smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=[N+]([O-])C(=C(O)c1ccccc1)[C@@H](c1c[nH]c2ccccc21)c1ccccc1 ZINC000002303138 204032629 /nfs/dbraw/zinc/03/26/29/204032629.db2.gz DIIAGCCUJQJDPE-FGZHOGPDSA-N 0 2 370.408 4.828 50 30 FJEALN Cc1ccc(O)c(N=Cc2cc(Cc3ccccc3)cc([N+](=O)[O-])c2O)c1 ZINC000252615817 525354784 /nfs/dbraw/zinc/35/47/84/525354784.db2.gz JVGYVWIHLXCCDF-UHFFFAOYSA-N 0 2 362.385 4.656 50 30 FJEALN Cc1ccc(NN=C2C(=O)N(c3ccccc3)N=C2c2ccccc2)c(C)c1 ZINC000100006035 570498108 /nfs/dbraw/zinc/49/81/08/570498108.db2.gz OPBZVBSTNRLNEG-LVWGJNHUSA-N 0 2 368.440 4.522 50 30 FJEALN COc1ccc(/N=C/c2c(C)c(Cl)c(C)c([N+](=O)[O-])c2O)cc1Cl ZINC000003115302 570621819 /nfs/dbraw/zinc/62/18/19/570621819.db2.gz ATDHQWHZBLUWLH-FBCYGCLPSA-N 0 2 369.204 4.983 50 30 FJEALN C[C@@H](Oc1cccc(C(C)(C)C)c1)C(=O)[C@H](C#N)c1nc2ccccc2o1 ZINC000040156548 571087745 /nfs/dbraw/zinc/08/77/45/571087745.db2.gz BFUMAYLRANENDZ-PBHICJAKSA-N 0 2 362.429 4.769 50 30 FJEALN CC(=O)c1ccc(N=Cc2cc(Br)cc(Cl)c2O)cc1 ZINC000252594818 571284368 /nfs/dbraw/zinc/28/43/68/571284368.db2.gz BVBFCZOQFZCYCJ-UHFFFAOYSA-N 0 2 352.615 4.761 50 30 FJEALN COc1ccc2c(c1)N(C)/C(=C/C=C/C=[NH+]c1ccc(C(=O)[O-])cc1)S2 ZINC000253531717 571318780 /nfs/dbraw/zinc/31/87/80/571318780.db2.gz AGUULNLLHJXMQV-HKIKTRNZSA-N 0 2 366.442 4.735 50 30 FJEALN O=[N+]([O-])c1ccc(-c2ccc(/N=C/c3cc([N+](=O)[O-])ccc3O)cc2)cc1 ZINC000003029307 204074132 /nfs/dbraw/zinc/07/41/32/204074132.db2.gz FGNLNCYTDGSIQK-UDWIEESQSA-N 0 2 363.329 4.626 50 30 FJEALN O=C(C(=CNc1cccc(Cl)c1)C(=O)C(F)(F)F)c1cccs1 ZINC000105758187 206009462 /nfs/dbraw/zinc/00/94/62/206009462.db2.gz GUNHNELRHOARNF-DHZHZOJOSA-N 0 2 359.756 4.712 50 30 FJEALN O=[N+]([O-])C(=C(O)c1ccccc1)[C@H](c1c[nH]c2ccccc21)c1ccccc1 ZINC000002303136 210390167 /nfs/dbraw/zinc/39/01/67/210390167.db2.gz DIIAGCCUJQJDPE-VXKWHMMOSA-N 0 2 370.408 4.828 50 30 FJEALN O=[N+]([O-])c1ccc(O)c(/C=N/c2ccc3nc(-c4ccccc4)oc3c2)c1 ZINC000102417539 222297032 /nfs/dbraw/zinc/29/70/32/222297032.db2.gz