smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1ccc(N2CCN(C[C@H](O)CN(C)[C@H](C)CO)CC2)cc1 ZINC000754069984 579412304 /nfs/dbraw/zinc/41/23/04/579412304.db2.gz JDNCHUUCSADBJS-NVXWUHKLSA-N 0 3 337.464 0.491 20 10 ECCDHN CC(C)[N@H+](C)CCNC(=O)c1cc(NS(C)(=O)=O)ccc1[O-] ZINC000726195382 578139129 /nfs/dbraw/zinc/13/91/29/578139129.db2.gz XRGIKYKLRHMZQL-UHFFFAOYSA-N 0 3 329.422 0.834 20 10 ECCDHN CC(C)[N@@H+](C)CCNC(=O)c1cc(NS(C)(=O)=O)ccc1[O-] ZINC000726195382 578139130 /nfs/dbraw/zinc/13/91/30/578139130.db2.gz XRGIKYKLRHMZQL-UHFFFAOYSA-N 0 3 329.422 0.834 20 10 ECCDHN C[N@@H+]1CCC[C@@H](CNC(=O)c2cc(NS(C)(=O)=O)ccc2[O-])C1 ZINC000731058360 578310333 /nfs/dbraw/zinc/31/03/33/578310333.db2.gz UZMMAXDPERZBBS-NSHDSACASA-N 0 3 341.433 0.835 20 10 ECCDHN C[N@H+]1CCC[C@@H](CNC(=O)c2cc(NS(C)(=O)=O)ccc2[O-])C1 ZINC000731058360 578310334 /nfs/dbraw/zinc/31/03/34/578310334.db2.gz UZMMAXDPERZBBS-NSHDSACASA-N 0 3 341.433 0.835 20 10 ECCDHN CCOC(=O)c1cnn2c1[nH]c(CN(CCO)CC1CC1)cc2=O ZINC000731847189 578315746 /nfs/dbraw/zinc/31/57/46/578315746.db2.gz SXANTHFTJRNFJD-UHFFFAOYSA-N 0 3 334.376 0.816 20 10 ECCDHN COC(=O)CNC(=O)CCN[C@@H](C)c1ccc(N2CCOCC2)cc1 ZINC000775258408 579264797 /nfs/dbraw/zinc/26/47/97/579264797.db2.gz ZPZREZJVRWLHDE-AWEZNQCLSA-N 0 3 349.431 0.853 20 10 ECCDHN COCCN(CC(=O)N(C)C)Cc1ccc(N2CCN(C)CC2)cc1 ZINC000775656342 579269607 /nfs/dbraw/zinc/26/96/07/579269607.db2.gz FATSRMLHBUIENQ-UHFFFAOYSA-N 0 3 348.491 0.975 20 10 ECCDHN COCCNCCNC(=O)C(=O)NCc1ccc(N2CCCC2)cc1 ZINC000842212447 589021320 /nfs/dbraw/zinc/02/13/20/589021320.db2.gz GPKKXASQZGDIJI-UHFFFAOYSA-N 0 3 348.447 0.255 20 10 ECCDHN CN(C)CCNC(=O)NCc1ccc(N2CCC(C(N)=O)CC2)cc1 ZINC000891087035 586079908 /nfs/dbraw/zinc/07/99/08/586079908.db2.gz JQNKMUPYROWSFD-UHFFFAOYSA-N 0 3 347.463 0.749 20 10 ECCDHN CN(C)c1ccc([C@H](CNC(=O)[C@@H]2CCC(=O)NC2)N(C)C)cc1 ZINC000891255947 586156795 /nfs/dbraw/zinc/15/67/95/586156795.db2.gz SZUZKOZBQIUVOV-ZBFHGGJFSA-N 0 3 332.448 0.998 20 10 ECCDHN COc1ccc(C[NH2+]C[C@@]2(OCCO)CCOC2)c([O-])c1OC ZINC000895338341 586177413 /nfs/dbraw/zinc/17/74/13/586177413.db2.gz QJLMNTOGNWSGPB-INIZCTEOSA-N 0 3 327.377 0.667 20 10 ECCDHN CN(C)C(=O)CNC(=O)NC[C@@H](c1ccc(N(C)C)cc1)N(C)C ZINC000891577041 586179028 /nfs/dbraw/zinc/17/90/28/586179028.db2.gz QHJSSSMBOXPENL-HNNXBMFYSA-N 0 3 335.452 0.743 20 10 ECCDHN COc1ccc(CN2CCC(C(=O)NCCO)CC2)c(O)c1OC ZINC000891615573 586182153 /nfs/dbraw/zinc/18/21/53/586182153.db2.gz XEQQJBFONOAMKG-UHFFFAOYSA-N 0 3 338.404 0.730 20 10 ECCDHN COC(=O)[C@@]1(O)CCN(Cc2ccc(N3CCC(O)CC3)cc2)C1 ZINC000895702783 586199452 /nfs/dbraw/zinc/19/94/52/586199452.db2.gz VLWYNSDOQGHNTB-GOSISDBHSA-N 0 3 334.416 0.758 20 10 ECCDHN CN(C)c1ccc([C@@H](N)CNS(=O)(=O)C[C@@H]2CCCO2)cc1 ZINC000842784425 589036247 /nfs/dbraw/zinc/03/62/47/589036247.db2.gz JOKXDRQAWXNWQN-GJZGRUSLSA-N 0 3 327.450 0.851 20 10 ECCDHN COC(=O)[C@H]1CN(C)CCN(Cc2ccc(OC)c(OC)c2O)C1 ZINC000894896160 586418005 /nfs/dbraw/zinc/41/80/05/586418005.db2.gz JFXSQWJTOUMHOF-ZDUSSCGKSA-N 0 3 338.404 0.946 20 10 ECCDHN COc1c([O-])c(CN2CC[C@H](N3CC[NH2+]CC3)C2)ccc1[N+](=O)[O-] ZINC000843121177 589051444 /nfs/dbraw/zinc/05/14/44/589051444.db2.gz GEBKQULYQJUWMU-ZDUSSCGKSA-N 0 3 336.392 0.789 20 10 ECCDHN CC(=O)N1CSC[C@H]1C(=O)NC[C@@H](N)c1ccc(N(C)C)cc1 