smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C[C@H](CNC(=O)c1ccco1)Oc1ccc(CN2CC[NH+](Cc3cccnc3)CC2)cc1 ZINC000299763185 568755930 /nfs/dbraw/zinc/75/59/30/568755930.db2.gz PJBZUHSYLMKCJS-HXUWFJFHSA-N 1 2 434.540 3.190 10 0 IGAELO COc1ccccc1[C@H]1c2c(oc3ccc(C)cc3c2=O)C(=O)N1CCC[NH+]1CCOCC1 ZINC000095115632 569358363 /nfs/dbraw/zinc/35/83/63/569358363.db2.gz ZEMPURDSDWUWAE-QHCPKHFHSA-N 1 2 448.519 3.378 10 0 IGAELO CN1CC[NH+](Cc2cc(-c3ccc(F)cc3)ccc2OCC(=O)NCc2ccncc2)CC1 ZINC000020779106 523909744 /nfs/dbraw/zinc/90/97/44/523909744.db2.gz SYNPPTPCVSRPBO-UHFFFAOYSA-N 1 2 448.542 3.330 10 0 IGAELO Cc1cc(F)ccc1-n1cc(C(=O)O)c(=O)c2cc(F)c(N3C[C@H](C)[NH2+][C@@H](C)C3)cc21 ZINC000026746965 563036402 /nfs/dbraw/zinc/03/64/02/563036402.db2.gz YXOXXCCLXWLWBV-KBPBESRZSA-N 1 2 427.451 3.462 10 0 IGAELO O=C(Nc1ccc(C(F)(F)F)cc1)Nc1cccc(C(=O)NCC[NH+]2CCOCC2)c1 ZINC000049111035 563138252 /nfs/dbraw/zinc/13/82/52/563138252.db2.gz FIBLRROHPLLOBZ-UHFFFAOYSA-N 1 2 436.434 3.411 10 0 IGAELO CCCN(C)c1cc(CC)[nH+]c(SCc2ccc(C(=O)N3CCN(C(C)=O)CC3)o2)n1 ZINC000036028547 521516086 /nfs/dbraw/zinc/51/60/86/521516086.db2.gz SKZNPYGTGWRRLA-UHFFFAOYSA-N 1 2 445.589 3.075 10 0 IGAELO O=C(C[NH+]1CCC2(CC1)N=C(c1ccccc1)C(=O)N2)Nc1ccccc1C(F)(F)F ZINC000021042632 526732662 /nfs/dbraw/zinc/73/26/62/526732662.db2.gz OKTCRUVTKWSYIJ-UHFFFAOYSA-N 1 2 430.430 3.055 10 0 IGAELO CC[C@H](C)[N@H+](Cc1nc(C(=O)NCCN2CCOCC2)co1)Cc1cccc(Cl)c1 ZINC000036063791 569587850 /nfs/dbraw/zinc/58/78/50/569587850.db2.gz CHXDSCCUNQESIF-KRWDZBQOSA-N 1 2 434.968 3.191 10 0 IGAELO CC[C@H](C)[N@@H+](Cc1nc(C(=O)NCCN2CCOCC2)co1)Cc1cccc(Cl)c1 ZINC000036063791 569587851 /nfs/dbraw/zinc/58/78/51/569587851.db2.gz CHXDSCCUNQESIF-KRWDZBQOSA-N 1 2 434.968 3.191 10 0 IGAELO Cc1nn(CCCC(=O)N2CCN(c3cccc[nH+]3)CC2)c(=O)c2c3ccccc3sc21 ZINC000009289543 132312749 /nfs/dbraw/zinc/31/27/49/132312749.db2.gz GCPZIQFXUBXVCR-UHFFFAOYSA-N 1 2 447.564 3.444 10 0 IGAELO CC(C)C[C@@H]1[NH2+]C2(CCN(S(=O)(=O)c3cccc(Cl)c3)CC2)N(CC(C)C)C1=O ZINC000036029194 519281099 /nfs/dbraw/zinc/28/10/99/519281099.db2.gz VLIWYYCBOVLLAO-IBGZPJMESA-N 1 2 