smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1cc(-c2n[nH]cc2C[NH+]2CCC([C@H](C)N3CCOCC3)CC2)cc(OC)c1OC ZINC000012447453 521900465 /nfs/dbraw/zinc/90/04/65/521900465.db2.gz GACIKYIPLDDIFT-KRWDZBQOSA-N 1 3 444.576 3.035 50 0 IGAAHO COc1cc(CN2CCN(CC3CC3)CC2)ccc1OC[C@H](O)C[NH+]1CCCCCCC1 ZINC000020999753 522382170 /nfs/dbraw/zinc/38/21/70/522382170.db2.gz PNVPCTQCYRYXNO-XMMPIXPASA-N 1 3 445.648 3.229 50 0 IGAAHO C[C@H](CCn1cccn1)[NH+]1CCC(Oc2ccc(C(=O)NCCN(C)C)cc2Cl)CC1 ZINC000012202143 524265362 /nfs/dbraw/zinc/26/53/62/524265362.db2.gz NPANEJSZEWJDFZ-GOSISDBHSA-N 1 3 448.011 3.150 50 0 IGAAHO CCC[NH+]1CCC(N2CCC[C@H](C(=O)N(C)CCc3ccc(OC)c(OC)c3)C2)CC1 ZINC000004177215 555973827 /nfs/dbraw/zinc/97/38/27/555973827.db2.gz MLILDHGKOQQMFA-NRFANRHFSA-N 1 3 431.621 3.291 50 0 IGAAHO COc1ccc(C(=O)N(CC[NH+](C)C)C[C@H]2CCCN(Cc3ccccc3OC)C2)o1 ZINC000014957728 556462793 /nfs/dbraw/zinc/46/27/93/556462793.db2.gz QZNDLOALTZPYNT-IBGZPJMESA-N 1 3 429.561 3.213 50 0 IGAAHO Cc1cc(C)c(CN2CCN(C3CC[NH+](C(C)C)CC3)[C@H](CCO)C2)c(-n2cccn2)c1 ZINC000039438332 556628730 /nfs/dbraw/zinc/62/87/30/556628730.db2.gz JSLUZIRDBYYKIH-XMMPIXPASA-N 1 3 439.648 3.231 50 0 IGAAHO COc1ccc(CN(C)CCn2ccnc2C)cc1OC[C@@H](O)C[NH+]1CCCCCCC1 ZINC000011936340 556675824 /nfs/dbraw/zinc/67/58/24/556675824.db2.gz GCQFQRDQDSXDCB-QHCPKHFHSA-N 1 3 444.620 3.338 50 0 IGAAHO COc1ccc2c(c1)c(CN1CCC(C(=O)NCC[C@H](C)[NH+]3CCCC3)CC1)cn2C ZINC000064669694 568943534 /nfs/dbraw/zinc/94/35/34/568943534.db2.gz GENIKUQFSORADQ-IBGZPJMESA-N 1 3 426.605 3.390 50 0 IGAAHO COc1cc(CNCc2n[nH]c3c2CCC3)ccc1OC[C@H](O)C[NH+]1CCCCCCC1 ZINC000011661266 556343094 /nfs/dbraw/zinc/34/30/94/556343094.db2.gz QVJMEMMABQSTQX-HXUWFJFHSA-N 1 3 442.604 3.203 50 0 IGAAHO O=S(=O)(NCCN1CCC[C@H]1C1CC[NH+](Cc2ccccc2)CC1)c1ccccc1 ZINC000062581825 556685150 /nfs/dbraw/zinc/68/51/50/556685150.db2.gz RWLOYTFXSWNKGM-DEOSSOPVSA-N 1 3 427.614 3.342 50 0 IGAAHO CCN1CCC[C@@H]1CNC(=O)C1CC[NH+](C2CCN(Cc3ccccc3C)CC2)CC1 ZINC000014975715 557294395 /nfs/dbraw/zinc/29/43/95/557294395.db2.gz BGLNCHCOIDMHPL-RUZDIDTESA-N 1 3 426.649 3.272 50 0 IGAAHO COc1cc(CNCc2n[nH]c3c2CCC3)ccc1OC[C@@H](O)C[NH+]1CCCCCCC1 ZINC000011661267 556343125 /nfs/dbraw/zinc/34/31/25/556343125.db2.gz QVJMEMMABQSTQX-FQEVSTJZSA-N 1 3 442.604 3.203 50 0 IGAAHO CCN1CCN(C[C@@H](O)COc2cccc(C[NH2+]Cc3cccc(SC)c3)c2)CC1 ZINC000019222184 556716150 /nfs/dbraw/zinc/71/61/50/556716150.db2.gz XGFYAHZWPSXZLV-JOCHJYFZSA-N 1 3 429.630 3.076 50 0 IGAAHO COc1cc(CN(C)CCc2cnn(C)c2)ccc1OC[C@H](O)C[N@H+](C)C1CCCCC1 ZINC000012593810 522352732 /nfs/dbraw/zinc/35/27/32/522352732.db2.gz NLYNMMNNXNJCBE-HSZRJFAPSA-N 1 3 444.620 3.107 50 0 IGAAHO COc1cc(CN(C)CCc2cnn(C)c2)ccc1OC[C@H](O)C[N@@H+](C)C1CCCCC1 ZINC000012593810 522352740 /nfs/dbraw/zinc/35/27/40/522352740.db2.gz NLYNMMNNXNJCBE-HSZRJFAPSA-N 1 3 444.620 3.107 50 0 IGAAHO COc1ccc(CN2CCN(C(C)C)CC2)cc1OC[C@@H](O)C[NH+]1CCCCCCC1 ZINC000020454734 524032348 /nfs/dbraw/zinc/03/23/48/524032348.db2.gz FXBWUZKBAWCAAQ-QHCPKHFHSA-N 1 3 433.637 3.227 50 0 IGAAHO COc1ccc(C[NH2+]CCCc2scnc2C)cc1OC[C@H](O)CN1CCCCC1 ZINC000012385854 524070197 /nfs/dbraw/zinc/07/01/97/524070197.db2.gz YPSRHHUIWPSSOB-HXUWFJFHSA-N 1 3 433.618 3.408 50 0 IGAAHO COc1ccc(CNCCC[NH+]2CCCC2)cc1OC[C@@H](O)CN(C)Cc1ccccc1 ZINC000012708777 524070331 /nfs/dbraw/zinc/07/03/31/524070331.db2.gz NSBBUMHSJFXOQA-DEOSSOPVSA-N 1 3 441.616 3.142 50 0 IGAAHO OCCOc1cccc(CN2CCC[C@H](c3ccnc(SCC[NH+]4CCCC4)n3)C2)c1 ZINC000012281033 527557881 /nfs/dbraw/zinc/55/78/81/527557881.db2.gz NXNMOUBPTJCYBR-NRFANRHFSA-N 1 3 442.629 3.415 50 0 IGAAHO O=C(NC[C@H]1CCC2(CCN(Cc3cccnc3)CC2)O1)C1([NH+]2CCCC2)CCCC1 ZINC000299786437 568757547 /nfs/dbraw/zinc/75/75/47/568757547.db2.gz UFFPJXRCRBXLRX-JOCHJYFZSA-N 1 3 426.605 3.120 50 0 IGAAHO COc1ccc(CNCCC[NH+]2CCCC2)cc1OC[C@H](O)CN(C)Cc1ccccc1 ZINC000012708788 524070303 /nfs/dbraw/zinc/07/03/03/524070303.db2.gz NSBBUMHSJFXOQA-XMMPIXPASA-N 1 3 441.616 3.142 50 0 IGAAHO COc1cc(CN2CCN(C(C)C)CC2)ccc1OC[C@H](O)C[N@H+](C)C1CCCCC1 ZINC000023359732 557087359 /nfs/dbraw/zinc/08/73/59/557087359.db2.gz DAWBVHNUWNOIIQ-HSZRJFAPSA-N 1 3 