smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CN(C)c1ccc(CNCc2cn(-c3ccccc3)nc2-c2cccnc2)cc1F ZINC000058474905 850834410 /nfs/dbraw/zinc/83/44/10/850834410.db2.gz XTXJTALTIYWCMG-UHFFFAOYSA-N 0 3 401.489 4.429 20 10 HICDHN COc1ccc(N2CCN(CCCNCc3csc(-c4ccccc4)n3)CC2)cc1 ZINC000237275087 853995155 /nfs/dbraw/zinc/99/51/55/853995155.db2.gz QMHAGISUPRZIHM-UHFFFAOYSA-N 0 3 422.598 4.121 20 10 HICDHN COc1cc(CNCc2c(C)c3ccccc3n2C)cc(OC)c1OCC(F)F ZINC000557499505 943169780 /nfs/dbraw/zinc/16/97/80/943169780.db2.gz JJDHQOZEHKMYPH-UHFFFAOYSA-N 0 3 404.457 4.438 20 10 HICDHN CCOc1ccc(O)c(CN[C@@H](CN2CCCC2=O)c2cccc(C(F)(F)F)c2)c1 ZINC000237087305 853962130 /nfs/dbraw/zinc/96/21/30/853962130.db2.gz YOXGPWWKCKVEFY-IBGZPJMESA-N 0 3 422.447 4.263 20 10 HICDHN COc1cc(OC)c(CN[C@@H]2CCCN(c3ccc(OC(F)F)cc3)C2)c(OC)c1 ZINC000237336886 854008629 /nfs/dbraw/zinc/00/86/29/854008629.db2.gz VZEQYGYPPQXNRX-OAHLLOKOSA-N 0 3 422.472 4.072 20 10 HICDHN CCCN(CC(=O)N[C@H](C)c1ccc(Br)cc1)Cc1ccccc1O ZINC000303094022 854757248 /nfs/dbraw/zinc/75/72/48/854757248.db2.gz FAXBWXNFORJKDT-OAHLLOKOSA-N 0 3 405.336 4.244 20 10 HICDHN CCCN(CC(=O)Nc1c(C#N)c(C)c(C)n1Cc1ccco1)Cc1ccccc1O ZINC000303147084 854784584 /nfs/dbraw/zinc/78/45/84/854784584.db2.gz SBRFEZNIKQEOIK-UHFFFAOYSA-N 0 3 420.513 4.174 20 10 HICDHN CCN(C1CCN(Cc2cc(C(C)(C)C)cc(C(C)(C)C)c2O)CC1)S(C)(=O)=O ZINC000303398974 854907747 /nfs/dbraw/zinc/90/77/47/854907747.db2.gz ZPPPBJREQXBMND-UHFFFAOYSA-N 0 3 424.651 4.233 20 10 HICDHN CC(C)(C)c1cc(O)c(O)c(CN(Cc2ccc(C(=O)NC3CC3)cc2)C2CC2)c1 ZINC000027539004 847317359 /nfs/dbraw/zinc/31/73/59/847317359.db2.gz DFSNNEAPYCGBRO-UHFFFAOYSA-N 0 3 408.542 4.452 20 10 HICDHN CCOC(=O)c1cnn2c1[nH]c(CNC(CC)(CC)c1ccc(Cl)cc1)cc2=O ZINC000110332539 853088232 /nfs/dbraw/zinc/08/82/32/853088232.db2.gz VPEBBIDFAWLUMK-UHFFFAOYSA-N 0 3 416.909 4.070 20 10 HICDHN CC1CCN(c2ccc(CNCc3ccccc3OCC(=O)NCC3CC3)cc2)CC1 ZINC000236735217 853917177 /nfs/dbraw/zinc/91/71/77/853917177.db2.gz SNDOUPZZYGUGPQ-UHFFFAOYSA-N 0 3 421.585 4.118 20 10 HICDHN CCN(CC)c1ccc(CNCc2cn(C)nc2-c2ccc([N+](=O)[O-])cc2)cc1F ZINC000236964002 853943285 /nfs/dbraw/zinc/94/32/85/853943285.db2.gz CXJKQUHSJSEFRG-UHFFFAOYSA-N 0 3 411.481 4.270 20 10 HICDHN COc1ccc(CN[C@H]2CCCN(c3ccc(OC(F)F)cc3)C2)c(OC)c1OC ZINC000237369130 854017031 /nfs/dbraw/zinc/01/70/31/854017031.db2.gz QIPRPIJZRBGQJA-INIZCTEOSA-N 0 3 422.472 4.072 20 10 HICDHN Cc1ccc(-c2n[nH]cc2CNCc2ccc(N3CCOCC3)cc2C(F)(F)F)o1 ZINC000237678047 854074294 /nfs/dbraw/zinc/07/42/94/854074294.db2.gz PKZPPNDQPAWKLV-UHFFFAOYSA-N 0 3 420.435 4.123 20 10 HICDHN COc1ccc(Cl)cc1NC(=O)CC[N@@H+](Cc1ccccc1[O-])C[C@H]1CCCO1 