smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1nc(N[C@H](C)CN(C)C(=O)c2cnc[nH]c2=O)cc[nH+]1 ZINC001120252748 766948305 /nfs/dbraw/zinc/94/83/05/766948305.db2.gz NKULMGDWMBVVNL-SECBINFHSA-N -1 2 302.338 0.853 20 0 DCADLM O=C([O-])CC[C@@H](O)C(=O)Oc1[nH]c(=O)nc2cccc(F)c21 ZINC001231072948 769165414 /nfs/dbraw/zinc/16/54/14/769165414.db2.gz DLANJTZHSPJKAU-MRVPVSSYSA-N -1 2 310.237 0.606 20 0 DCADLM O=C(Nc1[nH]c(=O)nc2[nH]c(=O)[nH]c21)c1c([O-])ccc(F)c1F ZINC001192786252 772958644 /nfs/dbraw/zinc/95/86/44/772958644.db2.gz MOIDYQOTZFMIRV-UHFFFAOYSA-N -1 2 323.215 0.952 20 0 DCADLM C[C@H](c1nnnn1-c1ccccc1)[N@@H+]1CC[C@@H](c2nn[nH]n2)C1 ZINC001197298012 773727243 /nfs/dbraw/zinc/72/72/43/773727243.db2.gz SRHYPYCBBHIBQV-GHMZBOCLSA-N -1 2 311.353 0.726 20 0 DCADLM Cc1cc(COC(=O)[C@@H](CC(=O)[O-])[C@H](O)C(=O)[O-])cc(C)[nH+]1 ZINC001223426107 775489884 /nfs/dbraw/zinc/48/98/84/775489884.db2.gz YUPMWVDKXKJNQB-JQWIXIFHSA-N -1 2 311.290 0.278 20 0 DCADLM COc1cnc([C@@H]2CCCN2C(=O)CCc2cnn[nH]2)[nH]c1=O ZINC001413770781 943678149 /nfs/dbraw/zinc/67/81/49/943678149.db2.gz UQOUWXQJSUBHHW-JTQLQIEISA-N -1 2 318.337 0.605 20 0 DCADLM COC[C@H](NS(=O)(=O)c1onc(C2CC2)c1Cl)C(=O)[O-] ZINC001599178080 996891551 /nfs/dbraw/zinc/89/15/51/996891551.db2.gz JEULWEWMSDTXFV-LURJTMIESA-N -1 2 324.742 0.583 20 0 DCADLM O=C([O-])[C@H]1COCCN1C(=O)c1cc(F)c(F)c(O)c1F ZINC000088374638 545712404 /nfs/dbraw/zinc/71/24/04/545712404.db2.gz IPYZHFROUSWOGU-SSDOTTSWSA-N -1 2 305.208 0.735 20 0 DCADLM Cc1oc(C(=O)[O-])cc1S(=O)(=O)NCCNC(=O)C(C)C ZINC000273722807 211006213 /nfs/dbraw/zinc/00/62/13/211006213.db2.gz QRPDJEQZNYREIL-UHFFFAOYSA-N -1 2 318.351 0.337 20 0 DCADLM C[C@@H](C[NH+]1CCN(c2ccccn2)CC1)NC(=O)c1cn[nH]n1 ZINC000265511234 396323203 /nfs/dbraw/zinc/32/32/03/396323203.db2.gz ZUAPXWZASVMVKB-LBPRGKRZSA-N -1 2 315.381 0.140 20 0 DCADLM C[C@@H](C[NH+]1CCN(c2ccccn2)CC1)NC(=O)c1cnn[nH]1 ZINC000265511234 396323206 /nfs/dbraw/zinc/32/32/06/396323206.db2.gz ZUAPXWZASVMVKB-LBPRGKRZSA-N -1 2 315.381 0.140 20 0 DCADLM CCOCC[NH+]1CCN(C(=O)c2cccc3n[nH]nc32)CC1 ZINC000187858332 396375378 /nfs/dbraw/zinc/37/53/78/396375378.db2.gz AIFALFFHIJFGSZ-UHFFFAOYSA-N -1 2 303.366 0.752 20 0 DCADLM CCOCC[NH+]1CCN(C(=O)c2cccc3nn[nH]c32)CC1 ZINC000187858332 396375380 /nfs/dbraw/zinc/37/53/80/396375380.db2.gz AIFALFFHIJFGSZ-UHFFFAOYSA-N -1 2 303.366 0.752 20 0 DCADLM CC[C@@H](NC(=O)c1cc(C)c2c(=O)[nH]c(=O)nc-2[nH]1)C(=O)[O-] ZINC000519622431 396521547 /nfs/dbraw/zinc/52/15/47/396521547.db2.gz JTSSSCRSDLFGQA-ZCFIWIBFSA-N -1 2 306.278 0.337 20 0 DCADLM CC(C)C[C@H](CNS(=O)(=O)NCC(F)(F)F)C(=O)[O-] ZINC000126634436 158266890 /nfs/dbraw/zinc/26/68/90/158266890.db2.gz VSHJKGVVHVUARB-SSDOTTSWSA-N -1 2 306.306 0.720 20 0 DCADLM O=C1NC(=O)N2CC[N@H+](Cc3ncnn3-c3ccccc3)C[C@H]12 ZINC000328844031 159033962 /nfs/dbraw/zinc/03/39/62/159033962.db2.gz VBBCCOIWSZIIQA-GFCCVEGCSA-N -1 2 312.333 0.844 20 0 DCADLM CCc1ccc(O)c(C(=O)NCCC[N@H+]2CCNC(=O)C2)c1 ZINC000344668407 415967578 /nfs/dbraw/zinc/96/75/78/415967578.db2.gz ANUFWOCMTPXTPU-UHFFFAOYSA-N -1 2 305.378 0.506 20 0 DCADLM O=C(NC[C@H]1C[N@@H+](Cc2ccccc2)CCO1)c1cnn[nH]1 ZINC000298929180 416039714 /nfs/dbraw/zinc/03/97/14/416039714.db2.gz KLLYCDNQLSZYFS-ZDUSSCGKSA-N -1 2 301.350 0.436 20 0 DCADLM C[C@H](NC(=O)c1nnc[nH]1)[C@H](C)C(=O)Nc1ncccc1O ZINC000614827431 416710927 /nfs/dbraw/zinc/71/09/27/416710927.db2.gz ROSFLFVEQAIMLN-YUMQZZPRSA-N -1 2 304.310 0.298 20 0 DCADLM CCn1cc[nH+]c1CNC(=O)CNC(=O)c1cccc(O)c1 ZINC000568411627 417135085 /nfs/dbraw/zinc/13/50/85/417135085.db2.gz WPUQVVLNPLJCEZ-UHFFFAOYSA-N -1 2 302.334 0.655 20 0 DCADLM CC[C@H]1C[N@H+](CCNC(=O)c2cccc3n[nH]nc32)CCO1 ZINC000568707259 417166677 /nfs/dbraw/zinc/16/66/77/417166677.db2.gz VWQKVBJHZYURMK-NSHDSACASA-N -1 2 303.366 0.799 20 0 DCADLM COc1ccc(S(=O)(=O)Nc2cnn(C)c2C(=O)[O-])cn1 ZINC000552028669 288261191 /nfs/dbraw/zinc/26/11/91/288261191.db2.gz MYTOSEKOZMMVCN-UHFFFAOYSA-N -1 2 312.307 0.323 20 0 DCADLM N=C1NC(=O)[C@H](CC(=O)NCc2ccc(C(=O)[O-])cc2)S1 ZINC000819124801 600847134 /nfs/dbraw/zinc/84/71/34/600847134.db2.gz SKHNETRTFBWKSA-VIFPVBQESA-N -1 2 307.331 0.557 20 0 DCADLM N=C1NC(=O)[C@@H](CC(=O)N2CCC3(C[C@@H]3C(=O)[O-])CC2)S1 ZINC000833088183 600885844 /nfs/dbraw/zinc/88/58/44/600885844.db2.gz GRVIXLBQDCTKLP-HTQZYQBOSA-N -1 2 311.363 0.256 20 0 DCADLM O=C([O-])c1csc(NC(=O)Cn2[nH]cc3c(=O)ncnc2-3)c1 ZINC000833119282 602180927 /nfs/dbraw/zinc/18/09/27/602180927.db2.gz IUBJNMYTXYGSKI-UHFFFAOYSA-N -1 2 319.302 0.470 20 0 DCADLM N=C1NC(=O)[C@H](CC(=O)NCC2CCN(C(=O)[O-])CC2)S1 ZINC000831239602 602799791 /nfs/dbraw/zinc/79/97/91/602799791.db2.gz IOUYDVWJENHABI-QMMMGPOBSA-N -1 2 314.367 0.049 20 0 DCADLM C[C@@H]1CN(C(=O)C[C@@H]2SC(=N)NC2=O)CC[C@@H]1NC(=O)[O-] ZINC000825984082 602980921 /nfs/dbraw/zinc/98/09/21/602980921.db2.gz SVSRRKLDFBJMCH-CSMHCCOUSA-N -1 2 314.367 0.047 20 0 DCADLM CN(C[C@H]1CCCN1C(=O)C[C@H]1SC(=N)NC1=O)C(=O)[O-] ZINC000828186750 603151425 /nfs/dbraw/zinc/15/14/25/603151425.db2.gz TTZGAAMWMQMAEY-HTQZYQBOSA-N -1 2 314.367 0.144 20 0 DCADLM CC1(C)CN(C(=O)[O-])CCN1C(=O)C[C@H]1SC(=N)NC1=O ZINC000825724955 603949995 /nfs/dbraw/zinc/94/99/95/603949995.db2.gz RKEZMPMOOWARBS-SSDOTTSWSA-N -1 2 314.367 0.144 20 0 DCADLM O=C([O-])N1[C@H](C(=O)NCc2n[nH]c(=O)[nH]2)C[C@H]2CCCC[C@@H]21 ZINC000831730571 604058761 /nfs/dbraw/zinc/05/87/61/604058761.db2.gz IOWAWOHOHVYLGT-VGMNWLOBSA-N -1 2 309.326 0.438 20 0 DCADLM CC[N@@H+]1CCC[C@@H](NC(=O)Cn2[nH]cc3c(=O)ncnc2-3)[C@@H]1C ZINC000994007071 665025071 /nfs/dbraw/zinc/02/50/71/665025071.db2.gz KZDFUWCZPROMQP-CMPLNLGQSA-N -1 2 318.381 0.060 20 0 DCADLM CC(C)S(=O)(=O)[N-]C(=O)C(C)(C)NC(=O)C(F)(F)F ZINC000759462447 668221216 /nfs/dbraw/zinc/22/12/16/668221216.db2.gz ILBYRFPBGGMKRU-UHFFFAOYSA-N -1 2 304.290 0.298 20 0 DCADLM C[C@@H](CNc1cncc(-c2nn[nH]n2)n1)N1C[C@@H](C)O[C@@H](C)C1 ZINC001589879429 1166705601 /nfs/dbraw/zinc/70/56/01/1166705601.db2.gz OWYWPBFGNLBAGE-GARJFASQSA-N -1 2 318.385 0.566 20 0 DCADLM C[C@@](CCF)(NC(=O)c1cnn(-c2ccccn2)c1N)C(=O)[O-] ZINC001592498339 1167539873 /nfs/dbraw/zinc/53/98/73/1167539873.db2.gz YRPSNWFULFTIFP-AWEZNQCLSA-N -1 2 321.312 0.782 20 0 DCADLM O=C(Cc1[nH]cc[nH+]1)NCc1cc(-c2nn[nH]n2)ccc1F ZINC001592933665 1167667965 /nfs/dbraw/zinc/66/79/65/1167667965.db2.gz XCQSPRHNTMGVKD-UHFFFAOYSA-N -1 2 301.285 0.588 20 0 DCADLM c1c(-c2nnn[n-]2)[nH]c(C2CC2)nc1=NOC[C@@H]1CCOC1 ZINC001593543193 1167921588 /nfs/dbraw/zinc/92/15/88/1167921588.db2.gz FOYDATGDASUAPO-MRVPVSSYSA-N -1 2 303.326 0.914 20 0 DCADLM CCc1nc(NS(=O)(=O)c2cnnn2C)sc1C(=O)[O-] ZINC001597685311 1168010264 /nfs/dbraw/zinc/01/02/64/1168010264.db2.gz IPAXCTWBRONLMV-UHFFFAOYSA-N -1 2 317.352 0.333 20 0 DCADLM CN1N=C(c2nnc(N3CCC(C(=O)[O-])CC3)n2C)CC1=O ZINC001600998372 1168555491 /nfs/dbraw/zinc/55/54/91/1168555491.db2.gz WCRYNRFZKXTPLL-UHFFFAOYSA-N -1 2 306.326 0.222 20 0 DCADLM N=C1NC(=O)[C@H](CC(=O)N[C@@H](CC(=O)[O-])C2CCCC2)S1 ZINC001601178660 1168625154 /nfs/dbraw/zinc/62/51/54/1168625154.db2.gz VBJQTBFHEVHYAF-IUCAKERBSA-N -1 2 313.379 0.693 20 0 DCADLM O=C([O-])c1cc(C(=O)Nc2nc(-c3ccccn3)n[nH]2)no1 ZINC001601633210 1168797028 /nfs/dbraw/zinc/79/70/28/1168797028.db2.gz IEMUHVBLDURJEL-UHFFFAOYSA-N -1 2 300.234 0.805 20 0 DCADLM O=C([O-])c1coc(Cn2cc(CNC(=O)C(F)(F)F)nn2)c1 ZINC001602555744 1169117213 /nfs/dbraw/zinc/11/72/13/1169117213.db2.gz MVRCQBKUWUAVAS-UHFFFAOYSA-N -1 2 318.211 0.796 20 0 DCADLM C[C@H]1CC[C@@](NC(=O)C[C@H]2SC(=N)NC2=O)(C(=O)[O-])CC1 ZINC001607464002 1170460944 /nfs/dbraw/zinc/46/09/44/1170460944.db2.gz TURCENZRNRKGBG-OTPXZMOZSA-N -1 2 313.379 0.693 20 0 DCADLM Cc1nc(NS(=O)(=O)c2cccc(F)c2C(=O)[O-])nn1C ZINC001607966629 1170535683 /nfs/dbraw/zinc/53/56/83/1170535683.db2.gz YVLHMTPZVVYGKU-UHFFFAOYSA-N -1 2 314.298 0.762 20 0 DCADLM Cc1ncc(NC(=O)CC2SC(=N)NC2=O)cc1C(=O)[O-] ZINC001607981600 1170539316 /nfs/dbraw/zinc/53/93/16/1170539316.db2.gz VIBSDBSWHBLUPK-MRVPVSSYSA-N -1 2 308.319 0.583 20 0 DCADLM N=C1NC(=O)C(CC(=O)N2CCc3ccc(C(=O)[O-])cc32)S1 ZINC001608250860 1170631068 /nfs/dbraw/zinc/63/10/68/1170631068.db2.gz NLTBXUHHNGANJQ-SNVBAGLBSA-N -1 2 319.342 0.830 20 0 DCADLM N=C1NC(=O)[C@@H](CC(=O)N[C@@H](C(=O)[O-])c2cccc(O)c2)S1 ZINC001610642187 1171277808 /nfs/dbraw/zinc/27/78/08/1171277808.db2.gz DTBIMMFMUZPVPB-PSASIEDQSA-N -1 2 323.330 0.191 20 0 DCADLM O=C([O-])[C@@H]1C[C@H](O)CN(C(=O)c2c(O)cc(F)cc2F)C1 ZINC001610737295 1171304890 /nfs/dbraw/zinc/30/48/90/1171304890.db2.gz JVEPPWHOMNOQES-SVRRBLITSA-N -1 2 301.245 0.578 20 0 DCADLM O=C(C(=O)N1CCC[C@H](Cc2nn[n-]n2)C1)c1ccc(O)cc1 ZINC001645346121 1172040134 /nfs/dbraw/zinc/04/01/34/1172040134.db2.gz GHOHRMWQBTUIRQ-SNVBAGLBSA-N -1 2 315.333 0.569 20 0 DCADLM C[NH+](C)Cc1ccc(C(=O)N2CC[C@@H](c3nn[nH]n3)C2)cn1 ZINC001649332835 1173109397 /nfs/dbraw/zinc/10/93/97/1173109397.db2.gz HFLLINLEFRPZKV-LLVKDONJSA-N -1 2 301.354 0.286 20 0 DCADLM C[C@H](CNC(=O)C=C1CCC1)[NH2+]Cc1cc(=O)n2[nH]ccc2n1 ZINC001662196277 1174186849 /nfs/dbraw/zinc/18/68/49/1174186849.db2.gz UXKPMAGKVNTXFA-LLVKDONJSA-N -1 2 315.377 0.727 20 0 DCADLM COc1ccc2ncc(O)c(C(=O)N=c3nn[n-]n3C)c2c1 ZINC001154507507 770202304 /nfs/dbraw/zinc/20/23/04/770202304.db2.gz ZNXSYNPHVXZKMI-UHFFFAOYSA-N -1 2 300.278 0.147 20 0 DCADLM O=c1[nH]c2nc(=O)[nH]c([N-]S(=O)(=O)c3nccs3)c2[nH]1 ZINC001187917816 772246745 /nfs/dbraw/zinc/24/67/45/772246745.db2.gz JLPZJXHTUBNURF-UHFFFAOYSA-N -1 2 314.308 0.021 20 0 DCADLM Cc1cc(COC(=O)[C@H](CC(=O)[O-])[C@@H](O)C(=O)[O-])cc(C)[nH+]1 ZINC001223426109 775489436 /nfs/dbraw/zinc/48/94/36/775489436.db2.gz YUPMWVDKXKJNQB-ZYHUDNBSSA-N -1 2 311.290 0.278 20 0 DCADLM CC(C)(C)OC(=O)N1CC[N@H+]2C[C@@H](Oc3cnc[nH]c3=O)[C@H]1C2 ZINC001227050099 775918750 /nfs/dbraw/zinc/91/87/50/775918750.db2.gz ZXNNMGUABCRVCE-ZYHUDNBSSA-N -1 2 322.365 0.865 20 0 DCADLM Cc1ncc(S(=O)(=O)Nc2nncs2)cc1C(=O)[O-] ZINC001600746888 1168273199 /nfs/dbraw/zinc/27/31/99/1168273199.db2.gz FMTOHXSEWIBGAE-UHFFFAOYSA-N -1 2 300.321 0.741 20 0 DCADLM CC[C@@H](CS(=O)(=O)Nc1ccn(C(C)(C)C(=O)[O-])n1)OC ZINC001589557537 948796601 /nfs/dbraw/zinc/79/66/01/948796601.db2.gz ILYXACRWELWFHD-VIFPVBQESA-N -1 2 319.383 0.870 20 0 DCADLM CN(CCC[N@H+](C)Cc1nc(=O)n(C)[nH]1)C(=O)c1cc[nH]c1 ZINC001368547898 960012930 /nfs/dbraw/zinc/01/29/30/960012930.db2.gz OLOWNBCAEMCEDU-UHFFFAOYSA-N -1 2 306.370 0.031 20 0 DCADLM Cc1cccc2c(=O)c(C(=O)N(C)Cc3nc(=O)o[n-]3)c[nH]c12 ZINC001306886943 960136325 /nfs/dbraw/zinc/13/63/25/960136325.db2.gz YNKOVBKLZYTVLE-UHFFFAOYSA-N -1 2 314.301 0.785 20 0 DCADLM O=C([O-])c1cc(S(=O)(=O)[N-]C2CC[NH+](C3CC3)CC2)on1 ZINC000315552690 963913198 /nfs/dbraw/zinc/91/31/98/963913198.db2.gz IMQXAWQODPSNDE-UHFFFAOYSA-N -1 2 315.351 0.278 20 0 DCADLM CC(=O)NCCN(C(=O)C(F)C(F)(F)F)[C@@H](C)C(=O)[O-] ZINC001609662799 970436783 /nfs/dbraw/zinc/43/67/83/970436783.db2.gz DRWGQEYKHYSQTF-CAHLUQPWSA-N -1 2 302.224 0.325 20 0 DCADLM CC(=O)NCCN(C(=O)[C@@H](F)C(F)(F)F)[C@@H](C)C(=O)[O-] ZINC001609662799 970436790 /nfs/dbraw/zinc/43/67/90/970436790.db2.gz DRWGQEYKHYSQTF-CAHLUQPWSA-N -1 2 302.224 0.325 20 0 DCADLM CO[C@@H](CS(=O)(=O)Nc1ccn(CC(=O)[O-])n1)C(C)C ZINC001604482252 973387527 /nfs/dbraw/zinc/38/75/27/973387527.db2.gz VGJCQURYOAEUIR-VIFPVBQESA-N -1 2 305.356 0.380 20 0 DCADLM Cc1[nH]nc(C(=O)NCCN(C)C(=O)C[N@H+]2CCC[C@@H]2C)c1[O-] ZINC001386855816 987454950 /nfs/dbraw/zinc/45/49/50/987454950.db2.gz ZDJDNXOJLBMBPZ-JTQLQIEISA-N -1 2 323.397 0.096 20 0 DCADLM CCc1oc(C(=O)[O-])cc1S(=O)(=O)Nc1ncn(C)n1 ZINC001597790417 989310882 /nfs/dbraw/zinc/31/08/82/989310882.db2.gz BDSPCKSBWHASAE-UHFFFAOYSA-N -1 2 300.296 0.470 20 0 DCADLM COc1cc(NS(=O)(=O)c2cccc(CC(=O)[O-])c2)ncn1 ZINC001599445287 997997742 /nfs/dbraw/zinc/99/77/42/997997742.db2.gz CQOKWZKUKVTHIN-UHFFFAOYSA-N -1 2 323.330 0.913 20 0 DCADLM Cc1noc(C[NH2+]C[C@H](C)CNC(=O)c2ncccc2O)n1 ZINC001419457969 1001066517 /nfs/dbraw/zinc/06/65/17/1001066517.db2.gz IJYMHZPWFPUANK-VIFPVBQESA-N -1 2 305.338 0.634 20 0 DCADLM O=C(C[N@@H+]1CC[C@H](c2nn[nH]n2)C1)Nc1ccc(F)c(F)c1 ZINC001473751460 1016964591 /nfs/dbraw/zinc/96/45/91/1016964591.db2.gz VJTWLNIKBRPKOY-QMMMGPOBSA-N -1 2 308.292 0.906 20 0 DCADLM O=C(C[N@H+]1CC[C@H](c2nn[nH]n2)C1)Nc1ccc(F)c(F)c1 ZINC001473751460 1016964608 /nfs/dbraw/zinc/96/46/08/1016964608.db2.gz VJTWLNIKBRPKOY-QMMMGPOBSA-N -1 2 308.292 0.906 20 0 DCADLM CO[N-]C(=O)CNC(=O)c1ccc2c(c1)[nH]c(=S)[nH]c2=O ZINC001458022502 1012043461 /nfs/dbraw/zinc/04/34/61/1012043461.db2.gz GUJJOLNNOWRATP-UHFFFAOYSA-N -1 2 308.319 0.032 20 0 DCADLM CC(C)[C@H](NC(=O)c1ccc(-c2nc(=O)o[nH]2)cc1)C(=O)[O-] ZINC000572158158 397028921 /nfs/dbraw/zinc/02/89/21/397028921.db2.gz DBQGHUNEMFQZEN-JTQLQIEISA-N -1 2 305.290 0.869 20 0 DCADLM O=C(NCc1nn[nH]n1)[C@H]1CCC[N@@H+](Cc2cccc(F)c2)C1 ZINC000599377135 397422074 /nfs/dbraw/zinc/42/20/74/397422074.db2.gz JBXUANGAKMAYMW-LBPRGKRZSA-N -1 2 318.356 0.867 20 0 DCADLM O=C(NCc1nn[nH]n1)[C@H]1CCC[N@H+](Cc2cccc(F)c2)C1 ZINC000599377135 397422079 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Cn1[nH]c(C[NH2+]CCNC(=O)C[C@@H]2CCCCC2(C)C)nc1=O ZINC001153838059 769957092 /nfs/dbraw/zinc/95/70/92/769957092.db2.gz SBWXGHFNAASAMD-LBPRGKRZSA-N -1 2 323.441 0.921 20 0 DCADLM Cc1n[nH]c(Br)c1C(=O)NCCOCC(=O)[O-] ZINC001600668870 970843799 /nfs/dbraw/zinc/84/37/99/970843799.db2.gz XEXZPYZTPSCLDI-UHFFFAOYSA-N -1 2 306.116 0.312 20 0 DCADLM C[C@@H]1C[N@@H+](C2CC2)CCN1C(=O)c1ccc(-c2nn[nH]n2)nc1 ZINC001570920211 948596442 /nfs/dbraw/zinc/59/64/42/948596442.db2.gz INYLQMVYVJRZNW-SNVBAGLBSA-N -1 2 313.365 0.570 20 0 DCADLM COC[C@@H](NC(=O)C(F)(F)c1nccs1)c1nn[n-]n1 ZINC001412612891 952937970 /nfs/dbraw/zinc/93/79/70/952937970.db2.gz UBCUTAILYVXUFF-RXMQYKEDSA-N -1 2 304.282 0.252 20 0 DCADLM O=C([O-])[C@@]1(C(=O)Nc2cccc(-c3n[nH]c(=O)[nH]3)c2)CCCO1 ZINC001594871220 954359678 /nfs/dbraw/zinc/35/96/78/954359678.db2.gz WENAMMRUAXFSKM-AWEZNQCLSA-N -1 2 318.289 0.750 20 0 DCADLM Cn1cc(S(=O)(=O)Nc2cccc(OCC(=O)[O-])c2)cn1 ZINC000038087262 957356553 /nfs/dbraw/zinc/35/65/53/957356553.db2.gz 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RSDHWNYFJFIXIE-WOPDTQHZSA-N -1 2 314.382 0.931 20 0 DCADLM C[C@@H](Cc1c[nH]c[nH+]1)C(=O)NCCNC(=O)c1ccccc1O ZINC001348499891 954329543 /nfs/dbraw/zinc/32/95/43/954329543.db2.gz VKOMXTOOWVZDSH-NSHDSACASA-N -1 2 316.361 0.840 20 0 DCADLM Cc1cc(C(=O)[O-])cc(C(=O)NCc2nc(O)cc(=O)[nH]2)c1 ZINC001594286184 957781594 /nfs/dbraw/zinc/78/15/94/957781594.db2.gz OSHUZVWTLIYXTA-UHFFFAOYSA-N -1 2 303.274 0.824 20 0 DCADLM Cc1cccc(F)c1S(=O)(=O)Nc1ncn(CC(=O)[O-])n1 ZINC001594405222 958899266 /nfs/dbraw/zinc/89/92/66/958899266.db2.gz YCOOHJGVLIYIAZ-UHFFFAOYSA-N -1 2 314.298 0.611 20 0 DCADLM CSc1ncc(C(=O)NC2(c3nn[nH]n3)CCC2)c(=O)[nH]1 ZINC001363278367 960766124 /nfs/dbraw/zinc/76/61/24/960766124.db2.gz RXOMMGJULMUNGY-UHFFFAOYSA-N -1 2 307.339 0.226 20 0 DCADLM COc1cncc(C(=O)N(C)CCc2nc(O)c(C)c(=O)[nH]2)n1 ZINC001363652589 961629398 /nfs/dbraw/zinc/62/93/98/961629398.db2.gz KNUDTWIKKONTFL-UHFFFAOYSA-N -1 2 319.321 0.310 20 0 DCADLM C[C@H](CN(C)C(=O)C1(F)CCCC1)[NH2+]Cc1nc(=O)n(C)[nH]1 ZINC001448698193 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C[C@H]([NH2+]Cc1cccc(-c2nn[nH]n2)n1)[C@@H](O)C(F)(F)F ZINC001603668634 1169348577 /nfs/dbraw/zinc/34/85/77/1169348577.db2.gz YWJJNYSASCXNSL-IMTBSYHQSA-N -1 2 302.260 0.663 20 0 DCADLM C[C@@H](NC(=O)C[N@H+](CCC(=O)[O-])CC(=O)[O-])c1cccs1 ZINC001604275368 1169543291 /nfs/dbraw/zinc/54/32/91/1169543291.db2.gz MZQRPYAGJGLBHN-SECBINFHSA-N -1 2 314.363 0.787 20 0 DCADLM C[C@@H](NC(=O)C[N@@H+](CCC(=O)[O-])CC(=O)[O-])c1cccs1 ZINC001604275368 1169543296 /nfs/dbraw/zinc/54/32/96/1169543296.db2.gz MZQRPYAGJGLBHN-SECBINFHSA-N -1 2 314.363 0.787 20 0 DCADLM Cn1c(C(=O)NCCCCn2cc[nH+]c2)ccc1-c1nn[nH]n1 ZINC001606210824 1170116428 /nfs/dbraw/zinc/11/64/28/1170116428.db2.gz AWMCQDSKDQQVDO-UHFFFAOYSA-N -1 2 314.353 0.612 20 0 DCADLM C[C@@H](O)[C@H](NC(=O)C1=NN(c2ccc(F)cc2)CC1=O)C(=O)[O-] ZINC001607425419 1170450065 /nfs/dbraw/zinc/45/00/65/1170450065.db2.gz JTJKWODBNMXNIG-HQJQHLMTSA-N -1 2 323.280 0.281 20 0 DCADLM N=C1NC(=O)[C@H](CC(=O)NCCc2cccc(C(=O)[O-])c2)S1 ZINC001608250856 1170630665 /nfs/dbraw/zinc/63/06/65/1170630665.db2.gz NFMRXJYUXDBXAJ-JTQLQIEISA-N -1 2 321.358 0.600 20 0 DCADLM O=C([O-])C1CC2(C1)CN(c1cc(CO)cc[nH+]1)C[C@@H]2C(=O)[O-] ZINC001608611604 1170720238 /nfs/dbraw/zinc/72/02/38/1170720238.db2.gz UKQKPRBYPHQMBO-LOIXOFCESA-N -1 2 306.318 0.576 20 0 DCADLM Cc1c(F)cccc1S(=O)(=O)Nc1ncn(CC(=O)[O-])n1 ZINC001610418413 1171233211 /nfs/dbraw/zinc/23/32/11/1171233211.db2.gz WIXNGZBHDDIIAK-UHFFFAOYSA-N -1 2 314.298 0.611 20 0 DCADLM Cn1[nH]c(C[NH2+]CCNC(=O)c2cc3c(o2)CCCC3)nc1=O ZINC001129185976 754546338 /nfs/dbraw/zinc/54/63/38/754546338.db2.gz AOTQEKAQSWDJDM-UHFFFAOYSA-N -1 2 319.365 0.100 20 0 DCADLM O=C(NCC1CC([NH2+]Cc2csnn2)C1)c1ncccc1O ZINC001090994061 766815757 /nfs/dbraw/zinc/81/57/57/766815757.db2.gz LEADQKCIQPMPAH-UHFFFAOYSA-N -1 2 319.390 0.937 20 0 DCADLM CCC=C(C)C(=O)N[C@@H](C)C[NH2+]Cc1cc(=O)n2[nH]ccc2n1 ZINC001483212164 941938488 /nfs/dbraw/zinc/93/84/88/941938488.db2.gz KIGZISIJHIDAOQ-JVOXIWMLSA-N -1 2 317.393 0.973 20 0 DCADLM COCn1cc(NS(=O)(=O)c2cccc(C(=O)[O-])c2)cn1 ZINC001260184375 947080234 /nfs/dbraw/zinc/08/02/34/947080234.db2.gz HXLMENLOXFLIEX-UHFFFAOYSA-N -1 2 311.319 0.986 20 0 DCADLM Cc1c(NS(=O)(=O)c2ccc(O)c(C(=O)[O-])c2)ncn1C ZINC001260393522 947099053 /nfs/dbraw/zinc/09/90/53/947099053.db2.gz MRLAMSUDFMOHHP-UHFFFAOYSA-N -1 2 311.319 0.933 20 0 DCADLM CS(=O)(=O)CS(=O)(=O)[N-]c1c(O)cc(F)cc1F ZINC001260590258 947111882 /nfs/dbraw/zinc/11/18/82/947111882.db2.gz DHAYMPNWTGFPPD-UHFFFAOYSA-N -1 2 301.292 0.414 20 0 DCADLM CC[C@H](CS(=O)(=O)Nc1ccn(C(C)(C)C(=O)[O-])n1)OC ZINC001589557535 948796807 /nfs/dbraw/zinc/79/68/07/948796807.db2.gz ILYXACRWELWFHD-SECBINFHSA-N -1 2 319.383 0.870 20 0 DCADLM Brc1ncn(CC[N@@H+]2CC[C@H](c3nn[nH]n3)C2)n1 ZINC001364480514 949394387 /nfs/dbraw/zinc/39/43/87/949394387.db2.gz SZMZIQPPLBFSBQ-ZETCQYMHSA-N -1 2 313.163 0.043 20 0 DCADLM Brc1ncn(CC[N@H+]2CC[C@H](c3nn[nH]n3)C2)n1 ZINC001364480514 949394408 /nfs/dbraw/zinc/39/44/08/949394408.db2.gz SZMZIQPPLBFSBQ-ZETCQYMHSA-N -1 2 313.163 0.043 20 0 DCADLM CC(C)(C)CN(CC(=O)[O-])C(=O)C[C@H]1SC(=N)NC1=O ZINC001588652516 959778195 /nfs/dbraw/zinc/77/81/95/959778195.db2.gz HRXQFTOQGPLOAN-SSDOTTSWSA-N -1 2 301.368 0.502 20 0 DCADLM CCC(C)(C)NC(=O)C[N@H+](C)CCNC(=O)c1cnc[nH]c1=O ZINC001492296583 959860566 /nfs/dbraw/zinc/86/05/66/959860566.db2.gz DJYTVGYLCZGKSO-UHFFFAOYSA-N -1 2 323.397 0.149 20 0 DCADLM CCOC(=O)c1nnc([C@H](C)[NH2+]Cc2cnc3n2CCOC3)[n-]1 ZINC001363918906 962126902 /nfs/dbraw/zinc/12/69/02/962126902.db2.gz JXKOTFSJDKKCBY-VIFPVBQESA-N -1 2 320.353 0.559 20 0 DCADLM C[C@H](CN(C)C(=O)[C@H]1C[C@H]2C[C@H]2C1)[NH2+]Cc1nc(=O)n(C)[nH]1 ZINC001379227561 962407929 /nfs/dbraw/zinc/40/79/29/962407929.db2.gz XVPRXJONSBRBCG-WYUUTHIRSA-N -1 2 307.398 0.091 20 0 DCADLM CC(C)n1cnc(NS(=O)(=O)c2cc(C(=O)[O-])co2)n1 ZINC001592145870 977007188 /nfs/dbraw/zinc/00/71/88/977007188.db2.gz XNHGYCQRKZTYKN-UHFFFAOYSA-N -1 2 300.296 0.951 20 0 DCADLM C[C@@H]1CN(C(=O)c2cc(F)c(O)c(F)c2)C[C@@H](C(=O)[O-])O1 ZINC001599862714 989196030 /nfs/dbraw/zinc/19/60/30/989196030.db2.gz VKHFBLGAMWEPNV-LDWIPMOCSA-N -1 2 301.245 0.985 20 0 DCADLM CCn1nccc1S(=O)(=O)Nc1cccc(C(=O)[O-])c1N ZINC001597968418 990011880 /nfs/dbraw/zinc/01/18/80/990011880.db2.gz SJLAUQGKYRXLJT-UHFFFAOYSA-N -1 2 310.335 0.984 20 0 DCADLM COc1ccc(S(=O)(=O)Nc2cnc(C(=O)[O-])cn2)cc1 ZINC001599617816 994040996 /nfs/dbraw/zinc/04/09/96/994040996.db2.gz GJIQZOVZEBIGNA-UHFFFAOYSA-N -1 2 309.303 0.984 20 0 DCADLM COC(=O)c1coc(S(=O)(=O)NCC(F)(F)C(=O)[O-])c1 ZINC001599012592 998911383 /nfs/dbraw/zinc/91/13/83/998911383.db2.gz HDNDRPGKNCVQAE-UHFFFAOYSA-N -1 2 313.234 0.064 20 0 DCADLM O=C(c1ccn(-c2cc[nH+]cc2)n1)N1CC[C@H](c2nn[nH]n2)C1 ZINC001471461624 1016582095 /nfs/dbraw/zinc/58/20/95/1016582095.db2.gz XMBDHVJXGHUUDT-JTQLQIEISA-N -1 2 310.321 0.410 20 0 DCADLM C[C@H](CN(C)C(=O)c1ccc(-c2nc(=O)o[nH]2)cc1)C(=O)[O-] ZINC000566225292 291284355 /nfs/dbraw/zinc/28/43/55/291284355.db2.gz CCCYVASDGLEEML-MRVPVSSYSA-N -1 2 305.290 0.823 20 0 DCADLM CCNS(=O)(=O)[C@@H]1CC[N@@H+]([C@H](C)c2nc(C)cc(=O)[nH]2)C1 ZINC000248714325 395995269 /nfs/dbraw/zinc/99/52/69/395995269.db2.gz DOBVZTOKBLFEFW-GHMZBOCLSA-N -1 2 314.411 0.565 20 0 DCADLM CC(C)n1cnc(S(=O)(=O)NCC[N@@H+]2CCCOCC2)c1 ZINC000189098260 396390407 /nfs/dbraw/zinc/39/04/07/396390407.db2.gz JJVSSOOAPHHUHL-UHFFFAOYSA-N -1 2 316.427 0.465 20 0 DCADLM O=C(NC[C@@H]1C[N@@H+](Cc2ccccc2)CCO1)c1cnn[nH]1 ZINC000298929177 416039940 /nfs/dbraw/zinc/03/99/40/416039940.db2.gz KLLYCDNQLSZYFS-CYBMUJFWSA-N -1 2 301.350 0.436 20 0 DCADLM O=C([O-])[C@H]1CCN(c2cc(N3CC[C@H](C(=O)[O-])C3)[nH+]cn2)C1 ZINC000662877451 417936216 /nfs/dbraw/zinc/93/62/16/417936216.db2.gz CANMMFYGVVAESB-UWVGGRQHSA-N -1 2 306.322 0.298 20 0 DCADLM CC(C)[C@H](CNC(=O)c1c[nH]c2nc(=O)[nH]c(=O)c-2c1)C(=O)[O-] ZINC000655565147 418277129 /nfs/dbraw/zinc/27/71/29/418277129.db2.gz JPPQYYGJCAFVCM-VIFPVBQESA-N -1 2 320.305 0.523 20 0 DCADLM C[C@H](C(F)(F)F)S(=O)(=O)N[C@@H](C(=O)[O-])c1cnn(C)c1 ZINC000547550605 288057240 /nfs/dbraw/zinc/05/72/40/288057240.db2.gz VQTCEFDFNNVIQL-IYSWYEEDSA-N -1 2 315.273 0.416 20 0 DCADLM C[C@H]1CCN(S(=O)(=O)NCC(F)(F)F)C[C@H]1C(=O)[O-] ZINC000583565031 335735722 /nfs/dbraw/zinc/73/57/22/335735722.db2.gz NUFUSXLCNQFIBM-NKWVEPMBSA-N -1 2 304.290 0.426 20 0 DCADLM Cc1n[nH]cc1S(=O)(=O)Nc1cccc(OCC(=O)[O-])c1 ZINC000038087256 600231460 /nfs/dbraw/zinc/23/14/60/600231460.db2.gz BKFGFZFUHSAUPW-UHFFFAOYSA-N -1 2 311.319 0.982 20 0 DCADLM CC(C)C[C@@H](CNC(=O)C[C@H]1SC(=N)NC1=O)C(=O)[O-] ZINC000826768271 600895281 /nfs/dbraw/zinc/89/52/81/600895281.db2.gz AEJVWJXXGROXKV-JGVFFNPUSA-N -1 2 301.368 0.406 20 0 DCADLM CCC(CC)(CC(=O)[O-])NC(=O)C[C@@H]1SC(=N)NC1=O ZINC000828779714 601304999 /nfs/dbraw/zinc/30/49/99/601304999.db2.gz ICXGQLKKZRETGH-ZETCQYMHSA-N -1 2 301.368 0.693 20 0 DCADLM N=C1NC(=O)[C@H](CC(=O)N2CCC(CNC(=O)[O-])CC2)S1 ZINC000831241680 602782052 /nfs/dbraw/zinc/78/20/52/602782052.db2.gz XKFDUQYXHPOFAV-QMMMGPOBSA-N -1 2 314.367 0.049 20 0 DCADLM CC(C)[C@](C)(CNC(=O)[O-])NC(=O)C[C@@H]1SC(=N)NC1=O