433.637 3.225 50 0 IGAAHO COc1cc(CN2CCN(C(C)C)CC2)ccc1OC[C@H](O)C[N@@H+](C)C1CCCCC1 ZINC000023359732 557087362 /nfs/dbraw/zinc/08/73/62/557087362.db2.gz DAWBVHNUWNOIIQ-HSZRJFAPSA-N 1 3 433.637 3.225 50 0 IGAAHO COc1cc(CN2CCN(C(C)C)CC2)ccc1OC[C@@H](O)C[N@H+](C)C1CCCCC1 ZINC000023359728 557087446 /nfs/dbraw/zinc/08/74/46/557087446.db2.gz DAWBVHNUWNOIIQ-QHCPKHFHSA-N 1 3 433.637 3.225 50 0 IGAAHO COc1cc(CN2CCN(C(C)C)CC2)ccc1OC[C@@H](O)C[N@@H+](C)C1CCCCC1 ZINC000023359728 557087452 /nfs/dbraw/zinc/08/74/52/557087452.db2.gz DAWBVHNUWNOIIQ-QHCPKHFHSA-N 1 3 433.637 3.225 50 0 IGAAHO CN1CCCN(C(=O)[C@H]2CC23CC[NH+](Cc2cccn2-c2ccc(Cl)cn2)CC3)CC1 ZINC000299787856 568757533 /nfs/dbraw/zinc/75/75/33/568757533.db2.gz YFJVTHOUHCCGPT-OAQYLSRUSA-N 1 3 442.007 3.292 50 0 IGAAHO O=C(NC[C@@H]1CCC2(CCN(Cc3cccnc3)CC2)O1)C1([NH+]2CCCC2)CCCC1 ZINC000299786441 568757549 /nfs/dbraw/zinc/75/75/49/568757549.db2.gz UFFPJXRCRBXLRX-QFIPXVFZSA-N 1 3 426.605 3.120 50 0 IGAAHO CCCc1cc(C(=O)N(CC[NH+](C)C)C[C@H]2CCCN(Cc3ccccc3F)C2)n(C)n1 ZINC000012713085 521351138 /nfs/dbraw/zinc/35/11/38/521351138.db2.gz NBEVOWPYFDXGSA-FQEVSTJZSA-N 1 3 443.611 3.428 50 0 IGAAHO COc1ccc(C[NH2+]CCc2nc3ccccc3[nH]2)cc1OC[C@H](O)CN1CCCCC1 ZINC000012305376 524070995 /nfs/dbraw/zinc/07/09/95/524070995.db2.gz WYHGOGDBRQMSSY-HXUWFJFHSA-N 1 3 438.572 3.129 50 0 IGAAHO COc1cc(CN(C)CCc2cn[nH]c2)ccc1OC[C@@H](O)C[N@H+](C)C1CCCCC1 ZINC000012075364 556397597 /nfs/dbraw/zinc/39/75/97/556397597.db2.gz BUCIZGPABLBYMQ-QFIPXVFZSA-N 1 3 430.593 3.097 50 0 IGAAHO COc1cc(CN(C)CCc2cn[nH]c2)ccc1OC[C@@H](O)C[N@@H+](C)C1CCCCC1 ZINC000012075364 556397599 /nfs/dbraw/zinc/39/75/99/556397599.db2.gz BUCIZGPABLBYMQ-QFIPXVFZSA-N 1 3 430.593 3.097 50 0 IGAAHO COc1cc(CNCCc2cscn2)ccc1OC[C@@H](O)C[N@H+](C)C1CCCCC1 ZINC000014958317 556462983 /nfs/dbraw/zinc/46/29/83/556462983.db2.gz CRPWSSWAVMRXGO-NRFANRHFSA-N 1 3 433.618 3.488 50 0 IGAAHO COc1cc(CNCCc2cscn2)ccc1OC[C@@H](O)C[N@@H+](C)C1CCCCC1 ZINC000014958317 556462986 /nfs/dbraw/zinc/46/29/86/556462986.db2.gz CRPWSSWAVMRXGO-NRFANRHFSA-N 1 3 433.618 3.488 50 0 IGAAHO COc1cc(CNCCOc2cccnc2)ccc1OC[C@H](O)C[NH+]1CCCCCCC1 ZINC000011821107 556658499 /nfs/dbraw/zinc/65/84/99/556658499.db2.gz XGFCAHWMMHINAT-JOCHJYFZSA-N 1 3 443.588 3.265 50 0 IGAAHO CCN(CCn1cccn1)Cc1ccc(OC[C@@H](O)C[NH+]2CCCCCCC2)c(OC)c1 ZINC000015076547 568636086 /nfs/dbraw/zinc/63/60/86/568636086.db2.gz MMQQIUGHALMLKQ-QHCPKHFHSA-N 1 3 444.620 3.420 50 0 IGAAHO O=S1(=O)CC[C@H](NCCc2ccc(OCC[NH+]3CCCC3)cc2)c2cc(F)ccc21 ZINC000095462868 569370106 /nfs/dbraw/zinc/37/01/06/569370106.db2.gz DNRIPTFNYDJTGE-QFIPXVFZSA-N 1 3 432.561 3.351 50 0 IGAAHO Cc1cc(C)n(CCC(=O)N(CC[NH+](C)C)C[C@@H]2CCCN(Cc3ccccc3F)C2)n1 ZINC000012477721 524515713 /nfs/dbraw/zinc/51/57/13/524515713.db2.gz CYHFQIBFNIRGFI-JOCHJYFZSA-N 1 3 443.611 3.332 50 0 IGAAHO COc1ccc(C[NH2+]CC2CCOCC2)cc1OC[C@H](O)CN(C)Cc1ccccc1 ZINC000012050652 557525438 /nfs/dbraw/zinc/52/54/38/557525438.db2.gz YSHOBFJJOJRYNS-HSZRJFAPSA-N 1 3 428.573 3.083 50 0 IGAAHO CC[N@@H+]1CCC[C@@H]1CNC(=O)CCC1CCN(Cc2cc3c(c(OC)c2)OCO3)CC1 ZINC000012711354 521634584 /nfs/dbraw/zinc/63/45/84/521634584.db2.gz KPLXEHJPIYKXCK-HXUWFJFHSA-N 1 3 431.577 3.017 50 0 IGAAHO CC[N@H+]1CCC[C@@H]1CNC(=O)CCC1CCN(Cc2cc3c(c(OC)c2)OCO3)CC1 ZINC000012711354 521634586 /nfs/dbraw/zinc/63/45/86/521634586.db2.gz KPLXEHJPIYKXCK-HXUWFJFHSA-N 1 3 431.577 3.017 50 0 IGAAHO COc1cc(CN2CCN(CC3CC3)CC2)ccc1OC[C@@H](O)C[NH+]1CCCCCCC1 ZINC000020999752 522383561 /nfs/dbraw/zinc/38/35/61/522383561.db2.gz PNVPCTQCYRYXNO-DEOSSOPVSA-N 1 3 445.648 3.229 50 0 IGAAHO COc1ccc(CNCCn2nc(C)cc2C)cc1OC[C@@H](O)C[NH+]1CCCCCCC1 ZINC000012453589 524071460 /nfs/dbraw/zinc/07/14/60/524071460.db2.gz WRDNFIDZLHJRPK-QHCPKHFHSA-N 1 3 444.620 3.304 50 0 IGAAHO CCN1CCN(C[C@H](O)COc2cccc(C[NH2+]Cc3cccc(SC)c3)c2)CC1 ZINC000019222188 556716200 /nfs/dbraw/zinc/71/62/00/556716200.db2.gz XGFYAHZWPSXZLV-QFIPXVFZSA-N 1 3 429.630 3.076 50 0 IGAAHO CC[NH+](CC)CCN(C)Cc1ccc(OC)c(OC[C@H](O)CN(C)Cc2ccccc2)c1 ZINC000023359101 557087386 /nfs/dbraw/zinc/08/73/86/557087386.db2.gz OGEIYOQQBBHYAS-XMMPIXPASA-N 1 3 443.632 3.341 50 