442.025 3.323 10 0 IGAELO COc1ccccc1[C@@H](C)NC(=O)C[NH+]1CCC(C(=O)c2ccc3c(c2)OCCO3)CC1 ZINC000032888423 556511148 /nfs/dbraw/zinc/51/11/48/556511148.db2.gz MEJKNEBDROHAEW-QGZVFWFLSA-N 1 2 438.524 3.239 10 0 IGAELO Cc1ccc(CCC(=O)N2CCC3(C[C@H]3C(=O)N3CCN(c4cccc[nH+]4)CC3)CC2)cc1 ZINC000011787677 132339857 /nfs/dbraw/zinc/33/98/57/132339857.db2.gz HVFADKFZTXZUIV-QHCPKHFHSA-N 1 2 446.595 3.300 10 0 IGAELO CC(C)C[C@H]1[NH2+]C2(CCN(S(=O)(=O)c3cccc(Cl)c3)CC2)N(CC(C)C)C1=O ZINC000036029193 519420095 /nfs/dbraw/zinc/42/00/95/519420095.db2.gz VLIWYYCBOVLLAO-LJQANCHMSA-N 1 2 442.025 3.323 10 0 IGAELO Cc1ccc(C(=O)NC2CC2)cc1-c1ccc2nc(NCC[NH+]3CCOCC3)ncc2c1 ZINC000020148990 563023822 /nfs/dbraw/zinc/02/38/22/563023822.db2.gz MNEXDVSJIUQQRH-UHFFFAOYSA-N 1 2 431.540 3.242 10 0 in-vivo IGAELO COc1ccc(Nc2cc(NCCNS(=O)(=O)c3ccc(F)cc3F)[nH+]c(C)n2)cc1 ZINC000224139039 568906591 /nfs/dbraw/zinc/90/65/91/568906591.db2.gz YULDLYISWKGFHA-UHFFFAOYSA-N 1 2 449.483 3.206 10 0 IGAELO CN(c1nc(N2CCOCC2)c2c([nH+]1)CCN(C(=O)CC(C)(C)C)C2)C1CCCCC1 ZINC000037580194 569586889 /nfs/dbraw/zinc/58/68/89/569586889.db2.gz MTJFZHAWVPQIQZ-UHFFFAOYSA-N 1 2 429.609 3.403 10 0 IGAELO CC(=O)N1CC[NH+](Cc2ccc3c(c2)CN(C(=O)c2ccc(Cl)cc2)CCO3)CC1 ZINC000020774355 519588907 /nfs/dbraw/zinc/58/89/07/519588907.db2.gz RJRBXCXIQIHXFQ-UHFFFAOYSA-N 1 2 427.932 3.039 10 0 IGAELO Cc1ccc(C[N@@H+]2CCNC(=O)[C@H]2CC(=O)NCc2cc(C(F)(F)F)ccc2F)cc1 ZINC000020905971 524461008 /nfs/dbraw/zinc/46/10/08/524461008.db2.gz PMRGSMXOHLJZQO-LJQANCHMSA-N 1 2 437.437 3.160 10 0 IGAELO Cc1ccc(C[N@H+]2CCNC(=O)[C@H]2CC(=O)NCc2cc(C(F)(F)F)ccc2F)cc1 ZINC000020905971 524461018 /nfs/dbraw/zinc/46/10/18/524461018.db2.gz PMRGSMXOHLJZQO-LJQANCHMSA-N 1 2 437.437 3.160 10 0 IGAELO CC(=O)Nc1ccc(C[N@H+]2CCc3c(c(C(=O)N4CCc5ccccc5C4)nn3C)C2)s1 ZINC000014740939 557178217 /nfs/dbraw/zinc/17/82/17/557178217.db2.gz BOXMKTGFXMSJOH-UHFFFAOYSA-N 1 2 449.580 3.197 10 0 IGAELO CC(=O)Nc1ccc(C[N@@H+]2CCc3c(c(C(=O)N4CCc5ccccc5C4)nn3C)C2)s1 ZINC000014740939 557178219 /nfs/dbraw/zinc/17/82/19/557178219.db2.gz BOXMKTGFXMSJOH-UHFFFAOYSA-N 1 2 449.580 3.197 10 0 