smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COC(=O)C(O)=C(C(=O)C(=O)Nc1ccc(C)c(C)c1)c1nc2ccc([N+](=O)[O-])cc2[nH]c1=O ZINC000001630988 194129751 /nfs/dbraw/zinc/12/97/51/194129751.db2.gz DOQZXRRGTLVIJP-INIZCTEOSA-N 0 0 466.406 1.482 40 5 JDBBRN COC(=O)C(O)=C(C(=O)C(=O)Nc1ccc(F)cc1)c1nc2ccc([N+](=O)[O-])cc2[nH]c1=O ZINC000001629827 194129851 /nfs/dbraw/zinc/12/98/51/194129851.db2.gz RNUUGRCQOHHHEN-AWEZNQCLSA-N 0 0 456.342 1.004 40 5 JDBBRN CC(C)C(=O)Nc1nc2c(ncn2[C@H]2C[C@H](O)[C@H](CO)O2)c(OCCc2ccc([N+](=O)[O-])cc2)n1 ZINC000005663167 519530693 /nfs/dbraw/zinc/53/06/93/519530693.db2.gz LJCIZKLYRPZBHU-YESZJQIVSA-N 0 0 486.485 1.591 40 5 JDBBRN COC(=O)[C@@H](Cc1nc2ccccc2[nH]c1=O)C(=O)C(=O)Nc1ccc(OC)cc1[N+](=O)[O-] ZINC000008653535 523597818 /nfs/dbraw/zinc/59/78/18/523597818.db2.gz LVEIKMXYLWMYPH-LBPRGKRZSA-N 0 0 454.395 1.379 40 5 JDBBRN COC(=O)[C@]1(Sc2ccccc2[N+](=O)[O-])OC[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000016321768 524017965 /nfs/dbraw/zinc/01/79/65/524017965.db2.gz FWEMOTVIHBQFNP-NWGLXNPWSA-N 0 0 471.440 1.382 40 5 JDBBRN C[C@H](CN1c2ccccc2Sc2ccccc21)[N+](C)(C)[C@@H]1O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]1O ZINC000077312616 524363869 /nfs/dbraw/zinc/36/38/69/524363869.db2.gz ABNKYMDJQOWLOF-RXTPKNETSA-O 0 0 461.560 1.646 40 5 in-vitro JDBBRN C[C@@H](NC(=O)OC(C)(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)Nc1ccc([N+](=O)[O-])cc1 ZINC000005707448 525255104 /nfs/dbraw/zinc/25/51/04/525255104.db2.gz NLHMYSNTLSQYTQ-RWMBFGLXSA-N 0 0 451.480 1.456 40 5 JDBBRN COc1ccc([N+](=O)[O-])cc1N(CC(=O)NCc1ccc(-n2ccnc2)cc1)S(C)(=O)=O ZINC000020491087 525463501 /nfs/dbraw/zinc/46/35/01/525463501.db2.gz YXCNGRURMWKKCA-UHFFFAOYSA-N 0 0 459.484 1.872 40 5 JDBBRN Cc1c(CCO)sc[n+]1Cc1cnc(C)nc1[N-]S(=O)(=O)c1ccccc1[N+](=O)[O-] ZINC000016265939 525703230 /nfs/dbraw/zinc/70/32/30/525703230.db2.gz FYWYKZAKCVUCLR-UHFFFAOYSA-N 0 0 450.522 1.735 40 5 JDBBRN Cn1cc(-c2cc(C(F)(F)F)nc(N3CCN(C(=O)Cn4cc([N+](=O)[O-])cn4)CC3)n2)cn1 ZINC000002732454 554316670 /nfs/dbraw/zinc/31/66/70/554316670.db2.gz GKNRGVHEXYYMTL-UHFFFAOYSA-N 0 0 465.396 1.349 40 5 JDBBRN C[C@@H]1CN(S(=O)(=O)c2cccc([N+](=O)[O-])c2)[C@H](C)CN1S(=O)(=O)c1cccc([N+](=O)[O-])c1 ZINC000004914912 554483189 /nfs/dbraw/zinc/48/31/89/554483189.db2.gz LLIFKPFNPMWRHJ-ZIAGYGMSSA-N 0 0 484.512 1.975 40 5 JDBBRN O=[N+]([O-])c1cccc(S(=O)(=O)N2CCN(S(=O)(=O)c3cccc([N+](=O)[O-])c3)CC2)c1 ZINC000004914876 554483216 /nfs/dbraw/zinc/48/32/16/554483216.db2.gz BNRSIRFDVAGMLK-UHFFFAOYSA-N 