smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCCC[NH2+][C@H](c1ccc(N(CC)CC)cc1)C(Br)(Br)Br ZINC000001662454 194130928 /nfs/dbraw/zinc/13/09/28/194130928.db2.gz JHZXOFMKKFEOIR-OAHLLOKOSA-N 1 1 485.102 5.802 40 10 JKCBMO CC[NH+](CC)Cc1cc(Nc2c3ccc(Cl)cc3nc3ccc4ccccc4c32)ccc1O ZINC000004522659 194391564 /nfs/dbraw/zinc/39/15/64/194391564.db2.gz DLIBBGHUYXYFMZ-UHFFFAOYSA-N 1 1 455.989 7.486 40 10 JKCBMO CC[NH+](CC)Cc1cc(C)c(O)c(N=Nc2ccc(-c3ccc(N)c(OC)c3)cc2OC)c1C ZINC000005389840 520743887 /nfs/dbraw/zinc/74/38/87/520743887.db2.gz TTXQYGQKRNBEHG-QVIHXGFCSA-N 1 1 462.594 6.533 40 10 JKCBMO CCOC(=O)c1c(C)oc2c1c([C@H](c1ccc(OC)cc1)[NH+]1CCCC1)c(O)c1ccccc21 ZINC000015441575 521403052 /nfs/dbraw/zinc/40/30/52/521403052.db2.gz YTAUIKNYOQPLRM-VWLOTQADSA-N 1 1 459.542 5.971 40 10 JKCBMO CC[NH+](CC)c1ccc(NC2=NC(=O)C(=Cc3ccc(OCc4ccc(Cl)cc4)cc3)S2)cc1 ZINC000008820831 554707921 /nfs/dbraw/zinc/70/79/21/554707921.db2.gz XNMNYTHSWKLSSU-UQQQWYQISA-N 1 1 492.044 6.848 40 10 JKCBMO CC[NH+](CC)c1ccc(NC2=NC(=O)C(=Cc3ccc(-c4cccc([N+](=O)[O-])c4)o3)S2)cc1 ZINC000008821099 554708722 /nfs/dbraw/zinc/70/87/22/554708722.db2.gz IFUVHZDJNICCMJ-PXLXIMEGSA-N 1 1 462.531 5.783 40 10 JKCBMO CC[NH+](CC)c1ccc(NC2=NC(=O)C(=Cc3ccc(-c4ccc([N+](=O)[O-])cc4)o3)S2)cc1 ZINC000008821126 554708741 /nfs/dbraw/zinc/70/87/41/554708741.db2.gz YFMCGKDALMBMMZ-PXLXIMEGSA-N 1 1 462.531 5.783 40 10 JKCBMO COc1ccccc1/C=C1/SC(N2CC[NH+](C(c3ccccc3)c3ccccc3)CC2)=NC1=O ZINC000015277006 555892576 /nfs/dbraw/zinc/89/25/76/555892576.db2.gz HKVUGXFSRMBJHL-LKUDQCMESA-N 1 1 469.610 5.073 40 10 JKCBMO CCOC(=O)c1c(C)oc2c1c([C@@H](c1ccccc1)[NH+]1CCN(C)CC1)c(O)c1ccccc21 ZINC000023292222 556038333 /nfs/dbraw/zinc/03/83/33/556038333.db2.gz WEMYAQHQZMANBN-RUZDIDTESA-N 1 1 458.558 5.114 40 10 JKCBMO CC[NH+](CC)Cc1cc(C)c(O)c(N=Nc2ccc(-c3ccc(N)c(OC)c3)cc2OC)c1C ZINC000017106774 556216987 /nfs/dbraw/zinc/21/69/87/556216987.db2.gz TTXQYGQKRNBEHG-FLWNBWAVSA-N 1 1 462.594 6.533 40 10 JKCBMO COc1cc(/N=N\c2c(Cl)cc([N+](=O)[O-])cc2Cl)c(OC)cc1/N=N\c1ccc(N)[nH+]c1N ZINC000104229745 569843547 /nfs/dbraw/zinc/84/35/47/569843547.db2.gz GUAWFFBKFCAZJW-FNBANUKLSA-N 1 1 491.295 6.309 40 10 JKCBMO CC[NH+](CC)c1ccc(-n2c(C)cc([C@H]3[C@@H](c4ccccn4)NC(=S)N3CC(C)C)c2C)cc1 ZINC000222923440 569894469 /nfs/dbraw/zinc/89/44/69/569894469.db2.gz JZGHPIMMQAXZQZ-SXOMAYOGSA-N 1 1 475.706 5.964 40 10 JKCBMO CC[NH+](CC)c1ccc(-n2c(C)cc([C@@H]3[C@@H](c4ccccn4)NC(=S)N3CCCOC)c2C)cc1 