smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC(=O)[C@H](C)/C(C)=N\CC/[NH+]=C(/C)[C@H](C)C(C)=O ZINC000104219623 364687341 /nfs/dbraw/zinc/68/73/41/364687341.db2.gz APBXBAKAIRYGNE-YOWXSCIYSA-N 1 2 252.358 2.358 40 30 CEEBLO CC(=O)[C@H](C)/C(C)=[NH+]\CC/N=C(/C)[C@H](C)C(C)=O ZINC000104219623 364687343 /nfs/dbraw/zinc/68/73/43/364687343.db2.gz APBXBAKAIRYGNE-YOWXSCIYSA-N 1 2 252.358 2.358 40 30 CEEBLO COC[C@H]1Cn2ccnc2C[N@H+](Cc2cccc(C#N)c2)C1 ZINC000096187749 364406598 /nfs/dbraw/zinc/40/65/98/364406598.db2.gz XCQNRJIIISLLCP-MRXNPFEDSA-N 1 2 296.374 2.033 40 30 CEEBLO COC[C@H]1Cn2ccnc2C[N@@H+](Cc2cccc(C#N)c2)C1 ZINC000096187749 364406602 /nfs/dbraw/zinc/40/66/02/364406602.db2.gz XCQNRJIIISLLCP-MRXNPFEDSA-N 1 2 296.374 2.033 40 30 CEEBLO C=CCOC[C@H]1c2c([nH+]cn2C(C)C)CCN1C(C)=O ZINC000096260299 394678996 /nfs/dbraw/zinc/67/89/96/394678996.db2.gz RVFGVSDHCUKTSI-AWEZNQCLSA-N 1 2 277.368 2.112 40 30 CEEBLO CCNc1nc(Nc2cccc(C#N)c2)cc(C2CC2)[nH+]1 ZINC000328982934 202141038 /nfs/dbraw/zinc/14/10/38/202141038.db2.gz HDXTUJBYAZKRDE-UHFFFAOYSA-N 1 2 279.347 2.245 40 30 CEEBLO C=CCN1CCN(C(=O)N2CCCC2)Cc2ccc[nH+]c21 ZINC000096060967 364400351 /nfs/dbraw/zinc/40/03/51/364400351.db2.gz FFUXOBBBFBNQIO-UHFFFAOYSA-N 1 2 286.379 2.105 40 30 CEEBLO C=CCN1CCN(C(=O)CCC)Cc2ccc[nH+]c21 ZINC000096198897 364409414 /nfs/dbraw/zinc/40/94/14/364409414.db2.gz DQHZMQWHJCPYMH-UHFFFAOYSA-N 1 2 259.353 2.216 40 30 CEEBLO CN(/[NH+]=C/c1ccccc1)c1nnnn1-c1ccccc1 ZINC000006375564 170195956 /nfs/dbraw/zinc/19/59/56/170195956.db2.gz CYOYUFJLYRRYKW-FOWTUZBSSA-N 1 2 278.319 2.133 40 30 CEEBLO CCCCCCOc1cccc(C=NNC(=[NH2+])NO)c1 ZINC000031771776 361718369 /nfs/dbraw/zinc/71/83/69/361718369.db2.gz LTCSNHQTFVORSB-WJDWOHSUSA-N 1 2 278.356 2.483 40 30 CEEBLO COc1ccc(NN=C(C#N)C(=[NH2+])N2CCCCC2)cc1 ZINC000102864887 364613981 /nfs/dbraw/zinc/61/39/81/364613981.db2.gz IOGIBCUQJOCULX-YNRUJBALSA-N 1 2 285.351 2.450 40 30 CEEBLO Cc1cc(Cl)nc(NC(=[NH2+])Nc2ccccc2)n1 ZINC000020353393 171156521 /nfs/dbraw/zinc/15/65/21/171156521.db2.gz CYPJEVNPWDNJSK-UHFFFAOYSA-N 1 2 261.716 2.497 40 30 CEEBLO CCNC(=S)N/[NH+]=C/c1ccc(N2CCCC2)cc1F ZINC000107898956 344261672 /nfs/dbraw/zinc/26/16/72/344261672.db2.gz GVZWFEOFUOQFNF-LICLKQGHSA-N 1 2 294.399 2.244 40 30 CEEBLO O=[N+]([O-])c1ccc(O)c(C=NNc2cc[nH+]cc2)c1 ZINC000035023296 361803870 /nfs/dbraw/zinc/80/38/70/361803870.db2.gz METHGGQWUPBRNF-RIYZIHGNSA-N 1 2 258.237 2.141 40 30 CEEBLO C=CC[N@H+](Cc1ccccc1)[C@]1(C)CCS(=O)(=O)C1 ZINC000575423236 366284015 /nfs/dbraw/zinc/28/40/15/366284015.db2.gz ZNFOFZYEUKORMG-OAHLLOKOSA-N 1 2 279.405 2.252 40 30 CEEBLO C=CC[N@@H+](Cc1ccccc1)[C@]1(C)CCS(=O)(=O)C1 ZINC000575423236 366284017 /nfs/dbraw/zinc/28/40/17/366284017.db2.gz ZNFOFZYEUKORMG-OAHLLOKOSA-N 1 2 279.405 2.252 40 30 CEEBLO C=CC[N@@H+]1CCCC[C@@H]1c1cc(=O)n2[nH]ccc2n1 ZINC000257265073 190022841 /nfs/dbraw/zinc/02/28/41/190022841.db2.gz LXFNDTOQZGBIKV-GFCCVEGCSA-N 1 2 258.325 2.148 40 30 CEEBLO C=CC[N@H+]1CCCC[C@@H]1c1cc(=O)n2[nH]ccc2n1 ZINC000257265073 190022842 /nfs/dbraw/zinc/02/28/42/190022842.db2.gz LXFNDTOQZGBIKV-GFCCVEGCSA-N 1 2 258.325 2.148 40 30 CEEBLO C[C@H]1C[NH+]([C@@H]2c3ccccc3C/C2=N/O)C[C@H](C)O1 ZINC000104860858 300292674 /nfs/dbraw/zinc/29/26/74/300292674.db2.gz PTLJUPIMAYRXCX-QDYMRAMHSA-N 1 2 260.337 2.223 40 30 CEEBLO C=CCO[C@@H]1CO[C@@]2(C1)CCC[N@H+](Cc1nccs1)C2 ZINC000096048199 185072409 /nfs/dbraw/zinc/07/24/09/185072409.db2.gz NLOSDCHJZOORRG-DZGCQCFKSA-N 1 2 294.420 2.469 40 30 CEEBLO C=CCO[C@@H]1CO[C@@]2(C1)CCC[N@@H+](Cc1nccs1)C2 ZINC000096048199 185072410 /nfs/dbraw/zinc/07/24/10/185072410.db2.gz NLOSDCHJZOORRG-DZGCQCFKSA-N 1 2 294.420 2.469 40 30 CEEBLO O=c1[nH]c([NH+]=Cc2ccc(O)c(O)c2)cc(=S)[nH]1 ZINC000003201824 361268257 /nfs/dbraw/zinc/26/82/57/361268257.db2.gz PRGDUVWRWXCZHP-LFYBBSHMSA-N 1 2 263.278 2.007 40 30 CEEBLO Brc1ccc(/C=N/CC[NH+]2CCOCC2)cc1 