smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CN(C)C(=O)c1ccc(NC(=O)C(C#N)=C([O-])c2cn(-c3ccc(Br)cc3)nn2)cc1 ZINC001263375537 1059479207 /nfs/dbraw/zinc/47/92/07/1059479207.db2.gz RSJUCBUOCHGNFP-QGZVFWFLSA-N -1 3 481.310 2.693 20 30 JFEDHM C[C@@H](CC(=O)NCCc1ccc(N2CCCCC2)cc1)/N=C1/[N-]S(=O)(=O)c2ccccc21 ZINC001290913618 1062787902 /nfs/dbraw/zinc/78/79/02/1062787902.db2.gz GBHPDUOXYRUVAL-SFHVURJKSA-N -1 3 454.596 2.853 20 30 JFEDHM C[C@H](CC(=O)NCCc1ccc(N2CCCCC2)cc1)/N=C1/[N-]S(=O)(=O)c2ccccc21 ZINC001290913617 1062787971 /nfs/dbraw/zinc/78/79/71/1062787971.db2.gz GBHPDUOXYRUVAL-GOSISDBHSA-N -1 3 454.596 2.853 20 30 JFEDHM CSc1nc(Cl)c(C=N[O-])c(N2CC[C@@]3(C2)CN(c2cccc(F)c2)C(=O)CN3C)n1 ZINC001165005472 722262479 /nfs/dbraw/zinc/26/24/79/722262479.db2.gz XHHMCFGKFWHDKK-HXUWFJFHSA-N -1 3 464.954 2.727 20 30 JFEDHM Cc1ccc(N2CCN(C(=O)C[C@H](C)/N=C3/[N-]S(=O)(=O)c4ccccc43)[C@@H](C)C2)cc1C ZINC001294262748 1061764835 /nfs/dbraw/zinc/76/48/35/1061764835.db2.gz DXQQBLBVMNVSRJ-OALUTQOASA-N -1 3 454.596 2.858 20 30 JFEDHM C[C@H](CC(=O)N(C)Cc1ccc(Br)cc1)/N=C1/[N-]S(=O)(=O)c2ccccc21 ZINC001290101198 1061830644 /nfs/dbraw/zinc/83/06/44/1061830644.db2.gz CAUKXGNXJZPBTC-CYBMUJFWSA-N -1 3 450.358 2.925 20 30 JFEDHM CC(C)C[C@@H](/N=C1/[N-]S(=O)(=O)c2ccccc21)C(=O)N1CCc2ccc([N+](=O)[O-])cc2C1 ZINC001294551048 1062076141 /nfs/dbraw/zinc/07/61/41/1062076141.db2.gz ZDFHHORYTXOXOB-LJQANCHMSA-N -1 3 456.524 2.633 20 30 JFEDHM CCCC[C@@H](/N=C1/[N-]S(=O)(=O)c2ccccc21)C(=O)NCc1cccc2c1OCCCO2 ZINC001294768500 1062363262 /nfs/dbraw/zinc/36/32/62/1062363262.db2.gz NBFYVILBWMJBKG-GOSISDBHSA-N -1 3 457.552 2.762 20 30 JFEDHM O=C([C@H]1CCCN(C(=O)c2ccc(F)cc2)C1)N([O-])CCCN1C(=O)c2ccccc2C1=O ZINC001306893619 1062547978 /nfs/dbraw/zinc/54/79/78/1062547978.db2.gz YWAHAWYDEKJSMU-KRWDZBQOSA-N -1 3 453.470 2.582 20 30 JFEDHM C=CC[N-]S(=O)(=O)c1cc(C(=O)N[C@@H]2Cc3ccccc3O[C@H]2C(F)(F)F)ccc1F ZINC001279721945 1059990122 /nfs/dbraw/zinc/99/01/22/1059990122.db2.gz YPXOUSHCEMFWAT-CRAIPNDOSA-N -1 3 458.433 2.954 20 30 JFEDHM