918687.db2.gz QNVMHVTYWVKQPB-SFHVURJKSA-N 0 1 444.919 2.112 50 0 IEAAMN Cc1ccc(C)c(NC(=O)C(=O)NC[C@@H](c2ccc3c(c2)OCO3)N2CCN(C)CC2)c1 ZINC000022851278 524132789 /nfs/dbraw/zinc/13/27/89/524132789.db2.gz JFVFSCWYARIVPT-FQEVSTJZSA-N 0 1 438.528 2.076 50 0 IEAAMN COc1ccc(Cl)cc1NC(=O)C(=O)NC[C@H](c1ccsc1)N1CCN(C)CC1 ZINC000022766382 524220878 /nfs/dbraw/zinc/22/08/78/524220878.db2.gz MUADVHUQSCGKFL-QGZVFWFLSA-N 0 1 436.965 2.454 50 0 IEAAMN COc1ccc(Cn2c(=O)[nH]c(=O)c([C@H]3[NH2+]CCc4c5cc(OC)ccc5[nH]c43)c2[O-])cc1 ZINC000020610613 524256353 /nfs/dbraw/zinc/25/63/53/524256353.db2.gz NBORDIWHEORJMZ-OAQYLSRUSA-N 0 1 448.479 2.024 50 0 biogenic IEAAMN Cc1cccc(NC(=O)C(=O)NC[C@H](c2ccc3c(c2)OCO3)N2CCN(C)CC2)c1C ZINC000020614335 524576615 /nfs/dbraw/zinc/57/66/15/524576615.db2.gz CAVVPYXXDWVHDB-HXUWFJFHSA-N 0 1 438.528 2.076 50 0 IEAAMN COc1ccc(OC)c(CN2CCc3nnc([C@@H](C)NC(=O)c4ccco4)n3CC2)c1 ZINC000012135236 524826608 /nfs/dbraw/zinc/82/66/08/524826608.db2.gz NRHNNSIJJPOTOP-OAHLLOKOSA-N 0 1 425.489 2.438 50 0 IEAAMN COc1ccc(OC)c(CN2CCc3nnc([C@H](C)NC(=O)c4ccco4)n3CC2)c1 ZINC000012135239 524829366 /nfs/dbraw/zinc/82/93/66/524829366.db2.gz NRHNNSIJJPOTOP-HNNXBMFYSA-N 0 1 425.489 2.438 50 0 IEAAMN COc1ccc(OC)c(NC(=O)[C@H]2C[C@H]([C@H](C)O)N[C@]23C(=O)Nc2c3cccc2C)c1 ZINC000012890066 524863357 /nfs/dbraw/zinc/86/33/57/524863357.db2.gz NRVIXZWDGPUGHO-FNPWNURISA-N 0 1 425.485 2.157 50 0 biogenic IEAAMN COc1ccc(OC)c(NC(=O)[C@@H]2C[C@H]([C@@H](C)O)N[C@]23C(=O)Nc2c3cccc2C)c1 ZINC000035877537 524863874 /nfs/dbraw/zinc/86/38/74/524863874.db2.gz NRVIXZWDGPUGHO-VHXYXCNASA-N 0 1 425.485 2.157 50 0 IEAAMN COc1ccc(OC)c(S(=O)(=O)NC[C@@H](c2ccsc2)N2CCN(C)CC2)c1 ZINC000022767093 524876103 /nfs/dbraw/zinc/87/61/03/524876103.db2.gz IWYSBWMNTXSZQG-KRWDZBQOSA-N 0 1 425.576 2.032 50 0 IEAAMN Cc1ccc(N2C(=O)N(CC(=O)NCC3(N4CCOCC4)CCCCC3)C(=O)[C@@H]2C)cc1 ZINC000020937917 524924601 /nfs/dbraw/zinc/92/46/01/524924601.db2.gz YQMCZFBQBFURAT-IBGZPJMESA-N 0 1 442.560 2.303 50 0 IEAAMN COc1ccc([C@@H](CNC(=O)C(=O)Nc2cc(F)ccc2F)N2CCN(C)CC2)cc1 ZINC000022795571 525180760 /nfs/dbraw/zinc/18/07/60/525180760.db2.gz LYZYLBBBHBYRCI-HXUWFJFHSA-N 0 1 432.471 2.017 50 0 IEAAMN COc1ccc([C@H](CNC(=O)CN2C(=O)N[C@](C)(C3CC3)C2=O)N2CCCCC2)cc1 ZINC000012568782 525354481 /nfs/dbraw/zinc/35/44/81/525354481.db2.gz GPNKHEDVBNHLLC-WMZHIEFXSA-N 0 1 428.533 2.059 50 0 IEAAMN Cc1ccc([C@@H](CNC(=O)C(=O)NCc2ccccc2Cl)N2CCN(C)CC2)cc1 ZINC000022796620 525760388 /nfs/dbraw/zinc/76/03/88/525760388.db2.gz ZVKZHQBIMWDLGZ-OAQYLSRUSA-N 0 1 428.964 2.370 50 0 IEAAMN COc1cccc(CN(CCC(=O)N2CCNCC2)C(=O)c2ccc(NC(C)=O)cc2)c1 ZINC000035421841 525920390 /nfs/dbraw/zinc/92/03/90/525920390.db2.gz RVQWCQIAXDEZQD-UHFFFAOYSA-N 0 1 438.528 2.118 50 0 IEAAMN Cc1ccc2nc(CCNC(=O)[C@@H]3CCCN3c3nnc(N4CCCC4=O)s3)[nH]c2c1 ZINC000021927128 526245824 /nfs/dbraw/zinc/24/58/24/526245824.db2.gz XGSWOFKCSVUGFY-INIZCTEOSA-N 0 1 439.545 2.177 50 0 IEAAMN O=C(CN1CCC(C(=O)Nc2ccccc2)CC1)NCC1(N2CCOCC2)CCCCC1 ZINC000012906080 526726415 /nfs/dbraw/zinc/72/64/15/526726415.db2.gz UWWNOBDTPVQALJ-UHFFFAOYSA-N 0 1 442.604 2.488 50 0 IEAAMN O=C(N[C@@H]1CCS(=O)(=O)C1)c1ccc(OC2CCN(Cc3ccccn3)CC2)cc1 ZINC000012196851 526945278 /nfs/dbraw/zinc/94/52/78/526945278.db2.gz CHPJBRAKJHILQC-LJQANCHMSA-N 0 1 429.542 2.042 50 0 IEAAMN O=C(Cn1nc(N2CCN(Cc3ccccc3)CC2)ccc1=O)NCc1cccc(F)c1 ZINC000044889653 527415014 /nfs/dbraw/zinc/41/50/14/527415014.db2.gz UXHOHPSWQWBBMM-UHFFFAOYSA-N 0 1 435.503 2.021 50 0 IEAAMN O=c1[nH]c(CN2CCN(C[C@H](O)COCc3ccccc3Cl)CC2)nc2ccccc12 ZINC000022766673 527438169 /nfs/dbraw/zinc/43/81/69/527438169.db2.gz XLSQYPNGIYVTFP-SFHVURJKSA-N 0 1 442.947 2.272 50 0 IEAAMN COc1ccccc1C(=O)N[C@@H](C(=O)Nc1ccc(N2CCN(C)CC2)nc1)C(C)C ZINC000012997187 536999632 /nfs/dbraw/zinc/99/96/32/536999632.db2.gz GBXVABSEICHWDD-OAQYLSRUSA-N 0 1 425.533 2.235 50 0 IEAAMN COc1ccc(CCN2C[C@@H](C(=O)N3CCN(C4CCCC4)CC3)CC2=O)cc1OC ZINC000034918772 555930877 /nfs/dbraw/zinc/93/08/77/555930877.db2.gz NZZJUFHROGCYLZ-IBGZPJMESA-N 0 1 429.561 2.182 50 0 IEAAMN Cc1cc(CN(C)C(=O)C[C@]2(c3cccc(F)c3)CC(=O)N(Cc3cccnc3)C2=O)n[nH]1 ZINC000011789408 556354901 /nfs/dbraw/zinc/35/49/01/556354901.db2.gz KXVDCNHYVSACTL-XMMPIXPASA-N 0 1 449.486 2.498 50 0 IEAAMN CC(C)C[C@@H](NC(=O)CN(C)C)c1nnc2n1CCN(C(=O)CCc1cccs1)CC2 ZINC000011963386 556381502 /nfs/dbraw/zinc/38/15/02/556381502.db2.gz ALWRHRVSJPOAFC-GOSISDBHSA-N 0 1 446.621 2.122 50 0 IEAAMN COCCN1C(=O)N(CCc2ccccc2)C2(CCN(Cc3cn(C)nc3C)CC2)C1=O ZINC000014533576 556421859 /nfs/dbraw/zinc/42/18/59/556421859.db2.gz RKEAGCOAOSVULW-UHFFFAOYSA-N 0 1 439.560 2.216 50 0 IEAAMN CCOC(=O)N1CCC(NC(=O)C2CCN(C(=O)c3[nH]nc4ccccc43)CC2)CC1 ZINC000011025838 556434910 /nfs/dbraw/zinc/43/49/10/556434910.db2.gz GCZPREVMNLYGCE-UHFFFAOYSA-N 0 1 427.505 2.152 50 0 IEAAMN O=C(NC1CC1)c1ccc(NS(=O)(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)cc1 ZINC000032869183 556450161 /nfs/dbraw/zinc/45/01/61/556450161.db2.gz LTSPGJBVVKEGCE-UHFFFAOYSA-N 0 1 449.554 2.164 50 0 IEAAMN CCOc1cc(CN2CCc3nnc(CNC(=O)c4ccncc4)n3CC2)ccc1OC ZINC000014880862 556453536 /nfs/dbraw/zinc/45/35/36/556453536.db2.gz GINZSJJBBCAHSM-UHFFFAOYSA-N 0 1 436.516 2.069 50 0 IEAAMN COC(=O)c1ccc(F)c(S(=O)(=O)[N-]c2ccc(C[N@H+]3CCC[C@H](C(N)=O)C3)cc2)c1 ZINC000072275472 556455010 /nfs/dbraw/zinc/45/50/10/556455010.db2.gz HFZWIBPJTRSBHH-INIZCTEOSA-N 0 1 449.504 2.110 50 0 IEAAMN COCCN1C(=O)C[C@@](CC(=O)N(C)Cc2cc(C)[nH]n2)(c2ccccc2Cl)C1=O ZINC000014981861 556471371 /nfs/dbraw/zinc/47/13/71/556471371.db2.gz GTISHNGYABIIQY-NRFANRHFSA-N 0 1 432.908 2.063 50 0 IEAAMN CCOC(=O)[C@H]1CCCN(C(=O)c2sc3ncnc(N4CCN(C)CC4)c3c2C)C1 ZINC000014983931 556472088 /nfs/dbraw/zinc/47/20/88/556472088.db2.gz MFEJSHDRNWIEOW-HNNXBMFYSA-N 0 1 431.562 2.167 50 0 IEAAMN O=C(NCCCO)c1cn([C@H]2CCCN(Cc3ccc(OC(F)(F)F)cc3)C2)nn1 ZINC000015004858 556481142 /nfs/dbraw/zinc/48/11/42/556481142.db2.gz NWPFLXVUAUQCQZ-HNNXBMFYSA-N 0 1 427.427 2.126 50 0 IEAAMN NC(=O)[C@@H]1Cc2ccccc2CN1CC(=O)N1CCN(Cc2cccc3ccccc32)CC1 ZINC000013163623 556494017 /nfs/dbraw/zinc/49/40/17/556494017.db2.gz JAPFJUXHWJYNGV-VWLOTQADSA-N 0 1 442.563 2.396 50 0 IEAAMN CC(C)C[C@@H]1N[C@@]2(C(=O)Nc3c2cccc3Cl)[C@H]2C(=O)N(C[C@H]3CCCO3)C(=O)[C@@H]12 ZINC000013592037 556530017 /nfs/dbraw/zinc/53/00/17/556530017.db2.gz ATAOPMJJEOVIDZ-OWQFYCGBSA-N 0 1 431.920 2.286 50 0 IEAAMN COCCNC(=O)C1(c2ccc(NS(=O)(=O)c3cc(OC)ccc3OC)cc2)CC1 ZINC000033274620 556558835 /nfs/dbraw/zinc/55/88/35/556558835.db2.gz IXQRTKOOMAWGQP-UHFFFAOYSA-N 0 1 434.514 2.299 50 0 IEAAMN Cc1ccc(NC(=O)CN2CCN(C(=O)CSc3nnc(C(C)(C)C)[nH]3)CC2)cc1 ZINC000032907157 556561685 /nfs/dbraw/zinc/56/16/85/556561685.db2.gz CVJQYFQFLULMMC-UHFFFAOYSA-N 0 1 430.578 2.286 50 0 IEAAMN O=S(=O)(Nc1cc(N2CCCS2(=O)=O)ccc1O)c1cccc(Br)c1 ZINC000072307278 556562170 /nfs/dbraw/zinc/56/21/70/556562170.db2.gz JPGJITCBQQHHGQ-UHFFFAOYSA-N 0 1 447.332 2.495 50 0 IEAAMN Cc1cccc2c1NC(=O)[C@@]21N[C@@H](Cc2ccc(O)cc2)[C@H]2C(=O)N(C(C)(C)C)C(=O)[C@H]21 ZINC000016022005 556575416 /nfs/dbraw/zinc/57/54/16/556575416.db2.gz NLLXPTRRSFTVMA-WKGYELDXSA-N 0 1 433.508 2.462 50 0 IEAAMN COC(=O)c1cccc(S(=O)(=O)N[C@@H](C)CCN2CCN(c3ccccc3)CC2)c1 ZINC000032916443 556615325 /nfs/dbraw/zinc/61/53/25/556615325.db2.gz CGMBCZMYMULIQF-SFHVURJKSA-N 0 1 431.558 2.352 50 0 IEAAMN CC(C)(C)N1C(=O)[C@@H]2[C@H](C1=O)[C@H](Cc1ccc(O)cc1)N[C@]21C(=O)Nc2ccc(F)cc21 ZINC000017027864 556653583 /nfs/dbraw/zinc/65/35/83/556653583.db2.gz WDDYSDDYCOLBBE-YDLHNXBPSA-N 0 1 437.471 2.293 50 0 IEAAMN COc1ccc(C)cc1NS(=O)(=O)c1c(C)cc(N2C(=O)CCS2(=O)=O)cc1C ZINC000011906440 556671581 /nfs/dbraw/zinc/67/15/81/556671581.db2.gz AFWDDBGNYRHFGF-UHFFFAOYSA-N 0 1 438.527 2.488 50 0 IEAAMN CC(C)(C)N1C(=O)[C@@H]2[C@H](Cc3ccc(O)cc3)N[C@]3(C(=O)Nc4ccc(F)cc43)[C@H]2C1=O ZINC000248261100 556677684 /nfs/dbraw/zinc/67/76/84/556677684.db2.gz WDDYSDDYCOLBBE-LUCIHVKJSA-N 0 1 437.471 2.293 50 0 IEAAMN CC(C)(C)N1C(=O)[C@@H]2[C@H](Cc3ccc(O)cc3)N[C@@]3(C(=O)Nc4ccc(F)cc43)[C@H]2C1=O ZINC000248261097 556677750 /nfs/dbraw/zinc/67/77/50/556677750.db2.gz WDDYSDDYCOLBBE-IPRDPGLQSA-N 0 1 437.471 2.293 50 0 IEAAMN Cc1ccccc1N1CCN([C@@H]2CCCN(C(=O)c3ccc(-n4cnnn4)cc3)C2)CC1 ZINC000055341882 556740141 /nfs/dbraw/zinc/74/01/41/556740141.db2.gz RHXMRQNXFVTRMI-JOCHJYFZSA-N 0 1 431.544 2.398 50 0 IEAAMN Cc1c(C(=O)N2CCN(c3ccccn3)CC2)sc2ncnc(N3CCN(C)CC3)c12 ZINC000033048218 556744110 /nfs/dbraw/zinc/74/41/10/556744110.db2.gz VFFXOALLLNRVQH-UHFFFAOYSA-N 0 1 437.573 2.109 50 0 IEAAMN COc1ccc([C@@H]2N[C@H](C(=O)[O-])CS2)cc1C[N@@H+]1C[C@H]2C[C@H](Cn3c(=O)cccc32)C1 ZINC000061991185 556763532 /nfs/dbraw/zinc/76/35/32/556763532.db2.gz MHTNSZSQTDOLMT-CZMAPVLFSA-N 0 1 441.553 2.264 50 0 biogenic IEAAMN COc1ccc(C)cc1-n1nnnc1SC[C@H](O)CN1CCN(c2ccccc2)CC1 ZINC000058438339 556788439 /nfs/dbraw/zinc/78/84/39/556788439.db2.gz LFMVYLPWNFHPQC-LJQANCHMSA-N 0 1 440.573 2.255 50 0 IEAAMN Cc1ccnc(N2CCC[C@H](C(=O)NCCCN3CCN(c4ccc(F)cc4)CC3)C2)n1 ZINC000065001237 556830389 /nfs/dbraw/zinc/83/03/89/556830389.db2.gz KALYNCZOQQZINE-FQEVSTJZSA-N 0 1 440.567 2.469 50 0 IEAAMN Cc1ccc(N(CC(=O)Nc2ccc(N3CCN(C)CC3)cc2)S(C)(=O)=O)c(C)c1 ZINC000065362019 556833988 /nfs/dbraw/zinc/83/39/88/556833988.db2.gz VJRCPEPHCWKBNZ-UHFFFAOYSA-N 0 1 430.574 2.460 50 0 IEAAMN CCOc1ccc(S(=O)(=O)N2CCN(c3cc(C)nc(N4CCCC4)n3)CC2)cc1 ZINC000067622599 556845126 /nfs/dbraw/zinc/84/51/26/556845126.db2.gz CYCPWZGUTAXQAF-UHFFFAOYSA-N 0 1 431.562 2.295 50 0 IEAAMN CNC(=O)c1cc(S(=O)(=O)N(C)[C@H]2CCCN(C3Cc4ccccc4C3)C2)cs1 ZINC000072166440 556899855 /nfs/dbraw/zinc/89/98/55/556899855.db2.gz OWECQKILHJCNMJ-KRWDZBQOSA-N 0 1 433.599 2.360 50 0 IEAAMN CCN1CCN(c2ccc(N3CCC[C@@H](C(=O)NCc4ccc(F)cc4)C3)nn2)CC1 ZINC000033261566 556900786 /nfs/dbraw/zinc/90/07/86/556900786.db2.gz HOAVABALYUZUHU-LJQANCHMSA-N 0 1 426.540 2.290 50 0 IEAAMN Cc1cc(O)c([C@@H](c2ccccc2)N2CCN(CCO)CC2)c(=O)n1Cc1cccnc1 ZINC000023086537 556997283 /nfs/dbraw/zinc/99/72/83/556997283.db2.gz WAPQYRXAUNGPDG-XMMPIXPASA-N 0 1 434.540 2.005 50 0 IEAAMN COc1cccc(NC(=O)Cn2nc(N3CCN(Cc4ccccc4)CC3)ccc2=O)c1 ZINC000049549032 557112649 /nfs/dbraw/zinc/11/26/49/557112649.db2.gz XJWHQUQRFVADKE-UHFFFAOYSA-N 0 1 433.512 2.213 50 0 IEAAMN CN(C)c1nc(N2CCOCC2)ncc1NS(=O)(=O)c1cccc(C(F)(F)F)c1 ZINC000206734892 557150336 /nfs/dbraw/zinc/15/03/36/557150336.db2.gz PFRYVZVUAJHMFO-UHFFFAOYSA-N 0 1 431.440 2.199 50 0 IEAAMN COc1ccccc1N1C[C@@H](C(=O)NCCCN2CCN(c3ccccc3)CC2)CC1=O ZINC000025863105 557228771 /nfs/dbraw/zinc/22/87/71/557228771.db2.gz QIJKOKFKCILPRM-FQEVSTJZSA-N 0 1 436.556 2.377 50 0 IEAAMN CN(C)[C@@H](CNC(=O)N1CCN(S(=O)(=O)c2ccccc2F)CC1)c1ccsc1 ZINC000026392747 557240450 /nfs/dbraw/zinc/24/04/50/557240450.db2.gz GVCGVSWASGQGCR-KRWDZBQOSA-N 0 1 440.566 2.206 50 0 IEAAMN COC(=O)C[C@H](c1ccc2c(c1)OCO2)c1c(O)cc(C)n(CCc2cnc[nH]2)c1=O ZINC000604405310 557248965 /nfs/dbraw/zinc/24/89/65/557248965.db2.gz YSROWBBGXAUAFH-MRXNPFEDSA-N 0 1 425.441 2.252 50 0 biogenic IEAAMN Cc1ccc2c(c1)[C@]1(C(=O)N2)[C@@H]2C(=O)N(c3ccc4c(c3)OCCO4)C(=O)[C@@H]2[C@H]2CCCN21 ZINC000101414035 557284677 /nfs/dbraw/zinc/28/46/77/557284677.db2.gz HOIKFIMALMGQNA-CCIIEHSASA-N 0 1 445.475 2.197 50 0 IEAAMN COc1ccc([C@@H]2CC(c3c(=O)[nH]c(=O)n(-c4ccccc4C)c3O)=NN2C(C)=O)cc1 ZINC000101456260 557286812 /nfs/dbraw/zinc/28/68/12/557286812.db2.gz FSCSFOJQCNXKRQ-IBGZPJMESA-N 0 1 434.452 2.246 50 0 IEAAMN CCCCN1CCN(C(=O)c2cn(CCOC)cc3c(=O)n(-c4ccccc4)nc2-3)CC1 ZINC000011666235 557295781 /nfs/dbraw/zinc/29/57/81/557295781.db2.gz OQVXLENMNMMNEJ-UHFFFAOYSA-N 0 1 437.544 2.343 50 0 IEAAMN COc1ccc([C@H]2CC(c3c(=O)[nH]c(=O)n(-c4cc(C)cc(C)c4)c3O)=NN2)cc1OC ZINC000101762964 557297478 /nfs/dbraw/zinc/29/74/78/557297478.db2.gz WEMVKJANYNGJJK-MRXNPFEDSA-N 0 1 436.468 2.304 50 0 IEAAMN CN1CCN(P2(N3CCN(C)CC3)=NC(C(F)(F)F)=NC(C(F)(F)F)=N2)CC1 ZINC000013301318 557308867 /nfs/dbraw/zinc/30/88/67/557308867.db2.gz WIXOSXYTMXAUTQ-UHFFFAOYSA-N 0 1 433.341 2.363 50 0 IEAAMN O=C(NCCN1CCC2(CC1)C(=O)NCN2c1ccccc1)c1cnc2ccccc2c1 ZINC000072138426 557338357 /nfs/dbraw/zinc/33/83/57/557338357.db2.gz WJOCDBUFEUKYNI-UHFFFAOYSA-N 0 1 429.524 2.393 50 0 IEAAMN CCN1CCN([C@@H](c2ccc(OC)c(OC)c2)c2c(O)cc(C)n(CCOC)c2=O)CC1 ZINC000024023010 557391672 /nfs/dbraw/zinc/39/16/72/557391672.db2.gz HZNNTVXHHOZQNB-QHCPKHFHSA-N 0 1 445.560 2.253 50 0 IEAAMN CCOC(=O)C1C(CN2CCC[C@H](C(=O)OCC)C2)=NC(=O)N[C@@H]1c1cccc(F)c1 ZINC000106615698 557530696 /nfs/dbraw/zinc/53/06/96/557530696.db2.gz NCLOXHOSPVNJIO-HNAYVOBHSA-N 0 1 433.480 2.272 50 0 IEAAMN CCOC(=O)[C@@H]1CCCN(CC2=C(C(=O)OC)[C@H](c3ccc(OCC)cc3)NC(=O)N2)C1 ZINC000106615675 557530868 /nfs/dbraw/zinc/53/08/68/557530868.db2.gz UTOKUDLUBBLBBZ-UZLBHIALSA-N 0 1 445.516 2.141 50 0 IEAAMN Cc1nnc(-c2ccc(NC(=O)C(=O)NC[C@@H](c3ccccc3)N3CCN(C)CC3)cc2)o1 ZINC000044894132 557540086 /nfs/dbraw/zinc/54/00/86/557540086.db2.gz VMCUFADMAZKIIO-NRFANRHFSA-N 0 1 448.527 2.088 50 0 IEAAMN COc1ccc(Cl)cc1S(=O)(=O)N(CCC(=O)N1CCNCC1)C1CCCC1 ZINC000045944110 557552865 /nfs/dbraw/zinc/55/28/65/557552865.db2.gz LZYNKJBQCNGXKH-UHFFFAOYSA-N 0 1 429.970 2.104 50 0 IEAAMN CCCCCN(CCC(=O)N1CCNCC1)S(=O)(=O)c1cc(Cl)ccc1OC ZINC000045944429 557553116 /nfs/dbraw/zinc/55/31/16/557553116.db2.gz QZJIPJUTIQDWBB-UHFFFAOYSA-N 0 1 431.986 2.351 50 0 IEAAMN CCOc1ccc(S(=O)(=O)N(CCC(=O)N2CCNCC2)CCc2ccccc2)cc1 ZINC000045944324 557553149 /nfs/dbraw/zinc/55/31/49/557553149.db2.gz CMNPYDRVSUAYFH-UHFFFAOYSA-N 0 1 445.585 2.141 50 0 IEAAMN C[C@@H](CN(CCC(=O)N1CCNCC1)S(=O)(=O)c1ccc(F)cc1)c1ccccc1 ZINC000045944557 557553155 /nfs/dbraw/zinc/55/31/55/557553155.db2.gz BDWKZXGXMZOCIL-SFHVURJKSA-N 0 1 433.549 2.442 50 0 IEAAMN COc1ccc(S(=O)(=O)N(CCC(=O)N2CCNCC2)C[C@H](C)c2ccccc2)cc1 ZINC000045944570 557553180 /nfs/dbraw/zinc/55/31/80/557553180.db2.gz LHIHTNSJJXZVTK-IBGZPJMESA-N 0 1 445.585 2.312 50 0 IEAAMN COc1ccc(Cl)cc1S(=O)(=O)N(CCC(=O)N1CCNCC1)C1CCCCC1 ZINC000045944696 557553563 /nfs/dbraw/zinc/55/35/63/557553563.db2.gz UMRGRUQVGIHQMI-UHFFFAOYSA-N 0 1 443.997 2.494 50 0 IEAAMN COc1ccc(Cl)cc1S(=O)(=O)N(CC(=O)N1CCNCC1)C1CCCCCC1 ZINC000045974210 557556436 /nfs/dbraw/zinc/55/64/36/557556436.db2.gz WYAPUDAQKGLUGH-UHFFFAOYSA-N 0 1 443.997 2.494 50 0 IEAAMN O=C(CN(C1CCCCC1)S(=O)(=O)c1ccc(Br)cc1)N1CCNCC1 ZINC000045974553 557556598 /nfs/dbraw/zinc/55/65/98/557556598.db2.gz SYWXPKWSHPZUKT-UHFFFAOYSA-N 0 1 444.395 2.204 50 0 IEAAMN COC(=O)c1cc(Br)c(S(=O)(=O)N[C@@H]2c3ccccc3C[C@H]2O)s1 ZINC000225419534 557721043 /nfs/dbraw/zinc/72/10/43/557721043.db2.gz CJXHCYYRJZLNKV-DGCLKSJQSA-N 0 1 432.317 2.234 50 0 IEAAMN COc1ccccc1C(=O)NC(=O)COC(=O)CNC(=O)c1ccc(Cl)cc1Cl ZINC000008882531 562965785 /nfs/dbraw/zinc/96/57/85/562965785.db2.gz LCQGFFFKEBYVAL-UHFFFAOYSA-N 0 1 439.251 2.232 50 0 IEAAMN COc1ccc(S(=O)(=O)N2CCOCC2)cc1NS(=O)(=O)/C=C/c1ccccc1 ZINC000009612387 562974081 /nfs/dbraw/zinc/97/40/81/562974081.db2.gz VZUOJCDNZHVDMT-NTEUORMPSA-N 0 1 438.527 2.129 50 0 IEAAMN COc1ccccc1NS(=O)(=O)c1ccc(/C=C/C(=O)N2CCN(C(C)=O)CC2)cc1 ZINC000009713305 562975749 /nfs/dbraw/zinc/97/57/49/562975749.db2.gz UGBMBBQNRSAMCY-FMIVXFBMSA-N 0 1 443.525 2.200 50 0 IEAAMN CCCc1nnc(NC(=O)CCC(=O)N2CCN(CCn3c(C)ccc3C)CC2)s1 ZINC000020358345 563024612 /nfs/dbraw/zinc/02/46/12/563024612.db2.gz UPNXYLWEWKAARE-UHFFFAOYSA-N 0 1 432.594 2.472 50 0 IEAAMN O=C(N[C@@H]1CCCN(Cc2ccccc2)C1)c1ccc2c(c1)S(=O)(=O)N(C1CC1)C2=O