smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=C([O-])Cc1csc(NC(=O)C[C@H]2SC(=O)NC2=O)n1 ZINC000016899483 182062480 /nfs/dbraw/zinc/06/24/80/182062480.db2.gz FCPYLMVFSSKXPQ-RXMQYKEDSA-N -1 2 315.332 0.450 10 0 DCAELM COc1cccc(C(=O)N2CC[C@@H]3OCC[N@@H+](C)[C@H]3C2)c1O ZINC000284495855 131086727 /nfs/dbraw/zinc/08/67/27/131086727.db2.gz NGCVLLKIUXJQPO-STQMWFEESA-N -1 2 306.362 0.946 10 0 DCAELM CO[C@@H](C)c1nsc(NC[C@]2(C(=O)[O-])CCCOC2)n1 ZINC000630463630 397027534 /nfs/dbraw/zinc/02/75/34/397027534.db2.gz OGLWRMOOCGYLOB-QPUJVOFHSA-N -1 2 301.368 0.961 10 0 DCAELM COC(=O)[C@@H]1C[N@@H+](CCCNC(=O)C(F)(F)F)C[C@@H](C)O1 ZINC000091591991 658876308 /nfs/dbraw/zinc/87/63/08/658876308.db2.gz VXKONPWMARIYCN-BDAKNGLRSA-N -1 2 312.288 0.317 10 0 DCAELM Cc1cc(=O)[nH]c([C@H](C)[N@@H+]2CC[C@H](NS(C)(=O)=O)C2)n1 ZINC000192594486 396433316 /nfs/dbraw/zinc/43/33/16/396433316.db2.gz XLLIXMNOSXNHQO-UWVGGRQHSA-N -1 2 300.384 0.175 10 0 DCAELM CNC(=O)NC(=O)[C@@H](C)Sc1nc(CC(=O)[O-])cs1 ZINC000013415641 181848760 /nfs/dbraw/zinc/84/87/60/181848760.db2.gz UYNRLHVPMNHRQI-RXMQYKEDSA-N -1 2 303.365 0.706 10 0 DCAELM N=C1NC(=O)[C@H](CC(=O)Nc2ccc(O)c(C(=O)[O-])c2)S1 ZINC000016899458 182062342 /nfs/dbraw/zinc/06/23/42/182062342.db2.gz UCTDYOFGHYHBEY-QMMMGPOBSA-N -1 2 309.303 0.585 10 0 DCAELM N=C1NC(=O)C(CC(=O)Nc2ccc(O)c(C(=O)[O-])c2)S1 ZINC000016899458 182062344 /nfs/dbraw/zinc/06/23/44/182062344.db2.gz UCTDYOFGHYHBEY-QMMMGPOBSA-N -1 2 309.303 0.585 10 0 DCAELM CC(C)CC[N@H+](C)CCC(O)(P(=O)([O-])O)P(=O)([O-])O ZINC000077300678 396218125 /nfs/dbraw/zinc/21/81/25/396218125.db2.gz MLRSIOJLRIYILW-UHFFFAOYSA-N -1 2 319.231 0.356 10 0 in-vitro DCAELM CC(C)CC[N@@H+](C)CCC(O)(P(=O)([O-])O)P(=O)([O-])O ZINC000077300678 396218127 /nfs/dbraw/zinc/21/81/27/396218127.db2.gz MLRSIOJLRIYILW-UHFFFAOYSA-N -1 2 319.231 0.356 10 0 in-vitro DCAELM CC(C)CC[NH+](C)CCC(O)(P(=O)([O-])O)[P@@](=O)([O-])O ZINC000077300678 396218129 /nfs/dbraw/zinc/21/81/29/396218129.db2.gz MLRSIOJLRIYILW-UHFFFAOYSA-N -1 2 319.231 0.356 10 0 in-vitro DCAELM CC(C)CC[NH+](C)CCC(O)(P(=O)([O-])O)[P@](=O)([O-])O ZINC000077300678 396218130 /nfs/dbraw/zinc/21/81/30/396218130.db2.gz MLRSIOJLRIYILW-UHFFFAOYSA-N -1 2 319.231 0.356 10 0 in-vitro DCAELM CS(=O)(=O)c1nc(NC(=O)c2c(O)cccc2Cl)n[n-]1 ZINC000733360078 666503769 /nfs/dbraw/zinc/50/37/69/666503769.db2.gz APOXPCZIRPPOSX-UHFFFAOYSA-N -1 2 316.726 0.820 10 0 DCAELM CS(=O)(=O)c1nnc(NC(=O)c2c(O)cccc2Cl)[n-]1 ZINC000733360078 666503772 /nfs/dbraw/zinc/50/37/72/666503772.db2.gz APOXPCZIRPPOSX-UHFFFAOYSA-N -1 2 316.726 0.820 10 0 DCAELM CS(=O)(=O)c1n[n-]c(NC(=O)c2c(O)cccc2Cl)n1 ZINC000733360078 666503776 /nfs/dbraw/zinc/50/37/76/666503776.db2.gz APOXPCZIRPPOSX-UHFFFAOYSA-N -1 2 316.726 0.820 10 0 DCAELM COc1cccc(C(=O)NC[C@@H]2C[N@@H+](C3CC3)CCO2)c1O ZINC000127224922 158271442 /nfs/dbraw/zinc/27/14/42/158271442.db2.gz VYCTUEJDQTXDOL-GFCCVEGCSA-N -1 2 306.362 0.994 10 0 DCAELM Cc1cc(CS(=O)(=O)NC[C@H]2C[N@H+](C3CC3)CCO2)on1 ZINC000330132045 159144103 /nfs/dbraw/zinc/14/41/03/159144103.db2.gz LGPVHIPJNWVPPF-ZDUSSCGKSA-N -1 2 315.395 0.266 10 0 DCAELM O=C([O-])c1ccc(N2CCC3(CC2)NC(=O)C[C@H]3C(=O)[O-])[nH+]c1 ZINC000095362761 304246463 /nfs/dbraw/zinc/24/64/63/304246463.db2.gz STKNLVCUENBQMD-JTQLQIEISA-N -1 2 319.317 0.340 10 0 DCAELM [NH3+]CCCCCCCC(O)(P(=O)([O-])O)[P@](=O)([O-])O ZINC000166070077 396088617 /nfs/dbraw/zinc/08/86/17/396088617.db2.gz LEWJCGSLUNRPMZ-UHFFFAOYSA-N -1 2 305.204 0.287 10 0 DCAELM CCc1ccc(C(=O)NC[C@H](O)C[NH+]2CCOCC2)c(O)c1 ZINC000189404309 416265659 /nfs/dbraw/zinc/26/56/59/416265659.db2.gz MOZDEFLLIAMZHS-ZDUSSCGKSA-N -1 2 308.378 0.378 10 0 DCAELM Cc1cc(NC(=O)[C@@H](C)[N@@H+]2CC[C@H](N3CCOCC3)C2)on1 ZINC000173933057 416070940 /nfs/dbraw/zinc/07/09/40/416070940.db2.gz ZFICJHULVKQHDH-OLZOCXBDSA-N -1 2 308.382 0.717 10 0 DCAELM CS(=O)(=O)c1nnc(NC(=O)c2c(O)cccc2F)[n-]1 ZINC000436610837 416566432 /nfs/dbraw/zinc/56/64/32/416566432.db2.gz VJXGOAODQYWZLW-UHFFFAOYSA-N -1 2 300.271 0.305 10 0 DCAELM CS(=O)(=O)c1nc(NC(=O)c2c(O)cccc2F)n[n-]1 ZINC000436610837 416566437 /nfs/dbraw/zinc/56/64/37/416566437.db2.gz VJXGOAODQYWZLW-UHFFFAOYSA-N -1 2 300.271 0.305 10 0 DCAELM CS(=O)(=O)c1n[n-]c(NC(=O)c2c(O)cccc2F)n1 ZINC000436610837 416566441 /nfs/dbraw/zinc/56/64/41/416566441.db2.gz VJXGOAODQYWZLW-UHFFFAOYSA-N -1 2 300.271 0.305 10 0 DCAELM CNc1cc(N2CCC[C@@H]2CNC(=O)c2cn[nH]n2)nc[nH+]1 ZINC000173410806 198212389 /nfs/dbraw/zinc/21/23/89/198212389.db2.gz BGXCROJILVMWAM-SECBINFHSA-N -1 2 302.342 0.035 10 0 DCAELM O=C([O-])CNC(=O)c1c2nncn2cc(-c2ccccc2)c1O ZINC000116305741 395843329 /nfs/dbraw/zinc/84/33/29/395843329.db2.gz XIFMLUJTAXUZRU-UHFFFAOYSA-N -1 2 312.285 0.916 10 0 DCAELM Cc1cc(S(=O)(=O)NC[C@H]2C[N@@H+](C)CCO2)c(F)cc1F ZINC000175791160 396142240 /nfs/dbraw/zinc/14/22/40/396142240.db2.gz HUNGHLHXAFWCBN-JTQLQIEISA-N -1 2 320.361 0.882 10 0 DCAELM O=C(/C=C/c1cncc(O)c1)NC[C@@H]1C[N@@H+](C2CC2)CCO1 ZINC000179500353 416188159 /nfs/dbraw/zinc/18/81/59/416188159.db2.gz MXIGRHZQBDOCRC-NTHKTCTLSA-N -1 2 303.362 0.780 10 0 DCAELM COc1cccc(C(=O)N2CC[C@H]3OCC[N@@H+](C)[C@@H]3C2)c1O