smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CO/[NH+]=C/C1=C(N2CCOCC2)/C(=C/c2ccccc2)CC1 ZINC000098001880 533117020 /nfs/dbraw/zinc/11/70/20/533117020.db2.gz TUUPCHTWVGJIHA-PQOPAYJDSA-N 1 1 298.386 3.082 40 30 CGEBMO O/N=C(/c1ccccc1)c1cc[n+](Cc2ccccc2)cc1 ZINC000006344341 170194419 /nfs/dbraw/zinc/19/44/19/170194419.db2.gz NBOGMCQNKADQPF-UHFFFAOYSA-O 1 1 289.358 3.249 40 30 CGEBMO C=CCOC[C@H]1CC[C@@H]2[C@@H](CC[N@H+]2Cc2cccs2)O1 ZINC000096056383 185077917 /nfs/dbraw/zinc/07/79/17/185077917.db2.gz FJUWDGNJHMVHCY-FVQBIDKESA-N 1 1 293.432 3.073 40 30 CGEBMO C#CC(C)(C)[N@@H+]1C[C@@H](C)[C@](O)(c2ccccc2)C[C@@H]1C ZINC000036023023 369006979 /nfs/dbraw/zinc/00/69/79/369006979.db2.gz IAAKUFFGGFOSEZ-VKJFTORMSA-N 1 1 271.404 3.016 40 30 CGEBMO Cc1cc(NN=Cc2ccccn2)c2ccccc2[nH+]1 ZINC000041127762 369176312 /nfs/dbraw/zinc/17/63/12/369176312.db2.gz IFKOPTOYSNRICD-WOJGMQOQSA-N 1 1 262.316 3.384 40 30 CGEBMO C=CC[N@@H+](Cc1ccccc1)[C@@H]1CCC[C@@]1(O)C=C ZINC000212418756 376136326 /nfs/dbraw/zinc/13/63/26/376136326.db2.gz UKGYJKYNANSDBD-SJORKVTESA-N 1 1 257.377 3.144 40 30 CGEBMO C=CC[N@@H+]1CCC[C@]12CCCN(C(=O)c1ccc(C)cc1)C2 ZINC000096214722 370208623 /nfs/dbraw/zinc/20/86/23/370208623.db2.gz NGVJQEPWXUQFJA-IBGZPJMESA-N 1 1 298.430 3.252 40 30 CGEBMO C=CCO[C@@H]1CO[C@]2(C1)CCC[N@@H+](Cc1ccsc1)C2 ZINC000096048195 185072820 /nfs/dbraw/zinc/07/28/20/185072820.db2.gz IXVCEQIXGZTTJV-HOTGVXAUSA-N 1 1 293.432 3.074 40 30 CGEBMO C=CCO[C@@H]1CO[C@@]2(C1)CCC[N@@H+](Cc1cccs1)C2 ZINC000096048185 185073663 /nfs/dbraw/zinc/07/36/63/185073663.db2.gz ZPDXWRGBFHNNDK-GOEBONIOSA-N 1 1 293.432 3.074 40 30 CGEBMO C=CC[N@@H+]1[C@H](c2ccccc2)C[C@]2(C)NC(=O)CCCC[C@H]12 ZINC000218904020 329136768 /nfs/dbraw/zinc/13/67/68/329136768.db2.gz WFKAWNAKDBAKDH-LNLFQRSKSA-N 1 1 298.430 3.437 40 30 biogenic CGEBMO N#C[C@@H]1C[N@@H+](Cc2ccccc2)C[C@@H]1c1ccccc1 ZINC000026895106 368865080 /nfs/dbraw/zinc/86/50/80/368865080.db2.gz LHKVKWYSDARUCV-QZTJIDSGSA-N 1 1 262.356 3.426 40 30 CGEBMO C[C@@H]1[C@H](c2ccccc2)[NH2+][C@H](c2ccccc2)C[C@]1(N)C#N ZINC000073335329 279127653 /nfs/dbraw/zinc/12/76/53/279127653.db2.gz HUSDDKCTLLCYKF-FDPIWHGQSA-N 1 1 291.398 3.319 40 30 CGEBMO Cc1cc(NN=Cc2cccnc2)c2ccccc2[nH+]1 ZINC000005552571 170112411 /nfs/dbraw/zinc/11/24/11/170112411.db2.gz VNHUQCSCGKYMTI-WOJGMQOQSA-N 1 1 262.316 3.384 40 30 CGEBMO CCN(CC)c1ccc(C=[NH+][N-]c2cc[nH+]cc2)cc1 ZINC000006391870 170197709 /nfs/dbraw/zinc/19/77/09/170197709.db2.gz CRVLOBSBNGIAEW-QGOAFFKASA-N 1 1 268.364 3.374 40 30 CGEBMO C[NH+](C)[C@@]12CCC[C@@H](C1)C1=C(CC(C)(C)CC1=O)O2 ZINC000068564712 522062875 /nfs/dbraw/zinc/06/28/75/522062875.db2.gz KGQZJPZLQQNUMF-MEDUHNTESA-N 