smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=S(=O)(C=Cc1ccccc1)[N-]c1cccc(S(=O)(=O)N=C2CCCN2)c1 ZINC000021866190 527157577 /nfs/dbraw/zinc/15/75/77/527157577.db2.gz YBPFBBPDRMPWHA-ACCUITESSA-N -1 3 405.501 2.570 50 30 HFEAHM Cc1nnc(SCc2cc(=O)[n-]c(NC(=N)Nc3cccc(Cl)c3)n2)s1 ZINC000001861702 557292772 /nfs/dbraw/zinc/29/27/72/557292772.db2.gz XOKNDWBVBXVVOD-UHFFFAOYSA-N -1 3 407.912 2.934 50 30 HFEAHM CCOc1cc([C@@H]2CC(=O)NC3=C2C(=O)[C@@H](C(=O)OC)[C@@H](C)C3)cc(Cl)c1[O-] ZINC000013147404 558523212 /nfs/dbraw/zinc/52/32/12/558523212.db2.gz ROCPNBZZAAHRMU-QEKSWQHZSA-N -1 3 407.850 2.700 50 30 HFEAHM C/C(=N\N=C1/NC(=O)C[C@@H](C(=O)Nc2ccc(F)cc2)S1)c1ccc([O-])cc1 ZINC000004872083 559194538 /nfs/dbraw/zinc/19/45/38/559194538.db2.gz OQWCUWQQJUGXIA-IMQYADFFSA-N -1 3 400.435 2.872 50 30 HFEAHM C=CCSc1nnc([N-]C(=O)c2cc(S(=O)(=O)N(C)C)ccc2Cl)s1 ZINC000009491521 519089370 /nfs/dbraw/zinc/08/93/70/519089370.db2.gz JDTSXEYAGRWZOX-UHFFFAOYSA-N -1 3 418.953 2.972 50 30 HFEAHM C=CCOc1ccc([C@H]2c3c(=O)[n-]c(=O)[nH]c3NC3=C2C(=O)CC(C)(C)C3)cc1OC ZINC000004535275 557564252 /nfs/dbraw/zinc/56/42/52/557564252.db2.gz BGVXJJLLTLNGFF-QGZVFWFLSA-N -1 3 423.469 2.837 50 30 HFEAHM COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2cccs2)c([O-])c1 ZINC000020309732 568598268 /nfs/dbraw/zinc/59/82/68/568598268.db2.gz WBWOLBLBQRIDSL-SFHVURJKSA-N -1 3 416.499 2.992 50 30 HFEAHM Cc1[n-]c(=O)c(C#N)c(C)c1CCC(=O)Nc1ccc(OCc2nccn2C)cc1 ZINC000040134901 571188100 /nfs/dbraw/zinc/18/81/00/571188100.db2.gz APLFINLXKHWNTA-UHFFFAOYSA-N -1 3 405.458 2.747 50 30 HFEAHM CCOC(=O)c1c([N-]C(=O)C(=O)OC)sc2c1CC[C@@](C#N)(c1ccccc1)C2 ZINC000023308818 559113637 /nfs/dbraw/zinc/11/36/37/559113637.db2.gz ULJQESQILKOCDL-OAQYLSRUSA-N -1 3 412.467 2.987 50 30 HFEAHM Cc1[n-]c(=O)c(C#N)c(C)c1CCC(=O)N[C@@H](c1nc(-c2ccncc2)no1)C(C)C ZINC000058356640 568913758 /nfs/dbraw/zinc/91/37/58/568913758.db2.gz RPVYXXILSBTVJT-LJQANCHMSA-N -1 3 420.473 2.755 50 30 HFEAHM COc1cc(CCNC(=O)CCc2c(C)[n-]c(=O)c(C#N)c2C)ccc1OC(F)F ZINC000012893858 569020138 /nfs/dbraw/zinc/02/01/38/569020138.db2.gz ZKAQSCWQOQAXTG-UHFFFAOYSA-N -1 3 419.428 2.765 50 30 HFEAHM CCN1C(=O)/C(=C/NN=C(C)c2ccccc2[O-])c2ccc(C3=NNC(=O)CC3)cc21 ZINC000252629156 569311392 /nfs/dbraw/zinc/31/13/92/569311392.db2.gz TZLREEYSYBAABC-UICWQCCNSA-N -1 3 417.469 2.728 50 30 HFEAHM O=c1[nH]c2c3cc(F)ccc3[nH]c2c(=O)n1N=Cc1cc(Br)ccc1[O-] ZINC000017045621 527441830 /nfs/dbraw/zinc/44/18/30/527441830.db2.gz VPZPOPLUWGTCJM-IFRROFPPSA-N -1 3 417.194 2.661 50 30 HFEAHM C=C(C)COc1ccc([C@@H](CC(=O)OCC)c2oc(CO)cc(=O)c2[O-])cc1OC ZINC000072324411 558861675 /nfs/dbraw/zinc/86/16/75/558861675.db2.gz OQDSDBSDFAAEKQ-MRXNPFEDSA-N -1 3 418.442 2.886 50 30 biogenic HFEAHM COc1cc(/C=C\C(=O)c2ccc([N-]S(C)(=O)=O)cc2)c([N+](=O)[O-])cc1OC ZINC000098009309 559018382 /nfs/dbraw/zinc/01/83/82/559018382.db2.gz ZUSHXLBPSJIJCN-TWGQIWQCSA-N -1 3 406.416 2.880 50 30 HFEAHM CCOc1cc(/C=C2/S/C(=N/C)N(C)C2=O)cc(I)c1[O-] ZINC000101450778 560795093 /nfs/dbraw/zinc/79/50/93/560795093.db2.gz CCEDHYCADWQTHQ-KTWKVWFASA-N -1 3 418.256 2.927 50 30 