smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC[NH+](CC)CCc1c2ccccc2[nH]c1-c1ccccc1 ZINC000001489862 169709651 /nfs/dbraw/zinc/70/96/51/169709651.db2.gz PULCEOFVPAHMNA-UHFFFAOYSA-N 1 0 292.426 4.719 1 0 CJAFRO C(=C/[C@@H]1C[NH+]2CCC1CC2)\c1ccc(-c2ccccc2)cc1 ZINC000003795454 560189561 /nfs/dbraw/zinc/18/95/61/560189561.db2.gz OBORHRVWTIDYCG-OGECGYFKSA-N 1 0 289.422 4.709 1 0 in-vitro CJAFRO c1ccc(-c2ccc(CC[C@@H]3C[NH+]4CCC3CC4)cc2)cc1 ZINC000003795456 560189552 /nfs/dbraw/zinc/18/95/52/560189552.db2.gz DZTCLALNSKOSGM-OAQYLSRUSA-N 1 0 291.438 4.628 1 0 in-vitro CJAFRO C[NH+](C)C[C@H]1[C@H]2CC[C@H](C2)[C@@H]1c1ccc2ccccc2c1 ZINC000003994081 169927763 /nfs/dbraw/zinc/92/77/63/169927763.db2.gz NWCPOGFPLUASJD-RNQOJCNYSA-N 1 0 279.427 4.531 1 0 CJAFRO CCCCCCc1ccccc1OCC[NH+](CC)CC ZINC000005792457 170140657 /nfs/dbraw/zinc/14/06/57/170140657.db2.gz FMALAXVQSYCBOO-UHFFFAOYSA-N 1 0 277.452 4.530 1 0 CJAFRO Clc1cc(Cl)c(Cl)c2s[s+]nc21 ZINC000005810652 170141951 /nfs/dbraw/zinc/14/19/51/170141951.db2.gz OWELWHSTLBBHRZ-UHFFFAOYSA-N 1 0 257.574 4.599 1 0 CJAFRO C[C@@H]1S[C@H](c2ccccc2F)N2Cc3ccccc3[NH+]=C12 ZINC000006040683 170170760 /nfs/dbraw/zinc/17/07/60/170170760.db2.gz RISATPIJHQZPEZ-APPDUMDISA-N 1 0 298.386 4.505 1 0 CJAFRO CSc1ccc(Sc2ccccc2C[NH+](C)C)cc1 ZINC000006177287 170180684 /nfs/dbraw/zinc/18/06/84/170180684.db2.gz DVFKWYNNNBWGRC-UHFFFAOYSA-N 1 0 289.469 4.621 1 0 CJAFRO CC[NH2+]C(c1ccccc1)(c1ccccc1)c1ccccc1 ZINC000006438733 170201604 /nfs/dbraw/zinc/20/16/04/170201604.db2.gz KYBLIFDCMOAZIH-UHFFFAOYSA-N 1 0 287.406 4.588 1 0 in-vivo CJAFRO C[C@H](C1=C(CC[NH+](C)C)Cc2ccccc21)c1ccccc1 ZINC000013493497 170556784 /nfs/dbraw/zinc/55/67/84/170556784.db2.gz QOMMMTAFQPGRCW-INIZCTEOSA-N 1 0 291.438 4.752 1 0 CJAFRO Cc1cccc(OCc2ccc(C[NH+]3CCCCC3)cc2)c1 ZINC000013517658 170557294 /nfs/dbraw/zinc/55/72/94/170557294.db2.gz HTUDAYTYQSUADN-UHFFFAOYSA-N 1 0 295.426 4.560 1 0 CJAFRO C[NH2+]CC[C@H](Oc1cccc2ccccc21)c1ccccc1 ZINC000013588057 170566035 /nfs/dbraw/zinc/56/60/35/170566035.db2.gz IUSCPVMMEKQANO-IBGZPJMESA-N 1 0 291.394 4.569 1 0 CJAFRO CCC1=[NH+][C@](CC)(c2ccccc2)c2ccccc2CN1C ZINC000013600332 170568075 /nfs/dbraw/zinc/56/80/75/170568075.db2.gz ZOZQNZQTFWPDPP-HXUWFJFHSA-N 1 0 292.426 4.594 1 0 CJAFRO C(=C/[C@H]1C[NH+]2CCC1CC2)\c1ccc(-c2ccccc2)cc1 ZINC000013757131 560220316 /nfs/dbraw/zinc/22/03/16/560220316.db2.gz OBORHRVWTIDYCG-MAIVGLDJSA-N 1 0 289.422 4.709 1 0 in-vitro CJAFRO c1ccc(-c2ccc(CC[C@H]3C[NH+]4CCC3CC4)cc2)cc1 ZINC000013757135 170589687 /nfs/dbraw/zinc/58/96/87/170589687.db2.gz DZTCLALNSKOSGM-NRFANRHFSA-N 1 0 291.438 4.628 1 0 in-vitro CJAFRO CCC[N@H+](Cc1ccccc1)[C@@H]1CCc2c(F)cccc2C1 ZINC000013760017 581094197 /nfs/dbraw/zinc/09/41/97/581094197.db2.gz IZRKKTGXKLIJDE-GOSISDBHSA-N 1 0 297.417 4.595 1 0 CJAFRO CC1(C)CCC[N@H+](CCC[C@H]2CCc3ccccc32)C1 ZINC000013781271 170593709 /nfs/dbraw/zinc/59/37/09/170593709.db2.gz ZFJWMMOBMJCSGW-KRWDZBQOSA-N 1 0 271.448 4.619 1 0 CJAFRO