1 1 263.381 3.108 40 30 CGEBMO N#Cc1ccc(Cl)cc1NC(=O)C[NH+]1CCCCCC1 ZINC000016442822 391933932 /nfs/dbraw/zinc/93/39/32/391933932.db2.gz VOTIREUHDSCLHU-UHFFFAOYSA-N 1 1 291.782 3.026 40 30 CGEBMO c1ccc2c(c1)Sc1c[nH+]ccc1N2C[C@@H]1CO1 ZINC000005010501 275070835 /nfs/dbraw/zinc/07/08/35/275070835.db2.gz NRFQFYWYKYQWNQ-SNVBAGLBSA-N 1 1 256.330 3.083 40 30 CGEBMO CC[N@@H+](Cc1ccccc1)[C@@H]1/C(=N/O)[C@H]2CC[C@@H]1C2 ZINC000016681409 276142335 /nfs/dbraw/zinc/14/23/35/276142335.db2.gz LFTHKQZHIHKPEK-WLHPEJTHSA-N 1 1 258.365 3.137 40 30 CGEBMO O/N=C1/[C@H]([N@H+]2CCC[C@H]3CCCC[C@H]32)[C@@H]2CC[C@H]1C2 ZINC000035193916 369001133 /nfs/dbraw/zinc/00/11/33/369001133.db2.gz DUVHOKXICRQEBV-QOKMNYIVSA-N 1 1 262.397 3.270 40 30 CGEBMO C=CCn1c[nH+]c(-c2ccccc2Br)c1N ZINC000100761257 370282447 /nfs/dbraw/zinc/28/24/47/370282447.db2.gz ROCXXIHTQBTOIC-UHFFFAOYSA-N 1 1 278.153 3.081 40 30 CGEBMO C=CCN1CC[N@H+](Cc2ccc(C)s2)Cc2cccnc21 ZINC000096060951 370203267 /nfs/dbraw/zinc/20/32/67/370203267.db2.gz KFJKTKJZDJWXBA-UHFFFAOYSA-N 1 1 299.443 3.460 40 30 CGEBMO CN(C)c1ccc([N+](=O)[O-])cc1C=[NH+]Nc1ccccc1 ZINC000408998818 380024620 /nfs/dbraw/zinc/02/46/20/380024620.db2.gz SHGMUOYRSWZSDQ-LFIBNONCSA-N 1 1 284.319 3.107 40 30 CGEBMO C=CC[N@@H+]1C[C@@H](C)[C@@H](OC(=O)c2ccccc2)C[C@@H]1C ZINC000005376940 170090769 /nfs/dbraw/zinc/09/07/69/170090769.db2.gz GCJXHLAUPMDQPQ-YCPHGPKFSA-N 1 1 273.376 3.128 40 30 CGEBMO Oc1ccc(/C=N/C[C@H]2CCC[N@H+]3CCCC[C@H]23)cc1 ZINC000036507572 369022249 /nfs/dbraw/zinc/02/22/49/369022249.db2.gz CQQPHVVCNFQDKX-LUHQZAGKSA-N 1 1 272.392 3.076 40 30 CGEBMO C=CC[N@@H+]1CCC[C@@]12CCCN(C(=O)c1ccccc1C)C2 ZINC000096214717 370208815 /nfs/dbraw/zinc/20/88/15/370208815.db2.gz RNOJTMHDBXARGS-LJQANCHMSA-N 1 1 298.430 3.252 40 30 CGEBMO C=CC[N@@H+]1CCC[C@@]12CCCN(C(=O)c1cccc(C)c1)C2 ZINC000096214720 256805148 /nfs/dbraw/zinc/80/51/48/256805148.db2.gz OOHNUKXEVMJVNJ-LJQANCHMSA-N 1 1 298.430 3.252 40 30 CGEBMO C=CC[N@H+]1CCC[C@@]12CCCN(C(=O)Nc1ccccc1)C2 ZINC000096214772 392246920 /nfs/dbraw/zinc/24/69/20/392246920.db2.gz OAXBTLFLFVZSRJ-GOSISDBHSA-N 1 1 299.418 3.335 40 30 CGEBMO Cc1cc(C)cc(C(=O)O/N=C2/C[C@@H](C)[N@H+](C)C[C@@H]2C)c1 ZINC000005361806 170089481 /nfs/dbraw/zinc/08/94/81/170089481.db2.gz SZODBIJMCWIIGC-AYGAQVIVSA-N 1 1 288.391 3.176 40 30 CGEBMO Oc1ccc(/C=N/C[C@@H]2CCC[N@H+]3CCCC[C@@H]23)cc1 ZINC000004482136 368547429 /nfs/dbraw/zinc/54/74/29/368547429.db2.gz CQQPHVVCNFQDKX-YQMBXKBSSA-N 1 1 272.392 3.076 40 30 CGEBMO COc1ccc(C[N@@H+]2[C@@H]3CCC[C@H]2CC(=NO)C3)cc1 ZINC000013999906 368672969 /nfs/dbraw/zinc/67/29/69/368672969.db2.gz YEIFPAICVRIARE-GASCZTMLSA-N 1 1 274.364 3.042 40 30 CGEBMO