smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCN1C(=O)/C(=C/c2cc(C)n(-c3ccc(C(C)(C)C)cc3)c2C)C(=O)[N-]C1=S ZINC000409390509 560718675 /nfs/dbraw/zinc/71/86/75/560718675.db2.gz DNSOSFJSWNNRDN-CPNJWEJPSA-N -1 1 409.555 4.038 40 10 HICBMM Ic1nc(/N=N\c2ccccc2)[n-]c1I ZINC000104176087 559158681 /nfs/dbraw/zinc/15/86/81/559158681.db2.gz KJOFXVLWWCTAKZ-PFONDFGASA-N -1 1 423.983 4.034 40 10 HICBMM Ic1nc(/N=N/c2ccccc2)[n-]c1I ZINC000018057229 558830280 /nfs/dbraw/zinc/83/02/80/558830280.db2.gz KJOFXVLWWCTAKZ-CCEZHUSRSA-N -1 1 423.983 4.034 40 10 HICBMM CCOc1cc(C=C2SC(=S)[N-]C2=O)cc(Br)c1OC(C)C ZINC000040942118 559133817 /nfs/dbraw/zinc/13/38/17/559133817.db2.gz WRNQLKHGUFTQKM-GHXNOFRVSA-N -1 1 402.335 4.124 40 10 HICBMM Cc1cc(C=C2C(=O)[N-]C(=S)N(C)C2=O)c(C)n1-c1ccc(C2CCCCC2)cc1 ZINC000409149864 560683930 /nfs/dbraw/zinc/68/39/30/560683930.db2.gz SOWWLNVPQSTQCV-STZFKDTASA-N -1 1 421.566 4.398 40 10 HICBMM Cc1cccc(Cn2cc(/C=C3/C(=O)[N-]N(c4ccccc4)C3=O)c3ccccc32)c1 ZINC000409401437 560720850 /nfs/dbraw/zinc/72/08/50/560720850.db2.gz YNAKXGYUVVKBBK-HAHDFKILSA-N -1 1 407.473 4.459 40 10 HICBMM CC(C)(OC(=O)N[C@H](Cc1cnc[nH]1)C(=O)[O-])c1ccc(N=Nc2ccccc2)cc1 ZINC000005500975 557658358 /nfs/dbraw/zinc/65/83/58/557658358.db2.gz XSZZHUNNDOUPSN-ILIWDHLYSA-N -1 1 421.457 4.482 40 10 HICBMM CCN1C(=O)/C(=C\c2ccccc2Sc2ccc(Cl)cc2)C(=O)[N-]C1=S ZINC000409393683 560719472 /nfs/dbraw/zinc/71/94/72/560719472.db2.gz YYXLKASIZOIBPZ-PTNGSMBKSA-N -1 1 402.928 4.138 40 10 HICBMM CCCOc1cc(Br)c(C=C2SC(=S)[N-]C2=O)cc1OCC ZINC000107951242 569361263 /nfs/dbraw/zinc/36/12/63/569361263.db2.gz ZPMSZCBJKIGCGE-QPEQYQDCSA-N -1 1 402.335 4.125 40 10 HICBMM O=C1[N-]C(=S)SC1=Cc1ccc(-c2ccc3c(c2)C(=O)[C@H]2C=CCC=C2C3=O)o1 ZINC000111068451 569387803 /nfs/dbraw/zinc/38/78/03/569387803.db2.gz XDUMZTKWYCOVLG-BCZDJZIOSA-N -1 1 419.483 4.173 40 10 HICBMM O=C1[N-]C(=S)SC1=Cc1ccc(-c2ccc3c(c2)C(=O)C2=CCC=C[C@H]2C3=O)o1 ZINC000111068451 569387805 /nfs/dbraw/zinc/38/78/05/569387805.db2.gz XDUMZTKWYCOVLG-BCZDJZIOSA-N -1 1 419.483 4.173 40 10 HICBMM O=C(Oc1ccc(Br)cc1/C=C1\SC(=S)[N-]C1=O)c1ccccc1 ZINC000408900288 560651169 /nfs/dbraw/zinc/65/11/69/560651169.db2.gz