0 IGAAHO COc1cc(CN2CCC[C@H](CCC(=O)N(C)C3CC[NH+](C)CC3)C2)cc(OC)c1OC ZINC000012112308 522378976 /nfs/dbraw/zinc/37/89/76/522378976.db2.gz VYNORNWFEXOOBM-LJQANCHMSA-N 1 3 447.620 3.257 50 0 IGAAHO COc1ccc(CNCCc2cccnc2)c(OC[C@H](O)C[NH+]2CCCCCCC2)c1 ZINC000012318479 524070797 /nfs/dbraw/zinc/07/07/97/524070797.db2.gz PPYWJZMNFRTPPM-HSZRJFAPSA-N 1 3 427.589 3.428 50 0 IGAAHO COc1ccc2c(c1)c(CN1CCC(C(=O)NCCC[NH+]3CCCCC3)CC1)cn2C ZINC000035457822 525602303 /nfs/dbraw/zinc/60/23/03/525602303.db2.gz YFTSNEOZHOEPBJ-UHFFFAOYSA-N 1 3 426.605 3.391 50 0 IGAAHO O=C1CC[C@H](CC[NH2+]CCOc2ccc(F)cc2)N1[C@@H]1CCN(Cc2ccccc2)C1 ZINC000012279396 526994135 /nfs/dbraw/zinc/99/41/35/526994135.db2.gz SRRODPDCOZNMTK-DHIUTWEWSA-N 1 3 425.548 3.450 50 0 IGAAHO COc1ccc(C[NH2+]CC2(O)CCCCC2)cc1OC[C@@H](O)CN(C)Cc1ccccc1 ZINC000012467233 524069771 /nfs/dbraw/zinc/06/97/71/524069771.db2.gz ADTSETPBKLTFOU-QHCPKHFHSA-N 1 3 442.600 3.352 50 0 IGAAHO COc1ccccc1CN1CCC[C@H](CN(CC[NH+](C)C)C(=O)c2cc(C3CC3)on2)C1 ZINC000012582017 524448497 /nfs/dbraw/zinc/44/84/97/524448497.db2.gz UDFIPXDFFNITTP-IBGZPJMESA-N 1 3 440.588 3.477 50 0 IGAAHO COc1ccc(CN2CCC(Oc3cccc(C(=O)N(C)CC[NH+](C)C)c3)CC2)cc1 ZINC000015068702 556494200 /nfs/dbraw/zinc/49/42/00/556494200.db2.gz XFPLIQWWSSNNMG-UHFFFAOYSA-N 1 3 425.573 3.372 50 0 IGAAHO CN(C)CCOC(=O)Nc1ccc(Cc2ccc(NC(=O)OCC[NH+](C)C)cc2)cc1 ZINC000004794748 568940181 /nfs/dbraw/zinc/94/01/81/568940181.db2.gz VVCGWJVXIUOLJG-UHFFFAOYSA-N 1 3 428.533 3.498 50 0 IGAAHO COCCOC1CCN(Cc2cccc(OC[C@@H](O)C[N@H+](C)C3CCCCC3)c2)CC1 ZINC000012438759 523975712 /nfs/dbraw/zinc/97/57/12/523975712.db2.gz MFRIZSKELAVEGP-QHCPKHFHSA-N 1 3 434.621 3.318 50 0 IGAAHO COCCOC1CCN(Cc2cccc(OC[C@@H](O)C[N@@H+](C)C3CCCCC3)c2)CC1 ZINC000012438759 523975715 /nfs/dbraw/zinc/97/57/15/523975715.db2.gz MFRIZSKELAVEGP-QHCPKHFHSA-N 1 3 434.621 3.318 50 0 IGAAHO COc1cc(CNCCOc2cccnc2)ccc1OC[C@@H](O)C[NH+]1CCCCCCC1 ZINC000011821106 556658385 /nfs/dbraw/zinc/65/83/85/556658385.db2.gz XGFCAHWMMHINAT-QFIPXVFZSA-N 1 3 443.588 3.265 50 0 IGAAHO CCN1CCC[C@H]1CNC(=O)Nc1cc(NC(=O)NC[C@@H]2CCC[N@@H+]2CC)ccc1C ZINC000011004715 557239289 /nfs/dbraw/zinc/23/92/89/557239289.db2.gz GUAXYQVCTDOJIN-PMACEKPBSA-N 1 3 430.597 3.207 50 0 IGAAHO CCN1CCC[C@H]1CNC(=O)Nc1cc(NC(=O)NC[C@@H]2CCC[N@H+]2CC)ccc1C ZINC000011004715 557239294 /nfs/dbraw/zinc/23/92/94/557239294.db2.gz GUAXYQVCTDOJIN-PMACEKPBSA-N 1 3 430.597 3.207 50 0 IGAAHO CCN1CCC[C@H]1CNC(=O)Nc1ccc(C)c(NC(=O)NC[C@@H]2CCC[N@@H+]2CC)c1 ZINC000011004715 557239299 /nfs/dbraw/zinc/23/92/99/557239299.db2.gz GUAXYQVCTDOJIN-PMACEKPBSA-N 1 3 430.597 3.207 50 0 IGAAHO CCN1CCC[C@H]1CNC(=O)Nc1ccc(C)c(NC(=O)NC[C@@H]2CCC[N@H+]2CC)c1 ZINC000011004715 557239301 /nfs/dbraw/zinc/23/93/01/557239301.db2.gz GUAXYQVCTDOJIN-PMACEKPBSA-N 1 3 430.597 3.207 50 0 IGAAHO CN1CCCN(C(=O)[C@@H]2CC23CC[NH+](Cc2cccn2-c2ccc(Cl)cn2)CC3)CC1 ZINC000299787853 568757419 /nfs/dbraw/zinc/75/74/19/568757419.db2.gz YFJVTHOUHCCGPT-NRFANRHFSA-N 1 3 442.007 3.292 50 0 IGAAHO CCN1CCC[C@@H]1CNC(=O)Nc1cc(NC(=O)NC[C@H]2CCC[N@@H+]2CC)ccc1C ZINC000240551462 568911882 /nfs/dbraw/zinc/91/18/82/568911882.db2.gz GUAXYQVCTDOJIN-WOJBJXKFSA-N 1 3 430.597 3.207 50 0 IGAAHO CCN1CCC[C@@H]1CNC(=O)Nc1cc(NC(=O)NC[C@H]2CCC[N@H+]2CC)ccc1C ZINC000240551462 568911883 /nfs/dbraw/zinc/91/18/83/568911883.db2.gz GUAXYQVCTDOJIN-WOJBJXKFSA-N 1 3 430.597 3.207 50 0 IGAAHO CCN1CCC[C@@H]1CNC(=O)Nc1ccc(C)c(NC(=O)NC[C@H]2CCC[N@@H+]2CC)c1 ZINC000240551462 568911885 /nfs/dbraw/zinc/91/18/85/568911885.db2.gz GUAXYQVCTDOJIN-WOJBJXKFSA-N 1 3 430.597 3.207 50 0 IGAAHO CCN1CCC[C@@H]1CNC(=O)Nc1ccc(C)c(NC(=O)NC[C@H]2CCC[N@H+]2CC)c1 ZINC000240551462 568911886 /nfs/dbraw/zinc/91/18/86/568911886.db2.gz GUAXYQVCTDOJIN-WOJBJXKFSA-N 1 3 430.597 3.207 50 0 IGAAHO CCN1CCC[C@@H]1CNC(=O)Nc1cc(NC(=O)NC[C@@H]2CCC[N@@H+]2CC)ccc1C ZINC000240551461 568911962 /nfs/dbraw/zinc/91/19/62/568911962.db2.gz GUAXYQVCTDOJIN-VQTJNVASSA-N 1 3 430.597 3.207 50 0 IGAAHO CCN1CCC[C@@H]1CNC(=O)Nc1cc(NC(=O)NC[C@@H]2CCC[N@H+]2CC)ccc1C ZINC000240551461 568911963 /nfs/dbraw/zinc/91/19/63/568911963.db2.gz GUAXYQVCTDOJIN-VQTJNVASSA-N 