N#C[C@H]1C[N@@H+](Cc2ccccc2)C[C@H]1c1ccccc1 ZINC000033689894 368967482 /nfs/dbraw/zinc/96/74/82/368967482.db2.gz LHKVKWYSDARUCV-ROUUACIJSA-N 1 1 262.356 3.426 40 30 CGEBMO C=CC[N@@H+]1CCC[C@]12CCCN(Cc1csc(C)n1)C2 ZINC000096214849 370208226 /nfs/dbraw/zinc/20/82/26/370208226.db2.gz BINIOJOJTXIIAK-INIZCTEOSA-N 1 1 291.464 3.068 40 30 CGEBMO C=CCO[C@@H]1CO[C@@]2(C1)CCC[N@@H+](Cc1ccsc1)C2 ZINC000096048193 185072365 /nfs/dbraw/zinc/07/23/65/185072365.db2.gz IXVCEQIXGZTTJV-JKSUJKDBSA-N 1 1 293.432 3.074 40 30 CGEBMO C[C@H]1C[C@](CC#N)(Cc2ccccc2)[C@H](C)C[N@H+]1C ZINC000004006541 368525952 /nfs/dbraw/zinc/52/59/52/368525952.db2.gz RNTBUEWRNSUQKM-HLLBOEOZSA-N 1 1 256.393 3.489 40 30 CGEBMO O/N=C1\CCC=CCC[C@H]1[N@H+]1CCc2ccccc2C1 ZINC000017950678 368736238 /nfs/dbraw/zinc/73/62/38/368736238.db2.gz IDRGZRXXYGNFDO-OYQUBQDESA-N 1 1 270.376 3.374 40 30 CGEBMO Cc1cc(C)cc(C(=O)O/N=C2/C[C@@H](C)[N@H+](C)C[C@H]2C)c1 ZINC000016268979 262023119 /nfs/dbraw/zinc/02/31/19/262023119.db2.gz SZODBIJMCWIIGC-BCHHYXHLSA-N 1 1 288.391 3.176 40 30 CGEBMO c1ccc2c(c1)Sc1c[nH+]ccc1N2C[C@H]1CO1 ZINC000001635464 368425423 /nfs/dbraw/zinc/42/54/23/368425423.db2.gz NRFQFYWYKYQWNQ-JTQLQIEISA-N 1 1 256.330 3.083 40 30 CGEBMO C=CC[N@H+]1[C@@H]2CCCCC(=O)N[C@H]2C[C@H]1c1ccccc1 ZINC000095951340 185040253 /nfs/dbraw/zinc/04/02/53/185040253.db2.gz JVXJFSAVWXRRBH-BBWFWOEESA-N 1 1 284.403 3.047 40 30 CGEBMO CCOC(=O)c1ccc(NC(=[NH+]C)c2ccccc2)cc1 ZINC000017123654 368727541 /nfs/dbraw/zinc/72/75/41/368727541.db2.gz HUZVXVRQEVACQJ-UHFFFAOYSA-N 1 1 282.343 3.161 40 30 CGEBMO C=CC[N@@H+]1[C@H](c2ccccc2)C[C@@H]2C(=O)CCC[C@@H]21 ZINC000095951342 370201600 /nfs/dbraw/zinc/20/16/00/370201600.db2.gz VIDVKWNMISGMNF-JYJNAYRXSA-N 1 1 255.361 3.357 40 30 CGEBMO C=CCO[C@H]1CO[C@]2(C1)CCC[N@@H+](Cc1cccs1)C2 ZINC000096048186 185073575 /nfs/dbraw/zinc/07/35/75/185073575.db2.gz ZPDXWRGBFHNNDK-ZBFHGGJFSA-N 1 1 293.432 3.074 40 30 CGEBMO O/N=C1/[C@H]([N@H+]2CCC[C@H]3CCCC[C@@H]32)[C@@H]2CC[C@H]1C2 ZINC000035193917 391975940 /nfs/dbraw/zinc/97/59/40/391975940.db2.gz DUVHOKXICRQEBV-ZKQYQWJJSA-N 1 1 262.397 3.270 40 30 CGEBMO Cc1cc(NN=Cc2ccc(O)cc2O)c2ccccc2[nH+]1 ZINC000005006931 170054260 /nfs/dbraw/zinc/05/42/60/170054260.db2.gz GLIVMCXADCEBOE-VCHYOVAHSA-N 1 1 293.326 3.400 40 30 CGEBMO N#C[C@H]1C[N@@H+](Cc2ccccc2)C[C@@H]1c1ccccc1 ZINC000026895109 368865279 /nfs/dbraw/zinc/86/52/79/368865279.db2.gz LHKVKWYSDARUCV-ZWKOTPCHSA-N 1 1 262.356 3.426 40 30 CGEBMO C[NH+](C)[C@]12CCC[C@H](C1)C1=C(CC(C)(C)CC1=O)O2 ZINC000068564709 369745579 /nfs/dbraw/zinc/74/55/79/369745579.db2.gz KGQZJPZLQQNUMF-BZNIZROVSA-N 1 1 263.381 3.108 40 30 CGEBMO C=CCO[C@H]1CO[C@@]2(C1)CCC[N@@H+](Cc1ccsc1)C2 