smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CN1c2ccccc2[C@]2(C1=O)[N@H+](C)C[C@@H](c1cccs1)[C@]21SC(=S)N(Cc2ccco2)C1=O ZINC000102774069 569823529 /nfs/dbraw/zinc/82/35/29/569823529.db2.gz DUBALWYGBWSREQ-PKKBDPGCSA-N 1 0 495.651 4.041 40 10 JICBRO Cc1cc([C@H]2[C@@H](c3ccccn3)NC(=S)N2CCC[NH+](C)C)c(C)n1-c1ccc2c(c1)OCO2 ZINC000223230997 569904301 /nfs/dbraw/zinc/90/43/01/569904301.db2.gz HZEVPFBWKBFKEG-RPBOFIJWSA-N 1 0 477.634 4.142 40 10 JICBRO Cc1cc([C@H]2[C@@H](c3ccccn3)NC(=S)N2CC[NH+](C)C)c(C)n1-c1cc(Cl)ccc1O ZINC000223260506 569905266 /nfs/dbraw/zinc/90/52/66/569905266.db2.gz IGHZKDDYXUTQHX-PKTZIBPZSA-N 1 0 470.042 4.382 40 10 JICBRO Cc1cc([C@@H]2[C@@H](c3ccccn3)NC(=S)N2CC[NH+](C)C)c(C)n1-c1cc(Cl)ccc1O ZINC000223260452 569905251 /nfs/dbraw/zinc/90/52/51/569905251.db2.gz IGHZKDDYXUTQHX-DHIUTWEWSA-N 1 0 470.042 4.382 40 10 JICBRO Cc1cc([C@@H]2[C@H](c3ccccn3)NC(=S)N2CC[NH+](C)C)c(C)n1-c1cc(Cl)ccc1O ZINC000223260561 569905262 /nfs/dbraw/zinc/90/52/62/569905262.db2.gz IGHZKDDYXUTQHX-XZOQPEGZSA-N 1 0 470.042 4.382 40 10 JICBRO Cc1cc([C@H]2[C@@H](c3ccccn3)NC(=S)N2CCC[NH+](C)C)c(C)n1-c1ccc(N(C)C)cc1 ZINC000223229014 569904224 /nfs/dbraw/zinc/90/42/24/569904224.db2.gz GSGVJWIAUBQJPT-FTJBHMTQSA-N 1 0 476.694 4.479 40 10 JICBRO C[NH+]1CCN(c2ccc(CNC(=S)Nc3ccc(Br)c(Cl)c3)cc2)CC1 ZINC000225776635 570021044 /nfs/dbraw/zinc/02/10/44/570021044.db2.gz CEVXZYOQSFOZFL-UHFFFAOYSA-N 1 0 453.837 4.341 40 10 JICBRO COc1ccc(-n2c(C)cc([C@H]3[C@@H](c4ccccn4)NC(=S)N3CCC[NH+](C)C)c2C)cc1 ZINC000223228123 569904168 /nfs/dbraw/zinc/90/41/68/569904168.db2.gz UUIVRLHZOCZPJM-RPBOFIJWSA-N 1 0 463.651 4.422 40 10 JICBRO COC(=O)c1ccccc1-n1c(C)cc([C@H]2[C@H](c3ccccn3)NC(=S)N2CCC[NH+](C)C)c1C ZINC000223249860 569904871 /nfs/dbraw/zinc/90/48/71/569904871.db2.gz OLOKIPHQCUNNQH-DQEYMECFSA-N 1 0 491.661 4.200 40 10 JICBRO COC(=O)c1ccccc1-n1c(C)cc([C@@H]2[C@H](c3ccccn3)NC(=S)N2CCC[NH+](C)C)c1C ZINC000223249814 569904895 /nfs/dbraw/zinc/90/48/95/569904895.db2.gz OLOKIPHQCUNNQH-LOSJGSFVSA-N 1 0 491.661 4.200 40 10 JICBRO COC(=O)c1ccccc1-n1c(C)cc([C@@H]2[C@@H](c3ccccn3)NC(=S)N2CCC[NH+](C)C)c1C ZINC000223249703 569904898 /nfs/dbraw/zinc/90/48/98/569904898.db2.gz OLOKIPHQCUNNQH-JWQCQUIFSA-N 1 0 491.661 4.200 40 10 JICBRO COc1ccc(-n2c(C)cc([C@H]3[C@H](c4ccccn4)NC(=S)N3CCC[NH+](C)C)c2C)cc1 ZINC000223228235 569904179 /nfs/dbraw/zinc/90/41/79/569904179.db2.gz UUIVRLHZOCZPJM-DQEYMECFSA-N 1 0 463.651 4.422 40 10 JICBRO CN1c2ccccc2[C@]2(C1=O)[N@H+](C)C[C@H](c1cccs1)[C@@]21SC(=S)N(Cc2ccco2)C1=O ZINC000013540383 555488945 /nfs/dbraw/zinc/48/89/45/555488945.db2.gz DUBALWYGBWSREQ-VEYWIMSWSA-N 1 0 495.651 4.041 40 10 JICBRO CCN(CC)c1ccc(/C=C2\CCC([C@@H]3NC(=[NH2+])Nc4nc5ccccc5n43)=C2N2CCOCC2)cc1 ZINC000101373626 569794946 /nfs/dbraw/zinc/79/49/46/569794946.db2.gz WTUBFJSZCIPOPJ-KVMXLORXSA-N 1 0 497.647 4.394 40 10 JICBRO COc1ccc(-n2c(C)cc([C@@H]3[C@@H](c4ccccn4)NC(=S)N3CCC[NH+](C)C)c2C)cc1 ZINC000223228063 569904163 /nfs/dbraw/zinc/90/41/63/569904163.db2.gz UUIVRLHZOCZPJM-JWQCQUIFSA-N 1 0 463.651 4.422 40 10 JICBRO COC(=O)c1ccc(-n2c(C)cc([C@H]3[C@H](c4ccccn4)NC(=S)N3CCC[NH+](C)C)c2C)cc1 ZINC000223250123 569904864 /nfs/dbraw/zinc/90/48/64/569904864.db2.gz UJFYKUYLPZHQNU-DQEYMECFSA-N 1 0 491.661 4.200 40 10 JICBRO Cc1cc([C@@H]2[C@@H](c3ccccn3)NC(=S)N2CCC[NH+](C)C)c(C)n1-c1ccc2c(c1)OCO2 ZINC000223230940 569904293 /nfs/dbraw/zinc/90/42/93/569904293.db2.gz HZEVPFBWKBFKEG-JWQCQUIFSA-N 1 0 477.634 4.142 40 10 JICBRO C=C1[NH+]=C(SCC(=O)Nc2cccc(C)c2)N[C@@H](c2ccc(N(C)C)cc2)C1C(=O)OCC ZINC000408993587 570094895 /nfs/dbraw/zinc/09/48/95/570094895.db2.gz WOSRTXJIOBOMFO-QHCPKHFHSA-N 1 0 466.607 4.270 40 10 JICBRO COc1cccc(-n2c(C)cc([C@H]3[C@H](c4ccccn4)NC(=S)N3CCC[NH+](C)C)c2C)c1 ZINC000223228000 569904210 /nfs/dbraw/zinc/90/42/10/569904210.db2.gz LYJSCLLFUTWCEQ-DQEYMECFSA-N 1 0 463.651 4.422 40 10 JICBRO Cc1cc([C@@H]2[C@H](c3ccccn3)NC(=S)N2CC[NH+](C)C)c(C)n1-c1ccc(N(C)C)cc1 ZINC000223270966 569905668 /nfs/dbraw/zinc/90/56/68/569905668.db2.gz ZBPOZDLMANEQKV-LOSJGSFVSA-N 1 0 462.667 4.089 40 10 JICBRO C=C1[NH+]=C(SCc2ccc([N+](=O)[O-])cc2)N[C@@H](c2ccc(N(C)C)cc2)C1C(=O)OCC ZINC000408993774 570095006 /nfs/dbraw/zinc/09/50/06/570095006.db2.gz XLDNNHZEIPSZBE-NRFANRHFSA-N 1 0 454.552 4.432 40 10 JICBRO O=C1OC2(CCCCC2)OC(=O)C1=Cc1ccc(N2CC[NH+](Cc3ccccc3)CC2)c([N+](=O)[O-])c1 