ZINC000016740018 361496936 /nfs/dbraw/zinc/49/69/36/361496936.db2.gz XXRMMJMUXCXCRO-RVDMUPIBSA-N 1 2 297.196 2.200 40 30 CEEBLO C=CCO[C@H]1CO[C@]2(C1)CCC[N@H+](Cc1nccs1)C2 ZINC000096048200 394675722 /nfs/dbraw/zinc/67/57/22/394675722.db2.gz NLOSDCHJZOORRG-HIFRSBDPSA-N 1 2 294.420 2.469 40 30 CEEBLO C=CCO[C@H]1CO[C@]2(C1)CCC[N@@H+](Cc1nccs1)C2 ZINC000096048200 394675727 /nfs/dbraw/zinc/67/57/27/394675727.db2.gz NLOSDCHJZOORRG-HIFRSBDPSA-N 1 2 294.420 2.469 40 30 CEEBLO C[C@@H]1C[NH+]([C@H]2c3ccccc3C/C2=N/O)C[C@@H](C)O1 ZINC000137451478 334173225 /nfs/dbraw/zinc/17/32/25/334173225.db2.gz PTLJUPIMAYRXCX-UAEGHLFYSA-N 1 2 260.337 2.223 40 30 CEEBLO N#C[C@@H]1[C@H]([NH3+])Oc2cc(O)ccc2[C@H]1c1ccccc1 ZINC000027833738 343394449 /nfs/dbraw/zinc/39/44/49/343394449.db2.gz URXDGEGAJVLZDG-NUEKZKHPSA-N 1 2 266.300 2.341 40 30 CEEBLO N#Cc1c(N)cc(N)[nH+]c1N1CCCc2ccccc21 ZINC000044018799 343467936 /nfs/dbraw/zinc/46/79/36/343467936.db2.gz MRHHIYGQSUGWID-UHFFFAOYSA-N 1 2 265.320 2.202 40 30 CEEBLO COC[C@@H]1Cn2ccnc2C[N@H+](Cc2cccc(C#N)c2)C1 ZINC000096187748 364407273 /nfs/dbraw/zinc/40/72/73/364407273.db2.gz XCQNRJIIISLLCP-INIZCTEOSA-N 1 2 296.374 2.033 40 30 CEEBLO COC[C@@H]1Cn2ccnc2C[N@@H+](Cc2cccc(C#N)c2)C1 ZINC000096187748 364407277 /nfs/dbraw/zinc/40/72/77/364407277.db2.gz XCQNRJIIISLLCP-INIZCTEOSA-N 1 2 296.374 2.033 40 30 CEEBLO [NH2+]=C(Nc1ccc(F)cc1)Nc1ccc([N+](=O)[O-])cn1 ZINC000225236392 370287111 /nfs/dbraw/zinc/28/71/11/370287111.db2.gz YIRCNGAWTKWRNG-UHFFFAOYSA-N 1 2 275.243 2.187 40 30 CEEBLO C=CC[N@H+]1CCN(C(C)=O)C[C@@H]1c1ccccc1OC ZINC000257289547 190027825 /nfs/dbraw/zinc/02/78/25/190027825.db2.gz PZCKMYOIWFFBDY-OAHLLOKOSA-N 1 2 274.364 2.086 40 30 CEEBLO C=CC[N@@H+]1CCN(C(C)=O)C[C@@H]1c1ccccc1OC ZINC000257289547 190027826 /nfs/dbraw/zinc/02/78/26/190027826.db2.gz PZCKMYOIWFFBDY-OAHLLOKOSA-N 1 2 274.364 2.086 40 30 CEEBLO FC(F)(F)c1ccnc(C#CCn2cc[nH+]c2)c1 ZINC000585145228 367184466 /nfs/dbraw/zinc/18/44/66/367184466.db2.gz IPUFGDYLPYTSAV-UHFFFAOYSA-N 1 2 251.211 2.349 40 30 CEEBLO C=CCO[C@@H]1CO[C@]2(C1)CCC[N@H+](Cc1nccs1)C2 ZINC000096048201 185072639 /nfs/dbraw/zinc/07/26/39/185072639.db2.gz NLOSDCHJZOORRG-ZFWWWQNUSA-N 1 2 294.420 2.469 40 30 CEEBLO C=CCO[C@@H]1CO[C@]2(C1)CCC[N@@H+](Cc1nccs1)C2 ZINC000096048201 185072640 /nfs/dbraw/zinc/07/26/40/185072640.db2.gz NLOSDCHJZOORRG-ZFWWWQNUSA-N 1 2 294.420 2.469 40 30 CEEBLO C=CCN1CCN(C(=O)c2ccc[nH]2)Cc2ccc[nH+]c21 ZINC000096069192 185086031 /nfs/dbraw/zinc/08/60/31/185086031.db2.gz SIAJVJNXGSIIGS-UHFFFAOYSA-N 1 2 282.347 2.058 40 30 CEEBLO CCN(CC)c1ccc(C=[NH+]Nc2nc(C)cc(=O)[nH]2)cc1 ZINC000031667482 361716543 /nfs/dbraw/zinc/71/65/43/361716543.db2.gz YUYXJHYCSQCDNV-BOPFTXTBSA-N 1 2 299.378 2.371 40 30 CEEBLO Cn1nc(C#N)c2c1C[N@H+](Cc1ccsc1)CCC2 ZINC000096254402 364416907 /nfs/dbraw/zinc/41/69/07/364416907.db2.gz GFXDSWYSJOTMAK-UHFFFAOYSA-N 1 2 272.377 2.302 40 30 CEEBLO Cn1nc(C#N)c2c1C[N@@H+](Cc1ccsc1)CCC2 ZINC000096254402 364416911 /nfs/dbraw/zinc/41/69/11/364416911.db2.gz GFXDSWYSJOTMAK-UHFFFAOYSA-N 1 2 272.377 2.302 40 30 CEEBLO O/N=C1\[C@H]([NH+]2CCN(Cc3ccccc3)CC2)[C@@H]2CC[C@H]1C2 ZINC000100966008 394706388 /nfs/dbraw/zinc/70/63/88/394706388.db2.gz BFGGGMZJMAEXBH-IBIBKTPVSA-N 1 2 299.418 2.433 40 30 CEEBLO CSc1sc(-c2ccccc2)c2[n+]1CC(=O)N2 ZINC000004263159 169950395 /nfs/dbraw/zinc/95/03/95/169950395.db2.gz HESLXPBWISRHPT-UHFFFAOYSA-O 1 2 263.367 2.377 40 30 CEEBLO C=CCOC[C@@H]1Cn2ccnc2C[N@H+](Cc2ccco2)C1 ZINC000096187826 364406756 /nfs/dbraw/zinc/40/67/56/364406756.db2.gz KHQCWFWAGSITTJ-AWEZNQCLSA-N 1 2 287.363 2.311 40 30 CEEBLO C=CCOC[C@@H]1Cn2ccnc2C[N@@H+](Cc2ccco2)C1 ZINC000096187826 364406761 /nfs/dbraw/zinc/40/67/61/364406761.db2.gz KHQCWFWAGSITTJ-AWEZNQCLSA-N 1 2 287.363 2.311 40 30 CEEBLO NC(=[NH+]C(=S)Nc1ccccc1)N1CCCCC1 ZINC000039153148 343435269 /nfs/dbraw/zinc/43/52/69/343435269.db2.gz