smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1cccc(C)c1NC(=O)C(=O)NC[C@H](c1ccc2c(c1)CCCN2C)N(C)C ZINC000009135427 132228565 /nfs/dbraw/zinc/22/85/65/132228565.db2.gz VYTXTFIJEQFSQL-OAQYLSRUSA-N 0 3 408.546 3.043 50 10 HGCAHN CC(C)c1ccc(NC(=O)C(=O)NC[C@H](c2ccc3c(c2)CCN3C)N(C)C)cc1 ZINC000008964018 571190795 /nfs/dbraw/zinc/19/07/95/571190795.db2.gz UMKNNMXYTAKUQS-JOCHJYFZSA-N 0 3 408.546 3.160 50 10 HGCAHN COc1ccc(OCC(=O)NC[C@H](c2ccc3c(c2)CCN3C)N2CCCC2)cc1 ZINC000008963403 571190550 /nfs/dbraw/zinc/19/05/50/571190550.db2.gz QIPRWANMPMNXAY-HSZRJFAPSA-N 0 3 409.530 3.020 50 10 HGCAHN Cc1cc(C)c(NC(=O)C(=O)NC[C@@H](c2ccc3c(c2)CCCN3C)N(C)C)c(C)c1 ZINC000009135428 132228624 /nfs/dbraw/zinc/22/86/24/132228624.db2.gz DARRGTJWMBBTEL-QFIPXVFZSA-N 0 3 422.573 3.352 50 10 HGCAHN COc1cccc([O-])c1C[N@H+]1CCC[C@@H](N2CCc3cc(OC)c(OC)cc3C2)C1 ZINC000019228877 558853135 /nfs/dbraw/zinc/85/31/35/558853135.db2.gz TTXZETGYPVHLOM-LJQANCHMSA-N 0 3 412.530 3.441 50 10 HGCAHN COc1cccc([O-])c1C[N@@H+]1CCC[C@@H](N2CCc3cc(OC)c(OC)cc3C2)C1 ZINC000019228877 558853136 /nfs/dbraw/zinc/85/31/36/558853136.db2.gz TTXZETGYPVHLOM-LJQANCHMSA-N 0 3 412.530 3.441 50 10 HGCAHN O=C1C2ON(c3ccccc3)[C@H](c3ccc(O)c(O)c3)[C@@H]2C(=O)N1c1ccc(F)cc1 ZINC000137914314 569048551 /nfs/dbraw/zinc/04/85/51/569048551.db2.gz ZYLNGPQLLWQJDG-PWRODBHTSA-N 0 3 420.396 3.288 50 10 HGCAHN CN(C)c1ccc([C@H](CNC(=O)c2cc3ccccc3oc2=O)N2CCCC2)cc1 ZINC000005098007 559245229 /nfs/dbraw/zinc/24/52/29/559245229.db2.gz MCQTYQSKQKSXGG-NRFANRHFSA-N 0 3 405.498 3.426 50 10 HGCAHN CCN1CCN(CCCNC(=O)c2ccc(-n3c(C)cc4c3CCCC4)cc2)CC1 ZINC000020927718 568651524 /nfs/dbraw/zinc/65/15/24/568651524.db2.gz PJHODLXRMOEMHM-UHFFFAOYSA-N 0 3 408.590 3.422 50 10 HGCAHN COc1cc(OC)cc(C(=O)NC[C@@H](c2ccc3c(c2)CCN3C)N2CCCC2)c1 ZINC000008963208 571190197 /nfs/dbraw/zinc/19/01/97/571190197.db2.gz DMJCRIKXPQCNKY-QHCPKHFHSA-N 0 3 409.530 3.263 50 10 HGCAHN Cc1cccc(C)c1NC(=O)C(=O)NC[C@@H](c1ccc2c(c1)CCCN2C)N(C)C ZINC000009135426 132228612 /nfs/dbraw/zinc/22/86/12/132228612.db2.gz VYTXTFIJEQFSQL-NRFANRHFSA-N 0 3 408.546 3.043 50 10 HGCAHN COc1ccc(CN2CCN(Cc3cccc(OC)c3O)C[C@H]2CCO)c(C)c1C ZINC000104378724 569008435 /nfs/dbraw/zinc/00/84/35/569008435.db2.gz USOKSXGYKNYDKF-OAQYLSRUSA-N 0 3 414.546 3.095 50 10 HGCAHN COc1ccc(CCNC(=O)NC[C@@H](c2ccc3c(c2)CCN3C)N2CCCC2)cc1 ZINC000035597210 569045626 /nfs/dbraw/zinc/04/56/26/569045626.db2.gz VWJDETGVVSPVOK-DEOSSOPVSA-N 0 3 422.573 3.366 50 10 HGCAHN COc1ccc(OCC(=O)NC[C@@H](c2ccc3c(c2)CCN3C)N2CCCC2)cc1 ZINC000008963404 571190333 /nfs/dbraw/zinc/19/03/33/571190333.db2.gz QIPRWANMPMNXAY-QHCPKHFHSA-N 0 3 409.530 3.020 50 10 HGCAHN COc1cccc(OCC(=O)NC[C@@H](c2ccc3c(c2)CCCN3C)N2CCCC2)c1 ZINC000011613050 132348613 /nfs/dbraw/zinc/34/86/13/132348613.db2.gz VBCGVQCGRFSWQC-DEOSSOPVSA-N 0 3 423.557 3.410 50 10 HGCAHN COc1ccc(N2CCN([C@H]3CCCN(Cc4cccc5c4OCO5)C3)CC2)cc1 ZINC000022914513 558521082 /nfs/dbraw/zinc/52/10/82/558521082.db2.gz IJIFAXXQYQJBAN-NRFANRHFSA-N 0 3 409.530 3.211 50 10 HGCAHN COC(=O)c1ccc(CN2CCC[C@H](N3CCN(c4ccc(OC)cc4)CC3)C2)cc1 ZINC000023214727 558542746 /nfs/dbraw/zinc/54/27/46/558542746.db2.gz QKHKHAIJTHOEGF-QHCPKHFHSA-N 0 3 423.557 3.268 50 10 HGCAHN COc1ccccc1N1C(=O)[C@@H]2C(=C1[O-])ON(c1ccccc1)[C@H]2c1ccccc1O ZINC000102698367 560820041 /nfs/dbraw/zinc/82/00/41/560820041.db2.gz ZGNWMGQGNCLURU-FDFHNCONSA-N 0 3 416.433 3.452 50 10 HGCAHN COc1ccccc1N1C(=O)C2ON(c3ccccc3)[C@@H](c3ccccc3O)[C@@H]2C1=O ZINC000102698367 560820042 /nfs/dbraw/zinc/82/00/42/560820042.db2.gz ZGNWMGQGNCLURU-FDFHNCONSA-N 0 3 416.433 3.452 50 10 HGCAHN COc1ccc(N2C(=O)C3ON(c4ccccc4)[C@H](c4ccccc4O)[C@H]3C2=O)cc1 ZINC000245298240 569055571 /nfs/dbraw/zinc/05/55/71/569055571.db2.gz YSVKRYZWYMEBMB-YPAWHYETSA-N 0 3 416.433 3.452 50 10 HGCAHN CCCn1ncc(CN2CCC[C@H](N3CCN(c4ccc(OC)cc4)CC3)C2)c1C ZINC000020322317 558355291 /nfs/dbraw/zinc/35/52/91/558355291.db2.gz