smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCCCN(C)C(=O)[C@H]1Cc2ccccc2C[N@@H+]1Cc1cc(Cl)ccc1O ZINC000019809341 570221128 /nfs/dbraw/zinc/22/11/28/570221128.db2.gz SOVKRGMGRQVHRJ-HXUWFJFHSA-N 1 2 386.923 4.231 50 10 GICALO CCCCN(C)C(=O)[C@H]1Cc2ccccc2C[N@H+]1Cc1cc(Cl)ccc1O ZINC000019809341 570221132 /nfs/dbraw/zinc/22/11/32/570221132.db2.gz SOVKRGMGRQVHRJ-HXUWFJFHSA-N 1 2 386.923 4.231 50 10 GICALO CCc1cc2c(C)cc(=O)oc2c(C[N@H+](C)Cc2ccc(OC)c(F)c2)c1O ZINC000032719967 570760035 /nfs/dbraw/zinc/76/00/35/570760035.db2.gz WBYBTBNJBAFSLR-UHFFFAOYSA-N 1 2 385.435 4.149 50 10 GICALO CCc1cc2c(C)cc(=O)oc2c(C[N@@H+](C)Cc2ccc(OC)c(F)c2)c1O ZINC000032719967 570760039 /nfs/dbraw/zinc/76/00/39/570760039.db2.gz WBYBTBNJBAFSLR-UHFFFAOYSA-N 1 2 385.435 4.149 50 10 GICALO Cn1c2ccccc2nc1-c1cc2ccc(O)c(C[NH+]3CCCCC3)c2oc1=O ZINC000000941145 570731511 /nfs/dbraw/zinc/73/15/11/570731511.db2.gz ONSWFSMTLCWFGK-UHFFFAOYSA-N 1 2 389.455 4.038 50 10 GICALO Oc1ccc(Br)cc1C[NH+]1CCN(Cc2ccccc2Cl)CC1 ZINC000019361434 570979779 /nfs/dbraw/zinc/97/97/79/570979779.db2.gz MKNKFDYIKXREQP-UHFFFAOYSA-N 1 2 395.728 4.126 50 10 GICALO Oc1ccc(Br)cc1CN1CC[NH+](Cc2ccccc2Cl)CC1 ZINC000019361434 570979780 /nfs/dbraw/zinc/97/97/80/570979780.db2.gz MKNKFDYIKXREQP-UHFFFAOYSA-N 1 2 395.728 4.126 50 10 GICALO COc1c(C)c[nH+]c(CNC(=O)c2cc(C)n(-c3ccccc3F)c2C)c1C ZINC000065164301 205214542 /nfs/dbraw/zinc/21/45/42/205214542.db2.gz KALBPOQSBOMYHD-UHFFFAOYSA-N 1 2 381.451 4.184 50 10 GICALO COc1ccc(N2CC[N@H+](CC(=O)c3c(C)[nH]c4cc(C)ccc43)C[C@H]2C)cc1 ZINC000035369259 570344372 /nfs/dbraw/zinc/34/43/72/570344372.db2.gz BFQWOLHEPDGCJY-QGZVFWFLSA-N 1 2 391.515 4.187 50 10 GICALO COc1ccc(N2CC[N@@H+](CC(=O)c3c(C)[nH]c4cc(C)ccc43)C[C@H]2C)cc1 ZINC000035369259 570344378 /nfs/dbraw/zinc/34/43/78/570344378.db2.gz BFQWOLHEPDGCJY-QGZVFWFLSA-N 1 2 391.515 4.187 50 10 GICALO COc1ccc(-c2c(C)c3ccc(O)c(C[NH+]4CCCC4)c3oc2=O)cc1OC ZINC000004353880 570691037 /nfs/dbraw/zinc/69/10/37/570691037.db2.gz RAKHBBUGGJUOBF-UHFFFAOYSA-N 1 2 395.455 4.087 50 10 GICALO Cc1cc(C(=O)C[N@@H+]2CCc3sccc3C2)c(C)n1-c1ccc2c(c1)OCO2 ZINC000058160899 205165215 /nfs/dbraw/zinc/16/52/15/205165215.db2.gz HZDAFUKBCNUQRQ-UHFFFAOYSA-N 1 2 394.496 4.125 50 10 GICALO Cc1cc(C(=O)C[N@H+]2CCc3sccc3C2)c(C)n1-c1ccc2c(c1)OCO2 ZINC000058160899 205165218 /nfs/dbraw/zinc/16/52/18/205165218.db2.gz HZDAFUKBCNUQRQ-UHFFFAOYSA-N 1 2 394.496 4.125 50 10 GICALO COc1ccc(N2CC[NH+](Cc3csc(-c4ccc(C)cc4)n3)CC2)cc1 ZINC000055069781 570681449 /nfs/dbraw/zinc/68/14/49/570681449.db2.gz OEMYVZZSAXLBMH-UHFFFAOYSA-N 1 2 379.529 4.449 50 10 GICALO COc1ccc(N2CC[NH+](Cc3csc(-c4ccccc4C)n3)CC2)cc1 ZINC000055070128 570681509 /nfs/dbraw/zinc/68/15/09/570681509.db2.gz FDCJFPLNRCBYMT-UHFFFAOYSA-N 1 2 379.529 4.449 50 10 GICALO Cc1ccc(C)c(NC2=NC(=O)C(=Cc3[nH+]ccn3CC(F)(F)F)S2)c1 ZINC000058322999 205172277 /nfs/dbraw/zinc/17/22/77/205172277.db2.gz ZKKGXGARGPMCJP-JYRVWZFOSA-N 1 2 380.395 4.145 50 10 GICALO Cc1ccc([C@@H](c2cc(Cl)c3cccnc3c2O)[NH+]2CCN(C)CC2)cc1 ZINC000022861018 570558457 /nfs/dbraw/zinc/55/84/57/570558457.db2.gz SMBVLTDYPBOIRN-NRFANRHFSA-N 1 2 381.907 4.239 50 10 GICALO