CC(C)C[C@H](/N=C1/[N-]S(=O)(=O)c2ccccc21)C(=O)NCc1ccccc1-n1ccnc1 ZINC001295779721 1063785963 /nfs/dbraw/zinc/78/59/63/1063785963.db2.gz BIHCCWUKKKKWQP-IBGZPJMESA-N -1 3 451.552 2.642 20 30 JFEDHM COc1cc(OC)cc(C(=O)Nc2ccc([O-])c(C(=O)NCC3CCN(CC#N)CC3)c2)c1 ZINC001293421149 1066002267 /nfs/dbraw/zinc/00/22/67/1066002267.db2.gz YLJNPNIWIKGZHH-UHFFFAOYSA-N -1 3 452.511 2.627 20 30 JFEDHM CC(C)N(C)S(=O)(=O)c1ccc(F)c(C(=O)[N-]c2ncn(Cc3ccc(C#N)cc3)n2)c1 ZINC001265539668 1059882545 /nfs/dbraw/zinc/88/25/45/1059882545.db2.gz PQPFZLJFSTVFPE-UHFFFAOYSA-N -1 3 456.503 2.618 20 30 JFEDHM C=CCSCCn1c(N2CCN(C(=O)c3ccccc3[O-])CC2)nnc1[C@]1(OCC)CCOC1 ZINC001286836369 1061090056 /nfs/dbraw/zinc/09/00/56/1061090056.db2.gz LTQZDPOPFFVSGN-DEOSSOPVSA-N -1 3 487.626 2.517 20 30 JFEDHM CC(C)C[C@@H](/N=C1/[N-]S(=O)(=O)c2ccccc21)C(=O)NCc1ccccc1-n1cccn1 ZINC001295140981 1062959453 /nfs/dbraw/zinc/95/94/53/1062959453.db2.gz JRJFPGVZZSAABE-LJQANCHMSA-N -1 3 451.552 2.642 20 30 JFEDHM N#Cc1ccc(OC2CCC(NC(=O)c3ccc(F)c(S(=O)(=O)[N-]C4CC4)c3)CC2)nc1 ZINC001295212006 1063026372 /nfs/dbraw/zinc/02/63/72/1063026372.db2.gz PQOBFPIZGHCXRO-UHFFFAOYSA-N -1 3 458.515 2.653 20 30 JFEDHM C[C@H](CC(=O)N[C@H](C)c1ccc(N2CCCC2=O)cc1)/N=C1/[N-]S(=O)(=O)c2ccccc21 ZINC001292157926 1064938182 /nfs/dbraw/zinc/93/81/82/1064938182.db2.gz SUKLWXHJGLEOTD-HZPDHXFCSA-N -1 3 454.552 2.508 20 30 JFEDHM CC(C)C[C@@H](/N=C1/[N-]S(=O)(=O)c2ccccc21)C(=O)N(C)Cc1nc2ccccc2n1C ZINC001292871878 1065581200 /nfs/dbraw/zinc/58/12/00/1065581200.db2.gz HDQUQGBMUWTIDB-GOSISDBHSA-N -1 3 453.568 2.685 20 30 JFEDHM CCCC[C@H](/N=C1/[N-]S(=O)(=O)c2ccccc21)C(=O)NCc1ccnc(OCC2CC2)c1 ZINC001292929692 1065619897 /nfs/dbraw/zinc/61/98/97/1065619897.db2.gz XZZKDNVGABSLNQ-IBGZPJMESA-N -1 3 456.568 2.784 20 30 JFEDHM C[C@@H](CC(=O)N(Cc1ccccc1)CC1CCOCC1)/N=C1/[N-]S(=O)(=O)c2ccccc21 ZINC001293352882 1065961355 /nfs/dbraw/zinc/96/13/55/1065961355.db2.gz ZHAILADVIWXKLX-SFHVURJKSA-N -1 3 455.580 2.959 20 30 JFEDHM CCCC[C@H](/N=C1/[N-]S(=O)(=O)c2ccccc21)C(=O)NCc1cccc2c1OCCCO2 ZINC001294768501 