UTLJFUASFVCDTD-ZROIWOOFSA-N -1 1 420.309 4.157 40 10 HICBMM O=C1[N-]C(=S)SC1=Cc1ccc(-c2ccc3c(c2)C(=O)[C@@H]2C=CCC=C2C3=O)o1 ZINC000101652914 569015326 /nfs/dbraw/zinc/01/53/26/569015326.db2.gz XDUMZTKWYCOVLG-AHMGIAEWSA-N -1 1 419.483 4.173 40 10 HICBMM O=C1[N-]C(=S)SC1=Cc1ccc(-c2ccc3c(c2)C(=O)C2=CCC=C[C@@H]2C3=O)o1 ZINC000101652914 569015327 /nfs/dbraw/zinc/01/53/27/569015327.db2.gz XDUMZTKWYCOVLG-AHMGIAEWSA-N -1 1 419.483 4.173 40 10 HICBMM Cc1ccc2ccccc2c1COc1ccc(Cl)cc1/C=C1\C(=O)[N-]C(=O)NC1=O ZINC000408802373 560642834 /nfs/dbraw/zinc/64/28/34/560642834.db2.gz DOVOZMVLMOJDOD-UHFFFAOYSA-N -1 1 420.852 4.130 40 10 HICBMM Cc1ccc2ccccc2c1COc1ccc(Cl)cc1/C=C1/C(=O)[N-]C(=O)NC1=O ZINC000408802373 560642836 /nfs/dbraw/zinc/64/28/36/560642836.db2.gz DOVOZMVLMOJDOD-UHFFFAOYSA-N -1 1 420.852 4.130 40 10 HICBMM Cc1[n-]n(-c2cccc(C)c2)c(=O)c1C=Nc1ccc(C(=O)N2CCCCC2)cc1 ZINC000408526675 557288090 /nfs/dbraw/zinc/28/80/90/557288090.db2.gz CZWYQHCAGYBSJL-JWGURIENSA-N -1 1 402.498 4.340 40 10 HICBMM Cc1ccc(C)n1N1C(=O)/C(=C\c2ccc([O-])c(Br)c2)SC1=S ZINC000409200433 560692588 /nfs/dbraw/zinc/69/25/88/560692588.db2.gz SESSHWNHLAXAQN-RIYZIHGNSA-N -1 1 409.330 4.110 40 10 HICBMM CCN1C(=O)/C(=C/c2ccc(Sc3ccc(Cl)cc3)s2)C(=O)[N-]C1=S ZINC000409391767 560718968 /nfs/dbraw/zinc/71/89/68/560718968.db2.gz LFRUHUDDGGYPMU-UKTHLTGXSA-N -1 1 408.957 4.199 40 10 HICBMM O=C1[N-]C(=S)NC(=O)/C1=C\c1cc(Cl)ccc1OCc1ccccc1Cl ZINC000058823270 568699773 /nfs/dbraw/zinc/69/97/73/568699773.db2.gz YBROQHHQZJJXBQ-UHFFFAOYSA-N -1 1 407.278 4.327 40 10 HICBMM O=C1[N-]C(=S)NC(=O)/C1=C/c1cc(Cl)ccc1OCc1ccccc1Cl ZINC000058823270 568699777 /nfs/dbraw/zinc/69/97/77/568699777.db2.gz YBROQHHQZJJXBQ-UHFFFAOYSA-N -1 1 407.278 4.327 40 10 HICBMM O=C1[N-]C(=S)NC(=O)C1=Cc1cc(Cl)ccc1OCc1ccccc1Cl ZINC000058823270 568699778 /nfs/dbraw/zinc/69/97/78/568699778.db2.gz YBROQHHQZJJXBQ-UHFFFAOYSA-N -1 1 407.278 4.327 40 10 HICBMM CC1=NN(c2ccc(Br)cc2C)C(=O)C1=CNc1ccc(C(=O)[O-])cc1 ZINC000408537610 557349155 /nfs/dbraw/zinc/34/91/55/557349155.db2.gz GHOBZBSEZSACLT-YBEGLDIGSA-N -1 1 414.259 4.174 40 10 HICBMM Cc1[nH]n(-c2ccc(Br)cc2C)c(=O)c1C=Nc1ccc(C(=O)[O-])cc1 ZINC000408537610 557349160 /nfs/dbraw/zinc/34/91/60/557349160.db2.gz GHOBZBSEZSACLT-YBEGLDIGSA-N -1 1 414.259 4.174 40 10 HICBMM COC(=O)c1ccc(-n2c(C)cc(C=C3SC(=S)[N-]C3=O)c2C)cc1Cl ZINC000408998991 560663491 /nfs/dbraw/zinc/66/34/91/560663491.db2.gz JRZZDSYQUJABOF-CHHVJCJISA-N -1 1 406.916 4.023 40 10 HICBMM Cc1ccc(Cn2cc(/C=C3/C(=O)[N-]N(c4ccccc4)C3=O)c3ccccc32)cc1 ZINC000208685144 569361643 /nfs/dbraw/zinc/36/16/43/569361643.db2.gz NGDWKRHKYYHNQZ-HAHDFKILSA-N -1 1 407.473 4.459 40 10 HICBMM O=C(Oc1ccc(/C=C2\SC(=S)[N-]C2=O)cc1)c1ccc(Br)cc1 ZINC000408764799 560629753 /nfs/dbraw/zinc/62/97/53/560629753.db2.gz VMIWKVWARPMLJN-ZROIWOOFSA-N -1 1 420.309 4.157 40 10 HICBMM CCOc1cc(C=C2SC(=S)[N-]C2=O)ccc1OCc1ccccc1[N+](=O)[O-] ZINC000409338419 560712535 /nfs/dbraw/zinc/71/25/35/560712535.db2.gz JOCFDRUFYJCPNA-YVLHZVERSA-N -1 1 416.480 4.061 40 10 HICBMM CCOc1cc(C=C2SC(=S)[N-]C2=O)ccc1OCc1ccc([N+](=O)[O-])cc1 ZINC000013551651 560815672 /nfs/dbraw/zinc/81/56/72/560815672.db2.gz YBFGAOZDQQJPPC-YVLHZVERSA-N -1 1 416.480 4.061 40 10 HICBMM O=C1[N-]C(=S)S/C1=C\c1ccc(-c2ccc(N3CCCCC3)c([N+](=O)[O-])c2)o1 ZINC000005660013 132307397 /nfs/dbraw/zinc/30/73/97/132307397.db2.gz SBKTWELHLRLSSP-BOPFTXTBSA-N -1 1 415.496 4.334 40 10 HICBMM Cc1cccc(NC(=O)COc2ccc(C=C3SC(=S)[N-]C3=O)cc2Cl)c1 ZINC000408531150 557301881 /nfs/dbraw/zinc/30/18/81/557301881.db2.gz ONKUQVZMCBRSMW-SXGWCWSVSA-N -1 1 418.927 4.155 40 10 HICBMM O=C1[N-]C(=S)S/C1=C1\C(=O)N(Cc2c(Cl)cccc2Cl)c2ccccc21 ZINC000016524091 558795124 /nfs/dbraw/zinc/79/51/24/558795124.db2.gz JPLNYQCBSOFPEI-PFONDFGASA-N -1 1 421.330 4.399 40 10 HICBMM Cc1cccc(NC(=O)COc2ccc(Cl)cc2C=C2SC(=S)[N-]C2=O)c1 ZINC000015056190 560852473 /nfs/dbraw/zinc/85/24/73/560852473.db2.gz YIRVBQLUWXSMNQ-SXGWCWSVSA-N -1 1 418.927 4.155 40 10 HICBMM CCN1C(=O)/C(=C/c2ccc(Sc3ccc(Cl)cc3)cc2)C(=O)[N-]C1=S ZINC000409389853 560720495 /nfs/dbraw/zinc/72/04/95/560720495.db2.gz AUKQDHRXIKEYDT-LFIBNONCSA-N -1 1 402.928 4.138 40 10 HICBMM Cc1cc(Br)c([O-])c([C@H]2[C@@H](c3ccccn3)N=C3S[C@@H](C)CN32)c1 ZINC000222590687 568519543 /nfs/dbraw/zinc/51/95/43/568519543.db2.gz CAYFXPAQEVOBAY-XZJROXQQSA-N -1 1 404.333 4.447 40 10 HICBMM