ZINC000284495847 131085874 /nfs/dbraw/zinc/08/58/74/131085874.db2.gz NGCVLLKIUXJQPO-CHWSQXEVSA-N -1 2 306.362 0.946 10 0 DCAELM COCC[N@@H+]1CCN(C(=O)c2cccc3n[nH]nc32)C[C@H]1C ZINC000188047322 333019129 /nfs/dbraw/zinc/01/91/29/333019129.db2.gz WKQMSXFJAWRTTJ-LLVKDONJSA-N -1 2 303.366 0.751 10 0 DCAELM COCC[N@H+]1CCN(C(=O)c2cccc3n[nH]nc32)C[C@H]1C ZINC000188047322 333019130 /nfs/dbraw/zinc/01/91/30/333019130.db2.gz WKQMSXFJAWRTTJ-LLVKDONJSA-N -1 2 303.366 0.751 10 0 DCAELM COCC[N@@H+]1CCN(C(=O)c2cccc3nn[nH]c32)C[C@H]1C ZINC000188047322 333019131 /nfs/dbraw/zinc/01/91/31/333019131.db2.gz WKQMSXFJAWRTTJ-LLVKDONJSA-N -1 2 303.366 0.751 10 0 DCAELM O=C([O-])Cc1csc(NC(=O)C[C@@H]2SC(=O)NC2=O)n1 ZINC000016899482 182062199 /nfs/dbraw/zinc/06/21/99/182062199.db2.gz FCPYLMVFSSKXPQ-YFKPBYRVSA-N -1 2 315.332 0.450 10 0 DCAELM Cc1cc(=O)[nH]c([C@@H](C)[N@@H+]2CC[C@H](NS(C)(=O)=O)C2)n1 ZINC000192594473 396433021 /nfs/dbraw/zinc/43/30/21/396433021.db2.gz XLLIXMNOSXNHQO-ZJUUUORDSA-N -1 2 300.384 0.175 10 0 DCAELM O=C(c1cc(F)cc2n[nH]nc21)N1CC[C@H]([NH+]2CCOCC2)C1 ZINC000328658206 159017714 /nfs/dbraw/zinc/01/77/14/159017714.db2.gz QPXLSHIFJGDXLV-NSHDSACASA-N -1 2 319.340 0.644 10 0 DCAELM O=C([O-])Cc1ccc(NC(=O)C[C@H]2SC(=O)NC2=O)cc1 ZINC000016899479 182062491 /nfs/dbraw/zinc/06/24/91/182062491.db2.gz UEVCHSVVKQLRKA-SECBINFHSA-N -1 2 308.315 0.994 10 0 DCAELM O=C(c1cc(F)cc2n[nH]nc21)N1CC[C@@H]([NH+]2CCOCC2)C1 ZINC000328658205 159017318 /nfs/dbraw/zinc/01/73/18/159017318.db2.gz QPXLSHIFJGDXLV-LLVKDONJSA-N -1 2 319.340 0.644 10 0 DCAELM N=C1NC(=O)C(CC(=O)Nc2nc(CC(=O)[O-])cs2)S1 ZINC000016899470 182062252 /nfs/dbraw/zinc/06/22/52/182062252.db2.gz QGWKNRGLYSBGNV-YFKPBYRVSA-N -1 2 314.348 0.265 10 0 DCAELM N=C1NC(=O)[C@H](CC(=O)Nc2nc(CC(=O)[O-])cs2)S1 ZINC000016899470 182062254 /nfs/dbraw/zinc/06/22/54/182062254.db2.gz QGWKNRGLYSBGNV-YFKPBYRVSA-N -1 2 314.348 0.265 10 0 DCAELM O=C([O-])c1nn(-c2ccc(Br)cc2)c(=O)[nH]c1=O ZINC000005531032 304284463 /nfs/dbraw/zinc/28/44/63/304284463.db2.gz DQWNVGMZGZVEIX-UHFFFAOYSA-N -1 2 312.079 0.382 10 0 DCAELM Cn1cc[nH+]c1[C@H]1CN(C(=O)c2cncc(O)c2)CCN1C ZINC000275529275 130330222 /nfs/dbraw/zinc/33/02/22/130330222.db2.gz DNDFZRQNPNNFLA-CYBMUJFWSA-N -1 2 301.350 0.650 10 0 DCAELM O=C([O-])c1nn(-c2cccc(Br)c2)c(=O)[nH]c1=O ZINC000095884003 415562354 /nfs/dbraw/zinc/56/23/54/415562354.db2.gz ZFGFEXSCGRWCRH-UHFFFAOYSA-N -1 2 312.079 0.382 10 0 DCAELM C[N@@H+]1CCN(Cc2ccccc2)[C@H](CNC(=O)c2cn[nH]n2)C1 ZINC000620724368 417270385 /nfs/dbraw/zinc/27/03/85/417270385.db2.gz