0 0 456.458 1.198 40 5 JDBBRN CC1(C)O[C@H]2[C@H](O1)O[C@@H](C(=O)NCC(=O)Nc1ccc([N+](=O)[O-])cc1)[C@H]1OC(C)(C)O[C@H]21 ZINC000008738225 554639779 /nfs/dbraw/zinc/63/97/79/554639779.db2.gz BTMGVGLKRMWEBX-UJHHCITNSA-N 0 0 451.432 1.046 40 5 JDBBRN CCc1ccc(NC(=O)C(=O)NCCN2CCN(C(=O)c3cccc([N+](=O)[O-])c3)CC2)cc1 ZINC000019848230 555509544 /nfs/dbraw/zinc/50/95/44/555509544.db2.gz YEMZNFZYSLSQKB-UHFFFAOYSA-N 0 0 453.499 1.670 40 5 JDBBRN Cc1ccc(S(=O)(=O)N2CN3CN(S(=O)(=O)c4ccc(C)cc4)CC([N+](=O)[O-])(C3)C2)cc1 ZINC000019905329 555536190 /nfs/dbraw/zinc/53/61/90/555536190.db2.gz GJIZGGOYXARLGW-UHFFFAOYSA-N 0 0 480.568 1.245 40 5 JDBBRN COc1ccc(N(CC(=O)N2CCN(C=O)CC2)S(=O)(=O)c2ccc(C)c([N+](=O)[O-])c2)cc1 ZINC000010283705 555673283 /nfs/dbraw/zinc/67/32/83/555673283.db2.gz KNCFIKRQGQWNIP-UHFFFAOYSA-N 0 0 476.511 1.408 40 5 JDBBRN COC(=O)c1cc(NC(=O)CN(c2cc([N+](=O)[O-])ccc2C)S(C)(=O)=O)cc(C(=O)OC)c1 ZINC000010327868 555686226 /nfs/dbraw/zinc/68/62/26/555686226.db2.gz NVVHULDWOIQZGK-UHFFFAOYSA-N 0 0 479.467 1.881 40 5 JDBBRN CS(=O)(=O)N1CCN(c2ccc(NC(=S)NC(=O)c3cccc([N+](=O)[O-])c3)cc2)CC1 ZINC000014271799 555767569 /nfs/dbraw/zinc/76/75/69/555767569.db2.gz RKCFGESEGKFDSW-UHFFFAOYSA-N 0 0 463.541 1.803 40 5 JDBBRN CC(C)C[C@H](NC(=O)CNC(=O)CNC(=O)OC(C)(C)C)C(=O)Nc1ccc([N+](=O)[O-])cc1 ZINC000015721214 555955096 /nfs/dbraw/zinc/95/50/96/555955096.db2.gz KKTHNFIJCQMQOR-INIZCTEOSA-N 0 0 465.507 1.705 40 5 JDBBRN O=C(C1=C2C(O)N(c3ccc4c(c3)OCO4)C(=O)[C@@H]2[C@H]2C=CC=NN12)c1cccc([N+](=O)[O-])c1 ZINC000016038914 556120996 /nfs/dbraw/zinc/12/09/96/556120996.db2.gz KSHKRBZNNBNCMD-GEALJGNFSA-N 0 0 460.402 1.920 40 5 JDBBRN CC[C@H](CCNS(=O)(=O)c1ccc([N+](=O)[O-])cc1)NS(=O)(=O)c1ccc([N+](=O)[O-])cc1 ZINC000016611335 556147929 /nfs/dbraw/zinc/14/79/29/556147929.db2.gz JIEGANLYNLNVLF-CYBMUJFWSA-N 0 0 472.501 1.929 40 5 JDBBRN COC(=O)[C@@H](Cc1nc2ccccc2[nH]c1=O)C(=O)C(=O)Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] ZINC000017211593 556241735 /nfs/dbraw/zinc/24/17/35/556241735.db2.gz NOXQZKBPFDABGM-NSHDSACASA-N 0 0 469.366 1.279 40 5 JDBBRN O=C(c1ccc([N+](=O)[O-])cc1)N1CN2CN(C(=O)c3ccc([N+](=O)[O-])cc3)CC([N+](=O)[O-])(C2)C1 ZINC000100575552 569765208 /nfs/dbraw/zinc/76/52/08/569765208.db2.gz HVGNYEXLDJYVLZ-UHFFFAOYSA-N 0 0 470.398 1.347 40 5 JDBBRN COC(=O)C(O)=C(C(=O)C(=O)Nc1cccc(C(C)=O)c1)c1nc2ccc([N+](=O)[O-])cc2[nH]c1=O ZINC000102779610 569823793 /nfs/dbraw/zinc/82/37/93/569823793.db2.gz INMFLCGAKDUASY-MRXNPFEDSA-N 0 0 480.389 1.480 40 5 JDBBRN