ZINC000843299921 589060254 /nfs/dbraw/zinc/06/02/54/589060254.db2.gz ZPUVXPQPBWJXKG-CABCVRRESA-N 0 3 336.461 0.790 20 10 ECCDHN COC(=O)[C@H]1C[C@@H](O)CN(Cc2ccc(N3CCN(C)CC3)cc2)C1 ZINC000843433639 589066996 /nfs/dbraw/zinc/06/69/96/589066996.db2.gz BQAZSXZXTIFJDP-FUHWJXTLSA-N 0 3 347.459 0.794 20 10 ECCDHN NC(=O)[C@H]1CCCN(c2ccc(CNC[C@@H](O)C3(O)CCC3)cc2)C1 ZINC000905059568 586868395 /nfs/dbraw/zinc/86/83/95/586868395.db2.gz OGXUVQCNMFBGBS-DOTOQJQBSA-N 0 3 347.459 0.754 20 10 ECCDHN COc1ccc(N2CCN(C[C@H](O)CNC[C@H]3CCN3C)CC2)cc1 ZINC000905547412 586898844 /nfs/dbraw/zinc/89/88/44/586898844.db2.gz WPCLXBDJMXDIEU-QZTJIDSGSA-N 0 3 348.491 0.472 20 10 ECCDHN COCCNCC(=O)NCc1ccc(N2CCN(C(C)=O)CC2)cc1 ZINC000832172803 588471523 /nfs/dbraw/zinc/47/15/23/588471523.db2.gz KBAUPFJMMHDDDA-UHFFFAOYSA-N 0 3 348.447 0.207 20 10 ECCDHN C[C@H](NC(=O)C1=NO[C@H](CN)C1)c1ccc(N2CCOCC2)cc1 ZINC000852862465 589519059 /nfs/dbraw/zinc/51/90/59/589519059.db2.gz FTGXVCZORPZVSV-WFASDCNBSA-N 0 3 332.404 0.804 20 10 ECCDHN COc1ccc(N2CC[C@@H](NC(=O)[C@H]3CN4CCN3CCC4)C2)cc1 ZINC000855233570 589623598 /nfs/dbraw/zinc/62/35/98/589623598.db2.gz ILOBGQNRWATSBJ-CRAIPNDOSA-N 0 3 344.459 0.780 20 10 ECCDHN CN(C)CCN(CC(=O)N(C)C)C(=O)/C=C\c1ccc(O)c(O)c1 ZINC000855695500 589642231 /nfs/dbraw/zinc/64/22/31/589642231.db2.gz OALDXSPCRUARGZ-VURMDHGXSA-N 0 3 335.404 0.589 20 10 ECCDHN CCC[N@@H+]1CC[C@H](NC(=O)c2cc(NS(C)(=O)=O)ccc2[O-])C1 ZINC000856073370 589653775 /nfs/dbraw/zinc/65/37/75/589653775.db2.gz OHORSKTXLGSJAL-LBPRGKRZSA-N 0 3 341.433 0.978 20 10 ECCDHN CCC[N@H+]1CC[C@H](NC(=O)c2cc(NS(C)(=O)=O)ccc2[O-])C1 ZINC000856073370 589653776 /nfs/dbraw/zinc/65/37/76/589653776.db2.gz OHORSKTXLGSJAL-LBPRGKRZSA-N 0 3 341.433 0.978 20 10 ECCDHN CN(C)CCn1cc(NC(=O)C(=O)N(C)Cc2ccccc2O)cn1 ZINC000125958599 590377272 /nfs/dbraw/zinc/37/72/72/590377272.db2.gz FPRZGICPWCQQRJ-UHFFFAOYSA-N 0 3 345.403 0.747 20 10 ECCDHN CN(C)[C@@H](CNC=C1C(=O)N(C)C(=O)N(C)C1=O)c1cccc(F)c1 ZINC000029006161 436195346 /nfs/dbraw/zinc/19/53/46/436195346.db2.gz KDYODBMRZUYEGQ-AWEZNQCLSA-N 0 3 348.378 0.952 20 10 ECCDHN C[C@H](CC[NH+](C)C)NC(=O)c1cc(NS(C)(=O)=O)ccc1[O-] ZINC000267209712 437306012 /nfs/dbraw/zinc/30/60/12/437306012.db2.gz MROWCNHHPNGFPL-SNVBAGLBSA-N 0 3 329.422 0.834 20 10 ECCDHN O=C(NCc1ccc(N2CCNCC2)c(F)c1)[C@@H]1CC(F)(F)CN1 ZINC000368650032 438360895 /nfs/dbraw/zinc/36/08/95/438360895.db2.gz MQUTVMHWJGOVAG-ZDUSSCGKSA-N 0 3 342.365 0.849 20 10 ECCDHN COc1ccc(N2CCN(C[C@H](O)CN3CCC[C@H]3CO)CC2)cc1 ZINC000779224097 579314439 /nfs/dbraw/zinc/31/44/39/579314439.db2.gz YMDULAZWHYWROT-ROUUACIJSA-N 0 3 349.475 0.635 20 10 ECCDHN CN1CC[C@](O)(CNC(=O)NCc2ccc3c(c2)CCCN3C)C1 ZINC000763026344 579553731 /nfs/dbraw/zinc/55/37/31/579553731.db2.gz RIOXIIJRLAPQAH-SFHVURJKSA-N 0 3 332.448 0.935 20 10 ECCDHN NC[C@@H](NC(=O)C(=O)NCCCSc1nccs1)C1CC1 ZINC000842093741 589011678 /nfs/dbraw/zinc/01/16/78/589011678.db2.gz SJSVKTSEABILAE-SNVBAGLBSA-N 0 3 328.463 0.595 20 10 ECCDHN CC(C)C[C@@H](CN)NC(=O)C(=O)NCc1ccc(N(C)C)c(F)c1 ZINC000842147154 589014282 /nfs/dbraw/zinc/01/42/82/589014282.db2.gz CCJYOELFXWMMBQ-ZDUSSCGKSA-N 0 3 338.427 0.998 20 10 ECCDHN CC(C)N1CC[C@@H](N(C)C(=O)C(=O)NCCc2ccc(N)cc2)C1 ZINC000842238750 589023804 /nfs/dbraw/zinc/02/38/04/589023804.db2.gz