VZSDSPIZLJAKIQ-CIAFOILYSA-N 0 2 359.341 4.859 50 30 FJEALN C[C@H](Oc1cccc(C(C)(C)C)c1)C(=O)[C@H](C#N)c1nc2ccccc2o1 ZINC000040156547 571087786 /nfs/dbraw/zinc/08/77/86/571087786.db2.gz BFUMAYLRANENDZ-YOEHRIQHSA-N 0 2 362.429 4.769 50 30 FJEALN O=[N+]([O-])C(=C(O)c1ccccc1)[C@@H](c1c[nH]c2ccccc21)c1ccccc1 ZINC000004812102 571237868 /nfs/dbraw/zinc/23/78/68/571237868.db2.gz DIIAGCCUJQJDPE-YADHBBJMSA-N 0 2 370.408 4.828 50 30 FJEALN CC1=NN(c2ccccc2)C(=O)C1=NNc1ccc(Oc2ccccc2)cc1 ZINC000016663427 570859973 /nfs/dbraw/zinc/85/99/73/570859973.db2.gz YYSPKVDKURESEY-FLFQWRMESA-N 0 2 370.412 4.670 50 30 FJEALN COc1ccc2c(c1)N(C)/C(=C/C=C\C=[NH+]c1ccc(C(=O)[O-])cc1)S2 ZINC000253531716 571318738 /nfs/dbraw/zinc/31/87/38/571318738.db2.gz AGUULNLLHJXMQV-BVDRUWLSSA-N 0 2 366.442 4.735 50 30 FJEALN COc1cc2c(cc1/N=C/c1cc([N+](=O)[O-])ccc1O)oc1ccccc12 ZINC000002311575 204032892 /nfs/dbraw/zinc/03/28/92/204032892.db2.gz MYJMWOKZVJRRPV-SRZZPIQSSA-N 0 2 362.341 4.959 50 30 FJEALN N#C[C@H](C(=O)c1cccs1)c1nc2ccc(C(F)(F)F)cc2s1 ZINC000003268662 204085633 /nfs/dbraw/zinc/08/56/33/204085633.db2.gz ZFVOFZHEUGHLIZ-SECBINFHSA-N 0 2 352.362 4.867 50 30 FJEALN N#CC(C(=O)c1cccs1)c1nc2ccc(C(F)(F)F)cc2s1 ZINC000003268662 204085637 /nfs/dbraw/zinc/08/56/37/204085637.db2.gz ZFVOFZHEUGHLIZ-SECBINFHSA-N 0 2 352.362 4.867 50 30 FJEALN CC(=Nc1ccc(Cl)cc1)C1C(=O)N(c2ccc([N+](=O)[O-])cc2)N=C1C ZINC000095483376 570461912 /nfs/dbraw/zinc/46/19/12/570461912.db2.gz MWTFILHUWFGMKK-RGVLZGJSSA-N 0 2 370.796 4.589 50 30 FJEALN CC(=Nc1ccc(Cl)cc1)c1c(C)[nH]n(-c2ccc([N+](=O)[O-])cc2)c1=O ZINC000095483376 570461915 /nfs/dbraw/zinc/46/19/15/570461915.db2.gz MWTFILHUWFGMKK-RGVLZGJSSA-N 0 2 370.796 4.589 50 30 FJEALN Cc1ccc(C)n1-c1ccc(C(=O)[C@@H](C#N)c2nc3ccccc3o2)cc1 ZINC000041542277 571112742 /nfs/dbraw/zinc/11/27/42/571112742.db2.gz BJVOGACYHQPOJF-GOSISDBHSA-N 0 2 355.397 4.725 50 30 FJEALN Cc1ccc(C)n1-c1ccc(C(O)=C(C#N)c2nc3ccccc3o2)cc1 ZINC000041542277 571112746 /nfs/dbraw/zinc/11/27/46/571112746.db2.gz BJVOGACYHQPOJF-GOSISDBHSA-N 