HFEAHM O=C([O-])CCCN1C(=O)C(O)=C(C(=O)c2ccccc2)C1c1ccccc1[N+](=O)[O-] ZINC000102864446 560832445 /nfs/dbraw/zinc/83/24/45/560832445.db2.gz NLGVHAZPJYYSMX-SELCWUDQSA-N -1 3 410.382 2.881 50 30 HFEAHM CCOc1cc2c(cc1CNC(=O)CCc1c(C)[n-]c(=O)c(C#N)c1C)O[C@@H](C)C2 ZINC000024501577 560841673 /nfs/dbraw/zinc/84/16/73/560841673.db2.gz NJHSWVIAVBCOLD-ZDUSSCGKSA-N -1 3 409.486 2.835 50 30 HFEAHM CCOc1cc2c(cc1CNC(=O)CCc1c(C)[n-]c(=O)c(C#N)c1C)O[C@H](C)C2 ZINC000024501572 560841720 /nfs/dbraw/zinc/84/17/20/560841720.db2.gz NJHSWVIAVBCOLD-CYBMUJFWSA-N -1 3 409.486 2.835 50 30 HFEAHM C=CCN(Cc1ccc(Cl)s1)C(=O)CC[N-]S(=O)(=O)c1c(C)noc1C ZINC000008244125 568984862 /nfs/dbraw/zinc/98/48/62/568984862.db2.gz JPAGSRBOVRAODN-UHFFFAOYSA-N -1 3 417.940 2.890 50 30 HFEAHM CCOC(=O)c1sc(NC(=O)C(=N[N-]c2cccc([N+](=O)[O-])c2)C(C)=O)nc1C ZINC000252607861 569297678 /nfs/dbraw/zinc/29/76/78/569297678.db2.gz HFSDIGOJVUMDLJ-UHFFFAOYSA-N -1 3 419.419 2.532 50 30 HFEAHM Cc1[n-]c(=O)c(C#N)c(C)c1CCC(=O)NCCc1ccc(Br)s1 ZINC000010502524 571303910 /nfs/dbraw/zinc/30/39/10/571303910.db2.gz GOLWTIJIIFVJNC-UHFFFAOYSA-N -1 3 408.321 2.979 50 30 HFEAHM COc1cc(/C=N/S(=O)(=O)c2ccc(Br)cc2)cc(OC)c1[O-] ZINC000000952562 521998430 /nfs/dbraw/zinc/99/84/30/521998430.db2.gz IOYORRUHDCCDSA-RQZCQDPDSA-N -1 3 400.250 2.980 50 30 HFEAHM O=[N+]([O-])c1cccc(S(=O)(=O)[N-]N=Cc2c[nH]nc2-c2ccc(Cl)cc2)c1 ZINC000032575665 527392664 /nfs/dbraw/zinc/39/26/64/527392664.db2.gz CJEGUTMUBXNNBL-GRSHGNNSSA-N -1 3 405.823 2.951 50 30 HFEAHM C=CCNC(=S)Nc1cccc(NC(=O)C[C@@H](NCc2ccccc2)C(=O)[O-])c1 ZINC000005258971 560551104 /nfs/dbraw/zinc/55/11/04/560551104.db2.gz YOEMNRUTKZHMNK-GOSISDBHSA-N -1 3 412.515 2.731 50 30 HFEAHM C=CCOC(=O)C1=C(C)Nc2[nH]c(=O)[n-]c(=O)c2[C@@H]1c1cccc(C(F)(F)F)c1 ZINC000057531409 568852448 /nfs/dbraw/zinc/85/24/48/568852448.db2.gz NNMBRHQCUWEXHH-CYBMUJFWSA-N -1 3 407.348 2.643 50 30 HFEAHM C=CCOC(=O)C1=C(C)N(C)C(=O)N[C@@H]1c1cc(Br)c([O-])c(OC)c1 ZINC000002059234 569006906 /nfs/dbraw/zinc/00/69/06/569006906.db2.gz RAKKQXOIEKRELQ-CQSZACIVSA-N -1 3 411.252 2.863 50 30 HFEAHM C[C@H](Sc1nc2c(cnn2-c2ccccc2)c(=O)[n-]1)C(=O)NC1(C#N)CCCCC1 ZINC000009336357 571249166 /nfs/dbraw/zinc/24/91/66/571249166.db2.gz YRERPPFKPLAWMC-AWEZNQCLSA-N -1 3 422.514 2.932 50 30 HFEAHM C=CCN1C(=O)[C@@]([N-]S(=O)(=O)c2ccccc2)(C(F)(F)F)N=C1c1ccccc1 ZINC000020624596 518845067 /nfs/dbraw/zinc/84/50/67/518845067.db2.gz IOJVHYVKQMEJMG-GOSISDBHSA-N -1 3 423.416 2.699 50 30 HFEAHM O=C1c2ccccc2C2=C1[C@H](c1ccccc1Br)c1c(=O)[n-]c(=O)[nH]c1N2 ZINC000018201167 527133496 /nfs/dbraw/zinc/13/34/96/527133496.db2.gz GYKZMIRIFFKQHM-ZDUSSCGKSA-N -1 3 422.238 2.991 50 30 HFEAHM CN(/N=C/c1ccc(O)cc1[O-])c1nc(N2CCCCC2)nc(N2CCCCC2)n1 ZINC000004524112 558652521 /nfs/dbraw/zinc/65/25/21/558652521.db2.gz UQJHOEGRWNESNV-PXLXIMEGSA-N -1 3 411.510 2.734 50 30 HFEAHM COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2[nH][n-]c(=O)c2[C@@H]3c2ncc[nH]2)cc1OC ZINC000018197119 560782787 /nfs/dbraw/zinc/78/27/87/560782787.db2.gz AJJLIVZHYKPYQU-PIGZYNQJSA-N -1 3 407.430 2.814 50 30 HFEAHM N#Cc1ncn(Cc2nc(=O)c3c(-c4ccc(Br)cc4)csc3[n-]2)n1 