smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name N#CCOc1ccc2[nH]cc([C@@H](C(=O)[O-])N3CCN(Cc4ccccn4)CC3)c2c1 ZINC000040286717 526474370 /nfs/dbraw/zinc/47/43/70/526474370.db2.gz PDHRVLMUFHSMED-NRFANRHFSA-N -1 1 405.458 2.409 50 30 HEEAMM N#CCOc1ccc2[nH]cc([C@H](C(=O)[O-])N3CCN(Cc4ccccn4)CC3)c2c1 ZINC000040286718 526475375 /nfs/dbraw/zinc/47/53/75/526475375.db2.gz PDHRVLMUFHSMED-OAQYLSRUSA-N -1 1 405.458 2.409 50 30 HEEAMM O=C([O-])CN1C(=O)C(=O)C(C(=O)c2ccc([N+](=O)[O-])cc2)[C@@H]1c1ccc(F)cc1 ZINC000019794396 558283797 /nfs/dbraw/zinc/28/37/97/558283797.db2.gz KZGIZARUVKJWDD-INIZCTEOSA-N -1 1 400.318 2.397 50 30 HEEAMM CC(=O)Nc1cc(S(=O)(=O)[N-]c2ccc(S(=O)(=O)CC#N)cc2)ccc1C ZINC000170610525 569245349 /nfs/dbraw/zinc/24/53/49/569245349.db2.gz BFKOSLSQURJISI-UHFFFAOYSA-N -1 1 407.473 2.052 50 30 HEEAMM N#CCN1CCC(CNC(=O)c2cccc([N-]S(=O)(=O)c3ccccc3)c2)CC1 ZINC000078878884 569421277 /nfs/dbraw/zinc/42/12/77/569421277.db2.gz FPJWTMXKNZMZOP-UHFFFAOYSA-N -1 1 412.515 2.453 50 30 HEEAMM N#CCOc1ccc2[nH]cc([C@@H](C(=O)[O-])N3CCN(Cc4cccnc4)CC3)c2c1 ZINC000040287000 526474671 /nfs/dbraw/zinc/47/46/71/526474671.db2.gz ACANHMNLLKEWJL-NRFANRHFSA-N -1 1 405.458 2.409 50 30 HEEAMM COc1ccc(C=Nn2cc([O-])c(-c3nc4ccccc4[nH]3)c2N)c(OC)c1OC ZINC000013730074 558586101 /nfs/dbraw/zinc/58/61/01/558586101.db2.gz NDZFXJVHTRZPJA-AUEPDCJTSA-N -1 1 407.430 2.135 50 30 HEEAMM O=C([O-])CC1S/C(=N/N=C/c2cccc(OC(=O)c3cccc(F)c3)c2)NC1=O ZINC000016115549 558772673 /nfs/dbraw/zinc/77/26/73/558772673.db2.gz QUOUBNIVQCRRQO-SBUZPKSBSA-N -1 1 415.402 2.441 50 30 HEEAMM C=CCN1C(=O)[C@]2(Cc3cc([N+](=O)[O-])ccc3N3CC[C@@H](C)C[C@H]32)C(=O)[N-]C1=S ZINC000014944667 569004007 /nfs/dbraw/zinc/00/40/07/569004007.db2.gz VRDFBBPSJLJMTB-QROBEVECSA-N -1 1 414.487 2.172 50 30 HEEAMM CCOC(=O)c1[n-]cnc1N=C1SC(=CC(=O)OC)C(=O)N1c1ccccc1 ZINC000004817894 559115646 /nfs/dbraw/zinc/11/56/46/559115646.db2.gz WHFGLUPIZLGLSC-LPRUQQNVSA-N -1 1 400.416 2.411 50 30 HEEAMM Cn1c(NN=Cc2ccc(OCc3ccccc3)cc2)nc2c1c([O-])nc(=O)n2C ZINC000254514258 568714049 /nfs/dbraw/zinc/71/40/49/568714049.db2.gz ORJQHKLAJLLIHY-UHFFFAOYSA-N -1 1 404.430 2.398 50 30 HEEAMM C=CCN1C(=O)[C@]2(Cc3cc([N+](=O)[O-])ccc3N3CC[C@H](C)C[C@@H]32)C(=O)[N-]C1=S ZINC000248340970 569057725 /nfs/dbraw/zinc/05/77/25/569057725.db2.gz VRDFBBPSJLJMTB-KRYHZZBUSA-N -1 1 414.487 2.172 50 30 HEEAMM O=C1c2ccccc2C2=C1[C@@H](c1cccnc1)c1c(=O)[n-]c(N3CCOCC3)nc1N2 ZINC000040382606 527132742 /nfs/dbraw/zinc/13/27/42/527132742.db2.gz QPKGUYWISTULMQ-MRXNPFEDSA-N -1 1 413.437 2.167 50 30 HEEAMM