0 2 355.397 4.725 50 30 FJEALN N#C[C@@H](C(=O)CCC(=O)c1ccc(Cl)cc1)c1nc2ccccc2s1 ZINC000007715551 571286344 /nfs/dbraw/zinc/28/63/44/571286344.db2.gz KRDPYVXWILIVEH-AWEZNQCLSA-N 0 2 368.845 4.789 50 30 FJEALN Cc1ccc(C(=O)C=C(O)C(=O)C=C(O)c2ccc(C)cc2C)c(C)c1 ZINC000005892307 526013736 /nfs/dbraw/zinc/01/37/36/526013736.db2.gz YQLOEWPYJGYQAM-IINORCHSSA-N 0 2 350.414 4.870 50 30 FJEALN O=C(/C=C/c1ccc(O)c([N+](=O)[O-])c1)c1ccc(N2CCCCCC2)cc1 ZINC000032639088 527615924 /nfs/dbraw/zinc/61/59/24/527615924.db2.gz PKMCQLQGGZIGMU-VZUCSPMQSA-N 0 2 366.417 4.577 50 30 FJEALN O=[N+]([O-])c1ccc(O)c(/C=N/c2ccc(-c3nc4ccccc4[nH]3)cc2)c1 ZINC000000826440 210277814 /nfs/dbraw/zinc/27/78/14/210277814.db2.gz CBZDMVMYUYGIJA-CIAFOILYSA-N 0 2 358.357 4.594 50 30 FJEALN Cc1n[nH]c(C)c1Sc1ccccc1/N=C/c1cc([N+](=O)[O-])ccc1O ZINC000004990089 570616592 /nfs/dbraw/zinc/61/65/92/570616592.db2.gz BUDLTFFZYHJCEB-VXLYETTFSA-N 0 2 368.418 4.542 50 30 FJEALN O=[N+]([O-])c1ccc(O)c(/C=N/c2ccc3oc(Cc4ccccc4)nc3c2)c1 ZINC000000859605 571094242 /nfs/dbraw/zinc/09/42/42/571094242.db2.gz DPDHCMQXDNFQIY-LPYMAVHISA-N 0 2 373.368 4.783 50 30 FJEALN Cc1c2cc(Cl)ccc2sc1S(=O)(=O)Nc1ccc(C#N)cc1 ZINC000001040614 203974871 /nfs/dbraw/zinc/97/48/71/203974871.db2.gz ACIIVRWCPVRDFJ-UHFFFAOYSA-N 0 2 362.863 4.536 50 30 FJEALN Cc1csc(C(C#N)C(=O)CSc2cc(C)c3cccc(C)c3n2)n1 ZINC000006606694 526400128 /nfs/dbraw/zinc/40/01/28/526400128.db2.gz HGECFQKGEJQSCY-HNNXBMFYSA-N 0 2 367.499 4.585 50 30 FJEALN Cc1csc([C@@H](C#N)C(=O)CSc2cc(C)c3cccc(C)c3n2)n1 ZINC000006606694 526400139 /nfs/dbraw/zinc/40/01/39/526400139.db2.gz HGECFQKGEJQSCY-HNNXBMFYSA-N 0 2 367.499 4.585 50 30 FJEALN N#CC(C(=O)CSc1ccccc1F)c1nc(-c2ccccc2)cs1 ZINC000012898132 526490520 /nfs/dbraw/zinc/49/05/20/526490520.db2.gz CXPMBVNZHMJNDL-AWEZNQCLSA-N 0 2 368.458 4.918 50 30 FJEALN N#C[C@@H](C(=O)CSc1ccccc1F)c1nc(-c2ccccc2)cs1 ZINC000012898132 526490527 /nfs/dbraw/zinc/49/05/27/526490527.db2.gz CXPMBVNZHMJNDL-AWEZNQCLSA-N 0 2 368.458 4.918 50 30 FJEALN