BMLGVBIBNHEINP-UHFFFAOYSA-N 1 2 262.382 2.184 40 30 CEEBLO C[NH+]1CCN(C(=O)c2cc(Cl)c(C#N)c(Cl)c2)CC1 ZINC000059842988 362652431 /nfs/dbraw/zinc/65/24/31/362652431.db2.gz WBZLVKGHEAROOQ-UHFFFAOYSA-N 1 2 298.173 2.253 40 30 CEEBLO C=CCO[C@H]1CC[C@H]2[C@H]1OCC[N@@H+]2Cc1ccco1 ZINC000096042016 394675500 /nfs/dbraw/zinc/67/55/00/394675500.db2.gz JKTRSKCJPCFZQK-SOUVJXGZSA-N 1 2 263.337 2.214 40 30 CEEBLO C=CCO[C@H]1CC[C@H]2[C@H]1OCC[N@H+]2Cc1ccco1 ZINC000096042016 394675503 /nfs/dbraw/zinc/67/55/03/394675503.db2.gz JKTRSKCJPCFZQK-SOUVJXGZSA-N 1 2 263.337 2.214 40 30 CEEBLO C=CC[N@H+](Cc1cccc(F)c1)[C@]1(C)CCS(=O)(=O)C1 ZINC000575420707 400608678 /nfs/dbraw/zinc/60/86/78/400608678.db2.gz JICARQSQZZHXEC-OAHLLOKOSA-N 1 2 297.395 2.391 40 30 CEEBLO C=CC[N@@H+](Cc1cccc(F)c1)[C@]1(C)CCS(=O)(=O)C1 ZINC000575420707 400608681 /nfs/dbraw/zinc/60/86/81/400608681.db2.gz JICARQSQZZHXEC-OAHLLOKOSA-N 1 2 297.395 2.391 40 30 CEEBLO C=CCO[C@H]1CO[C@@]2(C1)CCC[N@H+](Cc1nccs1)C2 ZINC000096048198 394675925 /nfs/dbraw/zinc/67/59/25/394675925.db2.gz NLOSDCHJZOORRG-UKRRQHHQSA-N 1 2 294.420 2.469 40 30 CEEBLO C=CCO[C@H]1CO[C@@]2(C1)CCC[N@@H+](Cc1nccs1)C2 ZINC000096048198 394675928 /nfs/dbraw/zinc/67/59/28/394675928.db2.gz NLOSDCHJZOORRG-UKRRQHHQSA-N 1 2 294.420 2.469 40 30 CEEBLO C=CCO[C@H]1CC[C@H]2[C@H]1OCC[N@H+]2Cc1cccc(C)n1 ZINC000096042021 185069920 /nfs/dbraw/zinc/06/99/20/185069920.db2.gz FABGKKZSGBFGPA-YESZJQIVSA-N 1 2 288.391 2.324 40 30 CEEBLO C=CCO[C@H]1CC[C@H]2[C@H]1OCC[N@@H+]2Cc1cccc(C)n1 ZINC000096042021 185069921 /nfs/dbraw/zinc/06/99/21/185069921.db2.gz FABGKKZSGBFGPA-YESZJQIVSA-N 1 2 288.391 2.324 40 30 CEEBLO C=CCO[C@@H]1CC[C@H]2[C@H]1OCC[N@@H+]2Cc1ccco1 ZINC000096057818 185078633 /nfs/dbraw/zinc/07/86/33/185078633.db2.gz JKTRSKCJPCFZQK-RRFJBIMHSA-N 1 2 263.337 2.214 40 30 CEEBLO C=CCO[C@@H]1CC[C@H]2[C@H]1OCC[N@H+]2Cc1ccco1 ZINC000096057818 185078634 /nfs/dbraw/zinc/07/86/34/185078634.db2.gz JKTRSKCJPCFZQK-RRFJBIMHSA-N 1 2 263.337 2.214 40 30 CEEBLO C=CCO[C@@H]1CC[C@H]2[C@H]1OCC[N@H+]2Cc1c(C)noc1C ZINC000096057821 185079384 /nfs/dbraw/zinc/07/93/84/185079384.db2.gz HHTXXFZFFAKAAQ-ARFHVFGLSA-N 1 2 292.379 2.226 40 30 CEEBLO C=CCO[C@@H]1CC[C@H]2[C@H]1OCC[N@@H+]2Cc1c(C)noc1C ZINC000096057821 185079385 /nfs/dbraw/zinc/07/93/85/185079385.db2.gz HHTXXFZFFAKAAQ-ARFHVFGLSA-N 1 2 292.379 2.226 40 30 CEEBLO C=CCN1CCN(C(=O)c2ccoc2)Cc2ccc[nH+]c21 ZINC000096198883 364408773 /nfs/dbraw/zinc/40/87/73/364408773.db2.gz KTJJGADKUSLZSI-UHFFFAOYSA-N 1 2 283.331 2.323 40 30 CEEBLO CC(=O)[C@H](C)/C(C)=N/CC/[NH+]=C(\C)[C@H](C)C(C)=O ZINC000104219617 364687381 /nfs/dbraw/zinc/68/73/81/364687381.db2.gz APBXBAKAIRYGNE-XVAMWFJXSA-N 1 2 252.358 2.358 40 30 CEEBLO CC(=O)[C@H](C)/C(C)=[NH+]/CC/N=C(\C)[C@H](C)C(C)=O ZINC000104219617 364687384 /nfs/dbraw/zinc/68/73/84/364687384.db2.gz APBXBAKAIRYGNE-XVAMWFJXSA-N 1 2 252.358 2.358 40 30 CEEBLO C=CCc1cc(C(=O)NCCCn2cc[nH+]c2)ccc1OC ZINC000014396382 394465295 /nfs/dbraw/zinc/46/52/95/394465295.db2.gz VAFFZLBEOPFZMC-UHFFFAOYSA-N 1 2 299.374 2.440 40 30 CEEBLO C=CCO[C@@H]1CC[C@H]2[C@H]1OCC[N@@H+]2Cc1cccnc1 ZINC000096057824 185078937 /nfs/dbraw/zinc/07/89/37/185078937.db2.gz TXDWCRJCWZHLKO-ARFHVFGLSA-N 1 2 274.364 2.016 40 30 CEEBLO C=CCO[C@@H]1CC[C@H]2[C@H]1OCC[N@H+]2Cc1cccnc1 ZINC000096057824 185078938 /nfs/dbraw/zinc/07/89/38/185078938.db2.gz TXDWCRJCWZHLKO-ARFHVFGLSA-N 1 2 274.364 2.016 40 30 CEEBLO CCCCCCOc1cccc(C=NNC(=[NH2+])NO)c1 ZINC000005782684 170140140 /nfs/dbraw/zinc/14/01/40/170140140.db2.gz LTCSNHQTFVORSB-LFIBNONCSA-N 1 2 278.356 2.273 40 30 CEEBLO Nc1[nH+]c2ccccc2n1/N=C\c1ccccc1[N+](=O)[O-] ZINC000017105635 361503332 /nfs/dbraw/zinc/50/33/32/361503332.db2.gz OSPXUDMWPFECBL-SXGWCWSVSA-N 1 2 281.275 2.409 40 30 CEEBLO O/N=C1/CCC[C@H]1[NH+]1CCN(c2ccccc2F)CC1 ZINC000100964941 295390406 /nfs/dbraw/zinc/39/04/06/295390406.db2.gz WLIFAYXKRNGCJK-WIZMWCRPSA-N 1 2 277.343 