1 3 430.597 3.207 50 0 IGAAHO CCN1CCC[C@H]1CNC(=O)Nc1ccc(C)c(NC(=O)NC[C@H]2CCC[N@@H+]2CC)c1 ZINC000240551461 568911964 /nfs/dbraw/zinc/91/19/64/568911964.db2.gz GUAXYQVCTDOJIN-VQTJNVASSA-N 1 3 430.597 3.207 50 0 IGAAHO CCN1CCC[C@H]1CNC(=O)Nc1ccc(C)c(NC(=O)NC[C@H]2CCC[N@H+]2CC)c1 ZINC000240551461 568911965 /nfs/dbraw/zinc/91/19/65/568911965.db2.gz GUAXYQVCTDOJIN-VQTJNVASSA-N 1 3 430.597 3.207 50 0 IGAAHO CN(C)CCn1cnc2sc3c(c2c1=O)CC[C@@H]([NH2+]Cc1cc(F)c(F)c(F)c1)C3 ZINC000011788126 556354414 /nfs/dbraw/zinc/35/44/14/556354414.db2.gz LYNLJFZBKFMTTI-CYBMUJFWSA-N 1 3 436.503 3.084 50 0 IGAAHO COc1ccc(CC[NH+]2CCC(CN(C)Cc3cnc(N4CCOCC4)s3)CC2)cc1 ZINC000015064125 556491648 /nfs/dbraw/zinc/49/16/48/556491648.db2.gz KQCFKXYJJOSSAM-UHFFFAOYSA-N 1 3 444.645 3.375 50 0 IGAAHO Cn1nc(C(=O)N2CCCC2)c2c1CC[C@@H](NCC1([NH+]3CCCCC3)CCCCC1)C2 ZINC000032533090 556540597 /nfs/dbraw/zinc/54/05/97/556540597.db2.gz RMVZVLARATYAQT-HXUWFJFHSA-N 1 3 427.637 3.292 50 0 IGAAHO COc1ccc(OC)c(-c2csc(-c3c(N)n(CC[C@@H]4CCC[N@@H+]4C)c(C)c3O)n2)c1 ZINC000034769674 569587616 /nfs/dbraw/zinc/58/76/16/569587616.db2.gz AHTWJWHMEYZGSU-CABCVRRESA-N 1 3 442.585 3.212 50 0 IGAAHO COc1ccc(OC)c(-c2csc(-c3c(N)n(CC[C@@H]4CCC[N@H+]4C)c(C)c3O)n2)c1 ZINC000034769674 569587617 /nfs/dbraw/zinc/58/76/17/569587617.db2.gz AHTWJWHMEYZGSU-CABCVRRESA-N 1 3 442.585 3.212 50 0 IGAAHO CN1CCC([NH+]2CCC(CN(Cc3ccncc3)Cc3cccc4nonc43)CC2)CC1 ZINC000011821240 556362796 /nfs/dbraw/zinc/36/27/96/556362796.db2.gz YZIYEDDIVNSTBM-UHFFFAOYSA-N 1 3 434.588 3.426 50 0 IGAAHO O=S(=O)(NCCN1CCC[C@@H]1C1CC[NH+](Cc2ccccc2)CC1)c1ccccc1 ZINC000062581830 556685180 /nfs/dbraw/zinc/68/51/80/556685180.db2.gz RWLOYTFXSWNKGM-XMMPIXPASA-N 1 3 427.614 3.342 50 0 IGAAHO CC(C)N1C[C@H](Sc2ccc(F)cc2)C[C@H]1C(=O)N1CCN(C2CC[NH+](C)CC2)CC1 ZINC000012278918 519697562 /nfs/dbraw/zinc/69/75/62/519697562.db2.gz ONBIFDVKCIKEMF-PKTZIBPZSA-N 1 3 448.652 3.008 50 0 IGAAHO COc1ccc(CN2CCN(C(C)C)CC2)cc1OC[C@H](O)C[NH+]1CCCCCCC1 ZINC000020454736 524032216 /nfs/dbraw/zinc/03/22/16/524032216.db2.gz FXBWUZKBAWCAAQ-HSZRJFAPSA-N 1 3 433.637 3.227 50 0 IGAAHO COc1ccc(C[NH2+]CCc2ccccn2)cc1OC[C@@H](O)CN(C)Cc1ccccc1 ZINC000012192835 524071245 /nfs/dbraw/zinc/07/12/45/524071245.db2.gz FMOOTGIWEJFWIR-DEOSSOPVSA-N 1 3 435.568 3.294 50 0 IGAAHO OCCOc1ccc(CN2CCC[C@@H](c3ccnc(SCC[NH+]4CCCC4)n3)C2)cc1 ZINC000012197460 527558640 /nfs/dbraw/zinc/55/86/40/527558640.db2.gz BGYXIDSLXSUJKM-OAQYLSRUSA-N 1 3 442.629 3.415 50 0 IGAAHO CCC[NH+]1CCC(N2CCC[C@@H](C(=O)N(C)CCc3ccc(OC)c(OC)c3)C2)CC1 ZINC000004177219 555973734 /nfs/dbraw/zinc/97/37/34/555973734.db2.gz MLILDHGKOQQMFA-OAQYLSRUSA-N 1 3 431.621 3.291 50 0 IGAAHO C[C@H](Cc1ccc(O)cc1)[NH+]1CCC(N2CCC(C(=O)NCc3cccnc3)CC2)CC1 ZINC000011817668 556360012 /nfs/dbraw/zinc/36/00/12/556360012.db2.gz HCEQSUJHFUAORF-HXUWFJFHSA-N 1 3 436.600 3.211 50 0 IGAAHO C[C@@H](Cc1ccc(O)cc1)[NH+]1CCC(N2CCC(C(=O)NCc3cccnc3)CC2)CC1 ZINC000011817667 556360040 /nfs/dbraw/zinc/36/00/40/556360040.db2.gz HCEQSUJHFUAORF-FQEVSTJZSA-N 1 3 436.600 3.211 50 0 IGAAHO CN(CCCCN1CCOCC1)Cc1ccccc1OC[C@H](O)C[N@H+](C)C1CCCCC1 ZINC000011874229 556370231 /nfs/dbraw/zinc/37/02/31/556370231.db2.gz ZCWDNQDGPNBYIZ-RUZDIDTESA-N 1 3 447.664 3.235 50 0 IGAAHO CN(CCCCN1CCOCC1)Cc1ccccc1OC[C@H](O)C[N@@H+](C)C1CCCCC1 ZINC000011874229 556370239 /nfs/dbraw/zinc/37/02/39/556370239.db2.gz ZCWDNQDGPNBYIZ-RUZDIDTESA-N 1 3 447.664 3.235 50 0 IGAAHO Cc1cc(C)n(CCC(=O)N(CC[NH+](C)C)C[C@H]2CCCN(Cc3ccccc3F)C2)n1 ZINC000012477731 524515399 /nfs/dbraw/zinc/51/53/99/524515399.db2.gz CYHFQIBFNIRGFI-QFIPXVFZSA-N 1 3 443.611 3.332 50 0 IGAAHO COc1ccc(C[NH2+]CCc2cccnc2)cc1OC[C@@H](O)CN(C)Cc1ccccc1 ZINC000011937656 556379569 /nfs/dbraw/zinc/37/95/69/556379569.db2.gz JDEZKHVRPFEFJQ-DEOSSOPVSA-N 1 3 435.568 3.294 50 0 IGAAHO COc1cc(CN(C)CCc2cn[nH]c2)ccc1OC[C@H](O)C[N@H+](C)C1CCCCC1 ZINC000012075366 556397410 /nfs/dbraw/zinc/39/74/10/556397410.db2.gz BUCIZGPABLBYMQ-JOCHJYFZSA-N 1 3 430.593 3.097 50 0 IGAAHO COc1cc(CN(C)CCc2cn[nH]c2)ccc1OC[C@H](O)C[N@@H+](C)C1CCCCC1 ZINC000012075366 556397412 /nfs/dbraw/zinc/39/74/12/556397412.db2.gz