Cc1cc(/C=N/c2ccc(C(=O)[O-])cc2)c(C)n1-c1ccc([NH+](C)C)cc1 ZINC000001095214 570480156 /nfs/dbraw/zinc/48/01/56/570480156.db2.gz WZTIVUCSRYHWEE-OEAKJJBVSA-N 0 2 361.445 4.609 50 30 FJEALN CC(C)CCOc1ccc(C(=O)/C=C/c2ccc(O)c([N+](=O)[O-])c2)cc1 ZINC000034864635 570561221 /nfs/dbraw/zinc/56/12/21/570561221.db2.gz GPJSDQOIZAXDCF-YCRREMRBSA-N 0 2 355.390 4.621 50 30 FJEALN O=[N+]([O-])c1ccc(O)c(C=Nc2ccc3[nH]c(-c4ccccc4)nc3c2)c1 ZINC000002489796 204041473 /nfs/dbraw/zinc/04/14/73/204041473.db2.gz QXYCWPYEUCWASO-CIAFOILYSA-N 0 2 358.357 4.594 50 30 FJEALN CN(/N=C/c1cc(Cl)cc(Cl)c1O)c1ccc(Cl)cc1[N+](=O)[O-] ZINC000004322928 204133033 /nfs/dbraw/zinc/13/30/33/204133033.db2.gz AITPOZCJGSLQHQ-CNHKJKLMSA-N 0 2 374.611 4.731 50 30 FJEALN CCCCCn1c2ccccc2nc1/N=C/c1cc([N+](=O)[O-])ccc1O ZINC000002270015 210387923 /nfs/dbraw/zinc/38/79/23/210387923.db2.gz QSKBFFNQRSOGFD-DEDYPNTBSA-N 0 2 352.394 4.591 50 30 FJEALN N#Cc1c(/N=C/c2ccc(O)c(Br)c2)sc2c1CCCC2 ZINC000001090976 210317126 /nfs/dbraw/zinc/31/71/26/210317126.db2.gz PEEZNKXUTKVEQX-DJKKODMXSA-N 0 2 361.264 4.717 50 30 FJEALN O=C(/C=C/c1ccc(/C=C/C(=O)c2ccccc2O)cc1)c1ccccc1O ZINC000004582924 263334268 /nfs/dbraw/zinc/33/42/68/263334268.db2.gz GSFRPUAGDBMSNQ-WXUKJITCSA-N 0 2 370.404 4.890 50 30 FJEALN O=C1c2ccccc2S/C1=C\c1ccc(-c2cc([N+](=O)[O-])ccc2O)o1 ZINC000034914398 571075485 /nfs/dbraw/zinc/07/54/85/571075485.db2.gz YDCJHWUDQRLWSH-ZDLGFXPLSA-N 0 2 365.366 4.890 50 30 FJEALN O=C1Nc2ccccc2C(=O)C1=CNc1ccc2c(c1)oc1ccccc12 ZINC000226760359 209368191 /nfs/dbraw/zinc/36/81/91/209368191.db2.gz KCOZSUZVGOHXSW-ATVHPVEESA-N 0 2 354.365 4.717 50 30 FJEALN O=C(C(=CNc1ccc(Cl)cc1)C(=O)C(F)(F)F)c1cccs1 ZINC000105733936 222375067 /nfs/dbraw/zinc/37/50/67/222375067.db2.gz CKRUSDSSGDXMER-DHZHZOJOSA-N 0 2 359.756 4.712 50 30 FJEALN Cc1c(C=Cc2cccc(Oc3ccc(Cl)cc3)c2)n[nH]c(=O)c1C#N ZINC000007123585 263349053 /nfs/dbraw/zinc/34/90/53/263349053.db2.gz LOKMKRIJLVFQLM-BJMVGYQFSA-N 0 2 363.804 4.566 50 30 FJEALN Cc1ccc(NN=C(C(=O)c2ccccc2)C(=O)c2ccccc2)cc1C