ZINC000078597141 568762181 /nfs/dbraw/zinc/76/21/81/568762181.db2.gz TVZQAYRNEAWXIC-GOSISDBHSA-N 0 1 439.537 2.388 50 0 IEAAMN COC(=O)[C@H](CCSC)NC(=O)N1CCc2nc[nH]c2[C@@H]1c1cc(OC)ccc1OC ZINC000032123784 568781717 /nfs/dbraw/zinc/78/17/17/568781717.db2.gz YCGASKNDNDLWJH-LPHOPBHVSA-N 0 1 448.545 2.379 50 0 biogenic IEAAMN COc1ccc(S(=O)(=O)Nc2cc(N3CCCS3(=O)=O)ccc2OC)cc1C ZINC000015780555 568825345 /nfs/dbraw/zinc/82/53/45/568825345.db2.gz NTFUGMGTBVRMGL-UHFFFAOYSA-N 0 1 426.516 2.353 50 0 IEAAMN CCc1ccc(S(=O)(=O)N(CCC(=O)N2CCNCC2)Cc2ccccc2OC)cc1 ZINC000015862656 568849019 /nfs/dbraw/zinc/84/90/19/568849019.db2.gz CKEUEQGQHOERNT-UHFFFAOYSA-N 0 1 445.585 2.270 50 0 IEAAMN Cc1ccc2c(c1)[C@]1(C(=O)N2)[C@@H]2C(=O)N(c3ccc4c(c3)OCCO4)C(=O)[C@@H]2[C@@H]2CCCN21 ZINC000015955007 568859629 /nfs/dbraw/zinc/85/96/29/568859629.db2.gz HOIKFIMALMGQNA-DNBVQBCISA-N 0 1 445.475 2.197 50 0 biogenic IEAAMN Cc1ccc2c(c1)[C@]1(C(=O)N2)[C@@H]2C(=O)N(c3ccc4c(c3)OCO4)C(=O)[C@@H]2[C@@H]2CCCN21 ZINC000015955113 568859635 /nfs/dbraw/zinc/85/96/35/568859635.db2.gz GYKFICCLCYUNRY-MDTICMOCSA-N 0 1 431.448 2.155 50 0 biogenic IEAAMN Cc1cc2c(c(C)c1)NC(=O)[C@]21[C@@H]2C(=O)N(c3ccc4c(c3)OCO4)C(=O)[C@@H]2[C@@H]2CCCN21 ZINC000015955228 568859652 /nfs/dbraw/zinc/85/96/52/568859652.db2.gz CGRILSBRFQVTJJ-KHTISZTLSA-N 0 1 445.475 2.463 50 0 biogenic IEAAMN CSCC[C@@H]1N[C@]2(c3ccccc3NC2=O)[C@@H]2C(=O)N(CCc3ccccc3)C(=O)[C@@H]21 ZINC000015959482 568860299 /nfs/dbraw/zinc/86/02/99/568860299.db2.gz VKHSBEXGLVXDJD-CMCWBKRRSA-N 0 1 435.549 2.403 50 0 biogenic IEAAMN CSCC[C@H]1N[C@@]2(c3ccccc3NC2=O)[C@@H]2C(=O)N(CCc3ccccc3)C(=O)[C@H]12 ZINC000015959481 568860316 /nfs/dbraw/zinc/86/03/16/568860316.db2.gz VKHSBEXGLVXDJD-FDGPYGQJSA-N 0 1 435.549 2.403 50 0 biogenic IEAAMN CN1CCN(CCNC(=O)c2nc(N3CCCC3)ncc2Cl)[C@@H](c2ccccc2)C1 ZINC000229521945 568886877 /nfs/dbraw/zinc/88/68/77/568886877.db2.gz OMHIJDOIOJFVEZ-LJQANCHMSA-N 0 1 428.968 2.449 50 0 IEAAMN C[C@H](C(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1)N1CCC[C@H]1c1cccn1C ZINC000239274929 568910917 /nfs/dbraw/zinc/91/09/17/568910917.db2.gz AYOFLHWGSDULHY-NQIIRXRSSA-N 0 1 430.574 2.084 50 0 IEAAMN Cc1nn(C(C)(C)C)c2nc(C(C)C)cc(C(=O)N(C)C[C@@H](O)CN3CCN(C)CC3)c12 ZINC000089567343 568937646 /nfs/dbraw/zinc/93/76/46/568937646.db2.gz LYCQYNHGCASTDF-GOSISDBHSA-N 0 1 444.624 2.298 50 0 IEAAMN CN1CCN(CCCNC(=O)c2nc(-c3ccc(N4CCCCCC4)cc3)no2)CC1 ZINC000064746573 568949662 /nfs/dbraw/zinc/94/96/62/568949662.db2.gz LOMHGJFDBWJOCY-UHFFFAOYSA-N 0 1 426.565 2.484 50 0 IEAAMN COc1ccc(CN(CCN2CCOCC2)C[C@@H](O)COCc2ccccc2)cc1OC ZINC000036095565 568951417 /nfs/dbraw/zinc/95/14/17/568951417.db2.gz SBXJQLMRYMIQPA-HSZRJFAPSA-N 0 1 444.572 2.416 50 0 IEAAMN Cc1ccc(CNC(=O)c2cnn3c2n(C)c2c(c3=O)CN(Cc3ccccc3)CC2)o1 ZINC000064836137 568969243 /nfs/dbraw/zinc/96/92/43/568969243.db2.gz LZESYFRHTVXMRO-UHFFFAOYSA-N 0 1 431.496 2.423 50 0 IEAAMN CC[C@@H](C)NC(=O)c1cc([N-]S(=O)(=O)c2cc(C)ccc2C)cnc1N1CC[NH2+]CC1 ZINC000065025186 569090379 /nfs/dbraw/zinc/09/03/79/569090379.db2.gz YKVFIANRUYUAQR-QGZVFWFLSA-N 0 1 445.589 2.437 50 0 IEAAMN CCCN1CCN(C(=O)c2ccc(CN3CCN(c4ccccc4)C(=O)C3=O)cc2)CC1 ZINC000065130194 569109088 /nfs/dbraw/zinc/10/90/88/569109088.db2.gz BGKPEFWQZYFPKE-UHFFFAOYSA-N 0 1 434.540 2.230 50 0 IEAAMN Cn1cc2c(n1)nc(C(=O)N1CCN(C3CCCCC3)CC1)nc2N1CCSCC1 ZINC000065284398 569130119 /nfs/dbraw/zinc/13/01/19/569130119.db2.gz OILSSVCOTQEEHO-UHFFFAOYSA-N 0 1 429.594 2.007 50 0 IEAAMN Cc1cc(N2CCN(C)CC2)n2nc(CN3CCN(c4cccc(Cl)c4)CC3)nc2n1 ZINC000065311619 569133549 /nfs/dbraw/zinc/13/35/49/569133549.db2.gz HXENKYPDVCSUDC-UHFFFAOYSA-N 0 1 440.983 2.160 50 0 IEAAMN O=C(NCCN1CCCC1)c1nc(-c2ccc(S(=O)(=O)N3CCCCCC3)cc2)no1 ZINC000065319253 569134779 /nfs/dbraw/zinc/13/47/79/569134779.db2.gz XTSAMVAZRBCJAZ-UHFFFAOYSA-N 0 1 447.561 2.127 50 0 IEAAMN CCCCN1CCN(C(=O)[C@H]2CCCN(c3cnn(Cc4ccccc4)c(=O)c3)C2)CC1 ZINC000065314080 569135433 /nfs/dbraw/zinc/13/54/33/569135433.db2.gz FKFPMEQYCSKNKZ-QFIPXVFZSA-N 0 1 437.588 2.452 50 0 IEAAMN CN(CCN(C1CC1)S(=O)(=O)c1cc2c(cc1Br)NC(=O)CO2)C1CC1 ZINC000170618794 569147134 /nfs/dbraw/zinc/14/71/34/569147134.db2.gz RSBNTWBWUPCTGJ-UHFFFAOYSA-N 0 1 444.351 2.027 50 0 IEAAMN Cc1cccc([C@H](C)CNC(=O)C(=O)Nc2ccc(OCCN3CCN(C)CC3)cc2)c1 ZINC000089669093 569161167 /nfs/dbraw/zinc/16/11/67/569161167.db2.gz JKJCKHNRCAPAQY-HXUWFJFHSA-N 0 1 438.572 2.480 50 0 IEAAMN O=C(CCCNC(=O)NC1CCCCC1)N[C@@H]1CN(Cc2ccccc2)CC[C@H]1CO ZINC000089834878 569165319 /nfs/dbraw/zinc/16/53/19/569165319.db2.gz NPHAJZFYFPBXQX-RBBKRZOGSA-N 0 1 430.593 2.398 50 0 IEAAMN O=C1c2n[nH]c(-c3ccccc3O)c2[C@@H](c2cccc(O)c2)N1[C@@H]1CCS(=O)(=O)C1 ZINC000027757603 569296962 /nfs/dbraw/zinc/29/69/62/569296962.db2.gz RMZWSYCVHIGJJN-ZUOKHONESA-N 0 1 425.466 2.220 50 0 IEAAMN Cc1ccc(S(=O)(=O)N2CCN(C(=O)CN[C@H](C)c3ccc(F)c(F)c3)CC2)cc1 ZINC000013038724 569307743 /nfs/dbraw/zinc/30/77/43/569307743.db2.gz 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O=C(Nc1cc(C(F)(F)F)c[nH]c1=O)c1cc(S(=O)(=O)N2CCCC2)ccc1O ZINC000095405435 569364489 /nfs/dbraw/zinc/36/44/89/569364489.db2.gz JCYNNQKJFYHILY-UHFFFAOYSA-N 0 1 431.392 2.136 50 0 IEAAMN COc1ccc(CN2CCC(NC(=O)[C@@H](c3ccccc3)n3cnnn3)CC2)cc1OC ZINC000095475111 569372805 /nfs/dbraw/zinc/37/28/05/569372805.db2.gz NIWRPWQBTLCEBS-JOCHJYFZSA-N 0 1 436.516 2.061 50 0 IEAAMN O=c1ccc(-n2ccc3ccccc32)nn1CCNS(=O)(=O)c1c(F)cccc1F ZINC000096097976 569381581 /nfs/dbraw/zinc/38/15/81/569381581.db2.gz DCCVEDSUMZQEJW-UHFFFAOYSA-N 0 1 430.436 2.444 50 0 IEAAMN COC(=O)C[C@H](c1cc(OC)c(OC)c(OC)c1)c1c(O)nc2ccc(C)cn2c1=O ZINC000096114605 569382863 /nfs/dbraw/zinc/38/28/63/569382863.db2.gz AMVYZXKXKLLWBO-CQSZACIVSA-N 0 1 428.441 2.429 50 0 biogenic IEAAMN O=C(Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1)c1ccc(O[C@@H]2CCOC2)nc1 ZINC000225708627 569407316 /nfs/dbraw/zinc/40/73/16/569407316.db2.gz GIJXAYHFAKJKDT-MRXNPFEDSA-N 0 1 441.469 2.092 50 0 IEAAMN COc1ccc(N2C[C@@H](C(=O)Nc3ccc(N4CCN(C)CC4)cc3)CC2=O)cc1OC ZINC000028435166 569410019 /nfs/dbraw/zinc/41/00/19/569410019.db2.gz RMZCKBJZJBOQBY-KRWDZBQOSA-N 0 1 438.528 2.447 50 0 IEAAMN COC(=O)C1C(CN2CCN(c3ccc(F)cc3)CC2)=NC(=O)N[C@H]1c1cccs1 ZINC000057415985 569434214 /nfs/dbraw/zinc/43/42/14/569434214.db2.gz DTWORXGXXGNKHK-IBGZPJMESA-N 0 1 430.505 2.490 50 0 IEAAMN CCCN(CC(=O)c1c(N)n(C2CC2)c(=O)[nH]c1=O)[C@@H]1C[C@@H](OCC)C12CCCCC2 ZINC000230089049 569434282 /nfs/dbraw/zinc/43/42/82/569434282.db2.gz PVHSJTZQLWETLT-QZTJIDSGSA-N 0 1 432.565 2.476 50 0 IEAAMN CCOC(=O)N1CCN(C(=O)CN2CCC[C@H](c3nc(-c4cccc(F)c4)no3)C2)CC1 ZINC000058158519 569449097 /nfs/dbraw/zinc/44/90/97/569449097.db2.gz BWWPMFNASTZMDB-KRWDZBQOSA-N 0 1 445.495 2.356 50 0 IEAAMN Cc1c(C)n(-c2ccc(F)cc2)c2nc3c(c(=O)n(CCN4CCCCC4)c(=O)n3C)n12 ZINC000008706539 569470453 /nfs/dbraw/zinc/47/04/53/569470453.db2.gz JQECGRPXBFUSKM-UHFFFAOYSA-N 0 1 438.507 2.380 50 0 IEAAMN Cc1cn2c3c(nc2n1CCc1ccccc1)n(C)c(=O)n(CCN1CCCCC1)c3=O ZINC000008709852 569470812 /nfs/dbraw/zinc/47/08/12/569470812.db2.gz 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434.544 2.300 50 0 IEAAMN Cc1c(C)n2c(nc3c2c(=O)n(CCN2CCCCC2)c(=O)n3C)n1CCc1ccccc1 ZINC000009243229 569514902 /nfs/dbraw/zinc/51/49/02/569514902.db2.gz OQXBVFMBRPMGST-UHFFFAOYSA-N 0 1 448.571 2.495 50 0 IEAAMN COc1ccc2[nH]c3c(c2c1)CC[NH2+][C@H]3c1c([O-])[nH]c(=O)n(CCc2ccccc2)c1=O ZINC000009334866 569523239 /nfs/dbraw/zinc/52/32/39/569523239.db2.gz ODRKDSFEGZQUNL-NRFANRHFSA-N 0 1 432.480 2.210 50 0 biogenic IEAAMN CCOC(=O)Cn1c(=O)c2c3c(sc2n(CCN2CCCCC2)c1=O)C[C@H](C)CC3 ZINC000009410382 569531366 /nfs/dbraw/zinc/53/13/66/569531366.db2.gz FXVBKVBZPHYAMH-OAHLLOKOSA-N 0 1 433.574 2.399 50 0 IEAAMN O=C(CSc1nc(-c2ccncc2)n[nH]1)N(c1ccccc1)[C@@H]1CCS(=O)(=O)C1 ZINC000009550101 569546660 /nfs/dbraw/zinc/54/66/60/569546660.db2.gz JWHZLPIYUMJZPM-MRXNPFEDSA-N 0 1 429.527 2.179 50 0 IEAAMN COc1ccc(S(=O)(=O)Nc2cccc(-c3ccc(S(C)(=O)=O)nn3)c2)c(OC)c1 ZINC000009572694 569547852 /nfs/dbraw/zinc/54/78/52/569547852.db2.gz WZNZFEGDHFASJY-UHFFFAOYSA-N 0 1 449.510 2.365 50 0 IEAAMN CCOc1ccc(NS(=O)(=O)c2cc(NC(=O)C3=NNC(=O)CC3)ccc2OC)cc1 ZINC000009631481 569553758 /nfs/dbraw/zinc/55/37/58/569553758.db2.gz VRLSEDLTVGHZHZ-UHFFFAOYSA-N 0 1 446.485 2.099 50 0 IEAAMN COc1ccc([C@H](CNC(=O)c2cc(S(N)(=O)=O)ccc2OC)N2CCCCC2)cc1 ZINC000009739557 569565069 /nfs/dbraw/zinc/56/50/69/569565069.db2.gz FPUFVKBNKNPRTE-FQEVSTJZSA-N 0 1 447.557 2.308 50 0 IEAAMN C[C@@H](OC(=O)c1ccccc1NS(=O)(=O)c1ccc2c(c1)OCCO2)C(=O)NC1CC1 ZINC000010210895 569578990 /nfs/dbraw/zinc/57/89/90/569578990.db2.gz HZYQYMOHNFPOBV-CYBMUJFWSA-N 0 1 446.481 2.083 50 0 IEAAMN Cc1ccc(NS(=O)(=O)c2ccc3c(c2)sc(=O)n3CCC(=O)N2CCCC2)nc1 ZINC000035503470 569584209 /nfs/dbraw/zinc/58/42/09/569584209.db2.gz FTDMFWWVDIDPHJ-UHFFFAOYSA-N 0 1 446.554 2.580 50 0 IEAAMN Cc1ccnc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(N4CCCC4)nn3)cc2)n1 ZINC000077099883 569585272 /nfs/dbraw/zinc/58/52/72/569585272.db2.gz KQQGYFHPUUNIGH-UHFFFAOYSA-N 0 1 439.501 2.228 50 0 IEAAMN CCN1CCN(c2nc3nnnn3c3sc4c(c32)CCN(Cc2ccccc2)C4)CC1 ZINC000002326737 132252244 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SKHPIAHFXQGZBI-UHFFFAOYSA-N 0 1 445.585 2.407 50 0 IEAAMN CCOc1ccc(S(=O)(=O)N(CCC(=O)N2CCNCC2)Cc2cccc(C)c2)cc1 ZINC000021534430 521191309 /nfs/dbraw/zinc/19/13/09/521191309.db2.gz MZQKLWWUJWRVKI-UHFFFAOYSA-N 0 1 445.585 2.407 50 0 IEAAMN CCOc1ccc(S(=O)(=O)NCCC(=O)NC[C@H](c2cccs2)N(C)C)cc1 ZINC000012857583 521200907 /nfs/dbraw/zinc/20/09/07/521200907.db2.gz QTDJWGGZCLAGOV-QGZVFWFLSA-N 0 1 425.576 2.234 50 0 IEAAMN CCOc1ccccc1CN1CCc2nnc(CNC(=O)c3ccc(COC)o3)n2CC1 ZINC000020452284 521486714 /nfs/dbraw/zinc/48/67/14/521486714.db2.gz GSCCFUNBAKDERN-UHFFFAOYSA-N 0 1 439.516 2.405 50 0 IEAAMN CCOc1ccccc1CN1CCc2nnc([C@@H](C)NC(=O)C3CCOCC3)n2CC1 ZINC000020919809 521488136 /nfs/dbraw/zinc/48/81/36/521488136.db2.gz HBQMEVHDVGKKRW-QGZVFWFLSA-N 0 1 427.549 2.339 50 0 IEAAMN CCN1CCN(C[C@@H](O)COc2ccc(CN(C)Cc3nc(C)cs3)cc2OC)CC1 ZINC000020777574 521684346 /nfs/dbraw/zinc/68/43/46/521684346.db2.gz YZDTXHXHDJHZNQ-HXUWFJFHSA-N 0 1 448.633 2.469 50 0 IEAAMN CCNC(=O)NC(=O)[C@@H](C)OC(=O)c1ccccc1NS(=O)(=O)c1cc(C)ccc1C ZINC000012631168 521741760 /nfs/dbraw/zinc/74/17/60/521741760.db2.gz OQZPYIQZJZSQSZ-OAHLLOKOSA-N 0 1 447.513 2.495 50 0 IEAAMN COC(=O)c1ccc(N2C(=O)C[C@H](N3CCN(CCCc4ccccc4)CC3)C2=O)cc1 ZINC000022782357 522077382 /nfs/dbraw/zinc/07/73/82/522077382.db2.gz YCCVJUXTHYEAOU-QFIPXVFZSA-N 0 1 435.524 2.356 50 0 IEAAMN CNS(=O)(=O)c1cc(-c2cc(C(=O)N3CCc4ccccc4C3)n[nH]2)ccc1OC ZINC000021806245 522254883 /nfs/dbraw/zinc/25/48/83/522254883.db2.gz HSBAUASVOCQSRS-UHFFFAOYSA-N 0 1 426.498 2.192 50 0 IEAAMN COc1cc(OC)cc(C(=O)N(CCC(=O)N2CCNCC2)Cc2ccc(F)cc2)c1 ZINC000035421879 522844665 /nfs/dbraw/zinc/84/46/65/522844665.db2.gz MYZARHWUDUPNGC-UHFFFAOYSA-N 0 1 429.492 2.307 50 0 IEAAMN CC[C@H]1Oc2ccccc2N(CC(=O)NCCN2CCN(Cc3ccccc3)CC2)C1=O ZINC000020687280 523422308 /nfs/dbraw/zinc/42/23/08/523422308.db2.gz OVMLULCPGIAHAX-JOCHJYFZSA-N 0 1 436.556 2.125 50 0 IEAAMN COc1ccc(C(=O)N(CCC(=O)N2CCNCC2)Cc2ccc(C)cc2)cc1OC ZINC000035421536 523613166 /nfs/dbraw/zinc/61/31/66/523613166.db2.gz WDBAUAISXBIXQO-UHFFFAOYSA-N 0 1 425.529 2.477 50 0 IEAAMN COc1ccc(C(=O)NCCc2nnc3n2CCN(Cc2ccc4c(c2)CCO4)CC3)cc1 ZINC000012134416 523703745 /nfs/dbraw/zinc/70/37/45/523703745.db2.gz GXZYGQLEHJHVJI-UHFFFAOYSA-N 0 1 447.539 2.252 50 0 IEAAMN COc1ccc(C(=O)NC[C@H](c2ccc3c(c2)OCO3)N2CCN(C)CC2)cc1OC ZINC000020614345 523708156 /nfs/dbraw/zinc/70/81/56/523708156.db2.gz WDYJMYSMELCIIE-GOSISDBHSA-N 0 1 427.501 2.151 50 0 IEAAMN COc1ccc(C)cc1NC(=O)C(=O)NC[C@@H](c1ccc(F)cc1)N1CCN(C)CC1 ZINC000022796236 523820247 /nfs/dbraw/zinc/82/02/47/523820247.db2.gz IYCFFVDMNKJGPF-FQEVSTJZSA-N 0 1 428.508 2.186 50 0 IEAAMN COC(=O)[C@H](CCSC)NC(=O)N1CCc2nc[nH]c2[C@H]1c1cc(OC)cc(OC)c1 ZINC000020762025 523900245 /nfs/dbraw/zinc/90/02/45/523900245.db2.gz OQFYXPCQAZEJIS-PKOBYXMFSA-N 0 1 448.545 2.379 50 0 biogenic IEAAMN CC[C@H](C)N1C(=O)[C@@H]2[C@H](C1=O)[C@@H](Cc1ccc(O)cc1)N[C@@]21C(=O)Nc2ccc(F)cc21 ZINC000035375251 523946425 /nfs/dbraw/zinc/94/64/25/523946425.db2.gz 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COc1ccc(S(=O)(=O)[N-]c2cc(C(=O)NC(C)C)ccc2N2CC[NH2+]CC2)cc1 ZINC000033033763 556714617 /nfs/dbraw/zinc/71/46/17/556714617.db2.gz HSPVMCLFSHKJIG-UHFFFAOYSA-N 0 1 432.546 2.044 50 0 IEAAMN CC[C@H](C)NC(=O)c1ccc(N2CC[NH2+]CC2)c([N-]S(=O)(=O)c2cccc(OC)c2)c1 ZINC000033034060 556715174 /nfs/dbraw/zinc/71/51/74/556715174.db2.gz XLUACOXXHLFQRL-INIZCTEOSA-N 0 1 446.573 2.434 50 0 IEAAMN O=C(NC[C@@H]1CCCN(Cc2cnc(N3CCOCC3)s2)C1)c1ccc2c(c1)OCO2 ZINC000019229384 556718022 /nfs/dbraw/zinc/71/80/22/556718022.db2.gz BORMWNAXNVUJTG-INIZCTEOSA-N 0 1 444.557 2.350 50 0 IEAAMN COc1ccc([C@@H](CNC(=O)CCc2nc(-c3nc[nH]n3)no2)N2CCCCC2)cc1 ZINC000078718613 556735383 /nfs/dbraw/zinc/73/53/83/556735383.db2.gz WKNYUZJXGBYGIP-QGZVFWFLSA-N 0 1 425.493 2.139 50 0 IEAAMN COc1ccc(OC)c(S(=O)(=O)Nc2cccc(Cn3nc4ccccn4c3=O)c2)c1 ZINC000058911819 556793008 /nfs/dbraw/zinc/79/30/08/556793008.db2.gz DXFPZQIBVBOTHD-UHFFFAOYSA-N 0 1 440.481 2.362 50 0 IEAAMN CC(C)c1n[nH]c(SCC(=O)N2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)n1 ZINC000002627817 556801071 /nfs/dbraw/zinc/80/10/71/556801071.db2.gz IQAAJGBNCKQKKU-UHFFFAOYSA-N 0 1 443.982 2.207 50 0 IEAAMN CC(C)c1nc(SCC(=O)N2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)n[nH]1 ZINC000002627817 556801075 /nfs/dbraw/zinc/80/10/75/556801075.db2.gz IQAAJGBNCKQKKU-UHFFFAOYSA-N 0 1 443.982 2.207 50 0 IEAAMN O=S(=O)(c1ccc(F)cc1F)N1CCN(c2ccc(Nc3ccncc3)nn2)CC1 ZINC000065364967 556835560 /nfs/dbraw/zinc/83/55/60/556835560.db2.gz IGBHJZUJDCPKQS-UHFFFAOYSA-N 0 1 432.456 2.404 50 0 IEAAMN COc1cccc(S(=O)(=O)N2CCN(c3nc(C)cc(N4CCCCC4)n3)CC2)c1 ZINC000065364812 556835671 /nfs/dbraw/zinc/83/56/71/556835671.db2.gz VYOBIQOBJKSRDR-UHFFFAOYSA-N 0 1 431.562 2.295 50 0 IEAAMN CCN1CCN(c2ccc(N3CCC[C@@H](C(=O)NCc4ccccc4OC)C3)nn2)CC1 ZINC000033261564 556900751 /nfs/dbraw/zinc/90/07/51/556900751.db2.gz OQYVKTYRNBLLNO-HXUWFJFHSA-N 0 1 438.576 2.160 50 0 IEAAMN CCOC(=O)c1ccc(N2C(=O)C=C(N3CCC(CCN4CCOCC4)CC3)C2=O)cc1 ZINC000019890150 556939328 /nfs/dbraw/zinc/93/93/28/556939328.db2.gz GZFWDQWQZOLPKY-UHFFFAOYSA-N 0 1 441.528 2.055 50 0 IEAAMN Nc1nc(CN2CCN(C(c3ccccc3)c3ccccc3)CC2)nc(N2CCOCC2)n1 ZINC000020019203 556963678 /nfs/dbraw/zinc/96/36/78/556963678.db2.gz GRMPEHTXHCLPQE-UHFFFAOYSA-N 0 1 445.571 2.198 50 0 IEAAMN CCCCN1C(=O)NC(=O)C(=C(CC)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)OC)C1=O ZINC000020290463 557005745 /nfs/dbraw/zinc/00/57/45/557005745.db2.gz ZQSHGNJOSNPOIL-BDBAMQCISA-N 0 1 440.500 2.384 50 0 IEAAMN O=C(Cn1ncc2c1-c1ccccc1OC2)NCCN1CCN(Cc2ccccc2)CC1 ZINC000020356882 557011075 /nfs/dbraw/zinc/01/10/75/557011075.db2.gz YIUQVGGTDXSAIS-UHFFFAOYSA-N 0 1 431.540 2.377 50 0 IEAAMN COc1ccc(NS(=O)(=O)c2cc(NC(=O)CNC(=O)[C@H]3C[C@@H]3C)ccc2OC)cc1 ZINC000023189112 557072369 /nfs/dbraw/zinc/07/23/69/557072369.db2.gz QKSOEMGTOMMGMT-GUYCJALGSA-N 0 1 447.513 2.215 50 0 IEAAMN CC(=O)c1cccc(NS(=O)(=O)c2c[nH]c(-c3nnc(C(=O)N4CCCC4)o3)c2)c1 ZINC000085808816 557076652 /nfs/dbraw/zinc/07/66/52/557076652.db2.gz KBIWZZRGOPEHSW-UHFFFAOYSA-N 0 1 429.458 2.304 50 0 IEAAMN