smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCOc1ccc(NC(=O)C2CC(=O)Nc3nc(N4CCC(C)CC4)[n-]c(=O)c32)cc1 ZINC000022610141 521110972 /nfs/dbraw/zinc/11/09/72/521110972.db2.gz RMPXLPYCOCXPJZ-INIZCTEOSA-N -1 3 425.489 2.469 40 0 IEABHM CCn1c2ccc(S(=O)(=O)[N-]c3ccc(N4CCOCC4)cc3)cc2n(CC)c1=O ZINC000020215028 523270498 /nfs/dbraw/zinc/27/04/98/523270498.db2.gz OWOBDKADWDLTJG-UHFFFAOYSA-N -1 3 430.530 2.480 40 0 IEABHM COc1ccc(C)cc1NC(=O)C1CC(=O)Nc2nc(N3CCC(C)CC3)[n-]c(=O)c21 ZINC000022610352 523840190 /nfs/dbraw/zinc/84/01/90/523840190.db2.gz BVUAHLUYHOZHTF-AWEZNQCLSA-N -1 3 425.489 2.388 40 0 IEABHM COc1ccc(F)cc1S(=O)(=O)[N-]CCc1ccc(S(=O)(=O)N2CCCC2)cc1 ZINC000022228039 524325126 /nfs/dbraw/zinc/32/51/26/524325126.db2.gz NNMVVJZIUDOMBZ-UHFFFAOYSA-N -1 3 442.534 2.140 40 0 IEABHM Cc1cccc([N-]S(=O)(=O)c2cc(C(=O)NCCCN3CCN(C)CC3)ccc2C)c1 ZINC000022822128 524689940 /nfs/dbraw/zinc/68/99/40/524689940.db2.gz DFIZZZQQSATDBD-UHFFFAOYSA-N -1 3 444.601 2.472 40 0 IEABHM COC(=O)c1ccccc1NC(=O)[C@@H](C)[N-]S(=O)(=O)c1cc(Cl)ccc1OC ZINC000408608840 555979484 /nfs/dbraw/zinc/97/94/84/555979484.db2.gz PXVRLSSSHZSWES-LLVKDONJSA-N -1 3 426.878 2.441 40 0 IEABHM COCCNC(=O)COc1ccc(S(=O)(=O)[N-]c2ccc(OC)cc2)cc1Cl ZINC000408635963 556014624 /nfs/dbraw/zinc/01/46/24/556014624.db2.gz KMXAPONQDDGWHI-UHFFFAOYSA-N -1 3 428.894 2.291 40 0 IEABHM Cc1ccccc1NC(=O)COC(=O)[C@H]1CC(=O)N([N-]C(=O)c2ccccc2Cl)C1 ZINC000408653627 556032338 /nfs/dbraw/zinc/03/23/38/556032338.db2.gz JDANCCQEWCGSJO-AWEZNQCLSA-N -1 3 429.860 2.324 40 0 IEABHM COc1ccc(S(=O)(=O)NC(C)C)cc1NC(=O)c1ccc([N-]S(C)(=O)=O)cc1 ZINC000044883108 556674419 /nfs/dbraw/zinc/67/44/19/556674419.db2.gz PRDHFZHNNITWAL-UHFFFAOYSA-N -1 3 441.531 2.006 40 0 IEABHM CC(C)C(=O)N1CCC(c2nc([C@H]3CCCN(C(=O)c4ccnn4C)C3)cc(=O)[n-]2)CC1 ZINC000019085343 556699314 /nfs/dbraw/zinc/69/93/14/556699314.db2.gz PMYOFJHQFLVWKL-KRWDZBQOSA-N -1 3 440.548 2.298 40 0 IEABHM CC(C)C(=O)N1CCC(c2nc([C@@H]3CCCN(C(=O)c4ccnn4C)C3)cc(=O)[n-]2)CC1 ZINC000019085340 556699401 /nfs/dbraw/zinc/69/94/01/556699401.db2.gz PMYOFJHQFLVWKL-QGZVFWFLSA-N -1 3 440.548 2.298 40 0 IEABHM COc1ccc(OC)c(NC(=O)C2CC(=O)Nc3nc(N4CCC[C@@H](C)C4)[n-]c(=O)c32)c1 ZINC000139085184 556721163 /nfs/dbraw/zinc/72/11/63/556721163.db2.gz DKZGPSXJDFHMPK-TZMCWYRMSA-N -1 3 441.488 2.088 40 0 IEABHM CC(=O)Nc1ccc(NC(=O)C2CC(=O)Nc3nc(N4CCC[C@@H](C)C4)[n-]c(=O)c32)cc1 