2.330 40 30 CEEBLO Cc1ccccc1NN=C1NC(=[NH2+])c2ccccc21 ZINC000070503731 363092916 /nfs/dbraw/zinc/09/29/16/363092916.db2.gz JRGBKKIIXPAWKC-UHFFFAOYSA-N 1 2 250.305 2.488 40 30 CEEBLO FC(F)(F)c1cccc(C#CCn2cc[nH+]c2)n1 ZINC000585145415 367184423 /nfs/dbraw/zinc/18/44/23/367184423.db2.gz SIYCOCZFHIVRTI-UHFFFAOYSA-N 1 2 251.211 2.349 40 30 CEEBLO Cc1cc(=O)[nH]c(N[NH+]=Cc2ccc(N3CCCC3)cc2)n1 ZINC000036843669 278623414 /nfs/dbraw/zinc/62/34/14/278623414.db2.gz XQAYUKRWWGLPOE-GZTJUZNOSA-N 1 2 297.362 2.125 40 30 CEEBLO CC(=O)[C@H](C)/C(C)=N\CC/[NH+]=C(\C)[C@H](C)C(C)=O ZINC000022872501 361589919 /nfs/dbraw/zinc/58/99/19/361589919.db2.gz APBXBAKAIRYGNE-NUBFGRNJSA-N 1 2 252.358 2.358 40 30 CEEBLO CC(=O)[C@H](C)/C(C)=[NH+]\CC/N=C(\C)[C@H](C)C(C)=O ZINC000022872501 361589929 /nfs/dbraw/zinc/58/99/29/361589929.db2.gz APBXBAKAIRYGNE-NUBFGRNJSA-N 1 2 252.358 2.358 40 30 CEEBLO C=CCNc1nc(N2CCCCC2)nc(NC(C)C)[nH+]1 ZINC000005000670 170053351 /nfs/dbraw/zinc/05/33/51/170053351.db2.gz MQVQGVRDPUVHQX-UHFFFAOYSA-N 1 2 276.388 2.280 40 30 CEEBLO C=CCNc1nc(NC(C)C)[nH+]c(N2CCCCC2)n1 ZINC000005000670 170053353 /nfs/dbraw/zinc/05/33/53/170053353.db2.gz MQVQGVRDPUVHQX-UHFFFAOYSA-N 1 2 276.388 2.280 40 30 CEEBLO C=CCNc1nc(NC(C)C)nc(N2CCCCC2)[nH+]1 ZINC000005000670 170053355 /nfs/dbraw/zinc/05/33/55/170053355.db2.gz MQVQGVRDPUVHQX-UHFFFAOYSA-N 1 2 276.388 2.280 40 30 CEEBLO C=CCO[C@@H]1CC[C@H]2[C@H]1OCC[N@@H+]2Cc1ccccn1 ZINC000096041509 185070434 /nfs/dbraw/zinc/07/04/34/185070434.db2.gz HNQNFSNABOBAIF-ARFHVFGLSA-N 1 2 274.364 2.016 40 30 CEEBLO C=CCO[C@@H]1CC[C@H]2[C@H]1OCC[N@H+]2Cc1ccccn1 ZINC000096041509 185070435 /nfs/dbraw/zinc/07/04/35/185070435.db2.gz HNQNFSNABOBAIF-ARFHVFGLSA-N 1 2 274.364 2.016 40 30 CEEBLO N#C[C@@H]1[C@@H]([NH3+])Oc2cc(O)ccc2[C@@H]1c1ccccc1 ZINC000027833764 343394347 /nfs/dbraw/zinc/39/43/47/343394347.db2.gz URXDGEGAJVLZDG-BPUTZDHNSA-N 1 2 266.300 2.341 40 30 CEEBLO Cn1cc[nH+]c1[C@@H]1CCN(C(=O)N[C@H]2CC=CCC2)C1 ZINC000328868349 376912384 /nfs/dbraw/zinc/91/23/84/376912384.db2.gz OSUMLFVLOXKVEH-OLZOCXBDSA-N 1 2 274.368 2.232 40 30 CEEBLO C=CCNC(=O)[C@@H]1CCCN(c2[nH+]c3ccccc3n2C)C1 ZINC000072389596 176394138 /nfs/dbraw/zinc/39/41/38/176394138.db2.gz UHURNFRTHMHXEJ-CYBMUJFWSA-N 1 2 298.390 2.092 40 30 CEEBLO C=CC[N@@H+](Cc1cccc(F)c1)[C@H]1CCS(=O)(=O)C1 ZINC000066560356 343717048 /nfs/dbraw/zinc/71/70/48/343717048.db2.gz DXCDEQJSYJJGBE-AWEZNQCLSA-N 1 2 283.368 2.001 40 30 CEEBLO C=CC[N@H+](Cc1cccc(F)c1)[C@H]1CCS(=O)(=O)C1 ZINC000066560356 343717049 /nfs/dbraw/zinc/71/70/49/343717049.db2.gz DXCDEQJSYJJGBE-AWEZNQCLSA-N 1 2 283.368 2.001 40 30 CEEBLO COc1ccc(NC(=[NH2+])Nc2ccc([N+](=O)[O-])cn2)cc1 ZINC000225236571 370287121 /nfs/dbraw/zinc/28/71/21/370287121.db2.gz RXDNOURIMQPZDA-UHFFFAOYSA-N 1 2 287.279 2.057 40 30 CEEBLO C=CCOCc1cncc2c1CC[N@@H+](Cc1nccn1C)C2 ZINC000248116650 131111167 /nfs/dbraw/zinc/11/11/67/131111167.db2.gz IUTNNIHTYUSZTR-UHFFFAOYSA-N 1 2 298.390 2.076 40 30 CEEBLO C=CCOCc1cncc2c1CC[N@H+](Cc1nccn1C)C2 ZINC000248116650 131111169 /nfs/dbraw/zinc/11/11/69/131111169.db2.gz IUTNNIHTYUSZTR-UHFFFAOYSA-N 1 2 298.390 2.076 40 30 CEEBLO CCC(=CC(=O)c1ccncc1)Nc1cc[nH+]cc1 ZINC000408751536 538781868 /nfs/dbraw/zinc/78/18/68/538781868.db2.gz VAWJDXIUKIPVFJ-QBFSEMIESA-N 1 2 253.305 2.487 40 30 CEEBLO CCNc1nc(Nc2ccccc2C#N)cc(C2CC2)[nH+]1 ZINC000329045597 202167688 /nfs/dbraw/zinc/16/76/88/202167688.db2.gz TXGMAQWXWJEOSI-UHFFFAOYSA-N 1 2 279.347 2.245 40 30 CEEBLO [NH2+]=C(Nc1ccccc1)Nc1ncccc1[N+](=O)[O-] ZINC000081214061 363706792 /nfs/dbraw/zinc/70/67/92/363706792.db2.gz JSLIPRCDKSBZCP-UHFFFAOYSA-N 1 2 257.253 2.048 40 30 CEEBLO C=CCNC(=O)[C@H]1CCCN(c2[nH+]c3ccccc3n2C)C1 ZINC000072389595 176394080 /nfs/dbraw/zinc/39/40/80/176394080.db2.gz UHURNFRTHMHXEJ-ZDUSSCGKSA-N 1 2 298.390 2.092 40 30 CEEBLO CC(=O)[C@H](C)/C(C)=N/CC/[NH+]=C(/C)[C@H](C)C(C)=O ZINC000104219612 