CN1CC=C2C(C(=O)[O-])=C(N)C(C#N)(C#N)[C@@H](c3ccccc3Br)[C@@H]2C1 ZINC000004457793 558590184 /nfs/dbraw/zinc/59/01/84/558590184.db2.gz GFFQYXYPBWSFTC-CJNGLKHVSA-N -1 1 413.275 2.365 50 30 HEEAMM CCCCN(CC)C(=O)c1c[n-]c2ccc(S(=O)(=O)N(C)CCC#N)cc2c1=O ZINC000004660958 558873657 /nfs/dbraw/zinc/87/36/57/558873657.db2.gz CVQZZDUAEKJCHB-UHFFFAOYSA-N -1 1 418.519 2.324 50 30 HEEAMM C=CCSc1nc2c(c(=O)[n-]1)[C@H](C(=O)Nc1ccc(OC)cc1OC)CC(=O)N2 ZINC000046074516 568426994 /nfs/dbraw/zinc/42/69/94/568426994.db2.gz KLIXEGCMRIVURV-LLVKDONJSA-N -1 1 416.459 2.130 50 30 HEEAMM CCOC(=O)c1sc(NC(=O)C(=NNc2ccccc2C(=O)[O-])C(C)=O)nc1C ZINC000252617281 569301447 /nfs/dbraw/zinc/30/14/47/569301447.db2.gz KPRLEFGIWUJYAF-UHFFFAOYSA-N -1 1 418.431 2.322 50 30 HEEAMM COC(=O)C1=C(C(=O)c2ccc([O-])cc2)[C@@H](c2ccccc2OC)N2NN=NC2=N1 ZINC000015080767 522863686 /nfs/dbraw/zinc/86/36/86/522863686.db2.gz IAMNPZCQQHGFTA-QGZVFWFLSA-N -1 1 407.386 2.309 50 30 HEEAMM COc1ccc(C=CC(=O)c2c(=O)[nH]c(=O)n(CCc3ccccc3)c2[O-])c(OC)c1 ZINC000013539636 558537414 /nfs/dbraw/zinc/53/74/14/558537414.db2.gz QFLQPCDBOGXOKG-PKNBQFBNSA-N -1 1 422.437 2.398 50 30 HEEAMM CCOC(=O)c1ccc(N=Cc2c(=O)[nH]c(=O)n(-c3ccc(OC)cc3)c2[O-])cc1 ZINC000101601653 560797432 /nfs/dbraw/zinc/79/74/32/560797432.db2.gz YBACIXRVYUBUSM-WSDLNYQXSA-N -1 1 409.398 2.167 50 30 HEEAMM C=CCn1c(Cc2csc(NC(=O)CNC(=O)c3ccco3)n2)n[n-]c1=S ZINC000012766881 568948910 /nfs/dbraw/zinc/94/89/10/568948910.db2.gz BYMRAVRLBSQQJC-UHFFFAOYSA-N -1 1 404.477 2.135 50 30 HEEAMM C=CCN1C(=O)/C(=C\c2cc(Br)c(O)c(OCC)c2)C(=O)[N-]C1=S ZINC000001201223 569006543 /nfs/dbraw/zinc/00/65/43/569006543.db2.gz JVCCBYLZIOGPFE-POHAHGRESA-N -1 1 411.277 2.366 50 30 HEEAMM COc1cccc(-n2c(=O)c3ccccc3nc2SCC(=O)Nc2nnn[n-]2)c1 ZINC000328599429 569416321 /nfs/dbraw/zinc/41/63/21/569416321.db2.gz RUYGRGQWGDZBAS-UHFFFAOYSA-N -1 1 409.431 2.288 50 30 HEEAMM COc1cccc(-n2c(=O)c3ccccc3nc2SCC(=O)Nc2nn[n-]n2)c1 ZINC000328599429 569416322 /nfs/dbraw/zinc/41/63/22/569416322.db2.gz RUYGRGQWGDZBAS-UHFFFAOYSA-N -1 1 409.431 2.288 50 30 HEEAMM COc1cc([N+](=O)[O-])ccc1-c1ccc(/C=N/N=C2\NC(=O)C(CC(=O)[O-])S2)o1 ZINC000033498002 522973214 /nfs/dbraw/zinc/97/32/14/522973214.db2.gz IMGHNCPIJIWLSV-PVJNQWLSSA-N -1 1 418.387 2.260 50 30 HEEAMM CCOc1ccc(Br)cc1/C=N/N=C1\NC(=O)C(CC(=O)[O-])S1 ZINC000004680570 557580665 /nfs/dbraw/zinc/58/06/65/557580665.db2.gz UNVYSPMXWSALTO-JRUYLCMPSA-N -1 1 400.254 2.244 50 30 HEEAMM COc1nc(Cl)cc(NC([O-])=NS(=O)(=O)c2ccc(Cl)c([N+](=O)[O-])c2)n1 ZINC000004016995 568933732 /nfs/dbraw/zinc/93/37/32/568933732.db2.gz DSNXWXXMHAPZCM-UHFFFAOYSA-N -1 1 422.206 2.415 50 30 HEEAMM COc1nc(Cl)cc(NC(=O)[N-]S(=O)(=O)c2ccc(Cl)c([N+](=O)[O-])c2)n1 ZINC000004016995 568933734 /nfs/dbraw/zinc/93/37/34/568933734.db2.gz DSNXWXXMHAPZCM-UHFFFAOYSA-N -1 1 422.206 2.415 50 30 HEEAMM COc1cc(Br)cc(C=NN=C2NC(=O)C(CC(=O)[O-])S2)c1O ZINC000009012952 571211004 /nfs/dbraw/zinc/21/10/04/571211004.db2.gz HHGIMSYDXRHAGX-DXLPTXHLSA-N -1 1 402.226 2.400 50 30 HEEAMM COc1nc(C)nc(NC([O-])=NS(=O)(=O)c2ccccc2CCC(F)(F)F)n1 ZINC000000900594 557114247 /nfs/dbraw/zinc/11/42/47/557114247.db2.gz LTUNNEGNEKBSEH-UHFFFAOYSA-N -1 1 419.385 2.398 50 30 in-vitro HEEAMM COc1nc(C)nc(NC(=O)[N-]S(=O)(=O)c2ccccc2CCC(F)(F)F)n1 ZINC000000900594 557114250 /nfs/dbraw/zinc/11/42/50/557114250.db2.gz LTUNNEGNEKBSEH-UHFFFAOYSA-N -1 1 419.385 2.398 50 30 in-vitro HEEAMM COC(=O)Cc1cc(=O)[n-]c(SCC(=O)C=C2N(C)c3ccccc3C2(C)C)n1 ZINC000005117429 568437564 /nfs/dbraw/zinc/43/75/64/568437564.db2.gz MCVPSPODHKNCRS-GZTJUZNOSA-N -1 1 413.499 2.458 50 30 HEEAMM COC(=O)c1ccc([C@@H]2C3=C(Nc4nc(N)[n-]c(=O)c42)c2ccccc2C3=O)cc1 ZINC000004384810 558482580 /nfs/dbraw/zinc/48/25/80/558482580.db2.gz SFFYZWYONGVLKO-CQSZACIVSA-N -1 1 400.394 2.304 50 30 HEEAMM C=CCSc1nc2c(c(=O)[n-]1)[C@@H](C(=O)Nc1ccc(OC)cc1OC)CC(=O)N2 ZINC000046074519 568427077 /nfs/dbraw/zinc/42/70/77/568427077.db2.gz KLIXEGCMRIVURV-NSHDSACASA-N -1 1 416.459 2.130 50 30 HEEAMM C=CCN1C(=O)[C@]2(Cc3cc([N+](=O)[O-])ccc3N3CCCCC[C@H]32)C(=O)[N-]C1=S ZINC000230037910 568803347 /nfs/dbraw/zinc/80/33/47/568803347.db2.gz SEXGIEBCSZPANH-JXFKEZNVSA-N -1 1 414.487 2.316 50 30 HEEAMM N#Cc1cnn(C(=O)c2cccc(S(=O)(=O)[N-]c3cccc(Cl)c3)c2)c1N ZINC000006550006 569064957 /nfs/dbraw/zinc/06/49/57/569064957.db2.gz MMXRWEHBOZGOPQ-UHFFFAOYSA-N -1 1 401.835 2.480 50 30 HEEAMM CCCOC(=O)Cn1c2ccc(S(=O)(=O)[N-]c3ccc(C#N)cc3)cc2oc1=O ZINC000064818880 569101686 /nfs/dbraw/zinc/10/16/86/569101686.db2.gz QDOSUQPTNJKRJN-UHFFFAOYSA-N -1 1 415.427 2.220 50 30 HEEAMM COC(=O)Cc1cc(=O)[n-]c(SCC(=O)Nc2sc3c(c2C#N)CCCC3)n1 ZINC000008755741 571113280 /nfs/dbraw/zinc/11/32/80/571113280.db2.gz HSUYNJOIAHVMOE-UHFFFAOYSA-N -1 1 418.500 2.028 50 30 HEEAMM COc1cc(Br)cc(C=NN=C2NC(=O)C(CC(=O)[O-])S2)c1O ZINC000009012950 571210841 /nfs/dbraw/zinc/21/08/41/571210841.db2.gz HHGIMSYDXRHAGX-XDDINVHESA-N -1 1 402.226 2.400 50 30 HEEAMM Cc1ccccc1N1C(=O)C(=NNc2ccc(S(=O)(=O)[O-])cc2)C(=O)NC1=S ZINC000016309575 569031277 /nfs/dbraw/zinc/03/12/77/569031277.db2.gz WKHMNSNUCATYOO-ZHZULCJRSA-N -1 1 418.456 2.298 50 30 HEEAMM NC(=O)COc1ccc(/C=N\[N-]S(=O)(=O)c2cc(Cl)ccc2Cl)cc1 ZINC000032573573 526890601 /nfs/dbraw/zinc/89/06/01/526890601.db2.gz QGADHUHFQKIWBP-UWVJOHFNSA-N -1 1 402.259 2.170 50 30 HEEAMM N#Cc1c(N2CCCCC2)nc(N)c2c(N)nc3c(c([O-])cn3Cc3ccco3)c12 ZINC000023936772 559185870 /nfs/dbraw/zinc/18/58/70/559185870.db2.gz MWSVDTZOLDWUPM-UHFFFAOYSA-N -1 1 403.446 2.452 50 30 HEEAMM C=CCN1C(=S)[N-]C(=O)/C(=C/c2[nH]c3ccccc3c2CCNC(=O)CC)C1=O ZINC000002425248 569398474 /nfs/dbraw/zinc/39/84/74/569398474.db2.gz AOTKFTRUIBFOTC-QINSGFPZSA-N -1 1 410.499 2.049 50 30 HEEAMM N#Cc1ccc(S(=O)(=O)[N-]c2cccc(S(=O)(=O)NCc3ccco3)c2)cc1 ZINC000009509184 571264053 /nfs/dbraw/zinc/26/40/53/571264053.db2.gz GZFICIBHVDLOLX-UHFFFAOYSA-N -1 1 417.468 2.431 50 30 HEEAMM N#Cc1cnn(C(=O)c2cccc(S(=O)(=O)[N-]c3ccc(Cl)cc3)c2)c1N ZINC000006550004 569064983 /nfs/dbraw/zinc/06/49/83/569064983.db2.gz DTKMHFSRRMDKNB-UHFFFAOYSA-N -1 1 401.835 2.480 50 30 HEEAMM CCOc1ccc(Br)cc1/C=N/N=C1\NC(=O)C(CC(=O)[O-])S1 ZINC000005565314 557662347 /nfs/dbraw/zinc/66/23/47/557662347.db2.gz UNVYSPMXWSALTO-PFJSLNBISA-N -1 1 400.254 2.244 50 30 HEEAMM CC(=O)Nc1ccc2c(c1)[nH]cc2[C@@H](C(=O)[O-])N1CCN(c2ncccc2C#N)CC1 ZINC000032094081 519734767 /nfs/dbraw/zinc/73/47/67/519734767.db2.gz YNVDUUPICIHQDG-FQEVSTJZSA-N -1 1 418.457 2.341 50 30 HEEAMM Cc1nc(Cn2c3ccc(S(=O)(=O)[N-]c4ccc(C#N)cc4)cc3oc2=O)no1 ZINC000064946853 569128530 /nfs/dbraw/zinc/12/85/30/569128530.db2.gz FQUQTTMBSVBVPU-UHFFFAOYSA-N -1 1 411.399 2.007 50 30 HEEAMM O=C(CNC(=O)N1CCN(c2ccc(F)cc2)CC1)Nc1n[n-]c(C(F)(F)F)n1 ZINC000071285653 569252175 /nfs/dbraw/zinc/25/21/75/569252175.db2.gz HYHUWIRYJNWUJT-UHFFFAOYSA-N -1 1 415.351 2.082 50 30 HEEAMM COc1cc([N+](=O)[O-])ccc1-c1ccc(/C=N/N=C2\NC(=O)C(CC(=O)[O-])S2)o1 ZINC000033498000 522972582 /nfs/dbraw/zinc/97/25/82/522972582.db2.gz IMGHNCPIJIWLSV-GHIJENOOSA-N -1 1 418.387 2.260 50 30 HEEAMM N#CCOc1ccc2[nH]cc([C@H](C(=O)[O-])N3CCN(Cc4ccncc4)CC3)c2c1 ZINC000040266659 526474580 /nfs/dbraw/zinc/47/45/80/526474580.db2.gz MXJQBKAYHBRJBO-OAQYLSRUSA-N -1 1 405.458 2.409 50 30 HEEAMM N#CCOc1ccc2[nH]cc([C@H](C(=O)[O-])N3CCN(Cc4cccnc4)CC3)c2c1 ZINC000040287001 526474978 /nfs/dbraw/zinc/47/49/78/526474978.db2.gz ACANHMNLLKEWJL-OAQYLSRUSA-N -1 1 405.458 2.409 50 30 HEEAMM COc1ccc(-c2ccc(/C=N/N=C3\NC(=O)C(CC(=O)[O-])S3)o2)c([N+](=O)[O-])c1 ZINC000006625628 557711042 /nfs/dbraw/zinc/71/10/42/557711042.db2.gz LFFCGKWUBGKUIH-GHIJENOOSA-N -1 1 418.387 2.260 50 30 HEEAMM CCOc1ccc(/C=N/N=C2\NC(=O)C(CC(=O)[O-])S2)cc1Br ZINC000252509927 569291406 /nfs/dbraw/zinc/29/14/06/569291406.db2.gz YYRMPHUDNLOWEU-PFJSLNBISA-N -1 1 400.254 2.244 50 30 HEEAMM