smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1cc2c(cc1CN1CCc3c(=O)[n-]c(N4C[C@@H](C)O[C@@H](C)C4)nc3C1)OCO2 ZINC000012184680 522999265 /nfs/dbraw/zinc/99/92/65/522999265.db2.gz MZNBBBKPCWGQGY-OKILXGFUSA-N -1 3 428.489 1.679 40 0 IDABHM O=C(COc1ccc(S(=O)(=O)[N-]c2ccc(F)cc2)cc1)NCCN1CCOCC1 ZINC000408589415 555940414 /nfs/dbraw/zinc/94/04/14/555940414.db2.gz FNUMFJHNMGFLAZ-UHFFFAOYSA-N -1 3 437.493 1.454 40 0 IDABHM Cc1cc(C)cc([N-]S(=O)(=O)c2ccc(OCC(=O)NCCN3CCOCC3)cc2)c1 ZINC000408593112 555954859 /nfs/dbraw/zinc/95/48/59/555954859.db2.gz MMAAVYQYTQMDCP-UHFFFAOYSA-N -1 3 447.557 1.931 40 0 IDABHM CCCn1c2nnc(-c3cc(Br)c([O-])c(OC)c3)n2c2c1c(=O)[nH]c(=O)n2C ZINC000010963463 556338246 /nfs/dbraw/zinc/33/82/46/556338246.db2.gz PFMDWXFZGGSNEB-UHFFFAOYSA-N -1 3 449.265 1.625 40 0 IDABHM Cc1ccc([N-]S(=O)(=O)c2ccc(OCC(=O)N3CCC(C(N)=O)CC3)cc2)cc1 ZINC000016293279 556598510 /nfs/dbraw/zinc/59/85/10/556598510.db2.gz OZTSNCMQBZZEJE-UHFFFAOYSA-N -1 3 431.514 1.899 40 0 IDABHM COc1ccc(CN2CCc3c(=O)[n-]c([C@@H]4CCN(C(=O)c5cnn(C)c5)C4)nc3C2)cc1 ZINC000019290537 556730571 /nfs/dbraw/zinc/73/05/71/556730571.db2.gz IQODIUPZDCQOQW-QGZVFWFLSA-N -1 3 448.527 1.700 40 0 IDABHM Cn1cnc(C(=O)N[C@H](Cc2cc(=O)[n-]c(N3CCOCC3)n2)c2ccc(F)cc2)c1 ZINC000019290791 556730827 /nfs/dbraw/zinc/73/08/27/556730827.db2.gz XVZOWXJOLGXLED-QGZVFWFLSA-N -1 3 426.452 1.193 40 0 IDABHM Cn1ccc(C(=O)N2CCC[C@H]2c2nc3c(c(=O)[n-]2)CCN(C(=O)c2cccs2)C3)n1 ZINC000019290940 556731094 /nfs/dbraw/zinc/73/10/94/556731094.db2.gz UZSUVTRQEJODST-INIZCTEOSA-N -1 3 438.513 1.741 40 0 IDABHM O=C(c1cnccn1)N1CCC[C@@H]1c1nc2c(c(=O)[n-]1)CN(C(=O)c1ccc(F)cc1)CC2 ZINC000019332096 556737081 /nfs/dbraw/zinc/73/70/81/556737081.db2.gz QKWOSNSQLIQFQB-LJQANCHMSA-N -1 3 448.458 1.875 40 0 IDABHM O=C(c1ccc2c(c1)OCO2)N1CC[C@H](c2nc3c(c(=O)[n-]2)CCN(C(=O)C2CC2)C3)C1 ZINC000019345475 556742286 /nfs/dbraw/zinc/74/22/86/556742286.db2.gz PCIHVRALCWKMPG-HNNXBMFYSA-N -1 3 436.468 1.423 40 0 IDABHM O=C(c1cnccn1)N1CC[C@@H](c2nc3c(c(=O)[n-]2)CCN(C(=O)c2ccccc2F)C3)C1 ZINC000019347670 556743556 /nfs/dbraw/zinc/74/35/56/556743556.db2.gz UEQXEZANSQGAGN-CQSZACIVSA-N -1 3 448.458 1.527 40 0 IDABHM CC(C)S(=O)(=O)N1CCC[C@@H]1c1cc2nc3c(c(=O)n2[n-]1)CN(C1CCOCC1)CC3 ZINC000019451044 556761849 /nfs/dbraw/zinc/76/18/49/556761849.db2.gz CQNIAVAOYLYOBG-LJQANCHMSA-N -1 3 449.577 1.847 40 0 IDABHM CC(C)S(=O)(=O)N1CCc2c(nc([C@H]3CCCCN3C(=O)[C@@H]3CCCO3)[n-]c2=O)C1 ZINC000019451096 556761928 /nfs/dbraw/zinc/76/19/28/556761928.db2.gz WJNURIZCJYJLMI-SJORKVTESA-N -1 3 438.550 1.099 40 0 IDABHM CCC(=O)N1CCc2c(=O)[n-]c([C@H]3CCCCN3C(=O)CCn3cc(C)cn3)nc2C1 ZINC000019499108 556770939 /nfs/dbraw/zinc/77/09/39/556770939.db2.gz RPTUACHNPHTKBW-GOSISDBHSA-N -1 3 426.521 1.713 40 0 IDABHM CCC(=O)N1CCc2c(=O)[n-]c([C@H]3CCCCN3C(=O)[C@@H](C)Cn3ccc(C)n3)nc2C1 ZINC000019499096 556770987 /nfs/dbraw/zinc/77/09/87/556770987.db2.gz DTXAHYWDLINNFQ-HNAYVOBHSA-N -1 3 440.548 1.959 40 0 IDABHM CCS(=O)(=O)N1CCc2c(nc([C@H]3CCCCN3C(=O)Cc3ccccc3)[n-]c2=O)C1 ZINC000019520458 556776736 /nfs/dbraw/zinc/77/67/36/556776736.db2.gz