364687359 /nfs/dbraw/zinc/68/73/59/364687359.db2.gz APBXBAKAIRYGNE-JXKCYCMLSA-N 1 2 252.358 2.358 40 30 CEEBLO CC(=O)[C@H](C)/C(C)=[NH+]/CC/N=C(/C)[C@H](C)C(C)=O ZINC000104219612 364687362 /nfs/dbraw/zinc/68/73/62/364687362.db2.gz APBXBAKAIRYGNE-JXKCYCMLSA-N 1 2 252.358 2.358 40 30 CEEBLO C=CC[NH+]1CCC(c2cc(=O)n3[nH]c(C)cc3n2)CC1 ZINC000257270583 190024078 /nfs/dbraw/zinc/02/40/78/190024078.db2.gz MUVFIZXAHVKTCI-UHFFFAOYSA-N 1 2 272.352 2.109 40 30 CEEBLO N#Cc1ccccc1Nc1cc(C2CC2)[nH+]c(NC2CC2)n1 ZINC000329001602 202147485 /nfs/dbraw/zinc/14/74/85/202147485.db2.gz KFHCBKNXTVDHQN-UHFFFAOYSA-N 1 2 291.358 2.387 40 30 CEEBLO N#C[C@@H]1[C@H]([NH3+])Oc2cc(O)ccc2[C@@H]1c1ccccc1 ZINC000027833756 343394277 /nfs/dbraw/zinc/39/42/77/343394277.db2.gz URXDGEGAJVLZDG-CWRNSKLLSA-N 1 2 266.300 2.341 40 30 CEEBLO CCOC(=O)C=C(C)[NH2+]Nc1ccccc1[N+](=O)[O-] ZINC000016682236 361495732 /nfs/dbraw/zinc/49/57/32/361495732.db2.gz WHWDWNPBZQTNHY-UKTHLTGXSA-N 1 2 265.269 2.336 40 30 CEEBLO C=CCOC[C@H]1Cn2ccnc2C[N@H+](Cc2ccco2)C1 ZINC000096187827 364407334 /nfs/dbraw/zinc/40/73/34/364407334.db2.gz KHQCWFWAGSITTJ-CQSZACIVSA-N 1 2 287.363 2.311 40 30 CEEBLO C=CCOC[C@H]1Cn2ccnc2C[N@@H+](Cc2ccco2)C1 ZINC000096187827 364407338 /nfs/dbraw/zinc/40/73/38/364407338.db2.gz KHQCWFWAGSITTJ-CQSZACIVSA-N 1 2 287.363 2.311 40 30 CEEBLO C=CCO[C@@H]1CC[C@H]2[C@H]1OCC[N@H+]2Cc1cccc(C)n1 ZINC000096041510 185070356 /nfs/dbraw/zinc/07/03/56/185070356.db2.gz FABGKKZSGBFGPA-GVDBMIGSSA-N 1 2 288.391 2.324 40 30 CEEBLO C=CCO[C@@H]1CC[C@H]2[C@H]1OCC[N@@H+]2Cc1cccc(C)n1 ZINC000096041510 185070358 /nfs/dbraw/zinc/07/03/58/185070358.db2.gz FABGKKZSGBFGPA-GVDBMIGSSA-N 1 2 288.391 2.324 40 30 CEEBLO C=CCOCc1ncn2c1C[N@H+](Cc1ccccn1)CCC2 ZINC000096058998 185079635 /nfs/dbraw/zinc/07/96/35/185079635.db2.gz HETVYMKRNSXMSV-UHFFFAOYSA-N 1 2 298.390 2.387 40 30 CEEBLO C=CCOCc1ncn2c1C[N@@H+](Cc1ccccn1)CCC2 ZINC000096058998 185079637 /nfs/dbraw/zinc/07/96/37/185079637.db2.gz HETVYMKRNSXMSV-UHFFFAOYSA-N 1 2 298.390 2.387 40 30 CEEBLO C=CCNC(=O)C1CCN(c2[nH+]c3ccccc3n2C)CC1 ZINC000012221692 361375274 /nfs/dbraw/zinc/37/52/74/361375274.db2.gz VILQDLHLQZAPHN-UHFFFAOYSA-N 1 2 298.390 2.092 40 30 CEEBLO FC(F)(F)c1ccc(C#CCn2cc[nH+]c2)nc1 ZINC000585145402 367183604 /nfs/dbraw/zinc/18/36/04/367183604.db2.gz RBZKXFMTQJNEGZ-UHFFFAOYSA-N 1 2 251.211 2.349 40 30 CEEBLO C[C@@H]1CCC[C@H](C)N1[NH2+][C@H]1/C(=N\O)[C@H]2CC[C@@H]1C2 ZINC000100988705 533829430 /nfs/dbraw/zinc/82/94/30/533829430.db2.gz CUUTVEXDJZAFRI-SBAZHLFBSA-N 1 2 251.374 2.383 40 30 CEEBLO C[C@@H]1CCC[C@@H](C)N1[NH2+][C@H]1/C(=N\O)[C@H]2CC[C@@H]1C2 ZINC000100988710 364553967 /nfs/dbraw/zinc/55/39/67/364553967.db2.gz CUUTVEXDJZAFRI-HFBTVEMTSA-N 1 2 251.374 2.383 40 30 CEEBLO FC(F)(F)c1cccnc1C#CCn1cc[nH+]c1 ZINC000585145192 367183790 /nfs/dbraw/zinc/18/37/90/367183790.db2.gz HBAIICGGACGCBN-UHFFFAOYSA-N 1 2 251.211 2.349 40 30 CEEBLO C=CC[N@@H+](Cc1ccc(C)cc1)[C@@H]1CCS(=O)(=O)C1 ZINC000067399994 362906934 /nfs/dbraw/zinc/90/69/34/362906934.db2.gz RINRLUVUXOJETN-OAHLLOKOSA-N 1 2 279.405 2.170 40 30 CEEBLO C=CC[N@H+](Cc1ccc(C)cc1)[C@@H]1CCS(=O)(=O)C1 ZINC000067399994 362906938 /nfs/dbraw/zinc/90/69/38/362906938.db2.gz RINRLUVUXOJETN-OAHLLOKOSA-N 1 2 279.405 2.170 40 30 CEEBLO CNc1[nH+]cccc1/C=N/NC(=S)Nc1ccccc1 ZINC000217039779 370192881 /nfs/dbraw/zinc/19/28/81/370192881.db2.gz YTIDZSPKBCFLGH-LICLKQGHSA-N 1 2 285.376 2.444 40 30 CEEBLO C=CC[N@@H+]1CCCC[C@H]1c1cc(=O)n2[nH]ccc2n1 ZINC000257265074 190022814 /nfs/dbraw/zinc/02/28/14/190022814.db2.gz LXFNDTOQZGBIKV-LBPRGKRZSA-N 1 2 258.325 2.148 40 30 CEEBLO C=CC[N@H+]1CCCC[C@H]1c1cc(=O)n2[nH]ccc2n1 ZINC000257265074 190022815 /nfs/dbraw/zinc/02/28/15/190022815.db2.gz LXFNDTOQZGBIKV-LBPRGKRZSA-N 1 2 258.325 2.148 40 30 CEEBLO C=CCOC[C@@H]1c2c(ncn2C)CC[N@H+]1Cc1ccccn1 ZINC000096260288 394678946 /nfs/dbraw/zinc/67/89/46/394678946.db2.gz