IGAELO COc1ccc([C@@H](c2nnnn2C2CCCC2)N2CC[NH+](Cc3ccncc3)CC2)cc1 ZINC000022928634 568612972 /nfs/dbraw/zinc/61/29/72/568612972.db2.gz CCHUHWPJYHELNV-QHCPKHFHSA-N 1 2 433.560 3.099 10 0 IGAELO CC[C@@H]1S[C@@H](c2cccc(F)c2)N(CC[NH+]2CCN(C(=O)c3ccco3)CC2)C1=O ZINC000096279367 569389311 /nfs/dbraw/zinc/38/93/11/569389311.db2.gz OXPLTMXUVVKMIJ-UGKGYDQZSA-N 1 2 431.533 3.229 10 0 IGAELO CC(=O)N1CC[NH+](Cc2ccc3c(c2)CN(C(=O)c2cc4cc(C)ccc4[nH]2)CCO3)CC1 ZINC000020917569 519587695 /nfs/dbraw/zinc/58/76/95/519587695.db2.gz ARXDUPNFQWZDDH-UHFFFAOYSA-N 1 2 446.551 3.175 10 0 IGAELO CCc1[nH+]c([C@H](C)CC)nc(N2CCN(S(C)(=O)=O)CC2)c1Cc1ccc(F)cc1 ZINC000096316949 557198826 /nfs/dbraw/zinc/19/88/26/557198826.db2.gz NYRPXZMVSRVCRH-MRXNPFEDSA-N 1 2 434.581 3.364 10 0 IGAELO O=C(Nc1ccc(C(=O)NCC[NH+]2CCOCC2)cc1)Nc1ccc(C(F)(F)F)cc1 ZINC000043193894 563119285 /nfs/dbraw/zinc/11/92/85/563119285.db2.gz MSZHKIPFHPJFGM-UHFFFAOYSA-N 1 2 436.434 3.411 10 0 IGAELO Cc1[nH+]c(SCc2ccc(C(=O)NC[C@@H]3CCCO3)cc2)nc(N2CCOCC2)c1C ZINC000036064076 568944902 /nfs/dbraw/zinc/94/49/02/568944902.db2.gz ALQHPCNBVBSVPL-FQEVSTJZSA-N 1 2 442.585 3.131 10 0 IGAELO CCC[C@H](O)C[N@@H+](Cc1ccccc1)Cc1nc(=O)c2c(C)c(C(=O)OC)sc2[nH]1 ZINC000036206932 568972787 /nfs/dbraw/zinc/97/27/87/568972787.db2.gz NFLXGNOVJKQLKB-INIZCTEOSA-N 1 2 429.542 3.243 10 0 IGAELO CCC[C@H](O)C[N@H+](Cc1ccccc1)Cc1nc(=O)c2c(C)c(C(=O)OC)sc2[nH]1 ZINC000036206932 568972790 /nfs/dbraw/zinc/97/27/90/568972790.db2.gz NFLXGNOVJKQLKB-INIZCTEOSA-N 1 2 429.542 3.243 10 0 IGAELO Cc1ccc(-n2cc(C(=O)O)c(=O)c3cc(F)c(N4C[C@@H](C)[NH2+][C@H](C)C4)cc32)c(F)c1 ZINC000026753259 132225740 /nfs/dbraw/zinc/22/57/40/132225740.db2.gz CXSFFUFHKWSZFZ-ZIAGYGMSSA-N 1 2 427.451 3.462 10 0 IGAELO CC(C)c1cc(C(=O)N2CCC[C@H](CCC(=O)N3CCN(c4cccc[nH+]4)CC3)C2)no1 ZINC000012439957 519831526 /nfs/dbraw/zinc/83/15/26/519831526.db2.gz QBCBRBWLHLFTMK-LJQANCHMSA-N 1 2 439.560 3.174 10 0 IGAELO O=C(C[C@H]1C(=O)NCC[N@H+]1Cc1ccc(-c2ccccc2)cc1)NCCc1ccccc1 ZINC000012702062 527151028 /nfs/dbraw/zinc/15/10/28/527151028.db2.gz FQTXBIUJJIZMFU-VWLOTQADSA-N 1 2 427.548 3.403 10 0 IGAELO