ZINC000303358162 854891172 /nfs/dbraw/zinc/89/11/72/854891172.db2.gz INODTFACLPKQPO-GOSISDBHSA-N 0 3 418.921 4.064 20 10 HICDHN COc1ccc(Cl)cc1NC(=O)CC[N@H+](Cc1ccccc1[O-])C[C@H]1CCCO1 ZINC000303358162 854891175 /nfs/dbraw/zinc/89/11/75/854891175.db2.gz INODTFACLPKQPO-GOSISDBHSA-N 0 3 418.921 4.064 20 10 HICDHN [O-]c1ccccc1C[N@H+](CCc1nc(-c2cccc(Cl)c2)no1)C[C@H]1CCCO1 ZINC000303815617 855218333 /nfs/dbraw/zinc/21/83/33/855218333.db2.gz JCYHICXWNYASEZ-LJQANCHMSA-N 0 3 413.905 4.319 20 10 HICDHN [O-]c1ccccc1C[N@@H+](CCc1nc(-c2cccc(Cl)c2)no1)C[C@H]1CCCO1 ZINC000303815617 855218341 /nfs/dbraw/zinc/21/83/41/855218341.db2.gz JCYHICXWNYASEZ-LJQANCHMSA-N 0 3 413.905 4.319 20 10 HICDHN COc1ccc2ccc([O-])c(C[NH+]3CCC(N(C)C(=O)OC(C)(C)C)CC3)c2c1 ZINC000112566042 853232406 /nfs/dbraw/zinc/23/24/06/853232406.db2.gz QTRGXACSBWNQCF-UHFFFAOYSA-N 0 3 400.519 4.385 20 10 HICDHN CCOc1cc(CNCc2ccc(N3CCOCC3)cc2C(F)(F)F)ccc1OC ZINC000236867055 853931295 /nfs/dbraw/zinc/93/12/95/853931295.db2.gz DTLCGTBLBMLPRP-UHFFFAOYSA-N 0 3 424.463 4.239 20 10 HICDHN CC[C@@H](C)N[C@@H](CNC(=O)c1ccc2c(c1)c(C)c(C)n2CCOC)c1ccco1 ZINC000517255342 924063173 /nfs/dbraw/zinc/06/31/73/924063173.db2.gz FRZIAPVASKDCON-IERDGZPVSA-N 0 3 411.546 4.357 20 10 HICDHN CN(C)c1ccc(CNCc2cn(Cc3ccccc3)nc2-c2cccnc2)cc1F ZINC000058474803 850834731 /nfs/dbraw/zinc/83/47/31/850834731.db2.gz MBKOQTUGVOIKRH-UHFFFAOYSA-N 0 3 415.516 4.488 20 10 HICDHN CCOc1ccccc1Oc1ccc(CNCc2ccc(N3CCOCC3)cc2)cn1 ZINC000048745761 849263035 /nfs/dbraw/zinc/26/30/35/849263035.db2.gz WPTWHCZDXOBLON-UHFFFAOYSA-N 0 3 419.525 4.399 20 10 HICDHN CCOc1cc(CNCc2ccc(N3CCOCC3)cc2)ccc1OCC(F)(F)F ZINC000236866967 853931389 /nfs/dbraw/zinc/93/13/89/853931389.db2.gz BERLTLADSUULCI-UHFFFAOYSA-N 0 3 424.463 4.153 20 10 HICDHN COc1cc(OC)c(OC)cc1CN[C@@H]1CCCN(c2ccc(OC(F)F)cc2)C1 ZINC000237074969 853961047 /nfs/dbraw/zinc/96/10/47/853961047.db2.gz YMEAQWXJVKLHOC-MRXNPFEDSA-N 0 3 422.472 4.072 20 10 HICDHN CCOc1ccc(O)c(CNCc2cccc(C(=O)NCc3ccc(C)cc3)c2)c1 ZINC000237082291 853962207 /nfs/dbraw/zinc/96/22/07/853962207.db2.gz KUXKDPBHNAAFMP-UHFFFAOYSA-N 0 3 404.510 4.319 20 10 HICDHN CCCN(CC(=O)N[C@@H](C)c1ccc(Br)cc1)Cc1ccccc1O ZINC000303094021 854757346 /nfs/dbraw/zinc/75/73/46/854757346.db2.gz FAXBWXNFORJKDT-HNNXBMFYSA-N 0 3 405.336 4.244 20 10 HICDHN CCN1CCN(c2ccc(CNCc3ccc(CSC(F)F)o3)cc2F)CC1 ZINC000237004299 853950546 /nfs/dbraw/zinc/95/05/46/853950546.db2.gz UNDIXTDBYVICJM-UHFFFAOYSA-N 0 3 413.509 4.306 20 10 HICDHN COc1ccc(N2CCC(NCc3csc(-c4cccc([N+](=O)[O-])c4)n3)CC2)cc1 ZINC000237576237 854057566 /nfs/dbraw/zinc/05/75/66/854057566.db2.gz