O=C1[N-]C(=S)SC1=Cc1ccc(-c2ccc3c(c2)C(=O)[C@H]2C=CCC=C2C3=O)o1 ZINC000012375223 568528970 /nfs/dbraw/zinc/52/89/70/568528970.db2.gz XDUMZTKWYCOVLG-JXIDHOQNSA-N -1 1 419.483 4.173 40 10 HICBMM O=C1[N-]C(=S)SC1=Cc1ccc(-c2ccc3c(c2)C(=O)C2=CCC=C[C@@H]2C3=O)o1 ZINC000012375223 568528971 /nfs/dbraw/zinc/52/89/71/568528971.db2.gz XDUMZTKWYCOVLG-JXIDHOQNSA-N -1 1 419.483 4.173 40 10 HICBMM CN1C(=O)C(=Cc2cn(Cc3ccc(Cl)cc3)c3ccccc23)C(=O)[N-]C1=S ZINC000059182155 568702073 /nfs/dbraw/zinc/70/20/73/568702073.db2.gz OUJPFJTUPGJUAM-LICLKQGHSA-N -1 1 409.898 4.440 40 10 HICBMM CC(C)(OC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)[O-])c1ccc(N=Nc2ccccc2)cc1 ZINC000005500973 557658391 /nfs/dbraw/zinc/65/83/91/557658391.db2.gz XSZZHUNNDOUPSN-SVPNMLMASA-N -1 1 421.457 4.482 40 10 HICBMM CCOC(=O)c1c(C)c(C)sc1-n1c(C)cc(C=C2SC(=S)[N-]C2=O)c1C ZINC000408999127 560663536 /nfs/dbraw/zinc/66/35/36/560663536.db2.gz KJPJAAFNKASMDW-ZSOIEALJSA-N -1 1 420.581 4.438 40 10 HICBMM Cc1cc(Br)c([O-])c([C@@H]2[C@H](c3ccccn3)N=C3S[C@H](C)CN32)c1 ZINC000260755877 568737550 /nfs/dbraw/zinc/73/75/50/568737550.db2.gz CAYFXPAQEVOBAY-XFBWCDHKSA-N -1 1 404.333 4.447 40 10 HICBMM O=C1[N-]C(=S)NC(=O)/C1=C\c1ccc(Sc2ccc(Cl)cc2)c([N+](=O)[O-])c1 ZINC000032116836 527057055 /nfs/dbraw/zinc/05/70/55/527057055.db2.gz KLHSMSXGUGKVRP-UHFFFAOYSA-N -1 1 419.871 4.154 40 10 HICBMM O=C1[N-]C(=S)NC(=O)/C1=C/c1ccc(Sc2ccc(Cl)cc2)c([N+](=O)[O-])c1 ZINC000032116836 527057060 /nfs/dbraw/zinc/05/70/60/527057060.db2.gz KLHSMSXGUGKVRP-UHFFFAOYSA-N -1 1 419.871 4.154 40 10 HICBMM O=C1[N-]C(=S)NC(=O)C1=Cc1ccc(Sc2ccc(Cl)cc2)c([N+](=O)[O-])c1 ZINC000032116836 527057063 /nfs/dbraw/zinc/05/70/63/527057063.db2.gz KLHSMSXGUGKVRP-UHFFFAOYSA-N -1 1 419.871 4.154 40 10 HICBMM CCOc1cc(/C=C2/C(=O)[N-]C(=S)NC2=O)cc(Cl)c1OCc1ccccc1 ZINC000058823424 558930473 /nfs/dbraw/zinc/93/04/73/558930473.db2.gz DLWXXTSLGRILTE-UHFFFAOYSA-N -1 1 416.886 4.072 40 10 HICBMM CCOc1cc(/C=C2\C(=O)[N-]C(=S)NC2=O)cc(Cl)c1OCc1ccccc1 ZINC000058823424 558930475 /nfs/dbraw/zinc/93/04/75/558930475.db2.gz DLWXXTSLGRILTE-UHFFFAOYSA-N -1 1 416.886 4.072 40 10 HICBMM CCOc1cc(C=C2C(=O)[N-]C(=S)NC2=O)cc(Cl)c1OCc1ccccc1 ZINC000058823424 558930477 /nfs/dbraw/zinc/93/04/77/558930477.db2.gz DLWXXTSLGRILTE-UHFFFAOYSA-N -1 1 416.886 4.072 40 10 HICBMM CC(C)c1ccccc1NC(=O)COc1ccc(C=C2SC(=S)[N-]C2=O)cc1 ZINC000409340092 560711109 /nfs/dbraw/zinc/71/11/09/560711109.db2.gz QHWWUAYUPVOPIL-WQRHYEAKSA-N -1 1 412.536 4.316 40 10 HICBMM O=C1[N-]C(=S)S/C1=C\c1ccc(OCc2ccc([N+](=O)[O-])cc2)c(Cl)c1 ZINC000108048417 569361184 /nfs/dbraw/zinc/36/11/84/569361184.db2.gz TWDXJQLFUIMGDE-NVNXTCNLSA-N -1 1 406.872 4.316 40 10 HICBMM O=C1[N-]C(=S)SC1=Cc1ccc(-c2ccc3c(c2)C(=O)[C@@H]2C=CCC=C2C3=O)o1 ZINC000111068456 569387836 /nfs/dbraw/zinc/38/78/36/569387836.db2.gz XDUMZTKWYCOVLG-DTVMNVQKSA-N -1 1 419.483 4.173 40 10 HICBMM O=C1[N-]C(=S)SC1=Cc1ccc(-c2ccc3c(c2)C(=O)C2=CCC=C[C@H]2C3=O)o1 ZINC000111068456 569387838 /nfs/dbraw/zinc/38/78/38/569387838.db2.gz XDUMZTKWYCOVLG-DTVMNVQKSA-N -1 1 419.483 4.173 40 10 HICBMM CCN1C(=O)/C(=C/c2cc(C)n(-c3cc(Cl)ccc3Cl)c2C)C(=O)[N-]C1=S ZINC000409392351 560719180 /nfs/dbraw/zinc/71/91/80/560719180.db2.gz PCQUDMJERJIOTQ-RIYZIHGNSA-N -1 1 422.337 4.048 40 10 HICBMM COC(=O)Cc1[n-]n(-c2ccc(OC)cc2)c(=O)c1C(C)=Nc1ccc(Cl)cc1 ZINC000112286658 560777899 /nfs/dbraw/zinc/77/78/99/560777899.db2.gz PMAZHUIWJMVVRG-MOSHPQCFSA-N -1 1 413.861 4.000 40 10 HICBMM CN(C)c1ccc(C=C(Sc2nc(-c3ccc(Cl)cc3)n[nH]2)C(=O)[O-])cc1 ZINC000007365581 569360109 /nfs/dbraw/zinc/36/01/09/569360109.db2.gz XGIQRDYLRMTOPQ-WJDWOHSUSA-N -1 1 400.891 4.409 40 10 HICBMM Cc1ccc2ccccc2c1COc1ccc(/C=C2/C(=O)[N-]C(=O)NC2=O)cc1Cl ZINC000408815359 560644262 /nfs/dbraw/zinc/64/42/62/560644262.db2.gz RCZQKRIZGWCHMS-UHFFFAOYSA-N -1 1 420.852 4.130 40 10 HICBMM Cc1ccc2ccccc2c1COc1ccc(/C=C2\C(=O)[N-]C(=O)NC2=O)cc1Cl ZINC000408815359 560644264 /nfs/dbraw/zinc/64/42/64/560644264.db2.gz RCZQKRIZGWCHMS-UHFFFAOYSA-N -1 1 420.852 4.130 40 10 HICBMM CCN1C(=O)C(=Cc2cn(CCOc3ccccc3)c3ccccc23)C(=O)[N-]C1=S ZINC000059182284 568702271 /nfs/dbraw/zinc/70/22/71/568702271.db2.gz NPPPTXHJFRLVLQ-XMHGGMMESA-N -1 1 419.506 4.207 40 10 HICBMM CN1C(=O)Cc2cc(S(=O)(=O)[N-]c3ccc(/N=N/c4ccccc4)cc3)ccc21 ZINC000012647683 569402290 /nfs/dbraw/zinc/40/22/90/569402290.db2.gz IVIGDZPJXWLJFO-GHVJWSGMSA-N -1 1 406.467 4.422 40 10 