ZINC000139077577 556721285 /nfs/dbraw/zinc/72/12/85/556721285.db2.gz JLBKGELSXBXBSY-MLGOLLRUSA-N -1 3 438.488 2.029 40 0 IEABHM Cn1cc(CN2CCC[C@@H](c3nc4c(c(=O)[n-]3)CN(C(=O)c3cccs3)CC4)C2)cn1 ZINC000019290683 556730906 /nfs/dbraw/zinc/73/09/06/556730906.db2.gz UEPCTNKWLSYJKH-MRXNPFEDSA-N -1 3 438.557 2.143 40 0 IEABHM O=C(c1cc[nH]n1)N1CCCC[C@@H]1c1nc2c(c(=O)[n-]1)CN(C(=O)C1CCCCC1)CC2 ZINC000019292548 556732187 /nfs/dbraw/zinc/73/21/87/556732187.db2.gz SFBFZPNEQABDHR-LJQANCHMSA-N -1 3 438.532 2.325 40 0 IEABHM O=C(c1ccn[nH]1)N1CCCC[C@@H]1c1nc2c(c(=O)[n-]1)CN(C(=O)C1CCCCC1)CC2 ZINC000019292548 556732190 /nfs/dbraw/zinc/73/21/90/556732190.db2.gz SFBFZPNEQABDHR-LJQANCHMSA-N -1 3 438.532 2.325 40 0 IEABHM O=C(Cc1cccs1)N1CC[C@@H](c2nc3c(c(=O)[n-]2)CCN(C(=O)C2CCC2)C3)C1 ZINC000019343134 556740977 /nfs/dbraw/zinc/74/09/77/556740977.db2.gz HIKNEHRUKJHTCX-OAHLLOKOSA-N -1 3 426.542 2.075 40 0 IEABHM O=C(Cc1cccs1)N1CCCC[C@H]1c1nc2c(c(=O)[n-]1)CCN(C(=O)C1CC1)C2 ZINC000019343207 556741158 /nfs/dbraw/zinc/74/11/58/556741158.db2.gz DCQPSFFCGAWBAG-SFHVURJKSA-N -1 3 426.542 2.422 40 0 IEABHM O=C(c1ccccc1F)N1CCc2c(=O)[n-]c([C@@H]3CCN(Cc4ccccn4)C3)nc2C1 ZINC000019347691 556743522 /nfs/dbraw/zinc/74/35/22/556743522.db2.gz YNHKFVKFUIEBJX-MRXNPFEDSA-N -1 3 433.487 2.492 40 0 IEABHM O=C(Cc1ccccc1F)N1CC[C@H](c2nc3c(c(=O)[n-]2)CCN(C(=O)C2CCC2)C3)C1 ZINC000019348046 556743531 /nfs/dbraw/zinc/74/35/31/556743531.db2.gz QERYMFSKTUYDGX-KRWDZBQOSA-N -1 3 438.503 2.152 40 0 IEABHM O=C(Cc1ccc(F)cc1)N[C@@H](Cc1cc(=O)[n-]c(N2CCOCC2)n1)c1ccccc1 ZINC000019369381 556747039 /nfs/dbraw/zinc/74/70/39/556747039.db2.gz AXUUOIVJLCKTJY-NRFANRHFSA-N -1 3 436.487 2.388 40 0 IEABHM O=C(Cc1cccc(F)c1)N[C@@H](Cc1cc(=O)[n-]c(N2CCOCC2)n1)c1ccccc1 ZINC000019369386 556747084 /nfs/dbraw/zinc/74/70/84/556747084.db2.gz IWOPNDGFWIGGHK-NRFANRHFSA-N -1 3 436.487 2.388 40 0 IEABHM O=C(Cc1ccccc1F)N[C@@H](Cc1cc(=O)[n-]c(N2CCOCC2)n1)c1ccccc1 ZINC000019369391 556747099 /nfs/dbraw/zinc/74/70/99/556747099.db2.gz MSQHUQKTAJCKLH-NRFANRHFSA-N -1 3 436.487 2.388 40 0 IEABHM O=C(Cc1ccccc1)N1CC[C@@H](c2nc3c(c(=O)[n-]2)CCN(Cc2cccnc2)C3)C1 ZINC000019370117 556747502 /nfs/dbraw/zinc/74/75/02/556747502.db2.gz WBILYPXEHNDLGX-HXUWFJFHSA-N -1 3 429.524 2.282 40 0 IEABHM O=C(CN1CCc2nc(N3CCCC3)[n-]c(=O)c2C1)N1CCC(Cc2ccccc2)CC1 ZINC000019370581 556747901 /nfs/dbraw/zinc/74/79/01/556747901.db2.gz