CSc1n[nH]c(-n2ccc3nc4ccn(CCCN5CCOCC5)c(=O)c4cc3c2=O)n1 ZINC000040398875 569825916 /nfs/dbraw/zinc/82/59/16/569825916.db2.gz JYHAFZVNJQCZKQ-UHFFFAOYSA-N 0 0 453.528 1.263 40 5 JDBBRN Cc1ccc(C)c(NC(=O)COC(=O)[C@@H]2CC(=O)N(NC(=O)c3ccc([N+](=O)[O-])cc3)C2)c1 ZINC000138702558 569866257 /nfs/dbraw/zinc/86/62/57/569866257.db2.gz PAKYUAPFGMIRKD-MRXNPFEDSA-N 0 0 454.439 1.887 40 5 JDBBRN COc1cccc(NC(=O)COC(=O)[C@@H]2CC(=O)N(NC(=O)c3ccc([N+](=O)[O-])cc3)C2)c1 ZINC000138900183 569866587 /nfs/dbraw/zinc/86/65/87/569866587.db2.gz CQYRTIJNTASVEE-CQSZACIVSA-N 0 0 456.411 1.279 40 5 JDBBRN COc1ccc([N+](=O)[O-])c(NC(=O)COC(=O)[C@@H]2CC(=O)N(NC(=O)c3ccccc3Cl)C2)c1 ZINC000138893009 569866611 /nfs/dbraw/zinc/86/66/11/569866611.db2.gz ZLRNYKTXJUNGFT-GFCCVEGCSA-N 0 0 490.856 1.932 40 5 JDBBRN Cc1cccc(NC(=O)COC(=O)[C@H]2CC(=O)N(NC(=O)c3ccc([N+](=O)[O-])cc3)C2)c1C ZINC000138942191 569866687 /nfs/dbraw/zinc/86/66/87/569866687.db2.gz FQCTVYALGBWFFG-INIZCTEOSA-N 0 0 454.439 1.887 40 5 JDBBRN O=C1[C@@H]2[C@@H](C(=O)N1Cc1ccccc1)[C@@]1(CNS(=O)(=O)c3ccc([N+](=O)[O-])cc3)C=C[C@@H]2O1 ZINC000169683668 569871118 /nfs/dbraw/zinc/87/11/18/569871118.db2.gz GQXMOYMENDCZKV-OZIGNCPNSA-N 0 0 469.475 1.382 40 5 JDBBRN CNC(=O)[C@@H](C)N(Cc1ccc(C)cc1)C(=O)CN(c1cc([N+](=O)[O-])ccc1OC)S(C)(=O)=O ZINC000222469734 569884498 /nfs/dbraw/zinc/88/44/98/569884498.db2.gz STCFKAOYSBWYCT-MRXNPFEDSA-N 0 0 492.554 1.841 40 5 JDBBRN CC[C@H](C(=O)NC)N(Cc1cccc(OC)c1)C(=O)CN(c1cccc([N+](=O)[O-])c1)S(C)(=O)=O ZINC000223394376 569909759 /nfs/dbraw/zinc/90/97/59/569909759.db2.gz GWEUUVTXMPLDHI-HXUWFJFHSA-N 0 0 492.554 1.923 40 5 JDBBRN CCNC(=O)[C@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1cccc([N+](=O)[O-])c1)S(C)(=O)=O ZINC000223986452 569929501 /nfs/dbraw/zinc/92/95/01/569929501.db2.gz KVXVSSBORFWNKH-INIZCTEOSA-N 0 0 492.554 1.923 40 5 JDBBRN COc1cc(OCC(=O)NCCOc2ccc(S(=O)(=O)N3CCCC3)cc2)ccc1[N+](=O)[O-] ZINC000224329739 569940876 /nfs/dbraw/zinc/94/08/76/569940876.db2.gz YFRKWENBQGNOSJ-UHFFFAOYSA-N 0 0 479.511 1.962 40 5 JDBBRN O=C(/C=C/c1cccc([N+](=O)[O-])c1)NCCOc1ccc(S(=O)(=O)N2CCOCC2)cc1 ZINC000224429352 569944292 /nfs/dbraw/zinc/94/42/92/569944292.db2.gz GKYPSGRGUYLHNG-RUDMXATFSA-N 0 0 461.496 1.824 40 5 JDBBRN COc1ccc([N+](=O)[O-])cc1N(CC(=O)NCc1ccc(CN2CCOCC2)cc1)S(C)(=O)=O ZINC000224555722 569948209 /nfs/dbraw/zinc/94/82/09/569948209.db2.gz WXJBSPZARIVZKA-UHFFFAOYSA-N 0 0 492.554 1.518 40 5 JDBBRN CS(=O)(=O)N(CC(=O)NCc1cccc(CN2CCOCC2)c1)c1cccc([N+](=O)[O-])c1 ZINC000224718477 569954633 /nfs/dbraw/zinc/95/46/33/569954633.db2.gz DSPQHAAIJWMWJC-UHFFFAOYSA-N 0 0 462.528 1.509 40 5 JDBBRN Cc1ccc([N+](=O)[O-])cc1N(CC(=O)NCc1cccc(CN2CCOCC2)c1)S(C)(=O)=O ZINC000224726530 569954912 /nfs/dbraw/zinc/95/49/12/569954912.db2.gz GOKPFFYJMXUPRF-UHFFFAOYSA-N 0 0 476.555 1.818 40 5 JDBBRN CS(=O)(=O)N(CC(=O)Nc1ccccc1C(=O)NC[C@@H]1CCCO1)c1cccc([N+](=O)[O-])c1 ZINC000408619933 569977620 /nfs/dbraw/zinc/97/76/20/569977620.db2.gz OTNNHNZGPGYJSM-KRWDZBQOSA-N 0 0 476.511 1.908 40 5 JDBBRN CNC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CN(c1cc([N+](=O)[O-])ccc1OC)S(C)(=O)=O ZINC000225199853 569982000 /nfs/dbraw/zinc/98/20/00/569982000.db2.gz DDTUPODBJUPVTE-HNNXBMFYSA-N 0 0 478.527 1.533 40 5 JDBBRN COC(=O)CSc1nnc(NC(=O)CN(c2cccc([N+](=O)[O-])c2C)S(C)(=O)=O)s1 ZINC000225231503 569984407 /nfs/dbraw/zinc/98/44/07/569984407.db2.gz GJDUDJZIXGZSBI-UHFFFAOYSA-N 0 0 475.530 1.425 40 5 JDBBRN COc1ccc([N+](=O)[O-])c(NC(=O)COC(=O)[C@H]2CC(=O)N(NC(=O)c3ccc(C)cc3)C2)c1 ZINC000408650071 569993523 /nfs/dbraw/zinc/99/35/23/569993523.db2.gz AKUBCVBNXLBUCI-HNNXBMFYSA-N 0 0 470.438 1.587 40 5 JDBBRN COc1ccc(Cl)cc1NC(=O)COC(=O)[C@@H]1CC(=O)N(NC(=O)c2ccc([N+](=O)[O-])cc2)C1 ZINC000408650594 569993868 /nfs/dbraw/zinc/99/38/68/569993868.db2.gz BTFMVZQFPIBLOX-CYBMUJFWSA-N 0 0 490.856 1.932 40 5 JDBBRN Cc1ccc(NC(=O)COC(=O)[C@@H]2CC(=O)N(NC(=O)c3ccc([N+](=O)[O-])cc3)C2)c(C)c1 ZINC000408651303 569994230 /nfs/dbraw/zinc/99/42/30/569994230.db2.gz DCNDIFIAMKSGFU-MRXNPFEDSA-N 0 0 454.439 1.887 40 5 JDBBRN O=C(COC(=O)[C@@H]1CC(=O)N(NC(=O)c2ccc([N+](=O)[O-])cc2)C1)Nc1cccc(Cl)c1 ZINC000408652151 569994716 /nfs/dbraw/zinc/99/47/16/569994716.db2.gz FMGAKPUXLGPUIF-CYBMUJFWSA-N 0 0 460.830 1.923 40 5 JDBBRN O=C(COC(=O)[C@H]1CC(=O)N(NC(=O)c2ccc([N+](=O)[O-])cc2)C1)Nc1ccccc1Cl ZINC000408652680 569995109 /nfs/dbraw/zinc/99/51/09/569995109.db2.gz GPRKOKGEBAZTGS-ZDUSSCGKSA-N 0 0 460.830 1.923 40 5 JDBBRN COc1ccccc1C(=O)NN1C[C@H](C(=O)OCC(=O)Nc2ccc(C)c([N+](=O)[O-])c2)CC1=O ZINC000408656736 569997791 /nfs/dbraw/zinc/99/77/91/569997791.db2.gz OEEUSYGKBAOAKC-CQSZACIVSA-N 0 0 470.438 1.587 40 5 JDBBRN COc1ccc([N+](=O)[O-])c(NC(=O)COC(=O)[C@@H]2CC(=O)N(NC(=O)c3ccccc3)C2)c1 ZINC000408657323 569998167 /nfs/dbraw/zinc/99/81/67/569998167.db2.gz PAZDDJNLRMJLAD-CQSZACIVSA-N 0 0 456.411 1.279 40 5 JDBBRN Cc1cccc(C)c1NC(=O)COC(=O)[C@H]1CC(=O)N(NC(=O)c2ccc([N+](=O)[O-])cc2)C1 ZINC000408657758 569998419 /nfs/dbraw/zinc/99/84/19/569998419.db2.gz PILFBWJPDWWLHV-INIZCTEOSA-N 0 0 454.439 1.887 40 