smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1c(C[N@H+](Cc2ccc(F)cc2)C2CC(C)(C)[NH2+]C(C)(C)C2)cnn1C ZINC000012186553 204438880 /nfs/dbraw/zinc/43/88/80/204438880.db2.gz IBIUORBUAHMJSF-UHFFFAOYSA-N 2 2 372.532 4.179 40 0 FIABLP Cc1c(C[N@@H+](Cc2ccc(F)cc2)C2CC(C)(C)[NH2+]C(C)(C)C2)cnn1C ZINC000012186553 204438883 /nfs/dbraw/zinc/43/88/83/204438883.db2.gz IBIUORBUAHMJSF-UHFFFAOYSA-N 2 2 372.532 4.179 40 0 FIABLP Cc1ccc(C[N@H+](CCCn2cc[nH+]c2)CC2=Cc3ccccc3OC2)o1 ZINC000036740263 205021534 /nfs/dbraw/zinc/02/15/34/205021534.db2.gz HAZZBXRJZBLHCY-UHFFFAOYSA-N 2 2 363.461 4.153 40 0 FIABLP Cc1ccc(C[N@@H+](CCCn2cc[nH+]c2)CC2=Cc3ccccc3OC2)o1 ZINC000036740263 205021537 /nfs/dbraw/zinc/02/15/37/205021537.db2.gz HAZZBXRJZBLHCY-UHFFFAOYSA-N 2 2 363.461 4.153 40 0 FIABLP COc1ccccc1C[N@H+](CCCn1cc[nH+]c1)Cc1cc(F)cc(F)c1 ZINC000043277813 205103232 /nfs/dbraw/zinc/10/32/32/205103232.db2.gz ZXXLFQBWVIHHDC-UHFFFAOYSA-N 2 2 371.431 4.262 40 0 FIABLP COc1ccccc1C[N@@H+](CCCn1cc[nH+]c1)Cc1cc(F)cc(F)c1 ZINC000043277813 205103237 /nfs/dbraw/zinc/10/32/37/205103237.db2.gz ZXXLFQBWVIHHDC-UHFFFAOYSA-N 2 2 371.431 4.262 40 0 FIABLP Cc1ccccc1C[N@@H+](Cc1cncn1C)C1CC(C)(C)[NH2+]C(C)(C)C1 ZINC000012116740 570719588 /nfs/dbraw/zinc/71/95/88/570719588.db2.gz BRGLBXCAMSDRTN-UHFFFAOYSA-N 2 2 354.542 4.040 40 0 FIABLP Cc1ccccc1C[N@H+](Cc1cncn1C)C1CC(C)(C)[NH2+]C(C)(C)C1 ZINC000012116740 570719589 /nfs/dbraw/zinc/71/95/89/570719589.db2.gz BRGLBXCAMSDRTN-UHFFFAOYSA-N 2 2 354.542 4.040 40 0 FIABLP Cc1ccccc1CN(Cc1c[nH+]cn1C)C1CC(C)(C)[NH2+]C(C)(C)C1 ZINC000012116740 570719591 /nfs/dbraw/zinc/71/95/91/570719591.db2.gz BRGLBXCAMSDRTN-UHFFFAOYSA-N 2 2 354.542 4.040 40 0 FIABLP c1cn(CCC[NH2+]Cc2cc(-c3ccccc3)cnc2-c2ccncc2)c[nH+]1 ZINC000012221880 570729085 /nfs/dbraw/zinc/72/90/85/570729085.db2.gz NNRWOVAEICQMRF-UHFFFAOYSA-N 2 2 369.472 4.187 40 0 FIABLP Cc1ccc[nH+]c1Nc1ccc([C@@H]2C[N@H+](CCc3ccccc3)CCO2)nc1 ZINC000257212138 571150643 /nfs/dbraw/zinc/15/06/43/571150643.db2.gz CCBSIRGEROIREI-QFIPXVFZSA-N 2 2 374.488 4.145 40 0 FIABLP Cc1ccc[nH+]c1Nc1ccc([C@@H]2C[N@@H+](CCc3ccccc3)CCO2)nc1 ZINC000257212138 571150646 /nfs/dbraw/zinc/15/06/46/571150646.db2.gz CCBSIRGEROIREI-QFIPXVFZSA-N 2 2 374.488 4.145 40 0 FIABLP CC(C)c1[nH+]ccn1-c1cccc([C@@H]2CCC[N@H+](Cc3ccccn3)C2)n1 ZINC000072379057 571187432 /nfs/dbraw/zinc/18/74/32/571187432.db2.gz NMOVLGNDHLNDOK-GOSISDBHSA-N 2 2 361.493 4.165 40 0 FIABLP CC(C)c1[nH+]ccn1-c1cccc([C@@H]2CCC[N@@H+](Cc3ccccn3)C2)n1 ZINC000072379057 571187434 /nfs/dbraw/zinc/18/74/34/571187434.db2.gz NMOVLGNDHLNDOK-GOSISDBHSA-N 2 2 361.493 4.165 40 0 FIABLP C[C@H]([NH2+]CC[NH+](C)C)[C@@H]1CC[C@@H]2[C@@H]3CCc4cc(O)ccc4[C@H]3CC[C@]12C ZINC000254017823 571291932 /nfs/dbraw/zinc/29/19/32/571291932.db2.gz OQLPSYJNZRYLOQ-CXJYHRMHSA-N 2 2 370.581 4.404 40 0 FIABLP Cc1ccc(-n2cc(-c3ccccc3)c3c2nc[nH+]c3NCC[NH+](C)C)cc1 ZINC000008412680 204330988 /nfs/dbraw/zinc/33/09/88/204330988.db2.gz BYIKYTOSFAXOTE-UHFFFAOYSA-N 2 2 371.488 4.369 40 0 FIABLP COc1ccc(F)c(C[N@H+](CCCn2cc[nH+]c2)Cc2ccc(C)o2)c1 ZINC000036740282 205021665 /nfs/dbraw/zinc/02/16/65/205021665.db2.gz KAKXVKDJZUGWQD-UHFFFAOYSA-N 2 2 357.429 4.025 40 0 FIABLP COc1ccc(F)c(C[N@@H+](CCCn2cc[nH+]c2)Cc2ccc(C)o2)c1 ZINC000036740282 205021670 /nfs/dbraw/zinc/02/16/70/205021670.db2.gz KAKXVKDJZUGWQD-UHFFFAOYSA-N 2 2 357.429 4.025 40 0 FIABLP Cc1ccc(C[N@@H+]2CCC(F)(F)[C@]3(CCN(c4cccc[nH+]4)C3)C2)s1 ZINC000096051151 570474574 /nfs/dbraw/zinc/47/45/74/570474574.db2.gz SKXVCJREEXPHRN-GOSISDBHSA-N 2 2 363.477 4.189 40 0 FIABLP Cc1ccc(C[N@H+]2CCC(F)(F)[C@]3(CCN(c4cccc[nH+]4)C3)C2)s1 ZINC000096051151 570474577 /nfs/dbraw/zinc/47/45/77/570474577.db2.gz SKXVCJREEXPHRN-GOSISDBHSA-N 2 2 363.477 4.189 40 0 FIABLP CC(C)c1[nH+]ccn1CCCn1c[nH+]cc1-c1ccc2c(c1)CCCO2 ZINC000019714081 570899352 /nfs/dbraw/zinc/89/93/52/570899352.db2.gz DBHDREJJBRZYHZ-UHFFFAOYSA-N 2 2 350.466 4.285 40 0 FIABLP C[NH+](C)Cc1ccnc([C@@H]2CCC[N@@H+]2Cc2cc3ccccc3s2)n1 ZINC000257317381 571161411 /nfs/dbraw/zinc/16/14/11/571161411.db2.gz VJNSMWPBCQMHRP-SFHVURJKSA-N 2 2 352.507 4.090 40 0 FIABLP C[NH+](C)Cc1ccnc([C@@H]2CCC[N@H+]2Cc2cc3ccccc3s2)n1 ZINC000257317381 571161412 /nfs/dbraw/zinc/16/14/12/571161412.db2.gz VJNSMWPBCQMHRP-SFHVURJKSA-N 2 2 352.507 4.090 40 0 FIABLP CC(C)c1[nH+]ccn1-c1cncc([C@@H]2CCC[N@@H+](C3CCCCC3)C2)n1 ZINC000072355521 571182388 /nfs/dbraw/zinc/18/23/88/571182388.db2.gz XNVDQWVKMOKSNP-QGZVFWFLSA-N 2 2 353.514 4.298 40 0 FIABLP CC(C)c1[nH+]ccn1-c1cncc([C@@H]2CCC[N@H+](C3CCCCC3)C2)n1 ZINC000072355521 571182390 /nfs/dbraw/zinc/18/23/90/571182390.db2.gz XNVDQWVKMOKSNP-QGZVFWFLSA-N 2 2 353.514 4.298 40 0 FIABLP COc1ccc(C[N@H+](Cc2cccnc2)C2CC(C)(C)[NH2+]C(C)(C)C2)cc1 ZINC000036740455 205021485 /nfs/dbraw/zinc/02/14/85/205021485.db2.gz IBANEINJXLYZHG-UHFFFAOYSA-N 2 2 367.537 4.402 40 0 FIABLP COc1ccc(C[N@@H+](Cc2cccnc2)C2CC(C)(C)[NH2+]C(C)(C)C2)cc1 ZINC000036740455 205021488 /nfs/dbraw/zinc/02/14/88/205021488.db2.gz IBANEINJXLYZHG-UHFFFAOYSA-N 2 2 367.537 4.402 40 0 FIABLP Fc1cc(F)cc(C[N@H+](CCCn2cc[nH+]c2)Cc2ccccc2F)c1 ZINC000043277839 205102212 /nfs/dbraw/zinc/10/22/12/205102212.db2.gz DRWLTSFATOYHME-UHFFFAOYSA-N 2 2 359.395 4.393 40 0 FIABLP Fc1cc(F)cc(C[N@@H+](CCCn2cc[nH+]c2)Cc2ccccc2F)c1 ZINC000043277839 205102216 /nfs/dbraw/zinc/10/22/16/205102216.db2.gz DRWLTSFATOYHME-UHFFFAOYSA-N 2 2 359.395 4.393 40 0 FIABLP COc1ccccc1C[N@H+](CCCn1cc[nH+]c1)Cc1ccccc1F ZINC000043277795 205102938 /nfs/dbraw/zinc/10/29/38/205102938.db2.gz HHWACEXPLHBLPY-UHFFFAOYSA-N 2 2 353.441 4.123 40 0 FIABLP COc1ccccc1C[N@@H+](CCCn1cc[nH+]c1)Cc1ccccc1F ZINC000043277795 205102941 /nfs/dbraw/zinc/10/29/41/205102941.db2.gz HHWACEXPLHBLPY-UHFFFAOYSA-N 2 2 353.441 4.123 40 0 FIABLP C[C@H]([NH2+]CC[NH+](C)C)[C@H]1CC[C@@H]2[C@H]3CCc4cc(O)ccc4[C@@H]3CC[C@@]21C ZINC000036370929 570696711 /nfs/dbraw/zinc/69/67/11/570696711.db2.gz OQLPSYJNZRYLOQ-BIBSNSOOSA-N 2 2 370.581 4.404 40 0 FIABLP C[NH+](C)Cc1ccccc1Cn1c[nH+]cc1-c1cnn(C2CCCCC2)c1 ZINC000019720011 570900829 /nfs/dbraw/zinc/90/08/29/570900829.db2.gz PYYKLLGUZSCIMZ-UHFFFAOYSA-N 2 2 363.509 4.362 40 0 FIABLP