ZINC000223057062 569898055 /nfs/dbraw/zinc/89/80/55/569898055.db2.gz QGCVSCXYIDFBRX-KAYWLYCHSA-N 1 1 491.705 5.344 40 10 JKCBMO C[C@@H](NC(=O)C1CC[NH+](Cc2ccc(Cl)cc2F)CC1)c1ccc(N2CCCCC2)cc1 ZINC000225586980 570007773 /nfs/dbraw/zinc/00/77/73/570007773.db2.gz GEMYBOKLFNNFDE-LJQANCHMSA-N 1 1 458.021 5.559 40 10 JKCBMO CC[NH+](CC)c1ccc(-n2c(C)cc(/C=C3/NC(=O)N(Cc4ccc(C)cc4)C3=O)c2C)cc1 ZINC000409236084 570179783 /nfs/dbraw/zinc/17/97/83/570179783.db2.gz QTTASVNBVQBUFZ-YZSQISJMSA-N 1 1 456.590 5.342 40 10 JKCBMO CCOC(=O)c1c(C)oc2c1c([C@@H](c1ccc(OC)cc1)[NH+]1CCCC1)c(O)c1ccccc21 ZINC000015441578 521401457 /nfs/dbraw/zinc/40/14/57/521401457.db2.gz YTAUIKNYOQPLRM-RUZDIDTESA-N 1 1 459.542 5.971 40 10 JKCBMO CCOC(=O)c1c(C)oc2c1c([C@H](c1ccc(C)cc1)[NH+]1CCCCC1)c(O)c1ccccc21 ZINC000002667761 554278992 /nfs/dbraw/zinc/27/89/92/554278992.db2.gz APLRAQIVVGEOEZ-SANMLTNESA-N 1 1 457.570 6.660 40 10 JKCBMO CC[NH+](CC)c1ccc(NC2=NC(=O)C(=Cc3ccc(-c4ccc(Br)cc4)o3)S2)cc1 ZINC000008821047 554708497 /nfs/dbraw/zinc/70/84/97/554708497.db2.gz XYBLLIMHQNJEFX-PXLXIMEGSA-N 1 1 496.430 6.638 40 10 JKCBMO CC[NH+](CC)c1ccc(NC2=NC(=O)C(=Cc3ccc(-c4ccc(Cl)c(Cl)c4)o3)S2)cc1 ZINC000008821018 554708563 /nfs/dbraw/zinc/70/85/63/554708563.db2.gz GUUGVEXKSZUZMR-HYARGMPZSA-N 1 1 486.424 7.182 40 10 JKCBMO CC[NH+](CC)c1ccc(NC2=NC(=O)C(=Cc3ccc(-c4c(Cl)cccc4Cl)o3)S2)cc1 ZINC000008821716 554710362 /nfs/dbraw/zinc/71/03/62/554710362.db2.gz BZPBUSKOWMMDEF-KGENOOAVSA-N 1 1 486.424 7.182 40 10 JKCBMO CCN(CC)c1ccc([C@H]2[C@@H]3CCCC[C@]3(O)CC[N@H+]2CC(=O)Nc2ccc(Cl)cc2)cc1 ZINC000009282630 555052173 /nfs/dbraw/zinc/05/21/73/555052173.db2.gz VNDRKTXYLQGOEN-URORMMCBSA-N 1 1 470.057 5.493 40 10 JKCBMO CCOC(=O)c1[nH]c2ccc(OC)cc2c1/N=N\N1CC[NH+](C(c2ccccc2)c2ccccc2)CC1 ZINC000100702613 569767184 /nfs/dbraw/zinc/76/71/84/569767184.db2.gz HQKLNWNFPBAZAE-MVJHLKBCSA-N 1 1 497.599 5.759 40 10 JKCBMO CCCN1C(=S)N[C@@H](c2ccccn2)[C@@H]1c1cc(C)n(-c2ccc([NH+](CC)CC)cc2)c1C ZINC000222878249 569893345 /nfs/dbraw/zinc/89/33/45/569893345.db2.gz OMJIKKCSSDTWNA-UIOOFZCWSA-N 1 1 461.679 5.718 40 10 JKCBMO CCCCN1C(=S)N[C@@H](c2ccccn2)[C@@H]1c1cc(C)n(-c2ccc([NH+](CC)CC)cc2)c1C ZINC000222968075 569895718 /nfs/dbraw/zinc/89/57/18/569895718.db2.gz IBKQLBITKLMILS-SVBPBHIXSA-N 1 1 475.706 6.108 40 10 JKCBMO CC[NH+](CC)c1ccc(-n2c(C)cc([C@H]3[C@H](c4ccccn4)NC(=S)N3Cc3ccco3)c2C)cc1 ZINC000223349037 569908159 /nfs/dbraw/zinc/90/81/59/569908159.db2.gz FFYHQTSRHNQVJN-NSOVKSMOSA-N 