O=C(C[C@H]1C(=O)NCC[N@@H+]1Cc1ccc(-c2ccccc2)cc1)NCCc1ccccc1 ZINC000012702062 527151034 /nfs/dbraw/zinc/15/10/34/527151034.db2.gz FQTXBIUJJIZMFU-VWLOTQADSA-N 1 2 427.548 3.403 10 0 IGAELO CCCc1nn(C)c2c1nc(-c1cc(C(=O)C[NH+]3CCCCC3)ccc1OCC)[nH]c2=O ZINC000044136607 556666168 /nfs/dbraw/zinc/66/61/68/556666168.db2.gz SOYQUYOYQKGWNR-UHFFFAOYSA-N 1 2 437.544 3.343 10 0 in-vitro IGAELO CC[C@@H]1S[C@H](c2cccc(F)c2)N(CC[NH+]2CCN(C(=O)c3ccco3)CC2)C1=O ZINC000096279369 569389365 /nfs/dbraw/zinc/38/93/65/569389365.db2.gz OXPLTMXUVVKMIJ-SIKLNZKXSA-N 1 2 431.533 3.229 10 0 IGAELO COc1cccc(-n2cc(C(=O)N3CCN(c4cccc[nH+]4)CC3)c3ccccc3c2=O)c1 ZINC000009438723 132317705 /nfs/dbraw/zinc/31/77/05/132317705.db2.gz TZWSAZFYEBFZGB-UHFFFAOYSA-N 1 2 440.503 3.357 10 0 IGAELO O=C(c1nnc(N2CCCCC2)c2ccccc21)N1CC[NH+](CCOc2ccccc2)CC1 ZINC000034837273 555914572 /nfs/dbraw/zinc/91/45/72/555914572.db2.gz CNUHLFUOPBLAKM-UHFFFAOYSA-N 1 2 445.567 3.457 10 0 IGAELO O=C(c1cnn2c1nccc2-c1cccs1)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1 ZINC000032656499 556413887 /nfs/dbraw/zinc/41/38/87/556413887.db2.gz IIQOEIKAYYBKOB-UHFFFAOYSA-N 1 2 447.520 3.145 10 0 IGAELO COc1ccccc1[C@H](C)NC(=O)C[NH+]1CCC(C(=O)c2ccc3c(c2)OCCO3)CC1 ZINC000032888424 556511129 /nfs/dbraw/zinc/51/11/29/556511129.db2.gz MEJKNEBDROHAEW-KRWDZBQOSA-N 1 2 438.524 3.239 10 0 IGAELO C[C@@H](CNC(=O)c1ccco1)Oc1ccc(CN2CC[NH+](Cc3cccnc3)CC2)cc1 ZINC000299763180 568755941 /nfs/dbraw/zinc/75/59/41/568755941.db2.gz PJBZUHSYLMKCJS-FQEVSTJZSA-N 1 2 434.540 3.190 10 0 IGAELO COc1ccccc1[C@@H]1c2c(oc3ccc(C)cc3c2=O)C(=O)N1CCC[NH+]1CCOCC1 ZINC000095115631 569358315 /nfs/dbraw/zinc/35/83/15/569358315.db2.gz ZEMPURDSDWUWAE-HSZRJFAPSA-N 1 2 448.519 3.378 10 0 IGAELO Cc1nc(N2CCN(C(=O)[C@H]3CCOC3)CC2)c(Cc2ccc(F)cc2)c(C(C)C)[nH+]1 ZINC000096317707 569393656 /nfs/dbraw/zinc/39/36/56/569393656.db2.gz VBDZEAUZRZTSTN-IBGZPJMESA-N 1 2 426.536 3.323 10 0 IGAELO COc1cccc(C(=O)Nc2ccc(OCC[NH+]3CCOCC3)c(-c3ccnn3C)c2)c1 ZINC000035920376 525833477 /nfs/dbraw/zinc/83/34/77/525833477.db2.gz ZEOQUKRCASTCFR-UHFFFAOYSA-N 1 2 436.512 3.059 10 0 in-man