smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=C(CC[C@@H]1N=C2c3ccccc3NC(=S)N2C1=O)N1CCN(c2ccccn2)CC1 ZINC000002966825 132259684 /nfs/dbraw/zinc/25/96/84/132259684.db2.gz WRSGSFVDJRVKAI-KRWDZBQOSA-N 0 1 434.525 1.878 50 0 IDAAMN Cc1c(C)n2c(nc3c2c(=O)[nH]c(=O)n3C)n1CCN1CCN(c2ccc(F)cc2)CC1 ZINC000010233905 132335099 /nfs/dbraw/zinc/33/50/99/132335099.db2.gz PMQDGXVXKRYGGW-UHFFFAOYSA-N 0 1 439.495 1.254 50 0 IDAAMN CC(=O)Nc1ccc(NC(=O)C(=O)NC[C@H](c2ccsc2)N2CCN(C)CC2)cc1 ZINC000022766436 519721361 /nfs/dbraw/zinc/72/13/61/519721361.db2.gz VUIFUICDCZLKHT-LJQANCHMSA-N 0 1 429.546 1.750 50 0 IDAAMN CC(C)[C@@H](NS(=O)(=O)c1cccs1)C(=O)Nc1ccc(N2CCN(C)CC2)nc1 ZINC000022509240 519799414 /nfs/dbraw/zinc/79/94/14/519799414.db2.gz BCJYJZUTUBSWQN-GOSISDBHSA-N 0 1 437.591 1.837 50 0 IDAAMN CCOC(=O)CCNC(=O)N1CCC[C@@H](N2CCN(Cc3ccc4c(c3)OCO4)CC2)C1 ZINC000023359618 520685005 /nfs/dbraw/zinc/68/50/05/520685005.db2.gz RUNIQZJXGFIVCF-LJQANCHMSA-N 0 1 446.548 1.660 50 0 IDAAMN CCN1CCN(Cc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2c(F)cccc2Cl)CC1 ZINC000020512884 521690054 /nfs/dbraw/zinc/69/00/54/521690054.db2.gz FXBUZNPVUFNIJU-UHFFFAOYSA-N 0 1 448.930 1.412 50 0 IDAAMN CCN1CCN([C@@H](CNS(=O)(=O)c2ccc(OC)c(OC)c2)c2cccnc2)CC1 ZINC000022784431 521692681 /nfs/dbraw/zinc/69/26/81/521692681.db2.gz LGEWAZWXXKVYEK-IBGZPJMESA-N 0 1 434.562 1.756 50 0 IDAAMN CCN1CCN([C@H](CNC(=O)C(=O)NCc2ccccc2Cl)c2cccnc2)CC1 ZINC000022784411 521694493 /nfs/dbraw/zinc/69/44/93/521694493.db2.gz FOKDZJFLIAONSS-HXUWFJFHSA-N 0 1 429.952 1.846 50 0 IDAAMN COC(=O)C1CCN(C[C@H](O)COc2ccc(CN(C)Cc3nccn3C)cc2)CC1 ZINC000012315939 522914966 /nfs/dbraw/zinc/91/49/66/522914966.db2.gz OMGUJVGLPZHXFY-FQEVSTJZSA-N 0 1 430.549 1.677 50 0 IDAAMN COC(=O)CC[C@H](NC(=O)N1CCc2nc[nH]c2[C@H]1c1ccc(F)cc1F)C(=O)OC ZINC000020745885 523118355 /nfs/dbraw/zinc/11/83/55/523118355.db2.gz DSYUJWZJRZLQML-MAUKXSAKSA-N 0 1 436.415 1.840 50 0 IDAAMN COCCCN1C(=O)[C@@H]2[C@H](C1=O)[C@H](Cc1ccc(O)cc1)N[C@@]21C(=O)Nc2ccccc21 ZINC000020566865 523293012 /nfs/dbraw/zinc/29/30/12/523293012.db2.gz NKZXHBWKHXAHSY-CMCWBKRRSA-N 0 1 435.480 1.392 50 0 IDAAMN CN1CCN([C@@H](CNC(=O)C(=O)NCCc2ccccc2)c2ccc3c(c2)OCO3)CC1 ZINC000022851273 523917215 /nfs/dbraw/zinc/91/72/15/523917215.db2.gz ICOAOIUDBLOQDC-FQEVSTJZSA-N 0 1 438.528 1.179 50 0 IDAAMN CN1CCN([C@@H](CNC(=O)C(=O)Nc2ccc3c(c2)OCO3)c2ccc(F)cc2)CC1 ZINC000022796250 523917587 /nfs/dbraw/zinc/91/75/87/523917587.db2.gz XCJOKNRAVYGAPC-SFHVURJKSA-N 0 1 428.464 1.598 50 0 IDAAMN CN1CCN([C@H](CNC(=O)C(=O)Nc2ccc(F)cc2F)c2ccc3c(c2)OCO3)CC1 ZINC000020614289 523919382 /nfs/dbraw/zinc/91/93/82/523919382.db2.gz YEBUEAKROUXQJU-GOSISDBHSA-N 0 1 446.454 1.737 50 0 IDAAMN CN1CCN([C@H](CNC(=O)C(=O)Nc2ccc3c(c2)OCCO3)c2ccsc2)CC1 ZINC000022766219 523919946 /nfs/dbraw/zinc/91/99/46/523919946.db2.gz CUUMNMBYCNAAQF-QGZVFWFLSA-N 0 1 430.530 1.563 50 0 IDAAMN CN1CCN([C@H](CNC(=O)C(=O)NCc2ccc3c(c2)OCO3)c2ccsc2)CC1 ZINC000022766234 523920638 /nfs/dbraw/zinc/92/06/38/523920638.db2.gz FSSIIVVMBPFGEP-QGZVFWFLSA-N 0 1 430.530 1.198 50 0 IDAAMN Cc1ccc(CNC(=O)C(=O)NC[C@@H](c2ccc3c(c2)OCO3)N2CCN(C)CC2)cc1 ZINC000022797170 524490825 /nfs/dbraw/zinc/49/08/25/524490825.db2.gz QTGHIIINIARRPK-FQEVSTJZSA-N 0 1 438.528 1.445 50 0 IDAAMN COc1ccccc1NC(=O)C(=O)NC[C@@H](c1ccc2c(c1)OCO2)N1CCN(C)CC1 ZINC000020614343 524582464 /nfs/dbraw/zinc/58/24/64/524582464.db2.gz KKHZJOVRNUMQFU-SFHVURJKSA-N 0 1 440.500 1.467 50 0 IDAAMN COc1ccc(OC)c(NC(=O)C(=O)NC[C@H](c2ccsc2)N2CCN(C)CC2)c1 ZINC000022766154 524845766 /nfs/dbraw/zinc/84/57/66/524845766.db2.gz HYCXSWXRFOHZNW-GOSISDBHSA-N 0 1 432.546 1.809 50 0 IDAAMN Cc1ccccc1CNC(=O)C(=O)NC[C@H](c1ccc2c(c1)OCO2)N1CCN(C)CC1 ZINC000022851281 525149205 /nfs/dbraw/zinc/14/92/05/525149205.db2.gz OWYJKLNYEVWGDT-HXUWFJFHSA-N 0 1 438.528 1.445 50 0 IDAAMN COc1ccc([C@H](CNC(=O)C(=O)Nc2ccc3c(c2)OCO3)N2CCN(C)CC2)cc1 ZINC000022795508 525354781 /nfs/dbraw/zinc/35/47/81/525354781.db2.gz WNDXJHFBBBZHBW-IBGZPJMESA-N 0 1 440.500 1.467 50 0 IDAAMN COc1cccc(CN2CCc3nnc(CCNC(=O)[C@H]4CCCO4)n3CC2)c1OC ZINC000020999590 525953279 /nfs/dbraw/zinc/95/32/79/525953279.db2.gz VYHODTPFZVIISE-GOSISDBHSA-N 0 1 429.521 1.191 50 0 IDAAMN COc1cccc(NC(=O)C(=O)NC[C@H](c2ccc3c(c2)OCO3)N2CCN(C)CC2)c1 ZINC000020614310 526167243 /nfs/dbraw/zinc/16/72/43/526167243.db2.gz UXUIEOPNGYBGJG-LJQANCHMSA-N 0 1 440.500 1.467 50 0 IDAAMN O[C@H](COCc1ccc2c(c1)OCO2)CN1CCN(Cc2ccc3c(c2)OCO3)CC1 ZINC000022030646 526286016 /nfs/dbraw/zinc/28/60/16/526286016.db2.gz OVXQRVYYDKJFQZ-IBGZPJMESA-N 0 1 428.485 1.839 50 0 IDAAMN O=C(NCc1n[nH]c(=O)[n-]1)[C@@H]1CCC[N@H+](C2CCN(c3nc4ccccc4o3)CC2)C1 ZINC000091416426 526816080 /nfs/dbraw/zinc/81/60/80/526816080.db2.gz JYGFTUIGFWAOQT-CQSZACIVSA-N 0 1 425.493 1.236 50 0 IDAAMN NC(=O)C1CCN(C(=O)C[C@H]2C(=O)NCCN2CC(c2ccccc2)c2ccccc2)CC1 ZINC000012459053 526854913 /nfs/dbraw/zinc/85/49/13/526854913.db2.gz HUPOOSLLFQWLPD-QHCPKHFHSA-N 0 1 448.567 1.733 50 0 IDAAMN O=C1N[C@@H](Cc2ccc(O)cc2)C(=O)N2C[C@@H](NCc3cnn(-c4ccccc4F)c3)C[C@@H]12 ZINC000014754525 527083017 /nfs/dbraw/zinc/08/30/17/527083017.db2.gz YIZVUFZBSIZZBF-XJABCFGWSA-N 0 1 449.486 1.517 50 0 IDAAMN CCN1CCN(c2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2cccc3ccccc32)CC1 ZINC000001127287 555641975 /nfs/dbraw/zinc/64/19/75/555641975.db2.gz DMRQMBCUMCFAAS-UHFFFAOYSA-N 0 1 432.528 1.777 50 0 IDAAMN CCOC(=O)COc1c(I)cc(/C=C2\NC(=O)NC2=O)cc1OC ZINC000002992591 555875508 /nfs/dbraw/zinc/87/55/08/555875508.db2.gz DRESWGYYJKKFQP-YHYXMXQVSA-N 0 1 446.197 1.422 50 0 IDAAMN COCCC(=O)N1CCC(Oc2ccc(C(=O)NCCN3CCC[C@@H](O)C3)cc2)CC1 ZINC000012024440 556387469 /nfs/dbraw/zinc/38/74/69/556387469.db2.gz IHWZYXFYBLVLFE-LJQANCHMSA-N 0 1 433.549 1.279 50 0 IDAAMN O=C(CCCn1nnnc1CN1CCOCC1)N1CCCN(Cc2cccs2)CC1 ZINC000014968711 556466530 /nfs/dbraw/zinc/46/65/30/556466530.db2.gz LYFIESJYDXCPDS-UHFFFAOYSA-N 0 1 433.582 1.082 50 0 IDAAMN COc1cc(=O)n2c(c1C(=O)NCc1ccco1)CCN([C@@H](C)CCn1cccn1)CC2 ZINC000014986921 556472950 /nfs/dbraw/zinc/47/29/50/556472950.db2.gz BOTDTDJRPICBFD-KRWDZBQOSA-N 0 1 439.516 1.913 50 0 IDAAMN Cc1nc(CC(=O)NC[C@@H]2Cc3cccc(-c4ccc(S(C)(=O)=O)cc4)c3O2)n[nH]1 ZINC000014990392 556474746 /nfs/dbraw/zinc/47/47/46/556474746.db2.gz GLBAXWLLMWJBQM-INIZCTEOSA-N 0 1 426.498 1.846 50 0 IDAAMN COC(=O)[C@H](CCSC)NCc1c(C(=O)N2CCCN(C)CC2)nc2sccn12 ZINC000015067678 556493925 /nfs/dbraw/zinc/49/39/25/556493925.db2.gz LLNSTCIWHPGZRK-AWEZNQCLSA-N 0 1 439.607 1.558 50 0 IDAAMN CS(=O)(=O)N1CCC(C2CCN([C@@H]3CC(=O)N(Cc4ccccc4)C3=O)CC2)CC1 ZINC000015080485 556501133 /nfs/dbraw/zinc/50/11/33/556501133.db2.gz JZRYVFKQEBEEFQ-HXUWFJFHSA-N 0 1 433.574 1.698 50 0 IDAAMN COc1ccc(S(N)(=O)=O)cc1C(=O)NCCCN1CCN(c2ccccc2)CC1 ZINC000031239777 556520849 /nfs/dbraw/zinc/52/08/49/556520849.db2.gz WHJSTTOOMUXKBB-UHFFFAOYSA-N 0 1 432.546 1.285 50 0 IDAAMN COCCN1C(=O)[C@@H]2[C@H](C1=O)[C@H](Cc1ccccc1)N[C@@]21C(=O)Nc2c1cccc2Cl ZINC000013572642 556523228 /nfs/dbraw/zinc/52/32/28/556523228.db2.gz PBHPEXDLKNNCAD-DDOIHHOZSA-N 0 1 439.899 1.950 50 0 IDAAMN CSCC[C@@H]1N[C@@]2(C(=O)Nc3c2cccc3Cl)[C@H]2C(=O)N(C[C@@H]3CCCO3)C(=O)[C@@H]12 ZINC000015973371 556570030 /nfs/dbraw/zinc/57/00/30/556570030.db2.gz RHYOENXZKCWYKI-RMNDMBTGSA-N 0 1 449.960 1.993 50 0 IDAAMN COCCN1C(=O)[C@@H]2[C@H](C1=O)[C@@H](Cc1ccc(O)cc1)N[C@]21C(=O)Nc2c1cc(C)cc2C ZINC000016024525 556575992 /nfs/dbraw/zinc/57/59/92/556575992.db2.gz AFTUVLJUYFUBFM-PUFAWVJESA-N 0 1 449.507 1.619 50 0 IDAAMN Cc1ccc(NC(=O)c2nnc(CSCC(=O)NCCN3CCN(C)CC3)s2)cc1 ZINC000032987103 556606963 /nfs/dbraw/zinc/60/69/63/556606963.db2.gz WUUNMFBSUVFTPF-UHFFFAOYSA-N 0 1 448.618 1.696 50 0 IDAAMN Cc1cccn2c(=O)c3c(nc12)N1CCc2ccccc2[C@@H]1[C@@]1(C3)C(=O)NC(=O)N(C)C1=O ZINC000017027411 556653535 /nfs/dbraw/zinc/65/35/35/556653535.db2.gz CSZIBGKKHPBELW-OSPHWJPCSA-N 0 1 443.463 1.357 50 0 IDAAMN COc1cccc(NS(=O)(=O)c2cc(N3C(=O)CCS3(=O)=O)ccc2OC)c1 ZINC000011858340 556663776 /nfs/dbraw/zinc/66/37/76/556663776.db2.gz KVSALPTVCXWKTI-UHFFFAOYSA-N 0 1 426.472 1.571 50 0 IDAAMN COc1ccc(N2C(=O)CCS2(=O)=O)cc1S(=O)(=O)Nc1cccc(C(C)=O)c1 ZINC000011858354 556663899 /nfs/dbraw/zinc/66/38/99/556663899.db2.gz LZOOLIOROLDZFG-UHFFFAOYSA-N 0 1 438.483 1.765 50 0 IDAAMN O=C(NC[C@@H]1CCCO1)c1ccc(N2CC[NH2+]CC2)c([N-]S(=O)(=O)c2ccccc2)c1 ZINC000033033670 556714486 /nfs/dbraw/zinc/71/44/86/556714486.db2.gz YGJPTTMLVAPLOJ-SFHVURJKSA-N 0 1 444.557 1.806 50 0 IDAAMN COC(=O)c1ccccc1NC(=O)C[C@@H](C[N@H+]1CCCN(c2ncccn2)CC1)C(=O)[O-] ZINC000061721596 556730652 /nfs/dbraw/zinc/73/06/52/556730652.db2.gz IZRAXIVZIHNTQZ-INIZCTEOSA-N 0 1 441.488 1.505 50 0 IDAAMN COc1ccc(OC)c(NC(=O)N2CCN(c3nc(C)cc(N4CCOCC4)n3)CC2)c1 ZINC000065362994 556834720 /nfs/dbraw/zinc/83/47/20/556834720.db2.gz LUELACNPXGLFCL-UHFFFAOYSA-N 0 1 442.520 1.993 50 0 IDAAMN O=C(CN1CCCC1=O)N1CCC[C@@H](N2CCN(Cc3ccc4c(c3)OCO4)CC2)C1 ZINC000019744377 556890504 /nfs/dbraw/zinc/89/05/04/556890504.db2.gz VQCDBWGWDAVEQC-LJQANCHMSA-N 0 1 428.533 1.146 50 0 IDAAMN CCN1CCN(CC(=O)N2CCNC(=O)[C@@H]2CC(=O)Nc2cccc3ccccc32)CC1 ZINC000019821063 556924196 /nfs/dbraw/zinc/92/41/96/556924196.db2.gz WHPHGNMQACCPSN-NRFANRHFSA-N 0 1 437.544 1.133 50 0 IDAAMN CCN(CC)S(=O)(=O)c1ccc(N2CCN(CC)CC2)c(NC(=O)c2cnccn2)c1 ZINC000023228886 557075256 /nfs/dbraw/zinc/07/52/56/557075256.db2.gz YWESPAMKZLKFAD-UHFFFAOYSA-N 0 1 446.577 1.901 50 0 IDAAMN COc1cccc(N2CCN(CC(=O)NCC3(N4CCOCC4)CCCCC3)CC2)c1 ZINC000023652899 557103111 /nfs/dbraw/zinc/10/31/11/557103111.db2.gz ASFVAXRNEWMYCC-UHFFFAOYSA-N 0 1 430.593 1.969 50 0 IDAAMN CC(C)CN1CCO[C@@H](CSc2ccc(S(=O)(=O)N3CCN(C)CC3)cn2)C1 ZINC000023701739 557107854 /nfs/dbraw/zinc/10/78/54/557107854.db2.gz TWKXAILBHAGNNW-QGZVFWFLSA-N 0 1 428.624 1.467 50 0 IDAAMN COc1ccc(-c2n[nH]c(SCC(=O)NN3C(=O)NC4(CCCCC4)C3=O)n2)cc1 ZINC000023805777 557117424 /nfs/dbraw/zinc/11/74/24/557117424.db2.gz RQCQWVHWQVEBBU-UHFFFAOYSA-N 0 1 430.490 1.858 50 0 IDAAMN COc1ccc([C@@H]2CC(c3c(=O)[nH]c(=O)n(-c4ccccc4OC)c3O)=NN2)cc1OC ZINC000101762778 557297591 /nfs/dbraw/zinc/29/75/91/557297591.db2.gz SACUNEWZUZJXBO-ZDUSSCGKSA-N 0 1 438.440 1.696 50 0 IDAAMN COC(=O)C[C@@H](c1ccc2c(c1)n(C)c(=O)n2C)c1c(O)nc2ccc(Cl)cn2c1=O ZINC000205969959 557395974 /nfs/dbraw/zinc/39/59/74/557395974.db2.gz UWBDIGJMIUEXDE-ZDUSSCGKSA-N 0 1 442.859 1.939 50 0 IDAAMN Cc1[nH]n(-c2ccccc2)c(=O)c1[C@]1(C(F)(F)F)C(=O)Nc2c1c(=O)n(C)c(=O)n2C ZINC000104041727 557449546 /nfs/dbraw/zinc/44/95/46/557449546.db2.gz SFXHUNBJRGFEOB-GOSISDBHSA-N 0 1 435.362 1.084 50 0 IDAAMN CCOC(=O)[C@H]1CCCN([C@H](C)C(=O)N2CCN(S(=O)(=O)c3ccccc3)CC2)C1 ZINC000104215872 557452902 /nfs/dbraw/zinc/45/29/02/557452902.db2.gz JVCFOTLYRLWUKM-MSOLQXFVSA-N 0 1 437.562 1.183 50 0 IDAAMN COc1ccc(Cl)cc1S(=O)(=O)N(CCC(=O)N1CCNCC1)C[C@H]1CCCO1 ZINC000045944366 557553125 /nfs/dbraw/zinc/55/31/25/557553125.db2.gz SAWXIIOEXFXVFY-MRXNPFEDSA-N 0 1 445.969 1.340 50 0 IDAAMN CC(C)Cc1ccc(S(=O)(=O)N(CCC(=O)N2CCNCC2)C[C@H]2CCCO2)cc1 ZINC000045944371 557553191 /nfs/dbraw/zinc/55/31/91/557553191.db2.gz XGLOKVZVTDHMJU-HXUWFJFHSA-N 0 1 437.606 1.877 50 0 IDAAMN COc1ccc(OC)c(S(=O)(=O)N(CC(=O)N2CCNCC2)C2CCCCCC2)c1 ZINC000045974202 557556332 /nfs/dbraw/zinc/55/63/32/557556332.db2.gz NTOPNLFCCSFVFH-UHFFFAOYSA-N 0 1 439.578 1.849 50 0 IDAAMN CCOC(=O)C1C(CN2CCN(C(=O)OCC)CC2)=NC(=O)N[C@H]1c1ccc(OC)cc1 ZINC000018708841 557855635 /nfs/dbraw/zinc/85/56/35/557855635.db2.gz LXNYAPRHCRWOLZ-IBGZPJMESA-N 0 1 446.504 1.640 50 0 IDAAMN CCN1CCN(Cc2nc3c(c(=O)[nH]c(=O)n3C)n2Cc2c(F)cccc2Cl)CC1 ZINC000019624606 560094173 /nfs/dbraw/zinc/09/41/73/560094173.db2.gz WZUBMARCOGTQAG-UHFFFAOYSA-N 0 1 434.903 1.402 50 0 biogenic,in-vitro IDAAMN COc1cc(=O)n2c(c1C(=O)N1CCN(C)CC1)CCN(Cc1sccc1C)CC2 ZINC000299757389 568755555 /nfs/dbraw/zinc/75/55/55/568755555.db2.gz IZEBEGXMSCEROY-UHFFFAOYSA-N 0 1 430.574 1.673 50 0 IDAAMN COc1ccc([C@H](CC(=O)N[C@@H]2CCOC2=O)c2c(O)cc(C)oc2=O)c(OC)c1OC ZINC000263585713 568759053 /nfs/dbraw/zinc/75/90/53/568759053.db2.gz LOHDEIJWLQIHAE-UONOGXRCSA-N 0 1 447.440 1.633 50 0 biogenic IDAAMN COc1ccc(CN2CCN(C)CC2)cc1NC(=O)c1[nH]c(C)c(S(N)(=O)=O)c1C ZINC000084007962 568789691 /nfs/dbraw/zinc/78/96/91/568789691.db2.gz JOEDXJWCOQQKKU-UHFFFAOYSA-N 0 1 435.550 1.287 50 0 IDAAMN COc1ccccc1C1=Nc2ccc(S(=O)(=O)N3CCOCC3)cc2S(=O)(=O)N1 ZINC000015682408 568807341 /nfs/dbraw/zinc/80/73/41/568807341.db2.gz OMFFLALBBRRRJL-UHFFFAOYSA-N 0 1 437.499 1.086 50 0 IDAAMN Cc1cc2n(n1)CCC(=O)N2[C@H](C)C(=O)NCCCN1CCN(c2ccc(F)cc2)CC1 ZINC000015728609 568813013 /nfs/dbraw/zinc/81/30/13/568813013.db2.gz HELLOQBFJPMCJJ-GOSISDBHSA-N 0 1 442.539 1.784 50 0 IDAAMN O=C1Nc2ccccc2[C@]12N[C@@H](Cc1ccccc1)[C@@H]1C(=O)N(C[C@@H]3CCCO3)C(=O)[C@@H]12 ZINC000016026499 568864496 /nfs/dbraw/zinc/86/44/96/568864496.db2.gz QWTPFGWYUWQUJX-BYPPRKSQSA-N 0 1 431.492 1.829 50 0 biogenic IDAAMN CCN1CCN(c2nc3c(c(=O)[nH]c(=O)n3C)n2Cc2ccc(Br)cc2)CC1 ZINC000006194041 568876647 /nfs/dbraw/zinc/87/66/47/568876647.db2.gz CXQIGSXJHOOMHL-UHFFFAOYSA-N 0 1 447.337 1.376 50 0 IDAAMN COCCN(C(=O)CN1C[C@H](C)C[C@@H](C)C1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O ZINC000016475104 568908836 /nfs/dbraw/zinc/90/88/36/568908836.db2.gz NIDZFJWELBEIGY-IAGOWNOFSA-N 0 1 443.548 1.124 50 0 IDAAMN CCOCCn1c(N2CCN(Cc3cccc(C)c3)CC2)nc2c1c(=O)[nH]c(=O)n2C ZINC000004316559 568939835 /nfs/dbraw/zinc/93/98/35/568939835.db2.gz XDARRFGABGRLIF-UHFFFAOYSA-N 0 1 426.521 1.090 50 0 IDAAMN COC(=O)CC[C@@H](NC(=O)N1CCc2nc[nH]c2[C@@H]1c1cccc(OC)c1)C(=O)OC ZINC000036593425 569121255 /nfs/dbraw/zinc/12/12/55/569121255.db2.gz GJWFEFWVJNGEPG-APWZRJJASA-N 0 1 430.461 1.570 50 0 IDAAMN Cc1c2ccc([O-])cc2oc(=O)c1CC(=O)NCC[N@@H+]1C[C@H]2C[C@@H](C1)c1cccc(=O)n1C2 ZINC000524732237 569126838 /nfs/dbraw/zinc/12/68/38/569126838.db2.gz RDJLNTNYJQEVSE-SJORKVTESA-N 0 1 449.507 1.747 50 0 biogenic IDAAMN Cc1c2ccc([O-])cc2oc(=O)c1CC(=O)NCC[N@H+]1C[C@H]2C[C@@H](C1)c1cccc(=O)n1C2 ZINC000524732237 569126840 /nfs/dbraw/zinc/12/68/40/569126840.db2.gz RDJLNTNYJQEVSE-SJORKVTESA-N 0 1 449.507 1.747 50 0 biogenic IDAAMN CCCN1CCN(C(=O)[C@H]2CCc3nc(N4CCN(C(=O)CC)CC4)sc3C2)CC1 ZINC000065273781 569128264 /nfs/dbraw/zinc/12/82/64/569128264.db2.gz GELHAIVKADVLBF-KRWDZBQOSA-N 0 1 433.622 1.861 50 0 IDAAMN Cc1cc(N2CCOCC2)nc(N2CCN(S(=O)(=O)c3ccc(C)c(C)c3)CC2)n1 ZINC000017053068 569172065 /nfs/dbraw/zinc/17/20/65/569172065.db2.gz UDJDSRMUNNSABW-UHFFFAOYSA-N 0 1 431.562 1.749 50 0 IDAAMN CC(C)(C)OC[C@H](O)CN1CCN(CCNS(=O)(=O)c2ccc3ccccc3c2)CC1 ZINC000252494251 569187816 /nfs/dbraw/zinc/18/78/16/569187816.db2.gz NPQNYDMRINPOHT-OAQYLSRUSA-N 0 1 449.617 1.912 50 0 IDAAMN O=C(c1cccc(S(=O)(=O)N2CCCCCC2)c1)N1CCC[C@H](c2nc(=O)[nH][nH]2)C1 ZINC000253410480 569265769 /nfs/dbraw/zinc/26/57/69/569265769.db2.gz CBWGGRBKSYSXSN-INIZCTEOSA-N 0 1 433.534 1.683 50 0 IDAAMN CC(=O)Nc1ccc(S(=O)(=O)[C@H]2CS(=O)(=O)C[C@@H]2NC2CCCCCC2)cc1 ZINC000013375889 569315215 /nfs/dbraw/zinc/31/52/15/569315215.db2.gz CEGINCNJRQNKAQ-OALUTQOASA-N 0 1 428.576 1.897 50 0 IDAAMN COC(=O)C[C@@H](c1cc2cc3c(cc2[nH]c1=O)OCCO3)c1c(O)nc2ccccn2c1=O ZINC000096114160 569382767 /nfs/dbraw/zinc/38/27/67/569382767.db2.gz PVGWXARWPLDWAJ-ZDUSSCGKSA-N 0 1 449.419 1.708 50 0 biogenic IDAAMN COC(=O)/C=C\c1cc(OC)c(OC)c(S(=O)(=O)Nc2ccc(-n3cnnn3)cc2)c1 ZINC000096134023 569385837 /nfs/dbraw/zinc/38/58/37/569385837.db2.gz PRAOSULDGYCSGA-WTKPLQERSA-N 0 1 445.457 1.667 50 0 IDAAMN COc1cn(CC(=O)N2CCN(c3ccccn3)CC2)c(CN2CCCCCC2)cc1=O ZINC000096224236 569387281 /nfs/dbraw/zinc/38/72/81/569387281.db2.gz DFNWSGZMLIVVMS-UHFFFAOYSA-N 0 1 439.560 1.977 50 0 IDAAMN CCc1nc2cc(N3CCC[C@@H](C(=O)NCCN4CCN(C)CC4)C3)cnc2nc1CC ZINC000096387361 569398897 /nfs/dbraw/zinc/39/88/97/569398897.db2.gz ZPWULXRHFTZFDU-GOSISDBHSA-N 0 1 439.608 1.730 50 0 IDAAMN COc1ccc([C@H]2CC(=O)Nc3nc(N4CCN(C)CC4)[nH]c(=O)c32)c(OC)c1OC ZINC000670416124 569403137 /nfs/dbraw/zinc/40/31/37/569403137.db2.gz OGKNMGDZVLYJOO-CYBMUJFWSA-N 0 1 429.477 1.434 50 0 IDAAMN Cn1c2c(nc1N1CCN(Cc3ccccc3)CC1)n(C)c(=O)n(Cc1ccccc1)c2=O ZINC000056966681 569428624 /nfs/dbraw/zinc/42/86/24/569428624.db2.gz GQJMGRUOVCNKIF-UHFFFAOYSA-N 0 1 444.539 1.804 50 0 IDAAMN NS(=O)(=O)c1ccc(CCn2c(=O)c3cc(N4CCOCC4)ccc3[nH]c2=S)cc1 ZINC000002976013 569433513 /nfs/dbraw/zinc/43/35/13/569433513.db2.gz NFBNCEKKCQUGSP-UHFFFAOYSA-N 0 1 446.554 1.786 50 0 IDAAMN CCOC(=O)C1C(CN2CCC(C(N)=O)CC2)=NC(=O)N[C@@H]1c1ccccc1OCC ZINC000057415826 569434217 /nfs/dbraw/zinc/43/42/17/569434217.db2.gz ROWBZNWQXMJMCU-LJQANCHMSA-N 0 1 430.505 1.454 50 0 IDAAMN CN(C(=O)C(=O)c1cn(CC(=O)N2CCOCC2)c2ccccc12)C1CCN(C)CC1 ZINC000004272224 569461722 /nfs/dbraw/zinc/46/17/22/569461722.db2.gz RFEJRVBQCUVQSN-UHFFFAOYSA-N 0 1 426.517 1.235 50 0 IDAAMN CCOC(=O)N1CCN(CC2=C(C(=O)OC)[C@@H](c3cccc(OC)c3)NC(=O)N2)CC1 ZINC000067287829 569467244 /nfs/dbraw/zinc/46/72/44/569467244.db2.gz HQSQIMYTESYVCX-GOSISDBHSA-N 0 1 432.477 1.250 50 0 IDAAMN CCOC(=O)N1CCN(CC2=NC(=O)N[C@@H](c3ccccc3OCC)C2C(=O)OC)CC1 ZINC000067287907 569467353 /nfs/dbraw/zinc/46/73/53/569467353.db2.gz BACHNVMGBUOAAW-IBGZPJMESA-N 0 1 446.504 1.640 50 0 IDAAMN COCCN1C(=O)[C@@H]2[C@H](C1=O)[C@@H](Cc1c[nH]c3ccccc13)N[C@@]21C(=O)Nc2ccccc21 ZINC000008791729 569476272 /nfs/dbraw/zinc/47/62/72/569476272.db2.gz WDTCIIAPTUSGIT-NAZDKBRTSA-N 0 1 444.491 1.777 50 0 biogenic IDAAMN Nc1ccc(C(=O)NCCCN2CCN(CCCNC(=O)c3ccc(N)cc3)CC2)cc1 ZINC000039931191 569481980 /nfs/dbraw/zinc/48/19/80/569481980.db2.gz NZRUGNUHZMVZTM-UHFFFAOYSA-N 0 1 438.576 1.409 50 0 IDAAMN CCOC(=O)C1C(COC(=O)Cc2c(C)n[nH]c2C)=NC(=O)N[C@H]1c1ccc(OC)cc1 ZINC000008966136 569491660 /nfs/dbraw/zinc/49/16/60/569491660.db2.gz LJHKJQBXPIEKOI-FQEVSTJZSA-N 0 1 442.472 1.992 50 0 IDAAMN COC(=O)C[C@H](NC(=O)N1CCc2nc[nH]c2[C@H]1c1ccc(F)c(Cl)c1)C(=O)OC ZINC000040287129 569498210 /nfs/dbraw/zinc/49/82/10/569498210.db2.gz ACGIWFHPSBPDMT-WMLDXEAASA-N 0 1 438.843 1.964 50 0 IDAAMN COCCCNC(=O)c1c[nH]c2ccc(S(=O)(=O)N3C[C@H](C)C[C@@H](C)C3)cc2c1=O ZINC000009495448 569541087 /nfs/dbraw/zinc/54/10/87/569541087.db2.gz SLEKRNPRZNRSQL-HUUCEWRRSA-N 0 1 435.546 1.961 50 0 IDAAMN NC(=O)c1ccc(NC(=O)CSc2nc(N)c(NC(=O)c3ccco3)c(=O)[nH]2)cc1 ZINC000009518230 569544030 /nfs/dbraw/zinc/54/40/30/569544030.db2.gz HLPGSSCDVYDFJR-UHFFFAOYSA-N 0 1 428.430 1.027 50 0 IDAAMN Cn1cccc1[C@H]1CCCN1CC(=O)N1CCN(S(=O)(=O)c2cccc(F)c2)CC1 ZINC000009620185 569553453 /nfs/dbraw/zinc/55/34/53/569553453.db2.gz ZGDKKGHVOGFZRQ-HXUWFJFHSA-N 0 1 434.537 1.834 50 0 IDAAMN COc1ccc(S(=O)(=O)Nc2nc(CC(=O)N3CCC(C(N)=O)CC3)cs2)cc1 ZINC000009828676 569569839 /nfs/dbraw/zinc/56/98/39/569569839.db2.gz WXRWDCFGZSFWTC-UHFFFAOYSA-N 0 1 438.531 1.219 50 0 IDAAMN O=C(CN(C[C@H]1CCCO1)S(=O)(=O)c1ccc(Br)cc1)N1CCNCC1 ZINC000045974368 569586946 /nfs/dbraw/zinc/58/69/46/569586946.db2.gz NXOXXNWFUMRALY-OAHLLOKOSA-N 0 1 446.367 1.051 50 0 IDAAMN CCOC(=O)C1=C([O-])NC(N2CCN(c3ncccn3)CC2)=[NH+][C@@H]1c1ccc(F)cc1 ZINC000009477235 132318924 /nfs/dbraw/zinc/31/89/24/132318924.db2.gz FABFWRPBJOPIJF-IAGOWNOFSA-N 0 1 426.452 1.144 50 0 IDAAMN CCOC(=O)N1CCC(NC(=O)[C@@H]2CCCN(c3nc(Cl)nc4[nH]cnc43)C2)CC1 ZINC000013551021 132349673 /nfs/dbraw/zinc/34/96/73/132349673.db2.gz CZYMNBVSLJJWLK-GFCCVEGCSA-N 0 1 435.916 1.960 50 0 IDAAMN CCCN1CCN(C(=O)CN2c3cc(C(=O)N(C)C)ccc3N3CCCC[C@H]3C2=O)CC1 ZINC000021941954 519855869 /nfs/dbraw/zinc/85/58/69/519855869.db2.gz RPJVWRBSXMHCSP-FQEVSTJZSA-N 0 1 441.576 1.648 50 0 IDAAMN CCOC(=O)C1=C(CN2CCN(C(=O)OCC)CC2)NC(=O)N[C@H]1c1ccc(C)cc1 ZINC000020560206 520513674 /nfs/dbraw/zinc/51/36/74/520513674.db2.gz SRRPHHGIPQHZQY-IBGZPJMESA-N 0 1 430.505 1.940 50 0 IDAAMN CCOC(=O)N1CCN(c2c(=O)c(=O)c2NC2CCN(Cc3ccccc3)CC2)CC1 ZINC000020379093 520961720 /nfs/dbraw/zinc/96/17/20/520961720.db2.gz APHOCDSLJZPTEH-UHFFFAOYSA-N 0 1 426.517 1.638 50 0 aggregator IDAAMN CCN1CCN(c2ccc(N3CCN(S(=O)(=O)c4ccc(F)cc4)CC3)nn2)CC1 ZINC000012276898 521698621 /nfs/dbraw/zinc/69/86/21/521698621.db2.gz NNTYPCBWQXWOCG-UHFFFAOYSA-N 0 1 434.541 1.269 50 0 IDAAMN COC(=O)CC[C@H](NC(=O)N1CCc2nc[nH]c2[C@H]1c1ccccc1OC)C(=O)OC ZINC000020763138 523119036 /nfs/dbraw/zinc/11/90/36/523119036.db2.gz RGJMHCAKKBGZKJ-HNAYVOBHSA-N 0 1 430.461 1.570 50 0 biogenic IDAAMN COCCCN1C(=O)[C@@H]2[C@H](C1=O)[C@@H](Cc1ccccc1)N[C@@]21C(=O)Nc2ccc(F)cc21 ZINC000020565758 523293076 /nfs/dbraw/zinc/29/30/76/523293076.db2.gz SCWXIHJWDBJOSQ-MTXNFPGFSA-N 0 1 437.471 1.825 50 0 IDAAMN COCCN1C(=O)[C@@H]2[C@H](C1=O)[C@@H](Cc1ccccc1)N[C@]21c2cc(C)cc(C)c2NC1=O ZINC000020548951 523807460 /nfs/dbraw/zinc/80/74/60/523807460.db2.gz OTEVWJFZAPLMQH-MVOHMCPASA-N 0 1 433.508 1.913 50 0 IDAAMN CN1CCN(CCNC(=O)[C@@H]2CCCN(c3ncnc4c3nc3n4CCCCC3)C2)CC1 ZINC000020556959 523901239 /nfs/dbraw/zinc/90/12/39/523901239.db2.gz DBOLLVRCWCZTER-GOSISDBHSA-N 0 1 440.596 1.133 50 0 IDAAMN CN1CCN([C@H](CNC(=O)C(=O)Nc2ccc(F)cc2)c2ccc3c(c2)OCO3)CC1 ZINC000022851262 523919889 /nfs/dbraw/zinc/91/98/89/523919889.db2.gz LFEZKKPDFGVIIF-GOSISDBHSA-N 0 1 428.464 1.598 50 0 IDAAMN CN1CCN([C@H](CNC(=O)C(=O)NCc2ccccc2F)c2ccc3c(c2)OCO3)CC1 ZINC000022797293 523920109 /nfs/dbraw/zinc/92/01/09/523920109.db2.gz MKBACFMYQLCLDS-LJQANCHMSA-N 0 1 442.491 1.276 50 0 IDAAMN CCc1ccc(S(=O)(=O)N2CCN(c3ccc(N4CCN(CC)CC4)nn3)CC2)cc1 ZINC000020555393 524012513 /nfs/dbraw/zinc/01/25/13/524012513.db2.gz QLJHIYBYAMXHJG-UHFFFAOYSA-N 0 1 444.605 1.692 50 0 IDAAMN COc1ccc(CN2CCN(CC(=O)NCC3(N4CCOCC4)CCCCC3)CC2)cc1 ZINC000022781767 524032354 /nfs/dbraw/zinc/03/23/54/524032354.db2.gz KHLBZWHJLWVLOE-UHFFFAOYSA-N 0 1 444.620 1.964 50 0 IDAAMN COc1ccc(NC(=O)C(=O)NC[C@H](c2ccc(F)cc2)N2CCN(C)CC2)cc1OC ZINC000022796371 524462412 /nfs/dbraw/zinc/46/24/12/524462412.db2.gz JNFKPNBBQHKNQT-LJQANCHMSA-N 