1 1 499.684 6.101 40 10 JKCBMO CC[NH+](CC)c1ccc(-n2c(C)cc([C@H]3[C@@H](c4ccccn4)NC(=S)N3c3ccccc3)c2C)cc1 ZINC000224168972 569935145 /nfs/dbraw/zinc/93/51/45/569935145.db2.gz NDBLIUJVVUVBNH-WDYNHAJCSA-N 1 1 495.696 6.512 40 10 JKCBMO CC[NH+](CC)c1ccc(-n2c(C)cc(/C=C3/SC(=S)N(c4ccccc4)C3=O)c2C)cc1 ZINC000408901002 570068536 /nfs/dbraw/zinc/06/85/36/570068536.db2.gz BLOHPVNMEMXIBB-JJIBRWJFSA-N 1 1 461.656 6.346 40 10 JKCBMO CCOC(=O)c1[nH]c2ccccc2c1/N=N\N1CC[NH+](C2c3ccccc3-c3ccccc32)CC1 ZINC000020840283 195230092 /nfs/dbraw/zinc/23/00/92/195230092.db2.gz TVTZNDXIMDIPKX-KTMFPKCZSA-N 1 1 465.557 5.731 40 10 JKCBMO CCOC(=O)c1c(C)oc2c1c([C@H](c1ccc(OC)cc1)[NH+]1CCCCC1)c(O)c1ccccc21 ZINC000002667765 554278968 /nfs/dbraw/zinc/27/89/68/554278968.db2.gz LLPZSOPTOVLDIY-SANMLTNESA-N 1 1 473.569 6.361 40 10 JKCBMO CC[NH+](CC)c1ccc(NC2=NC(=O)C(=Cc3ccc(-c4ccccc4Cl)o3)S2)cc1 ZINC000008820939 554708288 /nfs/dbraw/zinc/70/82/88/554708288.db2.gz HTKXOPORQPXZLB-PXLXIMEGSA-N 1 1 451.979 6.529 40 10 JKCBMO CC[NH+](CC)c1ccc(-n2c(C)cc([C@H]3[C@H](c4ccccn4)NC(=S)N3C(C)C)c2C)cc1 ZINC000222833108 569892151 /nfs/dbraw/zinc/89/21/51/569892151.db2.gz PFQZKRTVFOQHHK-UIOOFZCWSA-N 1 1 461.679 5.716 40 10 JKCBMO CCCN1C(=S)N[C@H](c2ccccn2)[C@H]1c1cc(C)n(-c2ccc([NH+](CC)CC)cc2)c1C ZINC000222878418 569893342 /nfs/dbraw/zinc/89/33/42/569893342.db2.gz OMJIKKCSSDTWNA-CLJLJLNGSA-N 1 1 461.679 5.718 40 10 JKCBMO CC[NH+](CC)c1ccc(-n2c(C)cc([C@H]3[C@H](c4ccccn4)NC(=S)N3CC(C)C)c2C)cc1 ZINC000222923546 569894499 /nfs/dbraw/zinc/89/44/99/569894499.db2.gz JZGHPIMMQAXZQZ-SVBPBHIXSA-N 1 1 475.706 5.964 40 10 JKCBMO CCCCN1C(=S)N[C@H](c2ccccn2)[C@@H]1c1cc(C)n(-c2ccc([NH+](CC)CC)cc2)c1C ZINC000222968136 569895715 /nfs/dbraw/zinc/89/57/15/569895715.db2.gz IBKQLBITKLMILS-SXOMAYOGSA-N 1 1 475.706 6.108 40 10 JKCBMO CC[NH+](CC)c1ccc(-n2c(C)cc([C@H]3[C@@H](c4ccccn4)NC(=S)N3CCCOC)c2C)cc1 ZINC000223057132 569898066 /nfs/dbraw/zinc/89/80/66/569898066.db2.gz QGCVSCXYIDFBRX-SXOMAYOGSA-N 1 1 491.705 5.344 40 10 JKCBMO C[C@H](NC(=O)C1CC[NH+](Cc2ccc(Cl)cc2F)CC1)c1ccc(N2CCCCC2)cc1 ZINC000225587012 570007766 /nfs/dbraw/zinc/00/77/66/570007766.db2.gz GEMYBOKLFNNFDE-IBGZPJMESA-N 1 1 458.021 5.559 40 10 JKCBMO C[C@@H](NC(=O)C1CC[NH+](Cc2ccc(Cl)cc2F)CC1)c1ccc(N2CCC(C)CC2)cc1 ZINC000225586805 570007776 /nfs/dbraw/zinc/00/77/76/570007776.db2.gz KIYYQPORMDHHBZ-HXUWFJFHSA-N 1 1 472.048 5.805 40 10 JKCBMO C[C@@H](NC(=O)C1CC[NH+](Cc2ccc(Cl)cc2F)CC1)c1ccc(N2CCC[C@@H](C)C2)cc1 