CCC1=C[C@@H]2Cc3[nH+]c4cccc(C)c4c(N)c3[C@H](C1)C2 ZINC000013799823 170595582 /nfs/dbraw/zinc/59/55/82/170595582.db2.gz BQFPNTRMMCXTTQ-UONOGXRCSA-N 1 0 278.399 4.512 1 0 CJAFRO c1ccc(Cc2ccc(C3CC([NH+]4CCCC4)C3)cc2)cc1 ZINC000013805418 581092100 /nfs/dbraw/zinc/09/21/00/581092100.db2.gz UZKNGJDVPHHCPI-UHFFFAOYSA-N 1 0 291.438 4.619 1 0 CJAFRO c1c2ccccc2sc1C1([NH+]2CCCC2)CCCC1 ZINC000013826809 170601088 /nfs/dbraw/zinc/60/10/88/170601088.db2.gz YXPHLASIKQLEHR-UHFFFAOYSA-N 1 0 271.429 4.766 1 0 CJAFRO Cc1cc(N2CCCCC2)c2[nH]c(-c3ccccc3)cc2[nH+]1 ZINC000013835028 134691044 /nfs/dbraw/zinc/69/10/44/134691044.db2.gz FOSDWGMVXWNOFC-UHFFFAOYSA-N 1 0 291.398 4.529 1 0 CJAFRO CCC1=C[C@H]2Cc3[nH+]c4cccc(C)c4c(N)c3[C@@H](C1)C2 ZINC000013835507 170603270 /nfs/dbraw/zinc/60/32/70/170603270.db2.gz BQFPNTRMMCXTTQ-KGLIPLIRSA-N 1 0 278.399 4.512 1 0 CJAFRO CCC[NH+](CCC)[C@@H]1CCc2cc3ccccc3c(O)c2C1 ZINC000026174491 171474838 /nfs/dbraw/zinc/47/48/38/171474838.db2.gz TXKDLYBWCJNMHU-QGZVFWFLSA-N 1 0 297.442 4.525 1 0 in-vivo CJAFRO C[NH+](C)C[C@H]1[C@@H]2CC[C@@H](C2)[C@@H]1c1cccc2ccccc21 ZINC000026973753 171504586 /nfs/dbraw/zinc/50/45/86/171504586.db2.gz OGDCBGGLUZRVAG-GIYDNNGJSA-N 1 0 279.427 4.531 1 0 CJAFRO CCC1=C[C@@H]2Cc3[nH+]c4cccc(Cl)c4c(N)c3[C@H](C1)C2 ZINC000027523176 171519138 /nfs/dbraw/zinc/51/91/38/171519138.db2.gz CCZAEYNRTVFBFH-NWDGAFQWSA-N 1 0 298.817 4.857 1 0 CJAFRO CCCC[C@H]1[C@@H]2CC[C@H](C[C@H]1c1ccc(C)cc1)[N@@H+]2C ZINC000027556155 171520977 /nfs/dbraw/zinc/52/09/77/171520977.db2.gz BGNPBRDPWFXAKX-YRXWBPOGSA-N 1 0 271.448 4.752 1 0 CJAFRO CCCC[NH+](CCCC)[C@H]1CCc2c(O)cccc2[C@H]1C ZINC000027705640 171529299 /nfs/dbraw/zinc/52/92/99/171529299.db2.gz KNDMZJVUUBNEJK-QAPCUYQASA-N 1 0 289.463 4.713 1 0 CJAFRO c1ccc(C[NH2+]CC2c3ccccc3Cc3ccccc32)cc1 ZINC000027729199 171530984 /nfs/dbraw/zinc/53/09/84/171530984.db2.gz PJLWLZAKVLPHRL-UHFFFAOYSA-N 1 0 299.417 4.513 1 0 in-vivo CJAFRO C[C@]12[NH2+][C@H](Cc3ccc(-c4ccccc4)cc31)c1ccccc12 ZINC000027889779 518185661 /nfs/dbraw/zinc/18/56/61/518185661.db2.gz HGQLLIBHYSBEOQ-FGZHOGPDSA-N 1 0 297.401 4.818 1 0 CJAFRO C[NH2+]CC[C@H](Oc1ccc2sccc2c1)c1ccccc1 ZINC000028366330 171557056 /nfs/dbraw/zinc/55/70/56/171557056.db2.gz VQXLGPJBDJYSCX-KRWDZBQOSA-N 1 0 297.423 4.631 1 0 CJAFRO C[NH2+]CC[C@@H](Oc1ccc2ccsc2c1)c1ccccc1 ZINC000028378245 171557073 /nfs/dbraw/zinc/55/70/73/171557073.db2.gz ONYJLZHVQXCGPF-QGZVFWFLSA-N 1 0 297.423 4.631 1 0 CJAFRO C[NH2+]CC[C@@H](Oc1ccc2sccc2c1)c1ccccc1 ZINC000028378924 171557899 /nfs/dbraw/zinc/55/78/99/171557899.db2.gz VQXLGPJBDJYSCX-QGZVFWFLSA-N 1 0 297.423 4.631 1 0 CJAFRO [NH3+]C[C@H](c1ccccc1)c1ccc(Oc2ccccc2)cc1 ZINC000028654128 171569658 /nfs/dbraw/zinc/56/96/58/171569658.db2.gz JNOVDDZHFONGKJ-HXUWFJFHSA-N 1 0 289.378 4.570 1 0 CJAFRO [NH3+]C[C@H](c1ccccc1)c1cccc(Oc2ccccc2)c1 ZINC000028654134 171569692 /nfs/dbraw/zinc/56/96/92/171569692.db2.gz GKQALOYGTNLYGQ-HXUWFJFHSA-N 1 0 289.378 4.570 1 0 CJAFRO CC1(C)CCC[N@H+](CCCc2cccc3cc(O)ccc32)C1 