VAIXXARPARJTDG-UHFFFAOYSA-N 0 3 424.526 4.486 20 10 HICDHN C[C@H]1CN(C(=O)c2ccc(CNCc3ccc(N4CCCCC4)cc3)cc2)C[C@H](C)O1 ZINC000237763124 854091955 /nfs/dbraw/zinc/09/19/55/854091955.db2.gz RQVKYJFRADWZEV-SFTDATJTSA-N 0 3 421.585 4.216 20 10 HICDHN CC(C)(C)OC(=O)N1CCC(C[N@@H+](Cc2ccccc2[O-])C[C@@H]2CCCO2)CC1 ZINC000303326980 854873758 /nfs/dbraw/zinc/87/37/58/854873758.db2.gz BWMMNYWLEHADFB-FQEVSTJZSA-N 0 3 404.551 4.020 20 10 HICDHN CC(C)(C)OC(=O)N1CCC(C[N@H+](Cc2ccccc2[O-])C[C@@H]2CCCO2)CC1 ZINC000303326980 854873759 /nfs/dbraw/zinc/87/37/59/854873759.db2.gz BWMMNYWLEHADFB-FQEVSTJZSA-N 0 3 404.551 4.020 20 10 HICDHN COCCn1c(C)c(C)c2cc(C(=O)N[C@@H]3CCN([C@@H](C)c4ccccc4)C3)ccc21 ZINC000483467214 899109029 /nfs/dbraw/zinc/10/90/29/899109029.db2.gz HRBRIQQOISDTGG-NZQKXSOJSA-N 0 3 419.569 4.470 20 10 HICDHN COCCn1c(C)c(C)c2cc(C(=O)NC[C@@H](c3ccc(C)cc3)N(C)C)ccc21 ZINC000486702172 901802692 /nfs/dbraw/zinc/80/26/92/901802692.db2.gz RKMSDLWSOISUBG-DEOSSOPVSA-N 0 3 407.558 4.246 20 10 HICDHN COc1ccc(CNCc2ccc3c(c2)CCCN3C)cc1OCc1cccnc1 ZINC000058477014 850834654 /nfs/dbraw/zinc/83/46/54/850834654.db2.gz KLNRSXQKXRUZPR-UHFFFAOYSA-N 0 3 403.526 4.341 20 10 HICDHN CCN(Cc1ccc(N(C)C)cc1)C(=S)NC1CCN(Cc2ccccc2)CC1 ZINC000063145403 851622235 /nfs/dbraw/zinc/62/22/35/851622235.db2.gz JTEQEJWIRPPNRD-UHFFFAOYSA-N 0 3 410.631 4.114 20 10 HICDHN CCOc1ccc(O)c(CN[C@H](CN2CCCC2=O)c2cccc(C(F)(F)F)c2)c1 ZINC000237091683 853962766 /nfs/dbraw/zinc/96/27/66/853962766.db2.gz YOXGPWWKCKVEFY-LJQANCHMSA-N 0 3 422.447 4.263 20 10 HICDHN COc1c(C)cc(CNCc2ccc(N3CCOCC3)cc2C(F)(F)F)cc1C ZINC000237190771 853978463 /nfs/dbraw/zinc/97/84/63/853978463.db2.gz YUDSQTBEFBCYJU-UHFFFAOYSA-N 0 3 408.464 4.457 20 10 HICDHN Cc1cc(C(=O)NCCCN2CCc3ccccc3C2)c(C)n1-c1ccc(C#N)cc1 ZINC000303159544 854792216 /nfs/dbraw/zinc/79/22/16/854792216.db2.gz GULFBPFDSPNAPY-UHFFFAOYSA-N 0 3 412.537 4.144 20 10 HICDHN CCS(=O)(=O)N(C)C1CCN(Cc2cc(C(C)(C)C)cc(C(C)(C)C)c2O)CC1 ZINC000303375490 854897918 /nfs/dbraw/zinc/89/79/18/854897918.db2.gz UMQUYMWORLKFND-UHFFFAOYSA-N 0 3 424.651 4.233 20 10 HICDHN CCN(CC)c1ccc(CNC(=O)NC[C@@H](c2ccc(OC)cc2)N2CCCC2)cc1 ZINC000195559786 853683830 /nfs/dbraw/zinc/68/38/30/853683830.db2.gz KSHCQFHPTACWKJ-DEOSSOPVSA-N 0 3 424.589 4.178 20 10 HICDHN COc1cc(OC)c(CN[C@H]2CCCN(c3ccc(OC(F)F)cc3)C2)c(OC)c1 ZINC000237337577 854009301 /nfs/dbraw/zinc/00/93/01/854009301.db2.gz VZEQYGYPPQXNRX-HNNXBMFYSA-N 0 3 422.472 4.072 20 10 HICDHN Oc1cc2c(cc1CN[C@@H](Cn1cnc3ccccc31)c1ccc(F)cc1)OCO2 ZINC000238136697 854146609 /nfs/dbraw/zinc/14/66/09/854146609.db2.gz NSLDPIIUFJROOE-IBGZPJMESA-N 0 3 405.429 