ZINC000225587056 570007812 /nfs/dbraw/zinc/00/78/12/570007812.db2.gz KLFNXOAMRCSMFZ-WOJBJXKFSA-N 1 1 472.048 5.805 40 10 JKCBMO C[C@H]1CCCN(c2ccc(CNC(=O)C3CC[NH+](Cc4ccc(Cl)cc4F)CC3)cc2)C1 ZINC000225587537 570007850 /nfs/dbraw/zinc/00/78/50/570007850.db2.gz DEUGYUJUCSNLIG-IBGZPJMESA-N 1 1 458.021 5.244 40 10 JKCBMO C[C@@H]1CCCN(c2ccc(CNC(=O)C3CC[NH+](Cc4ccc(Cl)cc4F)CC3)cc2)C1 ZINC000225587510 570007896 /nfs/dbraw/zinc/00/78/96/570007896.db2.gz DEUGYUJUCSNLIG-LJQANCHMSA-N 1 1 458.021 5.244 40 10 JKCBMO CC[NH+](CC)c1ccc(-n2c(C)cc(/C=C3/NC(=O)N(c4cccc(Cl)c4)C3=O)c2C)cc1 ZINC000409072700 570118925 /nfs/dbraw/zinc/11/89/25/570118925.db2.gz KNBIYWWYVAYJOO-BUVRLJJBSA-N 1 1 462.981 5.691 40 10 JKCBMO CCN(CC)c1ccc([C@H]2[C@H]3CCCC[C@]3(O)CC[N@H+]2CC(=O)Nc2ccc(Cl)cc2)cc1 ZINC000009282632 555052502 /nfs/dbraw/zinc/05/25/02/555052502.db2.gz VNDRKTXYLQGOEN-STXQHDJLSA-N 1 1 470.057 5.493 40 10 JKCBMO CCCC[NH2+][C@@H](c1ccc(N(CC)CC)cc1)C(Br)(Br)Br ZINC000017380305 556260533 /nfs/dbraw/zinc/26/05/33/556260533.db2.gz JHZXOFMKKFEOIR-HNNXBMFYSA-N 1 1 485.102 5.802 40 10 JKCBMO CC[NH+](CC)c1ccc(-n2c(C)cc([C@@H]3[C@@H](c4ccccn4)NC(=S)N3C(C)C)c2C)cc1 ZINC000222832919 569892188 /nfs/dbraw/zinc/89/21/88/569892188.db2.gz PFQZKRTVFOQHHK-CLJLJLNGSA-N 1 1 461.679 5.716 40 10 JKCBMO CC[NH+](CC)c1ccc(-n2c(C)cc([C@H]3[C@@H](c4ccccn4)NC(=S)N3Cc3ccco3)c2C)cc1 ZINC000223348929 569908166 /nfs/dbraw/zinc/90/81/66/569908166.db2.gz FFYHQTSRHNQVJN-IZLXSDGUSA-N 1 1 499.684 6.101 40 10 JKCBMO CC[NH+](CC)c1ccc(-n2c(C)cc([C@@H]3[C@@H](c4ccccn4)NC(=S)N3C3CCCC3)c2C)cc1 ZINC000225017835 569969410 /nfs/dbraw/zinc/96/94/10/569969410.db2.gz BVZITTYEUJVOGX-VSGBNLITSA-N 1 1 487.717 6.250 40 10 JKCBMO CC[NH+](CC)c1ccc(-n2c(C)cc(/C=C3/NC(=O)N(Cc4ccc(F)cc4)C3=O)c2C)cc1 ZINC000409009465 570099066 /nfs/dbraw/zinc/09/90/66/570099066.db2.gz AEXPZMWVXYLVLJ-PCLIKHOPSA-N 1 1 460.553 5.172 40 10 JKCBMO CC[NH+](CC)c1ccc(-n2c(C)cc(/C=C3/SC(=O)N(CC4CCCCC4)C3=O)c2C)cc1 ZINC000409133339 570141144 /nfs/dbraw/zinc/14/11/44/570141144.db2.gz QIBPEAJPBMKLLO-KOEQRZSOSA-N 1 1 465.663 6.557 40 10 JKCBMO CC[NH+](CC)c1ccc(-n2c(C)cc(/C=C3/SC(=O)N(c4ccc(Cl)cc4)C3=O)c2C)cc1 ZINC000409191243 570162012 /nfs/dbraw/zinc/16/20/12/570162012.db2.gz FGJPQWRQFUQGDL-LFVJCYFKSA-N 1 1 480.033 6.835 40 10 JKCBMO CC[NH+](CC)c1ccc(NC2=NC(=O)C(=Cc3ccc(OCc4ccc(C)cc4)cc3)S2)cc1 ZINC000008820773 554707875 /nfs/dbraw/zinc/70/78/75/554707875.db2.gz HSIWYCSFEVVDQD-ITYLOYPMSA-N 