ZINC000059489880 569605931 /nfs/dbraw/zinc/60/59/31/569605931.db2.gz OYTMRRSSDIGCSY-UHFFFAOYSA-N 1 0 491.544 4.061 40 10 JICBRO COc1ccc(N2CC[NH+](Cc3coc(=O)c(C[N@@H+]4C[C@]5(C)C[C@H]4CC(C)(C)C5)c3[O-])CC2)cc1 ZINC000101363165 569794361 /nfs/dbraw/zinc/79/43/61/569794361.db2.gz ASEKFTANGAJBHW-SKCUWOTOSA-N 1 0 481.637 4.077 40 10 JICBRO COC(=O)c1ccc(-n2c(C)cc([C@@H]3[C@H](c4ccccn4)NC(=S)N3CCC[NH+](C)C)c2C)cc1 ZINC000223250068 569904884 /nfs/dbraw/zinc/90/48/84/569904884.db2.gz UJFYKUYLPZHQNU-LOSJGSFVSA-N 1 0 491.661 4.200 40 10 JICBRO C=C1[NH+]=C(SCC(=O)Nc2ccccc2C)N[C@@H](c2ccc(N(C)C)cc2)C1C(=O)OCC ZINC000408989538 570093492 /nfs/dbraw/zinc/09/34/92/570093492.db2.gz LBYRHGXGKMATPJ-QHCPKHFHSA-N 1 0 466.607 4.270 40 10 JICBRO CN1c2ccccc2[C@]2(C1=O)[N@H+](C)C[C@H](c1cccs1)[C@]21SC(=S)N(Cc2ccco2)C1=O ZINC000102774074 569823512 /nfs/dbraw/zinc/82/35/12/569823512.db2.gz DUBALWYGBWSREQ-UOKFIYJESA-N 1 0 495.651 4.041 40 10 JICBRO CCN(C(=O)c1c[nH]nc1[C@@H]1CCN(C(=O)c2ccccc2C[NH+]2CCCC2)C1)c1ccccc1 ZINC000257307757 570140672 /nfs/dbraw/zinc/14/06/72/570140672.db2.gz TTZLHAWUPHUSGD-JOCHJYFZSA-N 1 0 471.605 4.302 40 10 JICBRO COC(=O)c1ccc(-n2c(C)cc([C@@H]3[C@@H](c4ccccn4)NC(=S)N3CCC[NH+](C)C)c2C)cc1 ZINC000223249950 569904850 /nfs/dbraw/zinc/90/48/50/569904850.db2.gz UJFYKUYLPZHQNU-JWQCQUIFSA-N 1 0 491.661 4.200 40 10 JICBRO Cc1cc([C@H]2[C@H](c3ccccn3)NC(=S)N2CC[NH+](C)C)c(C)n1-c1cc(Cl)ccc1O ZINC000223260628 569905234 /nfs/dbraw/zinc/90/52/34/569905234.db2.gz IGHZKDDYXUTQHX-GOTSBHOMSA-N 1 0 470.042 4.382 40 10 JICBRO C=C1[NH+]=C(SCc2ccc([N+](=O)[O-])cc2)N[C@H](c2ccc(N(C)C)cc2)C1C(=O)OCC ZINC000408993776 570095025 /nfs/dbraw/zinc/09/50/25/570095025.db2.gz XLDNNHZEIPSZBE-OAQYLSRUSA-N 1 0 454.552 4.432 40 10 JICBRO Cc1ccc(Nc2cc3c(n[n+]([O-])n3CCC[NH+]3CCCCC3)c3c2C(=O)c2ccccc2C3=O)cc1 ZINC000012461670 525323034 /nfs/dbraw/zinc/32/30/34/525323034.db2.gz VUGDKRCMVSMJAG-UHFFFAOYSA-N 1 0 495.583 4.373 40 10 JICBRO COc1cc(C=c2sc3[s+]cc(-c4cccc([N+](=O)[O-])c4)n3c2=O)cc(OC)c1OC ZINC000001636452 194130073 /nfs/dbraw/zinc/13/00/73/194130073.db2.gz CIILKHKNVQCWMT-NVMNQCDNSA-N 1 0 