HDRUEAVMUVVGGN-QHCPKHFHSA-N 0 3 411.594 3.397 50 10 HGCAHN CCOc1cccc(C[NH+]2CCC(c3nnc(SCCOC)n3C)CC2)c1[O-] ZINC000014963214 558684825 /nfs/dbraw/zinc/68/48/25/558684825.db2.gz CNOKTUJASQXQHP-UHFFFAOYSA-N 0 3 406.552 3.038 50 10 HGCAHN CCOc1cccc(CN2CCC(c3nnc(SCCOC)n3C)CC2)c1O ZINC000014963214 558684826 /nfs/dbraw/zinc/68/48/26/558684826.db2.gz CNOKTUJASQXQHP-UHFFFAOYSA-N 0 3 406.552 3.038 50 10 HGCAHN O=C1C2ON(c3ccccc3)[C@@H](c3ccc(O)c(O)c3)[C@H]2C(=O)N1c1ccc(F)cc1 ZINC000013804858 558883357 /nfs/dbraw/zinc/88/33/57/558883357.db2.gz ZYLNGPQLLWQJDG-QHAWAJNXSA-N 0 3 420.396 3.288 50 10 HGCAHN Cc1cccc(CN2CC=C(C(=O)NCc3ccc(N4CCOCC4)cc3)CC2)c1 ZINC000064818034 569101272 /nfs/dbraw/zinc/10/12/72/569101272.db2.gz ZSHIVPUUZZDNSS-UHFFFAOYSA-N 0 3 405.542 3.280 50 10 HGCAHN COCCN(Cc1c([O-])ccc2ccc(=O)oc21)C[C@@H]1CCC[N@@H+]2CCCC[C@H]12 ZINC000524731505 569212353 /nfs/dbraw/zinc/21/23/53/569212353.db2.gz AFEKFINJFJAMSQ-AZUAARDMSA-N 0 3 400.519 3.212 50 10 biogenic HGCAHN COCCN(Cc1c([O-])ccc2ccc(=O)oc21)C[C@@H]1CCC[N@H+]2CCCC[C@H]12 ZINC000524731505 569212355 /nfs/dbraw/zinc/21/23/55/569212355.db2.gz AFEKFINJFJAMSQ-AZUAARDMSA-N 0 3 400.519 3.212 50 10 biogenic HGCAHN COc1ccccc1OCC(=O)NC[C@H](c1ccc2c(c1)CCN2C)N1CCCC1 ZINC000008963399 571190460 /nfs/dbraw/zinc/19/04/60/571190460.db2.gz VQXGSYXURBMYOO-OAQYLSRUSA-N 0 3 409.530 3.020 50 10 HGCAHN O=S(=O)(NC[C@@H]1CCC[N@@H+](Cc2ccccc2[O-])C1)c1cccc2cccnc21 ZINC000012302234 558371773 /nfs/dbraw/zinc/37/17/73/558371773.db2.gz IZMNSMJCBJJSCO-KRWDZBQOSA-N 0 3 411.527 3.131 50 10 HGCAHN O=S(=O)(NC[C@@H]1CCC[N@H+](Cc2ccccc2[O-])C1)c1cccc2cccnc21 ZINC000012302234 558371775 /nfs/dbraw/zinc/37/17/75/558371775.db2.gz IZMNSMJCBJJSCO-KRWDZBQOSA-N 0 3 411.527 3.131 50 10 HGCAHN O=C1C2ON(c3ccccc3)[C@@H](c3ccc(O)c(O)c3)[C@H]2C(=O)N1c1ccccc1F ZINC000013804094 558594960 /nfs/dbraw/zinc/59/49/60/558594960.db2.gz OOLATHWMEFKARF-QHAWAJNXSA-N 0 3 420.396 3.288 50 10 HGCAHN O=C1C2ON(c3ccccc3)[C@H](c3ccc(O)c(O)c3)[C@@H]2C(=O)N1c1ccccc1F ZINC000102760910 560826330 /nfs/dbraw/zinc/82/63/30/560826330.db2.gz OOLATHWMEFKARF-PWRODBHTSA-N 0 3 420.396 3.288 50 10 HGCAHN Cc1ccc(NC(=O)C(=O)NC[C@@H](c2ccc3c(c2)CCCN3C)N(C)C)cc1C ZINC000009135448 132228560 /nfs/dbraw/zinc/22/85/60/132228560.db2.gz USAVRKNHEPSOFK-QFIPXVFZSA-N 0 3 408.546 3.043 50 10 HGCAHN COc1ccc(N2CCN([C@@H]3CCCN(Cc4ccc(OC)c(O)c4)C3)CC2)cc1 ZINC000020540514 524431287 /nfs/dbraw/zinc/43/12/87/524431287.db2.gz FAOOTGCMDDWOFG-OAQYLSRUSA-N 0 3 411.546 3.196 50 10 HGCAHN COc1cccc(CN2CCC[C@@H](N3CCN(c4ccccc4OC)CC3)C2)c1O ZINC000020601089 525937975 /nfs/dbraw/zinc/93/79/75/525937975.db2.gz CLIYWGMDRAFQDF-HXUWFJFHSA-N 0 3 411.546 3.196 50 10 HGCAHN CCN(CC)c1ccc(CN2CCc3nnc([C@H](C)NC(=O)C(C)C)n3CC2)cc1 ZINC000020918830 558423479 /nfs/dbraw/zinc/42/34/79/558423479.db2.gz WVMAHSHEPRCBDB-SFHVURJKSA-N 0 3 412.582 3.016 50 10 HGCAHN COc1ccc(CN2CCN(Cc3ccc(OC)c(C)c3C)[C@@H](CCO)C2)c(O)c1 ZINC000020992134 558426215 /nfs/dbraw/zinc/42/62/15/558426215.db2.gz CBUPTQRJUFOQDP-NRFANRHFSA-N 0 3 414.546 3.095 50 10 HGCAHN O=C1C2ON(c3ccccc3)[C@H](c3ccc(O)c(O)c3)[C@H]2C(=O)N1c1ccccc1F ZINC000013804091 558594920 /nfs/dbraw/zinc/59/49/20/558594920.db2.gz OOLATHWMEFKARF-NJDAHSKKSA-N 0 3 420.396 3.288 50 10 HGCAHN COc1cccc(N2C(=O)C3ON(c4ccccc4)[C@H](c4ccccc4O)[C@H]3C2=O)c1 ZINC000239425951 569233882 /nfs/dbraw/zinc/23/38/82/569233882.db2.gz VNEMFEIGPVXECJ-YPAWHYETSA-N 0 3 416.433 3.452 50 10 HGCAHN COc1ccc(OCC(=O)NC[C@H](c2ccc3c(c2)CCN3C)N2CCCCC2)cc1 ZINC000013007844 569406844 /nfs/dbraw/zinc/40/68/44/569406844.db2.gz VHRHXGNRIOEQRF-XMMPIXPASA-N 0 3 423.557 3.410 50 10 HGCAHN Cc1ccccc1N1C(=O)C(=CNCCN(C)C)C(=O)N(c2ccccc2C)C1=S ZINC000019995227 525218994 /nfs/dbraw/zinc/21/89/94/525218994.db2.gz MAADXRNCRSDOBU-UHFFFAOYSA-N 0 3 422.554 3.003 50 10 HGCAHN Cc1ccc(NC(=O)C(=O)NC[C@@H](c2ccc(N(C)C)cc2)N(C)C)cc1Cl ZINC000004330484 558262362 /nfs/dbraw/zinc/26/23/62/558262362.db2.gz