1 1 471.626 6.503 40 10 JKCBMO CC[NH+](CC)c1ccc(NC2=NC(=O)C(=Cc3ccc(-c4cc(Cl)ccc4Cl)o3)S2)cc1 ZINC000008820988 554708259 /nfs/dbraw/zinc/70/82/59/554708259.db2.gz NNAUDHYKMUYEAW-HYARGMPZSA-N 1 1 486.424 7.182 40 10 JKCBMO COc1cc(/N=N/c2c(Cl)cc([N+](=O)[O-])cc2Cl)c(OC)cc1/N=N/c1ccc(N)[nH+]c1N ZINC000018251929 556316535 /nfs/dbraw/zinc/31/65/35/556316535.db2.gz GUAWFFBKFCAZJW-PAMTUDGESA-N 1 1 491.295 6.309 40 10 JKCBMO CCc1cccc(CC)c1NC(=O)c1c(C)oc2ccc(O)c(C[N@H+]3C[C@@H](C)O[C@@H](C)C3)c21 ZINC000038819018 569808043 /nfs/dbraw/zinc/80/80/43/569808043.db2.gz ATIUBVXVTHKCPI-CALCHBBNSA-N 1 1 450.579 5.433 40 10 JKCBMO CCc1cccc(CC)c1NC(=O)c1c(C)oc2ccc(O)c(C[N@@H+]3C[C@@H](C)O[C@@H](C)C3)c21 ZINC000038819018 569808044 /nfs/dbraw/zinc/80/80/44/569808044.db2.gz ATIUBVXVTHKCPI-CALCHBBNSA-N 1 1 450.579 5.433 40 10 JKCBMO COc1cc(/N=N\c2c(Cl)cc([N+](=O)[O-])cc2Cl)c(OC)cc1/N=N/c1ccc(N)[nH+]c1N ZINC000104229749 569843551 /nfs/dbraw/zinc/84/35/51/569843551.db2.gz GUAWFFBKFCAZJW-COGCMUBNSA-N 1 1 491.295 6.309 40 10 JKCBMO CCCN1C(=S)N[C@@H](c2ccccn2)[C@H]1c1cc(C)n(-c2ccc([NH+](CC)CC)cc2)c1C ZINC000222878359 569893352 /nfs/dbraw/zinc/89/33/52/569893352.db2.gz OMJIKKCSSDTWNA-IZZNHLLZSA-N 1 1 461.679 5.718 40 10 JKCBMO CC[NH+](CC)c1ccc(-n2c(C)cc([C@@H]3[C@@H](c4ccccn4)NC(=S)N3CC(C)C)c2C)cc1 ZINC000222923387 569894467 /nfs/dbraw/zinc/89/44/67/569894467.db2.gz JZGHPIMMQAXZQZ-KAYWLYCHSA-N 1 1 475.706 5.964 40 10 JKCBMO CC[NH+](CC)c1ccc(-n2c(C)cc([C@H]3[C@H](c4ccccn4)NC(=S)N3CCCOC)c2C)cc1 ZINC000223057238 569898030 /nfs/dbraw/zinc/89/80/30/569898030.db2.gz QGCVSCXYIDFBRX-SVBPBHIXSA-N 1 1 491.705 5.344 40 10 JKCBMO CC[NH+](CC)c1ccc(-n2c(C)cc([C@@H]3[C@H](c4ccccn4)NC(=S)N3c3ccccc3)c2C)cc1 ZINC000224169020 569935200 /nfs/dbraw/zinc/93/52/00/569935200.db2.gz NDBLIUJVVUVBNH-URLMMPGGSA-N 1 1 495.696 6.512 40 10 JKCBMO CCc1ccc(N[C@@H]2NC(=O)/C(=C/c3cc(C)n(-c4ccc([NH+](CC)CC)cc4)c3C)S2)cc1 ZINC000408786582 570043262 /nfs/dbraw/zinc/04/32/62/570043262.db2.gz KYWBYGAOBXNVBX-FHMSYZJOSA-N 1 1 474.674 6.102 40 10 JKCBMO C[C@H](NC(=O)C1CC[NH+](Cc2ccc(Cl)cc2F)CC1)c1ccc(N2CCC[C@H](C)C2)cc1 ZINC000260801660 570158694 /nfs/dbraw/zinc/15/86/94/570158694.db2.gz KLFNXOAMRCSMFZ-PMACEKPBSA-N 1 1 472.048 5.805 40 10 JKCBMO O=C1C=CC(=[NH+]Nc2cccc(C(F)(F)F)c2)C=C1c1nc(=O)c2c3c(sc2[nH]1)CCCC3 ZINC000409253619 570186520 /nfs/dbraw/zinc/18/65/20/570186520.db2.gz UTPLLOBPHBKVPK-FLWNBWAVSA-N 1 1 470.476 7.083 40 10 JKCBMO