ZINC000096048192 185072395 /nfs/dbraw/zinc/07/23/95/185072395.db2.gz IXVCEQIXGZTTJV-HZPDHXFCSA-N 1 1 293.432 3.074 40 30 CGEBMO N#C[C@@H]1C[N@@H+](Cc2ccccc2)C[C@H]1c1ccccc1 ZINC000033689896 368968148 /nfs/dbraw/zinc/96/81/48/368968148.db2.gz LHKVKWYSDARUCV-MSOLQXFVSA-N 1 1 262.356 3.426 40 30 CGEBMO C=CC[N@@H+]1CCC[C@]12CCCN(C(=O)c1ccccc1C)C2 ZINC000096214715 392247031 /nfs/dbraw/zinc/24/70/31/392247031.db2.gz RNOJTMHDBXARGS-IBGZPJMESA-N 1 1 298.430 3.252 40 30 CGEBMO C[NH+](C)CC(=O)/C=C1\c2ccccc2COc2ccccc21 ZINC000230483985 346321495 /nfs/dbraw/zinc/32/14/95/346321495.db2.gz XOZKFRONZKUAQI-WOJGMQOQSA-N 1 1 293.366 3.141 40 30 CGEBMO CN(CCC#N)c1ccc(C=[NH+]Nc2ccccc2)cc1 ZINC000016188495 368708918 /nfs/dbraw/zinc/70/89/18/368708918.db2.gz HXTLFWUDYKQXRT-XMHGGMMESA-N 1 1 278.359 3.482 40 30 CGEBMO Cc1ccc(/C=N\N2CC[NH+](Cc3ccccc3)CC2)cc1 ZINC000019790543 368766739 /nfs/dbraw/zinc/76/67/39/368766739.db2.gz PDLFBOJFVSJZHB-HKWRFOASSA-N 1 1 293.414 3.147 40 30 CGEBMO Oc1ccc(/C=N/C[C@@H]2CCC[N@H+]3CCCC[C@H]23)cc1 ZINC000005923842 170156114 /nfs/dbraw/zinc/15/61/14/170156114.db2.gz CQQPHVVCNFQDKX-HOKSHQMQSA-N 1 1 272.392 3.076 40 30 CGEBMO C=CCO[C@H]1CO[C@@]2(C1)CCC[N@@H+](Cc1cccs1)C2 ZINC000096048184 185073011 /nfs/dbraw/zinc/07/30/11/185073011.db2.gz ZPDXWRGBFHNNDK-GDBMZVCRSA-N 1 1 293.432 3.074 40 30 CGEBMO Cc1cccc(N2CCC(/[NH+]=C/N3CCCCCC3)=N2)c1 ZINC000003196541 368496478 /nfs/dbraw/zinc/49/64/78/368496478.db2.gz QCDNKMHBMBMJQT-NBVRZTHBSA-N 1 1 284.407 3.423 40 30 CGEBMO C=CCOC[C@H]1CC[C@H]2[C@H](CC[N@H+]2Cc2ccsc2)O1 ZINC000096186679 370207266 /nfs/dbraw/zinc/20/72/66/370207266.db2.gz PIIWGSUJZQBISD-PMPSAXMXSA-N 1 1 293.432 3.073 40 30 CGEBMO Cc1ccsc1/C=N/N1CC[NH+](Cc2ccccc2)CC1 ZINC000019419351 368751618 /nfs/dbraw/zinc/75/16/18/368751618.db2.gz OOCGTGSMQPXZCW-QGOAFFKASA-N 1 1 299.443 3.208 40 30 CGEBMO O/N=C1\[C@H]([N@H+]2CC[C@@H]3CCCC[C@H]3C2)[C@@H]2CC[C@H]1C2 ZINC000100993727 230392279 /nfs/dbraw/zinc/39/22/79/230392279.db2.gz GKXBUTVDRHQGAG-RUGDNOLFSA-N 1 1 262.397 3.127 40 30 CGEBMO C=CC[N@H+]1CCC[C@]12CCCN(C(=O)c1ccsc1)C2 ZINC000096214864 370209198 /nfs/dbraw/zinc/20/91/98/370209198.db2.gz DEJFGJZZRBZAKM-INIZCTEOSA-N 1 1 290.432 3.005 40 30 CGEBMO C=CCN1CC[N@@H+](Cc2cccs2)Cc2cccnc21 ZINC000096060947 185082261 /nfs/dbraw/zinc/08/22/61/185082261.db2.gz RHYJLROZVFUQJL-UHFFFAOYSA-N 1 1 285.416 3.151 40 30 CGEBMO O/N=C1\[C@H]([N@H+]2CC[C@@H]3CCCC[C@@H]3C2)[C@@H]2CC[C@H]1C2 ZINC000100993726 230392291 /nfs/dbraw/zinc/39/22/91/230392291.db2.gz GKXBUTVDRHQGAG-CZYFUEPGSA-N 1 1 262.397 3.127 40 30 CGEBMO C[NH+](C)c1c(N)cc(C#N)n1Cc1cccc2ccccc21 ZINC000225863739 376331374 /nfs/dbraw/zinc/33/13/74/376331374.db2.gz