4.141 20 10 HICDHN [O-]c1ccccc1C[N@H+](CCc1nc(-c2cccc(Cl)c2)no1)C[C@@H]1CCCO1 ZINC000303815616 855217826 /nfs/dbraw/zinc/21/78/26/855217826.db2.gz JCYHICXWNYASEZ-IBGZPJMESA-N 0 3 413.905 4.319 20 10 HICDHN [O-]c1ccccc1C[N@@H+](CCc1nc(-c2cccc(Cl)c2)no1)C[C@@H]1CCCO1 ZINC000303815616 855217828 /nfs/dbraw/zinc/21/78/28/855217828.db2.gz JCYHICXWNYASEZ-IBGZPJMESA-N 0 3 413.905 4.319 20 10 HICDHN CCOc1cc(CNCc2c(C)c3ccccc3n2C)ccc1O[C@H](C)C(=O)N(C)C ZINC000475197596 890067189 /nfs/dbraw/zinc/06/71/89/890067189.db2.gz UFOBCISWGBKCKQ-GOSISDBHSA-N 0 3 423.557 4.031 20 10 HICDHN COCCn1c(C)c(C)c2cc(C(=O)N(Cc3ccco3)C3CCN(C)CC3)ccc21 ZINC000482575422 898170510 /nfs/dbraw/zinc/17/05/10/898170510.db2.gz BVIFYTVRKPRMQW-UHFFFAOYSA-N 0 3 423.557 4.234 20 10 HICDHN CC(C)N1CCc2c(c3ccccc3n2Cc2nc(-c3ccn4cncc4c3)no2)C1 ZINC000564277420 945489766 /nfs/dbraw/zinc/48/97/66/945489766.db2.gz QNBRFRGVZYVYCS-UHFFFAOYSA-N 0 3 412.497 4.154 20 10 HICDHN c1ccc2nc(N3CCCCC3)c(CNCc3ccc(N4CCOCC4)cc3)cc2c1 ZINC000236615565 853902407 /nfs/dbraw/zinc/90/24/07/853902407.db2.gz JIZIDDUCZYOBFS-UHFFFAOYSA-N 0 3 416.569 4.352 20 10 HICDHN O=C(NCc1ccco1)c1cccc(CNCc2ccc(N3CCCCC3)cc2)c1 ZINC000238042460 854136691 /nfs/dbraw/zinc/13/66/91/854136691.db2.gz YRUVVNJXNGGECV-UHFFFAOYSA-N 0 3 403.526 4.490 20 10 HICDHN CC1CCN([C@@H](CNC(=O)N(C)Cc2ccc(N(C)C)cc2)c2cccs2)CC1 ZINC000302902270 854672955 /nfs/dbraw/zinc/67/29/55/854672955.db2.gz SZJHOPOCYDZQSI-NRFANRHFSA-N 0 3 414.619 4.429 20 10 HICDHN COCCn1c(C)c(C)c2cc(C(=O)N(CCN(C)C)Cc3cccs3)ccc21 ZINC000438471173 863890789 /nfs/dbraw/zinc/89/07/89/863890789.db2.gz RRVZWBJWAQUNKZ-UHFFFAOYSA-N 0 3 413.587 4.170 20 10 HICDHN O=C(C1CC[NH+](Cc2c([O-])ccc3cc(Br)ccc32)CC1)N1CCCC1 ZINC000028708767 847451174 /nfs/dbraw/zinc/45/11/74/847451174.db2.gz DCYFRFPCEUUJIY-UHFFFAOYSA-N 0 3 417.347 4.142 20 10 HICDHN COc1c(Br)cc(C[NH2+]Cc2ccccc2[O-])cc1Br ZINC000134236230 853371781 /nfs/dbraw/zinc/37/17/81/853371781.db2.gz YOTSKXMCZCZKCK-UHFFFAOYSA-N 0 3 401.098 4.216 20 10 HICDHN CC(C)c1ccc(CNCc2ccc(N3CCN(c4ncccn4)CC3)c(F)c2)cc1 ZINC000139816824 853422507 /nfs/dbraw/zinc/42/25/07/853422507.db2.gz LHURAHSZTFCNFV-UHFFFAOYSA-N 0 3 419.548 4.356 20 10 HICDHN COc1cc(CNCc2ccc(N3CCOCC3)cc2)ccc1OCc1cccs1 ZINC000237252241 853991224 /nfs/dbraw/zinc/99/12/24/853991224.db2.gz ZOVCJXAPCXTIDU-UHFFFAOYSA-N 0 3 424.566 4.462 20 10 HICDHN Cc1c2ccccc2n(C)c1CNc1ccc(C(=O)N(C)[C@H]2CCCN(C)C2)cc1 ZINC000490041494 903738484 /nfs/dbraw/zinc/73/84/84/903738484.db2.gz SAWWZCLEXXRMFT-NRFANRHFSA-N 0 3 404.558 4.265 20 10 HICDHN OCC1CCN(c2ccc(CNCc3ccccc3OCc3cccnc3)cc2)CC1 ZINC000140170102 853436572 /nfs/dbraw/zinc/43/65/72/853436572.db2.gz KNFZWJXBYYJEHI-UHFFFAOYSA-N 0 3 417.553 4.159 20 10 HICDHN Cc1cc(O)c(CN[C@H](CN2CCCC2=O)c2cccc(C(F)(F)F)c2)cc1C ZINC000237864225 854110835 /nfs/dbraw/zinc/11/08/35/854110835.db2.gz WKJZZJNNYBEKPV-LJQANCHMSA-N 0 3 406.448 4.481 20 10 HICDHN FC(F)Oc1ccc(CNCc2ccc(N3CCOCC3)cc2C(F)(F)F)cc1 ZINC000237883721 854114599 /nfs/dbraw/zinc/11/45/99/854114599.db2.gz RRXDLJQJPKJJHE-UHFFFAOYSA-N 0 3 416.390 4.433 20 10 HICDHN CCN(CC)c1ccc(CN[C@@H](C)c2ccc(S(=O)(=O)N(CC)CC)cc2)cc1 ZINC000026310992 847122880 /nfs/dbraw/zinc/12/28/80/847122880.db2.gz MTNHLPXMSMIJKG-IBGZPJMESA-N 0 3 417.619 4.414 20 10 HICDHN FC(F)(F)c1cc(N2CCOCC2)ccc1CNCc1ccc(-n2ccnc2)cc1 ZINC000048745169 849261946 /nfs/dbraw/zinc/26/19/46/849261946.db2.gz WKTPSRGVZBKUTF-UHFFFAOYSA-N 0 3 416.447 4.018 20 10 HICDHN CCOc1cc(CNCc2c(C)c3ccccc3n2C)ccc1O[C@@H](C)C(=O)N(C)C ZINC000475197599 890066259 /nfs/dbraw/zinc/06/62/59/890066259.db2.gz UFOBCISWGBKCKQ-SFHVURJKSA-N 0 3 423.557 4.031 20 10 HICDHN COc1ccc(N2CCN(CCCNCc3nc(-c4ccccc4)cs3)CC2)cc1 ZINC000237275916 853996295 /nfs/dbraw/zinc/99/62/95/853996295.db2.gz BUZRBRGFPXDFNW-UHFFFAOYSA-N 0 3 422.598 4.121 20 10 HICDHN CC(C)N1CCc2c(c3ccccc3n2Cc2nc(-c3ccc4[nH]cnc4c3)no2)C1 ZINC000554807807 942251201 /nfs/dbraw/zinc/25/12/01/942251201.db2.gz RYENENDYDRDDDV-UHFFFAOYSA-N 0 3 412.497 4.382 20 10 HICDHN COC(=O)c1cc2ccccc2c(C[NH+]2CCC(C(=O)Nc3ccccc3)CC2)c1[O-] ZINC000008190863 845487760 /nfs/dbraw/zinc/48/77/60/845487760.db2.gz HHUKMGCMRIUOPD-UHFFFAOYSA-N 0 3 418.493 4.183 20 10 HICDHN FC(F)(F)c1cc(N2CCOCC2)ccc1CNCc1c[nH]nc1-c1ccccc1 ZINC000048745171 849261677 /nfs/dbraw/zinc/26/16/77/849261677.db2.gz MYRJXTDHKOJASN-UHFFFAOYSA-N 0 3 416.447 4.222 20 10 HICDHN COc1ccc2ccc([O-])c(C[N@@H+]3CCC[C@H](CNC(=O)OC(C)(C)C)C3)c2c1 ZINC000139963202 853427813 /nfs/dbraw/zinc/42/78/13/853427813.db2.gz JLMYQFBFACETGU-MRXNPFEDSA-N 0 3 400.519 4.291 20 10 HICDHN COc1ccc2ccc([O-])c(C[N@H+]3CCC[C@H](CNC(=O)OC(C)(C)C)C3)c2c1 ZINC000139963202 853427825 /nfs/dbraw/zinc/42/78/25/853427825.db2.gz JLMYQFBFACETGU-MRXNPFEDSA-N 0 3 400.519 4.291 20 10 HICDHN Cc1c2ccccc2n(C)c1CNC(=O)N(CCN(C)C)Cc1ccc(F)cc1F ZINC000472218028 887020757 /nfs/dbraw/zinc/02/07/57/887020757.db2.gz BBGUQLYCZCBCAC-UHFFFAOYSA-N 0 3 414.500 4.038 20 10 HICDHN COCCn1c(C)c(C)c2cc(C(=O)NC[C@@H](C)N(C)Cc3ccccc3)ccc21 ZINC000517657879 926765474 /nfs/dbraw/zinc/76/54/74/926765474.db2.gz XEQUPGGXVNSKHE-GOSISDBHSA-N 0 3 407.558 4.155 20 10 HICDHN CCN(CC)c1ccc(CNC(=O)NC[C@H](c2cccs2)N2CCCC2)cc1 ZINC000195560839 853683610 /nfs/dbraw/zinc/68/36/10/853683610.db2.gz GXKWUXTWQOEZDE-HXUWFJFHSA-N 