CCCC[NH+](CCCC)Cc1cc(Nc2c3ccc(Cl)cc3nc3ccc(OC)cc32)ccc1O ZINC000004522639 194391513 /nfs/dbraw/zinc/39/15/13/194391513.db2.gz QSYRCMJUJQFUQJ-UHFFFAOYSA-N 1 1 492.063 7.901 40 10 JKCBMO CN1Cc2cc3cc(c2[O-])C[N+](C)(C)Cc2c(Cl)c(c(Cl)c(c2Cl)C[N+](C)(C)C3)C1 ZINC000001560263 553977994 /nfs/dbraw/zinc/97/79/94/553977994.db2.gz UVCVKJTZVDKXPX-UHFFFAOYSA-O 1 1 470.872 5.164 40 10 JKCBMO CC[NH+](CC)c1ccc(NC2=NC(=O)C(=Cc3ccc(-c4cccc(Cl)c4)o3)S2)cc1 ZINC000008820959 554708295 /nfs/dbraw/zinc/70/82/95/554708295.db2.gz IGUVYLQXEHRKEG-PXLXIMEGSA-N 1 1 451.979 6.529 40 10 JKCBMO CC[NH+](CC)c1ccc(NC2=NC(=O)C(=Cc3ccc(-c4ccccc4[N+](=O)[O-])o3)S2)cc1 ZINC000008821072 554708518 /nfs/dbraw/zinc/70/85/18/554708518.db2.gz DEZGPUJLBNHTJG-PXLXIMEGSA-N 1 1 462.531 5.783 40 10 JKCBMO CCc1cccc(CC)c1NC(=O)c1c(C)oc2ccc(O)c(C[NH+]3C[C@H](C)O[C@@H](C)C3)c21 ZINC000038819020 569808068 /nfs/dbraw/zinc/80/80/68/569808068.db2.gz ATIUBVXVTHKCPI-IRXDYDNUSA-N 1 1 450.579 5.433 40 10 JKCBMO CC[NH+](CC)c1ccc(-n2c(C)cc([C@H]3[C@@H](c4ccccn4)NC(=S)N3C(C)C)c2C)cc1 ZINC000222832979 569892202 /nfs/dbraw/zinc/89/22/02/569892202.db2.gz PFQZKRTVFOQHHK-FTJBHMTQSA-N 1 1 461.679 5.716 40 10 JKCBMO CCCN1C(=S)N[C@H](c2ccccn2)[C@@H]1c1cc(C)n(-c2ccc([NH+](CC)CC)cc2)c1C ZINC000222878309 569893379 /nfs/dbraw/zinc/89/33/79/569893379.db2.gz OMJIKKCSSDTWNA-FTJBHMTQSA-N 1 1 461.679 5.718 40 10 JKCBMO CC[NH+](CC)c1ccc(-n2c(C)cc([C@@H]3[C@H](c4ccccn4)NC(=S)N3CC(C)C)c2C)cc1 ZINC000222923499 569894472 /nfs/dbraw/zinc/89/44/72/569894472.db2.gz JZGHPIMMQAXZQZ-RRPNLBNLSA-N 1 1 475.706 5.964 40 10 JKCBMO CCCCN1C(=S)N[C@H](c2ccccn2)[C@H]1c1cc(C)n(-c2ccc([NH+](CC)CC)cc2)c1C ZINC000222968244 569895697 /nfs/dbraw/zinc/89/56/97/569895697.db2.gz IBKQLBITKLMILS-KAYWLYCHSA-N 1 1 475.706 6.108 40 10 JKCBMO CC[NH+](CC)c1ccc(-n2c(C)cc([C@@H]3[C@H](c4ccccn4)NC(=S)N3CCCOC)c2C)cc1 ZINC000223057187 569898028 /nfs/dbraw/zinc/89/80/28/569898028.db2.gz QGCVSCXYIDFBRX-RRPNLBNLSA-N 1 1 491.705 5.344 40 10 JKCBMO CC[NH+](CC)c1ccc(-n2c(C)cc([C@@H]3[C@@H](c4ccccn4)NC(=S)N3Cc3ccco3)c2C)cc1 ZINC000223348869 569908173 /nfs/dbraw/zinc/90/81/73/569908173.db2.gz FFYHQTSRHNQVJN-VSGBNLITSA-N 1 1 499.684 6.101 40 10 JKCBMO CC[NH+](CC)c1ccc(-n2c(C)cc([C@H]3[C@H](c4ccccn4)NC(=S)N3C3CCCC3)c2C)cc1 ZINC000225017948 569969401 /nfs/dbraw/zinc/96/94/01/569969401.db2.gz BVZITTYEUJVOGX-NSOVKSMOSA-N 1 1 487.717 6.250 40 10 JKCBMO CC[NH+](CC)c1ccc(-n2c(C)cc(/C=C3\NC(=O)N(Cc4ccc(Cl)cc4)C3=O)c2C)cc1 