Cc1ccc([C@@H](c2cc(Cl)c3cccnc3c2O)N2CC[NH+](C)CC2)cc1 ZINC000022861018 570558461 /nfs/dbraw/zinc/55/84/61/570558461.db2.gz SMBVLTDYPBOIRN-NRFANRHFSA-N 1 2 381.907 4.239 50 10 GICALO CC(=O)c1ccc(N2N=C(C)C3=S2N(c2ccc(C(C)=O)cc2)[NH+]=C3C)cc1 ZINC000005482665 570610534 /nfs/dbraw/zinc/61/05/34/570610534.db2.gz BRPRUXFTSXODPN-UHFFFAOYSA-N 1 2 392.484 4.455 50 10 GICALO C[N@H+](Cc1ccc(Cl)cc1Cl)Cc1cc(=O)oc2cc(O)c(O)cc12 ZINC000012851994 570266266 /nfs/dbraw/zinc/26/62/66/570266266.db2.gz NLHZYSQSCKYCQT-UHFFFAOYSA-N 1 2 380.227 4.143 50 10 GICALO C[N@@H+](Cc1ccc(Cl)cc1Cl)Cc1cc(=O)oc2cc(O)c(O)cc12 ZINC000012851994 570266268 /nfs/dbraw/zinc/26/62/68/570266268.db2.gz NLHZYSQSCKYCQT-UHFFFAOYSA-N 1 2 380.227 4.143 50 10 GICALO COc1ccc(-c2c(C)c3ccc(O)c(C[NH+]4CCCC4)c3oc2=O)c(OC)c1 ZINC000006623780 570508055 /nfs/dbraw/zinc/50/80/55/570508055.db2.gz NAABCJZEFYMJAQ-UHFFFAOYSA-N 1 2 395.455 4.087 50 10 GICALO O=C1N=C(N2CC[NH+](Cc3ccccc3)CC2)S/C1=C/c1ccc(Cl)cc1 ZINC000013532630 570756518 /nfs/dbraw/zinc/75/65/18/570756518.db2.gz XSJZXBZJZYMUBX-XMHGGMMESA-N 1 2 397.931 4.128 50 10 GICALO Oc1c(Br)cc(Br)cc1C[N@@H+]1CCc2ccccc2C1 ZINC000019633047 571022091 /nfs/dbraw/zinc/02/20/91/571022091.db2.gz IVDNOHKQPGIADN-UHFFFAOYSA-N 1 2 397.110 4.476 50 10 GICALO Oc1c(Br)cc(Br)cc1C[N@H+]1CCc2ccccc2C1 ZINC000019633047 571022096 /nfs/dbraw/zinc/02/20/96/571022096.db2.gz IVDNOHKQPGIADN-UHFFFAOYSA-N 1 2 397.110 4.476 50 10 GICALO Cc1ccccc1NC(=O)c1cc2ccccc2c(C[N@@H+]2CCO[C@@H](C)C2)c1O ZINC000012890005 570285938 /nfs/dbraw/zinc/28/59/38/570285938.db2.gz RWTWZGHGISOKQM-KRWDZBQOSA-N 1 2 390.483 4.327 50 10 GICALO Cc1ccccc1NC(=O)c1cc2ccccc2c(C[N@H+]2CCO[C@@H](C)C2)c1O ZINC000012890005 570285939 /nfs/dbraw/zinc/28/59/39/570285939.db2.gz RWTWZGHGISOKQM-KRWDZBQOSA-N 1 2 390.483 4.327 50 10 GICALO O=c1oc2c(ccc(O)c2C[NH+]2CCCCCC2)cc1-c1nc2ccccc2[nH]1 ZINC000004247248 570364184 /nfs/dbraw/zinc/36/41/84/570364184.db2.gz NLJQBQOBRFPOAO-UHFFFAOYSA-N 1 2 389.455 4.418 50 10 GICALO Cn1c(-c2ccccc2)cnc1SC[C@H]1C[N@H+](Cc2ccccc2)CCO1 ZINC000012771546 571025602 /nfs/dbraw/zinc/02/56/02/571025602.db2.gz UHPXRVVENISKNH-HXUWFJFHSA-N 1 2 379.529 4.080 50 10 GICALO Cn1c(-c2ccccc2)cnc1SC[C@H]1C[N@@H+](Cc2ccccc2)CCO1 ZINC000012771546 571025605 /nfs/dbraw/zinc/02/56/05/571025605.db2.gz UHPXRVVENISKNH-HXUWFJFHSA-N 1 2 379.529 4.080 50 10 GICALO COc1ccc(N2CC[NH+](Cc3csc(-c4cccc(OC)c4)n3)CC2)cc1 ZINC000057548560 823308763 /nfs/dbraw/zinc/30/87/63/823308763.db2.gz IXVDGGDIQWZAKB-UHFFFAOYSA-N 1 2 395.528 4.150 50 10 GICALO Oc1ccc(Cl)cc1C[N@@H+]1CCOc2c(O)cc(-c3cccnc3)cc2C1 ZINC000012100090 818142004 /nfs/dbraw/zinc/14/20/04/818142004.db2.gz GZPJXFUSNVXBDC-UHFFFAOYSA-N 1 2 382.847 4.208 50 10 GICALO Oc1ccc(Cl)cc1C[N@H+]1CCOc2c(O)cc(-c3cccnc3)cc2C1 ZINC000012100090 818142010 /nfs/dbraw/zinc/14/20/10/818142010.db2.gz GZPJXFUSNVXBDC-UHFFFAOYSA-N 1 2 382.847 4.208 50 10 GICALO CC[NH+](CC)Cc1c(O)ccc2cc(-c3cc(OC)ccc3OC)c(=O)oc21 ZINC000004085305 206293579 /nfs/dbraw/zinc/29/35/79/206293579.db2.gz COEPRKNZIXSUTE-UHFFFAOYSA-N 1 2 383.444 4.025 50 10 GICALO CC[NH+](CC)Cc1c(O)ccc2c(C)c(-c3ccc(OC)c(OC)c3)c(=O)oc21 ZINC000004353835 206294064 /nfs/dbraw/zinc/29/40/64/206294064.db2.gz JAFUGWLCHCBHHR-UHFFFAOYSA-N 1 2 397.471 4.333 50 10 GICALO O=[N+]([O-])c1ccc([C@@H](Nc2[nH+]cccc2O)c2ccc3cccnc3c2O)cc1 ZINC000049564994 570270003 /nfs/dbraw/zinc/27/00/03/570270003.db2.gz XUWBUPJKQGWMNX-GOSISDBHSA-N 1 2 388.383 4.151 50 10 GICALO C[C@@H](c1ccccc1)n1cnn(C[N@H+](C)Cc2ccc(N(C)C)cc2)c1=S ZINC000054440551 570942345 /nfs/dbraw/zinc/94/23/45/570942345.db2.gz OOUWDPRGQHYCQM-KRWDZBQOSA-N 1 2 381.549 4.179 50 10 GICALO C[C@@H](c1ccccc1)n1cnn(C[N@@H+](C)Cc2ccc(N(C)C)cc2)c1=S ZINC000054440551 570942348 /nfs/dbraw/zinc/94/23/48/570942348.db2.gz OOUWDPRGQHYCQM-KRWDZBQOSA-N 1 2 381.549 4.179 50 10 GICALO COc1ccc(-c2cc3ccc(O)c(C[NH+]4CCCCC4)c3oc2=O)cc1OC ZINC000001237923 206290793 /nfs/dbraw/zinc/29/07/93/206290793.db2.gz IHVGGZBFXHCELH-UHFFFAOYSA-N 1 2 395.455 4.169 50 10 GICALO CC(C)OC(=O)c1sc2nc3c(cc2c1N)C[N@@H+](Cc1ccccc1)CC3 ZINC000020289848 207187421 /nfs/dbraw/zinc/18/74/21/207187421.db2.gz KMXKMHJBMDZBCN-UHFFFAOYSA-N 1 2 381.501 4.002 50 10 GICALO CC(C)OC(=O)c1sc2nc3c(cc2c1N)C[N@H+](Cc1ccccc1)CC3 ZINC000020289848 207187425 /nfs/dbraw/zinc/18/74/25/207187425.db2.gz KMXKMHJBMDZBCN-UHFFFAOYSA-N 1 2 381.501 4.002 50 10 GICALO C[NH+](C)[C@H](Cn1c2c(c3ccccc3c1=O)C(=O)c1ccccc1-2)c1ccco1 ZINC000604405227 570361697 /nfs/dbraw/zinc/36/16/97/570361697.db2.gz NYEFLFLFSZNBRR-LJQANCHMSA-N 1 2 384.435 4.109 50 10 GICALO C[C@H](NC(=O)c1ccc(Cn2cc[nH+]c2)cc1)c1ccc(N2CCCCC2)cc1 ZINC000044854840 570636727 /nfs/dbraw/zinc/63/67/27/570636727.db2.gz HLFUTKHNOXZBJE-IBGZPJMESA-N 1 2 388.515 4.413 50 10 GICALO CCCC[NH+](CCCC)c1ccc([C@@H]2NC(=O)N(C)C(C)=C2C(=O)OC)cc1 ZINC000096602594 570774820 /nfs/dbraw/zinc/77/48/20/570774820.db2.gz FUONDGYABIKGOM-FQEVSTJZSA-N 1 2 387.524 4.236 50 10 GICALO CCOC(=O)c1c2ccc(C[NH+](C)C)c(O)c2sc1NC(=O)c1ccccc1 ZINC000003079277 570327578 /nfs/dbraw/zinc/32/75/78/570327578.db2.gz UTCBMPFTTVZDAJ-UHFFFAOYSA-N 1 2 398.484 4.098 50 10 GICALO COc1ccc(-c2cc(=O)oc3c2ccc(O)c3C[N@@H+]2CCC[C@H](C)C2)cc1 ZINC000002154501 570973504 /nfs/dbraw/zinc/97/35/04/570973504.db2.gz KHHJEQHMCNCFIK-HNNXBMFYSA-N 1 2 379.456 4.406 50 10 GICALO COc1ccc(-c2cc(=O)oc3c2ccc(O)c3C[N@H+]2CCC[C@H](C)C2)cc1 ZINC000002154501 570973507 /nfs/dbraw/zinc/97/35/07/570973507.db2.gz KHHJEQHMCNCFIK-HNNXBMFYSA-N 1 2 379.456 4.406 50 10 GICALO Cc1oc2ccc(O)c(C[NH+]3CCOCC3)c2c1C(=O)Nc1ccc(C)cc1C ZINC000019793996 207162282 /nfs/dbraw/zinc/16/22/82/207162282.db2.gz ZUSCIHIGBPDVHI-UHFFFAOYSA-N 1 2 394.471 4.148 50 10 GICALO CCCOC(=O)c1sc2nc3c(cc2c1N)C[N@@H+](Cc1ccccc1)CC3 ZINC000020289849 207186832 /nfs/dbraw/zinc/18/68/32/207186832.db2.gz GHMKZZMBDQABRV-UHFFFAOYSA-N 1 2 381.501 4.004 50 10 GICALO CCCOC(=O)c1sc2nc3c(cc2c1N)C[N@H+](Cc1ccccc1)CC3 ZINC000020289849 207186834 /nfs/dbraw/zinc/18/68/34/207186834.db2.gz GHMKZZMBDQABRV-UHFFFAOYSA-N 1 2 381.501 4.004 50 10 GICALO Cc1ccc(C)c(NC2=NC(=O)C(=Cc3[nH+]ccn3CC(F)(F)F)S2)c1 ZINC000096316204 208307153 /nfs/dbraw/zinc/30/71/53/208307153.db2.gz ZKKGXGARGPMCJP-MDWZMJQESA-N 1 2 380.395 4.145 50 10 GICALO O=[N+]([O-])c1ccc([C@H](Nc2[nH+]cccc2O)c2ccc3cccnc3c2O)cc1 ZINC000049564996 208454298 /nfs/dbraw/zinc/45/42/98/208454298.db2.gz