smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COC[C@H]1CCC[C@H]1n1cc[nH+]c1-c1ccccc1C(F)(F)F ZINC000072138670 191047701 /nfs/dbraw/zinc/04/77/01/191047701.db2.gz AIKNTGNKWSMJKK-IUODEOHRSA-N 1 2 324.346 4.557 50 0 DJAALO CC(C)c1cccc(C(C)C)c1NC(=O)c1ccc2[nH+]ccn2c1 ZINC000057757685 184051746 /nfs/dbraw/zinc/05/17/46/184051746.db2.gz AUGCSKWUCZVKDE-UHFFFAOYSA-N 1 2 321.424 4.833 50 0 DJAALO CCCCc1c(-c2ccccc2)[nH+]cn1[C@@H](CC)c1ccnn1C ZINC000065380787 184332054 /nfs/dbraw/zinc/33/20/54/184332054.db2.gz KJYGYIZJXXQXNB-KRWDZBQOSA-N 1 2 322.456 4.626 50 0 DJAALO CC[NH+](CC)c1ccc(Nc2nc(-c3ccccn3)cs2)cc1 ZINC000000088303 563215334 /nfs/dbraw/zinc/21/53/34/563215334.db2.gz ALRMSYIIXKAFEY-UHFFFAOYSA-N 1 2 324.453 4.795 50 0 DJAALO Clc1ccc2c(NNc3ccccc3Cl)cc[nH+]c2c1 ZINC000000480164 563262351 /nfs/dbraw/zinc/26/23/51/563262351.db2.gz UWRYLGYJKFMIPF-UHFFFAOYSA-N 1 2 304.180 4.981 50 0 DJAALO CCCC[N@@H+]1CCn2c3c(cccc3Cl)c3c2[C@@H]1CCC3 ZINC000002075338 563299445 /nfs/dbraw/zinc/29/94/45/563299445.db2.gz QFLBSZFACPGEOX-INIZCTEOSA-N 1 2 302.849 4.788 50 0 DJAALO CCCC[N@H+]1CCn2c3c(cccc3Cl)c3c2[C@@H]1CCC3 ZINC000002075338 563299446 /nfs/dbraw/zinc/29/94/46/563299446.db2.gz QFLBSZFACPGEOX-INIZCTEOSA-N 1 2 302.849 4.788 50 0 DJAALO CCCCn1c2ccccc2[nH+]c1NCc1ccccc1OCC ZINC000013361854 563381384 /nfs/dbraw/zinc/38/13/84/563381384.db2.gz XDNOZRYSZPWKRE-UHFFFAOYSA-N 1 2 323.440 4.847 50 0 DJAALO CC(C)c1noc([C@H](C)[N@H+](C)Cc2ccc3ccccc3c2)n1 ZINC000027777426 563430244 /nfs/dbraw/zinc/43/02/44/563430244.db2.gz HCNJBVIUDANRHP-AWEZNQCLSA-N 1 2 309.413 4.539 50 0 DJAALO CC(C)c1noc([C@H](C)[N@@H+](C)Cc2ccc3ccccc3c2)n1 ZINC000027777426 563430245 /nfs/dbraw/zinc/43/02/45/563430245.db2.gz HCNJBVIUDANRHP-AWEZNQCLSA-N 1 2 309.413 4.539 50 0 DJAALO C[C@@H](c1nc(C(C)(C)C)no1)[N@H+](C)Cc1ccc2ccccc2c1 ZINC000023903912 563585353 /nfs/dbraw/zinc/58/53/53/563585353.db2.gz OQTXXBNURLMDGO-AWEZNQCLSA-N 1 2 323.440 4.713 50 0 DJAALO C[C@@H](c1nc(C(C)(C)C)no1)[N@@H+](C)Cc1ccc2ccccc2c1 ZINC000023903912 563585354 /nfs/dbraw/zinc/58/53/54/563585354.db2.gz OQTXXBNURLMDGO-AWEZNQCLSA-N 1 2 323.440 4.713 50 0 DJAALO CCN(CC)c1ccc(C=[NH+]Nc2cccc3cccnc32)cc1 ZINC000005250242 563618850 /nfs/dbraw/zinc/61/88/50/563618850.db2.gz FHLMBFRMMWFNLU-UHFFFAOYSA-N 1 2 318.424 4.527 50 0 DJAALO Fc1cccc(C[N@H+](Cc2ccco2)Cc2ccccc2)c1F ZINC000084535706 563827517 /nfs/dbraw/zinc/82/75/17/563827517.db2.gz SPPAGKSRFFXSRE-UHFFFAOYSA-N 1 2 313.347 4.760 50 0 DJAALO Fc1cccc(C[N@@H+](Cc2ccco2)Cc2ccccc2)c1F ZINC000084535706 563827520 /nfs/dbraw/zinc/82/75/20/563827520.db2.gz SPPAGKSRFFXSRE-UHFFFAOYSA-N 1 2 313.347 4.760 50 0 DJAALO CCc1nc([C@@H](C)[NH2+][C@H](C)c2ccc3ccccc3n2)cs1 ZINC000095967893 563933082 /nfs/dbraw/zinc/93/30/82/563933082.db2.gz KCGSWKWDJQYKFK-CHWSQXEVSA-N 1 2 311.454 4.666 50 0 DJAALO C[C@H]([NH2+]Cc1nc2ccc(Cl)cc2[nH]1)c1ccc(Cl)cc1 ZINC000096997329 185395756 /nfs/dbraw/zinc/39/57/56/185395756.db2.gz POCWNSWMMDBTTN-JTQLQIEISA-N 1 2 320.223 4.721 50 0 DJAALO COC[C@H](Nc1ccc2ccccc2[nH+]1)c1ccc(Cl)cc1 ZINC000225604787 186282610 /nfs/dbraw/zinc/28/26/10/186282610.db2.gz HLVCAYKNCXJAPN-KRWDZBQOSA-N 1 2 312.800 4.688 50 0 DJAALO COC[C@@H](Nc1ccc2ccccc2[nH+]1)c1ccc(Cl)cc1 ZINC000225604812 186282808 /nfs/dbraw/zinc/28/28/08/186282808.db2.gz HLVCAYKNCXJAPN-QGZVFWFLSA-N 1 2 312.800 4.688 50 0 DJAALO Cc1ccccc1Nc1cc(Nc2ccccc2C)[nH+]c(C)n1 ZINC000004455890 181110647 /nfs/dbraw/zinc/11/06/47/181110647.db2.gz KTOJJPNBGDGSJU-UHFFFAOYSA-N 1 2 304.397 4.889 50 0 DJAALO c1sc(SCc2cn3ccccc3[nH+]2)nc1-c1ccccc1 ZINC000005901308 181294202 /nfs/dbraw/zinc/29/42/02/181294202.db2.gz MMFLBAAJIWNUBO-UHFFFAOYSA-N 1 2 323.446 4.750 50 0 DJAALO Cc1[nH+]c2cc(C)c(C)cc2n1CCOc1ccc(C)c(C)c1 ZINC000006767820 181385400 /nfs/dbraw/zinc/38/54/00/181385400.db2.gz ZGEPFRUZWJQEQY-UHFFFAOYSA-N 1 2 308.425 4.657 50 0 DJAALO Cc1[nH+]c2cc(C)c(C)cc2n1CCOc1ccc(C)cc1C ZINC000006767809 181385542 /nfs/dbraw/zinc/38/55/42/181385542.db2.gz UAUCVGNOHXGQIS-UHFFFAOYSA-N 1 2 308.425 4.657 50 0 DJAALO CSc1ccc(C[N@@H+]2CCC[C@@H]2c2cc(C(C)C)on2)cc1 ZINC000015866909 182022937 /nfs/dbraw/zinc/02/29/37/182022937.db2.gz ZKWCIUCKOKYHFG-QGZVFWFLSA-N 1 2 316.470 4.857 50 0 DJAALO CSc1ccc(C[N@H+]2CCC[C@@H]2c2cc(C(C)C)on2)cc1 ZINC000015866909 182022938 /nfs/dbraw/zinc/02/29/38/182022938.db2.gz ZKWCIUCKOKYHFG-QGZVFWFLSA-N 1 2 316.470 4.857 50 0 DJAALO CCCN(CC1CC1)c1cc(C)c2ccc(SC)cc2[nH+]1 ZINC000016667942 182056639 /nfs/dbraw/zinc/05/66/39/182056639.db2.gz JUCHRWLQZUODIP-UHFFFAOYSA-N 1 2 300.471 4.892 50 0 DJAALO COc1ccc(OC)c(Nc2cc[nH+]c3ccc(Cl)cc23)c1 ZINC000016944510 182065316 /nfs/dbraw/zinc/06/53/16/182065316.db2.gz UFXGBKNXHLPUMD-UHFFFAOYSA-N 1 2 314.772 4.649 50 0 DJAALO CCOc1ccccc1C[N@@H+]1CCC[C@@H]1c1cc(C(C)C)on1 ZINC000021720424 182286135 /nfs/dbraw/zinc/28/61/35/182286135.db2.gz NOZZBRZFQBBRSN-QGZVFWFLSA-N 1 2 314.429 4.534 50 0 DJAALO CCOc1ccccc1C[N@H+]1CCC[C@@H]1c1cc(C(C)C)on1 ZINC000021720424 182286139 /nfs/dbraw/zinc/28/61/39/182286139.db2.gz NOZZBRZFQBBRSN-QGZVFWFLSA-N 1 2 314.429 4.534 50 0 DJAALO C[N@H+](Cc1csc(-c2ccccc2)n1)Cc1ccc(F)cc1 ZINC000057873506 184059649 /nfs/dbraw/zinc/05/96/49/184059649.db2.gz QXCBKDZLVJPNDV-UHFFFAOYSA-N 1 2 312.413 4.581 50 0 DJAALO C[N@@H+](Cc1csc(-c2ccccc2)n1)Cc1ccc(F)cc1 ZINC000057873506 184059651 /nfs/dbraw/zinc/05/96/51/184059651.db2.gz QXCBKDZLVJPNDV-UHFFFAOYSA-N 1 2 312.413 4.581 50 0 DJAALO c1ccc(CNc2[nH+]c3ccccc3n2Cc2ccccc2)cc1 ZINC000000513221 563264239 /nfs/dbraw/zinc/26/42/39/563264239.db2.gz MEIMMRRAQLHVQI-UHFFFAOYSA-N 1 2 313.404 4.697 50 0 DJAALO COc1ccc([NH2+]CCC(=O)c2ccc3ccccc3c2)cc1 ZINC000002522041 563307800 /nfs/dbraw/zinc/30/78/00/563307800.db2.gz VJOXCONJBHSZNU-UHFFFAOYSA-N 1 2 305.377 4.533 50 0 DJAALO Cc1cc2[nH+]cn(CCCOc3ccc(Cl)cc3)c2cc1C ZINC000002666088 563311150 /nfs/dbraw/zinc/31/11/50/563311150.db2.gz HNEZDDOXQIDSBS-UHFFFAOYSA-N 1 2 314.816 4.776 50 0 DJAALO Cc1ccc(C(=O)Nc2ccc3[nH]c(C(C)(C)C)[nH+]c3c2)c(C)c1 ZINC000032721217 563383907 /nfs/dbraw/zinc/38/39/07/563383907.db2.gz XXVJXXUSIIUVFR-UHFFFAOYSA-N 1 2 321.424 4.730 50 0 DJAALO C[C@@H]1C[C@@H]1c1ccc(C[NH2+][C@@H](c2ccccc2)c2ccccn2)o1 ZINC000028307414 563431686 /nfs/dbraw/zinc/43/16/86/563431686.db2.gz JMZMXPXOOCUCRF-YWMUFLPLSA-N 1 2 318.420 4.677 50 0 DJAALO CC[C@H](c1nc(C)c(C)s1)n1cc[nH+]c1-c1ccsc1 ZINC000077472314 563511160 /nfs/dbraw/zinc/51/11/60/563511160.db2.gz ZVQXGAPXRGASDE-CYBMUJFWSA-N 1 2 303.456 4.684 50 0 DJAALO COc1cccc([C@H]2CCCC[N@@H+]2Cc2coc(C(C)C)n2)c1 ZINC000097546661 563540309 /nfs/dbraw/zinc/54/03/09/563540309.db2.gz