1062363144 /nfs/dbraw/zinc/36/31/44/1062363144.db2.gz NBFYVILBWMJBKG-SFHVURJKSA-N -1 3 457.552 2.762 20 30 JFEDHM COC(=O)c1ccc(OC(C)C)c(NC(=O)C[C@@H](C)/N=C2/[N-]S(=O)(=O)c3ccccc32)c1 ZINC001292259573 1065039466 /nfs/dbraw/zinc/03/94/66/1065039466.db2.gz YCHNSUFJAOJBGK-CQSZACIVSA-N -1 3 459.524 2.716 20 30 JFEDHM C[C@H](CC(=O)N(Cc1ccccc1)CC1CCOCC1)/N=C1/[N-]S(=O)(=O)c2ccccc21 ZINC001293352876 1065961277 /nfs/dbraw/zinc/96/12/77/1065961277.db2.gz ZHAILADVIWXKLX-GOSISDBHSA-N -1 3 455.580 2.959 20 30 JFEDHM CN(C)C(=O)c1ccc(NC(=O)C(C#N)=C([O-])c2cn(-c3ccc(Br)cc3)nn2)cc1 ZINC001263375536 1059478250 /nfs/dbraw/zinc/47/82/50/1059478250.db2.gz RSJUCBUOCHGNFP-KRWDZBQOSA-N -1 3 481.310 2.693 20 30 JFEDHM Cc1ccc(N2CCN(C(=O)[C@H](CC(C)C)/N=C3/[N-]S(=O)(=O)c4ccccc43)CC2)cc1 ZINC001295468091 1063473881 /nfs/dbraw/zinc/47/38/81/1063473881.db2.gz VASDJZFDBBXWJQ-NRFANRHFSA-N -1 3 454.596 2.797 20 30 JFEDHM C[C@H](CC(=O)N[C@@H](C)c1ccc(N2CCCC2=O)cc1)/N=C1/[N-]S(=O)(=O)c2ccccc21 ZINC001292157925 1064938241 /nfs/dbraw/zinc/93/82/41/1064938241.db2.gz SUKLWXHJGLEOTD-CVEARBPZSA-N -1 3 454.552 2.508 20 30 JFEDHM CC(C)C[C@H](/N=C1/[N-]S(=O)(=O)c2ccccc21)C(=O)N(C)Cc1nc2ccccc2n1C ZINC001292871879 1065581089 /nfs/dbraw/zinc/58/10/89/1065581089.db2.gz HDQUQGBMUWTIDB-SFHVURJKSA-N -1 3 453.568 2.685 20 30 JFEDHM CSc1nc(Cl)c(C=N[O-])c(N2CCC3(CC2)C(=O)NCCN3Cc2ccccc2)n1 ZINC001164945858 721971630 /nfs/dbraw/zinc/97/16/30/721971630.db2.gz UDNFDZTYAYGVEK-UHFFFAOYSA-N -1 3 460.991 2.631 20 30 JFEDHM CCCC[C@H](/N=C1/[N-]S(=O)(=O)c2ccccc21)C(=O)OCc1ccccc1N1CCOCC1 ZINC001263374991 1059478133 /nfs/dbraw/zinc/47/81/33/1059478133.db2.gz CEQVOFCAYKRMSI-FQEVSTJZSA-N -1 3 471.579 2.864 20 30 JFEDHM C#CCSCCn1c(-c2ccc3c(c2)OCO3)nnc1N1CCC(C[N-]C(=O)C(F)(F)F)CC1 ZINC001286498638 1060518963 /nfs/dbraw/zinc/51/89/63/1060518963.db2.gz CHQJKKHTGKDPHH-UHFFFAOYSA-N -1 3 495.527 2.935 20 30 JFEDHM C=C(C)Cn1c(CNC(=O)c2cccs2)nnc1N1CCN(C(=O)c2ccccc2[O-])CC1 ZINC001286601048 1060702333 /nfs/dbraw/zinc/70/23/33/1060702333.db2.gz IWBDDAVTFDZVJF-UHFFFAOYSA-N -1 3 466.567 2.514 20 30 JFEDHM C=CCCCCn1c(C(=O)Nc2ccccn2)nnc1N1CCN(C(=O)c2ccc([O-])cc2)CC1 ZINC001286682778 1060796090 /nfs/dbraw/zinc/79/60/90/1060796090.db2.gz CWTNWLYZSDJPLL-UHFFFAOYSA-N -1 3 475.553 2.950 20 30 JFEDHM CC(C)C[C@H](/N=C1/[N-]S(=O)(=O)c2ccccc21)C(=O)NCc1ccccc1-n1cccn1 ZINC001295140878 1062959342 /nfs/dbraw/zinc/95/93/42/1062959342.db2.gz JRJFPGVZZSAABE-IBGZPJMESA-N -1 3 451.552 2.642 20 30 JFEDHM CCCC[C@H](/N=C1/[N-]S(=O)(=O)c2ccccc21)C(=O)Nc1cccc([C@@H]2CNC(=O)C2)c1 ZINC001295333906 1063233626 /nfs/dbraw/zinc/23/36/26/1063233626.db2.gz RKSLVOANQDYWNG-LPHOPBHVSA-N -1 3 454.552 2.526 20 30 JFEDHM C=CCSCCn1c(N2CCN(C(=O)c3ccccc3[O-])CC2)nnc1[C@@]1(OCC)CCOC1 ZINC001286836370 1061089974 /nfs/dbraw/zinc/08/99/74/1061089974.db2.gz LTQZDPOPFFVSGN-XMMPIXPASA-N -1 3 487.626 2.517 20 30 JFEDHM C[C@@H](CC(=O)NCCc1ccccc1OC(F)(F)F)/N=C1/[N-]S(=O)(=O)c2ccccc21 ZINC001294984159 1062770208 /nfs/dbraw/zinc/77/02/08/1062770208.db2.gz PDYNQXRATYNLNB-ZDUSSCGKSA-N -1 3 455.458 2.761 20 30 JFEDHM CCCC[C@H](/N=C1/[N-]S(=O)(=O)c2ccccc21)C(=O)Nc1cccc([C@H]2CNC(=O)C2)c1 ZINC001295333905 1063234135 /nfs/dbraw/zinc/23/41/35/1063234135.db2.gz RKSLVOANQDYWNG-APWZRJJASA-N -1 3 454.552 2.526 20 30 JFEDHM CCN(CCn1c([C@@H]2CCCOC2)nnc1N1CCc2[n-]c(=O)c(C#N)cc2C1)CCC(F)(F)F ZINC001295853216 1063879590 /nfs/dbraw/zinc/87/95/90/1063879590.db2.gz PIJJWMZCIKKRNG-MRXNPFEDSA-N -1 3 493.534 2.981 20 30 JFEDHM CC(C)C[C@H](/N=C1/[N-]S(=O)(=O)c2ccccc21)C(=O)N[C@H]1CCCN(c2ccccc2)C1 ZINC001293595525 1066104228 /nfs/dbraw/zinc/10/42/28/1066104228.db2.gz BKKVFQNZDXNUBL-RXVVDRJESA-N -1 3 454.596 2.925 20 30 JFEDHM COc1ccc(NC(=O)C(C#N)=C([O-])c2ccc(F)c(S(=O)(=O)N3CCCCC3)c2)cc1 ZINC001263375371 1059478301 /nfs/dbraw/zinc/47/83/01/1059478301.db2.gz NULQZISGOGQOCW-GOSISDBHSA-N -1 3 459.499 2.970 20 30 JFEDHM O=C([C@@H]1CCCN(C(=O)c2ccc(F)cc2)C1)N([O-])CCCN1C(=O)c2ccccc2C1=O ZINC001306893621 1062547937 /nfs/dbraw/zinc/54/79/37/1062547937.db2.gz YWAHAWYDEKJSMU-QGZVFWFLSA-N -1 3 453.470 2.582 20 30 JFEDHM