ATSVVVQEMAXPGA-IBGZPJMESA-N 0 3 402.926 3.072 50 10 HGCAHN CC(C)C[C@H](NC(=O)c1ccco1)c1nnc2n1CC[N@@H+](Cc1ccccc1[O-])CC2 ZINC000012184822 558344529 /nfs/dbraw/zinc/34/45/29/558344529.db2.gz FLMVCIGUARIARS-SFHVURJKSA-N 0 3 423.517 3.152 50 10 HGCAHN CC(C)C[C@H](NC(=O)c1ccco1)c1nnc2n1CC[N@H+](Cc1ccccc1[O-])CC2 ZINC000012184822 558344532 /nfs/dbraw/zinc/34/45/32/558344532.db2.gz FLMVCIGUARIARS-SFHVURJKSA-N 0 3 423.517 3.152 50 10 HGCAHN COc1ccc([O-])c(C[N@@H+]2CCC[C@@H](N3CCN(c4ccccc4OC)CC3)C2)c1 ZINC000020906534 558421156 /nfs/dbraw/zinc/42/11/56/558421156.db2.gz BFELIELXCCFTKN-HXUWFJFHSA-N 0 3 411.546 3.196 50 10 HGCAHN COc1ccc([O-])c(C[N@H+]2CCC[C@@H](N3CCN(c4ccccc4OC)CC3)C2)c1 ZINC000020906534 558421159 /nfs/dbraw/zinc/42/11/59/558421159.db2.gz BFELIELXCCFTKN-HXUWFJFHSA-N 0 3 411.546 3.196 50 10 HGCAHN COc1cccc([O-])c1C[N@H+]1CCC[C@H](N2CCc3cc(OC)c(OC)cc3C2)C1 ZINC000019228879 558853255 /nfs/dbraw/zinc/85/32/55/558853255.db2.gz TTXZETGYPVHLOM-IBGZPJMESA-N 0 3 412.530 3.441 50 10 HGCAHN COc1cccc([O-])c1C[N@@H+]1CCC[C@H](N2CCc3cc(OC)c(OC)cc3C2)C1 ZINC000019228879 558853257 /nfs/dbraw/zinc/85/32/57/558853257.db2.gz TTXZETGYPVHLOM-IBGZPJMESA-N 0 3 412.530 3.441 50 10 HGCAHN COc1cccc(N2C(=O)C3ON(c4ccccc4)[C@H](c4ccccc4O)[C@@H]3C2=O)c1 ZINC000230046322 568804347 /nfs/dbraw/zinc/80/43/47/568804347.db2.gz VNEMFEIGPVXECJ-BHDDXSALSA-N 0 3 416.433 3.452 50 10 HGCAHN CN1CCCc2cc([C@@H](CNC(=O)c3ccc4c(c3)OCO4)N3CCCC3)ccc21 ZINC000013008252 569406754 /nfs/dbraw/zinc/40/67/54/569406754.db2.gz TZRWMHOXFPFPNK-OAQYLSRUSA-N 0 3 407.514 3.365 50 10 HGCAHN CN1CCc2cc([C@@H](CNC(=O)c3cc4ccccc4oc3=O)N3CCCC3)ccc21 ZINC000008963313 571190393 /nfs/dbraw/zinc/19/03/93/571190393.db2.gz HLFXULCZPRYFLS-JOCHJYFZSA-N 0 3 417.509 3.352 50 10 HGCAHN O=C(NCc1ccc(N2CCOCC2)cc1)C1CCN(Cc2ccc(F)cc2)CC1 ZINC000044910892 526682201 /nfs/dbraw/zinc/68/22/01/526682201.db2.gz YLKFXFVKVAUYJT-UHFFFAOYSA-N 0 3 411.521 3.191 50 10 HGCAHN CCN1C(=O)N(CCC(C)C)C2(CCN(Cc3cccc(OC)c3O)CC2)C1=O ZINC000014745401 558668948 /nfs/dbraw/zinc/66/89/48/558668948.db2.gz QXNSZOKRXVOPEM-UHFFFAOYSA-N 0 3 403.523 3.066 50 10 HGCAHN COc1ccc(N2C(=O)C3ON(c4ccccc4)[C@@H](c4ccccc4O)[C@@H]3C2=O)cc1 ZINC000102004882 560807267 /nfs/dbraw/zinc/80/72/67/560807267.db2.gz YSVKRYZWYMEBMB-FDFHNCONSA-N 0 3 416.433 3.452 50 10 HGCAHN COc1ccc(C(=O)NC[C@H](c2ccc3c(c2)CCN3C)N2CCCC2)c(OC)c1 ZINC000008963363 571190359 /nfs/dbraw/zinc/19/03/59/571190359.db2.gz DJLZXVHZGJSZCY-JOCHJYFZSA-N 0 3 409.530 3.263 50 10 HGCAHN Cc1cccc(NC(=O)C(=O)NC[C@@H](c2ccc3c(c2)CCCN3C)N(C)C)c1C ZINC000009135422 132228516 /nfs/dbraw/zinc/22/85/16/132228516.db2.gz OOBTZKLNEXIBPN-QFIPXVFZSA-N 0 3 408.546 3.043 50 10 HGCAHN COc1ccccc1OCC(=O)NC[C@@H](c1ccc2c(c1)CCCN2C)N1CCCC1 ZINC000013008259 569406862 /nfs/dbraw/zinc/40/68/62/569406862.db2.gz FFZVDRPHQDWHTE-QFIPXVFZSA-N 0 3 423.557 3.410 50 10 HGCAHN COc1cccc(OC)c1C(=O)NC[C@H](c1ccc2c(c1)CCN2C)N1CCCC1 ZINC000008963247 571190523 /nfs/dbraw/zinc/19/05/23/571190523.db2.gz KVTQSTUWZDTKGG-HXUWFJFHSA-N 0 3 409.530 3.263 50 10 HGCAHN Cc1ccc(Cl)cc1NC(=O)C(=O)NC[C@@H](c1ccc(N(C)C)cc1)N(C)C ZINC000004330488 558262369 /nfs/dbraw/zinc/26/23/69/558262369.db2.gz NRRNKDMDJBWQOG-IBGZPJMESA-N 0 3 402.926 3.072 50 10 HGCAHN COc1ccccc1CCNC(=O)[C@@H]1CC12CC[NH+](Cc1cccc(OC)c1[O-])CC2 ZINC000011964473 558304105 /nfs/dbraw/zinc/30/41/05/558304105.db2.gz NPNXUVVYSWMQKG-FQEVSTJZSA-N 0 3 424.541 3.370 50 10 HGCAHN COc1ccc([O-])c(C[N@@H+]2CCC[C@@H](C(=O)Nc3cccc(-n4cccn4)c3)C2)c1 ZINC000012315551 558378840 /nfs/dbraw/zinc/37/88/40/558378840.db2.gz FLYKXSININFVOM-QGZVFWFLSA-N 0 3 406.486 3.437 50 10 HGCAHN COc1ccc([O-])c(C[N@H+]2CCC[C@@H](C(=O)Nc3cccc(-n4cccn4)c3)C2)c1 ZINC000012315551 558378842 /nfs/dbraw/zinc/37/88/42/558378842.db2.gz FLYKXSININFVOM-QGZVFWFLSA-N 0 3 406.486 3.437 50 10 HGCAHN COc1cccc(OCC(=O)NC[C@H](c2ccc3c(c2)CCN3C)N2CCCCC2)c1 ZINC000013007838 569406773 /nfs/dbraw/zinc/40/67/73/569406773.db2.gz SALIUHICUXTKKI-XMMPIXPASA-N 0 3 423.557 3.410 50 10 HGCAHN Cc1cc(C)cc(NC(=O)C(=O)NC[C@H](c2ccc3c(c2)CCCN3C)N(C)C)c1 ZINC000013008551 569407004 /nfs/dbraw/zinc/40/70/04/569407004.db2.gz UEMXWMLKGGXMLM-JOCHJYFZSA-N 0 3 408.546 3.043 50 10 HGCAHN Cc1ccc(C)c(NC(=O)C(=O)NC[C@H](c2ccc3c(c2)CCCN3C)N(C)C)c1 ZINC000009135455 132228539 /nfs/dbraw/zinc/22/85/39/132228539.db2.gz SWQLGAZNESACHZ-JOCHJYFZSA-N 0 3 408.546 3.043 50 10 HGCAHN COc1ccc(C[N@@H+]2CCC[C@@H](N3CCN(c4ccccc4OC)CC3)C2)c([O-])c1 ZINC000020599938 524028359 /nfs/dbraw/zinc/02/83/59/524028359.db2.gz WDGGTMDKIMEUFE-HXUWFJFHSA-N 0 3 411.546 3.196 50 10 HGCAHN COc1ccc(C[N@H+]2CCC[C@@H](N3CCN(c4ccccc4OC)CC3)C2)c([O-])c1 ZINC000020599938 524028360 /nfs/dbraw/zinc/02/83/60/524028360.db2.gz WDGGTMDKIMEUFE-HXUWFJFHSA-N 0 3 411.546 3.196 50 10 HGCAHN Cc1ccccc1CN1CCCN(CC(=O)N(C)Cc2ccc(N(C)C)cc2)CC1 ZINC000059384427 558935034 /nfs/dbraw/zinc/93/50/34/558935034.db2.gz GMTDIMXYDMWHQJ-UHFFFAOYSA-N 0 3 408.590 3.227 50 10 HGCAHN COc1ccccc1N1C(=O)C2ON(c3ccccc3)[C@@H](c3ccccc3O)[C@H]2C1=O ZINC000102698372 560820236 /nfs/dbraw/zinc/82/02/36/560820236.db2.gz ZGNWMGQGNCLURU-BHIFYINESA-N 0 3 416.433 3.452 50 10 HGCAHN COc1ccc(C(=O)NC[C@@H](c2ccc3c(c2)CCN3C)N2CCCC2)c(OC)c1 ZINC000008963364 571190447 /nfs/dbraw/zinc/19/04/47/571190447.db2.gz DJLZXVHZGJSZCY-QFIPXVFZSA-N 0 3 409.530 3.263 50 10 HGCAHN Cc1ccc(NC(=O)C(=O)NC[C@H](c2ccc(N(C)C)cc2)N(C)C)cc1Cl ZINC000004330486 558262292 /nfs/dbraw/zinc/26/22/92/558262292.db2.gz ATSVVVQEMAXPGA-LJQANCHMSA-N 0 3 402.926 3.072 50 10 HGCAHN COc1ccc(N2CCN([C@@H]3CCCN(Cc4cc(CC(C)C)n[nH]4)C3)CC2)cc1 ZINC000020999390 558427852 /nfs/dbraw/zinc/42/78/52/558427852.db2.gz MBMQWKHRUPGWKQ-HSZRJFAPSA-N 0 3 411.594 3.403 50 10 HGCAHN COc1ccc(N2CCN([C@@H]3CCCN(Cc4cc(CC(C)C)[nH]n4)C3)CC2)cc1 ZINC000020999390 558427855 /nfs/dbraw/zinc/42/78/55/558427855.db2.gz MBMQWKHRUPGWKQ-HSZRJFAPSA-N 0 3 411.594 3.403 50 10 HGCAHN CN1CCN(c2ccc(CNC(=O)C3CCN(Cc4ccc(F)cc4)CC3)cc2)CC1 ZINC000067621542 558989753 /nfs/dbraw/zinc/98/97/53/558989753.db2.gz SCKCHRZHHURQQR-UHFFFAOYSA-N 0 3 424.564 3.106 50 10 HGCAHN O=C1C[C@H](NCCCN2CCOCC2)C(=O)N1c1ccc(N=Nc2ccccc2)cc1 ZINC000100712864 559259466 /nfs/dbraw/zinc/25/94/66/559259466.db2.gz DGPKHVBKAVUMDY-WTVYTQLBSA-N 0 3 421.501 3.046 50 10 HGCAHN O=C1C2ON(c3ccccc3)[C@@H](c3ccc(O)c(O)c3)[C@@H]2C(=O)N1c1ccc(F)cc1 ZINC000102761543 560826372 /nfs/dbraw/zinc/82/63/72/560826372.db2.gz ZYLNGPQLLWQJDG-PCCBWWKXSA-N 0 3 420.396 3.288 50 10 HGCAHN Cc1cccc(NC(=O)C(=O)NC[C@H](c2ccc3c(c2)CCCN3C)N(C)C)c1C ZINC000009135423 132228551 /nfs/dbraw/zinc/22/85/51/132228551.db2.gz OOBTZKLNEXIBPN-JOCHJYFZSA-N 0 3 408.546 3.043 50 10 HGCAHN CCOc1ccccc1N1CCN(C(=O)C2CC[NH+](Cc3ccccc3[O-])CC2)CC1 ZINC000004560640 132278567 /nfs/dbraw/zinc/27/85/67/132278567.db2.gz NCZWTLLZOLJPEL-UHFFFAOYSA-N 0 3 423.557 3.352 50 10 HGCAHN CN(C)[C@@H](CNC(=O)c1ccc(Br)o1)c1ccc2c(c1)CCCN2C ZINC000023858355 559181261 /nfs/dbraw/zinc/18/12/61/559181261.db2.gz VDVHODBHJRZURO-INIZCTEOSA-N 0 3 406.324 3.457 50 10 HGCAHN CN(C)[C@H](CNC(=O)c1ccc(Br)o1)c1ccc2c(c1)CCCN2C ZINC000023858357 559181268 /nfs/dbraw/zinc/18/12/68/559181268.db2.gz VDVHODBHJRZURO-MRXNPFEDSA-N 0 3 406.324 3.457 50 10 HGCAHN Cc1c(Cl)cccc1NC(=O)C(=O)NC[C@@H](c1ccc(N(C)C)cc1)N(C)C ZINC000005340556 560567588 /nfs/dbraw/zinc/56/75/88/560567588.db2.gz FGXIEJAYYCYYKU-IBGZPJMESA-N 0 3 402.926 3.072 50 10 HGCAHN Cc1cc(C)c(NC(=O)C(=O)NC[C@H](c2ccc3c(c2)CCCN3C)N(C)C)c(C)c1 ZINC000009135429 132228608 /nfs/dbraw/zinc/22/86/08/132228608.db2.gz DARRGTJWMBBTEL-JOCHJYFZSA-N 0 3 422.573 3.352 50 10 HGCAHN COc1ccc([O-])c(C[N@@H+]2CCC[C@H](N3CCN(c4ccccc4OC)CC3)C2)c1 ZINC000020906536 558421060 /nfs/dbraw/zinc/42/10/60/558421060.db2.gz BFELIELXCCFTKN-FQEVSTJZSA-N 0 3 411.546 3.196 50 10 HGCAHN COc1ccc([O-])c(C[N@H+]2CCC[C@H](N3CCN(c4ccccc4OC)CC3)C2)c1 ZINC000020906536 558421062 /nfs/dbraw/zinc/42/10/62/558421062.db2.gz BFELIELXCCFTKN-FQEVSTJZSA-N 0 3 411.546 3.196 50 10 HGCAHN COc1ccc(N2CCN([C@@H]3CCCN(Cc4cccc5c4OCO5)C3)CC2)cc1 ZINC000022914507 558521119 /nfs/dbraw/zinc/52/11/19/558521119.db2.gz IJIFAXXQYQJBAN-OAQYLSRUSA-N 0 3 409.530 3.211 50 10 HGCAHN COc1cccc(CN2CCC(N(C(C)=O)c3ccc(OC)c(OC)c3)CC2)c1O ZINC000034683245 557386268 /nfs/dbraw/zinc/38/62/68/557386268.db2.gz WPKRZFQSQSNHEH-UHFFFAOYSA-N 0 3 414.502 3.436 50 10 HGCAHN COc1ccc(C[NH+]2CCC3(C[C@@H]3C(=O)NCCc3ccccc3OC)CC2)c([O-])c1 ZINC000011881138 558295120 /nfs/dbraw/zinc/29/51/20/558295120.db2.gz HPGPPIRVRWNCEN-OAQYLSRUSA-N 0 3 424.541 3.370 50 10 HGCAHN CN1CCN(c2ccc(CNC(=O)C3CCN(Cc4ccccc4F)CC3)cc2)CC1 ZINC000067604564 558988582 /nfs/dbraw/zinc/98/85/82/558988582.db2.gz GNQUGDAKVUOXAL-UHFFFAOYSA-N 0 3 424.564 3.106 50 10 HGCAHN Cc1ccc(CN2CCC(C(=O)NCc3ccc(N4CCN(C)CC4)cc3)CC2)cc1 ZINC000067622596 558989906 /nfs/dbraw/zinc/98/99/06/558989906.db2.gz AFVABUCOQRFMHY-UHFFFAOYSA-N 0 3 420.601 3.275 50 10 HGCAHN COc1cccc(N2C(=O)C3ON(c4ccccc4)[C@@H](c4ccccc4O)[C@H]3C2=O)c1 ZINC000102004931 560807277 /nfs/dbraw/zinc/80/72/77/560807277.db2.gz VNEMFEIGPVXECJ-BHIFYINESA-N 0 3 416.433 3.452 50 10 HGCAHN COc1ccccc1N1C(=O)C2ON(c3ccccc3)[C@H](c3ccccc3O)[C@@H]2C1=O ZINC000230003538 568801356 /nfs/dbraw/zinc/80/13/56/568801356.db2.gz ZGNWMGQGNCLURU-BHDDXSALSA-N 0 3 416.433 3.452 50 10 HGCAHN COc1ccc(CCN(C)C(=O)C2CC[NH+](Cc3ccccc3[O-])CC2)cc1OC ZINC000004590592 569255580 /nfs/dbraw/zinc/25/55/80/569255580.db2.gz UDWZGWXSSACDIR-UHFFFAOYSA-N 0 3 412.530 3.323 50 10 HGCAHN CN(C)[C@@H](CNC(=O)c1cc2ccccc2oc1=O)c1ccc2c(c1)CCCN2C ZINC000013008178 569406883 /nfs/dbraw/zinc/40/68/83/569406883.db2.gz KAWIDRWOILDCNT-NRFANRHFSA-N 0 3 405.498 3.208 50 10 HGCAHN Cc1cc(C)cc(NC(=O)C(=O)NC[C@@H](c2ccc3c(c2)CCCN3C)N(C)C)c1 ZINC000013008549 569407012 /nfs/dbraw/zinc/40/70/12/569407012.db2.gz UEMXWMLKGGXMLM-QFIPXVFZSA-N 0 3 408.546 3.043 50 10 HGCAHN COc1ccccc1CCNC(=O)[C@H]1CC12CC[NH+](Cc1cccc(OC)c1[O-])CC2 ZINC000011964471 558304071 /nfs/dbraw/zinc/30/40/71/558304071.db2.gz NPNXUVVYSWMQKG-HXUWFJFHSA-N 0 3 424.541 3.370 50 10 HGCAHN CCN(CC)c1ccc(CN2CCc3nnc([C@@H](C)NC(=O)C(C)C)n3CC2)cc1 ZINC000020918822 558423404 /nfs/dbraw/zinc/42/34/04/558423404.db2.gz WVMAHSHEPRCBDB-GOSISDBHSA-N 0 3 412.582 3.016 50 10 HGCAHN CCN1C(=O)N(CCC(C)C)C2(CCN(Cc3cc(OC)ccc3O)CC2)C1=O ZINC000014751975 558671145 /nfs/dbraw/zinc/67/11/45/558671145.db2.gz IYELZZGXIWHQBW-UHFFFAOYSA-N 0 3 403.523 3.066 50 10 HGCAHN CCN1C(=O)N(CCC(C)C)C2(CC[NH+](Cc3cc(OC)ccc3[O-])CC2)C1=O ZINC000014751975 558671148 /nfs/dbraw/zinc/67/11/48/558671148.db2.gz IYELZZGXIWHQBW-UHFFFAOYSA-N 0 3 403.523 3.066 50 10 HGCAHN O=C([C@@H]1C[C@@H](Sc2ccc(F)cc2)CN1Cc1ccccc1O)N1CCOCC1 ZINC000014976392 558689470 /nfs/dbraw/zinc/68/94/70/558689470.db2.gz CJDWLDBEOIFGPX-UXHICEINSA-N 0 3 416.518 3.125 50 10 HGCAHN COc1ccc(CC(=O)NC[C@H](c2ccc(N(C)C)cc2)N2CCCC2)cc1OC ZINC000005098073 559245288 /nfs/dbraw/zinc/24/52/88/559245288.db2.gz KJYFLRXQAWHHRO-OAQYLSRUSA-N 0 3 411.546 3.266 50 10 HGCAHN COc1ccc(CC(=O)NC[C@@H](c2ccc(N(C)C)cc2)N2CCCC2)cc1OC ZINC000005098075 559245311 /nfs/dbraw/zinc/24/53/11/559245311.db2.gz KJYFLRXQAWHHRO-NRFANRHFSA-N 0 3 411.546 3.266 50 10 HGCAHN COc1ccccc1OCC(=O)NC[C@@H](c1ccc2c(c1)CCN2C)N1CCCCC1 ZINC000013007835 569406791 /nfs/dbraw/zinc/40/67/91/569406791.db2.gz WURABHNYIJVMHI-QFIPXVFZSA-N 0 3 423.557 3.410 50 10 HGCAHN COc1ccc(OCC(=O)NC[C@@H](c2ccc3c(c2)CCCN3C)N2CCCC2)cc1 ZINC000013008266 569406804 /nfs/dbraw/zinc/40/68/04/569406804.db2.gz GMEFBCRMSOUVIX-DEOSSOPVSA-N 0 3 423.557 3.410 50 10 HGCAHN COc1ccc(N2CCN([C@H]3CCCN(Cc4ccc(OC)c(O)c4)C3)CC2)cc1 ZINC000020540516 524433716 /nfs/dbraw/zinc/43/37/16/524433716.db2.gz FAOOTGCMDDWOFG-NRFANRHFSA-N 0 3 411.546 3.196 50 10 HGCAHN CCCn1ncc(CN2CCC[C@@H](N3CCN(c4ccc(OC)cc4)CC3)C2)c1C ZINC000020322310 558355281 /nfs/dbraw/zinc/35/52/81/558355281.db2.gz