LABGBGOTRBDUEE-CQSZACIVSA-N -1 2 314.393 0.351 10 0 DCAELM C[N@H+]1CCN(Cc2ccccc2)[C@H](CNC(=O)c2cn[nH]n2)C1 ZINC000620724368 417270391 /nfs/dbraw/zinc/27/03/91/417270391.db2.gz LABGBGOTRBDUEE-CQSZACIVSA-N -1 2 314.393 0.351 10 0 DCAELM C[N@@H+]1CCN(Cc2ccccc2)[C@H](CNC(=O)c2cnn[nH]2)C1 ZINC000620724368 417270399 /nfs/dbraw/zinc/27/03/99/417270399.db2.gz LABGBGOTRBDUEE-CQSZACIVSA-N -1 2 314.393 0.351 10 0 DCAELM O=C(Nc1ccn(CC[NH+]2CCOCC2)n1)c1cccc(O)c1 ZINC000357354798 416066577 /nfs/dbraw/zinc/06/65/77/416066577.db2.gz MMQHABQWWMCNSU-UHFFFAOYSA-N -1 2 316.361 1.173 10 0 DCAELM O=C([O-])c1cc(S(=O)(=O)Nc2nncs2)ccc1O ZINC000021503290 182275819 /nfs/dbraw/zinc/27/58/19/182275819.db2.gz FOMPMZNBMLVOQA-UHFFFAOYSA-N -1 2 301.305 0.743 10 0 DCAELM O=C(/C=C/c1cncc(O)c1)NC[C@H]1C[N@@H+](C2CC2)CCO1 ZINC000179500369 416189691 /nfs/dbraw/zinc/18/96/91/416189691.db2.gz MXIGRHZQBDOCRC-AWXVTKJVSA-N -1 2 303.362 0.780 10 0 DCAELM C[C@H](O)C[N@@H+]1CCN(C(=O)c2cccc3n[nH]nc32)C[C@H]1C ZINC000248416907 287096910 /nfs/dbraw/zinc/09/69/10/287096910.db2.gz QITQNSYTGWFPHH-MNOVXSKESA-N -1 2 303.366 0.485 10 0 DCAELM CS(=O)(=O)c1nnc(NC(=O)c2ccc(O)c(Cl)c2)[n-]1 ZINC000436623368 416566398 /nfs/dbraw/zinc/56/63/98/416566398.db2.gz IESPSKHENWZMAE-UHFFFAOYSA-N -1 2 316.726 0.820 10 0 DCAELM CS(=O)(=O)c1nc(NC(=O)c2ccc(O)c(Cl)c2)n[n-]1 ZINC000436623368 416566402 /nfs/dbraw/zinc/56/64/02/416566402.db2.gz IESPSKHENWZMAE-UHFFFAOYSA-N -1 2 316.726 0.820 10 0 DCAELM CS(=O)(=O)c1n[n-]c(NC(=O)c2ccc(O)c(Cl)c2)n1 ZINC000436623368 416566403 /nfs/dbraw/zinc/56/64/03/416566403.db2.gz IESPSKHENWZMAE-UHFFFAOYSA-N -1 2 316.726 0.820 10 0 DCAELM O=C([O-])Cc1ccc(NC(=O)C[C@@H]2SC(=O)NC2=O)cc1 ZINC000016899478 182062195 /nfs/dbraw/zinc/06/21/95/182062195.db2.gz UEVCHSVVKQLRKA-VIFPVBQESA-N -1 2 308.315 0.994 10 0 DCAELM CS(=O)(=O)c1nnc(NC(=O)c2ccc(F)cc2O)[n-]1 ZINC000441809974 416681357 /nfs/dbraw/zinc/68/13/57/416681357.db2.gz AIYJQOBZGZUSDH-UHFFFAOYSA-N -1 2 300.271 0.305 10 0 DCAELM CS(=O)(=O)c1nc(NC(=O)c2ccc(F)cc2O)n[n-]1 ZINC000441809974 416681361 /nfs/dbraw/zinc/68/13/61/416681361.db2.gz AIYJQOBZGZUSDH-UHFFFAOYSA-N -1 2 300.271 0.305 10 0 DCAELM CS(=O)(=O)c1n[n-]c(NC(=O)c2ccc(F)cc2O)n1 ZINC000441809974 416681364 /nfs/dbraw/zinc/68/13/64/416681364.db2.gz AIYJQOBZGZUSDH-UHFFFAOYSA-N -1 2 300.271 0.305 10 0 DCAELM COC(=O)[C@H]1C[C@@H](OC)C[N@H+]1CCCNC(=O)C(F)(F)F ZINC000180648177 416199252 /nfs/dbraw/zinc/19/92/52/416199252.db2.gz QNXHDKFZKIOSRN-RKDXNWHRSA-N -1 2 312.288 0.317 10 0 DCAELM C[N@@H+]1CCO[C@H]2CCN(C(=O)c3cc(F)cc4n[nH]nc43)C[C@@H]21 