MEMKHXMDRXVNBJ-MRXNPFEDSA-N 1 2 298.390 2.117 40 30 CEEBLO C=CCOC[C@@H]1c2c(ncn2C)CC[N@@H+]1Cc1ccccn1 ZINC000096260288 394678950 /nfs/dbraw/zinc/67/89/50/394678950.db2.gz MEMKHXMDRXVNBJ-MRXNPFEDSA-N 1 2 298.390 2.117 40 30 CEEBLO CC1(C)[C@H]2CC[C@]1(C)[C@@H](OC(=O)Cn1cc[nH+]c1)C2 ZINC000005024573 170057399 /nfs/dbraw/zinc/05/73/99/170057399.db2.gz LTZFOOADLRHJGF-SLEUVZQESA-O 1 2 263.361 2.060 40 30 CEEBLO Cn1cc[nH+]c1[C@@H]1CCN(C(=O)N[C@@H]2CC=CCC2)C1 ZINC000328868348 263884664 /nfs/dbraw/zinc/88/46/64/263884664.db2.gz OSUMLFVLOXKVEH-CHWSQXEVSA-N 1 2 274.368 2.232 40 30 CEEBLO C=CC[N@@H+](Cc1ccc(C)cc1)[C@H]1CCS(=O)(=O)C1 ZINC000067399995 362906045 /nfs/dbraw/zinc/90/60/45/362906045.db2.gz RINRLUVUXOJETN-HNNXBMFYSA-N 1 2 279.405 2.170 40 30 CEEBLO C=CC[N@H+](Cc1ccc(C)cc1)[C@H]1CCS(=O)(=O)C1 ZINC000067399995 362906050 /nfs/dbraw/zinc/90/60/50/362906050.db2.gz RINRLUVUXOJETN-HNNXBMFYSA-N 1 2 279.405 2.170 40 30 CEEBLO COc1ccc(C(N)=[NH+]OCc2ccc(C#N)cc2)cc1 ZINC000005707248 170131956 /nfs/dbraw/zinc/13/19/56/170131956.db2.gz UEJRKYXXBBRBCX-UHFFFAOYSA-N 1 2 281.315 2.404 40 30 CEEBLO C=CC[N@H+](Cc1ccccc1)[C@@]1(C)CCS(=O)(=O)C1 ZINC000575423235 366284546 /nfs/dbraw/zinc/28/45/46/366284546.db2.gz ZNFOFZYEUKORMG-HNNXBMFYSA-N 1 2 279.405 2.252 40 30 CEEBLO C=CC[N@@H+](Cc1ccccc1)[C@@]1(C)CCS(=O)(=O)C1 ZINC000575423235 366284552 /nfs/dbraw/zinc/28/45/52/366284552.db2.gz ZNFOFZYEUKORMG-HNNXBMFYSA-N 1 2 279.405 2.252 40 30 CEEBLO N#Cc1cccc(Nc2cc(C3CC3)[nH+]c(NC3CC3)n2)c1 ZINC000328997300 202144655 /nfs/dbraw/zinc/14/46/55/202144655.db2.gz JOEFQLLFIJJOLJ-UHFFFAOYSA-N 1 2 291.358 2.387 40 30 CEEBLO Cc1ccc(NC(=[NH2+])Nc2ccc([N+](=O)[O-])cn2)cc1 ZINC000225235832 370287116 /nfs/dbraw/zinc/28/71/16/370287116.db2.gz SBDVPYSWNXWCCI-UHFFFAOYSA-N 1 2 271.280 2.357 40 30 CEEBLO C=CCOC[C@@H]1c2c([nH+]cn2C(C)C)CCN1C(C)=O ZINC000096260300 394678909 /nfs/dbraw/zinc/67/89/09/394678909.db2.gz RVFGVSDHCUKTSI-CQSZACIVSA-N 1 2 277.368 2.112 40 30 CEEBLO N#CCc1ccc(NC(=S)NCCCn2cc[nH+]c2)cc1 ZINC000225520617 230399421 /nfs/dbraw/zinc/39/94/21/230399421.db2.gz BPUDMKOTSSSAHX-UHFFFAOYSA-N 1 2 299.403 2.326 40 30 CEEBLO CCNc1nc(Nc2cccc(F)c2C#N)cc(C2CC2)[nH+]1 ZINC000328984140 202138734 /nfs/dbraw/zinc/13/87/34/202138734.db2.gz HLZDABMAECSORE-UHFFFAOYSA-N 1 2 297.337 2.384 40 30 CEEBLO C[C@@H]1C[NH+]([C@@H]2c3ccccc3C/C2=N/O)C[C@@H](C)O1 ZINC000104860864 394721097 /nfs/dbraw/zinc/72/10/97/394721097.db2.gz PTLJUPIMAYRXCX-LEAIZFRFSA-N 1 2 260.337 2.223 40 30 CEEBLO C[C@@H]1C[N@H+]([C@H]2c3ccccc3C/C2=N/O)C[C@H](C)O1 ZINC000137451553 334173271 /nfs/dbraw/zinc/17/32/71/334173271.db2.gz PTLJUPIMAYRXCX-IRNUIURYSA-N 1 2 260.337 2.223 40 30 CEEBLO C[C@@H]1C[N@@H+]([C@H]2c3ccccc3C/C2=N/O)C[C@H](C)O1 ZINC000137451553 334173272 /nfs/dbraw/zinc/17/32/72/334173272.db2.gz PTLJUPIMAYRXCX-IRNUIURYSA-N 1 2 260.337 2.223 40 30 CEEBLO C=CCO[C@H]1CC[C@H]2[C@@H]1OCC[N@H+]2Cc1cccc(C)n1 ZINC000096041332 185069777 /nfs/dbraw/zinc/06/97/77/185069777.db2.gz FABGKKZSGBFGPA-ULQDDVLXSA-N 1 2 288.391 2.324 40 30 CEEBLO C=CCO[C@H]1CC[C@H]2[C@@H]1OCC[N@@H+]2Cc1cccc(C)n1 ZINC000096041332 185069779 /nfs/dbraw/zinc/06/97/79/185069779.db2.gz FABGKKZSGBFGPA-ULQDDVLXSA-N 1 2 288.391 2.324 40 30 CEEBLO C=CCN1CCN(C(=O)C2CC=CC2)Cc2ccc[nH+]c21 ZINC000096069197 185085412 /nfs/dbraw/zinc/08/54/12/185085412.db2.gz ISYYXCIQAFXSGR-UHFFFAOYSA-N 1 2 283.375 2.382 40 30 CEEBLO CN1CCN(C(=O)c2cccc(C#N)c2)Cc2ccc[nH+]c21 ZINC000096198796 364408781 /nfs/dbraw/zinc/40/87/81/364408781.db2.gz FBQLLJSXHHYVDE-UHFFFAOYSA-N 1 2 292.342 2.045 40 30 CEEBLO CN(CCC#N)Cc1ccc(C[N@H+](C)CCC#N)cc1 ZINC000078636289 177362669 /nfs/dbraw/zinc/36/26/69/177362669.db2.gz YQVHOFOEVCETNH-UHFFFAOYSA-N 1 2 270.380 2.378 40 30 CEEBLO CN(CCC#N)Cc1ccc(C[N@@H+](C)CCC#N)cc1 ZINC000078636289 177362671 /nfs/dbraw/zinc/36/26/71/177362671.db2.gz YQVHOFOEVCETNH-UHFFFAOYSA-N 1 2 270.380 2.378 