ZINC000004550962 525293857 /nfs/dbraw/zinc/29/38/57/525293857.db2.gz AHLRWHSVZOCGNV-UHFFFAOYSA-N 0 2 356.425 4.837 50 30 FJEALN Cc1ccc(N=NC(C(=O)c2ccccc2)=C(O)c2ccccc2)cc1C ZINC000004550962 525293867 /nfs/dbraw/zinc/29/38/67/525293867.db2.gz AHLRWHSVZOCGNV-UHFFFAOYSA-N 0 2 356.425 4.837 50 30 FJEALN N#C[C@@H](C(=O)C1=Cc2ccccc2OC1)c1nc2cc(Cl)ccc2s1 ZINC000084579344 571090368 /nfs/dbraw/zinc/09/03/68/571090368.db2.gz ZJQMMMMKIOOADU-AWEZNQCLSA-N 0 2 366.829 4.602 50 30 FJEALN N#CC(C(=O)C1=Cc2ccccc2OC1)c1nc2cc(Cl)ccc2s1 ZINC000084579344 571090369 /nfs/dbraw/zinc/09/03/69/571090369.db2.gz ZJQMMMMKIOOADU-AWEZNQCLSA-N 0 2 366.829 4.602 50 30 FJEALN N#C[C@H](C(=O)C1=Cc2ccccc2OC1)c1nc2cc(Cl)ccc2s1 ZINC000084579342 571090384 /nfs/dbraw/zinc/09/03/84/571090384.db2.gz ZJQMMMMKIOOADU-CQSZACIVSA-N 0 2 366.829 4.602 50 30 FJEALN N#CC(C(=O)C1=Cc2ccccc2OC1)c1nc2cc(Cl)ccc2s1 ZINC000084579342 571090386 /nfs/dbraw/zinc/09/03/86/571090386.db2.gz ZJQMMMMKIOOADU-CQSZACIVSA-N 0 2 366.829 4.602 50 30 FJEALN O=C(/C=C/c1ccc2ccccc2n1)c1cc(Br)ccc1O ZINC000004733652 571227196 /nfs/dbraw/zinc/22/71/96/571227196.db2.gz MBKBAUMSSHUEGN-CSKARUKUSA-N 0 2 354.203 4.599 50 30 FJEALN N#C[C@@H](C(=O)c1ccc(Br)s1)c1nc2ccccc2s1 ZINC000003164101 571345155 /nfs/dbraw/zinc/34/51/55/571345155.db2.gz SVPZKYHDVXBLRK-QMMMGPOBSA-N 0 2 363.261 4.610 50 30 FJEALN N#CC(C(=O)c1ccc(Br)s1)c1nc2ccccc2s1 ZINC000003164101 571345156 /nfs/dbraw/zinc/34/51/56/571345156.db2.gz SVPZKYHDVXBLRK-QMMMGPOBSA-N 0 2 363.261 4.610 50 30 FJEALN C/C(=N\Cc1ccccc1)c1c(O)c2ccccc2n(-c2ccccc2)c1=O ZINC000100370464 209213503 /nfs/dbraw/zinc/21/35/03/209213503.db2.gz XPIIKIMDWBUDFQ-KOEQRZSOSA-N 0 2 368.436 4.706 50 30 FJEALN C/C(=N\O)c1c(OCc2ccc(Cl)cc2)ccc2c(C)cc(=O)oc21 ZINC000012660247 220016427 /nfs/dbraw/zinc/01/64/27/220016427.db2.gz PXMGPMFHBMFSPT-CIAFOILYSA-N 0 2 357.793 4.532 50 30 FJEALN O=C(c1ccccc1[N+](=O)[O-])C(C(=NO)c1ccccc1)c1ccccc1 ZINC000006227312 207134314 /nfs/dbraw/zinc/13/43/14/207134314.db2.gz CEPOJYALBGHSFH-WRBBJXAJSA-N 