ZINC000329206644 159073198 /nfs/dbraw/zinc/07/31/98/159073198.db2.gz XLMYXWJTRSANKT-STQMWFEESA-N -1 2 319.340 0.642 10 0 DCAELM C[N@H+]1CCO[C@H]2CCN(C(=O)c3cc(F)cc4n[nH]nc43)C[C@@H]21 ZINC000329206644 159073201 /nfs/dbraw/zinc/07/32/01/159073201.db2.gz XLMYXWJTRSANKT-STQMWFEESA-N -1 2 319.340 0.642 10 0 DCAELM COC(=O)[C@@H]1C[C@H](OC)C[N@H+]1CCCNC(=O)C(F)(F)F ZINC000180648241 416199486 /nfs/dbraw/zinc/19/94/86/416199486.db2.gz QNXHDKFZKIOSRN-IUCAKERBSA-N -1 2 312.288 0.317 10 0 DCAELM Nc1nc(=O)c2c([nH]1)NCC(CNc1ccc(C(=O)[O-])cc1)=N2 ZINC000003869369 181051139 /nfs/dbraw/zinc/05/11/39/181051139.db2.gz WBFYVDCHGVNRBH-UHFFFAOYSA-N -1 2 314.305 0.660 10 0 endogenous,in-man DCAELM COc1ccc(O)c(C(=O)NC[C@H]2C[N@H+](C3CC3)CCO2)c1 ZINC000127205753 158271010 /nfs/dbraw/zinc/27/10/10/158271010.db2.gz RJIMNSCKTNHTEK-ZDUSSCGKSA-N -1 2 306.362 0.994 10 0 DCAELM COCC[N@H+](C)CCNC(=O)c1c[n-]c2[nH+]c(C)ccc2c1=O ZINC000171128261 396108131 /nfs/dbraw/zinc/10/81/31/396108131.db2.gz VZBRMOGFISAXOL-UHFFFAOYSA-N -1 2 318.377 0.952 10 0 DCAELM COCC[N@@H+](C)CCNC(=O)c1c[n-]c2[nH+]c(C)ccc2c1=O ZINC000171128261 396108133 /nfs/dbraw/zinc/10/81/33/396108133.db2.gz VZBRMOGFISAXOL-UHFFFAOYSA-N -1 2 318.377 0.952 10 0 DCAELM COC(=O)[C@@H]1C[C@@H](OC)C[N@H+]1CCCNC(=O)C(F)(F)F ZINC000180648215 416200061 /nfs/dbraw/zinc/20/00/61/416200061.db2.gz QNXHDKFZKIOSRN-BDAKNGLRSA-N -1 2 312.288 0.317 10 0 DCAELM Cc1c(C(=O)[O-])sc2ncn(CC(=O)NC(C)C)c(=O)c12 ZINC000013417649 181848830 /nfs/dbraw/zinc/84/88/30/181848830.db2.gz BEMOYXMQBROJSG-UHFFFAOYSA-N -1 2 309.347 0.989 10 0 DCAELM CCc1cc(=O)[nH]c(C[N@@H+]2C[C@H](C)[C@H](N3CCOCC3)C2)n1 ZINC000122023263 415820972 /nfs/dbraw/zinc/82/09/72/415820972.db2.gz OQAPFFUCJQUCTL-GXTWGEPZSA-N -1 2 306.410 0.897 10 0 DCAELM COC(=O)[C@H]1C[C@H](OC)C[N@H+]1CCCNC(=O)C(F)(F)F ZINC000180648194 416200097 /nfs/dbraw/zinc/20/00/97/416200097.db2.gz QNXHDKFZKIOSRN-DTWKUNHWSA-N -1 2 312.288 0.317 10 0 DCAELM Cc1cc(S(=O)(=O)NC[C@@H]2C[N@@H+](C)CCO2)c(F)cc1F ZINC000175791143 396142483 /nfs/dbraw/zinc/14/24/83/396142483.db2.gz HUNGHLHXAFWCBN-SNVBAGLBSA-N -1 2 320.361 0.882 10 0 DCAELM CO[C@H](C)c1nsc(NC[C@]2(C(=O)[O-])CCCOC2)n1 ZINC000630463628 397027069 /nfs/dbraw/zinc/02/70/69/397027069.db2.gz OGLWRMOOCGYLOB-PRHODGIISA-N -1 2 301.368 0.961 10 0 DCAELM N=C1NC(=O)[C@@H](CC(=O)Nc2ccc(O)c(C(=O)[O-])c2)S1 ZINC000016899459 182062436 /nfs/dbraw/zinc/06/24/36/182062436.db2.gz UCTDYOFGHYHBEY-MRVPVSSYSA-N -1 2 309.303 0.585 10 0 DCAELM N=C1NC(=O)C(CC(=O)Nc2ccc(O)c(C(=O)[O-])c2)S1 