IGAELO COc1ccccc1CNC1(Cc2cc(C[NH+]3CCN(c4ccccc4)CC3)on2)COC1 ZINC000072321966 291359483 /nfs/dbraw/zinc/35/94/83/291359483.db2.gz APSDKHQCDIZBDV-UHFFFAOYSA-N 1 2 448.567 3.107 10 0 IGAELO O=C1[C@@H]2C[C@@H](C[N@@H+]2C2COC2)Oc2ccccc2N1Cc1ccc(OC(F)(F)F)cc1 ZINC000096111955 291363503 /nfs/dbraw/zinc/36/35/03/291363503.db2.gz ZFJPGGSBUWJXAU-HKUYNNGSSA-N 1 2 434.414 3.353 10 0 IGAELO O=C1[C@@H]2C[C@@H](C[N@H+]2C2COC2)Oc2ccccc2N1Cc1ccc(OC(F)(F)F)cc1 ZINC000096111955 291363505 /nfs/dbraw/zinc/36/35/05/291363505.db2.gz ZFJPGGSBUWJXAU-HKUYNNGSSA-N 1 2 434.414 3.353 10 0 IGAELO CC[C@H]1S[C@@H](c2cccc(F)c2)N(CC[NH+]2CCN(C(=O)c3ccco3)CC2)C1=O ZINC000096279366 569389353 /nfs/dbraw/zinc/38/93/53/569389353.db2.gz OXPLTMXUVVKMIJ-KNQAVFIVSA-N 1 2 431.533 3.229 10 0 IGAELO CC[C@@H](C)[N@H+](Cc1nc(C(=O)NCCN2CCOCC2)co1)Cc1cccc(Cl)c1 ZINC000036063790 569587838 /nfs/dbraw/zinc/58/78/38/569587838.db2.gz CHXDSCCUNQESIF-QGZVFWFLSA-N 1 2 434.968 3.191 10 0 IGAELO CC[C@@H](C)[N@@H+](Cc1nc(C(=O)NCCN2CCOCC2)co1)Cc1cccc(Cl)c1 ZINC000036063790 569587839 /nfs/dbraw/zinc/58/78/39/569587839.db2.gz CHXDSCCUNQESIF-QGZVFWFLSA-N 1 2 434.968 3.191 10 0 IGAELO CCNC(=O)c1coc(CN(CC[NH+]2CCOCC2)Cc2ccc(Cl)c(Cl)c2)n1 ZINC000036053759 519901842 /nfs/dbraw/zinc/90/18/42/519901842.db2.gz ZQUYYKWHDYICNU-UHFFFAOYSA-N 1 2 441.359 3.066 10 0 IGAELO COc1ccc(C[N@@H+]2CCNC(=O)[C@@H]2CC(=O)N2CC=C(c3ccccc3)CC2)c(C)c1C ZINC000012457992 524033781 /nfs/dbraw/zinc/03/37/81/524033781.db2.gz MJKSMNFWOXZTCX-DEOSSOPVSA-N 1 2 447.579 3.318 10 0 IGAELO COc1ccc(C[N@H+]2CCNC(=O)[C@@H]2CC(=O)N2CC=C(c3ccccc3)CC2)c(C)c1C ZINC000012457992 524033784 /nfs/dbraw/zinc/03/37/84/524033784.db2.gz MJKSMNFWOXZTCX-DEOSSOPVSA-N 1 2 447.579 3.318 10 0 IGAELO CC(=O)c1[nH]c(C)c(C(=O)N2CCC[C@@H]([NH+]3CCN(c4ccc(F)cc4)CC3)C2)c1C ZINC000055167890 569294299 /nfs/dbraw/zinc/29/42/99/569294299.db2.gz FVKVHHDJDYNXEO-OAQYLSRUSA-N 1 2 426.536 3.400 10 0 IGAELO Cc1ccc(C[N@@H+]2CCNC(=O)[C@@H]2CC(=O)NCc2cc(C(F)(F)F)ccc2F)cc1 ZINC000020905969 524460555 /nfs/dbraw/zinc/46/05/55/524460555.db2.gz PMRGSMXOHLJZQO-IBGZPJMESA-N 1 2 437.437 3.160 10 0 IGAELO