HYBQGLYPYCTTOX-UHFFFAOYSA-N 1 1 290.370 3.209 40 30 CGEBMO C=CCOC[C@H]1CC[C@@H]2[C@@H](CC[N@H+]2Cc2ccsc2)O1 ZINC000096056385 185077859 /nfs/dbraw/zinc/07/78/59/185077859.db2.gz PIIWGSUJZQBISD-BZUAXINKSA-N 1 1 293.432 3.073 40 30 CGEBMO NC(=[NH2+])Nc1nc(-c2cc(Cl)ccc2Cl)cs1 ZINC000036057459 369006620 /nfs/dbraw/zinc/00/66/20/369006620.db2.gz GBEPOEVNDBZOFU-UHFFFAOYSA-N 1 1 287.175 3.022 40 30 CGEBMO C[C@@H]1[C@@H](c2ccccc2)[NH2+][C@H](c2ccccc2)C[C@]1(N)C#N ZINC000073335338 392213369 /nfs/dbraw/zinc/21/33/69/392213369.db2.gz HUSDDKCTLLCYKF-FCLVOEFKSA-N 1 1 291.398 3.319 40 30 CGEBMO C[C@]1(/C=N/OCc2ccccc2)CC[N@H+]2CCCC[C@H]21 ZINC000254286908 377704141 /nfs/dbraw/zinc/70/41/41/377704141.db2.gz SYMYVFOMDOHSOB-NIIBVUOVSA-N 1 1 272.392 3.454 40 30 CGEBMO C=CC[N@@H+]1C[C@@H](C)[C@@H](OC(=O)c2ccccc2)C[C@H]1C ZINC000005369914 170090187 /nfs/dbraw/zinc/09/01/87/170090187.db2.gz GCJXHLAUPMDQPQ-FMKPAKJESA-N 1 1 273.376 3.128 40 30 CGEBMO C=CC[N@@H+]1C[C@@H](C)[C@H](OC(=O)c2ccccc2)C[C@H]1C ZINC000005369970 170090230 /nfs/dbraw/zinc/09/02/30/170090230.db2.gz GCJXHLAUPMDQPQ-IIAWOOMASA-N 1 1 273.376 3.128 40 30 CGEBMO CC[N@@H+](Cc1ccccc1)[C@H]1/C(=N/O)[C@H]2CC[C@@H]1C2 ZINC000016681408 528831554 /nfs/dbraw/zinc/83/15/54/528831554.db2.gz LFTHKQZHIHKPEK-CCKWDPJVSA-N 1 1 258.365 3.137 40 30 CGEBMO C=CCCCCCCCCC(=O)N1CC[NH+](C)CC1 ZINC000031688062 368916455 /nfs/dbraw/zinc/91/64/55/368916455.db2.gz VWWITCGPQFEFEY-UHFFFAOYSA-N 1 1 266.429 3.067 40 30 CGEBMO C#CCOc1ccc(/C=C/C2=CC[N@@H+](C)CC2)cc1OCC ZINC000012154298 397604237 /nfs/dbraw/zinc/60/42/37/397604237.db2.gz YDGBJWLQRJHSLU-VOTSOKGWSA-N 1 1 297.398 3.372 40 30 CGEBMO C=CCN1CC[N@H+](Cc2ccsc2)Cc2cccnc21 ZINC000096060949 370203348 /nfs/dbraw/zinc/20/33/48/370203348.db2.gz WPUWQRGEXKVYCD-UHFFFAOYSA-N 1 1 285.416 3.151 40 30 CGEBMO C=CCN1CC[N@@H+](Cc2ccsc2)Cc2cccnc21 ZINC000096060949 370203350 /nfs/dbraw/zinc/20/33/50/370203350.db2.gz WPUWQRGEXKVYCD-UHFFFAOYSA-N 1 1 285.416 3.151 40 30 CGEBMO C=CCO[C@H]1CC[N@@H+](Cc2ccoc2)[C@H]1Cc1cccnc1 ZINC000096200530 370207284 /nfs/dbraw/zinc/20/72/84/370207284.db2.gz ACAPPZPELUNMLC-ROUUACIJSA-N 1 1 298.386 3.063 40 30 CGEBMO Cc1cc(C)cc(C(=O)O/N=C2/C[C@H](C)[N@H+](C)C[C@@H]2C)c1 ZINC000005361803 170089609 /nfs/dbraw/zinc/08/96/09/170089609.db2.gz SZODBIJMCWIIGC-IAOFPLEJSA-N 1 1 288.391 3.176 40 30 CGEBMO Cc1cc(NN=Cc2ccncc2)c2ccccc2[nH+]1 ZINC000041127760 274703112 /nfs/dbraw/zinc/70/31/12/274703112.db2.gz SPISMKBCXDUNDT-WOJGMQOQSA-N 1 1 262.316 3.384 40 30 CGEBMO C#CCOc1cccc(C[N@@H+]2CCn3cccc3[C@@H]2CC)c1 ZINC000057605216 369543861 /nfs/dbraw/zinc/54/38/61/369543861.db2.gz VIVCJTPQYXOVCZ-SFHVURJKSA-N 1 1 294.398 3.467 