ZINC000408932641 570080559 /nfs/dbraw/zinc/08/05/59/570080559.db2.gz YOIFMOBFIOXIQA-XYGWBWBKSA-N 1 1 477.008 5.687 40 10 JKCBMO C[C@@H](NC(=O)C1CC[NH+](Cc2ccc(Cl)cc2F)CC1)c1ccc(N2CCC[C@H](C)C2)cc1 ZINC000260801665 570158668 /nfs/dbraw/zinc/15/86/68/570158668.db2.gz KLFNXOAMRCSMFZ-VQTJNVASSA-N 1 1 472.048 5.805 40 10 JKCBMO COc1ccc(/C=C2/SC(N3CC[NH+](C(c4ccccc4)c4ccccc4)CC3)=NC2=O)cc1OC ZINC000033457336 523414825 /nfs/dbraw/zinc/41/48/25/523414825.db2.gz PUAGBDQLGKMIBQ-LHLOQNFPSA-N 1 1 499.636 5.081 40 10 JKCBMO CCOC(=O)c1c(C)oc2c1c([C@@H](c1ccc(OC)cc1)[NH+]1CCCCC1)c(O)c1ccccc21 ZINC000002667764 554279003 /nfs/dbraw/zinc/27/90/03/554279003.db2.gz LLPZSOPTOVLDIY-AREMUKBSSA-N 1 1 473.569 6.361 40 10 JKCBMO CCOC(=O)c1c(C)oc2c1c([C@H](c1ccccc1)[NH+]1CCN(C)CC1)c(O)c1ccccc21 ZINC000023292220 556038315 /nfs/dbraw/zinc/03/83/15/556038315.db2.gz WEMYAQHQZMANBN-VWLOTQADSA-N 1 1 458.558 5.114 40 10 JKCBMO CCc1cccc(CC)c1NC(=O)c1c(C)oc2ccc(O)c(C[NH+]3C[C@@H](C)O[C@H](C)C3)c21 ZINC000038819019 569807975 /nfs/dbraw/zinc/80/79/75/569807975.db2.gz ATIUBVXVTHKCPI-IAGOWNOFSA-N 1 1 450.579 5.433 40 10 JKCBMO CC[NH+](CC)c1ccc(-n2c(C)cc([C@@H]3[C@H](c4ccccn4)NC(=S)N3C(C)C)c2C)cc1 ZINC000222833049 569892153 /nfs/dbraw/zinc/89/21/53/569892153.db2.gz PFQZKRTVFOQHHK-IZZNHLLZSA-N 1 1 461.679 5.716 40 10 JKCBMO CC[NH+](CC)c1ccc(-n2c(C)cc([C@@H]3[C@H](c4ccccn4)NC(=S)N3Cc3ccco3)c2C)cc1 ZINC000223348983 569908168 /nfs/dbraw/zinc/90/81/68/569908168.db2.gz FFYHQTSRHNQVJN-WUFINQPMSA-N 1 1 499.684 6.101 40 10 JKCBMO CC[NH+](CC)c1ccc(-n2c(C)cc([C@@H]3[C@@H](c4ccccn4)NC(=S)N3c3ccccc3)c2C)cc1 ZINC000224168925 569935191 /nfs/dbraw/zinc/93/51/91/569935191.db2.gz NDBLIUJVVUVBNH-FQLXRVMXSA-N 1 1 495.696 6.512 40 10 JKCBMO CC[NH+](CC)c1ccc(-n2c(C)cc([C@H]3[C@@H](c4ccccn4)NC(=S)N3C3CCCC3)c2C)cc1 ZINC000225017873 569969443 /nfs/dbraw/zinc/96/94/43/569969443.db2.gz BVZITTYEUJVOGX-IZLXSDGUSA-N 1 1 487.717 6.250 40 10 JKCBMO C[C@H](NC(=O)C1CC[NH+](Cc2ccc(Cl)cc2F)CC1)c1ccc(N2CCC[C@@H](C)C2)cc1 ZINC000225587085 570007749 /nfs/dbraw/zinc/00/77/49/570007749.db2.gz KLFNXOAMRCSMFZ-UXHICEINSA-N 1 1 472.048 5.805 40 10 JKCBMO CC[NH+](CC)c1ccc(-n2c(C)cc(/C=C3/NC(=O)N(Cc4cccc(C)c4)C3=O)c2C)cc1 ZINC000409244351 570183502 /nfs/dbraw/zinc/18/35/02/570183502.db2.gz BJNDAXIPYGMDDT-YZSQISJMSA-N 1 1 456.590 5.342 40 10 JKCBMO CCOC(=O)c1c(C)oc2c1c([C@@H](c1ccc(C)cc1)[NH+]1CCCCC1)c(O)c1ccccc21 ZINC000002667760 554279059 /nfs/dbraw/zinc/27/90/59/554279059.db2.gz