ZINC000028711313 171571502 /nfs/dbraw/zinc/57/15/02/171571502.db2.gz PZHDEYOXRGMVJB-UHFFFAOYSA-N 1 0 297.442 4.600 1 0 CJAFRO CCC[NH+](CCC)[C@@H]1C[C@H]1c1cccc2ccsc21 ZINC000029243193 171591522 /nfs/dbraw/zinc/59/15/22/171591522.db2.gz UMCFFUNDFPUJQG-JKSUJKDBSA-N 1 0 273.445 4.879 1 0 CJAFRO CCC[NH+](CCC)[C@H]1C[C@H]1c1cccc2ccsc21 ZINC000029243200 171591478 /nfs/dbraw/zinc/59/14/78/171591478.db2.gz UMCFFUNDFPUJQG-HOTGVXAUSA-N 1 0 273.445 4.879 1 0 CJAFRO CCC[NH+](CCC)[C@@H]1C[C@@H]1c1cccc(Cl)c1Cl ZINC000029309206 171592995 /nfs/dbraw/zinc/59/29/95/171592995.db2.gz QLYSWDILAIANPC-TZMCWYRMSA-N 1 0 286.246 4.971 1 0 CJAFRO C[NH+](C)[C@@H]1CC[C@@H](c2ccc(Cl)cc2)c2ccccc21 ZINC000029320567 171593621 /nfs/dbraw/zinc/59/36/21/171593621.db2.gz VBGHDLDPLPNLTB-MAUKXSAKSA-N 1 0 285.818 4.868 1 0 CJAFRO [NH3+][C@H]1CC[C@@H](c2ccc(C(F)(F)F)cc2)c2ccccc21 ZINC000029321369 171593566 /nfs/dbraw/zinc/59/35/66/171593566.db2.gz MKWDHOIMXSAWHY-BBRMVZONSA-N 1 0 291.316 4.631 1 0 CJAFRO C[NH+](C)C(C)(C)CN1c2ccccc2Sc2ccccc21 ZINC000029332212 134755032 /nfs/dbraw/zinc/75/50/32/134755032.db2.gz WAOPHTAIVSNOGX-UHFFFAOYSA-N 1 0 298.455 4.630 1 0 CJAFRO C[NH2+][C@H]1C[C@H](c2ccc(C(F)(F)F)cc2)c2ccccc21 ZINC000029480020 171599792 /nfs/dbraw/zinc/59/97/92/171599792.db2.gz LWEQYGNLARYEPA-CVEARBPZSA-N 1 0 291.316 4.502 1 0 CJAFRO C[NH+](C)[C@H]1C[C@@H](c2ccc(F)c(Cl)c2)c2ccccc21 ZINC000029484434 171600530 /nfs/dbraw/zinc/60/05/30/171600530.db2.gz CHQOEOMRUNXRRS-YOEHRIQHSA-N 1 0 289.781 4.617 1 0 CJAFRO c1ccc2c(c1)CC[C@@H]1CCCC[C@@]21[NH+]1CCCCC1 ZINC000029571793 171604369 /nfs/dbraw/zinc/60/43/69/171604369.db2.gz NAJSYLVUFCQREO-HKUYNNGSSA-N 1 0 269.432 4.504 1 0 CJAFRO CCn1c(C=C2C=C(C)CC(C)(C)C2)[o+]c2ccccc21 ZINC000033246254 171775123 /nfs/dbraw/zinc/77/51/23/171775123.db2.gz OFJQJIFMZWGDPZ-RVDMUPIBSA-N 1 0 282.407 4.890 1 0 CJAFRO Clc1ccc([C@H](Cc2ccccc2)[C@H]2CCCC[NH2+]2)cc1 ZINC000035090448 171973095 /nfs/dbraw/zinc/97/30/95/171973095.db2.gz SOCRIYWOGGANHT-RBUKOAKNSA-N 1 0 299.845 4.808 1 0 in-vitro CJAFRO Clc1ccc([C@H](C2CCCC2)[C@H]2CCCC[NH2+]2)cc1 ZINC000035090480 171973293 /nfs/dbraw/zinc/97/32/93/171973293.db2.gz ZHNMSSREJSABQA-SJORKVTESA-N 1 0 277.839 4.756 1 0 in-vitro CJAFRO CC(C)C[C@@H](c1ccc(Cl)cc1)[C@H]1CCCC[NH2+]1 ZINC000035090562 171973116 /nfs/dbraw/zinc/97/31/16/171973116.db2.gz UWHKVOABKKOHHU-JKSUJKDBSA-N 1 0 265.828 4.612 1 0 in-vitro CJAFRO CC(C)C[C@H](c1cccc(Cl)c1)[C@H]1CCCC[NH2+]1 ZINC000035090572 171973366 /nfs/dbraw/zinc/97/33/66/171973366.db2.gz BRQZSYKMAXVFLP-HZPDHXFCSA-N 1 0 265.828 4.612 1 0 in-vitro CJAFRO Cc1ccc([C@H]2C[C@H]3CC[C@@H]([C@H]2c2ccccc2)[N@@H+]3C)cc1 ZINC000036093281 172437429 /nfs/dbraw/zinc/43/74/29/172437429.db2.gz YJWQTICONBXOHT-CGXNFDGLSA-N 1 0 291.438 4.729 1 0 CJAFRO C[NH+](C)C1=C2C=CC=C[C@@H]2/C(=C2/C=Cc3ccccc32)C=C1 ZINC000038142109 174134216 /nfs/dbraw/zinc/13/42/16/174134216.db2.gz UNSPDTPVYIUDOF-JLMFCZBYSA-N 1 0 285.390 4.595 1 0 CJAFRO CCc1cc2c(s1)C[N@H+](CC)C[C@@H]2c1ccc(C)cc1 