BNYKNTJIWQEOFG-GOSISDBHSA-N 1 2 314.429 4.534 50 0 DJAALO COc1cccc([C@H]2CCCC[N@H+]2Cc2coc(C(C)C)n2)c1 ZINC000097546661 563540311 /nfs/dbraw/zinc/54/03/11/563540311.db2.gz BNYKNTJIWQEOFG-GOSISDBHSA-N 1 2 314.429 4.534 50 0 DJAALO CC(C)(C)Nc1c(-c2cccs2)[nH+]c2ccc(Cl)cn21 ZINC000000320252 563587965 /nfs/dbraw/zinc/58/79/65/563587965.db2.gz RXLRKCCWEHIUGD-UHFFFAOYSA-N 1 2 305.834 4.927 50 0 DJAALO c1csc(CNc2[nH+]c3ccccc3n2Cc2ccccc2)c1 ZINC000000435947 563630442 /nfs/dbraw/zinc/63/04/42/563630442.db2.gz NYVZSYRGNGMPKL-UHFFFAOYSA-N 1 2 319.433 4.758 50 0 DJAALO c1ccc2oc(Nc3ccc([NH+]4CCCCCC4)cc3)nc2c1 ZINC000012550256 563800518 /nfs/dbraw/zinc/80/05/18/563800518.db2.gz YYJFBAIIAUHBEA-UHFFFAOYSA-N 1 2 307.397 4.952 50 0 DJAALO CCc1nc([C@@H](C)[NH2+][C@@H](C)c2ccc3ccccc3n2)cs1 ZINC000095967891 563933281 /nfs/dbraw/zinc/93/32/81/563933281.db2.gz KCGSWKWDJQYKFK-QWHCGFSZSA-N 1 2 311.454 4.666 50 0 DJAALO C[NH+](C)c1ccc(Nc2nc(Cc3ccsc3)cs2)cc1 ZINC000096124516 563935629 /nfs/dbraw/zinc/93/56/29/563935629.db2.gz MUHFUCNYNDUPSX-UHFFFAOYSA-N 1 2 315.467 4.605 50 0 DJAALO CC[C@@H](C)[N@@H+]1Cc2ccccc2N(CC)[C@@H]1c1ccccc1F ZINC000003029989 563941570 /nfs/dbraw/zinc/94/15/70/563941570.db2.gz RODLRMNVEAZBRE-QRWLVFNGSA-N 1 2 312.432 4.965 50 0 DJAALO CC[C@@H](C)[N@H+]1Cc2ccccc2N(CC)[C@@H]1c1ccccc1F ZINC000003029989 563941571 /nfs/dbraw/zinc/94/15/71/563941571.db2.gz RODLRMNVEAZBRE-QRWLVFNGSA-N 1 2 312.432 4.965 50 0 DJAALO COc1ccc2c(c1)[nH+]c(N1CCCCC1)cc2-c1ccccc1 ZINC000008328990 563948114 /nfs/dbraw/zinc/94/81/14/563948114.db2.gz KFKFFJRQURPRSC-UHFFFAOYSA-N 1 2 318.420 4.901 50 0 DJAALO COc1cccc2c3c(c(C)[nH+]c12)CCN3c1ccc(C)cc1C ZINC000004051008 181066793 /nfs/dbraw/zinc/06/67/93/181066793.db2.gz DYSBWMGZHFBWKP-UHFFFAOYSA-N 1 2 318.420 4.863 50 0 DJAALO CC(C)(C)[C@@H]1CCc2[nH+]c3sc4c(c3c(N)c2C1)CCCC4 ZINC000004721797 181142224 /nfs/dbraw/zinc/14/22/24/181142224.db2.gz IMKUDKQDFZSLMA-LLVKDONJSA-N 1 2 314.498 4.908 50 0 DJAALO C[C@@H](c1ccc(F)cc1)[N@H+](C)Cc1csc(-c2ccoc2)n1 ZINC000170983663 335008439 /nfs/dbraw/zinc/00/84/39/335008439.db2.gz BGYDSXCXTHNFJR-LBPRGKRZSA-N 1 2 316.401 4.735 50 0 DJAALO C[C@@H](c1ccc(F)cc1)[N@@H+](C)Cc1csc(-c2ccoc2)n1 ZINC000170983663 335008440 /nfs/dbraw/zinc/00/84/40/335008440.db2.gz BGYDSXCXTHNFJR-LBPRGKRZSA-N 1 2 316.401 4.735 50 0 DJAALO CCCc1cc([C@@H]2CCC[N@@H+]2Cc2ccc(SC)cc2)no1 ZINC000015866911 182023180 /nfs/dbraw/zinc/02/31/80/182023180.db2.gz FBLRZRVEDYYASN-SFHVURJKSA-N 1 2 316.470 4.686 50 0 DJAALO CCCc1cc([C@@H]2CCC[N@H+]2Cc2ccc(SC)cc2)no1 ZINC000015866911 182023182 /nfs/dbraw/zinc/02/31/82/182023182.db2.gz FBLRZRVEDYYASN-SFHVURJKSA-N 1 2 316.470 4.686 50 0 DJAALO Fc1ccc([C@@H](Nc2cccc[nH+]2)c2c[nH]c3ccccc32)cc1 ZINC000019618450 182133712 /nfs/dbraw/zinc/13/37/12/182133712.db2.gz OBIGDXMARAAOSK-HXUWFJFHSA-N 1 2 317.367 4.904 50 0 DJAALO C[C@@H](Cc1c[nH]c2ccccc12)Nc1ccc2ccccc2[nH+]1 ZINC000019857113 182158070 /nfs/dbraw/zinc/15/80/70/182158070.db2.gz JROTXPVKVRQMGU-AWEZNQCLSA-N 1 2 301.393 4.759 50 0 DJAALO CCCCc1nc(C[N@H+](C)[C@@H](C)c2ccccc2OC)cs1 ZINC000040120432 183037592 /nfs/dbraw/zinc/03/75/92/183037592.db2.gz FUYGZGOPSDJVIG-AWEZNQCLSA-N 1 2 318.486 4.687 50 0 DJAALO CCCCc1nc(C[N@@H+](C)[C@@H](C)c2ccccc2OC)cs1 ZINC000040120432 183037596 /nfs/dbraw/zinc/03/75/96/183037596.db2.gz FUYGZGOPSDJVIG-AWEZNQCLSA-N 1 2 318.486 4.687 50 0 DJAALO c1ccc(CNc2nc(NC3CCCC3)[nH+]c3ccccc32)cc1 ZINC000041151197 183178815 /nfs/dbraw/zinc/17/88/15/183178815.db2.gz WMCSPIIELLTMJR-UHFFFAOYSA-N 1 2 318.424 4.596 50 0 DJAALO Cc1cc(N[C@H](C)c2ccc(Cl)cc2)nc(-c2ccncc2)[nH+]1 ZINC000060217835 184145426 /nfs/dbraw/zinc/14/54/26/184145426.db2.gz LLQAKYBKJTXYOQ-CYBMUJFWSA-N 1 2 324.815 4.674 50 0 DJAALO Cc1noc(C)c1C[N@@H+]([C@H](C)c1ccccc1Cl)C1CC1 ZINC000059334081 184136869 /nfs/dbraw/zinc/13/68/69/184136869.db2.gz QGHJBQVZHCQRMN-GFCCVEGCSA-N 1 2 304.821 4.670 50 0 DJAALO Cc1noc(C)c1C[N@H+]([C@H](C)c1ccccc1Cl)C1CC1 ZINC000059334081 184136871 /nfs/dbraw/zinc/13/68/71/184136871.db2.gz QGHJBQVZHCQRMN-GFCCVEGCSA-N 1 2 304.821 4.670 50 0 DJAALO c1c(CSCc2cccc3ccccc32)[nH+]c2ccccn12 ZINC000521398326 257235186 /nfs/dbraw/zinc/23/51/86/257235186.db2.gz OHMDLLCSNNVFMB-UHFFFAOYSA-N 1 2 304.418 4.921 50 0 DJAALO Fc1cccc(Cl)c1C[NH2+]Cc1c(F)cccc1Cl ZINC000000139237 563222651 /nfs/dbraw/zinc/22/26/51/563222651.db2.gz STSANHXLWBFBLE-UHFFFAOYSA-N 1 2 302.151 4.561 50 0 DJAALO Cc1ccc(CNc2ccc(Cc3ccc(C)cc3)c[nH+]2)cc1 ZINC000034691199 563312032 /nfs/dbraw/zinc/31/20/32/563312032.db2.gz OTPFACPGFBCEMV-UHFFFAOYSA-N 1 2 302.421 4.901 50 0 DJAALO C[N@H+](Cc1cscn1)[C@H](c1ccccc1)c1ccc(F)cc1 ZINC000032893583 563408883 /nfs/dbraw/zinc/40/88/83/563408883.db2.gz DXPZHDBKVDSPKB-GOSISDBHSA-N 1 2 312.413 4.504 50 0 DJAALO C[N@@H+](Cc1cscn1)[C@H](c1ccccc1)c1ccc(F)cc1 ZINC000032893583 563408886 /nfs/dbraw/zinc/40/88/86/563408886.db2.gz DXPZHDBKVDSPKB-GOSISDBHSA-N 1 2 312.413 4.504 50 0 DJAALO CC(C)(C)c1cc(Cl)ccc1OCCCCn1cc[nH+]c1 ZINC000012381566 563418943 /nfs/dbraw/zinc/41/89/43/563418943.db2.gz SVNOQMVLECWCJB-UHFFFAOYSA-N 1 2 306.837 4.693 50 0 DJAALO CC[C@H](C)[N@@H+]1Cc2ccccc2N(CC)[C@@H]1c1ccccc1F ZINC000004668749 563497260 /nfs/dbraw/zinc/49/72/60/563497260.db2.gz RODLRMNVEAZBRE-YWZLYKJASA-N 1 2 312.432 4.965 50 0 DJAALO CC[C@H](C)[N@H+]1Cc2ccccc2N(CC)[C@@H]1c1ccccc1F ZINC000004668749 563497263 /nfs/dbraw/zinc/49/72/63/563497263.db2.gz RODLRMNVEAZBRE-YWZLYKJASA-N 1 2 312.432 4.965 50 0 DJAALO COc1cccc([C@@H]2CCCC[N@@H+]2Cc2coc(C(C)C)n2)c1 ZINC000097546662 563540654 /nfs/dbraw/zinc/54/06/54/563540654.db2.gz BNYKNTJIWQEOFG-SFHVURJKSA-N 1 2 314.429 4.534 50 0 DJAALO COc1cccc([C@@H]2CCCC[N@H+]2Cc2coc(C(C)C)n2)c1 ZINC000097546662 563540657 /nfs/dbraw/zinc/54/06/57/563540657.db2.gz BNYKNTJIWQEOFG-SFHVURJKSA-N 1 2 314.429 4.534 50 0 DJAALO Cc1nc(Nc2ccc(Nc3ccccc3)cc2)c2c([nH+]1)CCC2 ZINC000011907829 563601419 /nfs/dbraw/zinc/60/14/19/563601419.db2.gz IVTQEKGJQBHTEF-UHFFFAOYSA-N 1 2 316.408 4.761 50 0 DJAALO Cc1cc(CNc2ccc(-c3ccccc3)c[nH+]2)cc(Cl)n1 ZINC000225516876 563757712 /nfs/dbraw/zinc/75/77/12/563757712.db2.gz HDVYFUFCIWOQJL-UHFFFAOYSA-N 1 2 309.800 4.718 50 0 DJAALO CCc1[nH+]c2ccccc2c(NC(=O)/C=C/c2ccccc2)c1C ZINC000000980157 563785581 /nfs/dbraw/zinc/78/55/81/563785581.db2.gz JZCMPYISYSAMDF-BUHFOSPRSA-N 1 2 316.404 4.758 50 0 DJAALO Cc1ccc2[nH+]c(-c3ccncc3)c(Nc3ccccc3C)n2c1 ZINC000002468859 563938016 /nfs/dbraw/zinc/93/80/16/563938016.db2.gz RBXHAOKRCCZENL-UHFFFAOYSA-N 1 2 314.392 4.757 50 0 DJAALO Cc1ccc(-c2csc(Nc3ccc([NH+](C)C)cc3)n2)cc1 ZINC000002812901 563940824 /nfs/dbraw/zinc/94/08/24/563940824.db2.gz RSERDANQAIXQEM-UHFFFAOYSA-N 1 2 309.438 4.928 50 0 DJAALO Cc1cc(Cl)cc(C)c1OCCCCCCn1cc[nH+]c1 ZINC000002897861 563941101 /nfs/dbraw/zinc/94/11/01/563941101.db2.gz KZUDLFRBNSYISP-UHFFFAOYSA-N 1 2 306.837 4.793 50 0 DJAALO Clc1ccc(-c2nc(C[N@@H+]3CCc4ccccc4C3)co2)cc1 ZINC000031083537 563944093 /nfs/dbraw/zinc/94/40/93/563944093.db2.gz BSRVBOOHONZDBT-UHFFFAOYSA-N 1 2 324.811 4.553 50 0 DJAALO Clc1ccc(-c2nc(C[N@H+]3CCc4ccccc4C3)co2)cc1 ZINC000031083537 563944094 /nfs/dbraw/zinc/94/40/94/563944094.db2.gz BSRVBOOHONZDBT-UHFFFAOYSA-N 1 2 324.811 4.553 50 0 DJAALO COc1ccc(Nc2cc[nH+]c3cc(Cl)ccc23)cc1OC ZINC000009379440 563955533 /nfs/dbraw/zinc/95/55/33/563955533.db2.gz YTWMXBBZVIXJCA-UHFFFAOYSA-N 1 2 314.772 4.649 50 0 DJAALO C(=C\c1ccc(-n2cc[nH+]c2)cc1)\c1nc2ccccc2s1 ZINC000096843598 185389477 /nfs/dbraw/zinc/38/94/77/185389477.db2.gz PODJOAQMMZXGHR-YFHOEESVSA-N 1 2 303.390 4.652 50 0 DJAALO Fc1ccc(C(F)(F)F)cc1C[N@@H+]1CCC[C@@H]1c1ccccn1 ZINC000072161771 191062620 /nfs/dbraw/zinc/06/26/20/191062620.db2.gz RCTGFYYYNWNKLA-MRXNPFEDSA-N 1 2 324.321 4.577 50 0 DJAALO Fc1ccc(C(F)(F)F)cc1C[N@H+]1CCC[C@@H]1c1ccccn1 ZINC000072161771 191062622 /nfs/dbraw/zinc/06/26/22/191062622.db2.gz RCTGFYYYNWNKLA-MRXNPFEDSA-N 1 2 324.321 4.577 50 0 DJAALO CCCCCn1c2ccccc2[nH+]c1NCc1ccccc1OC ZINC000003656454 181044074 /nfs/dbraw/zinc/04/40/74/181044074.db2.gz IBPSAZIRVZJYLH-UHFFFAOYSA-N 1 2 323.440 4.847 50 0 DJAALO Cn1c(-c2ccccc2)cn2cc(-c3cccc(Cl)c3)[nH+]c21 ZINC000004678231 181135468 /nfs/dbraw/zinc/13/54/68/181135468.db2.gz YGMGVYFOTDGUEA-UHFFFAOYSA-N 1 2 307.784 4.660 50 0 DJAALO CCOC(=O)c1ccc(Nc2cc(C)c3cccc(C)c3[nH+]2)cc1 ZINC000004711176 181141229 /nfs/dbraw/zinc/14/12/29/181141229.db2.gz MDYIHWOLHYLDAK-UHFFFAOYSA-N 1 2 320.392 4.772 50 0 DJAALO Fc1ccc(F)c(C[N@@H+]2CCC[C@@H]2c2ccc(Cl)cc2)c1 ZINC000015836674 182020475 /nfs/dbraw/zinc/02/04/75/182020475.db2.gz XEEILCNXXYKUOD-QGZVFWFLSA-N 1 2 307.771 4.955 50 0 DJAALO Fc1ccc(F)c(C[N@H+]2CCC[C@@H]2c2ccc(Cl)cc2)c1 ZINC000015836674 182020476 /nfs/dbraw/zinc/02/04/76/182020476.db2.gz XEEILCNXXYKUOD-QGZVFWFLSA-N 1 2 307.771 4.955 50 0 DJAALO C[C@H](Cc1c[nH]c2ccccc12)Nc1ccc2ccccc2[nH+]1 ZINC000019857115 182158641 /nfs/dbraw/zinc/15/86/41/182158641.db2.gz JROTXPVKVRQMGU-CQSZACIVSA-N 1 2 301.393 4.759 50 0 DJAALO CC(C)c1cc([C@@H]2CCC[N@@H+]2Cc2ccc(Cl)cc2)no1 ZINC000021720660 182286166 /nfs/dbraw/zinc/28/61/66/182286166.db2.gz PKRFOJZGAUOTCJ-INIZCTEOSA-N 1 2 304.821 4.789 50 0 DJAALO CC(C)c1cc([C@@H]2CCC[N@H+]2Cc2ccc(Cl)cc2)no1 ZINC000021720660 182286168 /nfs/dbraw/zinc/28/61/68/182286168.db2.gz PKRFOJZGAUOTCJ-INIZCTEOSA-N 1 2 304.821 4.789 50 0 DJAALO Cc1cc(N[C@@H](C)CCCC(C)(C)O)[nH+]c2cc(Cl)ccc12 ZINC000023634295 182364497 /nfs/dbraw/zinc/36/44/97/182364497.db2.gz OMIOJWGIEOPMFL-ZDUSSCGKSA-N 1 2 320.864 4.938 50 0 DJAALO CC(C)c1[nH]c2ccc(NC(=O)c3ccccc3Cl)cc2[nH+]1 ZINC000040287631 183052173 /nfs/dbraw/zinc/05/21/73/183052173.db2.gz ONXFFRPBRISZHM-UHFFFAOYSA-N 1 2 313.788 4.592 50 0 DJAALO c1ccc2c(c1)[nH+]c(NC1CCCCC1)nc2N1CCCCCC1 ZINC000041149509 183177512 /nfs/dbraw/zinc/17/75/12/183177512.db2.gz WROKJEDEMBQIHJ-UHFFFAOYSA-N 1 2 324.472 4.755 50 0 DJAALO CCOc1ccc(-c2[nH+]c3n(c2-c2ccccc2)CCC3)cc1 ZINC000000390315 563249150 /nfs/dbraw/zinc/24/91/50/563249150.db2.gz FVFGHGUGTDOJHV-UHFFFAOYSA-N 1 2 304.393 4.562 50 0 DJAALO CCCC[N@@H+]1CCn2c3c(cccc3Cl)c3c2[C@H]1CCC3 ZINC000002075340 563299662 /nfs/dbraw/zinc/29/96/62/563299662.db2.gz QFLBSZFACPGEOX-MRXNPFEDSA-N 1 2 302.849 4.788 50 0 DJAALO CCCC[N@H+]1CCn2c3c(cccc3Cl)c3c2[C@H]1CCC3 ZINC000002075340 563299665 /nfs/dbraw/zinc/29/96/65/563299665.db2.gz QFLBSZFACPGEOX-MRXNPFEDSA-N 1 2 302.849 4.788 50 0 DJAALO COc1ccccc1[C@@H](C)[N@H+](C)Cc1ncc(-c2ccccc2)o1 ZINC000026333434 563425342 /nfs/dbraw/zinc/42/53/42/563425342.db2.gz HTIPYWRKRHBYCF-OAHLLOKOSA-N 1 2 322.408 4.543 50 0 DJAALO COc1ccccc1[C@@H](C)[N@@H+](C)Cc1ncc(-c2ccccc2)o1 ZINC000026333434 563425344 /nfs/dbraw/zinc/42/53/44/563425344.db2.gz HTIPYWRKRHBYCF-OAHLLOKOSA-N 1 2 322.408 4.543 50 0 DJAALO Cc1cccc(C(=O)Nc2c3ccccc3[nH+]c(C)c2C(C)C)n1 ZINC000097104289 563505598 /nfs/dbraw/zinc/50/55/98/563505598.db2.gz KGCPYRMYJPJPPP-UHFFFAOYSA-N 1 2 319.408 4.622 50 0 DJAALO CCOC(=O)c1c[nH+]c2c(C)cc(C)cc2c1Nc1ccccc1 ZINC000000071907 563522866 /nfs/dbraw/zinc/52/28/66/563522866.db2.gz DEFVNVNONGGPJR-UHFFFAOYSA-N 1 2 320.392 4.772 50 0 DJAALO O=C(Nc1c2ccccc2[nH+]c2c1CCCC2)c1ccccc1F ZINC000000211892 563578723 /nfs/dbraw/zinc/57/87/23/563578723.db2.gz XKOKGXPVEQGWLS-UHFFFAOYSA-N 1 2 320.367 4.505 50 0 DJAALO C[C@@H]([NH2+]Cc1nc2ccc(Cl)cc2[nH]1)c1ccc(Cl)cc1 ZINC000096997333 185395610 /nfs/dbraw/zinc/39/56/10/185395610.db2.gz POCWNSWMMDBTTN-SNVBAGLBSA-N 1 2 320.223 4.721 50 0 DJAALO c1ccc2c(c1)ccc1c2C[N@H+](C23CC4CC(CC(C4)C2)C3)CO1 ZINC000004760928 181149188 /nfs/dbraw/zinc/14/91/88/181149188.db2.gz UESKLMWIHGICBK-UHFFFAOYSA-N 1 2 319.448 4.961 50 0 DJAALO c1ccc2c(c1)ccc1c2C[N@@H+](C23CC4CC(CC(C4)C2)C3)CO1 ZINC000004760928 181149190 /nfs/dbraw/zinc/14/91/90/181149190.db2.gz UESKLMWIHGICBK-UHFFFAOYSA-N 1 2 319.448 4.961 50 0 DJAALO COc1ccc([NH2+]CCC(=O)c2ccc(Cl)c(Cl)c2)cc1 ZINC000005060157 181198571 /nfs/dbraw/zinc/19/85/71/181198571.db2.gz QAIFHYMUIYKSBO-UHFFFAOYSA-N 1 2 324.207 4.687 50 0 DJAALO [NH2+]=C1c2ccccc2CN1c1cc(C(F)(F)F)ccc1Cl ZINC000005557424 181256861 /nfs/dbraw/zinc/25/68/61/181256861.db2.gz QFHVMZLQKGWNOL-UHFFFAOYSA-N 1 2 310.706 4.704 50 0 DJAALO Cc1cccn2cc(CSc3cc(C)c4ccccc4n3)[nH+]c12 ZINC000006589888 181358794 /nfs/dbraw/zinc/35/87/94/181358794.db2.gz VRADHXAGJAPRTJ-UHFFFAOYSA-N 1 2 319.433 4.792 50 0 DJAALO Clc1ccccc1COc1ccc(CNc2cccc[nH+]2)cc1 ZINC000019772658 182144992 /nfs/dbraw/zinc/14/49/92/182144992.db2.gz JGMOYVOPMDDSTQ-UHFFFAOYSA-N 1 2 324.811 4.926 50 0 DJAALO CCCc1cc([C@@H]2CCC[N@@H+]2Cc2cccc(Cl)c2)no1 ZINC000021720252 182286625 /nfs/dbraw/zinc/28/66/25/182286625.db2.gz BYPGGSLZLDUEML-KRWDZBQOSA-N 1 2 304.821 4.618 50 0 DJAALO CCCc1cc([C@@H]2CCC[N@H+]2Cc2cccc(Cl)c2)no1 ZINC000021720252 182286627 /nfs/dbraw/zinc/28/66/27/182286627.db2.gz BYPGGSLZLDUEML-KRWDZBQOSA-N 1 2 304.821 4.618 50 0 DJAALO Cc1noc(C)c1C[N@@H+]([C@@H](C)c1ccccc1Cl)C1CC1 ZINC000059334075 184136647 /nfs/dbraw/zinc/13/66/47/184136647.db2.gz QGHJBQVZHCQRMN-LBPRGKRZSA-N 1 2 304.821 4.670 50 0 DJAALO Cc1noc(C)c1C[N@H+]([C@@H](C)c1ccccc1Cl)C1CC1 ZINC000059334075 184136649 /nfs/dbraw/zinc/13/66/49/184136649.db2.gz QGHJBQVZHCQRMN-LBPRGKRZSA-N 1 2 304.821 4.670 50 0 DJAALO Cc1ccsc1C[N@H+](C)Cc1csc(C2CCCC2)n1 ZINC000063993292 