0 3 400.592 4.231 20 10 HICDHN CCN(CC)c1ccc(CNC(=O)NC[C@H](c2ccc(OC)cc2)N2CCCC2)cc1 ZINC000195559787 853683707 /nfs/dbraw/zinc/68/37/07/853683707.db2.gz KSHCQFHPTACWKJ-XMMPIXPASA-N 0 3 424.589 4.178 20 10 HICDHN COc1ccc(CN[C@@H]2CCCN(c3ccc(OC(F)F)cc3)C2)c(OC)c1OC ZINC000237325402 854006813 /nfs/dbraw/zinc/00/68/13/854006813.db2.gz QIPRPIJZRBGQJA-MRXNPFEDSA-N 0 3 422.472 4.072 20 10 HICDHN N#Cc1ccccc1COc1cccc(CNCc2ccc(N3CCOCC3)cc2)c1 ZINC000237838958 854106381 /nfs/dbraw/zinc/10/63/81/854106381.db2.gz VTOZFIBTJWCZGY-UHFFFAOYSA-N 0 3 413.521 4.264 20 10 HICDHN O=C(NCc1ccco1)c1cccc(CN(Cc2ccccc2O)C[C@@H]2CCCO2)c1 ZINC000303459856 854960031 /nfs/dbraw/zinc/96/00/31/854960031.db2.gz LCEVCMLYQGOTEU-QHCPKHFHSA-N 0 3 420.509 4.096 20 10 HICDHN Cc1c2ccccc2n(C)c1CNCc1cn(C)nc1-c1ccc2c(c1)OCCCO2 ZINC000475199335 890068460 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CCOc1ccc(Oc2cc(CNCc3ccc(N4CCOCC4)cc3)ccn2)cc1 ZINC000048777879 849266094 /nfs/dbraw/zinc/26/60/94/849266094.db2.gz KTUOSACSFUMVOL-UHFFFAOYSA-N 0 3 419.525 4.399 20 10 HICDHN COc1cc(CNCc2ccc(N(C)C)c(F)c2)ccc1OCc1c(C)noc1C ZINC000058474989 850834611 /nfs/dbraw/zinc/83/46/11/850834611.db2.gz NEQLETOWUQUQEH-UHFFFAOYSA-N 0 3 413.493 4.374 20 10 HICDHN COc1ccc(CNCc2ccc(N3CCOCC3)cc2)cc1OCc1ccccc1 ZINC000139991160 853429524 /nfs/dbraw/zinc/42/95/24/853429524.db2.gz LFXFSSMTGBBHPA-UHFFFAOYSA-N 0 3 418.537 4.401 20 10 HICDHN CC(C)(C)OC(=O)N1CCC(C[N@@H+](Cc2ccccc2[O-])C[C@H]2CCCO2)CC1 ZINC000303326983 854873666 /nfs/dbraw/zinc/87/36/66/854873666.db2.gz BWMMNYWLEHADFB-HXUWFJFHSA-N 0 3 404.551 4.020 20 10 HICDHN CC(C)(C)OC(=O)N1CCC(C[N@H+](Cc2ccccc2[O-])C[C@H]2CCCO2)CC1 ZINC000303326983 854873671 /nfs/dbraw/zinc/87/36/71/854873671.db2.gz BWMMNYWLEHADFB-HXUWFJFHSA-N 0 3 404.551 4.020 20 10 HICDHN COCCn1c(C)c(C)c2cc(C(=O)N[C@H]3CCN([C@H](C)c4ccccc4)C3)ccc21 ZINC000483467215 899108294 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/nfs/dbraw/zinc/05/21/96/854052196.db2.gz IFZCFTFQEFOVCX-UHFFFAOYSA-N 0 3 420.532 4.154 20 10 HICDHN Cc1[nH]nc2cc(NC(=O)Cn3c4ccccc4c4c3CCN(C(C)C)C4)ccc12 ZINC000444352751 868781306 /nfs/dbraw/zinc/78/13/06/868781306.db2.gz PWYJKCUEASHVHX-UHFFFAOYSA-N 0 3 401.514 4.231 20 10 HICDHN COCCn1c(C)c(C)c2cc(C(=O)N(CCN(C)C)Cc3ccc(C)o3)ccc21 ZINC000486116280 901302471 /nfs/dbraw/zinc/30/24/71/901302471.db2.gz DRFHBBZPFWAPTE-UHFFFAOYSA-N 0 3 411.546 4.010 20 10 HICDHN CC[C@@H](C)N[C@H](CNC(=O)c1ccc2c(c1)c(C)c(C)n2CCOC)c1ccco1 ZINC000517255343 924062534 /nfs/dbraw/zinc/06/25/34/924062534.db2.gz FRZIAPVASKDCON-IIBYNOLFSA-N 0 3 411.546 4.357 20 10 HICDHN