XOTYFNHSSXLYIR-MRXNPFEDSA-N 0 3 332.448 0.869 20 10 ECCDHN CN(C)c1ccc([C@H](CNC(=O)[C@@H]2CCCNC2=O)N(C)C)cc1 ZINC000891245219 586088920 /nfs/dbraw/zinc/08/89/20/586088920.db2.gz AGVHVTCNWPOUGE-CVEARBPZSA-N 0 3 332.448 0.998 20 10 ECCDHN CN(C)c1ccc([C@H](CNC(=O)c2ccc(=O)n(C)n2)N(C)C)cc1 ZINC000891258218 586156982 /nfs/dbraw/zinc/15/69/82/586156982.db2.gz QIUHEOSMWGUMRO-INIZCTEOSA-N 0 3 343.431 0.879 20 10 ECCDHN CN(C)c1ccc([C@@H](CNC(=O)NCC(=O)NC2CC2)N(C)C)cc1 ZINC000891622584 586182800 /nfs/dbraw/zinc/18/28/00/586182800.db2.gz YVWGVFDRCOSMCX-MRXNPFEDSA-N 0 3 347.463 0.933 20 10 ECCDHN COc1ccc(C[NH2+][C@H]2CCCN(S(C)(=O)=O)C2)c([O-])c1OC ZINC000892682006 586282581 /nfs/dbraw/zinc/28/25/81/586282581.db2.gz UCCBBLJYBNCXRV-LBPRGKRZSA-N 0 3 344.433 0.923 20 10 ECCDHN COc1ccc(CN[C@H]2CCCN(S(C)(=O)=O)C2)c(O)c1OC ZINC000892682006 586282582 /nfs/dbraw/zinc/28/25/82/586282582.db2.gz UCCBBLJYBNCXRV-LBPRGKRZSA-N 0 3 344.433 0.923 20 10 ECCDHN CN(C)c1ccc([C@H](CNCc2cn(CC(N)=O)nn2)N(C)C)cc1 ZINC000898449275 586423963 /nfs/dbraw/zinc/42/39/63/586423963.db2.gz AIJHJJDIQARNSM-INIZCTEOSA-N 0 3 345.451 0.222 20 10 ECCDHN CN(C)c1ccc([C@@H](CNC(=O)N[C@@H]2COC[C@@H]2O)N(C)C)cc1 ZINC000899097864 586469923 /nfs/dbraw/zinc/46/99/23/586469923.db2.gz IELITWKGCVEPHQ-OAGGEKHMSA-N 0 3 336.436 0.414 20 10 ECCDHN CN(C)c1ccc([C@@H](CNC(=O)NC(C)(CO)CO)N(C)C)cc1 ZINC000899101589 586470242 /nfs/dbraw/zinc/47/02/42/586470242.db2.gz IZBNWAAGGCTKJO-OAHLLOKOSA-N 0 3 338.452 0.398 20 10 ECCDHN CN(C)c1ccc([C@H](CNC(=O)N2CC(=O)N(C)C2)N(C)C)cc1 ZINC000899099179 586470589 /nfs/dbraw/zinc/47/05/89/586470589.db2.gz WLHJWHRBTXTUOL-HNNXBMFYSA-N 0 3 333.436 0.796 20 10 ECCDHN C[C@@H](CC(N)=O)NC(=O)NC[C@H](c1ccc(N(C)C)cc1)N(C)C ZINC000899098860 586470614 /nfs/dbraw/zinc/47/06/14/586470614.db2.gz UBOLIROKCFZNAU-SWLSCSKDSA-N 0 3 335.452 0.918 20 10 ECCDHN CN(C)c1ccc([C@@H](CN2C(=O)[C@H]3C[C@@H](O)CN3C2=O)N(C)C)cc1 ZINC000900184635 586530085 /nfs/dbraw/zinc/53/00/85/586530085.db2.gz CQWZMCMYFCHLSK-BZUAXINKSA-N 0 3 346.431 0.753 20 10 ECCDHN CN(C)c1ccc([C@@H](N)CNC(=O)Cn2ccc([N+](=O)[O-])n2)cc1 ZINC000843297824 589059895 /nfs/dbraw/zinc/05/98/95/589059895.db2.gz KNQUEFWTJKPYKB-ZDUSSCGKSA-N 0 3 332.364 0.674 20 10 ECCDHN COC(=O)[C@@H]1C[C@H](O)CN(Cc2ccc(N3CCOCC3)cc2)C1 ZINC000843435568 589066892 /nfs/dbraw/zinc/06/68/92/589066892.db2.gz VWUSSKFGDPOLDE-WBVHZDCISA-N 0 3 334.416 0.879 20 10 ECCDHN COC[C@@H](C)NC(=O)NC(=O)CN[C@H](C)c1cc(OC)ccc1O ZINC000775369880 586917067 /nfs/dbraw/zinc/91/70/67/586917067.db2.gz BKDCKGRNWFRNJJ-GHMZBOCLSA-N 0 3 339.392 0.912 20 10 ECCDHN COCC1CN(C[C@H](O)CN2CCN(c3ccc(OC)cc3)CC2)C1 ZINC000905972739 586925815 /nfs/dbraw/zinc/92/58/15/586925815.db2.gz SSFHUVKKIXGUJN-GOSISDBHSA-N 0 3 349.475 0.756 20 10 ECCDHN COc1cccc(CN[C@@H]2CCCN(S(=O)(=O)N(C)C)C2)c1O ZINC000808424590 587154571 /nfs/dbraw/zinc/15/45/71/587154571.db2.gz MTQXTHWDKGQXPH-CYBMUJFWSA-N 0 3 343.449 0.761 20 10 ECCDHN COc1cccc(C[NH2+][C@@H]2CCCN(S(=O)(=O)N(C)C)C2)c1[O-] ZINC000808424590 587154572 /nfs/dbraw/zinc/15/45/72/587154572.db2.gz MTQXTHWDKGQXPH-CYBMUJFWSA-N 0 3 343.449 0.761 20 10 ECCDHN COc1ccc(N(C)CCN(C)Cc2cn(C)c(=O)n(C)c2=O)cc1 ZINC000846053156 589182906 /nfs/dbraw/zinc/18/29/06/589182906.db2.gz SRSSHABTUBUUCY-UHFFFAOYSA-N 