BUCIZGPABLBYMQ-JOCHJYFZSA-N 1 3 430.593 3.097 50 0 IGAAHO CC[NH+](CC)CCN(C)Cc1ccc(OC)c(OC[C@@H](O)CN(C)Cc2ccccc2)c1 ZINC000023359098 557087533 /nfs/dbraw/zinc/08/75/33/557087533.db2.gz OGEIYOQQBBHYAS-DEOSSOPVSA-N 1 3 443.632 3.341 50 0 IGAAHO COc1ccc2c(c1)c(CN1CCC(C(=O)NCC[C@@H](C)[NH+]3CCCC3)CC1)cn2C ZINC000064669698 568943356 /nfs/dbraw/zinc/94/33/56/568943356.db2.gz GENIKUQFSORADQ-LJQANCHMSA-N 1 3 426.605 3.390 50 0 IGAAHO CC1=C(C(=O)NCC[N@@H+](C)C2CCCCC2)C2(CCN(Cc3ccccc3)CC2)OC1=O ZINC000021868430 520796386 /nfs/dbraw/zinc/79/63/86/520796386.db2.gz LFNASJBFCZGGSQ-UHFFFAOYSA-N 1 3 439.600 3.275 50 0 IGAAHO CC1=C(C(=O)NCC[N@H+](C)C2CCCCC2)C2(CCN(Cc3ccccc3)CC2)OC1=O ZINC000021868430 520796396 /nfs/dbraw/zinc/79/63/96/520796396.db2.gz LFNASJBFCZGGSQ-UHFFFAOYSA-N 1 3 439.600 3.275 50 0 IGAAHO CN(C)CCN(C)C(=O)c1cccc(OC2CC[NH+](C3CSCCSC3)CC2)c1 ZINC000012314177 524061162 /nfs/dbraw/zinc/06/11/62/524061162.db2.gz JMUKSQDSUJFISL-UHFFFAOYSA-N 1 3 437.675 3.012 50 0 IGAAHO CCN1CCC[C@H]1CN(CC1CC[NH+](CCOC)CC1)C(=O)CCc1ccc(F)cc1 ZINC000012091793 521653415 /nfs/dbraw/zinc/65/34/15/521653415.db2.gz BDVXDWMFNZZISC-DEOSSOPVSA-N 1 3 433.612 3.430 50 0 IGAAHO COc1cc(CN(C)CCc2cnn(C)c2)ccc1OC[C@@H](O)C[N@H+](C)C1CCCCC1 ZINC000012593805 522350057 /nfs/dbraw/zinc/35/00/57/522350057.db2.gz NLYNMMNNXNJCBE-QHCPKHFHSA-N 1 3 444.620 3.107 50 0 IGAAHO COc1cc(CN(C)CCc2cnn(C)c2)ccc1OC[C@@H](O)C[N@@H+](C)C1CCCCC1 ZINC000012593805 522350072 /nfs/dbraw/zinc/35/00/72/522350072.db2.gz NLYNMMNNXNJCBE-QHCPKHFHSA-N 1 3 444.620 3.107 50 0 IGAAHO COc1cc(CNCc2n[nH]c3c2CCC3)ccc1OC[C@@H](O)C[N@H+](C)C1CCCCC1 ZINC000012433364 522471499 /nfs/dbraw/zinc/47/14/99/522471499.db2.gz WNQCOJSKRFXUSX-FQEVSTJZSA-N 1 3 442.604 3.201 50 0 IGAAHO COc1cc(CNCc2n[nH]c3c2CCC3)ccc1OC[C@@H](O)C[N@@H+](C)C1CCCCC1 ZINC000012433364 522471504 /nfs/dbraw/zinc/47/15/04/522471504.db2.gz WNQCOJSKRFXUSX-FQEVSTJZSA-N 1 3 442.604 3.201 50 0 IGAAHO COc1cc(CNCc2n[nH]c3c2CCC3)ccc1OC[C@H](O)C[N@H+](C)C1CCCCC1 ZINC000012433365 522472317 /nfs/dbraw/zinc/47/23/17/522472317.db2.gz WNQCOJSKRFXUSX-HXUWFJFHSA-N 1 3 442.604 3.201 50 0 IGAAHO COc1cc(CNCc2n[nH]c3c2CCC3)ccc1OC[C@H](O)C[N@@H+](C)C1CCCCC1 ZINC000012433365 522472330 /nfs/dbraw/zinc/47/23/30/522472330.db2.gz WNQCOJSKRFXUSX-HXUWFJFHSA-N 1 3 442.604 3.201 50 0 IGAAHO COc1ccc(CNCCn2nc(C)cc2C)cc1OC[C@H](O)C[NH+]1CCCCCCC1 ZINC000012453591 524071563 /nfs/dbraw/zinc/07/15/63/524071563.db2.gz WRDNFIDZLHJRPK-HSZRJFAPSA-N 1 3 444.620 3.304 50 0 IGAAHO O=C1CC[C@@H](CC[NH2+]CCOc2ccc(F)cc2)N1[C@@H]1CCN(Cc2ccccc2)C1 ZINC000012279395 526990305 /nfs/dbraw/zinc/99/03/05/526990305.db2.gz SRRODPDCOZNMTK-XZOQPEGZSA-N 1 3 425.548 3.450 50 0 IGAAHO COc1ccc(C[NH2+]CCCOC(C)C)cc1OC[C@@H](O)CN(C)Cc1ccccc1 ZINC000014970166 556466859 /nfs/dbraw/zinc/46/68/59/556466859.db2.gz NOGZQWDPNOBRQK-QHCPKHFHSA-N 1 3 430.589 3.472 50 0 IGAAHO CCN(CCn1cccn1)Cc1ccc(OC[C@H](O)C[NH+]2CCCCCCC2)c(OC)c1 ZINC000015076550 568636081 /nfs/dbraw/zinc/63/60/81/568636081.db2.gz MMQQIUGHALMLKQ-HSZRJFAPSA-N 1 3 444.620 3.420 50 0 IGAAHO CCN1CCC[C@@H]1CN(CC1CC[NH+](CCOC)CC1)C(=O)C1(c2ccccc2)CC1 ZINC000012457636 521632895 /nfs/dbraw/zinc/63/28/95/521632895.db2.gz CRLZOSNQHIPWHP-XMMPIXPASA-N 1 3 427.633 3.390 50 0 IGAAHO COc1cc(CN(C)CCn2ccnc2C)ccc1OC[C@@H](O)C[N@H+](C)C1CCCCC1 ZINC000012316700 522351169 /nfs/dbraw/zinc/35/11/69/522351169.db2.gz JMOXQVBYBXXLFG-QHCPKHFHSA-N 1 3 444.620 3.336 50 0 IGAAHO COc1cc(CN(C)CCn2ccnc2C)ccc1OC[C@@H](O)C[N@@H+](C)C1CCCCC1 ZINC000012316700 522351172 /nfs/dbraw/zinc/35/11/72/522351172.db2.gz JMOXQVBYBXXLFG-QHCPKHFHSA-N 1 3 444.620 3.336 50 0 IGAAHO COc1ccc(CN2CC[NH+](C3CCCCC3)CC2)cc1OC[C@H](O)CN1CCCCC1 ZINC000020455125 524031681 /nfs/dbraw/zinc/03/16/81/524031681.db2.gz YXIBZJVLDVYQAS-XMMPIXPASA-N 1 3 445.648 3.371 50 0 IGAAHO COc1ccc(C[NH2+]CCc2cccnc2)cc1OC[C@H](O)CN(C)Cc1ccccc1 ZINC000011937657 556379609 /nfs/dbraw/zinc/37/96/09/556379609.db2.gz JDEZKHVRPFEFJQ-XMMPIXPASA-N 1 3 435.568 3.294 50 0 IGAAHO COc1ccc(CN(C)CCn2ccnc2C)cc1OC[C@H](O)C[NH+]1CCCCCCC1 ZINC000011936341 556675904 /nfs/dbraw/zinc/67/59/04/556675904.db2.gz GCQFQRDQDSXDCB-HSZRJFAPSA-N 