CCN(CCn1c([C@H]2CCCOC2)nnc1N1CCc2[n-]c(=O)c(C#N)cc2C1)CCC(F)(F)F ZINC001295853215 1063879657 /nfs/dbraw/zinc/87/96/57/1063879657.db2.gz PIJJWMZCIKKRNG-INIZCTEOSA-N -1 3 493.534 2.981 20 30 JFEDHM N#Cc1cccc(OCc2ccoc2C(=O)[N-]c2ncn(CC(=O)NCc3ccccc3)n2)c1 ZINC001292504935 1065222481 /nfs/dbraw/zinc/22/24/81/1065222481.db2.gz YJHARFWVFVSRDM-UHFFFAOYSA-N -1 3 456.462 2.890 20 30 JFEDHM CCCC[C@@H](/N=C1/[N-]S(=O)(=O)c2ccccc21)C(=O)Nc1ccc(CNC(=O)OC)cc1 ZINC001293474304 1066018554 /nfs/dbraw/zinc/01/85/54/1066018554.db2.gz YAFWCZCVWNWYBB-GOSISDBHSA-N -1 3 458.540 2.779 20 30 JFEDHM CSc1nc(Cl)c(C=N[O-])c(N2CCO[C@@]3(C2)COCCN(Cc2csc(C)n2)C3)n1 ZINC001164924132 721825417 /nfs/dbraw/zinc/82/54/17/721825417.db2.gz LWHQELWOHMZFHA-IBGZPJMESA-N -1 3 485.035 2.533 20 30 JFEDHM C=CC[N-]S(=O)(=O)c1cc(C(=O)N[C@](C)(CNC(=O)OC(C)(C)C)C(C)C)ccc1F ZINC001265239741 1059802813 /nfs/dbraw/zinc/80/28/13/1059802813.db2.gz TXRPNLHICJLAQM-OAQYLSRUSA-N -1 3 457.568 2.959 20 30 JFEDHM C=CC[N-]S(=O)(=O)c1cc(C(=O)N[C@@](C)(CNC(=O)OC(C)(C)C)C(C)C)ccc1F ZINC001265239740 1059802895 /nfs/dbraw/zinc/80/28/95/1059802895.db2.gz TXRPNLHICJLAQM-NRFANRHFSA-N -1 3 457.568 2.959 20 30 JFEDHM C=C(C)COCCn1c(Cc2cccnc2)nnc1N1CCN(C(=O)c2ccc([O-])cc2)CC1 ZINC001286609627 1060720577 /nfs/dbraw/zinc/72/05/77/1060720577.db2.gz OSYPHGVNWGOQQX-UHFFFAOYSA-N -1 3 462.554 2.525 20 30 JFEDHM Cc1ccc(N2CCN(C(=O)[C@@H](CC(C)C)/N=C3/[N-]S(=O)(=O)c4ccccc43)CC2)cc1 ZINC001295468092 1063473778 /nfs/dbraw/zinc/47/37/78/1063473778.db2.gz VASDJZFDBBXWJQ-OAQYLSRUSA-N -1 3 454.596 2.797 20 30 JFEDHM CC(C)C[C@@H](/N=C1/[N-]S(=O)(=O)c2ccccc21)C(=O)NCc1ccccc1-n1ccnc1 ZINC001295779722 1063786074 /nfs/dbraw/zinc/78/60/74/1063786074.db2.gz BIHCCWUKKKKWQP-LJQANCHMSA-N -1 3 451.552 2.642 20 30 JFEDHM C=CC[N-]S(=O)(=O)c1cc(C(=O)Nc2nnc3n(C)[nH]c(-c4ccccc4)c2-3)ccc1F ZINC001293298537 1065939349 /nfs/dbraw/zinc/93/93/49/1065939349.db2.gz FKKUPYXVWYJFRE-UHFFFAOYSA-N -1 3 454.487 2.819 20 30 JFEDHM CC[C@H](CNC(=O)C/N=C1/[N-]S(=O)(=O)c2ccccc21)Oc1cccc(C(F)(F)F)c1 ZINC001265778816 1059923436 /nfs/dbraw/zinc/92/34/36/1059923436.db2.gz VPAVRYWUKCQCLV-CQSZACIVSA-N -1 3 455.458 2.718 20 30 JFEDHM C#CCSCCn1c(-c2cccc(C)n2)nnc1N1CCC(C[N-]C(=O)C(F)(F)F)CC1 ZINC001286503723 1060528437 /nfs/dbraw/zinc/52/84/37/1060528437.db2.gz DWAWLDDEZZPJCL-UHFFFAOYSA-N -1 3 466.533 2.910 20 30 JFEDHM C=CCCCn1c(C(=O)Nc2ccccn2)nnc1N1CCN(C(=O)c2ccccc2[O-])CC1 ZINC001286692593 1060804953 /nfs/dbraw/zinc/80/49/53/1060804953.db2.gz GMNNSLGEMIEXHF-UHFFFAOYSA-N -1 3 461.526 2.560 20 30 JFEDHM C=CCCOCCn1c(Cc2ccncc2)nnc1N1CCN(C(=O)c2ccc([O-])cc2)CC1 ZINC001286712766 1060836264 /nfs/dbraw/zinc/83/62/64/1060836264.db2.gz KFLXBAAVEKDSIP-UHFFFAOYSA-N -1 3 462.554 2.525 20 30 JFEDHM C#CCN1CCC[C@H]1C(=O)Nc1cc(S(=O)(=O)[N-]c2ccc(OCC)cc2)ccc1OC ZINC001290041390 1061757122 /nfs/dbraw/zinc/75/71/22/1061757122.db2.gz YDAKEIRSNNRDHZ-NRFANRHFSA-N -1 3 457.552 2.931 20 30 JFEDHM C[C@H](CC(=O)NCCc1ccccc1OC(F)(F)F)/N=C1/[N-]S(=O)(=O)c2ccccc21 ZINC001294984156 1062769507 /nfs/dbraw/zinc/76/95/07/1062769507.db2.gz PDYNQXRATYNLNB-CYBMUJFWSA-N -1 3 455.458 2.761 20 30 JFEDHM CCCC[C@@H](/N=C1/[N-]S(=O)(=O)c2ccccc21)C(=O)NCc1ccnc(OCC2CC2)c1 ZINC001292929694 1065619835 /nfs/dbraw/zinc/61/98/35/1065619835.db2.gz XZZKDNVGABSLNQ-LJQANCHMSA-N -1 3 456.568 2.784 20 30 JFEDHM CCCC[C@H](/N=C1/[N-]S(=O)(=O)c2ccccc21)C(=O)Nc1ccc(CNC(=O)OC)cc1 ZINC001293474306 1066018574 /nfs/dbraw/zinc/01/85/74/1066018574.db2.gz YAFWCZCVWNWYBB-SFHVURJKSA-N -1 3 458.540 2.779 20 30 JFEDHM CCCC[C@@H](/N=C1/[N-]S(=O)(=O)c2ccccc21)C(=O)NCCc1nc2ccccc2n1C ZINC001293492175 1066025563 /nfs/dbraw/zinc/02/55/63/1066025563.db2.gz PSFADJKBUMNGME-GOSISDBHSA-N -1 3 453.568 2.530 20 30 JFEDHM N#Cc1c(N)n(-c2ccccc2)nc1CCC[N-]S(=O)(=O)c1ccc(Cl)cc1[N+](=O)[O-] ZINC000030335752 259085409 /nfs/dbraw/zinc/08/54/09/259085409.db2.gz RFRVTPYLMMVKHC-UHFFFAOYSA-N -1 3 460.903 2.799 20 30 JFEDHM CC(C)(C)OC(=O)N1CCc2c1cccc2NC(=O)C/N=C1/[N-]S(=O)(=O)c2ccccc21 ZINC001266004153 1059953959 /nfs/dbraw/zinc/95/39/59/1059953959.db2.gz ZQNLKDNFIDFILX-UHFFFAOYSA-N -1 3 456.524 2.661 20 30 JFEDHM