0 1 444.507 1.886 50 0 IDAAMN COc1cccc(CN2CCc3nnc(CCNC(=O)[C@@H]4CCCO4)n3CC2)c1OC ZINC000020999589 525954314 /nfs/dbraw/zinc/95/43/14/525954314.db2.gz VYHODTPFZVIISE-SFHVURJKSA-N 0 1 429.521 1.191 50 0 IDAAMN Cc1n[nH]c(=S)n1-c1ccc(N2CCOCC2)c(S(=O)(=O)N2CCOCC2)c1 ZINC000012427705 526482072 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ZINC000022796716 519721239 /nfs/dbraw/zinc/72/12/39/519721239.db2.gz BZFRNZBXWJULEC-JOCHJYFZSA-N 0 1 437.544 1.997 50 0 IDAAMN CC(C)CN1CCO[C@@H](CNC(=O)C2CCN(S(=O)(=O)c3ccccc3F)CC2)C1 ZINC000012806073 519729221 /nfs/dbraw/zinc/72/92/21/519729221.db2.gz YNRQHCAKLYUSDS-SFHVURJKSA-N 0 1 441.569 1.699 50 0 IDAAMN CC(C)CN1CCO[C@H](CNC(=O)C2CCN(S(=O)(=O)c3ccccc3F)CC2)C1 ZINC000012806086 519729754 /nfs/dbraw/zinc/72/97/54/519729754.db2.gz YNRQHCAKLYUSDS-GOSISDBHSA-N 0 1 441.569 1.699 50 0 IDAAMN CC(C)CN1CCO[C@H](CNC(=O)c2ccc(Cl)c(S(=O)(=O)NC3CC3)c2)C1 ZINC000022693649 519730774 /nfs/dbraw/zinc/73/07/74/519730774.db2.gz ULOWPZTVVAOJRU-MRXNPFEDSA-N 0 1 429.970 1.867 50 0 IDAAMN CCOC(=O)C1C(COC(=O)c2nc3nccc(C)n3n2)=NC(=O)N[C@H]1c1ccccc1 ZINC000012859081 520522061 /nfs/dbraw/zinc/52/20/61/520522061.db2.gz JKADQOAAKDTKEL-INIZCTEOSA-N 0 1 436.428 1.461 50 0 IDAAMN CCOc1cc(CN2CCc3nnc(CCNC(=O)[C@@H]4CCCO4)n3CC2)ccc1O ZINC000020907569 520699289 /nfs/dbraw/zinc/69/92/89/520699289.db2.gz 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COCCN1C(=O)[C@@H]2[C@H](C1=O)[C@@H](Cc1ccc(O)cc1)N[C@@]21C(=O)Nc2c1cc(C)cc2C ZINC000020566235 523807214 /nfs/dbraw/zinc/80/72/14/523807214.db2.gz AFTUVLJUYFUBFM-MVOHMCPASA-N 0 1 449.507 1.619 50 0 IDAAMN CN1CCN([C@@H](CNC(=O)C(=O)Nc2ccc(F)cc2)c2ccc3c(c2)OCO3)CC1 ZINC000022851261 523917942 /nfs/dbraw/zinc/91/79/42/523917942.db2.gz LFEZKKPDFGVIIF-SFHVURJKSA-N 0 1 428.464 1.598 50 0 IDAAMN CN1CCN([C@H](CNC(=O)C(=O)NCCc2ccccc2)c2ccc3c(c2)OCO3)CC1 ZINC000022797257 523920187 /nfs/dbraw/zinc/92/01/87/523920187.db2.gz ICOAOIUDBLOQDC-HXUWFJFHSA-N 0 1 438.528 1.179 50 0 IDAAMN COc1ccccc1CNC(=O)C(=O)NC[C@H](c1ccc(F)cc1)N1CCN(C)CC1 ZINC000022795884 524457867 /nfs/dbraw/zinc/45/78/67/524457867.db2.gz WQTIICJUYYNCMS-HXUWFJFHSA-N 0 1 428.508 1.555 50 0 IDAAMN Cc1ccc(CNC(=O)C(=O)NC[C@H](c2ccc3c(c2)OCO3)N2CCN(C)CC2)cc1 ZINC000022797178 524490599 /nfs/dbraw/zinc/49/05/99/524490599.db2.gz QTGHIIINIARRPK-HXUWFJFHSA-N 0 1 438.528 1.445 50 0 IDAAMN COc1ccccc1NS(=O)(=O)c1ccc(C(=O)O[C@@H](C)C(=O)N2CCOCC2)cc1 ZINC000022503290 524645765 /nfs/dbraw/zinc/64/57/65/524645765.db2.gz OHMALYGTOKXHIE-HNNXBMFYSA-N 0 1 448.497 1.900 50 0 IDAAMN C[C@@H]1CN(C(=O)c2nc3sccn3c2CNCCSc2nnnn2C)C[C@H](C)O1 ZINC000012305256 524885994 /nfs/dbraw/zinc/88/59/94/524885994.db2.gz CCKDZFMPKYVQJH-TXEJJXNPSA-N 0 1 436.567 1.051 50 0 IDAAMN O=C(c1cc(-c2ccncc2)[nH]n1)N1CCC[C@H](C(=O)N2CCN(c3ncccn3)CC2)C1 ZINC000035508077 526596079 /nfs/dbraw/zinc/59/60/79/526596079.db2.gz RLCQADQLYSDYET-SFHVURJKSA-N 0 1 446.515 1.463 50 0 IDAAMN O=C(NCC1([NH+]2CCOCC2)CCCCC1)c1nc2n(n1)-c1ccccc1S(=O)(=O)[N-]2 ZINC000071890335 555743764 /nfs/dbraw/zinc/74/37/64/555743764.db2.gz AMOQLRZXMFNKAU-UHFFFAOYSA-N 0 1 446.533 1.146 50 0 IDAAMN CCC[C@@H](O)CN1CCN(Cc2nc(C(=O)NCCc3ccccc3OC)co2)CC1 ZINC000034677593 555796035 /nfs/dbraw/zinc/79/60/35/555796035.db2.gz AHYGSTBVIJIWSC-LJQANCHMSA-N 0 1 430.549 1.934 50 0 IDAAMN CC[N@H+]1CCC[C@@H]1CNC(=O)C(=O)Nc1ccc(S(=O)(=O)[N-]c2cc(C)on2)cc1 ZINC000013731505 556295761 /nfs/dbraw/zinc/29/57/61/556295761.db2.gz HIGHFYZONSDZFF-OAHLLOKOSA-N 0 1 435.506 1.323 50 0 IDAAMN COc1cccc(NS(=O)(=O)c2cc(N3C(=O)[C@@H](C)CS3(=O)=O)ccc2OC)c1 ZINC000013734440 556297218 /nfs/dbraw/zinc/29/72/18/556297218.db2.gz NHTMUVAIPOSNFT-LBPRGKRZSA-N 0 1 440.499 1.817 50 0 IDAAMN C[C@@H](NC(=O)c1cccnc1)c1nnc2n1CCN(Cc1cccc(OCCO)c1)CC2 ZINC000011881659 556373187 /nfs/dbraw/zinc/37/31/87/556373187.db2.gz FFQFRZBMWRGGTP-QGZVFWFLSA-N 0 1 436.516 1.594 50 0 IDAAMN CN1CCN(CCNC(=O)CCCN2C(=O)[C@@H](c3ccccc3)Oc3cccnc32)CC1 ZINC000022936467 556445583 /nfs/dbraw/zinc/44/55/83/556445583.db2.gz JFKWUPFXWBLFQH-JOCHJYFZSA-N 0 1 437.544 1.692 50 0 IDAAMN COc1ccccc1C(=O)O[C@@H](CN1C(=O)c2ccccc2C1=O)CN1CCN(C)CC1 ZINC000028293238 556451066 /nfs/dbraw/zinc/45/10/66/556451066.db2.gz GNJDTZBQETUCAK-QGZVFWFLSA-N 0 1 437.496 1.764 50 0 IDAAMN COc1ccc(-c2n[nH]c(SCC(=O)N3C[C@H](C(N)=O)Oc4ccccc43)n2)cc1 ZINC000029412778 556474623 /nfs/dbraw/zinc/47/46/23/556474623.db2.gz WXYUMMMQJMJXIL-MRXNPFEDSA-N 0 1 425.470 1.852 50 0 IDAAMN O=c1c(C(c2ccc(O)cc2)c2c(O)nc3n(c2=O)CCS3)c(O)nc2n1CCS2 ZINC000013142161 556487088 /nfs/dbraw/zinc/48/70/88/556487088.db2.gz HHLKNIHHCKQDTP-UHFFFAOYSA-N 0 1 444.494 1.308 50 0 IDAAMN CCOC(=O)CN1c2ccccc2[C@@]2(N[C@H](C)[C@H]3C(=O)N(Cc4ccccc4)C(=O)[C@@H]32)C1=O ZINC000015320676 556520432 /nfs/dbraw/zinc/52/04/32/556520432.db2.gz RXSJDMJKDUSMSN-XOAJZLGRSA-N 0 1 447.491 1.585 50 0 IDAAMN CSCC[C@@H]1N[C@@]2(C(=O)Nc3ccc(F)cc32)[C@H]2C(=O)N(C[C@@H]3CCCO3)C(=O)[C@@H]12 ZINC000015972742 556570050 /nfs/dbraw/zinc/57/00/50/556570050.db2.gz IVVLACIXMCNWIS-FLGLUGIDSA-N 0 1 433.505 1.478 50 0 IDAAMN O=C1Nc2ccc(F)cc2[C@]12N[C@@H](Cc1ccccc1)[C@@H]1C(=O)N(C[C@@H]3CCCO3)C(=O)[C@@H]12 ZINC000015972832 556570082 /nfs/dbraw/zinc/57/00/82/556570082.db2.gz CBQPJFYWMQQWAX-BYPPRKSQSA-N 0 1 449.482 1.968 50 0 IDAAMN COc1ccc(OC)c(NS(=O)(=O)c2ccc(N3C(=O)[C@@H](C)CS3(=O)=O)cc2)c1 ZINC000011858199 556663321 /nfs/dbraw/zinc/66/33/21/556663321.db2.gz BIOSIESXIMUWPN-LBPRGKRZSA-N 0 1 440.499 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O=C(c1ccc(N2CC[NH2+]CC2)c([N-]S(=O)(=O)c2ccccc2)c1)N1CCOCC1 ZINC000033033035 556713573 /nfs/dbraw/zinc/71/35/73/556713573.db2.gz NJDIEFHXMMWLDF-UHFFFAOYSA-N 0 1 430.530 1.369 50 0 IDAAMN COCCNC(=O)c1ccc(N2CC[NH2+]CC2)c([N-]S(=O)(=O)c2ccc(C)c(C)c2)c1 ZINC000033034098 556715817 /nfs/dbraw/zinc/71/58/17/556715817.db2.gz STMOKTAVYXHLIS-UHFFFAOYSA-N 0 1 446.573 1.890 50 0 IDAAMN COCCNC(=O)c1ccc(N2CC[NH2+]CC2)c([N-]S(=O)(=O)c2cccc(OC)c2)c1 ZINC000033034125 556715872 /nfs/dbraw/zinc/71/58/72/556715872.db2.gz GDPMGMMNPLIWJH-UHFFFAOYSA-N 0 1 448.545 1.282 50 0 IDAAMN COC(=O)c1ccccc1N1C(=O)[C@@H]2[C@H](C1=O)[C@@H]1CCCN1[C@]21c2ccccc2NC1=O ZINC000033905410 556722945 /nfs/dbraw/zinc/72/29/45/556722945.db2.gz WYHKLPVCPMYCBN-UAKAABGRSA-N 0 1 431.448 1.904 50 0 biogenic IDAAMN COC(=O)c1ccc(CN2CCc3nnc([C@H](C)NC(=O)C4CCOCC4)n3CC2)cc1 ZINC000019299926 556735062 /nfs/dbraw/zinc/73/50/62/556735062.db2.gz UXPZKQNFJVGRBL-INIZCTEOSA-N 0 1 441.532 1.727 50 0 IDAAMN CCOC(=O)N1CCN(S(=O)(=O)NC[C@@H](c2cccc(OC)c2)N2CCCC2)CC1 ZINC000058064334 556756436 /nfs/dbraw/zinc/75/64/36/556756436.db2.gz XEJHHFYBXDYRAK-IBGZPJMESA-N 0 1 440.566 1.441 50 0 IDAAMN C[C@H](C(=O)Nc1ccc2[nH]c(=O)[nH]c2c1)N1CCN(C(=O)c2[nH]nc3ccccc32)CC1 ZINC000058224645 556773557 /nfs/dbraw/zinc/77/35/57/556773557.db2.gz JZOJMRRCSHYJRA-CYBMUJFWSA-N 0 1 433.472 1.518 50 0 IDAAMN O=C(COc1coc(CN2CCOCC2)cc1=O)NC1CCN(Cc2ccccc2)CC1 ZINC000072401901 556801790 /nfs/dbraw/zinc/80/17/90/556801790.db2.gz JFAWHLBHUNDGFQ-UHFFFAOYSA-N 0 1 441.528 1.632 50 0 IDAAMN Cc1cc(N2CCN(C(=O)Nc3ccc4c(c3)OCCO4)CC2)nc(N2CCOCC2)n1 ZINC000064800411 556827245 /nfs/dbraw/zinc/82/72/45/556827245.db2.gz KKTCKWFKQAPCIM-UHFFFAOYSA-N 0 1 440.504 1.747 50 0 IDAAMN Cc1cc(N2CCN(S(=O)(=O)c3ccc(F)cc3F)CC2)nc(N2CCOCC2)n1 ZINC000065362336 556834266 /nfs/dbraw/zinc/83/42/66/556834266.db2.gz YEYOSTFYEKRHKM-UHFFFAOYSA-N 0 1 439.488 1.411 50 0 IDAAMN Cc1cc(N2CCN(S(=O)(=O)c3ccccc3Cl)CC2)nc(N2CCOCC2)n1 ZINC000065363808 556835163 /nfs/dbraw/zinc/83/51/63/556835163.db2.gz PCEDYKJSIUCRNA-UHFFFAOYSA-N 0 1 437.953 1.786 50 0 IDAAMN Cc1ccc(C)c(S(=O)(=O)N2CCN(c3cc(C)nc(N4CCOCC4)n3)CC2)c1 ZINC000065363961 556835425 /nfs/dbraw/zinc/83/54/25/556835425.db2.gz VCRLKDPSQGHZBM-UHFFFAOYSA-N 0 1 431.562 1.749 50 0 IDAAMN COc1ccc2cc(C(=O)N3CCC(CC(=O)NCCN4CCN(C)CC4)CC3)[nH]c2c1 ZINC000033113895 556860718 /nfs/dbraw/zinc/86/07/18/556860718.db2.gz CAVVELOIHZQWJO-UHFFFAOYSA-N 0 1 441.576 1.782 50 0 IDAAMN CS(=O)(=O)Nc1ccc(N2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)c(C(=O)[O-])c1 ZINC000033253066 556893552 /nfs/dbraw/zinc/89/35/52/556893552.db2.gz OYIFSEYZKINMAQ-UHFFFAOYSA-N 0 1 433.486 1.807 50 0 IDAAMN CC(C)N1CCN(C(=O)[C@H]2CCCN(S(=O)(=O)c3ccc(-c4cc[nH]n4)o3)C2)CC1 ZINC000033262286 556901905 /nfs/dbraw/zinc/90/19/05/556901905.db2.gz JXXFZKDCAQLYMW-INIZCTEOSA-N 0 1 435.550 1.623 50 0 IDAAMN NS(=O)(=O)CCN1CCC(C(=O)N[C@H](c2cccc(Cl)c2)c2ccccn2)CC1 ZINC000097101392 556988439 /nfs/dbraw/zinc/98/84/39/556988439.db2.gz UBFXVWLFHFRTLB-LJQANCHMSA-N 0 1 436.965 1.941 50 0 IDAAMN CC(C)(C)NC(=O)CN1CCN(C(=O)CCn2c(=O)c3ccccc3[nH]c2=S)CC1 ZINC000023646139 557102480 /nfs/dbraw/zinc/10/24/80/557102480.db2.gz YPFNDVPFVHFMBU-UHFFFAOYSA-N 0 1 431.562 1.508 50 0 IDAAMN CCN(CC)S(=O)(=O)c1ccc2[nH]c(=O)cc(C(=O)N3CCN(C(C)C)CC3)c2c1 ZINC000025136617 557196219 /nfs/dbraw/zinc/19/62/19/557196219.db2.gz VQXYTROULRNGPJ-UHFFFAOYSA-N 0 1 434.562 1.725 50 0 IDAAMN CCOc1ccc(S(=O)(=O)N(CCC(=O)N2CCNCC2)C[C@H]2CCCO2)cc1 ZINC000045944385 557553176 /nfs/dbraw/zinc/55/31/76/557553176.db2.gz RWUBWTUXNCQEKU-GOSISDBHSA-N 0 1 425.551 1.077 50 0 IDAAMN CC(C)OCCCN(CCC(=O)N1CCNCC1)S(=O)(=O)c1ccc(F)c(F)c1 ZINC000045944885 557553446 /nfs/dbraw/zinc/55/34/46/557553446.db2.gz GICBQPYFIZWLPP-UHFFFAOYSA-N 0 1 433.521 1.593 50 0 IDAAMN Cc1cc(C)c(S(=O)(=O)N(CCCOC(C)C)CC(=O)N2CCNCC2)c(C)c1 ZINC000045974630 557556711 /nfs/dbraw/zinc/55/67/11/557556711.db2.gz RLWWUIRBMNYURP-UHFFFAOYSA-N 0 1 425.595 1.849 50 0 IDAAMN CCOC(=O)N1CCN(c2c(=O)c(=O)c2NCCCN(CC)Cc2ccccc2)CC1 ZINC000013150463 562985399 /nfs/dbraw/zinc/98/53/99/562985399.db2.gz MYFVWGDYJNFUHQ-UHFFFAOYSA-N 0 1 428.533 1.885 50 0 IDAAMN COc1ccc([C@@H](CC(=O)N[C@@H]2CCOC2=O)c2c(O)cc(C)oc2=O)c(OC)c1OC ZINC000263585714 568759102 /nfs/dbraw/zinc/75/91/02/568759102.db2.gz LOHDEIJWLQIHAE-ZIAGYGMSSA-N 0 1 447.440 1.633 50 0 biogenic IDAAMN COc1ccc([C@@H](CC(=O)N[C@H]2CCOC2=O)c2c(O)cc(C)oc2=O)c(OC)c1OC ZINC000263585712 568759169 /nfs/dbraw/zinc/75/91/69/568759169.db2.gz LOHDEIJWLQIHAE-KGLIPLIRSA-N 0 1 447.440 1.633 50 0 biogenic IDAAMN COC(=O)c1cn(C[C@H]2c3c(cc4c(c3OC)OCO4)CCN2C)cc2c(=O)[nH]nc1-2 ZINC000263586201 568759304 /nfs/dbraw/zinc/75/93/04/568759304.db2.gz RFUGEPDPXVZEAD-AWEZNQCLSA-N 0 1 426.429 1.429 50 0 biogenic IDAAMN CCN1CCN(c2ccc(N3CCN(S(=O)(=O)c4ccc(C)cc4)CC3)nn2)CC1 ZINC000015882343 568856323 /nfs/dbraw/zinc/85/63/23/568856323.db2.gz AAWMCPHWLQJBQC-UHFFFAOYSA-N 0 1 430.578 1.438 50 0 IDAAMN NC(=O)CC[C@@H]1N[C@]2(C(=O)Nc3ccccc32)[C@@H]2C(=O)N(c3ccc(Cl)cc3)C(=O)[C@@H]21 ZINC000015958031 568860323 /nfs/dbraw/zinc/86/03/23/568860323.db2.gz AQTXQMDMTDVYHA-PBWVOLNLSA-N 0 1 438.871 1.531 50 0 biogenic IDAAMN Cc1cccc2c1NC(=O)[C@]21N[C@@H](CCC(N)=O)[C@H]2C(=O)N(CCc3ccccc3)C(=O)[C@H]21 ZINC000016032934 568867599 /nfs/dbraw/zinc/86/75/99/568867599.db2.gz AKRMSGHMOGSAMH-UJAPCULTSA-N 0 1 446.507 1.224 50 0 biogenic IDAAMN Cc1cccc2c1NC(=O)[C@@]21N[C@H](CCC(N)=O)[C@H]2C(=O)N(CCc3ccccc3)C(=O)[C@H]21 ZINC000016032935 568867679 /nfs/dbraw/zinc/86/76/79/568867679.db2.gz AKRMSGHMOGSAMH-NRGSMNHXSA-N 0 1 446.507 1.224 50 0 biogenic IDAAMN COc1ccccc1-c1cc(C(=O)N2CCN(c3ccc(-n4cncn4)nn3)CC2)n[nH]1 ZINC000575611402 568879063 /nfs/dbraw/zinc/87/90/63/568879063.db2.gz WZYUNNZVAULAHQ-UHFFFAOYSA-N 0 1 431.460 1.418 50 0 IDAAMN COc1cccc(C[C@H](C(=O)N2CCCN(C[C@H]3CCCO3)CC2)n2nnnc2C)c1 ZINC000241383450 568912183 /nfs/dbraw/zinc/91/21/83/568912183.db2.gz MVLCTDLGDCHDFZ-NHCUHLMSSA-N 0 1 428.537 1.487 50 0 IDAAMN COc1ccc(OC)c(S(=O)(=O)Nc2ccc(N3CC[NH+](C)CC3)c(C(=O)[O-])c2)c1 ZINC000064580541 568934381 /nfs/dbraw/zinc/93/43/81/568934381.db2.gz BRNWKRJMIFPOPV-UHFFFAOYSA-N 0 1 435.502 1.955 50 0 IDAAMN CN1CCN(CCNC(=O)c2ccc3c(c2)n(Cc2ccccc2)c(=O)c2ccnn23)CC1 ZINC000169681212 568992770 /nfs/dbraw/zinc/99/27/70/568992770.db2.gz CQFVAOHLCIEQDF-UHFFFAOYSA-N 0 1 444.539 1.675 50 0 IDAAMN COc1ccc(NC(=O)C(=O)NCCN2CCCCC2)cc1N1CCCCS1(=O)=O ZINC000036358652 569085199 /nfs/dbraw/zinc/08/51/99/569085199.db2.gz HFDHOLCPZIWQEJ-UHFFFAOYSA-N 0 1 438.550 1.166 50 0 IDAAMN CCN1CCN(c2ccc(-c3ccc(C)c(S(=O)(=O)N4CCOCC4)c3)nn2)CC1 ZINC000065009476 569087992 /nfs/dbraw/zinc/08/79/92/569087992.db2.gz CUQYLFFHYZYGCL-UHFFFAOYSA-N 0 1 431.562 1.615 50 0 IDAAMN COCCNC(=O)c1cc([N-]S(=O)(=O)c2ccc(C)c(C)c2)cnc1N1CC[NH2+]CC1 ZINC000065025237 569090550 /nfs/dbraw/zinc/09/05/50/569090550.db2.gz SKEKGRBLMGSERE-UHFFFAOYSA-N 0 1 447.561 1.285 50 0 IDAAMN C[C@H](C(=O)NCCN1CCN(C)CC1)C1CCN(S(=O)(=O)c2cccs2)CC1 ZINC000065061893 569096750 /nfs/dbraw/zinc/09/67/50/569096750.db2.gz LCKCKKWVTFITQJ-INIZCTEOSA-N 0 1 428.624 1.149 50 0 IDAAMN COC(=O)C[C@@H](NC(=O)N1CCc2nc[nH]c2[C@H]1c1ccc(OC)cc1F)C(=O)OC ZINC000036569449 569118670 /nfs/dbraw/zinc/11/86/70/569118670.db2.gz NKLDNPWHTWWIHH-CRAIPNDOSA-N 0 1 434.424 1.319 50 0 IDAAMN CC(=O)N1CCN(c2nc3c(s2)C[C@H](C(=O)N2CCN(CC(C)C)CC2)CC3)CC1 ZINC000065273764 569128279 /nfs/dbraw/zinc/12/82/79/569128279.db2.gz SZAAIXOJFPKZPY-GOSISDBHSA-N 0 1 433.622 1.717 50 0 IDAAMN O=C(NC1(c2nn[nH]n2)CC1)c1sccc1S(=O)(=O)N1CCc2ccccc2C1 ZINC000170605837 569143892 /nfs/dbraw/zinc/14/38/92/569143892.db2.gz YNPMIKJFBOORHK-UHFFFAOYSA-N 0 1 430.515 1.427 50 0 IDAAMN Cc1cc(N2CCOCC2)nc(N2CCN(S(=O)(=O)c3cccc(Cl)c3)CC2)n1 ZINC000017012880 569170493 /nfs/dbraw/zinc/17/04/93/569170493.db2.gz OXMWABJTPDSCNL-UHFFFAOYSA-N 0 1 437.953 1.786 50 0 IDAAMN Cc1cc2ncc3c(n2n1)CCN(C(=O)CCNS(=O)(=O)c1c(F)cccc1F)C3 ZINC000208035716 569187187 /nfs/dbraw/zinc/18/71/87/569187187.db2.gz FXNBVWKZYQRWNO-UHFFFAOYSA-N 0 1 435.456 1.569 50 0 IDAAMN O=C1Nc2ccccc2[C@@]12N[C@@H](Cc1ccccc1)[C@H]1C(=O)N(C[C@H]3CCCO3)C(=O)[C@H]12 ZINC000253487809 569282900 /nfs/dbraw/zinc/28/29/00/569282900.db2.gz QWTPFGWYUWQUJX-OEDYICQPSA-N 0 1 431.492 1.829 50 0 IDAAMN C[C@@H](CN1CCN(C)CC1)NC(=O)C(=O)Nc1cccc(C(=O)N2CCc3ccccc32)c1 ZINC000079023653 569322676 /nfs/dbraw/zinc/32/26/76/569322676.db2.gz PKTZNNDMWJADOI-SFHVURJKSA-N 0 1 449.555 1.580 50 0 IDAAMN Cn1cnc(-c2ccc(NS(=O)(=O)c3ccccc3C(=O)N3CCOCC3)cc2)n1 ZINC000096011284 569379718 /nfs/dbraw/zinc/37/97/18/569379718.db2.gz QROUVTJCOUIMMR-UHFFFAOYSA-N 0 1 427.486 1.755 50 0 IDAAMN O=C(c1cc(-c2ccncc2)[nH]n1)N1CCN(C(=O)[C@H]2CC(=O)N(c3ccccc3)C2)CC1 ZINC000096324829 569396139 /nfs/dbraw/zinc/39/61/39/569396139.db2.gz CVVXWAANDFIPLR-SFHVURJKSA-N 0 1 444.495 1.809 50 0 IDAAMN CCN1CCN(c2nc3c(c(=O)[nH]2)[C@H](c2ccc(OC)c(OC)c2OC)CC(=O)N3)CC1 ZINC000670416063 569402964 /nfs/dbraw/zinc/40/29/64/569402964.db2.gz DPVFPTTWUHEBFH-AWEZNQCLSA-N 0 1 443.504 1.824 50 0 IDAAMN COc1ccc2[nH]c3c([nH]c(=S)n(CCCCC(=O)NCCNC(C)=O)c3=O)c2c1 ZINC000002687914 569416884 /nfs/dbraw/zinc/41/68/84/569416884.db2.gz PEEAUEPWTGAEDJ-UHFFFAOYSA-N 0 1 431.518 1.972 50 0 IDAAMN CN1C(=O)NC(=O)[C@]2(Cc3c(=O)n4ccccc4nc3N3CCc4ccccc4[C@H]32)C1=O ZINC000230019370 569417456 /nfs/dbraw/zinc/41/74/56/569417456.db2.gz VTWJVPLTMXFFRO-GAJHUEQPSA-N 0 1 429.436 1.253 50 0 IDAAMN COC(=O)C1=C(CN2CCN(c3ncccn3)CC2)NC(=O)N[C@@H]1c1cccc(OC)c1 ZINC000057414672 569433873 /nfs/dbraw/zinc/43/38/73/569433873.db2.gz VZKOWTDOXLOGPA-LJQANCHMSA-N 0 1 438.488 1.088 50 0 IDAAMN COC(=O)C1C(CN2CCN(C(=O)c3ccco3)CC2)=NC(=O)N[C@H]1c1cccs1 ZINC000057416034 569434140 /nfs/dbraw/zinc/43/41/40/569434140.db2.gz REVGCRZLTFSRNQ-KRWDZBQOSA-N 0 1 430.486 1.580 50 0 IDAAMN COc1ccc(N2C(=O)NC(=O)[C@@]3(Cc4cccc(F)c4N4CCOC[C@H]43)C2=O)cc1 ZINC000230156800 569439613 /nfs/dbraw/zinc/43/96/13/569439613.db2.gz NGBGJZGLWQIINZ-JTSKRJEESA-N 0 1 425.416 1.865 50 0 IDAAMN COC(=O)C[C@H](NC(=O)N1CCc2nc[nH]c2[C@H]1c1cc(Cl)ccc1F)C(=O)OC ZINC000031808687 569457605 /nfs/dbraw/zinc/45/76/05/569457605.db2.gz OWIXSENYGDBBLU-WMLDXEAASA-N 0 1 438.843 1.964 50 0 IDAAMN COC(=O)C[C@H](NC(=O)N1CCc2nc[nH]c2[C@@H]1c1cc(Cl)ccc1F)C(=O)OC ZINC000031808680 569457615 /nfs/dbraw/zinc/45/76/15/569457615.db2.gz OWIXSENYGDBBLU-YOEHRIQHSA-N 0 1 438.843 1.964 50 0 IDAAMN CCOC(=O)C1C(CN2CCC3(CC2)OCCO3)=NC(=O)N[C@@H]1c1ccccc1OC ZINC000067287450 569467252 /nfs/dbraw/zinc/46/72/52/569467252.db2.gz XJOJGAPXEYGXTD-LJQANCHMSA-N 0 1 431.489 1.705 50 0 IDAAMN COC(=O)C1C(CN2CCC3(CC2)OCCO3)=NC(=O)N[C@H]1c1ccc(OC)c(OC)c1 ZINC000067287726 569467264 /nfs/dbraw/zinc/46/72/64/569467264.db2.gz QAZOFRQCFGJOJS-IBGZPJMESA-N 0 1 447.488 1.324 50 0 IDAAMN CN1CCN(S(=O)(=O)c2cccc(C(=O)NC[C@@H](c3ccco3)N3CCCC3)c2)CC1 ZINC000008704907 569470360 /nfs/dbraw/zinc/47/03/60/569470360.db2.gz VZIBQGWNCTZGOZ-FQEVSTJZSA-N 0 1 446.573 1.783 50 0 IDAAMN CC[C@H](C)[C@H](NC(=O)c1cn(CC)c2cc3c(cc2c1=O)OCO3)C(=O)NCCN(C)C ZINC000008879478 569481383 /nfs/dbraw/zinc/48/13/83/569481383.db2.gz UMWBQRWFAJTPSB-XOBRGWDASA-N 0 1 444.532 1.572 50 0 biogenic IDAAMN COc1cc([C@@H]2C/C(=C3\C(=O)NC(=O)N(C4CCCCC4)C3=O)NN2)cc(OC)c1OC ZINC000009419675 569532543 /nfs/dbraw/zinc/53/25/43/569532543.db2.gz JFMRFWFLINGZLJ-JZYMCLRRSA-N 0 1 444.488 1.917 50 0 IDAAMN O=C(N[C@@H]1CCN(Cc2ccccc2)C1)c1ccc(S(=O)(=O)N2CCOCC2)cc1 ZINC000009593186 569550433 /nfs/dbraw/zinc/55/04/33/569550433.db2.gz HSMWQNLAKNLPRO-HXUWFJFHSA-N 0 1 429.542 1.712 50 0 IDAAMN CCN1CCN(c2ccc(S(=O)(=O)N3CCOCC3)cc2NC(=O)C2CCC2)CC1 ZINC000009636910 569554733 /nfs/dbraw/zinc/55/47/33/569554733.db2.gz JEAQIQBZKYPGLF-UHFFFAOYSA-N 0 1 436.578 1.588 50 0 IDAAMN CCOC(=O)C1C(COC(=O)c2ccccc2-n2cnnn2)=NC(=O)N[C@H]1c1ccccc1 ZINC000009639748 569555202 /nfs/dbraw/zinc/55/52/02/569555202.db2.gz KQJAGDNQSYQYIW-IBGZPJMESA-N 0 1 448.439 1.690 50 0 IDAAMN O=C(CC[C@H]1N=C2c3ccccc3NC(=S)N2C1=O)N1CCN(c2ccccn2)CC1 ZINC000002966829 132259680 /nfs/dbraw/zinc/25/96/80/132259680.db2.gz WRSGSFVDJRVKAI-QGZVFWFLSA-N 0 1 434.525 1.878 50 0 IDAAMN O=S(=O)([N-]c1nc2ccccc2nc1N1CC[NH+](CCO)CC1)c1cc(F)ccc1F ZINC000003440584 132265629 /nfs/dbraw/zinc/26/56/29/132265629.db2.gz FNQNQOGJRWQDDF-UHFFFAOYSA-N 0 1 449.483 1.823 50 0 IDAAMN NS(=O)(=O)c1ccc(CNC(=O)C2CCN(c3nc(Cl)nc4[nH]cnc43)CC2)cc1 ZINC000008992718 132300055 /nfs/dbraw/zinc/30/00/55/132300055.db2.gz VIQVQQGNVNRVLP-UHFFFAOYSA-N 0 1 449.924 1.187 50 0 IDAAMN CCOC(=O)[C@H]1C(=O)N=C(N2CCN(c3ncccn3)CC2)N[C@@H]1c1ccc(Cl)cc1 ZINC000009420272 132316336 /nfs/dbraw/zinc/31/63/36/132316336.db2.gz VRQWTZKZHQYQGM-IAGOWNOFSA-N 0 1 442.907 1.658 50 0 IDAAMN CCOC(=O)C1=C([O-])NC(N2CCN(c3ncccn3)CC2)=[NH+][C@@H]1c1ccc(Cl)cc1 ZINC000009420272 132316338 /nfs/dbraw/zinc/31/63/38/132316338.db2.gz VRQWTZKZHQYQGM-IAGOWNOFSA-N 0 1 442.907 1.658 50 0 IDAAMN CC(C)CCNC(=O)[C@]1(C)Cn2nc(C(=O)NCCN3CCCCC3)cc2C(=O)N1C ZINC000021875988 519662181 /nfs/dbraw/zinc/66/21/81/519662181.db2.gz VPRVFWYVEVBDKN-QFIPXVFZSA-N 0 1 432.569 1.105 50 0 IDAAMN CCN(CC)S(=O)(=O)c1ccc2c(cc(C(=O)NCCN3CCN(C)CC3)n2C)c1 ZINC000035509475 520814710 /nfs/dbraw/zinc/81/47/10/520814710.db2.gz GQYRZGQRZKFJPB-UHFFFAOYSA-N 0 1 435.594 1.186 50 0 IDAAMN COC(=O)CC[C@H](NC(=O)N1CCc2nc[nH]c2[C@H]1c1ccc(OC)cc1)C(=O)OC ZINC000020763067 523117663 /nfs/dbraw/zinc/11/76/63/523117663.db2.gz ZUWJYCHFZLPDJI-QFBILLFUSA-N 0 1 430.461 1.570 50 0 biogenic IDAAMN COC(=O)CC[C@H](NC(=O)N1CCc2nc[nH]c2[C@H]1c1cccc(F)c1F)C(=O)OC ZINC000020724170 523117893 /nfs/dbraw/zinc/11/78/93/523117893.db2.gz DZFMOJLTSIXPFE-KBXCAEBGSA-N 0 1 436.415 1.840 50 0 IDAAMN COC(=O)CC[C@H](NC(=O)N1CCc2nc[nH]c2[C@@H]1c1ccc(F)cc1F)C(=O)OC ZINC000020745884 523118193 /nfs/dbraw/zinc/11/81/93/523118193.db2.gz DSYUJWZJRZLQML-YJBOKZPZSA-N 0 1 436.415 1.840 50 0 IDAAMN COCCN1C(=O)C[C@](CC(=O)N2CCN(C)C[C@@H]2C(C)C)(c2ccccc2OC)C1=O ZINC000020453153 523799670 /nfs/dbraw/zinc/79/96/70/523799670.db2.gz UMDSYRMLSIBJHC-NTKDMRAZSA-N 0 1 445.560 1.527 50 0 IDAAMN CN1CCN([C@@H](CNC(=O)C(=O)NCc2ccc(F)cc2)c2ccc3c(c2)OCO3)CC1 ZINC000022851246 523916889 /nfs/dbraw/zinc/91/68/89/523916889.db2.gz CFVUXYDQEBYANV-IBGZPJMESA-N 0 1 442.491 1.276 50 0 IDAAMN COc1ccc(CCNC(=O)C(=O)NC[C@H](c2ccc(C)cc2)N2CCN(C)CC2)cc1 ZINC000022796593 523954698 /nfs/dbraw/zinc/95/46/98/523954698.db2.gz UYEGMATYXMIHGY-HSZRJFAPSA-N 0 1 438.572 1.767 50 0 IDAAMN Cc1ccc(CN2CCN(C(=O)C[C@H]3C(=O)NCCN3C3CCCC3)CC2=O)cc1C ZINC000012592808 524455389 /nfs/dbraw/zinc/45/53/89/524455389.db2.gz NNBFSSHKYISXBV-NRFANRHFSA-N 0 1 426.561 1.607 50 0 IDAAMN COc1ccc(S(=O)(=O)N(CCC(=O)N2CCNCC2)Cc2ccccc2OC)cc1 ZINC000015862652 525013167 /nfs/dbraw/zinc/01/31/67/525013167.db2.gz ASFCHKADIJGTGN-UHFFFAOYSA-N 0 1 447.557 1.717 50 0 IDAAMN Cc1ccc2c(c1)[C@@]1(N[C@@H](CCC(N)=O)[C@H]3C(=O)N(CCc4ccccc4)C(=O)[C@H]31)C(=O)N2 ZINC000015959799 526195855 /nfs/dbraw/zinc/19/58/55/526195855.db2.gz ZELGVVJNMXXSOY-HOSCZWGSSA-N 0 1 446.507 1.224 50 0 biogenic IDAAMN Cc1nnc(NC(=O)CSc2nc(-c3ccc4c(c3)OCO4)nc3cc(=O)[nH]n32)s1 ZINC000021537350 526362370 /nfs/dbraw/zinc/36/23/70/526362370.db2.gz HPTRPQFCRFOBDT-UHFFFAOYSA-N 0 1 443.470 1.704 50 0 IDAAMN O=C(CN1C(=O)[C@@H]2CCCC[C@@H]2C1=O)Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1 ZINC000012561154 526716398 /nfs/dbraw/zinc/71/63/98/526716398.db2.gz IWMLCAVOPVNHSI-IYBDPMFKSA-N 0 1 443.485 1.391 50 0 IDAAMN CCOC(=O)C1=C([O-])NC(N2CCN(c3ncccn3)CC2)=[NH+][C@@H]1c1ccc(F)cc1 ZINC000009477237 535503153 /nfs/dbraw/zinc/50/31/53/535503153.db2.gz FABFWRPBJOPIJF-DLBZAZTESA-N 0 1 426.452 1.144 50 0 IDAAMN COc1ccc(NC(=O)C(=O)NC[C@@H](c2ccsc2)N2CCN(C)CC2)c(OC)c1 ZINC000022766241 556234041 /nfs/dbraw/zinc/23/40/41/556234041.db2.gz FTADONOGKKHOEF-SFHVURJKSA-N 0 1 432.546 1.809 50 0 IDAAMN CCc1nc(SCC(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2C)n[nH]1 ZINC000014803103 556446967 /nfs/dbraw/zinc/44/69/67/556446967.db2.gz CUEGZKDQUUGYJE-UHFFFAOYSA-N 0 1 425.536 1.427 50 0 IDAAMN CCc1n[nH]c(SCC(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2C)n1 ZINC000014803103 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CCOCCn1c(N2CCN(Cc3ccccc3C)CC2)nc2c1c(=O)[nH]c(=O)n2C