1 3 444.620 3.338 50 0 IGAAHO COc1ccc(C[NH2+]CC2(O)CCCCC2)cc1OC[C@H](O)CN(C)Cc1ccccc1 ZINC000012467239 524069861 /nfs/dbraw/zinc/06/98/61/524069861.db2.gz ADTSETPBKLTFOU-HSZRJFAPSA-N 1 3 442.600 3.352 50 0 IGAAHO COc1ccc(C[NH2+]CCc2nc3ccccc3[nH]2)cc1OC[C@@H](O)CN1CCCCC1 ZINC000012305375 524071225 /nfs/dbraw/zinc/07/12/25/524071225.db2.gz WYHGOGDBRQMSSY-FQEVSTJZSA-N 1 3 438.572 3.129 50 0 IGAAHO Cn1cc(CC[NH+]2CCC(C(=O)N3CCN(C4CCCCC4)CC3)CC2)c2cccnc21 ZINC000065164954 569112935 /nfs/dbraw/zinc/11/29/35/569112935.db2.gz ZZARWCHTGHDNRI-UHFFFAOYSA-N 1 3 437.632 3.305 50 0 IGAAHO CCN1CCC[C@@H]1CN(CC1CC[NH+](CCOC)CC1)C(=O)CCc1ccc(F)cc1 ZINC000012091788 521633061 /nfs/dbraw/zinc/63/30/61/521633061.db2.gz BDVXDWMFNZZISC-XMMPIXPASA-N 1 3 433.612 3.430 50 0 IGAAHO CCN1CCC[C@H]1CN(CC1CC[NH+](CCOC)CC1)C(=O)C1(c2ccccc2)CC1 ZINC000012457638 521653403 /nfs/dbraw/zinc/65/34/03/521653403.db2.gz CRLZOSNQHIPWHP-DEOSSOPVSA-N 1 3 427.633 3.390 50 0 IGAAHO COc1cc(-c2n[nH]cc2C[NH+]2CCC([C@@H](C)N3CCOCC3)CC2)cc(OC)c1OC ZINC000012447451 521901912 /nfs/dbraw/zinc/90/19/12/521901912.db2.gz GACIKYIPLDDIFT-QGZVFWFLSA-N 1 3 444.576 3.035 50 0 IGAAHO CN(CCCCN1CCOCC1)Cc1ccccc1OC[C@@H](O)C[N@H+](C)C1CCCCC1 ZINC000011874230 556370294 /nfs/dbraw/zinc/37/02/94/556370294.db2.gz ZCWDNQDGPNBYIZ-VWLOTQADSA-N 1 3 447.664 3.235 50 0 IGAAHO CN(CCCCN1CCOCC1)Cc1ccccc1OC[C@@H](O)C[N@@H+](C)C1CCCCC1 ZINC000011874230 556370296 /nfs/dbraw/zinc/37/02/96/556370296.db2.gz ZCWDNQDGPNBYIZ-VWLOTQADSA-N 1 3 447.664 3.235 50 0 IGAAHO COc1ccc(C[NH2+]CCCOC(C)C)cc1OC[C@H](O)CN(C)Cc1ccccc1 ZINC000014970170 556466832 /nfs/dbraw/zinc/46/68/32/556466832.db2.gz NOGZQWDPNOBRQK-HSZRJFAPSA-N 1 3 430.589 3.472 50 0 IGAAHO Cn1nc(C(=O)N2CCCC2)c2c1CC[C@H](NCC1([NH+]3CCCCC3)CCCCC1)C2 ZINC000032533089 556540490 /nfs/dbraw/zinc/54/04/90/556540490.db2.gz RMVZVLARATYAQT-FQEVSTJZSA-N 1 3 427.637 3.292 50 0 IGAAHO CCCN1CCN(c2nnc(-n3cccc3CNCCC[NH+]3CCCCCC3)s2)CC1 ZINC000009265786 569517334 /nfs/dbraw/zinc/51/73/34/569517334.db2.gz KTHMTMNGUZKXLO-UHFFFAOYSA-N 1 3 445.681 3.217 50 0 IGAAHO COc1ccc(C[NH2+]CCCc2scnc2C)cc1OC[C@@H](O)CN1CCCCC1 ZINC000012385853 524070427 /nfs/dbraw/zinc/07/04/27/524070427.db2.gz YPSRHHUIWPSSOB-FQEVSTJZSA-N 1 3 433.618 3.408 50 0 IGAAHO CCOC(=O)C1CC[NH+](Cc2cc3ccc(F)cc3n(CCN3CCCCC3)c2=O)CC1 ZINC000020271019 557004816 /nfs/dbraw/zinc/00/48/16/557004816.db2.gz VIWKMAMZGGWNRZ-UHFFFAOYSA-N 1 3 443.563 3.402 50 0 IGAAHO COc1ccc(CN2CC[NH+](C3CCCCC3)CC2)cc1OC[C@@H](O)CN1CCCCC1 ZINC000020455122 524032385 /nfs/dbraw/zinc/03/23/85/524032385.db2.gz YXIBZJVLDVYQAS-DEOSSOPVSA-N 1 3 445.648 3.371 50 0 IGAAHO O=C1CC[C@@H](CC[NH2+]CCOc2ccc(F)cc2)N1[C@H]1CCN(Cc2ccccc2)C1 ZINC000012279397 526989603 /nfs/dbraw/zinc/98/96/03/526989603.db2.gz SRRODPDCOZNMTK-GOTSBHOMSA-N 1 3 425.548 3.450 50 0 IGAAHO CN(C)CCn1cnc2sc3c(c2c1=O)CC[C@H]([NH2+]Cc1cc(F)c(F)c(F)c1)C3 ZINC000011788125 556354644 /nfs/dbraw/zinc/35/46/44/556354644.db2.gz LYNLJFZBKFMTTI-ZDUSSCGKSA-N 1 3 436.503 3.084 50 0 IGAAHO O=C(NCCc1c[nH]cn1)[C@@H]1C[C@H](C[NH+]2CCCC2)CN(Cc2ccc3ccccc3c2)C1 ZINC000014750976 556443410 /nfs/dbraw/zinc/44/34/10/556443410.db2.gz CKQREUMLNFLSIW-RCZVLFRGSA-N 1 3 445.611 3.456 50 0 IGAAHO O=C(NCCc1c[nH]cn1)[C@@H]1C[C@H](CN2CCCC2)C[N@H+](Cc2ccc3ccccc3c2)C1 ZINC000014750976 556443413 /nfs/dbraw/zinc/44/34/13/556443413.db2.gz CKQREUMLNFLSIW-RCZVLFRGSA-N 1 3 445.611 3.456 50 0 IGAAHO O=C(NCCc1c[nH]cn1)[C@@H]1C[C@H](CN2CCCC2)C[N@@H+](Cc2ccc3ccccc3c2)C1 ZINC000014750976 556443415 /nfs/dbraw/zinc/44/34/15/556443415.db2.gz CKQREUMLNFLSIW-RCZVLFRGSA-N 1 3 445.611 3.456 50 0 IGAAHO CN(C)CCNC(=O)c1ccc(OC2CC[NH+](C3CCSCC3)CC2)c(Cl)c1 ZINC000015066380 568635203 /nfs/dbraw/zinc/63/52/03/568635203.db2.gz ICPUMWMNHGBUKE-UHFFFAOYSA-N 1 3 426.026 3.370 50 0 IGAAHO CCCC[N@H+](C)CCCNC(=O)C1=C(C)C(=O)OC12CCN(Cc1ccccc1)CC2 ZINC000021868410 520401776 /nfs/dbraw/zinc/40/17/76/520401776.db2.gz KLKVHGBNXBZCTF-UHFFFAOYSA-N 1 3 427.589 3.133 50 0 IGAAHO CCCC[N@@H+](C)CCCNC(=O)C1=C(C)C(=O)OC12CCN(Cc1ccccc1)CC2 ZINC000021868410 520401780 /nfs/dbraw/zinc/40/17/80/520401780.db2.gz KLKVHGBNXBZCTF-UHFFFAOYSA-N 