XUWBUPJKQGWMNX-SFHVURJKSA-N 1 2 388.383 4.151 50 10 GICALO Cc1cc(C(O)(C(F)(F)F)C(F)(F)F)c(C)n1-c1ccc([NH+](C)C)cc1 ZINC000003885710 570353522 /nfs/dbraw/zinc/35/35/22/570353522.db2.gz WOLOCDHBCUJFSH-UHFFFAOYSA-N 1 2 380.332 4.472 50 10 GICALO CCCc1cc(=O)oc2c1ccc(O)c2C[N@@H+]1CCO[C@H](c2ccccc2)C1 ZINC000095479355 208194499 /nfs/dbraw/zinc/19/44/99/208194499.db2.gz IJILDIGSASOXAA-NRFANRHFSA-N 1 2 379.456 4.025 50 10 GICALO CCCc1cc(=O)oc2c1ccc(O)c2C[N@H+]1CCO[C@H](c2ccccc2)C1 ZINC000095479355 208194504 /nfs/dbraw/zinc/19/45/04/208194504.db2.gz IJILDIGSASOXAA-NRFANRHFSA-N 1 2 379.456 4.025 50 10 GICALO O=C(c1coc2ccc(O)c(C[NH+]3CCOCC3)c12)c1ccc2ccccc2c1 ZINC000604418918 570362730 /nfs/dbraw/zinc/36/27/30/570362730.db2.gz PMAOSRMDDLMPRW-UHFFFAOYSA-N 1 2 387.435 4.355 50 10 GICALO O=c1oc2c(ccc(O)c2C[NH2+]Cc2cccc(C(F)(F)F)c2)c2c1CCC2 ZINC000006760345 570575243 /nfs/dbraw/zinc/57/52/43/570575243.db2.gz ZYBKHCHYTJHFCT-UHFFFAOYSA-N 1 2 389.373 4.296 50 10 GICALO COc1ccc(-c2cc3ccc(O)c(C[N@@H+]4CCC[C@H](C)C4)c3oc2=O)cc1 ZINC000001317657 206290878 /nfs/dbraw/zinc/29/08/78/206290878.db2.gz SKJUBGSUKIYEJM-HNNXBMFYSA-N 1 2 379.456 4.406 50 10 GICALO COc1ccc(-c2cc3ccc(O)c(C[N@H+]4CCC[C@H](C)C4)c3oc2=O)cc1 ZINC000001317657 206290883 /nfs/dbraw/zinc/29/08/83/206290883.db2.gz SKJUBGSUKIYEJM-HNNXBMFYSA-N 1 2 379.456 4.406 50 10 GICALO C[C@@H]1CCC[N@H+](Cc2c(O)ccc3cc(-c4nc5ccccc5[nH]4)c(=O)oc32)C1 ZINC000000635410 206310256 /nfs/dbraw/zinc/31/02/56/206310256.db2.gz LEVIEHQOTYXYMA-CQSZACIVSA-N 1 2 389.455 4.274 50 10 GICALO C[C@@H]1CCC[N@@H+](Cc2c(O)ccc3cc(-c4nc5ccccc5[nH]4)c(=O)oc32)C1 ZINC000000635410 206310260 /nfs/dbraw/zinc/31/02/60/206310260.db2.gz LEVIEHQOTYXYMA-CQSZACIVSA-N 1 2 389.455 4.274 50 10 GICALO COc1ccc([NH+]2CCC(N(C)C(=O)Nc3cc(C)ccc3OC)CC2)cc1 ZINC000058354938 536667361 /nfs/dbraw/zinc/66/73/61/536667361.db2.gz ZHZCWLXZRHEPEH-UHFFFAOYSA-N 1 2 383.492 4.145 50 10 GICALO CN(C)c1ccc(CN(C)C(=O)C[N@H+](C)Cc2cc(Cl)cc(Cl)c2)cc1 ZINC000059387593 570738422 /nfs/dbraw/zinc/73/84/22/570738422.db2.gz WCLBYQHUPWBASZ-UHFFFAOYSA-N 1 2 394.346 4.150 50 10 GICALO CN(C)c1ccc(CN(C)C(=O)C[N@@H+](C)Cc2cc(Cl)cc(Cl)c2)cc1 ZINC000059387593 570738425 /nfs/dbraw/zinc/73/84/25/570738425.db2.gz WCLBYQHUPWBASZ-UHFFFAOYSA-N 1 2 394.346 4.150 50 10 GICALO Oc1ccc(Br)cc1CN1CC[NH+](Cc2cccc(Cl)c2)CC1 ZINC000097840729 211374728 /nfs/dbraw/zinc/37/47/28/211374728.db2.gz PQXCVXZEYFMBBF-UHFFFAOYSA-N 1 2 395.728 4.126 50 10 GICALO Oc1ccc(Br)cc1C[NH+]1CCN(Cc2cccc(Cl)c2)CC1 ZINC000097840729 211374725 /nfs/dbraw/zinc/37/47/25/211374725.db2.gz PQXCVXZEYFMBBF-UHFFFAOYSA-N 1 2 395.728 4.126 50 10 GICALO C[C@H](c1ccccc1)n1cnn(C[N@H+](C)Cc2ccc(N(C)C)cc2)c1=S ZINC000054440552 570942213 /nfs/dbraw/zinc/94/22/13/570942213.db2.gz OOUWDPRGQHYCQM-QGZVFWFLSA-N 1 2 381.549 4.179 50 10 GICALO C[C@H](c1ccccc1)n1cnn(C[N@@H+](C)Cc2ccc(N(C)C)cc2)c1=S ZINC000054440552 570942218 /nfs/dbraw/zinc/94/22/18/570942218.db2.gz OOUWDPRGQHYCQM-QGZVFWFLSA-N 1 2 381.549 4.179 50 10 GICALO Cc1cc(C(=O)CSc2[nH+]cnc3c2cnn3C)c(C)n1-c1ccc(C)cc1 ZINC000011495012 571049053 /nfs/dbraw/zinc/04/90/53/571049053.db2.gz PESBRPVIEAOEML-UHFFFAOYSA-N 1 2 391.500 