C[C@H](CC[N@@H+]1CCc2nc([C@H]3CCCC[NH+]3C)ncc2C1)c1ccccc1 ZINC000248160979 571291203 /nfs/dbraw/zinc/29/12/03/571291203.db2.gz XMIGJZFWLPJIND-XMSQKQJNSA-N 2 2 364.537 4.185 40 0 FIABLP C[C@H](CC[N@H+]1CCc2nc([C@H]3CCCC[NH+]3C)ncc2C1)c1ccccc1 ZINC000248160979 571291204 /nfs/dbraw/zinc/29/12/04/571291204.db2.gz XMIGJZFWLPJIND-XMSQKQJNSA-N 2 2 364.537 4.185 40 0 FIABLP C[C@H](CC[NH+]1CCc2nc([C@H]3CCCC[N@@H+]3C)ncc2C1)c1ccccc1 ZINC000248160979 571291205 /nfs/dbraw/zinc/29/12/05/571291205.db2.gz XMIGJZFWLPJIND-XMSQKQJNSA-N 2 2 364.537 4.185 40 0 FIABLP C[C@H](CC[NH+]1CCc2nc([C@H]3CCCC[N@H+]3C)ncc2C1)c1ccccc1 ZINC000248160979 571291206 /nfs/dbraw/zinc/29/12/06/571291206.db2.gz XMIGJZFWLPJIND-XMSQKQJNSA-N 2 2 364.537 4.185 40 0 FIABLP Cc1ccccc1C[N@H+](CCCn1cc[nH+]c1)Cc1c[nH]nc1C(C)(C)C ZINC000036740170 205020474 /nfs/dbraw/zinc/02/04/74/205020474.db2.gz WCZNNMOFSHZJHM-UHFFFAOYSA-N 2 2 365.525 4.305 40 0 FIABLP Cc1ccccc1C[N@@H+](CCCn1cc[nH+]c1)Cc1c[nH]nc1C(C)(C)C ZINC000036740170 205020479 /nfs/dbraw/zinc/02/04/79/205020479.db2.gz WCZNNMOFSHZJHM-UHFFFAOYSA-N 2 2 365.525 4.305 40 0 FIABLP CCCn1nc(C)c(-c2c[nH+]cn2[C@H](CC[NH+](C)C)c2ccccc2)c1C ZINC000019654622 570896976 /nfs/dbraw/zinc/89/69/76/570896976.db2.gz LYJJZFACRXFYJO-HXUWFJFHSA-N 2 2 365.525 4.315 40 0 FIABLP C[C@@H]([NH2+]CC[NH+](C)C)[C@@H]1CC[C@H]2[C@H]3CCc4cc(O)ccc4[C@@H]3CC[C@]12C ZINC000022586825 570946762 /nfs/dbraw/zinc/94/67/62/570946762.db2.gz OQLPSYJNZRYLOQ-LNIKZYEWSA-N 2 2 370.581 4.404 40 0 in-vitro FIABLP Cc1cc(Nc2ncccn2)cc([C@H]2CCC[N@H+](CCc3ccccc3)C2)[nH+]1 ZINC000072374830 571185436 /nfs/dbraw/zinc/18/54/36/571185436.db2.gz COHPJNOMIPHOJL-FQEVSTJZSA-N 2 2 373.504 4.346 40 0 FIABLP Cc1cc(Nc2ncccn2)cc([C@H]2CCC[N@@H+](CCc3ccccc3)C2)[nH+]1 ZINC000072374830 571185437 /nfs/dbraw/zinc/18/54/37/571185437.db2.gz COHPJNOMIPHOJL-FQEVSTJZSA-N 2 2 373.504 4.346 40 0 FIABLP Cc1ccccc1C[N@@H+]1CCC[C@H](c2ccc(-c3ccc(N)[nH+]c3)cn2)C1 ZINC000019688753 571327173 /nfs/dbraw/zinc/32/71/73/571327173.db2.gz BSALDQHLMFBGTJ-NRFANRHFSA-N 2 2 358.489 4.414 40 0 FIABLP Cc1ccccc1C[N@H+]1CCC[C@H](c2ccc(-c3ccc(N)[nH+]c3)cn2)C1 ZINC000019688753 571327174 /nfs/dbraw/zinc/32/71/74/571327174.db2.gz BSALDQHLMFBGTJ-NRFANRHFSA-N 2 2 358.489 4.414 40 0 FIABLP Fc1ccc(C[N@H+](CCCn2cc[nH+]c2)Cc2ccccc2F)c(F)c1 ZINC000043277835 205102703 /nfs/dbraw/zinc/10/27/03/205102703.db2.gz BXVSDZIBSBFZCX-UHFFFAOYSA-N 2 2 359.395 4.393 40 0 FIABLP Fc1ccc(C[N@@H+](CCCn2cc[nH+]c2)Cc2ccccc2F)c(F)c1 ZINC000043277835 205102706 /nfs/dbraw/zinc/10/27/06/205102706.db2.gz BXVSDZIBSBFZCX-UHFFFAOYSA-N 2 2 359.395 4.393 40 0 FIABLP COc1cccc(C[N@H+](CCCn2cc[nH+]c2)Cc2ccc(C)s2)c1 ZINC000043277872 205103105 /nfs/dbraw/zinc/10/31/05/205103105.db2.gz KCFPWQKKMDGDMJ-UHFFFAOYSA-N 2 2 355.507 4.354 40 0 FIABLP COc1cccc(C[N@@H+](CCCn2cc[nH+]c2)Cc2ccc(C)s2)c1 ZINC000043277872 205103108 /nfs/dbraw/zinc/10/31/08/205103108.db2.gz KCFPWQKKMDGDMJ-UHFFFAOYSA-N 2 2 355.507 4.354 40 0 FIABLP C[NH+](C)CCCNc1nc(NCc2ccccc2)cc(-c2ccccc2)[nH+]1 ZINC000243052581 206118045 /nfs/dbraw/zinc/11/80/45/206118045.db2.gz IFTUMIJXQOEXGY-UHFFFAOYSA-N 2 2 361.493 4.119 40 0 FIABLP CCn1c[nH+]cc1CN(Cc1ccccc1)C1CC(C)(C)[NH2+]C(C)(C)C1 ZINC000012116751 570719698 /nfs/dbraw/zinc/71/96/98/570719698.db2.gz LFZDXMJGTZXRMM-UHFFFAOYSA-N 2 2 354.542 4.214 40 0 FIABLP CCn1cncc1C[N@H+](Cc1ccccc1)C1CC(C)(C)[NH2+]C(C)(C)C1 ZINC000012116751 570719701 /nfs/dbraw/zinc/71/97/01/570719701.db2.gz LFZDXMJGTZXRMM-UHFFFAOYSA-N 2 2 354.542 4.214 40 0 FIABLP CCn1cncc1C[N@@H+](Cc1ccccc1)C1CC(C)(C)[NH2+]C(C)(C)C1 ZINC000012116751 570719703 /nfs/dbraw/zinc/71/97/03/570719703.db2.gz LFZDXMJGTZXRMM-UHFFFAOYSA-N 2 2 354.542 4.214 40 0 FIABLP CC(C)c1[nH+]ccn1-c1cccc([C@H]2CCC[N@H+](Cc3ccccn3)C2)n1 ZINC000072379058 571187185 /nfs/dbraw/zinc/18/71/85/571187185.db2.gz NMOVLGNDHLNDOK-SFHVURJKSA-N 2 2 361.493 4.165 40 0 FIABLP CC(C)c1[nH+]ccn1-c1cccc([C@H]2CCC[N@@H+](Cc3ccccn3)C2)n1 ZINC000072379058 571187186 /nfs/dbraw/zinc/18/71/86/571187186.db2.gz NMOVLGNDHLNDOK-SFHVURJKSA-N 2 2 361.493 4.165 40 0 FIABLP COc1cccc(C[N@H+](Cc2ccccn2)C2CC(C)(C)[NH2+]C(C)(C)C2)c1 ZINC000036740490 205020998 /nfs/dbraw/zinc/02/09/98/205020998.db2.gz LVYMFKOJGQBVSU-UHFFFAOYSA-N 2 2 367.537 4.402 40 0 FIABLP COc1cccc(C[N@@H+](Cc2ccccn2)C2CC(C)(C)[NH2+]C(C)(C)C2)c1 ZINC000036740490 205021002 /nfs/dbraw/zinc/02/10/02/205021002.db2.gz LVYMFKOJGQBVSU-UHFFFAOYSA-N 2 2 367.537 4.402 40 0 FIABLP Cc1noc(C)c1C[NH+]1CCC2(CCC[N@@H+]2Cc2cccc(F)c2)CC1 ZINC000096159397 570477945 /nfs/dbraw/zinc/47/79/45/570477945.db2.gz LSESEPRCJAZCCY-UHFFFAOYSA-N 2 2 357.473 4.061 40 0 FIABLP Cc1noc(C)c1C[NH+]1CCC2(CCC[N@H+]2Cc2cccc(F)c2)CC1 ZINC000096159397 570477948 /nfs/dbraw/zinc/47/79/48/570477948.db2.gz LSESEPRCJAZCCY-UHFFFAOYSA-N 2 2 357.473 4.061 40 0 FIABLP FC(F)(F)c1[nH]c2ncccc2c1C[NH+]1CCC([NH+]2CCCCC2)CC1 ZINC000019345107 570886685 /nfs/dbraw/zinc/88/66/85/570886685.db2.gz WCRPVLFTULJAIW-UHFFFAOYSA-N 2 2 366.431 4.032 40 0 FIABLP COc1ccccc1C[N@H+](CCCn1cc[nH+]c1)Cc1cccc(F)c1F ZINC000043277819 205102008 /nfs/dbraw/zinc/10/20/08/205102008.db2.gz WWVNLQJXEAYTFX-UHFFFAOYSA-N 2 2 371.431 4.262 40 0 FIABLP COc1ccccc1C[N@@H+](CCCn1cc[nH+]c1)Cc1cccc(F)c1F ZINC000043277819 205102012 /nfs/dbraw/zinc/10/20/12/205102012.db2.gz WWVNLQJXEAYTFX-UHFFFAOYSA-N 2 2 371.431 4.262 40 0 FIABLP COc1ccccc1C[N@H+](CCCn1cc[nH+]c1)Cc1ccc(F)cc1F ZINC000043277806 205102048 /nfs/dbraw/zinc/10/20/48/205102048.db2.gz YPMFWKCUIKJXIO-UHFFFAOYSA-N 2 2 371.431 4.262 40 0 FIABLP COc1ccccc1C[N@@H+](CCCn1cc[nH+]c1)Cc1ccc(F)cc1F ZINC000043277806 205102052 /nfs/dbraw/zinc/10/20/52/205102052.db2.gz YPMFWKCUIKJXIO-UHFFFAOYSA-N 2 2 371.431 4.262 40 0 FIABLP Fc1cccc(C[N@@H+](CCCn2cc[nH+]c2)Cc2ccccc2F)c1F ZINC000019348701 570886842 /nfs/dbraw/zinc/88/68/42/570886842.db2.gz ANXWSYHWNBAEHB-UHFFFAOYSA-N 2 2 359.395 4.393 40 0 FIABLP Fc1cccc(C[N@H+](CCCn2cc[nH+]c2)Cc2ccccc2F)c1F ZINC000019348701 570886846 /nfs/dbraw/zinc/88/68/46/570886846.db2.gz ANXWSYHWNBAEHB-UHFFFAOYSA-N 2 2 359.395 4.393 40 0 FIABLP CC(C)Oc1cccc(C[N@@H+]2CCC[C@H]3[NH2+]C[C@H](c4ccc(F)cc4)[C@H]32)c1 ZINC000019450881 570889226 /nfs/dbraw/zinc/88/92/26/570889226.db2.gz