COc1cc2c(cc1OC)-c1[nH]nc(C(=O)N3C[C@H]4C[C@@H](C3)[C@@H]3CCCC(=O)N3C4)c1C2 ZINC000604404003 557246567 /nfs/dbraw/zinc/24/65/67/557246567.db2.gz HUGDQATXPKEXQA-XUWXXGDYSA-N 0 1 436.512 2.471 50 0 biogenic IEAAMN COC(=O)C[C@@H](c1ccc(OC)c(O)c1)c1c(O)cc(C)n(CCc2cnc[nH]2)c1=O ZINC000604404641 557247792 /nfs/dbraw/zinc/24/77/92/557247792.db2.gz GNOAGBVDDQBVOS-INIZCTEOSA-N 0 1 427.457 2.237 50 0 biogenic IEAAMN COc1ccc([C@@H]2CC(c3c(=O)[nH]c(=O)n(-c4cc(C)cc(C)c4)c3O)=NN2)c(OC)c1 ZINC000101762986 557297586 /nfs/dbraw/zinc/29/75/86/557297586.db2.gz DTAMMYIZRQYPHB-KRWDZBQOSA-N 0 1 436.468 2.304 50 0 IEAAMN COc1ccc(OC)c([C@H]2CC(c3c(=O)[nH]c(=O)n(-c4cc(C)cc(C)c4)c3O)=NN2)c1 ZINC000101762971 557297597 /nfs/dbraw/zinc/29/75/97/557297597.db2.gz QJOZXQQSFHKWEO-QGZVFWFLSA-N 0 1 436.468 2.304 50 0 IEAAMN Cc1nnc(-c2ccc(NC(=O)C(=O)NC[C@H](c3ccccc3)N3CCN(C)CC3)cc2)o1 ZINC000044894135 557540175 /nfs/dbraw/zinc/54/01/75/557540175.db2.gz VMCUFADMAZKIIO-OAQYLSRUSA-N 0 1 448.527 2.088 50 0 IEAAMN COc1cccc(CN(CCC(=O)N2CCNCC2)S(=O)(=O)c2ccc(C)c(C)c2)c1 ZINC000045944552 557553259 /nfs/dbraw/zinc/55/32/59/557553259.db2.gz UFVQTWAJHLCHNK-UHFFFAOYSA-N 0 1 445.585 2.325 50 0 IEAAMN Cc1cc(C)c(S(=O)(=O)N(CCCOC(C)C)CCC(=O)N2CCNCC2)cc1C ZINC000045944888 557553581 /nfs/dbraw/zinc/55/35/81/557553581.db2.gz FJUBHBYOFUDPEX-UHFFFAOYSA-N 0 1 439.622 2.240 50 0 IEAAMN CCOc1ccc(S(=O)(=O)N(CCCc2ccccc2)CC(=O)N2CCNCC2)cc1 ZINC000045974664 557556650 /nfs/dbraw/zinc/55/66/50/557556650.db2.gz YQXAPVXJESYQDM-UHFFFAOYSA-N 0 1 445.585 2.141 50 0 IEAAMN CCc1ccccc1N(C)S(=O)(=O)c1ccc2[nH]cc(C(=O)NCCOC)c(=O)c2c1 ZINC000006296641 562946574 /nfs/dbraw/zinc/94/65/74/562946574.db2.gz XTLVLZRNLUKTCK-UHFFFAOYSA-N 0 1 443.525 2.292 50 0 IEAAMN COc1cccc([C@@H]2NC(=O)N[C@@](O)(C(F)(F)F)C2=C(O)c2cccnc2)c1OC ZINC000006558913 562947340 /nfs/dbraw/zinc/94/73/40/562947340.db2.gz NJLHMMFSBDAMBF-GLJUWKHASA-N 0 1 425.363 2.203 50 0 IEAAMN CCN(C(=O)CSc1nc(-c2cc(Cl)ccc2OC)n[nH]1)[C@H]1CCS(=O)(=O)C1 ZINC000009662732 562974937 /nfs/dbraw/zinc/97/49/37/562974937.db2.gz DSPCLZNVTIYWCQ-LBPRGKRZSA-N 0 1 444.966 2.261 50 0 IEAAMN CC(=O)NC[C@H]1CN(c2ccc(-c3ccc(CNCc4c[nH]nn4)cc3)c(F)c2)C(=O)O1 ZINC000040379938 563099567 /nfs/dbraw/zinc/09/95/67/563099567.db2.gz BTTNOGHPGJANSW-IBGZPJMESA-N 0 1 438.463 2.362 50 0 investigational IEAAMN COc1ccc([C@@H]2NC(=O)N[C@](O)(C(F)(F)F)C2=C(O)c2cccnc2)cc1OC ZINC000000915118 568636880 /nfs/dbraw/zinc/63/68/80/568636880.db2.gz XFIDXAICANIFSG-RVKKMQEKSA-N 0 1 425.363 2.203 50 0 IEAAMN CCOC(=O)C1=C(Cn2cnc3ccccc3c2=O)NC(=O)N[C@@H]1c1ccc(OC)cc1 ZINC000031681271 568741617 /nfs/dbraw/zinc/74/16/17/568741617.db2.gz PVISRLBELHVGAX-HXUWFJFHSA-N 0 1 434.452 2.276 50 0 IEAAMN COc1cc2c(cc1OC)CN(C(=O)CN1CCC(C(=O)Nc3cccnc3)CC1)CC2 ZINC000083925374 568785905 /nfs/dbraw/zinc/78/59/05/568785905.db2.gz BVTBCFNWVVJVCQ-UHFFFAOYSA-N 0 1 438.528 2.334 50 0 IEAAMN COc1ccccc1C1=Nc2ccc(S(=O)(=O)N3CCCCC3)cc2S(=O)(=O)N1 ZINC000015682391 568807020 /nfs/dbraw/zinc/80/70/20/568807020.db2.gz NGLZOKLDOFNVEP-UHFFFAOYSA-N 0 1 435.527 2.240 50 0 IEAAMN CCc1ccc2c(c1)[C@]1(C(=O)N2)[C@@H]2C(=O)N(c3ccc4c(c3)OCO4)C(=O)[C@@H]2[C@@H]2CCCN21 ZINC000016032752 568867644 /nfs/dbraw/zinc/86/76/44/568867644.db2.gz AOGIBEHNSIMDBK-DNBVQBCISA-N 0 1 445.475 2.409 50 0 biogenic IEAAMN CCc1ccc(N(C)S(=O)(=O)c2ccc3[nH]cc(C(=O)NCCOC)c(=O)c3c2)cc1 ZINC000006181198 568867959 /nfs/dbraw/zinc/86/79/59/568867959.db2.gz HYLVLFBBJPHAMJ-UHFFFAOYSA-N 0 1 443.525 2.292 50 0 IEAAMN COCCNC(=O)c1c[nH]c2ccc(S(=O)(=O)N(C)c3ccccc3C)cc2c1=O ZINC000006181282 568868181 /nfs/dbraw/zinc/86/81/81/568868181.db2.gz FEDBMHWCVOALBK-UHFFFAOYSA-N 0 1 429.498 2.038 50 0 IEAAMN CS[C@@H]1CN(S(=O)(=O)c2ccc(C(=O)N3CCCC3)c(F)c2)C[C@H]1N1CCCC1 ZINC000239367410 568911322 /nfs/dbraw/zinc/91/13/22/568911322.db2.gz AIPGSTOJPNHOIR-RTBURBONSA-N 0 1 441.594 2.262 50 0 IEAAMN CCN1c2ccccc2[C@]2(C1=O)[C@@H]1C(=O)N(c3ccc4c(c3)OCO4)C(=O)[C@@H]1[C@@H]1CCCN12 ZINC000026771808 568916756 /nfs/dbraw/zinc/91/67/56/568916756.db2.gz KYYGTNDHBWVTCN-DNBVQBCISA-N 0 1 445.475 2.261 50 0 biogenic IEAAMN Cc1nc([C@@H](NS(=O)(=O)CCNC(=O)OCc2ccccc2)c2ccccc2)n[nH]1 ZINC000089497079 568926957 /nfs/dbraw/zinc/92/69/57/568926957.db2.gz QSXSQZVRUSDYOM-SFHVURJKSA-N 0 1 429.502 2.048 50 0 IEAAMN COc1ccc(NS(=O)(=O)c2cc3c(cc2Br)n(C)c(=O)n3C)cc1 ZINC000064775632 568954724 /nfs/dbraw/zinc/95/47/24/568954724.db2.gz GWDUMRHAOPPERZ-UHFFFAOYSA-N 0 1 426.292 2.449 50 0 IEAAMN CC(C)N1CCN(Cc2nc(Cn3ccn4nc(-c5ccccc5)cc4c3=O)no2)CC1 ZINC000065235954 569119443 /nfs/dbraw/zinc/11/94/43/569119443.db2.gz KNVSCTUXDAXUFV-UHFFFAOYSA-N 0 1 433.516 2.120 50 0 IEAAMN O=C(NCCN1C[C@H]2C[C@@H](C1)c1cccc(=O)n1C2)c1cc(-c2ccc3c(c2)CCO3)n[nH]1 ZINC000524730539 569126082 /nfs/dbraw/zinc/12/60/82/569126082.db2.gz MNRNZJXHHZWLCM-APWZRJJASA-N 0 1 445.523 2.022 50 0 biogenic IEAAMN COc1ccc2c(ccn2CCC(=O)NCCN2C[C@H]3C[C@@H](C2)c2cccc(=O)n2C3)c1 ZINC000524731333 569126477 /nfs/dbraw/zinc/12/64/77/569126477.db2.gz TYRPWOACPOMNCN-QUCCMNQESA-N 0 1 434.540 2.437 50 0 biogenic IEAAMN COCCn1cc(C(=O)NCCN2C[C@H]3C[C@@H](C2)c2cccc(=O)n2C3)c2ccccc21 ZINC000524732193 569126848 /nfs/dbraw/zinc/12/68/48/569126848.db2.gz FZVDQMMLCNNGFJ-MOPGFXCFSA-N 0 1 434.540 2.299 50 0 biogenic IEAAMN Cc1cc(N2CCN(C)CC2)n2nc(CN3CCN(c4cccc(C)c4C)CC3)nc2n1 ZINC000065311630 569133460 /nfs/dbraw/zinc/13/34/60/569133460.db2.gz FEOKZNZILIGIHV-UHFFFAOYSA-N 0 1 434.592 2.124 50 0 IEAAMN CCN1CCN(c2cc(C)nc3nc(CN4CCN(c5ccc(C)cc5)CC4)nn32)CC1 ZINC000065311656 569133633 /nfs/dbraw/zinc/13/36/33/569133633.db2.gz AFFWVUICUDADAV-UHFFFAOYSA-N 0 1 434.592 2.205 50 0 IEAAMN CCOc1cc(N2CCN(C)CC2)ccc1NC(=O)C1=C(C)N(C)c2ncnn2[C@H]1C ZINC000170614657 569146501 /nfs/dbraw/zinc/14/65/01/569146501.db2.gz OYHNDCPPDSPBGT-INIZCTEOSA-N 0 1 425.537 2.352 50 0 IEAAMN CN1CCN(CCOc2ccc(NC(=O)C(=O)N3CCc4c3cc(F)cc4F)cc2)CC1 ZINC000170617144 569147165 /nfs/dbraw/zinc/14/71/65/569147165.db2.gz BORKZJUPWAYGRR-UHFFFAOYSA-N 0 1 444.482 2.119 50 0 IEAAMN O=C(C[C@@H]1NC(=O)N(Cc2cccc(F)c2)C1=O)Nc1nnc(CCc2ccccc2)[nH]1 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CCc1ccc(-c2n[nH]c(SCC(=O)N3CC(=O)NC(=O)C34CCCCC4)n2)cc1 ZINC000014183403 556383378 /nfs/dbraw/zinc/38/33/78/556383378.db2.gz NZLDTHDIHCXZEF-UHFFFAOYSA-N 0 1 427.530 2.314 50 0 IEAAMN COC(=O)CN1C(=O)N(CCc2ccccc2)C2(CCN(Cc3ccccn3)CC2)C1=O ZINC000014530696 556420388 /nfs/dbraw/zinc/42/03/88/556420388.db2.gz LWOTYDNGRBMJOU-UHFFFAOYSA-N 0 1 436.512 2.096 50 0 IEAAMN COc1ccc([C@@H]2N[C@@H](C(=O)[O-])CS2)cc1C[N@@H+]1C[C@H]2C[C@H](Cn3c(=O)cccc32)C1 ZINC000004408196 556434763 /nfs/dbraw/zinc/43/47/63/556434763.db2.gz MHTNSZSQTDOLMT-IDWSUWKASA-N 0 1 441.553 2.264 50 0 biogenic IEAAMN O=C1N[C@@H](Cc2ccccc2)C(=O)N2C[C@@H](NCc3cnn(-c4cccc(Cl)c4)c3)C[C@@H]12 ZINC000014744769 556440460 /nfs/dbraw/zinc/44/04/60/556440460.db2.gz DBZBBQYOLIMTTH-BVSLBCMMSA-N 0 1 449.942 2.326 50 0 IEAAMN C[C@@H]1CN(C[C@@H]2CCCN2C(=O)CCNS(=O)(=O)c2cccc(Cl)c2)C[C@H](C)O1 ZINC000072277204 556457735 /nfs/dbraw/zinc/45/77/35/556457735.db2.gz ISOVGGMQTWAYRT-JZXOWHBKSA-N 0 1 443.997 2.109 50 0 IEAAMN COCCN1C(=O)C[C@](CC(=O)N(C)Cc2cc(C)[nH]n2)(c2ccccc2Cl)C1=O ZINC000014981862 556471356 /nfs/dbraw/zinc/47/13/56/556471356.db2.gz GTISHNGYABIIQY-OAQYLSRUSA-N 0 1 432.908 2.063 50 0 IEAAMN COCc1ccc(C(=O)NCc2nnc3n2CCN(Cc2ccccc2OC)CC3)o1 ZINC000014995123 556477311 /nfs/dbraw/zinc/47/73/11/556477311.db2.gz VPOIBXSHHIMTJR-UHFFFAOYSA-N 0 1 425.489 2.014 50 0 IEAAMN CCCCN1C(=O)[C@@H]2[C@H](C1=O)[C@H](Cc1ccc(O)cc1)N[C@]21C(=O)Nc2ccc(F)cc21 ZINC000016021915 556575083 /nfs/dbraw/zinc/57/50/83/556575083.db2.gz AEIZHXWFYSWLLE-VKDGWMQASA-N 0 1 437.471 2.295 50 0 IEAAMN CCc1ccc(CN(C(=O)C2=CC3C=CC=C[C@@H]3OC2=O)[C@H]2CCS(=O)(=O)C2)cc1 ZINC000016734918 556633092 /nfs/dbraw/zinc/63/30/92/556633092.db2.gz IGOMAWOSTUZDRY-ZJOUEHCJSA-N 0 1 427.522 2.359 50 0 IEAAMN CCCCN1C(=O)NC(=O)C(=C(CC)Nc2c(C)n(C)n(-c3ccccc3)c2=O)C1=O ZINC000017028609 556653524 /nfs/dbraw/zinc/65/35/24/556653524.db2.gz JZGUWFZXVVASCW-WUKNDPDISA-N 0 1 425.489 2.439 50 0 IEAAMN COc1ccc(N2C(=O)CCS2(=O)=O)cc1S(=O)(=O)Nc1c(C)cc(C)cc1C ZINC000011858334 556663891 /nfs/dbraw/zinc/66/38/91/556663891.db2.gz HLPVYGMSDRWUBM-UHFFFAOYSA-N 0 1 438.527 2.488 50 0 IEAAMN COc1ccc(OC)c(NC(=O)[C@@H]2C[C@H]([C@H](C)O)N[C@]23C(=O)Nc2c3cccc2C)c1 ZINC000248335816 556681287 /nfs/dbraw/zinc/68/12/87/556681287.db2.gz NRVIXZWDGPUGHO-OATUZAKOSA-N 0 1 425.485 2.157 50 0 IEAAMN O=C(Cn1c([O-])nc2c(-c3ccccc3)c[nH]c2c1=O)N1CC[NH+](Cc2ccccc2)CC1 ZINC000033037998 556723968 /nfs/dbraw/zinc/72/39/68/556723968.db2.gz XCGCUVLPWSKSNR-UHFFFAOYSA-N 0 1 443.507 2.442 50 0 IEAAMN CN(Cc1nc2ccc(F)cc2[nH]1)C(=O)C[C@H]1C(=O)NCCN1Cc1cccc(F)c1F ZINC000053537237 556726678 /nfs/dbraw/zinc/72/66/78/556726678.db2.gz MJMYVMVVFIZSMX-SFHVURJKSA-N 0 1 445.445 2.329 50 0 IEAAMN CCOC(=O)C1CCN(CC2=NC(=O)N[C@@H](c3ccc(OC)cc3)C2C(=O)OCC)CC1 ZINC000019538627 556794409 /nfs/dbraw/zinc/79/44/09/556794409.db2.gz XFLRGTIXJQGMCQ-FQEVSTJZSA-N 0 1 445.516 2.141 50 0 IEAAMN COc1cc(OC)cc(C(=O)N(CCC(=O)N2CCNCC2)Cc2ccccc2OC)c1 ZINC000065314915 556833198 /nfs/dbraw/zinc/83/31/98/556833198.db2.gz QKAKWSOMCGRGHY-UHFFFAOYSA-N 0 1 441.528 2.177 50 0 IEAAMN Cc1cc(N2CCN(S(=O)(=O)c3cc(C)c(C)cc3C)CC2)nc(N2CCOCC2)n1 ZINC000065363801 556835149 /nfs/dbraw/zinc/83/51/49/556835149.db2.gz YKPZOXZHZRUPBN-UHFFFAOYSA-N 0 1 445.589 2.058 50 0 IEAAMN COc1ccc(S(=O)(=O)N2CCN(c3cc(C)nc(N4CCCC4)n3)CC2)cc1C ZINC000065363996 556835482 /nfs/dbraw/zinc/83/54/82/556835482.db2.gz LANVGJPWACXWFK-UHFFFAOYSA-N 0 1 431.562 2.213 50 0 IEAAMN CN(Cc1n[nH]c2c1CCCCC2)C(=O)C[C@@H]1C(=O)NCCN1Cc1cccc(F)c1 ZINC000067834291 556847004 /nfs/dbraw/zinc/84/70/04/556847004.db2.gz AQSXXUYZZOYBFJ-OAQYLSRUSA-N 0 1 427.524 2.167 50 0 IEAAMN Cc1cc(O)c([C@H](c2ccccc2)N2CCN(CCO)CC2)c(=O)n1Cc1cccnc1 ZINC000023086535 556997350 /nfs/dbraw/zinc/99/73/50/556997350.db2.gz WAPQYRXAUNGPDG-DEOSSOPVSA-N 0 1 434.540 2.005 50 0 IEAAMN O[C@@H](COCCOc1ccccc1Br)CN1CCN(c2ccccn2)CC1 ZINC000023109585 557004190 /nfs/dbraw/zinc/00/41/90/557004190.db2.gz OAHSZTWEMLTVNJ-QGZVFWFLSA-N 0 1 436.350 2.423 50 0 IEAAMN O=S(=O)(NC1CCN(CCCc2nnnn2-c2ccccc2)CC1)c1ccc(F)cc1 ZINC000048299734 557061715 /nfs/dbraw/zinc/06/17/15/557061715.db2.gz PIPKSHIWXGEHIK-UHFFFAOYSA-N 0 1 444.536 2.177 50 0 IEAAMN NC(=O)[C@@H]1CN(CC(=O)N2CCN(Cc3cccc4ccccc43)CC2)c2ccccc2O1 ZINC000023990033 557130177 /nfs/dbraw/zinc/13/01/77/557130177.db2.gz DGKWLVHUKHVYRA-DEOSSOPVSA-N 0 1 444.535 2.237 50 0 IEAAMN O=C(Cn1nnn(-c2ccccc2)c1=O)NC[C@@H](c1ccccc1Cl)N1CCCC1 ZINC000024929620 557181174 /nfs/dbraw/zinc/18/11/74/557181174.db2.gz ASELSSSADJGCBF-IBGZPJMESA-N 0 1 426.908 2.036 50 0 IEAAMN CCCn1c(N)c([C@H](c2ccc(OC)cc2)N2CCN(c3ccccc3)CC2)c(=O)[nH]c1=O ZINC000025778052 557225492 /nfs/dbraw/zinc/22/54/92/557225492.db2.gz LBGOLUASLMBPIM-QFIPXVFZSA-N 0 1 449.555 2.449 50 0 IEAAMN COc1ccccc1N1C[C@H](C(=O)NCCCN2CCN(c3ccccc3)CC2)CC1=O ZINC000025863112 557229013 /nfs/dbraw/zinc/22/90/13/557229013.db2.gz QIJKOKFKCILPRM-HXUWFJFHSA-N 0 1 436.556 2.377 50 0 IEAAMN CCOC(=O)C1=C(CN2CCN(C(=O)OC(C)(C)C)CC2)NC(=O)N[C@@H]1c1ccccc1 ZINC000026912367 557250840 /nfs/dbraw/zinc/25/08/40/557250840.db2.gz VOFWWAQAQSYROK-LJQANCHMSA-N 0 1 444.532 2.410 50 0 IEAAMN COc1ccccc1-n1c(=O)[nH]c(=O)c(C2=NN(C(C)=O)[C@@H](c3sccc3C)C2)c1O ZINC000101455606 557285973 /nfs/dbraw/zinc/28/59/73/557285973.db2.gz MHJXHPKHIPJQRM-OAHLLOKOSA-N 0 1 440.481 2.308 50 0 IEAAMN COc1cccc(NC(=O)CC2C(=O)Nc3nc(N4CCc5ccccc5C4)[nH]c(=O)c32)c1 ZINC000100243034 557389630 /nfs/dbraw/zinc/38/96/30/557389630.db2.gz GBSFVKBZAXDDJJ-GOSISDBHSA-N 0 1 445.479 2.406 50 0 IEAAMN CCOC(=O)C1C(CN2CCC[C@H](C(=O)OCC)C2)=NC(=O)N[C@@H]1c1cccc(OC)c1 ZINC000106615654 557530723 /nfs/dbraw/zinc/53/07/23/557530723.db2.gz AQDJXLMENCYMTF-OXJNMPFZSA-N 0 1 445.516 2.141 50 0 IEAAMN CCOC(=O)C1C(CN2CCC[C@@H](C(=O)OCC)C2)=NC(=O)N[C@@H]1c1cccc(OC)c1 ZINC000106615657 557530815 /nfs/dbraw/zinc/53/08/15/557530815.db2.gz AQDJXLMENCYMTF-OXQOHEQNSA-N 0 1 445.516 2.141 50 0 IEAAMN CCOC(=O)C1C(CN2CCC[C@@H](C(=O)OCC)C2)=NC(=O)N[C@@H]1c1cccc(F)c1 ZINC000106615700 557530878 /nfs/dbraw/zinc/53/08/78/557530878.db2.gz NCLOXHOSPVNJIO-DNVCBOLYSA-N 0 1 433.480 2.272 50 0 IEAAMN CC(=O)c1ccc(NS(=O)(=O)c2c[nH]c(-c3nnc(C(=O)N4CCCC4)o3)c2)cc1 ZINC000085808511 557537166 /nfs/dbraw/zinc/53/71/66/557537166.db2.gz STEYWDGEVPMRNS-UHFFFAOYSA-N 0 1 429.458 2.304 50 0 IEAAMN CCCCCN(CC(=O)N1CCNCC1)S(=O)(=O)c1ccc(Br)cc1 ZINC000045974417 557556453 /nfs/dbraw/zinc/55/64/53/557556453.db2.gz CJDKFNFNJIRJTK-UHFFFAOYSA-N 0 1 432.384 2.062 50 0 IEAAMN C[C@@H]1CN(C[C@H]2CCCN2C(=O)CCNS(=O)(=O)c2cccc(Cl)c2)C[C@H](C)O1 ZINC000228018082 557829294 /nfs/dbraw/zinc/82/92/94/557829294.db2.gz ISOVGGMQTWAYRT-SOLBZPMBSA-N 0 1 443.997 2.109 50 0 IEAAMN CC(C)N1C(=O)NC(=O)[C@@]2(Cc3ccccc3N3CC[N@@H+](Cc4ccccc4)C[C@H]32)C1=O ZINC000229905241 557833931 /nfs/dbraw/zinc/83/39/31/557833931.db2.gz ZJFYNNZOLAKHQD-OFVILXPXSA-N 0 1 432.524 2.407 50 0 IEAAMN CC(C)N1C(=O)NC(=O)[C@@]2(Cc3ccccc3N3CCN(Cc4ccccc4)C[C@H]32)C1=O ZINC000229905241 557833932 /nfs/dbraw/zinc/83/39/32/557833932.db2.gz ZJFYNNZOLAKHQD-OFVILXPXSA-N 0 1 432.524 2.407 50 0 IEAAMN CCN(c1ccccc1)S(=O)(=O)c1ccc2[nH]cc(C(=O)N3CCOCC3)c(=O)c2c1 ZINC000004004103 562940726 /nfs/dbraw/zinc/94/07/26/562940726.db2.gz FDOYZIRBMRGKPC-UHFFFAOYSA-N 0 1 441.509 2.216 50 0 IEAAMN COCCCNC(=O)c1c[nH]c2ccc(S(=O)(=O)N(C)c3ccccc3C)cc2c1=O ZINC000006181284 562946417 /nfs/dbraw/zinc/94/64/17/562946417.db2.gz KKQWNYRQDWVUCF-UHFFFAOYSA-N 0 1 443.525 2.428 50 0 IEAAMN COCCNC(=O)c1c[nH]c2ccc(S(=O)(=O)N(C)c3ccc(C)c(C)c3)cc2c1=O ZINC000006181263 562946440 /nfs/dbraw/zinc/94/64/40/562946440.db2.gz VWFVOTGWGHPOSO-UHFFFAOYSA-N 0 1 443.525 2.346 50 0 IEAAMN CC(C)N1CCN(C(=O)C[C@]2(c3ccccc3)CC(=O)N(CCc3ccccn3)C2=O)CC1 ZINC000299770416 568756602 /nfs/dbraw/zinc/75/66/02/568756602.db2.gz TVPNNZXIWCVRAD-AREMUKBSSA-N 0 1 448.567 2.264 50 0 IEAAMN O=C(c1cc(-c2ccc(F)cc2)[nH]n1)N1CCc2nn(Cc3cccnc3)c(=O)cc2C1 ZINC000263616995 568777440 /nfs/dbraw/zinc/77/74/40/568777440.db2.gz LOBQGWSURGWGRM-UHFFFAOYSA-N 0 1 430.443 2.414 50 0 IEAAMN COc1cccc(CN(CCC(=O)N2CCNCC2)S(=O)(=O)c2cc(C)ccc2C)c1 ZINC000015862671 568849026 /nfs/dbraw/zinc/84/90/26/568849026.db2.gz NSRUGRPSOTUUSC-UHFFFAOYSA-N 0 1 445.585 2.325 50 0 IEAAMN Cc1ccc2c(c1C)NC(=O)[C@]21[C@@H]2C(=O)N(c3ccc4c(c3)OCO4)C(=O)[C@@H]2[C@@H]2CCCN21 ZINC000015956811 568859822 /nfs/dbraw/zinc/85/98/22/568859822.db2.gz HXYBCBNOZXGTGU-KHTISZTLSA-N 0 1 445.475 2.463 50 0 biogenic IEAAMN CCN(CC)S(=O)(=O)c1ccc([C@@H](C)NCC(=O)NCc2ccc3c(c2)OCO3)cc1 ZINC000012943118 568870374 /nfs/dbraw/zinc/87/03/74/568870374.db2.gz JUTBYWDBYORLAW-MRXNPFEDSA-N 0 1 447.557 2.413 50 0 IEAAMN COc1ccc(S(=O)(=O)N2CCN(c3cc(-n4cccc4)nc(C)n3)CC2)cc1C ZINC000090607859 568890409 /nfs/dbraw/zinc/89/04/09/568890409.db2.gz PHUSTXGFDRVDDW-UHFFFAOYSA-N 0 1 427.530 2.404 50 0 IEAAMN COCCn1cc(CC(=O)NCC[N@H+]2C[C@H]3C[C@@H](C2)c2cccc(=O)n2C3)c2ccccc21 ZINC000524729056 568903537 /nfs/dbraw/zinc/90/35/37/568903537.db2.gz AWWIFUCFRMJVNN-CTNGQTDRSA-N 0 1 448.567 2.227 50 0 biogenic IEAAMN COCCn1cc(CC(=O)NCCN2C[C@H]3C[C@@H](C2)c2cccc(=O)n2C3)c2ccccc21 ZINC000524729056 568903539 /nfs/dbraw/zinc/90/35/39/568903539.db2.gz AWWIFUCFRMJVNN-CTNGQTDRSA-N 0 1 448.567 2.227 50 0 biogenic IEAAMN