NYDKREOECKQYRX-LJQANCHMSA-N -1 3 444.557 1.774 40 0 IDABHM CCS(=O)(=O)N1CCc2nc([C@@H]3CCN(C(=O)Cc4cccc(C)c4)C3)[n-]c(=O)c2C1 ZINC000019520429 556776783 /nfs/dbraw/zinc/77/67/83/556776783.db2.gz RCUOUDVUPJPSSN-QGZVFWFLSA-N -1 3 444.557 1.345 40 0 IDABHM Cc1c(S(=O)(=O)N2CCCC[C@@H]2c2nc3c(c(=O)[n-]2)CN(C(C)C)CC3)cnn1C ZINC000019553933 556797613 /nfs/dbraw/zinc/79/76/13/556797613.db2.gz YMEJVIXHIDRRHW-QGZVFWFLSA-N -1 3 434.566 1.907 40 0 IDABHM COc1ccccc1CC(=O)N1CCC[C@H]1c1nc2c(c(=O)[n-]1)CCN(S(C)(=O)=O)C2 ZINC000019569598 556809609 /nfs/dbraw/zinc/80/96/09/556809609.db2.gz CRCFRSDCOBNPFC-KRWDZBQOSA-N -1 3 446.529 1.002 40 0 IDABHM COc1ccccc1CN1CCc2c(=O)[n-]c([C@@H]3CCN(C(=O)Cn4cccn4)C3)nc2C1 ZINC000019570676 556810853 /nfs/dbraw/zinc/81/08/53/556810853.db2.gz KZHAAMWOEWJTBR-GOSISDBHSA-N -1 3 448.527 1.962 40 0 IDABHM CS(=O)(=O)N1CCc2nc([C@@H]3CCCN(C(=O)Cc4cccs4)C3)[n-]c(=O)c2C1 ZINC000019572687 556812971 /nfs/dbraw/zinc/81/29/71/556812971.db2.gz SYOZXOCAKRCWHE-CYBMUJFWSA-N -1 3 436.559 1.098 40 0 IDABHM CS(=O)(=O)N1CCc2nc([C@H]3CCCN(Cc4ccc(F)cc4F)C3)[n-]c(=O)c2C1 ZINC000019572729 556813330 /nfs/dbraw/zinc/81/33/30/556813330.db2.gz DVNPWMVKXRKTAU-AWEZNQCLSA-N -1 3 438.500 1.745 40 0 IDABHM CS(=O)(=O)N1CCc2c(=O)[n-]c([C@H]3CCN(C(=O)CCc4ccccc4)C3)nc2C1 ZINC000019573042 556813578 /nfs/dbraw/zinc/81/35/78/556813578.db2.gz VOZGFENBEQRYCE-INIZCTEOSA-N -1 3 430.530 1.036 40 0 IDABHM CS(=O)(=O)c1ccc(CC(=O)N2CC[C@H](c3nc(-c4ccccn4)cc(=O)[n-]3)C2)cc1 ZINC000019573385 556813818 /nfs/dbraw/zinc/81/38/18/556813818.db2.gz ADKLVXGWXCEEDF-INIZCTEOSA-N -1 3 438.509 1.794 40 0 IDABHM CCn1nc(CCC(=O)N2CC[C@H](c3cc(=O)[n-]c(N(C)C)n3)C2)c2ccccc2c1=O ZINC000072395226 556966482 /nfs/dbraw/zinc/96/64/82/556966482.db2.gz KZHDXSLDVCLYJH-HNNXBMFYSA-N -1 3 436.516 1.514 40 0 IDABHM COCC(=O)N1CCC(c2nc([C@@H]3CCCN(C(=O)c4cccnc4)C3)cc(=O)[n-]2)CC1 ZINC000072399226 556971809 /nfs/dbraw/zinc/97/18/09/556971809.db2.gz FLEYVAQEQJWJDT-GOSISDBHSA-N -1 3 439.516 1.537 40 0 IDABHM CO[C@H]1CC[C@H](C(=O)N2CC[C@@H](c3nc4c(c(=O)[n-]3)CCN(S(C)(=O)=O)C4)C2)CC1 ZINC000257239529 556986716 /nfs/dbraw/zinc/98/67/16/556986716.db2.gz HPTBOHXUSOYWJN-RBSFLKMASA-N -1 3 438.550 1.021 40 0 IDABHM CCOC(=O)CC(=O)N1CCC(c2nc3c(nnn3Cc3ccc(F)cc3)c(=O)[n-]2)CC1 ZINC000013565527 557342338 /nfs/dbraw/zinc/34/23/38/557342338.db2.gz YQBLNMOKJXNMMF-UHFFFAOYSA-N -1 3 442.451 1.361 40 0 IDABHM CC(=O)N1CCc2cc(S(=O)(=O)NCc3cc(=O)[n-]c(N4CCC(C)CC4)n3)ccc21 ZINC000019497063 557500110 /nfs/dbraw/zinc/50/01/10/557500110.db2.gz NVBCJTYPXTZQBC-UHFFFAOYSA-N -1 3 445.545 1.394 40 0 IDABHM O=S(=O)([N-]CCOc1ccc(S(=O)(=O)N2CCOCC2)cc1)c1cccs1 ZINC000224492815 557612420 /nfs/dbraw/zinc/61/24/20/557612420.db2.gz FDXAVDIFDVQAJY-UHFFFAOYSA-N -1 3 432.545 1.126 40 0 IDABHM CC1(C)Oc2ccc(C(=O)N3CCC[C@]4(Cc5c([nH]c(=O)[n-]c5=O)O4)CC3)cc2NC1=O ZINC000257295319 568709125 /nfs/dbraw/zinc/70/91/25/568709125.db2.gz QXWHSADWFPUVEZ-JOCHJYFZSA-N -1 3 440.456 1.997 40 0 IDABHM CCOC(=O)N[C@@H]1CS(=O)(=O)C[C@H]1[N-]S(=O)(=O)c1ccc(Cl)c(Cl)c1 ZINC000575423465 568864262 /nfs/dbraw/zinc/86/42/62/568864262.db2.gz