FNZBLFBFZNOHMZ-UHFFFAOYSA-N -1 3 435.572 2.210 40 0 IEABHM O=C(Cc1c[nH]c2ccccc12)N1CC[C@H](c2nc3c(c(=O)[n-]2)CCN(C(=O)C2CC2)C3)C1 ZINC000019375996 556751885 /nfs/dbraw/zinc/75/18/85/556751885.db2.gz VFSZAVCQJZKWNZ-INIZCTEOSA-N -1 3 445.523 2.105 40 0 IEABHM O=C(c1ccncc1)N1CCc2c(=O)[n-]c([C@@H]3CCCN3C(=O)C3[C@@H]4CCCC[C@H]34)nc2C1 ZINC000019404939 556754461 /nfs/dbraw/zinc/75/44/61/556754461.db2.gz UGDAXLDIUINBEU-YDGDNJSCSA-N -1 3 447.539 2.463 40 0 IEABHM O=C(Cc1ccsc1)N1CCC[C@@H]1c1nc2c(c(=O)[n-]1)CCN(C(=O)c1ccncc1)C2 ZINC000019404991 556754903 /nfs/dbraw/zinc/75/49/03/556754903.db2.gz DFGGLFBCPWWODI-LJQANCHMSA-N -1 3 449.536 2.331 40 0 IEABHM COc1ccc(CC(=O)N2CCC[C@H]2c2nc3c(c(=O)[n-]2)CN(C(C)C)CC3)cc1OC ZINC000019448255 556757468 /nfs/dbraw/zinc/75/74/68/556757468.db2.gz WFVLGALOKATVNI-IBGZPJMESA-N -1 3 440.544 2.460 40 0 IEABHM CC(C)S(=O)(=O)N1CCc2c(nc([C@H]3CCCCN3C(=O)c3ccccc3)[n-]c2=O)C1 ZINC000019451104 556761900 /nfs/dbraw/zinc/76/19/00/556761900.db2.gz ATIVWTVODHJUMU-LJQANCHMSA-N -1 3 444.557 2.234 40 0 IEABHM CCCC(=O)N1CCc2c(=O)[n-]c([C@H]3CCCCN3C(=O)[C@@H](C)Cn3cccn3)nc2C1 ZINC000019501637 556773014 /nfs/dbraw/zinc/77/30/14/556773014.db2.gz YQLQUQWGEMRATA-QFBILLFUSA-N -1 3 440.548 2.041 40 0 IEABHM CCS(=O)(=O)N1CCc2c(nc([C@@H]3CCCCN3C(=O)CC3CCCC3)[n-]c2=O)C1 ZINC000019520453 556776642 /nfs/dbraw/zinc/77/66/42/556776642.db2.gz HBLXOHZXTFGVLN-SFHVURJKSA-N -1 3 436.578 2.112 40 0 IEABHM CCOCc1cc(CN2CCc3nc(N4CCOCC4)[n-]c(=O)c3CC2)ccc1OC ZINC000019531185 556791796 /nfs/dbraw/zinc/79/17/96/556791796.db2.gz ICWPOCVEVSKHER-UHFFFAOYSA-N -1 3 428.533 2.165 40 0 IEABHM CCOc1cc(CN2CCC[C@H](c3cc(=O)[n-]c(N4CCOCC4)n3)C2)ccc1OC ZINC000019531980 556792250 /nfs/dbraw/zinc/79/22/50/556792250.db2.gz JHXPUTRDRVCNBH-SFHVURJKSA-N -1 3 428.533 2.393 40 0 IEABHM COc1cc(C(=O)N2CC[C@@H](c3nc(-c4ccccn4)cc(=O)[n-]3)C2)cc(OC)c1OC ZINC000019549481 556794475 /nfs/dbraw/zinc/79/44/75/556794475.db2.gz HCDJPQOIMMVZGX-CQSZACIVSA-N -1 3 436.468 2.487 40 0 IEABHM COc1ccc(OC)c(C(=O)N2CC[C@H](c3nc(-c4cccnc4OC)cc(=O)[n-]3)C2)c1 ZINC000019551011 556795433 /nfs/dbraw/zinc/79/54/33/556795433.db2.gz BFYMDGHNCWIWSF-AWEZNQCLSA-N -1 3 436.468 2.487 40 0 IEABHM COc1ccc(CN2CCc3c(=O)[n-]c([C@H]4CCN(C(=O)[C@@H]5CCCO5)C4)nc3C2)cc1 ZINC000019555633 556798656 /nfs/dbraw/zinc/79/86/56/556798656.db2.gz OALOIAZRVIPDJN-UWJYYQICSA-N -1 3 438.528 2.244 