457.509 4.424 40 10 JICBRO Cc1cc([C@@H]2[C@@H](c3ccccn3)NC(=S)N2CCC[NH+](C)C)c(C)n1-c1ccc(N(C)C)cc1 ZINC000223228952 569904251 /nfs/dbraw/zinc/90/42/51/569904251.db2.gz GSGVJWIAUBQJPT-CLJLJLNGSA-N 1 0 476.694 4.479 40 10 JICBRO Cc1cc([C@H]2[C@H](c3ccccn3)NC(=S)N2CCC[NH+](C)C)c(C)n1-c1ccc2c(c1)OCO2 ZINC000223231110 569904276 /nfs/dbraw/zinc/90/42/76/569904276.db2.gz HZEVPFBWKBFKEG-DQEYMECFSA-N 1 0 477.634 4.142 40 10 JICBRO COC(=O)c1ccccc1-n1c(C)cc([C@H]2[C@@H](c3ccccn3)NC(=S)N2CCC[NH+](C)C)c1C ZINC000223249755 569904888 /nfs/dbraw/zinc/90/48/88/569904888.db2.gz OLOKIPHQCUNNQH-RPBOFIJWSA-N 1 0 491.661 4.200 40 10 JICBRO COC(=O)c1cccc(-n2c(C)cc([C@@H]3[C@H](c4ccccn4)NC(=S)N3CCC[NH+](C)C)c2C)c1 ZINC000223249579 569904863 /nfs/dbraw/zinc/90/48/63/569904863.db2.gz NKOJJXLTARBSCB-LOSJGSFVSA-N 1 0 491.661 4.200 40 10 JICBRO C=C1[NH+]=C(SCC(=O)Nc2ccccc2C)N[C@H](c2ccc(N(C)C)cc2)C1C(=O)OCC ZINC000408989536 570093483 /nfs/dbraw/zinc/09/34/83/570093483.db2.gz LBYRHGXGKMATPJ-HSZRJFAPSA-N 1 0 466.607 4.270 40 10 JICBRO C=C1[NH+]=C(SCC(=O)Nc2cccc(C)c2)N[C@H](c2ccc(N(C)C)cc2)C1C(=O)OCC ZINC000408993585 570094835 /nfs/dbraw/zinc/09/48/35/570094835.db2.gz WOSRTXJIOBOMFO-HSZRJFAPSA-N 1 0 466.607 4.270 40 10 JICBRO COc1cccc(-n2c(C)cc([C@@H]3[C@H](c4ccccn4)NC(=S)N3CCC[NH+](C)C)c2C)c1 ZINC000223227942 569904180 /nfs/dbraw/zinc/90/41/80/569904180.db2.gz LYJSCLLFUTWCEQ-LOSJGSFVSA-N 1 0 463.651 4.422 40 10 JICBRO COC(=O)c1cccc(-n2c(C)cc([C@@H]3[C@@H](c4ccccn4)NC(=S)N3CCC[NH+](C)C)c2C)c1 ZINC000223249470 569904847 /nfs/dbraw/zinc/90/48/47/569904847.db2.gz NKOJJXLTARBSCB-JWQCQUIFSA-N 1 0 491.661 4.200 40 10 JICBRO COc1cccc(-n2c(C)cc([C@H]3[C@@H](c4ccccn4)NC(=S)N3CCC[NH+](C)C)c2C)c1 ZINC000223227906 569904182 /nfs/dbraw/zinc/90/41/82/569904182.db2.gz LYJSCLLFUTWCEQ-RPBOFIJWSA-N 1 0 463.651 4.422 40 10 JICBRO COC(=O)c1cccc(-n2c(C)cc([C@H]3[C@@H](c4ccccn4)NC(=S)N3CCC[NH+](C)C)c2C)c1 ZINC000223249528 569904892 /nfs/dbraw/zinc/90/48/92/569904892.db2.gz NKOJJXLTARBSCB-RPBOFIJWSA-N 1 0 491.661 4.200 40 10 JICBRO Cc1cc([C@@H]2[C@@H](c3ccccn3)NC(=S)N2CC[NH+](C)C)c(C)n1-c1ccc(N(C)C)cc1 ZINC000223270857 569905576 /nfs/dbraw/zinc/90/55/76/569905576.db2.gz ZBPOZDLMANEQKV-JWQCQUIFSA-N 1 0 462.667 4.089 40 10 JICBRO C[NH+](C)CCCNc1nc(Nc2cc(Cl)ccc2O)cc(-c2cccc(OC(F)(F)F)c2)n1 ZINC000329057213 570183288 /nfs/dbraw/zinc/18/32/88/570183288.db2.gz VVXJHYWIVLAGRN-UHFFFAOYSA-N 1 0 481.906 4.352 40 10 JICBRO O=C1C(=Cc2sc3nc(-c4ccccc4)cc[n+]3c2[O-])Sc2nc(-c3ccccc3)cc[n+]21 ZINC000016492883 526942806 /nfs/dbraw/zinc/94/28/06/526942806.db2.gz MPEXXUGSYDNYPY-UHFFFAOYSA-O 1 0 468.563 4.391 40 10 JICBRO COc1cccc(-n2c(C)cc([C@@H]3[C@@H](c4ccccn4)NC(=S)N3CCC[NH+](C)C)c2C)c1 ZINC000223227815 569904166 /nfs/dbraw/zinc/90/41/66/569904166.db2.gz LYJSCLLFUTWCEQ-JWQCQUIFSA-N 1 0 463.651 4.422 40 10 JICBRO Cc1cc([C@H]2[C@@H](c3ccccn3)NC(=S)N2CC[NH+](C)C)c(C)n1-c1ccc(N(C)C)cc1 ZINC000223270906 569905634 /nfs/dbraw/zinc/90/56/34/569905634.db2.gz ZBPOZDLMANEQKV-RPBOFIJWSA-N 1 0 462.667 4.089 40 10 JICBRO C=C1[NH+]=C(SCC(=O)Nc2ccc(C)cc2)N[C@@H](c2ccc(N(C)C)cc2)C1C(=O)OCC ZINC000408994697 570095069 /nfs/dbraw/zinc/09/50/69/570095069.db2.gz ZQTXYUVDVAREDY-QHCPKHFHSA-N 1 0 466.607 4.270 40 10 JICBRO CCN(CC)c1ccc(/C=C2\CCC([C@H]3NC(=[NH2+])Nc4nc5ccccc5n43)=C2N2CCOCC2)cc1 ZINC000101373628 569794962 /nfs/dbraw/zinc/79/49/62/569794962.db2.gz WTUBFJSZCIPOPJ-DYCVSJHOSA-N 1 0 497.647 4.394 40 10 JICBRO COC(=O)c1ccc(-n2c(C)cc([C@H]3[C@@H](c4ccccn4)NC(=S)N3CCC[NH+](C)C)c2C)cc1 ZINC000223250011 569904849 /nfs/dbraw/zinc/90/48/49/569904849.db2.gz UJFYKUYLPZHQNU-RPBOFIJWSA-N 1 0 491.661 4.200 40 10 JICBRO CN1c2ccccc2[C@]2(C1=O)[N@H+](C)C[C@@H](c1cccs1)[C@@]21SC(=S)N(Cc2ccco2)C1=O ZINC000013540381 555488898 /nfs/dbraw/zinc/48/88/98/555488898.db2.gz DUBALWYGBWSREQ-VWMXVWASSA-N 1 0 495.651 4.041 40 10 JICBRO COc1ccc(N2CC[NH+](Cc3coc(=O)c(C[N@@H+]4C[C@@]5(C)C[C@@H]4CC(C)(C)C5)c3[O-])CC2)cc1 ZINC000101363164 569794308 /nfs/dbraw/zinc/79/43/08/569794308.db2.gz ASEKFTANGAJBHW-DWACAAAGSA-N 1 0 481.637 4.077 40 10 JICBRO Cc1cc([C@@H]2[C@H](c3ccccn3)NC(=S)N2CCC[NH+](C)C)c(C)n1-c1ccc(N(C)C)cc1 ZINC000223229062 569904216 /nfs/dbraw/zinc/90/42/16/569904216.db2.gz GSGVJWIAUBQJPT-IZZNHLLZSA-N 1 0 476.694 4.479 40 10 JICBRO Cc1cc([C@H]2[C@H](c3ccccn3)NC(=S)N2CC[NH+](C)C)c(C)n1-c1ccc(N(C)C)cc1 