ZNMQAEWZCILUCZ-DNVJHFABSA-N 2 2 368.496 4.333 40 0 FIABLP CC(C)Oc1cccc(C[N@H+]2CCC[C@H]3[NH2+]C[C@H](c4ccc(F)cc4)[C@H]32)c1 ZINC000019450881 570889228 /nfs/dbraw/zinc/88/92/28/570889228.db2.gz ZNMQAEWZCILUCZ-DNVJHFABSA-N 2 2 368.496 4.333 40 0 FIABLP CC(C)c1[nH+]ccn1-c1nccnc1[C@@H]1CCC[N@H+](Cc2ccccc2)C1 ZINC000072350488 571181744 /nfs/dbraw/zinc/18/17/44/571181744.db2.gz SBLYEULJBGYGKP-LJQANCHMSA-N 2 2 361.493 4.165 40 0 FIABLP CC(C)c1[nH+]ccn1-c1nccnc1[C@@H]1CCC[N@@H+](Cc2ccccc2)C1 ZINC000072350488 571181745 /nfs/dbraw/zinc/18/17/45/571181745.db2.gz SBLYEULJBGYGKP-LJQANCHMSA-N 2 2 361.493 4.165 40 0 FIABLP C[NH+](C)CCC[NH2+]Cc1cc(Cl)ccc1OCc1ccc(F)cc1 ZINC000008373843 204328421 /nfs/dbraw/zinc/32/84/21/204328421.db2.gz KBIAFVSHPIEBAV-UHFFFAOYSA-N 2 2 350.865 4.099 40 0 FIABLP COc1ccc(F)c(C[N@H+](CCCn2cc[nH+]c2)Cc2ccc(C)s2)c1 ZINC000043277891 205102141 /nfs/dbraw/zinc/10/21/41/205102141.db2.gz OEMMFQWWDSPWMP-UHFFFAOYSA-N 2 2 373.497 4.493 40 0 FIABLP COc1ccc(F)c(C[N@@H+](CCCn2cc[nH+]c2)Cc2ccc(C)s2)c1 ZINC000043277891 205102146 /nfs/dbraw/zinc/10/21/46/205102146.db2.gz OEMMFQWWDSPWMP-UHFFFAOYSA-N 2 2 373.497 4.493 40 0 FIABLP Cc1ccc(C[N@@H+]2CCC(F)(F)[C@@]3(CCN(c4cccc[nH+]4)C3)C2)s1 ZINC000096051152 570474447 /nfs/dbraw/zinc/47/44/47/570474447.db2.gz SKXVCJREEXPHRN-SFHVURJKSA-N 2 2 363.477 4.189 40 0 FIABLP Cc1ccc(C[N@H+]2CCC(F)(F)[C@@]3(CCN(c4cccc[nH+]4)C3)C2)s1 ZINC000096051152 570474452 /nfs/dbraw/zinc/47/44/52/570474452.db2.gz SKXVCJREEXPHRN-SFHVURJKSA-N 2 2 363.477 4.189 40 0 FIABLP Cc1nc2ccc(Cl)cn2c1C[NH2+][C@@H](CC[NH+](C)C)c1ccccc1 ZINC000019715706 570899954 /nfs/dbraw/zinc/89/99/54/570899954.db2.gz AWQUQSWBYHADRD-SFHVURJKSA-N 2 2 356.901 4.079 40 0 FIABLP Cc1noc(C)c1C[N@@H+]1CCC[C@@]2(CC[NH+](Cc3ccc(C)cc3)C2)C1 ZINC000096216001 209136001 /nfs/dbraw/zinc/13/60/01/209136001.db2.gz ZFEIZNGRGAALSB-JOCHJYFZSA-N 2 2 353.510 4.088 40 0 FIABLP Cc1noc(C)c1C[N@H+]1CCC[C@@]2(CC[NH+](Cc3ccc(C)cc3)C2)C1 ZINC000096216001 209136004 /nfs/dbraw/zinc/13/60/04/209136004.db2.gz ZFEIZNGRGAALSB-JOCHJYFZSA-N 2 2 353.510 4.088 40 0 FIABLP Cc1noc(C)c1C[NH+]1CCC[C@@]2(CC[N@H+](Cc3ccc(C)cc3)C2)C1 ZINC000096216001 209136005 /nfs/dbraw/zinc/13/60/05/209136005.db2.gz ZFEIZNGRGAALSB-JOCHJYFZSA-N 2 2 353.510 4.088 40 0 FIABLP Cc1noc(C)c1C[NH+]1CCC[C@@]2(CC[N@@H+](Cc3ccc(C)cc3)C2)C1 ZINC000096216001 209136006 /nfs/dbraw/zinc/13/60/06/209136006.db2.gz ZFEIZNGRGAALSB-JOCHJYFZSA-N 2 2 353.510 4.088 40 0 FIABLP Cc1csc2c(C3CC[NH+](CCOc4ccccc4F)CC3)[nH+]c(C)n12 ZINC000012087560 207336660 /nfs/dbraw/zinc/33/66/60/207336660.db2.gz RCZZKORIQUWSLW-UHFFFAOYSA-N 2 2 373.497 4.410 40 0 FIABLP Cc1ccc(C[N@H+](CCCn2cc[nH+]c2)Cc2cccc3cccnc32)o1 ZINC000036740252 208171045 /nfs/dbraw/zinc/17/10/45/208171045.db2.gz HZHLDXGQYQZRJZ-UHFFFAOYSA-N 2 2 360.461 4.425 40 0 FIABLP Cc1ccc(C[N@@H+](CCCn2cc[nH+]c2)Cc2cccc3cccnc32)o1 ZINC000036740252 208171050 /nfs/dbraw/zinc/17/10/50/208171050.db2.gz HZHLDXGQYQZRJZ-UHFFFAOYSA-N 2 2 360.461 4.425 40 0 FIABLP COc1cccc(Nc2[nH+]c(C3CC[NH2+]CC3)c3sc(C)c(C)n23)c1 ZINC000019561823 570893665 /nfs/dbraw/zinc/89/36/65/570893665.db2.gz YOFMCHJJESMUSP-UHFFFAOYSA-N 2 2 356.495 4.232 40 0 FIABLP Cc1ccc[nH+]c1Nc1ccc([C@H]2C[N@H+](CCc3ccccc3)CCO2)nc1 ZINC000257212137 571150601 /nfs/dbraw/zinc/15/06/01/571150601.db2.gz CCBSIRGEROIREI-JOCHJYFZSA-N 2 2 374.488 4.145 40 0 FIABLP Cc1ccc[nH+]c1Nc1ccc([C@H]2C[N@@H+](CCc3ccccc3)CCO2)nc1 ZINC000257212137 571150603 /nfs/dbraw/zinc/15/06/03/571150603.db2.gz CCBSIRGEROIREI-JOCHJYFZSA-N 2 2 374.488 4.145 40 0 FIABLP CC(C)c1[nH+]ccn1-c1cncc([C@H]2CCC[N@@H+](C3CCCCC3)C2)n1 ZINC000072355522 571182321 /nfs/dbraw/zinc/18/23/21/571182321.db2.gz XNVDQWVKMOKSNP-KRWDZBQOSA-N 2 2 353.514 4.298 40 0 FIABLP CC(C)c1[nH+]ccn1-c1cncc([C@H]2CCC[N@H+](C3CCCCC3)C2)n1 ZINC000072355522 571182325 /nfs/dbraw/zinc/18/23/25/571182325.db2.gz XNVDQWVKMOKSNP-KRWDZBQOSA-N 2 2 353.514 4.298 40 0 FIABLP CC(C)c1[nH+]ccn1-c1nccnc1[C@@H]1CCC[N@@H+]1CCc1ccccc1 ZINC000072359245 571183805 /nfs/dbraw/zinc/18/38/05/571183805.db2.gz GZCBYYKDEWLJKI-IBGZPJMESA-N 2 2 361.493 4.165 40 0 FIABLP CC(C)c1[nH+]ccn1-c1nccnc1[C@@H]1CCC[N@H+]1CCc1ccccc1 ZINC000072359245 571183806 /nfs/dbraw/zinc/18/38/06/571183806.db2.gz GZCBYYKDEWLJKI-IBGZPJMESA-N 2 2 361.493 4.165 40 0 FIABLP CC(C)c1[nH+]ccn1-c1cccc([C@@H]2CCC[N@H+](Cc3cccnc3)C2)n1 ZINC000072379067 571187352 /nfs/dbraw/zinc/18/73/52/571187352.db2.gz BAHRSIPDOSGRBL-LJQANCHMSA-N 2 2 361.493 4.165 40 0 FIABLP CC(C)c1[nH+]ccn1-c1cccc([C@@H]2CCC[N@@H+](Cc3cccnc3)C2)n1 ZINC000072379067 571187354 /nfs/dbraw/zinc/18/73/54/571187354.db2.gz BAHRSIPDOSGRBL-LJQANCHMSA-N 2 2 361.493 4.165 40 0 FIABLP COc1cccc(C[N@H+](Cc2cccnc2)C2CC(C)(C)[NH2+]C(C)(C)C2)c1 ZINC000036740522 208172288 /nfs/dbraw/zinc/17/22/88/208172288.db2.gz DCZWVHUODNIZMH-UHFFFAOYSA-N 2 2 367.537 4.402 40 0 FIABLP COc1cccc(C[N@@H+](Cc2cccnc2)C2CC(C)(C)[NH2+]C(C)(C)C2)c1 ZINC000036740522 208172296 /nfs/dbraw/zinc/17/22/96/208172296.db2.gz DCZWVHUODNIZMH-UHFFFAOYSA-N 2 2 367.537 4.402 40 0 FIABLP COc1ccccc1C[N@H+](CCCn1cc[nH+]c1)Cc1ccc(F)cc1 ZINC000043277667 208304976 /nfs/dbraw/zinc/30/49/76/208304976.db2.gz IFILNRWVPZVZCM-UHFFFAOYSA-N 2 2 353.441 4.123 40 0 FIABLP COc1ccccc1C[N@@H+](CCCn1cc[nH+]c1)Cc1ccc(F)cc1 ZINC000043277667 208304983 /nfs/dbraw/zinc/30/49/83/208304983.db2.gz IFILNRWVPZVZCM-UHFFFAOYSA-N 2 2 353.441 4.123 40 0 FIABLP COc1ccc2[nH]c(C[NH+]3CCC([N@H+](C)Cc4ccccc4)CC3)cc2c1 ZINC000019586519 570895187 /nfs/dbraw/zinc/89/51/87/570895187.db2.gz OFLJSEJOBURQLH-UHFFFAOYSA-N 2 2 363.505 4.273 40 0 FIABLP COc1ccc2[nH]c(C[NH+]3CCC([N@@H+](C)Cc4ccccc4)CC3)cc2c1 ZINC000019586519 570895191 /nfs/dbraw/zinc/89/51/91/570895191.db2.gz OFLJSEJOBURQLH-UHFFFAOYSA-N 2 2 363.505 4.273 40 0 FIABLP Fc1ccc(C[N@H+](CCCn2cc[nH+]c2)Cc2cc(F)cc(F)c2)cc1 ZINC000043277675 208305313 /nfs/dbraw/zinc/30/53/13/208305313.db2.gz SZUPMJBLZHOFMX-UHFFFAOYSA-N 2 2 359.395 4.393 40 0 FIABLP Fc1ccc(C[N@@H+](CCCn2cc[nH+]c2)Cc2cc(F)cc(F)c2)cc1 ZINC000043277675 208305320 /nfs/dbraw/zinc/30/53/20/208305320.db2.gz SZUPMJBLZHOFMX-UHFFFAOYSA-N 2 2 359.395 4.393 40 0 FIABLP