40 30 CGEBMO C#CCOc1cccc(C[N@H+]2CCn3cccc3[C@@H]2CC)c1 ZINC000057605216 369543866 /nfs/dbraw/zinc/54/38/66/369543866.db2.gz VIVCJTPQYXOVCZ-SFHVURJKSA-N 1 1 294.398 3.467 40 30 CGEBMO C=CC[N@@H+]1CCC[C@@]12CCCN(Cc1csc(C)n1)C2 ZINC000096214851 370209605 /nfs/dbraw/zinc/20/96/05/370209605.db2.gz BINIOJOJTXIIAK-MRXNPFEDSA-N 1 1 291.464 3.068 40 30 CGEBMO C#CC[N@H+](C)Cc1ccc2c(c1-c1ccccc1)OCO2 ZINC000039128146 275380616 /nfs/dbraw/zinc/38/06/16/275380616.db2.gz BSJPGJSBMQKNCJ-UHFFFAOYSA-N 1 1 279.339 3.147 40 30 CGEBMO C[C@H]1[C@@H](c2ccccc2)[NH2+][C@H](c2ccccc2)C[C@]1(N)C#N ZINC000073335342 392213454 /nfs/dbraw/zinc/21/34/54/392213454.db2.gz HUSDDKCTLLCYKF-QZHFEQFPSA-N 1 1 291.398 3.319 40 30 CGEBMO Cc1cc(NN=Cc2ccc(O)c(O)c2)c2ccccc2[nH+]1 ZINC000005006928 170054024 /nfs/dbraw/zinc/05/40/24/170054024.db2.gz HDGCKTWTFXCUGP-VCHYOVAHSA-N 1 1 293.326 3.400 40 30 CGEBMO C=CCO[C@@H]1CO[C@]2(C1)CCC[N@@H+](Cc1cccs1)C2 ZINC000096048187 185073363 /nfs/dbraw/zinc/07/33/63/185073363.db2.gz ZPDXWRGBFHNNDK-HOCLYGCPSA-N 1 1 293.432 3.074 40 30 CGEBMO CN(C)c1ccc(/C=[NH+]\NC(=S)Nc2ccccc2)cc1 ZINC000033285225 368961111 /nfs/dbraw/zinc/96/11/11/368961111.db2.gz HBLLYJOWYYMLSE-ATVHPVEESA-N 1 1 298.415 3.073 40 30 CGEBMO C=CC[N@@H+]1CCC[C@@]12CCCN(C(=O)c1ccc(C)cc1)C2 ZINC000096214723 370209236 /nfs/dbraw/zinc/20/92/36/370209236.db2.gz NGVJQEPWXUQFJA-LJQANCHMSA-N 1 1 298.430 3.252 40 30 CGEBMO C=CCN1C(=O)CC[C@H]2[N@H+](Cc3ccccc3)CCC[C@@]21C ZINC000219773483 393002320 /nfs/dbraw/zinc/00/23/20/393002320.db2.gz VLYPCRMWKIDXHX-MJGOQNOKSA-N 1 1 298.430 3.218 40 30 CGEBMO CN(C)c1ccc(/C=[NH+]/N(C)C(=S)c2ccccc2)cc1 ZINC000005797715 170141152 /nfs/dbraw/zinc/14/11/52/170141152.db2.gz KLHNTBIOGBJIFL-QGOAFFKASA-N 1 1 297.427 3.394 40 30 CGEBMO C=CC[N@@H+]1[C@@H](c2ccccc2)C[C@H]2NC(=O)CCCC[C@@H]21 ZINC001547139776 938150889 /nfs/dbraw/zinc/15/08/89/938150889.db2.gz JVXJFSAVWXRRBH-IXDOHACOSA-N 1 1 284.403 3.047 40 30 CGEBMO C[C@]12C[C@H](CC(C)(C)C1)[N@H+]([C@@H]1CCC/C1=N/O)C2 ZINC000100986895 370286477 /nfs/dbraw/zinc/28/64/77/370286477.db2.gz JEUFIUHDRRQWNJ-QSEAAHCXSA-N 1 1 250.386 3.270 40 30 CGEBMO C#CCOc1cccc(C[N@@H+]2CCn3cccc3[C@H]2CC)c1 ZINC000057605211 369544000 /nfs/dbraw/zinc/54/40/00/369544000.db2.gz VIVCJTPQYXOVCZ-GOSISDBHSA-N 1 1 294.398 3.467 40 30 CGEBMO C#CCOc1cccc(C[N@H+]2CCn3cccc3[C@H]2CC)c1 ZINC000057605211 369544005 /nfs/dbraw/zinc/54/40/05/369544005.db2.gz VIVCJTPQYXOVCZ-GOSISDBHSA-N 1 1 294.398 3.467 40 30 CGEBMO C=CCOC1CC2(C1)CC[NH+](Cc1csc(C)n1)CC2 ZINC000096227824 370208439 /nfs/dbraw/zinc/20/84/39/370208439.db2.gz YXFRBDIVWFXXPK-UHFFFAOYSA-N 1 1 292.448 3.399 40 30 CGEBMO CCCCCCCCCC[N@@H+](C)CCOCCO ZINC000100070483 