5 JDBBRN COc1ccc([N+](=O)[O-])c(NC(=O)COC(=O)[C@H]2CC(=O)N(NC(=O)c3ccccc3C)C2)c1 ZINC000408658378 569998897 /nfs/dbraw/zinc/99/88/97/569998897.db2.gz RFOHUXFQUZXWQB-AWEZNQCLSA-N 0 0 470.438 1.587 40 5 JDBBRN O=C(COC(=O)[C@@H]1CC(=O)N(NC(=O)c2ccc([N+](=O)[O-])cc2)C1)Nc1ccc(Cl)cc1 ZINC000408659946 569999926 /nfs/dbraw/zinc/99/99/26/569999926.db2.gz UASJDDCSNZHWEW-CYBMUJFWSA-N 0 0 460.830 1.923 40 5 JDBBRN COc1cc(OC)cc(C(=O)NN2C[C@H](C(=O)OCC(=O)Nc3cccc([N+](=O)[O-])c3)CC2=O)c1 ZINC000408660580 570000419 /nfs/dbraw/zinc/00/04/19/570000419.db2.gz URNZVMUTGIZFIE-CQSZACIVSA-N 0 0 486.437 1.287 40 5 JDBBRN CS(=O)(=O)N(CC(=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1)c1cccc([N+](=O)[O-])c1 ZINC000409028111 570105197 /nfs/dbraw/zinc/10/51/97/570105197.db2.gz KFBBOPUYBACQAT-UHFFFAOYSA-N 0 0 476.511 1.434 40 5 JDBBRN Cn1c2cc(NC(=O)c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3)c(N3CCOCC3)cc2n(C)c1=O ZINC000408527279 570186320 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/nfs/dbraw/zinc/99/71/19/569997119.db2.gz MINHQEFVEQAXNM-HNNXBMFYSA-N 0 0 454.439 1.887 40 5 JDBBRN C[C@H](NC(=O)COC(=O)[C@H]1CC(=O)N(NC(=O)c2ccc([N+](=O)[O-])cc2)C1)c1ccccc1 ZINC000408657299 569998159 /nfs/dbraw/zinc/99/81/59/569998159.db2.gz OYLHBMGEOXTSEO-YOEHRIQHSA-N 0 0 454.439 1.509 40 5 JDBBRN C[C@@H](NC(=O)COC(=O)[C@H]1CC(=O)N(NC(=O)c2ccc([N+](=O)[O-])cc2)C1)c1ccccc1 ZINC000408657295 569998182 /nfs/dbraw/zinc/99/81/82/569998182.db2.gz OYLHBMGEOXTSEO-PBHICJAKSA-N 0 0 454.439 1.509 40 5 JDBBRN COc1ccc([N+](=O)[O-])c(NC(=O)COC(=O)[C@H]2CC(=O)N(NC(=O)c3cccc(C)c3)C2)c1 ZINC000408657878 569998484 /nfs/dbraw/zinc/99/84/84/569998484.db2.gz PQDXLBIQIBVABA-HNNXBMFYSA-N 0 0 470.438 1.587 40 5 JDBBRN COc1cccc(OC)c1C(=O)NN1C[C@H](C(=O)OCC(=O)Nc2cccc([N+](=O)[O-])c2)CC1=O ZINC000408657940 569998595 /nfs/dbraw/zinc/99/85/95/569998595.db2.gz QFCDJFIMGBSILG-CYBMUJFWSA-N 0 0 486.437 1.287 40 5 JDBBRN COc1ccc(NC(=O)COC(=O)[C@@H]2CC(=O)N(NC(=O)c3ccc([N+](=O)[O-])cc3)C2)cc1 ZINC000408664268 570003022 /nfs/dbraw/zinc/00/30/22/570003022.db2.gz ZEIHTWUOFVTOPQ-CQSZACIVSA-N 0 0 456.411 1.279 40 5 JDBBRN CCOC(=O)C1=C(C)n2c(=O)/c(=C\c3ccc([N+](=O)[O-])o3)sc2=N[C@H]1c1ccc([N+](=O)[O-])o1 ZINC000408731672 570029357 /nfs/dbraw/zinc/02/93/57/570029357.db2.gz OSVWFCAIVNRMRS-RCLKMUNOSA-N 0 0 474.407 1.910 40 5 JDBBRN COc1ccc(N(CC(=O)N2CCC(C(N)=O)CC2)S(=O)(=O)c2ccc(C)c([N+](=O)[O-])c2)cc1 ZINC000409027510 570104995 /nfs/dbraw/zinc/10/49/95/570104995.db2.gz JHCVFHKFPPIUOL-UHFFFAOYSA-N 0 