COc1ccccc1C[N@H+](Cc1ccncc1)C1CC(C)(C)[NH2+]C(C)(C)C1 ZINC000013992609 570840512 /nfs/dbraw/zinc/84/05/12/570840512.db2.gz HKCKOBPKIVFNES-UHFFFAOYSA-N 2 2 367.537 4.402 40 0 FIABLP COc1ccccc1C[N@@H+](Cc1ccncc1)C1CC(C)(C)[NH2+]C(C)(C)C1 ZINC000013992609 570840513 /nfs/dbraw/zinc/84/05/13/570840513.db2.gz HKCKOBPKIVFNES-UHFFFAOYSA-N 2 2 367.537 4.402 40 0 FIABLP CC(C)(CO)[NH2+]CC(C)(C)[NH2+][C@H](Cc1ccccc1Cl)c1ccccc1 ZINC000019365995 570887943 /nfs/dbraw/zinc/88/79/43/570887943.db2.gz JHHSEALESJWYCK-HXUWFJFHSA-N 2 2 374.956 4.353 40 0 FIABLP CCn1c2ccc(NC(=O)CCCn3cc[nH+]c3C)cc2[nH+]c1C(C)C ZINC000019524249 570891585 /nfs/dbraw/zinc/89/15/85/570891585.db2.gz JKYIYLKXXQOQTM-UHFFFAOYSA-N 2 2 353.470 4.103 40 0 FIABLP CCCn1nc(C)c(-c2c[nH+]cn2[C@@H](CC[NH+](C)C)c2ccccc2)c1C ZINC000019654620 570896718 /nfs/dbraw/zinc/89/67/18/570896718.db2.gz LYJJZFACRXFYJO-FQEVSTJZSA-N 2 2 365.525 4.315 40 0 FIABLP C[C@H]([NH2+]CC[NH+](C)C)[C@@H]1CC[C@H]2[C@H]3CCc4cc(O)ccc4[C@@H]3CC[C@]12C ZINC000022586821 570946706 /nfs/dbraw/zinc/94/67/06/570946706.db2.gz OQLPSYJNZRYLOQ-IYVOBMDJSA-N 2 2 370.581 4.404 40 0 in-vitro FIABLP C[NH+](C)CCCNc1nc(Nc2ccc(C(C)(C)C)cc2)cc(C2CC2)[nH+]1 ZINC000329039096 571108243 /nfs/dbraw/zinc/10/82/43/571108243.db2.gz RUZDZYYFFHZLCY-UHFFFAOYSA-N 2 2 367.541 4.181 40 0 FIABLP Cc1cc(Nc2ncccn2)cc([C@@H]2CCC[N@H+](CCc3ccccc3)C2)[nH+]1 ZINC000072374829 571185473 /nfs/dbraw/zinc/18/54/73/571185473.db2.gz COHPJNOMIPHOJL-HXUWFJFHSA-N 2 2 373.504 4.346 40 0 FIABLP Cc1cc(Nc2ncccn2)cc([C@@H]2CCC[N@@H+](CCc3ccccc3)C2)[nH+]1 ZINC000072374829 571185475 /nfs/dbraw/zinc/18/54/75/571185475.db2.gz COHPJNOMIPHOJL-HXUWFJFHSA-N 2 2 373.504 4.346 40 0 FIABLP CCn1c[nH+]cc1CN(Cc1ccc(C)o1)C1CC(C)(C)[NH2+]C(C)(C)C1 ZINC000012116746 207339763 /nfs/dbraw/zinc/33/97/63/207339763.db2.gz GCFXOCSUMBZCEV-UHFFFAOYSA-N 2 2 358.530 4.116 40 0 FIABLP CCn1nc(C)c(C[N@H+](CCCn2cc[nH+]c2)Cc2ccccc2C)c1C ZINC000036740166 208171311 /nfs/dbraw/zinc/17/13/11/208171311.db2.gz DENLQMGDMXSMFT-UHFFFAOYSA-N 2 2 365.525 4.117 40 0 FIABLP CCn1nc(C)c(C[N@@H+](CCCn2cc[nH+]c2)Cc2ccccc2C)c1C ZINC000036740166 208171315 /nfs/dbraw/zinc/17/13/15/208171315.db2.gz DENLQMGDMXSMFT-UHFFFAOYSA-N 2 2 365.525 4.117 40 0 FIABLP C[C@@H]([NH2+]CC[NH+](C)C)[C@H]1CC[C@H]2[C@H]3CCc4cc(O)ccc4[C@@H]3CC[C@]12C ZINC000022586833 570946998 /nfs/dbraw/zinc/94/69/98/570946998.db2.gz OQLPSYJNZRYLOQ-JBAFFBOFSA-N 2 2 370.581 4.404 40 0 in-vitro FIABLP CCc1[nH+]ccn1-c1cccc([C@H]2CCC[N@H+](Cc3ccc(F)cc3)C2)n1 ZINC000072379078 571187404 /nfs/dbraw/zinc/18/74/04/571187404.db2.gz ZUANFGFBVZMUHF-SFHVURJKSA-N 2 2 364.468 4.348 40 0 FIABLP CCc1[nH+]ccn1-c1cccc([C@H]2CCC[N@@H+](Cc3ccc(F)cc3)C2)n1 ZINC000072379078 571187405 /nfs/dbraw/zinc/18/74/05/571187405.db2.gz ZUANFGFBVZMUHF-SFHVURJKSA-N 2 2 364.468 4.348 40 0 FIABLP Cc1cc(C[N@H+](CCCn2cc[nH+]c2)Cc2ccccc2F)cc(C)c1O ZINC000043277852 208304367 /nfs/dbraw/zinc/30/43/67/208304367.db2.gz OTTIGKMPCDLQMB-UHFFFAOYSA-N 2 2 367.468 4.437 40 0 FIABLP Cc1cc(C[N@@H+](CCCn2cc[nH+]c2)Cc2ccccc2F)cc(C)c1O ZINC000043277852 208304373 /nfs/dbraw/zinc/30/43/73/208304373.db2.gz OTTIGKMPCDLQMB-UHFFFAOYSA-N 2 2 367.468 4.437 40 0 FIABLP CC[C@H]1c2ccc(C)n2CC[N@H+]1Cc1ccccc1OCCC[NH+](C)C ZINC000057811480 571123063 /nfs/dbraw/zinc/12/30/63/571123063.db2.gz PBCPAXPUWWVFPI-FQEVSTJZSA-N 2 2 355.526 4.094 40 0 FIABLP CC[C@H]1c2ccc(C)n2CC[N@@H+]1Cc1ccccc1OCCC[NH+](C)C ZINC000057811480 571123066 /nfs/dbraw/zinc/12/30/66/571123066.db2.gz PBCPAXPUWWVFPI-FQEVSTJZSA-N 2 2 355.526 4.094 40 0 FIABLP C[C@H]([NH2+]CC[NH+](C)C)[C@@H]1CC[C@@H]2[C@@H]3CCc4cc(O)ccc4[C@@H]3CC[C@]12C ZINC000025546121 571305223 /nfs/dbraw/zinc/30/52/23/571305223.db2.gz OQLPSYJNZRYLOQ-JQBCYXRUSA-N 2 2 370.581 4.404 40 0 FIABLP CC(C)c1ncc(C[N@H+](CCCn2cc[nH+]c2)Cc2ccc(F)cc2)cn1 ZINC000043277682 208305404 /nfs/dbraw/zinc/30/54/04/208305404.db2.gz GXQSXTOSRCIKEN-UHFFFAOYSA-N 2 2 367.472 4.028 40 0 FIABLP CC(C)c1ncc(C[N@@H+](CCCn2cc[nH+]c2)Cc2ccc(F)cc2)cn1 ZINC000043277682 208305407 /nfs/dbraw/zinc/30/54/07/208305407.db2.gz GXQSXTOSRCIKEN-UHFFFAOYSA-N 2 2 367.472 4.028 40 0 FIABLP C[C@H]([NH2+]CC[NH+](C)C)[C@@H]1CC[C@@H]2[C@@H]3CCc4cc(O)ccc4[C@@H]3CC[C@@]12C ZINC000022950397 568314846 /nfs/dbraw/zinc/31/48/46/568314846.db2.gz OQLPSYJNZRYLOQ-YDOVHBDFSA-N 2 2 370.581 4.404 40 0 FIABLP Cc1ccc(C[N@H+](CCCn2cc[nH+]c2)Cc2cccc3ncccc23)o1 ZINC000036740255 208172407 /nfs/dbraw/zinc/17/24/07/208172407.db2.gz XJFKVCXMFNZYII-UHFFFAOYSA-N 2 2 360.461 4.425 40 0 FIABLP Cc1ccc(C[N@@H+](CCCn2cc[nH+]c2)Cc2cccc3ncccc23)o1 ZINC000036740255 208172412 /nfs/dbraw/zinc/17/24/12/208172412.db2.gz XJFKVCXMFNZYII-UHFFFAOYSA-N 2 2 360.461 4.425 40 0 FIABLP CC[NH+](CC)CCC[NH2+]CC(=O)N1c2ccccc2Sc2ccccc21 ZINC000026439620 568648127 /nfs/dbraw/zinc/64/81/27/568648127.db2.gz CZTPTNSQKHOJMK-UHFFFAOYSA-N 2 2 369.534 4.137 40 0 FIABLP Cc1ccccc1C[N@@H+]1CCC[C@@H](c2ccc(-c3ccc(N)[nH+]c3)cn2)C1 ZINC000019688751 571327159 /nfs/dbraw/zinc/32/71/59/571327159.db2.gz BSALDQHLMFBGTJ-OAQYLSRUSA-N 2 2 358.489 4.414 40 0 FIABLP Cc1ccccc1C[N@H+]1CCC[C@@H](c2ccc(-c3ccc(N)[nH+]c3)cn2)C1 ZINC000019688751 571327160 /nfs/dbraw/zinc/32/71/60/571327160.db2.gz BSALDQHLMFBGTJ-OAQYLSRUSA-N 2 2 358.489 4.414 40 0 FIABLP Cc1c(C[N@H+](Cc2ccccc2F)C2CC(C)(C)[NH2+]C(C)(C)C2)cnn1C ZINC000012186563 207344851 /nfs/dbraw/zinc/34/48/51/207344851.db2.gz RWTBPYOHZVVBRI-UHFFFAOYSA-N 2 2 372.532 4.179 40 0 FIABLP Cc1c(C[N@@H+](Cc2ccccc2F)C2CC(C)(C)[NH2+]C(C)(C)C2)cnn1C ZINC000012186563 207344854 /nfs/dbraw/zinc/34/48/54/207344854.db2.gz RWTBPYOHZVVBRI-UHFFFAOYSA-N 2 2 372.532 4.179 40 0 FIABLP COc1ccccc1C[N@H+](CCCn1cc[nH+]c1)Cc1sccc1C ZINC000012147000 207343603 /nfs/dbraw/zinc/34/36/03/207343603.db2.gz AQZCJTUEGQMIPZ-UHFFFAOYSA-N 2 2 355.507 4.354 40 0 FIABLP COc1ccccc1C[N@@H+](CCCn1cc[nH+]c1)Cc1sccc1C ZINC000012147000 207343607 /nfs/dbraw/zinc/34/36/07/207343607.db2.gz AQZCJTUEGQMIPZ-UHFFFAOYSA-N 2 2 355.507 4.354 40 0 FIABLP C/C(=C\c1ccccc1)C[NH+]1CCc2nc([C@@H]3CCCC[N@H+]3C)ncc2C1 ZINC000019014420 211199876 /nfs/dbraw/zinc/19/98/76/211199876.db2.gz BBTSNGLGZUNIKA-RRXSNJIPSA-N 2 2 362.521 4.095 40 0 FIABLP