CC[C@H](C)N[C@H](CNC(=O)c1ccc2c(c1)c(C)c(C)n2CCOC)c1ccco1 ZINC000517255341 924063069 /nfs/dbraw/zinc/06/30/69/924063069.db2.gz FRZIAPVASKDCON-HRAATJIYSA-N 0 3 411.546 4.357 20 10 HICDHN CN(C)c1ccc(CNCc2cn(-c3ccccc3)nc2-c2ccncc2)cc1F ZINC000058474794 850834461 /nfs/dbraw/zinc/83/44/61/850834461.db2.gz CPSUTHUJPRGOEH-UHFFFAOYSA-N 0 3 401.489 4.429 20 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/nfs/dbraw/zinc/20/60/09/890206009.db2.gz RRIHVZTXQXGRKN-QHCPKHFHSA-N 0 3 419.569 4.251 20 10 HICDHN COCCn1c(C)c(C)c2cc(C(=O)NC[C@H](c3ccccc3)N3CCCC3)ccc21 ZINC000484958678 900323491 /nfs/dbraw/zinc/32/34/91/900323491.db2.gz KZNOBOKJUMACSB-RUZDIDTESA-N 0 3 419.569 4.471 20 10 HICDHN COc1cc(CNCc2ccc3c(c2)CCCN3C)ccc1OCc1ccncc1 ZINC000058476997 850834587 /nfs/dbraw/zinc/83/45/87/850834587.db2.gz VFENKLOJDHFADU-UHFFFAOYSA-N 0 3 403.526 4.341 20 10 HICDHN CCN(CC)c1ccc(CNC(=O)NC[C@@H](c2cccs2)N2CCCC2)cc1 ZINC000195560836 853683850 /nfs/dbraw/zinc/68/38/50/853683850.db2.gz GXKWUXTWQOEZDE-FQEVSTJZSA-N 0 3 400.592 4.231 20 10 HICDHN CCOc1cccc(CNCc2cccc(C(=O)NCc3ccc(C)cc3)c2)c1O ZINC000236917269 853937042 /nfs/dbraw/zinc/93/70/42/853937042.db2.gz DIDUQVBCWRXICU-UHFFFAOYSA-N 0 3 404.510 4.319 20 10 HICDHN CCN(CC)c1ccc(CNCc2ccc(C(=O)N3C[C@H](C)O[C@@H](C)C3)cc2)cc1 ZINC000236965560 853942999 /nfs/dbraw/zinc/94/29/99/853942999.db2.gz FKYWQJLZNIKNCX-PMACEKPBSA-N 0 3 409.574 4.072 20 10 HICDHN C[C@@H]1CN(C(=O)c2ccc(CNCc3ccc(N4CCCCC4)cc3)cc2)C[C@@H](C)O1 ZINC000237559221 854054628 /nfs/dbraw/zinc/05/46/28/854054628.db2.gz RQVKYJFRADWZEV-NHCUHLMSSA-N 0 3 421.585 4.216 20 10 HICDHN FC(F)(F)c1cc(N2CCOCC2)ccc1CNCc1c[nH]nc1-c1cccs1 ZINC000237828553 854104617 /nfs/dbraw/zinc/10/46/17/854104617.db2.gz VEXAGPVNDFHXGO-UHFFFAOYSA-N 0 3 422.476 4.283 20 10 HICDHN COCCn1c(C)c(C)c2cc(C(=O)NC[C@@H](c3ccccc3)N3CCCC3)ccc21 ZINC000484958679 900323151 /nfs/dbraw/zinc/32/31/51/900323151.db2.gz KZNOBOKJUMACSB-VWLOTQADSA-N 0 3 419.569 4.471 20 10 HICDHN Cc1c2ccccc2n(C)c1CNc1ccc(C(=O)N(C)[C@@H]2CCCN(C)C2)cc1 ZINC000490041497 903738186 /nfs/dbraw/zinc/73/81/86/903738186.db2.gz SAWWZCLEXXRMFT-OAQYLSRUSA-N 0 3 404.558 4.265 20 10 HICDHN O=C(Nc1cccc(CNCc2ccc(N3CCOCC3)cc2)c1)c1ccc(F)cc1 ZINC000048781045 849267477 /nfs/dbraw/zinc/26/74/77/849267477.db2.gz KIWCAJOJWCMLRR-UHFFFAOYSA-N 0 3 419.500 4.204 20 10 HICDHN Cc1cc(C(=O)NC[C@H](c2ccc(C)cc2)N2CCCC2)c(C)n1-c1ccccn1 ZINC000303076446 854749731 /nfs/dbraw/zinc/74/97/31/854749731.db2.gz ZJLYBVKQAWMDCH-HSZRJFAPSA-N 0 3 402.542 4.364 20 10 HICDHN COCCn1c(C)c(C)c2cc(C(=O)N[C@@H]3CCN([C@H](C)c4ccccc4)C3)ccc21 ZINC000483467207 899108991 /nfs/dbraw/zinc/10/89/91/899108991.db2.gz