184291477 /nfs/dbraw/zinc/29/14/77/184291477.db2.gz NCSLJMLMDPCMRG-UHFFFAOYSA-N 1 2 306.500 4.803 50 0 DJAALO Cc1ccsc1C[N@@H+](C)Cc1csc(C2CCCC2)n1 ZINC000063993292 184291479 /nfs/dbraw/zinc/29/14/79/184291479.db2.gz NCSLJMLMDPCMRG-UHFFFAOYSA-N 1 2 306.500 4.803 50 0 DJAALO CCC[C@@H](C)c1c(-c2ccccc2)[nH+]cn1Cc1cnc(C)cn1 ZINC000065409254 184340054 /nfs/dbraw/zinc/34/00/54/184340054.db2.gz TVLFTKHXMABDBY-OAHLLOKOSA-N 1 2 320.440 4.600 50 0 DJAALO CC(C)c1ccc(C[N@@H+]2CCc3c4ccccc4[nH]c3C2)cc1 ZINC000002485669 563304337 /nfs/dbraw/zinc/30/43/37/563304337.db2.gz ULQZDYIMTHTBIA-UHFFFAOYSA-N 1 2 304.437 4.850 50 0 DJAALO CC(C)c1ccc(C[N@H+]2CCc3c4ccccc4[nH]c3C2)cc1 ZINC000002485669 563304339 /nfs/dbraw/zinc/30/43/39/563304339.db2.gz ULQZDYIMTHTBIA-UHFFFAOYSA-N 1 2 304.437 4.850 50 0 DJAALO C[C@@H]1C[C@H]1c1ccc(C[NH2+][C@@H](c2ccccc2)c2ccccn2)o1 ZINC000028307423 563431451 /nfs/dbraw/zinc/43/14/51/563431451.db2.gz JMZMXPXOOCUCRF-FPDPHYFHSA-N 1 2 318.420 4.677 50 0 DJAALO c1ccc(C[N@@H+]2CCn3c4ccccc4c4c3[C@@H]2CCC4)cc1 ZINC000055554736 563476372 /nfs/dbraw/zinc/47/63/72/563476372.db2.gz RXBCTVPAGYKEHI-FQEVSTJZSA-N 1 2 302.421 4.535 50 0 DJAALO c1ccc(C[N@H+]2CCn3c4ccccc4c4c3[C@@H]2CCC4)cc1 ZINC000055554736 563476374 /nfs/dbraw/zinc/47/63/74/563476374.db2.gz RXBCTVPAGYKEHI-FQEVSTJZSA-N 1 2 302.421 4.535 50 0 DJAALO Clc1ccc2[nH+]c(-c3cccnc3)c(Nc3ccccc3)n2c1 ZINC000002468926 563524204 /nfs/dbraw/zinc/52/42/04/563524204.db2.gz IRGQNKQZQYKEQZ-UHFFFAOYSA-N 1 2 320.783 4.793 50 0 DJAALO Cc1ccc(-c2[nH+]c3cc(C)ccn3c2NC2CCCCC2)o1 ZINC000101316710 563654917 /nfs/dbraw/zinc/65/49/17/563654917.db2.gz YFGUWEUDSDWFJF-UHFFFAOYSA-N 1 2 309.413 4.956 50 0 DJAALO CCc1[nH+]c2ccccc2n1Cc1ccc(Cl)cc1Cl ZINC000000551445 563669806 /nfs/dbraw/zinc/66/98/06/563669806.db2.gz PDJQKRNWRAMKJH-UHFFFAOYSA-N 1 2 305.208 4.954 50 0 DJAALO c1csc(CNc2ccc3c(c2)[nH+]cn3-c2ccccc2)c1 ZINC000000551874 563669997 /nfs/dbraw/zinc/66/99/97/563669997.db2.gz IMVHBRRZRKPRIQ-UHFFFAOYSA-N 1 2 305.406 4.699 50 0 DJAALO CCCc1nc(C[N@@H+]2CC(C)(C)[C@@H]2c2cccs2)cs1 ZINC000253419954 563925224 /nfs/dbraw/zinc/92/52/24/563925224.db2.gz NAMMITSINBJRQL-HNNXBMFYSA-N 1 2 306.500 4.740 50 0 DJAALO CCCc1nc(C[N@H+]2CC(C)(C)[C@@H]2c2cccs2)cs1 ZINC000253419954 563925226 /nfs/dbraw/zinc/92/52/26/563925226.db2.gz NAMMITSINBJRQL-HNNXBMFYSA-N 1 2 306.500 4.740 50 0 DJAALO CC(C)Cc1[nH+]c2ccccc2n1CCCOc1ccccc1 ZINC000012621350 563928763 /nfs/dbraw/zinc/92/87/63/563928763.db2.gz ZXFXVXHRTNBSQD-UHFFFAOYSA-N 1 2 308.425 4.704 50 0 DJAALO Cc1ccc(Nc2c(-c3cccnc3)[nH+]c3ccc(C)cn32)cc1 ZINC000002468842 563938003 /nfs/dbraw/zinc/93/80/03/563938003.db2.gz CXPFAHKHBQTFTH-UHFFFAOYSA-N 1 2 314.392 4.757 50 0 DJAALO Cc1ccc(Nc2c(-c3cccnc3)[nH+]c3cc(C)ccn32)cc1 ZINC000002468791 563938100 /nfs/dbraw/zinc/93/81/00/563938100.db2.gz MRGPDSJBVGLSGQ-UHFFFAOYSA-N 1 2 314.392 4.757 50 0 DJAALO CC(C)c1noc([C@H](C)[NH2+]C(c2ccccc2)c2ccccc2)n1 ZINC000069737513 563954357 /nfs/dbraw/zinc/95/43/57/563954357.db2.gz UTMCDCBUIMTKSX-HNNXBMFYSA-N 1 2 321.424 4.633 50 0 DJAALO Fc1ccc(Nc2c(-c3ccccc3)[nH+]c3ccccn32)cc1 ZINC000003906252 181055880 /nfs/dbraw/zinc/05/58/80/181055880.db2.gz JXQDXVKIQRPCQA-UHFFFAOYSA-N 1 2 303.340 4.884 50 0 DJAALO Cc1ccc(-c2cn3cc(-c4ccc(Cl)cc4)[nH+]c3n2C)cc1 ZINC000004678404 181135322 /nfs/dbraw/zinc/13/53/22/181135322.db2.gz MQEHXWSYMPGBHW-UHFFFAOYSA-N 1 2 321.811 4.969 50 0 DJAALO CCCc1[nH+]c2ccccc2n1Cc1c(F)cccc1Cl ZINC000005545693 181255427 /nfs/dbraw/zinc/25/54/27/181255427.db2.gz JPXZKOPAAFJISR-UHFFFAOYSA-N 1 2 302.780 4.830 50 0 DJAALO CCCCc1nc(C[N@H+](C)[C@H](C)c2ccccc2OC)cs1 ZINC000040120433 183038130 /nfs/dbraw/zinc/03/81/30/183038130.db2.gz FUYGZGOPSDJVIG-CQSZACIVSA-N 1 2 318.486 4.687 50 0 DJAALO CCCCc1nc(C[N@@H+](C)[C@H](C)c2ccccc2OC)cs1 ZINC000040120433 183038132 /nfs/dbraw/zinc/03/81/32/183038132.db2.gz FUYGZGOPSDJVIG-CQSZACIVSA-N 1 2 318.486 4.687 50 0 DJAALO c1ccc2c(c1)[nH+]c(N1CCCCCC1)nc2NC1CCCCC1 ZINC000041152871 183178743 /nfs/dbraw/zinc/17/87/43/183178743.db2.gz NNYKTACOABUHAV-UHFFFAOYSA-N 1 2 324.472 4.755 50 0 DJAALO Cc1ccccc1C(=O)Nc1c2ccccc2[nH+]c2c1CCCC2 ZINC000000099762 563216877 /nfs/dbraw/zinc/21/68/77/563216877.db2.gz JXWYZJGIMDUFHO-UHFFFAOYSA-N 1 2 316.404 4.674 50 0 DJAALO CC(C)(c1ccccc1)c1ccc(OCCCn2cc[nH+]c2)cc1 ZINC000012381825 563367640 /nfs/dbraw/zinc/36/76/40/563367640.db2.gz SQJJEUQSZRABPS-UHFFFAOYSA-N 1 2 320.436 4.678 50 0 DJAALO Cc1ccc(-n2c[nH+]c3cc(NCc4ccco4)ccc32)cc1 ZINC000000350229 563590202 /nfs/dbraw/zinc/59/02/02/563590202.db2.gz NOBIRAOTDWXZTB-UHFFFAOYSA-N 1 2 303.365 4.539 50 0 DJAALO CC(C)(C)c1ccc(CN2CCCn3c4ccccc4[nH+]c32)cc1 ZINC000075245327 563874565 /nfs/dbraw/zinc/87/45/65/563874565.db2.gz GKCFWRNUNJYADD-UHFFFAOYSA-N 1 2 319.452 4.744 50 0 DJAALO Cc1ccc2c(c1)c1c3n2CC[N@H+](Cc2ccccc2)[C@H]3CCC1 ZINC000055141710 563879217 /nfs/dbraw/zinc/87/92/17/563879217.db2.gz FLUMPRXPCVENMB-NRFANRHFSA-N 1 2 316.448 4.843 50 0 biogenic DJAALO Cc1ccc2c(c1)c1c3n2CC[N@@H+](Cc2ccccc2)[C@H]3CCC1 ZINC000055141710 563879218 /nfs/dbraw/zinc/87/92/18/563879218.db2.gz FLUMPRXPCVENMB-NRFANRHFSA-N 1 2 316.448 4.843 50 0 biogenic DJAALO C[C@H]([NH2+]Cc1nc2ccccc2o1)c1ccc(Cl)cc1Cl ZINC000008531602 563948901 /nfs/dbraw/zinc/94/89/01/563948901.db2.gz RHBRLRVYGJLIML-JTQLQIEISA-N 1 2 321.207 4.985 50 0 DJAALO CC(C)c1noc([C@H](C)[NH2+][C@@H](c2ccc(F)cc2)C2CCC2)n1 ZINC000069777946 563954593 /nfs/dbraw/zinc/95/45/93/563954593.db2.gz PJHYLFLDDYVHLN-BLLLJJGKSA-N 1 2 317.408 4.524 50 0 DJAALO CC(C)c1noc([C@@H](C)[NH2+][C@H](c2ccc(F)cc2)C2CCC2)n1 ZINC000069777948 563954660 /nfs/dbraw/zinc/95/46/60/563954660.db2.gz PJHYLFLDDYVHLN-WBMJQRKESA-N 1 2 317.408 4.524 50 0 DJAALO C[C@H]1CCCN(c2nc(NC3CCCCC3)c3ccccc3[nH+]2)C1 ZINC000041152771 563955748 /nfs/dbraw/zinc/95/57/48/563955748.db2.gz XNBOYQPFYTZLNE-HNNXBMFYSA-N 1 2 324.472 4.611 50 0 DJAALO Cc1cc(F)ccc1-c1ccc(CNc2cc[nH+]cc2F)o1 ZINC000097101136 185409505 /nfs/dbraw/zinc/40/95/05/185409505.db2.gz LQISKIJOQANKLW-UHFFFAOYSA-N 1 2 300.308 4.540 50 0 DJAALO Cn1c(-c2cccc(Cl)c2)cn2cc(-c3ccccc3)[nH+]c21 ZINC000004678310 181135405 /nfs/dbraw/zinc/13/54/05/181135405.db2.gz LKCVNOBDNNSWDR-UHFFFAOYSA-N 1 2 307.784 4.660 50 0 DJAALO Cc1ccccc1OCCCCn1c[nH+]c2cc(C)c(C)cc21 ZINC000004759244 181148685 /nfs/dbraw/zinc/14/86/85/181148685.db2.gz OCTRHKHLWAFQFO-UHFFFAOYSA-N 1 2 308.425 4.821 50 0 DJAALO Cc1[nH+]c2cc(C)c(C)cc2n1CCOc1cccc(C)c1C ZINC000006767808 181385455 /nfs/dbraw/zinc/38/54/55/181385455.db2.gz ITDURCBJCQTFJG-UHFFFAOYSA-N 1 2 308.425 4.657 50 0 DJAALO C[C@](CC[NH2+][C@@H]1CCOC(C)(C)C1)(Cc1ccccc1)C1CC1 