40 30 CEEBLO C=CC[N@@H+](Cc1cccc(F)c1)[C@@H]1CCS(=O)(=O)C1 ZINC000066560355 343716646 /nfs/dbraw/zinc/71/66/46/343716646.db2.gz DXCDEQJSYJJGBE-CQSZACIVSA-N 1 2 283.368 2.001 40 30 CEEBLO C=CC[N@H+](Cc1cccc(F)c1)[C@@H]1CCS(=O)(=O)C1 ZINC000066560355 343716647 /nfs/dbraw/zinc/71/66/47/343716647.db2.gz DXCDEQJSYJJGBE-CQSZACIVSA-N 1 2 283.368 2.001 40 30 CEEBLO O=C1C=CC(=C2C=CC(Br)=C[NH2+]2)C=C1 ZINC000203534958 370153001 /nfs/dbraw/zinc/15/30/01/370153001.db2.gz MUYGOVBGQLSDHH-UHFFFAOYSA-N 1 2 250.095 2.331 40 30 CEEBLO [NH2+]=C(Nc1ccccc1)Nc1ccc([N+](=O)[O-])cn1 ZINC000225235777 370287064 /nfs/dbraw/zinc/28/70/64/370287064.db2.gz KEYDSYMHKXXMAK-UHFFFAOYSA-N 1 2 257.253 2.048 40 30 CEEBLO C=CCOC[C@H]1c2c(ncn2C)CC[N@H+]1Cc1ccccn1 ZINC000096260287 394679255 /nfs/dbraw/zinc/67/92/55/394679255.db2.gz MEMKHXMDRXVNBJ-INIZCTEOSA-N 1 2 298.390 2.117 40 30 CEEBLO C=CCOC[C@H]1c2c(ncn2C)CC[N@@H+]1Cc1ccccn1 ZINC000096260287 394679261 /nfs/dbraw/zinc/67/92/61/394679261.db2.gz MEMKHXMDRXVNBJ-INIZCTEOSA-N 1 2 298.390 2.117 40 30 CEEBLO CCNC(=S)N/[NH+]=C/c1ccc(N2CCCC2)c(F)c1 ZINC000033788612 343418173 /nfs/dbraw/zinc/41/81/73/343418173.db2.gz AYDFJQMJCGCJHN-LICLKQGHSA-N 1 2 294.399 2.244 40 30 CEEBLO CC1(C)[C@@H]2CC[C@@]1(C)[C@H](OC(=O)Cn1cc[nH+]c1)C2 ZINC000001756574 361220988 /nfs/dbraw/zinc/22/09/88/361220988.db2.gz LTZFOOADLRHJGF-JMSVASOKSA-O 1 2 263.361 2.060 40 30 CEEBLO C#CCOc1cccc(C[NH+]2CCN(CC(=C)C)CC2)c1 ZINC000023247818 361596692 /nfs/dbraw/zinc/59/66/92/361596692.db2.gz JMHGINIEVMWLDC-UHFFFAOYSA-N 1 2 284.403 2.392 40 30 CEEBLO COc1ccc(NC(=[NH2+])Nc2ncccc2[N+](=O)[O-])cc1 ZINC000225243401 370288219 /nfs/dbraw/zinc/28/82/19/370288219.db2.gz DSFVDMLMKHDWRS-UHFFFAOYSA-N 1 2 287.279 2.057 40 30 CEEBLO Cn1cc[nH+]c1Cn1c(C#N)cc(N)c1N1CCCCCC1 ZINC000225872564 370323441 /nfs/dbraw/zinc/32/34/41/370323441.db2.gz FZHBGXMMOGVZOC-UHFFFAOYSA-N 1 2 298.394 2.104 40 30 CEEBLO C=CC[N@H+](Cc1cccc(F)c1)[C@@]1(C)CCS(=O)(=O)C1 ZINC000575420706 400608768 /nfs/dbraw/zinc/60/87/68/400608768.db2.gz JICARQSQZZHXEC-HNNXBMFYSA-N 1 2 297.395 2.391 40 30 CEEBLO C=CC[N@@H+](Cc1cccc(F)c1)[C@@]1(C)CCS(=O)(=O)C1 ZINC000575420706 400608774 /nfs/dbraw/zinc/60/87/74/400608774.db2.gz JICARQSQZZHXEC-HNNXBMFYSA-N 1 2 297.395 2.391 40 30 CEEBLO CCCCNC(=S)N/[NH+]=C(\C)c1cccc(N)c1 ZINC000006298865 170189428 /nfs/dbraw/zinc/18/94/28/170189428.db2.gz PTMHWUPDSNTKAG-MHWRWJLKSA-N 1 2 264.398 2.257 40 30 CEEBLO N#C[C@H]1[C@H](c2ccccc2)c2ccc(O)cc2O[C@@H]1[NH3+] ZINC000027833747 343394217 /nfs/dbraw/zinc/39/42/17/343394217.db2.gz URXDGEGAJVLZDG-IMJJTQAJSA-N 1 2 266.300 2.341 40 30 CEEBLO Nc1[nH+]c2ccccc2n1N=Cc1ccccc1[N+](=O)[O-] ZINC000104196982 364685696 /nfs/dbraw/zinc/68/56/96/364685696.db2.gz OSPXUDMWPFECBL-CXUHLZMHSA-N 1 2 281.275 2.239 40 30 CEEBLO Cc1ccc(NC(=[NH2+])Nc2ncccc2[N+](=O)[O-])cc1 ZINC000225242489 370288633 /nfs/dbraw/zinc/28/86/33/370288633.db2.gz IUFDJDYLLOMZET-UHFFFAOYSA-N 1 2 271.280 2.357 40 30 CEEBLO C=CCN1CCN(C(=O)c2cccn2C)Cc2ccc[nH+]c21 ZINC000096198885 364408789 /nfs/dbraw/zinc/40/87/89/364408789.db2.gz XAVAEWSUHISBNQ-UHFFFAOYSA-N 1 2 296.374 2.069 40 30 CEEBLO Cc1nnc(SCC#N)n1-c1ccc([NH+](C)C)cc1 ZINC000004922028 170041257 /nfs/dbraw/zinc/04/12/57/170041257.db2.gz NKBDMILRLZKLMU-UHFFFAOYSA-N 1 2 273.365 2.257 40 30 CEEBLO Nc1ccc2c(n1)NCCC2=[NH+]Nc1ccc(F)cc1 ZINC000035977091 361824254 /nfs/dbraw/zinc/82/42/54/361824254.db2.gz ZQQJZMGOQYAXPT-UDWIEESQSA-N 1 2 271.299 2.435 40 30 CEEBLO Nc1ccc2c([nH+]1)NCCC2=NNc1ccc(F)cc1 ZINC000035977091 361824259 /nfs/dbraw/zinc/82/42/59/361824259.db2.gz ZQQJZMGOQYAXPT-UDWIEESQSA-N 1 2 271.299 2.435 40 30 CEEBLO C[C@@H]1C[N@H+]([C@@H]2c3ccccc3C/C2=N/O)C[C@H](C)O1 ZINC000104860855 297073058 /nfs/dbraw/zinc/07/30/58/297073058.db2.gz PTLJUPIMAYRXCX-PLTJQKTFSA-N 1 2 260.337 2.223 40 30 CEEBLO C[C@@H]1C[N@@H+]([C@@H]2c3ccccc3C/C2=N/O)C[C@H](C)O1 ZINC000104860855 