CC(C)C[C@H](/N=C1/[N-]S(=O)(=O)c2ccccc21)C(=O)N1CCc2ccc([N+](=O)[O-])cc2C1 ZINC001294551043 1062075973 /nfs/dbraw/zinc/07/59/73/1062075973.db2.gz ZDFHHORYTXOXOB-IBGZPJMESA-N -1 3 456.524 2.633 20 30 JFEDHM COc1cccc(OCCCNC(=O)[C@H](CC(C)C)/N=C2/[N-]S(=O)(=O)c3ccccc32)c1 ZINC001293695872 1066176497 /nfs/dbraw/zinc/17/64/97/1066176497.db2.gz FDIHZIIZFWZTLS-FQEVSTJZSA-N -1 3 459.568 2.734 20 30 JFEDHM COc1ccc(NC(=O)C(C#N)=C([O-])c2ccc(F)c(S(=O)(=O)N3CCCCC3)c2)cc1 ZINC001263375372 1059478174 /nfs/dbraw/zinc/47/81/74/1059478174.db2.gz NULQZISGOGQOCW-SFHVURJKSA-N -1 3 459.499 2.970 20 30 JFEDHM CC[C@@H](CNC(=O)C/N=C1/[N-]S(=O)(=O)c2ccccc21)Oc1cccc(C(F)(F)F)c1 ZINC001265778815 1059923567 /nfs/dbraw/zinc/92/35/67/1059923567.db2.gz VPAVRYWUKCQCLV-AWEZNQCLSA-N -1 3 455.458 2.718 20 30 JFEDHM C=CCSCCn1c(Cc2ccncc2)nnc1N1CCN(C(=O)c2ccccc2[O-])CC1 ZINC001286833613 1061084589 /nfs/dbraw/zinc/08/45/89/1061084589.db2.gz JARJVIYPKYJSHL-UHFFFAOYSA-N -1 3 464.595 2.851 20 30 JFEDHM Cc1ccc(N2CCN(C(=O)C[C@H](C)/N=C3/[N-]S(=O)(=O)c4ccccc43)[C@H](C)C2)cc1C ZINC001294262749 1061764702 /nfs/dbraw/zinc/76/47/02/1061764702.db2.gz DXQQBLBVMNVSRJ-RBUKOAKNSA-N -1 3 454.596 2.858 20 30 JFEDHM CCCC[C@@H](/N=C1/[N-]S(=O)(=O)c2ccccc21)C(=O)Nc1ccn(-c2ncccc2F)n1 ZINC001295182115 1063004646 /nfs/dbraw/zinc/00/46/46/1063004646.db2.gz DPQIPFIZUIKOJG-MRXNPFEDSA-N -1 3 456.503 2.642 20 30 JFEDHM CC(C)C[C@H](/N=C1/[N-]S(=O)(=O)c2ccccc21)C(=O)N[C@@H]1CCCN(c2ccccc2)C1 ZINC001293595524 1066104189 /nfs/dbraw/zinc/10/41/89/1066104189.db2.gz BKKVFQNZDXNUBL-NQIIRXRSSA-N -1 3 454.596 2.925 20 30 JFEDHM CSc1nc(Cl)c(C=N[O-])c(N2CCC3(CC2)C(=O)N(Cc2csc(C)n2)CCN3C)n1 ZINC001164823251 720365352 /nfs/dbraw/zinc/36/53/52/720365352.db2.gz CTCUWCUKPGVVNP-UHFFFAOYSA-N -1 3 496.062 2.738 20 30 JFEDHM CSc1nc(Cl)c(C=N[O-])c(N2CCO[C@]3(C2)COCCN(Cc2csc(C)n2)C3)n1 ZINC001164924134 721825316 /nfs/dbraw/zinc/82/53/16/721825316.db2.gz LWHQELWOHMZFHA-LJQANCHMSA-N -1 3 485.035 2.533 20 30 JFEDHM CCCC[C@@H](/N=C1/[N-]S(=O)(=O)c2ccccc21)C(=O)OCc1ccccc1N1CCOCC1 ZINC001263374992 1059478338 /nfs/dbraw/zinc/47/83/38/1059478338.db2.gz CEQVOFCAYKRMSI-HXUWFJFHSA-N -1 3 471.579 2.864 20 30 JFEDHM COC(=O)c1ccc(OC(C)C)c(NC(=O)C[C@H](C)/N=C2/[N-]S(=O)(=O)c3ccccc32)c1 ZINC001292259572 1065039507 /nfs/dbraw/zinc/03/95/07/1065039507.db2.gz YCHNSUFJAOJBGK-AWEZNQCLSA-N -1 3 459.524 2.716 20 30 JFEDHM CCCC[C@H](/N=C1/[N-]S(=O)(=O)c2ccccc21)C(=O)NCCc1nc2ccccc2n1C ZINC001293492176 1066025528 /nfs/dbraw/zinc/02/55/28/1066025528.db2.gz PSFADJKBUMNGME-SFHVURJKSA-N -1 3 453.568 2.530 20 30 JFEDHM COc1cccc(OCCCNC(=O)[C@@H](CC(C)C)/N=C2/[N-]S(=O)(=O)c3ccccc32)c1 ZINC001293695873 1066176512 /nfs/dbraw/zinc/17/65/12/1066176512.db2.gz FDIHZIIZFWZTLS-HXUWFJFHSA-N -1 3 459.568 2.734 20 30 JFEDHM C=CCCOCCn1c(-c2cccn2C)nnc1N1CCN(C(=O)c2ccccc2[O-])CC1 ZINC001286710850 1060830612 /nfs/dbraw/zinc/83/06/12/1060830612.db2.gz DWFHSDCHGQIUHA-UHFFFAOYSA-N -1 3 450.543 2.544 20 30 JFEDHM C[C@@H](CC(=O)N(C)Cc1ccc(Br)cc1)/N=C1/[N-]S(=O)(=O)c2ccccc21 ZINC001290101199 1061830559 /nfs/dbraw/zinc/83/05/59/1061830559.db2.gz CAUKXGNXJZPBTC-ZDUSSCGKSA-N -1 3 450.358 2.925 20 30 JFEDHM N#Cc1ncn(CC(=O)Nc2ccc(Cl)c(S(=O)(=O)[N-]c3ccccc3Cl)c2)n1 ZINC001290143775 1061878320 /nfs/dbraw/zinc/87/83/20/1061878320.db2.gz NUSRBBQORLAFJX-UHFFFAOYSA-N -1 3 451.295 2.896 20 30 JFEDHM Cc1nc(-c2ccncc2)[n-]c(=O)c1CCC(=O)N1CCCN(Cc2ccc(C#N)cc2)CC1 ZINC001290401906 1062106420 /nfs/dbraw/zinc/10/64/20/1062106420.db2.gz USRKUMPZEPXLRZ-UHFFFAOYSA-N -1 3 456.550 2.679 20 30 JFEDHM CCCC[C@H](/N=C1/[N-]S(=O)(=O)c2ccccc21)C(=O)Nc1ccn(-c2ncccc2F)n1 ZINC001295182114 1063004778 /nfs/dbraw/zinc/00/47/78/1063004778.db2.gz DPQIPFIZUIKOJG-INIZCTEOSA-N -1 3 456.503 2.642 20 30 JFEDHM CSc1nc(Cl)c(C=N[O-])c(N2CC[C@]3(C2)CN(c2cccc(F)c2)C(=O)CN3C)n1 ZINC001165005471 722262591 /nfs/dbraw/zinc/26/25/91/722262591.db2.gz XHHMCFGKFWHDKK-FQEVSTJZSA-N -1 3 464.954 2.727 20 30 JFEDHM C=CCSCCn1c(C(=O)Nc2ccccn2)nnc1N1CCN(C(=O)c2ccc([O-])cc2)CC1 ZINC001286823311 1061062573 /nfs/dbraw/zinc/06/25/73/1061062573.db2.gz LYNRTYVNIJOSJP-UHFFFAOYSA-N -1 3 493.593 2.513 20 30 JFEDHM