O=C1c2ccccc2C2=C1[C@H](c1cccnc1)c1c(=O)[n-]c(N3CCOCC3)nc1N2 ZINC000040382603 527133345 /nfs/dbraw/zinc/13/33/45/527133345.db2.gz QPKGUYWISTULMQ-INIZCTEOSA-N -1 1 413.437 2.167 50 30 HEEAMM COC(=O)c1ccc([C@H]2C3=C(Nc4nc(N)[n-]c(=O)c42)c2ccccc2C3=O)cc1 ZINC000004384809 558482253 /nfs/dbraw/zinc/48/22/53/558482253.db2.gz SFFYZWYONGVLKO-AWEZNQCLSA-N -1 1 400.394 2.304 50 30 HEEAMM O=C([O-])CN1C(=O)C(=O)C(C(=O)c2ccc([N+](=O)[O-])cc2)[C@H]1c1ccc(F)cc1 ZINC000005595918 560628481 /nfs/dbraw/zinc/62/84/81/560628481.db2.gz QNRWXKIGMYNYAP-IBOXJLQUSA-N -1 1 400.318 2.240 50 30 HEEAMM Cc1nc(SCC(=O)Nc2sc3c(c2C#N)CCCC3)[n-]c(=O)c1CCO ZINC000011905658 569399105 /nfs/dbraw/zinc/39/91/05/569399105.db2.gz FHSVADUMNAQWPI-UHFFFAOYSA-N -1 1 404.517 2.156 50 30 HEEAMM C=CCNC(=O)[C@H]1CCCN1C(=O)c1ccc([N-]S(=O)(=O)c2ccccc2)cc1 ZINC000021712940 518929368 /nfs/dbraw/zinc/92/93/68/518929368.db2.gz NHYZUDRPVAZRPA-LJQANCHMSA-N -1 1 413.499 2.394 50 30 HEEAMM C#CCOc1cc(Br)c(C=C2C(=O)[N-]C(=S)N(C)C2=O)cc1OCC ZINC000002080436 569006931 /nfs/dbraw/zinc/00/69/31/569006931.db2.gz DESBYCOZUCGUDF-YRNVUSSQSA-N -1 1 423.288 2.116 50 30 HEEAMM COc1ccc(OC)c(C=CC(=O)c2c(=O)[nH]c(=O)n(CCc3ccccc3)c2[O-])c1 ZINC000009235451 571240035 /nfs/dbraw/zinc/24/00/35/571240035.db2.gz HERXGTWPVZYEAJ-CSKARUKUSA-N -1 1 422.437 2.398 50 30 HEEAMM C=CCOc1ccc(Br)cc1/C=N/N=C1\NC(=O)C(CC(=O)[O-])S1 ZINC000006192681 557693782 /nfs/dbraw/zinc/69/37/82/557693782.db2.gz ICPGPLPVBXVVPU-OPFCKLNOSA-N -1 1 412.265 2.410 50 30 HEEAMM CCOC(=O)c1sc(NC(=O)C(=NNc2ccccc2C(=O)[O-])C(C)=O)nc1C ZINC000008385728 557785130 /nfs/dbraw/zinc/78/51/30/557785130.db2.gz KPRLEFGIWUJYAF-XKZIYDEJSA-N -1 1 418.431 2.322 50 30 HEEAMM COc1cc(C=CC(=O)c2c(=O)[nH]c(=O)n(CCc3ccccc3)c2[O-])ccc1O ZINC000017782726 560728223 /nfs/dbraw/zinc/72/82/23/560728223.db2.gz GAZCXYCGDRRVTL-CSKARUKUSA-N -1 1 408.410 2.095 50 30 HEEAMM COC(=O)C[C@H](c1ccncc1)c1c2c(ccc1[O-])C(=O)/C(=C/N1CCOCC1)O2 ZINC000604406393 568490936 /nfs/dbraw/zinc/49/09/36/568490936.db2.gz WDRPUHPOYABZIC-OKSBFYSISA-N -1 1 410.426 2.231 50 30 HEEAMM COc1ccc(C=NNc2nc3c(c([O-])nc(=O)n3C)n2Cc2ccc(F)cc2)cc1 ZINC000254311702 569387550 /nfs/dbraw/zinc/38/75/50/569387550.db2.gz KTPRCAPIGNLNGY-UHFFFAOYSA-N -1 1 422.420 2.478 50 30 HEEAMM C#CCOc1ccc(C=C2C(=O)[N-]C(=S)N(CC=C)C2=O)cc1Br ZINC000002995688 557779960 /nfs/dbraw/zinc/77/99/60/557779960.db2.gz WMZMMQRGWWZMGA-FMIVXFBMSA-N -1 1 405.273 2.274 50 30 HEEAMM O=S(=O)(N=C1CCCN1)c1cccc([N-]S(=O)(=O)c2ccc(F)c(F)c2)c1 ZINC000013042346 558508201 /nfs/dbraw/zinc/50/82/01/558508201.db2.gz ANENQUQGRUHWLZ-UHFFFAOYSA-N -1 1 415.443 