APLRAQIVVGEOEZ-AREMUKBSSA-N 1 1 457.570 6.660 40 10 JKCBMO CC[NH+](CC)c1ccc(NC2=NC(=O)C(=Cc3ccc(OCc4ccccc4Cl)cc3)S2)cc1 ZINC000008820801 554707905 /nfs/dbraw/zinc/70/79/05/554707905.db2.gz MSVVBWOICWAVJZ-UQQQWYQISA-N 1 1 492.044 6.848 40 10 JKCBMO COc1ccc(NC(=O)c2c(C)oc3ccc(O)c(C[N@H+]4C[C@@]5(C)C[C@@H]4CC(C)(C)C5)c32)cc1 ZINC000008717883 569596949 /nfs/dbraw/zinc/59/69/49/569596949.db2.gz NIRVXWSUHCFHDV-VKGTZQKMSA-N 1 1 462.590 6.108 40 10 JKCBMO COc1cc(/N=N\c2ccc(N)[nH+]c2N)c(OC)cc1/N=N/c1c(Cl)cc([N+](=O)[O-])cc1Cl ZINC000104229755 569843596 /nfs/dbraw/zinc/84/35/96/569843596.db2.gz GUAWFFBKFCAZJW-LYJPHZJBSA-N 1 1 491.295 6.309 40 10 JKCBMO CCCCN1C(=S)N[C@@H](c2ccccn2)[C@H]1c1cc(C)n(-c2ccc([NH+](CC)CC)cc2)c1C ZINC000222968184 569895745 /nfs/dbraw/zinc/89/57/45/569895745.db2.gz IBKQLBITKLMILS-RRPNLBNLSA-N 1 1 475.706 6.108 40 10 JKCBMO CC[NH+](CC)c1ccc(-n2c(C)cc([C@H]3[C@H](c4ccccn4)NC(=S)N3c3ccccc3)c2C)cc1 ZINC000224169072 569935161 /nfs/dbraw/zinc/93/51/61/569935161.db2.gz NDBLIUJVVUVBNH-VMPREFPWSA-N 1 1 495.696 6.512 40 10 JKCBMO CC[NH+](CC)c1ccc(-n2c(C)cc([C@@H]3[C@H](c4ccccn4)NC(=S)N3C3CCCC3)c2C)cc1 ZINC000225017911 569969416 /nfs/dbraw/zinc/96/94/16/569969416.db2.gz BVZITTYEUJVOGX-WUFINQPMSA-N 1 1 487.717 6.250 40 10 JKCBMO C[C@H](NC(=O)C1CC[NH+](Cc2ccc(Cl)cc2F)CC1)c1ccc(N2CCC(C)CC2)cc1 ZINC000225586834 570007802 /nfs/dbraw/zinc/00/78/02/570007802.db2.gz KIYYQPORMDHHBZ-FQEVSTJZSA-N 1 1 472.048 5.805 40 10 JKCBMO CCc1ccc(N[C@H]2NC(=O)/C(=C/c3cc(C)n(-c4ccc([NH+](CC)CC)cc4)c3C)S2)cc1 ZINC000408786590 570043296 /nfs/dbraw/zinc/04/32/96/570043296.db2.gz KYWBYGAOBXNVBX-OXWVMCNISA-N 1 1 474.674 6.102 40 10 JKCBMO CC[NH+](CC)c1ccc(-n2c(C)cc(/C=C3/SC(=O)N(CCCc4ccccc4)C3=O)c2C)cc1 ZINC000409127190 570138619 /nfs/dbraw/zinc/13/86/19/570138619.db2.gz BZZWUPMOXTVIPA-NHFJDJAPSA-N 1 1 487.669 6.609 40 10 JKCBMO CC[NH+](CC)c1ccc(-n2c(C)cc(/C=C3/SC(=O)N(c4cccc(Cl)c4)C3=O)c2C)cc1 ZINC000409203619 570166466 /nfs/dbraw/zinc/16/64/66/570166466.db2.gz ZJJVQXXOWCMAEM-BUVRLJJBSA-N 1 1 480.033 6.835 40 10 JKCBMO CC[NH+](CC)c1ccc(-n2c(C)cc(/C=C3/SC(=O)N(Cc4ccc(Cl)cc4)C3=O)c2C)cc1 ZINC000409238303 570180805 /nfs/dbraw/zinc/18/08/05/570180805.db2.gz WUESKNOXIGLCOG-PCLIKHOPSA-N 1 1 494.060 6.830 40 10 JKCBMO CC[NH+](CC)c1ccc(-n2c(C)cc(/C=C3/NC(=O)N(c4ccc(Cl)cc4)C3=O)c2C)cc1 ZINC000409246046 570184227 /nfs/dbraw/zinc/18/42/27/570184227.db2.gz DCCZPYZELICUFJ-LFVJCYFKSA-N 1 1 462.981 5.691 40 10 JKCBMO