40 0 IEABHM COc1ccc(CN2CCc3c(=O)[n-]c([C@@H]4CCN(C(=O)c5cnccn5)C4)nc3C2)cc1 ZINC000019555657 556798668 /nfs/dbraw/zinc/79/86/68/556798668.db2.gz GPUPHHGGFYNINQ-QGZVFWFLSA-N -1 3 446.511 2.169 40 0 IEABHM COc1cccc(CN2CCCC[C@@H]2c2nc3c(c(=O)[n-]2)CN(S(C)(=O)=O)CC3)c1 ZINC000019565240 556806213 /nfs/dbraw/zinc/80/62/13/556806213.db2.gz WZTFUJXIVPBEBK-LJQANCHMSA-N -1 3 432.546 2.236 40 0 IEABHM Cc1c2ccccc2oc1CN1CCC[C@@H]1c1nc2c(c(=O)[n-]1)CCN(S(C)(=O)=O)C2 ZINC000019566375 556807093 /nfs/dbraw/zinc/80/70/93/556807093.db2.gz SANKSHXRHWBJNL-GOSISDBHSA-N -1 3 442.541 2.479 40 0 IEABHM COc1cccc(OC)c1OCC(=O)N1CC[C@@H](c2nc(-c3cccnc3)cc(=O)[n-]2)C1 ZINC000019568186 556808163 /nfs/dbraw/zinc/80/81/63/556808163.db2.gz QOZYYKJZCJJNRN-MRXNPFEDSA-N -1 3 436.468 2.244 40 0 IEABHM COc1ccc(NC(=O)C2CC(=O)Nc3nc(N4CCC[C@H](C)C4)[n-]c(=O)c32)c(OC)c1 ZINC000040388982 556812934 /nfs/dbraw/zinc/81/29/34/556812934.db2.gz NGDVEWOLZDDUGV-JSGCOSHPSA-N -1 3 441.488 2.088 40 0 IEABHM CS(=O)(=O)N1CCc2c(nc([C@H]3CCCCN3C(=O)CCC3CCCC3)[n-]c2=O)C1 ZINC000019572874 556813316 /nfs/dbraw/zinc/81/33/16/556813316.db2.gz LRWGSDBKXDRVLC-GOSISDBHSA-N -1 3 436.578 2.112 40 0 IEABHM COc1ccc2c(c1)C=C(C(=O)N1CCC[C@H](c3nc4c(c(=O)[n-]3)CN(C)CC4)C1)CO2 ZINC000019590214 556825312 /nfs/dbraw/zinc/82/53/12/556825312.db2.gz VLERZGFULWJPFQ-HNNXBMFYSA-N -1 3 436.512 2.361 40 0 IEABHM COCCCn1c(=O)[n-]c(=O)c2c3c(cnc21)C(=O)C[C@H](c1ccc(OC)c(OC)c1)C3 ZINC000019821257 556924466 /nfs/dbraw/zinc/92/44/66/556924466.db2.gz KJRZBFOPHOQXDC-CQSZACIVSA-N -1 3 439.468 2.051 40 0 IEABHM CNC(=O)[C@@]1(Cc2cccc(-c3ccc(C)cc3)c2)CN(C(=O)Cc2c[n-][nH]c2=O)CCO1 ZINC000072389148 556959179 /nfs/dbraw/zinc/95/91/79/556959179.db2.gz MTCJTAIZGLROON-RUZDIDTESA-N -1 3 448.523 2.220 40 0 IEABHM COCCCNC(=O)[C@@H](Cc1ccccc1)[N-]S(=O)(=O)c1cc(Cl)ccc1OC ZINC000020009403 556959979 /nfs/dbraw/zinc/95/99/79/556959979.db2.gz ISRMIMQUOIGNRX-QGZVFWFLSA-N -1 3 440.949 2.391 40 0 IEABHM O=C(c1cccs1)N1CCc2nc(C3CCN(C(=O)c4ccccn4)CC3)[n-]c(=O)c2C1 ZINC000072398900 556971141 /nfs/dbraw/zinc/97/11/41/556971141.db2.gz HXJOHSZPZHAPLT-UHFFFAOYSA-N -1 3 449.536 2.445 40 0 IEABHM CO[C@H]1CC[C@H](C(=O)N2CC[C@H](c3nc4c(c(=O)[n-]3)CCN(C(=O)C3CCC3)C4)C2)CC1 ZINC000257256892 556988974 /nfs/dbraw/zinc/98/89/74/556988974.db2.gz KNHXWVRDFRAMDA-BZSNNMDCSA-N -1 3 442.560 2.388 40 0 IEABHM COc1cc(/C=C2\SC(=O)N(CC(=O)NC[C@@H]3CCCO3)C2=O)cc(Cl)c1[O-] ZINC000409199893 