370271214 /nfs/dbraw/zinc/27/12/14/370271214.db2.gz IAJKZMAKPSLINA-UHFFFAOYSA-N 1 1 259.434 3.068 40 30 CGEBMO C#CC(C)(C)[N@@H+]1C[C@@H](C)[C@@](O)(c2ccccc2)C[C@H]1C ZINC000038193261 275378951 /nfs/dbraw/zinc/37/89/51/275378951.db2.gz IAAKUFFGGFOSEZ-IIDMSEBBSA-N 1 1 271.404 3.016 40 30 CGEBMO O/N=C1\CCC=CCC[C@@H]1[N@H+]1CCc2ccccc2C1 ZINC000018099151 368738995 /nfs/dbraw/zinc/73/89/95/368738995.db2.gz IDRGZRXXYGNFDO-QXKAENLQSA-N 1 1 270.376 3.374 40 30 CGEBMO CO/[NH+]=C/c1csc(Nc2cccc(C)c2C)n1 ZINC000017696812 368733553 /nfs/dbraw/zinc/73/35/53/368733553.db2.gz RABKRHLUKNCNJI-VGOFMYFVSA-N 1 1 261.350 3.484 40 30 CGEBMO Cc1cc(C)cc(C(=O)O/N=C2/C[C@H](C)[N@H+](C)C[C@H]2C)c1 ZINC000016268982 262023140 /nfs/dbraw/zinc/02/31/40/262023140.db2.gz SZODBIJMCWIIGC-OFXSGMSSSA-N 1 1 288.391 3.176 40 30 CGEBMO C=CCn1c[nH+]c(-c2cccc(Br)c2)c1N ZINC000100761269 370282368 /nfs/dbraw/zinc/28/23/68/370282368.db2.gz BNLFWUVAAMHVKG-UHFFFAOYSA-N 1 1 278.153 3.081 40 30 CGEBMO C=CC(Nc1ccc(C(=O)OCC)cc1)=[NH+]C(C)(C)C ZINC000017122959 368726731 /nfs/dbraw/zinc/72/67/31/368726731.db2.gz SAGCDLOKXCAHOT-UHFFFAOYSA-N 1 1 274.364 3.467 40 30 CGEBMO Cc1cc(NN=Cc2cccnc2)c2ccccc2[nH+]1 ZINC000031760519 368917743 /nfs/dbraw/zinc/91/77/43/368917743.db2.gz VNHUQCSCGKYMTI-WQRHYEAKSA-N 1 1 262.316 3.384 40 30 CGEBMO C=CC[N@@H+]1C[C@@H](C)[C@H](OC(=O)c2ccccc2)C[C@@H]1C ZINC000005377010 170090928 /nfs/dbraw/zinc/09/09/28/170090928.db2.gz GCJXHLAUPMDQPQ-IJEWVQPXSA-N 1 1 273.376 3.128 40 30 CGEBMO Fc1cc(C=[NH+]Nc2ccccc2)ccc1N1CCOCC1 ZINC000409136489 380028153 /nfs/dbraw/zinc/02/81/53/380028153.db2.gz ZEIVMIFZDZEKDI-CPNJWEJPSA-N 1 1 299.349 3.108 40 30 CGEBMO CN(C)C(=S)[NH+]=C(Nc1ccccc1)Nc1ccccc1 ZINC000001616914 368423802 /nfs/dbraw/zinc/42/38/02/368423802.db2.gz ASMLSTFEFKCSDT-UHFFFAOYSA-N 1 1 298.415 3.413 40 30 CGEBMO C[N@H+]1CCc2c(C#N)c(Cl)nc(-c3ccccc3)c2C1 ZINC000095098104 277186848 /nfs/dbraw/zinc/18/68/48/277186848.db2.gz KRHNDMWLVPZDEJ-UHFFFAOYSA-N 1 1 283.762 3.262 40 30 CGEBMO Cc1ccsc1/C=N\N1CC[NH+](Cc2ccccc2)CC1 ZINC000013111349 368642463 /nfs/dbraw/zinc/64/24/63/368642463.db2.gz OOCGTGSMQPXZCW-AQTBWJFISA-N 1 1 299.443 3.208 40 30 CGEBMO C#CC(C)(C)[N@@H+]1C[C@@H](C)[C@@](O)(c2ccccc2)C[C@@H]1C ZINC000036023021 391975950 /nfs/dbraw/zinc/97/59/50/391975950.db2.gz IAAKUFFGGFOSEZ-RVKKMQEKSA-N 1 1 271.404 3.016 40 30 CGEBMO C[N@H+]1CCc2nc(Cl)c(C#N)c(-c3ccccc3)c2C1 ZINC000096511127 392257634 /nfs/dbraw/zinc/25/76/34/392257634.db2.gz XJNVHEZGCRWYRY-UHFFFAOYSA-N 1 1 283.762 3.262 40 30 CGEBMO C=CCN1CC[N@@H+](Cc2ccc(F)cc2)Cc2cccnc21 ZINC000096060952 370203415 /nfs/dbraw/zinc/20/34/15/370203415.db2.gz KUBYXEOMUWEYJM-UHFFFAOYSA-N 1 1 