Cc1ccc(C[N@H+]2CCNC(=O)[C@@H]2CC(=O)NCc2cc(C(F)(F)F)ccc2F)cc1 ZINC000020905969 524460572 /nfs/dbraw/zinc/46/05/72/524460572.db2.gz PMRGSMXOHLJZQO-IBGZPJMESA-N 1 2 437.437 3.160 10 0 IGAELO COc1ccc2[nH]c(CCN(C)C(=O)[C@@H]3CCC(=O)N(CC4CCCCC4)C3)[nH+]c2c1 ZINC000012434371 525480947 /nfs/dbraw/zinc/48/09/47/525480947.db2.gz CAHLNYFWJFDIPU-GOSISDBHSA-N 1 2 426.561 3.391 10 0 IGAELO O=C(C[C@@H]1C(=O)NCC[N@H+]1Cc1ccc(-c2ccccc2)cc1)NCCc1ccccc1 ZINC000012702068 527100598 /nfs/dbraw/zinc/10/05/98/527100598.db2.gz FQTXBIUJJIZMFU-RUZDIDTESA-N 1 2 427.548 3.403 10 0 IGAELO O=C(C[C@@H]1C(=O)NCC[N@@H+]1Cc1ccc(-c2ccccc2)cc1)NCCc1ccccc1 ZINC000012702068 527100604 /nfs/dbraw/zinc/10/06/04/527100604.db2.gz FQTXBIUJJIZMFU-RUZDIDTESA-N 1 2 427.548 3.403 10 0 IGAELO COCCN=C1Nc2ccccc2C[NH2+][C@@]12CCN(C(=O)c1cc(Cl)ccc1OC)C2 ZINC000065265779 569127222 /nfs/dbraw/zinc/12/72/22/569127222.db2.gz KOCXHYTYALGWPP-HSZRJFAPSA-N 1 2 442.947 3.003 10 0 IGAELO O=C(c1cccc(Cl)c1)N1CCC2(C[C@@H]2C(=O)N2CCN(c3cccc[nH+]3)CC2)CC1 ZINC000012098499 526758292 /nfs/dbraw/zinc/75/82/92/526758292.db2.gz OGWGOKRLZIALKV-HXUWFJFHSA-N 1 2 438.959 3.326 10 0 IGAELO Cc1c(Cl)cccc1S(=O)(=O)N1CC[NH+](CCc2cn(C)c3ncccc23)CC1 ZINC000065164757 556412939 /nfs/dbraw/zinc/41/29/39/556412939.db2.gz GGLXRTYAMGQHAW-UHFFFAOYSA-N 1 2 432.977 3.084 10 0 IGAELO Cc1ccc(-n2cc(C(=O)O)c(=O)c3cc(F)c(N4C[C@@H](C)[NH2+][C@@H](C)C4)cc32)c(F)c1 ZINC000026753263 132225989 /nfs/dbraw/zinc/22/59/89/132225989.db2.gz CXSFFUFHKWSZFZ-OKILXGFUSA-N 1 2 427.451 3.462 10 0 IGAELO Cc1ccc(-n2cc(C(=O)O)c(=O)c3cc(F)c(N4C[C@H](C)[NH2+][C@@H](C)C4)cc32)c(F)c1 ZINC000026753268 132226055 /nfs/dbraw/zinc/22/60/55/132226055.db2.gz CXSFFUFHKWSZFZ-KBPBESRZSA-N 1 2 427.451 3.462 10 0 IGAELO COc1ccc(C[N@@H+]2CCNC(=O)[C@H]2CC(=O)N2CC=C(c3ccccc3)CC2)c(C)c1C ZINC000012457993 524034780 /nfs/dbraw/zinc/03/47/80/524034780.db2.gz MJKSMNFWOXZTCX-XMMPIXPASA-N 1 2 447.579 3.318 10 0 IGAELO COc1ccc(C[N@H+]2CCNC(=O)[C@H]2CC(=O)N2CC=C(c3ccccc3)CC2)c(C)c1C ZINC000012457993 524034782 /nfs/dbraw/zinc/03/47/82/524034782.db2.gz MJKSMNFWOXZTCX-XMMPIXPASA-N 1 2 447.579 3.318 