C/C(=C\c1ccccc1)C[NH+]1CCc2nc([C@@H]3CCCC[N@@H+]3C)ncc2C1 ZINC000019014420 211199880 /nfs/dbraw/zinc/19/98/80/211199880.db2.gz BBTSNGLGZUNIKA-RRXSNJIPSA-N 2 2 362.521 4.095 40 0 FIABLP C/C(=C\c1ccccc1)C[N@@H+]1CCc2nc([C@@H]3CCCC[NH+]3C)ncc2C1 ZINC000019014420 211199884 /nfs/dbraw/zinc/19/98/84/211199884.db2.gz BBTSNGLGZUNIKA-RRXSNJIPSA-N 2 2 362.521 4.095 40 0 FIABLP C/C(=C\c1ccccc1)C[N@H+]1CCc2nc([C@@H]3CCCC[NH+]3C)ncc2C1 ZINC000019014420 211199886 /nfs/dbraw/zinc/19/98/86/211199886.db2.gz BBTSNGLGZUNIKA-RRXSNJIPSA-N 2 2 362.521 4.095 40 0 FIABLP CCn1c[nH+]cc1CN(Cc1ccccc1F)C1CC(C)(C)[NH2+]C(C)(C)C1 ZINC000012143707 570722193 /nfs/dbraw/zinc/72/21/93/570722193.db2.gz RQKZNRFVYXJSNF-UHFFFAOYSA-N 2 2 372.532 4.354 40 0 FIABLP COc1ccccc1C[N@H+](CCCn1cc[nH+]c1)Cc1c[nH]c2ccccc12 ZINC000036740317 571081472 /nfs/dbraw/zinc/08/14/72/571081472.db2.gz KXTIYBUTUZCHDG-UHFFFAOYSA-N 2 2 374.488 4.466 40 0 FIABLP COc1ccccc1C[N@@H+](CCCn1cc[nH+]c1)Cc1c[nH]c2ccccc12 ZINC000036740317 571081474 /nfs/dbraw/zinc/08/14/74/571081474.db2.gz KXTIYBUTUZCHDG-UHFFFAOYSA-N 2 2 374.488 4.466 40 0 FIABLP CCc1[nH+]ccn1-c1cccc([C@H]2CCC[N@@H+]2Cc2ccc(OC)cc2)n1 ZINC000072379116 571187632 /nfs/dbraw/zinc/18/76/32/571187632.db2.gz FCOQPLNYJXWQSB-HXUWFJFHSA-N 2 2 362.477 4.175 40 0 FIABLP CCc1[nH+]ccn1-c1cccc([C@H]2CCC[N@H+]2Cc2ccc(OC)cc2)n1 ZINC000072379116 571187635 /nfs/dbraw/zinc/18/76/35/571187635.db2.gz FCOQPLNYJXWQSB-HXUWFJFHSA-N 2 2 362.477 4.175 40 0 FIABLP Fc1cccc(C[N@H+](CCCn2cc[nH+]c2)Cc2ccc(F)cc2F)c1 ZINC000013991151 220101939 /nfs/dbraw/zinc/10/19/39/220101939.db2.gz RNZIMMVSWILEGO-UHFFFAOYSA-N 2 2 359.395 4.393 40 0 FIABLP Fc1cccc(C[N@@H+](CCCn2cc[nH+]c2)Cc2ccc(F)cc2F)c1 ZINC000013991151 220101943 /nfs/dbraw/zinc/10/19/43/220101943.db2.gz RNZIMMVSWILEGO-UHFFFAOYSA-N 2 2 359.395 4.393 40 0 FIABLP Cc1nn(C)cc1C[N@H+](Cc1ccc(F)cc1)C1CC(C)(C)[NH2+]C(C)(C)C1 ZINC000012186555 570724663 /nfs/dbraw/zinc/72/46/63/570724663.db2.gz FBFKYTDPCRPKRK-UHFFFAOYSA-N 2 2 372.532 4.179 40 0 FIABLP Cc1nn(C)cc1C[N@@H+](Cc1ccc(F)cc1)C1CC(C)(C)[NH2+]C(C)(C)C1 ZINC000012186555 570724669 /nfs/dbraw/zinc/72/46/69/570724669.db2.gz FBFKYTDPCRPKRK-UHFFFAOYSA-N 2 2 372.532 4.179 40 0 FIABLP CC(C)(C)c1n[nH]cc1C[N@H+](CCCn1cc[nH+]c1)C[C@H]1CC=CCC1 ZINC000043277744 571100025 /nfs/dbraw/zinc/10/00/25/571100025.db2.gz BKDILGHEBIMTPO-SFHVURJKSA-N 2 2 355.530 4.152 40 0 FIABLP CC(C)(C)c1n[nH]cc1C[N@@H+](CCCn1cc[nH+]c1)C[C@H]1CC=CCC1 ZINC000043277744 571100029 /nfs/dbraw/zinc/10/00/29/571100029.db2.gz BKDILGHEBIMTPO-SFHVURJKSA-N 2 2 355.530 4.152 40 0 FIABLP COc1ccccc1C[N@H+](CCCn1cc[nH+]c1)Cc1c(F)cccc1F ZINC000043277809 571100109 /nfs/dbraw/zinc/10/01/09/571100109.db2.gz WTVGDPREZZBFBJ-UHFFFAOYSA-N 2 2 371.431 4.262 40 0 FIABLP COc1ccccc1C[N@@H+](CCCn1cc[nH+]c1)Cc1c(F)cccc1F ZINC000043277809 571100113 /nfs/dbraw/zinc/10/01/13/571100113.db2.gz WTVGDPREZZBFBJ-UHFFFAOYSA-N 2 2 371.431 4.262 40 0 FIABLP Cc1ccc(C[N@H+](CCCn2cc[nH+]c2)Cc2ccc3c(c2)CCO3)s1 ZINC000043277887 571100313 /nfs/dbraw/zinc/10/03/13/571100313.db2.gz WJKMIQVCWQDEJE-UHFFFAOYSA-N 2 2 367.518 4.280 40 0 FIABLP Cc1ccc(C[N@@H+](CCCn2cc[nH+]c2)Cc2ccc3c(c2)CCO3)s1 ZINC000043277887 571100314 /nfs/dbraw/zinc/10/03/14/571100314.db2.gz WJKMIQVCWQDEJE-UHFFFAOYSA-N 2 2 367.518 4.280 40 0 FIABLP CCc1[nH+]ccn1-c1cccc([C@@H]2CCC[N@@H+]2Cc2ccc(OC)cc2)n1 ZINC000072379115 571187584 /nfs/dbraw/zinc/18/75/84/571187584.db2.gz FCOQPLNYJXWQSB-FQEVSTJZSA-N 2 2 362.477 4.175 40 0 FIABLP CCc1[nH+]ccn1-c1cccc([C@@H]2CCC[N@H+]2Cc2ccc(OC)cc2)n1 ZINC000072379115 571187585 /nfs/dbraw/zinc/18/75/85/571187585.db2.gz FCOQPLNYJXWQSB-FQEVSTJZSA-N 2 2 362.477 4.175 40 0 FIABLP CC(C)(CO)[NH2+]CC(C)(C)[NH2+][C@@H](Cc1ccccc1Cl)c1ccccc1 ZINC000019367531 211217552 /nfs/dbraw/zinc/21/75/52/211217552.db2.gz JHHSEALESJWYCK-FQEVSTJZSA-N 2 2 374.956 4.353 40 0 FIABLP Cc1nn(C)cc1C[N@H+](Cc1ccccc1F)C1CC(C)(C)[NH2+]C(C)(C)C1 ZINC000012186565 570724968 /nfs/dbraw/zinc/72/49/68/570724968.db2.gz NZPULZKLHXBNKU-UHFFFAOYSA-N 2 2 372.532 4.179 40 0 FIABLP Cc1nn(C)cc1C[N@@H+](Cc1ccccc1F)C1CC(C)(C)[NH2+]C(C)(C)C1 ZINC000012186565 570724969 /nfs/dbraw/zinc/72/49/69/570724969.db2.gz NZPULZKLHXBNKU-UHFFFAOYSA-N 2 2 372.532 4.179 40 0 FIABLP COCc1ccc(C[N@H+](Cc2ccccn2)C2CC(C)(C)[NH2+]C(C)(C)C2)o1 ZINC000036740509 571081412 /nfs/dbraw/zinc/08/14/12/571081412.db2.gz QKXHJJNDAVQQSU-UHFFFAOYSA-N 2 2 371.525 4.132 40 0 FIABLP COCc1ccc(C[N@@H+](Cc2ccccn2)C2CC(C)(C)[NH2+]C(C)(C)C2)o1 ZINC000036740509 571081414 /nfs/dbraw/zinc/08/14/14/571081414.db2.gz QKXHJJNDAVQQSU-UHFFFAOYSA-N 2 2 371.525 4.132 40 0 FIABLP Cc1ccc(C[N@H+](CCCn2cc[nH+]c2)Cc2c[nH]nc2C(C)(C)C)s1 ZINC000036740433 571081457 /nfs/dbraw/zinc/08/14/57/571081457.db2.gz IRDBOLWRSQMFIA-UHFFFAOYSA-N 2 2 371.554 4.366 40 0 FIABLP Cc1ccc(C[N@@H+](CCCn2cc[nH+]c2)Cc2c[nH]nc2C(C)(C)C)s1 ZINC000036740433 571081459 /nfs/dbraw/zinc/08/14/59/571081459.db2.gz IRDBOLWRSQMFIA-UHFFFAOYSA-N 2 2 371.554 4.366 40 0 FIABLP COc1ccc(F)c(C[N@H+](CCCn2cc[nH+]c2)Cc2ccccc2F)c1 ZINC000043277854 571100127 /nfs/dbraw/zinc/10/01/27/571100127.db2.gz AKNYAMXOBRGFAX-UHFFFAOYSA-N 2 2 371.431 4.262 40 0 FIABLP COc1ccc(F)c(C[N@@H+](CCCn2cc[nH+]c2)Cc2ccccc2F)c1 ZINC000043277854 571100131 /nfs/dbraw/zinc/10/01/31/571100131.db2.gz AKNYAMXOBRGFAX-UHFFFAOYSA-N 2 2 371.431 4.262 40 0 FIABLP CC(C)c1[nH+]ccn1-c1nccnc1[C@H]1CCC[N@H+](Cc2ccccc2)C1 ZINC000072350489 571181680 /nfs/dbraw/zinc/18/16/80/571181680.db2.gz SBLYEULJBGYGKP-IBGZPJMESA-N 2 2 361.493 4.165 40 0 FIABLP CC(C)c1[nH+]ccn1-c1nccnc1[C@H]1CCC[N@@H+](Cc2ccccc2)C1 ZINC000072350489 571181681 /nfs/dbraw/zinc/18/16/81/571181681.db2.gz SBLYEULJBGYGKP-IBGZPJMESA-N 2 2 361.493 4.165 40 0 FIABLP CC(C)c1[nH+]ccn1-c1nccnc1[C@@H]1CCC[N@@H+]1Cc1ccc(F)cc1 ZINC000072359237 571183868 /nfs/dbraw/zinc/18/38/68/571183868.db2.gz VDUNHAFDDOEFLF-SFHVURJKSA-N 2 2 365.456 4.262 40 0 FIABLP CC(C)c1[nH+]ccn1-c1nccnc1[C@@H]1CCC[N@H+]1Cc1ccc(F)cc1 ZINC000072359237 571183872 /nfs/dbraw/zinc/18/38/72/571183872.db2.gz VDUNHAFDDOEFLF-SFHVURJKSA-N 2 2 365.456 4.262 40 0 FIABLP CCc1[nH+]ccn1-c1cccc(C2CC[NH+](Cc3ccc(F)cc3)CC2)n1 ZINC000072378646 571186952 /nfs/dbraw/zinc/18/69/52/571186952.db2.gz