ZINC000038157538 174134393 /nfs/dbraw/zinc/13/43/93/174134393.db2.gz BREFLLKTEFJVOH-QGZVFWFLSA-N 1 0 285.456 4.586 1 0 CJAFRO CCc1cc2c(s1)C[N@H+](CC)C[C@H]2c1ccc(C)cc1 ZINC000038157539 174134710 /nfs/dbraw/zinc/13/47/10/174134710.db2.gz BREFLLKTEFJVOH-KRWDZBQOSA-N 1 0 285.456 4.586 1 0 CJAFRO C[N@H+]1Cc2sccc2[C@H](c2ccc(Cl)cc2Cl)C1 ZINC000038157578 174135061 /nfs/dbraw/zinc/13/50/61/174135061.db2.gz FQZOLGKCSYLHQA-LBPRGKRZSA-N 1 0 298.238 4.632 1 0 CJAFRO C[N@H+]1Cc2sccc2[C@@H](c2ccc(Cl)cc2Cl)C1 ZINC000038157579 174135118 /nfs/dbraw/zinc/13/51/18/174135118.db2.gz FQZOLGKCSYLHQA-GFCCVEGCSA-N 1 0 298.238 4.632 1 0 CJAFRO c1cc2c[n+](c1)CCCCCCCCCCCCC2 ZINC000039181106 174165270 /nfs/dbraw/zinc/16/52/70/174165270.db2.gz WDPTXOFEUOXXKT-UHFFFAOYSA-N 1 0 260.445 4.821 1 0 CJAFRO CCn1c2ccccc2c2c1[C@@](C)(CC[NH+](C)C)CCCC2 ZINC000039202903 174165529 /nfs/dbraw/zinc/16/55/29/174165529.db2.gz WAJZTZLKDLYMOJ-HXUWFJFHSA-N 1 0 298.474 4.597 1 0 CJAFRO CCn1c2ccccc2c2c1[C@](C)(CC[NH+](C)C)CCCC2 ZINC000039202904 174165434 /nfs/dbraw/zinc/16/54/34/174165434.db2.gz WAJZTZLKDLYMOJ-FQEVSTJZSA-N 1 0 298.474 4.597 1 0 CJAFRO [NH3+]CCc1c2cc(Cl)ccc2sc1-c1ccccc1 ZINC000039223367 174167000 /nfs/dbraw/zinc/16/70/00/174167000.db2.gz QJLAHBBZSXIXJK-UHFFFAOYSA-N 1 0 287.815 4.723 1 0 CJAFRO CC[NH+](CC)[C@@H]1C[C@H](Oc2ccccc2C)c2ccccc21 ZINC000040424073 174258561 /nfs/dbraw/zinc/25/85/61/174258561.db2.gz VQTWAJKQIHYINF-QUCCMNQESA-N 1 0 295.426 4.902 1 0 CJAFRO CCCCCCNc1[nH+]ccc2[nH]c3ccccc3c21 ZINC000040424808 174258780 /nfs/dbraw/zinc/25/87/80/174258780.db2.gz OUUFORIAIYLPKV-UHFFFAOYSA-N 1 0 267.376 4.708 1 0 CJAFRO C[N@@H+]1CCc2ccccc2[C@@H]1Cc1ccc2ccccc2c1 ZINC000040576120 174341643 /nfs/dbraw/zinc/34/16/43/174341643.db2.gz YMXVNXYWTBATPP-NRFANRHFSA-N 1 0 287.406 4.612 1 0 CJAFRO C[N@@H+]1CCc2ccccc2[C@H]1Cc1ccc2ccccc2c1 ZINC000040576122 174341625 /nfs/dbraw/zinc/34/16/25/174341625.db2.gz YMXVNXYWTBATPP-OAQYLSRUSA-N 1 0 287.406 4.612 1 0 CJAFRO COc1cccc([C@]23CC[C@H](C2)[N@H+](CC=C(C)C)CCC3)c1 ZINC000040646296 174364810 /nfs/dbraw/zinc/36/48/10/174364810.db2.gz BGWJWORNIMWAQI-UYAOXDASSA-N 1 0 299.458 4.548 1 0 CJAFRO C[C@@H](C1CCCCC1)[N@H+](C)Cc1cc2ccccc2[nH]1 ZINC000040846787 581094924 /nfs/dbraw/zinc/09/49/24/581094924.db2.gz UKIMHUAMNKODDM-AWEZNQCLSA-N 1 0 270.420 4.569 1 0 CJAFRO CSc1ccc(Oc2ccc(C)cc2C[NH+](C)C)cc1 ZINC000040950993 174438278 /nfs/dbraw/zinc/43/82/78/174438278.db2.gz IXKQQWWJUVKHPB-UHFFFAOYSA-N 1 0 287.428 4.571 1 0 CJAFRO c1ccc(CC[C@H]2CCC[C@@H](c3ccccc3)[NH2+]2)cc1 ZINC000040979369 174445114 /nfs/dbraw/zinc/44/51/14/174445114.db2.gz XGLFGUGZHLINOL-MOPGFXCFSA-N 1 0 265.400 4.503 1 0 CJAFRO Nc1cc(-c2ccc3ccccc3c2)[nH+]c2ccccc12 ZINC000045195950 175326849 /nfs/dbraw/zinc/32/68/49/175326849.db2.gz PVPAEFVZAVHINA-UHFFFAOYSA-N 1 0 270.335 4.637 1 0 CJAFRO C[C@@H]([NH2+]Cc1cnc(-c2ccccc2)s1)c1ccccc1 ZINC000045261465 175337208 /nfs/dbraw/zinc/33/72/08/175337208.db2.gz NMKQJEYHFAMXAR-CQSZACIVSA-N 