ZINC000016899459 182062438 /nfs/dbraw/zinc/06/24/38/182062438.db2.gz UCTDYOFGHYHBEY-MRVPVSSYSA-N -1 2 309.303 0.585 10 0 DCAELM COc1cccc(C(=O)NC[C@H]2C[N@@H+](C3CC3)CCO2)c1O ZINC000127225122 158271088 /nfs/dbraw/zinc/27/10/88/158271088.db2.gz VYCTUEJDQTXDOL-LBPRGKRZSA-N -1 2 306.362 0.994 10 0 DCAELM Cc1cc(CS(=O)(=O)NC[C@@H]2C[N@H+](C3CC3)CCO2)on1 ZINC000330132041 159144162 /nfs/dbraw/zinc/14/41/62/159144162.db2.gz LGPVHIPJNWVPPF-CYBMUJFWSA-N -1 2 315.395 0.266 10 0 DCAELM CS(=O)(=O)c1nnc(NC(=O)c2cc(Cl)ccc2O)[n-]1 ZINC000436943099 416577595 /nfs/dbraw/zinc/57/75/95/416577595.db2.gz YLMIWSINZBTXHD-UHFFFAOYSA-N -1 2 316.726 0.820 10 0 DCAELM CS(=O)(=O)c1nc(NC(=O)c2cc(Cl)ccc2O)n[n-]1 ZINC000436943099 416577602 /nfs/dbraw/zinc/57/76/02/416577602.db2.gz YLMIWSINZBTXHD-UHFFFAOYSA-N -1 2 316.726 0.820 10 0 DCAELM CS(=O)(=O)c1n[n-]c(NC(=O)c2cc(Cl)ccc2O)n1 ZINC000436943099 416577607 /nfs/dbraw/zinc/57/76/07/416577607.db2.gz YLMIWSINZBTXHD-UHFFFAOYSA-N -1 2 316.726 0.820 10 0 DCAELM C[N@@H+]1CCO[C@H]2CCN(C(=O)c3cc(F)cc4n[nH]nc43)C[C@H]21 ZINC000329206640 159073044 /nfs/dbraw/zinc/07/30/44/159073044.db2.gz XLMYXWJTRSANKT-OLZOCXBDSA-N -1 2 319.340 0.642 10 0 DCAELM C[N@H+]1CCO[C@H]2CCN(C(=O)c3cc(F)cc4n[nH]nc43)C[C@H]21 ZINC000329206640 159073047 /nfs/dbraw/zinc/07/30/47/159073047.db2.gz XLMYXWJTRSANKT-OLZOCXBDSA-N -1 2 319.340 0.642 10 0 DCAELM CO[C@@H](C)c1nsc(NC[C@@]2(C(=O)[O-])CCCOC2)n1 ZINC000630463632 397027032 /nfs/dbraw/zinc/02/70/32/397027032.db2.gz OGLWRMOOCGYLOB-UFBFGSQYSA-N -1 2 301.368 0.961 10 0 DCAELM C[N@@H+]1CCO[C@@H]2CCN(C(=O)c3cc(F)cc4n[nH]nc43)C[C@@H]21 ZINC000329206642 159072919 /nfs/dbraw/zinc/07/29/19/159072919.db2.gz XLMYXWJTRSANKT-QWHCGFSZSA-N -1 2 319.340 0.642 10 0 DCAELM C[N@H+]1CCO[C@@H]2CCN(C(=O)c3cc(F)cc4n[nH]nc43)C[C@@H]21 ZINC000329206642 159072922 /nfs/dbraw/zinc/07/29/22/159072922.db2.gz XLMYXWJTRSANKT-QWHCGFSZSA-N -1 2 319.340 0.642 10 0 DCAELM CNc1cc(N2CCC[C@H]2CNC(=O)c2cn[nH]n2)nc[nH+]1 ZINC000173410822 198212570 /nfs/dbraw/zinc/21/25/70/198212570.db2.gz BGXCROJILVMWAM-VIFPVBQESA-N -1 2 302.342 0.035 10 0 DCAELM N=C1NC(=O)[C@H](CC(=O)Nc2ccc(C(=O)[O-])c(O)c2)S1 ZINC000016899460 182062330 /nfs/dbraw/zinc/06/23/30/182062330.db2.gz LSWHTARDOZOBAH-QMMMGPOBSA-N -1 2 309.303 0.585 10 0 DCAELM N=C1NC(=O)C(CC(=O)Nc2ccc(C(=O)[O-])c(O)c2)S1 ZINC000016899460 182062332 /nfs/dbraw/zinc/06/23/32/182062332.db2.gz LSWHTARDOZOBAH-QMMMGPOBSA-N -1 2 309.303 0.585 10 0 DCAELM O=C([O-])c1ccc(N2CCC3(CC2)NC(=O)C[C@@H]3C(=O)[O-])[nH+]c1 ZINC000095362762 304246483 /nfs/dbraw/zinc/24/64/83/304246483.db2.gz STKNLVCUENBQMD-SNVBAGLBSA-N -1 2 319.317 0.340 10 0 DCAELM CS(=O)(=O)c1nnc(NC(=O)c2ccc(Cl)cc2O)[n-]1 ZINC000436624389 416565562 /nfs/dbraw/zinc/56/55/62/416565562.db2.gz LGMSRKFPZLAJPJ-UHFFFAOYSA-N -1 2 316.726 0.820 10 0 DCAELM CS(=O)(=O)c1nc(NC(=O)c2ccc(Cl)cc2O)n[n-]1 ZINC000436624389 416565566 /nfs/dbraw/zinc/56/55/66/416565566.db2.gz LGMSRKFPZLAJPJ-UHFFFAOYSA-N -1 2 316.726 0.820 10 0 DCAELM CS(=O)(=O)c1n[n-]c(NC(=O)c2ccc(Cl)cc2O)n1 ZINC000436624389 416565569 /nfs/dbraw/zinc/56/55/69/416565569.db2.gz LGMSRKFPZLAJPJ-UHFFFAOYSA-N -1 2 316.726 0.820 10 0 DCAELM Nc1ncnc2c1ncn2[C@H]1CC[C@@H](CO[P@@](=O)([O-])O)O1 ZINC000001610956 395681039 /nfs/dbraw/zinc/68/10/39/395681039.db2.gz PUSXDQXVJDGIBK-NKWVEPMBSA-N -1 2 315.226 0.195 10 0 in-vitro DCAELM Nc1ncnc2c1ncn2[C@H]1CC[C@@H](CO[P@](=O)([O-])O)O1 ZINC000001610956 395681040 /nfs/dbraw/zinc/68/10/40/395681040.db2.gz PUSXDQXVJDGIBK-NKWVEPMBSA-N -1 2 315.226 0.195 10 0 in-vitro DCAELM Cn1ncc(NS(=O)(=O)c2c(Cl)cnn2C)c1C(=O)[O-] ZINC000575927992 417563726 /nfs/dbraw/zinc/56/37/26/417563726.db2.gz AOKCXMYSZMAXBQ-UHFFFAOYSA-N -1 2 319.730 0.306 10 0 DCAELM C[C@H](O)C[N@@H+]1CCN(C(=O)c2cccc3n[nH]nc32)C[C@@H]1C ZINC000248416908 287096837 /nfs/dbraw/zinc/09/68/37/287096837.db2.gz QITQNSYTGWFPHH-QWRGUYRKSA-N -1 2 303.366 0.485 10 0 DCAELM CS(=O)(=O)c1nnc(NC(=O)c2cc(F)c(O)c(F)c2)[n-]1 ZINC000436531309 416564517 /nfs/dbraw/zinc/56/45/17/416564517.db2.gz PIAZKWGJYSMDKP-UHFFFAOYSA-N -1 2 318.261 0.444 10 0 DCAELM CS(=O)(=O)c1nc(NC(=O)c2cc(F)c(O)c(F)c2)n[n-]1 ZINC000436531309 416564519 /nfs/dbraw/zinc/56/45/19/416564519.db2.gz PIAZKWGJYSMDKP-UHFFFAOYSA-N -1 2 318.261 0.444 10 0 DCAELM CS(=O)(=O)c1n[n-]c(NC(=O)c2cc(F)c(O)c(F)c2)n1 ZINC000436531309 416564524 /nfs/dbraw/zinc/56/45/24/416564524.db2.gz PIAZKWGJYSMDKP-UHFFFAOYSA-N -1 2 318.261 0.444 10 0 DCAELM N=C1NC(=O)[C@@H](CC(=O)Nc2ccc(C(=O)[O-])c(O)c2)S1 ZINC000016899461 182062338 /nfs/dbraw/zinc/06/23/38/182062338.db2.gz LSWHTARDOZOBAH-MRVPVSSYSA-N -1 2 309.303 0.585 10 0 DCAELM N=C1NC(=O)C(CC(=O)Nc2ccc(C(=O)[O-])c(O)c2)S1 ZINC000016899461 182062340 /nfs/dbraw/zinc/06/23/40/182062340.db2.gz LSWHTARDOZOBAH-MRVPVSSYSA-N -1 2 309.303 0.585 10 0 DCAELM COC(=O)[C@H](Cc1ccc(O[P@@](=O)([O-])O)cc1)NC(C)=O ZINC000034466343 395718317 /nfs/dbraw/zinc/71/83/17/395718317.db2.gz VXTIDIHWMUERNG-NSHDSACASA-N -1 2 317.234 0.378 10 0 DCAELM COC(=O)[C@H](Cc1ccc(O[P@](=O)([O-])O)cc1)NC(C)=O ZINC000034466343 395718318 /nfs/dbraw/zinc/71/83/18/395718318.db2.gz VXTIDIHWMUERNG-NSHDSACASA-N -1 2 317.234 0.378 10 0 DCAELM COc1cccc(C(=O)N2CC[C@H]3OCC[N@@H+](C)[C@H]3C2)c1O ZINC000284495853 131085927 /nfs/dbraw/zinc/08/59/27/131085927.db2.gz NGCVLLKIUXJQPO-QWHCGFSZSA-N -1 2 306.362 0.946 10 0 DCAELM COc1cccc(C(=O)N2CC[C@@H]3OCC[N@@H+](C)[C@@H]3C2)c1O ZINC000284495850 131086330 /nfs/dbraw/zinc/08/63/30/131086330.db2.gz NGCVLLKIUXJQPO-OLZOCXBDSA-N -1 2 306.362 0.946 10 0 DCAELM CO[C@H](C)c1nsc(NC[C@@]2(C(=O)[O-])CCCOC2)n1 ZINC000630463626 397026958 /nfs/dbraw/zinc/02/69/58/397026958.db2.gz OGLWRMOOCGYLOB-PELKAZGASA-N -1 2 301.368 0.961 10 0 DCAELM COc1ccc(O)c(C(=O)NC[C@@H]2C[N@H+](C3CC3)CCO2)c1 ZINC000127205515 158271890 /nfs/dbraw/zinc/27/18/90/158271890.db2.gz RJIMNSCKTNHTEK-CYBMUJFWSA-N -1 2 306.362 0.994 10 0 DCAELM C[N@@H+]1CCO[C@@H]2CCN(C(=O)c3cc(F)cc4n[nH]nc43)C[C@H]21 ZINC000329206631 159073642 /nfs/dbraw/zinc/07/36/42/159073642.db2.gz XLMYXWJTRSANKT-CHWSQXEVSA-N -1 2 319.340 0.642 10 0 DCAELM C[N@H+]1CCO[C@@H]2CCN(C(=O)c3cc(F)cc4n[nH]nc43)C[C@H]21 ZINC000329206631 159073643 /nfs/dbraw/zinc/07/36/43/159073643.db2.gz XLMYXWJTRSANKT-CHWSQXEVSA-N -1 2 319.340 0.642 10 0 DCAELM CCC[C@H](NC(=O)c1cc(C)c2c(=O)[nH]c(=O)nc-2[nH]1)C(=O)[O-] ZINC000262374445 396131708 /nfs/dbraw/zinc/13/17/08/396131708.db2.gz MRUUOURZWPKNDA-ZETCQYMHSA-N -1 2 320.305 0.728 10 0 DCAELM CCNC(=O)NC(=O)CSc1nc(CC(=O)[O-])cs1 ZINC000013415613 181848785 /nfs/dbraw/zinc/84/87/85/181848785.db2.gz BTYYDUKHRSUWPI-UHFFFAOYSA-N -1 2 303.365 0.708 10 0 DCAELM N=C1NC(=O)C(CC(=O)Nc2nc(CC(=O)[O-])cs2)S1 ZINC000016899471 182062518 /nfs/dbraw/zinc/06/25/18/182062518.db2.gz QGWKNRGLYSBGNV-RXMQYKEDSA-N -1 2 314.348 0.265 10 0 DCAELM N=C1NC(=O)[C@@H](CC(=O)Nc2nc(CC(=O)[O-])cs2)S1 ZINC000016899471 182062519 /nfs/dbraw/zinc/06/25/19/182062519.db2.gz QGWKNRGLYSBGNV-RXMQYKEDSA-N -1 2 314.348 0.265 10 0 DCAELM Cn1cc[nH+]c1[C@@H]1CN(C(=O)c2cncc(O)c2)CCN1C ZINC000275529277 130330599 /nfs/dbraw/zinc/33/05/99/130330599.db2.gz DNDFZRQNPNNFLA-ZDUSSCGKSA-N -1 2 301.350 0.650 10 0 DCAELM C[N@@H+]1CCN(Cc2ccccc2)[C@@H](CNC(=O)c2cn[nH]n2)C1 ZINC000620724367 417269237 /nfs/dbraw/zinc/26/92/37/417269237.db2.gz LABGBGOTRBDUEE-AWEZNQCLSA-N -1 2 314.393 0.351 10 0 DCAELM C[N@H+]1CCN(Cc2ccccc2)[C@@H](CNC(=O)c2cn[nH]n2)C1 ZINC000620724367 417269247 /nfs/dbraw/zinc/26/92/47/417269247.db2.gz LABGBGOTRBDUEE-AWEZNQCLSA-N -1 2 314.393 0.351 10 0 DCAELM C[N@@H+]1CCN(Cc2ccccc2)[C@@H](CNC(=O)c2cnn[nH]2)C1 ZINC000620724367 417269255 /nfs/dbraw/zinc/26/92/55/417269255.db2.gz LABGBGOTRBDUEE-AWEZNQCLSA-N -1 2 314.393 0.351 10 0 DCAELM