ZINC000032095903 182635116 /nfs/dbraw/zinc/63/51/16/182635116.db2.gz HLHVWYKNEDQMAG-CTNGQTDRSA-N 1 2 315.501 4.583 50 0 DJAALO CCOC(=O)c1c[nH+]c2ccc(C)cc2c1Nc1ccc(F)cc1 ZINC000000097613 563216325 /nfs/dbraw/zinc/21/63/25/563216325.db2.gz UKMZZZSOYUREOY-UHFFFAOYSA-N 1 2 324.355 4.603 50 0 DJAALO CCOC(=O)c1c[nH+]c2ccc(C)cc2c1Nc1cccc(C)c1 ZINC000000120504 563219766 /nfs/dbraw/zinc/21/97/66/563219766.db2.gz MGAAMPZOFSLKAN-UHFFFAOYSA-N 1 2 320.392 4.772 50 0 DJAALO Clc1cccc(Cl)c1CSc1[nH+]cc2ccccn21 ZINC000000167711 563226436 /nfs/dbraw/zinc/22/64/36/563226436.db2.gz OYVOAIRLRRMZFC-UHFFFAOYSA-N 1 2 309.221 4.933 50 0 DJAALO c1c(-c2ccccc2)n(-c2ccccc2)c2[nH+]c3ccccc3n12 ZINC000000477092 563262260 /nfs/dbraw/zinc/26/22/60/563262260.db2.gz FSZSLVDWSBPVQZ-UHFFFAOYSA-N 1 2 309.372 4.945 50 0 DJAALO CCc1[nH+]c2ccccc2n1CCCOc1ccc(Cl)cc1 ZINC000002713271 563338498 /nfs/dbraw/zinc/33/84/98/563338498.db2.gz GCSSGIDCAIYRGH-UHFFFAOYSA-N 1 2 314.816 4.721 50 0 DJAALO COc1ccccc1[C@H](C)[N@H+](C)Cc1ncc(-c2ccccc2)o1 ZINC000026333437 563425305 /nfs/dbraw/zinc/42/53/05/563425305.db2.gz HTIPYWRKRHBYCF-HNNXBMFYSA-N 1 2 322.408 4.543 50 0 DJAALO COc1ccccc1[C@H](C)[N@@H+](C)Cc1ncc(-c2ccccc2)o1 ZINC000026333437 563425308 /nfs/dbraw/zinc/42/53/08/563425308.db2.gz HTIPYWRKRHBYCF-HNNXBMFYSA-N 1 2 322.408 4.543 50 0 DJAALO CC(=O)c1c(C)cc(C)c(CSc2[nH+]cc3ccccn32)c1C ZINC000026372880 563426084 /nfs/dbraw/zinc/42/60/84/563426084.db2.gz GETGVNOUHCPAPL-UHFFFAOYSA-N 1 2 324.449 4.754 50 0 DJAALO C[C@@H]1CN(c2cc(-c3ccccc3)c3ccccc3[nH+]2)C[C@H](C)O1 ZINC000101513947 563656347 /nfs/dbraw/zinc/65/63/47/563656347.db2.gz UZXIGSNSCQTFTO-IYBDPMFKSA-N 1 2 318.420 4.515 50 0 DJAALO Clc1ccc([C@H]([NH2+]Cc2cscn2)c2ccsc2)cc1 ZINC000067253615 563825008 /nfs/dbraw/zinc/82/50/08/563825008.db2.gz UOYMAYQNBOJVNS-HNNXBMFYSA-N 1 2 320.870 4.737 50 0 DJAALO CCc1nc([C@H](C)[NH2+][C@@H](C)c2ccc3ccccc3n2)cs1 ZINC000095967892 563933184 /nfs/dbraw/zinc/93/31/84/563933184.db2.gz KCGSWKWDJQYKFK-STQMWFEESA-N 1 2 311.454 4.666 50 0 DJAALO Cc1ccc2[nH+]c(-c3cccnc3)c(Nc3ccccc3C)n2c1 ZINC000002468834 563938059 /nfs/dbraw/zinc/93/80/59/563938059.db2.gz CQPKTOKWENLWOC-UHFFFAOYSA-N 1 2 314.392 4.757 50 0 DJAALO CC(C)c1noc([C@@H](C)[NH2+][C@@H](c2ccc(F)cc2)C2CCC2)n1 ZINC000069777944 563954649 /nfs/dbraw/zinc/95/46/49/563954649.db2.gz PJHYLFLDDYVHLN-MLGOLLRUSA-N 1 2 317.408 4.524 50 0 DJAALO Cc1ccc(Nc2c(-c3ccccc3O)[nH+]c3ccccn32)cc1 ZINC000003911613 181057149 /nfs/dbraw/zinc/05/71/49/181057149.db2.gz XBOYLKSWUABKGB-UHFFFAOYSA-N 1 2 315.376 4.759 50 0 DJAALO CCc1ccc(N2CCc3c2c2cccc(OC)c2[nH+]c3C)cc1 ZINC000004051001 181066389 /nfs/dbraw/zinc/06/63/89/181066389.db2.gz QTCISJIWNHTTCA-UHFFFAOYSA-N 1 2 318.420 4.808 50 0 DJAALO Cc1ccc(Nc2c(-c3ccc(O)cc3)[nH+]c3ccccn32)cc1 ZINC000003911599 181057582 /nfs/dbraw/zinc/05/75/82/181057582.db2.gz YIBUMZXBMGHPAD-UHFFFAOYSA-N 1 2 315.376 4.759 50 0 DJAALO CCc1[nH+]c2ccccc2n1CCCCOc1ccccc1C ZINC000006752647 181383136 /nfs/dbraw/zinc/38/31/36/181383136.db2.gz UIXXXRJMSFIXFE-UHFFFAOYSA-N 1 2 308.425 4.766 50 0 DJAALO Fc1ccc(C[N@@H+]2CCC[C@H]2c2ccc(Cl)cc2)c(F)c1 ZINC000015836730 182020745 /nfs/dbraw/zinc/02/07/45/182020745.db2.gz HMQLZFXECSUTLT-KRWDZBQOSA-N 1 2 307.771 4.955 50 0 DJAALO Fc1ccc(C[N@H+]2CCC[C@H]2c2ccc(Cl)cc2)c(F)c1 ZINC000015836730 182020747 /nfs/dbraw/zinc/02/07/47/182020747.db2.gz HMQLZFXECSUTLT-KRWDZBQOSA-N 1 2 307.771 4.955 50 0 DJAALO Cc1cc(NCCc2ccc(F)cc2)[nH+]c2cc(Cl)ccc12 ZINC000019720910 182138748 /nfs/dbraw/zinc/13/87/48/182138748.db2.gz XJZORVQPDBNGKC-UHFFFAOYSA-N 1 2 314.791 4.990 50 0 DJAALO Clc1ccc(COc2ccc(CNc3cccc[nH+]3)cc2)cc1 ZINC000019772663 182145587 /nfs/dbraw/zinc/14/55/87/182145587.db2.gz FAAIJFDYBNPBDR-UHFFFAOYSA-N 1 2 324.811 4.926 50 0 DJAALO C[C@@](CC[NH2+][C@@H]1CCOC(C)(C)C1)(Cc1ccccc1)C1CC1 ZINC000032095907 182634902 /nfs/dbraw/zinc/63/49/02/182634902.db2.gz HLHVWYKNEDQMAG-TZIWHRDSSA-N 1 2 315.501 4.583 50 0 DJAALO CCc1nc(C[N@H+](Cc2ccc(Cl)cc2)C2CC2)cs1 ZINC000048251644 183632016 /nfs/dbraw/zinc/63/20/16/183632016.db2.gz HSWFYANPZPJCFP-UHFFFAOYSA-N 1 2 306.862 4.524 50 0 DJAALO CCc1nc(C[N@@H+](Cc2ccc(Cl)cc2)C2CC2)cs1 ZINC000048251644 183632020 /nfs/dbraw/zinc/63/20/20/183632020.db2.gz HSWFYANPZPJCFP-UHFFFAOYSA-N 1 2 306.862 4.524 50 0 DJAALO Cc1cc(N[C@@H](C)c2ccc(Cl)cc2)nc(-c2ccncc2)[nH+]1 ZINC000060217832 184145714 /nfs/dbraw/zinc/14/57/14/184145714.db2.gz LLQAKYBKJTXYOQ-ZDUSSCGKSA-N 1 2 324.815 4.674 50 0 DJAALO Clc1ccc(Cn2c[nH+]c(-c3ccccc3)c2C2CC2)cn1 ZINC000065396304 184335205 /nfs/dbraw/zinc/33/52/05/184335205.db2.gz NSTJVCXAMQIUSN-UHFFFAOYSA-N 1 2 309.800 4.524 50 0 DJAALO Cc1cccnc1Cn1cc[nH+]c1-c1ccccc1-c1ccco1 ZINC000071762625 257270458 /nfs/dbraw/zinc/27/04/58/257270458.db2.gz ZBYQJRPZMGROPW-UHFFFAOYSA-N 1 2 315.376 4.562 50 0 DJAALO Cc1ccc(Nc2cc(Nc3ccc(C)cc3)[nH+]c(C)n2)cc1 ZINC000000477924 563262362 /nfs/dbraw/zinc/26/23/62/563262362.db2.gz CBYKPBJEGPVJMF-UHFFFAOYSA-N 1 2 304.397 4.889 50 0 DJAALO CC(C)(C)[C@@H]1c2[nH]c3ccccc3c2CC[N@H+]1Cc1cccnc1 ZINC000012435552 563370180 /nfs/dbraw/zinc/37/01/80/563370180.db2.gz SLWNOMGIVYZTCV-FQEVSTJZSA-N 1 2 319.452 4.708 50 0 DJAALO CC(C)(C)[C@@H]1c2[nH]c3ccccc3c2CC[N@@H+]1Cc1cccnc1 ZINC000012435552 563370183 /nfs/dbraw/zinc/37/01/83/563370183.db2.gz SLWNOMGIVYZTCV-FQEVSTJZSA-N 1 2 319.452 4.708 50 0 DJAALO C[N@H+](Cc1nc2ccccc2o1)Cc1cccc(Cl)c1Cl ZINC000026480702 563425983 /nfs/dbraw/zinc/42/59/83/563425983.db2.gz WINCQEDHHXOKDS-UHFFFAOYSA-N 1 2 321.207 4.767 50 0 DJAALO C[N@@H+](Cc1nc2ccccc2o1)Cc1cccc(Cl)c1Cl ZINC000026480702 563425987 /nfs/dbraw/zinc/42/59/87/563425987.db2.gz WINCQEDHHXOKDS-UHFFFAOYSA-N 1 2 321.207 4.767 50 0 DJAALO Cc1ccc([C@@H](C)n2cc[nH+]c2-c2ccc(F)c(Cl)c2)nc1 ZINC000077427022 563509738 /nfs/dbraw/zinc/50/97/38/563509738.db2.gz CPLQXMYTVLNNEJ-GFCCVEGCSA-N 1 2 315.779 4.655 50 0 DJAALO C[N@@H+]1CCc2c(c3cc(F)ccc3n2/C=C\c2ccc(F)cc2)C1 ZINC000045392650 563689133 /nfs/dbraw/zinc/68/91/33/563689133.db2.gz XXLOLGBZLDQPQO-FLIBITNWSA-N 1 2 324.374 4.535 50 0 DJAALO C[N@H+]1CCc2c(c3cc(F)ccc3n2/C=C\c2ccc(F)cc2)C1 ZINC000045392650 563689135 /nfs/dbraw/zinc/68/91/35/563689135.db2.gz XXLOLGBZLDQPQO-FLIBITNWSA-N 1 2 324.374 4.535 50 0 DJAALO CCN(CC)c1ccc(C=[NH+]Nc2ccc3ccccc3n2)cc1 ZINC000252600231 563887245 /nfs/dbraw/zinc/88/72/45/563887245.db2.gz DPFNUQGYXAWGLO-UHFFFAOYSA-N 1 2 318.424 4.527 50 0 DJAALO C[C@@H]([NH2+]Cc1nc2ccccc2o1)c1ccc(Cl)cc1Cl ZINC000008531603 563948770 /nfs/dbraw/zinc/94/87/70/563948770.db2.gz RHBRLRVYGJLIML-SNVBAGLBSA-N 1 2 321.207 4.985 50 0 