HICBMM O=C(CSc1nnc(-c2ccccc2)n1-c1ccccc1)c1ccc([O-])c(O)c1 ZINC000005987855 557683662 /nfs/dbraw/zinc/68/36/62/557683662.db2.gz PDQOSNWJOMBZSB-UHFFFAOYSA-N -1 1 403.463 4.321 40 10 HICBMM O=C1[N-]C(=O)N(c2cccc(Cl)c2)C(=O)/C1=C/c1cc(Cl)cc(Cl)c1O ZINC000409042565 560669078 /nfs/dbraw/zinc/66/90/78/560669078.db2.gz NJVGVXANXTYUSU-LFYBBSHMSA-N -1 1 411.628 4.019 40 10 HICBMM O=C1[N-]C(=S)S/C1=C1/c2ccccc2N(Cc2cccc3ccccc32)C1=O ZINC000113830653 560805014 /nfs/dbraw/zinc/80/50/14/560805014.db2.gz OIPLVIURUHAACI-HNENSFHCSA-N -1 1 402.500 4.246 40 10 HICBMM Cc1c(/C=C2/C(=O)[N-]N(c3ccccc3)C2=O)c2ccccc2n1Cc1ccccc1 ZINC000409398449 560720659 /nfs/dbraw/zinc/72/06/59/560720659.db2.gz AYPILWXGOYZYQN-KQWNVCNZSA-N -1 1 407.473 4.459 40 10 HICBMM Cc1cc(Br)c([O-])c([C@@H]2[C@@H](c3ccccn3)N=C3S[C@H](C)CN32)c1 ZINC000260755873 568737539 /nfs/dbraw/zinc/73/75/39/568737539.db2.gz CAYFXPAQEVOBAY-HFBAOOFYSA-N -1 1 404.333 4.447 40 10 HICBMM CCOc1cc(C=C2SC(=S)[N-]C2=O)ccc1OCc1ccc([N+](=O)[O-])cc1 ZINC000003011919 569359751 /nfs/dbraw/zinc/35/97/51/569359751.db2.gz YBFGAOZDQQJPPC-LICLKQGHSA-N -1 1 416.480 4.061 40 10 HICBMM O=C1[N-]N(c2ccccc2)C(=O)/C1=C\c1cn(Cc2cccc(F)c2)c2ccccc12 ZINC000107732428 569360997 /nfs/dbraw/zinc/36/09/97/569360997.db2.gz IWTPAEZYMBJXBG-HMAPJEAMSA-N -1 1 411.436 4.290 40 10 HICBMM O=C1[N-]N(c2ccccc2)C(=O)/C1=C/c1cn(Cc2ccccc2F)c2ccccc12 ZINC000002311121 569373731 /nfs/dbraw/zinc/37/37/31/569373731.db2.gz OHIPJSGYGZVQOV-KGENOOAVSA-N -1 1 411.436 4.290 40 10 HICBMM O=C1[N-]C(=S)S/C1=C\c1ccc(Sc2nc3ccc([N+](=O)[O-])cc3s2)o1 ZINC000408991728 560662317 /nfs/dbraw/zinc/66/23/17/560662317.db2.gz PAQTUARLBFDVMZ-WDZFZDKYSA-N -1 1 421.506 4.438 40 10 HICBMM Cc1cc(C=C2SC(=S)[N-]C2=O)c(C)n1-c1ccc(Br)cc1F ZINC000408994136 560663205 /nfs/dbraw/zinc/66/32/05/560663205.db2.gz GKNFAKYZTIVHOC-NSIKDUERSA-N -1 1 411.321 4.485 40 10 HICBMM Cc1ccc(NC(=O)COc2cccc(C=C3SC(=S)[N-]C3=O)c2)cc1Cl ZINC000408531728 557307547 /nfs/dbraw/zinc/30/75/47/557307547.db2.gz QFOKNTADZCXIGX-PXNMLYILSA-N -1 1 418.927 4.155 40 10 HICBMM COc1ccc(N2CCC(N(CC(=O)[O-])Cc3c(F)cccc3Cl)CC2)cc1 ZINC000257231203 568785111 /nfs/dbraw/zinc/78/51/11/568785111.db2.gz