2.236 50 30 HEEAMM C=CCN1C(=O)[C@]2(Cc3cc([N+](=O)[O-])ccc3N3CC[C@H](C)C[C@H]32)C(=O)[N-]C1=S ZINC000014944669 569004266 /nfs/dbraw/zinc/00/42/66/569004266.db2.gz VRDFBBPSJLJMTB-APXLUKDGSA-N -1 1 414.487 2.172 50 30 HEEAMM C=CCN1C(=O)/C(=C/c2cc(Br)c(OC)cc2OC)C(=O)[N-]C1=S ZINC000001152926 569006441 /nfs/dbraw/zinc/00/64/41/569006441.db2.gz WUJWZXVXZIWYBE-UXBLZVDNSA-N -1 1 411.277 2.279 50 30 HEEAMM CC(=O)Nc1ccc2c(c1)[nH]cc2[C@H](C(=O)[O-])N1CCN(c2ncccc2C#N)CC1 ZINC000032094079 519735088 /nfs/dbraw/zinc/73/50/88/519735088.db2.gz YNVDUUPICIHQDG-HXUWFJFHSA-N -1 1 418.457 2.341 50 30 HEEAMM CCCCNC(=O)[N-]S(=O)(=O)c1ccc(NS(=O)(=O)c2ccccc2)cc1 ZINC000004701807 557583854 /nfs/dbraw/zinc/58/38/54/557583854.db2.gz STVGNZGIBGAQOT-UHFFFAOYSA-N -1 1 411.505 2.480 50 30 HEEAMM CCCCNC([O-])=NS(=O)(=O)c1ccc(NS(=O)(=O)c2ccccc2)cc1 ZINC000004701807 557583855 /nfs/dbraw/zinc/58/38/55/557583855.db2.gz STVGNZGIBGAQOT-UHFFFAOYSA-N -1 1 411.505 2.480 50 30 HEEAMM CC(=O)[N-]S(=O)(=O)c1ccc(NC(=O)C(O)=CC(=O)c2ccc(C)cc2)cc1 ZINC000101355072 560792256 /nfs/dbraw/zinc/79/22/56/560792256.db2.gz ZVNBFMUKGTYHFF-WQRHYEAKSA-N -1 1 402.428 2.083 50 30 HEEAMM COC(=O)C[C@@H](c1ccc2c(c1)n(C)c(=O)n2C)C1=C([O-])C(=O)c2ccccc2C1=O ZINC000217697441 568906788 /nfs/dbraw/zinc/90/67/88/568906788.db2.gz CDVOUPGHPMYYJG-HNNXBMFYSA-N -1 1 420.421 2.415 50 30 biogenic HEEAMM C=CCN1C(=O)[C@@]2(Cc3cc([N+](=O)[O-])ccc3N3CCCCC[C@H]32)C(=O)[N-]C1=S ZINC000248014148 569057756 /nfs/dbraw/zinc/05/77/56/569057756.db2.gz SEXGIEBCSZPANH-OXJNMPFZSA-N -1 1 414.487 2.316 50 30 HEEAMM C=CCN1C(=O)[C@]2(Cc3cc([N+](=O)[O-])ccc3N3CC[C@@H](C)C[C@@H]32)C(=O)[N-]C1=S ZINC000217691988 569039052 /nfs/dbraw/zinc/03/90/52/569039052.db2.gz VRDFBBPSJLJMTB-RRBXVBTKSA-N -1 1 414.487 2.172 50 30 HEEAMM COC(=O)C[C@@H](c1cccnc1)c1c2c(ccc1[O-])C(=O)/C(=C/N1CCOCC1)O2 ZINC000524731744 569212425 /nfs/dbraw/zinc/21/24/25/569212425.db2.gz JDJDFHUUYYEAIZ-CQUHBBLWSA-N -1 1 410.426 2.231 50 30 HEEAMM C=CCNC(=O)[C@@H]1CCCN1C(=O)c1ccc([N-]S(=O)(=O)c2ccccc2)cc1 ZINC000021712936 518919575 /nfs/dbraw/zinc/91/95/75/518919575.db2.gz NHYZUDRPVAZRPA-IBGZPJMESA-N -1 1 413.499 2.394 50 30 HEEAMM C=CCn1c([O-])c([C@@H]2c3cc(OC)c(OC)cc3CCN2C(C)=O)c(=O)[nH]c1=S ZINC000100749327 559262362 /nfs/dbraw/zinc/26/23/62/559262362.db2.gz FUXUWQWUSXYEDD-KRWDZBQOSA-N -1 1 417.487 2.309 50 30 biogenic HEEAMM O=C([O-])CN1C(=O)C(=O)C(C(=O)c2ccc([N+](=O)[O-])cc2)[C@@H]1c1ccc(F)cc1 ZINC000005595923 560628503 /nfs/dbraw/zinc/62/85/03/560628503.db2.gz QNRWXKIGMYNYAP-UYTDBDHRSA-N -1 1 400.318 2.240 50 30 HEEAMM