ZINC000021914398 568760044 /nfs/dbraw/zinc/76/00/44/568760044.db2.gz YYGSUJFZKFZGMN-UHFFFAOYSA-N -1 3 413.260 2.926 50 30 HFEAHM COC(=O)[C@]1(O)C(=C([O-])c2ccccc2)C(=O)C(=O)N1c1cccc2ccccc21 ZINC000019153162 568865681 /nfs/dbraw/zinc/86/56/81/568865681.db2.gz CULUFMKLFMSJLO-HSZRJFAPSA-N -1 3 403.390 2.743 50 30 HFEAHM COC(=O)[C@]1(O)C(C(=O)c2ccccc2)=C([O-])C(=O)N1c1cccc2ccccc21 ZINC000019153162 568865682 /nfs/dbraw/zinc/86/56/82/568865682.db2.gz CULUFMKLFMSJLO-HSZRJFAPSA-N -1 3 403.390 2.743 50 30 HFEAHM C=CCOC(=O)C1=C(C)Nc2[nH]c(=O)[n-]c(=O)c2[C@@H]1c1ccccc1C(F)(F)F ZINC000015230823 569004717 /nfs/dbraw/zinc/00/47/17/569004717.db2.gz WPHQJLLRBDQYIL-CYBMUJFWSA-N -1 3 407.348 2.643 50 30 HFEAHM N#CCC1(O)CN(c2ccc(S(=O)(=O)[N-]c3ccccc3Cl)cc2[N+](=O)[O-])C1 ZINC000170601955 569243424 /nfs/dbraw/zinc/24/34/24/569243424.db2.gz SLYRSTXGWMBSMP-UHFFFAOYSA-N -1 3 422.850 2.514 50 30 HFEAHM C=CCOC(=O)C1=C(C)Nc2[nH]c(=O)[n-]c(=O)c2[C@@H]1c1ccc(C(F)(F)F)cc1 ZINC000015230819 518972500 /nfs/dbraw/zinc/97/25/00/518972500.db2.gz XGNJQVIZZDHDNP-CYBMUJFWSA-N -1 3 407.348 2.643 50 30 HFEAHM O=C([N-]CCN1CCCCC1)C(F)(F)[C@]1(F)OC(F)(F)C(F)(F)C1(F)F ZINC000003140154 557450762 /nfs/dbraw/zinc/45/07/62/557450762.db2.gz BUKMZQLQSVGBFQ-LBPRGKRZSA-N -1 3 402.257 2.783 50 30 HFEAHM N=C(Nc1ccc(I)cc1)Nc1nc(C(F)(F)F)cc(=O)[n-]1 ZINC000015745805 558751386 /nfs/dbraw/zinc/75/13/86/558751386.db2.gz UTONCWYNWJNGMN-UHFFFAOYSA-N -1 3 423.136 2.864 50 30 HFEAHM COc1ccc(OC)c(S(=O)(=O)[N-]/N=C\c2ccc(Br)s2)c1 ZINC000017083130 558815606 /nfs/dbraw/zinc/81/56/06/558815606.db2.gz MEGKFZUGNDJNIY-NVNXTCNLSA-N -1 3 405.295 2.840 50 30 HFEAHM CC(C)CNC(=O)c1c(N)n(/N=C/c2ccc(O)c([O-])c2)c2nc3ccccc3nc12 ZINC000005030783 559230837 /nfs/dbraw/zinc/23/08/37/559230837.db2.gz OYBMGBGCPWHMNQ-OPEKNORGSA-N -1 3 418.457 2.846 50 30 HFEAHM Cc1cc([O-])c(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2cccnc2)cc1C ZINC000020309998 568598419 /nfs/dbraw/zinc/59/84/19/568598419.db2.gz QRJNGNVWIXUAPP-FQEVSTJZSA-N -1 3 409.486 2.934 50 30 HFEAHM O=C(N=C1C=CC(C(=O)Nc2cc(Cl)ccc2[O-])C=C1)N[C@H]1CCS(=O)(=O)C1 ZINC000334158553 568863217 /nfs/dbraw/zinc/86/32/17/568863217.db2.gz UTFXXTIONONYTR-AWEZNQCLSA-N -1 3 423.878 2.691 50 30 HFEAHM C=CCn1c(SCC(=O)Nc2ccc3[nH]c(=O)[nH]c3c2)nnc1-c1ccccc1[O-] ZINC000009235813 568986333 /nfs/dbraw/zinc/98/63/33/568986333.db2.gz QOBLEQAKXPEACL-UHFFFAOYSA-N -1 3 422.470 2.737 50 30 HFEAHM C=CC[N-]S(=O)(=O)c1cc(C(=O)NCc2ccc(OC)c(OC)c2)ccc1Cl ZINC000033028255 518955392 /nfs/dbraw/zinc/95/53/92/518955392.db2.gz ZQFKXJILHMUEPM-UHFFFAOYSA-N -1 3 424.906 2.752 50 30 HFEAHM Cc1sc(NN=Cc2cc(C)ccc2OS(=O)(=O)c2ccccc2)nc1[O-] ZINC000013132632 569211519 /nfs/dbraw/zinc/21/15/19/569211519.db2.gz SIMURZMYWZAWSJ-CYBMUJFWSA-N -1 3 403.485 2.704 50 30 HFEAHM CCOc1cc(/C=C2/S/C(=N\C)N(C)C2=O)cc(I)c1[O-] ZINC000000980673 557130395 /nfs/dbraw/zinc/13/03/95/557130395.db2.gz CCEDHYCADWQTHQ-ZKEQRUKQSA-N -1 3 418.256 2.927 50 30 HFEAHM CCOc1cc([C@@H]2CC(=O)NC3=C2C(=O)[C@@H](C(=O)OC)[C@H](C)C3)cc(Cl)c1[O-] ZINC000004435036 557555067 /nfs/dbraw/zinc/55/50/67/557555067.db2.gz ROCPNBZZAAHRMU-RBIVETJNSA-N -1 3 407.850 2.700 50 30 HFEAHM COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2[nH][n-]c(=O)c2[C@H]3c2ncc[nH]2)cc1OC ZINC000018197122 560782792 /nfs/dbraw/zinc/78/27/92/560782792.db2.gz AJJLIVZHYKPYQU-DIFFPNOSSA-N -1 3 407.430 2.814 50 30 HFEAHM O=C1CSC(=NN=Cc2ccccc2OS(=O)(=O)c2ccc(Cl)cc2)[N-]1 ZINC000252624088 569051322 /nfs/dbraw/zinc/05/13/22/569051322.db2.gz PGBIJRGGHFRXFM-UHFFFAOYSA-N -1 3 409.876 2.661 50 30 HFEAHM O=c1[nH]c2cc3c(cc2cc1C=N[N-]c1nnc2c4ccccc4[nH]c2n1)OCCO3 ZINC000008768094 571115957 /nfs/dbraw/zinc/11/59/57/571115957.db2.gz AZGLIKBTJZIVGB-LSHDLFTRSA-N -1 3 413.397 2.565 50 30 HFEAHM C=CCN1C(=O)[C@]([N-]S(=O)(=O)c2ccccc2)(C(F)(F)F)N=C1c1ccccc1 ZINC000020624599 518847664 /nfs/dbraw/zinc/84/76/64/518847664.db2.gz IOJVHYVKQMEJMG-SFHVURJKSA-N -1 3 423.416 2.699 50 30 HFEAHM C=CCOC(=O)C1=C(C)Nc2[nH]c(=O)[n-]c(=O)c2[C@H]1c1ccc(C(F)(F)F)cc1 ZINC000015230821 518972152 /nfs/dbraw/zinc/97/21/52/518972152.db2.gz XGNJQVIZZDHDNP-ZDUSSCGKSA-N -1 3 407.348 2.643 50 30 HFEAHM COc1ccc(OC)c(S(=O)(=O)[N-]/N=C\c2ccc(OC(C)C)c(OC)c2)c1 ZINC000032575725 524875186 /nfs/dbraw/zinc/87/51/86/524875186.db2.gz KGJLCDIPFRLUGV-NDENLUEZSA-N -1 3 408.476 2.812 50 30 HFEAHM O=S(=O)(Cc1ccccc1)[N-]/N=C/c1cccc(I)c1 ZINC000001159564 557217325 /nfs/dbraw/zinc/21/73/25/557217325.db2.gz HQTSZDJQJULXFM-MHWRWJLKSA-N -1 3 400.241 2.745 50 30 HFEAHM CN(C)c1ccc(/C=N/N=C2/SC(CC(=O)[O-])C(=O)N2c2ccc(O)cc2)cc1 ZINC000004140264 557519327 /nfs/dbraw/zinc/51/93/27/557519327.db2.gz IMDXISWNILORIK-YQNHELEFSA-N -1 3 412.471 2.771 50 30 HFEAHM COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2[nH][n-]c(=O)c2[C@H]3c2ncc[nH]2)cc1OC ZINC000018197120 560782818 /nfs/dbraw/zinc/78/28/18/560782818.db2.gz AJJLIVZHYKPYQU-GTNSWQLSSA-N -1 3 407.430 2.814 50 30 HFEAHM COc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@H]2c2ccc(F)cc2)c([O-])c1 ZINC000020309648 568598234 /nfs/dbraw/zinc/59/82/34/568598234.db2.gz OBQRORFWHQFYDW-IBGZPJMESA-N -1 3 414.433 2.680 50 30 HFEAHM CC([O-])=C1C=CC(=NC(=O)c2cccc(NC(=O)N[C@H]3CCS(=O)(=O)C3)c2)C=C1 ZINC000334158208 568862821 /nfs/dbraw/zinc/86/28/21/568862821.db2.gz YEVHOJRRMGKGHK-SFHVURJKSA-N -1 3 415.471 2.534 50 30 HFEAHM COc1cc(C=NN2C(=S)N=NC2c2ccccn2)cc(Br)c1[O-] ZINC000001474265 557269780 /nfs/dbraw/zinc/26/97/80/557269780.db2.gz UNARRWKLDNBCIY-QGMBQPNBSA-N -1 3 406.265 2.988 50 30 HFEAHM O=C([N-]CCN1CCCCC1)C(F)(F)[C@@]1(F)OC(F)(F)C(F)(F)C1(F)F ZINC000003140155 557450818 /nfs/dbraw/zinc/45/08/18/557450818.db2.gz BUKMZQLQSVGBFQ-GFCCVEGCSA-N -1 3 402.257 2.783 50 30 HFEAHM Cc1cc([O-])c(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2ccncc2)cc1C ZINC000020310023 558354854 /nfs/dbraw/zinc/35/48/54/558354854.db2.gz AQIRCAKKZDKWBO-FQEVSTJZSA-N -1 3 409.486 2.934 50 30 HFEAHM O=[N+]([O-])c1ccc(S(=O)(=O)[N-]N=Cc2c[nH]nc2-c2ccc(Cl)cc2)cc1 ZINC000017083271 558815712 /nfs/dbraw/zinc/81/57/12/558815712.db2.gz BEDJYCBXVLKHKC-VXLYETTFSA-N -1 3 405.823 2.951 50 30 HFEAHM CC1(C)CC(=O)C2=C(C1)Nc1[nH]c(=O)[n-]c(=O)c1[C@H]2c1ccc(OC(F)F)cc1 