1 3 427.589 3.133 50 0 IGAAHO COC(=O)[C@@H](NC(=O)C1CCN(C2CC[NH+](CCCc3ccccc3)CC2)CC1)C(C)C ZINC000020542894 523603805 /nfs/dbraw/zinc/60/38/05/523603805.db2.gz TZOLKNVAQLUHKE-DEOSSOPVSA-N 1 3 443.632 3.109 50 0 IGAAHO COc1ccc(CNCc2ccccc2Cl)cc1OC[C@@H](O)CN1CCC[N@H+](C)CC1 ZINC000020782532 524073589 /nfs/dbraw/zinc/07/35/89/524073589.db2.gz HCWWFYHNUJPPNG-NRFANRHFSA-N 1 3 448.007 3.016 50 0 IGAAHO COc1ccc(CNCc2ccccc2Cl)cc1OC[C@@H](O)CN1CCC[N@@H+](C)CC1 ZINC000020782532 524073590 /nfs/dbraw/zinc/07/35/90/524073590.db2.gz HCWWFYHNUJPPNG-NRFANRHFSA-N 1 3 448.007 3.016 50 0 IGAAHO CCN1CCC[C@H]1CNC(=O)Nc1cc(NC(=O)NC[C@H]2CCC[N@@H+]2CC)ccc1C ZINC000011004701 557239432 /nfs/dbraw/zinc/23/94/32/557239432.db2.gz GUAXYQVCTDOJIN-UXHICEINSA-N 1 3 430.597 3.207 50 0 IGAAHO CCN1CCC[C@H]1CNC(=O)Nc1cc(NC(=O)NC[C@H]2CCC[N@H+]2CC)ccc1C ZINC000011004701 557239435 /nfs/dbraw/zinc/23/94/35/557239435.db2.gz GUAXYQVCTDOJIN-UXHICEINSA-N 1 3 430.597 3.207 50 0 IGAAHO CCN1CCC[C@@H]1CNC(=O)Nc1ccc(C)c(NC(=O)NC[C@@H]2CCC[N@@H+]2CC)c1 ZINC000011004701 557239439 /nfs/dbraw/zinc/23/94/39/557239439.db2.gz GUAXYQVCTDOJIN-UXHICEINSA-N 1 3 430.597 3.207 50 0 IGAAHO CCN1CCC[C@@H]1CNC(=O)Nc1ccc(C)c(NC(=O)NC[C@@H]2CCC[N@H+]2CC)c1 ZINC000011004701 557239440 /nfs/dbraw/zinc/23/94/40/557239440.db2.gz GUAXYQVCTDOJIN-UXHICEINSA-N 1 3 430.597 3.207 50 0 IGAAHO COc1cc(CN(C)CCn2ccnc2C)ccc1OC[C@H](O)C[N@H+](C)C1CCCCC1 ZINC000012316701 522353191 /nfs/dbraw/zinc/35/31/91/522353191.db2.gz JMOXQVBYBXXLFG-HSZRJFAPSA-N 1 3 444.620 3.336 50 0 IGAAHO COc1cc(CN(C)CCn2ccnc2C)ccc1OC[C@H](O)C[N@@H+](C)C1CCCCC1 ZINC000012316701 522353198 /nfs/dbraw/zinc/35/31/98/522353198.db2.gz JMOXQVBYBXXLFG-HSZRJFAPSA-N 1 3 444.620 3.336 50 0 IGAAHO COc1cc(CN2CCC(CCO)CC2)ccc1OC[C@H](O)C[N@H+](C)C1CCCCC1 ZINC000012749572 522369721 /nfs/dbraw/zinc/36/97/21/522369721.db2.gz OXQLBDTVNAGBKM-HSZRJFAPSA-N 1 3 434.621 3.294 50 0 IGAAHO COc1cc(CN2CCC(CCO)CC2)ccc1OC[C@H](O)C[N@@H+](C)C1CCCCC1 ZINC000012749572 522369729 /nfs/dbraw/zinc/36/97/29/522369729.db2.gz OXQLBDTVNAGBKM-HSZRJFAPSA-N 1 3 434.621 3.294 50 0 IGAAHO CCN(CCn1cccn1)Cc1ccc(OC)c(OC[C@@H](O)C[NH+]2CCCCCCC2)c1 ZINC000011843263 556366674 /nfs/dbraw/zinc/36/66/74/556366674.db2.gz FGTAXCFRJSZZHL-QHCPKHFHSA-N 1 3 444.620 3.420 50 0 IGAAHO COc1ccc(C[NH2+]CC2CCOCC2)cc1OC[C@@H](O)CN(C)Cc1ccccc1 ZINC000012050644 557525349 /nfs/dbraw/zinc/52/53/49/557525349.db2.gz YSHOBFJJOJRYNS-QHCPKHFHSA-N 1 3 428.573 3.083 50 0 IGAAHO CCCc1cc(C(=O)N(CC[NH+](C)C)C[C@@H]2CCCN(Cc3ccccc3F)C2)n(C)n1 ZINC000012713079 521349948 /nfs/dbraw/zinc/34/99/48/521349948.db2.gz NBEVOWPYFDXGSA-HXUWFJFHSA-N 1 3 443.611 3.428 50 0 IGAAHO COc1ccccc1CN1CCC[C@@H](CN(CC[NH+](C)C)C(=O)c2cc(C3CC3)on2)C1 ZINC000012582013 524448851 /nfs/dbraw/zinc/44/88/51/524448851.db2.gz UDFIPXDFFNITTP-LJQANCHMSA-N 1 3 440.588 3.477 50 0 IGAAHO C[NH+](C)CCCN1C(=O)N(CCc2ccccc2)C2(CCN(Cc3ccccc3)CC2)C1=O ZINC000014749984 556443279 /nfs/dbraw/zinc/44/32/79/556443279.db2.gz WOWRHHJYOIPCQT-UHFFFAOYSA-N 1 3 448.611 3.480 50 0 IGAAHO COc1ccc(C(=O)N(CC[NH+](C)C)C[C@@H]2CCCN(Cc3ccccc3OC)C2)o1 ZINC000014957724 556462789 /nfs/dbraw/zinc/46/27/89/556462789.db2.gz QZNDLOALTZPYNT-LJQANCHMSA-N 1 3 429.561 3.213 50 0 IGAAHO O=S1(=O)CC[C@@H](NCCc2ccc(OCC[NH+]3CCCC3)cc2)c2cc(F)ccc21 ZINC000095462867 569370213 /nfs/dbraw/zinc/37/02/13/569370213.db2.gz DNRIPTFNYDJTGE-JOCHJYFZSA-N 1 3 432.561 3.351 50 0 IGAAHO CC[N@@H+]1CCC[C@H]1CNC(=O)CCC1CCN(Cc2cc3c(c(OC)c2)OCO3)CC1 ZINC000012711358 521654859 /nfs/dbraw/zinc/65/48/59/521654859.db2.gz KPLXEHJPIYKXCK-FQEVSTJZSA-N 1 3 431.577 3.017 50 0 IGAAHO CC[N@H+]1CCC[C@H]1CNC(=O)CCC1CCN(Cc2cc3c(c(OC)c2)OCO3)CC1 ZINC000012711358 521654861 /nfs/dbraw/zinc/65/48/61/521654861.db2.gz KPLXEHJPIYKXCK-FQEVSTJZSA-N 1 3 431.577 3.017 50 0 IGAAHO COc1ccc(CNCCc2cccnc2)c(OC[C@@H](O)C[NH+]2CCCCCCC2)c1 ZINC000012318478 524070908 /nfs/dbraw/zinc/07/09/08/524070908.db2.gz PPYWJZMNFRTPPM-QHCPKHFHSA-N 1 3 427.589 3.428 50 0 IGAAHO COc1ccc(C[NH2+]CCc2ccccn2)cc1OC[C@H](O)CN(C)Cc1ccccc1 ZINC000012192845 524070966 /nfs/dbraw/zinc/07/09/66/524070966.db2.gz FMOOTGIWEJFWIR-XMMPIXPASA-N 