C=CCNC(=O)COC(=O)c1ccc([N-]S(=O)(=O)c2ccc(OCC)cc2)cc1 ZINC000015186068 569004539 /nfs/dbraw/zinc/00/45/39/569004539.db2.gz AWKHPMXSMNOBBS-UHFFFAOYSA-N -1 1 418.471 2.345 50 30 HEEAMM C=CCN1C(=O)/C(=C/c2cc(Br)cc(OC)c2OC)C(=O)[N-]C1=S ZINC000000683810 569005935 /nfs/dbraw/zinc/00/59/35/569005935.db2.gz IMDADKSCHUUIHR-YRNVUSSQSA-N -1 1 411.277 2.279 50 30 HEEAMM COC(=O)C[C@H](c1cccnc1)c1c2c(ccc1[O-])C(=O)/C(=C/N1CCOCC1)O2 ZINC000524731745 569212428 /nfs/dbraw/zinc/21/24/28/569212428.db2.gz JDJDFHUUYYEAIZ-OKSBFYSISA-N -1 1 410.426 2.231 50 30 HEEAMM COc1ccc(-c2ccc(/C=N/N=C3\NC(=O)C(CC(=O)[O-])S3)o2)c([N+](=O)[O-])c1 ZINC000016115327 558772530 /nfs/dbraw/zinc/77/25/30/558772530.db2.gz LFFCGKWUBGKUIH-PVJNQWLSSA-N -1 1 418.387 2.260 50 30 HEEAMM CCOC(=O)C(Cl)=N[N-]c1cc(-c2c(C)n(C)n(-c3ccccc3)c2=O)[nH]n1 ZINC000252516291 569292133 /nfs/dbraw/zinc/29/21/33/569292133.db2.gz RIHHAOIJJLYWCH-UHFFFAOYSA-N -1 1 402.842 2.402 50 30 HEEAMM N#CCOc1ccc2[nH]cc([C@@H](C(=O)[O-])N3CCN(Cc4ccncc4)CC3)c2c1 ZINC000040266658 526474625 /nfs/dbraw/zinc/47/46/25/526474625.db2.gz MXJQBKAYHBRJBO-NRFANRHFSA-N -1 1 405.458 2.409 50 30 HEEAMM Cc1ccc(S(=O)(=O)[N-]C(=O)N2CCCN(c3ncccc3[N+](=O)[O-])CC2)cc1 ZINC000020405955 558360138 /nfs/dbraw/zinc/36/01/38/558360138.db2.gz AXSUYIADCUORDQ-UHFFFAOYSA-N -1 1 419.463 2.113 50 30 HEEAMM Cc1ccc(S(=O)(=O)N=C([O-])N2CCCN(c3ncccc3[N+](=O)[O-])CC2)cc1 ZINC000020405955 558360140 /nfs/dbraw/zinc/36/01/40/558360140.db2.gz AXSUYIADCUORDQ-UHFFFAOYSA-N -1 1 419.463 2.113 50 30 HEEAMM COC(=O)C1=C(C(=O)c2ccc([O-])cc2)[C@H](c2ccccc2OC)N2NN=NC2=N1 ZINC000015080770 558718990 /nfs/dbraw/zinc/71/89/90/558718990.db2.gz IAMNPZCQQHGFTA-KRWDZBQOSA-N -1 1 407.386 2.309 50 30 HEEAMM C=CCn1c([O-])c([C@H]2c3cc(OC)c(OC)cc3CCN2C(C)=O)c(=O)[nH]c1=S ZINC000100749326 559262285 /nfs/dbraw/zinc/26/22/85/559262285.db2.gz FUXUWQWUSXYEDD-QGZVFWFLSA-N -1 1 417.487 2.309 50 30 biogenic HEEAMM CN1CCC/C1=N/S(=O)(=O)c1ccc([N-]S(=O)(=O)c2ccc(F)cc2)cc1 ZINC000040135016 523786685 /nfs/dbraw/zinc/78/66/85/523786685.db2.gz BMJHPZMOVOKRMT-JZJYNLBNSA-N -1 1 411.480 2.439 50 30 HEEAMM Cc1ccc(S(=O)(=O)[N-]C(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)cc1 ZINC000032601804 525482833 /nfs/dbraw/zinc/48/28/33/525482833.db2.gz LKVKKUJBJKPLFV-UHFFFAOYSA-N -1 1 417.487 2.144 50 30 HEEAMM Cc1ccc(S(=O)(=O)N=C([O-])N2CCN(Cc3ccc4c(c3)OCO4)CC2)cc1 ZINC000032601804 525482843 /nfs/dbraw/zinc/48/28/43/525482843.db2.gz LKVKKUJBJKPLFV-UHFFFAOYSA-N -1 1 417.487 2.144 50 30 HEEAMM N#Cc1c(N)n[nH]c1CCCCCNC(=O)Cn1c(-c2cccs2)n[n-]c1=S ZINC000012549531 