556999007 /nfs/dbraw/zinc/99/90/07/556999007.db2.gz FMUHVTAACWDADA-ODYDIQAQSA-N -1 3 426.878 2.386 40 0 IEABHM Cc1cc(C)cc([N-]S(=O)(=O)c2ccc(OCC(=O)N3CCC(C(N)=O)CC3)cc2)c1 ZINC000409376192 557087812 /nfs/dbraw/zinc/08/78/12/557087812.db2.gz VRFNLGNOEJLQRQ-UHFFFAOYSA-N -1 3 445.541 2.207 40 0 IEABHM CO[C@H]1CC[C@H](C(=O)N2CC[C@H](c3nc4c(c(=O)[n-]3)CCN(C(=O)C3CCC3)C4)C2)CC1 ZINC000100239033 557254296 /nfs/dbraw/zinc/25/42/96/557254296.db2.gz KNHXWVRDFRAMDA-OKZBNKHCSA-N -1 3 442.560 2.388 40 0 IEABHM COc1ccc(CC[N-]S(=O)(=O)c2cc3oc(=O)n(C)c3cc2Cl)cc1OC ZINC000223341787 557460408 /nfs/dbraw/zinc/46/04/08/557460408.db2.gz LFAJGFBQNPRYFN-UHFFFAOYSA-N -1 3 426.878 2.323 40 0 IEABHM COc1cc(C[N-]S(=O)(=O)c2nnc(NC(=O)C(C)(C)C)s2)cc(OC)c1OC ZINC000224896975 557664237 /nfs/dbraw/zinc/66/42/37/557664237.db2.gz YUVFSFWRUKRIGW-UHFFFAOYSA-N -1 3 444.535 2.027 40 0 IEABHM Cc1ccc(S(=O)(=O)N2CCO[C@@H](c3cncc([N-]c4ncccn4)n3)C2)cc1F ZINC000257211843 568670901 /nfs/dbraw/zinc/67/09/01/568670901.db2.gz CASFEWNWMQKSLU-QGZVFWFLSA-N -1 3 430.465 2.220 40 0 IEABHM COc1ccccc1[C@H]1CN(C(=O)C(C)(C)[N-]S(=O)(=O)c2cccs2)CCN1C ZINC000257262640 568694336 /nfs/dbraw/zinc/69/43/36/568694336.db2.gz LMEMEUSLLCQMQJ-MRXNPFEDSA-N -1 3 437.587 2.329 40 0 IEABHM Cn1cc(-c2ccncc2)c(-c2ccc(CNC(=O)CCNc3nc([O-])cs3)cc2)n1 ZINC000257304491 568713343 /nfs/dbraw/zinc/71/33/43/568713343.db2.gz SLXOLIVHOCWZHX-UHFFFAOYSA-N -1 3 434.525 2.374 40 0 IEABHM O=S(=O)(CCCc1ccccc1)N1CCO[C@H](c2cncc([N-]c3ncccn3)n2)C1 ZINC000257339615 568728405 /nfs/dbraw/zinc/72/84/05/568728405.db2.gz ZCMWZCJVZONGGW-IBGZPJMESA-N -1 3 440.529 2.346 40 0 IEABHM CCOc1ccc(N2C(=O)[C@@H]3[C@H](SC(N)=C4C(=O)Oc5cc([O-])ccc5[C@H]43)C2=O)cc1 ZINC000101373630 568831883 /nfs/dbraw/zinc/83/18/83/568831883.db2.gz ILZMDKUUNVHAOI-BQFCYCMXSA-N -1 3 438.461 2.269 40 0 IEABHM O=S(=O)([N-]C[C@H]1C=CS(=O)(=O)C1)c1cc(Br)ccc1Br ZINC000575423679 568864033 /nfs/dbraw/zinc/86/40/33/568864033.db2.gz PUCXYDKVYHBAAQ-MRVPVSSYSA-N -1 3 445.154 2.048 40 0 IEABHM O=S(=O)([N-]C[C@@H]1C=CS(=O)(=O)C1)c1cc(Br)ccc1Br ZINC000575423685 568864063 /nfs/dbraw/zinc/86/40/63/568864063.db2.gz PUCXYDKVYHBAAQ-QMMMGPOBSA-N -1 3 445.154 2.048 40 0 IEABHM COc1cccc(NC(=O)COC(=O)[C@@H]2CC(=O)N([N-]C(=O)c3ccccc3Cl)C2)c1 ZINC000138826685 569254264 /nfs/dbraw/zinc/25/42/64/569254264.db2.gz USAKYDLSVDYHOG-CYBMUJFWSA-N -1 3 445.859 2.024 40 0 IEABHM CC(=O)Nc1ccc(NC(=O)C2CC(=O)Nc3nc(N4CCC[C@H](C)C4)[n-]c(=O)c32)cc1 ZINC000139077699 569254640 /nfs/dbraw/zinc/25/46/40/569254640.db2.gz JLBKGELSXBXBSY-BLLLJJGKSA-N -1 3 438.488 2.029 40 0 IEABHM COc1ccc(OC)c(NC(=O)C([O-])=C(C(C)=O)c2nc3ccc(Cl)cc3[nH]c2=O)c1 ZINC000001626543 555706798 /nfs/dbraw/zinc/70/67/98/555706798.db2.gz YXNCNEACHWMYFR-QGZVFWFLSA-N -1 3 443.843 2.474 40 0 IEABHM COc1ccccc1NC(=O)COC(=O)[C@@H]1CC(=O)N([N-]C(=O)c2ccccc2Cl)C1 ZINC000408661873 556042152 /nfs/dbraw/zinc/04/21/52/556042152.db2.gz WFQCLPCXQALWID-CYBMUJFWSA-N -1 3 445.859 2.024 40 0 IEABHM Cc1cc(C(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)ccc1[N-]S(C)(=O)=O ZINC000013680645 556556346 /nfs/dbraw/zinc/55/63/46/556556346.db2.gz RWXYGBNFPITNGT-UHFFFAOYSA-N -1 3 437.543 2.403 40 0 IEABHM CC(C)C(=O)N1CCC(c2nc([C@H]3CCCN(C(=O)[C@@H]4CCCO4)C3)cc(=O)[n-]2)CC1 ZINC000019085278 556699069 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O=S(=O)([N-]c1ccc(N[C@H]2CS(=O)(=O)C[C@@H]2O)cc1)c1ccc2ccccc2c1 ZINC000575421580 568863824 /nfs/dbraw/zinc/86/38/24/568863824.db2.gz KCQRTBYVZLSHAR-PMACEKPBSA-N -1 3 432.523 2.210 40 0 IEABHM COc1ccc(CN2CCc3nc([C@H]4CCCN4C(=O)[C@H]4CCOC4)[n-]c(=O)c3C2)cc1 ZINC000247891988 569206377 /nfs/dbraw/zinc/20/63/77/569206377.db2.gz MXFAMQBQRSOSMT-LAUBAEHRSA-N -1 3 438.528 2.449 40 0 IEABHM CCS(=O)(=O)N1CCc2c(nc([C@H]3CCCCN3C(=O)[C@H]3[C@@H]4CCCC[C@@H]43)[n-]c2=O)C1 ZINC000253490345 569208680 /nfs/dbraw/zinc/20/86/80/569208680.db2.gz IHSMGNKKHVHFFU-OHQAAIJDSA-N -1 3 448.589 2.380 40 0 IEABHM CCS(=O)(=O)N1CCC[C@H](c2nc3c(nnn3Cc3ccccc3Cl)c(=O)[n-]2)C1 ZINC000006161929 193886968 /nfs/dbraw/zinc/88/69/68/193886968.db2.gz DJTNHJUQUUMSAK-ZDUSSCGKSA-N -1 3 436.925 2.158 40 0 IEABHM CC(=O)N1CCCN(CC[C@H]2CN(C(=O)c3ccc(F)cc3)CC[C@H]2CC(=O)[O-])CC1 ZINC000012481082 519527759 /nfs/dbraw/zinc/52/77/59/519527759.db2.gz JHCCWTDKQUFIQO-PMACEKPBSA-N -1 3 433.524 2.323 40 0 biogenic,in-vitro IEABHM 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556695440 /nfs/dbraw/zinc/69/54/40/556695440.db2.gz GZUMASOVXZIVRG-DJJJIMSYSA-N -1 3 428.464 2.357 40 0 IEABHM CC(=O)N1CCc2c(=O)[n-]c([C@H]3CCCN3C(=O)[C@@H](C)Oc3ccccc3F)nc2C1 ZINC000019078760 556695499 /nfs/dbraw/zinc/69/54/99/556695499.db2.gz VNADIXDHVBTMGU-FZKQIMNGSA-N -1 3 428.464 2.357 40 0 IEABHM COc1ccc(NC(=O)C2CC(=O)Nc3nc(N4CCCC[C@@H]4C)[n-]c(=O)c32)c(OC)c1 