smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=C(/C=C/c1ccccn1)c1cc(Br)ccc1O ZINC000004733624 181144377 /nfs/dbraw/zinc/14/43/77/181144377.db2.gz GXHGAHVWGLLXOX-FNORWQNLSA-N 0 2 304.143 3.446 50 30 DGEALN Cc1cc2ncn(/N=C/c3cc([N+](=O)[O-])ccc3O)c2cc1C ZINC000005119045 431306998 /nfs/dbraw/zinc/30/69/98/431306998.db2.gz WUMROXMHPZIPGM-QGMBQPNBSA-N 0 2 310.313 3.149 50 30 DGEALN N#Cc1c(=O)[nH]c(SCc2ccccc2)nc1-c1ccco1 ZINC000012568737 431518997 /nfs/dbraw/zinc/51/89/97/431518997.db2.gz YKBAJHDWDYCIHU-UHFFFAOYSA-N 0 2 309.350 3.194 50 30 DGEALN Cc1cccc(OCCN2C(=O)/C(=N\O)c3cc(C)cc(C)c32)c1 ZINC000046084914 431894450 /nfs/dbraw/zinc/89/44/50/431894450.db2.gz PIQRAVBRJQPYKP-JZJYNLBNSA-N 0 2 324.380 3.216 50 30 DGEALN CCOc1ccc(CN2c3ccc(C)cc3C(=NO)C2=O)cc1 ZINC000254397262 432402574 /nfs/dbraw/zinc/40/25/74/432402574.db2.gz DYBVUOHFVXPTJR-UHFFFAOYSA-N 0 2 310.353 3.119 50 30 DGEALN N#CC(C(=O)[C@@H]1CSCCS1)c1nc2ccccc2s1 ZINC000095455065 185369685 /nfs/dbraw/zinc/36/96/85/185369685.db2.gz LXSOAYPVOOIFLP-SKDRFNHKSA-N 0 2 320.464 3.321 50 30 DGEALN C=CCSc1ccccc1NS(=O)(=O)c1c(C)n[nH]c1C ZINC000012548422 431516625 /nfs/dbraw/zinc/51/66/25/431516625.db2.gz LUMRLXYQYXQSOU-UHFFFAOYSA-N 0 2 323.443 3.105 50 30 DGEALN N#Cc1c(=O)[nH]c(C2CC2)c(Br)c1C(F)(F)F ZINC000022995832 303177836 /nfs/dbraw/zinc/17/78/36/303177836.db2.gz PSVDAKTZPYVWBP-UHFFFAOYSA-N 0 2 307.069 3.318 50 30 DGEALN CCc1ccc(CC(=O)NS(=O)(=O)c2cc(C)oc2C)cc1 ZINC000097377539 400286054 /nfs/dbraw/zinc/28/60/54/400286054.db2.gz JPVMTFVVZIWQRQ-UHFFFAOYSA-N 0 2 321.398 3.347 50 30 DGEALN Cc1ccc([N+](=O)[O-])cc1/N=C/c1cc([N+](=O)[O-])ccc1O ZINC000002166194 431244442 /nfs/dbraw/zinc/24/44/42/431244442.db2.gz UFZGUAJIDXQBGP-OVCLIPMQSA-N 0 2 301.258 3.268 50 30 DGEALN COc1ccc(C(=O)C(C=O)=NNc2cc(C)cc(C)c2)cc1 ZINC000100338283 431981676 /nfs/dbraw/zinc/98/16/76/431981676.db2.gz CPTAXNAPPKVILT-LVZFUZTISA-N 0 2 310.353 3.162 50 30 DGEALN COc1ccc(C(O)=C(C=O)N=Nc2cc(C)cc(C)c2)cc1 ZINC000100338283 431981678 /nfs/dbraw/zinc/98/16/78/431981678.db2.gz CPTAXNAPPKVILT-LVZFUZTISA-N 0 2 310.353 3.162 50 30 DGEALN Cc1nc(Cn2[nH]c(C(C)(C)C)c(CCC#N)c2=O)cs1 ZINC000101811039 431989322 /nfs/dbraw/zinc/98/93/22/431989322.db2.gz ZYISRQHQNGWFNW-UHFFFAOYSA-N 0 2 304.419 3.156 50 30 DGEALN N#CCc1ccccc1NS(=O)(=O)c1cccc(Cl)c1F ZINC000193357441 432467837 /nfs/dbraw/zinc/46/78/37/432467837.db2.gz BSMHLANKBMDELI-UHFFFAOYSA-N 0 2 324.764 3.346 50 30 DGEALN N#Cc1c2ccc(O)cc2oc(=O)c1-c1nc2ccccc2o1 ZINC000004521193 303178719 /nfs/dbraw/zinc/17/87/19/303178719.db2.gz FJBJRHZSCDFLBF-UHFFFAOYSA-N 0 2 304.261 3.178 50 30 DGEALN C[C@](O)(CC(=O)C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)F ZINC000103541472 432012145 /nfs/dbraw/zinc/01/21/45/432012145.db2.gz RSQDKLHYENFHKE-BYPYZUCNSA-N 