0 3 346.431 0.661 20 10 ECCDHN CN(C)CCN1CCN(C(=O)/C=C/c2ccc(O)c(O)c2)CC1=O ZINC000846358491 589198139 /nfs/dbraw/zinc/19/81/39/589198139.db2.gz XCBDFEPUDXCLNQ-GQCTYLIASA-N 0 3 333.388 0.343 20 10 ECCDHN CCOC(=O)c1cnn2c1[nH]c(CN[C@H]1C[C@H](O)C1(C)C)cc2=O ZINC000846955894 589230552 /nfs/dbraw/zinc/23/05/52/589230552.db2.gz JXAIYFCYVJLXNF-RYUDHWBXSA-N 0 3 334.376 0.861 20 10 ECCDHN CCOC(=O)c1cnn2c1[nH]c(CN[C@H]1C[C@@H](O)C1(C)C)cc2=O ZINC000846955893 589230661 /nfs/dbraw/zinc/23/06/61/589230661.db2.gz JXAIYFCYVJLXNF-NWDGAFQWSA-N 0 3 334.376 0.861 20 10 ECCDHN Cn1ncc(CN)c1C(=O)NCc1ccc(N2CCOCC2)cc1 ZINC000876726381 590405003 /nfs/dbraw/zinc/40/50/03/590405003.db2.gz DUUFEVPZDYISSF-UHFFFAOYSA-N 0 3 329.404 0.645 20 10 ECCDHN CN(C)c1ccc([C@@H](CNC(=O)[C@@H]2CN(C)C(=O)N2)N(C)C)cc1 ZINC000891249787 608673669 /nfs/dbraw/zinc/67/36/69/608673669.db2.gz SOYGESOPUKXYJW-LSDHHAIUSA-N 0 3 333.436 0.495 20 10 ECCDHN COCCN1CC[C@H](N2C(=O)CN(Cc3ccccc3O)C2=O)C1 ZINC000924601998 609049081 /nfs/dbraw/zinc/04/90/81/609049081.db2.gz ZGSLRVRGLUIWHA-AWEZNQCLSA-N 0 3 333.388 0.877 20 10 ECCDHN COc1ccc(N2CCCN(S(=O)(=O)C3CNC3)CC2)cc1 ZINC000923597265 609920293 /nfs/dbraw/zinc/92/02/93/609920293.db2.gz MLSWBYYWQBFLLN-UHFFFAOYSA-N 0 3 325.434 0.509 20 10 ECCDHN COc1cc(C(=O)NC2CN(C(=O)CN3CCCC3)C2)cc(OC)n1 ZINC000996379349 757493305 /nfs/dbraw/zinc/49/33/05/757493305.db2.gz QGSRWAIPHRDENE-UHFFFAOYSA-N 0 3 348.403 0.135 20 10 ECCDHN COc1cc(O)c(CN(C)C[C@@H](O)CN2CCOCC2)cc1OC ZINC000271797141 436694240 /nfs/dbraw/zinc/69/42/40/436694240.db2.gz KDLJOIYBHCFLJP-CQSZACIVSA-N 0 3 340.420 0.534 20 10 ECCDHN Cc1cccc(CN[C@@H]2CS(=O)(=O)C[C@@H]2N2CCOCC2)c1O ZINC000271869041 436696242 /nfs/dbraw/zinc/69/62/42/436696242.db2.gz MCTDPOWMQFAOPK-CABCVRRESA-N 0 3 340.445 0.288 20 10 ECCDHN CN1CCC(NC(=O)C(=O)NCc2ccc(N3CC=CC3)cc2)CC1 ZINC000283846349 437033052 /nfs/dbraw/zinc/03/30/52/437033052.db2.gz BJYUHICPOXYXEH-UHFFFAOYSA-N 0 3 342.443 0.889 20 10 ECCDHN Cc1cccc(C[NH2+][C@@H]2CC(=O)N(CCN3CCOCC3)C2)c1[O-] ZINC000181346924 437317342 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/nfs/dbraw/zinc/26/47/78/579264778.db2.gz FDVFLAGOQBWQJI-CYBMUJFWSA-N 0 3 332.404 0.726 20 10 ECCDHN C[C@H](NCC(=O)N1CCNC1=O)c1ccc(N2CCOCC2)cc1 ZINC000775253993 579264804 /nfs/dbraw/zinc/26/48/04/579264804.db2.gz FDVFLAGOQBWQJI-ZDUSSCGKSA-N 0 3 332.404 0.726 20 10 ECCDHN CCOC(=O)c1cnn2c1[nH]c(CN1CCN(C)[C@H](C)C1)cc2=O ZINC000761068163 579520538 /nfs/dbraw/zinc/52/05/38/579520538.db2.gz GXIFUUYNTKVDLU-LLVKDONJSA-N 0 3 333.392 0.748 20 10 ECCDHN CN(C)c1ccc(CNCC2(O)CCS(=O)(=O)CC2)cc1F ZINC000741261967 579769931 /nfs/dbraw/zinc/76/99/31/579769931.db2.gz SRJPUDXHHSYXSY-UHFFFAOYSA-N 0 3 330.425 0.921 20 10 ECCDHN CN(C)c1ccc([C@H](N)CNC(=O)c2[nH]nc3c2CNCC3)cc1 ZINC000841846682 589002751 /nfs/dbraw/zinc/00/27/51/589002751.db2.gz RZKNISVGZNRVAN-CQSZACIVSA-N 0 3 328.420 0.551 20 10 ECCDHN NC[C@@H](NC(=O)C(=O)NCc1ccc(N2CC=CC2)cc1)C1CC1 ZINC000842171497 589016796 /nfs/dbraw/zinc/01/67/96/589016796.db2.gz SOTWDXRZQCAYCE-MRXNPFEDSA-N 0 3 328.416 0.533 20 10 ECCDHN C[C@H](CN1CCCCC1)NC(=O)C(=O)NCCc1ccc(N)cc1 ZINC000842175496 589017217 /nfs/dbraw/zinc/01/72/17/589017217.db2.gz SUVVVRFRCSBHPW-CQSZACIVSA-N 0 3 332.448 0.918 20 10 ECCDHN