ZINC000139106634 556721223 /nfs/dbraw/zinc/72/12/23/556721223.db2.gz WHNKOTOSKMIKOE-GXTWGEPZSA-N -1 3 441.488 2.230 40 0 IEABHM Cc1ccnn1CCC(=O)N1CC[C@H](c2nc3c(c(=O)[n-]2)CCN(C2CCCCC2)C3)C1 ZINC000019238402 556723426 /nfs/dbraw/zinc/72/34/26/556723426.db2.gz GPRCIWMSMOHQKR-SFHVURJKSA-N -1 3 438.576 2.372 40 0 IEABHM CCOc1ccc(N2C(=O)[C@H]3SC(N)=C4C(=O)Oc5cc([O-])ccc5[C@@H]4[C@H]3C2=O)cc1 ZINC000079487987 556738719 /nfs/dbraw/zinc/73/87/19/556738719.db2.gz ILZMDKUUNVHAOI-NUJGCVRESA-N -1 3 438.461 2.269 40 0 IEABHM O=C([C@@H]1CCOC1)N1CCC[C@H]1c1nc2c(c(=O)[n-]1)CN(Cc1ccccc1F)CC2 ZINC000019349274 556744064 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2.469 40 0 IEABHM CO[C@@H]1CCC[C@@H](C(=O)N2CCCC[C@@H]2c2nc3c(c(=O)[n-]2)CCN(C(=O)C2CC2)C3)C1 ZINC000019592623 556828627 /nfs/dbraw/zinc/82/86/27/556828627.db2.gz KSKKQIUFWYGUNI-MBOZVWFJSA-N -1 3 442.560 2.323 40 0 IEABHM COCCC(=O)N1CC[C@@H](c2nc3c(c(=O)[n-]2)CCN(Cc2ccccc2OC)C3)C1 ZINC000019593090 556829435 /nfs/dbraw/zinc/82/94/35/556829435.db2.gz MVMQSDCWZUTOKY-QGZVFWFLSA-N -1 3 426.517 2.102 40 0 IEABHM CNC(=O)c1sc2ccccc2c1C[C@@H]1CCCN1C(=O)CCNc1nc([O-])cs1 ZINC000072370287 556934344 /nfs/dbraw/zinc/93/43/44/556934344.db2.gz GHKGIXDISMZKKP-ZDUSSCGKSA-N -1 3 444.582 2.404 40 0 IEABHM CCn1nc([C@@H](C)C(=O)N2[C@@H]3CC[C@H]2Cc2c(=O)[n-]c(C)nc2C3)c2ccccc2c1=O ZINC000072373139 556945398 /nfs/dbraw/zinc/94/53/98/556945398.db2.gz RQGCFOASUHLCHF-VNQPRFMTSA-N -1 3 433.512 2.070 40 0 IEABHM CCCn1c(=O)[n-]c(=O)c2c3c(cnc21)C(=O)C[C@@H](c1cc(OC)c(OC)c(OC)c1)C3 ZINC000019962316 556955886 /nfs/dbraw/zinc/95/58/86/556955886.db2.gz OTWIVIXWFCDGDZ-LBPRGKRZSA-N -1 3 439.468 2.433 40 0 IEABHM CC(C)C[C@@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](N)CC(C)C)C(=O)[O-] ZINC000079670338 557016737 /nfs/dbraw/zinc/01/67/37/557016737.db2.gz FPFOYSCDUWTZBF-YSIASYRMSA-N -1 3 430.549 2.184 40 0 IEABHM CCn1c(SCC(=O)Nc2ccc(S(N)(=O)=O)cc2)nnc1-c1ccccc1[O-] ZINC000409411379 557104440 /nfs/dbraw/zinc/10/44/40/557104440.db2.gz HKCJQSYFKOOKDZ-UHFFFAOYSA-N -1 3 433.515 2.049 40 0 IEABHM COc1ccc(F)cc1S(=O)(=O)[N-]Cc1ccc(S(=O)(=O)N2CCCC2)cc1 ZINC000020768754 557126576 /nfs/dbraw/zinc/12/65/76/557126576.db2.gz BXYVARJMCAZBGC-UHFFFAOYSA-N -1 3 428.507 2.097 40 0 IEABHM O=C(C1CC1)N1CCC[C@@H](c2cc3nc4c(c(=O)n3[n-]2)CN(C2CCOCC2)CC4)C1 ZINC000100233615 557250556 /nfs/dbraw/zinc/25/05/56/557250556.db2.gz NHVFSHUBEGHUAD-MRXNPFEDSA-N -1 3 425.533 2.088 40 0 IEABHM Cc1ccc(S(=O)(=O)[N-]c2cccc(C(=O)NCCCN3CCN(C)CC3)c2)cc1 ZINC000022822202 557271250 /nfs/dbraw/zinc/27/12/50/557271250.db2.gz PJMPMPFYHBDAJZ-UHFFFAOYSA-N -1 3 430.574 2.163 40 0 IEABHM Cc1cccc([N-]S(=O)(=O)c2ccc(OCC(=O)NCCSc3nc[nH]n3)cc2)c1 ZINC000222690611 557374466 /nfs/dbraw/zinc/37/44/66/557374466.db2.gz UNKKKIFXAULNIP-UHFFFAOYSA-N -1 3 447.542 2.201 40 0 IEABHM CCOc1ccc(NC(=O)C2CC(=O)Nc3nc(N4CCC[C@@H](C)C4)[n-]c(=O)c32)cc1 ZINC000223053516 557422071 /nfs/dbraw/zinc/42/20/71/557422071.db2.gz SJLQWVWHOZQIBB-CZUORRHYSA-N -1 3 425.489 2.469 40 0 IEABHM Cc1ccccc1C(=O)Nc1nnc(S(=O)(=O)[N-]CCCN2CCC[C@@H](C)C2)s1 ZINC000223606955 557491124 /nfs/dbraw/zinc/49/11/24/557491124.db2.gz CPRNPVIGMRJRLR-CQSZACIVSA-N -1 3 437.591 2.499 40 0 IEABHM Cc1ccc(C(=O)Nc2nnc(S(=O)(=O)[N-]CCCN3CCC[C@@H](C)C3)s2)cc1 ZINC000223719909 557505991 /nfs/dbraw/zinc/50/59/91/557505991.db2.gz PEZCXWITYAAWTK-OAHLLOKOSA-N -1 3 437.591 2.499 40 0 IEABHM COc1ccc(C(=O)Nc2cccc(-c3nc(C)cc(=O)[n-]3)c2)cc1S(=O)(=O)N(C)C ZINC000226044925 557802285 /nfs/dbraw/zinc/80/22/85/557802285.db2.gz FGAFEAUVGZMFJJ-UHFFFAOYSA-N -1 3 442.497 2.257 40 0 IEABHM Cc1cc(=O)[n-]c(-c2cccc(NC(=O)CN(C)S(=O)(=O)c3ccc(F)cc3)c2)n1 ZINC000226056619 557803109 /nfs/dbraw/zinc/80/31/09/557803109.db2.gz WOCUQWYRLYJZJD-UHFFFAOYSA-N -1 3 430.461 2.144 40 0 IEABHM Cc1ccc(S(=O)(=O)N(C)CC(=O)Nc2cccc(-c3nc(C)cc(=O)[n-]3)c2)cc1 ZINC000226061514 557803409 /nfs/dbraw/zinc/80/34/09/557803409.db2.gz VOEJJMFARNOKEC-UHFFFAOYSA-N -1 3 426.498 2.313 40 0 IEABHM COc1ccc(NC(=O)C2CC(=O)Nc3nc(N4CCC[C@H](C)C4)[n-]c(=O)c32)c(OC)c1 ZINC000139086887 569254636 /nfs/dbraw/zinc/25/46/36/569254636.db2.gz NGDVEWOLZDDUGV-GXTWGEPZSA-N -1 3 441.488 2.088 40 0 IEABHM COc1ccc(F)cc1S(=O)(=O)[N-]CCc1ccc(S(=O)(=O)NC(C)C)cc1 ZINC000022228054 524326972 /nfs/dbraw/zinc/32/69/72/524326972.db2.gz AXGXQTZCGWHNTN-UHFFFAOYSA-N -1 3 430.523 2.042 40 0 IEABHM CCOc1ccc([N-]S(=O)(=O)c2ccc(OCC(=O)NCCCO)c(Cl)c2)cc1 ZINC000408625713 555996365 /nfs/dbraw/zinc/99/63/65/555996365.db2.gz UBDMZAAJFLGPAW-UHFFFAOYSA-N -1 3 442.921 2.417 40 0 IEABHM CCN1CCN(C(=O)COc2ccc(S(=O)(=O)[N-]c3ccc(OC)cc3)cc2C)CC1 ZINC000408675070 556066440 /nfs/dbraw/zinc/06/64/40/556066440.db2.gz QKJNIPMMCNRQNU-UHFFFAOYSA-N 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