4.054 50 10 GICALO CC1CC[NH+](Cc2c(O)ccc3cc(-c4nc5ccccc5[nH]4)c(=O)oc32)CC1 ZINC000004247247 209231367 /nfs/dbraw/zinc/23/13/67/209231367.db2.gz UNPHUSNHPAVZAP-UHFFFAOYSA-N 1 2 389.455 4.274 50 10 GICALO CC[NH+](CC)Cc1c(O)ccc2cc(-c3ccc(OC)c(OC)c3)c(=O)oc21 ZINC000001237921 209226848 /nfs/dbraw/zinc/22/68/48/209226848.db2.gz PTBANNQSVDBNAL-UHFFFAOYSA-N 1 2 383.444 4.025 50 10 GICALO COc1ccc(N2CC[NH+](Cc3cc(=O)oc4cc(C)c(Cl)cc34)CC2)cc1 ZINC000054105901 209213144 /nfs/dbraw/zinc/21/31/44/209213144.db2.gz FEOYVMOLAFOWGD-UHFFFAOYSA-N 1 2 398.890 4.086 50 10 aggregator GICALO Oc1c(Br)cc(Br)cc1CNc1[nH]c2ccccc2[nH+]1 ZINC000001296283 817376423 /nfs/dbraw/zinc/37/64/23/817376423.db2.gz HJMQKKGEGHMNPT-UHFFFAOYSA-N 1 2 397.070 4.406 50 10 GICALO C[C@H]1CCCC[N@@H+]1Cc1c(O)ccc2cc(-c3nc4ccccc4[nH]3)c(=O)oc21 ZINC000000639277 570213285 /nfs/dbraw/zinc/21/32/85/570213285.db2.gz NADSLLVKHOWBLG-AWEZNQCLSA-N 1 2 389.455 4.416 50 10 GICALO C[C@H]1CCCC[N@H+]1Cc1c(O)ccc2cc(-c3nc4ccccc4[nH]3)c(=O)oc21 ZINC000000639277 570213287 /nfs/dbraw/zinc/21/32/87/570213287.db2.gz NADSLLVKHOWBLG-AWEZNQCLSA-N 1 2 389.455 4.416 50 10 GICALO COc1ccc(-c2cc(=O)oc3c2ccc(O)c3C[N@@H+]2CCC[C@@H](C)C2)cc1 ZINC000002154505 209348179 /nfs/dbraw/zinc/34/81/79/209348179.db2.gz KHHJEQHMCNCFIK-OAHLLOKOSA-N 1 2 379.456 4.406 50 10 GICALO COc1ccc(-c2cc(=O)oc3c2ccc(O)c3C[N@H+]2CCC[C@@H](C)C2)cc1 ZINC000002154505 209348182 /nfs/dbraw/zinc/34/81/82/209348182.db2.gz KHHJEQHMCNCFIK-OAHLLOKOSA-N 1 2 379.456 4.406 50 10 GICALO Cc1cc(Cl)cc(CN2CCc3c([nH+]cn3CCc3ccccc3)C2)c1O ZINC000096003716 211292649 /nfs/dbraw/zinc/29/26/49/211292649.db2.gz PSRWOPUGQLNUOK-UHFFFAOYSA-N 1 2 381.907 4.352 50 10 GICALO Cc1cc(Cl)cc(C[N@@H+]2CCc3c(ncn3CCc3ccccc3)C2)c1O ZINC000096003716 211292651 /nfs/dbraw/zinc/29/26/51/211292651.db2.gz PSRWOPUGQLNUOK-UHFFFAOYSA-N 1 2 381.907 4.352 50 10 GICALO Cc1cc(Cl)cc(C[N@H+]2CCc3c(ncn3CCc3ccccc3)C2)c1O ZINC000096003716 211292656 /nfs/dbraw/zinc/29/26/56/211292656.db2.gz PSRWOPUGQLNUOK-UHFFFAOYSA-N 1 2 381.907 4.352 50 10 GICALO CCCC[NH+](CCCC)c1ccc([C@H]2NC(=O)N(C)C(C)=C2C(=O)OC)cc1 ZINC000096602593 570774668 /nfs/dbraw/zinc/77/46/68/570774668.db2.gz FUONDGYABIKGOM-HXUWFJFHSA-N 1 2 387.524 4.236 50 10 GICALO Cc1ccccc1NC(=O)c1cc2ccccc2c(C[N@@H+]2CCO[C@H](C)C2)c1O ZINC000012889996 210023076 /nfs/dbraw/zinc/02/30/76/210023076.db2.gz RWTWZGHGISOKQM-QGZVFWFLSA-N 1 2 390.483 4.327 50 10 GICALO Cc1ccccc1NC(=O)c1cc2ccccc2c(C[N@H+]2CCO[C@H](C)C2)c1O ZINC000012889996 210023080 /nfs/dbraw/zinc/02/30/80/210023080.db2.gz RWTWZGHGISOKQM-QGZVFWFLSA-N 1 2 390.483 4.327 50 10 GICALO CCCC1=NN(c2ccccc2)C(=O)C1=C(C)NCCSCc1[nH]c[nH+]c1C ZINC000100423338 211387260 /nfs/dbraw/zinc/38/72/60/211387260.db2.gz OKIYPNFJLQIFAJ-SILNSSARSA-N 1 2 397.548 4.018 50 10 GICALO Cc1ccc2[nH+]c(-c3ccc(O)c(O)c3)c(Nc3ccc4c(c3)OCCO4)n2c1 ZINC000035606436 570555845 /nfs/dbraw/zinc/55/58/45/570555845.db2.gz YOCKLNHXYQRFKO-UHFFFAOYSA-N 1 2 389.411 4.236 50 10 GICALO Cc1ccc([C@H](c2cc(Cl)c3cccnc3c2O)[NH+]2CCN(C)CC2)cc1 ZINC000022861020 570558384 /nfs/dbraw/zinc/55/83/84/570558384.db2.gz SMBVLTDYPBOIRN-OAQYLSRUSA-N 1 2 381.907 4.239 50 10 GICALO