CCc1nc(CN2C(=O)COc3ccc(S(=O)(=O)Nc4ccccc4OC)cc32)no1 ZINC000064450709 568928879 /nfs/dbraw/zinc/92/88/79/568928879.db2.gz VEJMVQBEPOYCIZ-UHFFFAOYSA-N 0 1 444.469 2.367 50 0 IEAAMN CCOC(=O)C1C(CN2CCC[C@H](C(=O)OCC)C2)=NC(=O)N[C@H]1c1ccc(OC)cc1 ZINC000036155601 568966391 /nfs/dbraw/zinc/96/63/91/568966391.db2.gz ZGWLOVMVSBVBOC-JXFKEZNVSA-N 0 1 445.516 2.141 50 0 IEAAMN CCN(CC)c1onc(-c2ccccc2)c1CN(CCOC)C[C@@H](O)CN1CCOCC1 ZINC000036208292 568973367 /nfs/dbraw/zinc/97/33/67/568973367.db2.gz VHVLEXJAVIALEA-NRFANRHFSA-N 0 1 446.592 2.329 50 0 IEAAMN CN(C)[C@@H](CN1C(=O)c2ccccc2N[C@]12c1ccccc1N(C)C2=O)c1cccs1 ZINC000036358062 569084855 /nfs/dbraw/zinc/08/48/55/569084855.db2.gz GMGFKBJIHOWWGC-GBXCKJPGSA-N 0 1 432.549 2.439 50 0 IEAAMN Cc1ccc(S(=O)(=O)[N-]c2cnc(N3CC[NH2+]CC3)c(C(=O)N3CCCC3)c2)cc1C ZINC000065025235 569090578 /nfs/dbraw/zinc/09/05/78/569090578.db2.gz AQUWKXTUVRXNMD-UHFFFAOYSA-N 0 1 443.573 2.145 50 0 IEAAMN CCCCNC(=O)c1cc([N-]S(=O)(=O)c2ccc(C)c(C)c2)cnc1N1CC[NH2+]CC1 ZINC000065025245 569090677 /nfs/dbraw/zinc/09/06/77/569090677.db2.gz MMWHJSFEMYVGCK-UHFFFAOYSA-N 0 1 445.589 2.439 50 0 IEAAMN COc1ccc(-c2nc(-c3ccc(C(=O)NCCN4CCN(C)CC4)s3)no2)cc1 ZINC000065062902 569097243 /nfs/dbraw/zinc/09/72/43/569097243.db2.gz WXNOKXDKTPMPCO-UHFFFAOYSA-N 0 1 427.530 2.451 50 0 IEAAMN C[C@@H]1CCCN(S(=O)(=O)c2ccc(C(=O)NCCCN3C[C@H](C)O[C@@H](C)C3)cc2)C1 ZINC000036413127 569105402 /nfs/dbraw/zinc/10/54/02/569105402.db2.gz ROWHPCLATPIKIA-QYZOEREBSA-N 0 1 437.606 2.336 50 0 IEAAMN COc1ccc(C)cc1NS(=O)(=O)c1ccc2onc(C(=O)N3CCOCC3)c2c1 ZINC000065115474 569106876 /nfs/dbraw/zinc/10/68/76/569106876.db2.gz MMTATVZLMMTASX-UHFFFAOYSA-N 0 1 431.470 2.418 50 0 IEAAMN Cc1ccc(-c2cc3c(=O)n(Cc4noc(CN5CCN(C(C)C)CC5)n4)ccn3n2)cc1 ZINC000065235812 569119461 /nfs/dbraw/zinc/11/94/61/569119461.db2.gz 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/nfs/dbraw/zinc/49/43/01/569494301.db2.gz MCUZZTUGGATCJZ-IBGZPJMESA-N 0 1 439.512 2.497 50 0 IEAAMN Cn1nc(Br)c2c1ncnc2NCCN1CCN(c2ccc(F)cc2)CC1 ZINC000069951143 569525377 /nfs/dbraw/zinc/52/53/77/569525377.db2.gz JKSRRXSJTONOAP-UHFFFAOYSA-N 0 1 434.317 2.499 50 0 IEAAMN COc1cc(CNC(=O)CN2CCC(c3n[nH]c(C4CC4)n3)CC2)cc(OC)c1OC ZINC000069967005 569525873 /nfs/dbraw/zinc/52/58/73/569525873.db2.gz KYWIUUGRXOEYQM-UHFFFAOYSA-N 0 1 429.521 2.204 50 0 IEAAMN COc1cc(CNC(=O)CN2CCC(c3nc(C4CC4)n[nH]3)CC2)cc(OC)c1OC ZINC000069967005 569525874 /nfs/dbraw/zinc/52/58/74/569525874.db2.gz KYWIUUGRXOEYQM-UHFFFAOYSA-N 0 1 429.521 2.204 50 0 IEAAMN COc1ccc(S(=O)(=O)Nc2cc(N3CCCS3(=O)=O)ccc2OC)cc1F ZINC000009569129 569547593 /nfs/dbraw/zinc/54/75/93/569547593.db2.gz VEACILOYSVKNQC-UHFFFAOYSA-N 0 1 430.479 2.184 50 0 IEAAMN COc1cccc(-c2cc(C(=O)N3CCN(C(=O)c4cnn5ccccc45)CC3)n[nH]2)c1 ZINC000077101247 569585613 /nfs/dbraw/zinc/58/56/13/569585613.db2.gz JXPRCNJIIAVEGR-UHFFFAOYSA-N 0 1 430.468 2.331 50 0 IEAAMN 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519798976 /nfs/dbraw/zinc/79/89/76/519798976.db2.gz AQRUUMSLDWSHEG-NKTGRTDOSA-N 0 1 444.532 2.276 50 0 IEAAMN CCCN1CCN(C(=O)CCc2nc3c(C)nn(-c4ccc(C)cc4)c3n(C)c2=O)CC1 ZINC000021155978 519856032 /nfs/dbraw/zinc/85/60/32/519856032.db2.gz QNOSSXLJAHYGTG-UHFFFAOYSA-N 0 1 436.560 2.223 50 0 IEAAMN CCOC(=O)C1=C(CN2CCN(C(=O)OCC)CC2)NC(=O)N[C@H]1c1cc(C)ccc1C ZINC000012412486 520514102 /nfs/dbraw/zinc/51/41/02/520514102.db2.gz KYMHMJOMBJWZTQ-FQEVSTJZSA-N 0 1 444.532 2.249 50 0 IEAAMN CCCCOC[C@@H](O)CN1CCN(CCN2C(=O)c3cccc4cccc(c43)C2=O)CC1 ZINC000022802852 520801522 /nfs/dbraw/zinc/80/15/22/520801522.db2.gz IZVQLSNBASPZJP-FQEVSTJZSA-N 0 1 439.556 2.231 50 0 IEAAMN CCOc1ccc(S(=O)(=O)NC[C@@H](c2ccc3c(c2)OCO3)N2CCN(C)CC2)cc1 ZINC000022851639 521201987 /nfs/dbraw/zinc/20/19/87/521201987.db2.gz VAQAEIUTYARSBI-FQEVSTJZSA-N 0 1 447.557 2.081 50 0 IEAAMN CCOc1ccccc1CN1CCc2nnc([C@H](C)NC(=O)C3CCOCC3)n2CC1 ZINC000020919816 521487663 /nfs/dbraw/zinc/48/76/63/521487663.db2.gz HBQMEVHDVGKKRW-KRWDZBQOSA-N 0 1 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/nfs/dbraw/zinc/03/47/32/524034732.db2.gz GZEUNKKXKIANCU-IBGZPJMESA-N 0 1 441.576 2.340 50 0 IEAAMN COc1ccc(Cn2c(=O)[nH]c(=O)c([C@@H]3[NH2+]CCc4c5cc(OC)ccc5[nH]c43)c2[O-])cc1 ZINC000020610611 524256235 /nfs/dbraw/zinc/25/62/35/524256235.db2.gz NBORDIWHEORJMZ-NRFANRHFSA-N 0 1 448.479 2.024 50 0 biogenic IEAAMN COc1ccc(OC)c([C@@H]2NC(=O)N[C@@](O)(C(F)(F)F)C2=C(O)c2cccnc2)c1 ZINC000035088561 524899357 /nfs/dbraw/zinc/89/93/57/524899357.db2.gz BDPLDTAWXWEASQ-VKJFTORMSA-N 0 1 425.363 2.203 50 0 IEAAMN COc1ccc(S(=O)(=O)NC[C@H](c2ccsc2)N2CCN(C)CC2)cc1OC ZINC000022767102 525065053 /nfs/dbraw/zinc/06/50/53/525065053.db2.gz CZHJUXGZKYJSHB-QGZVFWFLSA-N 0 1 425.576 2.032 50 0 IEAAMN Cc1ccc2nc(CCNC(=O)[C@H]3CCCN3c3nnc(N4CCCC4=O)s3)[nH]c2c1 ZINC000021927136 526246327 /nfs/dbraw/zinc/24/63/27/526246327.db2.gz XGSWOFKCSVUGFY-MRXNPFEDSA-N 0 1 439.545 2.177 50 0 IEAAMN O=C(NCCN1CCN(Cc2ccccc2)CC1)c1cc(=O)n2c3ccccc3nc2s1 ZINC000033008888 526313814 /nfs/dbraw/zinc/31/38/14/526313814.db2.gz 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O=C(Cc1ccccc1)NCCCN1CCN(CCCNC(=O)Cc2ccccc2)CC1 ZINC000020510118 527280582 /nfs/dbraw/zinc/28/05/82/527280582.db2.gz IRXLHWQRMFTTHW-UHFFFAOYSA-N 0 1 436.600 2.102 50 0 IEAAMN Cn1cccc1[C@@H](CNC(=O)C(=O)Nc1ccc(C(F)(F)F)cc1)N1CCN(C)CC1 ZINC000021156898 527402129 /nfs/dbraw/zinc/40/21/29/527402129.db2.gz XTVCEMQKRCPCFC-GOSISDBHSA-N 0 1 437.466 2.087 50 0 IEAAMN CN1CCN(c2ccc(NC(=O)[C@H]3CC(=O)N(c4ccc5c(c4)OCCO5)C3)cc2)CC1 ZINC000009643254 536423743 /nfs/dbraw/zinc/42/37/43/536423743.db2.gz QEBPVABPZQMTIJ-KRWDZBQOSA-N 0 1 436.512 2.201 50 0 IEAAMN NS(=O)(=O)c1ccc(N2CCN(CCOc3cccc(Br)c3)CC2)cc1 ZINC000097325210 555702928 /nfs/dbraw/zinc/70/29/28/555702928.db2.gz UPJVGPLECXTABN-UHFFFAOYSA-N 0 1 440.363 2.298 50 0 IEAAMN CCCCOc1ccc(-c2nnc(CCC(=O)NCCC[NH+]3CCOCC3)c(=O)[n-]2)cc1 ZINC000034763306 555905033 /nfs/dbraw/zinc/90/50/33/555905033.db2.gz SVPPYCPXWIPWCX-UHFFFAOYSA-N 0 1 443.548 2.194 50 0 IEAAMN COc1ccc(NC(=O)C2=NN(C)C(=O)CC2)cc1NS(=O)(=O)c1ccc(F)cc1 ZINC000008746717 556210055 /nfs/dbraw/zinc/21/00/55/556210055.db2.gz JYVUEJRFQQGPIS-UHFFFAOYSA-N 0 1 434.449 2.182 50 0 IEAAMN O=C(Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1)[C@H]1CC(=O)N(c2ccccc2)C1 ZINC000009190872 556252916 /nfs/dbraw/zinc/25/29/16/556252916.db2.gz SFRPWCFNFOGIFW-HNNXBMFYSA-N 0 1 437.481 2.269 50 0 IEAAMN COc1ccc2nc(SCC(=O)N3CCN(S(=O)(=O)c4ccccc4)C3)[nH]c2c1 ZINC000009290327 556274048 /nfs/dbraw/zinc/27/40/48/556274048.db2.gz CLWQMUHBJNCDKA-UHFFFAOYSA-N 0 1 432.527 2.154 50 0 IEAAMN COc1ccc([C@@H]2NC(=O)N[C@@](O)(C(F)(F)F)C2=C(O)c2cccnc2)cc1OC ZINC000011859164 556367746 /nfs/dbraw/zinc/36/77/46/556367746.db2.gz XFIDXAICANIFSG-MPGHIAIKSA-N 0 1 425.363 2.203 50 0 IEAAMN COC(=O)c1cn([C@H]2C[C@@H](C(=O)NCc3ccco3)N(CCCc3ccccc3)C2)nn1 ZINC000012037149 556390200 /nfs/dbraw/zinc/39/02/00/556390200.db2.gz RMLWNDSMSQRHHK-RXVVDRJESA-N 0 1 437.500 2.222 50 0 IEAAMN C[C@@H]1CN(CCCNC(=O)c2ccc(S(=O)(=O)N3CCC[C@H](C)C3)cc2)C[C@H](C)O1 ZINC000013009146 556435397 /nfs/dbraw/zinc/43/53/97/556435397.db2.gz 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COc1cc2c(cc1OC)[C@H](c1ccccc1)N(C(=O)CN1CCC[C@H](C(N)=O)C1)CC2 ZINC000029693427 556480226 /nfs/dbraw/zinc/48/02/26/556480226.db2.gz GTITWPWGRJSADP-CYFREDJKSA-N 0 1 437.540 2.375 50 0 IEAAMN O=C(NCCN1CCc2ccccc2C1)[C@H]1CCCN(S(=O)(=O)c2ccccc2)C1 ZINC000030634676 556500814 /nfs/dbraw/zinc/50/08/14/556500814.db2.gz ZWXDRPSSLWUAID-NRFANRHFSA-N 0 1 427.570 2.262 50 0 IEAAMN CCCCN1C(=O)[C@@H]2[C@H](C1=O)[C@H](Cc1ccc(O)cc1)N[C@@]21C(=O)Nc2ccc(F)cc21 ZINC000013572152 556522588 /nfs/dbraw/zinc/52/25/88/556522588.db2.gz AEIZHXWFYSWLLE-CMCWBKRRSA-N 0 1 437.471 2.295 50 0 IEAAMN CCCCN1C(=O)[C@@H]2[C@H](C1=O)[C@@H](Cc1ccc(O)cc1)N[C@]21C(=O)Nc2ccc(F)cc21 ZINC000016021914 556575009 /nfs/dbraw/zinc/57/50/09/556575009.db2.gz AEIZHXWFYSWLLE-FDGPYGQJSA-N 0 1 437.471 2.295 50 0 IEAAMN Cc1ccc2c(c1)[C@]1(N[C@@H](Cc3ccc(O)cc3)[C@H]3C(=O)N(C(C)(C)C)C(=O)[C@H]31)C(=O)N2 ZINC000016024917 556576214 /nfs/dbraw/zinc/57/62/14/556576214.db2.gz NLFUYJWZMXQUOT-PBQROFAYSA-N 0 1 433.508 2.462 50 0 IEAAMN COc1cc2c(cc1OC)[C@H](c1c([O-])[nH]c(=O)n(-c3ccc(Cl)cc3)c1=O)[NH2+]CC2 ZINC000016996417 556652433 /nfs/dbraw/zinc/65/24/33/556652433.db2.gz BKXXKCNWHLPJKW-GOSISDBHSA-N 0 1 429.860 2.137 50 0 biogenic IEAAMN Cn1cccc1[C@@H](CNC(=O)C(=O)NCc1ccc2c(c1)OCO2)N1CCCCCC1 ZINC000011898749 556669228 /nfs/dbraw/zinc/66/92/28/556669228.db2.gz VABGVPAUKISPJB-LJQANCHMSA-N 0 1 426.517 2.104 50 0 IEAAMN COC(=O)c1ccc(NC(=O)C(=O)NC[C@H](c2cccn2C)N2CCCCCC2)cc1 ZINC000011898797 556669464 /nfs/dbraw/zinc/66/94/64/556669464.db2.gz XKZSJNHOHKMMCZ-HXUWFJFHSA-N 0 1 426.517 2.484 50 0 IEAAMN COc1ccc(N2C(=O)CCS2(=O)=O)cc1S(=O)(=O)Nc1ccc(F)c(Cl)c1 ZINC000011978298 556678085 /nfs/dbraw/zinc/67/80/85/556678085.db2.gz BNXKUWKQBHDXLM-UHFFFAOYSA-N 0 1 448.881 2.355 50 0 IEAAMN O=C(NC[C@@H](c1ccc(F)cc1)N1CCCC1)c1cccc(N2C(=O)CCS2(=O)=O)c1 ZINC000011998206 556679417 /nfs/dbraw/zinc/67/94/17/556679417.db2.gz XXTYKHVTSRKERA-FQEVSTJZSA-N 0 1 445.516 2.459 50 0 IEAAMN COc1ccc(C(=O)N(CCC(=O)N2CCNCC2)CCc2ccccc2)cc1OC 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2.027 50 0 IEAAMN COc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)CSc1nc(C)n[nH]1 ZINC000011658508 557228623 /nfs/dbraw/zinc/22/86/23/557228623.db2.gz SIDVOXJDNJLNQL-UHFFFAOYSA-N 0 1 425.536 2.027 50 0 IEAAMN COC(=O)C[C@H](c1ccc(C(=O)OC)cc1)c1c(O)cc(C)n(CCc2cnc[nH]2)c1=O ZINC000604404469 557247594 /nfs/dbraw/zinc/24/75/94/557247594.db2.gz HOQATRQFACSVIT-GOSISDBHSA-N 0 1 439.468 2.310 50 0 biogenic IEAAMN CCOC(=O)C1CCN(c2c(=O)c(=O)c2NCCCN(CC)Cc2ccccc2)CC1 ZINC000101433699 557285347 /nfs/dbraw/zinc/28/53/47/557285347.db2.gz MKBBTRLQSQCLBB-UHFFFAOYSA-N 0 1 427.545 2.386 50 0 IEAAMN COc1ccccc1-n1c(=O)[nH]c(=O)c(C2=NN(C(C)=O)[C@@H](c3ccc(C)s3)C2)c1O ZINC000101456042 557286668 /nfs/dbraw/zinc/28/66/68/557286668.db2.gz YJNWETSJINYOJS-OAHLLOKOSA-N 0 1 440.481 2.308 50 0 IEAAMN CCOc1ccccc1[C@@H]1CC(c2c([O-])[nH]c(=O)n(Cc3ccccc3)c2=O)=NN1C(C)=O ZINC000101456863 557287451 /nfs/dbraw/zinc/28/74/51/557287451.db2.gz QEZHPUAWLLERHG-IBGZPJMESA-N 0 1 448.479 2.387 50 0 IEAAMN 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/nfs/dbraw/zinc/29/08/16/557290816.db2.gz ZGFQGZKZBRWLNM-UHFFFAOYSA-N 0 1 440.544 2.392 50 0 IEAAMN CCN1CCN(c2ncnc3sc(C(=O)N4CCC5(CC4)OCCO5)c(C)c32)CC1 ZINC000033048344 557322840 /nfs/dbraw/zinc/32/28/40/557322840.db2.gz JFZFCSLEJRBRDV-UHFFFAOYSA-N 0 1 431.562 2.121 50 0 IEAAMN COc1cn(CC(=O)Nc2ccc3c(c2)OCCO3)c(CN2CCC(C)CC2)cc1=O ZINC000023802423 557375511 /nfs/dbraw/zinc/37/55/11/557375511.db2.gz OPOSUERXXBAZTF-UHFFFAOYSA-N 0 1 427.501 2.499 50 0 IEAAMN COC(=O)C[C@@H](c1cc2cccc3c2n(c1=O)CCC3)c1c(O)nc2ccccn2c1=O ZINC000205950916 557389664 /nfs/dbraw/zinc/38/96/64/557389664.db2.gz MACCSCLLUOOBCK-INIZCTEOSA-N 0 1 431.448 2.356 50 0 IEAAMN CCN1CCN([C@H](c2ccc(OC)c(OC)c2)c2c(O)cc(C)n(CCOC)c2=O)CC1 ZINC000024023014 557391461 /nfs/dbraw/zinc/39/14/61/557391461.db2.gz HZNNTVXHHOZQNB-HSZRJFAPSA-N 0 1 445.560 2.253 50 0 IEAAMN COC(=O)C[C@@H](c1ccc(OCCn2cccn2)cc1)c1c(O)nc2ccccn2c1=O ZINC000205972421 557401557 /nfs/dbraw/zinc/40/15/57/557401557.db2.gz BGOOEMWPHDEDOQ-SFHVURJKSA-N 0 1 434.452 2.371 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2.367 50 0 IEAAMN COC(=O)c1cc(S(=O)(=O)NCC2CCN(Cc3ccccc3F)CC2)c(C)n1C ZINC000064923227 568986234 /nfs/dbraw/zinc/98/62/34/568986234.db2.gz BUSGMBMCPQIUPO-UHFFFAOYSA-N 0 1 437.537 2.450 50 0 IEAAMN O=C(COc1coc(CN2CCC(Cc3ccccc3)CC2)cc1=O)N1CCOCC1 ZINC000036357698 569085091 /nfs/dbraw/zinc/08/50/91/569085091.db2.gz BRRGAXVYNOSRBG-UHFFFAOYSA-N 0 1 426.513 2.332 50 0 IEAAMN CCCNC(=O)c1cc([N-]S(=O)(=O)c2ccc(Cl)cc2)cnc1N1CC[NH2+]CC1 ZINC000065025099 569090433 /nfs/dbraw/zinc/09/04/33/569090433.db2.gz WUHJCAPULZDLSH-UHFFFAOYSA-N 0 1 437.953 2.085 50 0 IEAAMN O=C(c1cn(-c2cc(N3CCSCC3)ncn2)cn1)N1CCN(C2CCCCC2)CC1 ZINC000065240015 569120725 /nfs/dbraw/zinc/12/07/25/569120725.db2.gz XDACGBPDGYSLQJ-UHFFFAOYSA-N 0 1 441.605 2.306 50 0 IEAAMN COC(=O)[C@@H](CCSC)NC(=O)N1CCc2nc[nH]c2[C@@H]1c1cc(OC)ccc1OC ZINC000036589773 569121184 /nfs/dbraw/zinc/12/11/84/569121184.db2.gz YCGASKNDNDLWJH-APWZRJJASA-N 0 1 448.545 2.379 50 0 IEAAMN CCN1CCN(c2cc(C)nc3nc(CN4CCN(c5ccc(F)cc5)CC4)nn32)CC1 ZINC000065311651 569133563 /nfs/dbraw/zinc/13/35/63/569133563.db2.gz KNMZPACTRFIRFQ-UHFFFAOYSA-N 0 1 438.555 2.036 50 0 IEAAMN Cc1cnn(-c2ccc(S(N)(=O)=O)cc2NS(=O)(=O)c2ccc(Cl)cc2)c1 ZINC000089702539 569161715 /nfs/dbraw/zinc/16/17/15/569161715.db2.gz ZUJYUFQPWNHCSE-UHFFFAOYSA-N 0 1 426.907 2.282 50 0 IEAAMN CN1CCN([C@@H](CNS(=O)(=O)c2ccc3c(c2)OCO3)c2ccccc2Cl)CC1 ZINC000019819896 569329893 /nfs/dbraw/zinc/32/98/93/569329893.db2.gz RFWFXSVTVOTNIR-SFHVURJKSA-N 0 1 437.949 2.336 50 0 IEAAMN CN1CCN(Cc2ccc(O)c(NC(=O)CCCNC(=O)NC3CCCCC3)c2)CC1 ZINC000095406681 569364722 /nfs/dbraw/zinc/36/47/22/569364722.db2.gz OQHNKIPQHHIPQR-UHFFFAOYSA-N 0 1 431.581 2.490 50 0 IEAAMN CCOC(=O)c1cnn(-c2ccc(C(=O)NC3(C(=O)OCC)CCN(C)CC3)cc2)c1C ZINC000095446986 569367526 /nfs/dbraw/zinc/36/75/26/569367526.db2.gz MIGJLPSKHYHVIA-UHFFFAOYSA-N 0 1 442.516 2.115 50 0 IEAAMN O=c1c2ccccc2c(CNS(=O)(=O)Cc2ccc(F)cc2)nn1CCN1CCCC1 ZINC000096024238 569380566 /nfs/dbraw/zinc/38/05/66/569380566.db2.gz NFTOFYYOYZZYEW-UHFFFAOYSA-N 0 1 444.532 2.251 50 0 IEAAMN COC(=O)C[C@H](c1cc2cc(OC)ccc2[nH]c1=O)c1c(O)nc2cc(C)ccn2c1=O ZINC000096113831 569382712 /nfs/dbraw/zinc/38/27/12/569382712.db2.gz QMHQULYFJLYBCO-OAHLLOKOSA-N 0 1 435.436 2.254 50 0 biogenic IEAAMN CC[C@@H]1N[C@@]2(c3ccccc3N(C)C2=O)[C@@H]2C(=O)N(c3ccc(NC(C)=O)cc3)C(=O)[C@@H]21 ZINC000096287314 569390362 /nfs/dbraw/zinc/39/03/62/569390362.db2.gz VHFZKDXVPXFEJP-GHCZAOPSSA-N 0 1 432.480 2.004 50 0 IEAAMN COc1ccc(CC(=O)N2CCN(C(=O)c3cc(-c4cccnc4)[nH]n3)CC2)cc1OC ZINC000096324912 569396067 /nfs/dbraw/zinc/39/60/67/569396067.db2.gz JVFRISANCWXQLX-UHFFFAOYSA-N 0 1 435.484 2.016 50 0 IEAAMN O=C(c1cc(-c2cccnc2)[nH]n1)N1CCN(C(=O)c2ccc(Br)o2)CC1 ZINC000096324906 569396174 /nfs/dbraw/zinc/39/61/74/569396174.db2.gz IKSDIUPSUZWTAN-UHFFFAOYSA-N 0 1 430.262 2.425 50 0 IEAAMN COc1ccc(CC(=O)N2CCN(C(=O)c3cc(-c4ccncc4)[nH]n3)CC2)cc1OC ZINC000096324837 569396202 /nfs/dbraw/zinc/39/62/02/569396202.db2.gz RSBNPDHLBOTQSZ-UHFFFAOYSA-N 0 1 435.484 2.016 50 0 IEAAMN COC(=O)C1=C(CN2CCN(C(=O)OC(C)(C)C)CC2)NC(=O)N[C@@H]1c1ccccc1 ZINC000057414321 569433907 /nfs/dbraw/zinc/43/39/07/569433907.db2.gz FTWCVNSDTSSARX-GOSISDBHSA-N 0 1 430.505 2.020 50 0 IEAAMN CCc1ccc([C@@H]2NC(=O)NC(CN3CCN(c4ccccn4)CC3)=C2C(=O)OC)cc1 ZINC000057415291 569434072 /nfs/dbraw/zinc/43/40/72/569434072.db2.gz IGSCYXUOAFKMJF-QFIPXVFZSA-N 0 1 435.528 2.247 50 0 IEAAMN CCOC(=O)N1CCN(C(=O)CN2CCC[C@@H](c3nc(-c4cccc(F)c4)no3)C2)CC1 ZINC000058158520 569449074 /nfs/dbraw/zinc/44/90/74/569449074.db2.gz BWWPMFNASTZMDB-QGZVFWFLSA-N 0 1 445.495 2.356 50 0 IEAAMN CC(C)NC(=O)CN1CCN(C(=O)c2cc(-c3ccc(Br)cc3)[nH]n2)CC1 ZINC000032233561 569460897 /nfs/dbraw/zinc/46/08/97/569460897.db2.gz YBRZFZPVIFTPPZ-UHFFFAOYSA-N 0 1 434.338 2.122 50 0 IEAAMN CC(=O)Oc1ccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@@H]2CCCN2[C@]32c3cc(C)ccc3NC2=O)cc1 ZINC000059415194 569461269 /nfs/dbraw/zinc/46/12/69/569461269.db2.gz QIFJRSYJVPXERO-UGCAPWQASA-N 