ZINC000223271013 569905658 /nfs/dbraw/zinc/90/56/58/569905658.db2.gz ZBPOZDLMANEQKV-DQEYMECFSA-N 1 0 462.667 4.089 40 10 JICBRO C=C1[NH+]=C(SCC(=O)Nc2ccc(C)cc2)N[C@H](c2ccc(N(C)C)cc2)C1C(=O)OCC ZINC000408994696 570095164 /nfs/dbraw/zinc/09/51/64/570095164.db2.gz ZQTXYUVDVAREDY-HSZRJFAPSA-N 1 0 466.607 4.270 40 10 JICBRO CCN(C(=O)c1c[nH]nc1[C@H]1CCN(C(=O)c2ccccc2C[NH+]2CCCC2)C1)c1ccccc1 ZINC000257307758 570140716 /nfs/dbraw/zinc/14/07/16/570140716.db2.gz TTZLHAWUPHUSGD-QFIPXVFZSA-N 1 0 471.605 4.302 40 10 JICBRO CN(C)c1ccc(C[NH2+][C@H]2CO[C@@H]3[C@H](OC(=O)Nc4ccc(Oc5ccccc5)cc4)CO[C@H]23)cc1 ZINC000003841822 194363820 /nfs/dbraw/zinc/36/38/20/194363820.db2.gz SYUWSMNNOZFIGM-FICKONGGSA-N 1 0 489.572 4.418 40 10 biogenic,in-vitro JICBRO COc1cc(C=c2sc3[s+]cc(-c4cccc([N+](=O)[O-])c4)n3c2=O)cc(OC)c1OC ZINC000017222287 521957442 /nfs/dbraw/zinc/95/74/42/521957442.db2.gz CIILKHKNVQCWMT-GIJQJNRQSA-N 1 0 457.509 4.424 40 10 JICBRO Cc1cc([C@H]2[C@H](c3ccccn3)NC(=S)N2CCC[NH+](C)C)c(C)n1-c1ccc(N(C)C)cc1 ZINC000223229124 569904242 /nfs/dbraw/zinc/90/42/42/569904242.db2.gz GSGVJWIAUBQJPT-UIOOFZCWSA-N 1 0 476.694 4.479 40 10 JICBRO COC(=O)c1cccc(-n2c(C)cc([C@H]3[C@H](c4ccccn4)NC(=S)N3CCC[NH+](C)C)c2C)c1 ZINC000223249627 569904877 /nfs/dbraw/zinc/90/48/77/569904877.db2.gz NKOJJXLTARBSCB-DQEYMECFSA-N 1 0 491.661 4.200 40 10 JICBRO COc1ccc(N2CC[NH+](C[C@H](O)COc3cc4c(c5c3CCCC5)CCCC4)CC2)cc1 ZINC000031949746 556411991 /nfs/dbraw/zinc/41/19/91/556411991.db2.gz GKTSXRHLYUJTSU-QHCPKHFHSA-N 1 0 450.623 4.015 40 10 JICBRO Cc1cc([C@@H]2[C@H](c3ccccn3)NC(=S)N2CCC[NH+](C)C)c(C)n1-c1ccc2c(c1)OCO2 ZINC000223231053 569904294 /nfs/dbraw/zinc/90/42/94/569904294.db2.gz HZEVPFBWKBFKEG-LOSJGSFVSA-N 1 0 477.634 4.142 40 10 JICBRO COc1ccc(N2CC[NH+](C[C@@H](O)COc3cc4c(c5c3CCCC5)CCCC4)CC2)cc1 ZINC000017064239 556215056 /nfs/dbraw/zinc/21/50/56/556215056.db2.gz GKTSXRHLYUJTSU-HSZRJFAPSA-N 1 0 450.623 4.015 40 10 JICBRO COc1ccc(-n2c(C)cc([C@@H]3[C@H](c4ccccn4)NC(=S)N3CCC[NH+](C)C)c2C)cc1 ZINC000223228179 569904209 /nfs/dbraw/zinc/90/42/09/569904209.db2.gz UUIVRLHZOCZPJM-LOSJGSFVSA-N 1 0 463.651 4.422 40 10 JICBRO