FJHPPLVFEWGKDY-VXGBXAGGSA-N -1 3 431.319 1.183 40 0 IDABHM COc1ccccc1N1CCN(c2nc(CSc3nnc(N)s3)cc(=O)[n-]2)CC1 ZINC000013611389 132351835 /nfs/dbraw/zinc/35/18/35/132351835.db2.gz ORTQKUFXJFQENL-UHFFFAOYSA-N -1 3 431.547 1.831 40 0 IDABHM CCc1ccc(NC(=O)C2CC(=O)Nc3nc(N4CCC(C(N)=O)CC4)[n-]c(=O)c32)cc1 ZINC000022610392 523988059 /nfs/dbraw/zinc/98/80/59/523988059.db2.gz MVQDKMSEDZSPSD-OAHLLOKOSA-N -1 3 438.488 1.099 40 0 IDABHM Cc1cc(=O)n(CC(=O)N2CCC(n3nnc4c3nc(C)[n-]c4=O)CC2)c2ccccc12 ZINC000012133624 526141391 /nfs/dbraw/zinc/14/13/91/526141391.db2.gz DJWLSKVPGNJTLY-UHFFFAOYSA-N -1 3 433.472 1.722 40 0 IDABHM CCOC(=O)N1CCN(C(=O)[C@@H](C)[N-]S(=O)(=O)c2cc(Cl)ccc2OC)CC1 ZINC000408627045 555997721 /nfs/dbraw/zinc/99/77/21/555997721.db2.gz XQNACFLEAPIWJG-GFCCVEGCSA-N -1 3 433.914 1.316 40 0 IDABHM COc1ccc(CC(=O)N2CCC[C@@H](Cn3nnc4c3nc(C)[n-]c4=O)C2)cc1OC ZINC000012085013 556398875 /nfs/dbraw/zinc/39/88/75/556398875.db2.gz VQOUJBAXJBMIJV-OAHLLOKOSA-N -1 3 426.477 1.734 40 0 IDABHM CC(=O)Nc1ccc(S(=O)(=O)NN=c2nc(N3CCCC3)nc(N3CCCC3)[n-]2)cc1 ZINC000016951853 556649810 /nfs/dbraw/zinc/64/98/10/556649810.db2.gz BLBSUHXJYBFIEH-UHFFFAOYSA-N -1 3 446.537 1.336 40 0 IDABHM CCSc1nnc([N-]C(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc2OC)s1 ZINC000018116207 556684210 /nfs/dbraw/zinc/68/42/10/556684210.db2.gz GKIIYNRFGPVNDE-UHFFFAOYSA-N -1 3 444.560 1.932 40 0 IDABHM O=C(CCc1cc(Cl)no1)N1CC[C@@H](c2nc3c(c(=O)[n-]2)CCN(C(=O)C2CC2)C3)C1 ZINC000019292224 556732237 /nfs/dbraw/zinc/73/22/37/556732237.db2.gz GOEKTHQRTYLJCX-CYBMUJFWSA-N -1 3 445.907 1.655 40 0 IDABHM O=C(c1cccnc1)N1CCc2c(=O)[n-]c([C@@H]3CCCCN3C(=O)[C@H]3CCCO3)nc2C1 ZINC000019337763 556739090 /nfs/dbraw/zinc/73/90/90/556739090.db2.gz KWNIJNJXZWSJCI-RBUKOAKNSA-N -1 3 437.500 1.596 40 0 IDABHM O=C(CN1CCc2nc(N3CCCC3)[n-]c(=O)c2C1)Nc1ccccc1N1CCOCC1 ZINC000019350006 556744753 /nfs/dbraw/zinc/74/47/53/556744753.db2.gz ZQZYHNKFXPRVKU-UHFFFAOYSA-N -1 3 438.532 1.204 40 0 IDABHM CC(C)S(=O)(=O)N1CCc2c(nc([C@H]3CCCCN3C(=O)c3ccccn3)[n-]c2=O)C1 ZINC000019451108 556761837 /nfs/dbraw/zinc/76/18/37/556761837.db2.gz YOIYGFAZJDGJFV-GOSISDBHSA-N -1 3 445.545 1.629 40 0 IDABHM C[C@H](C(=O)N1CCC[C@H]1c1nc2c(c(=O)[n-]1)CCN(S(C)(=O)=O)C2)c1ccccc1 ZINC000019459256 556766952 /nfs/dbraw/zinc/76/69/52/556766952.db2.gz LUDXLEOTOURZKA-KSSFIOAISA-N -1 3 430.530 1.555 40 0 IDABHM CCC(=O)N1CCc2c(=O)[n-]c([C@@H]3CCCCN3C(=O)CCn3cc(C)cn3)nc2C1 ZINC000019499107 556770980 /nfs/dbraw/zinc/77/09/80/556770980.db2.gz RPTUACHNPHTKBW-SFHVURJKSA-N -1 3 426.521 1.713 40 0 IDABHM CCC(CC)C(=O)N1CCC[C@@H](c2nc3c(c(=O)[n-]2)CN(S(=O)(=O)N(C)C)CC3)C1 ZINC000019500146 556772159 /nfs/dbraw/zinc/77/21/59/556772159.db2.gz GFJOITOSMHHQMC-OAHLLOKOSA-N -1 3 439.582 1.077 40 0 IDABHM CCS(=O)(=O)N1CCc2c(nc([C@H]3CCCCN3C(=O)[C@H]3CC=CCC3)[n-]c2=O)C1 ZINC000019520444 556776625 /nfs/dbraw/zinc/77/66/25/556776625.db2.gz KUHZXYKGJBNJKU-MAUKXSAKSA-N -1 3 434.562 1.888 40 0 IDABHM CCS(=O)(=O)N1CCc2nc([C@H]3CCN(C(=O)Cc4ccccc4)C3)[n-]c(=O)c2C1 ZINC000019520432 556776723 /nfs/dbraw/zinc/77/67/23/556776723.db2.gz