HDRUEAVMUVVGGN-HSZRJFAPSA-N 0 3 411.594 3.397 50 10 HGCAHN COc1cccc(CN2CCC[C@H](N3CCN(c4ccccc4OC)CC3)C2)c1O ZINC000020601090 525937581 /nfs/dbraw/zinc/93/75/81/525937581.db2.gz CLIYWGMDRAFQDF-FQEVSTJZSA-N 0 3 411.546 3.196 50 10 HGCAHN CCN(CC)CCNC=C1C(=O)N(c2ccccc2)C(=S)N(c2ccccc2)C1=O ZINC000019996659 558317535 /nfs/dbraw/zinc/31/75/35/558317535.db2.gz QTRCZBCJEWHNMQ-UHFFFAOYSA-N 0 3 422.554 3.167 50 10 HGCAHN O=C1C[C@@H](NCCCN2CCOCC2)C(=O)N1c1ccc(N=Nc2ccccc2)cc1 ZINC000100712866 559259437 /nfs/dbraw/zinc/25/94/37/559259437.db2.gz DGPKHVBKAVUMDY-RGCCPRADSA-N 0 3 421.501 3.046 50 10 HGCAHN COc1ccccc1OCC(=O)NC[C@H](c1ccc2c(c1)CCN2C)N1CCCCC1 ZINC000013007834 569406727 /nfs/dbraw/zinc/40/67/27/569406727.db2.gz WURABHNYIJVMHI-JOCHJYFZSA-N 0 3 423.557 3.410 50 10 HGCAHN Cc1ccc(C)c(NC(=O)C(=O)NC[C@@H](c2ccc3c(c2)CCCN3C)N(C)C)c1 ZINC000009135454 132228545 /nfs/dbraw/zinc/22/85/45/132228545.db2.gz SWQLGAZNESACHZ-QFIPXVFZSA-N 0 3 408.546 3.043 50 10 HGCAHN COc1cccc(OCC(=O)NC[C@H](c2ccc3c(c2)CCCN3C)N2CCCC2)c1 ZINC000011613049 132348651 /nfs/dbraw/zinc/34/86/51/132348651.db2.gz VBCGVQCGRFSWQC-XMMPIXPASA-N 0 3 423.557 3.410 50 10 HGCAHN COc1ccc([O-])c(C[N@@H+]2CCC[C@H](C(=O)Nc3cccc(-n4cccn4)c3)C2)c1 ZINC000012315552 558378791 /nfs/dbraw/zinc/37/87/91/558378791.db2.gz FLYKXSININFVOM-KRWDZBQOSA-N 0 3 406.486 3.437 50 10 HGCAHN COc1ccc([O-])c(C[N@H+]2CCC[C@H](C(=O)Nc3cccc(-n4cccn4)c3)C2)c1 ZINC000012315552 558378794 /nfs/dbraw/zinc/37/87/94/558378794.db2.gz FLYKXSININFVOM-KRWDZBQOSA-N 0 3 406.486 3.437 50 10 HGCAHN COc1ccc(OC)c(-c2ccc(O)c(CN3CCN(c4ncccn4)CC3)c2)c1 ZINC000014976064 558689233 /nfs/dbraw/zinc/68/92/33/558689233.db2.gz SZYZOMQNMMSTNF-UHFFFAOYSA-N 0 3 406.486 3.189 50 10 HGCAHN COc1ccc(N2CCN([C@H]3CCCN(Cc4ccc5c(c4)OCCO5)C3)CC2)cc1 ZINC000096410087 559110188 /nfs/dbraw/zinc/11/01/88/559110188.db2.gz WMEHIIXJQOAAJL-QFIPXVFZSA-N 0 3 423.557 3.253 50 10 HGCAHN COc1ccc(O)c(CN2CCN(Cc3ccc(OC)c(C)c3C)[C@H](CCO)C2)c1 ZINC000104415178 569008663 /nfs/dbraw/zinc/00/86/63/569008663.db2.gz UTAKFJUJBDAJBM-OAQYLSRUSA-N 0 3 414.546 3.095 50 10 HGCAHN COc1ccc(CCNC(=O)NC[C@H](c2ccc3c(c2)CCN3C)N2CCCC2)cc1 ZINC000035597209 569045629 /nfs/dbraw/zinc/04/56/29/569045629.db2.gz VWJDETGVVSPVOK-XMMPIXPASA-N 0 3 422.573 3.366 50 10 HGCAHN COc1cccc(OC)c1C(=O)NC[C@@H](c1ccc2c(c1)CCN2C)N1CCCC1 ZINC000008963248 571190351 /nfs/dbraw/zinc/19/03/51/571190351.db2.gz KVTQSTUWZDTKGG-FQEVSTJZSA-N 0 3 409.530 3.263 50 10 HGCAHN Cc1ccc(NC(=O)C(=O)NC[C@H](c2ccc3c(c2)CCCN3C)N(C)C)c(C)c1 ZINC000009135451 132228619 /nfs/dbraw/zinc/22/86/19/132228619.db2.gz FWVINLWGTWCGSC-JOCHJYFZSA-N 0 3 408.546 3.043 50 10 HGCAHN CCN(CC)CCSc1nnc(N2CCN(c3ccc(OC)cc3)CC2)s1 ZINC000023140022 132478213 /nfs/dbraw/zinc/47/82/13/132478213.db2.gz NSLQVYSQWXSJDM-UHFFFAOYSA-N 0 3 407.609 3.307 50 10 HGCAHN COc1ccc(C[N@@H+]2CCC[C@H](N3CCN(c4ccccc4OC)CC3)C2)c([O-])c1 ZINC000020599939 524029270 /nfs/dbraw/zinc/02/92/70/524029270.db2.gz WDGGTMDKIMEUFE-FQEVSTJZSA-N 0 3 411.546 3.196 50 10 HGCAHN COc1ccc(C[N@H+]2CCC[C@H](N3CCN(c4ccccc4OC)CC3)C2)c([O-])c1 ZINC000020599939 524029276 /nfs/dbraw/zinc/02/92/76/524029276.db2.gz WDGGTMDKIMEUFE-FQEVSTJZSA-N 0 3 411.546 3.196 50 10 HGCAHN CC(C)C[C@@H](NC(=O)c1ccco1)c1nnc2n1CC[N@@H+](Cc1ccccc1[O-])CC2 ZINC000012184819 558344539 /nfs/dbraw/zinc/34/45/39/558344539.db2.gz FLMVCIGUARIARS-GOSISDBHSA-N 0 3 423.517 3.152 50 10 HGCAHN CC(C)C[C@@H](NC(=O)c1ccco1)c1nnc2n1CC[N@H+](Cc1ccccc1[O-])CC2 ZINC000012184819 558344543 /nfs/dbraw/zinc/34/45/43/558344543.db2.gz FLMVCIGUARIARS-GOSISDBHSA-N 0 3 423.517 3.152 50 10 HGCAHN COc1ccc(N2CCN(CCCNCc3c(C)nc4sc(C)cn34)CC2)cc1 ZINC000237273301 569281952 /nfs/dbraw/zinc/28/19/52/569281952.db2.gz ASYXMLYNIGONOB-UHFFFAOYSA-N 0 3 413.591 3.323 50 10 HGCAHN CC(C)c1ccc(NC(=O)C(=O)NC[C@@H](c2ccc3c(c2)CCN3C)N(C)C)cc1 ZINC000008964017 571190834 /nfs/dbraw/zinc/19/08/34/571190834.db2.gz