GFTWNZYIQKAENS-UHFFFAOYSA-N -1 1 406.885 4.043 40 10 HICBMM Cc1ccc(NC(=O)COc2ccc(C=C3SC(=S)[N-]C3=O)cc2)cc1Cl ZINC000408530421 557298663 /nfs/dbraw/zinc/29/86/63/557298663.db2.gz LQTPWSVHXRSYJM-PXNMLYILSA-N -1 1 418.927 4.155 40 10 HICBMM COC(=O)Cc1[n-]n(-c2ccc(F)cc2)c(=O)c1C(C)=Nc1ccc(Cl)cc1 ZINC000112125226 560776669 /nfs/dbraw/zinc/77/66/69/560776669.db2.gz ORNALNINHOTJDJ-UNOMPAQXSA-N -1 1 401.825 4.131 40 10 HICBMM CC(=Nc1cccc(Br)c1)c1c(C)[n-]n(-c2ccc([N+](=O)[O-])cc2)c1=O ZINC000112286924 560777892 /nfs/dbraw/zinc/77/78/92/560777892.db2.gz WKPGQELVLHUREW-BOPFTXTBSA-N -1 1 415.247 4.466 40 10 HICBMM Cc1cc(/C=C2/C(=O)[N-]N(c3ccccc3)C2=O)c(C)n1-c1ccc(OC(C)C)cc1 ZINC000034765447 569360584 /nfs/dbraw/zinc/36/05/84/569360584.db2.gz AMLAGGOCSNVXBT-HAHDFKILSA-N -1 1 415.493 4.343 40 10 HICBMM Cc1cc(Br)c([O-])c([C@H]2[C@H](c3ccccn3)N=C3S[C@@H](C)CN32)c1 ZINC000222590815 568519586 /nfs/dbraw/zinc/51/95/86/568519586.db2.gz CAYFXPAQEVOBAY-UVBJJODRSA-N -1 1 404.333 4.447 40 10 HICBMM CCOc1cc(/C=C2/C(=O)[N-]C(=S)NC2=O)ccc1OCc1c(C)cc(C)cc1C ZINC000059305928 569352410 /nfs/dbraw/zinc/35/24/10/569352410.db2.gz JKMNECQURHZTCN-UHFFFAOYSA-N -1 1 424.522 4.344 40 10 HICBMM CCOc1cc(/C=C2\C(=O)[N-]C(=S)NC2=O)ccc1OCc1c(C)cc(C)cc1C ZINC000059305928 569352411 /nfs/dbraw/zinc/35/24/11/569352411.db2.gz JKMNECQURHZTCN-UHFFFAOYSA-N -1 1 424.522 4.344 40 10 HICBMM CCOc1cc(C=C2C(=O)[N-]C(=S)NC2=O)ccc1OCc1c(C)cc(C)cc1C ZINC000059305928 569352412 /nfs/dbraw/zinc/35/24/12/569352412.db2.gz JKMNECQURHZTCN-UHFFFAOYSA-N -1 1 424.522 4.344 40 10 HICBMM COC(=O)c1ccc(Cl)c(-n2c(C)cc(C=C3SC(=S)[N-]C3=O)c2C)c1 ZINC000408993991 560663051 /nfs/dbraw/zinc/66/30/51/560663051.db2.gz FBGKQFRHOBIBNV-NVNXTCNLSA-N -1 1 406.916 4.023 40 10 HICBMM CCCOc1c(Br)cc(C=C2SC(=S)[N-]C2=O)cc1OCC ZINC000005708142 560738305 /nfs/dbraw/zinc/73/83/05/560738305.db2.gz VMWIZGHWURGVAN-XYOKQWHBSA-N -1 1 402.335 4.125 40 10 HICBMM Cc1cccc2c([O-])c(C=C3C(=O)N(c4ccccc4)N=C3c3ccccc3)c(=O)[nH]c12 ZINC000003850465 557501085 /nfs/dbraw/zinc/50/10/85/557501085.db2.gz IDEVJRSSKVRWAZ-HKWRFOASSA-N -1 1 421.456 4.377 40 10 HICBMM Cc1cccc2c(=O)c(C=C3C(=O)N(c4ccccc4)N=C3c3ccccc3)c([O-])[nH]c12 