0 2 360.369 4.900 50 30 FJEALN O=C(C(=CNc1ccc(Cl)cc1)C(=O)C(F)(F)F)c1cccs1 ZINC000100862381 209219604 /nfs/dbraw/zinc/21/96/04/209219604.db2.gz CKRUSDSSGDXMER-FLIBITNWSA-N 0 2 359.756 4.712 50 30 FJEALN Cc1ccc(NN=C2C(=O)N(c3ccccc3)N=C2c2ccccc2)c(C)c1 ZINC000004673025 207036786 /nfs/dbraw/zinc/03/67/86/207036786.db2.gz OPBZVBSTNRLNEG-YYDJUVGSSA-N 0 2 368.440 4.522 50 30 FJEALN O=[N+]([O-])c1ccc(O)c(C=NNc2c(Cl)cc(Cl)cc2Cl)c1 ZINC000036047265 208142138 /nfs/dbraw/zinc/14/21/38/208142138.db2.gz YPBUWTWKCNBCRV-UBKPWBPPSA-N 0 2 360.584 4.707 50 30 FJEALN N#C[C@@H](C(=O)c1cccs1)c1nc2ccc(C(F)(F)F)cc2s1 ZINC000003268665 263328648 /nfs/dbraw/zinc/32/86/48/263328648.db2.gz ZFVOFZHEUGHLIZ-VIFPVBQESA-N 0 2 352.362 4.867 50 30 FJEALN N#CC(C(=O)c1cccs1)c1nc2ccc(C(F)(F)F)cc2s1 ZINC000003268665 263328650 /nfs/dbraw/zinc/32/86/50/263328650.db2.gz ZFVOFZHEUGHLIZ-VIFPVBQESA-N 0 2 352.362 4.867 50 30 FJEALN CC(C)(C)c1[nH]n(Cc2csc(-c3cccs3)n2)c(=O)c1CCC#N ZINC000153475424 519118104 /nfs/dbraw/zinc/11/81/04/519118104.db2.gz POISXSRXMFQVRO-UHFFFAOYSA-N 0 2 372.519 4.576 50 30 FJEALN Oc1ccc(Cl)cc1N=Cc1cc(Br)cc(Cl)c1O ZINC000252596548 570623940 /nfs/dbraw/zinc/62/39/40/570623940.db2.gz CKIGATXWRGIYGK-UHFFFAOYSA-N 0 2 361.022 4.918 50 30 FJEALN O=c1[nH][nH]c(=O)c2c(N=Cc3c4ccccc4cc4ccccc43)cccc12 ZINC000005484137 570628323 /nfs/dbraw/zinc/62/83/23/570628323.db2.gz JMSQXXXAQNCHKF-CFRMEGHHSA-N 0 2 365.392 4.686 50 30 FJEALN Cc1ccc(NN=C2C(=O)N(c3ccccc3)N=C2c2ccccc2)c(C)c1 ZINC000252461948 571278965 /nfs/dbraw/zinc/27/89/65/571278965.db2.gz OPBZVBSTNRLNEG-UHFFFAOYSA-N 0 2 368.440 4.522 50 30 FJEALN Oc1ccc(Cl)cc1/N=C/c1cc(Br)cc(Cl)c1O ZINC000003114673 571344827 /nfs/dbraw/zinc/34/48/27/571344827.db2.gz CKIGATXWRGIYGK-UBKPWBPPSA-N 0 2 361.022 4.918 50 30 FJEALN C=C(C)COc1ccc(-c2[nH]nc(C)c2-c2ccccc2OC)c(O)c1 ZINC000018164462 571319250 /nfs/dbraw/zinc/31/92/50/571319250.db2.gz RTEYNSPYDSLPHA-UHFFFAOYSA-N 0 2 350.418 4.721 50 30 FJEALN O=C(C(=CNc1cccc(Cl)c1)C(=O)C(F)(F)F)c1cccs1 ZINC000100862385 