568852340 /nfs/dbraw/zinc/85/23/40/568852340.db2.gz XOQQYYVAFAUGOC-UHFFFAOYSA-N -1 1 416.536 2.375 50 30 HEEAMM C=CCOc1ccc(Br)cc1/C=N/N=C1\NC(=O)C(CC(=O)[O-])S1 ZINC000004679962 557580312 /nfs/dbraw/zinc/58/03/12/557580312.db2.gz ICPGPLPVBXVVPU-VQGSWFTOSA-N -1 1 412.265 2.410 50 30 HEEAMM O=C([O-])CN1C(=O)C(=O)C(C(=O)c2ccc([N+](=O)[O-])cc2)[C@H]1c1ccc(F)cc1 ZINC000019794397 558283606 /nfs/dbraw/zinc/28/36/06/558283606.db2.gz KZGIZARUVKJWDD-MRXNPFEDSA-N -1 1 400.318 2.397 50 30 HEEAMM O=C(C=Cc1ccc2c(c1)OCO2)c1c(=O)[nH]c(=O)n(CCc2ccccc2)c1[O-] ZINC000013120485 558516986 /nfs/dbraw/zinc/51/69/86/558516986.db2.gz LQFAHKUFZUQPLX-SOFGYWHQSA-N -1 1 406.394 2.110 50 30 HEEAMM CN(CCC#N)S(=O)(=O)c1ccc2[n-]cc(C(=O)NC3CCCCC3)c(=O)c2c1 ZINC000004687669 558898438 /nfs/dbraw/zinc/89/84/38/558898438.db2.gz PNTVRTKMVPCHNC-UHFFFAOYSA-N -1 1 416.503 2.125 50 30 HEEAMM COC(=O)C[C@H](c1ccc2c(c1)n(C)c(=O)n2C)C1=C([O-])C(=O)c2ccccc2C1=O ZINC000217697368 568906867 /nfs/dbraw/zinc/90/68/67/568906867.db2.gz CDVOUPGHPMYYJG-OAHLLOKOSA-N -1 1 420.421 2.415 50 30 biogenic HEEAMM CCOc1ccc(/C=N/N=C2\NC(=O)C(CC(=O)[O-])S2)cc1Br ZINC000252509926 569291389 /nfs/dbraw/zinc/29/13/89/569291389.db2.gz YYRMPHUDNLOWEU-JRUYLCMPSA-N -1 1 400.254 2.244 50 30 HEEAMM CCOC([O-])=NS(=O)(=O)c1ccc(CCNC(=O)N2CC(C)=C(CC)C2=O)cc1 ZINC000022001455 520390229 /nfs/dbraw/zinc/39/02/29/520390229.db2.gz QPESVQUXCCFSRB-UHFFFAOYSA-N -1 1 423.491 2.147 50 30 in-vitro HEEAMM CCOC(=O)[N-]S(=O)(=O)c1ccc(CCNC(=O)N2CC(C)=C(CC)C2=O)cc1 ZINC000022001455 520390234 /nfs/dbraw/zinc/39/02/34/520390234.db2.gz QPESVQUXCCFSRB-UHFFFAOYSA-N -1 1 423.491 2.147 50 30 in-vitro HEEAMM COC(=O)C[C@@H](c1ccncc1)c1c2c(ccc1[O-])C(=O)/C(=C/N1CCOCC1)O2 ZINC000604406392 568490844 /nfs/dbraw/zinc/49/08/44/568490844.db2.gz WDRPUHPOYABZIC-CQUHBBLWSA-N -1 1 410.426 2.231 50 30 HEEAMM Cc1nc(Cn2c3ccc(S(=O)(=O)[N-]c4cccc(C#N)c4)cc3oc2=O)no1 ZINC000064946855 569128566 /nfs/dbraw/zinc/12/85/66/569128566.db2.gz NHSLFDNZRJRKAW-UHFFFAOYSA-N -1 1 411.399 2.007 50 30 HEEAMM Cc1n[n-]c(N/N=C/c2cc(Br)cc(Br)c2O)nc1=O ZINC000004158867 557521256 /nfs/dbraw/zinc/52/12/56/557521256.db2.gz RVGUEXQSLBDGML-LNKIKWGQSA-N -1 1 403.034 2.150 50 30 HEEAMM CCOC(=O)C(C=Nc1nc(-c2cc(C#N)c(=O)[n-]c2C)cs1)C(=O)OCC ZINC000004300714 568959955 /nfs/dbraw/zinc/95/99/55/568959955.db2.gz PBHMADSRPYZDLC-UHFFFAOYSA-N -1 1 402.432 2.101 50 30 HEEAMM CN1CCC/C1=N\S(=O)(=O)c1ccc([N-]S(=O)(=O)c2ccc(F)cc2)cc1 ZINC000102787449 569050322 /nfs/dbraw/zinc/05/03/22/569050322.db2.gz BMJHPZMOVOKRMT-LVZFUZTISA-N -1 1 411.480 2.439 50 30 HEEAMM