297.377 3.229 40 30 CGEBMO C=CCN1CC[N@H+](Cc2ccc(F)cc2)Cc2cccnc21 ZINC000096060952 370203416 /nfs/dbraw/zinc/20/34/16/370203416.db2.gz KUBYXEOMUWEYJM-UHFFFAOYSA-N 1 1 297.377 3.229 40 30 CGEBMO CCCCCCC[N@H+]1CCC[C@@H](OC(=O)N(C)C)C1 ZINC000104155358 370338950 /nfs/dbraw/zinc/33/89/50/370338950.db2.gz WTBZBGHEOFRDCZ-CQSZACIVSA-N 1 1 270.417 3.119 40 30 CGEBMO C[C@H]1C[C@@](CC#N)(Cc2ccccc2)[C@H](C)C[N@H+]1C ZINC000004006539 368526124 /nfs/dbraw/zinc/52/61/24/368526124.db2.gz RNTBUEWRNSUQKM-VYDXJSESSA-N 1 1 256.393 3.489 40 30 CGEBMO c1csc(/C(=[NH+]\c2ccccc2)N2CCOCC2)c1 ZINC000019376725 368749828 /nfs/dbraw/zinc/74/98/28/368749828.db2.gz WJUVZZXJOZKWTL-FOCLMDBBSA-N 1 1 272.373 3.159 40 30 CGEBMO C=CC[N@H+]1CCC[C@@]12CCCN(C(=O)c1ccsc1)C2 ZINC000096214862 370208747 /nfs/dbraw/zinc/20/87/47/370208747.db2.gz DEJFGJZZRBZAKM-MRXNPFEDSA-N 1 1 290.432 3.005 40 30 CGEBMO C[C@@]12C[C@@H](CC(C)(C)C1)[N@H+]([C@@H]1CCC/C1=N/O)C2 ZINC000100986896 370286392 /nfs/dbraw/zinc/28/63/92/370286392.db2.gz JEUFIUHDRRQWNJ-PHYAHFHTSA-N 1 1 250.386 3.270 40 30 CGEBMO O/N=C1/[C@H]([N@H+]2CCC[C@@H]3CCCC[C@H]32)[C@@H]2CC[C@H]1C2 ZINC000035193912 391975843 /nfs/dbraw/zinc/97/58/43/391975843.db2.gz DUVHOKXICRQEBV-JRUHJVJKSA-N 1 1 262.397 3.270 40 30 CGEBMO C[C@H]1[C@H](c2ccccc2)[NH2+][C@H](c2ccccc2)C[C@]1(N)C#N ZINC000073335334 392213036 /nfs/dbraw/zinc/21/30/36/392213036.db2.gz HUSDDKCTLLCYKF-FZDIXFNVSA-N 1 1 291.398 3.319 40 30 CGEBMO C=CC[N@H+]1CCC[C@]12CCCN(C(=O)Nc1ccccc1)C2 ZINC000096214773 392246837 /nfs/dbraw/zinc/24/68/37/392246837.db2.gz OAXBTLFLFVZSRJ-SFHVURJKSA-N 1 1 299.418 3.335 40 30 CGEBMO C=CCO[C@H]1CO[C@]2(C1)CCC[N@@H+](Cc1ccsc1)C2 ZINC000096048194 185072517 /nfs/dbraw/zinc/07/25/17/185072517.db2.gz IXVCEQIXGZTTJV-CVEARBPZSA-N 1 1 293.432 3.074 40 30 CGEBMO C=CC[N@@H+]1CCC[C@]12CCCN(C(=O)c1cccc(C)c1)C2 ZINC000096214719 370208730 /nfs/dbraw/zinc/20/87/30/370208730.db2.gz OOHNUKXEVMJVNJ-IBGZPJMESA-N 1 1 298.430 3.252 40 30 CGEBMO O/N=C1/[C@H]([N@H+]2CCC[C@@H]3CCCC[C@@H]32)[C@@H]2CC[C@H]1C2 ZINC000035193914 391974599 /nfs/dbraw/zinc/97/45/99/391974599.db2.gz DUVHOKXICRQEBV-QAOXUMNOSA-N 1 1 262.397 3.270 40 30 CGEBMO C#CC(C)(C)[N@@H+]1C[C@@H](C)[C@](O)(c2ccccc2)C[C@H]1C ZINC000036023022 391975793 /nfs/dbraw/zinc/97/57/93/391975793.db2.gz IAAKUFFGGFOSEZ-RKVPGOIHSA-N 1 1 271.404 3.016 40 30 CGEBMO CCCCCCCCCC[N@@H+](C[C@@H](C)O)C[C@H](C)O ZINC000100076342 370271143 /nfs/dbraw/zinc/27/11/43/370271143.db2.gz BVNRDHVWLFPWFU-IYBDPMFKSA-N 1 1 273.461 3.191 40 30 CGEBMO C=CCn1c[nH+]c(-c2ccc(Br)cc2)c1N ZINC000100761278 370283330 /nfs/dbraw/zinc/28/33/30/370283330.db2.gz RRXUAAWAWZCNHG-UHFFFAOYSA-N 1 1 278.153 3.081 40 30 CGEBMO