209219101 /nfs/dbraw/zinc/21/91/01/209219101.db2.gz GUNHNELRHOARNF-FLIBITNWSA-N 0 2 359.756 4.712 50 30 FJEALN N#CC(C(=O)CSc1ccccc1F)c1nc(-c2ccccc2)cs1 ZINC000012898123 526503957 /nfs/dbraw/zinc/50/39/57/526503957.db2.gz CXPMBVNZHMJNDL-CQSZACIVSA-N 0 2 368.458 4.918 50 30 FJEALN N#C[C@H](C(=O)CSc1ccccc1F)c1nc(-c2ccccc2)cs1 ZINC000012898123 526503961 /nfs/dbraw/zinc/50/39/61/526503961.db2.gz CXPMBVNZHMJNDL-CQSZACIVSA-N 0 2 368.458 4.918 50 30 FJEALN Cc1ccc(-c2nc3ncccc3o2)cc1/N=C/c1cc([N+](=O)[O-])ccc1O ZINC000004819834 207051844 /nfs/dbraw/zinc/05/18/44/207051844.db2.gz GQSCGGVKFGTWCT-SSDVNMTOSA-N 0 2 374.356 4.563 50 30 FJEALN Cc1ccc(O)c(/N=C/c2cc(Cc3ccccc3)cc([N+](=O)[O-])c2O)c1 ZINC000004592698 263334443 /nfs/dbraw/zinc/33/44/43/263334443.db2.gz JVGYVWIHLXCCDF-LPYMAVHISA-N 0 2 362.385 4.656 50 30 FJEALN CN(/N=C/c1cc(Cl)cc(Cl)c1O)c1c(Cl)cccc1[N+](=O)[O-] ZINC000004322929 570585370 /nfs/dbraw/zinc/58/53/70/570585370.db2.gz AVTPFCSTXKXMSO-CNHKJKLMSA-N 0 2 374.611 4.731 50 30 FJEALN C[C@H](Oc1cccc(C(C)(C)C)c1)C(=O)[C@@H](C#N)c1nc2ccccc2o1 ZINC000040156545 571087591 /nfs/dbraw/zinc/08/75/91/571087591.db2.gz BFUMAYLRANENDZ-WMLDXEAASA-N 0 2 362.429 4.769 50 30 FJEALN C[C@@H](Oc1cccc(C(C)(C)C)c1)C(=O)[C@@H](C#N)c1nc2ccccc2o1 ZINC000040156546 571087690 /nfs/dbraw/zinc/08/76/90/571087690.db2.gz BFUMAYLRANENDZ-RHSMWYFYSA-N 0 2 362.429 4.769 50 30 FJEALN Cc1cc(C)cc(NC(=S)N/N=C/c2cc(Cl)cc(Cl)c2O)c1 ZINC000001045284 219357379 /nfs/dbraw/zinc/35/73/79/219357379.db2.gz IDBYTQNGFTWGCO-UFWORHAWSA-N 0 2 368.289 4.636 50 30 FJEALN C/C(=N\C1CCCCC1)c1c(O)c2ccccc2n(-c2ccccc2)c1=O ZINC000100370459 209212855 /nfs/dbraw/zinc/21/28/55/209212855.db2.gz XCSFRTHMNHDIPS-LFVJCYFKSA-N 0 2 360.457 4.838 50 30 FJEALN Cc1c(C=Cc2cccc(Oc3ccc(Cl)cc3)c2)n[nH]c(=O)c1C#N ZINC000096889693 222136139 /nfs/dbraw/zinc/13/61/39/222136139.db2.gz LOKMKRIJLVFQLM-YHYXMXQVSA-N 0 2 363.804 4.978 50 30 FJEALN Cc1csc(C(C#N)C(=O)CSc2cc(C)c3cccc(C)c3n2)n1 ZINC000006606690 526426542 /nfs/dbraw/zinc/42/65/42/526426542.db2.gz