ITUUNKHKYCIFPH-UHFFFAOYSA-N 2 2 364.468 4.348 40 0 FIABLP C[NH+](C)Cc1ccnc([C@H]2CCC[N@@H+]2Cc2cc3ccccc3s2)n1 ZINC000257317380 223063526 /nfs/dbraw/zinc/06/35/26/223063526.db2.gz VJNSMWPBCQMHRP-GOSISDBHSA-N 2 2 352.507 4.090 40 0 FIABLP C[NH+](C)Cc1ccnc([C@H]2CCC[N@H+]2Cc2cc3ccccc3s2)n1 ZINC000257317380 223063528 /nfs/dbraw/zinc/06/35/28/223063528.db2.gz VJNSMWPBCQMHRP-GOSISDBHSA-N 2 2 352.507 4.090 40 0 FIABLP Cc1cc(C)c(C[N@@H+]2CCO[C@]3(CCCC[C@H]3[NH+]3CCCC3)C2)cc1C ZINC000306136510 223112203 /nfs/dbraw/zinc/11/22/03/223112203.db2.gz PVQOTSXUDFCBDQ-DHIUTWEWSA-N 2 2 356.554 4.221 40 0 FIABLP Cc1cc(C)c(C[N@H+]2CCO[C@]3(CCCC[C@H]3[NH+]3CCCC3)C2)cc1C ZINC000306136510 223112205 /nfs/dbraw/zinc/11/22/05/223112205.db2.gz PVQOTSXUDFCBDQ-DHIUTWEWSA-N 2 2 356.554 4.221 40 0 FIABLP Cc1nc2ccc(Cl)cn2c1C[NH2+][C@H](CC[NH+](C)C)c1ccccc1 ZINC000019715705 211249310 /nfs/dbraw/zinc/24/93/10/211249310.db2.gz AWQUQSWBYHADRD-GOSISDBHSA-N 2 2 356.901 4.079 40 0 FIABLP CCc1[nH+]c2cc(NC(=O)c3ccccc3Cn3cc[nH+]c3)ccc2n1CC ZINC000019523221 211228208 /nfs/dbraw/zinc/22/82/08/211228208.db2.gz JHIXCCHLFOBOLC-UHFFFAOYSA-N 2 2 373.460 4.116 40 0 FIABLP COc1ccccc1C[N@H+](CCCn1cc[nH+]c1)Cc1cc(F)ccc1F ZINC000043277812 571100259 /nfs/dbraw/zinc/10/02/59/571100259.db2.gz NSZHINBFHIDSDU-UHFFFAOYSA-N 2 2 371.431 4.262 40 0 FIABLP COc1ccccc1C[N@@H+](CCCn1cc[nH+]c1)Cc1cc(F)ccc1F ZINC000043277812 571100261 /nfs/dbraw/zinc/10/02/61/571100261.db2.gz NSZHINBFHIDSDU-UHFFFAOYSA-N 2 2 371.431 4.262 40 0 FIABLP CC(C)c1[nH+]ccn1-c1nccnc1[C@H]1CCC[N@@H+]1Cc1ccc(F)cc1 ZINC000072359238 571183781 /nfs/dbraw/zinc/18/37/81/571183781.db2.gz VDUNHAFDDOEFLF-GOSISDBHSA-N 2 2 365.456 4.262 40 0 FIABLP CC(C)c1[nH+]ccn1-c1nccnc1[C@H]1CCC[N@H+]1Cc1ccc(F)cc1 ZINC000072359238 571183783 /nfs/dbraw/zinc/18/37/83/571183783.db2.gz VDUNHAFDDOEFLF-GOSISDBHSA-N 2 2 365.456 4.262 40 0 FIABLP C[C@H]([NH2+]CC[NH+](C)C)[C@@H]1CC[C@@H]2[C@@H]3CCc4cc(O)ccc4[C@H]3CC[C@@]12C ZINC000254017813 571291921 /nfs/dbraw/zinc/29/19/21/571291921.db2.gz OQLPSYJNZRYLOQ-BFIGJCJDSA-N 2 2 370.581 4.404 40 0 FIABLP COc1ccc2cc(C[N@H+](CCC[NH+](C)C)Cc3ccccn3)ccc2c1 ZINC000013990773 220101624 /nfs/dbraw/zinc/10/16/24/220101624.db2.gz CLESSYHMNXQQCT-UHFFFAOYSA-N 2 2 363.505 4.197 40 0 FIABLP COc1ccc2cc(C[N@@H+](CCC[NH+](C)C)Cc3ccccn3)ccc2c1 ZINC000013990773 220101627 /nfs/dbraw/zinc/10/16/27/220101627.db2.gz CLESSYHMNXQQCT-UHFFFAOYSA-N 2 2 363.505 4.197 40 0 FIABLP Cc1cccc(C[N@H+](CCCn2cc[nH+]c2)Cc2ccccc2Cl)n1 ZINC000019236102 211209062 /nfs/dbraw/zinc/20/90/62/211209062.db2.gz JNWRCUXGLAZYSD-UHFFFAOYSA-N 2 2 354.885 4.332 40 0 FIABLP Cc1cccc(C[N@@H+](CCCn2cc[nH+]c2)Cc2ccccc2Cl)n1 ZINC000019236102 211209065 /nfs/dbraw/zinc/20/90/65/211209065.db2.gz JNWRCUXGLAZYSD-UHFFFAOYSA-N 2 2 354.885 4.332 40 0 FIABLP COc1ccccc1C[N@H+](Cc1cccnc1)C1CC(C)(C)[NH2+]C(C)(C)C1 ZINC000036740482 571081431 /nfs/dbraw/zinc/08/14/31/571081431.db2.gz LTGDLVDZKSOECD-UHFFFAOYSA-N 2 2 367.537 4.402 40 0 FIABLP COc1ccccc1C[N@@H+](Cc1cccnc1)C1CC(C)(C)[NH2+]C(C)(C)C1 ZINC000036740482 571081433 /nfs/dbraw/zinc/08/14/33/571081433.db2.gz LTGDLVDZKSOECD-UHFFFAOYSA-N 2 2 367.537 4.402 40 0 FIABLP Cc1ccccc1C[N@H+](CCCn1cc[nH+]c1)Cc1nc2ccccc2[nH]1 ZINC000043277695 571100292 /nfs/dbraw/zinc/10/02/92/571100292.db2.gz AUMZTOGDHNHWOB-UHFFFAOYSA-N 2 2 359.477 4.160 40 0 FIABLP Cc1ccccc1C[N@@H+](CCCn1cc[nH+]c1)Cc1nc2ccccc2[nH]1 ZINC000043277695 571100294 /nfs/dbraw/zinc/10/02/94/571100294.db2.gz AUMZTOGDHNHWOB-UHFFFAOYSA-N 2 2 359.477 4.160 40 0 FIABLP CCc1[nH+]ccn1-c1cccc(C2CC[NH+](CCc3ccccc3)CC2)n1 ZINC000072378699 571187339 /nfs/dbraw/zinc/18/73/39/571187339.db2.gz ZZNJSBIYQCXGFR-UHFFFAOYSA-N 2 2 360.505 4.252 40 0 FIABLP CCc1[nH+]ccn1-c1cccc([C@H]2CCC[N@@H+]2Cc2ccc(F)cc2)n1 ZINC000072379072 571187459 /nfs/dbraw/zinc/18/74/59/571187459.db2.gz APFACWXZPWWJTJ-LJQANCHMSA-N 2 2 350.441 4.306 40 0 FIABLP CCc1[nH+]ccn1-c1cccc([C@H]2CCC[N@H+]2Cc2ccc(F)cc2)n1 ZINC000072379072 571187460 /nfs/dbraw/zinc/18/74/60/571187460.db2.gz APFACWXZPWWJTJ-LJQANCHMSA-N 2 2 350.441 4.306 40 0 FIABLP CC[NH+](CC)c1ccc(CCc2ccc([NH+](CC)CC)cc2N)c(N)c1 ZINC000001665870 210365433 /nfs/dbraw/zinc/36/54/33/210365433.db2.gz MBNOUYQICAVQDM-UHFFFAOYSA-N 2 2 354.542 4.329 40 0 FIABLP CCn1c[nH+]cc1CN(Cc1ccc(F)cc1)C1CC(C)(C)[NH2+]C(C)(C)C1 ZINC000012147056 570722816 /nfs/dbraw/zinc/72/28/16/570722816.db2.gz WJSBSGWPVRMMHN-UHFFFAOYSA-N 2 2 372.532 4.354 40 0 FIABLP Fc1ccc(C[N@H+](CCCn2cc[nH+]c2)Cc2ccccc2F)cc1F ZINC000043277836 571100223 /nfs/dbraw/zinc/10/02/23/571100223.db2.gz ACMDGINVHJNUJN-UHFFFAOYSA-N 2 2 359.395 4.393 40 0 FIABLP Fc1ccc(C[N@@H+](CCCn2cc[nH+]c2)Cc2ccccc2F)cc1F ZINC000043277836 571100226 /nfs/dbraw/zinc/10/02/26/571100226.db2.gz ACMDGINVHJNUJN-UHFFFAOYSA-N 2 2 359.395 4.393 40 0 FIABLP CC(C)c1[nH+]ccn1-c1nccnc1[C@H]1CCC[N@@H+]1CCc1ccccc1 ZINC000072359246 571183822 /nfs/dbraw/zinc/18/38/22/571183822.db2.gz GZCBYYKDEWLJKI-LJQANCHMSA-N 2 2 361.493 4.165 40 0 FIABLP CC(C)c1[nH+]ccn1-c1nccnc1[C@H]1CCC[N@H+]1CCc1ccccc1 ZINC000072359246 571183824 /nfs/dbraw/zinc/18/38/24/571183824.db2.gz GZCBYYKDEWLJKI-LJQANCHMSA-N 2 2 361.493 4.165 40 0 FIABLP CCc1[nH+]ccn1-c1cccc([C@@H]2CCC[N@@H+]2Cc2ccc(F)cc2)n1 ZINC000072379071 571187300 /nfs/dbraw/zinc/18/73/00/571187300.db2.gz APFACWXZPWWJTJ-IBGZPJMESA-N 2 2 350.441 4.306 40 0 FIABLP CCc1[nH+]ccn1-c1cccc([C@@H]2CCC[N@H+]2Cc2ccc(F)cc2)n1 ZINC000072379071 571187302 /nfs/dbraw/zinc/18/73/02/571187302.db2.gz APFACWXZPWWJTJ-IBGZPJMESA-N 2 2 350.441 4.306 40 0 FIABLP C/C(=C\c1ccccc1)C[NH+]1CCc2nc([C@H]3CCCC[N@H+]3C)ncc2C1 ZINC000019014418 220233659 /nfs/dbraw/zinc/23/36/59/220233659.db2.gz BBTSNGLGZUNIKA-OVWUPXBPSA-N 2 2 362.521 4.095 40 0 FIABLP C/C(=C\c1ccccc1)C[NH+]1CCc2nc([C@H]3CCCC[N@@H+]3C)ncc2C1 ZINC000019014418 220233662 /nfs/dbraw/zinc/23/36/62/220233662.db2.gz BBTSNGLGZUNIKA-OVWUPXBPSA-N 2 2 362.521 4.095 40 0 FIABLP C/C(=C\c1ccccc1)C[N@@H+]1CCc2nc([C@H]3CCCC[NH+]3C)ncc2C1 ZINC000019014418 220233664 /nfs/dbraw/zinc/23/36/64/220233664.db2.gz BBTSNGLGZUNIKA-OVWUPXBPSA-N 2 2 362.521 4.095 40 0 FIABLP C/C(=C\c1ccccc1)C[N@H+]1CCc2nc([C@H]3CCCC[NH+]3C)ncc2C1 