UMKNNMXYTAKUQS-QFIPXVFZSA-N 0 3 408.546 3.160 50 10 HGCAHN COc1ccc(CN2CCN(Cc3cccc(OC)c3O)C[C@@H]2CCO)c(C)c1C ZINC000020775895 558412188 /nfs/dbraw/zinc/41/21/88/558412188.db2.gz USOKSXGYKNYDKF-NRFANRHFSA-N 0 3 414.546 3.095 50 10 HGCAHN COc1cccc(OCC(=O)NC[C@@H](c2ccc3c(c2)CCN3C)N2CCCCC2)c1 ZINC000013007840 569406847 /nfs/dbraw/zinc/40/68/47/569406847.db2.gz SALIUHICUXTKKI-DEOSSOPVSA-N 0 3 423.557 3.410 50 10 HGCAHN CCc1cc(CN2CCN(c3ncnc4c3cnn4C)CC2)c(O)c(C(C)(C)C)c1 ZINC000040040174 571142301 /nfs/dbraw/zinc/14/23/01/571142301.db2.gz CWSVIYIFOZVCGR-UHFFFAOYSA-N 0 3 408.550 3.251 50 10 HGCAHN CN1CCc2cc([C@H](CNC(=O)c3cc4ccccc4oc3=O)N3CCCC3)ccc21 ZINC000008963314 571190494 /nfs/dbraw/zinc/19/04/94/571190494.db2.gz HLFXULCZPRYFLS-QFIPXVFZSA-N 0 3 417.509 3.352 50 10 HGCAHN Cc1ccc(CN2CCC(C(=O)NCc3ccc(N4CCOCC4)cc3)CC2)cc1 ZINC000044910861 524434156 /nfs/dbraw/zinc/43/41/56/524434156.db2.gz LPTDSQNEQSIQJC-UHFFFAOYSA-N 0 3 407.558 3.360 50 10 HGCAHN O=S(=O)(NC[C@H]1CCC[N@@H+](Cc2ccccc2[O-])C1)c1cccc2cccnc21 ZINC000012302236 558372095 /nfs/dbraw/zinc/37/20/95/558372095.db2.gz IZMNSMJCBJJSCO-QGZVFWFLSA-N 0 3 411.527 3.131 50 10 HGCAHN O=S(=O)(NC[C@H]1CCC[N@H+](Cc2ccccc2[O-])C1)c1cccc2cccnc21 ZINC000012302236 558372098 /nfs/dbraw/zinc/37/20/98/558372098.db2.gz IZMNSMJCBJJSCO-QGZVFWFLSA-N 0 3 411.527 3.131 50 10 HGCAHN COc1cccc(N2C(=O)C3ON(c4ccccc4)[C@@H](c4ccccc4O)[C@@H]3C2=O)c1 ZINC000102004927 560807288 /nfs/dbraw/zinc/80/72/88/560807288.db2.gz VNEMFEIGPVXECJ-FDFHNCONSA-N 0 3 416.433 3.452 50 10 HGCAHN O=C1c2ccccc2-c2onc3c2c1c(NCCN1CCCC1)cc3N1CCOCC1 ZINC000004961917 132296949 /nfs/dbraw/zinc/29/69/49/132296949.db2.gz OJFCIYVFPZCHCN-UHFFFAOYSA-N 0 3 418.497 3.384 50 10 HGCAHN COc1ccc(C[NH+]2CCC3(C[C@H]3C(=O)NCCc3ccccc3OC)CC2)c([O-])c1 ZINC000011881139 558295002 /nfs/dbraw/zinc/29/50/02/558295002.db2.gz HPGPPIRVRWNCEN-NRFANRHFSA-N 0 3 424.541 3.370 50 10 HGCAHN COC(=O)c1ccc(CN2CCC[C@@H](N3CCN(c4ccc(OC)cc4)CC3)C2)cc1 ZINC000023214724 558542837 /nfs/dbraw/zinc/54/28/37/558542837.db2.gz QKHKHAIJTHOEGF-HSZRJFAPSA-N 0 3 423.557 3.268 50 10 HGCAHN CC(C)CN1C(=O)N(Cc2ccccn2)C(=O)C12CC[NH+](Cc1ccccc1[O-])CC2 ZINC000014535399 558658061 /nfs/dbraw/zinc/65/80/61/558658061.db2.gz ZQIGPAMCAIEHTE-UHFFFAOYSA-N 0 3 422.529 3.242 50 10 HGCAHN O=C1C2ON(c3ccccc3)[C@@H](c3ccc(O)c(O)c3)[C@@H]2C(=O)N1c1ccccc1F ZINC000137908914 559281320 /nfs/dbraw/zinc/28/13/20/559281320.db2.gz OOLATHWMEFKARF-PCCBWWKXSA-N 0 3 420.396 3.288 50 10 HGCAHN Cc1c(Cl)cccc1NC(=O)C(=O)NC[C@H](c1ccc(N(C)C)cc1)N(C)C ZINC000005340561 560567569 /nfs/dbraw/zinc/56/75/69/560567569.db2.gz FGXIEJAYYCYYKU-LJQANCHMSA-N 0 3 402.926 3.072 50 10 HGCAHN COc1ccc(N2C(=O)C3ON(c4ccccc4)[C@@H](c4ccccc4O)[C@H]3C2=O)cc1 ZINC000102004885 560807282 /nfs/dbraw/zinc/80/72/82/560807282.db2.gz YSVKRYZWYMEBMB-BHIFYINESA-N 0 3 416.433 3.452 50 10 HGCAHN CN1CCCc2cc([C@H](CNC(=O)c3ccc4c(c3)OCO4)N3CCCC3)ccc21 ZINC000013008255 569406870 /nfs/dbraw/zinc/40/68/70/569406870.db2.gz TZRWMHOXFPFPNK-NRFANRHFSA-N 0 3 407.514 3.365 50 10 HGCAHN Cc1ccc(NC(=O)C(=O)NC[C@H](c2ccc3c(c2)CCCN3C)N(C)C)cc1C ZINC000009135449 132228614 /nfs/dbraw/zinc/22/86/14/132228614.db2.gz USAVRKNHEPSOFK-JOCHJYFZSA-N 0 3 408.546 3.043 50 10 HGCAHN O=C(C1CC[NH+](Cc2ccccc2[O-])CC1)N1CCN(C/C=C/c2ccccc2)CC1 ZINC000004551055 557566107 /nfs/dbraw/zinc/56/61/07/557566107.db2.gz RXYJXBLTXVQXPJ-RMKNXTFCSA-N 0 3 419.569 3.462 50 10 HGCAHN COc1ccc(O)c(CN2CCN(Cc3ccc(OC)c(C)c3C)[C@@H](CCO)C2)c1 ZINC000091587528 559072342 /nfs/dbraw/zinc/07/23/42/559072342.db2.gz UTAKFJUJBDAJBM-NRFANRHFSA-N 0 3 414.546 3.095 50 10 HGCAHN COc1ccccc1N1C(=O)C2ON(c3ccccc3)[C@H](c3ccccc3O)[C@H]2C1=O ZINC000239438971 569054402 /nfs/dbraw/zinc/05/44/02/569054402.db2.gz ZGNWMGQGNCLURU-YPAWHYETSA-N 0 3 416.433 3.452 50 10 HGCAHN COc1ccc(OCC(=O)NC[C@H](c2ccc3c(c2)CCCN3C)N2CCCC2)cc1 ZINC000013008263 569406877 /nfs/dbraw/zinc/40/68/77/569406877.db2.gz GMEFBCRMSOUVIX-XMMPIXPASA-N 