10 0 IGAELO Cc1cccc(CN2CC[N@H+](Cc3cnn(-c4ccccc4Cl)c3)C[C@@H]2CCO)n1 ZINC000020599635 524400545 /nfs/dbraw/zinc/40/05/45/524400545.db2.gz BWTGZXVNIOXODW-NRFANRHFSA-N 1 2 425.964 3.298 10 0 IGAELO Cc1cccc(CN2CC[N@@H+](Cc3cnn(-c4ccccc4Cl)c3)C[C@@H]2CCO)n1 ZINC000020599635 524400550 /nfs/dbraw/zinc/40/05/50/524400550.db2.gz BWTGZXVNIOXODW-NRFANRHFSA-N 1 2 425.964 3.298 10 0 IGAELO Cc1[nH+]c(SCc2ccc(C(=O)NC[C@H]3CCCO3)cc2)nc(N2CCOCC2)c1C ZINC000036064077 568944852 /nfs/dbraw/zinc/94/48/52/568944852.db2.gz ALQHPCNBVBSVPL-HXUWFJFHSA-N 1 2 442.585 3.131 10 0 IGAELO Cc1nc(N2CCN(S(C)(=O)=O)CC2)c(Cc2c(F)cccc2Cl)c(C(C)C)[nH+]1 ZINC000096317873 569393671 /nfs/dbraw/zinc/39/36/71/569393671.db2.gz PDZGLSAQZZAPPV-UHFFFAOYSA-N 1 2 440.972 3.373 10 0 IGAELO Cc1cc(F)ccc1-n1cc(C(=O)O)c(=O)c2cc(F)c(N3C[C@@H](C)[NH2+][C@@H](C)C3)cc21 ZINC000026746956 132225751 /nfs/dbraw/zinc/22/57/51/132225751.db2.gz YXOXXCCLXWLWBV-OKILXGFUSA-N 1 2 427.451 3.462 10 0 IGAELO O=C(c1ccc(F)cc1)N(CCN1CCOCC1)Cc1[nH+]ccn1Cc1ccc(F)cc1 ZINC000035979541 526688804 /nfs/dbraw/zinc/68/88/04/526688804.db2.gz LEDSPGRMEJEUHP-UHFFFAOYSA-N 1 2 440.494 3.184 10 0 IGAELO COCCNc1c(-c2cccc(C)c2)nc2sc(C(=O)N3CC[NH+](C)CC3)c(C)n21 ZINC000064761217 568952297 /nfs/dbraw/zinc/95/22/97/568952297.db2.gz RCHDWUHOENFGLU-UHFFFAOYSA-N 1 2 427.574 3.126 10 0 IGAELO CC(C)c1cc(C(=O)N2CCC[C@@H](CCC(=O)N3CCN(c4cccc[nH+]4)CC3)C2)no1 ZINC000012439956 519831438 /nfs/dbraw/zinc/83/14/38/519831438.db2.gz QBCBRBWLHLFTMK-IBGZPJMESA-N 1 2 439.560 3.174 10 0 IGAELO COc1ccc(S(=O)(=O)N2CCN(c3cc(C)[nH+]c(-c4cccc(F)c4)n3)CC2)cc1 ZINC000035891300 525039901 /nfs/dbraw/zinc/03/99/01/525039901.db2.gz LRONSYZKZXOWAF-UHFFFAOYSA-N 1 2 442.516 3.111 10 0 IGAELO CCC[C@@H](O)C[N@@H+](Cc1ccccc1)Cc1nc(=O)c2c(C)c(C(=O)OC)sc2[nH]1 ZINC000036206933 568972646 /nfs/dbraw/zinc/97/26/46/568972646.db2.gz NFLXGNOVJKQLKB-MRXNPFEDSA-N 1 2 429.542 3.243 10 0 IGAELO CCC[C@@H](O)C[N@H+](Cc1ccccc1)Cc1nc(=O)c2c(C)c(C(=O)OC)sc2[nH]1 ZINC000036206933 568972647 /nfs/dbraw/zinc/97/26/47/568972647.db2.gz NFLXGNOVJKQLKB-MRXNPFEDSA-N 1 2 429.542 3.243 10 0 IGAELO