HRBRIQQOISDTGG-NFBKMPQASA-N 0 3 419.569 4.470 20 10 HICDHN CCN(CC)c1ccc(CN[C@H](C)c2ccc(S(=O)(=O)N(CC)CC)cc2)cc1 ZINC000026310996 847122987 /nfs/dbraw/zinc/12/29/87/847122987.db2.gz MTNHLPXMSMIJKG-LJQANCHMSA-N 0 3 417.619 4.414 20 10 HICDHN O=C(Nc1cccc(CNCc2ccc(N3CCOCC3)cc2)c1)c1cccc(F)c1 ZINC000048781455 849267035 /nfs/dbraw/zinc/26/70/35/849267035.db2.gz UTPASMTYHWQDOV-UHFFFAOYSA-N 0 3 419.500 4.204 20 10 HICDHN CCC[N@H+](CCC(=O)Nc1c(C)nn(-c2ccccc2)c1C)Cc1ccccc1[O-] ZINC000110990046 853181167 /nfs/dbraw/zinc/18/11/67/853181167.db2.gz OYLWTOLJCLBZCB-UHFFFAOYSA-N 0 3 406.530 4.436 20 10 HICDHN CCC[N@@H+](CCC(=O)Nc1c(C)nn(-c2ccccc2)c1C)Cc1ccccc1[O-] ZINC000110990046 853181173 /nfs/dbraw/zinc/18/11/73/853181173.db2.gz OYLWTOLJCLBZCB-UHFFFAOYSA-N 0 3 406.530 4.436 20 10 HICDHN C[C@@H]1CN(C(=O)c2ccc(CNCc3ccc(N4CCCCC4)cc3)cc2)C[C@H](C)O1 ZINC000237763092 854091742 /nfs/dbraw/zinc/09/17/42/854091742.db2.gz RQVKYJFRADWZEV-OYRHEFFESA-N 0 3 421.585 4.216 20 10 HICDHN O=C(c1cccc(CN(Cc2ccccc2O)C[C@H]2CCCO2)c1)N1CCCCC1 ZINC000303394572 854906689 /nfs/dbraw/zinc/90/66/89/854906689.db2.gz QISVKZLODVLNLW-HSZRJFAPSA-N 0 3 408.542 4.200 20 10 HICDHN COc1ccc(N2CCCN(Cc3cc(=O)oc4cc5c(cc34)CCC5)CC2)cc1 ZINC000097494615 852619281 /nfs/dbraw/zinc/61/92/81/852619281.db2.gz JZIFBHUNFRIJIA-UHFFFAOYSA-N 0 3 404.510 4.003 20 10 HICDHN C[C@@H](c1ccccc1)N(Cc1cccc(S(=O)(=O)N(C)C)c1)Cc1ccccc1O ZINC000216483327 853854580 /nfs/dbraw/zinc/85/45/80/853854580.db2.gz YYHPDLKNAVXPJV-IBGZPJMESA-N 0 3 424.566 4.406 20 10 HICDHN COCCn1c(C)c(C)c2cc(C(=O)NCCCN3CCc4ccccc4C3)ccc21 ZINC000303177512 854802836 /nfs/dbraw/zinc/80/28/36/854802836.db2.gz JVFGOMCTKVKABU-UHFFFAOYSA-N 0 3 419.569 4.083 20 10 HICDHN CC(C)(C)c1nn(-c2ccccc2)cc1CNCc1ccc(N2CCOCC2)cc1 ZINC000236655617 853908021 /nfs/dbraw/zinc/90/80/21/853908021.db2.gz HADIROWYXITHIT-UHFFFAOYSA-N 0 3 404.558 4.296 20 10 HICDHN CCOc1cccc(CN[C@H](CN2CCCC2=O)c2cccc(C(F)(F)F)c2)c1O ZINC000236932281 853939517 /nfs/dbraw/zinc/93/95/17/853939517.db2.gz LTXUHHFQDHMJBQ-GOSISDBHSA-N 0 3 422.447 4.263 20 10 HICDHN C[C@H](NCc1cc2c(cc1O)OCO2)c1cccc(NC(=O)Cc2ccccc2F)c1 ZINC000237535492 854051204 /nfs/dbraw/zinc/05/12/04/854051204.db2.gz UIHSNUYWRCZQNN-HNNXBMFYSA-N 0 3 422.456 4.292 20 10 HICDHN O=C(c1cccc(CN(Cc2ccccc2O)C[C@@H]2CCCO2)c1)N1CCCCC1 ZINC000303394575 854906874 /nfs/dbraw/zinc/90/68/74/854906874.db2.gz QISVKZLODVLNLW-QHCPKHFHSA-N 0 3 408.542 4.200 20 10 HICDHN COCCn1c(C)c(C)c2cc(C(=O)N[C@H]3CCN([C@@H](C)c4ccccc4)C3)ccc21 ZINC000483467216 899108708 /nfs/dbraw/zinc/10/87/08/899108708.db2.gz HRBRIQQOISDTGG-REWPJTCUSA-N 0 3 419.569 4.470 20 10 HICDHN