ZINC000003850465 557501087 /nfs/dbraw/zinc/50/10/87/557501087.db2.gz IDEVJRSSKVRWAZ-HKWRFOASSA-N -1 1 421.456 4.377 40 10 HICBMM Cc1[n-]n(-c2ccc(C)cc2)c(=O)c1C=Nc1ccccc1I ZINC000100922853 559141753 /nfs/dbraw/zinc/14/17/53/559141753.db2.gz AMBYDUPTEKNWOZ-PTNGSMBKSA-N -1 1 417.250 4.318 40 10 HICBMM O=C1[N-]C(=S)S/C1=C\c1cc(Cl)ccc1OCc1ccc([N+](=O)[O-])cc1 ZINC000408532035 557309713 /nfs/dbraw/zinc/30/97/13/557309713.db2.gz SBGVKDLQGPLNSN-NVNXTCNLSA-N -1 1 406.872 4.316 40 10 HICBMM O=C1[N-]C(=O)N(c2ccccc2Cl)C(=O)/C1=C/c1cc(Cl)cc(Cl)c1O ZINC000409047707 560669763 /nfs/dbraw/zinc/66/97/63/560669763.db2.gz QBZFUUCHRUXTAW-UXBLZVDNSA-N -1 1 411.628 4.019 40 10 HICBMM Cc1cc(Br)c([O-])c([C@@H]2[C@@H](c3ccccn3)N=C3S[C@@H](C)CN32)c1 ZINC000222590640 568519539 /nfs/dbraw/zinc/51/95/39/568519539.db2.gz CAYFXPAQEVOBAY-IUIKQTSFSA-N -1 1 404.333 4.447 40 10 HICBMM CCN1C(=O)C(=Cc2ccc(-c3ccc(Br)cc3)o2)C(=O)[N-]C1=S ZINC000006938214 557730900 /nfs/dbraw/zinc/73/09/00/557730900.db2.gz LPFPSFLBPLEXIR-UKTHLTGXSA-N -1 1 405.273 4.196 40 10 HICBMM C=CCOc1ccc(-n2c(C)cc(/C=C3/C(=O)[N-]N(c4ccccc4)C3=O)c2C)cc1 ZINC000034793846 569360588 /nfs/dbraw/zinc/36/05/88/569360588.db2.gz JFVSKCCIYPMYBD-KQWNVCNZSA-N -1 1 413.477 4.120 40 10 HICBMM CCN1C(=O)/C(=C/c2cc(C)n(-c3ccc(Cl)cc3Cl)c2C)C(=O)[N-]C1=S ZINC000409393538 560719475 /nfs/dbraw/zinc/71/94/75/560719475.db2.gz YEMLRXFGHUIKAG-RIYZIHGNSA-N -1 1 422.337 4.048 40 10 HICBMM Cc1cc(Br)c([O-])c([C@@H]2[C@H](c3ccccn3)N=C3S[C@@H](C)CN32)c1 ZINC000222590754 568519546 /nfs/dbraw/zinc/51/95/46/568519546.db2.gz CAYFXPAQEVOBAY-KNXALSJPSA-N -1 1 404.333 4.447 40 10 HICBMM COC(=O)c1c(C)c(C)sc1-n1c(C)cc(C=C2SC(=S)[N-]C2=O)c1C ZINC000409197064 560690628 /nfs/dbraw/zinc/69/06/28/560690628.db2.gz VDPXIMYERTYDHY-QPEQYQDCSA-N -1 1 406.554 4.048 40 10 HICBMM CCOc1cc(C=C2SC(=S)[N-]C2=O)ccc1OCc1cccc([N+](=O)[O-])c1 ZINC000113833580 560805139 /nfs/dbraw/zinc/80/51/39/560805139.db2.gz WTKRYUCRWYRUQU-LICLKQGHSA-N -1 1 416.480 4.061 40 10 HICBMM O=C(Oc1ccc(/C=C2\SC(=S)[N-]C2=O)cc1)c1ccccc1Br ZINC000408752281 557816198 /nfs/dbraw/zinc/81/61/98/557816198.db2.gz CVUFGDCNGFXTSD-ZROIWOOFSA-N -1 1 420.309 4.157 40 10 HICBMM