Cc1ccc([C@H](c2cc(Cl)c3cccnc3c2O)N2CC[NH+](C)CC2)cc1 ZINC000022861020 570558388 /nfs/dbraw/zinc/55/83/88/570558388.db2.gz SMBVLTDYPBOIRN-OAQYLSRUSA-N 1 2 381.907 4.239 50 10 GICALO COc1ccc(N2CC[N@H+](CC(=O)c3c(C)[nH]c4cc(C)ccc43)C[C@@H]2C)cc1 ZINC000036184037 570562889 /nfs/dbraw/zinc/56/28/89/570562889.db2.gz BFQWOLHEPDGCJY-KRWDZBQOSA-N 1 2 391.515 4.187 50 10 GICALO COc1ccc(N2CC[N@@H+](CC(=O)c3c(C)[nH]c4cc(C)ccc43)C[C@@H]2C)cc1 ZINC000036184037 570562895 /nfs/dbraw/zinc/56/28/95/570562895.db2.gz BFQWOLHEPDGCJY-KRWDZBQOSA-N 1 2 391.515 4.187 50 10 GICALO CC[NH+]1CCN(C2=NC(=O)/C(=C/c3cccc(Oc4ccccc4)c3)S2)CC1 ZINC000019841933 210303149 /nfs/dbraw/zinc/30/31/49/210303149.db2.gz AMAKDYNMJWTWHU-SILNSSARSA-N 1 2 393.512 4.087 50 10 GICALO COc1ccc(N2CC[NH+](Cc3ncc(-c4ccc(Cl)cc4)o3)CC2)cc1 ZINC000057446515 823298382 /nfs/dbraw/zinc/29/83/82/823298382.db2.gz SJQORZUIRLHJQC-UHFFFAOYSA-N 1 2 383.879 4.326 50 10 GICALO CC[NH+](CC)Cc1c(O)ccc2c(C)c(-c3ccc(OC)cc3OC)c(=O)oc21 ZINC000006623812 209233504 /nfs/dbraw/zinc/23/35/04/209233504.db2.gz DOZFBNUAXNITAQ-UHFFFAOYSA-N 1 2 397.471 4.333 50 10 GICALO CC[NH+](CC)Cc1c(O)ccc2c(-c3cc4ccccc4oc3=O)cc(=O)oc21 ZINC000004353799 209231410 /nfs/dbraw/zinc/23/14/10/209231410.db2.gz MRTICTQWPUDWTI-UHFFFAOYSA-N 1 2 391.423 4.114 50 10 GICALO O=C(NCc1ccc(N2CCCCC2)cc1)c1cc2c(s1)C[N@@H+](C1CC1)C2 ZINC000065238908 136160953 /nfs/dbraw/zinc/16/09/53/136160953.db2.gz BTLPYJLTRBWYJR-UHFFFAOYSA-N 1 2 381.545 4.146 50 10 GICALO O=C(NCc1ccc(N2CCCCC2)cc1)c1cc2c(s1)C[N@H+](C1CC1)C2 ZINC000065238908 136160954 /nfs/dbraw/zinc/16/09/54/136160954.db2.gz BTLPYJLTRBWYJR-UHFFFAOYSA-N 1 2 381.545 4.146 50 10 GICALO O=C(NCc1ccccc1O)c1ccc(SCc2cn3ccccc3[nH+]2)cc1 ZINC000058244772 570722755 /nfs/dbraw/zinc/72/27/55/570722755.db2.gz QFURXOTZFFTTJX-UHFFFAOYSA-N 1 2 389.480 4.262 50 10 GICALO C[C@@H]1CCCC[N@@H+]1Cc1c(O)ccc2cc(-c3nc4ccccc4[nH]3)c(=O)oc21 ZINC000000639282 212168562 /nfs/dbraw/zinc/16/85/62/212168562.db2.gz NADSLLVKHOWBLG-CQSZACIVSA-N 1 2 389.455 4.416 50 10 GICALO C[C@@H]1CCCC[N@H+]1Cc1c(O)ccc2cc(-c3nc4ccccc4[nH]3)c(=O)oc21 ZINC000000639282 212168566 /nfs/dbraw/zinc/16/85/66/212168566.db2.gz NADSLLVKHOWBLG-CQSZACIVSA-N 1 2 389.455 4.416 50 10 GICALO CCc1ccc(/C=C2/SC(N3CC[NH+](Cc4ccccc4)CC3)=NC2=O)cc1 ZINC000027515603 570435209 /nfs/dbraw/zinc/43/52/09/570435209.db2.gz JCMYDASRZYZTPY-LTGZKZEYSA-N 1 2 391.540 4.037 50 10 GICALO Cc1ccc(C2N(Cc3ccccc3O)CC[N@@H+]2Cc2ccccc2O)c(O)c1 ZINC000019320786 818590861 /nfs/dbraw/zinc/59/08/61/818590861.db2.gz OKHNSQWEOHCIGQ-UHFFFAOYSA-N 1 2 390.483 4.128 50 10 GICALO Cc1ccc(C2N(Cc3ccccc3O)CC[N@H+]2Cc2ccccc2O)c(O)c1 ZINC000019320786 818590866 /nfs/dbraw/zinc/59/08/66/818590866.db2.gz OKHNSQWEOHCIGQ-UHFFFAOYSA-N 1 2 390.483 4.128 50 10 GICALO O=c1oc2c(ccc(O)c2C[NH+]2CCCC2)cc1-c1nc2ccccc2s1 ZINC000004144065 570359509 /nfs/dbraw/zinc/35/95/09/570359509.db2.gz HZEKOSIRUTVOOR-UHFFFAOYSA-N 1 2 378.453 4.371 50 10 GICALO CCOc1ccccc1N1CC[NH+](Cc2cc(Cl)cc(Cl)c2O)CC1 ZINC000055292188 570690723 /nfs/dbraw/zinc/69/07/23/570690723.db2.gz NWYGMMABKHXHDX-UHFFFAOYSA-N 1 2 381.303 4.420 50 10 GICALO C[C@H]1CCC[N@H+](Cc2c(O)ccc3cc(-c4nc5ccccc5[nH]4)c(=O)oc32)C1 