1 0 294.423 4.661 1 0 CJAFRO C[NH+]1[C@@H](CCc2ccccc2)CC[C@@H]1CCc1ccccc1 ZINC000045285100 175353756 /nfs/dbraw/zinc/35/37/56/175353756.db2.gz KTRZGLCVCAVBHT-SFTDATJTSA-N 1 0 293.454 4.715 1 0 CJAFRO C[C@H]1CC[C@H](C(C)(C)C)c2[nH+]c3ccccc3c(N)c21 ZINC000045288018 175353914 /nfs/dbraw/zinc/35/39/14/175353914.db2.gz FCIKKNKPLCUPCP-AAEUAGOBSA-N 1 0 268.404 4.844 1 0 CJAFRO C[N@H+]1[C@H](CCc2ccccc2)CC[C@@H]1CCc1ccccc1 ZINC000045290326 175353919 /nfs/dbraw/zinc/35/39/19/175353919.db2.gz KTRZGLCVCAVBHT-OYRHEFFESA-N 1 0 293.454 4.715 1 0 CJAFRO Clc1cccc(Oc2ccccc2C2CC[NH2+]CC2)c1 ZINC000045301046 175355075 /nfs/dbraw/zinc/35/50/75/175355075.db2.gz QHHWSRAVBLCPAI-UHFFFAOYSA-N 1 0 287.790 4.599 1 0 in-vivo CJAFRO Cc1cccc(C)c1-c1ccccc1SCC[NH+](C)C ZINC000045315350 175357954 /nfs/dbraw/zinc/35/79/54/175357954.db2.gz BMQNAZCGAAXTPA-UHFFFAOYSA-N 1 0 285.456 4.624 1 0 CJAFRO C[NH+]1[C@H](CCc2ccccc2)CC[C@H]1CCc1ccccc1 ZINC000045319334 175359422 /nfs/dbraw/zinc/35/94/22/175359422.db2.gz KTRZGLCVCAVBHT-NHCUHLMSSA-N 1 0 293.454 4.715 1 0 CJAFRO Cc1cccc(CNc2[nH+]ccc3[nH]c4ccccc4c32)c1 ZINC000045324953 175359681 /nfs/dbraw/zinc/35/96/81/175359681.db2.gz QNFUSKXALMGVGB-UHFFFAOYSA-N 1 0 287.366 4.637 1 0 CJAFRO COc1ccc2cc(/C(C)=C/C[NH+]3CCCCC3)ccc2c1 ZINC000045358870 175362651 /nfs/dbraw/zinc/36/26/51/175362651.db2.gz FSABBJVGKPIBNU-MHWRWJLKSA-N 1 0 295.426 4.738 1 0 CJAFRO COc1ccc2cc([C@@H](C)CC[NH+]3CCCCC3)ccc2c1 ZINC000045365587 175362691 /nfs/dbraw/zinc/36/26/91/175362691.db2.gz APTONOMDAVOMLI-INIZCTEOSA-N 1 0 297.442 4.828 1 0 CJAFRO COc1ccc2cc([C@H](C)CC[NH+]3CCCCC3)ccc2c1 ZINC000045365591 175362410 /nfs/dbraw/zinc/36/24/10/175362410.db2.gz APTONOMDAVOMLI-MRXNPFEDSA-N 1 0 297.442 4.828 1 0 CJAFRO Cc1cccc(C)c1-c1cccc(SCC[NH+](C)C)c1 ZINC000045372782 175364881 /nfs/dbraw/zinc/36/48/81/175364881.db2.gz OYVDUQWNJIYTLW-UHFFFAOYSA-N 1 0 285.456 4.624 1 0 CJAFRO Cc1cccc(C)c1-c1cccc(-c2cc(N)cc[nH+]2)c1 ZINC000045391612 175374301 /nfs/dbraw/zinc/37/43/01/175374301.db2.gz UGUWTIACVXWGGK-UHFFFAOYSA-N 1 0 274.367 4.615 1 0 CJAFRO CC1=CC[C@H]([C@@H](C)CC[NH2+]Cc2ccccc2)CC1 ZINC000049068748 520875893 /nfs/dbraw/zinc/87/58/93/520875893.db2.gz VFJRZVLSJQUKRC-WMZOPIPTSA-N 1 0 257.421 4.549 1 0 CJAFRO C[C@@H]([NH3+])c1ccccc1C(F)(F)C(F)(F)c1ccccc1 ZINC000060222752 525030244 /nfs/dbraw/zinc/03/02/44/525030244.db2.gz XTTGODSRYIDTBH-LLVKDONJSA-N 1 0 297.295 4.590 1 0 CJAFRO C[NH2+]CC[C@@H](c1ccccc1)c1cccc2ccccc21 ZINC000064448484 522016512 /nfs/dbraw/zinc/01/65/12/522016512.db2.gz JVFNSIKIQKMQQH-IBGZPJMESA-N 1 0 275.395 4.581 1 0 CJAFRO C[C@H]([NH3+])C1(c2ccc(-c3ccccc3)cc2)CCCCC1 ZINC000066112425 524822435 /nfs/dbraw/zinc/82/24/35/524822435.db2.gz CELRKOSFIVSEBS-INIZCTEOSA-N 1 0 279.427 4.903 1 0 CJAFRO C[C@H]([NH3+])C1(c2ccc(Cl)c(Cl)c2)CCCCC1 ZINC000066165798 524824602 /nfs/dbraw/zinc/82/46/02/524824602.db2.gz XAXLSVQFDZVYNG-JTQLQIEISA-N 1 0 272.219 4.543 1 0 CJAFRO C[C@@H]([NH3+])C1(c2ccc(Cl)c(Cl)c2)CCCCC1 ZINC000066165800 