ZINC000056952903 569428688 /nfs/dbraw/zinc/42/86/88/569428688.db2.gz KTLQPLODLJVPOU-UHFFFAOYSA-N 0 1 426.521 1.090 50 0 IDAAMN COC(=O)C1=C(CN2CCN(c3ccccn3)CC2)NC(=O)N[C@@H]1c1cccc(OC)c1 ZINC000057414668 569433871 /nfs/dbraw/zinc/43/38/71/569433871.db2.gz CMMRQLPSELWZCW-OAQYLSRUSA-N 0 1 437.500 1.693 50 0 IDAAMN COC(=O)C1=C(CN2CCN(c3ccccn3)CC2)NC(=O)N[C@H]1c1cccc(OC)c1 ZINC000057414670 569433885 /nfs/dbraw/zinc/43/38/85/569433885.db2.gz CMMRQLPSELWZCW-NRFANRHFSA-N 0 1 437.500 1.693 50 0 IDAAMN COC(=O)C1C(CN2CCN(c3ncccn3)CC2)=NC(=O)N[C@@H]1c1cccc(F)c1 ZINC000057415585 569434041 /nfs/dbraw/zinc/43/40/41/569434041.db2.gz ILMWGOUCBPDTTJ-GOSISDBHSA-N 0 1 426.452 1.219 50 0 IDAAMN COc1ccccc1NS(=O)(=O)c1cccc(S(=O)(=O)[C@@H]2CCS(=O)(=O)C2)c1 ZINC000031772963 569457326 /nfs/dbraw/zinc/45/73/26/569457326.db2.gz JAHRJFBXQITWCS-OAHLLOKOSA-N 0 1 445.540 1.457 50 0 IDAAMN O=C(c1cc(-c2ccc(F)cc2)[nH]n1)N1CCN(c2cc(N3CCOCC3)ncn2)CC1 ZINC000038488365 569462985 /nfs/dbraw/zinc/46/29/85/569462985.db2.gz KONVDWGNFRUDEZ-UHFFFAOYSA-N 0 1 437.479 1.805 50 0 IDAAMN CCOC(=O)C1=C(CN2CCN(C)CC2)NC(=O)N[C@H]1c1ccc(OCC)c(OC)c1 ZINC000067286747 569467122 /nfs/dbraw/zinc/46/71/22/569467122.db2.gz DJBIVQZUNNYEHG-FQEVSTJZSA-N 0 1 432.521 1.512 50 0 IDAAMN CCOC(=O)C1C(CN2CCN(C(=O)OCC)CC2)=NC(=O)N[C@@H]1c1cccc(OC)c1 ZINC000067287122 569467130 /nfs/dbraw/zinc/46/71/30/569467130.db2.gz MQJMTSXZWRUCAY-LJQANCHMSA-N 0 1 446.504 1.640 50 0 IDAAMN CCOC(=O)[C@H]1CCCN(CC2=NC(=O)N[C@@H](c3cccc(OC)c3)C2C(=O)OC)C1 ZINC000067287805 569467341 /nfs/dbraw/zinc/46/73/41/569467341.db2.gz KSXXJFYABFYKSQ-KXBFYZLASA-N 0 1 431.489 1.751 50 0 IDAAMN NC(=O)C1(N2CCCCC2)CCN(c2ncc(C(=O)NCc3ccccc3)c(N)n2)CC1 ZINC000067336440 569468932 /nfs/dbraw/zinc/46/89/32/569468932.db2.gz FELPDQRFEKXZFO-UHFFFAOYSA-N 0 1 437.548 1.299 50 0 IDAAMN O=S(=O)(Nc1cccc(-n2cnnn2)c1)c1ccc(S(=O)(=O)N2CCCC2)cc1 ZINC000008703976 569470277 /nfs/dbraw/zinc/47/02/77/569470277.db2.gz 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O=C(CSc1nc(-c2ccccc2)n[nH]1)N(C[C@H]1CCCO1)[C@H]1CCS(=O)(=O)C1 ZINC000009767620 569566932 /nfs/dbraw/zinc/56/69/32/569566932.db2.gz JENPVNPJFWDLIJ-JKSUJKDBSA-N 0 1 436.559 1.759 50 0 IDAAMN Cc1ccnc(NS(=O)(=O)c2cc(-c3noc(C(=O)N4CCOCC4)n3)ccc2C)c1 ZINC000065319024 569584565 /nfs/dbraw/zinc/58/45/65/569584565.db2.gz FAONLBPVQDQSCP-UHFFFAOYSA-N 0 1 443.485 2.022 50 0 IDAAMN O=C(CN(C[C@@H]1CCCO1)S(=O)(=O)c1ccc(Br)cc1)N1CCNCC1 ZINC000045974366 569586973 /nfs/dbraw/zinc/58/69/73/569586973.db2.gz NXOXXNWFUMRALY-HNNXBMFYSA-N 0 1 446.367 1.051 50 0 IDAAMN Cc1c(C)n2c(nc3c2c(=O)[nH]c(=O)n3C)n1CCN1CCN(c2ccccc2F)CC1 ZINC000010233904 132244184 /nfs/dbraw/zinc/24/41/84/132244184.db2.gz NQKDURIRZBVTOP-UHFFFAOYSA-N 0 1 439.495 1.254 50 0 IDAAMN CCOC(=O)C1=C([O-])NC(N2CCN(c3ncccn3)CC2)=[NH+][C@H]1c1ccc(F)cc1 ZINC000009477232 132318908 /nfs/dbraw/zinc/31/89/08/132318908.db2.gz FABFWRPBJOPIJF-SJORKVTESA-N 0 1 426.452 1.144 50 0 IDAAMN Cc1cccc(N2CCN(S(=O)(=O)CCNC(=O)c3n[nH]c4ccccc43)CC2)c1 ZINC000013842829 132354861 /nfs/dbraw/zinc/35/48/61/132354861.db2.gz SDRXGNHEYPCPOG-UHFFFAOYSA-N 0 1 427.530 1.753 50 0 IDAAMN CCCn1c(N)c(C(=O)CSc2nc(-c3ccc(OC)cc3)n[nH]2)c(=O)n(C)c1=O ZINC000021168014 521632342 /nfs/dbraw/zinc/63/23/42/521632342.db2.gz SGYJDEMAKSAUNY-UHFFFAOYSA-N 0 1 430.490 1.308 50 0 IDAAMN CCS(=O)(=O)c1ccc(NS(=O)(=O)c2ccc(S(=O)(=O)N(C)C)cc2)cc1 ZINC000012507957 521690019 /nfs/dbraw/zinc/69/00/19/521690019.db2.gz JJXHSARXACMQJS-UHFFFAOYSA-N 0 1 432.545 1.531 50 0 IDAAMN CC[C@@H](C(=O)NCCN1CCN(Cc2ccccc2)CC1)N1c2cc(C)nn2CCC1=O ZINC000035374430 521841767 /nfs/dbraw/zinc/84/17/67/521841767.db2.gz ZIMVNOHYCLXDDG-NRFANRHFSA-N 0 1 438.576 1.641 50 0 IDAAMN CC[C@H](C)[C@H](NC(=O)C1(c2ccccc2)CCN(C(=O)[C@H]2CSC[NH2+]2)CC1)C(=O)[O-] ZINC000012887253 521955979 /nfs/dbraw/zinc/95/59/79/521955979.db2.gz BIRWOOLCRFITRA-JQHSSLGASA-N 0 1 433.574 1.825 50 0 biogenic IDAAMN CC[C@H](Oc1ccccc1)C(=O)Nc1nnc(S(=O)(=O)NC[C@@H]2CCCO2)s1 ZINC000020486132 522889014 /nfs/dbraw/zinc/88/90/14/522889014.db2.gz RVELTOKXBAMYBM-KBPBESRZSA-N 0 1 426.520 1.792 50 0 IDAAMN COC(=O)C1CCN(C[C@H](O)COc2ccc(CN(C)Cc3nonc3C)cc2)CC1 ZINC000012713156 522914714 /nfs/dbraw/zinc/91/47/14/522914714.db2.gz RAFUUWCFCHZFPP-IBGZPJMESA-N 0 1 432.521 1.635 50 0 IDAAMN COC(=O)CC[C@H](NC(=O)N1CCc2nc[nH]c2[C@@H]1c1cccc(F)c1F)C(=O)OC ZINC000020724166 523119252 /nfs/dbraw/zinc/11/92/52/523119252.db2.gz DZFMOJLTSIXPFE-KSSFIOAISA-N 0 1 436.415 1.840 50 0 IDAAMN COC(=O)CC[C@H](NC(=O)N1CCc2nc[nH]c2[C@@H]1c1ccc(OC)cc1)C(=O)OC ZINC000020763061 523119280 /nfs/dbraw/zinc/11/92/80/523119280.db2.gz ZUWJYCHFZLPDJI-LPHOPBHVSA-N 0 1 430.461 1.570 50 0 biogenic IDAAMN COc1ccc(-c2n[nH]c(SCCCn3c(=O)c4c(ncn4C)n(C)c3=O)n2)cc1 ZINC000012685527 523176787 /nfs/dbraw/zinc/17/67/87/523176787.db2.gz WJJOIYCDYUKUCP-UHFFFAOYSA-N 0 1 427.490 1.410 50 0 IDAAMN CC[C@H]1CN(C(=O)N2CCC(C(=O)NCCN3CCN(C)CC3)CC2)c2ccccc2O1 ZINC000020902412 523228217 /nfs/dbraw/zinc/22/82/17/523228217.db2.gz HBYAQLUCNQRFAU-FQEVSTJZSA-N 0 1 443.592 1.860 50 0 IDAAMN COCCCN1C(=O)[C@@H]2[C@H](C1=O)[C@@H](Cc1ccc(O)cc1)N[C@@]21C(=O)Nc2ccccc21 ZINC000020566863 523292939 /nfs/dbraw/zinc/29/29/39/523292939.db2.gz NKZXHBWKHXAHSY-MTXNFPGFSA-N 0 1 435.480 1.392 50 0 IDAAMN CC[C@H](C(=O)NCCN1CCN(Cc2ccccc2)CC1)N1c2cc(C)nn2CCC1=O ZINC000035374432 523775013 /nfs/dbraw/zinc/77/50/13/523775013.db2.gz ZIMVNOHYCLXDDG-OAQYLSRUSA-N 0 1 438.576 1.641 50 0 IDAAMN COCCN1C(=O)[C@@H]2[C@H](C1=O)[C@H](Cc1ccccc1)N[C@@]21C(=O)Nc2ccc(Cl)cc21 ZINC000020566223 523807643 /nfs/dbraw/zinc/80/76/43/523807643.db2.gz OIKKBCRHDHEIBE-QPXQOZNCSA-N 0 1 439.899 1.950 50 0 IDAAMN COc1ccc(C)cc1S(=O)(=O)NC[C@H](c1ccc2c(c1)OCO2)N1CCN(C)CC1 ZINC000022798340 523849803 /nfs/dbraw/zinc/84/98/03/523849803.db2.gz ZUFKHLQQGVXOJJ-GOSISDBHSA-N 0 1 447.557 1.999 50 0 IDAAMN CN1CCN([C@@H](CNC(=O)C(=O)Nc2ccc(F)cc2F)c2ccc3c(c2)OCO3)CC1 ZINC000020614287 523917568 /nfs/dbraw/zinc/91/75/68/523917568.db2.gz YEBUEAKROUXQJU-SFHVURJKSA-N 0 1 446.454 1.737 50 0 IDAAMN COc1ccc(CNC(=O)C(=O)NC[C@H](c2ccc(OC)cc2)N2CCN(C)CC2)cc1 ZINC000022795260 524044690 /nfs/dbraw/zinc/04/46/90/524044690.db2.gz LSZJDNXSZAOCRX-JOCHJYFZSA-N 0 1 440.544 1.425 50 0 IDAAMN COc1ccccc1NS(=O)(=O)c1cccc(C(=O)N(C)[C@H]2CCS(=O)(=O)C2)c1 ZINC000012732036 524643924 /nfs/dbraw/zinc/64/39/24/524643924.db2.gz XISYSYGDGMKDBZ-HNNXBMFYSA-N 0 1 438.527 1.755 50 0 IDAAMN COc1ccccc1NS(=O)(=O)c1ccc(C(=O)N[C@]2(C)CCS(=O)(=O)C2)cc1 ZINC000022741128 524646079 /nfs/dbraw/zinc/64/60/79/524646079.db2.gz HPVRZDHCWIDFPQ-LJQANCHMSA-N 0 1 438.527 1.803 50 0 IDAAMN C[C@@H](CNS(=O)(=O)c1ccc(N2C(=O)C(C)(C)CS2(=O)=O)cc1)N1CCCC1 ZINC000011998513 524745248 /nfs/dbraw/zinc/74/52/48/524745248.db2.gz XQSKYOKDTRCXIY-AWEZNQCLSA-N 0 1 429.564 1.152 50 0 IDAAMN COc1ccc(S(=O)(=O)N(CCC(=O)N2CCNCC2)Cc2cccc(OC)c2)cc1 ZINC000021534243 525014856 /nfs/dbraw/zinc/01/48/56/525014856.db2.gz HDKGMQAVZUVVHD-UHFFFAOYSA-N 0 1 447.557 1.717 50 0 IDAAMN COc1ccc(S(=O)(=O)NC[C@H](c2ccc3c(c2)OCO3)N2CCN(C)CC2)cc1 ZINC000022851633 525064527 /nfs/dbraw/zinc/06/45/27/525064527.db2.gz LYYHJWJRFNEDFI-LJQANCHMSA-N 0 1 433.530 1.691 50 0 IDAAMN CS(=O)(=O)Nc1ccccc1C(=O)Nc1ccc(NC(=O)CN2CCOCC2)cc1 ZINC000012753567 525226448 /nfs/dbraw/zinc/22/64/48/525226448.db2.gz FQVZZZKHTNUAPM-UHFFFAOYSA-N 0 1 432.502 1.581 50 0 IDAAMN Cc1ccnc(NS(=O)(=O)c2ccc(NC(=O)c3nc(-c4cnccn4)no3)cc2)n1 ZINC000042381536 525697688 /nfs/dbraw/zinc/69/76/88/525697688.db2.gz XTXBJHCAZGWHFR-UHFFFAOYSA-N 0 1 438.429 1.678 50 0 IDAAMN COc1cccc(-n2c(=O)[nH]c([O-])c([C@H]3[NH2+]CCc4cc(OC)c(OC)cc43)c2=O)c1 ZINC000020519144 525742924 /nfs/dbraw/zinc/74/29/24/525742924.db2.gz ORSJLFFXTGOHRE-IBGZPJMESA-N 0 1 425.441 1.492 50 0 biogenic IDAAMN O=C(NC[C@@H](c1ccco1)N1CCCC1)c1ccc(S(=O)(=O)N2CCOCC2)cc1 ZINC000012677162 526492702 /nfs/dbraw/zinc/49/27/02/526492702.db2.gz AORSJTXAVVLNSA-IBGZPJMESA-N 0 1 433.530 1.867 50 0 IDAAMN O=C1Nc2ccccc2[C@]12N[C@@H](Cc1ccc(O)cc1)[C@@H]1C(=O)N(C[C@H]3CCCO3)C(=O)[C@@H]12 ZINC000020758807 527091312 /nfs/dbraw/zinc/09/13/12/527091312.db2.gz RCCFYGVMSRDYLO-IJEZHKBASA-N 0 1 447.491 1.534 50 0 biogenic IDAAMN Cn1cc(-c2cc3n(n2)CCC(=O)N3CC(=O)NCCN2CCN(C)CC2)c2ccccc21 ZINC000021937655 527131100 /nfs/dbraw/zinc/13/11/00/527131100.db2.gz SKDKBPHYQSNRLG-UHFFFAOYSA-N 0 1 449.559 1.142 50 0 IDAAMN CN(C)S(=O)(=O)c1ccc(C(=O)NCCCN2CCN(c3ccccc3)CC2)cc1 ZINC000011853363 536105004 /nfs/dbraw/zinc/10/50/04/536105004.db2.gz WGAOPVWPMKAEML-UHFFFAOYSA-N 0 1 430.574 1.879 50 0 IDAAMN CCC[C@@H](O)CN1CCN(Cc2nc(C(=O)N3CCN(c4ccccc4)CC3)co2)CC1 ZINC000034677727 555795994 /nfs/dbraw/zinc/79/59/94/555795994.db2.gz PPMNCWWZEIHNRT-OAQYLSRUSA-N 0 1 441.576 1.916 50 0 IDAAMN Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=O)CSc3nncn3C)cc2)n1 ZINC000002751049 555810393 /nfs/dbraw/zinc/81/03/93/555810393.db2.gz QLIIPAZLNICTJS-UHFFFAOYSA-N 0 1 433.519 1.754 50 0 IDAAMN CCN1CCCC[C@H]1C(=O)N1CC(=O)N(CCC(=O)OC)C[C@H](OCc2ccncc2)C1 ZINC000014542326 556082963 /nfs/dbraw/zinc/08/29/63/556082963.db2.gz SCFNHEYYWHYDJK-PMACEKPBSA-N 0 1 446.548 1.075 50 0 IDAAMN COc1ccc(OC)c(NC(=O)CSc2nc(N)c(NC(=O)c3ccco3)c(=O)[nH]2)c1 ZINC000002712524 556122364 /nfs/dbraw/zinc/12/23/64/556122364.db2.gz WUYMCRIOEUCVMC-UHFFFAOYSA-N 0 1 445.457 1.945 50 0 IDAAMN CN(C)c1ccc(NC(=O)C(=O)NC[C@@H](c2ccc(F)cc2)N2CCN(C)CC2)cc1 ZINC000022776840 556237162 /nfs/dbraw/zinc/23/71/62/556237162.db2.gz VUZYPZIOSLLQNZ-NRFANRHFSA-N 0 1 427.524 1.935 50 0 IDAAMN O=c1c(C(c2ccccc2F)c2c(O)nc3n(c2=O)CCS3)c(O)nc2n1CCS2 ZINC000013809979 556311585 /nfs/dbraw/zinc/31/15/85/556311585.db2.gz IHQFXOKAASPXHA-UHFFFAOYSA-N 0 1 446.485 1.742 50 0 IDAAMN COCCN1C(=O)N(Cc2cccc(OC)c2)C(=O)C12CCN(Cc1cnn(C)c1)CC2 ZINC000014749644 556443012 /nfs/dbraw/zinc/44/30/12/556443012.db2.gz TTYOBKRLPLDUHS-UHFFFAOYSA-N 0 1 441.532 1.874 50 0 IDAAMN NC(=O)CN1C(=O)N(CCc2ccccc2)C2(CCN(Cc3cccc(O)c3)CC2)C1=O ZINC000014754830 556444671 /nfs/dbraw/zinc/44/46/71/556444671.db2.gz FJTVSTBKCJYTPX-UHFFFAOYSA-N 0 1 436.512 1.719 50 0 IDAAMN CC(C)CN(C(=O)CN1CCC(C)CC1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O 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562968218 /nfs/dbraw/zinc/96/82/18/562968218.db2.gz FFTRHVDGDZQWAA-UHFFFAOYSA-N 0 1 425.850 1.996 50 0 IDAAMN CCCN1CCN(C(=O)CCCNC(=O)Cn2cnc3sc(C)c(C)c3c2=O)CC1 ZINC000020103897 563023624 /nfs/dbraw/zinc/02/36/24/563023624.db2.gz WYOLUUMPRMSOOI-UHFFFAOYSA-N 0 1 433.578 1.525 50 0 IDAAMN Cn1cccc(C(=O)N2CCC(CNS(=O)(=O)c3c(F)cccc3F)CC2)c1=O ZINC000043959839 568744475 /nfs/dbraw/zinc/74/44/75/568744475.db2.gz STFIMQAHRUOHGK-UHFFFAOYSA-N 0 1 425.457 1.494 50 0 IDAAMN COc1ccc(OC)c(S(=O)(=O)N(CC(=O)N2CCNCC2)Cc2ccccc2)c1 ZINC000015864179 568849479 /nfs/dbraw/zinc/84/94/79/568849479.db2.gz