0 490.538 1.831 40 5 JDBBRN CS(=O)(=O)CC[C@H](C(=O)OCc1ccccc1[N+](=O)[O-])N1C(=O)c2cccc([N+](=O)[O-])c2C1=O ZINC000409183261 570160145 /nfs/dbraw/zinc/16/01/45/570160145.db2.gz QWGJTFGHTOOIBT-MRXNPFEDSA-N 0 0 491.434 1.646 40 5 JDBBRN COc1ccc([N+](=O)[O-])cc1N(CC(=O)NC[C@H]1COc2ccccc2O1)S(C)(=O)=O ZINC000260910129 570163303 /nfs/dbraw/zinc/16/33/03/570163303.db2.gz WVJKQKCSEUZZDQ-AWEZNQCLSA-N 0 0 451.457 1.326 40 5 JDBBRN CC(C)(C)OC(=O)NCC(=O)NCC(=O)N[C@H](Cc1ccccc1)C(=O)Nc1ccc([N+](=O)[O-])cc1 ZINC000016322942 518824495 /nfs/dbraw/zinc/82/44/95/518824495.db2.gz VCWINMOJOGNKQE-LJQANCHMSA-N 0 0 499.524 1.902 40 5 JDBBRN CC(C)C(=O)Nc1nc2c(ncn2[C@H]2C[C@@H](O)[C@H](CO)O2)c(OCCc2ccc([N+](=O)[O-])cc2)n1 ZINC000005663171 519530791 /nfs/dbraw/zinc/53/07/91/519530791.db2.gz LJCIZKLYRPZBHU-IXDOHACOSA-N 0 0 486.485 1.591 40 5 JDBBRN CC1(C)O[C@@H]2[C@@H]3OC(C)(C)O[C@@H]3[C@H](C(=O)NCC(=O)Nc3cccc([N+](=O)[O-])c3)O[C@H]2O1 ZINC000033681883 520613417 /nfs/dbraw/zinc/61/34/17/520613417.db2.gz RWGMMJZOUYHWHT-JMIFQINSSA-N 0 0 451.432 1.046 40 5 JDBBRN COc1ccc(C[C@@H](NC(C)=O)C(=O)NC2CCN(c3ncccc3[N+](=O)[O-])CC2)cc1OC ZINC000013565623 524141277 /nfs/dbraw/zinc/14/12/77/524141277.db2.gz OBLNWVBVLOBXDP-GOSISDBHSA-N 0 0 471.514 1.839 40 5 JDBBRN Cc1ccc(S(=O)(=O)N2CN3C[C@@]([N+](=O)[O-])(C2)CN(S(=O)(=O)c2ccc(C)cc2)CC3)cc1 ZINC000033350422 525554116 /nfs/dbraw/zinc/55/41/16/525554116.db2.gz XQXYUFLTCDIHGQ-NRFANRHFSA-N 0 0 494.595 1.287 40 5 JDBBRN CC(=O)OC[C@@H]1O[C@@H](N2CCc3cc([N+](=O)[O-])ccc32)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O ZINC000004823993 554482546 /nfs/dbraw/zinc/48/25/46/554482546.db2.gz OYJPBOWPUKMYRC-KNOXWWKRSA-N 0 0 494.453 1.040 40 5 JDBBRN CC(=O)OC(OC(C)=O)[C@]12C=C[C@H](O1)[C@H]1C(=O)N(c3cc([N+](=O)[O-])ccc3Cl)C(=O)[C@@H]12 ZINC000009426257 555191172 /nfs/dbraw/zinc/19/11/72/555191172.db2.gz SUVMTDKQDXNCAK-NRTGNBEESA-N 0 0 450.787 1.514 40 5 JDBBRN COc1cc(C[C@H](NC(C)=O)C(=O)NC2CCN(c3ncccc3[N+](=O)[O-])CC2)cc(OC)c1 ZINC000013565696 555502606 /nfs/dbraw/zinc/50/26/06/555502606.db2.gz FLUKVPNTMHCMQM-FQEVSTJZSA-N 0 0 471.514 1.839 40 5 JDBBRN O=C(CNC(=O)c1ccc(Br)cc1)NCC(=O)OCc1ccccc1[N+](=O)[O-] ZINC000010041342 555605609 /nfs/dbraw/zinc/60/56/09/555605609.db2.gz CRMKLJABGLYKBO-UHFFFAOYSA-N 0 0 450.245 1.947 40 5 JDBBRN Cc1ccc([N+](=O)[O-])cc1N(CC(=O)Nc1cccc(N(C)S(C)(=O)=O)c1)S(C)(=O)=O ZINC000010330231 555687407 /nfs/dbraw/zinc/68/74/07/555687407.db2.gz UPJILYKSLQZTPN-UHFFFAOYSA-N 0 0 470.529 1.704 40 5 JDBBRN