524990698 /nfs/dbraw/zinc/99/06/98/524990698.db2.gz XAXLSVQFDZVYNG-SNVBAGLBSA-N 1 0 272.219 4.543 1 0 CJAFRO [NH3+][C@H]1CCN(c2ccc(Cl)c(Cl)c2)c2ccccc21 ZINC000066251473 527411698 /nfs/dbraw/zinc/41/16/98/527411698.db2.gz OBKCQTGBMZHBFE-AWEZNQCLSA-N 1 0 293.197 4.535 1 0 CJAFRO COc1cc(F)ccc1-c1cccc(C[NH2+]C2CCCC2)c1 ZINC000071332552 176125496 /nfs/dbraw/zinc/12/54/96/176125496.db2.gz KSYYFCDUINESKT-UHFFFAOYSA-N 1 0 299.389 4.534 1 0 CJAFRO CC(C)CC[N@H+](CCc1c[nH]c2ccccc12)CC(C)C ZINC000071332586 176125709 /nfs/dbraw/zinc/12/57/09/176125709.db2.gz NJVRJDGDBJWRQN-UHFFFAOYSA-N 1 0 286.463 4.715 1 0 CJAFRO CCCCC[C@@H](C)[NH2+]Cc1coc(-c2cccc(F)c2)n1 ZINC000072102285 176315671 /nfs/dbraw/zinc/31/56/71/176315671.db2.gz ZLYGLWDVLQXXCC-CYBMUJFWSA-N 1 0 290.382 4.539 1 0 CJAFRO CCCCC[C@H](C)[NH2+]Cc1coc(-c2cccc(F)c2)n1 ZINC000072102286 176315749 /nfs/dbraw/zinc/31/57/49/176315749.db2.gz ZLYGLWDVLQXXCC-ZDUSSCGKSA-N 1 0 290.382 4.539 1 0 CJAFRO CCCC[NH2+]Cc1coc(-c2ccc(CCCC)cc2)n1 ZINC000072103427 176315722 /nfs/dbraw/zinc/31/57/22/176315722.db2.gz QHNOOQDJDFRZSK-UHFFFAOYSA-N 1 0 286.419 4.574 1 0 CJAFRO C[N@@H+]1C[C@@H]2CCCC[C@]2(Cc2ccc(Cl)c(Cl)c2)C1 ZINC000072113679 176318431 /nfs/dbraw/zinc/31/84/31/176318431.db2.gz CHWUQEOFMAPDHN-BBRMVZONSA-N 1 0 298.257 4.658 1 0 CJAFRO C[N@@H+]1C[C@H]2CCCC[C@@]2(Cc2ccc(Cl)c(Cl)c2)C1 ZINC000072113680 176318282 /nfs/dbraw/zinc/31/82/82/176318282.db2.gz CHWUQEOFMAPDHN-CZUORRHYSA-N 1 0 298.257 4.658 1 0 CJAFRO CCN1C(C)=[NH+]c2ccc(Cl)cc2[C@H]1c1ccccc1 ZINC000072122963 176320074 /nfs/dbraw/zinc/32/00/74/176320074.db2.gz RXHBKWUENATLEX-QGZVFWFLSA-N 1 0 284.790 4.815 1 0 CJAFRO CCN1C(C)=[NH+]c2ccc(Cl)cc2[C@@H]1c1ccccc1 ZINC000072122964 176320069 /nfs/dbraw/zinc/32/00/69/176320069.db2.gz RXHBKWUENATLEX-KRWDZBQOSA-N 1 0 284.790 4.815 1 0 CJAFRO CC[C@@H](C)c1[nH+]c2ccccn2c1NC1CCCCC1 ZINC000072139698 176322672 /nfs/dbraw/zinc/32/26/72/176322672.db2.gz SAMJMWPWGGZKEK-CYBMUJFWSA-N 1 0 271.408 4.592 1 0 CJAFRO CC[C@H](C)c1[nH+]c2ccccn2c1NC1CCCCC1 ZINC000072139699 176322889 /nfs/dbraw/zinc/32/28/89/176322889.db2.gz SAMJMWPWGGZKEK-ZDUSSCGKSA-N 1 0 271.408 4.592 1 0 CJAFRO [NH2+]=C(NC1CCCCC1)c1ccccc1-c1ccccc1 ZINC000072141489 176323782 /nfs/dbraw/zinc/32/37/82/176323782.db2.gz ZGNDXVMRUDEMFA-UHFFFAOYSA-N 1 0 278.399 4.601 1 0 CJAFRO CCCCC[C@@H](C)[NH2+]Cc1coc(-c2ccc(F)cc2)n1 ZINC000072142615 176323615 /nfs/dbraw/zinc/32/36/15/176323615.db2.gz BBXWLMBHGZBKNM-CYBMUJFWSA-N 1 0 290.382 4.539 1 0 CJAFRO CCCCC[C@@H](C)[NH2+]Cc1coc(C2CCCCC2)n1 ZINC000072173276 176333868 /nfs/dbraw/zinc/33/38/68/176333868.db2.gz FOUKURJBAXWDRW-CQSZACIVSA-N 1 0 278.440 4.781 1 0 CJAFRO CCCCC[C@H](C)[NH2+]Cc1coc(C2CCCCC2)n1 ZINC000072173277 176333581 /nfs/dbraw/zinc/33/35/81/176333581.db2.gz FOUKURJBAXWDRW-AWEZNQCLSA-N 1 0 278.440 4.781 1 0 CJAFRO CCCC[C@H]1Cc2ccc(F)cc2[C@@H](c2ccccc2)[NH2+]1 ZINC000072177689 176334253 /nfs/dbraw/zinc/33/42/53/176334253.db2.gz ZTAGXFUKVFEIRF-PKOBYXMFSA-N 1 0 283.390 4.620 1 0 