ZINC000019014418 220233667 /nfs/dbraw/zinc/23/36/67/220233667.db2.gz BBTSNGLGZUNIKA-OVWUPXBPSA-N 2 2 362.521 4.095 40 0 FIABLP Cc1noc(C)c1C[N@@H+]1CCC[C@]2(CC[NH+](Cc3ccc(C)cc3)C2)C1 ZINC000096215998 222081423 /nfs/dbraw/zinc/08/14/23/222081423.db2.gz ZFEIZNGRGAALSB-QFIPXVFZSA-N 2 2 353.510 4.088 40 0 FIABLP Cc1noc(C)c1C[N@H+]1CCC[C@]2(CC[NH+](Cc3ccc(C)cc3)C2)C1 ZINC000096215998 222081424 /nfs/dbraw/zinc/08/14/24/222081424.db2.gz ZFEIZNGRGAALSB-QFIPXVFZSA-N 2 2 353.510 4.088 40 0 FIABLP Cc1noc(C)c1C[NH+]1CCC[C@]2(CC[N@H+](Cc3ccc(C)cc3)C2)C1 ZINC000096215998 222081427 /nfs/dbraw/zinc/08/14/27/222081427.db2.gz ZFEIZNGRGAALSB-QFIPXVFZSA-N 2 2 353.510 4.088 40 0 FIABLP Cc1noc(C)c1C[NH+]1CCC[C@]2(CC[N@@H+](Cc3ccc(C)cc3)C2)C1 ZINC000096215998 222081429 /nfs/dbraw/zinc/08/14/29/222081429.db2.gz ZFEIZNGRGAALSB-QFIPXVFZSA-N 2 2 353.510 4.088 40 0 FIABLP CC(C)c1[nH+]ccn1-c1cccc([C@H]2CCC[N@H+](Cc3cccnc3)C2)n1 ZINC000072379068 571187307 /nfs/dbraw/zinc/18/73/07/571187307.db2.gz BAHRSIPDOSGRBL-IBGZPJMESA-N 2 2 361.493 4.165 40 0 FIABLP CC(C)c1[nH+]ccn1-c1cccc([C@H]2CCC[N@@H+](Cc3cccnc3)C2)n1 ZINC000072379068 571187309 /nfs/dbraw/zinc/18/73/09/571187309.db2.gz BAHRSIPDOSGRBL-IBGZPJMESA-N 2 2 361.493 4.165 40 0 FIABLP CCc1oc2ccccc2c1C[N@H+](CCC[NH+](C)C)Cc1ccccn1 ZINC000013990791 220101747 /nfs/dbraw/zinc/10/17/47/220101747.db2.gz FMRVTINCJAZQMC-UHFFFAOYSA-N 2 2 351.494 4.344 40 0 FIABLP CCc1oc2ccccc2c1C[N@@H+](CCC[NH+](C)C)Cc1ccccn1 ZINC000013990791 220101748 /nfs/dbraw/zinc/10/17/48/220101748.db2.gz FMRVTINCJAZQMC-UHFFFAOYSA-N 2 2 351.494 4.344 40 0 FIABLP C[C@@H](CC[N@@H+]1CCc2nc([C@@H]3CCCC[NH+]3C)ncc2C1)c1ccccc1 ZINC000019455719 220257063 /nfs/dbraw/zinc/25/70/63/220257063.db2.gz XMIGJZFWLPJIND-AVRDEDQJSA-N 2 2 364.537 4.185 40 0 FIABLP C[C@@H](CC[N@H+]1CCc2nc([C@@H]3CCCC[NH+]3C)ncc2C1)c1ccccc1 ZINC000019455719 220257067 /nfs/dbraw/zinc/25/70/67/220257067.db2.gz XMIGJZFWLPJIND-AVRDEDQJSA-N 2 2 364.537 4.185 40 0 FIABLP C[C@@H](CC[NH+]1CCc2nc([C@@H]3CCCC[N@@H+]3C)ncc2C1)c1ccccc1 ZINC000019455719 220257071 /nfs/dbraw/zinc/25/70/71/220257071.db2.gz XMIGJZFWLPJIND-AVRDEDQJSA-N 2 2 364.537 4.185 40 0 FIABLP C[C@@H](CC[NH+]1CCc2nc([C@@H]3CCCC[N@H+]3C)ncc2C1)c1ccccc1 ZINC000019455719 220257073 /nfs/dbraw/zinc/25/70/73/220257073.db2.gz XMIGJZFWLPJIND-AVRDEDQJSA-N 2 2 364.537 4.185 40 0 FIABLP Cc1cc(N2CC[NH2+]CC2)c2c(Cl)ccc(Oc3ccccc3)c2[nH+]1 ZINC000225322296 132284388 /nfs/dbraw/zinc/28/43/88/132284388.db2.gz NZRWUUJRHOTICF-UHFFFAOYSA-N 2 2 353.853 4.399 40 0 FIABLP C[C@H]([NH2+]CC[NH+](C)C)[C@@H]1CC[C@@H]2[C@H]3CCc4cc(O)ccc4[C@@H]3CC[C@]12C ZINC000036370928 570696819 /nfs/dbraw/zinc/69/68/19/570696819.db2.gz OQLPSYJNZRYLOQ-QKBRXQIZSA-N 2 2 370.581 4.404 40 0 FIABLP COc1cccc(C[N@H+](Cc2ccncc2)C2CC(C)(C)[NH2+]C(C)(C)C2)c1 ZINC000036740543 571081444 /nfs/dbraw/zinc/08/14/44/571081444.db2.gz TZLBRVMELDPNMU-UHFFFAOYSA-N 2 2 367.537 4.402 40 0 FIABLP COc1cccc(C[N@@H+](Cc2ccncc2)C2CC(C)(C)[NH2+]C(C)(C)C2)c1 ZINC000036740543 571081445 /nfs/dbraw/zinc/08/14/45/571081445.db2.gz TZLBRVMELDPNMU-UHFFFAOYSA-N 2 2 367.537 4.402 40 0 FIABLP CC[C@@H]1c2ccc(C)n2CC[N@H+]1Cc1ccccc1OCCC[NH+](C)C ZINC000057811478 221094313 /nfs/dbraw/zinc/09/43/13/221094313.db2.gz PBCPAXPUWWVFPI-HXUWFJFHSA-N 2 2 355.526 4.094 40 0 FIABLP CC[C@@H]1c2ccc(C)n2CC[N@@H+]1Cc1ccccc1OCCC[NH+](C)C ZINC000057811478 221094316 /nfs/dbraw/zinc/09/43/16/221094316.db2.gz PBCPAXPUWWVFPI-HXUWFJFHSA-N 2 2 355.526 4.094 40 0 FIABLP COc1ccc2c(c1)C1(CC[NH+](Cc3ccc(C)s3)CC1)[N@@H+](C)CC2 ZINC000096100214 222022218 /nfs/dbraw/zinc/02/22/18/222022218.db2.gz CRZQQNYTZPAEGJ-UHFFFAOYSA-N 2 2 356.535 4.044 40 0 FIABLP COc1ccc2c(c1)C1(CC[NH+](Cc3ccc(C)s3)CC1)[N@H+](C)CC2 ZINC000096100214 222022223 /nfs/dbraw/zinc/02/22/23/222022223.db2.gz CRZQQNYTZPAEGJ-UHFFFAOYSA-N 2 2 356.535 4.044 40 0 FIABLP C[NH+](C)CC(C[NH+](C)C)C(=O)c1ccc(Oc2ccc(Cl)cc2)cc1 ZINC000001607910 570503189 /nfs/dbraw/zinc/50/31/89/570503189.db2.gz ISNJZZHGBBQZJI-UHFFFAOYSA-N 2 2 360.885 4.054 40 0 FIABLP CCc1[nH+]ccn1-c1cccc([C@@H]2CCC[N@H+](Cc3ccc(F)cc3)C2)n1 ZINC000072379077 571187380 /nfs/dbraw/zinc/18/73/80/571187380.db2.gz ZUANFGFBVZMUHF-GOSISDBHSA-N 2 2 364.468 4.348 40 0 FIABLP CCc1[nH+]ccn1-c1cccc([C@@H]2CCC[N@@H+](Cc3ccc(F)cc3)C2)n1 ZINC000072379077 571187382 /nfs/dbraw/zinc/18/73/82/571187382.db2.gz ZUANFGFBVZMUHF-GOSISDBHSA-N 2 2 364.468 4.348 40 0 FIABLP C[C@H](CC[N@@H+]1CCc2nc([C@@H]3CCCC[NH+]3C)ncc2C1)c1ccccc1 ZINC000019455720 220257720 /nfs/dbraw/zinc/25/77/20/220257720.db2.gz XMIGJZFWLPJIND-GCJKJVERSA-N 2 2 364.537 4.185 40 0 FIABLP C[C@H](CC[N@H+]1CCc2nc([C@@H]3CCCC[NH+]3C)ncc2C1)c1ccccc1 ZINC000019455720 220257725 /nfs/dbraw/zinc/25/77/25/220257725.db2.gz XMIGJZFWLPJIND-GCJKJVERSA-N 2 2 364.537 4.185 40 0 FIABLP C[C@H](CC[NH+]1CCc2nc([C@@H]3CCCC[N@@H+]3C)ncc2C1)c1ccccc1 ZINC000019455720 220257727 /nfs/dbraw/zinc/25/77/27/220257727.db2.gz XMIGJZFWLPJIND-GCJKJVERSA-N 2 2 364.537 4.185 40 0 FIABLP C[C@H](CC[NH+]1CCc2nc([C@@H]3CCCC[N@H+]3C)ncc2C1)c1ccccc1 ZINC000019455720 220257729 /nfs/dbraw/zinc/25/77/29/220257729.db2.gz XMIGJZFWLPJIND-GCJKJVERSA-N 2 2 364.537 4.185 40 0 FIABLP COc1ccccc1C[N@H+](CCCn1cc[nH+]c1)Cc1ccc(C)s1 ZINC000012147001 570722785 /nfs/dbraw/zinc/72/27/85/570722785.db2.gz WDHPGWMLSVPDOB-UHFFFAOYSA-N 2 2 355.507 4.354 40 0 FIABLP COc1ccccc1C[N@@H+](CCCn1cc[nH+]c1)Cc1ccc(C)s1 ZINC000012147001 570722788 /nfs/dbraw/zinc/72/27/88/570722788.db2.gz WDHPGWMLSVPDOB-UHFFFAOYSA-N 2 2 355.507 4.354 40 0 FIABLP Fc1ccc(F)c(C[N@H+](CCCn2cc[nH+]c2)Cc2ccccc2F)c1 ZINC000043277838 571100207 /nfs/dbraw/zinc/10/02/07/571100207.db2.gz URVOGHUGBIBMMJ-UHFFFAOYSA-N 2 2 359.395 4.393 40 0 FIABLP Fc1ccc(F)c(C[N@@H+](CCCn2cc[nH+]c2)Cc2ccccc2F)c1 ZINC000043277838 571100209 /nfs/dbraw/zinc/10/02/09/571100209.db2.gz URVOGHUGBIBMMJ-UHFFFAOYSA-N 2 2 359.395 4.393 40 0 FIABLP Cc1nc2sccn2c1C[N@H+](CCCn1cc[nH+]c1)C[C@H]1CC=CCC1 ZINC000043277738 571100332 /nfs/dbraw/zinc/10/03/32/571100332.db2.gz MGFONALXWQVBNE-SFHVURJKSA-N 2 2 369.538 4.149 40 0 FIABLP Cc1nc2sccn2c1C[N@@H+](CCCn1cc[nH+]c1)C[C@H]1CC=CCC1 ZINC000043277738 571100333 /nfs/dbraw/zinc/10/03/33/571100333.db2.gz