0 1 445.475 2.352 50 0 biogenic IEAAMN COc1ccc([C@H](CNC(=O)CN2C(=O)NC3(CCCC3)C2=O)N2CCCCC2)cc1 ZINC000008392007 569463175 /nfs/dbraw/zinc/46/31/75/569463175.db2.gz JXFOXHVOVTVHMY-IBGZPJMESA-N 0 1 428.533 2.203 50 0 IEAAMN CCOC(=O)C1CCN(CC2=NC(=O)N[C@@H](c3cccc(OC)c3)C2C(=O)OCC)CC1 ZINC000067287095 569467040 /nfs/dbraw/zinc/46/70/40/569467040.db2.gz ZUAYBTHDGJZBRL-FQEVSTJZSA-N 0 1 445.516 2.141 50 0 IEAAMN CCOC(=O)C1C(CN2CCC3(CC2)OCCO3)=NC(=O)N[C@@H]1c1ccc(SC)cc1 ZINC000067286908 569467050 /nfs/dbraw/zinc/46/70/50/569467050.db2.gz ZIXRQNXYQKIFKX-LJQANCHMSA-N 0 1 447.557 2.419 50 0 IEAAMN CCOC(=O)C1C(CN2CCSCC2)=NC(=O)N[C@@H]1c1ccc(OCC)c(OC)c1 ZINC000067286738 569467126 /nfs/dbraw/zinc/46/71/26/569467126.db2.gz RMQVNWMKCKCPLW-LJQANCHMSA-N 0 1 435.546 2.314 50 0 IEAAMN NC(=O)COc1ccc(S(=O)(=O)NC[C@@H](c2ccccc2)N2CCCCCC2)cc1 ZINC000670474346 569473405 /nfs/dbraw/zinc/47/34/05/569473405.db2.gz MEGIWZHMPMWGGK-NRFANRHFSA-N 0 1 431.558 2.446 50 0 IEAAMN COc1cc2c(cc1OC)[C@@H](c1ccccc1)N(C(=O)CN1CCC[C@H](C(N)=O)C1)CC2 ZINC000040012040 569482507 /nfs/dbraw/zinc/48/25/07/569482507.db2.gz GTITWPWGRJSADP-YADARESESA-N 0 1 437.540 2.375 50 0 IEAAMN Cc1nn(-c2ccccc2)c(C)c1CNC(=O)CNC(=O)c1c[nH]c2ccccc2c1=O ZINC000040144197 569492002 /nfs/dbraw/zinc/49/20/02/569492002.db2.gz XUEHQBWXGWHEPV-UHFFFAOYSA-N 0 1 429.480 2.377 50 0 IEAAMN COc1ccccc1[C@@H](CNC(=O)CNC(=O)c1ccc2c(c1)OCO2)N1CCCCC1 ZINC000040157492 569494295 /nfs/dbraw/zinc/49/42/95/569494295.db2.gz MCUZZTUGGATCJZ-LJQANCHMSA-N 0 1 439.512 2.497 50 0 IEAAMN COc1cc2c(cc1OC)[C@@H](c1c([O-])[nH]c(=O)n(-c3cccc(Cl)c3)c1=O)[NH2+]CC2 ZINC000009172633 569509563 /nfs/dbraw/zinc/50/95/63/569509563.db2.gz HVNWKOJCMPRHMS-SFHVURJKSA-N 0 1 429.860 2.137 50 0 biogenic IEAAMN O=C(NCCC[NH+]1CCCC1)c1ccc([N-]S(=O)(=O)c2ccc3c(c2)OCCO3)cc1 ZINC000009378640 569527614 /nfs/dbraw/zinc/52/76/14/569527614.db2.gz DABRVNDGHOGKHK-UHFFFAOYSA-N 0 1 445.541 2.474 50 0 IEAAMN CN(C(=O)COc1cc(O)c2c(=O)cc(-c3ccccc3)oc2c1)[C@@H]1CCS(=O)(=O)C1 ZINC000009435363 569534823 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COc1ccc(C(=O)NC[C@H](c2ccco2)N2CCCC2)cc1S(=O)(=O)NC1CC1 ZINC000012567191 523708118 /nfs/dbraw/zinc/70/81/18/523708118.db2.gz WYNNASWIQVRERM-QGZVFWFLSA-N 0 1 433.530 2.296 50 0 IEAAMN CN1CCN([C@@H](CNS(=O)(=O)c2ccc(Cl)cc2)c2ccc3c(c2)OCO3)CC1 ZINC000022798263 523917625 /nfs/dbraw/zinc/91/76/25/523917625.db2.gz PYCVMAXXJHSNNO-SFHVURJKSA-N 0 1 437.949 2.336 50 0 IEAAMN COc1ccc(CN2CCc3nnc(CCNC(=O)Cc4ccc(F)cc4)n3CC2)cc1 ZINC000020919238 524039657 /nfs/dbraw/zinc/03/96/57/524039657.db2.gz SFJRARFKNIZYAQ-UHFFFAOYSA-N 0 1 437.519 2.386 50 0 IEAAMN Cc1ccc(CN2CCNC(=O)[C@@H]2CC(=O)N2CCCN(Cc3cccs3)CC2)cc1 ZINC000012710797 524460435 /nfs/dbraw/zinc/46/04/35/524460435.db2.gz HPWNJXBJWSLVBT-QFIPXVFZSA-N 0 1 440.613 2.482 50 0 IEAAMN COc1ccc(NS(=O)(=O)c2cc(NC(=O)c3ccc[nH]c3=O)ccc2OC)cc1 ZINC000021870476 524688391 /nfs/dbraw/zinc/68/83/91/524688391.db2.gz IVIOWCVEQOYLOT-UHFFFAOYSA-N 0 1 429.454 2.445 50 0 IEAAMN COc1ccc(OC)c(S(=O)(=O)NC[C@@H](c2ccc(F)cc2)N2CCN(C)CC2)c1 ZINC000022579320 524877584 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O=C(CCN1CCN(Cc2cc(=O)n3ccccc3n2)CC1)Nc1ccccc1Cl ZINC000025942329 557230693 /nfs/dbraw/zinc/23/06/93/557230693.db2.gz QFHZEAJENBPWDJ-UHFFFAOYSA-N 0 1 425.920 2.494 50 0 IEAAMN CN(C)[C@H](CNC(=O)N1CCN(S(=O)(=O)c2ccccc2F)CC1)c1ccsc1 ZINC000026392751 557240464 /nfs/dbraw/zinc/24/04/64/557240464.db2.gz GVCGVSWASGQGCR-QGZVFWFLSA-N 0 1 440.566 2.206 50 0 IEAAMN COC(=O)c1cc(S(=O)(=O)N2CCC(N3CC=CC3)CC2)ccc1Br ZINC000101416574 557284666 /nfs/dbraw/zinc/28/46/66/557284666.db2.gz QPHJTVGUHVDCFI-UHFFFAOYSA-N 0 1 429.336 2.261 50 0 IEAAMN COc1ccccc1-n1c(=O)[nH]c(=O)c(C2=NN(C(C)=O)[C@H](c3sccc3C)C2)c1O ZINC000101455604 557286004 /nfs/dbraw/zinc/28/60/04/557286004.db2.gz MHJXHPKHIPJQRM-HNNXBMFYSA-N 0 1 440.481 2.308 50 0 IEAAMN COc1ccc([C@H]2CC(c3c(=O)[nH]c(=O)n(-c4ccccc4C)c3O)=NN2C(C)=O)cc1 ZINC000101456261 557286712 /nfs/dbraw/zinc/28/67/12/557286712.db2.gz FSCSFOJQCNXKRQ-LJQANCHMSA-N 0 1 434.452 2.246 50 0 IEAAMN CC(=O)N1N=C(c2c(=O)[nH]c(=O)n(-c3cccc(Cl)c3)c2O)C[C@@H]1c1ccc(O)cc1 ZINC000101456127 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Cc1nc(N2CCC(NC(=O)C(C)C)CC2)cc(N2CCC(NC(=O)C(C)C)CC2)n1 ZINC000084271847 568796763 /nfs/dbraw/zinc/79/67/63/568796763.db2.gz KNDXKSXLWZZOMW-UHFFFAOYSA-N 0 1 430.597 2.267 50 0 IEAAMN CC(C)(CNC(=O)CCCNC(=O)c1ccc2[nH]nnc2c1)c1ccc2c(c1)OCCO2 ZINC000084326030 568796946 /nfs/dbraw/zinc/79/69/46/568796946.db2.gz NZACHHXALBBYGV-UHFFFAOYSA-N 0 1 437.500 2.333 50 0 IEAAMN O=C(c1cc(C2CC2)[nH]n1)N1CCN(S(=O)(=O)c2ccc(Br)cc2)CC1 ZINC000015680616 568806267 /nfs/dbraw/zinc/80/62/67/568806267.db2.gz JHUPARFESJHUBW-UHFFFAOYSA-N 0 1 439.335 2.196 50 0 IEAAMN Cc1oc2ncnc(N3CCOCC3)c2c1C(=O)Nc1ccccc1N1CCN(C)CC1 ZINC000015727737 568812606 /nfs/dbraw/zinc/81/26/06/568812606.db2.gz KBEFKCQUEZBJSP-UHFFFAOYSA-N 0 1 436.516 2.372 50 0 IEAAMN COc1ccccc1CN(CC(=O)N1CCNCC1)S(=O)(=O)c1ccc(C(C)C)cc1 ZINC000015864171 568849558 /nfs/dbraw/zinc/84/95/58/568849558.db2.gz SEEWQWDSJJICCQ-UHFFFAOYSA-N 0 1 445.585 2.441 50 0 IEAAMN COc1cccc(CN(CC(=O)N2CCNCC2)S(=O)(=O)c2c(C)cc(C)cc2C)c1 ZINC000015864234 568849776 /nfs/dbraw/zinc/84/97/76/568849776.db2.gz KGEUTVJWWQLJNN-UHFFFAOYSA-N 0 1 445.585 2.243 50 0 IEAAMN Cc1ccc(Nc2nc(N)nc(COC(=O)c3ccccc3NS(C)(=O)=O)n2)cc1 ZINC000016046910 568868782 /nfs/dbraw/zinc/86/87/82/568868782.db2.gz FWIBDWFYWJIFLZ-UHFFFAOYSA-N 0 1 428.474 2.234 50 0 IEAAMN O=C(NCc1nn(CCN2CCCC2)c(=O)c2ccccc12)c1ccc2nsnc2c1 ZINC000090504345 568886450 /nfs/dbraw/zinc/88/64/50/568886450.db2.gz OOACRWNFHABIFJ-UHFFFAOYSA-N 0 1 434.525 2.427 50 0 IEAAMN C[C@@H](C(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1)N1CCC[C@H]1c1cccn1C ZINC000239274930 568910970 /nfs/dbraw/zinc/91/09/70/568910970.db2.gz AYOFLHWGSDULHY-RXVVDRJESA-N 0 1 430.574 2.084 50 0 IEAAMN O=C(c1ccc2[nH]nnc2c1)N1CCN(S(=O)(=O)c2cccc(Cl)c2Cl)CC1 ZINC000016496034 568919330 /nfs/dbraw/zinc/91/93/30/568919330.db2.gz SOINFSNVNWCCNF-UHFFFAOYSA-N 0 1 440.312 2.411 50 0 IEAAMN CC1CCN(c2ccc(-c3noc(C(=O)NCCCN4CCN(C)CC4)n3)cc2)CC1 ZINC000064746425 568949643 /nfs/dbraw/zinc/94/96/43/568949643.db2.gz JPWCOYCICQUMSX-UHFFFAOYSA-N 0 1 426.565 2.340 50 0 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COC(=O)C[C@H](c1ccc(OCCn2cccn2)cc1)c1c(O)nc2ccccn2c1=O ZINC000096117793 569384219 /nfs/dbraw/zinc/38/42/19/569384219.db2.gz WWTKTRZVAJIHCU-GOSISDBHSA-N 0 1 434.452 2.371 50 0 IEAAMN COc1cn(CC(=O)N2CCO[C@H](c3ccccc3)C2)c(CN2CCCCC2)cc1=O ZINC000096118301 569384455 /nfs/dbraw/zinc/38/44/55/569384455.db2.gz HLTJJIRGXAMHMN-QFIPXVFZSA-N 0 1 425.529 2.443 50 0 IEAAMN O=C(NCc1ccc2c(c1)OCO2)C1CCN(C(=O)c2cc(-c3cccnc3)[nH]n2)CC1 ZINC000096324671 569396009 /nfs/dbraw/zinc/39/60/09/569396009.db2.gz YOHLNQWZPSLHTO-UHFFFAOYSA-N 0 1 433.468 2.369 50 0 IEAAMN COc1ccc(OC)c(-c2cc(C(=O)N3CCc4nc5ccc(F)cn5c(=O)c4C3)n[nH]2)c1 ZINC000225782107 569408591 /nfs/dbraw/zinc/40/85/91/569408591.db2.gz GBKWWFJXTIQIIE-UHFFFAOYSA-N 0 1 449.442 2.439 50 0 IEAAMN COC(=O)C1C(CN2CCN(c3cccc(OC)c3)CC2)=NC(=O)N[C@@H]1c1cccs1 ZINC000057415960 569434182 /nfs/dbraw/zinc/43/41/82/569434182.db2.gz SJEUHJJQNNDBQY-HXUWFJFHSA-N 0 1 442.541 2.360 50 0 IEAAMN CCOC(=O)C1C(CN2CCC[C@@H](C(=O)OCC)C2)=NC(=O)N[C@H]1c1cccc(OC)c1 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COC(=O)c1ccc(CN2CCc3nnc(CNC(=O)c4cccc(F)c4)n3CC2)cc1 ZINC000020600798 522017133 /nfs/dbraw/zinc/01/71/33/522017133.db2.gz KWOGATRQHBJFIA-UHFFFAOYSA-N 0 1 437.475 2.192 50 0 IEAAMN COC(=O)CC[C@H](NC(=O)N1CCc2nc[nH]c2[C@@H]1c1ccc(Cl)cc1)C(=O)OC ZINC000020726591 523118832 /nfs/dbraw/zinc/11/88/32/523118832.db2.gz GQOZIEFEUMVZSM-YJBOKZPZSA-N 0 1 434.880 2.215 50 0 IEAAMN COc1ccc(-n2c(O)c([C@H]3c4[nH]c5ccccc5c4CCN3C)c(=O)n(C)c2=O)cc1 ZINC000020757257 523318795 /nfs/dbraw/zinc/31/87/95/523318795.db2.gz RPKDXDNXMALHIN-NRFANRHFSA-N 0 1 432.480 2.309 50 0 biogenic IEAAMN CN1CCN([C@@H](CNC(=O)C(=O)Nc2ccccc2Cl)c2ccc3c(c2)OCO3)CC1 ZINC000022851275 523917577 /nfs/dbraw/zinc/91/75/77/523917577.db2.gz HWNBOGSZVCMWPZ-SFHVURJKSA-N 0 1 444.919 2.112 50 0 IEAAMN CN1CCN([C@H](CNS(=O)(=O)c2ccc(Cl)cc2)c2ccc3c(c2)OCO3)CC1 ZINC000022798271 523921302 /nfs/dbraw/zinc/92/13/02/523921302.db2.gz PYCVMAXXJHSNNO-GOSISDBHSA-N 0 1 437.949 2.336 50 0 IEAAMN CCc1ccc(NC(=O)C(=O)NC[C@@H](c2ccc3c(c2)OCO3)N2CCN(C)CC2)cc1 ZINC000020614320 523967095 /nfs/dbraw/zinc/96/70/95/523967095.db2.gz DGDOPJPVICAXSV-FQEVSTJZSA-N 0 1 438.528 2.021 50 0 IEAAMN COc1ccc(CN2CCNC(=O)[C@H]2CC(=O)NCc2n[nH]c3c2CCCCC3)cc1C ZINC000012439696 524034769 /nfs/dbraw/zinc/03/47/69/524034769.db2.gz DKZDLUXLBQFUCS-OAQYLSRUSA-N 0 1 439.560 2.003 50 0 IEAAMN COc1ccc(COC[C@@H](O)CN2CCN(Cc3ccc4c(c3)OCO4)CC2)cc1OC ZINC000022094910 524117394 /nfs/dbraw/zinc/11/73/94/524117394.db2.gz XSTZOZQZBFLHJD-FQEVSTJZSA-N 0 1 444.528 2.128 50 0 IEAAMN COc1ccc(N2CCCCS2(=O)=O)cc1S(=O)(=O)Nc1ccc(N(C)C)cc1 ZINC000012210557 524402673 /nfs/dbraw/zinc/40/26/73/524402673.db2.gz NZUWGYOOVDSZGU-UHFFFAOYSA-N 0 1 439.559 2.492 50 0 IEAAMN Cc1cc(C)n(-c2nc3sc4c(c3c(N3CCN(CCO)CC3)n2)CC(C)(C)OC4)n1 ZINC000020502936 524499206 /nfs/dbraw/zinc/49/92/06/524499206.db2.gz CKKZYHYIMKUUSU-UHFFFAOYSA-N 0 1 442.589 2.459 50 0 IEAAMN COc1ccc(NC(=O)c2cc(-c3ccc(OC)c(S(N)(=O)=O)c3)n[nH]2)cc1OC ZINC000021806177 524625209 /nfs/dbraw/zinc/62/52/09/524625209.db2.gz OLIHPLDBIDCUKT-UHFFFAOYSA-N 0 1 432.458 2.002 50 0 IEAAMN COc1ccc(OC)c(COC[C@H](O)CN2CCN(Cc3ccc4c(c3)OCO4)CC2)c1 ZINC000022918079 524839529 /nfs/dbraw/zinc/83/95/29/524839529.db2.gz OPXDRRRHPRGCFU-HXUWFJFHSA-N 0 1 444.528 2.128 50 0 IEAAMN COc1ccc(OC)c(NC(=O)[C@H]2C[C@H]([C@H](C)O)N[C@]23C(=O)Nc2c3cc(C)cc2C)c1 ZINC000012891245 524864064 /nfs/dbraw/zinc/86/40/64/524864064.db2.gz CIEIKHHDHGIWSP-MMXXCSMYSA-N 0 1 439.512 2.466 50 0 biogenic IEAAMN COc1ccc(OC)c(NC(=O)[C@H]2C[C@H]([C@@H](C)O)N[C@]23C(=O)Nc2c3cccc2C)c1 ZINC000012890062 524865032 /nfs/dbraw/zinc/86/50/32/524865032.db2.gz NRVIXZWDGPUGHO-BYPWWNMNSA-N 0 1 425.485 2.157 50 0 biogenic IEAAMN COc1ccc(S(=O)(=O)NC[C@H](c2ccc(F)cc2)N2CCN(C)CC2)cc1OC ZINC000022795089 525064659 /nfs/dbraw/zinc/06/46/59/525064659.db2.gz AISCWSGGZCGLQV-LJQANCHMSA-N 0 1 437.537 2.110 50 0 IEAAMN COc1ccc([C@H](CNS(=O)(=O)c2cc(F)ccc2F)N2CCN(C)CC2)cc1 ZINC000022794976 525361038 /nfs/dbraw/zinc/36/10/38/525361038.db2.gz JFWUIQVIDWIRRL-IBGZPJMESA-N 0 1 425.501 2.240 50 0 IEAAMN COc1cccc(CO[C@@H]2CN(C(=O)c3cc(C)[nH]n3)CC(=O)N(Cc3ccccn3)C2)c1 ZINC000014536245 526056757 /nfs/dbraw/zinc/05/67/57/526056757.db2.gz LAPLETUTEFWUOP-NRFANRHFSA-N 0 1 449.511 2.192 50 0 IEAAMN O=C([C@@H]1CCC(=O)N1)N1CCOc2ccc(CN3CCN(c4ccccc4)CC3)cc2C1 ZINC000012160559 526463928 /nfs/dbraw/zinc/46/39/28/526463928.db2.gz MXBLUWIAVFGOIY-QFIPXVFZSA-N 0 1 434.540 2.008 50 0 IEAAMN O=C(c1cc(-c2ccncc2)[nH]n1)N1CCC[C@@H](C(=O)N2CCN(c3ccccn3)CC2)C1 ZINC000035508035 526597228 /nfs/dbraw/zinc/59/72/28/526597228.db2.gz WUIMGSZABYNKIX-LJQANCHMSA-N 0 1 445.527 2.068 50 0 IEAAMN O=C1COc2cc(S(=O)(=O)NCCCN3CCc4ccccc4C3)c(Cl)cc2N1 ZINC000021108622 527013802 /nfs/dbraw/zinc/01/38/02/527013802.db2.gz BFDPQSUSLCSMPD-UHFFFAOYSA-N 0 1 435.933 2.398 50 0 IEAAMN COc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)CSc1nc(-c2ccccc2)n[nH]1 ZINC000009120447 555509312 /nfs/dbraw/zinc/50/93/12/555509312.db2.gz CZVUOBJDRHEHBY-UHFFFAOYSA-N 0 1 447.542 2.461 50 0 IEAAMN Cc1cc(C)nc(SCC(=O)Nc2ccc(S(=O)(=O)Nc3ncccn3)cc2)n1 ZINC000002840469 555835042 /nfs/dbraw/zinc/83/50/42/555835042.db2.gz NMLYZNAPKLLSGR-UHFFFAOYSA-N 0 1 430.515 2.415 50 0 IEAAMN COc1ccc2nc(SCC(=O)N3CCN(S(=O)(=O)c4ccc(C)cc4)C3)[nH]c2c1 ZINC000006150622 556078219 /nfs/dbraw/zinc/07/82/19/556078219.db2.gz DHPRCWNOVMLXQY-UHFFFAOYSA-N 0 1 446.554 2.463 50 0 IEAAMN CSCC[C@@H](NC(=O)c1ccccc1Br)C(=O)N1CCCN(C)CC1 ZINC000097617208 556282107 /nfs/dbraw/zinc/28/21/07/556282107.db2.gz IJGKRDMGYRHZRT-MRXNPFEDSA-N 0 1 428.396 2.465 50 0 IEAAMN CCCCN1C[C@H](C(=O)Nc2ccc(S(=O)(=O)Nc3nccc(C)n3)cc2)CC1=O ZINC000009355829 556284647 /nfs/dbraw/zinc/28/46/47/556284647.db2.gz IUVOWWVBDPSASL-OAHLLOKOSA-N 0 1 431.518 2.173 50 0 IEAAMN CCCc1cc(CN(C)C(=O)C[C@]2(c3ccccc3)CC(=O)N(CCCOC)C2=O)n[nH]1 ZINC000011880886 556372942 /nfs/dbraw/zinc/37/29/42/556372942.db2.gz WPCBYRUWEKKTRM-XMMPIXPASA-N 0 1 440.544 2.444 50 0 IEAAMN COCCCn1c(CN(C)Cc2nc3ccc(Cl)cc3[nH]2)cnc1S(C)(=O)=O ZINC000011936284 556378817 /nfs/dbraw/zinc/37/88/17/556378817.db2.gz ORKLHFABTVJAGO-UHFFFAOYSA-N 0 1 425.942 2.485 50 0 IEAAMN COc1cc(CN2CCc3nnc([C@H](C)NC(=O)c4ccco4)n3CC2)cc(OC)c1 ZINC000012038206 556390492 /nfs/dbraw/zinc/39/04/92/556390492.db2.gz IJIGMNGSPVAIGN-HNNXBMFYSA-N 0 1 425.489 2.438 50 0 IEAAMN COc1ccc2ccccc2c1CN1CCc2nnc(CCNC(=O)[C@@H]3CCCO3)n2CC1 ZINC000014882427 556454209 /nfs/dbraw/zinc/45/42/09/556454209.db2.gz VPUHAZZCWPXZIO-QFIPXVFZSA-N 0 1 449.555 2.336 50 0 IEAAMN CN1CCN(CCN(Cc2ccc(Br)cc2F)C(=O)[C@H]2CCOC2)CC1 ZINC000072280901 556462316 /nfs/dbraw/zinc/46/23/16/556462316.db2.gz IIJIIXRFBVVLPY-INIZCTEOSA-N 0 1 428.346 2.201 50 0 IEAAMN COC(=O)c1cn([C@H]2C[C@@H](C(=O)NCCc3cccc(Cl)c3)N(CC(C)C)C2)nn1 ZINC000014963557 556464850 /nfs/dbraw/zinc/46/48/50/556464850.db2.gz VFJJGCGHQHAYRR-HKUYNNGSSA-N 0 1 433.940 2.348 50 0 IEAAMN O=C(CC[C@H]1CCCN(C(=O)CN2CCCCC2)C1)N1CCN(c2ccccn2)CC1 ZINC000014967084 556465799 /nfs/dbraw/zinc/46/57/99/556465799.db2.gz WBVMCHXBTSPAPM-OAQYLSRUSA-N 0 1 427.593 2.235 50 0 IEAAMN CC(C)Oc1ccc(CN2CCc3nnc([C@@H](NS(C)(=O)=O)C(C)C)n3CC2)cc1 ZINC000014968727 556466390 /nfs/dbraw/zinc/46/63/90/556466390.db2.gz WQKYULYYJVIJMX-FQEVSTJZSA-N 0 1 435.594 2.370 50 0 IEAAMN CCOc1cc(CN2CCc3nnc(CCNC(=O)c4ccoc4)n3CC2)ccc1O ZINC000014989642 556474416 /nfs/dbraw/zinc/47/44/16/556474416.db2.gz MELOUKMIKCHDIS-UHFFFAOYSA-N 0 1 425.489 2.006 50 0 IEAAMN O[C@@H]1CN(Cc2cc3c(cc2Cl)OCO3)CC[C@H]1N1CCN(c2ccccn2)CC1 ZINC000015065090 556492348 /nfs/dbraw/zinc/49/23/48/556492348.db2.gz CAYXPOSLCYBVRU-RTBURBONSA-N 0 1 430.936 2.221 50 0 IEAAMN CC(=O)NCCC(=O)N1CCC[C@H](N2CCN(c3cccc(C(F)(F)F)c3)CC2)C1 ZINC000015068450 556494076 /nfs/dbraw/zinc/49/40/76/556494076.db2.gz FJWHWNAMHVJWFP-IBGZPJMESA-N 0 1 426.483 2.345 50 0 IEAAMN Cc1cccc2c1NC(=O)[C@@]21N[C@H](Cc2ccc(O)cc2)[C@H]2C(=O)N(C(C)(C)C)C(=O)[C@H]21 ZINC000016022007 556575341 /nfs/dbraw/zinc/57/53/41/556575341.db2.gz NLLXPTRRSFTVMA-UHYQSWOWSA-N 0 1 433.508 2.462 50 0 IEAAMN Cc1cccc2c1NC(=O)[C@]21N[C@H](Cc2ccc(O)cc2)[C@H]2C(=O)N(C(C)(C)C)C(=O)[C@H]21 ZINC000016022008 556575432 /nfs/dbraw/zinc/57/54/32/556575432.db2.gz NLLXPTRRSFTVMA-FRBSRZPYSA-N 0 1 433.508 2.462 50 0 IEAAMN CSCC[C@@H]1N[C@@]2(c3ccccc3N(C)C2=O)[C@@H]2C(=O)N(Cc3ccccc3)C(=O)[C@@H]21 ZINC000016286124 556597455 /nfs/dbraw/zinc/59/74/55/556597455.db2.gz YJXFAZYYAQMNGC-GHCZAOPSSA-N 0 1 435.549 2.385 50 0 IEAAMN COc1cc2c(cc1OC)[C@@H](c1c([O-])[nH]c(=O)n(-c3ccc(Cl)cc3)c1=O)[NH2+]CC2 ZINC000016996420 556652338 /nfs/dbraw/zinc/65/23/38/556652338.db2.gz BKXXKCNWHLPJKW-SFHVURJKSA-N 0 1 429.860 2.137 50 0 biogenic IEAAMN COc1ccc(N2C(=O)CCS2(=O)=O)cc1S(=O)(=O)Nc1cccc(Cl)c1 ZINC000011978257 556678019 /nfs/dbraw/zinc/67/80/19/556678019.db2.gz UCWWEYUQUYVMPV-UHFFFAOYSA-N 0 1 430.891 2.216 50 0 IEAAMN CCNC(=O)c1ccc(N2CC[NH2+]CC2)c([N-]S(=O)(=O)c2ccc(OCC)cc2)c1 ZINC000033034164 556715529 /nfs/dbraw/zinc/71/55/29/556715529.db2.gz DPMHQUUHSVQPPO-UHFFFAOYSA-N 0 1 432.546 2.045 50 0 IEAAMN CCNC(=O)c1ccc(N2CC[NH2+]CC2)c([N-]S(=O)(=O)c2ccc(F)c(Cl)c2)c1 ZINC000033034175 556715629 /nfs/dbraw/zinc/71/56/29/556715629.db2.gz JAQKBSXFIAVITC-UHFFFAOYSA-N 0 1 440.928 2.439 50 0 IEAAMN CCCNC(=O)c1ccc(N2CC[NH2+]CC2)c([N-]S(=O)(=O)c2cccc(OC)c2)c1 ZINC000033034227 556716352 /nfs/dbraw/zinc/71/63/52/556716352.db2.gz PDNORKHXXPXZQE-UHFFFAOYSA-N 0 1 432.546 2.045 50 0 IEAAMN O=C(C1=NNC(=O)CC1)N1CCC[C@H](N2CCN(c3cccc(C(F)(F)F)c3)CC2)C1 ZINC000055060879 556733466 /nfs/dbraw/zinc/73/34/66/556733466.db2.gz ZSRFTOJKCRGNHB-KRWDZBQOSA-N 0 1 437.466 2.084 50 0 IEAAMN CCOC(=O)C1C(COC(=O)c2ccc(-n3cnnc3)cc2)=NC(=O)N[C@H]1c1ccccc1 ZINC000058194712 556770504 /nfs/dbraw/zinc/77/05/04/556770504.db2.gz BUHFZXNVSSHCDI-FQEVSTJZSA-N 0 1 447.451 2.295 50 0 IEAAMN CCN1CCN(c2ccc(F)cc2[C@@H](C)NC(=O)c2ccc(OCC(N)=O)cc2)CC1 ZINC000058439604 556788667 /nfs/dbraw/zinc/78/86/67/556788667.db2.gz BJQUVUDEOXOJBF-MRXNPFEDSA-N 0 1 428.508 2.323 50 0 IEAAMN COC(=O)c1cc(S(=O)(=O)Nc2ccccc2-n2cnnn2)ccc1Br ZINC000059851461 556805226 /nfs/dbraw/zinc/80/52/26/556805226.db2.gz METFXHQHWCEVEH-UHFFFAOYSA-N 0 1 438.263 2.012 50 0 IEAAMN Cc1oc(-c2n[nH]cc2C(=O)N2CCOCC2)cc1S(=O)(=O)Nc1ccc(F)cc1 ZINC000097940917 556810596 /nfs/dbraw/zinc/81/05/96/556810596.db2.gz BPEVPKAPTTWTDN-UHFFFAOYSA-N 0 1 434.449 2.390 50 0 IEAAMN COc1ccc(Cl)cc1C(=O)N1CCN(c2cc(C)nc(N3CCOCC3)n2)CC1 ZINC000064799902 556827186 /nfs/dbraw/zinc/82/71/86/556827186.db2.gz WFFZILLFNFIXDH-UHFFFAOYSA-N 0 1 431.924 2.246 50 0 IEAAMN Cc1c2c(cc(=O)n1CCC[NH+]1CCOCC1)[n-]n(-c1nc3ccccc3s1)c2=O ZINC000019645913 556840259 /nfs/dbraw/zinc/84/02/59/556840259.db2.gz QMJQNCDSPCPHQO-UHFFFAOYSA-N 0 1 425.514 2.121 50 0 IEAAMN C[C@@H](C(=O)Nc1ccc(N2CCN(C)CC2)cc1)N(c1cccc(F)c1)S(C)(=O)=O ZINC000067613914 556844392 /nfs/dbraw/zinc/84/43/92/556844392.db2.gz QJFRXDBHWKGOQS-INIZCTEOSA-N 0 1 434.537 2.371 50 0 IEAAMN CNC(=O)c1cc(S(=O)(=O)N(C)[C@@H]2CCCN(C3Cc4ccccc4C3)C2)cs1 ZINC000072166439 556899800 /nfs/dbraw/zinc/89/98/00/556899800.db2.gz OWECQKILHJCNMJ-QGZVFWFLSA-N 0 1 433.599 2.360 50 0 IEAAMN CCN1CCN(C[C@@H](O)COc2ccc(CN(C)Cc3csc(C)n3)cc2OC)CC1 ZINC000019794826 556915982 /nfs/dbraw/zinc/91/59/82/556915982.db2.gz YUVBSICHQKJESN-OAQYLSRUSA-N 0 1 448.633 2.469 50 0 IEAAMN C[C@H](CC(=O)N1CCOCC1)N1CCN(Cc2nc(-c3ccc(Cl)cc3)no2)CC1 ZINC000097102069 556988328 /nfs/dbraw/zinc/98/83/28/556988328.db2.gz UKKQWMGTMZPXAD-MRXNPFEDSA-N 0 1 433.940 2.145 50 0 IEAAMN COc1ccc(CN(C)Cc2csc(C)n2)cc1OC[C@H](O)CN1CCN(C)CC1 ZINC000020256445 557003629 /nfs/dbraw/zinc/00/36/29/557003629.db2.gz TUHZZFCCZMTMCR-HXUWFJFHSA-N 0 1 434.606 2.079 50 0 IEAAMN O[C@H](COCCOc1ccccc1Br)CN1CCN(c2ccccn2)CC1 ZINC000023109588 557004214 /nfs/dbraw/zinc/00/42/14/557004214.db2.gz OAHSZTWEMLTVNJ-KRWDZBQOSA-N 0 1 436.350 2.423 50 0 IEAAMN O=c1c(Cl)c(Cl)cnn1-c1ccc(S(=O)(=O)NC2CCN(C3CC3)CC2)cc1 ZINC000048374507 557075526 /nfs/dbraw/zinc/07/55/26/557075526.db2.gz MHAUXZRXFGLDRR-UHFFFAOYSA-N 0 1 443.356 2.444 50 0 IEAAMN COC(=O)C1=C(CSc2nc(N)cc(N)n2)N(C2CC2)C(=O)N[C@H]1c1ccccc1 ZINC000025043848 557190264 /nfs/dbraw/zinc/19/02/64/557190264.db2.gz NJODRXVTWOFLJS-KRWDZBQOSA-N 0 1 426.502 2.089 50 0 IEAAMN O=C(c1[nH]nc2ccccc21)N1CCN(S(=O)(=O)c2ccccc2Br)CC1 ZINC000025106917 557195558 /nfs/dbraw/zinc/19/55/58/557195558.db2.gz WFWROOOMOLBIFZ-UHFFFAOYSA-N 0 1 449.330 2.472 50 0 IEAAMN COC(=O)C[C@@H](c1ccc(O)c(OC)c1)c1c(O)cc(C)n(CCc2cnc[nH]2)c1=O ZINC000604403999 557246625 /nfs/dbraw/zinc/24/66/25/557246625.db2.gz HTUDXIQYUDRDPO-INIZCTEOSA-N 0 1 427.457 2.237 50 0 biogenic IEAAMN CC(=O)N1N=C(c2c([O-])[nH]c(=O)n(C3CCCCC3)c2=O)C[C@@H]1c1ccc2c(c1)OCO2 ZINC000101455887 557286148 /nfs/dbraw/zinc/28/61/48/557286148.db2.gz ANUKIRZEALZSKO-MRXNPFEDSA-N 0 1 440.456 2.174 50 0 IEAAMN COc1ccccc1-n1c(=O)[nH]c(=O)c(C2=NN(C(C)=O)[C@H](c3ccc(C)s3)C2)c1O ZINC000101456039 557286778 /nfs/dbraw/zinc/28/67/78/557286778.db2.gz YJNWETSJINYOJS-HNNXBMFYSA-N 0 1 440.481 2.308 50 0 IEAAMN COc1ccccc1[C@@H]1CC(c2c(=O)[nH]c(=O)n(-c3ccccc3C)c2O)=NN1C(C)=O ZINC000101456784 557287293 /nfs/dbraw/zinc/28/72/93/557287293.db2.gz XPEYCKPOSXJPAQ-SFHVURJKSA-N 0 1 434.452 2.246 50 0 IEAAMN COC(=O)c1ccc(N2C(=O)C[C@@H](N3CCN(CCCc4ccccc4)CC3)C2=O)cc1 ZINC000100215998 557370536 /nfs/dbraw/zinc/37/05/36/557370536.db2.gz YCCVJUXTHYEAOU-JOCHJYFZSA-N 0 1 435.524 2.356 50 0 IEAAMN COC(=O)C[C@@H](c1cc(OC)c(OC)c(OC)c1)c1c(O)nc2ccc(C)cn2c1=O ZINC000205956296 557389707 /nfs/dbraw/zinc/38/97/07/557389707.db2.gz WROXBEQDWRFPSI-AWEZNQCLSA-N 0 1 428.441 2.429 50 0 IEAAMN CCc1ccc(CN(C(=O)C2=CC3C=CC=C[C@H]3OC2=O)[C@@H]2CCS(=O)(=O)C2)cc1 ZINC000103175344 557425662 /nfs/dbraw/zinc/42/56/62/557425662.db2.gz IGOMAWOSTUZDRY-QKNQBKEWSA-N 0 1 427.522 2.359 50 0 IEAAMN Cc1c(C(=O)NCc2ccc3c(c2)OCO3)sc2ncnc(N3CCN(C)CC3)c12 ZINC000012042015 557525412 /nfs/dbraw/zinc/52/54/12/557525412.db2.gz SKLDWEBZIKIKDK-UHFFFAOYSA-N 0 1 425.514 2.410 50 0 IEAAMN COc1ccc(S(=O)(=O)N(CCC(=O)N2CCNCC2)CCC(C)C)cc1Cl ZINC000045944277 557552942 /nfs/dbraw/zinc/55/29/42/557552942.db2.gz BUYGJTTUIPHVMS-UHFFFAOYSA-N 0 1 431.986 2.207 50 0 IEAAMN Cc1ccc(C)c(S(=O)(=O)N(CCC(=O)N2CCNCC2)CCc2ccccc2)c1 ZINC000045944304 557552950 /nfs/dbraw/zinc/55/29/50/557552950.db2.gz ZYBYTUSCUDJBEL-UHFFFAOYSA-N 0 1 429.586 2.359 50 0 IEAAMN Cc1ccc(S(=O)(=O)N(CCCc2ccccc2)CC(=O)N2CCNCC2)cc1C ZINC000045974652 557556580 /nfs/dbraw/zinc/55/65/80/557556580.db2.gz VVOYGVSXISYOIE-UHFFFAOYSA-N 0 1 429.586 2.359 50 0 IEAAMN COc1ccc(Cl)cc1S(=O)(=O)N(CC(=O)N1CCNCC1)C1CCCCC1 ZINC000045974566 557556610 /nfs/dbraw/zinc/55/66/10/557556610.db2.gz MNXZYPCDTUZCKU-UHFFFAOYSA-N 0 1 429.970 2.104 50 0 IEAAMN C[C@@H]1CN(C[C@H]2CCCN2C(=O)CCNS(=O)(=O)c2cccc(Cl)c2)C[C@@H](C)O1 ZINC000228018068 557829344 /nfs/dbraw/zinc/82/93/44/557829344.db2.gz ISOVGGMQTWAYRT-JFIYKMOQSA-N 0 1 443.997 2.109 50 0 IEAAMN Cc1ccnc(NS(=O)(=O)c2ccc(NC(=O)[C@H]3COc4ccccc4O3)cc2)n1 ZINC000006156083 562946338 /nfs/dbraw/zinc/94/63/38/562946338.db2.gz SKPKBMGEDUGATK-GOSISDBHSA-N 0 1 426.454 2.364 50 0 IEAAMN COc1ccc(CCNC(=O)CSC2=Nc3ccccc3S(=O)(=O)N2)cc1OC ZINC000009530220 562973052 /nfs/dbraw/zinc/97/30/52/562973052.db2.gz JSEURUUOGZVIDG-UHFFFAOYSA-N 0 1 435.527 2.266 50 0 IEAAMN Cc1ccc(-c2cc(C(=O)N3CCN(c4ccc(N5CCOCC5)nn4)CC3)n[nH]2)cc1C ZINC000015679348 568805169 /nfs/dbraw/zinc/80/51/69/568805169.db2.gz SXVRAJJYTVMICM-UHFFFAOYSA-N 0 1 447.543 2.283 50 0 IEAAMN CCCS(=O)(=O)N1CCN(C(=O)c2cc(-c3ccc(Br)cc3)[nH]n2)CC1 ZINC000015680649 568806328 /nfs/dbraw/zinc/80/63/28/568806328.db2.gz ISSQNRSNBMDMBJ-UHFFFAOYSA-N 0 1 441.351 2.337 50 0 IEAAMN Cc1nn(CCC(=O)NCc2nc3ccc(C)cc3[nH]2)c(C)c1S(=O)(=O)N1CCCC1 ZINC000015777538 568824798 /nfs/dbraw/zinc/82/47/98/568824798.db2.gz DCQCAMJGZKMPKK-UHFFFAOYSA-N 0 1 444.561 2.176 50 0 IEAAMN O=C(CN(Cc1ccccc1Cl)S(=O)(=O)c1ccc(F)cc1)N1CCNCC1 ZINC000015864191 568849763 /nfs/dbraw/zinc/84/97/63/568849763.db2.gz HVGCDCGWBKBLDY-UHFFFAOYSA-N 0 1 425.913 2.102 50 0 IEAAMN CC(C)[C@@H]1N[C@@]2(c3ccccc3NC2=O)[C@@H]2C(=O)N(c3ccc4c(c3)OCCO4)C(=O)[C@@H]21 ZINC000015957528 568860141 /nfs/dbraw/zinc/86/01/41/568860141.db2.gz MEAVPTKGSWSXIY-XHOYROJHSA-N 0 1 433.464 2.039 50 0 biogenic IEAAMN Cc1ccc2nc(-c3ccc(NS(=O)(=O)c4cn(C)c(=O)n(C)c4=O)cc3)sc2c1 ZINC000009489599 568883615 /nfs/dbraw/zinc/88/36/15/568883615.db2.gz BGZVLJYXUNNOKR-UHFFFAOYSA-N 0 1 442.522 2.470 50 0 IEAAMN CN1CCN(CCNC(=O)Nc2cccc(Cn3cccnc3=O)c2)[C@@H](c2ccccc2)C1 ZINC000229831654 568887095 /nfs/dbraw/zinc/88/70/95/568887095.db2.gz VCNVMTWQYLMNPQ-HSZRJFAPSA-N 0 1 446.555 2.402 50 0 IEAAMN COc1ccc(N2C(=O)[C@@H]3[C@@H]4CCCN4[C@]4(c5ccccc5NC4=O)[C@H]3C2=O)cc1OC ZINC000245226017 568912864 /nfs/dbraw/zinc/91/28/64/568912864.db2.gz DMYOOPSREMVGOU-FROCWPDGSA-N 0 1 433.464 2.135 50 0 IEAAMN COc1ccc(OC)c([C@@H]2NC(=O)N[C@](O)(C(F)(F)F)C2=C(O)c2cccnc2)c1 ZINC000245245169 568913313 /nfs/dbraw/zinc/91/33/13/568913313.db2.gz BDPLDTAWXWEASQ-RVKKMQEKSA-N 0 1 425.363 2.203 50 0 IEAAMN COC(=O)c1cc(S(=O)(=O)NCC2CCN(Cc3ccc(F)cc3)CC2)c(C)n1C ZINC000064923220 568986309 /nfs/dbraw/zinc/98/63/09/568986309.db2.gz VTAAQNPGUDVDKD-UHFFFAOYSA-N 0 1 437.537 2.450 50 0 IEAAMN CCc1nc(Cn2c3ccc(S(=O)(=O)Nc4ccccc4OC)cc3oc2=O)no1 ZINC000064947147 568995181 /nfs/dbraw/zinc/99/51/81/568995181.db2.gz WINGMSLZVPLLHR-UHFFFAOYSA-N 0 1 430.442 2.398 50 0 IEAAMN COc1cc(NS(=O)(=O)c2cc3c(cc2Cl)n(C)c(=O)n3C)cc(OC)c1OC ZINC000064976618 569077138 /nfs/dbraw/zinc/07/71/38/569077138.db2.gz BHJGCEFHZGBPPS-UHFFFAOYSA-N 0 1 441.893 2.357 50 0 IEAAMN CCNC(=O)c1cc([N-]S(=O)(=O)c2ccc(C(C)C)cc2)cnc1N1CC[NH2+]CC1 ZINC000065025252 569090518 /nfs/dbraw/zinc/09/05/18/569090518.db2.gz AFISYVBMEXNBNS-UHFFFAOYSA-N 0 1 431.562 2.165 50 0 IEAAMN CCCCNC(=O)c1cc([N-]S(=O)(=O)c2ccc(C)cc2C)cnc1N1CC[NH2+]CC1 ZINC000065025227 569090662 /nfs/dbraw/zinc/09/06/62/569090662.db2.gz AAMXVKDCXJFEFZ-UHFFFAOYSA-N 0 1 445.589 2.439 50 0 IEAAMN COC(=O)[C@@H](CCSC)NC(=O)N1CCc2nc[nH]c2[C@H]1c1cccc(OC)c1OC ZINC000036589911 569121176 /nfs/dbraw/zinc/12/11/76/569121176.db2.gz SBXSDULAFLHQOV-CRAIPNDOSA-N 0 1 448.545 2.379 50 0 IEAAMN CCC(=O)N1CCN(c2nc3c(s2)C[C@H](C(=O)N2CCN(CC(C)C)CC2)CC3)CC1 ZINC000065273786 569128233 /nfs/dbraw/zinc/12/82/33/569128233.db2.gz DVDJDWFMYVXKJS-GOSISDBHSA-N 0 1 447.649 2.107 50 0 IEAAMN Cc1cc(N2CCN(C)CC2)n2nc(CN3CCN(c4ccc(Cl)cc4)CC3)nc2n1 ZINC000065311622 569133524 /nfs/dbraw/zinc/13/35/24/569133524.db2.gz PBBNSTQXBJIUDX-UHFFFAOYSA-N 0 1 440.983 2.160 50 0 IEAAMN CC(C)CN1CCN(C(=O)[C@H]2CCCN(c3cnn(Cc4ccccc4)c(=O)c3)C2)CC1 ZINC000065314084 569135462 /nfs/dbraw/zinc/13/54/62/569135462.db2.gz UOGYWXIAZFMFHB-QFIPXVFZSA-N 0 1 437.588 2.308 50 0 IEAAMN Cc1cc(C(=O)NCCN2CCN(C[C@@H](O)COC(C)(C)C)CC2)c2ccccc2n1 ZINC000240122644 569140685 /nfs/dbraw/zinc/14/06/85/569140685.db2.gz WEJSOKJFONUEKD-LJQANCHMSA-N 0 1 428.577 2.067 50 0 IEAAMN CCOc1cc(N2CCN(C)CC2)ccc1NC(=O)C1=C(C)N(C)c2ncnn2[C@@H]1C ZINC000170614656 569146392 /nfs/dbraw/zinc/14/63/92/569146392.db2.gz OYHNDCPPDSPBGT-MRXNPFEDSA-N 0 1 425.537 2.352 50 0 IEAAMN O=C(CCCNC(=O)NC1CCCCC1)N[C@@H]1CN(Cc2ccccc2)CC[C@@H]1CO ZINC000089834877 569165306 /nfs/dbraw/zinc/16/53/06/569165306.db2.gz NPHAJZFYFPBXQX-IFMALSPDSA-N 0 1 430.593 2.398 50 0 IEAAMN O=C(CN(C1CC1)S(=O)(=O)[C@H]1CCN(Cc2ccccc2)C1)NCc1cccs1 ZINC000089834895 569165311 /nfs/dbraw/zinc/16/53/11/569165311.db2.gz KAWLSMBYFQBENE-FQEVSTJZSA-N 0 1 433.599 2.433 50 0 IEAAMN COCC(=O)NC1CCN(c2ccccc2C(=O)N2CCN(C3CCCC3)CC2)CC1 ZINC000037524977 569198830 /nfs/dbraw/zinc/19/88/30/569198830.db2.gz XIZFYYHDYMYDFE-UHFFFAOYSA-N 0 1 428.577 2.118 50 0 IEAAMN O=C(CN1CCN(C(=O)CN[C@H](c2cccs2)c2ccccc2)CC1)N1CCCC1 ZINC000007749882 569200483 /nfs/dbraw/zinc/20/04/83/569200483.db2.gz NIWRNJBYRCIELV-QHCPKHFHSA-N 0 1 426.586 2.194 50 0 IEAAMN COc1cc2c(cc1OC)-c1[nH]nc(C(=O)N3C[C@H]4C[C@@H](C3)c3cccc(=O)n3C4)c1C2 ZINC000225412988 569299185 /nfs/dbraw/zinc/29/91/85/569299185.db2.gz YYOPJUJFHCDBNM-HIFRSBDPSA-N 0 1 432.480 2.419 50 0 biogenic IEAAMN CCN1CCN([C@H](CNS(=O)(=O)c2ccc3c(c2)OCCO3)c2ccccc2)CC1 ZINC000019819958 569330065 /nfs/dbraw/zinc/33/00/65/569330065.db2.gz NZMCNCMQBXMGSK-HXUWFJFHSA-N 0 1 431.558 2.115 50 0 IEAAMN COc1ccc(C2(CNC(=O)CNc3nc(Cl)nc4[nH]cnc43)CCOCC2)cc1 ZINC000079495241 569331418 /nfs/dbraw/zinc/33/14/18/569331418.db2.gz PDHZZVMBBBJWJI-UHFFFAOYSA-N 0 1 430.896 2.291 50 0 IEAAMN COc1ccc(OC)c(-c2cc(C(=O)Nc3ccc4c(c3)N(C)S(=O)(=O)N4C)[nH]n2)c1 ZINC000390826336 569353849 /nfs/dbraw/zinc/35/38/49/569353849.db2.gz IIZTWQRMOBPLQF-UHFFFAOYSA-N 0 1 443.485 2.477 50 0 IEAAMN COc1ccc2[nH]c3c([nH]c(=S)n(CCCCC(=O)NCC(OC)OC)c3=O)c2c1 ZINC000020331443 569360919 /nfs/dbraw/zinc/36/09/19/569360919.db2.gz FXSOOGXEMQIYIQ-UHFFFAOYSA-N 0 1 434.518 2.454 50 0 IEAAMN COc1ccc2[nH]c3c([n-]c(=S)n(CCCCC(=O)N4CC[NH+](C)CC4)c3=O)c2c1 ZINC000020331576 569361024 /nfs/dbraw/zinc/36/10/24/569361024.db2.gz AKHVMSXIRXGHKH-UHFFFAOYSA-N 0 1 429.546 2.493 50 0 IEAAMN O=S(=O)(NC1CCN(c2nc(C(F)(F)F)nc3[nH]cnc32)CC1)c1ccc(F)cc1 ZINC000095948908 569376572 /nfs/dbraw/zinc/37/65/72/569376572.db2.gz PUKLTAXVZIUCHP-UHFFFAOYSA-N 0 1 444.414 2.458 50 0 IEAAMN O=c1n(CCNS(=O)(=O)c2c(F)cccc2F)nc(-c2cccs2)n1C1CC1 ZINC000096096685 569381282 /nfs/dbraw/zinc/38/12/82/569381282.db2.gz VGARBWJBBFCELK-UHFFFAOYSA-N 0 1 426.470 2.365 50 0 IEAAMN COC1CCN(c2ccc(NC(=O)CNS(=O)(=O)c3c(F)cccc3F)cc2)CC1 ZINC000096104474 569382242 /nfs/dbraw/zinc/38/22/42/569382242.db2.gz ZGKUIFGRPZIHLH-UHFFFAOYSA-N 0 1 439.484 2.497 50 0 IEAAMN CCOC(=O)C1=C(C(F)(F)F)Nc2nnnn2[C@H]1c1cc(OC)c(OC)cc1OC ZINC000002916534 569425169 /nfs/dbraw/zinc/42/51/69/569425169.db2.gz DGDGTTCSZBHAAE-ZDUSSCGKSA-N 0 1 429.355 2.093 50 0 IEAAMN O=C(Nc1ccc(S(=O)(=O)N2CCOCC2)cc1)c1cc(-c2ccc(F)cc2)n[nH]1 ZINC000057412779 569433766 /nfs/dbraw/zinc/43/37/66/569433766.db2.gz AICQQSZBXNMTIK-UHFFFAOYSA-N 0 1 430.461 2.489 50 0 IEAAMN CCOC(=O)C1CCN(CC2=NC(=O)N[C@@H](c3ccccc3OC)C2C(=O)OCC)CC1 ZINC000067287463 569467328 /nfs/dbraw/zinc/46/73/28/569467328.db2.gz AKDRMDAMULOTAC-FQEVSTJZSA-N 0 1 445.516 2.141 50 0 IEAAMN CCOC(=O)C1C(COC(=O)c2ccc3c(c2)OCCO3)=NC(=O)N[C@@H]1c1ccccc1 ZINC000008723934 569471932 /nfs/dbraw/zinc/47/19/32/569471932.db2.gz JSVVPYMIEJBNGW-HXUWFJFHSA-N 0 1 438.436 2.486 50 0 IEAAMN CCS(=O)(=O)N1CCc2ccc(NS(=O)(=O)c3cc(OC)ccc3OC)cc2C1 ZINC000008840335 569478314 /nfs/dbraw/zinc/47/83/14/569478314.db2.gz QJFNFKYFDKEQRP-UHFFFAOYSA-N 0 1 440.543 2.212 50 0 IEAAMN Cn1c(CCC(N)=O)nn(CN2CCN(Cc3csc4ccccc34)CC2)c1=S ZINC000040019927 569482673 /nfs/dbraw/zinc/48/26/73/569482673.db2.gz DSMMXMIDLYKGKU-UHFFFAOYSA-N 0 1 430.603 2.359 50 0 IEAAMN COc1cc(OC)nc(NS(=O)(=O)c2ccc(N3C(=O)C4=C(CCCC4)C3=O)cc2)n1 ZINC000008916217 569485775 /nfs/dbraw/zinc/48/57/75/569485775.db2.gz VRMHTNBXALCPQS-UHFFFAOYSA-N 0 1 444.469 2.038 50 0 IEAAMN Cc1ccc(S(=O)(=O)N2CCN(C(=O)CN3CCC[C@H]3c3cccn3C)CC2)cc1 ZINC000008922838 569486992 /nfs/dbraw/zinc/48/69/92/569486992.db2.gz DEQHPUWMVLKJDK-NRFANRHFSA-N 0 1 430.574 2.004 50 0 IEAAMN O=C(N[C@H]1CC[N@@H+](Cc2ccccc2)C1)[C@H]1CCCN(S(=O)(=O)c2ccccc2)C1 ZINC000245225415 569499577 /nfs/dbraw/zinc/49/95/77/569499577.db2.gz USOFYTLMVKAZQK-SFTDATJTSA-N 0 1 427.570 2.478 50 0 IEAAMN Cc1[nH]c(SCC(=O)NCCc2ccc(S(N)(=O)=O)cc2)nc1Cc1ccccc1 ZINC000009130028 569505891 /nfs/dbraw/zinc/50/58/91/569505891.db2.gz DLRANHWVALVYGE-UHFFFAOYSA-N 0 1 444.582 2.407 50 0 IEAAMN Cc1cccc(C(=O)NCCC(=O)Nc2ccc(S(=O)(=O)Nc3ncccn3)cc2)c1 ZINC000009262912 569517091 /nfs/dbraw/zinc/51/70/91/569517091.db2.gz OFIRTFIZRGRBJS-UHFFFAOYSA-N 0 1 439.497 2.344 50 0 IEAAMN CCOC(=O)Cn1c(=O)c2c3c(sc2n(CCN2CCCCC2)c1=O)CC[C@H](C)C3 ZINC000009410724 569531401 /nfs/dbraw/zinc/53/14/01/569531401.db2.gz KJSARNCMWUEJKJ-HNNXBMFYSA-N 0 1 433.574 2.399 50 0 IEAAMN COCCNC(=O)c1c[nH]c2ccc(S(=O)(=O)N(C)c3c(C)cccc3C)cc2c1=O ZINC000009490575 569540176 /nfs/dbraw/zinc/54/01/76/569540176.db2.gz GCUHOOJTAFEGCL-UHFFFAOYSA-N 0 1 443.525 2.346 50 0 IEAAMN Nc1nc(SCC(=O)Nc2ccc3c(c2)OCO3)[nH]c(=O)c1NC(=O)c1ccccc1 ZINC000009518029 569543853 /nfs/dbraw/zinc/54/38/53/569543853.db2.gz WZZRCKPUGXQVNI-UHFFFAOYSA-N 0 1 439.453 2.064 50 0 IEAAMN COc1ccc2nc(CN3CCN(CC(=O)Nc4ccc5c(c4)OCCO5)CC3)[nH]c2c1 ZINC000070655580 569550037 /nfs/dbraw/zinc/55/00/37/569550037.db2.gz HCPAWYSHRZKTIG-UHFFFAOYSA-N 0 1 437.500 2.099 50 0 