HELCZHUKGWDLGT-INIZCTEOSA-N -1 3 430.530 1.036 40 0 IDABHM CCS(=O)(=O)N1CCc2nc([C@H]3CCN(C(=O)CCc4ccccc4)C3)[n-]c(=O)c2C1 ZINC000019520426 556776757 /nfs/dbraw/zinc/77/67/57/556776757.db2.gz PBDGLMCZSYNMSX-KRWDZBQOSA-N -1 3 444.557 1.426 40 0 IDABHM CCn1nc(CC(=O)NC2CCN(c3nc(C)c(C)c(=O)[n-]3)CC2)c2ccccc2c1=O ZINC000019523696 556781057 /nfs/dbraw/zinc/78/10/57/556781057.db2.gz LWNCPZGOYIQREY-UHFFFAOYSA-N -1 3 436.516 1.444 40 0 IDABHM CCOc1cc(CN2CCc3nc(-c4ccncc4)[n-]c(=O)c3C2)ccc1OCC(N)=O ZINC000019532209 556792642 /nfs/dbraw/zinc/79/26/42/556792642.db2.gz NWLYQQYBXLIAQX-UHFFFAOYSA-N -1 3 435.484 1.653 40 0 IDABHM Cc1nc(C)c(S(=O)(=O)[N-]CCc2cc(N3CCN(C)CC3)nc(C3CC3)n2)s1 ZINC000019560598 556802073 /nfs/dbraw/zinc/80/20/73/556802073.db2.gz AZOWDNQCUDJMGT-UHFFFAOYSA-N -1 3 436.607 1.700 40 0 IDABHM COc1ccc(CN2CCC[C@@H]2c2nc3c(c(=O)[n-]2)CCN(S(C)(=O)=O)C3)cc1OC ZINC000019561022 556802411 /nfs/dbraw/zinc/80/24/11/556802411.db2.gz DPQHMAROIZVWSI-QGZVFWFLSA-N -1 3 448.545 1.854 40 0 IDABHM COc1cccc(CN2CCc3nc(N4CCOCC4)[n-]c(=O)c3CC2)c1OC(F)F ZINC000019567247 556807536 /nfs/dbraw/zinc/80/75/36/556807536.db2.gz ZUAULJHOBPBIRW-UHFFFAOYSA-N -1 3 436.459 1.817 40 0 IDABHM COc1ccccc1CN1CCC[C@@H](c2nc3c(c(=O)[n-]2)CN(S(C)(=O)=O)CC3)C1 ZINC000019570354 556810373 /nfs/dbraw/zinc/81/03/73/556810373.db2.gz DFAXTUURYQNJMD-MRXNPFEDSA-N -1 3 432.546 1.476 40 0 IDABHM CS(=O)(=O)N1CCc2nc([C@H]3CCCN(C(=O)CCc4ccccc4)C3)[n-]c(=O)c2C1 ZINC000019572684 556812921 /nfs/dbraw/zinc/81/29/21/556812921.db2.gz KRWBLYUVHHMLTF-KRWDZBQOSA-N -1 3 444.557 1.426 40 0 IDABHM CC(=O)N1CCc2c(=O)[n-]c([C@H]3CCN(C(=O)C[C@@H](C)n4nc(C)cc4C)C3)nc2C1 ZINC000019572698 556812963 /nfs/dbraw/zinc/81/29/63/556812963.db2.gz ZDQPUFXOMXVUQJ-WBVHZDCISA-N -1 3 426.521 1.455 40 0 IDABHM CS(=O)(=O)N1CCc2nc([C@@H]3CCCN(Cc4ccc(F)c(F)c4)C3)[n-]c(=O)c2C1 ZINC000019572715 556812997 /nfs/dbraw/zinc/81/29/97/556812997.db2.gz ZBFPUTNAWUUPGF-CQSZACIVSA-N -1 3 438.500 1.745 40 0 IDABHM CS(=O)(=O)N1CCc2nc([C@H]3CCCCN3C(=O)c3ccccc3F)[n-]c(=O)c2C1 ZINC000019572624 556813030 /nfs/dbraw/zinc/81/30/30/556813030.db2.gz MIVLEGOROJQGDT-QGZVFWFLSA-N -1 3 434.493 1.594 40 0 IDABHM CS(=O)(=O)N1CCc2nc([C@H]3CCCCN3C(=O)Cc3ccccc3F)[n-]c(=O)c2C1 ZINC000019572596 556813109 /nfs/dbraw/zinc/81/31/09/556813109.db2.gz QHKJSMGVKOITPD-GOSISDBHSA-N -1 3 448.520 1.523 40 0 IDABHM CS(=O)(=O)N1CCc2nc([C@@H]3CCCN(C(=O)CC4CCCCC4)C3)[n-]c(=O)c2C1 ZINC000019572675 556813120 /nfs/dbraw/zinc/81/31/20/556813120.db2.gz MGRQFIKTQKLHMM-MRXNPFEDSA-N -1 3 436.578 1.764 40 0 IDABHM CS(=O)(=O)N1CCc2nc([C@@H]3CCCN(Cc4cccc(F)c4F)C3)[n-]c(=O)c2C1 ZINC000019572738 556813413 /nfs/dbraw/zinc/81/34/13/556813413.db2.gz AAKOEEAFUQZGAR-CQSZACIVSA-N -1 3 438.500 1.745 40 0 IDABHM COc1ccc(CN2CCc3c(=O)[n-]c([C@@H]4CCN(S(=O)(=O)N(C)C)C4)nc3C2)cc1 ZINC000019583648 556820896 /nfs/dbraw/zinc/82/08/96/556820896.db2.gz YFNPVXJCRUDLKM-MRXNPFEDSA-N -1 3 447.561 1.345 40 0 IDABHM COc1ccccc1CN1CCc2c(=O)[n-]c([C@@H]3CCN(S(=O)(=O)N(C)C)C3)nc2C1 ZINC000019583653 556821027 /nfs/dbraw/zinc/82/10/27/556821027.db2.gz IYAHFVKTODGWQP-MRXNPFEDSA-N -1 3 