CJAFRO CCCC[C@@H]1Cc2ccc(F)cc2[C@@H](c2ccccc2)[NH2+]1 ZINC000072177695 176334263 /nfs/dbraw/zinc/33/42/63/176334263.db2.gz ZTAGXFUKVFEIRF-IEBWSBKVSA-N 1 0 283.390 4.620 1 0 CJAFRO CCC[C@H]1Cc2c(Cl)cccc2[C@@H](c2ccccc2)[NH2+]1 ZINC000072179494 176334855 /nfs/dbraw/zinc/33/48/55/176334855.db2.gz WYYJTSCILYNZDM-KBXCAEBGSA-N 1 0 285.818 4.744 1 0 CJAFRO C1=C(c2ccc(OCCC[NH+]3CCCCC3)cc2)CCC1 ZINC000072179509 176334700 /nfs/dbraw/zinc/33/47/00/176334700.db2.gz ZSGUUFCXNQUDKV-UHFFFAOYSA-N 1 0 285.431 4.509 1 0 CJAFRO CCCCC[C@H](C)[NH2+]Cc1coc(-c2ccccc2F)n1 ZINC000072180232 176334508 /nfs/dbraw/zinc/33/45/08/176334508.db2.gz HCELEZGJFXFKIM-ZDUSSCGKSA-N 1 0 290.382 4.539 1 0 CJAFRO CC(C)C[N@H+](C)Cc1coc(-c2cccc3ccccc32)n1 ZINC000072180816 176334524 /nfs/dbraw/zinc/33/45/24/176334524.db2.gz CUQWJUPJTGXYBB-UHFFFAOYSA-N 1 0 294.398 4.583 1 0 CJAFRO c1ccc(-c2ccc(OCCC[NH+]3CCCCC3)cc2)cc1 ZINC000072181095 176334796 /nfs/dbraw/zinc/33/47/96/176334796.db2.gz YVKKYCJACTULJR-UHFFFAOYSA-N 1 0 295.426 4.608 1 0 CJAFRO C[N@H+](Cc1coc(-c2cccc3ccccc32)n1)C(C)(C)C ZINC000072182404 176335185 /nfs/dbraw/zinc/33/51/85/176335185.db2.gz GUJLYFVOJNAEED-UHFFFAOYSA-N 1 0 294.398 4.725 1 0 CJAFRO CCCCC[C@@H](C)[NH2+]Cc1coc(-c2cccc(C)c2)n1 ZINC000072183085 176335207 /nfs/dbraw/zinc/33/52/07/176335207.db2.gz VFIMSYSYCQHAQM-OAHLLOKOSA-N 1 0 286.419 4.708 1 0 CJAFRO CCCCC[C@H](C)[NH2+]Cc1coc(-c2cccc(C)c2)n1 ZINC000072183086 176335334 /nfs/dbraw/zinc/33/53/34/176335334.db2.gz VFIMSYSYCQHAQM-HNNXBMFYSA-N 1 0 286.419 4.708 1 0 CJAFRO CC1(C)CCCC(C)(C)[NH+]1Cc1coc(-c2ccccc2)n1 ZINC000072183727 176335178 /nfs/dbraw/zinc/33/51/78/176335178.db2.gz MQAMIVSBMLKBKP-UHFFFAOYSA-N 1 0 298.430 4.885 1 0 CJAFRO CCCCC[C@@H](C)[NH2+]Cc1coc(-c2ccccc2C)n1 ZINC000072184596 176335409 /nfs/dbraw/zinc/33/54/09/176335409.db2.gz SEHRBNQKLOZESY-OAHLLOKOSA-N 1 0 286.419 4.708 1 0 CJAFRO CCCCC[C@H](C)[NH2+]Cc1coc(-c2ccccc2C)n1 ZINC000072184597 176335240 /nfs/dbraw/zinc/33/52/40/176335240.db2.gz SEHRBNQKLOZESY-HNNXBMFYSA-N 1 0 286.419 4.708 1 0 CJAFRO CCCCC[C@H](C)[NH2+]Cc1coc(-c2ccc(C)cc2)n1 ZINC000072186375 176335716 /nfs/dbraw/zinc/33/57/16/176335716.db2.gz NRFCEJJSDAYGRW-HNNXBMFYSA-N 1 0 286.419 4.708 1 0 CJAFRO Cc1ccc([C@H]2[C@@H]3CC[C@H](C[C@H]2c2ccccc2)[N@H+]3C)cc1 ZINC000084742594 178924222 /nfs/dbraw/zinc/92/42/22/178924222.db2.gz PSPJUVHWZINCFD-IVAOSVALSA-N 1 0 291.438 4.729 1 0 CJAFRO C[N@H+](Cc1ccccc1)C12C[C@H]3CC(C[C@H](C3)C1)C2(C)C ZINC000095558880 185009731 /nfs/dbraw/zinc/00/97/31/185009731.db2.gz LLHKJAFDNSAYHA-ZVBHREPYSA-N 1 0 283.459 4.723 1 0 CJAFRO C[N@H+](Cc1ccc(Cl)cc1)CC1=CC[C@H]2C[C@@H]1C2(C)C ZINC000095560950 185009791 /nfs/dbraw/zinc/00/97/91/185009791.db2.gz CPVVJVWXFWRPCY-RDJZCZTQSA-N 1 0 289.850 4.764 1 0 CJAFRO CCCC1(CCC)C2C[C@H]3C[C@@H](C2)CC1([NH+](C)C)C3 ZINC000095561052 185009224 /nfs/dbraw/zinc/00/92/24/185009224.db2.gz CUBYAAOMDVYTFZ-SFYZZRBRSA-N 1 0 263.469 4.713 1 0 CJAFRO CC(C)C[C@H]1[C@H]2c3ccccc3C[C@H](c3ccccc32)[N@@H+]1C