IEAAMN CC(C)N(C)S(=O)(=O)c1ccc(NC(=O)c2ccccc2NS(C)(=O)=O)cc1 ZINC000009634791 569554507 /nfs/dbraw/zinc/55/45/07/569554507.db2.gz SZGAILVUSXZRPU-UHFFFAOYSA-N 0 1 425.532 2.339 50 0 IEAAMN CCCN1CCN(c2nc3c(c(=O)[nH]c(=O)n3C)n2Cc2cccc3ccccc32)CC1 ZINC000009714539 569562749 /nfs/dbraw/zinc/56/27/49/569562749.db2.gz DUPNAVWNPKUVJN-UHFFFAOYSA-N 0 1 432.528 2.157 50 0 IEAAMN COc1cccc(N2CCN(C(=O)C[C@@H]3N=C4c5ccccc5NC(=S)N4C3=O)CC2)c1 ZINC000002966988 132259773 /nfs/dbraw/zinc/25/97/73/132259773.db2.gz SADVTEVZXAZKQS-IBGZPJMESA-N 0 1 449.536 2.102 50 0 IEAAMN O=C(CCN1C(=O)COc2ccccc21)NCCCN1CCN(c2ccc(F)cc2)CC1 ZINC000004057215 132269053 /nfs/dbraw/zinc/26/90/53/132269053.db2.gz GLSBLVMTHFWBLY-UHFFFAOYSA-N 0 1 440.519 2.270 50 0 IEAAMN CN1CCN(c2ccc(NC(=O)c3ccc4c(c3)CCCN4S(C)(=O)=O)cc2)CC1 ZINC000009467954 132318361 /nfs/dbraw/zinc/31/83/61/132318361.db2.gz UTTAAABANBLTFD-UHFFFAOYSA-N 0 1 428.558 2.403 50 0 IEAAMN C[C@@H]1CS(=O)(=O)N(c2cccc(C(=O)Nc3ccc(N4CCN(C)CC4)cc3)c2)C1=O ZINC000011859359 132340569 /nfs/dbraw/zinc/34/05/69/132340569.db2.gz XQRIDRCMJSCCJN-MRXNPFEDSA-N 0 1 442.541 2.003 50 0 IEAAMN CC(C)(C)N1C(=O)[C@@H]2[C@H](C1=O)[C@H](Cc1ccc(O)cc1)N[C@@]21C(=O)Nc2ccc(F)cc21 ZINC000020565876 518705250 /nfs/dbraw/zinc/70/52/50/518705250.db2.gz WDDYSDDYCOLBBE-UAKAABGRSA-N 0 1 437.471 2.293 50 0 IEAAMN CC(C)CN1CCO[C@@H](CNC(=O)CCc2nc3sc4c(c3c(=O)[nH]2)CCCC4)C1 ZINC000022382318 519728861 /nfs/dbraw/zinc/72/88/61/519728861.db2.gz IMDMYJJTWZFPDR-HNNXBMFYSA-N 0 1 432.590 2.269 50 0 IEAAMN CCOC(=O)C1=C(CN2CCN(C(=O)OCC)CC2)NC(=O)N[C@@H]1c1cc(C)ccc1C ZINC000012412485 520512736 /nfs/dbraw/zinc/51/27/36/520512736.db2.gz KYMHMJOMBJWZTQ-HXUWFJFHSA-N 0 1 444.532 2.249 50 0 IEAAMN CCN(CC)S(=O)(=O)c1ccc(S(=O)(=O)Nc2cccc(C(=O)N(C)C)c2)cc1 ZINC000022514430 520807150 /nfs/dbraw/zinc/80/71/50/520807150.db2.gz LXYRTMZAADBJHP-UHFFFAOYSA-N 0 1 439.559 2.220 50 0 IEAAMN CCCCOC[C@H](O)CN1CCN(CCN2C(=O)c3cccc4cccc(c43)C2=O)CC1 ZINC000022802847 520807308 /nfs/dbraw/zinc/80/73/08/520807308.db2.gz IZVQLSNBASPZJP-HXUWFJFHSA-N 0 1 439.556 2.231 50 0 IEAAMN CCCCOCC(O)CN1CCN(CCN2C(=O)c3cccc4cccc(c43)C2=O)CC1 ZINC000022802847 520807316 /nfs/dbraw/zinc/80/73/16/520807316.db2.gz IZVQLSNBASPZJP-HXUWFJFHSA-N 0 1 439.556 2.231 50 0 IEAAMN CCOC(=O)C[C@@H]1CCCCN1Cc1c(C(=O)N2CCCN(C)CC2)nc2sccn12 ZINC000012302145 520852029 /nfs/dbraw/zinc/85/20/29/520852029.db2.gz MDKGVLBANXSNCE-KRWDZBQOSA-N 0 1 447.605 2.481 50 0 IEAAMN CCOc1ccc(CN2CCNC(=O)[C@H]2CC(=O)N(C)Cc2cc(C3CC3)[nH]n2)cc1 ZINC000012447149 520974191 /nfs/dbraw/zinc/97/41/91/520974191.db2.gz NGUKOQRYJJEHOA-OAQYLSRUSA-N 0 1 425.533 2.035 50 0 IEAAMN CCOC(=O)c1ccc(NC(=O)[C@H]2C[C@H]([C@@H](C)O)N[C@]23C(=O)Nc2ccc(C)cc23)cc1 ZINC000012899313 521512729 /nfs/dbraw/zinc/51/27/29/521512729.db2.gz ZIHALMCBOKYSNF-DUHCZJRQSA-N 0 1 437.496 2.317 50 0 biogenic IEAAMN CCOC(=O)c1n[nH]cc1CN1CCC[C@H](N2CCN(c3ccccc3OC)CC2)C1 ZINC000020915011 521596148 /nfs/dbraw/zinc/59/61/48/521596148.db2.gz LREFQBJUZKDBLE-IBGZPJMESA-N 0 1 427.549 2.382 50 0 IEAAMN COC(=O)c1cc(OC)c(OC)cc1NS(=O)(=O)c1ccc(N2CCCC2=O)cc1 ZINC000020495681 521900851 /nfs/dbraw/zinc/90/08/51/521900851.db2.gz ADRRELHNTIICJO-UHFFFAOYSA-N 0 1 434.470 2.418 50 0 IEAAMN CN(C)[C@@H](CNC(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1)c1ccc2c(c1)OCO2 ZINC000012196348 522022251 /nfs/dbraw/zinc/02/22/51/522022251.db2.gz YVEMLDRIQCJZCO-IBGZPJMESA-N 0 1 445.541 2.233 50 0 IEAAMN CN(C)[C@H](CNC(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1)c1ccc2c(c1)OCO2 ZINC000012196353 522084296 /nfs/dbraw/zinc/08/42/96/522084296.db2.gz YVEMLDRIQCJZCO-LJQANCHMSA-N 0 1 445.541 2.233 50 0 IEAAMN COCc1ccc(C(=O)NCc2nnc3n2CCN(Cc2ccc(OC)cc2)CC3)o1 ZINC000012200677 522960553 /nfs/dbraw/zinc/96/05/53/522960553.db2.gz VLUWOBXHNKOEFP-UHFFFAOYSA-N 0 1 425.489 2.014 50 0 IEAAMN COCc1ccc(C(=O)NCc2nnc3n2CCN(Cc2cccc(OC)c2)CC3)o1 ZINC000012281641 522962132 /nfs/dbraw/zinc/96/21/32/522962132.db2.gz OHRNPGUIILEDGO-UHFFFAOYSA-N 0 1 425.489 2.014 50 0 IEAAMN COC(=O)CN1C(=O)N(CCc2ccccc2)C2(CCN(Cc3ccoc3)CC2)C1=O ZINC000014539054 523171112 /nfs/dbraw/zinc/17/11/12/523171112.db2.gz GEMGSSXIAZQMPV-UHFFFAOYSA-N 0 1 425.485 2.294 50 0 IEAAMN COc1ccc(-n2c(O)c([C@@H]3c4[nH]c5ccccc5c4CCN3C)c(=O)n(C)c2=O)cc1 ZINC000020757263 523319594 /nfs/dbraw/zinc/31/95/94/523319594.db2.gz RPKDXDNXMALHIN-OAQYLSRUSA-N 0 1 432.480 2.309 50 0 biogenic IEAAMN CN1CCN([C@H](CNC(=O)C(=O)NCc2ccc(Cl)cc2)c2ccc(F)cc2)CC1 ZINC000022795715 523919872 /nfs/dbraw/zinc/91/98/72/523919872.db2.gz ZANYYTAFXAKBMX-HXUWFJFHSA-N 0 1 432.927 2.200 50 0 IEAAMN COc1ccc(Cl)cc1C(=O)N1CCN(c2nc(C)cc(N3CCOCC3)n2)CC1 ZINC000017012242 524196005 /nfs/dbraw/zinc/19/60/05/524196005.db2.gz SGYJBSCWTMFIGC-UHFFFAOYSA-N 0 1 431.924 2.246 50 0 IEAAMN COc1ccccc1C(=O)NC(=O)COC(=O)C1CCN(C(=O)Nc2ccccc2)CC1 ZINC000021185192 524345898 /nfs/dbraw/zinc/34/58/98/524345898.db2.gz PBQPHWFEBXTZRA-UHFFFAOYSA-N 0 1 439.468 2.439 50 0 IEAAMN Cc1cccc(CN(CCC(=O)N2CCNCC2)S(=O)(=O)c2ccc(F)c(F)c2)c1 ZINC000021534433 524382789 /nfs/dbraw/zinc/38/27/89/524382789.db2.gz OOEDIHWAJZYKOF-UHFFFAOYSA-N 0 1 437.512 2.286 50 0 IEAAMN Cc1cc(C)cc(NC(=O)C(=O)NC[C@@H](c2ccc3c(c2)OCO3)N2CCN(C)CC2)c1 ZINC000020614261 524415754 /nfs/dbraw/zinc/41/57/54/524415754.db2.gz QXBRDRPJBPNKPZ-FQEVSTJZSA-N 0 1 438.528 2.076 50 0 IEAAMN COc1ccc(NC(=O)c2ccccc2NS(=O)(=O)c2ccc3[nH]c(=O)[nH]c3c2)cn1 ZINC000012526251 524647365 /nfs/dbraw/zinc/64/73/65/524647365.db2.gz UASHIVCTCFHUDA-UHFFFAOYSA-N 0 1 439.453 2.313 50 0 IEAAMN COc1ccc(S(=O)(=O)NC[C@@H](c2ccc(C)cc2)N2CCN(C)CC2)cc1OC ZINC000022579297 525059395 /nfs/dbraw/zinc/05/93/95/525059395.db2.gz HPAHBODTPJSQTJ-FQEVSTJZSA-N 0 1 433.574 2.279 50 0 IEAAMN COc1ccc([C@@H](CNC(=O)C(=O)Nc2cccc(Cl)c2)N2CCN(C)CC2)cc1 ZINC000022795403 525180687 /nfs/dbraw/zinc/18/06/87/525180687.db2.gz AVRJHUXTGPEQCJ-HXUWFJFHSA-N 0 1 430.936 2.392 50 0 IEAAMN COc1ccc([C@H](CNC(=O)c2cc(OC)c(OC)c(OC)c2)N2CCN(C)CC2)cc1 ZINC000022794100 525358769 /nfs/dbraw/zinc/35/87/69/525358769.db2.gz JNNUVMMHRVBGOG-FQEVSTJZSA-N 0 1 443.544 2.440 50 0 IEAAMN Cc1ccc(S(=O)(=O)N(CCC(=O)N2CCNCC2)Cc2ccc(F)cc2)cc1C ZINC000021534282 525512064 /nfs/dbraw/zinc/51/20/64/525512064.db2.gz MRCHMEVTLFLPAP-UHFFFAOYSA-N 0 1 433.549 2.455 50 0 IEAAMN Cc1ccnc(NS(=O)(=O)c2ccc(NC(=O)[C@H]3CC(=O)N(C4CCCC4)C3)cc2)n1 ZINC000021351575 525698748 /nfs/dbraw/zinc/69/87/48/525698748.db2.gz CQDZOIGKEZGJDS-HNNXBMFYSA-N 0 1 443.529 2.315 50 0 IEAAMN Cc1cc(=O)n2nc(CN3CCC(C(=O)Nc4ccc5c(c4)OCO5)CC3)sc2n1 ZINC000012569300 526144043 /nfs/dbraw/zinc/14/40/43/526144043.db2.gz ZJNUVBMTSNWMMQ-UHFFFAOYSA-N 0 1 427.486 2.039 50 0 IEAAMN O=C(C1=NNC(=O)CC1)N(C[C@@H]1CCCO1)CC1CCN(Cc2ccccc2F)CC1 ZINC000012386770 526279534 /nfs/dbraw/zinc/27/95/34/526279534.db2.gz XSLOJUFIIZVZHU-IBGZPJMESA-N 0 1 430.524 2.311 50 0 IEAAMN O=C(c1cc(-c2cccnc2)[nH]n1)N1CCC[C@H](C(=O)N2CCN(c3ccccn3)CC2)C1 ZINC000035508220 526593076 /nfs/dbraw/zinc/59/30/76/526593076.db2.gz 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/nfs/dbraw/zinc/95/13/26/568951326.db2.gz DFTOAOTXKVNMBJ-NRFANRHFSA-N 0 1 430.545 2.278 50 0 IEAAMN COCCNC(=O)[C@H]1Cc2ccc(OC)cc2N2CCN(Cc3ccc(F)cc3)C[C@@H]12 ZINC000169678705 568989887 /nfs/dbraw/zinc/98/98/87/568989887.db2.gz FEKDISQAYPSORA-GMAHTHKFSA-N 0 1 427.520 2.460 50 0 IEAAMN O=C(NC1CCCCC1)c1cc([N-]S(=O)(=O)c2ccccc2)cnc1N1CC[NH2+]CC1 ZINC000065025142 569090491 /nfs/dbraw/zinc/09/04/91/569090491.db2.gz WQTCBQASQMXXIS-UHFFFAOYSA-N 0 1 443.573 2.355 50 0 IEAAMN CCN(CC)C(=O)c1cc([N-]S(=O)(=O)c2ccc(C)cc2)cnc1N1CC[NH2+]CC1 ZINC000065025179 569090508 /nfs/dbraw/zinc/09/05/08/569090508.db2.gz OHBDQQIXDFYYAP-UHFFFAOYSA-N 0 1 431.562 2.082 50 0 IEAAMN Cc1ccc(S(=O)(=O)[N-]c2cnc(N3CC[NH2+]CC3)c(C(=O)NC(C)C)c2)c(C)c1 ZINC000065025214 569090629 /nfs/dbraw/zinc/09/06/29/569090629.db2.gz HBLPKVYEJKFGHP-UHFFFAOYSA-N 0 1 431.562 2.047 50 0 IEAAMN CN(CCOc1ccc(S(=O)(=O)N2CCOCC2)cc1)Cc1ccc(F)c(F)c1 ZINC000036395773 569098849 /nfs/dbraw/zinc/09/88/49/569098849.db2.gz XKYOWHHTLSEXOF-UHFFFAOYSA-N 0 1 426.485 2.497 50 0 IEAAMN CCCN1CCN(C(=O)c2ccc(CN3CCN(Cc4ccccc4)C(=O)C3=O)cc2)CC1 ZINC000065130302 569109178 /nfs/dbraw/zinc/10/91/78/569109178.db2.gz MEZPCVJOJJKMQY-UHFFFAOYSA-N 0 1 448.567 2.225 50 0 IEAAMN COC(=O)[C@@H](CCSC)NC(=O)N1CCc2nc[nH]c2[C@H]1c1ccc2c(c1)OCO2 ZINC000036594770 569121459 /nfs/dbraw/zinc/12/14/59/569121459.db2.gz SUBBBFBYXBEEFD-RDTXWAMCSA-N 0 1 432.502 2.090 50 0 IEAAMN COc1ccc(OC)c2[nH]c(C(=O)NCCN3C[C@H]4C[C@@H](C3)c3cccc(=O)n3C4)cc21 ZINC000524732177 569126845 /nfs/dbraw/zinc/12/68/45/569126845.db2.gz BPKSEEDIOLMMOM-CVEARBPZSA-N 0 1 436.512 2.196 50 0 biogenic IEAAMN CCC(=O)N1CCN(c2nc3c(s2)C[C@@H](C(=O)N2CCN(CC(C)C)CC2)CC3)CC1 ZINC000065273787 569128259 /nfs/dbraw/zinc/12/82/59/569128259.db2.gz DVDJDWFMYVXKJS-SFHVURJKSA-N 0 1 447.649 2.107 50 0 IEAAMN CCCn1nc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(Br)c2)ccc1=O ZINC000170608599 569144897 /nfs/dbraw/zinc/14/48/97/569144897.db2.gz CZJTWVMJDQOIFL-UHFFFAOYSA-N 0 1 448.365 2.416 50 0 IEAAMN O=C(CN(C1CC1)S(=O)(=O)[C@@H]1CCN(Cc2ccccc2)C1)NCc1cccs1 ZINC000089834896 569165337 /nfs/dbraw/zinc/16/53/37/569165337.db2.gz KAWLSMBYFQBENE-HXUWFJFHSA-N 0 1 433.599 2.433 50 0 IEAAMN COc1ccc(S(=O)(=O)N2CCN(c3nc(C)cc(N4CCCCC4)n3)CC2)cc1 ZINC000017012766 569170565 /nfs/dbraw/zinc/17/05/65/569170565.db2.gz AWPZZHKTYKHTBX-UHFFFAOYSA-N 0 1 431.562 2.295 50 0 IEAAMN O=C1c2n[nH]c(-c3ccccc3O)c2[C@@H](c2cccc(O)c2)N1[C@H]1CCS(=O)(=O)C1 ZINC000027757620 569296971 /nfs/dbraw/zinc/29/69/71/569296971.db2.gz RMZWSYCVHIGJJN-RNODOKPDSA-N 0 1 425.466 2.220 50 0 IEAAMN O=C(Nc1ccc2nc(CCN3CCOCC3)[nH]c2c1)c1cn(-c2ccc(F)cc2)nn1 ZINC000078732776 569318723 /nfs/dbraw/zinc/31/87/23/569318723.db2.gz MPZOJNLGVFHVEV-UHFFFAOYSA-N 0 1 435.463 2.410 50 0 IEAAMN CN1CCN([C@H](CNS(=O)(=O)c2ccc3c(c2)OCO3)c2ccccc2Cl)CC1 ZINC000019819898 569329909 /nfs/dbraw/zinc/32/99/09/569329909.db2.gz RFWFXSVTVOTNIR-GOSISDBHSA-N 0 1 437.949 2.336 50 0 IEAAMN Cc1csc2nc(C)c(S(=O)(=O)[N-]c3ccc(C[NH+]4CCOCC4)cc3)c(=O)n12 ZINC000020178117 569354630 /nfs/dbraw/zinc/35/46/30/569354630.db2.gz QZYMQKNOYXANNK-UHFFFAOYSA-N 0 1 434.543 2.006 50 0 IEAAMN COc1ccccc1N1CCN(Cc2c(O)c(=O)cc(CN3CCCCC3)n2C)CC1 ZINC000095476424 569373054 /nfs/dbraw/zinc/37/30/54/569373054.db2.gz PFDGOQFSNQGVDU-UHFFFAOYSA-N 0 1 426.561 2.408 50 0 IEAAMN O=S(=O)(NC1CCN(c2nc(C(F)(F)F)nc3[nH]cnc32)CC1)c1ccccc1 ZINC000095948764 569376550 /nfs/dbraw/zinc/37/65/50/569376550.db2.gz QMMREJGQZIFNCU-UHFFFAOYSA-N 0 1 426.424 2.319 50 0 IEAAMN COC(=O)c1ccc(C(=O)NCc2nn(CCN3CCCC3)c(=O)c3ccccc23)cc1 ZINC000096024209 569380448 /nfs/dbraw/zinc/38/04/48/569380448.db2.gz PYHQDQNFUGGUME-UHFFFAOYSA-N 0 1 434.496 2.209 50 0 IEAAMN COc1ccc(C2(C(=O)N3CCN(C(=O)c4cc(-c5cccnc5)[nH]n4)CC3)CC2)cc1 ZINC000096324943 569396116 /nfs/dbraw/zinc/39/61/16/569396116.db2.gz RJBZOTILVUMAOZ-UHFFFAOYSA-N 0 1 431.496 2.497 50 0 IEAAMN O=C(c1c[nH]nc1-c1ccc(S(=O)(=O)Nc2ccc(F)cc2F)o1)N1CCOCC1 ZINC000096400237 569400405 /nfs/dbraw/zinc/40/04/05/569400405.db2.gz OFWINVRGDGMZCS-UHFFFAOYSA-N 0 1 438.412 2.221 50 0 IEAAMN Cc1ccc(S(=O)(=O)N(CCN2CCN(C)CC2)c2ccc3c(c2)OCCO3)cc1 ZINC000096594089 569402076 /nfs/dbraw/zinc/40/20/76/569402076.db2.gz SXPNYLSDNHZTLJ-UHFFFAOYSA-N 0 1 431.558 2.209 50 0 IEAAMN CCOC(=O)C1=C(C(F)(F)F)Nc2nnnn2[C@@H]1c1cc(OC)c(OC)cc1OC ZINC000002916535 569425119 /nfs/dbraw/zinc/42/51/19/569425119.db2.gz DGDGTTCSZBHAAE-CYBMUJFWSA-N 0 1 429.355 2.093 50 0 IEAAMN Cc1ccccc1CN1CCN(c2nc3c(c(=O)[nH]c(=O)n3C)n2Cc2ccccc2)CC1 ZINC000056952587 569428667 /nfs/dbraw/zinc/42/86/67/569428667.db2.gz BZXWXKONNYSRSJ-UHFFFAOYSA-N 0 1 444.539 2.102 50 0 IEAAMN COC(=O)C1C(CN2CCN(c3ccccn3)CC2)=NC(=O)N[C@@H]1c1cccc(Cl)c1 ZINC000057415107 569434024 /nfs/dbraw/zinc/43/40/24/569434024.db2.gz BZJGYVHSBOIKQB-HXUWFJFHSA-N 0 1 441.919 2.338 50 0 IEAAMN COC(=O)C1C(CN2CCN(C(=O)OC(C)(C)C)CC2)=NC(=O)N[C@H]1c1cccs1 ZINC000057416027 569434221 /nfs/dbraw/zinc/43/42/21/569434221.db2.gz LPZJOVLTKZCPPJ-INIZCTEOSA-N 0 1 436.534 2.082 50 0 IEAAMN COc1ccc(S(=O)(=O)N2CC[NH+]([C@H](C(=O)[O-])c3c[nH]c4ccccc43)CC2)cc1 ZINC000032090232 569459525 /nfs/dbraw/zinc/45/95/25/569459525.db2.gz XOCLVZCXEYEQFY-FQEVSTJZSA-N 0 1 429.498 2.309 50 0 IEAAMN C[C@H](C(=O)NC1CC1)N1CCN(C(=O)c2cc(-c3ccc(Br)cc3)[nH]n2)CC1 ZINC000032295623 569461070 /nfs/dbraw/zinc/46/10/70/569461070.db2.gz SDIBZALKNTUKIC-CYBMUJFWSA-N 0 1 446.349 2.264 50 0 IEAAMN C[C@@H](C(=O)NC1CC1)N1CCN(C(=O)c2cc(-c3ccc(Br)cc3)[nH]n2)CC1 ZINC000032295625 569461138 /nfs/dbraw/zinc/46/11/38/569461138.db2.gz SDIBZALKNTUKIC-ZDUSSCGKSA-N 0 1 446.349 2.264 50 0 IEAAMN CCOC(=O)C1C(CN2CCC[C@H](C(=O)OCC)C2)=NC(=O)N[C@H]1c1cccc(F)c1 ZINC000067287240 569467060 /nfs/dbraw/zinc/46/70/60/569467060.db2.gz NCLOXHOSPVNJIO-KXBFYZLASA-N 0 1 433.480 2.272 50 0 IEAAMN CCOC(=O)[C@H]1CCCN(CC2=C(C(=O)OC)[C@H](c3ccc(OCC)cc3)NC(=O)N2)C1 ZINC000067287165 569467179 /nfs/dbraw/zinc/46/71/79/569467179.db2.gz UTOKUDLUBBLBBZ-JXFKEZNVSA-N 0 1 445.516 2.141 50 0 IEAAMN CCOC(=O)C1C(CN2CCC[C@@H](C(=O)OCC)C2)=NC(=O)N[C@H]1c1cccc(F)c1 ZINC000067287237 569467185 /nfs/dbraw/zinc/46/71/85/569467185.db2.gz NCLOXHOSPVNJIO-BEFAXECRSA-N 0 1 433.480 2.272 50 0 IEAAMN CCOC(=O)C1C(CN2CCC3(CC2)OCCO3)=NC(=O)N[C@H]1c1ccc(OCC)cc1 ZINC000067287657 569467196 /nfs/dbraw/zinc/46/71/96/569467196.db2.gz JPKXVOGLBISDTP-FQEVSTJZSA-N 0 1 445.516 2.095 50 0 IEAAMN CCOC(=O)C1CCN(CC2=NC(=O)N[C@H](c3ccccc3OC)C2C(=O)OCC)CC1 ZINC000067287465 569467210 /nfs/dbraw/zinc/46/72/10/569467210.db2.gz AKDRMDAMULOTAC-HXUWFJFHSA-N 0 1 445.516 2.141 50 0 IEAAMN NC(=O)c1ccc(N2C(=O)NC(=O)[C@]3(Cc4ccccc4N4CCCCC[C@H]43)C2=O)cc1 ZINC000008694638 569470109 /nfs/dbraw/zinc/47/01/09/569470109.db2.gz ILUDLRVSWDMYAV-YADARESESA-N 0 1 432.480 2.360 50 0 IEAAMN COc1ccc(CNCc2cccn2-c2nnc(N3CCN(C)CC3)s2)c(OC)c1 ZINC000009265782 569517427 /nfs/dbraw/zinc/51/74/27/569517427.db2.gz AOVPWNXJGAYKEI-UHFFFAOYSA-N 0 1 428.562 2.388 50 0 IEAAMN CCOc1ccc(C(=O)Nc2c(N)nc(SCC(=O)N3CCCCC3)[nH]c2=O)cc1 ZINC000009518163 569543983 /nfs/dbraw/zinc/54/39/83/569543983.db2.gz QFRRMSVNYWZDLC-UHFFFAOYSA-N 0 1 431.518 2.108 50 0 IEAAMN O=C(CSc1nc(-c2ccccc2)n[nH]1)N1CCN(S(=O)(=O)c2ccccc2)CC1 ZINC000009632186 569553987 /nfs/dbraw/zinc/55/39/87/569553987.db2.gz QCFZCTIBBNZYPC-UHFFFAOYSA-N 0 1 443.554 2.097 50 0 IEAAMN Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=O)CNC(=O)c3cccs3)cc2)n1 ZINC000009635333 569554606 /nfs/dbraw/zinc/55/46/06/569554606.db2.gz VNCDRKJJNMEQAS-UHFFFAOYSA-N 0 1 445.526 2.324 50 0 IEAAMN O=C1CCCN1c1ccccc1NS(=O)(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1 ZINC000009953612 569574768 /nfs/dbraw/zinc/57/47/68/569574768.db2.gz LGWUNMZOMPJTPW-UHFFFAOYSA-N 0 1 449.554 2.399 50 0 IEAAMN COc1ccc(S(=O)(=O)N2CCN(C(=O)CN3CCC[C@H]3c3cccs3)CC2)cc1 ZINC000010277216 569580412 /nfs/dbraw/zinc/58/04/12/569580412.db2.gz GPXTXLXSRSMTHO-IBGZPJMESA-N 0 1 449.598 2.427 50 0 IEAAMN O=C(NCCCN1CCN(c2ccccc2)CC1)c1nnc(-c2ccc3c(c2)OCO3)o1 ZINC000009406987 132315843 /nfs/dbraw/zinc/31/58/43/132315843.db2.gz VGPCRDJIZMVHCH-UHFFFAOYSA-N 0 1 435.484 2.407 50 0 IEAAMN CC(=O)N1c2ccc(S(=O)(=O)NCCc3nnc(-c4ccc(F)cc4)[nH]3)cc2C[C@@H]1C ZINC000021942920 519639963 /nfs/dbraw/zinc/63/99/63/519639963.db2.gz XLZATZSNEQMZPP-ZDUSSCGKSA-N 0 1 443.504 2.429 50 0 