DJAALO Clc1ccc([C@@H]([NH2+]Cc2cscn2)c2ccsc2)cc1 ZINC000067253617 563948911 /nfs/dbraw/zinc/94/89/11/563948911.db2.gz UOYMAYQNBOJVNS-OAHLLOKOSA-N 1 2 320.870 4.737 50 0 DJAALO CC1=Nc2ccccc2C1=[NH+]Nc1ccc(SC(F)F)cc1 ZINC000254591168 568420448 /nfs/dbraw/zinc/42/04/48/568420448.db2.gz KHXDFPLMCUFKOC-UHFFFAOYSA-N 1 2 317.364 4.924 50 0 DJAALO Cc1[nH+]cc2c(c1-c1nc(-c3ccc(F)cc3)cs1)CCC2 ZINC000072447047 191169361 /nfs/dbraw/zinc/16/93/61/191169361.db2.gz JWAFOQIJXXPKMI-UHFFFAOYSA-N 1 2 310.397 4.808 50 0 DJAALO Cn1c(-c2ccc(Cl)cc2)cn2cc(-c3ccccc3)[nH+]c21 ZINC000004678513 181136174 /nfs/dbraw/zinc/13/61/74/181136174.db2.gz YBAYSNNXVZEPOL-UHFFFAOYSA-N 1 2 307.784 4.660 50 0 DJAALO Cc1cc2[nH+]cn(CCOc3cccc4ccccc43)c2cc1C ZINC000004759454 181148677 /nfs/dbraw/zinc/14/86/77/181148677.db2.gz RIPCQQPFKWGRIK-UHFFFAOYSA-N 1 2 316.404 4.885 50 0 DJAALO Cc1[nH+]c2ccccc2n1CCCCOc1ccc(Cl)cc1 ZINC000006752645 181383082 /nfs/dbraw/zinc/38/30/82/181383082.db2.gz MXDGYPYCSJDSMF-UHFFFAOYSA-N 1 2 314.816 4.857 50 0 DJAALO Cc1ccn2cc(CNc3ccc(Cl)c(Cl)c3)[nH+]c2c1 ZINC000015106026 181989343 /nfs/dbraw/zinc/98/93/43/181989343.db2.gz CRISBAYDJOLQQS-UHFFFAOYSA-N 1 2 306.196 4.562 50 0 DJAALO Fc1ccc(C[N@@H+]2CCC[C@@H]2c2ccc(Cl)cc2)c(F)c1 ZINC000015836728 182020510 /nfs/dbraw/zinc/02/05/10/182020510.db2.gz HMQLZFXECSUTLT-QGZVFWFLSA-N 1 2 307.771 4.955 50 0 DJAALO Fc1ccc(C[N@H+]2CCC[C@@H]2c2ccc(Cl)cc2)c(F)c1 ZINC000015836728 182020511 /nfs/dbraw/zinc/02/05/11/182020511.db2.gz HMQLZFXECSUTLT-QGZVFWFLSA-N 1 2 307.771 4.955 50 0 DJAALO COc1ccc(CNc2cc(C)c3ccc(Cl)cc3[nH+]2)cc1 ZINC000016671379 182056778 /nfs/dbraw/zinc/05/67/78/182056778.db2.gz DVFXOGPZRMKXHN-UHFFFAOYSA-N 1 2 312.800 4.817 50 0 DJAALO Fc1ccc([C@H](Nc2cccc[nH+]2)c2c[nH]c3ccccc32)cc1 ZINC000019618455 182133505 /nfs/dbraw/zinc/13/35/05/182133505.db2.gz OBIGDXMARAAOSK-FQEVSTJZSA-N 1 2 317.367 4.904 50 0 DJAALO CCOc1ccccc1C[N@@H+]1CCC[C@H]1c1cc(C(C)C)on1 ZINC000021720426 182286445 /nfs/dbraw/zinc/28/64/45/182286445.db2.gz NOZZBRZFQBBRSN-KRWDZBQOSA-N 1 2 314.429 4.534 50 0 DJAALO CCOc1ccccc1C[N@H+]1CCC[C@H]1c1cc(C(C)C)on1 ZINC000021720426 182286447 /nfs/dbraw/zinc/28/64/47/182286447.db2.gz NOZZBRZFQBBRSN-KRWDZBQOSA-N 1 2 314.429 4.534 50 0 DJAALO C/C(=C\c1ccccc1)C[N@@H+]1CCc2c3ccccc3[nH]c2C1 ZINC000023282040 182355378 /nfs/dbraw/zinc/35/53/78/182355378.db2.gz PQOJBOCNSPOBPP-DTQAZKPQSA-N 1 2 302.421 4.630 50 0 DJAALO C/C(=C\c1ccccc1)C[N@H+]1CCc2c3ccccc3[nH]c2C1 ZINC000023282040 182355380 /nfs/dbraw/zinc/35/53/80/182355380.db2.gz PQOJBOCNSPOBPP-DTQAZKPQSA-N 1 2 302.421 4.630 50 0 DJAALO CC[N@H+](Cc1ncc(C(C)(C)C)o1)Cc1cccc(Cl)c1 ZINC000059038007 184133820 /nfs/dbraw/zinc/13/38/20/184133820.db2.gz YCPOKCRVBHKOKU-UHFFFAOYSA-N 1 2 306.837 4.648 50 0 DJAALO CC[N@@H+](Cc1ncc(C(C)(C)C)o1)Cc1cccc(Cl)c1 ZINC000059038007 184133822 /nfs/dbraw/zinc/13/38/22/184133822.db2.gz YCPOKCRVBHKOKU-UHFFFAOYSA-N 1 2 306.837 4.648 50 0 DJAALO Cc1[nH+]c2ccccc2n1Cc1cc(-c2cccc(Cl)c2)no1 ZINC000066089045 184388286 /nfs/dbraw/zinc/38/82/86/184388286.db2.gz XVDXKOPNOPHMJP-UHFFFAOYSA-N 1 2 323.783 4.701 50 0 DJAALO c1ccc2[nH+]c(CCn3c4ccccc4c4c3CCCC4)[nH]c2c1 ZINC000000132481 563221468 /nfs/dbraw/zinc/22/14/68/563221468.db2.gz WIFXYBMJWNRDPY-UHFFFAOYSA-N 1 2 315.420 4.639 50 0 DJAALO CC1CC[NH+](c2ccc(Nc3ncnc4ccccc43)cc2)CC1 ZINC000000132649 563222123 /nfs/dbraw/zinc/22/21/23/563222123.db2.gz WZAPHQIPNPRKKB-UHFFFAOYSA-N 1 2 318.424 4.610 50 0 DJAALO Cc1cc(C)c(C(N)=O)c(Nc2ccc(C3CCCCC3)cc2)[nH+]1 ZINC000000193120 563229812 /nfs/dbraw/zinc/22/98/12/563229812.db2.gz ZVZOBYBRRQOUQZ-UHFFFAOYSA-N 1 2 323.440 4.589 50 0 DJAALO C1=C(c2ccc(-c3ccccc3)cc2)N2CCCC[NH+]=C2S1 ZINC000000359473 563244430 /nfs/dbraw/zinc/24/44/30/563244430.db2.gz KHGDCMWUEWWELQ-UHFFFAOYSA-N 1 2 306.434 4.851 50 0 DJAALO CCn1c2ccccc2[nH+]c1NCc1cccc2ccccc21 ZINC000000527682 563264692 /nfs/dbraw/zinc/26/46/92/563264692.db2.gz XQXRGRRFVCRERS-UHFFFAOYSA-N 1 2 301.393 4.822 50 0 DJAALO Cc1ccc(OCCCn2c3ccccc3[nH+]c2C(C)C)cc1 ZINC000012461746 563370201 /nfs/dbraw/zinc/37/02/01/563370201.db2.gz NMEIPTKNVWUFDM-UHFFFAOYSA-N 1 2 308.425 4.937 50 0 DJAALO CC(C)c1noc([C@@H](C)[N@H+](C)Cc2ccc3ccccc3c2)n1 ZINC000027777422 563430215 /nfs/dbraw/zinc/43/02/15/563430215.db2.gz HCNJBVIUDANRHP-CQSZACIVSA-N 1 2 309.413 4.539 50 0 DJAALO CC(C)c1noc([C@@H](C)[N@@H+](C)Cc2ccc3ccccc3c2)n1 ZINC000027777422 563430219 /nfs/dbraw/zinc/43/02/19/563430219.db2.gz HCNJBVIUDANRHP-CQSZACIVSA-N 1 2 309.413 4.539 50 0 DJAALO CCOC(=O)c1ccc(Nc2cc(C)c3cc(C)ccc3[nH+]2)cc1 ZINC000000323966 563588123 /nfs/dbraw/zinc/58/81/23/563588123.db2.gz BLRQUMOPSLHKAJ-UHFFFAOYSA-N 1 2 320.392 4.772 50 0 DJAALO CC[NH+](CC)c1ccc(Nc2nc(-c3cccnc3)cs2)cc1 ZINC000001421769 563823159 /nfs/dbraw/zinc/82/31/59/563823159.db2.gz PJWBWTCWQUZIAT-UHFFFAOYSA-N 1 2 324.453 4.795 50 0 DJAALO CCC[C@@H](C)c1c(-c2ccccc2)[nH+]cn1[C@H]1CC[C@H](O)CC1 ZINC000248199673 563883461 /nfs/dbraw/zinc/88/34/61/563883461.db2.gz UNCUQZOOANRHDM-KBAYOESNSA-N 1 2 312.457 4.930 50 0 DJAALO C[N@H+](Cc1nc2ccccc2o1)Cc1ccc(Cl)cc1Cl ZINC000008533864 563948984 /nfs/dbraw/zinc/94/89/84/563948984.db2.gz 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Cc1ccccc1Nc1c(-c2cccnc2)[nH+]c2cccc(C)n21 ZINC000002468908 563938070 /nfs/dbraw/zinc/93/80/70/563938070.db2.gz RCDVKZRXKRQFGH-UHFFFAOYSA-N 1 2 314.392 4.757 50 0 DJAALO CC[C@H](C)[N@@H+]1Cc2ccccc2N(CC)[C@H]1c1ccccc1F ZINC000245261351 563952395 /nfs/dbraw/zinc/95/23/95/563952395.db2.gz RODLRMNVEAZBRE-MGPUTAFESA-N 1 2 312.432 4.965 50 0 DJAALO CC[C@H](C)[N@H+]1Cc2ccccc2N(CC)[C@H]1c1ccccc1F ZINC000245261351 563952397 /nfs/dbraw/zinc/95/23/97/563952397.db2.gz RODLRMNVEAZBRE-MGPUTAFESA-N 1 2 312.432 4.965 50 0 DJAALO Cc1[nH+]c2cc(Br)c(F)cc2n1C1CCCCC1 ZINC000095495626 185374223 /nfs/dbraw/zinc/37/42/23/185374223.db2.gz KOSGUAKYZFFIMB-UHFFFAOYSA-N 1 2 311.198 4.752 50 0 DJAALO Clc1cncc(Cl)c1C[N@@H+]1CCCC[C@@H]1c1ccccn1 ZINC000072127145 191043276 /nfs/dbraw/zinc/04/32/76/191043276.db2.gz KFXTZSPWKHBEBF-MRXNPFEDSA-N 1 2 322.239 4.511 50 0 DJAALO Clc1cncc(Cl)c1C[N@H+]1CCCC[C@@H]1c1ccccn1 ZINC000072127145 191043277 /nfs/dbraw/zinc/04/32/77/191043277.db2.gz KFXTZSPWKHBEBF-MRXNPFEDSA-N 1 2 322.239 4.511 50 0 DJAALO Fc1ccc(C(F)(F)F)cc1C[N@@H+]1CCC[C@H]1c1ccccn1 ZINC000072161770 191061800 /nfs/dbraw/zinc/06/18/00/191061800.db2.gz RCTGFYYYNWNKLA-INIZCTEOSA-N 1 2 324.321 4.577 50 0 DJAALO Fc1ccc(C(F)(F)F)cc1C[N@H+]1CCC[C@H]1c1ccccn1 ZINC000072161770 191061801 /nfs/dbraw/zinc/06/18/01/191061801.db2.gz RCTGFYYYNWNKLA-INIZCTEOSA-N 1 2 324.321 4.577 50 0 DJAALO