ZINC000095607543 185016233 /nfs/dbraw/zinc/01/62/33/185016233.db2.gz DFHJAXSWKTWVHE-HKBOAZHASA-N 1 0 291.438 4.776 1 0 CJAFRO Cc1[nH]c2ccc(-c3ccsc3)cc2c1C1=CC[NH2+]CC1 ZINC000096910231 185129132 /nfs/dbraw/zinc/12/91/32/185129132.db2.gz UOCWMSJTFCACEQ-UHFFFAOYSA-N 1 0 294.423 4.582 1 0 CJAFRO Cc1[nH]c2ccc(-c3ccccc3)cc2c1C1=CC[NH2+]CC1 ZINC000096910232 185129486 /nfs/dbraw/zinc/12/94/86/185129486.db2.gz CWYJMCYDDSRPBB-UHFFFAOYSA-N 1 0 288.394 4.520 1 0 CJAFRO Cc1nccn1[C@@H](C)c1ccc2oc3ccccc3c2c1 ZINC000096915857 185128834 /nfs/dbraw/zinc/12/88/34/185128834.db2.gz XNHQPXFGOCAULE-LBPRGKRZSA-N 1 0 276.339 4.700 1 0 CJAFRO Cc1nccn1[C@H](C)c1ccc2oc3ccccc3c2c1 ZINC000096915859 185129242 /nfs/dbraw/zinc/12/92/42/185129242.db2.gz XNHQPXFGOCAULE-GFCCVEGCSA-N 1 0 276.339 4.700 1 0 CJAFRO C1=C\CCCCCC[n+]2cccc(c2)CCCCCC/1 ZINC000096933297 185131887 /nfs/dbraw/zinc/13/18/87/185131887.db2.gz ZILIUGSYNAHCPV-UPHRSURJSA-N 1 0 272.456 4.987 1 0 CJAFRO C1=C\CCCCC[n+]2cccc(c2)CCCCCC/1 ZINC000096933298 185131927 /nfs/dbraw/zinc/13/19/27/185131927.db2.gz GXMFNZNPCVZZCK-IWQZZHSRSA-N 1 0 258.429 4.597 1 0 CJAFRO COc1cccc(/C=C/C2=[NH+]c3ccccc3C2(C)C)c1 ZINC000096934717 185132866 /nfs/dbraw/zinc/13/28/66/185132866.db2.gz NVNBMASWGFDPNS-VAWYXSNFSA-N 1 0 277.367 4.772 1 0 CJAFRO COc1ccccc1/C=C/C1=[NH+]c2ccccc2C1(C)C ZINC000096934720 185133297 /nfs/dbraw/zinc/13/32/97/185133297.db2.gz HYWOKWFRLSEKKX-OUKQBFOZSA-N 1 0 277.367 4.772 1 0 CJAFRO [18F]CCc1ccc(C2([NH+]3CCCCC3)CCCCC2)s1 ZINC000102086594 185769890 /nfs/dbraw/zinc/76/98/90/185769890.db2.gz ZUIRYVYVFKXNLE-SQZVAGKESA-N 1 0 294.470 4.905 1 0 CJAFRO c1c(-c2ccc(-c3ccccc3)cc2)sc2cccc[n+]12 ZINC000169318476 188657345 /nfs/dbraw/zinc/65/73/45/188657345.db2.gz JCZLZJYHHSMFQG-UHFFFAOYSA-N 1 0 288.395 4.821 1 0 CJAFRO C[NH+](C)Cc1c2ccccc2sc1-c1ccccc1 ZINC000169319165 188657425 /nfs/dbraw/zinc/65/74/25/188657425.db2.gz WWSZQPOMKUFNPU-UHFFFAOYSA-N 1 0 267.397 4.630 1 0 CJAFRO C[NH+](C)CCc1c2ccccc2sc1-c1ccccc1 ZINC000169319174 188657699 /nfs/dbraw/zinc/65/76/99/188657699.db2.gz AQGSKKQGLRGKBR-UHFFFAOYSA-N 1 0 281.424 4.672 1 0 CJAFRO CCC[C@@H]1C(CC)=CC(CC)=C[N@@H+]1[C@H]1C=CC=CC1 ZINC000086862472 256811804 /nfs/dbraw/zinc/81/18/04/256811804.db2.gz WTQPHAPQSHTQSM-ZWKOTPCHSA-N 1 0 257.421 4.986 2 0 CJAFRO CCC[C@H]1C(CC)=CC(CC)=C[N@@H+]1[C@H]1C=CC=CC1 ZINC000086862473 256811810 /nfs/dbraw/zinc/81/18/10/256811810.db2.gz WTQPHAPQSHTQSM-ROUUACIJSA-N 1 0 257.421 4.986 2 0 CJAFRO CC[n+]1c(/C=C2/C=C(C)C[C@@H](C)C2)sc2ccccc21 ZINC000000241914 169584238 /nfs/dbraw/zinc/58/42/38/169584238.db2.gz OTYHHPGJORTTBO-QAALXFNPSA-N 1 0 284.448 4.968 3 0 CJAFRO CC[n+]1c(/C=C2\C=C(C)C[C@@H](C)C2)sc2ccccc21 ZINC000013476559 170554781 /nfs/dbraw/zinc/55/47/81/170554781.db2.gz OTYHHPGJORTTBO-FQZGENGWSA-N 1 0 284.448 4.968 3 0 CJAFRO C[C@H]1C[NH+]=C(Nc2ccccc2)N1CCCC1CCCCC1 ZINC000015924716 170682175 /nfs/dbraw/zinc/68/21/75/170682175.db2.gz IMIFTEWYBAUCRG-INIZCTEOSA-N 1 0 299.462 4.519 3 0 CJAFRO