ZINC000018114786 558831299 /nfs/dbraw/zinc/83/12/99/558831299.db2.gz VUYBIHFNIYZNAK-ZDUSSCGKSA-N -1 3 403.385 2.865 50 30 HFEAHM [O-]c1ccc(Cl)cc1C=NN=c1nc(N2CCCCC2)[nH]c(N2CCOCC2)n1 ZINC000005201221 560537319 /nfs/dbraw/zinc/53/73/19/560537319.db2.gz DSOQWKDZUBKELN-FYJGNVAPSA-N -1 3 417.901 2.504 50 30 HFEAHM [O-]c1ccc(Cl)cc1CN=Nc1nc(N2CCCCC2)nc(N2CCOCC2)n1 ZINC000005201221 560537320 /nfs/dbraw/zinc/53/73/20/560537320.db2.gz DSOQWKDZUBKELN-FYJGNVAPSA-N -1 3 417.901 2.504 50 30 HFEAHM C=CCOc1ccc(C(=O)N2CCC([N-]S(=O)(=O)c3cccs3)CC2)cc1 ZINC000030183613 519025204 /nfs/dbraw/zinc/02/52/04/519025204.db2.gz CKBMBCAJEASDPK-UHFFFAOYSA-N -1 3 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569066155 /nfs/dbraw/zinc/06/61/55/569066155.db2.gz MXOQQHYCJAOHAR-DHRITJCHSA-N -1 3 420.473 2.774 50 30 HFEAHM CCCS(=O)(=O)N1CCC[C@H](C(=O)Nc2n[n-]c(-c3ccccc3OC)n2)C1 ZINC000040154208 520524226 /nfs/dbraw/zinc/52/42/26/520524226.db2.gz ARSRBRQZZFZGHM-ZDUSSCGKSA-N -1 3 407.496 2.520 50 30 HFEAHM COc1ccccc1-c1nc(NC(=O)Cn2nc(-c3ccccc3)ccc2=O)n[n-]1 ZINC000052779252 524276905 /nfs/dbraw/zinc/27/69/05/524276905.db2.gz GOOZSASZSDDRTM-UHFFFAOYSA-N -1 3 402.414 2.992 50 30 HFEAHM COc1cc(/C=N/N2C(=O)[C@@H]3[C@@H](C2=O)[C@@H]2C=C[C@H]3CC2)cc(Br)c1[O-] ZINC000015162040 558726311 /nfs/dbraw/zinc/72/63/11/558726311.db2.gz QNEWOBXQZVZESB-DCTHBYKBSA-N -1 3 405.248 2.694 50 30 HFEAHM COc1ccc(N2C(=O)C[C@@H](SC(=N)NN=C(C)c3ccccc3[O-])C2=O)cc1 ZINC000100344795 559195839 /nfs/dbraw/zinc/19/58/39/559195839.db2.gz XDXZFJRTEKOUBV-ORWNMUSCSA-N -1 3 412.471 2.714 50 30 HFEAHM Cn1c(=O)cc(Sc2nc(Cl)ccc2/N=C/c2ccc([O-])cc2)n(C)c1=O ZINC000100687408 559256277 /nfs/dbraw/zinc/25/62/77/559256277.db2.gz 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CCOC(=O)CCc1c(C)nc(NC(=N)Nc2cccc(C(F)(F)F)c2)[n-]c1=O ZINC000013634127 558553362 /nfs/dbraw/zinc/55/33/62/558553362.db2.gz ZEIIRVBPMDBCJM-UHFFFAOYSA-N -1 3 411.384 2.651 50 30 HFEAHM C/C(=N\N=C1/NC(=O)C[C@H](C(=O)Nc2ccc(F)cc2)S1)c1ccc([O-])cc1 ZINC000004872082 559194498 /nfs/dbraw/zinc/19/44/98/559194498.db2.gz OQWCUWQQJUGXIA-BRUSPLQXSA-N -1 3 400.435 2.872 50 30 HFEAHM O=S(=O)(c1ccc(N=C([S-])NN=Cc2ccccn2)cc1)N1CCCCC1 ZINC000001048174 557157847 /nfs/dbraw/zinc/15/78/47/557157847.db2.gz VRKITJHLGBFEGG-XSFVSMFZSA-N -1 3 403.533 2.988 50 30 HFEAHM C=CCn1c(=O)c2ccc(C(=O)NCc3ccccc3CN(C)C)cc2[n-]c1=S ZINC000024083502 519197002 /nfs/dbraw/zinc/19/70/02/519197002.db2.gz NZMMEMQNPCCLKE-UHFFFAOYSA-N -1 3 408.527 2.863 50 30 HFEAHM Cc1cc([O-])c(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2ccncc2)cc1C ZINC000020310026 558354805 /nfs/dbraw/zinc/35/48/05/558354805.db2.gz AQIRCAKKZDKWBO-HXUWFJFHSA-N -1 3 409.486 2.934 50 30 HFEAHM Cc1sc(NN=Cc2cc(C)ccc2OS(=O)(=O)c2ccccc2)nc1[O-] ZINC000013132631 558520405 /nfs/dbraw/zinc/52/04/05/558520405.db2.gz SIMURZMYWZAWSJ-MDBUFAAASA-N -1 3 403.485 2.704 50 30 HFEAHM CC[C@@H](C)NC(=O)c1c(N)n(/N=C/c2ccc(O)c([O-])c2)c2nc3ccccc3nc12 ZINC000001272856 568910015 /nfs/dbraw/zinc/91/00/15/568910015.db2.gz CECFWWMKOHHHLG-IVWKQIGUSA-N -1 3 418.457 2.988 50 30 HFEAHM