O=C(/C=C/c1ccc([N+](=O)[O-])cc1)N1CCNC(=O)[C@@H]1CC(=O)N1CCN(c2ccccc2)CC1 ZINC000014164542 555717697 /nfs/dbraw/zinc/71/76/97/555717697.db2.gz AMRAHKNDYNVQEW-NJTIBFSMSA-N 0 0 477.521 1.674 40 5 JDBBRN COC(=O)[C@H]1[C@H]2c3ccccc3O[C@]1(C)N=c1s/c(=C/c3ccc([N+](=O)[O-])cc3)c(=O)n12 ZINC000011024116 555753960 /nfs/dbraw/zinc/75/39/60/555753960.db2.gz DFOBXCXKNQINJN-QTMFMZSGSA-N 0 0 451.460 1.767 40 5 JDBBRN CS(=O)(=O)N1CCN(c2ccc(NC(=O)c3ccc(N4CCOCC4)c([N+](=O)[O-])c3)cc2)CC1 ZINC000014291069 555792265 /nfs/dbraw/zinc/79/22/65/555792265.db2.gz SRZYYHFULKLDKC-UHFFFAOYSA-N 0 0 489.554 1.765 40 5 JDBBRN COc1ccc([N+](=O)[O-])cc1N(CC(=O)N[C@@H](C)c1ccc(S(C)(=O)=O)cc1)S(C)(=O)=O ZINC000022367532 555926394 /nfs/dbraw/zinc/92/63/94/555926394.db2.gz SSMMQFCEYKSLBW-ZDUSSCGKSA-N 0 0 485.540 1.650 40 5 JDBBRN CS(=O)(=O)N1CCN(c2ccccc2NC(=O)c2cc([N+](=O)[O-])ccc2N2CCOCC2)CC1 ZINC000022747626 555951786 /nfs/dbraw/zinc/95/17/86/555951786.db2.gz NVRFWMNTAUQEOK-UHFFFAOYSA-N 0 0 489.554 1.765 40 5 JDBBRN O=C1[C@@H]2[C@H](C(=O)N1Cc1ccccc1)[C@H]1C=C[C@]2(CNS(=O)(=O)c2ccc([N+](=O)[O-])cc2)O1 ZINC000012376396 555964172 /nfs/dbraw/zinc/96/41/72/555964172.db2.gz GQXMOYMENDCZKV-NXWNEQKCSA-N 0 0 469.475 1.382 40 5 JDBBRN COc1ccc([C@H]2OC[C@H]3O[C@H](Oc4ccc([N+](=O)[O-])cc4)[C@H](NC(C)=O)[C@@H](O)[C@H]3O2)cc1 ZINC000065748161 569676568 /nfs/dbraw/zinc/67/65/68/569676568.db2.gz HOEPAZQRIWDZCE-UQOPEDAQSA-N 0 0 460.439 1.687 40 5 in-vitro JDBBRN C[C@H](O[P@@]1(=O)OC[C@H]2O[C@@H](n3cnc4c3ncnc4N)[C@H](O)[C@@H]2O1)c1ccccc1[N+](=O)[O-] ZINC000095871257 569729322 /nfs/dbraw/zinc/72/93/22/569729322.db2.gz ZKQHCCPGJNHSSM-RPPRDQPWSA-N 0 0 478.358 1.876 40 5 JDBBRN O=C(NCCN(CCO)C(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1 ZINC000100980000 569778506 /nfs/dbraw/zinc/77/85/06/569778506.db2.gz KPTPRCSQEORURE-UHFFFAOYSA-N 0 0 492.357 1.184 40 5 JDBBRN Cc1ccc(C)c(NC(=O)COC(=O)[C@H]2CC(=O)N([N-]C(=O)c3ccccc3[N+](=O)[O-])C2)c1 ZINC000138616626 569866070 /nfs/dbraw/zinc/86/60/70/569866070.db2.gz YJDKTIXMUCECBH-HNNXBMFYSA-N 0 0 454.439 1.887 40 5 JDBBRN CC(=O)Nc1ccc(NC(=O)COC(=O)[C@H]2CC(=O)N(NC(=O)c3ccc([N+](=O)[O-])cc3)C2)cc1 ZINC000138663001 569866168 /nfs/dbraw/zinc/86/61/68/569866168.db2.gz MSCRBTPTHRWEAQ-HNNXBMFYSA-N 0 0 483.437 1.228 40 5 JDBBRN Cc1ccc(C)c(NC(=O)COC(=O)[C@H]2CC(=O)N(NC(=O)c3ccc([N+](=O)[O-])cc3)C2)c1 ZINC000138702674 569866221 /nfs/dbraw/zinc/86/62/21/569866221.db2.gz PAKYUAPFGMIRKD-INIZCTEOSA-N 0 0 454.439 1.887 40 5 JDBBRN Cc1cccc(C(=O)NN2C[C@@H](C(=O)OCC(=O)Nc3ccc(C)c([N+](=O)[O-])c3)CC2=O)c1 