IEAAMN CCCN1CCN(C(=O)[C@@H]2CCCN(c3ncnc4c3nc3n4CCCCC3)C2)CC1 ZINC000020557005 519856609 /nfs/dbraw/zinc/85/66/09/519856609.db2.gz APEAJXXTAABAQX-GOSISDBHSA-N 0 1 425.581 2.323 50 0 IEAAMN CCN(CC)S(=O)(=O)c1cccc(-c2nn(CN3CCN(C)CC3)c(=S)o2)c1 ZINC000022038612 520817290 /nfs/dbraw/zinc/81/72/90/520817290.db2.gz HDSNVRNUHMNZLS-UHFFFAOYSA-N 0 1 425.580 2.108 50 0 IEAAMN CCOC(=O)c1ccc(N2C(=O)C[C@H](NCc3ccc(N4CCCC4=O)cc3)C2=O)cc1 ZINC000012468417 521481349 /nfs/dbraw/zinc/48/13/49/521481349.db2.gz BEWRQQRVZRIRQU-FQEVSTJZSA-N 0 1 435.480 2.412 50 0 IEAAMN CN(C)S(=O)(=O)c1ccc(C(=O)NC[C@@H](c2ccc3c(c2)OCO3)N2CCCC2)cc1 ZINC000012197322 521978395 /nfs/dbraw/zinc/97/83/95/521978395.db2.gz CBVVFDUDBNGOCH-IBGZPJMESA-N 0 1 445.541 2.233 50 0 IEAAMN COCC(=O)N[C@@H](c1nnc2n1CCN(Cc1ccc(OC)c(C)c1OC)CC2)C(C)C ZINC000020600939 522772057 /nfs/dbraw/zinc/77/20/57/522772057.db2.gz KIHZBHFSLZNSTN-OAQYLSRUSA-N 0 1 445.564 2.122 50 0 IEAAMN COC(=O)C1C(Cn2ccc(C(F)(F)F)n2)=NC(=O)N[C@@H]1c1ccc(OC)c(OC)c1 ZINC000012371252 522891247 /nfs/dbraw/zinc/89/12/47/522891247.db2.gz AXBVQMHZURIHOA-MRXNPFEDSA-N 0 1 440.378 2.400 50 0 IEAAMN COc1cc2c(cc1NS(=O)(=O)c1ccc(Br)cc1)n(C)c(=O)n2C ZINC000020853938 523019625 /nfs/dbraw/zinc/01/96/25/523019625.db2.gz QIJGWAIKWKSIBP-UHFFFAOYSA-N 0 1 426.292 2.449 50 0 IEAAMN COC(=O)[C@H](CCSC)NC(=O)N1CCc2nc[nH]c2[C@H]1c1cccc(OC)c1OC ZINC000020761972 523899476 /nfs/dbraw/zinc/89/94/76/523899476.db2.gz SBXSDULAFLHQOV-MAUKXSAKSA-N 0 1 448.545 2.379 50 0 biogenic IEAAMN COc1ccc(CN2CCc3nnc([C@H](C)NC(=O)C4CCOCC4)n3CC2)cc1C ZINC000020453415 524039825 /nfs/dbraw/zinc/03/98/25/524039825.db2.gz APARKUUHBZFAGP-KRWDZBQOSA-N 0 1 427.549 2.257 50 0 IEAAMN COc1ccc(Cl)cc1NC(=O)C(=O)NC[C@@H](c1ccsc1)N1CCN(C)CC1 ZINC000022766385 524218742 /nfs/dbraw/zinc/21/87/42/524218742.db2.gz MUADVHUQSCGKFL-KRWDZBQOSA-N 0 1 436.965 2.454 50 0 IEAAMN COc1ccc(NC(=O)c2cc(-c3ccc(OC)c(S(N)(=O)=O)c3)n[nH]2)c(OC)c1 ZINC000021806123 524624004 /nfs/dbraw/zinc/62/40/04/524624004.db2.gz KTXLYUDOBFNNHN-UHFFFAOYSA-N 0 1 432.458 2.002 50 0 IEAAMN Cc1ccc(NC(=O)C(=O)NC[C@H](c2ccc3c(c2)OCO3)N2CCN(C)CC2)cc1C ZINC000020614361 525007345 /nfs/dbraw/zinc/00/73/45/525007345.db2.gz MKUBHDNNTZFKGG-HXUWFJFHSA-N 0 1 438.528 2.076 50 0 IEAAMN COc1ccc(S(=O)(=O)NC[C@@H](c2ccsc2)N2CCN(C)CC2)c(OC)c1 ZINC000022767184 525062829 /nfs/dbraw/zinc/06/28/29/525062829.db2.gz DRKDYXXWCJZYCU-KRWDZBQOSA-N 0 1 425.576 2.032 50 0 IEAAMN COc1ccc([C@H](CNC(=O)C(=O)NCc2ccccc2Cl)N2CCN(C)CC2)cc1 ZINC000022795357 525354270 /nfs/dbraw/zinc/35/42/70/525354270.db2.gz MMPTXIFPFVHGOY-NRFANRHFSA-N 0 1 444.963 2.070 50 0 IEAAMN COc1ccc([C@H](CNC(=O)C(=O)Nc2cccc(Cl)c2)N2CCN(C)CC2)cc1 ZINC000022795397 525354761 /nfs/dbraw/zinc/35/47/61/525354761.db2.gz AVRJHUXTGPEQCJ-FQEVSTJZSA-N 0 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0 IEAAMN O=C1N[C@@H](Cc2ccc(O)cc2)C(=O)N2C[C@@H](NCc3nc(-c4ccccc4)cs3)C[C@@H]12 ZINC000014542638 556426214 /nfs/dbraw/zinc/42/62/14/556426214.db2.gz DGENOYKGQFWVBH-CUWPLCDZSA-N 0 1 448.548 2.316 50 0 IEAAMN CN1CCN(CCNc2cnn(CCOc3ccc(Cl)cc3)c(=O)c2Cl)CC1 ZINC000032853553 556431822 /nfs/dbraw/zinc/43/18/22/556431822.db2.gz HOAPGDYOYAYADB-UHFFFAOYSA-N 0 1 426.348 2.288 50 0 IEAAMN COc1ccc(C(=O)Nc2c(N)nc(SCC(=O)Nc3nc(C)cs3)[nH]c2=O)cc1 ZINC000011025551 556434594 /nfs/dbraw/zinc/43/45/94/556434594.db2.gz DDKUFSBPAQGWGI-UHFFFAOYSA-N 0 1 446.514 2.109 50 0 IEAAMN O=C(NC[C@H](c1cccs1)N1CCCC1)c1ccc(S(=O)(=O)N2CCOCC2)cc1 ZINC000013029925 556441837 /nfs/dbraw/zinc/44/18/37/556441837.db2.gz UNGDWZJCVWVBQW-LJQANCHMSA-N 0 1 449.598 2.336 50 0 IEAAMN COc1ccc2ccccc2c1CN1CCc2nnc(CCNC(=O)[C@H]3CCCO3)n2CC1 ZINC000014882428 556454127 /nfs/dbraw/zinc/45/41/27/556454127.db2.gz VPUHAZZCWPXZIO-JOCHJYFZSA-N 0 1 449.555 2.336 50 0 IEAAMN CC[C@H](C)N1C(=O)[C@@H]2[C@H](C1=O)[C@H](Cc1ccc(O)cc1)N[C@]21C(=O)Nc2ccc(F)cc21 ZINC000013573531 556523777 /nfs/dbraw/zinc/52/37/77/556523777.db2.gz AWQDYKVTPRVKJN-XVOHXHPPSA-N 0 1 437.471 2.293 50 0 IEAAMN COc1ccc(Cl)cc1NC(=O)[C@H]1C[C@H](CC(N)=O)N[C@@]12c1cc(C)ccc1NC2=O ZINC000013592458 556530699 /nfs/dbraw/zinc/53/06/99/556530699.db2.gz QAPVSEKWRKZZQZ-QCPUYCGNSA-N 0 1 442.903 2.297 50 0 IEAAMN CCOC(=O)C1C(Cn2nnc(-c3ccccc3)n2)=NC(=O)N[C@@H]1c1ccc(OC)cc1 ZINC000016046236 556580201 /nfs/dbraw/zinc/58/02/01/556580201.db2.gz WHHYLRJLTVENTE-LJQANCHMSA-N 0 1 434.456 2.220 50 0 IEAAMN CCN(CC)[C@@H](CNS(=O)(=O)c1ccc2c(c1)n(C)c(=O)n2C)c1cccc(OC)c1 ZINC000060269809 556600961 /nfs/dbraw/zinc/60/09/61/556600961.db2.gz YPWFOJYQBWSLMP-NRFANRHFSA-N 0 1 446.573 2.247 50 0 IEAAMN COc1ccccc1C(=O)N1CCc2[nH]nc(C(=O)NCc3ccc4c(c3)OCO4)c2C1 ZINC000040426839 556643767 /nfs/dbraw/zinc/64/37/67/556643767.db2.gz YYTUJCGNZLKQAL-UHFFFAOYSA-N 0 1 434.452 2.276 50 0 IEAAMN COc1cc(/C=C2\C(=O)NN(c3ccc(I)cc3)C2=O)ccc1O ZINC000000726003 556683341 /nfs/dbraw/zinc/68/33/41/556683341.db2.gz GNXSNDLGMDCLSZ-MDWZMJQESA-N 0 1 436.205 2.467 50 0 IEAAMN CC(C)CNC(=O)c1ccc(N2CC[NH2+]CC2)c([N-]S(=O)(=O)c2ccc(F)cc2)c1 ZINC000033034303 556716346 /nfs/dbraw/zinc/71/63/46/556716346.db2.gz LVFDOQUSXGQZCL-UHFFFAOYSA-N 0 1 434.537 2.422 50 0 IEAAMN Cc1ccccc1N1CCN([C@H]2CCCN(C(=O)c3ccc(-n4cnnn4)cc3)C2)CC1 ZINC000055341887 556740101 /nfs/dbraw/zinc/74/01/01/556740101.db2.gz RHXMRQNXFVTRMI-QFIPXVFZSA-N 0 1 431.544 2.398 50 0 IEAAMN O=C(c1cnc2ccccn2c1=O)N1CCC[C@H](N2CCN(c3ccc(F)cc3)CC2)C1 ZINC000055384230 556741249 /nfs/dbraw/zinc/74/12/49/556741249.db2.gz KXBXGGHYJWOFCK-FQEVSTJZSA-N 0 1 435.503 2.260 50 0 IEAAMN CCOc1ccc(S(=O)(=O)NCc2ccnc(N3CCN(C)CC3)c2)cc1OCC ZINC000058129227 556759929 /nfs/dbraw/zinc/75/99/29/556759929.db2.gz GKOIEVJLZFHNIW-UHFFFAOYSA-N 0 1 434.562 2.109 50 0 IEAAMN Cc1cc(N2CCN(C)CC2)ccc1NC(=O)C(=O)NCc1cccc(N2CCCC2=O)c1 ZINC000058215763 556772548 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50 0 IEAAMN CCN1CCN(C[C@H](O)COc2ccc(CN(C)Cc3csc(C)n3)cc2OC)CC1 ZINC000019794827 556915893 /nfs/dbraw/zinc/91/58/93/556915893.db2.gz YUVBSICHQKJESN-NRFANRHFSA-N 0 1 448.633 2.469 50 0 IEAAMN COc1ccc(CN(C)Cc2nc(C)cs2)cc1OC[C@@H](O)CN1CCN(C)CC1 ZINC000022919723 557046679 /nfs/dbraw/zinc/04/66/79/557046679.db2.gz SEKMFVMYXWLANN-IBGZPJMESA-N 0 1 434.606 2.079 50 0 IEAAMN CN1CCN(S(=O)(=O)c2ccc(NC3CCN(Cc4ccc(F)cc4)CC3)nc2)CC1 ZINC000048326547 557068742 /nfs/dbraw/zinc/06/87/42/557068742.db2.gz UFYORCGUIVQLFY-UHFFFAOYSA-N 0 1 447.580 2.233 50 0 IEAAMN COC(=O)C(=C(O)C(=O)Nc1ccccc1C(=O)OC)c1cnc2cc(C)c(C)cc2n1 ZINC000025585713 557217545 /nfs/dbraw/zinc/21/75/45/557217545.db2.gz CMTWNIBPNCVQNX-IBGZPJMESA-N 0 1 435.436 2.498 50 0 IEAAMN O=C(CCN1CCN(Cc2cc(=O)n3ccccc3n2)CC1)Nc1cccc(Cl)c1 ZINC000025942288 557230763 /nfs/dbraw/zinc/23/07/63/557230763.db2.gz MDLAYNXXLHNGDJ-UHFFFAOYSA-N 0 1 425.920 2.494 50 0 IEAAMN Cc1ccc(S(=O)(=O)NCCC(=O)Nc2ccc(N3CCN(C)CC3)cc2C)cc1 ZINC000026620092 557245844 /nfs/dbraw/zinc/24/58/44/557245844.db2.gz WVXCLDDQLHWOCZ-UHFFFAOYSA-N 0 1 430.574 2.362 50 0 IEAAMN COc1ccccc1[C@H]1CC(c2c(=O)[nH]c(=O)n(-c3ccccc3C)c2O)=NN1C(C)=O ZINC000101456787 557287094 /nfs/dbraw/zinc/28/70/94/557287094.db2.gz XPEYCKPOSXJPAQ-GOSISDBHSA-N 0 1 434.452 2.246 50 0 IEAAMN COc1ccc(-c2cnn3c2nc(C)cc3C)cc1S(=O)(=O)NCCN1CCCC1 ZINC000033171440 557326667 /nfs/dbraw/zinc/32/66/67/557326667.db2.gz MSRXWALYEOUAQZ-UHFFFAOYSA-N 0 1 429.546 2.396 50 0 IEAAMN COC(=O)C[C@H](c1cc2cccc3c2n(c1=O)CCC3)c1c(O)nc2ccccn2c1=O ZINC000205950935 557389659 /nfs/dbraw/zinc/38/96/59/557389659.db2.gz MACCSCLLUOOBCK-MRXNPFEDSA-N 0 1 431.448 2.356 50 0 IEAAMN CN(C)[C@H](CN1C(=O)c2ccccc2N[C@]12c1ccccc1N(C)C2=O)c1ccccc1 ZINC000105817144 557511095 /nfs/dbraw/zinc/51/10/95/557511095.db2.gz FGTVWQAQBLKOSJ-ZEQKJWHPSA-N 0 1 426.520 2.378 50 0 IEAAMN NC(=O)c1ccc(N2C(=O)NC(=O)[C@@]3(Cc4ccccc4N4CCSC[C@@H]43)C2=O)cc1 ZINC000025185389 557529300 /nfs/dbraw/zinc/52/93/00/557529300.db2.gz DDMCZWSOIGUACF-VGSWGCGISA-N 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ZLOXMSNKPDWMEF-ZIFCJYIRSA-N 0 1 430.574 2.070 50 0 IEAAMN COC(=O)c1ccc(C(=O)OC)c(Nc2nc3ccccc3nc2NS(C)(=O)=O)c1 ZINC000006142869 568845579 /nfs/dbraw/zinc/84/55/79/568845579.db2.gz RNSNRVYLDGDOFR-UHFFFAOYSA-N 0 1 430.442 2.318 50 0 IEAAMN CCOc1ccc(S(=O)(=O)N(CCC(=O)N2CCNCC2)Cc2ccc(F)cc2)cc1 ZINC000015862681 568849010 /nfs/dbraw/zinc/84/90/10/568849010.db2.gz BLXLVQRIZVXBDG-UHFFFAOYSA-N 0 1 449.548 2.237 50 0 IEAAMN COc1ccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@H](CCSC)N[C@@]32c3ccccc3NC2=O)cc1 ZINC000015957463 568860105 /nfs/dbraw/zinc/86/01/05/568860105.db2.gz ALQIGNTUYHXJKW-YWNPBTLJSA-N 0 1 437.521 2.373 50 0 biogenic IEAAMN Cc1cc2c(cc1NC(=O)c1cc(-c3ccc4c(c3)OCO4)n[nH]1)N(C)S(=O)(=O)N2C ZINC000575612487 568879406 /nfs/dbraw/zinc/87/94/06/568879406.db2.gz MSSFMWAYLAWTOH-UHFFFAOYSA-N 0 1 441.469 2.497 50 0 IEAAMN CCN(CC)S(=O)(=O)c1ccc2[nH]cc(C(=O)NCc3ccc(OC)cc3)c(=O)c2c1 ZINC000006296565 568882350 /nfs/dbraw/zinc/88/23/50/568882350.db2.gz ANOMZVRKDBEBIQ-UHFFFAOYSA-N 0 1 443.525 2.497 50 0 IEAAMN COC(=O)Cn1c(=O)oc2cc(S(=O)(=O)Nc3cc(Cl)ccc3OC)ccc21 ZINC000064818757 568965389 /nfs/dbraw/zinc/96/53/89/568965389.db2.gz JYRCXBCLVIWCEV-UHFFFAOYSA-N 0 1 426.834 2.230 50 0 IEAAMN COc1ccc(CCN2C(=O)c3ccc(C(=O)NCCc4cnc[nH]4)cc3C2=O)cc1OC ZINC000036360861 569086639 /nfs/dbraw/zinc/08/66/39/569086639.db2.gz ROJXHEGEJNEUGN-UHFFFAOYSA-N 0 1 448.479 2.238 50 0 IEAAMN C[C@H]1CCCCN1C(=O)c1cc([N-]S(=O)(=O)c2ccccc2)cnc1N1CC[NH2+]CC1 ZINC000065025146 569090457 /nfs/dbraw/zinc/09/04/57/569090457.db2.gz IERISVSRNAQMCC-KRWDZBQOSA-N 0 1 443.573 2.307 50 0 IEAAMN CCCCNC(=O)c1cc([N-]S(=O)(=O)c2ccc(C)cc2)cnc1N1CC[NH2+]CC1 ZINC000065025180 569090475 /nfs/dbraw/zinc/09/04/75/569090475.db2.gz PKGFFRLAPWVGQG-UHFFFAOYSA-N 0 1 431.562 2.130 50 0 IEAAMN O=C(c1cc2c(s1)CC[C@@H](C(=O)N1CCN(C3CCCC3)CC1)C2)N1CCOCC1 ZINC000065272837 569129211 /nfs/dbraw/zinc/12/92/11/569129211.db2.gz HEKGKRQTQKPZQQ-QGZVFWFLSA-N 0 1 431.602 2.412 50 0 IEAAMN CN1CCN(CCNC(=O)Nc2cccc(Cn3cccnc3=O)c2)[C@H](c2ccccc2)C1 ZINC000065529215 569139174 /nfs/dbraw/zinc/13/91/74/569139174.db2.gz VCNVMTWQYLMNPQ-QHCPKHFHSA-N 0 1 446.555 2.402 50 0 IEAAMN CC(=O)NCC[NH2+]C(C)(C)C(=O)Nc1ccc(C)c([N-]S(=O)(=O)c2ccccc2)c1 ZINC000170595923 569141588 /nfs/dbraw/zinc/14/15/88/569141588.db2.gz MPMZBRXNIBZEOO-UHFFFAOYSA-N 0 1 432.546 2.239 50 0 IEAAMN Cc1cccc([C@@H](C)CNC(=O)C(=O)Nc2ccc(OCCN3CCN(C)CC3)cc2)c1 ZINC000089669092 569161084 /nfs/dbraw/zinc/16/10/84/569161084.db2.gz JKJCKHNRCAPAQY-FQEVSTJZSA-N 0 1 438.572 2.480 50 0 IEAAMN CC(=O)Oc1ccc(N2C(=O)[C@@H]3[C@@H]4CCCN4[C@]4(c5ccccc5NC4=O)[C@H]3C2=O)cc1 ZINC000252347004 569183140 /nfs/dbraw/zinc/18/31/40/569183140.db2.gz RDYYNNNAKVQNDY-UECWXEIQSA-N 0 1 431.448 2.043 50 0 IEAAMN CC(=O)Oc1ccc(N2C(=O)[C@@H]3[C@@H]4CCCN4[C@@]4(c5ccccc5NC4=O)[C@H]3C2=O)cc1 ZINC000252347003 569183199 /nfs/dbraw/zinc/18/31/99/569183199.db2.gz RDYYNNNAKVQNDY-SMOZNVCYSA-N 0 1 431.448 2.043 50 0 IEAAMN COc1cc2c(cc1OC)[C@H](c1c([O-])[nH]c(=O)n(-c3ccccc3Cl)c1=O)[NH2+]CC2 ZINC000002137153 569185331 /nfs/dbraw/zinc/18/53/31/569185331.db2.gz ZSWVUCXEKNTKLS-GOSISDBHSA-N 0 1 429.860 2.137 50 0 biogenic IEAAMN Cc1ccc2c(c1)[C@]1(C(=O)N2)[C@@H]2C(=O)N(c3ccc4c(c3)OCCO4)C(=O)[C@H]2[C@@H]2CCCN21 ZINC000252678913 569210600 /nfs/dbraw/zinc/21/06/00/569210600.db2.gz HOIKFIMALMGQNA-DFSVQXFESA-N 0 1 445.475 2.197 50 0 IEAAMN Cc1ccc2c(c1)[C@]1(C(=O)N2)[C@@H]2C(=O)N(c3ccc4c(c3)OCCO4)C(=O)[C@H]2[C@H]2CCCN21 ZINC000252678914 569210688 /nfs/dbraw/zinc/21/06/88/569210688.db2.gz HOIKFIMALMGQNA-OEZVOZRXSA-N 0 1 445.475 2.197 50 0 IEAAMN O=C(N[C@H]1CCCN(c2ccccc2)C1=O)[C@H](Cc1cnc[nH]1)NC(=O)C1CCCCC1 ZINC000253404172 569265155 /nfs/dbraw/zinc/26/51/55/569265155.db2.gz GKEKUCXQXDUGBW-SFTDATJTSA-N 0 1 437.544 2.329 50 0 IEAAMN COc1ccc(CN2CCC(NC(=O)[C@@H]3CCCN(c4ncccn4)C3)CC2)cc1OC ZINC000079493118 569331394 /nfs/dbraw/zinc/33/13/94/569331394.db2.gz NAPXUKBAUHSCGQ-LJQANCHMSA-N 0 1 439.560 2.491 50 0 IEAAMN O=C(CCNS(=O)(=O)c1c(F)cccc1F)NCc1ccnc(-c2ccncc2)c1 ZINC000390826312 569353845 /nfs/dbraw/zinc/35/38/45/569353845.db2.gz HYCCZADDUZDQSY-UHFFFAOYSA-N 0 1 432.452 2.407 50 0 IEAAMN Cc1nnc(NC(=O)CCc2nc(CSc3nc(-c4cccnc4)n[nH]3)no2)s1 ZINC000095481966 569374189 /nfs/dbraw/zinc/37/41/89/569374189.db2.gz WEUCXZVXWHGGOP-UHFFFAOYSA-N 0 1 429.491 2.273 50 0 IEAAMN COC(=O)CCNS(=O)(=O)c1ccc(NS(=O)(=O)c2cccc(C)c2Cl)cc1 ZINC000095995708 569378625 /nfs/dbraw/zinc/37/86/25/569378625.db2.gz KJEFQMAQZMQIOI-UHFFFAOYSA-N 0 1 446.934 2.291 50 0 IEAAMN COC(=O)C[C@H](c1cc2cc(OC)ccc2[nH]c1=O)c1c(O)nc2ccc(C)cn2c1=O ZINC000096115706 569383272 /nfs/dbraw/zinc/38/32/72/569383272.db2.gz CKSGDAYYIXCDKK-OAHLLOKOSA-N 0 1 435.436 2.254 50 0 biogenic IEAAMN O=C(c1cc(-c2ccncc2)[nH]n1)N1CCN(C(=O)c2cncc(Br)c2)CC1 ZINC000096324863 569396182 /nfs/dbraw/zinc/39/61/82/569396182.db2.gz QGDZEMACLCFCJZ-UHFFFAOYSA-N 0 1 441.289 2.227 50 0 IEAAMN COC(=O)C1=C(CN2CCN(c3ccccc3)CC2)NC(=O)N[C@H]1c1cccc(OC)c1 ZINC000057414599 569433961 /nfs/dbraw/zinc/43/39/61/569433961.db2.gz MTOLFLRLXJNOFD-QFIPXVFZSA-N 0 1 436.512 2.298 50 0 IEAAMN COC(=O)C1=C(CN2CCN(C(=O)OC(C)(C)C)CC2)NC(=O)N[C@H]1c1ccccc1 ZINC000057414318 569433989 /nfs/dbraw/zinc/43/39/89/569433989.db2.gz FTWCVNSDTSSARX-SFHVURJKSA-N 0 1 430.505 2.020 50 0 IEAAMN CCOC(=O)C1=C(Cn2cnc3ccsc3c2=O)NC(=O)N[C@@H]1c1ccc(OC)cc1 ZINC000031788394 569457452 /nfs/dbraw/zinc/45/74/52/569457452.db2.gz JQWJPXFYNJAYFT-QGZVFWFLSA-N 0 1 440.481 2.338 50 0 IEAAMN COc1ccc([C@H]2N[C@@H](C(=O)[O-])CS2)cc1C[N@@H+]1C[C@H]2C[C@H](Cn3c(=O)cccc32)C1 ZINC000059408729 569461180 /nfs/dbraw/zinc/46/11/80/569461180.db2.gz MHTNSZSQTDOLMT-JQVVKUFUSA-N 0 1 441.553 2.264 50 0 biogenic IEAAMN CCOC(=O)C1C(CN2CCC3(CC2)OCCO3)=NC(=O)N[C@H]1c1ccc(SC)cc1 ZINC000067286912 569467132 /nfs/dbraw/zinc/46/71/32/569467132.db2.gz ZIXRQNXYQKIFKX-IBGZPJMESA-N 0 1 447.557 2.419 50 0 IEAAMN O=C(Nc1ccc2c(c1)OCCCO2)c1cccc(S(=O)(=O)NCCN2CCCC2)c1 ZINC000008719549 569471443 /nfs/dbraw/zinc/47/14/43/569471443.db2.gz QFIYDVKYLUVVDC-UHFFFAOYSA-N 0 1 445.541 2.474 50 0 IEAAMN CCN1CCN(c2ncc(-c3cc(=O)[nH]c(N4CCc5ccccc5C4)n3)c(C)n2)CC1 ZINC000039383785 569481614 /nfs/dbraw/zinc/48/16/14/569481614.db2.gz CDJUYKGYUSUOTN-UHFFFAOYSA-N 0 1 431.544 2.240 50 0 IEAAMN Cc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)NC[C@@H](c1ccco1)N1CCCC1 ZINC000009337765 569523557 /nfs/dbraw/zinc/52/35/57/569523557.db2.gz AGEQNIMONDNZMJ-FQEVSTJZSA-N 0 1 447.557 2.176 50 0 IEAAMN CN(C(=O)COc1cc(O)c2c(=O)cc(-c3ccccc3)oc2c1)[C@H]1CCS(=O)(=O)C1 ZINC000009435367 569534832 /nfs/dbraw/zinc/53/48/32/569534832.db2.gz FNXYYDFORQUDEQ-HNNXBMFYSA-N 0 1 443.477 2.190 50 0 biogenic IEAAMN CCOc1ccc(NS(=O)(=O)c2cc(NC(=O)CCNC(C)=O)ccc2OC)cc1 ZINC000009441890 569535407 /nfs/dbraw/zinc/53/54/07/569535407.db2.gz OAYKICHTFRUYIA-UHFFFAOYSA-N 0 1 435.502 2.359 50 0 IEAAMN COc1ccccc1NS(=O)(=O)c1ccc(C(=O)NCCC(=O)N2CCCC2)cc1 ZINC000009468009 569538508 /nfs/dbraw/zinc/53/85/08/569538508.db2.gz LRMALLBXCXPOKL-UHFFFAOYSA-N 0 1 431.514 2.238 50 0 IEAAMN COc1ccc(C(=O)Nc2c(N)nc(SCC(=O)Nc3ccccc3)[nH]c2=O)cc1 ZINC000009518111 569543923 /nfs/dbraw/zinc/54/39/23/569543923.db2.gz TZRBFHBUXDPLFP-UHFFFAOYSA-N 0 1 425.470 2.344 50 0 IEAAMN CS(=O)(=O)Nc1ccccc1C(=O)OCC(=O)Nc1ccc2c(c1)OC(F)(F)O2 ZINC000010265553 569579993 /nfs/dbraw/zinc/57/99/93/569579993.db2.gz KXIPDLGSPXELLU-UHFFFAOYSA-N 0 1 428.369 2.175 50 0 IEAAMN