Cc1[n-]c(=O)c(C#N)c(C)c1CCC(=O)N1CCCN(C)c2nc3ccccc3nc21 ZINC000012932318 569405019 /nfs/dbraw/zinc/40/50/19/569405019.db2.gz VEVYAAGBETWBLD-UHFFFAOYSA-N -1 3 416.485 2.612 50 30 HFEAHM C#CCOc1c(Br)cc(/C=C2\SC([N-]C(C)=O)=NC2=O)cc1OCC ZINC000009057076 571216867 /nfs/dbraw/zinc/21/68/67/571216867.db2.gz JXNIDIVIAMWZNJ-ZROIWOOFSA-N -1 3 423.288 2.966 50 30 HFEAHM C=CC[N-]S(=O)(=O)c1cc(C(=O)NCc2ccc(C(=O)OC)cc2)ccc1Cl ZINC000009835119 571287761 /nfs/dbraw/zinc/28/77/61/571287761.db2.gz QTHBWRIGFZVHER-UHFFFAOYSA-N -1 3 422.890 2.521 50 30 HFEAHM C=CCN1C(=O)[C@@]2(SC([N-]C(C)=O)=NN2C(C)=O)c2ccc(Cl)c(Cl)c21 ZINC000009872276 518844688 /nfs/dbraw/zinc/84/46/88/518844688.db2.gz URTOTUJZYZTFGC-INIZCTEOSA-N 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Cc1cc(C)c(NC(=O)CN(C)C(=O)CCc2c(C)[n-]c(=O)c(C#N)c2C)c(C)c1 ZINC000015768611 568996093 /nfs/dbraw/zinc/99/60/93/568996093.db2.gz KVYYGIHIHNVHCE-UHFFFAOYSA-N -1 3 408.502 2.818 50 30 HFEAHM CCCS(=O)(=O)N1CCC[C@@H](C(=O)Nc2n[n-]c(-c3ccccc3OC)n2)C1 ZINC000040154209 520521049 /nfs/dbraw/zinc/52/10/49/520521049.db2.gz ARSRBRQZZFZGHM-CYBMUJFWSA-N -1 3 407.496 2.520 50 30 HFEAHM O=C([O-])CC1S/C(=N/N=C/c2ccc([N+](=O)[O-])cc2)N(c2ccc(O)cc2)C1=O ZINC000009013877 557819333 /nfs/dbraw/zinc/81/93/33/557819333.db2.gz VKOHOWTVNACYHL-FXFXPHPQSA-N -1 3 414.399 2.614 50 30 HFEAHM COc1cc(C=NN2C(=S)N=NC2c2cc(C)[nH]n2)cc(Br)c1[O-] ZINC000005690956 560785827 /nfs/dbraw/zinc/78/58/27/560785827.db2.gz HHMIHOIOENFGNG-OMCISZLKSA-N -1 3 409.269 2.624 50 30 HFEAHM CCOC([O-])=NC(=O)C(C#N)=CNCCNc1ncc(C(F)(F)F)cc1Cl ZINC000020219084 568594878 /nfs/dbraw/zinc/59/48/78/568594878.db2.gz VMUHWEWBBSYXTD-CFUGZAJTSA-N -1 3 405.764 2.649 50 30 HFEAHM COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2cccs2)c([O-])c1 ZINC000020309729 568598136 /nfs/dbraw/zinc/59/81/36/568598136.db2.gz WBWOLBLBQRIDSL-GOSISDBHSA-N -1 3 416.499 2.992 50 30 HFEAHM Cc1cc([O-])c(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2cccnc2)cc1C ZINC000020310000 568598426 /nfs/dbraw/zinc/59/84/26/568598426.db2.gz QRJNGNVWIXUAPP-HXUWFJFHSA-N -1 3 409.486 2.934 50 30 HFEAHM CCc1ccc(/C=C2\Oc3c(ccc([O-])c3CN[C@H]3CCS(=O)(=O)C3)C2=O)cc1 ZINC000057312354 568826548 /nfs/dbraw/zinc/82/65/48/568826548.db2.gz GHNCAWWWNMMTRL-VBNMEBLOSA-N -1 3 413.495 2.848 50 30 HFEAHM C=CCOC(=O)C1=C(C)Nc2[nH]c(=O)[n-]c(=O)c2[C@H]1c1ccc(Cl)c(Cl)c1 ZINC000004278890 568958318 /nfs/dbraw/zinc/95/83/18/568958318.db2.gz AHDWBTMQVXXUBO-ZDUSSCGKSA-N -1 3 408.241 2.931 50 30 HFEAHM N#Cc1c(COC(=O)CC[N-]S(=O)(=O)c2ccc(F)c(F)c2)cn2ccccc12 ZINC000032898781 526518510 /nfs/dbraw/zinc/51/85/10/526518510.db2.gz JLGKQEXONZYZHK-UHFFFAOYSA-N -1 3 419.409 2.501 50 30 HFEAHM CCOc1cc([C@@H]2CC(=O)NC3=C2C(=O)[C@H](C(=O)OC)[C@H](C)C3)cc(Cl)c1[O-] ZINC000004435027 557555039 /nfs/dbraw/zinc/55/50/39/557555039.db2.gz ROCPNBZZAAHRMU-SEFYAATASA-N -1 3 407.850 2.700 50 30 HFEAHM COc1ccc([N+](=O)[O-])cc1S(=O)(=O)[N-]CC#Cc1ccc(C(F)(F)F)cc1 ZINC000072313977 558841183 /nfs/dbraw/zinc/84/11/83/558841183.db2.gz ZLIGQNORXKNEAM-UHFFFAOYSA-N -1 3 414.361 2.952 50 30 HFEAHM