COCCN=C1Nc2ccccc2C[NH2+][C@]12CCN(C(=O)c1cc(Cl)ccc1OC)C2 ZINC000065265780 569127330 /nfs/dbraw/zinc/12/73/30/569127330.db2.gz KOCXHYTYALGWPP-QHCPKHFHSA-N 1 2 442.947 3.003 10 0 IGAELO COc1cc(Cn2c(C(=O)NCC[NH+]3CCOCC3)cc3sc(C)cc32)cc(OC)c1 ZINC000037541480 569199314 /nfs/dbraw/zinc/19/93/14/569199314.db2.gz TYCAFZSBQHRAGO-UHFFFAOYSA-N 1 2 443.569 3.139 10 0 IGAELO CC(C)Cn1cc(C(=O)NCc2cn3ccccc3[nH+]2)c(=O)c(C(=O)N2CCCCCC2)c1 ZINC000012151180 519498969 /nfs/dbraw/zinc/49/89/69/519498969.db2.gz LPGVBNSEDIGLNI-UHFFFAOYSA-N 1 2 449.555 3.098 10 0 IGAELO CC(C)N(C)c1nc(N2CCOCC2)[nH+]c2c1CN(C(=O)Nc1cccc(Cl)c1)CC2 ZINC000034676845 555794938 /nfs/dbraw/zinc/79/49/38/555794938.db2.gz ODHGZBWDANRRHW-UHFFFAOYSA-N 1 2 444.967 3.401 10 0 IGAELO CC[C@H]1S[C@H](c2cccc(F)c2)N(CC[NH+]2CCN(C(=O)c3ccco3)CC2)C1=O ZINC000096279368 569389334 /nfs/dbraw/zinc/38/93/34/569389334.db2.gz OXPLTMXUVVKMIJ-DENIHFKCSA-N 1 2 431.533 3.229 10 0 IGAELO CCc1[nH+]c([C@@H](C)CC)nc(N2CCN(S(C)(=O)=O)CC2)c1Cc1ccc(F)cc1 ZINC000096316948 557198874 /nfs/dbraw/zinc/19/88/74/557198874.db2.gz NYRPXZMVSRVCRH-INIZCTEOSA-N 1 2 434.581 3.364 10 0 IGAELO NC1=C(c2nc(-c3ccc(-c4ccccc4)cc3)cs2)C(=O)CN1CC[NH+]1CCOCC1 ZINC000034769686 569587613 /nfs/dbraw/zinc/58/76/13/569587613.db2.gz GCKHZDKOQMCBRO-UHFFFAOYSA-N 1 2 446.576 3.321 10 0 IGAELO O=C(c1cccc2c1C(=O)N(Cc1cccnc1)C2)N1CC[NH+](Cc2ccccc2)CC1 ZINC000020216243 526780554 /nfs/dbraw/zinc/78/05/54/526780554.db2.gz WRNSZQCFYWQBGL-UHFFFAOYSA-N 1 2 426.520 3.196 10 0 IGAELO CCOC(=O)C1CC[NH+](Cc2nnn(-c3cc(F)cc(F)c3)c2-c2ccncc2)CC1 ZINC000057345251 520576215 /nfs/dbraw/zinc/57/62/15/520576215.db2.gz GDODDYQWUSSSDM-UHFFFAOYSA-N 1 2 427.455 3.383 10 0 IGAELO C1CN1P1(N2CC2)=NP(N2CCCC2)(N2CCCC2)=[NH+]P(N2CC2)(N2CC2)=N1 ZINC000043598111 563120907 /nfs/dbraw/zinc/12/09/07/563120907.db2.gz FGVWRPNKIOPBLU-UHFFFAOYSA-N 1 2 443.417 3.293 10 0 IGAELO CC(=O)N1CCC(N(CC[NH+]2CCOCC2)C(=O)Nc2ccc(Cl)c(Cl)c2)CC1 ZINC000020730908 519512134 /nfs/dbraw/zinc/51/21/34/519512134.db2.gz UFZNYQZFAOHUIU-UHFFFAOYSA-N 1 2 443.375 3.170 10 0 IGAELO 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