YTZYLWHIGXOGTR-UHFFFAOYSA-N 0 1 433.530 1.327 50 0 IDAAMN Cc1ccc2c(c1)[C@@]1(N[C@H](CCC(N)=O)[C@H]3C(=O)N(CCc4ccccc4)C(=O)[C@H]31)C(=O)N2 ZINC000015959801 568860484 /nfs/dbraw/zinc/86/04/84/568860484.db2.gz ZELGVVJNMXXSOY-ZHBILRMLSA-N 0 1 446.507 1.224 50 0 biogenic IDAAMN CN1CC[N@@H+](CCCNC(=O)CNC(=O)Cc2cccc(F)c2)[C@@H](c2ccccc2)C1 ZINC000226885344 568885562 /nfs/dbraw/zinc/88/55/62/568885562.db2.gz 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/nfs/dbraw/zinc/35/91/67/569359167.db2.gz GZYPGCBSGDTLGX-UHFFFAOYSA-N 0 1 436.442 1.976 50 0 IDAAMN COC(=O)c1cncc(NS(=O)(=O)c2ccc(NS(=O)(=O)C(C)C)c(F)c2)c1 ZINC000095444302 569367001 /nfs/dbraw/zinc/36/70/01/569367001.db2.gz QCCJVQBZCPWBGQ-UHFFFAOYSA-N 0 1 431.467 1.958 50 0 IDAAMN Cc1ccn2c(c1)ncc(C(=O)NC[C@H]1CN(C(=O)Nc3ccccc3)[C@H]3CC[N@H+]1C3)c2=O ZINC000095452855 569368035 /nfs/dbraw/zinc/36/80/35/569368035.db2.gz CGAUSTPLBSBUSV-OALUTQOASA-N 0 1 446.511 1.723 50 0 IDAAMN Cc1ccn2c(c1)ncc(C(=O)NC[C@H]1CN(C(=O)Nc3ccccc3)[C@H]3CCN1C3)c2=O ZINC000095452855 569368036 /nfs/dbraw/zinc/36/80/36/569368036.db2.gz CGAUSTPLBSBUSV-OALUTQOASA-N 0 1 446.511 1.723 50 0 IDAAMN CN1CC[NH+](CCCNC(=O)c2ccc3c(c2)[n-]c(=S)n(C[C@@H]2CCCO2)c3=O)CC1 ZINC000020643856 569374884 /nfs/dbraw/zinc/37/48/84/569374884.db2.gz BUNSPWQOMVOLRY-KRWDZBQOSA-N 0 1 445.589 1.232 50 0 IDAAMN COc1ccccc1NS(=O)(=O)c1cccc(C(=O)Nc2c(C)[nH]c(=O)[nH]c2=O)c1 ZINC000095964553 569377186 /nfs/dbraw/zinc/37/71/86/569377186.db2.gz 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COC(=O)C1C(CN2CCN(c3ncccn3)CC2)=NC(=O)N[C@@H]1c1cccc(Cl)c1 ZINC000057415113 569434010 /nfs/dbraw/zinc/43/40/10/569434010.db2.gz DBHKZARGZGJIQC-GOSISDBHSA-N 0 1 442.907 1.733 50 0 IDAAMN COC(=O)/C=C/c1cc(OC)c(OC)c(S(=O)(=O)Nc2ccc(-n3cnnn3)cc2)c1 ZINC000058166949 569449451 /nfs/dbraw/zinc/44/94/51/569449451.db2.gz PRAOSULDGYCSGA-RUDMXATFSA-N 0 1 445.457 1.667 50 0 IDAAMN O=C(NCCCN1CCN(c2ccccc2)CC1)C1CCN(c2ccc3nncn3n2)CC1 ZINC000031239212 569455045 /nfs/dbraw/zinc/45/50/45/569455045.db2.gz XUJDIDQDYVROMZ-UHFFFAOYSA-N 0 1 448.575 1.669 50 0 IDAAMN CCN1CCC[C@@H]1CNC(=O)C(=O)c1cn(CC(=O)N2CCOCC2)c2ccccc12 ZINC000004272305 569461680 /nfs/dbraw/zinc/46/16/80/569461680.db2.gz NPZKXLBZMSFXQD-QGZVFWFLSA-N 0 1 426.517 1.283 50 0 IDAAMN CCOC(=O)C1C(CN2CCN(C(C)=O)CC2)=NC(=O)N[C@H]1c1ccc(SC)cc1 ZINC000067286965 569467091 /nfs/dbraw/zinc/46/70/91/569467091.db2.gz TVTOSGSIPMGMDU-IBGZPJMESA-N 0 1 432.546 1.744 50 0 IDAAMN CCOC(=O)C1CCN(CC2=C(C(=O)OC)[C@H](c3cccc(OC)c3)NC(=O)N2)CC1 ZINC000067287806 569467285 /nfs/dbraw/zinc/46/72/85/569467285.db2.gz QDDSTWUPBOBQLJ-IBGZPJMESA-N 0 1 431.489 1.751 50 0 IDAAMN CCOC(=O)C1C(CN2CCN(C(=O)OCC)CC2)=NC(=O)N[C@@H]1c1cccc(F)c1 ZINC000067287280 569467316 /nfs/dbraw/zinc/46/73/16/569467316.db2.gz DKRQKINHNVBLQS-GOSISDBHSA-N 0 1 434.468 1.771 50 0 IDAAMN O=C(CNC(=O)c1c[nH]c2ccccc2c1=O)N1CCN(C(=O)N2CCCCC2)CC1 ZINC000040145225 569492110 /nfs/dbraw/zinc/49/21/10/569492110.db2.gz VUFOWDOXUJGKLR-UHFFFAOYSA-N 0 1 425.489 1.008 50 0 IDAAMN O=C1Nc2ccccc2[C@@]12N[C@@H](Cc1ccccc1)[C@H]1C(=O)N(C[C@@H]3CCCO3)C(=O)[C@H]12 ZINC000009045635 569498132 /nfs/dbraw/zinc/49/81/32/569498132.db2.gz QWTPFGWYUWQUJX-DVNZQXEZSA-N 0 1 431.492 1.829 50 0 IDAAMN CCn1cc(C(=O)N[C@@H](CC(C)C)C(=O)NCCN(C)C)c(=O)c2cc3c(cc21)OCO3 ZINC000009135032 569507087 /nfs/dbraw/zinc/50/70/87/569507087.db2.gz LITXIBSYFQZWKD-KRWDZBQOSA-N 0 1 444.532 1.572 50 0 IDAAMN Cc1oc(NC(=O)COC(=O)c2ccccc2NS(C)(=O)=O)c2c1c(C)n[nH]c2=O ZINC000009468892 569538722 /nfs/dbraw/zinc/53/87/22/569538722.db2.gz QCYJXLUSKAKWBB-UHFFFAOYSA-N 0 1 434.430 1.300 50 0 IDAAMN Cn1cccc1[C@@H]1CCCN1CC(=O)N1CCN(S(=O)(=O)c2cccc(F)c2)CC1 ZINC000009620180 569553390 /nfs/dbraw/zinc/55/33/90/569553390.db2.gz ZGDKKGHVOGFZRQ-FQEVSTJZSA-N 0 1 434.537 1.834 50 0 IDAAMN COc1ccc(S(=O)(=O)N2CCOCC2)cc1NS(=O)(=O)c1ccc(C)cc1 ZINC000009631578 569553780 /nfs/dbraw/zinc/55/37/80/569553780.db2.gz IWWGBRNLBJOXGN-UHFFFAOYSA-N 0 1 426.516 1.825 50 0 IDAAMN CN(C(=O)CSc1nc(-c2ccc(Br)cc2)n[nH]1)[C@@H]1CCS(=O)(=O)C1 ZINC000009715507 569563087 /nfs/dbraw/zinc/56/30/87/569563087.db2.gz LHAQRUDUNUGAOD-GFCCVEGCSA-N 0 1 445.364 1.972 50 0 IDAAMN CCOc1nc(F)cc2nc(S(=O)(=O)Nc3c(Cl)cccc3C(=O)OC)nn21 ZINC000000900525 291321600 /nfs/dbraw/zinc/32/16/00/291321600.db2.gz BIKACRYIQSLICJ-UHFFFAOYSA-N 0 1 429.817 1.903 50 0 endogenous,in-man IDAAMN O=C(CN1C(=O)COc2ccccc21)Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1 ZINC000009222476 132309504 /nfs/dbraw/zinc/30/95/04/132309504.db2.gz RNUHORPVXKTKDB-UHFFFAOYSA-N 0 1 439.453 1.642 50 0 IDAAMN CCOC(=O)C1=C(CN2CCN(C)CC2)N(C)C(=O)N[C@H]1c1cccc(OC)c1OC ZINC000035991173 520515207 /nfs/dbraw/zinc/51/52/07/520515207.db2.gz WURMNRLDMRTHBP-IBGZPJMESA-N 0 1 432.521 1.465 50 0 IDAAMN CCOC(=O)C1=C(CN2CCN(c3ncccn3)CC2)NC(=O)N[C@@H]1c1ccc(C)cc1 ZINC000020560312 520516543 /nfs/dbraw/zinc/51/65/43/520516543.db2.gz WTXWJHXWELLQOM-HXUWFJFHSA-N 0 1 436.516 1.778 50 0 IDAAMN CCOC(=O)C1C(COC(=O)c2nc3nccc(C)n3n2)=NC(=O)N[C@@H]1c1ccccc1 ZINC000012859068 520522993 /nfs/dbraw/zinc/52/29/93/520522993.db2.gz JKADQOAAKDTKEL-MRXNPFEDSA-N 0 1 436.428 1.461 50 0 IDAAMN COc1cc(CN2CCc3nnc([C@H](NS(C)(=O)=O)C(C)C)n3CC2)cc(OC)c1 ZINC000012279902 522402130 /nfs/dbraw/zinc/40/21/30/522402130.db2.gz VKKRYYGUQHXWEQ-LJQANCHMSA-N 0 1 437.566 1.600 50 0 IDAAMN COC(=O)[C@@H]1CCCN1C(=O)Cc1ccc(N2CCC(NCc3nonc3C)CC2)cc1 ZINC000012149924 523693015 /nfs/dbraw/zinc/69/30/15/523693015.db2.gz GBXKLZXLUDYIMN-NRFANRHFSA-N 0 1 441.532 1.843 50 0 IDAAMN CN1CCN(CCNC(=O)[C@H]2CCCN(c3ncnc4c3nc3n4CCCCC3)C2)CC1 ZINC000020556961 523902261 /nfs/dbraw/zinc/90/22/61/523902261.db2.gz DBOLLVRCWCZTER-SFHVURJKSA-N 0 1 440.596 1.133 50 0 IDAAMN CN1CCN([C@@H](CNC(=O)C(=O)NCc2ccc3c(c2)OCO3)c2ccc(F)cc2)CC1 ZINC000022795795 523916933 /nfs/dbraw/zinc/91/69/33/523916933.db2.gz KCGFFGJSYLQLBB-IBGZPJMESA-N 0 1 442.491 1.276 50 0 IDAAMN CN1CCN([C@H](CNC(=O)C(=O)NCc2ccc(F)cc2)c2ccc3c(c2)OCO3)CC1 ZINC000022851248 523919376 /nfs/dbraw/zinc/91/93/76/523919376.db2.gz CFVUXYDQEBYANV-LJQANCHMSA-N 0 1 442.491 1.276 50 0 IDAAMN CN1CCN([C@H](CNC(=O)C(=O)Nc2ccc3c(c2)OCO3)c2ccc(F)cc2)CC1 ZINC000022796257 523919724 /nfs/dbraw/zinc/91/97/24/523919724.db2.gz XCJOKNRAVYGAPC-GOSISDBHSA-N 0 1 428.464 1.598 50 0 IDAAMN CN1CCN(c2ccc(NC(=O)[C@@H]3CCCN3S(=O)(=O)c3ccc(F)cc3)cn2)CC1 ZINC000022416436 523925929 /nfs/dbraw/zinc/92/59/29/523925929.db2.gz DVQGJCZXTCSAFW-IBGZPJMESA-N 0 1 447.536 1.764 50 0 IDAAMN COc1ccc(CN2CCc3nnc(CCNC(=O)c4ccoc4)n3CC2)c(OC)c1 ZINC000020784549 524039954 /nfs/dbraw/zinc/03/99/54/524039954.db2.gz JNPMVJGWBWVQOV-UHFFFAOYSA-N 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557704756 /nfs/dbraw/zinc/70/47/56/557704756.db2.gz LOECRDYILAHGBB-GASCZTMLSA-N 0 1 436.534 1.377 50 0 IDAAMN Cc1nc2c(n1[C@@H]1CCN(C(=O)CCNC3=NS(=O)(=O)c4ccccc43)C1)CCCC2 ZINC000225735839 557770468 /nfs/dbraw/zinc/77/04/68/557770468.db2.gz VXCBQTXGCISVNB-MRXNPFEDSA-N 0 1 441.557 1.973 50 0 IDAAMN O=C(CNS(=O)(=O)c1ccccc1C(F)(F)F)N1CC[C@H](CN2CCOCC2)C1 ZINC000225808731 557779543 /nfs/dbraw/zinc/77/95/43/557779543.db2.gz IWFSFIOIETVXKS-CQSZACIVSA-N 0 1 435.468 1.164 50 0 IDAAMN O=C(CNS(=O)(=O)c1ccccc1C(F)(F)F)N1CC[C@@H](CN2CCOCC2)C1 ZINC000225808754 557779623 /nfs/dbraw/zinc/77/96/23/557779623.db2.gz IWFSFIOIETVXKS-AWEZNQCLSA-N 0 1 435.468 1.164 50 0 IDAAMN O=C(CN1CCC12CCOCC2)N1CCN(S(=O)(=O)c2ccc(Cl)s2)CC1 ZINC000241316790 557846202 /nfs/dbraw/zinc/84/62/02/557846202.db2.gz LUXURAQBLOIAJV-UHFFFAOYSA-N 0 1 433.983 1.489 50 0 IDAAMN COc1ccc([C@H](CC(=O)NCCNC(C)=O)c2c(O)cc(C)oc2=O)c(OC)c1OC ZINC000263585208 568758901 /nfs/dbraw/zinc/75/89/01/568758901.db2.gz GHVWNTJKAOBQQI-HNNXBMFYSA-N 0 1 448.472 1.454 50 0 biogenic IDAAMN Cn1c2nc(N3CCN(Cc4ccccc4)CC3)n(Cc3ccccc3F)c2c(=O)[nH]c1=O ZINC000001268974 568775614 /nfs/dbraw/zinc/77/56/14/568775614.db2.gz ZWMMFQUZEVHJHR-UHFFFAOYSA-N 0 1 448.502 1.933 50 0 IDAAMN CCN1CCN(c2ccc(CNC(=O)CCCC[C@@H]3SC[C@@H]4NC(=O)N[C@@H]43)cn2)CC1 ZINC000084789399 568801281 /nfs/dbraw/zinc/80/12/81/568801281.db2.gz IWPYIAIVWWMPBW-WFXMLNOXSA-N 0 1 446.621 1.566 50 0 IDAAMN CCCNc1ccc(S(N)(=O)=O)cc1NS(=O)(=O)c1cccc(C(=O)OC)c1 ZINC000026540763 568880255 /nfs/dbraw/zinc/88/02/55/568880255.db2.gz HOHBGYZWFLGSCH-UHFFFAOYSA-N 0 1 427.504 1.743 50 0 IDAAMN CCn1c2c(C(=O)NC[C@@H]3CCCO3)cnn2c(=O)c2c1CCN(Cc1ccccc1)C2 ZINC000064835857 568968997 /nfs/dbraw/zinc/96/89/97/568968997.db2.gz LBADFSSVVKVLDJ-SFHVURJKSA-N 0 1 435.528 1.983 50 0 IDAAMN CCOc1cccc(-c2nc3c(c(C(N)=O)n2)n(C)c(=O)n3-c2ccc3c(c2)OCO3)c1O ZINC000064965790 569000967 /nfs/dbraw/zinc/00/09/67/569000967.db2.gz TXOKEXIYBBFOAN-UHFFFAOYSA-N 0 1 449.423 1.718 50 0 IDAAMN 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568875991 /nfs/dbraw/zinc/87/59/91/568875991.db2.gz KYFOBCAKEOVYOC-UHFFFAOYSA-N 0 1 435.527 1.820 50 0 IDAAMN C[C@@H]1C[C@H](C)CN(C(=O)c2c[nH]c3ccc(S(=O)(=O)N4CCOCC4)cc3c2=O)C1 ZINC000006296583 568882365 /nfs/dbraw/zinc/88/23/65/568882365.db2.gz AQNRNGKFUIFONJ-GASCZTMLSA-N 0 1 433.530 1.667 50 0 IDAAMN CCOC(=O)[C@@H]1CCCN([C@H](C)C(=O)N2CCN(S(=O)(=O)c3ccccc3)CC2)C1 ZINC000036408666 568905772 /nfs/dbraw/zinc/90/57/72/568905772.db2.gz JVCFOTLYRLWUKM-QZTJIDSGSA-N 0 1 437.562 1.183 50 0 IDAAMN CN1CCN(CCOc2ccc(NC(=O)C(=O)NCCc3cccc(O)c3)cc2)CC1 ZINC000089382700 568921329 /nfs/dbraw/zinc/92/13/29/568921329.db2.gz JZWKFLGFVZCUPL-UHFFFAOYSA-N 0 1 426.517 1.316 50 0 IDAAMN Cn1c2c(C(=O)NCc3cccnc3)cnn2c(=O)c2c1CCN(Cc1ccccc1)C2 ZINC000064836060 568969187 /nfs/dbraw/zinc/96/91/87/568969187.db2.gz ZJPUNBKVCZPOJL-UHFFFAOYSA-N 0 1 428.496 1.916 50 0 IDAAMN O=C(c1[nH]nc2ccccc21)N1CCN(S(=O)(=O)c2cccc3nsnc32)CC1 ZINC000036329390 569001863 /nfs/dbraw/zinc/00/18/63/569001863.db2.gz 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O=C1Nc2ccccc2[C@@]12N[C@@H](Cc1ccccc1)[C@H]1C(=O)N(C[C@H]3CCCO3)C(=O)[C@@H]12 ZINC000253487810 569283007 /nfs/dbraw/zinc/28/30/07/569283007.db2.gz QWTPFGWYUWQUJX-WEAVEQPUSA-N 0 1 431.492 1.829 50 0 IDAAMN O=C(CSCc1nc2sc3c(c2c(=O)[nH]1)CCC3)N1CC[C@H](CN2CCOCC2)C1 ZINC000078878527 569319890 /nfs/dbraw/zinc/31/98/90/569319890.db2.gz NYZHANYQZSFEDM-CQSZACIVSA-N 0 1 448.614 1.887 50 0 IDAAMN CCOC(=O)c1c(C)c(C(=O)NC)sc1NC(=O)CN[C@@](C)(CC)CC(=O)OC ZINC000079075173 569324715 /nfs/dbraw/zinc/32/47/15/569324715.db2.gz WCGMWYWQCGTKAS-IBGZPJMESA-N 0 1 427.523 1.853 50 0 IDAAMN CN(C[C@@H](O)CN1CCN(C)CC1)C(=O)[C@@H]1CCCN(C(=O)c2ccc(Cl)cc2)C1 ZINC000095406735 569364688 /nfs/dbraw/zinc/36/46/88/569364688.db2.gz TWYISXCDROWVAC-UYAOXDASSA-N 0 1 436.984 1.259 50 0 IDAAMN CCS(=O)(=O)C[C@@H](C)NC(=O)c1cc(S(=O)(=O)NCc2ccccc2)ccc1O ZINC000095451536 569367886 /nfs/dbraw/zinc/36/78/86/569367886.db2.gz ITVWJGGLNUDEFC-CQSZACIVSA-N 0 1 440.543 1.424 50 0 IDAAMN COC(=O)c1cc(S(=O)(=O)Nc2ccnnc2C)ccc1I 