Cc1[n-]c(=O)c(C#N)c(C)c1CCC(=O)Nc1nc2cc3c(cc2s1)OCCO3 ZINC000011751943 559257480 /nfs/dbraw/zinc/25/74/80/559257480.db2.gz YFMOVUQVLZIFPB-UHFFFAOYSA-N -1 3 410.455 2.816 50 30 HFEAHM CCc1ccc(/C=C2\Oc3c(ccc([O-])c3CN[C@@H]3CCS(=O)(=O)C3)C2=O)cc1 ZINC000057312351 568826606 /nfs/dbraw/zinc/82/66/06/568826606.db2.gz GHNCAWWWNMMTRL-IWEBCOIVSA-N -1 3 413.495 2.848 50 30 HFEAHM C=CCOC(=O)C1=C(C)N(C)C(=O)N[C@H]1c1cc(Br)c([O-])c(OC)c1 ZINC000002059235 569006942 /nfs/dbraw/zinc/00/69/42/569006942.db2.gz RAKKQXOIEKRELQ-AWEZNQCLSA-N -1 3 411.252 2.863 50 30 HFEAHM CCOC(=O)[C@@H](Cc1ccccc1)N(CC)C(=O)CCc1c(C)[n-]c(=O)c(C#N)c1C ZINC000170598000 569242296 /nfs/dbraw/zinc/24/22/96/569242296.db2.gz VFDPEGFQOPCMJU-OAQYLSRUSA-N -1 3 423.513 2.819 50 30 HFEAHM Cc1ccc(S(=O)(=O)N/N=C/c2cc(Br)ccc2[O-])cc1[N+](=O)[O-] ZINC000013856413 558598478 /nfs/dbraw/zinc/59/84/78/558598478.db2.gz KLQDTRQXHQTMNE-LZYBPNLTSA-N -1 3 414.237 2.684 50 30 HFEAHM COc1ccccc1NC(=O)[C@@H]1CC(=O)[N-]/C(=N\N=C(/C)c2ccc(O)cc2)S1 ZINC000004615240 558858803 /nfs/dbraw/zinc/85/88/03/558858803.db2.gz LTAPXRKWPABSDC-FZJZADEZSA-N -1 3 412.471 2.741 50 30 HFEAHM O=C([O-])CCCN1C(=O)C(O)=C(C(=O)c2ccccc2)C1c1ccccc1[N+](=O)[O-] ZINC000102864443 560832429 /nfs/dbraw/zinc/83/24/29/560832429.db2.gz NLGVHAZPJYYSMX-GHNGSUTGSA-N -1 3 410.382 2.881 50 30 HFEAHM O=C(N=C1C=CC(C(=O)Nc2cc(Cl)ccc2[O-])C=C1)N[C@@H]1CCS(=O)(=O)C1 ZINC000334158554 568863206 /nfs/dbraw/zinc/86/32/06/568863206.db2.gz UTFXXTIONONYTR-CQSZACIVSA-N -1 3 423.878 2.691 50 30 HFEAHM CCN1C(=O)/C(=C\NN=C(C)c2ccccc2[O-])c2ccc(C3=NNC(=O)CC3)cc21 ZINC000252629155 569311429 /nfs/dbraw/zinc/31/14/29/569311429.db2.gz TZLREEYSYBAABC-PMRFTCLJSA-N -1 3 417.469 2.728 50 30 HFEAHM O=[N+]([O-])c1ccc(NCC/N=C/c2cc(Br)ccc2[O-])cc1NCCO ZINC000009553915 571268273 /nfs/dbraw/zinc/26/82/73/571268273.db2.gz RBNPDKTZSLMUJC-YBFXNURJSA-N -1 3 423.267 2.998 50 30 HFEAHM C=CCN1C(=O)[C@]2(SC([N-]C(C)=O)=NN2C(C)=O)c2ccc(Cl)c(Cl)c21 ZINC000009872273 571289122 /nfs/dbraw/zinc/28/91/22/571289122.db2.gz URTOTUJZYZTFGC-MRXNPFEDSA-N -1 3 413.286 2.681 50 30 HFEAHM CCOc1cc(/C=C2\S/C(=N\C)N(C)C2=O)cc(I)c1[O-] ZINC000101450781 560795155 /nfs/dbraw/zinc/79/51/55/560795155.db2.gz CCEDHYCADWQTHQ-YMUFLGGNSA-N -1 3 418.256 2.927 50 30 HFEAHM CCOC([O-])=NC(=O)C(C#N)=CNCCNc1ncc(C(F)(F)F)cc1Cl ZINC000020219083 568594905 /nfs/dbraw/zinc/59/49/05/568594905.db2.gz VMUHWEWBBSYXTD-MCTRZUOISA-N -1 3 405.764 2.649 50 30 HFEAHM CC([O-])=C1C=CC(=NC(=O)c2cccc(NC(=O)N[C@@H]3CCS(=O)(=O)C3)c2)C=C1 ZINC000334158207 568862736 /nfs/dbraw/zinc/86/27/36/568862736.db2.gz YEVHOJRRMGKGHK-GOSISDBHSA-N -1 3 415.471 2.534 50 30 HFEAHM COc1ccc([C@H](CNC(=O)CCc2c(C)[n-]c(=O)c(C#N)c2C)N2CCCC2)cc1 ZINC000012882752 569019064 /nfs/dbraw/zinc/01/90/64/569019064.db2.gz UJXNNUQYTVFOBU-QFIPXVFZSA-N -1 3 422.529 2.758 50 30 HFEAHM CCOc1cc(/C=N/NC2=NS(=O)(=O)c3ccccc32)cc(Br)c1[O-] ZINC000009850848 571288291 /nfs/dbraw/zinc/28/82/91/571288291.db2.gz GJMSTRKFOZFOBR-GIJQJNRQSA-N -1 3 424.276 2.626 50 30 HFEAHM Cc1[n-]c(=O)c(C#N)c(C)c1CCC(=O)O[C@H](C)C(=O)N1CCCc2ccccc21 ZINC000032860301 525404293 /nfs/dbraw/zinc/40/42/93/525404293.db2.gz VPWJKUZXHOZVRG-MRXNPFEDSA-N -1 3 407.470 2.707 50 30 HFEAHM Cc1nnc(SCc2cc(=O)[n-]c(NC(=N)Nc3ccc(C)cc3C)n2)s1 ZINC000002191149 557325104 /nfs/dbraw/zinc/32/51/04/557325104.db2.gz KCSCWUBVNMKIKN-UHFFFAOYSA-N -1 3 401.521 2.897 50 30 HFEAHM CC1(C)CC(=O)C2=C(C1)Nc1[nH]c(=O)[n-]c(=O)c1[C@@H]2c1ccc(OC(F)F)cc1 ZINC000018153177 558832306 /nfs/dbraw/zinc/83/23/06/558832306.db2.gz VUYBIHFNIYZNAK-CYBMUJFWSA-N -1 3 403.385 2.865 50 30 HFEAHM C#CCNC(=O)c1cccc(S(=O)(=O)[N-]c2cc(C)ccc2Br)c1 ZINC000012548597 568851742 /nfs/dbraw/zinc/85/17/42/568851742.db2.gz XUUQOZVDAMECRB-UHFFFAOYSA-N -1 3 407.289 2.921 50 30 HFEAHM Cc1c(C#N)c([N-]C(=O)c2nn(C)c(C)c2Br)sc1C(=O)N(C)C ZINC000002778776 568923584 /nfs/dbraw/zinc/92/35/84/568923584.db2.gz NUGMIMAZPPJALN-UHFFFAOYSA-N -1 3 410.297 2.687 50 30 HFEAHM C[C@H](OC(=O)c1cccc([N-]S(C)(=O)=O)c1)C(=O)Nc1ccc2c(c1)OCO2 ZINC000006144274 569014417 /nfs/dbraw/zinc/01/44/17/569014417.db2.gz GQTZSMOGHPNFOJ-NSHDSACASA-N -1 3 406.416 2.620 50 30 HFEAHM CCOC(=O)[C@H](Cc1ccccc1)N(CC)C(=O)CCc1c(C)[n-]c(=O)c(C#N)c1C ZINC000170597999 569242280 /nfs/dbraw/zinc/24/22/80/569242280.db2.gz VFDPEGFQOPCMJU-NRFANRHFSA-N -1 3 423.513 2.819 50 30 HFEAHM COc1cc(C=NN2C(=S)N=NC2c2ccncc2)cc(Br)c1[O-] ZINC000001288064 522000618 /nfs/dbraw/zinc/00/06/18/522000618.db2.gz FETOKDUXIZSAMW-QGMBQPNBSA-N -1 3 406.265 2.988 50 30 HFEAHM COCCCNC(=O)c1c(N)n(/N=C/c2cccc([O-])c2)c2nc3ccccc3nc21 ZINC000002251770 557331277 /nfs/dbraw/zinc/33/12/77/557331277.db2.gz LBIXZULMAYTRSB-DHRITJCHSA-N -1 3 418.457 2.521 50 30 HFEAHM COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2ccccc2)c([O-])c1 ZINC000020309823 568598302 /nfs/dbraw/zinc/59/83/02/568598302.db2.gz ARVFBWVNPJMONG-FQEVSTJZSA-N -1 3 410.470 2.931 50 30 HFEAHM C=CCn1c(SCC(=O)Nc2nnc(CC)s2)nnc1-c1ccccc1[O-] ZINC000008971354 568985358 /nfs/dbraw/zinc/98/53/58/568985358.db2.gz KHAUMXOKQDAEPD-UHFFFAOYSA-N -1 3 402.505 2.981 50 30 HFEAHM N#Cc1ccsc1NC(=O)CSc1nc2c(cnn2-c2ccccc2)c(=O)[n-]1 ZINC000009377797 571253149 /nfs/dbraw/zinc/25/31/49/571253149.db2.gz GFMNTONZTZFMDO-UHFFFAOYSA-N -1 3 408.468 2.773 50 30 HFEAHM COc1ccc(OC)c(S(=O)(=O)[N-]N=Cc2c[nH]nc2-c2ccc(F)cc2)c1 ZINC000032575628 524875083 /nfs/dbraw/zinc/87/50/83/524875083.db2.gz DZFCZDQXQNGQTC-NHDPSOOVSA-N -1 3 404.423 2.545 50 30 HFEAHM Cc1ccc(S(=O)(=O)N2CCC[C@H]2C(=O)Nc2cccc(-c3nnn[n-]3)c2)cc1 ZINC000038599652 525535871 /nfs/dbraw/zinc/53/58/71/525535871.db2.gz NBIUXBZVHIOMHG-KRWDZBQOSA-N -1 3 412.475 2.616 50 30 HFEAHM Cc1ccc(S(=O)(=O)N2CCC[C@H]2C(=O)Nc2cccc(-c3nn[n-]n3)c2)cc1 ZINC000038599652 525535888 /nfs/dbraw/zinc/53/58/88/525535888.db2.gz NBIUXBZVHIOMHG-KRWDZBQOSA-N -1 3 412.475 2.616 50 30 HFEAHM CN(C)c1ccc(/C=N/N=C2/SC(CC(=O)[O-])C(=O)N2c2ccc(O)cc2)cc1 ZINC000004140263 557519334 /nfs/dbraw/zinc/51/93/34/557519334.db2.gz IMDXISWNILORIK-YVVRBFERSA-N -1 3 412.471 2.771 50 30 HFEAHM C=CCSc1nc2c(c(=O)[n-]1)C(C(=O)Nc1ccc(F)c(Cl)c1)CC(=O)N2 ZINC000046074494 568426720 /nfs/dbraw/zinc/42/67/20/568426720.db2.gz BXCWOIVRKKEQTO-VIFPVBQESA-N -1 3 408.842 2.905 50 30 HFEAHM