Cc1cccn2cc(COc3ccc(-c4ccccc4)cc3)[nH+]c12 ZINC000001448926 180867536 /nfs/dbraw/zinc/86/75/36/180867536.db2.gz VWKSSDHHKFBLKY-UHFFFAOYSA-N 1 2 314.388 4.889 50 0 DJAALO Cc1ccc(-c2[nH+]c3ccc(C)cn3c2NC2CCCCC2)o1 ZINC000006733109 181379986 /nfs/dbraw/zinc/37/99/86/181379986.db2.gz KBFPRRJAWUHZFM-UHFFFAOYSA-N 1 2 309.413 4.956 50 0 DJAALO Fc1ccc(F)c(C[N@@H+]2CCC[C@H]2c2ccc(Cl)cc2)c1 ZINC000015836678 182020171 /nfs/dbraw/zinc/02/01/71/182020171.db2.gz XEEILCNXXYKUOD-KRWDZBQOSA-N 1 2 307.771 4.955 50 0 DJAALO Fc1ccc(F)c(C[N@H+]2CCC[C@H]2c2ccc(Cl)cc2)c1 ZINC000015836678 182020172 /nfs/dbraw/zinc/02/01/72/182020172.db2.gz 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563430761 /nfs/dbraw/zinc/43/07/61/563430761.db2.gz WGKVRTULYGCEMA-UHFFFAOYSA-N 1 2 312.457 4.797 50 0 DJAALO C[C@H](c1nccs1)n1cc[nH+]c1-c1ccccc1-c1ccco1 ZINC000067691094 563488682 /nfs/dbraw/zinc/48/86/82/563488682.db2.gz AMFFWXXCNQCJMG-CYBMUJFWSA-N 1 2 321.405 4.876 50 0 DJAALO COc1ccc(-c2[nH+]c(-c3ccccc3)c3ccccn32)cc1 ZINC000000078788 563523547 /nfs/dbraw/zinc/52/35/47/563523547.db2.gz BVEJJZAGYWGDOO-UHFFFAOYSA-N 1 2 300.361 4.677 50 0 DJAALO COc1ccc(-c2cc3cc(OC)c(OC)cc3c(C)[nH+]2)cc1C ZINC000000245178 563581112 /nfs/dbraw/zinc/58/11/12/563581112.db2.gz AKGDZLJJJRKIID-UHFFFAOYSA-N 1 2 323.392 4.544 50 0 biogenic DJAALO Cc1cccn2cc(CSc3nc4ccccc4s3)[nH+]c12 ZINC000000276147 563584100 /nfs/dbraw/zinc/58/41/00/563584100.db2.gz HIKBQKLHMYJXSD-UHFFFAOYSA-N 1 2 311.435 4.545 50 0 DJAALO c1ccc(N2CCN(c3ccccc3)[PH+]2c2ccccc2)cc1 ZINC000000535693 563667290 /nfs/dbraw/zinc/66/72/90/563667290.db2.gz YQQXUUBAFVWKEG-UHFFFAOYSA-N 1 2 318.360 4.651 50 0 DJAALO C[C@@H]1C[C@@H]1c1ccc(C[NH2+][C@H](c2ccccc2)c2ccccn2)o1 ZINC000104696414 563674021 /nfs/dbraw/zinc/67/40/21/563674021.db2.gz JMZMXPXOOCUCRF-FYINFDKHSA-N 1 2 318.420 4.677 50 0 DJAALO CCc1[nH+]c2ccccc2c(NC(=O)CCc2ccccc2)c1C ZINC000000980156 563785951 /nfs/dbraw/zinc/78/59/51/563785951.db2.gz NNTGPUJJPLANMW-UHFFFAOYSA-N 1 2 318.420 4.677 50 0 DJAALO CCC[C@H](C)c1c(-c2ccccc2)[nH+]cn1[C@H]1CC[C@H](O)CC1 ZINC000248199675 563883522 /nfs/dbraw/zinc/88/35/22/563883522.db2.gz UNCUQZOOANRHDM-SZMVWBNQSA-N 1 2 312.457 4.930 50 0 DJAALO Cc1ccc(Nc2c(-c3ccncc3)[nH+]c3ccc(C)cn32)cc1 ZINC000002468864 563938136 /nfs/dbraw/zinc/93/81/36/563938136.db2.gz JEZWHQVATBZVEZ-UHFFFAOYSA-N 1 2 314.392 4.757 50 0 DJAALO CCCCn1c2ccccc2n2cc(-c3ccc(F)cc3)[nH+]c21 ZINC000008469214 563948868 /nfs/dbraw/zinc/94/88/68/563948868.db2.gz YRAAQADJPRAPRQ-UHFFFAOYSA-N 1 2 307.372 4.895 50 0 DJAALO CC(=O)c1cc(C[N@@H+]2CCCC[C@H]2c2cccc(F)c2)cs1 ZINC000072139133 191048047 /nfs/dbraw/zinc/04/80/47/191048047.db2.gz 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312.413 4.600 50 0 DJAALO Fc1ccccc1C[N@@H+](Cc1nc2ccccc2s1)C1CC1 ZINC000039992447 183027274 /nfs/dbraw/zinc/02/72/74/183027274.db2.gz NIGADEXYVJNPIN-UHFFFAOYSA-N 1 2 312.413 4.600 50 0 DJAALO CCC[C@H](C)c1c(-c2ccccc2)[nH+]cn1Cc1cnc(C)cn1 ZINC000065409256 184340134 /nfs/dbraw/zinc/34/01/34/184340134.db2.gz TVLFTKHXMABDBY-HNNXBMFYSA-N 1 2 320.440 4.600 50 0 DJAALO CCOC(=O)c1c[nH+]c2ccc(C)cc2c1Nc1ccc(C)cc1 ZINC000000122272 563220663 /nfs/dbraw/zinc/22/06/63/563220663.db2.gz FZWZFNMRHHOZJW-UHFFFAOYSA-N 1 2 320.392 4.772 50 0 DJAALO CC[NH+](CC)c1ccc(Nc2nc(-c3ccncc3)cs2)cc1 ZINC000000246742 563233628 /nfs/dbraw/zinc/23/36/28/563233628.db2.gz CQPYTRZGOUSYKS-UHFFFAOYSA-N 1 2 324.453 4.795 50 0 DJAALO CC(C)c1[nH+]c2ccccc2n1CCOc1ccc(Cl)cc1 ZINC000000472497 563261059 /nfs/dbraw/zinc/26/10/59/563261059.db2.gz FSTQYKSUEUKMKD-UHFFFAOYSA-N 1 2 314.816 4.892 50 0 DJAALO c1ccc(C2=CC(c3ccccc3)(c3ccccc3)[NH+]=CN2)cc1 ZINC000000967310 563272940 /nfs/dbraw/zinc/27/29/40/563272940.db2.gz GNBLRTNCGSKNCV-UHFFFAOYSA-N 1 2 310.400 4.603 50 0 DJAALO CCCCc1[nH+]c2ccccc2n1CCCOc1ccccc1 ZINC000002202173 563301733 /nfs/dbraw/zinc/30/17/33/563301733.db2.gz NTFWNVTXUVTHQA-UHFFFAOYSA-N 1 2 308.425 4.848 50 0 DJAALO Cc1cc(OCCCCCCn2cc[nH+]c2)cc(C)c1Cl ZINC000002903735 563317450 /nfs/dbraw/zinc/31/74/50/563317450.db2.gz FEWIQOGQTZHAHC-UHFFFAOYSA-N 1 2 306.837 4.793 50 0 DJAALO C[N@H+](Cc1cscn1)[C@@H](c1ccccc1)c1ccc(F)cc1 ZINC000032893581 563409142 /nfs/dbraw/zinc/40/91/42/563409142.db2.gz DXPZHDBKVDSPKB-SFHVURJKSA-N 1 2 312.413 4.504 50 0 DJAALO C[N@@H+](Cc1cscn1)[C@@H](c1ccccc1)c1ccc(F)cc1 ZINC000032893581 563409144 /nfs/dbraw/zinc/40/91/44/563409144.db2.gz DXPZHDBKVDSPKB-SFHVURJKSA-N 1 2 312.413 4.504 50 0 DJAALO COc1ccccc1Nc1c(-c2cccs2)[nH+]c2ccccn21 ZINC000035616062 563453390 /nfs/dbraw/zinc/45/33/90/563453390.db2.gz LCJNFFWFKWUZST-UHFFFAOYSA-N 1 2 321.405 4.815 50 0 DJAALO C[C@@H](CCCC(C)(C)O)n1cc[nH+]c1-c1cccc2cnccc21 ZINC000067805646 563491281 /nfs/dbraw/zinc/49/12/81/563491281.db2.gz MKRDCKLFSXCLEU-HNNXBMFYSA-N 1 2 323.440 4.601 50 0 DJAALO C[C@H](c1nc(C(C)(C)C)no1)[N@H+](C)Cc1ccc2ccccc2c1 ZINC000023903909 563585421 /nfs/dbraw/zinc/58/54/21/563585421.db2.gz OQTXXBNURLMDGO-CQSZACIVSA-N 1 2 323.440 4.713 50 0 DJAALO C[C@H](c1nc(C(C)(C)C)no1)[N@@H+](C)Cc1ccc2ccccc2c1 ZINC000023903909 563585425 /nfs/dbraw/zinc/58/54/25/563585425.db2.gz OQTXXBNURLMDGO-CQSZACIVSA-N 1 2 323.440 4.713 50 0 DJAALO CC(C)n1c2ccccc2[nH+]c1NCc1c[nH]c2ccccc12 ZINC000000521667 563664076 /nfs/dbraw/zinc/66/40/76/563664076.db2.gz QCYQUGKYGHZJKA-UHFFFAOYSA-N 1 2 304.397 4.711 50 0 DJAALO Cc1ccc(-c2ccnc(-c3cc4ccccc4o3)n2)c(C)[nH+]1 ZINC000215527801 563706208 /nfs/dbraw/zinc/70/62/08/563706208.db2.gz OHGOJZJDMYMIDF-UHFFFAOYSA-N 1 2 301.349 4.569 50 0 DJAALO CC[N@@H+](Cc1cc(-c2ccco2)on1)Cc1ccc(Cl)s1 ZINC000053096619 563821022 /nfs/dbraw/zinc/82/10/22/563821022.db2.gz ORGMHBPJXIZYFD-UHFFFAOYSA-N 1 2 322.817 4.672 50 0 DJAALO CC[N@H+](Cc1cc(-c2ccco2)on1)Cc1ccc(Cl)s1 ZINC000053096619 563821026 /nfs/dbraw/zinc/82/10/26/563821026.db2.gz ORGMHBPJXIZYFD-UHFFFAOYSA-N 1 2 322.817 4.672 50 0 DJAALO Cc1ccc2c(c1)c1c3n2CC[N@H+](Cc2ccccc2)[C@@H]3CCC1 ZINC000055141708 563879063 /nfs/dbraw/zinc/87/90/63/563879063.db2.gz FLUMPRXPCVENMB-OAQYLSRUSA-N 1 2 316.448 4.843 50 0 biogenic DJAALO Cc1ccc2c(c1)c1c3n2CC[N@@H+](Cc2ccccc2)[C@@H]3CCC1 ZINC000055141708 563879064 /nfs/dbraw/zinc/87/90/64/563879064.db2.gz FLUMPRXPCVENMB-OAQYLSRUSA-N 1 2 316.448 4.843 50 0 biogenic DJAALO CC(C)CCc1nc(CSc2[nH+]cc3ccccn32)cs1 ZINC000170594514 563907181 /nfs/dbraw/zinc/90/71/81/563907181.db2.gz MVHCJZNCBUCTJR-UHFFFAOYSA-N 1 2 317.483 4.672 50 0 DJAALO CCCc1nc(C[N@@H+]2CC(C)(C)[C@H]2c2cccs2)cs1 ZINC000253419957 563925178 /nfs/dbraw/zinc/92/51/78/563925178.db2.gz NAMMITSINBJRQL-OAHLLOKOSA-N 1 2 306.500 4.740 50 0 DJAALO