447.561 1.345 40 0 IDABHM CN(C)S(=O)(=O)N1CCc2nc([C@@H]3CCCN(Cc4ccc(F)cc4)C3)[n-]c(=O)c2C1 ZINC000019583783 556821384 /nfs/dbraw/zinc/82/13/84/556821384.db2.gz CLTGJAHVJPCGKI-MRXNPFEDSA-N -1 3 449.552 1.453 40 0 IDABHM COCC(=O)N1CCc2nc([C@@H]3CCCCN3C(=O)Cc3ccccc3F)[n-]c(=O)c2C1 ZINC000019592893 556828895 /nfs/dbraw/zinc/82/88/95/556828895.db2.gz 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428.470 1.984 40 0 IDABHM COCCOc1ccc(NC(=O)C2([N-]S(=O)(=O)Cc3ccc(F)cc3F)CC2)cn1 ZINC000225928145 557793672 /nfs/dbraw/zinc/79/36/72/557793672.db2.gz RTBWQJKGVVQELG-UHFFFAOYSA-N -1 3 441.456 1.976 40 0 IDABHM COc1ccc(NC(=O)[C@@](C)([N-]S(C)(=O)=O)c2ccc(F)cc2)cc1C(=O)N(C)C ZINC000225958778 557797270 /nfs/dbraw/zinc/79/72/70/557797270.db2.gz GJISWQKSEUPUTD-FQEVSTJZSA-N -1 3 437.493 1.939 40 0 IDABHM CC(=O)N1CCC(N2CCC[C@H]2c2nc(-c3ccnc([N-]S(C)(=O)=O)c3)no2)CC1 ZINC000035425549 560080727 /nfs/dbraw/zinc/08/07/27/560080727.db2.gz YIUWRMJMZBNBMB-INIZCTEOSA-N -1 3 434.522 1.651 40 0 biogenic,in-vitro IDABHM O=C(CCNC(=O)c1cccnc1)NCC[C@@]12CCCC[C@@H]1c1c([nH]c(=O)[n-]c1=O)O2 ZINC000257268479 568696927 /nfs/dbraw/zinc/69/69/27/568696927.db2.gz MLVWQRDSILETMA-SZNDQCEHSA-N -1 3 427.461 1.398 40 0 IDABHM CC1(C)[C@@H]2C[C@H]1[C@@]1(O)[C@@H](C2)Oc2c(ccc([O-])c2C(=O)NCCCN2CCCC2=O)[C@@H]1O ZINC000257296303 568709611 /nfs/dbraw/zinc/70/96/11/568709611.db2.gz RCDUNLXMPUTPSS-IKEZHLFISA-N -1 3 444.528 1.726 40 0 IDABHM CCCN1CCN(C(=O)CN2CC(=O)[N-]C2=O)[C@@H](Cc2ccc(-c3ccncc3)cc2)C1=O ZINC000257317579 568718952 /nfs/dbraw/zinc/71/89/52/568718952.db2.gz VKJHYVMKFOBRQZ-FQEVSTJZSA-N -1 3 449.511 1.292 40 0 IDABHM O=C(CC[C@H]1CCCO1)N1CC[C@@H](c2nc3c(c(=O)[n-]2)CCN(Cc2cccnc2)C3)C1 ZINC000019339553 569226391 /nfs/dbraw/zinc/22/63/91/569226391.db2.gz HPVXQWRBIQVMKH-RTBURBONSA-N -1 3 437.544 1.998 40 0 IDABHM COc1ccc(NC(=O)O[C@@H]2CO[C@@H]3[C@@H]([N-]S(=O)(=O)Cc4ccccc4)CO[C@H]23)cc1 ZINC000004235635 291324596 /nfs/dbraw/zinc/32/45/96/291324596.db2.gz UAUMZYRPGNKVMV-MTQWCTHYSA-N -1 3 448.497 1.898 40 0 biogenic,in-vitro IDABHM CC1CCN(c2nc3c(c(=O)[n-]2)C(C(=O)Nc2ccc4c(c2)OCCO4)CC(=O)N3)CC1 ZINC000022610221 521047763 /nfs/dbraw/zinc/04/77/63/521047763.db2.gz CYPOBJFUGCLTMM-CQSZACIVSA-N -1 3 439.472 1.842 40 0 IDABHM Cc1ccc(C)c(NC(=O)C2CC(=O)Nc3nc(N4CCC(C(N)=O)CC4)[n-]c(=O)c32)c1 ZINC000022610503 524156546 /nfs/dbraw/zinc/15/65/46/524156546.db2.gz HJWWMICIZQYCEM-AWEZNQCLSA-N -1 3 438.488 1.153 40 0 IDABHM Cc1cccc([N-]S(=O)(=O)c2ccc(OCC(=O)NCCN3CCOCC3)cc2)c1 ZINC000408593214 555954909 /nfs/dbraw/zinc/95/49/09/555954909.db2.gz MZXJGMVMBMJSHQ-UHFFFAOYSA-N -1 3 433.530 1.623 40 0 IDABHM COc1ccc([N-]S(=O)(=O)c2ccc(C)cc2)cc1S(=O)(=O)N1CCOCC1 ZINC000016154224 556585831 /nfs/dbraw/zinc/58/58/31/556585831.db2.gz NTKKWTBWMMGOPN-UHFFFAOYSA-N -1 3 426.516 1.825 40 0 IDABHM COc1ccc(S(=O)(=O)[N-]c2ccc(OC)c(S(=O)(=O)N3CCOCC3)c2)cc1 ZINC000016154222 556585857 /nfs/dbraw/zinc/58/58/57/556585857.db2.gz KBVWFJMJDNJLGO-UHFFFAOYSA-N -1 3 442.515 1.526 40 0 IDABHM COc1ccc(CC(=O)N2CC[C@H](c3nc4c(c(=O)[n-]3)CCN(C(C)=O)C4)C2)cc1OC ZINC000019019094 556692975 /nfs/dbraw/zinc/69/29/75/556692975.db2.gz NZBDVPDGPPOQGO-INIZCTEOSA-N -1 3 440.500 1.663 40 0 IDABHM Cc1ccc(CC(=O)N2CCCC[C@H]2c2nc3c(c(=O)[n-]2)CCN(S(C)(=O)=O)C3)cc1 ZINC000019209739 556708400 /nfs/dbraw/zinc/70/84/00/556708400.db2.gz IFWOVMLQJKTXSU-IBGZPJMESA-N -1 3 444.557 1.692 40 0 IDABHM COc1ccccc1CN1CCc2nc([C@@H]3CCN(C(=O)c4ccn(C)n4)C3)[n-]c(=O)c2C1 ZINC000019290880 556731123 /nfs/dbraw/zinc/73/11/23/556731123.db2.gz SSWRFGHMZICTFA-QGZVFWFLSA-N -1 3 448.527 1.700 40 0 IDABHM Cn1ccc(C(=O)N[C@H](Cc2cc(=O)[n-]c(N3CCOCC3)n2)c2ccc(F)cc2)n1 ZINC000019290991 556731222 /nfs/dbraw/zinc/73/12/22/556731222.db2.gz MLFYLWOTTJPOFH-GOSISDBHSA-N -1 3 426.452 1.193 40 0 IDABHM O=C(Cn1nc(C(F)(F)F)c2c1CCCC2)NCc1cc(=O)[n-]c(N2CCOCC2)n1 ZINC000019291981 556731831 /nfs/dbraw/zinc/73/18/31/556731831.db2.gz PBNXYEPXLBMDOP-UHFFFAOYSA-N -1 3 440.426 1.017 40 0 IDABHM O=C(c1cnccn1)N1CCC[C@H]1c1nc2c(c(=O)[n-]1)CN(C(=O)c1ccc(F)cc1)CC2 ZINC000019332093 556737184 /nfs/dbraw/zinc/73/71/84/556737184.db2.gz QKWOSNSQLIQFQB-IBGZPJMESA-N -1 3 448.458 1.875 40 0 IDABHM O=C(CC[C@@H]1CCCO1)N1CC[C@H](c2nc3c(c(=O)[n-]2)CCN(Cc2cccnc2)C3)C1 ZINC000019339549 556739757 /nfs/dbraw/zinc/73/97/57/556739757.db2.gz HPVXQWRBIQVMKH-OALUTQOASA-N -1 3 437.544 1.998 40 0 IDABHM O=C(CN1CCCCC1)N[C@H](Cc1cc(=O)[n-]c(N2CCOCC2)n1)c1ccccc1 ZINC000019369373 556747132 /nfs/dbraw/zinc/74/71/32/556747132.db2.gz KDIJCEHDTUNANU-HXUWFJFHSA-N -1 3 425.533 1.492 40 0 IDABHM O=C(CC[C@H]1NC(=O)[N-]C1=O)N1CCNC(=O)[C@@H](Cc2ccc(-c3ccccc3)cc2)C1 ZINC000019374177 556750616 /nfs/dbraw/zinc/75/06/16/556750616.db2.gz YFNZCYBHAHSIHN-VQTJNVASSA-N -1 3 434.496 1.459 40 0 IDABHM O=C(Cn1cccnc1=O)N[C@@H](Cc1cc(=O)[n-]c(N2CCCC2)n1)c1ccc(F)cc1 ZINC000019403637 556754244 /nfs/dbraw/zinc/75/42/44/556754244.db2.gz YDHMVDDOMPEMST-SFHVURJKSA-N -1 3 438.463 1.166 40 0 IDABHM O=C(Cn1cccnc1=O)N[C@H](Cc1cc(=O)[n-]c(N2CCCC2)n1)c1ccc(F)cc1 ZINC000019403634 556754313 /nfs/dbraw/zinc/75/43/13/556754313.db2.gz YDHMVDDOMPEMST-GOSISDBHSA-N -1 3 438.463 1.166 40 0 IDABHM CC(C)S(=O)(=O)N1CCc2c(nc([C@@H]3CCCCN3C(=O)[C@@H]3CCCO3)[n-]c2=O)C1 ZINC000019451094 556761779 /nfs/dbraw/zinc/76/17/79/556761779.db2.gz WJNURIZCJYJLMI-IRXDYDNUSA-N -1 3 438.550 1.099 40 0 IDABHM CC(C)S(=O)(=O)N1CCc2c(nc([C@H]3CCCCN3C(=O)c3cccnc3)[n-]c2=O)C1 ZINC000019451112 556761913 /nfs/dbraw/zinc/76/19/13/556761913.db2.gz GLIIHHAHECDMTC-GOSISDBHSA-N -1 3 445.545 1.629 40 0 IDABHM C[C@@H](C(=O)N1CC[C@H](c2nc3c(c(=O)[n-]2)CCN(S(C)(=O)=O)C3)C1)c1ccccc1 ZINC000019459038 556766449 /nfs/dbraw/zinc/76/64/49/556766449.db2.gz HNWKTKJHVIIWMP-ZBFHGGJFSA-N -1 3 430.530 1.207 40 0 IDABHM CCS(=O)(=O)N1CC[C@@H](c2nc3c(c(=O)[n-]2)CCN(Cc2ccc(OC)cc2)C3)C1 ZINC000019520253 556776050 /nfs/dbraw/zinc/77/60/50/556776050.db2.gz QBEWVSHRGGGRGG-MRXNPFEDSA-N -1 3 432.546 1.888 40 0 IDABHM CCS(=O)(=O)N1CCc2c(=O)[n-]c([C@H]3CCCCN3C(=O)c3ccc(F)cc3)nc2C1 ZINC000019520462 556776587 /nfs/dbraw/zinc/77/65/87/556776587.db2.gz KQKPOXCISKXOGG-GOSISDBHSA-N -1 3 448.520 1.984 40 0 IDABHM CCS(=O)(=O)N1CCc2c(nc([C@H]3CCCCN3C(=O)c3cccnc3)[n-]c2=O)C1 ZINC000019520472 556776971 /nfs/dbraw/zinc/77/69/71/556776971.db2.gz BHGBOQURWNXZPM-QGZVFWFLSA-N -1 3 431.518 1.240 40 0 IDABHM CCc1cc(=O)[n-]c([C@H]2CCCN(C(=O)CCS(=O)(=O)c3ccc(OC)cc3)C2)n1 ZINC000019522475 556780021 /nfs/dbraw/zinc/78/00/21/556780021.db2.gz HZTGPIJGNVPXEJ-HNNXBMFYSA-N -1 3 433.530 1.911 40 0 IDABHM CCCn1ncc(C(=O)N2CC[C@@H](c3nc4c(c(=O)[n-]3)CCN(C(=O)C3CC3)C4)C2)c1C ZINC000019525856 556783434 /nfs/dbraw/zinc/78/34/34/556783434.db2.gz UPTKCRQGXRVQHQ-MRXNPFEDSA-N -1 3 438.532 1.609 40 0 IDABHM COc1ccc(C(=O)N2CCC[C@H]2c2nc3c(c(=O)[n-]2)CCN(S(C)(=O)=O)C3)s1 ZINC000019561976 556803256 /nfs/dbraw/zinc/80/32/56/556803256.db2.gz FPDNATIMUDQWLB-ZDUSSCGKSA-N -1 3 438.531 1.135 40 0 IDABHM COc1cccc(CC(=O)N2CC[C@H](c3nc4c(c(=O)[n-]3)CCN(C(=O)C3CC3)C4)C2)c1 ZINC000019564078 556804797 /nfs/dbraw/zinc/80/47/97/556804797.db2.gz PPOBBFYWJCNKFH-KRWDZBQOSA-N -1 3 436.512 1.632 40 0 IDABHM CS(=O)(=O)N1CCc2nc([C@@H]3CCCCN3C(=O)Cc3ccc(F)cc3)[n-]c(=O)c2C1 ZINC000019572586 556812838 /nfs/dbraw/zinc/81/28/38/556812838.db2.gz NFMNTUWDAZWTQT-SFHVURJKSA-N -1 3 448.520 1.523 40 0 IDABHM 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Cc1ccc([N-]S(=O)(=O)c2ccc(OCC(=O)NCCN3CCOCC3)cc2)cc1 ZINC000016293355 556598420 /nfs/dbraw/zinc/59/84/20/556598420.db2.gz WRGDDQVOFAFDQJ-UHFFFAOYSA-N -1 3 433.530 1.623 40 0 IDABHM O=C(COc1ccc(S(=O)(=O)[N-]c2ccccc2)cc1)NCCCN1CCOCC1 ZINC000016490341 556612356 /nfs/dbraw/zinc/61/23/56/556612356.db2.gz WBRLNKUODPAUEM-UHFFFAOYSA-N -1 3 433.530 1.705 40 0 IDABHM O=C(CN1CCCCCC1)N1CCCC[C@H]1c1nc2c(c(=O)[n-]1)CCN(C(=O)C1CC1)C2 ZINC000019014939 556692047 /nfs/dbraw/zinc/69/20/47/556692047.db2.gz PVPPGAIRRURJPV-FQEVSTJZSA-N -1 3 441.576 1.994 40 0 IDABHM C[C@@H](C(=O)N1CC[C@H](c2nc3c(c(=O)[n-]2)CCN(C(=O)C2CCC2)C3)C1)N1CCCC1=O ZINC000019077704 556694970 /nfs/dbraw/zinc/69/49/70/556694970.db2.gz HATHACQBBNNPTH-HOCLYGCPSA-N -1 3 441.532 1.194 40 0 IDABHM Cc1ccc(C(=O)N2CCCC[C@H]2c2nc3c(c(=O)[n-]2)CN(C(C)C)CC3)c(=O)n1C ZINC000019131675 556704398 /nfs/dbraw/zinc/70/43/98/556704398.db2.gz PVMINSODWYSLPI-IBGZPJMESA-N -1 3 425.533 1.911 40 0 IDABHM Cc1ccc(C(=O)N2CCCC[C@@H]2c2nc3c(c(=O)[n-]2)CN(C(C)C)CC3)c(=O)n1C ZINC000019131679 556704442 /nfs/dbraw/zinc/70/44/42/556704442.db2.gz PVMINSODWYSLPI-LJQANCHMSA-N -1 3 425.533 1.911 40 0 IDABHM Cc1cccc(CC(=O)N2CCCC[C@@H]2c2nc3c(c(=O)[n-]2)CCN(S(C)(=O)=O)C3)c1 ZINC000019234761 556719049 /nfs/dbraw/zinc/71/90/49/556719049.db2.gz KNPNXTDHYXBTTO-LJQANCHMSA-N -1 3 444.557 1.692 40 0 IDABHM Cc1cccc(CC(=O)N2CCCC[C@H]2c2nc3c(c(=O)[n-]2)CCN(S(C)(=O)=O)C3)c1 ZINC000019234762 556719084 /nfs/dbraw/zinc/71/90/84/556719084.db2.gz KNPNXTDHYXBTTO-IBGZPJMESA-N -1 3 444.557 1.692 40 0 IDABHM Cc1ccn(CCC(=O)N2CCCC[C@H]2c2nc3c(c(=O)[n-]2)CCN(C(=O)C2CC2)C3)n1 ZINC000019238081 556722986 /nfs/dbraw/zinc/72/29/86/556722986.db2.gz AJJIXHOFJYGMIN-IBGZPJMESA-N -1 3 438.532 1.713 40 0 IDABHM COc1ccc([C@@H]2CN(C(=O)CN3CCCC3=O)C[C@H]2c2cc(=O)[n-]c(C)n2)cc1OC ZINC000019285434 556727205 /nfs/dbraw/zinc/72/72/05/556727205.db2.gz PUQLIXOPHIEBRW-DLBZAZTESA-N -1 3 440.500 1.428 40 0 IDABHM 