ZINC000000635406 212167005 /nfs/dbraw/zinc/16/70/05/212167005.db2.gz LEVIEHQOTYXYMA-AWEZNQCLSA-N 1 2 389.455 4.274 50 10 GICALO C[C@H]1CCC[N@@H+](Cc2c(O)ccc3cc(-c4nc5ccccc5[nH]4)c(=O)oc32)C1 ZINC000000635406 212167007 /nfs/dbraw/zinc/16/70/07/212167007.db2.gz LEVIEHQOTYXYMA-AWEZNQCLSA-N 1 2 389.455 4.274 50 10 GICALO COc1ccc(-c2c(C)c3ccc(O)c(C[NH+]4CCCCC4)c3oc2=O)cc1 ZINC000004353838 212146916 /nfs/dbraw/zinc/14/69/16/212146916.db2.gz DFMUKSQCEULYEC-UHFFFAOYSA-N 1 2 379.456 4.469 50 10 GICALO O=c1oc2c(ccc(O)c2C[NH2+]Cc2ccccn2)cc1-c1cc(F)cc(F)c1 ZINC000013722817 221284495 /nfs/dbraw/zinc/28/44/95/221284495.db2.gz OIWZACKSQGLUBE-UHFFFAOYSA-N 1 2 394.377 4.129 50 10 GICALO COc1ccccc1-c1noc(C[N@H+](C)Cc2ccc(N3CCCCC3)cc2)n1 ZINC000015571609 221337731 /nfs/dbraw/zinc/33/77/31/221337731.db2.gz BRTPSYWZWYFDAU-UHFFFAOYSA-N 1 2 392.503 4.368 50 10 GICALO COc1ccccc1-c1noc(C[N@@H+](C)Cc2ccc(N3CCCCC3)cc2)n1 ZINC000015571609 221337734 /nfs/dbraw/zinc/33/77/34/221337734.db2.gz BRTPSYWZWYFDAU-UHFFFAOYSA-N 1 2 392.503 4.368 50 10 GICALO CCn1cc[nH+]c1C1CCN(C(=O)c2cc(C)n(-c3ccccc3)c2C)CC1 ZINC000095497554 222331282 /nfs/dbraw/zinc/33/12/82/222331282.db2.gz WXFIMBDPIMIHBN-UHFFFAOYSA-N 1 2 376.504 4.330 50 10 GICALO O=C1N=C(N2CC[NH+](Cc3ccccc3)CC2)S/C1=C\c1ccc(Cl)cc1 ZINC000019842239 570225305 /nfs/dbraw/zinc/22/53/05/570225305.db2.gz XSJZXBZJZYMUBX-RGEXLXHISA-N 1 2 397.931 4.128 50 10 GICALO COc1ccc(C2N(Cc3ccccc3O)CC[N@@H+]2Cc2ccccc2O)cc1 ZINC000019326854 570974567 /nfs/dbraw/zinc/97/45/67/570974567.db2.gz HFUITGMKDNOAHP-UHFFFAOYSA-N 1 2 390.483 4.123 50 10 GICALO COc1ccc(C2N(Cc3ccccc3O)CC[N@H+]2Cc2ccccc2O)cc1 ZINC000019326854 570974574 /nfs/dbraw/zinc/97/45/74/570974574.db2.gz HFUITGMKDNOAHP-UHFFFAOYSA-N 1 2 390.483 4.123 50 10 GICALO O=[N+]([O-])c1ccc(NN2C=C3CCCC4=[NH+]N(c5ccccc5)S2=C34)cc1 ZINC000017118459 221380090 /nfs/dbraw/zinc/38/00/90/221380090.db2.gz QDHKAGRSGBLKBP-UHFFFAOYSA-N 1 2 379.445 4.453 50 10 GICALO COc1ccc([NH+]2CCC(N(C)C(=O)Nc3ccc4oc(C)nc4c3)CC2)cc1 ZINC000225480618 570578597 /nfs/dbraw/zinc/57/85/97/570578597.db2.gz HZVJACMLLZGGPN-UHFFFAOYSA-N 1 2 394.475 4.278 50 10 GICALO Cn1c(C[N@H+](C)Cc2ccccc2O)nnc1SCc1ccccc1Cl ZINC000064031746 222068825 /nfs/dbraw/zinc/06/88/25/222068825.db2.gz XUHNWBCERPSTNL-UHFFFAOYSA-N 1 2 388.924 4.098 50 10 GICALO Cn1c(C[N@@H+](C)Cc2ccccc2O)nnc1SCc1ccccc1Cl ZINC000064031746 222068830 /nfs/dbraw/zinc/06/88/30/222068830.db2.gz XUHNWBCERPSTNL-UHFFFAOYSA-N 1 2 388.924 4.098 50 10 GICALO CCCCN(C)C(=O)[C@@H]1Cc2ccccc2C[N@@H+]1Cc1cc(Cl)ccc1O ZINC000019809338 570221230 /nfs/dbraw/zinc/22/12/30/570221230.db2.gz SOVKRGMGRQVHRJ-FQEVSTJZSA-N 1 2 386.923 4.231 50 10 GICALO CCCCN(C)C(=O)[C@@H]1Cc2ccccc2C[N@H+]1Cc1cc(Cl)ccc1O ZINC000019809338 570221232 /nfs/dbraw/zinc/22/12/32/570221232.db2.gz SOVKRGMGRQVHRJ-FQEVSTJZSA-N 1 2 386.923 4.231 50 10 GICALO C[NH+](C)[C@@H](Cn1c2c(c3ccccc3c1=O)C(=O)c1ccccc1-2)c1ccco1 ZINC000604405226 570361816 /nfs/dbraw/zinc/36/18/16/570361816.db2.gz NYEFLFLFSZNBRR-IBGZPJMESA-N 1 2 384.435 4.109 50 10 GICALO CCc1ccc(/C=C2\SC(N3CC[NH+](Cc4ccccc4)CC3)=NC2=O)cc1 ZINC000019842371 570225149 /nfs/dbraw/zinc/22/51/49/570225149.db2.gz JCMYDASRZYZTPY-PGMHBOJBSA-N 1 2 391.540 4.037 50 10 GICALO Cc1ccc(O)c(C2N(Cc3ccccc3O)CC[N@@H+]2Cc2ccccc2O)c1 ZINC000019325092 570974691 /nfs/dbraw/zinc/97/46/91/570974691.db2.gz BMCWGVPSBWWODF-UHFFFAOYSA-N 1 2 390.483 4.128 50 10 GICALO Cc1ccc(O)c(C2N(Cc3ccccc3O)CC[N@H+]2Cc2ccccc2O)c1 ZINC000019325092 570974692 /nfs/dbraw/zinc/97/46/92/570974692.db2.gz BMCWGVPSBWWODF-UHFFFAOYSA-N 1 2 390.483 4.128 50 10 GICALO CC(C)OC(=O)c1sc2nc3c(c(-c4cccs4)c2c1N)C[N@@H+](C)CC3 ZINC000019852756 818606804 /nfs/dbraw/zinc/60/68/04/818606804.db2.gz LNMNSBSQRQKTNQ-UHFFFAOYSA-N 1 2 387.530 4.160 50 10 GICALO CC(C)OC(=O)c1sc2nc3c(c(-c4cccs4)c2c1N)C[N@H+](C)CC3 ZINC000019852756 818606811 /nfs/dbraw/zinc/60/68/11/818606811.db2.gz LNMNSBSQRQKTNQ-UHFFFAOYSA-N 1 2 387.530 4.160 50 10 GICALO COc1ccc(-c2cc3ccc(O)c(C[N@@H+]4CCC[C@@H](C)C4)c3oc2=O)cc1 ZINC000001317658 212144692 /nfs/dbraw/zinc/14/46/92/212144692.db2.gz SKJUBGSUKIYEJM-OAHLLOKOSA-N 1 2 379.456 4.406 50 10 GICALO COc1ccc(-c2cc3ccc(O)c(C[N@H+]4CCC[C@@H](C)C4)c3oc2=O)cc1 ZINC000001317658 212144695 /nfs/dbraw/zinc/14/46/95/212144695.db2.gz SKJUBGSUKIYEJM-OAHLLOKOSA-N 1 2 379.456 4.406 50 10 GICALO COc1ccc(-c2cc3ccc(O)c(C[NH+]4CCC(C)CC4)c3oc2=O)cc1 ZINC000001317656 212144082 /nfs/dbraw/zinc/14/40/82/212144082.db2.gz OFZJPXUKWREGPU-UHFFFAOYSA-N 1 2 379.456 4.406 50 10 GICALO COc1ccc(N2CC[NH+](Cc3csc(-c4ccccc4OC)n3)CC2)cc1 ZINC000058127042 136154330 /nfs/dbraw/zinc/15/43/30/136154330.db2.gz QNOAJYLPSAGRNE-UHFFFAOYSA-N 1 2 395.528 4.150 50 10 GICALO C[C@@H](NC(=O)c1ccc(Cn2cc[nH+]c2)cc1)c1ccc(N2CCCCC2)cc1 ZINC000044854842 570636683 /nfs/dbraw/zinc/63/66/83/570636683.db2.gz HLFUTKHNOXZBJE-LJQANCHMSA-N 1 2 388.515 4.413 50 10 GICALO CC(C)C12CN3CC(C(C)C)(C[NH+](C1)C3c1c(O)ccc3ccccc31)C2=O ZINC000019318794 570974586 /nfs/dbraw/zinc/97/45/86/570974586.db2.gz YGTKICZXXMIYNK-UHFFFAOYSA-N 1 2 378.516 4.043 50 10 GICALO CCCC12CN3CC(CCC)(C[NH+](C1)C3c1c(O)ccc3ccccc31)C2=O ZINC000019323924 570974667 /nfs/dbraw/zinc/97/46/67/570974667.db2.gz NCCRYCXZZZTPHV-UHFFFAOYSA-N 1 2 378.516 4.331 50 10 GICALO Cn1c(-c2ccccc2)cnc1SC[C@@H]1C[N@H+](Cc2ccccc2)CCO1 ZINC000012771541 221229051 /nfs/dbraw/zinc/22/90/51/221229051.db2.gz UHPXRVVENISKNH-FQEVSTJZSA-N 1 2 379.529 4.080 50 10 GICALO Cn1c(-c2ccccc2)cnc1SC[C@@H]1C[N@@H+](Cc2ccccc2)CCO1 ZINC000012771541 221229052 /nfs/dbraw/zinc/22/90/52/221229052.db2.gz UHPXRVVENISKNH-FQEVSTJZSA-N 1 2 379.529 4.080 50 10 GICALO O=C1N=C(N2CC[NH+](Cc3ccccc3)CC2)S/C1=C\c1ccccc1Cl ZINC000019842386 570225128 /nfs/dbraw/zinc/22/51/28/570225128.db2.gz PRNIXOBNBVXNBO-RGEXLXHISA-N 1 2 397.931 4.128 50 10 GICALO CCCOc1cc(N2CCC(O)CC2)ccc1[NH2+]CCOc1ccc(F)cc1 ZINC000225656324 570598789 /nfs/dbraw/zinc/59/87/89/570598789.db2.gz UFKZTWBRCCZMCU-UHFFFAOYSA-N 1 2 388.483 4.067 50 10 GICALO Oc1ccc(Br)cc1C[NH+]1CCN(Cc2ccc(Cl)cc2)CC1 ZINC000019364014 570979364 /nfs/dbraw/zinc/97/93/64/570979364.db2.gz UDBUKNAECQQGSK-UHFFFAOYSA-N 1 2 395.728 4.126 50 10 GICALO Oc1ccc(Br)cc1CN1CC[NH+](Cc2ccc(Cl)cc2)CC1 ZINC000019364014 570979369 /nfs/dbraw/zinc/97/93/69/570979369.db2.gz UDBUKNAECQQGSK-UHFFFAOYSA-N 1 2 395.728 4.126 50 10 GICALO