1 3 435.568 3.294 50 0 IGAAHO C[C@@H](CCn1cccn1)[NH+]1CCC(Oc2ccc(C(=O)NCCN(C)C)cc2Cl)CC1 ZINC000012202135 524549493 /nfs/dbraw/zinc/54/94/93/524549493.db2.gz NPANEJSZEWJDFZ-SFHVURJKSA-N 1 3 448.011 3.150 50 0 IGAAHO CCN(CCn1cccn1)Cc1ccc(OC)c(OC[C@H](O)C[NH+]2CCCCCCC2)c1 ZINC000011843262 556366684 /nfs/dbraw/zinc/36/66/84/556366684.db2.gz FGTAXCFRJSZZHL-HSZRJFAPSA-N 1 3 444.620 3.420 50 0 IGAAHO C[NH+](C)CCCNC(=O)[C@@H]1C[C@H](COc2cccc(F)c2)CN(Cc2ccccc2)C1 ZINC000014539619 556424981 /nfs/dbraw/zinc/42/49/81/556424981.db2.gz PJXKPLAAEMJFNR-FCHUYYIVSA-N 1 3 427.564 3.411 50 0 IGAAHO CCC[NH+]1CCN(c2ncnc3sc(C(=O)NCCN4CCCCCC4)c(C)c32)CC1 ZINC000033048426 556745002 /nfs/dbraw/zinc/74/50/02/556745002.db2.gz LUXVCKGJJSKWOL-UHFFFAOYSA-N 1 3 444.649 3.138 50 0 IGAAHO CCCN1CCN(c2ncnc3sc(C(=O)NCC[NH+]4CCCCCC4)c(C)c32)CC1 ZINC000033048426 556745006 /nfs/dbraw/zinc/74/50/06/556745006.db2.gz LUXVCKGJJSKWOL-UHFFFAOYSA-N 1 3 444.649 3.138 50 0 IGAAHO COc1cc(CN2CCC[C@@H](CCC(=O)N(C)C3CC[NH+](C)CC3)C2)cc(OC)c1OC ZINC000012112307 522374962 /nfs/dbraw/zinc/37/49/62/522374962.db2.gz VYNORNWFEXOOBM-IBGZPJMESA-N 1 3 447.620 3.257 50 0 IGAAHO Cc1ccccc1-c1ccc(C[NH+]2CCC(n3cc(C(=O)NCCN(C)C)nn3)CC2)cc1 ZINC000012191702 525004496 /nfs/dbraw/zinc/00/44/96/525004496.db2.gz RGKGSYFXCLJUFH-UHFFFAOYSA-N 1 3 446.599 3.382 50 0 IGAAHO O=C1CC[C@H](CC[NH2+]CCOc2ccc(F)cc2)N1[C@H]1CCN(Cc2ccccc2)C1 ZINC000012279398 526993234 /nfs/dbraw/zinc/99/32/34/526993234.db2.gz SRRODPDCOZNMTK-PKTZIBPZSA-N 1 3 425.548 3.450 50 0 IGAAHO CCN1CCC[C@H]1CNC(=O)C1CC[NH+](C2CCN(Cc3ccccc3C)CC2)CC1 ZINC000014975718 557294414 /nfs/dbraw/zinc/29/44/14/557294414.db2.gz BGLNCHCOIDMHPL-VWLOTQADSA-N 1 3 426.649 3.272 50 0 IGAAHO CCN(CC)CC(=O)N(C[C@H]1CCCO1)CC1CC[NH+](C2Cc3ccccc3C2)CC1 ZINC000012437860 520572511 /nfs/dbraw/zinc/57/25/11/520572511.db2.gz JDDRHZMHGKMDCJ-RUZDIDTESA-N 1 3 427.633 3.215 50 0 IGAAHO COc1ccc(CNCc2ccccc2Cl)cc1OC[C@H](O)CN1CCC[N@H+](C)CC1 ZINC000020782536 524073256 /nfs/dbraw/zinc/07/32/56/524073256.db2.gz HCWWFYHNUJPPNG-OAQYLSRUSA-N 1 3 448.007 3.016 50 0 IGAAHO COc1ccc(CNCc2ccccc2Cl)cc1OC[C@H](O)CN1CCC[N@@H+](C)CC1 ZINC000020782536 524073257 /nfs/dbraw/zinc/07/32/57/524073257.db2.gz HCWWFYHNUJPPNG-OAQYLSRUSA-N 1 3 448.007 3.016 50 0 IGAAHO OCCOc1cccc(CN2CCC[C@@H](c3ccnc(SCC[NH+]4CCCC4)n3)C2)c1 ZINC000012281032 527558914 /nfs/dbraw/zinc/55/89/14/527558914.db2.gz NXNMOUBPTJCYBR-OAQYLSRUSA-N 1 3 442.629 3.415 50 0 IGAAHO COc1cc(CNCCc2cscn2)ccc1OC[C@H](O)C[N@H+](C)C1CCCCC1 ZINC000014958321 556463168 /nfs/dbraw/zinc/46/31/68/556463168.db2.gz CRPWSSWAVMRXGO-OAQYLSRUSA-N 1 3 433.618 3.488 50 0 IGAAHO COc1cc(CNCCc2cscn2)ccc1OC[C@H](O)C[N@@H+](C)C1CCCCC1 ZINC000014958321 556463170 /nfs/dbraw/zinc/46/31/70/556463170.db2.gz CRPWSSWAVMRXGO-OAQYLSRUSA-N 1 3 433.618 3.488 50 0 IGAAHO CCN(CC)CC(=O)N(C[C@@H]1CCCO1)CC1CC[NH+](C2Cc3ccccc3C2)CC1 ZINC000012437858 520570791 /nfs/dbraw/zinc/57/07/91/520570791.db2.gz JDDRHZMHGKMDCJ-VWLOTQADSA-N 1 3 427.633 3.215 50 0 IGAAHO COCCOC1CCN(Cc2cccc(OC[C@H](O)C[N@H+](C)C3CCCCC3)c2)CC1 ZINC000012438760 523975782 /nfs/dbraw/zinc/97/57/82/523975782.db2.gz MFRIZSKELAVEGP-HSZRJFAPSA-N 1 3 434.621 3.318 50 0 IGAAHO COCCOC1CCN(Cc2cccc(OC[C@H](O)C[N@@H+](C)C3CCCCC3)c2)CC1 ZINC000012438760 523975786 /nfs/dbraw/zinc/97/57/86/523975786.db2.gz MFRIZSKELAVEGP-HSZRJFAPSA-N 1 3 434.621 3.318 50 0 IGAAHO COc1cc(CN2CCC(CCO)CC2)ccc1OC[C@@H](O)C[N@H+](C)C1CCCCC1 ZINC000012749568 522370484 /nfs/dbraw/zinc/37/04/84/522370484.db2.gz OXQLBDTVNAGBKM-QHCPKHFHSA-N 1 3 434.621 3.294 50 0 IGAAHO COc1cc(CN2CCC(CCO)CC2)ccc1OC[C@@H](O)C[N@@H+](C)C1CCCCC1 ZINC000012749568 522370495 /nfs/dbraw/zinc/37/04/95/522370495.db2.gz OXQLBDTVNAGBKM-QHCPKHFHSA-N 1 3 434.621 3.294 50 0 IGAAHO OCCOc1ccc(CN2CCC[C@H](c3ccnc(SCC[NH+]4CCCC4)n3)C2)cc1 ZINC000012197471 527557861 /nfs/dbraw/zinc/55/78/61/527557861.db2.gz BGYXIDSLXSUJKM-NRFANRHFSA-N 1 3 442.629 3.415 50 0 IGAAHO Cc1cc(C)c(CN2CCN(C3CC[NH+](C(C)C)CC3)[C@@H](CCO)C2)c(-n2cccn2)c1 ZINC000022918877 557046203 /nfs/dbraw/zinc/04/62/03/557046203.db2.gz JSLUZIRDBYYKIH-DEOSSOPVSA-N 1 3 439.648 3.231 50 0 IGAAHO