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CCS(=O)(=O)N1CCc2c(nc([C@@H]3CCCCN3C(=O)c3cccs3)[n-]c2=O)C1 ZINC000019520473 556776896 /nfs/dbraw/zinc/77/68/96/556776896.db2.gz CFTROXCUNWCNOT-HNNXBMFYSA-N -1 3 436.559 1.907 40 0 IDABHM COc1ccc(C(=O)N2CCC[C@@H]2c2nc3c(c(=O)[n-]2)CCN(S(C)(=O)=O)C3)s1 ZINC000019561973 556803273 /nfs/dbraw/zinc/80/32/73/556803273.db2.gz FPDNATIMUDQWLB-CYBMUJFWSA-N -1 3 438.531 1.135 40 0 IDABHM COc1ccc(C(=O)N[C@H](Cc2cc(=O)[n-]c(N3CCOCC3)n2)c2ccccc2)cn1 ZINC000019561903 556803430 /nfs/dbraw/zinc/80/34/30/556803430.db2.gz SIGWQMXDOVRKOJ-LJQANCHMSA-N -1 3 435.484 1.724 40 0 IDABHM CS(=O)(=O)N1CCc2nc([C@@H]3CCCCN3C(=O)Cc3ccccc3F)[n-]c(=O)c2C1 ZINC000019572593 556812747 /nfs/dbraw/zinc/81/27/47/556812747.db2.gz QHKJSMGVKOITPD-SFHVURJKSA-N -1 3 448.520 1.523 40 0 IDABHM CS(=O)(=O)N1CCc2nc([C@@H]3CCCN(Cc4cc(F)ccc4F)C3)[n-]c(=O)c2C1 ZINC000019572709 556813008 /nfs/dbraw/zinc/81/30/08/556813008.db2.gz NMESQNZWBRLZEC-CYBMUJFWSA-N -1 3 438.500 1.745 40 0 IDABHM 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COc1ccccc1CC(=O)N1CC[C@H](c2nc3c(c(=O)[n-]2)CCN(C(=O)C2CC2)C3)C1 ZINC000019569477 556809654 /nfs/dbraw/zinc/80/96/54/556809654.db2.gz YWWBAKZJVCPXHC-KRWDZBQOSA-N -1 3 436.512 1.632 40 0 IDABHM CS(=O)(=O)N1CCC(C(=O)N2CCC[C@@H]2c2nc(-c3ccccn3)cc(=O)[n-]2)CC1 ZINC000019572293 556812488 /nfs/dbraw/zinc/81/24/88/556812488.db2.gz UJDSDRSSKQAODB-QGZVFWFLSA-N -1 3 431.518 1.167 40 0 IDABHM CS(=O)(=O)N1CCc2nc([C@H]3CCCCN3C(=O)c3cccc(F)c3)[n-]c(=O)c2C1 ZINC000019572614 556812955 /nfs/dbraw/zinc/81/29/55/556812955.db2.gz MCZNFIDXNGBPKB-QGZVFWFLSA-N -1 3 434.493 1.594 40 0 IDABHM CS(=O)(=O)N1CCc2nc([C@@H]3CCCN(C(=O)c4ccc(F)cc4)C3)[n-]c(=O)c2C1 ZINC000019572693 556813058 /nfs/dbraw/zinc/81/30/58/556813058.db2.gz HZKXHZSSSVDIHQ-CQSZACIVSA-N -1 3 434.493 1.247 40 0 IDABHM CS(=O)(=O)N1CCc2nc([C@@H]3CCCCN3C(=O)c3ccc(F)cc3)[n-]c(=O)c2C1 ZINC000019572605 556813103 /nfs/dbraw/zinc/81/31/03/556813103.db2.gz VXMWOUYFTICLJK-KRWDZBQOSA-N -1 3 434.493 1.594 40 0 IDABHM 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CC(C)(C)c1cc2nccc([C@H]3CC[C@H](CNC(=O)CN4CC(=O)[N-]C4=O)CC3)n2n1 ZINC000100159413 557245458 /nfs/dbraw/zinc/24/54/58/557245458.db2.gz RSCBMJWJFBDJRA-GASCZTMLSA-N -1 3 426.521 1.969 40 0 IDABHM COc1ccc(Cl)cc1S(=O)(=O)[N-]CCOc1ccc(S(=O)(=O)N(C)C)cc1 ZINC000224269619 557583441 /nfs/dbraw/zinc/58/34/41/557583441.db2.gz INVKIAFKMYYLHB-UHFFFAOYSA-N -1 3 448.950 1.956 40 0 IDABHM Cc1noc(C)c1S(=O)(=O)[N-]CCOc1ccc(S(=O)(=O)N2CCCCC2)cc1 ZINC000224422309 557604434 /nfs/dbraw/zinc/60/44/34/557604434.db2.gz OKWBLNUDLPESJF-UHFFFAOYSA-N -1 3 443.547 1.823 40 0 IDABHM CN1CCN(C(=O)CC[C@@H]2NC(=O)[N-]C2=O)[C@H](Cc2cccc(-c3cccs3)c2)C1=O ZINC000257209014 568669005 /nfs/dbraw/zinc/66/90/05/568669005.db2.gz BOPVBXOCAQOZNK-DLBZAZTESA-N -1 3 440.525 1.615 40 0 IDABHM Cc1[n-][nH]c(=O)c1CCC(=O)N1CCC2(CO[C@@H]([C@@]3(C)CC[C@H](O)C(C)(C)O3)C2)CC1 ZINC000257243020 568685283 /nfs/dbraw/zinc/68/52/83/568685283.db2.gz IFEMTHCHBVSTQV-WYADAEROSA-N -1 3 435.565 1.995 40 0 IDABHM 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