C[C@H](NC(=O)C(=O)N1CCN(C)C[C@@H]1CN)c1ccc(N(C)C)cc1 ZINC000842201785 589020395 /nfs/dbraw/zinc/02/03/95/589020395.db2.gz CCPISGJJAASNFC-BBRMVZONSA-N 0 3 347.463 0.031 20 10 ECCDHN CN(C)C1(CN(C)C(=O)C(=O)NCCc2ccc(N)cc2)CCC1 ZINC000842238854 589023832 /nfs/dbraw/zinc/02/38/32/589023832.db2.gz ZYDLYAZASUXCEM-UHFFFAOYSA-N 0 3 332.448 0.870 20 10 ECCDHN CN(C)c1ccc([C@@H](CNC(=O)C2(n3cnnn3)CC2)N(C)C)cc1 ZINC000891245602 586088860 /nfs/dbraw/zinc/08/88/60/586088860.db2.gz HLKBTSCXZJDHME-OAHLLOKOSA-N 0 3 343.435 0.647 20 10 ECCDHN Cc1nn(CC(=O)NC[C@H](c2ccc(N(C)C)cc2)N(C)C)c(=O)o1 ZINC000891245934 586088928 /nfs/dbraw/zinc/08/89/28/586088928.db2.gz KHTIWWYFFIQZHF-OAHLLOKOSA-N 0 3 347.419 0.630 20 10 ECCDHN CN(C)c1ccc([C@H](CNC(=O)[C@H]2CN(C)CCO2)N(C)C)cc1 ZINC000891254060 586156727 /nfs/dbraw/zinc/15/67/27/586156727.db2.gz VNJDMZZFTBRMNX-DLBZAZTESA-N 0 3 334.464 0.802 20 10 ECCDHN COc1cc(C)cc(CNCCNS(=O)(=O)NC(C)C)c1O ZINC000894562380 586399949 /nfs/dbraw/zinc/39/99/49/586399949.db2.gz LLPAUGHJIUHLAV-UHFFFAOYSA-N 0 3 331.438 0.631 20 10 ECCDHN CC[C@@H](CNS(C)(=O)=O)[NH2+]Cc1ccc(OC)c(OC)c1[O-] ZINC000894696822 586406710 /nfs/dbraw/zinc/40/67/10/586406710.db2.gz ZRMOWEHQVGRNSZ-NSHDSACASA-N 0 3 332.422 0.827 20 10 ECCDHN CC[C@@H](CNS(C)(=O)=O)NCc1ccc(OC)c(OC)c1O ZINC000894696822 586406712 /nfs/dbraw/zinc/40/67/12/586406712.db2.gz ZRMOWEHQVGRNSZ-NSHDSACASA-N 0 3 332.422 0.827 20 10 ECCDHN C[C@@H](O)[C@@H]1NC(=O)N(C[C@H](c2ccc(N(C)C)cc2)N(C)C)C1=O ZINC000900185523 586530091 /nfs/dbraw/zinc/53/00/91/586530091.db2.gz OFTZEWOJVODPNN-DFBGVHRSSA-N 0 3 334.420 0.657 20 10 ECCDHN CC(=O)N1CSC[C@@H]1C(=O)NC[C@H](N)c1ccc(N(C)C)cc1 ZINC000843299924 589060232 /nfs/dbraw/zinc/06/02/32/589060232.db2.gz ZPUVXPQPBWJXKG-LSDHHAIUSA-N 0 3 336.461 0.790 20 10 ECCDHN [O-]c1cc2c(cc1C[N@H+]1CC[C@@H]3[C@H]1CCCN3CCO)[C@H](O)CO2 ZINC000902641910 586749922 /nfs/dbraw/zinc/74/99/22/586749922.db2.gz CFPOQMKOQFMVQG-BFYDXBDKSA-N 0 3 334.416 0.849 20 10 ECCDHN [O-]c1cc2c(cc1C[N@@H+]1CC[C@@H]3[C@H]1CCCN3CCO)[C@H](O)CO2 ZINC000902641910 586749925 /nfs/dbraw/zinc/74/99/25/586749925.db2.gz CFPOQMKOQFMVQG-BFYDXBDKSA-N 0 3 334.416 0.849 20 10 ECCDHN COC(=O)CN(Cc1cc(Cl)ccc1[O-])C(=O)C[C@H](C[NH3+])OC ZINC000843489105 589071802 /nfs/dbraw/zinc/07/18/02/589071802.db2.gz DZNMIIKPTIFQFX-GFCCVEGCSA-N 0 3 344.795 0.911 20 10 ECCDHN COc1ccc(N2CCN(C[C@H](O)CNC[C@@H]3CCN3C)CC2)cc1 ZINC000905547414 586898750 /nfs/dbraw/zinc/89/87/50/586898750.db2.gz WPCLXBDJMXDIEU-ZWKOTPCHSA-N 0 3 348.491 0.472 20 10 ECCDHN COC[C@H]1CCN1C[C@@H](O)CN1CCN(c2ccc(OC)cc2)CC1 ZINC000815127599 587283119 /nfs/dbraw/zinc/28/31/19/587283119.db2.gz CBYBZJIXORBDLL-MSOLQXFVSA-N 0 3 349.475 0.899 20 10 ECCDHN CCOC(=O)[C@H]1NCC[C@@H]1NCc1ccc(N2CCOCC2)cc1 ZINC000817894510 587390806 /nfs/dbraw/zinc/39/08/06/587390806.db2.gz LPHOQHVTIYTJLC-IRXDYDNUSA-N 0 3 333.432 0.906 20 10 ECCDHN COCCN(C)CCN1C[C@H](NC(=O)C2=CC(=O)CS2)CC1=O ZINC000820848503 587560035 /nfs/dbraw/zinc/56/00/35/587560035.db2.gz UKRVBJXFMWVVFK-LLVKDONJSA-N 0 3 341.433 0.363 20 10 ECCDHN COC(=O)CC[C@@H](N)C(=O)N[C@H](C)c1ccc(N2CCOCC2)cc1 ZINC000827725420 588137657 /nfs/dbraw/zinc/13/76/57/588137657.db2.gz IDHQWPWTAFNHQS-CZUORRHYSA-N 0 3 349.431 0.981 20 10 ECCDHN CNC(=O)c1ccc(C(=O)NC[C@H](N)c2ccc(N(C)C)cc2)cn1 ZINC000832273548 588477569 /nfs/dbraw/zinc/47/75/69/588477569.db2.gz OQBPLDZGDBYKHS-HNNXBMFYSA-N 0 3 341.415 0.937 20 10 ECCDHN CN(C)c1ccc([C@H](N)CNC(=O)CCC(=O)N2CCOCC2)cc1 ZINC000832278478 588477704 /nfs/dbraw/zinc/47/77/04/588477704.db2.gz CULWIGZWDKXGMR-MRXNPFEDSA-N 0 3 348.447 0.508 20 10 ECCDHN CCOC(=O)c1cnn2c1[nH]c(CN[C@@H]1C[C@H](O)C1(C)C)cc2=O ZINC000846955892 589230541 /nfs/dbraw/zinc/23/05/41/589230541.db2.gz JXAIYFCYVJLXNF-NEPJUHHUSA-N 0 3 334.376 0.861 20 10 ECCDHN CN(C)c1ccc(CN(C)C(=O)C(=O)N2CC3CC2(CN)C3)cc1 ZINC000852916543 589525517 /nfs/dbraw/zinc/52/55/17/589525517.db2.gz ALGMSTDOOMTVLF-UHFFFAOYSA-N 0 3 330.432 0.661 20 10 ECCDHN CNS(=O)(=O)CCCN(C)Cc1ccc(N2CCOCC2)cc1 ZINC000116345762 589774508 /nfs/dbraw/zinc/77/45/08/589774508.db2.gz UAWNTYIGPJMUMZ-UHFFFAOYSA-N 0 3 341.477 0.894 20 10 ECCDHN COc1cc([O-])c(C[NH2+]C[C@]23COC(=O)N2CCOC3)cc1OC ZINC000872263173 590110021 /nfs/dbraw/zinc/11/00/21/590110021.db2.gz WZSJARVKXJFQJF-INIZCTEOSA-N 0 3 338.360 0.720 20 10 ECCDHN CCNS(=O)(=O)CCNCc1ccc(N2CCC(O)CC2)cc1 ZINC000877008388 590433416 /nfs/dbraw/zinc/43/34/16/590433416.db2.gz QFNIUGLLNJWHBU-UHFFFAOYSA-N 0 3 341.477 0.677 20 10 ECCDHN COCC[C@H](N)C(=O)NCc1ccc(N2CCC(CO)CC2)cc1 ZINC000884194925 590769225 /nfs/dbraw/zinc/76/92/25/590769225.db2.gz WJFNRBOHAMZYNG-KRWDZBQOSA-N 0 3 335.448 0.875 20 10 ECCDHN COc1ccc(N2CCN(C(=O)CN[C@H]3COC[C@H]3C)CC2)cc1 ZINC000932502016 611635122 /nfs/dbraw/zinc/63/51/22/611635122.db2.gz RAMUUMUWAFABGN-PBHICJAKSA-N 0 3 333.432 0.968 20 10 ECCDHN COc1ccc(N2CCN(C[C@H](O)CN3CC[C@@H]3CO)CC2)cc1 ZINC000934015829 608787959 /nfs/dbraw/zinc/78/79/59/608787959.db2.gz GVQMONLZAHJOJN-SJORKVTESA-N 0 3 335.448 0.245 20 10 ECCDHN NC(=O)N=Nc1ccc(C(=O)N2CC[C@H](N[C@@H]3CCNC3=O)C2)cc1 ZINC001019854327 771900165 /nfs/dbraw/zinc/90/01/65/771900165.db2.gz XQJADHMLRAOQPU-QWHCGFSZSA-N 0 3 344.375 0.542 20 10 ECCDHN C[N@H+](Cc1cc2c(cc1[O-])OCO2)C1CCN(S(C)(=O)=O)CC1 ZINC000271245838 436680028 /nfs/dbraw/zinc/68/00/28/436680028.db2.gz CGPVYFRTTALEPB-UHFFFAOYSA-N 0 3 342.417 0.977 20 10 ECCDHN C[N@@H+](Cc1cc2c(cc1[O-])OCO2)C1CCN(S(C)(=O)=O)CC1 ZINC000271245838 436680033 /nfs/dbraw/zinc/68/00/33/436680033.db2.gz CGPVYFRTTALEPB-UHFFFAOYSA-N 0 3 342.417 0.977 20 10 ECCDHN CC[C@@H](CNS(C)(=O)=O)NCc1cc(OC)c(OC)cc1O ZINC000295090344 436962188 /nfs/dbraw/zinc/96/21/88/436962188.db2.gz ROWOADRVLKEXRP-NSHDSACASA-N 0 3 332.422 0.827 20 10 ECCDHN CC[C@@H](CNS(C)(=O)=O)[NH2+]Cc1cc(OC)c(OC)cc1[O-] ZINC000295090344 436962191 /nfs/dbraw/zinc/96/21/91/436962191.db2.gz ROWOADRVLKEXRP-NSHDSACASA-N 0 3 332.422 0.827 20 10 ECCDHN O=C1C[C@@H]([NH2+][C@@H]2CCc3cccc([O-])c32)CN1CCN1CCOCC1 ZINC000296986360 436999441 /nfs/dbraw/zinc/99/94/41/436999441.db2.gz SCLGMRGAGXSLOM-HZPDHXFCSA-N 0 3 345.443 0.902 20 10 ECCDHN O=C(C[C@@H]1CNCCO1)NCc1ccc(N2CCOCC2)c(F)c1 ZINC000269242259 437472223 /nfs/dbraw/zinc/47/22/23/437472223.db2.gz JVKGYUSJLZJPER-CQSZACIVSA-N 0 3 337.395 0.657 20 10 ECCDHN O=C(C[C@H]1CNCCO1)NCc1ccc(N2CCOCC2)c(F)c1 ZINC000269242254 437472979 /nfs/dbraw/zinc/47/29/79/437472979.db2.gz JVKGYUSJLZJPER-AWEZNQCLSA-N 0 3 337.395 0.657 20 10 ECCDHN COc1ccc(N2CCN(C[C@H](O)CN3CC[C@H](OC)C3)CC2)cc1 ZINC000754052189 579411801 /nfs/dbraw/zinc/41/18/01/579411801.db2.gz XMXUWSMLDLIXEN-HKUYNNGSSA-N 0 3 349.475 0.899 