297073059 /nfs/dbraw/zinc/07/30/59/297073059.db2.gz PTLJUPIMAYRXCX-PLTJQKTFSA-N 1 2 260.337 2.223 40 30 CEEBLO C[NH+](C)Cc1nc2c(o1)CN(Cc1cccc(C#N)c1)C2 ZINC000096260252 364418602 /nfs/dbraw/zinc/41/86/02/364418602.db2.gz OSTVKDBBBRJJAM-UHFFFAOYSA-N 1 2 282.347 2.124 40 30 CEEBLO CCCCCSCOCC#CC[NH+]1CCOCC1 ZINC000019419524 260146811 /nfs/dbraw/zinc/14/68/11/260146811.db2.gz CTIMEXBPVWPLGW-UHFFFAOYSA-N 1 2 271.426 2.220 40 30 CEEBLO C=CC[N@H+]1CCN(C(C)=O)C[C@H]1c1ccccc1OC ZINC000257289546 190027608 /nfs/dbraw/zinc/02/76/08/190027608.db2.gz PZCKMYOIWFFBDY-HNNXBMFYSA-N 1 2 274.364 2.086 40 30 CEEBLO C=CC[N@@H+]1CCN(C(C)=O)C[C@H]1c1ccccc1OC ZINC000257289546 190027609 /nfs/dbraw/zinc/02/76/09/190027609.db2.gz PZCKMYOIWFFBDY-HNNXBMFYSA-N 1 2 274.364 2.086 40 30 CEEBLO Cc1[nH+]cc(CO)c(C=C2C(=O)c3ccccc3C2=O)c1O ZINC000059500897 262390299 /nfs/dbraw/zinc/39/02/99/262390299.db2.gz XJSQMNWOUXGYKO-UHFFFAOYSA-N 1 2 295.294 2.051 40 30 CEEBLO CC1(C)[C@H]2CC[C@]1(C)[C@H](OC(=O)Cn1cc[nH+]c1)C2 ZINC000005024572 170057246 /nfs/dbraw/zinc/05/72/46/170057246.db2.gz LTZFOOADLRHJGF-YWPYICTPSA-O 1 2 263.361 2.060 40 30 CEEBLO CN(/[NH+]=C\c1ccccc1)c1nnnn1-c1ccccc1 ZINC000005707181 170131658 /nfs/dbraw/zinc/13/16/58/170131658.db2.gz CYOYUFJLYRRYKW-VBKFSLOCSA-N 1 2 278.319 2.133 40 30 CEEBLO C=CCN1CCN(C(=O)c2ccco2)Cc2ccc[nH+]c21 ZINC000096060956 185083082 /nfs/dbraw/zinc/08/30/82/185083082.db2.gz QDPOKKYOYNSZBY-UHFFFAOYSA-N 1 2 283.331 2.323 40 30 CEEBLO N#CC1([NH+]2CCC3(CC2)OCCO3)CCCCC1 ZINC000020178875 303144981 /nfs/dbraw/zinc/14/49/81/303144981.db2.gz KULSKDVRVUUDAS-UHFFFAOYSA-N 1 2 250.342 2.052 40 30 CEEBLO C=CCN1CCN(C(=O)c2ccncc2)Cc2ccc[nH+]c21 ZINC000096060958 185082303 /nfs/dbraw/zinc/08/23/03/185082303.db2.gz IHMDNVMNKCZKNK-UHFFFAOYSA-N 1 2 294.358 2.125 40 30 CEEBLO CCCN1CNC(Nc2nc(C)c3cccc(C)c3n2)=[NH+]C1 ZINC000020634343 171268393 /nfs/dbraw/zinc/26/83/93/171268393.db2.gz GBESFXFLJAWPQR-UHFFFAOYSA-N 1 2 298.394 2.054 40 30 CEEBLO C=CCN1CCN(C(=O)c2cccnc2)Cc2ccc[nH+]c21 ZINC000096060959 185082484 /nfs/dbraw/zinc/08/24/84/185082484.db2.gz LUIKZBDJJGMEIY-UHFFFAOYSA-N 1 2 294.358 2.125 40 30 CEEBLO C=CCO[C@@H]1CCN(c2cccc[nH+]2)[C@@H]1Cc1cnn(C)c1 ZINC000096069963 185085097 /nfs/dbraw/zinc/08/50/97/185085097.db2.gz BRXSYYSKVQCURP-HZPDHXFCSA-N 1 2 298.390 2.208 40 30 CEEBLO C=CCO[C@H]1CC[C@H]2[C@H]1OCC[N@@H+]2Cc1ccccn1 ZINC000096042020 185070892 /nfs/dbraw/zinc/07/08/92/185070892.db2.gz HNQNFSNABOBAIF-HRCADAONSA-N 1 2 274.364 2.016 40 30 CEEBLO C=CCO[C@H]1CC[C@H]2[C@H]1OCC[N@H+]2Cc1ccccn1 ZINC000096042020 185070894 /nfs/dbraw/zinc/07/08/94/185070894.db2.gz HNQNFSNABOBAIF-HRCADAONSA-N 1 2 274.364 2.016 40 30 CEEBLO Nc1ccc2c(n1)NCCC2=[NH+]Nc1ccc(F)cc1 ZINC000035977088 361825329 /nfs/dbraw/zinc/82/53/29/361825329.db2.gz ZQQJZMGOQYAXPT-NDENLUEZSA-N 1 2 271.299 2.435 40 30 CEEBLO Nc1ccc2c([nH+]1)NCCC2=NNc1ccc(F)cc1 ZINC000035977088 361825333 /nfs/dbraw/zinc/82/53/33/361825333.db2.gz ZQQJZMGOQYAXPT-NDENLUEZSA-N 1 2 271.299 2.435 40 30 CEEBLO O/N=C1/CCC[C@@H]1[NH+]1CCN(c2ccccc2F)CC1 ZINC000100964943 364552950 /nfs/dbraw/zinc/55/29/50/364552950.db2.gz WLIFAYXKRNGCJK-SUCHYCSPSA-N 1 2 277.343 2.330 40 30 CEEBLO O=C1c2ccccc2C(=O)C(n2cc[nH+]c2)=C1Cl ZINC000001671926 285019463 /nfs/dbraw/zinc/01/94/63/285019463.db2.gz FFQBRIRVEADZSE-UHFFFAOYSA-N 1 2 258.664 2.370 40 30 CEEBLO O/N=C1/[C@H]2CC[C@H](C2)[C@@H]1[NH+]1CCN(Cc2ccccc2)CC1 ZINC000100966012 230392244 /nfs/dbraw/zinc/39/22/44/230392244.db2.gz BFGGGMZJMAEXBH-GNKPLSLPSA-N 1 2 299.418 2.433 40 30 CEEBLO CCC1N=NC(=S)N1[NH+]=Cc1ccc(N(C)C)cc1 ZINC000005332676 170086664 /nfs/dbraw/zinc/08/66/64/170086664.db2.gz HGXJPXRDYLNTTH-NTEUORMPSA-N 1 2 275.381 2.077 40 30 CEEBLO C[C@H]1CCC[C@H](C)N1[NH2+][C@H]1/C(=N\O)[C@H]2CC[C@@H]1C2 ZINC000100988709 230392286 /nfs/dbraw/zinc/39/22/86/230392286.db2.gz CUUTVEXDJZAFRI-UPVAHSGCSA-N 1 2 251.374 2.383 40 30 CEEBLO