ZINC000824055621 602936139 /nfs/dbraw/zinc/93/61/39/602936139.db2.gz HEBBQMIWFZSEAH-MADCSZMMSA-N -1 2 316.383 0.341 20 0 DCADLM N=C1NC(=O)[C@H](CC(=O)N2CCC[C@@H](CNC(=O)[O-])C2)S1 ZINC000831240787 603412922 /nfs/dbraw/zinc/41/29/22/603412922.db2.gz QGAWUSVQPOVEOD-YUMQZZPRSA-N -1 2 314.367 0.049 20 0 DCADLM COc1cnc([C@@H]2CCC[N@@H+]2C[C@H](O)Cn2cccn2)[nH]c1=O ZINC000934278581 658269827 /nfs/dbraw/zinc/26/98/27/658269827.db2.gz UFMTWEQSBXWGHL-RYUDHWBXSA-N -1 2 319.365 0.585 20 0 DCADLM COCc1c2ccccc2oc1C(=O)Nn1c(=O)[n-][nH]c1=O ZINC000816734215 670852647 /nfs/dbraw/zinc/85/26/47/670852647.db2.gz DLCWLYHBLNVXQT-UHFFFAOYSA-N -1 2 304.262 0.966 20 0 DCADLM C[C@@H]1CC[N@H+](CC(=O)N(C)C)C[C@H]1NC(=O)c1ccccc1O ZINC000965269260 689390166 /nfs/dbraw/zinc/39/01/66/689390166.db2.gz OUHDLJDDEDSEAK-TZMCWYRMSA-N -1 2 319.405 0.921 20 0 DCADLM C[C@H]1CC[N@H+](CC(=O)N(C)C)C[C@@H]1NC(=O)c1ccccc1O ZINC000965269257 689390255 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C[C@@H]1CN(C(=O)C[C@H]2SC(=N)NC2=O)C[C@H](C)N1C(=O)[O-] ZINC000825984352 602929363 /nfs/dbraw/zinc/92/93/63/602929363.db2.gz XOZFBVQIQIKOJE-GJMOJQLCSA-N -1 2 314.367 0.142 20 0 DCADLM C[C@@H]1CN(C(=O)C[C@@H]2SC(=N)NC2=O)C[C@H](C)N1C(=O)[O-] ZINC000825984354 602929458 /nfs/dbraw/zinc/92/94/58/602929458.db2.gz XOZFBVQIQIKOJE-RNJXMRFFSA-N -1 2 314.367 0.142 20 0 DCADLM N=C1NC(=O)[C@@H](CC(=O)NC[C@@H]2CCCCN2C(=O)[O-])S1 ZINC000831239993 603418072 /nfs/dbraw/zinc/41/80/72/603418072.db2.gz LFALFWLRGSSJFH-JGVFFNPUSA-N -1 2 314.367 0.192 20 0 DCADLM Cn1[nH]c(C[N@H+](C)[C@H]2CCCN(C(=O)C(C)(C)F)C2)nc1=O ZINC001027265913 659122974 /nfs/dbraw/zinc/12/29/74/659122974.db2.gz OGDRCEKSNDLCMS-JTQLQIEISA-N -1 2 313.377 0.279 20 0 DCADLM CC(C)c1nc(C[NH2+]CCn2cnc(-c3nn[nH]n3)n2)cs1 ZINC001589776241 1166686355 /nfs/dbraw/zinc/68/63/55/1166686355.db2.gz QVQWWBJZZWCOMD-UHFFFAOYSA-N -1 2 319.398 0.828 20 0 DCADLM C[C@H](CN(C)C(=O)c1ccsc1-c1nn[nH]n1)c1nn[n-]n1 ZINC001589841746 1166696735 /nfs/dbraw/zinc/69/67/35/1166696735.db2.gz OFQPVRHVPKVIEC-ZCFIWIBFSA-N -1 2 319.354 0.317 20 0 DCADLM CN(CCNC(=O)C(F)C(F)(F)F)c1ncc(C(=O)[O-])cn1 ZINC001606130973 1170087988 /nfs/dbraw/zinc/08/79/88/1170087988.db2.gz HNEJYXUSYHQOLX-SSDOTTSWSA-N -1 2 324.234 0.628 20 0 DCADLM CN(CCNC(=O)[C@@H](F)C(F)(F)F)c1ncc(C(=O)[O-])cn1 ZINC001606130973 1170087995 /nfs/dbraw/zinc/08/79/95/1170087995.db2.gz HNEJYXUSYHQOLX-SSDOTTSWSA-N -1 2 324.234 0.628 20 0 DCADLM C[C@H](CNc1ncc(C(=O)[O-])cn1)NC(=O)C(F)C(F)(F)F ZINC001607453597 1170456828 /nfs/dbraw/zinc/45/68/28/1170456828.db2.gz HKRBGSCBIGFWKD-VDTYLAMSSA-N -1 2 324.234 0.992 20 0 DCADLM C[C@H](CNc1ncc(C(=O)[O-])cn1)NC(=O)[C@H](F)C(F)(F)F ZINC001607453597 1170456833 /nfs/dbraw/zinc/45/68/33/1170456833.db2.gz HKRBGSCBIGFWKD-VDTYLAMSSA-N -1 2 324.234 0.992 20 0 DCADLM NCC(F)(F)CNS(=O)(=O)[C@H]1CCCC[C@@H]1C(=O)[O-] ZINC001608252372 1170632199 /nfs/dbraw/zinc/63/21/99/1170632199.db2.gz LPXMWJTZXOBEFG-YUMQZZPRSA-N -1 2 300.327 0.143 20 0 DCADLM Cn1cc[nH+]c1N1CCC(NC(=O)c2cnncc2O)CC1 ZINC001772086529 1190606362 /nfs/dbraw/zinc/60/63/62/1190606362.db2.gz VSQFESWJSOJQEC-UHFFFAOYSA-N -1 2 302.338 0.315 20 0 DCADLM O=C([O-])C[C@H](O)C(=O)Oc1[nH]c(=O)nc2cccc(Cl)c21 ZINC001230884564 768901541 /nfs/dbraw/zinc/90/15/41/768901541.db2.gz FXDKJMNVJBLAQH-ZETCQYMHSA-N -1 2 312.665 0.730 20 0 DCADLM O=[P@@]([O-])(O)Oc1ccc(O[C@@H]2CCS(=O)(=O)C2)cc1 ZINC001234332699 769627351 /nfs/dbraw/zinc/62/73/51/769627351.db2.gz RAFFDJNZURFWGL-SNVBAGLBSA-N -1 2 308.248 0.724 20 0 DCADLM O=[P@]([O-])(O)Oc1ccc(O[C@@H]2CCS(=O)(=O)C2)cc1 ZINC001234332699 769627354 /nfs/dbraw/zinc/62/73/54/769627354.db2.gz RAFFDJNZURFWGL-SNVBAGLBSA-N -1 2 308.248 0.724 20 0 DCADLM Cc1nc(NC2(CNC(=O)c3cnc[nH]c3=O)CC2)cc[nH+]1 ZINC001110259163 771436556 /nfs/dbraw/zinc/43/65/56/771436556.db2.gz BONZIKOYBNCRGZ-UHFFFAOYSA-N -1 2 300.322 0.655 20 0 DCADLM O=S(=O)([O-])c1cccc(NS(=O)(=O)c2cn[nH]c2)c1 ZINC001260959080 947158058 /nfs/dbraw/zinc/15/80/58/947158058.db2.gz CAGQKPUDMHBVLJ-UHFFFAOYSA-N -1 2 303.321 0.457 20 0 DCADLM CCn1[nH]cc(-c2nnc(N3CC[C@H](C(=O)[O-])C3)n2CC)c1=O ZINC001593670836 953882816 /nfs/dbraw/zinc/88/28/16/953882816.db2.gz AKHAOOWKLZWWPL-VIFPVBQESA-N -1 2 320.353 0.798 20 0 DCADLM CO[C@@H](C)CS(=O)(=O)Nc1ccn(C(C)(C)C(=O)[O-])n1 ZINC001593937909 956238267 /nfs/dbraw/zinc/23/82/67/956238267.db2.gz IQAAXYSFUKYKGT-QMMMGPOBSA-N -1 2 305.356 0.479 20 0 DCADLM O=C(c1ccc(-c2nn[nH]n2)cn1)N1CCC(n2cc[nH+]c2)CC1 ZINC001292420417 956952992 /nfs/dbraw/zinc/95/29/92/956952992.db2.gz USQCZSBDJGEQQE-UHFFFAOYSA-N -1 2 324.348 0.936 20 0 DCADLM CCc1nn(C)cc1NS(=O)(=O)c1cnn(CC(=O)[O-])c1 ZINC000231080626 960192399 /nfs/dbraw/zinc/19/23/99/960192399.db2.gz MUCMZISQQPHHGC-UHFFFAOYSA-N -1 2 313.339 0.064 20 0 DCADLM CCOC(=O)c1nnc([C@@H](C)[NH2+]Cc2cnc3n2CCOC3)[n-]1 ZINC001363918903 962125370 /nfs/dbraw/zinc/12/53/70/962125370.db2.gz JXKOTFSJDKKCBY-SECBINFHSA-N -1 2 320.353 0.559 20 0 DCADLM C[C@@H]1C(=O)N(NC(=O)c2ccc(C=CC(=O)[O-])o2)C(=O)N1C ZINC001594129318 998327713 /nfs/dbraw/zinc/32/77/13/998327713.db2.gz DJOKQVUTCOUQJI-FXXDRWHHSA-N -1 2 307.262 0.305 20 0 DCADLM Cc1noc(CNS(=O)(=O)c2csnc2C(=O)[O-])n1 ZINC000567803335 291378893 /nfs/dbraw/zinc/37/88/93/291378893.db2.gz YHXSEWITAHZBFU-UHFFFAOYSA-N -1 2 304.309 0.011 20 0 DCADLM C[C@@H](NS(=O)(=O)c1ccccc1F)[C@@H]1C[N@@H+](C)CCO1 ZINC000125987005 545767829 /nfs/dbraw/zinc/76/78/29/545767829.db2.gz ASPLCQMLAAGNBG-PWSUYJOCSA-N -1 2 302.371 0.823 20 0 DCADLM Cn1ccc(NS(=O)(=O)c2ccc(OCC(=O)[O-])cc2)n1 ZINC000037404294 395726752 /nfs/dbraw/zinc/72/67/52/395726752.db2.gz OIRHCTCGTDIIFW-UHFFFAOYSA-N -1 2 311.319 0.684 20 0 DCADLM CCc1nn(C)cc1NS(=O)(=O)c1cc(C(=O)[O-])n(C)c1 ZINC000222859072 395853607 /nfs/dbraw/zinc/85/36/07/395853607.db2.gz LUYAVRCBISGTPI-UHFFFAOYSA-N -1 2 312.351 0.820 20 0 DCADLM COCCOCCS(=O)(=O)[N-]c1cc(C(C)=O)ccc1O ZINC000273488468 395924709 /nfs/dbraw/zinc/92/47/09/395924709.db2.gz VNIINGKONAJJJV-UHFFFAOYSA-N -1 2 317.363 1.000 20 0 DCADLM Cc1nnc(-n2[nH]c(=O)c3cc(F)c(F)cc3c2=O)[n-]c1=O ZINC000608347748 397726132 /nfs/dbraw/zinc/72/61/32/397726132.db2.gz PNIBMIAUBPXHMG-UHFFFAOYSA-N -1 2 307.216 0.569 20 0 DCADLM CCc1n[nH]c(NC(=O)c2ccccc2NS(C)(=O)=O)n1 ZINC000123175409 158226703 /nfs/dbraw/zinc/22/67/03/158226703.db2.gz VJOWJPQTCCNEPV-UHFFFAOYSA-N -1 2 309.351 0.991 20 0 DCADLM O=C([O-])COc1ccc(C(=O)NCCCc2n[nH]c(=O)[nH]2)cc1 ZINC000659760979 418178712 /nfs/dbraw/zinc/17/87/12/418178712.db2.gz WDAMCJCCALRGNE-UHFFFAOYSA-N -1 2 320.305 0.336 20 0 DCADLM CCCSc1nc(=NC(=O)NCc2n[nH]c(=O)[nH]2)s[n-]1 ZINC000356575131 261441590 /nfs/dbraw/zinc/44/15/90/261441590.db2.gz BVKLLVJZIRNTHO-UHFFFAOYSA-N -1 2 315.384 0.608 20 0 DCADLM O=C([O-])[C@H]1CC(C(=O)NC2=NCCS2)=NN1c1ccccc1 ZINC000740393161 596952878 /nfs/dbraw/zinc/95/28/78/596952878.db2.gz SYDMHTMUSORTGV-LLVKDONJSA-N -1 2 318.358 0.925 20 0 DCADLM O=C([O-])[C@H]1CC(C(=O)[N-]C2=[NH+]CCS2)=NN1c1ccccc1 ZINC000740393161 596952882 /nfs/dbraw/zinc/95/28/82/596952882.db2.gz SYDMHTMUSORTGV-LLVKDONJSA-N -1 2 318.358 0.925 20 0 DCADLM CCCn1nccc1NS(=O)(=O)c1cnn(CC(=O)[O-])c1 ZINC000829591214 600976591 /nfs/dbraw/zinc/97/65/91/600976591.db2.gz PEVDUESJYVRIDS-UHFFFAOYSA-N -1 2 313.339 0.375 20 0 DCADLM Cc1nc(C)c(S(=O)(=O)Nc2ncn(CC(=O)[O-])n2)s1 ZINC000832996100 601847969 /nfs/dbraw/zinc/84/79/69/601847969.db2.gz PZTXZZYEBWAKEX-UHFFFAOYSA-N -1 2 317.352 0.237 20 0 DCADLM CC(C)N(CCCNC(=O)C[C@@H]1SC(=N)NC1=O)C(=O)[O-] ZINC000824341626 602850628 /nfs/dbraw/zinc/85/06/28/602850628.db2.gz QWCIFYQBOXAMNF-QMMMGPOBSA-N -1 2 316.383 0.438 20 0 DCADLM CN(C(=O)C[C@H]1SC(=N)NC1=O)C1CCN(C(=O)[O-])CC1 ZINC000827752767 603325110 /nfs/dbraw/zinc/32/51/10/603325110.db2.gz PACMMHJMUJIHNS-MRVPVSSYSA-N -1 2 314.367 0.144 20 0 DCADLM N=C1NC(=O)[C@H](CC(=O)NC[C@@H]2CCCCN2C(=O)[O-])S1 ZINC000831239996 603417931 /nfs/dbraw/zinc/41/79/31/603417931.db2.gz LFALFWLRGSSJFH-YUMQZZPRSA-N -1 2 314.367 0.192 20 0 DCADLM O=C([O-])N[C@H](CCC(=O)NCc1n[nH]c(=O)[nH]1)c1ccccc1 ZINC000832118787 603953904 /nfs/dbraw/zinc/95/39/04/603953904.db2.gz CMLAFPBIEPEVRC-SNVBAGLBSA-N -1 2 319.321 0.916 20 0 DCADLM CN(Cc1ccccc1NC(=O)NCc1n[nH]c(=O)[nH]1)C(=O)[O-] ZINC000828400180 604860094 /nfs/dbraw/zinc/86/00/94/604860094.db2.gz SKPBHVKJCCPTDP-UHFFFAOYSA-N -1 2 320.309 0.942 20 0 DCADLM O=C([O-])N1[C@@H]2CCCC[C@H]2C[C@H]1C(=O)OCc1n[nH]c(=O)[nH]1 ZINC000834286019 605955601 /nfs/dbraw/zinc/95/56/01/605955601.db2.gz MRGVUNHFVBNEED-YIZRAAEISA-N -1 2 310.310 0.865 20 0 DCADLM O=C([O-])N[C@H](CC(=O)OCc1n[nH]c(=O)[nH]1)c1ccccc1 ZINC000834127546 605956458 /nfs/dbraw/zinc/95/64/58/605956458.db2.gz GWTOLIAMVWEUAR-SECBINFHSA-N -1 2 306.278 0.953 20 0 DCADLM O=C(Cc1cccc(-c2nn[nH]n2)c1)N[C@@H]1CCc2[nH+]ccn2C1 ZINC000823093107 606537913 /nfs/dbraw/zinc/53/79/13/606537913.db2.gz UYKJMBSQOANYMI-CYBMUJFWSA-N -1 2 323.360 0.737 20 0 DCADLM Cc1cn2cc([N-]S(=O)(=O)c3n[nH]cc3C(=O)[O-])ccc2[nH+]1 ZINC000738331677 661807139 /nfs/dbraw/zinc/80/71/39/661807139.db2.gz RWGCDQPCVLUWBK-UHFFFAOYSA-N -1 2 321.318 0.865 20 0 DCADLM Cn1ncc(NS(=O)(=O)c2cccc3nonc32)c1C(=O)[O-] ZINC000774621890 668840992 /nfs/dbraw/zinc/84/09/92/668840992.db2.gz MYWDLNSCDSVDJQ-UHFFFAOYSA-N -1 2 323.290 0.455 20 0 DCADLM Cn1nc(NS(=O)(=O)C[C@H]2CCCCO2)cc1C(=O)[O-] ZINC000776426412 668876272 /nfs/dbraw/zinc/87/62/72/668876272.db2.gz KDHWUBGEXLHUAU-MRVPVSSYSA-N -1 2 303.340 0.429 20 0 DCADLM CN(C)c1cc(C(=O)Nn2c(=O)[n-][nH]c2=O)nc2ccccc21 ZINC000816732408 670851378 /nfs/dbraw/zinc/85/13/78/670851378.db2.gz FPRLYRLRHCURCV-UHFFFAOYSA-N -1 2 314.305 0.687 20 0 DCADLM C[C@@H]([NH2+]Cc1cn(C)nn1)c1ccc(-c2nn[nH]n2)c(F)c1 ZINC000824627084 671435277 /nfs/dbraw/zinc/43/52/77/671435277.db2.gz UAULZHMKYLHMNY-MRVPVSSYSA-N -1 2 302.317 0.985 20 0 DCADLM O=C(c1sccc1-c1nn[nH]n1)N1CC[N@@H+]2C[C@@H](F)C[C@H]2C1 ZINC001582754468 1166076898 /nfs/dbraw/zinc/07/68/98/1166076898.db2.gz NTKXDHKGEQWKBJ-IUCAKERBSA-N -1 2 322.369 0.796 20 0 DCADLM O=C(c1sccc1-c1nn[nH]n1)N1CC[N@H+]2C[C@@H](F)C[C@H]2C1 ZINC001582754468 1166076905 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DCADLM C[C@H]([NH2+]Cc1ccc(-c2nn[nH]n2)c(F)c1)C1N=NC(=O)N1C ZINC001603664816 1169346106 /nfs/dbraw/zinc/34/61/06/1169346106.db2.gz GPEMAOFHONVWAF-ZETCQYMHSA-N -1 2 318.316 0.691 20 0 DCADLM C[C@@H](NC(=O)Cc1ccc(C(=O)[O-])nc1)c1nn(C)cc1O ZINC001604276502 1169543778 /nfs/dbraw/zinc/54/37/78/1169543778.db2.gz BKXZZWKZFVNJQG-MRVPVSSYSA-N -1 2 304.306 0.639 20 0 DCADLM C[C@]1(NC(=O)C[C@@H]2SC(=N)NC2=O)CCCC[C@H]1C(=O)[O-] ZINC001604589905 1169624862 /nfs/dbraw/zinc/62/48/62/1169624862.db2.gz GVQLZUIIINUQQD-UPFKWVMWSA-N -1 2 313.379 0.693 20 0 DCADLM C[C@H](C(=O)N[C@H]1CCCC[C@H]1C)[N@H+](CCC(=O)[O-])CC(=O)[O-] ZINC001604726199 1169665082 /nfs/dbraw/zinc/66/50/82/1169665082.db2.gz RSDHWNYFJFIXIE-UTUOFQBUSA-N -1 2 314.382 0.931 20 0 DCADLM C[C@H](C(=O)N[C@H]1CCCC[C@H]1C)[N@@H+](CCC(=O)[O-])CC(=O)[O-] ZINC001604726199 1169665086 /nfs/dbraw/zinc/66/50/86/1169665086.db2.gz RSDHWNYFJFIXIE-UTUOFQBUSA-N -1 2 314.382 0.931 20 0 DCADLM Cc1cc(C[N@@H+]2CCN(C)C(=O)[C@@H]2C)ccc1-c1nn[nH]n1 ZINC001605657148 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AEITZRAAIRYYDF-CABZTGNLSA-N -1 2 321.333 0.902 20 0 DCADLM N=C1NC(=O)[C@H](CC(=O)NC2(C(=O)[O-])CCCCCC2)S1 ZINC000833088319 600854328 /nfs/dbraw/zinc/85/43/28/600854328.db2.gz HENCVRAWCYKPRG-QMMMGPOBSA-N -1 2 313.379 0.837 20 0 DCADLM N=C1NC(=O)[C@H](CC(=O)NCC[C@H]2CCN(C(=O)[O-])C2)S1 ZINC000831238915 602880569 /nfs/dbraw/zinc/88/05/69/602880569.db2.gz BBLZGXBKYWBOPU-YUMQZZPRSA-N -1 2 314.367 0.049 20 0 DCADLM CC(C)(C)n1cnc(NS(=O)(=O)c2c[nH]c(C(=O)[O-])c2)n1 ZINC000833451378 605343643 /nfs/dbraw/zinc/34/36/43/605343643.db2.gz FPSPEIKQKJIFBK-UHFFFAOYSA-N -1 2 313.339 0.860 20 0 DCADLM O=C([O-])N1CCc2ccccc2[C@H]1C(=O)NCc1n[nH]c(=O)[nH]1 ZINC000831731205 605763677 /nfs/dbraw/zinc/76/36/77/605763677.db2.gz TVZLRRNVKUSZTH-NSHDSACASA-N -1 2 317.305 0.404 20 0 DCADLM O=C([O-])NC[C@H](C(=O)OCc1n[nH]c(=O)[nH]1)c1ccccc1 ZINC000834209044 605955629 /nfs/dbraw/zinc/95/56/29/605955629.db2.gz BQKWYBBXZNWYRW-VIFPVBQESA-N -1 2 306.278 0.605 20 0 DCADLM Cc1[nH+]ccn1CCNC(=O)Nc1cccc(-c2nn[nH]n2)n1 ZINC001581566147 1165843408 /nfs/dbraw/zinc/84/34/08/1165843408.db2.gz FYBRFSSVDNFLLT-UHFFFAOYSA-N -1 2 313.325 0.588 20 0 DCADLM CC1(C)C[NH+](CC(=O)NCc2ccc(-c3nn[nH]n3)c(F)c2)C1 ZINC001590104445 1166774796 /nfs/dbraw/zinc/77/47/96/1166774796.db2.gz FXRQUALWOKUOBJ-UHFFFAOYSA-N -1 2 318.356 0.964 20 0 DCADLM C[N@H+](CCOCc1ccc(-c2nn[nH]n2)cc1)[C@H]1CCOC1=O ZINC001591116175 1167106405 /nfs/dbraw/zinc/10/64/05/1167106405.db2.gz OAMNJLDLUIDXHS-ZDUSSCGKSA-N -1 2 317.349 0.631 20 0 DCADLM C[N@@H+](CCOCc1ccc(-c2nn[nH]n2)cc1)[C@H]1CCOC1=O ZINC001591116175 1167106406 /nfs/dbraw/zinc/10/64/06/1167106406.db2.gz OAMNJLDLUIDXHS-ZDUSSCGKSA-N -1 2 317.349 0.631 20 0 DCADLM Cc1nsc(N[C@@H](C)[C@@H]2C[N@H+](C)CCN2C)c1-c1nn[nH]n1 ZINC001592482494 1167536214 /nfs/dbraw/zinc/53/62/14/1167536214.db2.gz OAOXCAZPFVMOFN-WPRPVWTQSA-N -1 2 322.442 0.678 20 0 DCADLM C[C@](CCF)(NC(=O)c1cnn(-c2ccccn2)c1N)C(=O)[O-] ZINC001592498340 1167539634 /nfs/dbraw/zinc/53/96/34/1167539634.db2.gz YRPSNWFULFTIFP-CQSZACIVSA-N -1 2 321.312 0.782 20 0 DCADLM O=C(Cc1[nH]cc[nH+]1)N1CC(Nc2cccc(-c3nn[nH]n3)c2)C1 ZINC001592933930 1167667136 /nfs/dbraw/zinc/66/71/36/1167667136.db2.gz PCXUADGYCOPARX-UHFFFAOYSA-N -1 2 324.348 0.455 20 0 DCADLM c1cc(-c2nn[nH]n2)c(N[C@H]2CCOC2)[nH+]c1N[C@H]1CCOC1 ZINC001593545462 1167925004 /nfs/dbraw/zinc/92/50/04/1167925004.db2.gz IAYDNJYMJYFPBS-UWVGGRQHSA-N -1 2 317.353 0.663 20 0 DCADLM c1ccc(N2CCN(c3cc(-c4nn[nH]n4)cnn3)CC2)[nH+]c1 ZINC001593576570 1167946599 /nfs/dbraw/zinc/94/65/99/1167946599.db2.gz CYMYEUVQDLGVDB-UHFFFAOYSA-N -1 2 309.337 0.378 20 0 DCADLM Cn1nnc(NS(=O)(=O)c2ccc(Cl)cc2C(=O)[O-])n1 ZINC001601040580 1168575442 /nfs/dbraw/zinc/57/54/42/1168575442.db2.gz DWPBAVNGFCYRSH-UHFFFAOYSA-N -1 2 317.714 0.363 20 0 DCADLM O=C([O-])C(F)(F)CNS(=O)(=O)Cc1noc2ccccc21 ZINC001601661825 1168806981 /nfs/dbraw/zinc/80/69/81/1168806981.db2.gz CCKNCTZIUVPSGY-UHFFFAOYSA-N -1 2 320.273 0.967 20 0 DCADLM O=C([O-])C[C@@H]1C(=O)NCC[N@H+]1CCOc1ccccc1C(=O)[O-] ZINC001601939198 1168942005 /nfs/dbraw/zinc/94/20/05/1168942005.db2.gz JLEZCVMNZOXLDK-LLVKDONJSA-N -1 2 322.317 0.039 20 0 DCADLM O=C([O-])C[C@@H]1C(=O)NCC[N@@H+]1CCOc1ccccc1C(=O)[O-] ZINC001601939198 1168942011 /nfs/dbraw/zinc/94/20/11/1168942011.db2.gz JLEZCVMNZOXLDK-LLVKDONJSA-N -1 2 322.317 0.039 20 0 DCADLM O=C([O-])c1cnc(C(=O)N2CCC[C@H](c3n[nH]c(=O)[nH]3)C2)cn1 ZINC001602508858 1169103173 /nfs/dbraw/zinc/10/31/73/1169103173.db2.gz VTUKMQPTOVWUFW-ZETCQYMHSA-N -1 2 318.293 0.018 20 0 DCADLM C[C@@H]([NH2+]Cc1cccc(-c2nn[nH]n2)n1)[C@H](O)C(F)(F)F ZINC001603668635 1169347724 /nfs/dbraw/zinc/34/77/24/1169347724.db2.gz YWJJNYSASCXNSL-MUWHJKNJSA-N -1 2 302.260 0.663 20 0 DCADLM Cc1cc(-c2nn[nH]n2)cnc1C(=O)N[C@H]1CCc2c[nH+]cn2C1 ZINC001605549102 1169955770 /nfs/dbraw/zinc/95/57/70/1169955770.db2.gz PXQXMZRLGURRBV-NSHDSACASA-N -1 2 324.348 0.511 20 0 DCADLM CO[C@@H](CS(=O)(=O)Nc1ccc(C(=O)[O-])nn1)C1CC1 ZINC001606683343 1170261092 /nfs/dbraw/zinc/26/10/92/1170261092.db2.gz SDROLGMEGRPEFE-VIFPVBQESA-N -1 2 301.324 0.342 20 0 DCADLM Cc1nn(C)c(NS(=O)(=O)c2cc(C(=O)[O-])cn2C)c1C ZINC001608002505 1170544268 /nfs/dbraw/zinc/54/42/68/1170544268.db2.gz HXECEYAYDFAKJS-UHFFFAOYSA-N -1 2 312.351 0.874 20 0 DCADLM Cc1nn(C)c(NS(=O)(=O)c2ccc(C(=O)[O-])nc2)c1C ZINC001608002600 1170544639 /nfs/dbraw/zinc/54/46/39/1170544639.db2.gz JKJUKAJPFQRIGY-UHFFFAOYSA-N -1 2 310.335 0.931 20 0 DCADLM O=C(Nn1c(=O)[n-][nH]c1=O)c1cnc(-c2cccnc2)s1 ZINC001641709111 1171925929 /nfs/dbraw/zinc/92/59/29/1171925929.db2.gz NLXQYNYGBQSOIM-UHFFFAOYSA-N -1 2 304.291 0.592 20 0 DCADLM CN(C[C@@H]1CC[N@@H+]1CCO)C(=O)c1cc(=O)c2ccccc2[nH]1 ZINC001085705409 759220596 /nfs/dbraw/zinc/22/05/96/759220596.db2.gz PDWKTSPAIJYJRE-LBPRGKRZSA-N -1 2 315.373 0.667 20 0 DCADLM NS(=O)(=O)c1ccc(-c2ccc([P@@](=O)([O-])O)cc2)cc1 ZINC001240159855 770236736 /nfs/dbraw/zinc/23/67/36/770236736.db2.gz NCJMJSDBDVMKNE-UHFFFAOYSA-N -1 2 313.271 0.804 20 0 DCADLM NS(=O)(=O)c1ccc(-c2ccc([P@](=O)([O-])O)cc2)cc1 ZINC001240159855 770236743 /nfs/dbraw/zinc/23/67/43/770236743.db2.gz NCJMJSDBDVMKNE-UHFFFAOYSA-N -1 2 313.271 0.804 20 0 DCADLM COC[C@@H](NC(=O)c1cc(C)cc(C=O)c1O)c1nn[n-]n1 ZINC001177828673 770549797 /nfs/dbraw/zinc/54/97/97/770549797.db2.gz PHRLKQBSSGNWST-SNVBAGLBSA-N -1 2 305.294 0.144 20 0 DCADLM CC[N@H+](Cc1nc(=O)n(C)[nH]1)[C@H](C)CNC(=O)c1c[nH]cc1C ZINC001156875683 770949774 /nfs/dbraw/zinc/94/97/74/770949774.db2.gz HWRVTDIGKXVSMV-LLVKDONJSA-N -1 2 320.397 0.385 20 0 DCADLM O=C(N[C@H]1SC(=O)NC1=O)c1cc(F)c(F)c([O-])c1F ZINC001186788863 772090209 /nfs/dbraw/zinc/09/02/09/772090209.db2.gz VJUNURYHYSSCQA-VIFPVBQESA-N -1 2 306.221 0.848 20 0 DCADLM COC(=O)[C@H](CCC(=O)[O-])NC(=O)c1cc(F)c(O)cc1F ZINC001192876019 772967372 /nfs/dbraw/zinc/96/73/72/772967372.db2.gz HWWCYQQKQOPWDY-VIFPVBQESA-N -1 2 317.244 0.807 20 0 DCADLM Cc1cc(COC(=O)[C@@H](CC(=O)[O-])[C@@H](O)C(=O)[O-])cc(C)[nH+]1 ZINC001223426106 775489770 /nfs/dbraw/zinc/48/97/70/775489770.db2.gz YUPMWVDKXKJNQB-CMPLNLGQSA-N -1 2 311.290 0.278 20 0 DCADLM CCOC(=[NH2+])CCCCOC(=O)[C@H](CC(=O)[O-])[C@@H](O)C(=O)[O-] ZINC001224965165 775626846 /nfs/dbraw/zinc/62/68/46/775626846.db2.gz GKUFLOGXIKOPAC-LDYMZIIASA-N -1 2 319.310 0.250 20 0 DCADLM N#Cc1ccc(NS(=O)(=O)c2ccc(CC(=O)[O-])cc2)nc1 ZINC000385786444 972014356 /nfs/dbraw/zinc/01/43/56/972014356.db2.gz MUEXCFFXXPQYKF-UHFFFAOYSA-N -1 2 317.326 0.803 20 0 DCADLM O=C(NCc1nn[nH]n1)c1cc(Br)c(F)cc1[O-] ZINC001362041713 958643337 /nfs/dbraw/zinc/64/33/37/958643337.db2.gz NZYGEEQLZKRIKG-UHFFFAOYSA-N -1 2 316.090 0.737 20 0 DCADLM C[C@@H](CNC(=O)C(F)C(F)(F)F)Nc1ncc(C(=O)[O-])cn1 ZINC001592641283 978622272 /nfs/dbraw/zinc/62/22/72/978622272.db2.gz XZTSFBBNDVNBCK-CAHLUQPWSA-N -1 2 324.234 0.992 20 0 DCADLM C[C@@H](CNC(=O)[C@@H](F)C(F)(F)F)Nc1ncc(C(=O)[O-])cn1 ZINC001592641283 978622274 /nfs/dbraw/zinc/62/22/74/978622274.db2.gz XZTSFBBNDVNBCK-CAHLUQPWSA-N -1 2 324.234 0.992 20 0 DCADLM CC(C)(CC(=O)[O-])NC(=O)c1ccc(-n2[nH]c(=O)[nH]c2=O)cc1 ZINC001590642254 990332560 /nfs/dbraw/zinc/33/25/60/990332560.db2.gz WGFRIDBSGCXRSH-UHFFFAOYSA-N -1 2 320.305 0.249 20 0 DCADLM C[C@@H](C(=O)NC1CCC(C)CC1)[N@H+](CCC(=O)[O-])CC(=O)[O-] ZINC001594317907 999225407 /nfs/dbraw/zinc/22/54/07/999225407.db2.gz DWEMJVNALICAQF-CXQJBGSLSA-N -1 2 314.382 0.931 20 0 DCADLM C[C@@H](C(=O)NC1CCC(C)CC1)[N@@H+](CCC(=O)[O-])CC(=O)[O-] ZINC001594317907 999225413 /nfs/dbraw/zinc/22/54/13/999225413.db2.gz DWEMJVNALICAQF-CXQJBGSLSA-N -1 2 314.382 0.931 20 0 DCADLM C[C@H](C(=O)N1CCC(C)CC1)[N@H+](CCC(=O)[O-])CC(=O)[O-] ZINC001594393973 999484824 /nfs/dbraw/zinc/48/48/24/999484824.db2.gz HPZAXKOCCDJYFC-LLVKDONJSA-N -1 2 300.355 0.495 20 0 DCADLM C[C@H](C(=O)N1CCC(C)CC1)[N@@H+](CCC(=O)[O-])CC(=O)[O-] ZINC001594393973 999484827 /nfs/dbraw/zinc/48/48/27/999484827.db2.gz HPZAXKOCCDJYFC-LLVKDONJSA-N -1 2 300.355 0.495 20 0 DCADLM CCc1nc(CNS(=O)(=O)c2cc(O)cc(F)c2)n[nH]1 ZINC001475330096 1017091704 /nfs/dbraw/zinc/09/17/04/1017091704.db2.gz VYPXUPSKIWUROD-UHFFFAOYSA-N -1 2 300.315 0.690 20 0 DCADLM COC(=O)[C@@H](CC(=O)[O-])NC(=O)c1cc(F)c(O)c(F)c1 ZINC001606323783 1170158434 /nfs/dbraw/zinc/15/84/34/1170158434.db2.gz NMGYNNKIUXMNOE-MRVPVSSYSA-N -1 2 303.217 0.417 20 0 DCADLM CCCOC(=O)CCNS(=O)(=O)c1cc(C(=O)[O-])n(C)c1 ZINC000273723041 211006520 /nfs/dbraw/zinc/00/65/20/211006520.db2.gz QWPSDCPDLSEQHI-UHFFFAOYSA-N -1 2 318.351 0.345 20 0 DCADLM COc1ccc(S(=O)(=O)Nc2ccn(C)n2)cc1C(=O)[O-] ZINC000037560124 395727750 /nfs/dbraw/zinc/72/77/50/395727750.db2.gz DDHZDHJVYNIIPP-UHFFFAOYSA-N -1 2 311.319 0.928 20 0 DCADLM O=C(NCC[N@@H+]1C[C@H]2CC[C@@H](C1)O2)c1cc(F)cc2n[nH]nc21 ZINC000563790325 396777475 /nfs/dbraw/zinc/77/74/75/396777475.db2.gz BTXYAVFWXGLIQT-PHIMTYICSA-N -1 2 319.340 0.690 20 0 DCADLM COc1nn(C)cc1NS(=O)(=O)c1cc(C(=O)[O-])n(C)c1 ZINC000352317102 415131496 /nfs/dbraw/zinc/13/14/96/415131496.db2.gz BALNVCGIHRNCRB-UHFFFAOYSA-N -1 2 314.323 0.266 20 0 DCADLM COCC[N@H+](CC(=O)N(C)C)Cc1cc(=O)[nH]c(C2CC2)n1 ZINC000459304568 416531106 /nfs/dbraw/zinc/53/11/06/416531106.db2.gz 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COC(=O)CC[C@H](NS(=O)(=O)[C@H](C)C(F)(F)F)C(=O)[O-] ZINC000547552607 288057197 /nfs/dbraw/zinc/05/71/97/288057197.db2.gz DESCSCZOOPXQTH-RITPCOANSA-N -1 2 321.273 0.263 20 0 DCADLM CC(C)C[C@H](NC(=O)c1c[nH]c2nc(=O)[nH]c(=O)c-2c1)C(=O)[O-] ZINC000262698347 279191276 /nfs/dbraw/zinc/19/12/76/279191276.db2.gz YGMAWEVLVKQZDD-VIFPVBQESA-N -1 2 320.305 0.665 20 0 DCADLM Cc1nc2cc[nH]n2c(=O)c1CC(=O)OCCCCC(=O)[O-] ZINC000738166198 597842819 /nfs/dbraw/zinc/84/28/19/597842819.db2.gz COOIZHTYNVUIAK-UHFFFAOYSA-N -1 2 307.306 0.672 20 0 DCADLM COc1ccc([N+](=O)[O-])cc1NS(=O)(=O)CCC(=O)[O-] ZINC000020443733 599855306 /nfs/dbraw/zinc/85/53/06/599855306.db2.gz HKMUITXBMFUHJZ-UHFFFAOYSA-N -1 2 304.280 0.820 20 0 DCADLM COc1ccc(NS(=O)(=O)c2cnn(CC(=O)[O-])c2)cn1 ZINC000035651621 600673000 /nfs/dbraw/zinc/67/30/00/600673000.db2.gz WADUGXVMXJSDTC-UHFFFAOYSA-N -1 2 312.307 0.172 20 0 DCADLM N=C1NC(=O)[C@H](CC(=O)N[C@@H](C(=O)[O-])c2ccccc2)S1 ZINC000833087507 600871928 /nfs/dbraw/zinc/87/19/28/600871928.db2.gz 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DCADLM CN1C[C@H](C(=O)NOCCCC(=O)[O-])c2ccccc2C1=O ZINC001606197881 1170108670 /nfs/dbraw/zinc/10/86/70/1170108670.db2.gz NJTBQEWUORMXBP-LBPRGKRZSA-N -1 2 306.318 0.768 20 0 DCADLM c1sc(-c2nn[nH]n2)cc1C[N@@H+]1CCN2CCOC[C@@H]2C1 ZINC001607137928 1170409358 /nfs/dbraw/zinc/40/93/58/1170409358.db2.gz KMKXGPPKSSKTNZ-NSHDSACASA-N -1 2 306.395 0.445 20 0 DCADLM O=C([O-])c1cccc(CC(=O)NCCCc2n[nH]c(=O)[nH]2)c1 ZINC001608364170 1170659560 /nfs/dbraw/zinc/65/95/60/1170659560.db2.gz DANJRPDWJILLFN-UHFFFAOYSA-N -1 2 304.306 0.500 20 0 DCADLM Cc1nc[nH]c(=O)c1CCC(=O)NCC[N@@H+]1CCO[C@H](C)C1 ZINC001771597180 1190434115 /nfs/dbraw/zinc/43/41/15/1190434115.db2.gz JHCNCGONMZVCMR-LLVKDONJSA-N -1 2 308.382 0.260 20 0 DCADLM O=C(N[C@@H]1SC(=O)NC1=O)c1cc(F)c(F)c([O-])c1F ZINC001186788858 772090245 /nfs/dbraw/zinc/09/02/45/772090245.db2.gz VJUNURYHYSSCQA-SECBINFHSA-N -1 2 306.221 0.848 20 0 DCADLM C[NH+]1CCN(c2ccc(C(=O)NCc3nn[nH]n3)c(F)c2)CC1 ZINC001194542781 773204515 /nfs/dbraw/zinc/20/45/15/773204515.db2.gz 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DCADLM CCC(CC)(CNS(=O)(=O)NCC(F)(F)F)C(=O)[O-] ZINC000126694258 158267092 /nfs/dbraw/zinc/26/70/92/158267092.db2.gz VXHZMEKYNNBQJY-UHFFFAOYSA-N -1 2 306.306 0.864 20 0 DCADLM COC(=O)c1sccc1S(=O)(=O)NCc1[nH+]ccn1C ZINC000272368129 287133133 /nfs/dbraw/zinc/13/31/33/287133133.db2.gz OSFQCCFPSWEFDT-UHFFFAOYSA-N -1 2 315.376 0.747 20 0 DCADLM Cn1c[nH+]c(C[N-]S(=O)(=O)c2csnc2C(=O)[O-])c1 ZINC001600989773 1159779575 /nfs/dbraw/zinc/77/95/75/1159779575.db2.gz RFXAKLPJANIXBK-UHFFFAOYSA-N -1 2 302.337 0.053 20 0 DCADLM O=C([O-])[C@H]1CN(C(=O)C2=NN(c3ccccc3)CC2=O)CCO1 ZINC000676213638 547744645 /nfs/dbraw/zinc/74/46/45/547744645.db2.gz FGTFLHAIENOUSY-GFCCVEGCSA-N -1 2 317.301 0.504 20 0 DCADLM CCc1ncc(S(=O)(=O)N[C@H](C)[C@H]2C[N@@H+](C)CCO2)s1 ZINC000680857448 548177076 /nfs/dbraw/zinc/17/70/76/548177076.db2.gz LYJVDULNWUTBPH-NXEZZACHSA-N -1 2 319.452 0.703 20 0 DCADLM Cn1nncc1S(=O)(=O)Nc1ccc(Cl)c(C(=O)[O-])c1 ZINC000682832985 548429692 /nfs/dbraw/zinc/42/96/92/548429692.db2.gz 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COCC[C@H](NC(=O)c1c(C)n[nH]c1Br)C(=O)[O-] ZINC001606857324 1170315673 /nfs/dbraw/zinc/31/56/73/1170315673.db2.gz ZMDAEPQDEJSXQQ-LURJTMIESA-N -1 2 320.143 0.700 20 0 DCADLM Cc1nc(NS(=O)(=O)c2cccc(CC(=O)[O-])c2)nn1C ZINC001607966582 1170535897 /nfs/dbraw/zinc/53/58/97/1170535897.db2.gz VCNCDCXFIJOVRV-UHFFFAOYSA-N -1 2 310.335 0.551 20 0 DCADLM Cn1cc(S(=O)(=O)Nc2c3c(nn2C)CCC3)cc1C(=O)[O-] ZINC001608122296 1170582344 /nfs/dbraw/zinc/58/23/44/1170582344.db2.gz MJVNUSZHXRGYDF-UHFFFAOYSA-N -1 2 324.362 0.746 20 0 DCADLM CC(=O)Nc1ccncc1NS(=O)(=O)c1c[nH]c(C(=O)[O-])c1 ZINC001609625968 1171053986 /nfs/dbraw/zinc/05/39/86/1171053986.db2.gz MZYUXZQHTGYDBB-UHFFFAOYSA-N -1 2 324.318 0.289 20 0 DCADLM Cn1c(C(=O)[O-])ccc1C(=O)N1CCC(c2n[nH]c(=O)[nH]2)CC1 ZINC001610597092 1171262817 /nfs/dbraw/zinc/26/28/17/1171262817.db2.gz PBOUVAFIRCBTNR-UHFFFAOYSA-N -1 2 319.321 0.567 20 0 DCADLM COc1c[nH+]c(NCCOP(=O)([O-])[O-])nc1NC1CC1 ZINC001168586001 752658430 /nfs/dbraw/zinc/65/84/30/752658430.db2.gz COTXSHXXHBXDFD-UHFFFAOYSA-N -1 2 304.243 0.581 20 0 DCADLM C[S@@](=O)c1c[nH]c2nc[nH+]c(NCCOP(=O)([O-])[O-])c12 ZINC001168587009 752659446 /nfs/dbraw/zinc/65/94/46/752659446.db2.gz NKGRARPDTMNJGS-HXUWFJFHSA-N -1 2 320.267 0.168 20 0 DCADLM CC[N@H+](Cc1nc(=O)n(C)[nH]1)[C@H](C)CNC(=O)c1cc(C)on1 ZINC001151721057 769405801 /nfs/dbraw/zinc/40/58/01/769405801.db2.gz NDUKFOSTRMTJST-SECBINFHSA-N -1 2 322.369 0.045 20 0 DCADLM Cn1cncc1NS(=O)(=O)c1ccc(OCC(=O)[O-])cc1 ZINC001192686093 772948318 /nfs/dbraw/zinc/94/83/18/772948318.db2.gz LQHKATOVRGCPCF-UHFFFAOYSA-N -1 2 311.319 0.684 20 0 DCADLM O=C(NCc1n[nH]c(=O)[nH]1)c1c([O-])c(F)c(F)c(F)c1F ZINC001195310734 773374399 /nfs/dbraw/zinc/37/43/99/773374399.db2.gz FBRXNGFIHBCRCC-UHFFFAOYSA-N -1 2 306.175 0.702 20 0 DCADLM O=C([O-])c1ccccc1S(=O)(=O)Nc1c(O)nc[nH]c1=O ZINC001198746329 773970133 /nfs/dbraw/zinc/97/01/33/773970133.db2.gz DOBJLXGRDOFDOT-UHFFFAOYSA-N -1 2 311.275 0.387 20 0 DCADLM CO[C@@H](C(=O)[O-])C(=O)Nc1nccc(Br)c1O ZINC001604440736 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CCOC[C@H](C(=O)OC)[N@@H+](C)CCCNC(=O)C(F)(F)F ZINC001642315858 1171941458 /nfs/dbraw/zinc/94/14/58/1171941458.db2.gz VNZQRWRLWMFJHR-SECBINFHSA-N -1 2 314.304 0.565 20 0 DCADLM COC(=O)[C@H]1CC[N@H+](Cc2nc3c(c(=O)[nH]2)COCC3)[C@H]1C ZINC001647360382 1172838596 /nfs/dbraw/zinc/83/85/96/1172838596.db2.gz AHPCKXAISCGUOD-UWVGGRQHSA-N -1 2 307.350 0.638 20 0 DCADLM O=C([O-])C[C@H](O)C(=O)Oc1[nH]c(=O)nc2nc(Cl)ccc21 ZINC001226556042 775835776 /nfs/dbraw/zinc/83/57/76/775835776.db2.gz HFOFOXGMNPUXSH-YFKPBYRVSA-N -1 2 313.653 0.125 20 0 DCADLM NC(=O)c1ncc(NS(=O)(=O)c2cccc(C(=O)[O-])c2)cn1 ZINC001260184278 947079157 /nfs/dbraw/zinc/07/91/57/947079157.db2.gz XTSCXOFFZNHRMU-UHFFFAOYSA-N -1 2 322.302 0.075 20 0 DCADLM C[N@@H+]1C[C@H](O)C[C@@]1(C)C(=O)Nc1cc(C(=O)OC(C)(C)C)n[nH]1 ZINC001412270818 952727691 /nfs/dbraw/zinc/72/76/91/952727691.db2.gz QXRBOHJOIFKQTG-PSLIRLAXSA-N -1 2 324.381 0.759 20 0 DCADLM CO[C@@H](CC(C)C)CS(=O)(=O)Nc1ccn(CC(=O)[O-])n1 ZINC001593938447 956248784 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O=C([O-])[C@H]1COCCN1C(=O)C1=NN(c2ccccc2)CC1=O ZINC000648450827 418136605 /nfs/dbraw/zinc/13/66/05/418136605.db2.gz LUFUIXBTZWXVNV-LLVKDONJSA-N -1 2 317.301 0.504 20 0 DCADLM Cc1cnn(C)c1S(=O)(=O)Nc1cccc(C(=O)[O-])c1O ZINC000436566594 271599775 /nfs/dbraw/zinc/59/97/75/271599775.db2.gz QQRSRRWOULWJRB-UHFFFAOYSA-N -1 2 311.319 0.933 20 0 DCADLM C[C@@H](C(F)(F)F)S(=O)(=O)N[C@@H](C(=O)[O-])c1cnn(C)c1 ZINC000547550603 288057146 /nfs/dbraw/zinc/05/71/46/288057146.db2.gz VQTCEFDFNNVIQL-CAHLUQPWSA-N -1 2 315.273 0.416 20 0 DCADLM COC(=O)CC[C@@H](NS(=O)(=O)[C@@H](C)C(F)(F)F)C(=O)[O-] ZINC000548547465 288152825 /nfs/dbraw/zinc/15/28/25/288152825.db2.gz DESCSCZOOPXQTH-NTSWFWBYSA-N -1 2 321.273 0.263 20 0 DCADLM Cc1cc(F)ccc1-n1cc([O-])c(C(=O)NCc2nn[nH]n2)n1 ZINC000674359596 547585237 /nfs/dbraw/zinc/58/52/37/547585237.db2.gz AEUZNFVVOIDNFE-UHFFFAOYSA-N -1 2 317.284 0.469 20 0 DCADLM CCc1nnc(NS(=O)(=O)c2c[nH]c(C(=O)[O-])c2)s1 ZINC000232264137 601500672 /nfs/dbraw/zinc/50/06/72/601500672.db2.gz SRNUEHAQNSASAX-UHFFFAOYSA-N -1 2 302.337 0.928 20 0 DCADLM O=C([O-])Cn1cnc(NS(=O)(=O)c2ccc3c(c2)COC3)n1 ZINC000833276661 600987628 /nfs/dbraw/zinc/98/76/28/600987628.db2.gz OZPBZYNEVIIPGW-UHFFFAOYSA-N -1 2 324.318 0.194 20 0 DCADLM O=C([O-])C[C@@H]1CN(C(=O)c2c(O)cc(F)cc2F)CCO1 ZINC000833218026 601760473 /nfs/dbraw/zinc/76/04/73/601760473.db2.gz OVBNNGDQLYGYEE-MRVPVSSYSA-N -1 2 301.245 0.986 20 0 DCADLM N=C1NC(=O)[C@@H](CC(=O)NCC2CCN(C(=O)[O-])CC2)S1 ZINC000831239600 602799526 /nfs/dbraw/zinc/79/95/26/602799526.db2.gz IOUYDVWJENHABI-MRVPVSSYSA-N -1 2 314.367 0.049 20 0 DCADLM C[C@@H]1CN(C(=O)C[C@@H]2SC(=N)NC2=O)CC[C@H]1NC(=O)[O-] ZINC000825984084 602980901 /nfs/dbraw/zinc/98/09/01/602980901.db2.gz SVSRRKLDFBJMCH-PRJMDXOYSA-N -1 2 314.367 0.047 20 0 DCADLM N=C1NC(=O)[C@H](CC(=O)NC[C@H]2CCCCN2C(=O)[O-])S1 ZINC000831239994 603418039 /nfs/dbraw/zinc/41/80/39/603418039.db2.gz LFALFWLRGSSJFH-SFYZADRCSA-N -1 2 314.367 0.192 20 0 DCADLM O=C(NC1C[NH+](C[C@@H]2CCc3ncnn32)C1)c1ccccc1O 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N=C1NC(=O)[C@H](CC(=O)N2CCC[C@H](CNC(=O)[O-])C2)S1 ZINC000831240786 603413172 /nfs/dbraw/zinc/41/31/72/603413172.db2.gz QGAWUSVQPOVEOD-SFYZADRCSA-N -1 2 314.367 0.049 20 0 DCADLM Cn1[nH]c(C[NH2+][C@@H]2CCN(C(=O)CC3(C)CCCC3)C2)nc1=O ZINC000968577721 690325962 /nfs/dbraw/zinc/32/59/62/690325962.db2.gz SJGNWVQJBAFYHD-GFCCVEGCSA-N -1 2 321.425 0.769 20 0 DCADLM C[C@H]([NH2+]CCOc1ccccc1-c1nn[nH]n1)c1ncn(C)n1 ZINC001589961425 1166730898 /nfs/dbraw/zinc/73/08/98/1166730898.db2.gz BDBZIXRJWVLBRL-JTQLQIEISA-N -1 2 314.353 0.725 20 0 DCADLM N=C1NC(=O)C(CC(=O)Nc2cccc(C(=O)[O-])c2N)S1 ZINC001601178155 1168625621 /nfs/dbraw/zinc/62/56/21/1168625621.db2.gz JRWPBYNUYFTCIR-SSDOTTSWSA-N -1 2 308.319 0.462 20 0 DCADLM O=C([O-])[C@H](CF)NC(=O)C1=NN(c2ccc(F)cc2)CC1=O ZINC001601417672 1168738170 /nfs/dbraw/zinc/73/81/70/1168738170.db2.gz ACDDHEFDOZYSDY-VIFPVBQESA-N -1 2 311.244 0.870 20 0 DCADLM O=C([O-])CC[N@H+](CC(=O)[O-])[C@@H]1CCN(c2ccccc2)C1=O ZINC001602004840 1168958517 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CC[N@H+](Cc1nc(=O)n(C)[nH]1)[C@H](C)CNC(=O)c1ccoc1 ZINC001151865203 769434374 /nfs/dbraw/zinc/43/43/74/769434374.db2.gz PGTHRPNGCDRDBX-SNVBAGLBSA-N -1 2 307.354 0.342 20 0 DCADLM COC(=O)c1cccc2[nH]c(OC(=O)[C@H](O)CC(=O)[O-])nc21 ZINC001234040339 769536061 /nfs/dbraw/zinc/53/60/61/769536061.db2.gz ZANGRJUQHWDWHA-MRVPVSSYSA-N -1 2 308.246 0.091 20 0 DCADLM COCn1cc(NS(=O)(=O)c2ccccc2C(=O)[O-])cn1 ZINC001198747166 773970851 /nfs/dbraw/zinc/97/08/51/773970851.db2.gz SOQYQXLXRBIEAM-UHFFFAOYSA-N -1 2 311.319 0.986 20 0 DCADLM O=C([O-])C[C@@H](C(=O)Oc1[nH+]ccc2[nH]ccc21)[C@@H](O)C(=O)[O-] ZINC001230682418 776381105 /nfs/dbraw/zinc/38/11/05/776381105.db2.gz CGHWYDUWJKETGO-GMSGAONNSA-N -1 2 308.246 0.005 20 0 DCADLM CNC(=O)c1[nH]nnc1NC(=O)c1coc(C=CC(=O)[O-])c1 ZINC001593797521 954818874 /nfs/dbraw/zinc/81/88/74/954818874.db2.gz LZDMKJHKNHZTMO-IHWYPQMZSA-N -1 2 305.250 0.107 20 0 DCADLM C[C@@H](NC(=O)[C@H]1CC[C@@H](CCC(=O)[O-])O1)c1nn(C)cc1O ZINC001571112149 961345624 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C[C@H](C(=O)N1C[C@H](C)C[C@@H](C)C1)[N@@H+](CCC(=O)[O-])CC(=O)[O-] ZINC001594221191 998851824 /nfs/dbraw/zinc/85/18/24/998851824.db2.gz KROUGDRKTYRUHL-IJLUTSLNSA-N -1 2 314.382 0.741 20 0 DCADLM O=C(C[N@@H+]1CC[C@@H](c2nn[nH]n2)C1)Nc1ccc(F)c(F)c1 ZINC001473751457 1016965739 /nfs/dbraw/zinc/96/57/39/1016965739.db2.gz VJTWLNIKBRPKOY-MRVPVSSYSA-N -1 2 308.292 0.906 20 0 DCADLM O=C(C[N@H+]1CC[C@@H](c2nn[nH]n2)C1)Nc1ccc(F)c(F)c1 ZINC001473751457 1016965745 /nfs/dbraw/zinc/96/57/45/1016965745.db2.gz VJTWLNIKBRPKOY-MRVPVSSYSA-N -1 2 308.292 0.906 20 0 DCADLM Cc1nnc(C[NH2+]C[C@H](C)N(C)C(=O)c2ncccc2O)[nH]1 ZINC001444599105 1011085394 /nfs/dbraw/zinc/08/53/94/1011085394.db2.gz SHBULUUSDOVHLC-VIFPVBQESA-N -1 2 304.354 0.464 20 0 DCADLM CO[C@@H](C)c1noc(C[NH+]2CCC(Cc3nn[nH]n3)CC2)n1 ZINC001460715094 1012956893 /nfs/dbraw/zinc/95/68/93/1012956893.db2.gz DKBFCQHWKATRNX-VIFPVBQESA-N -1 2 307.358 0.745 20 0 DCADLM COC(=O)c1cc(S(=O)(=O)NCCn2cc[nH+]c2)oc1C ZINC000175788941 396142400 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C[C@H]1C[C@H](C(=O)[O-])CN(S(=O)(=O)NCC(F)(F)F)C1 ZINC000398734625 271219072 /nfs/dbraw/zinc/21/90/72/271219072.db2.gz MOSYIVMYFLPENR-BQBZGAKWSA-N -1 2 304.290 0.426 20 0 DCADLM Cc1ccc(-c2cc(C(=O)OCC(=O)NCC(=O)[O-])[nH]n2)o1 ZINC000821052027 597835465 /nfs/dbraw/zinc/83/54/65/597835465.db2.gz HVHLJVQCOQYASO-UHFFFAOYSA-N -1 2 307.262 0.336 20 0 DCADLM CN(Cc1ccc(NC(=O)NCc2n[nH]c(=O)[nH]2)cc1)C(=O)[O-] ZINC000830836287 602365748 /nfs/dbraw/zinc/36/57/48/602365748.db2.gz SNQQZYXWPSKLAJ-UHFFFAOYSA-N -1 2 320.309 0.942 20 0 DCADLM O=C([O-])NC1CCC(C(=O)NCCCc2n[nH]c(=O)[nH]2)CC1 ZINC000832270710 603942603 /nfs/dbraw/zinc/94/26/03/603942603.db2.gz SUBGMIPMXAMOQJ-UHFFFAOYSA-N -1 2 311.342 0.386 20 0 DCADLM O=C([O-])N1CCc2cc(NC(=O)NCc3n[nH]c(=O)[nH]3)ccc21 ZINC000831730379 604860730 /nfs/dbraw/zinc/86/07/30/604860730.db2.gz FFCDUBZOTYEXDI-UHFFFAOYSA-N -1 2 318.293 0.873 20 0 DCADLM O=C(CC[C@@H]1CCN(C(=O)[O-])C1)NCCCc1n[nH]c(=O)[nH]1 ZINC000833989745 605566839 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O=C(Nn1c(=O)[n-][nH]c1=O)c1cn[nH]c1-c1ccccc1F ZINC000820288681 671188950 /nfs/dbraw/zinc/18/89/50/671188950.db2.gz NWKKRAAQVNNDBX-UHFFFAOYSA-N -1 2 304.241 0.602 20 0 DCADLM C[C@H]1CC[N@H+](CC(=O)N(C)C)C[C@H]1NC(=O)c1ccccc1O ZINC000965269255 689390368 /nfs/dbraw/zinc/39/03/68/689390368.db2.gz OUHDLJDDEDSEAK-GXTWGEPZSA-N -1 2 319.405 0.921 20 0 DCADLM Cc1n[nH]c(C(=O)NCCNC(=O)C(F)C(F)(F)F)c1[O-] ZINC001575026032 1163854459 /nfs/dbraw/zinc/85/44/59/1163854459.db2.gz CCXGYUKLCKRNDM-SSDOTTSWSA-N -1 2 312.223 0.170 20 0 DCADLM Cc1n[nH]c(C(=O)NCCNC(=O)[C@@H](F)C(F)(F)F)c1[O-] ZINC001575026032 1163854465 /nfs/dbraw/zinc/85/44/65/1163854465.db2.gz CCXGYUKLCKRNDM-SSDOTTSWSA-N -1 2 312.223 0.170 20 0 DCADLM CN(C(=O)[C@H]([NH3+])c1cccc(C(F)(F)F)c1)c1nn[nH]n1 ZINC001578368258 1164988404 /nfs/dbraw/zinc/98/84/04/1164988404.db2.gz KKWRQHGOAKFVTJ-MRVPVSSYSA-N -1 2 300.244 0.881 20 0 DCADLM CC(=O)N1CC[N@H+](Cc2cncc(-c3nn[nH]n3)c2)C(C)(C)C1 ZINC001588824709 1166600691 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Cn1cc(C(=O)[O-])cc1S(=O)(=O)Nc1c2c(nn1C)CCC2 ZINC001600940076 1168520910 /nfs/dbraw/zinc/52/09/10/1168520910.db2.gz FIWKNOUCPNYKQS-UHFFFAOYSA-N -1 2 324.362 0.746 20 0 DCADLM O=C([O-])C(F)(F)CNS(=O)(=O)C[C@@H]1CC2(CCC2)CO1 ZINC001601661843 1168808625 /nfs/dbraw/zinc/80/86/25/1168808625.db2.gz CGUUTVHRPDLHMZ-QMMMGPOBSA-N -1 2 313.322 0.585 20 0 DCADLM O=C([O-])c1cnc(NCCCNC(=O)C(F)C(F)(F)F)nc1 ZINC001602532663 1169109517 /nfs/dbraw/zinc/10/95/17/1169109517.db2.gz VZRDWHIVQMPIBX-ZETCQYMHSA-N -1 2 324.234 0.993 20 0 DCADLM O=C([O-])c1cnc(NCCCNC(=O)[C@H](F)C(F)(F)F)nc1 ZINC001602532663 1169109524 /nfs/dbraw/zinc/10/95/24/1169109524.db2.gz VZRDWHIVQMPIBX-ZETCQYMHSA-N -1 2 324.234 0.993 20 0 DCADLM C[N@H+](CC(=O)Nc1sccc1-c1nn[nH]n1)[C@@H]1CCCOC1 ZINC001604711961 1169661384 /nfs/dbraw/zinc/66/13/84/1169661384.db2.gz GELKXHVKLQTYAH-SECBINFHSA-N -1 2 322.394 0.978 20 0 DCADLM C[N@@H+](CC(=O)Nc1sccc1-c1nn[nH]n1)[C@@H]1CCCOC1 ZINC001604711961 1169661386 /nfs/dbraw/zinc/66/13/86/1169661386.db2.gz GELKXHVKLQTYAH-SECBINFHSA-N -1 2 322.394 0.978 20 0 DCADLM CN(C)c1cc(N2C[C@H](C(=O)[O-])C3(CC(C(=O)[O-])C3)C2)nc[nH+]1 ZINC001606050525 1170063595 /nfs/dbraw/zinc/06/35/95/1170063595.db2.gz QPTHLXHYFYTBFU-KGXJWFGYSA-N -1 2 320.349 0.544 20 0 DCADLM CN(C)c1cc(N2C[C@H](C(=O)[O-])C3(CC(C(=O)[O-])C3)C2)[nH+]cn1 ZINC001606050525 1170063598 /nfs/dbraw/zinc/06/35/98/1170063598.db2.gz QPTHLXHYFYTBFU-KGXJWFGYSA-N -1 2 320.349 0.544 20 0 DCADLM COC(=O)C[C@@H](NC(=O)c1cc(F)c(O)c(F)c1)C(=O)[O-] ZINC001606441118 1170203634 /nfs/dbraw/zinc/20/36/34/1170203634.db2.gz YTPNEDYBCGQGOD-MRVPVSSYSA-N -1 2 303.217 0.417 20 0 DCADLM O=C(NCc1c[nH+]c2n1CCC2)c1cccc(-c2nn[nH]n2)n1 ZINC001606841913 1170309230 /nfs/dbraw/zinc/30/92/30/1170309230.db2.gz WPMVQBKVEQJZEY-UHFFFAOYSA-N -1 2 310.321 0.334 20 0 DCADLM Cc1ncc(NC(=O)CC2SC(=N)NC2=O)cc1C(=O)[O-] ZINC001607981601 1170538946 /nfs/dbraw/zinc/53/89/46/1170538946.db2.gz VIBSDBSWHBLUPK-QMMMGPOBSA-N -1 2 308.319 0.583 20 0 DCADLM O=C([O-])c1cn([C@H]2CCN(C(=O)C(F)C(F)(F)F)C2)nn1 ZINC001608959229 1170775790 /nfs/dbraw/zinc/77/57/90/1170775790.db2.gz PIDYIYHKPOKFES-CAHLUQPWSA-N -1 2 310.207 0.650 20 0 DCADLM O=C([O-])c1cn([C@H]2CCN(C(=O)[C@@H](F)C(F)(F)F)C2)nn1 ZINC001608959229 1170775792 /nfs/dbraw/zinc/77/57/92/1170775792.db2.gz PIDYIYHKPOKFES-CAHLUQPWSA-N -1 2 310.207 0.650 20 0 DCADLM CC[C@H](C)C[C@H](NC(=O)Cn1[nH]cc2c(=O)ncnc1-2)C(=O)[O-] ZINC001609906409 1171120281 /nfs/dbraw/zinc/12/02/81/1171120281.db2.gz YLSVPDKIGSJDTB-WPRPVWTQSA-N -1 2 321.337 0.077 20 0 DCADLM CO[C@@H](CC(C)C)CS(=O)(=O)Nc1cnc(C(=O)[O-])cn1 ZINC001610229143 1171201601 /nfs/dbraw/zinc/20/16/01/1171201601.db2.gz HYIMKWBMIRCURZ-VIFPVBQESA-N -1 2 317.367 0.978 20 0 DCADLM O=C([O-])Cc1nnc(NS(=O)(=O)Cc2ccccc2F)[nH]1 ZINC001610798224 1171327170 /nfs/dbraw/zinc/32/71/70/1171327170.db2.gz BIHPKJLRLFVHRS-UHFFFAOYSA-N -1 2 314.298 0.513 20 0 DCADLM O=C(c1ccc2n[nH]c(=S)n2c1)N1CC[C@@H](c2nn[n-]n2)C1 ZINC001643387168 1171973408 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