ZINC000138864596 569866535 /nfs/dbraw/zinc/86/65/35/569866535.db2.gz YUYWLLPSUBGMDP-INIZCTEOSA-N 0 0 454.439 1.887 40 5 JDBBRN COc1cccc(NC(=O)COC(=O)[C@H]2CC(=O)N(NC(=O)c3ccc([N+](=O)[O-])cc3)C2)c1 ZINC000138900305 569866581 /nfs/dbraw/zinc/86/65/81/569866581.db2.gz CQYRTIJNTASVEE-AWEZNQCLSA-N 0 0 456.411 1.279 40 5 JDBBRN Cc1cccc(NC(=O)COC(=O)[C@@H]2CC(=O)N(NC(=O)c3ccc([N+](=O)[O-])cc3)C2)c1C ZINC000138942060 569866678 /nfs/dbraw/zinc/86/66/78/569866678.db2.gz FQCTVYALGBWFFG-MRXNPFEDSA-N 0 0 454.439 1.887 40 5 JDBBRN COc1ccccc1C(=O)NN1C[C@@H](C(=O)OCC(=O)Nc2cccc([N+](=O)[O-])c2)CC1=O ZINC000139101882 569867158 /nfs/dbraw/zinc/86/71/58/569867158.db2.gz HCIKSRPBFNPJQT-ZDUSSCGKSA-N 0 0 456.411 1.279 40 5 JDBBRN CNC(=O)[C@H](C)N(Cc1ccccc1C)C(=O)CN(c1cc([N+](=O)[O-])ccc1OC)S(C)(=O)=O ZINC000222378397 569884015 /nfs/dbraw/zinc/88/40/15/569884015.db2.gz NWXPOSISYWJOJU-INIZCTEOSA-N 0 0 492.554 1.841 40 5 JDBBRN CNC(=O)[C@H](C)N(Cc1ccc(C)cc1)C(=O)CN(c1cccc([N+](=O)[O-])c1)S(C)(=O)=O ZINC000222465874 569884429 /nfs/dbraw/zinc/88/44/29/569884429.db2.gz USWIXFHSTLRMMB-INIZCTEOSA-N 0 0 462.528 1.833 40 5 JDBBRN CC[C@@H](C(=O)NC)N(Cc1ccccc1)C(=O)CN(c1cccc([N+](=O)[O-])c1)S(C)(=O)=O ZINC000222942152 569895095 /nfs/dbraw/zinc/89/50/95/569895095.db2.gz BCLKFSPPLXLACG-IBGZPJMESA-N 0 0 462.528 1.914 40 5 JDBBRN COC(=O)CSc1nnc(NC(=O)CN(c2cc([N+](=O)[O-])ccc2OC)S(C)(=O)=O)s1 ZINC000223508959 569913951 /nfs/dbraw/zinc/91/39/51/569913951.db2.gz WXSMVWVDZPLGQA-UHFFFAOYSA-N 0 0 491.529 1.125 40 5 JDBBRN CCNC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CN(c1cc([N+](=O)[O-])ccc1OC)S(C)(=O)=O ZINC000223528959 569914728 /nfs/dbraw/zinc/91/47/28/569914728.db2.gz WTIHDHXJRDZXDB-INIZCTEOSA-N 0 0 492.554 1.923 40 5 JDBBRN O=[N+]([O-])c1ccccc1S(=O)(=O)NCCOc1ccc(S(=O)(=O)N2CCCC2)cc1 ZINC000224301038 569939738 /nfs/dbraw/zinc/93/97/38/569939738.db2.gz YWIXKKOMCKYLRS-UHFFFAOYSA-N 0 0 455.514 1.737 40 5 JDBBRN Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)NCCOc1ccc(S(=O)(=O)N2CCOCC2)cc1 ZINC000224462870 569945219 /nfs/dbraw/zinc/94/52/19/569945219.db2.gz FYOMLQKXRFSKGX-UHFFFAOYSA-N 0 0 485.540 1.281 40 5 JDBBRN CS(=O)(=O)N(CC(=O)NCc1ccc(CN2CCOCC2)cc1)c1cccc([N+](=O)[O-])c1 ZINC000224552929 569948168 /nfs/dbraw/zinc/94/81/68/569948168.db2.gz KWBBJODMWPWGSH-UHFFFAOYSA-N 0 0 462.528 1.509 40 5 JDBBRN CC[C@H](C(=O)Nc1nnc(SCC(=O)OC)s1)N(c1cccc([N+](=O)[O-])c1)S(C)(=O)=O ZINC000225071903 569973439 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