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COc1ccc(-c2cc(C(=O)N3CCN(C)CC3)n[nH]2)cc1S(=O)(=O)N1CCCC1 ZINC000015860804 568848044 /nfs/dbraw/zinc/84/80/44/568848044.db2.gz XVPBCUYBBMFHPR-UHFFFAOYSA-N 0 1 433.534 1.257 50 0 IDAAMN COc1ccc(Cl)cc1S(=O)(=O)N(CC(=O)N1CCNCC1)Cc1ccccc1 ZINC000015864185 568849502 /nfs/dbraw/zinc/84/95/02/568849502.db2.gz NABBZRWWDWEJSD-UHFFFAOYSA-N 0 1 437.949 1.971 50 0 IDAAMN COc1cccc(CN(CC(=O)N2CCNCC2)S(=O)(=O)c2ccc(C)cc2C)c1 ZINC000015864236 568849708 /nfs/dbraw/zinc/84/97/08/568849708.db2.gz GDVGSODEPQHTQF-UHFFFAOYSA-N 0 1 431.558 1.935 50 0 IDAAMN COc1ccc(S(=O)(=O)N(CC(=O)N2CCNCC2)Cc2cccc(C)c2)cc1OC ZINC000015864299 568849760 /nfs/dbraw/zinc/84/97/60/568849760.db2.gz CXAWLYJDZKJBJM-UHFFFAOYSA-N 0 1 447.557 1.635 50 0 IDAAMN Cc1cccc(C)c1N1C(=O)[C@@H]2[C@H](C1=O)[C@H](CCC(N)=O)N[C@@]21c2ccccc2NC1=O ZINC000015958473 568860342 /nfs/dbraw/zinc/86/03/42/568860342.db2.gz JDNBUCYFCINGLN-DOGKRZLPSA-N 0 1 432.480 1.494 50 0 biogenic IDAAMN 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CCCCN1CCN(C(=O)[C@@H]2CCc3nc(N4CCN(C(C)=O)CC4)sc3C2)CC1 ZINC000065273762 569128262 /nfs/dbraw/zinc/12/82/62/569128262.db2.gz ZGNLEUMLBMSTEE-GOSISDBHSA-N 0 1 433.622 1.861 50 0 IDAAMN O=C([O-])[C@H](CC(=O)Nc1ccc2c(c1)OCCO2)CN1CCN(CC[NH+]2CCCC2)CC1 ZINC000071283926 569150817 /nfs/dbraw/zinc/15/08/17/569150817.db2.gz KXQIDEDTLDQZEM-GOSISDBHSA-N 0 1 446.548 1.201 50 0 IDAAMN COc1ccc(OC)c(S(=O)(=O)N2CCN(c3nc(C)cc(N4CCCC4)n3)CC2)c1 ZINC000017012670 569170569 /nfs/dbraw/zinc/17/05/69/569170569.db2.gz BOOBRKZTHNBVRH-UHFFFAOYSA-N 0 1 447.561 1.913 50 0 IDAAMN O=C(NCCn1ncc2c1ncnc2N1CCN(Cc2ccccc2)CC1)c1cnccn1 ZINC000017179117 569175698 /nfs/dbraw/zinc/17/56/98/569175698.db2.gz LPICZHKTNYCFJL-UHFFFAOYSA-N 0 1 443.515 1.369 50 0 IDAAMN COc1cc2c(cc1OC)[C@H](c1c([O-])[nH]c(=O)n(-c3ccccc3OC)c1=O)[NH2+]CC2 ZINC000017197644 569175779 /nfs/dbraw/zinc/17/57/79/569175779.db2.gz WWAUVWRFABKIIP-LJQANCHMSA-N 0 1 425.441 1.492 50 0 biogenic IDAAMN CC(C)(C)OC[C@@H](O)CN1CCN(CCNS(=O)(=O)c2cccc(Cl)c2)CC1 ZINC000252508977 569188490 /nfs/dbraw/zinc/18/84/90/569188490.db2.gz XZWHFCMDRYDKMC-KRWDZBQOSA-N 0 1 434.002 1.412 50 0 IDAAMN COc1ccc(NC(=O)CN(C)[C@H]2CCC[C@@H]2O)cc1S(=O)(=O)N1CCCCC1 ZINC000079045822 569323129 /nfs/dbraw/zinc/32/31/29/569323129.db2.gz IBTNRIZEGJDDLD-IRXDYDNUSA-N 0 1 425.551 1.654 50 0 IDAAMN CCOC(=O)C1C(CN2CCC(C(N)=O)CC2)=NC(=O)N[C@@H]1c1ccc(OC(C)C)cc1 ZINC000020214382 569356553 /nfs/dbraw/zinc/35/65/53/569356553.db2.gz ZURSWILDRQHTFW-HXUWFJFHSA-N 0 1 444.532 1.842 50 0 IDAAMN CCOC(=O)C1=C(CN2CCN(CC)CC2)N(C)C(=O)N[C@@H]1c1cc(OC)cc(OC)c1 ZINC000096210251 569386424 /nfs/dbraw/zinc/38/64/24/569386424.db2.gz KERQABHQBBAKSA-OAQYLSRUSA-N 0 1 446.548 1.855 50 0 IDAAMN COc1ccc(-c2ccc(=O)n(-c3c(C)noc3C)n2)cc1S(=O)(=O)NCCN(C)C ZINC000096324013 569395600 /nfs/dbraw/zinc/39/56/00/569395600.db2.gz VDOQYZYDRJRHJQ-UHFFFAOYSA-N 0 1 447.517 1.353 50 0 IDAAMN O=C(Cc1ccccc1)NCC(=O)N1CCN(C(=O)c2cc(-c3ccncc3)[nH]n2)CC1 ZINC000096324830 569396129 /nfs/dbraw/zinc/39/61/29/569396129.db2.gz PTTRFKXMKSPTRI-UHFFFAOYSA-N 0 1 432.484 1.115 50 0 IDAAMN CCOC(=O)C1C(CN2CCC(C(N)=O)CC2)=NC(=O)N[C@@H]1c1ccc(OCC)cc1 ZINC000057415501 569434106 /nfs/dbraw/zinc/43/41/06/569434106.db2.gz VMGZKUZGOLEXTG-LJQANCHMSA-N 0 1 430.505 1.454 50 0 IDAAMN CCOC(=O)C1C(CN2CCC(C(N)=O)CC2)=NC(=O)N[C@H]1c1ccccc1OCC ZINC000057415829 569434238 /nfs/dbraw/zinc/43/42/38/569434238.db2.gz ROWBZNWQXMJMCU-IBGZPJMESA-N 0 1 430.505 1.454 50 0 IDAAMN Cn1c(N)c(C(=O)CSc2nc(-c3ccc(Cl)cc3Cl)n[nH]2)c(=O)n(C)c1=O ZINC000003378602 569448719 /nfs/dbraw/zinc/44/87/19/569448719.db2.gz BCJPQMHRJUWAKF-UHFFFAOYSA-N 0 1 441.300 1.733 50 0 IDAAMN COC(=O)C[C@H](NC(=O)N1CCc2nc[nH]c2[C@@H]1c1ccc(Cl)cc1F)C(=O)OC ZINC000031808315 569457548 /nfs/dbraw/zinc/45/75/48/569457548.db2.gz JVLAOMGRSXSNLH-YOEHRIQHSA-N 0 1 438.843 1.964 50 0 IDAAMN COC(=O)C[C@H](NC(=O)N1CCc2nc[nH]c2[C@H]1c1ccc(OC)cc1F)C(=O)OC ZINC000031810566 569457700 /nfs/dbraw/zinc/45/77/00/569457700.db2.gz NKLDNPWHTWWIHH-MAUKXSAKSA-N 0 1 434.424 1.319 50 0 IDAAMN 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/nfs/dbraw/zinc/52/80/84/569528084.db2.gz XZSKMFIKMGPJPU-UHFFFAOYSA-N 0 1 428.455 1.599 50 0 IDAAMN O=C(COc1cc(O)c2c(=O)cc(-c3ccccc3)oc2c1)N[C@H]1CCS(=O)(=O)C1 ZINC000009410390 569531343 /nfs/dbraw/zinc/53/13/43/569531343.db2.gz WIOUQTGYNRPRCA-AWEZNQCLSA-N 0 1 429.450 1.848 50 0 biogenic IDAAMN O=S(=O)(NCC1CCN(S(=O)(=O)c2cccnc2)CC1)c1c(F)cccc1F ZINC000070924468 569563527 /nfs/dbraw/zinc/56/35/27/569563527.db2.gz MKOQGUQMYNFOLO-UHFFFAOYSA-N 0 1 431.486 1.739 50 0 IDAAMN O=C(c1c[nH]c2ccc(S(=O)(=O)Nc3ccccc3F)cc2c1=O)N1CCOCC1 ZINC000009833876 569570375 /nfs/dbraw/zinc/57/03/75/569570375.db2.gz IRTSWCLVKJAOFQ-UHFFFAOYSA-N 0 1 431.445 1.940 50 0 IDAAMN CS(=O)(=O)Nc1ccccc1C(=O)OCC(=O)N1CCN(c2ccc(F)cc2)CC1 ZINC000010265743 132335303 /nfs/dbraw/zinc/33/53/03/132335303.db2.gz MOOSXUSSACJKLN-UHFFFAOYSA-N 0 1 435.477 1.703 50 0 IDAAMN CN1CCN(c2ccc(NC(=O)c3cccc(N4C(=O)CCS4(=O)=O)c3)cc2)CC1 ZINC000011859483 132340712 /nfs/dbraw/zinc/34/07/12/132340712.db2.gz VVKSLMYRVNVVPX-UHFFFAOYSA-N 0 1 428.514 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432.521 1.270 50 0 IDAAMN O=C(CNC(=O)c1c[nH]c2ccccc2c1=O)N1CCC[C@@H]1c1nnc2n1CCCCC2 ZINC000048299910 557061628 /nfs/dbraw/zinc/06/16/28/557061628.db2.gz GZZXMMAXIGWKSU-GOSISDBHSA-N 0 1 434.500 1.940 50 0 IDAAMN CN(C)[C@@H](CNC(=O)CNC(=O)c1cccc(S(=O)(=O)N(C)C)c1)c1ccsc1 ZINC000023133228 557066716 /nfs/dbraw/zinc/06/67/16/557066716.db2.gz XIOLOGABOGDALZ-KRWDZBQOSA-N 0 1 438.575 1.147 50 0 IDAAMN O=C(CCc1nc2ccccc2c(=O)[nH]1)NCCN1C[C@H]2C[C@@H](C1)c1cccc(=O)n1C2 ZINC000583652701 557242278 /nfs/dbraw/zinc/24/22/78/557242278.db2.gz BSQQUWMOHZIHOC-SJORKVTESA-N 0 1 433.512 1.665 50 0 biogenic IDAAMN O=C(c1ccc2c(c1)C(=O)N(CCc1ccccc1)C2=O)N1CCOC[C@H]1c1nnc[nH]1 ZINC000408516453 557411992 /nfs/dbraw/zinc/41/19/92/557411992.db2.gz GVTVPLUYSPNORJ-IBGZPJMESA-N 0 1 431.452 1.857 50 0 IDAAMN O=C(c1ccc2c(c1)C(=O)N(CCc1ccccc1)C2=O)N1CCOC[C@@H]1c1nnc[nH]1 ZINC000408516454 557412003 /nfs/dbraw/zinc/41/20/03/557412003.db2.gz GVTVPLUYSPNORJ-LJQANCHMSA-N 0 1 431.452 1.857 50 0 IDAAMN 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GNHWIJRBWFZPSH-MDTICMOCSA-N 0 1 431.448 1.889 50 0 biogenic IDAAMN Cc1ccnc2nc(C(=O)Nc3ccc(S(=O)(=O)N(C)C4CCN(C)CC4)cc3)nn21 ZINC000012944990 568870647 /nfs/dbraw/zinc/87/06/47/568870647.db2.gz FBHDHBQKKYABAS-UHFFFAOYSA-N 0 1 443.533 1.400 50 0 IDAAMN COc1ccc(C(=O)Nc2cc3c(cc2N2CCN(C)CC2)n(C)c(=O)c(=O)n3C)cc1 ZINC000064526155 568931107 /nfs/dbraw/zinc/93/11/07/568931107.db2.gz DTBJMIZVEGJSSD-UHFFFAOYSA-N 0 1 437.500 1.250 50 0 IDAAMN CCN1CCN(C(=O)c2cnn3c2n(CC)c2c(c3=O)CN(Cc3ccccc3)CC2)CC1 ZINC000064835873 568968916 /nfs/dbraw/zinc/96/89/16/568968916.db2.gz BKBNJAAATFWITM-UHFFFAOYSA-N 0 1 448.571 1.852 50 0 IDAAMN CCCN1CCN(C(=O)Cn2c(C)ccc(NS(=O)(=O)c3ccc(C)cc3)c2=O)CC1 ZINC000065212572 569116800 /nfs/dbraw/zinc/11/68/00/569116800.db2.gz XMGDNKSSTLWTHB-UHFFFAOYSA-N 0 1 446.573 1.820 50 0 IDAAMN COC(=O)CC[C@@H](NC(=O)N1CCc2nc[nH]c2[C@@H]1c1ccc(OC)cc1)C(=O)OC ZINC000036589821 569121145 /nfs/dbraw/zinc/12/11/45/569121145.db2.gz ZUWJYCHFZLPDJI-APWZRJJASA-N 0 1 430.461 1.570 50 0 IDAAMN Cc1oc2ncn(CC(C)C)c(=O)c2c1C(=O)N1CCC(C(N)=O)(N2CCCCC2)CC1 ZINC000065329735 569136915 /nfs/dbraw/zinc/13/69/15/569136915.db2.gz AWSHAZSIXNEUHU-UHFFFAOYSA-N 0 1 443.548 1.900 50 0 IDAAMN COc1cc2c(cc1OC)[C@@H](c1c([O-])[nH]c(=O)n(-c3ccccc3OC)c1=O)[NH2+]CC2 ZINC000017197648 569175823 /nfs/dbraw/zinc/17/58/23/569175823.db2.gz WWAUVWRFABKIIP-IBGZPJMESA-N 0 1 425.441 1.492 50 0 biogenic IDAAMN CC[C@H](O)CN1CCN(Cc2nc(C(=O)N3CCN(c4ccccc4)CC3)co2)CC1 ZINC000034677730 569189487 /nfs/dbraw/zinc/18/94/87/569189487.db2.gz MFOJALSIWAEXEB-FQEVSTJZSA-N 0 1 427.549 1.526 50 0 IDAAMN O=C([C@@H]1CN(S(=O)(=O)c2ccccc2Cl)CCO1)N1CCN(CC2CC2)CC1 ZINC000253430430 569267626 /nfs/dbraw/zinc/26/76/26/569267626.db2.gz WKNCCKIVSCLQAL-KRWDZBQOSA-N 0 1 427.954 1.284 50 0 IDAAMN O=C(CNC(=O)c1ccc2[nH]nnc2c1)N1CCN(Cc2ccc(F)cc2Cl)CC1 ZINC000079019307 569322207 /nfs/dbraw/zinc/32/22/07/569322207.db2.gz SLUYLLIFDZIMOU-UHFFFAOYSA-N 0 1 430.871 1.825 50 0 IDAAMN Cc1nc2c(c(C)c1CCC(=O)NCCN1CCc3ccccc3C1)c(=O)n(C)c(=O)n2C ZINC000020284090 569358955 /nfs/dbraw/zinc/35/89/55/569358955.db2.gz IXAJBPFZGLAQMT-UHFFFAOYSA-N 0 1 449.555 1.356 50 0 IDAAMN O=C(NCCCN1CCN(c2cccc(C(F)(F)F)c2)CC1)c1cccn2c(=O)[nH]nc12 ZINC000095456819 569368961 /nfs/dbraw/zinc/36/89/61/569368961.db2.gz MIWSAHCHUSFWJC-UHFFFAOYSA-N 0 1 448.449 1.984 50 0 IDAAMN O=C(CCNS(=O)(=O)c1c(F)cccc1F)NC1CCN(c2nccs2)CC1 ZINC000096099802 569381746 /nfs/dbraw/zinc/38/17/46/569381746.db2.gz WUOKPULFHBVDAD-UHFFFAOYSA-N 0 1 430.502 1.875 50 0 IDAAMN COC(=O)C[C@@H](c1cc2ccc(OC)cc2n(C)c1=O)c1c(O)nc2ccccn2c1=O ZINC000096115525 569383346 /nfs/dbraw/zinc/38/33/46/569383346.db2.gz UFGMRBODQXDWBN-HNNXBMFYSA-N 0 1 435.436 1.956 50 0 biogenic IDAAMN COC(=O)C[C@H](c1ccc2c(c1)n(C)c(=O)n2C)c1c(O)nc2ccc(Cl)cn2c1=O ZINC000096118103 569384475 /nfs/dbraw/zinc/38/44/75/569384475.db2.gz FSORWFDDAMYZAQ-CYBMUJFWSA-N 0 1 442.859 1.939 50 0 IDAAMN COC(=O)C1=C(CN2CCN(c3ncccn3)CC2)NC(=O)N[C@H]1c1ccc(OC)cc1 ZINC000057414867 569433890 /nfs/dbraw/zinc/43/38/90/569433890.db2.gz QQMDUVHEBUQAFO-IBGZPJMESA-N 0 1 438.488 1.088 50 0 IDAAMN COC(=O)C1=C(CN2CCN(c3ncccn3)CC2)NC(=O)N[C@@H]1c1ccc(OC)cc1 ZINC000057414864 569433929 /nfs/dbraw/zinc/43/39/29/569433929.db2.gz QQMDUVHEBUQAFO-LJQANCHMSA-N 0 1 438.488 1.088 50 0 IDAAMN CCOC(=O)C1C(CN2CCN(c3ncccn3)CC2)=NC(=O)N[C@@H]1c1ccc(F)cc1 ZINC000057414423 569433991 /nfs/dbraw/zinc/43/39/91/569433991.db2.gz ILAVEXMLXLMEKK-LJQANCHMSA-N 0 1 440.479 1.609 50 0 IDAAMN CCc1ccc([C@H]2NC(=O)NC(CN3CCN(c4ncccn4)CC3)=C2C(=O)OC)cc1 ZINC000057415294 569434115 /nfs/dbraw/zinc/43/41/15/569434115.db2.gz GUKKYKDACGBZBW-HXUWFJFHSA-N 0 1 436.516 1.642 50 0 IDAAMN COC(=O)C1=C(CN2CCN(c3ccccn3)CC2)NC(=O)N[C@H]1c1ccc(OC)cc1 ZINC000057478320 569435860 /nfs/dbraw/zinc/43/58/60/569435860.db2.gz NGJSVHUFCSIYRR-NRFANRHFSA-N 0 1 437.500 1.693 50 0 IDAAMN O=C(CN1C(=O)NC2(CCCC2)C1=O)Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1 ZINC000003459131 569451849 /nfs/dbraw/zinc/45/18/49/569451849.db2.gz DEXIJVDLUBYVQJ-UHFFFAOYSA-N 0 1 444.473 1.081 50 0 IDAAMN COC(=O)C1C(CN2CCN(C(=O)c3ccco3)CC2)=NC(=O)N[C@@H]1c1ccc(F)cc1 ZINC000067204938 569464605 /nfs/dbraw/zinc/46/46/05/569464605.db2.gz RGSOPUIESTXTAJ-LJQANCHMSA-N 0 1 442.447 1.658 50 0 IDAAMN CCOc1cc([C@H]2NC(=O)N=C(CN3CCC4(CC3)OCCO4)C2C(=O)OC)ccc1O ZINC000067285628 569466964 /nfs/dbraw/zinc/46/69/64/569466964.db2.gz ZDWAXFREKVSDLO-LJQANCHMSA-N 0 1 447.488 1.411 50 0 IDAAMN CCOC(=O)C1C(CN2CCN(C(=O)OCC)CC2)=NC(=O)N[C@H]1c1cccc(F)c1 ZINC000067287282 569467215 /nfs/dbraw/zinc/46/72/15/569467215.db2.gz DKRQKINHNVBLQS-SFHVURJKSA-N 0 1 434.468 1.771 50 0 IDAAMN CCOC(=O)C1C(COC(=O)Cc2c(C)n[nH]c2C)=NC(=O)N[C@@H]1c1ccc(OC)cc1 ZINC000008966135 569491652 /nfs/dbraw/zinc/49/16/52/569491652.db2.gz LJHKJQBXPIEKOI-HXUWFJFHSA-N 0 1 442.472 1.992 50 0 IDAAMN O=C(NCCCN1CCN(c2ccccc2)CC1)c1nc(N2CCOCC2)ncc1Cl ZINC000040142020 569491824 /nfs/dbraw/zinc/49/18/24/569491824.db2.gz IHGXFAUDPHZOMN-UHFFFAOYSA-N 0 1 444.967 1.909 50 0 IDAAMN CCOC(=O)Cn1c(=O)c2c3c(sc2n(CCN2CCCC2)c1=O)COC(C)(C)C3 ZINC000009409651 569531130 /nfs/dbraw/zinc/53/11/30/569531130.db2.gz ZTNXQRDPYSCLFO-UHFFFAOYSA-N 0 1 435.546 1.735 50 0 IDAAMN O=C(COc1cc(O)c2c(=O)cc(-c3ccccc3)oc2c1)N[C@H]1C=CS(=O)(=O)C1 ZINC000009435427 569534844 /nfs/dbraw/zinc/53/48/44/569534844.db2.gz ZMHMVIISSIMGCM-AWEZNQCLSA-N 0 1 427.434 1.971 50 0 biogenic IDAAMN CCN(CC)S(=O)(=O)c1ccc(S(=O)(=O)Nc2ccc(S(C)(=O)=O)cc2)cc1 ZINC000009466608 569538252 /nfs/dbraw/zinc/53/82/52/569538252.db2.gz PSPYQUFUDHDPOV-UHFFFAOYSA-N 0 1 446.572 1.921 50 0 IDAAMN CCN(C(=O)CN(C)Cc1ccccc1C)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O ZINC000009507235 569541939 /nfs/dbraw/zinc/54/19/39/569541939.db2.gz SFKYMSIZRGRVQL-UHFFFAOYSA-N 0 1 435.528 1.960 50 0 IDAAMN COc1ccccc1NS(=O)(=O)c1ccc2[nH]c(=O)cc(C(=O)O[C@@H](C)C(N)=O)c2c1 ZINC000009546157 569546247 /nfs/dbraw/zinc/54/62/47/569546247.db2.gz XPHDLKKYUSOJPA-NSHDSACASA-N 0 1 445.453 1.368 50 0 IDAAMN Cc1ccnc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(-n4cccn4)nn3)cc2)n1 ZINC000070641258 569549039 /nfs/dbraw/zinc/54/90/39/569549039.db2.gz PVPLCFMMVAALJD-UHFFFAOYSA-N 0 1 436.457 1.814 50 0 IDAAMN Cn1nc(C(=O)Nc2ccc(S(=O)(=O)Nc3ncccn3)cc2)c2ccccc2c1=O ZINC000009641591 569555684 /nfs/dbraw/zinc/55/56/84/569555684.db2.gz ASVYDFUTRSTTAQ-UHFFFAOYSA-N 0 1 436.453 1.777 50 0 IDAAMN CCOC(=O)C1=C(CN2C(=O)C(=O)N(CC(C)C)C2=O)NC(=O)N[C@H]1c1ccccc1 ZINC000009963543 569575780 /nfs/dbraw/zinc/57/57/80/569575780.db2.gz IICYVBKFRZXNII-INIZCTEOSA-N 0 1 428.445 1.305 50 0 IDAAMN C[C@H](O)CN(CCN1CCOCC1)Cc1c(-c2ccccc2)noc1N1CCOCC1 ZINC000036249784 569587975 /nfs/dbraw/zinc/58/79/75/569587975.db2.gz IUHIYEAYFJBRMB-IBGZPJMESA-N 0 1 430.549 1.693 50 0 IDAAMN O=C(CC[C@H]1N=C2c3ccccc3NC(=S)N2C1=O)N1CCN(c2ncccn2)CC1 ZINC000002966832 132259703 /nfs/dbraw/zinc/25/97/03/132259703.db2.gz ROIBGKZTYPMROQ-MRXNPFEDSA-N 0 1 435.513 1.273 50 0 IDAAMN Cc1cccn2c(=O)c3c(nc12)N1CCc2ccccc2[C@H]1[C@@]1(C3)C(=O)NC(=O)N(C)C1=O ZINC000008969872 132298943 /nfs/dbraw/zinc/29/89/43/132298943.db2.gz CSZIBGKKHPBELW-XDHUDOTRSA-N 0 1 443.463 1.357 50 0 IDAAMN Cc1cccn2c(=O)c3c(nc12)N1CCc2ccccc2[C@H]1[C@]1(C3)C(=O)NC(=O)N(C)C1=O ZINC000008969870 132298976 /nfs/dbraw/zinc/29/89/76/132298976.db2.gz CSZIBGKKHPBELW-BXKMTCNYSA-N 0 1 443.463 1.357 50 0 IDAAMN Cc1ccc(C)c(N2CCN(CCCNC(=O)Cn3nc(C)n4cccc4c3=O)CC2)c1 ZINC000009252036 132311054 /nfs/dbraw/zinc/31/10/54/132311054.db2.gz ZSGOLAIIDXNOBU-UHFFFAOYSA-N 0 1 436.560 1.750 50 0 IDAAMN Cc1cc(N2CCOCC2)nc(N2CCN(C(=O)c3ccc(Br)o3)CC2)n1 ZINC000017012402 132357113 /nfs/dbraw/zinc/35/71/13/132357113.db2.gz RSIURXQJYOCUSR-UHFFFAOYSA-N 0 1 436.310 1.940 50 0 IDAAMN CCCN1CCN(c2nnc(-n3cccc3C(=O)NCCCN3CCOCC3)s2)CC1 ZINC000021535384 519861139 /nfs/dbraw/zinc/86/11/39/519861139.db2.gz BTKOSVAPTRTAKB-UHFFFAOYSA-N 0 1 447.609 1.313 50 0 IDAAMN CCOC(=O)c1ccc(S(=O)(=O)N2CCN(C(=O)c3cc(C4CC4)[nH]n3)CC2)cc1 ZINC000040062849 521526569 /nfs/dbraw/zinc/52/65/69/521526569.db2.gz JVBQFRWGKLBABO-UHFFFAOYSA-N 0 1 432.502 1.611 50 0 IDAAMN CC[C@@H](C)[C@H](NC(=O)C1(c2ccccc2)CCN(C(=O)[C@H]2CSC[NH2+]2)CC1)C(=O)[O-] ZINC000012887248 522372548 /nfs/dbraw/zinc/37/25/48/522372548.db2.gz BIRWOOLCRFITRA-NXHRZFHOSA-N 0 1 433.574 1.825 50 0 biogenic IDAAMN CN(CC(=O)Nc1ccccc1Br)C(=O)CSc1nc(N)cc(N)n1 ZINC000021105669 522518142 /nfs/dbraw/zinc/51/81/42/522518142.db2.gz LHOYKGNVDHZFBR-UHFFFAOYSA-N 0 1 425.312 1.593 50 0 IDAAMN COCC(=O)N[C@H](c1nnc2n1CCN(Cc1ccc(OC)cc1OC)CC2)C(C)C ZINC000012099952 522777558 /nfs/dbraw/zinc/77/75/58/522777558.db2.gz WPYBJPOLGSNCDQ-NRFANRHFSA-N 0 1 431.537 1.813 50 0 IDAAMN COC(=O)C1CCN(C[C@@H](O)COc2ccc(CN(C)Cc3nccn3C)cc2)CC1 ZINC000012315938 522916956 /nfs/dbraw/zinc/91/69/56/522916956.db2.gz OMGUJVGLPZHXFY-HXUWFJFHSA-N 0 1 430.549 1.677 50 0 IDAAMN COC(=O)CC[C@H](NC(=O)N1CCc2nc[nH]c2[C@@H]1c1ccccc1OC)C(=O)OC ZINC000020763133 523119106 /nfs/dbraw/zinc/11/91/06/523119106.db2.gz RGJMHCAKKBGZKJ-KXBFYZLASA-N 0 1 430.461 1.570 50 0 biogenic IDAAMN COCCN1C(=O)[C@@H]2[C@H](C1=O)[C@H](Cc1ccccc1)N[C@]21c2ccc(C)c(C)c2NC1=O ZINC000020566673 523807250 /nfs/dbraw/zinc/80/72/50/523807250.db2.gz BKZUKLLYKBUEHA-PBQROFAYSA-N 0 1 433.508 1.913 50 0 IDAAMN CN1CCN(CCNC(=O)c2cc3n(n2)CCCN(Cc2cccc(F)c2)C3=O)CC1 ZINC000035506905 523902823 /nfs/dbraw/zinc/90/28/23/523902823.db2.gz INQKIDMBRWUIBH-UHFFFAOYSA-N 0 1 428.512 1.046 50 0 IDAAMN CN1CCN(CCNC(=O)c2cc3n(n2)CCCN(Cc2ccc(F)cc2)C3=O)CC1 ZINC000035506853 523903469 /nfs/dbraw/zinc/90/34/69/523903469.db2.gz RXFOOEKOTDBDJM-UHFFFAOYSA-N 0 1 428.512 1.046 50 0 IDAAMN CN1CCN([C@@H](CNC(=O)C(=O)NCc2ccccc2F)c2ccc3c(c2)OCO3)CC1 ZINC000022851283 523917200 /nfs/dbraw/zinc/91/72/00/523917200.db2.gz MKBACFMYQLCLDS-IBGZPJMESA-N 0 1 442.491 1.276 50 0 IDAAMN COc1ccccc1NS(=O)(=O)c1ccc(C(=O)N[C@@]2(C)CCS(=O)(=O)C2)cc1 ZINC000022741124 524643767 /nfs/dbraw/zinc/64/37/67/524643767.db2.gz HPVRZDHCWIDFPQ-IBGZPJMESA-N 0 1 438.527 1.803 50 0 IDAAMN COc1ccc(S(=O)(=O)NC[C@@H](c2ccc3c(c2)OCO3)N2CCN(C)CC2)cc1 ZINC000022798278 525061559 /nfs/dbraw/zinc/06/15/59/525061559.db2.gz LYYHJWJRFNEDFI-IBGZPJMESA-N 0 1 433.530 1.691 50 0 IDAAMN COc1ccc([C@H](CNC(=O)C(=O)NCc2ccc(F)cc2)N2CCN(C)CC2)cc1 ZINC000022795226 525355432 /nfs/dbraw/zinc/35/54/32/525355432.db2.gz SVXNBNUNONSTQS-NRFANRHFSA-N 0 1 428.508 1.555 50 0 IDAAMN Cc1[nH]c(SCC(=O)N2CCN([C@@H]3CCS(=O)(=O)C3)CC2)nc1Cc1ccccc1 ZINC000012547983 525412526 /nfs/dbraw/zinc/41/25/26/525412526.db2.gz YBCROAXOZFGKHZ-GOSISDBHSA-N 0 1 448.614 1.732 50 0 IDAAMN C[C@H](c1ccccc1)N1C(=O)[C@@H]2[C@H](C1=O)[C@@H](CCC(N)=O)N[C@]21c2ccccc2NC1=O ZINC000035365993 526097167 /nfs/dbraw/zinc/09/71/67/526097167.db2.gz XKLVJEDXEYQMDS-WEHAHSKFSA-N 0 1 432.480 1.434 50 0 biogenic IDAAMN NS(=O)(=O)c1ccc(N2CCOCC2)c(C(=O)N[C@H]2CCN(Cc3ccccc3)C2)c1 ZINC000012532942 527314674 /nfs/dbraw/zinc/31/46/74/527314674.db2.gz FLVOKCBEQCUJRT-SFHVURJKSA-N 0 1 444.557 1.175 50 0 IDAAMN CN1C(=O)NC(=O)[C@]2(Cc3c(=O)n4ccccc4nc3N3CCc4ccccc4[C@@H]32)C1=O ZINC000009013839 536322942 /nfs/dbraw/zinc/32/29/42/536322942.db2.gz VTWJVPLTMXFFRO-UZUQRXQVSA-N 0 1 429.436 1.049 50 0 IDAAMN O=S(=O)(Nc1ncccn1)c1ccc(NC(=S)N2CCC3(CC2)OCCO3)cc1 ZINC000002857938 555842751 /nfs/dbraw/zinc/84/27/51/555842751.db2.gz YQNXHVRJOZBWFO-UHFFFAOYSA-N 0 1 435.531 1.813 50 0 IDAAMN CN(C)c1ccc(NC(=O)C(=O)NC[C@H](c2ccc(F)cc2)N2CCN(C)CC2)cc1 ZINC000022776845 556237150 /nfs/dbraw/zinc/23/71/50/556237150.db2.gz VUZYPZIOSLLQNZ-OAQYLSRUSA-N 0 1 427.524 1.935 50 0 IDAAMN COc1ccc(NS(=O)(=O)c2cc(N3C(=O)[C@@H](C)CS3(=O)=O)ccc2OC)cc1 ZINC000013734558 556297120 /nfs/dbraw/zinc/29/71/20/556297120.db2.gz ZHBHFVQXWSKKAT-LBPRGKRZSA-N 0 1 440.499 1.817 50 0 IDAAMN COc1cccc(NS(=O)(=O)c2cc(N3C(=O)[C@H](C)CS3(=O)=O)ccc2OC)c1 ZINC000013734443 556297239 /nfs/dbraw/zinc/29/72/39/556297239.db2.gz NHTMUVAIPOSNFT-GFCCVEGCSA-N 0 1 440.499 1.817 50 0 IDAAMN O=c1c(C(c2ccc(F)cc2)c2c(O)nc3n(c2=O)CCS3)c(O)nc2n1CCS2 ZINC000013773847 556306362 /nfs/dbraw/zinc/30/63/62/556306362.db2.gz XXOQHLWYTJDYNB-UHFFFAOYSA-N 0 1 446.485 1.742 50 0 IDAAMN COc1ccc(CN2CCc3nnc([C@@H](C)NC(=O)C4CCOCC4)n3CC2)cc1OC ZINC000011997479 556384516 /nfs/dbraw/zinc/38/45/16/556384516.db2.gz OZUPFMQBXVKHCC-MRXNPFEDSA-N 0 1 443.548 1.957 50 0 IDAAMN COCCC(=O)N1CCC(Oc2ccc(C(=O)NCCN3CCC[C@H](O)C3)cc2)CC1 ZINC000012024446 556387525 /nfs/dbraw/zinc/38/75/25/556387525.db2.gz IHWZYXFYBLVLFE-IBGZPJMESA-N 0 1 433.549 1.279 50 0 IDAAMN COc1cc(=O)n2c(c1C(=O)N1CCC[C@@H](O)C1)CCN(Cc1ccccc1C)CC2 ZINC000014993005 556475867 /nfs/dbraw/zinc/47/58/67/556475867.db2.gz MNXQDRBPRPFUMS-LJQANCHMSA-N 0 1 425.529 1.821 50 0 IDAAMN O=C1Nc2ccc(F)cc2[C@]12N[C@@H](Cc1ccccc1)[C@@H]1C(=O)N(C[C@H]3CCCO3)C(=O)[C@@H]12 ZINC000013592160 556530061 /nfs/dbraw/zinc/53/00/61/556530061.db2.gz CBQPJFYWMQQWAX-IJEZHKBASA-N 0 1 449.482 1.968 50 0 IDAAMN Cc1cc2c(c(Cl)c1)NC(=O)[C@]21N[C@H](CCC(N)=O)[C@H]2C(=O)N(C3CCCC3)C(=O)[C@H]21 ZINC000016020145 556574749 /nfs/dbraw/zinc/57/47/49/556574749.db2.gz KCSUZGNYMXHPDB-SKGWCBBHSA-N 0 1 444.919 1.577 50 0 IDAAMN COC(=O)[C@H](CCSC)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)OCc1ccccc1 ZINC000016030075 556576808 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CC(C)(C)OC(=O)N1C[C@H]2CN(CC(=O)NC(=O)Nc3ccc4c(c3)OCO4)C[C@H]2C1 ZINC000225471912 557726937 /nfs/dbraw/zinc/72/69/37/557726937.db2.gz UIIDMSBNLQCCTP-OKILXGFUSA-N 0 1 432.477 1.862 50 0 IDAAMN COC(=O)c1ccc(NS(=O)(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1 ZINC000002643399 562929092 /nfs/dbraw/zinc/92/90/92/562929092.db2.gz CTCROIFUWNYKKJ-UHFFFAOYSA-N 0 1 440.499 1.295 50 0 IDAAMN COc1ccc(S(N)(=O)=O)cc1C(=O)NCCCN1CCN(c2ccc(C)cc2)CC1 ZINC000003777409 562937690 /nfs/dbraw/zinc/93/76/90/562937690.db2.gz IFZHSRQACZNBJX-UHFFFAOYSA-N 0 1 446.573 1.593 50 0 IDAAMN [NH3+][C@H](Cc1cc(I)c(O)c(I)c1)C(=O)[O-] ZINC000003875424 562939191 /nfs/dbraw/zinc/93/91/91/562939191.db2.gz NYPYHUZRZVSYKL-SSDOTTSWSA-N 0 1 432.983 1.556 50 0 in-vitro IDAAMN CCCCN1C(=O)NC(=O)C(=C(C)N[C@H](Cc2c[nH]c3ccccc23)C(=O)OC)C1=O ZINC000004313024 562943112 /nfs/dbraw/zinc/94/31/12/562943112.db2.gz QTRDZROVMFGFMI-GFWHJHDHSA-N 0 1 426.473 1.994 50 0 IDAAMN COc1ccc(S(=O)(=O)N2CCOCC2)cc1NS(=O)(=O)c1ccc(F)c(F)c1 ZINC000009373621 562969697 /nfs/dbraw/zinc/96/96/97/562969697.db2.gz RSTDEJPGGQESID-UHFFFAOYSA-N 0 1 448.469 1.795 50 0 IDAAMN Cc1oc(-c2ccc(C)cc2)nc1CS(=O)(=O)CC(=O)NCCCN1CCN(C)CC1 ZINC000020241848 563024284 /nfs/dbraw/zinc/02/42/84/563024284.db2.gz GZWOLVJJLQBJRX-UHFFFAOYSA-N 0 1 448.589 1.627 50 0 IDAAMN COc1ccccc1C(c1c(N)[nH]c(N(C)C)nc1=O)c1c(N)nc(N(C)C)[nH]c1=O ZINC000253536213 568643104 /nfs/dbraw/zinc/64/31/04/568643104.db2.gz JUBUAGGLLPOOMX-UHFFFAOYSA-N 0 1 426.481 1.163 50 0 IDAAMN COc1ccc([C@@H](CC(=O)NCCNC(C)=O)c2c(O)cc(C)oc2=O)c(OC)c1OC ZINC000263585209 568758974 /nfs/dbraw/zinc/75/89/74/568758974.db2.gz GHVWNTJKAOBQQI-OAHLLOKOSA-N 0 1 448.472 1.454 50 0 biogenic IDAAMN COc1ccc([C@H](CC(=O)N[C@H]2CCOC2=O)c2c(O)cc(C)oc2=O)c(OC)c1OC ZINC000263585711 568759155 /nfs/dbraw/zinc/75/91/55/568759155.db2.gz LOHDEIJWLQIHAE-KBPBESRZSA-N 0 1 447.440 1.633 50 0 biogenic IDAAMN Cc1cccc(C(=O)N2CCCN(C(=O)CNC(=O)c3c[nH]c4ccccc4c3=O)CC2)c1 ZINC000078597021 568762186 /nfs/dbraw/zinc/76/21/86/568762186.db2.gz 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