20 10 ECCDHN COc1ccc(N2CCN(C[C@@H](O)CN3CC[C@H](O)C3)CC2)cc1 ZINC000754027086 579411127 /nfs/dbraw/zinc/41/11/27/579411127.db2.gz BHHWNWJCFOLJJG-DLBZAZTESA-N 0 3 335.448 0.245 20 10 ECCDHN Cc1cc(N(C)C)ccc1CNC(=O)C(=O)NC1CCN(C)CC1 ZINC000774854362 579257736 /nfs/dbraw/zinc/25/77/36/579257736.db2.gz LTHDZKAZFAJWBP-UHFFFAOYSA-N 0 3 332.448 0.888 20 10 ECCDHN COCCN(Cc1ccc(N2CCN(C)CC2)cc1)[C@@H](C)C(N)=O ZINC000775680517 579269756 /nfs/dbraw/zinc/26/97/56/579269756.db2.gz FWAMRHCSZFGACP-HNNXBMFYSA-N 0 3 334.464 0.761 20 10 ECCDHN CN1CCN(c2ccc(CN3CCN4C(=O)NC[C@H]4C3)cc2)CC1 ZINC000775736758 579270615 /nfs/dbraw/zinc/27/06/15/579270615.db2.gz JOILOJUUAPCXMS-KRWDZBQOSA-N 0 3 329.448 0.648 20 10 ECCDHN COc1ccc(N2CCC(NC(=O)NC[C@H]3CNCCO3)CC2)cc1 ZINC000841779006 589000476 /nfs/dbraw/zinc/00/04/76/589000476.db2.gz KEYNLOHFTFVIQK-QGZVFWFLSA-N 0 3 348.447 0.952 20 10 ECCDHN Cc1cc(N(C)C)ccc1C[C@H](C)NC(=O)C(=O)N(C)[C@H](C)CN ZINC000842071232 589010598 /nfs/dbraw/zinc/01/05/98/589010598.db2.gz WYOBQMYADCASMS-UONOGXRCSA-N 0 3 334.464 0.914 20 10 ECCDHN C[C@H]1CCCN(CCNC(=O)C(=O)NCCc2ccc(N)cc2)C1 ZINC000842175901 589017168 /nfs/dbraw/zinc/01/71/68/589017168.db2.gz WXLDTVSZVJUDIR-AWEZNQCLSA-N 0 3 332.448 0.776 20 10 ECCDHN CCN(CC)c1ccc(CNC(=O)C(=O)NC[C@@H]2CNCCO2)cc1 ZINC000842208121 589021179 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0.350 20 10 ECCDHN CCOC(=O)c1cnn2c1[nH]c(CN1CC[C@@H]3CC[C@@H](O)[C@@H]31)cc2=O ZINC000860130264 589747309 /nfs/dbraw/zinc/74/73/09/589747309.db2.gz UIAWDIOCTRQOCT-PSOPSSQASA-N 0 3 346.387 0.957 20 10 ECCDHN C[C@@H]([NH2+]CC(=O)NCCCN(C)S(C)(=O)=O)c1ccccc1[O-] ZINC000879648494 590331871 /nfs/dbraw/zinc/33/18/71/590331871.db2.gz RFIVLNUEWDMHAT-GFCCVEGCSA-N 0 3 343.449 0.441 20 10 ECCDHN COc1ccc(N2CC[C@H](CNC(=O)CN3CCNCC3)C2)cc1 ZINC000876931874 590427718 /nfs/dbraw/zinc/42/77/18/590427718.db2.gz XPGAWJNPIQBIFL-OAHLLOKOSA-N 0 3 332.448 0.543 20 10 ECCDHN C[C@H](N[C@H]1CCCN(C(=O)c2ccc(N=NC(N)=O)cc2)C1)C(N)=O ZINC001001031919 745994171 /nfs/dbraw/zinc/99/41/71/745994171.db2.gz PUJKOBJDRCKZCK-GWCFXTLKSA-N 0 3 346.391 0.917 20 10 ECCDHN COc1ccc(N2CCCN(CCCS(N)(=O)=O)CC2)cc1 ZINC000170913518 436961336 /nfs/dbraw/zinc/96/13/36/436961336.db2.gz GONYGGOTRAXLAG-UHFFFAOYSA-N 0 3 327.450 0.886 20 10 ECCDHN O=C1C[C@@H](NCc2ccc3c(c2)CCO3)CN1CCN1CCOCC1 ZINC000172698033 437025534 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C[C@H]1C[C@H](NC(=O)c2cc(NS(C)(=O)=O)ccc2[O-])CC[N@H+]1C ZINC000743639204 579800211 /nfs/dbraw/zinc/80/02/11/579800211.db2.gz VVDMTJIEANANSL-WDEREUQCSA-N 0 3 341.433 0.976 20 10 ECCDHN Cc1cc(N(C)C)ccc1C[C@H](C)NCc1cn(CC(N)=O)nn1 ZINC000840975663 588975686 /nfs/dbraw/zinc/97/56/86/588975686.db2.gz JOTWKDADTCIHCG-ZDUSSCGKSA-N 0 3 330.436 0.859 20 10 ECCDHN COC(=O)COc1ccc(N(C)C[C@H]2CCCN(C(=O)CN)C2)cc1 ZINC000841021410 588976404 /nfs/dbraw/zinc/97/64/04/588976404.db2.gz WBHWIRRTCIVHLW-CQSZACIVSA-N 0 3 349.431 0.872 20 10 ECCDHN CN(C)c1ccc([C@@H](CNC(=O)[C@@H]2CCNC(=O)C2)N(C)C)cc1 ZINC000891254508 586156790 /nfs/dbraw/zinc/15/67/90/586156790.db2.gz YOCQUOCIKLRCOA-GDBMZVCRSA-N 0 3 332.448 0.998 20 10 ECCDHN COc1ccc(CNCC2(S(=O)(=O)N(C)C)CC2)c(O)c1OC ZINC000896053387 586219400 /nfs/dbraw/zinc/21/94/00/586219400.db2.gz BOFWVBQKZCRUAD-UHFFFAOYSA-N 0 3 