0 3 423.557 3.410 50 10 HGCAHN COc1cc(OC)cc(C(=O)NC[C@H](c2ccc3c(c2)CCN3C)N2CCCC2)c1 ZINC000008963207 571189997 /nfs/dbraw/zinc/18/99/97/571189997.db2.gz DMJCRIKXPQCNKY-HSZRJFAPSA-N 0 3 409.530 3.263 50 10 HGCAHN Cc1ccc(NC(=O)C(=O)NC[C@@H](c2ccc3c(c2)CCCN3C)N(C)C)c(C)c1 ZINC000009135450 132228526 /nfs/dbraw/zinc/22/85/26/132228526.db2.gz FWVINLWGTWCGSC-QFIPXVFZSA-N 0 3 408.546 3.043 50 10 HGCAHN CN(C)CCCNc1cc(N2CCOCC2)c2noc3c2c1C(=O)c1ccccc1-3 ZINC000006738032 132314350 /nfs/dbraw/zinc/31/43/50/132314350.db2.gz UVNTXSBOADTUJB-UHFFFAOYSA-N 0 3 406.486 3.239 50 10 HGCAHN CN(C)[C@H](CNC(=O)c1cc2ccccc2oc1=O)c1ccc2c(c1)CCCN2C ZINC000013008180 132451489 /nfs/dbraw/zinc/45/14/89/132451489.db2.gz KAWIDRWOILDCNT-OAQYLSRUSA-N 0 3 405.498 3.208 50 10 HGCAHN Cc1cccc(CN2CCC(C(=O)NCc3ccc(N4CCOCC4)cc3)CC2)c1 ZINC000044910858 524385802 /nfs/dbraw/zinc/38/58/02/524385802.db2.gz NQYRYVVIROHVBU-UHFFFAOYSA-N 0 3 407.558 3.360 50 10 HGCAHN Cc1ccc(Cl)cc1NC(=O)C(=O)NC[C@H](c1ccc(N(C)C)cc1)N(C)C ZINC000004330489 558262302 /nfs/dbraw/zinc/26/23/02/558262302.db2.gz NRRNKDMDJBWQOG-LJQANCHMSA-N 0 3 402.926 3.072 50 10 HGCAHN COc1ccc(N2CCN([C@H]3CCCN(Cc4cc(CC(C)C)n[nH]4)C3)CC2)cc1 ZINC000020999391 558427822 /nfs/dbraw/zinc/42/78/22/558427822.db2.gz MBMQWKHRUPGWKQ-QHCPKHFHSA-N 0 3 411.594 3.403 50 10 HGCAHN COc1ccc(N2CCN([C@H]3CCCN(Cc4cc(CC(C)C)[nH]n4)C3)CC2)cc1 ZINC000020999391 558427825 /nfs/dbraw/zinc/42/78/25/558427825.db2.gz MBMQWKHRUPGWKQ-QHCPKHFHSA-N 0 3 411.594 3.403 50 10 HGCAHN CCOC(=O)C1(CCOC)CCN(C2CCN(c3ccc(OC)cc3)CC2)CC1 ZINC000039466426 558821550 /nfs/dbraw/zinc/82/15/50/558821550.db2.gz LNBSSQNEHXKRIP-UHFFFAOYSA-N 0 3 404.551 3.346 50 10 HGCAHN O=C1C2ON(c3ccccc3)[C@H](c3ccc(O)c(O)c3)[C@H]2C(=O)N1c1ccc(F)cc1 ZINC000013804855 558883301 /nfs/dbraw/zinc/88/33/01/558883301.db2.gz ZYLNGPQLLWQJDG-NJDAHSKKSA-N 0 3 420.396 3.288 50 10 HGCAHN COc1ccc(N2C(=O)[C@@H]3C(=C2[O-])ON(c2ccccc2)[C@@H]3c2ccccc2O)cc1 ZINC000103079479 560837624 /nfs/dbraw/zinc/83/76/24/560837624.db2.gz YSVKRYZWYMEBMB-BHDDXSALSA-N 0 3 416.433 3.452 50 10 HGCAHN COc1ccc(N2C(=O)C3ON(c4ccccc4)[C@H](c4ccccc4O)[C@@H]3C2=O)cc1 ZINC000103079479 560837625 /nfs/dbraw/zinc/83/76/25/560837625.db2.gz YSVKRYZWYMEBMB-BHDDXSALSA-N 0 3 416.433 3.452 50 10 HGCAHN COc1ccc(CN2CCN(Cc3ccc(OC)c(C)c3C)[C@H](CCO)C2)c(O)c1 ZINC000105607972 569009224 /nfs/dbraw/zinc/00/92/24/569009224.db2.gz CBUPTQRJUFOQDP-OAQYLSRUSA-N 0 3 414.546 3.095 50 10 HGCAHN CN(C)CCOC(=O)CCCN1C(=O)/C(=C/c2ccccc2Cl)SC1=S ZINC000001867365 557293208 /nfs/dbraw/zinc/29/32/08/557293208.db2.gz JWELNXGAOXAPMY-QINSGFPZSA-N 0 3 412.964 3.426 50 10 HGCAHN COc1ccc(N2CCN([C@@H]3CCCN(Cc4ccc5c(c4)OCCO5)C3)CC2)cc1 ZINC000096410086 559110235 /nfs/dbraw/zinc/11/02/35/559110235.db2.gz WMEHIIXJQOAAJL-JOCHJYFZSA-N 0 3 423.557 3.253 50 10 HGCAHN CN(C)c1ccc([C@@H](CNC(=O)c2cc3ccccc3oc2=O)N2CCCC2)cc1 ZINC000005098006 559245158 /nfs/dbraw/zinc/24/51/58/559245158.db2.gz MCQTYQSKQKSXGG-OAQYLSRUSA-N 0 3 405.498 3.426 50 10 HGCAHN COc1ccccc1OCC(=O)NC[C@H](c1ccc2c(c1)CCCN2C)N1CCCC1 ZINC000013008257 569406897 /nfs/dbraw/zinc/40/68/97/569406897.db2.gz FFZVDRPHQDWHTE-JOCHJYFZSA-N 0 3 423.557 3.410 50 10 HGCAHN CCOc1cccc(C[NH+]2CCC(C(=O)N(CCO)Cc3ccccc3)CC2)c1[O-] ZINC000000795492 557082876 /nfs/dbraw/zinc/08/28/76/557082876.db2.gz YNBDQDPSCJCDLD-UHFFFAOYSA-N 0 3 412.530 3.024 50 10 HGCAHN COc1ccc(OCC(=O)NC[C@@H](c2ccc3c(c2)CCN3C)N2CCCCC2)cc1 ZINC000013007846 569406816 /nfs/dbraw/zinc/40/68/16/569406816.db2.gz VHRHXGNRIOEQRF-DEOSSOPVSA-N 0 3 423.557 3.410 50 10 HGCAHN COc1ccc(NC(=O)c2c(C)oc3ccc(O)c(CN4CCN(C)CC4)c32)cc1 ZINC000019794012 569430073 /nfs/dbraw/zinc/43/00/73/569430073.db2.gz UOKBUZASIGPLHL-UHFFFAOYSA-N 0 3 409.486 3.455 50 10 HGCAHN COc1ccccc1OCC(=O)NC[C@@H](c1ccc2c(c1)CCN2C)N1CCCC1 ZINC000008963400 571190575 /nfs/dbraw/zinc/19/05/75/571190575.db2.gz VQXGSYXURBMYOO-NRFANRHFSA-N 0 3 409.530 3.020 50 10 HGCAHN