HGECFQKGEJQSCY-OAHLLOKOSA-N 0 2 367.499 4.585 50 30 FJEALN Cc1csc([C@H](C#N)C(=O)CSc2cc(C)c3cccc(C)c3n2)n1 ZINC000006606690 526426550 /nfs/dbraw/zinc/42/65/50/526426550.db2.gz HGECFQKGEJQSCY-OAHLLOKOSA-N 0 2 367.499 4.585 50 30 FJEALN N#C[C@H](C(=O)CCC(=O)c1ccc(Cl)cc1)c1nc2ccccc2s1 ZINC000007715558 571286365 /nfs/dbraw/zinc/28/63/65/571286365.db2.gz KRDPYVXWILIVEH-CQSZACIVSA-N 0 2 368.845 4.789 50 30 FJEALN CC(=O)c1ccc(N=Cc2cc(Br)cc(Cl)c2O)cc1 ZINC000003116251 571293472 /nfs/dbraw/zinc/29/34/72/571293472.db2.gz BVBFCZOQFZCYCJ-QGMBQPNBSA-N 0 2 352.615 4.761 50 30 FJEALN Cc1ccc(C(=O)CSc2[nH]c(=O)cc(-c3ccccc3)c2C#N)c(C)c1 ZINC000008934387 207252418 /nfs/dbraw/zinc/25/24/18/207252418.db2.gz FYDYTAQBMLLOEP-UHFFFAOYSA-N 0 2 374.465 4.918 50 30 FJEALN Cc1ccc(C)n1-c1ccc(C(=O)[C@H](C#N)c2nc3ccccc3o2)cc1 ZINC000041542280 571112850 /nfs/dbraw/zinc/11/28/50/571112850.db2.gz BJVOGACYHQPOJF-SFHVURJKSA-N 0 2 355.397 4.725 50 30 FJEALN Cc1ccc(C)n1-c1ccc(C(O)=C(C#N)c2nc3ccccc3o2)cc1 ZINC000041542280 571112852 /nfs/dbraw/zinc/11/28/52/571112852.db2.gz BJVOGACYHQPOJF-SFHVURJKSA-N 0 2 355.397 4.725 50 30 FJEALN Cc1n[nH]c(C)c1Sc1ccccc1/N=C/c1cccc([N+](=O)[O-])c1O ZINC000004995943 570617108 /nfs/dbraw/zinc/61/71/08/570617108.db2.gz KRDFUESGXAOFCA-VXLYETTFSA-N 0 2 368.418 4.542 50 30 FJEALN CCCCCCCCCCCCNC(=O)c1cccc(O)c1[N+](=O)[O-] ZINC000104975967 570865698 /nfs/dbraw/zinc/86/56/98/570865698.db2.gz VYBSJSACJVVYCO-UHFFFAOYSA-N 0 2 350.459 4.951 50 30 FJEALN O=[N+]([O-])C(=C(O)c1ccccc1)[C@H](c1c[nH]c2ccccc21)c1ccccc1 ZINC000002303137 571317362 /nfs/dbraw/zinc/31/73/62/571317362.db2.gz DIIAGCCUJQJDPE-FCHUYYIVSA-N 0 2 370.408 4.828 50 30 FJEALN N#C[C@H](C(=O)c1ccc(Br)s1)c1nc2ccccc2s1 ZINC000003164103 571345110 /nfs/dbraw/zinc/34/51/10/571345110.db2.gz SVPZKYHDVXBLRK-MRVPVSSYSA-N 0 2 363.261 4.610 50 30 FJEALN N#CC(C(=O)c1ccc(Br)s1)c1nc2ccccc2s1 ZINC000003164103 571345111 /nfs/dbraw/zinc/34/51/11/571345111.db2.gz SVPZKYHDVXBLRK-MRVPVSSYSA-N 0 2 363.261 4.610 50 30 FJEALN