344.433 0.923 20 10 ECCDHN CNS(=O)(=O)NC1CCN(Cc2cc(C)cc(OC)c2O)CC1 ZINC000894608096 586403758 /nfs/dbraw/zinc/40/37/58/586403758.db2.gz 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587329585 /nfs/dbraw/zinc/32/95/85/587329585.db2.gz SEOJXMHBDCOXMV-GWCFXTLKSA-N 0 3 339.417 0.540 20 10 ECCDHN CN(C)CCN(CC(=O)N(C)C)Cc1ccc(N2CCOCC2)cc1 ZINC000827158008 588102490 /nfs/dbraw/zinc/10/24/90/588102490.db2.gz LWZJXQRVCPREFX-UHFFFAOYSA-N 0 3 348.491 0.975 20 10 ECCDHN CN(C)C(=O)CCN1CCC(NC(=O)Cc2ccc(N)cc2)CC1 ZINC000829069721 588314944 /nfs/dbraw/zinc/31/49/44/588314944.db2.gz FCIVLCVCJHEIJN-UHFFFAOYSA-N 0 3 332.448 0.870 20 10 ECCDHN C[C@H]([NH2+][C@@H](C)c1ccccc1[O-])C(=O)N[C@H]1CCS(=O)(=O)C1 ZINC000879652044 590332060 /nfs/dbraw/zinc/33/20/60/590332060.db2.gz UUZGKYUBLRYQPY-SRVKXCTJSA-N 0 3 326.418 0.735 20 10 ECCDHN CN1CCN(C)[C@H](CNCc2ccc(N3CCC(O)CC3)cc2)C1 ZINC000877031095 590434867 /nfs/dbraw/zinc/43/48/67/590434867.db2.gz MIXOONAVSLXGND-GOSISDBHSA-N 0 3 332.492 0.983 20 10 ECCDHN COc1ccc(N2CCN(C[C@@H](O)CN3CC[C@H]3CO)CC2)cc1 ZINC000934015826 608788231 /nfs/dbraw/zinc/78/82/31/608788231.db2.gz GVQMONLZAHJOJN-DLBZAZTESA-N 0 3 335.448 0.245 20 10 ECCDHN CCOC(=O)c1cnn2c1[nH]c(CNC(C)(C)CC(N)=O)cc2=O ZINC000273382286 436751707 /nfs/dbraw/zinc/75/17/07/436751707.db2.gz CSTYWELQHMRCMJ-UHFFFAOYSA-N 0 3 335.364 0.355 20 10 ECCDHN C[C@H](CNC(=O)c1cc(NS(C)(=O)=O)ccc1[O-])[N@H+](C)C1CC1 ZINC000069533714 436778742 /nfs/dbraw/zinc/77/87/42/436778742.db2.gz IZJFYYQNBBREML-SNVBAGLBSA-N 0 3 341.433 0.976 20 10 ECCDHN C[C@H](CNC(=O)c1cc(NS(C)(=O)=O)ccc1[O-])[N@@H+](C)C1CC1 ZINC000069533714 436778744 /nfs/dbraw/zinc/77/87/44/436778744.db2.gz IZJFYYQNBBREML-SNVBAGLBSA-N 0 3 341.433 0.976 20 10 ECCDHN [O-]c1cc2c(cc1C[NH2+]CC1(OCCO)CCOCC1)OCO2 ZINC000282703049 437020282 /nfs/dbraw/zinc/02/02/82/437020282.db2.gz PAUTZRQNSJRQKD-UHFFFAOYSA-N 0 3 325.361 0.769 20 10 ECCDHN C[NH+](C)[C@H]1CCCN(C(=O)c2cc(NS(C)(=O)=O)ccc2[O-])C1 ZINC000264457684 437032217 /nfs/dbraw/zinc/03/22/17/437032217.db2.gz PBESNOXDCYCEFH-LBPRGKRZSA-N 0 3 341.433 0.930 20 10 ECCDHN CCOC(=O)c1cnn2c1[nH]c(CN1CC[C@@H](C)[C@@H]1CO)cc2=O ZINC000276024291 437045898 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C[C@@H]1C[C@H](NC(=O)c2cc(NS(C)(=O)=O)ccc2[O-])CC[N@@H+]1C ZINC000743639201 579800254 /nfs/dbraw/zinc/80/02/54/579800254.db2.gz VVDMTJIEANANSL-GHMZBOCLSA-N 0 3 341.433 0.976 20 10 ECCDHN C[C@@H]1C[C@H](NC(=O)c2cc(NS(C)(=O)=O)ccc2[O-])CC[N@H+]1C ZINC000743639201 579800255 /nfs/dbraw/zinc/80/02/55/579800255.db2.gz VVDMTJIEANANSL-GHMZBOCLSA-N 0 3 341.433 0.976 20 10 ECCDHN CN(C)CCN(C[C@@H]1CCCO1)C(=O)C(=O)Nc1ccc(N)cc1 ZINC000841025968 588976289 /nfs/dbraw/zinc/97/62/89/588976289.db2.gz RGUVOPSSMRHAOQ-HNNXBMFYSA-N 0 3 334.420 0.777 20 10 ECCDHN CN1CCN(C(=O)NCc2ccc(N3CC=CC3)cc2)[C@H](CN)C1 ZINC000841832007 589002275 /nfs/dbraw/zinc/00/22/75/589002275.db2.gz KTAMDMVJNSDRRS-QGZVFWFLSA-N 0 3 329.448 0.847 20 10 ECCDHN CN(C)c1ccc([C@H](CNC(=O)[C@@H]2CC[C@H](C(N)=O)O2)N(C)C)cc1 ZINC000891246455 586088906 /nfs/dbraw/zinc/08/89/06/586088906.db2.gz NYRODPJIUQAKBB-XHSDSOJGSA-N 0 3 348.447 0.504 20 10 ECCDHN CN(C)c1ccc([C@@H](CNC(=O)[C@H]2CCNC(=O)C2)N(C)C)cc1 ZINC000891254509 586156875 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