CCCc1nc(C[N@H+]2CC(C)(C)[C@H]2c2cccs2)cs1 ZINC000253419957 563925179 /nfs/dbraw/zinc/92/51/79/563925179.db2.gz NAMMITSINBJRQL-OAHLLOKOSA-N 1 2 306.500 4.740 50 0 DJAALO Cc1cnc(C[NH2+][C@H](c2ccccc2)c2cccc(Cl)c2)o1 ZINC000095966860 563933024 /nfs/dbraw/zinc/93/30/24/563933024.db2.gz ZXHAUDOIJOQARH-GOSISDBHSA-N 1 2 312.800 4.516 50 0 DJAALO CC(C)c1noc([C@@H](C)[NH2+]C(c2ccccc2)c2ccccc2)n1 ZINC000069737512 563954283 /nfs/dbraw/zinc/95/42/83/563954283.db2.gz UTMCDCBUIMTKSX-OAHLLOKOSA-N 1 2 321.424 4.633 50 0 DJAALO CC1CCN(c2nc(NC3CCCCC3)c3ccccc3[nH+]2)CC1 ZINC000041152775 563955875 /nfs/dbraw/zinc/95/58/75/563955875.db2.gz NSCCHQLTFZLRKP-UHFFFAOYSA-N 1 2 324.472 4.611 50 0 DJAALO Cc1ccc(C[N@@H+](C)Cc2nc3ccccc3c(C)c2Cl)o1 ZINC000009594069 563957144 /nfs/dbraw/zinc/95/71/44/563957144.db2.gz NLNYPYNMHSUVMX-UHFFFAOYSA-N 1 2 314.816 4.730 50 0 DJAALO Cc1ccc(C[N@H+](C)Cc2nc3ccccc3c(C)c2Cl)o1 ZINC000009594069 563957145 /nfs/dbraw/zinc/95/71/45/563957145.db2.gz NLNYPYNMHSUVMX-UHFFFAOYSA-N 1 2 314.816 4.730 50 0 DJAALO Cc1csc(C[N@@H+]([C@@H](C)c2ccccc2Cl)C2CC2)n1 ZINC000078971059 185137118 /nfs/dbraw/zinc/13/71/18/185137118.db2.gz OFYPUNGOQCOSGZ-LBPRGKRZSA-N 1 2 306.862 4.831 50 0 DJAALO Cc1csc(C[N@H+]([C@@H](C)c2ccccc2Cl)C2CC2)n1 ZINC000078971059 185137119 /nfs/dbraw/zinc/13/71/19/185137119.db2.gz OFYPUNGOQCOSGZ-LBPRGKRZSA-N 1 2 306.862 4.831 50 0 DJAALO Cc1csc(C[N@@H+]([C@H](C)c2ccccc2Cl)C2CC2)n1 ZINC000078971063 185137210 /nfs/dbraw/zinc/13/72/10/185137210.db2.gz OFYPUNGOQCOSGZ-GFCCVEGCSA-N 1 2 306.862 4.831 50 0 DJAALO Cc1csc(C[N@H+]([C@H](C)c2ccccc2Cl)C2CC2)n1 ZINC000078971063 185137211 /nfs/dbraw/zinc/13/72/11/185137211.db2.gz OFYPUNGOQCOSGZ-GFCCVEGCSA-N 1 2 306.862 4.831 50 0 DJAALO CCN(Cc1[nH+]ccn1Cc1ccccc1)c1cc(C)ccc1C ZINC000089969406 185272342 /nfs/dbraw/zinc/27/23/42/185272342.db2.gz GPBTVOBDYHLXMA-UHFFFAOYSA-N 1 2 319.452 4.575 50 0 DJAALO Cn1cc(-c2[nH]cc[nH+]2)c(-c2ccc(C3CCCCC3)cc2)n1 ZINC000072156855 191061338 /nfs/dbraw/zinc/06/13/38/191061338.db2.gz QXIIRZCESJMEAF-UHFFFAOYSA-N 1 2 306.413 4.525 50 0 DJAALO c1ccc2[nH]c(CCCCCCc3[nH]c4ccccc4[nH+]3)nc2c1 ZINC000002025620 180906902 /nfs/dbraw/zinc/90/69/02/180906902.db2.gz KVDIHIFDFVNDIR-UHFFFAOYSA-N 1 2 318.424 4.785 50 0 DJAALO Cc1ccccc1Nc1c(-c2ccccc2O)[nH+]c2ccccn21 ZINC000003911563 181057600 /nfs/dbraw/zinc/05/76/00/181057600.db2.gz CLZFOVQBBYTOQD-UHFFFAOYSA-N 1 2 315.376 4.759 50 0 DJAALO Cc1ccc(-c2cn3cc(-c4cccc(Cl)c4)[nH+]c3n2C)cc1 ZINC000004678459 181135313 /nfs/dbraw/zinc/13/53/13/181135313.db2.gz FTGDPAQFEBIKLX-UHFFFAOYSA-N 1 2 321.811 4.969 50 0 DJAALO CC(C)(C)[C@H]1CCc2[nH+]c3sc4c(c3c(N)c2C1)CCCC4 ZINC000004721798 181142261 /nfs/dbraw/zinc/14/22/61/181142261.db2.gz IMKUDKQDFZSLMA-NSHDSACASA-N 1 2 314.498 4.908 50 0 DJAALO CC(C)(C)Cc1[nH+]c2ccccc2n1CCOc1ccccc1 ZINC000005545659 181255389 /nfs/dbraw/zinc/25/53/89/181255389.db2.gz JRGCHGMKCOCLQG-UHFFFAOYSA-N 1 2 308.425 4.704 50 0 DJAALO CC(=O)[C@H](c1ccccc1)C1=[NH+]C(C)(C)Cc2cc(C)c(C)cc21 ZINC000005926747 181296644 /nfs/dbraw/zinc/29/66/44/181296644.db2.gz XZJVLPNJRQAAFY-HXUWFJFHSA-N 1 2 319.448 4.800 50 0 DJAALO CCCCn1c2ccccc2[nH+]c1NCc1ccc(OCC)cc1 ZINC000016319831 182040310 /nfs/dbraw/zinc/04/03/10/182040310.db2.gz GAWFNQKZMNSTCS-UHFFFAOYSA-N 1 2 323.440 4.847 50 0 DJAALO CCCc1cc([C@@H]2CCC[N@@H+]2Cc2ccc(Cl)cc2)no1 ZINC000021720664 182285744 /nfs/dbraw/zinc/28/57/44/182285744.db2.gz RULBCZOMVPYUCN-KRWDZBQOSA-N 1 2 304.821 4.618 50 0 DJAALO CCCc1cc([C@@H]2CCC[N@H+]2Cc2ccc(Cl)cc2)no1 ZINC000021720664 182285745 /nfs/dbraw/zinc/28/57/45/182285745.db2.gz RULBCZOMVPYUCN-KRWDZBQOSA-N 1 2 304.821 4.618 50 0 DJAALO CC1(C)Cc2ccccc2/C(=C/c2ccc3ccccc3n2)[NH2+]1 ZINC000100074260 193794838 /nfs/dbraw/zinc/79/48/38/193794838.db2.gz QZROXBDCBHHFLR-MOSHPQCFSA-N 1 2 300.405 4.657 50 0 DJAALO Cc1oc(-c2ccccc2)nc1C[NH2+][C@@H](C)c1ccccc1F ZINC000040040805 183028909 /nfs/dbraw/zinc/02/89/09/183028909.db2.gz WKSXSOVJXMAOIY-ZDUSSCGKSA-N 1 2 310.372 4.640 50 0 DJAALO c1ccc2c(c1)[nH]c1c2CC[N@@H+](Cc2ccc3ccccc3c2)C1 ZINC000001227872 563280102 /nfs/dbraw/zinc/28/01/02/563280102.db2.gz SCMPLKKWBHQXDR-UHFFFAOYSA-N 1 2 312.416 4.879 50 0 DJAALO c1ccc2c(c1)[nH]c1c2CC[N@H+](Cc2ccc3ccccc3c2)C1 ZINC000001227872 563280105 /nfs/dbraw/zinc/28/01/05/563280105.db2.gz SCMPLKKWBHQXDR-UHFFFAOYSA-N 1 2 312.416 4.879 50 0 DJAALO CCc1ccc(C[N@@H+](Cc2ccsc2)Cc2ccco2)nc1 ZINC000055119853 563471659 /nfs/dbraw/zinc/47/16/59/563471659.db2.gz LFURDGHAGALWBY-UHFFFAOYSA-N 1 2 312.438 4.501 50 0 DJAALO CCc1ccc(C[N@H+](Cc2ccsc2)Cc2ccco2)nc1 ZINC000055119853 563471662 /nfs/dbraw/zinc/47/16/62/563471662.db2.gz LFURDGHAGALWBY-UHFFFAOYSA-N 1 2 312.438 4.501 50 0 DJAALO C[C@@H](c1nccs1)n1cc[nH+]c1-c1ccccc1-c1ccco1 ZINC000067691093 563488787 /nfs/dbraw/zinc/48/87/87/563488787.db2.gz AMFFWXXCNQCJMG-ZDUSSCGKSA-N 1 2 321.405 4.876 50 0 DJAALO C[C@H](CCCC(C)(C)O)n1cc[nH+]c1-c1cccc2cnccc21 ZINC000067805647 563491519 /nfs/dbraw/zinc/49/15/19/563491519.db2.gz MKRDCKLFSXCLEU-OAHLLOKOSA-N 1 2 323.440 4.601 50 0 DJAALO CCOc1ccc(-c2cc3cc(OC)c(OC)cc3c(C)[nH+]2)cc1 ZINC000000245172 563581202 /nfs/dbraw/zinc/58/12/02/563581202.db2.gz CNBDLWUHZPPYIC-UHFFFAOYSA-N 1 2 323.392 4.626 50 0 DJAALO Cc1cc(C)c(NC(=O)Cc2coc3c2ccc(C)c3C)c(C)[nH+]1 ZINC000048361889 563697398 /nfs/dbraw/zinc/69/73/98/563697398.db2.gz IZEBOMARZRDBGT-UHFFFAOYSA-N 1 2 322.408 4.551 50 0 DJAALO Clc1nc2ccccc2cc1C[N@@H+]1CCc2sccc2C1 ZINC000025309987 563725967 /nfs/dbraw/zinc/72/59/67/563725967.db2.gz XTXCOPAZEKMWSW-UHFFFAOYSA-N 1 2 314.841 4.508 50 0 DJAALO Clc1nc2ccccc2cc1C[N@H+]1CCc2sccc2C1 ZINC000025309987 563725969 /nfs/dbraw/zinc/72/59/69/563725969.db2.gz XTXCOPAZEKMWSW-UHFFFAOYSA-N 1 2 314.841 4.508 50 0 DJAALO Cc1cc(C)c(NC(=O)c2ccc(-c3ccc(F)cc3)o2)c(C)[nH+]1 ZINC000121114847 563834336 /nfs/dbraw/zinc/83/43/36/563834336.db2.gz JWJIVHCWKQQLDA-UHFFFAOYSA-N 1 2 324.355 4.658 50 0 DJAALO O=C(CCCC1CCCCC1)Nc1ccc(-c2c[nH]c[nH+]2)cc1 ZINC000007738185 563918594 /nfs/dbraw/zinc/91/85/94/563918594.db2.gz JVFJNZUWTXXDBD-UHFFFAOYSA-N 1 2 311.429 4.766 50 0 DJAALO Cc1ccn2c(c1)[nH+]c(-c1ccc(O)cc1)c2Nc1ccccc1 ZINC000035615720 563923837 /nfs/dbraw/zinc/92/38/37/563923837.db2.gz AKROWHHGTXUIOX-UHFFFAOYSA-N 1 2 315.376 4.759 50 0 DJAALO Cc1cccc2[nH+]c(CSc3nc4ccccc4s3)cn21 ZINC000002608246 563939347 /nfs/dbraw/zinc/93/93/47/563939347.db2.gz FSZIMBDXCLVSBN-UHFFFAOYSA-N 1 2 311.435 4.545 50 0 DJAALO c1ccc(C([NH2+]Cc2nc3ccccc3o2)c2ccccc2)cc1 ZINC000008319902 563947879 /nfs/dbraw/zinc/94/78/79/563947879.db2.gz RACQLJCVXXGRME-UHFFFAOYSA-N 1 2 314.388 4.707 50 0 DJAALO