MGFONALXWQVBNE-SFHVURJKSA-N 2 2 369.538 4.149 40 0 FIABLP Cc1cc(Nc2cc(C3CC3)[nH+]c(NCCC[NH+](C)C)n2)ccc1C(C)C ZINC000328956381 223125122 /nfs/dbraw/zinc/12/51/22/223125122.db2.gz AFSNNDACQKJCQH-UHFFFAOYSA-N 2 2 367.541 4.315 40 0 FIABLP Cc1[nH+]c[nH]c1CN(Cc1ccc(F)cc1)C1CC(C)(C)[NH2+]C(C)(C)C1 ZINC000012116736 570719754 /nfs/dbraw/zinc/71/97/54/570719754.db2.gz UTCOUNMQQKKCSM-UHFFFAOYSA-N 2 2 358.505 4.169 40 0 FIABLP CC(C)(C)c1n[nH]cc1C[N@H+](CCCn1cc[nH+]c1)C[C@@H]1CC=CCC1 ZINC000043277745 571100328 /nfs/dbraw/zinc/10/03/28/571100328.db2.gz BKDILGHEBIMTPO-GOSISDBHSA-N 2 2 355.530 4.152 40 0 FIABLP CC(C)(C)c1n[nH]cc1C[N@@H+](CCCn1cc[nH+]c1)C[C@@H]1CC=CCC1 ZINC000043277745 571100329 /nfs/dbraw/zinc/10/03/29/571100329.db2.gz BKDILGHEBIMTPO-GOSISDBHSA-N 2 2 355.530 4.152 40 0 FIABLP CC(C)c1[nH+]ccn1-c1cncc([C@@H]2CCC[N@@H+]2Cc2ccc(F)cc2)n1 ZINC000072378653 571186917 /nfs/dbraw/zinc/18/69/17/571186917.db2.gz WFSFZQVNUCOASK-IBGZPJMESA-N 2 2 365.456 4.262 40 0 FIABLP CC(C)c1[nH+]ccn1-c1cncc([C@@H]2CCC[N@H+]2Cc2ccc(F)cc2)n1 ZINC000072378653 571186918 /nfs/dbraw/zinc/18/69/18/571186918.db2.gz WFSFZQVNUCOASK-IBGZPJMESA-N 2 2 365.456 4.262 40 0 FIABLP C[NH+](C)CCCNc1nc(Nc2cccc(F)c2)cc(-c2ccccc2)[nH+]1 ZINC000243352388 222921450 /nfs/dbraw/zinc/92/14/50/222921450.db2.gz LWCQYVAGZXXCIH-UHFFFAOYSA-N 2 2 365.456 4.390 40 0 FIABLP CC(C)c1ncc(C[N@H+](CCCn2cc[nH+]c2)Cc2cccc(F)c2)cn1 ZINC000013991157 220102118 /nfs/dbraw/zinc/10/21/18/220102118.db2.gz WCDWWKRPMCLQGA-UHFFFAOYSA-N 2 2 367.472 4.028 40 0 FIABLP CC(C)c1ncc(C[N@@H+](CCCn2cc[nH+]c2)Cc2cccc(F)c2)cn1 ZINC000013991157 220102122 /nfs/dbraw/zinc/10/21/22/220102122.db2.gz WCDWWKRPMCLQGA-UHFFFAOYSA-N 2 2 367.472 4.028 40 0 FIABLP Cc1cccc(C[N@H+](Cc2cccnc2)C2CC(C)(C)[NH2+]C(C)(C)C2)n1 ZINC000019236120 220243357 /nfs/dbraw/zinc/24/33/57/220243357.db2.gz MZBIACVSVXTYIT-UHFFFAOYSA-N 2 2 352.526 4.096 40 0 FIABLP Cc1cccc(C[N@@H+](Cc2cccnc2)C2CC(C)(C)[NH2+]C(C)(C)C2)n1 ZINC000019236120 220243359 /nfs/dbraw/zinc/24/33/59/220243359.db2.gz MZBIACVSVXTYIT-UHFFFAOYSA-N 2 2 352.526 4.096 40 0 FIABLP COc1ccccc1C[N@H+](Cc1ccccn1)C1CC(C)(C)[NH2+]C(C)(C)C1 ZINC000036740483 571081418 /nfs/dbraw/zinc/08/14/18/571081418.db2.gz ITIOUPZYWGTEAL-UHFFFAOYSA-N 2 2 367.537 4.402 40 0 FIABLP COc1ccccc1C[N@@H+](Cc1ccccn1)C1CC(C)(C)[NH2+]C(C)(C)C1 ZINC000036740483 571081419 /nfs/dbraw/zinc/08/14/19/571081419.db2.gz ITIOUPZYWGTEAL-UHFFFAOYSA-N 2 2 367.537 4.402 40 0 FIABLP Cc1nc2sccn2c1C[N@H+](CCCn1cc[nH+]c1)C[C@@H]1CC=CCC1 ZINC000043277740 571100320 /nfs/dbraw/zinc/10/03/20/571100320.db2.gz MGFONALXWQVBNE-GOSISDBHSA-N 2 2 369.538 4.149 40 0 FIABLP Cc1nc2sccn2c1C[N@@H+](CCCn1cc[nH+]c1)C[C@@H]1CC=CCC1 ZINC000043277740 571100321 /nfs/dbraw/zinc/10/03/21/571100321.db2.gz MGFONALXWQVBNE-GOSISDBHSA-N 2 2 369.538 4.149 40 0 FIABLP Cc1ccc(C[N@H+](CCCn2cc[nH+]c2)Cc2ccnc3ccccc23)o1 ZINC000013991247 220102024 /nfs/dbraw/zinc/10/20/24/220102024.db2.gz CSIJNHGCSIPBDP-UHFFFAOYSA-N 2 2 360.461 4.425 40 0 FIABLP Cc1ccc(C[N@@H+](CCCn2cc[nH+]c2)Cc2ccnc3ccccc23)o1 ZINC000013991247 220102026 /nfs/dbraw/zinc/10/20/26/220102026.db2.gz CSIJNHGCSIPBDP-UHFFFAOYSA-N 2 2 360.461 4.425 40 0 FIABLP Cc1[nH+]c[nH]c1CN(Cc1ccccc1F)C1CC(C)(C)[NH2+]C(C)(C)C1 ZINC000012116738 570719770 /nfs/dbraw/zinc/71/97/70/570719770.db2.gz JUODQOFBLTYNFL-UHFFFAOYSA-N 2 2 358.505 4.169 40 0 FIABLP COc1cccc(C[N@H+](CCCn2cc[nH+]c2)Cc2ccccc2F)c1 ZINC000043277826 571100012 /nfs/dbraw/zinc/10/00/12/571100012.db2.gz LPLKKSCDWXIDIA-UHFFFAOYSA-N 2 2 353.441 4.123 40 0 FIABLP COc1cccc(C[N@@H+](CCCn2cc[nH+]c2)Cc2ccccc2F)c1 ZINC000043277826 571100015 /nfs/dbraw/zinc/10/00/15/571100015.db2.gz LPLKKSCDWXIDIA-UHFFFAOYSA-N 2 2 353.441 4.123 40 0 FIABLP Cc1ccccc1C[N@H+](CCCn1cc[nH+]c1)Cc1ccc2c(c1)CCO2 ZINC000043277696 571100246 /nfs/dbraw/zinc/10/02/46/571100246.db2.gz QOGZAGJHEPVOAS-UHFFFAOYSA-N 2 2 361.489 4.219 40 0 FIABLP Cc1ccccc1C[N@@H+](CCCn1cc[nH+]c1)Cc1ccc2c(c1)CCO2 ZINC000043277696 571100248 /nfs/dbraw/zinc/10/02/48/571100248.db2.gz QOGZAGJHEPVOAS-UHFFFAOYSA-N 2 2 361.489 4.219 40 0 FIABLP Cc1c2cc(C)ccc2oc1C[N@@H+](CCC[NH+](C)C)Cc1ccccn1 ZINC000013990795 220102099 /nfs/dbraw/zinc/10/20/99/220102099.db2.gz JKCACRHSCDCHQJ-UHFFFAOYSA-N 2 2 351.494 4.399 40 0 FIABLP Cc1c2cc(C)ccc2oc1C[N@H+](CCC[NH+](C)C)Cc1ccccn1 ZINC000013990795 220102103 /nfs/dbraw/zinc/10/21/03/220102103.db2.gz JKCACRHSCDCHQJ-UHFFFAOYSA-N 2 2 351.494 4.399 40 0 FIABLP C[C@H]([NH2+]CC[NH+](C)C)[C@H]1CC[C@H]2[C@H]3CCc4cc(O)ccc4[C@@H]3CC[C@]12C ZINC000022586829 220391712 /nfs/dbraw/zinc/39/17/12/220391712.db2.gz OQLPSYJNZRYLOQ-XFAMDWPHSA-N 2 2 370.581 4.404 40 0 in-vitro FIABLP C[NH+](C)CCCNc1nc(Nc2ccccc2F)cc(-c2ccccc2)[nH+]1 ZINC000240706579 570608977 /nfs/dbraw/zinc/60/89/77/570608977.db2.gz ALLFDLZXOOZPMX-UHFFFAOYSA-N 2 2 365.456 4.390 40 0 FIABLP C[NH+](C)CCCNc1nc(Nc2ccc(F)cc2)cc(-c2ccccc2)[nH+]1 ZINC000243162160 570609673 /nfs/dbraw/zinc/60/96/73/570609673.db2.gz JPYYSMGMWAAVHG-UHFFFAOYSA-N 2 2 365.456 4.390 40 0 FIABLP CC(C)c1[nH+]ccn1-c1cncc([C@H]2CCC[N@@H+]2Cc2ccc(F)cc2)n1 ZINC000072378654 571186985 /nfs/dbraw/zinc/18/69/85/571186985.db2.gz WFSFZQVNUCOASK-LJQANCHMSA-N 2 2 365.456 4.262 40 0 FIABLP CC(C)c1[nH+]ccn1-c1cncc([C@H]2CCC[N@H+]2Cc2ccc(F)cc2)n1 ZINC000072378654 571186987 /nfs/dbraw/zinc/18/69/87/571186987.db2.gz WFSFZQVNUCOASK-LJQANCHMSA-N 2 2 365.456 4.262 40 0 FIABLP C[C@@H](CC[N@@H+]1CCc2nc([C@H]3CCCC[NH+]3C)ncc2C1)c1ccccc1 ZINC000248160977 571291161 /nfs/dbraw/zinc/29/11/61/571291161.db2.gz XMIGJZFWLPJIND-PGRDOPGGSA-N 2 2 364.537 4.185 40 0 FIABLP C[C@@H](CC[N@H+]1CCc2nc([C@H]3CCCC[NH+]3C)ncc2C1)c1ccccc1 ZINC000248160977 571291163 /nfs/dbraw/zinc/29/11/63/571291163.db2.gz XMIGJZFWLPJIND-PGRDOPGGSA-N 2 2 364.537 4.185 40 0 FIABLP C[C@@H](CC[NH+]1CCc2nc([C@H]3CCCC[N@@H+]3C)ncc2C1)c1ccccc1 ZINC000248160977 571291165 /nfs/dbraw/zinc/29/11/65/571291165.db2.gz XMIGJZFWLPJIND-PGRDOPGGSA-N 2 2 364.537 4.185 40 0 FIABLP C[C@@H](CC[NH+]1CCc2nc([C@H]3CCCC[N@H+]3C)ncc2C1)c1ccccc1 ZINC000248160977 571291166 /nfs/dbraw/zinc/29/11/66/571291166.db2.gz XMIGJZFWLPJIND-PGRDOPGGSA-N 2 2 364.537 4.185 40 0 FIABLP