0 2 324.114 3.092 50 30 DGEALN O=C(NCc1ccccc1)C(F)(F)C(F)(F)C(F)(F)F ZINC000003156657 180987660 /nfs/dbraw/zinc/98/76/60/180987660.db2.gz JGYHLDPCXQPJCA-UHFFFAOYSA-N 0 2 303.177 3.136 50 30 DGEALN Cc1cc(O)c(C(=O)C=Cc2cccc3ccccc23)c(=O)o1 ZINC000003543681 181031850 /nfs/dbraw/zinc/03/18/50/181031850.db2.gz IDZYJCUSNBFVSQ-QZEKMECESA-N 0 2 306.317 3.068 50 30 DGEALN Cc1cc(C)nc(NN=C2c3cc(Cl)ccc3NC2=O)n1 ZINC000020791254 182247378 /nfs/dbraw/zinc/24/73/78/182247378.db2.gz AKYPDJZKIFIBMB-UHFFFAOYSA-N 0 2 301.737 3.165 50 30 DGEALN Cc1cc(S(=O)(=O)NC(=O)Cc2c(C)cccc2C)c(C)o1 ZINC000097094593 400283222 /nfs/dbraw/zinc/28/32/22/400283222.db2.gz RXBZOTGGMSCDGZ-UHFFFAOYSA-N 0 2 321.398 3.401 50 30 DGEALN Cc1ccc([N+](=O)[O-])cc1N=Cc1cc([N+](=O)[O-])ccc1O ZINC000252462565 401094470 /nfs/dbraw/zinc/09/44/70/401094470.db2.gz UFZGUAJIDXQBGP-UHFFFAOYSA-N 0 2 301.258 3.268 50 30 DGEALN N#C[C@H](C(=O)c1cccc2c1OCCO2)c1nc2ccccc2o1 ZINC000065652493 401274444 /nfs/dbraw/zinc/27/44/44/401274444.db2.gz POZCCMLIZMXUJG-GFCCVEGCSA-N 0 2 320.304 3.089 50 30 DGEALN N#CC(C(=O)c1cccc2c1OCCO2)c1nc2ccccc2o1 ZINC000065652493 401274450 /nfs/dbraw/zinc/27/44/50/401274450.db2.gz POZCCMLIZMXUJG-GFCCVEGCSA-N 0 2 320.304 3.089 50 30 DGEALN CC(=O)C1=C(O)C(=O)N(c2ccc(O)cc2)[C@H]1c1ccc(C)cc1 ZINC000000183914 431142310 /nfs/dbraw/zinc/14/23/10/431142310.db2.gz MMRHGDQBGXEKHH-KRWDZBQOSA-N 0 2 323.348 3.190 50 30 DGEALN CCCc1cc(=O)oc2c(C)c(O)c(C(=O)/C=C/N(C)C)cc12 ZINC000013683471 431562723 /nfs/dbraw/zinc/56/27/23/431562723.db2.gz MDAVRGVGZOJUEM-BQYQJAHWSA-N 0 2 315.369 3.018 50 30 DGEALN Cc1ccc(OCCCN2C(=O)C(=NO)c3cccc(C)c32)cc1 ZINC000252458582 432376201 /nfs/dbraw/zinc/37/62/01/432376201.db2.gz UZMWPSNODZHGJW-UHFFFAOYSA-N 0 2 324.380 3.297 50 30 DGEALN CCOc1ccc(/C=C2\Oc3ccc(C(=O)OC)cc3C2=O)cc1 ZINC000012438609 181762898 /nfs/dbraw/zinc/76/28/98/181762898.db2.gz NMTSULOXUBKLDC-YVLHZVERSA-N 0 2 324.332 3.488 50 30 DGEALN COc1ccc(Cl)cc1NS(=O)(=O)c1ccccc1C#N ZINC000016101427 182034236 /nfs/dbraw/zinc/03/42/36/182034236.db2.gz TWGCMVBZAAESNR-UHFFFAOYSA-N 0 2 322.773 3.021 50 30 DGEALN Cc1ccc(S(=O)(=O)N2C=Cc3ccccc3C2C#N)cc1 ZINC000000274363 431160773 /nfs/dbraw/zinc/16/07/73/431160773.db2.gz XDAMNXBOSSTXSW-QGZVFWFLSA-N 0 2 310.378 3.235 50 30 DGEALN Cc1ccc(S(=O)(=O)N2C=Cc3ccccc3[C@H]2C#N)cc1 ZINC000000274363 431160779 /nfs/dbraw/zinc/16/07/79/431160779.db2.gz XDAMNXBOSSTXSW-QGZVFWFLSA-N 0 2 310.378 3.235 50 30 DGEALN Cc1c(C=Cc2ccc(C(F)(F)F)cc2)n[nH]c(=O)c1C#N ZINC000007123592 431335074 /nfs/dbraw/zinc/33/50/74/431335074.db2.gz DPOVOMFCFQSSES-QPJJXVBHSA-N 0 2 305.259 3.139 50 30 DGEALN C=CCN1C(=O)C(=O)C(=C(O)c2ccccc2)[C@@H]1c1ccccc1 ZINC000101231819 431983909 /nfs/dbraw/zinc/98/39/09/431983909.db2.gz RGZUXFMWNFGHEO-HVESIFNPSA-N 0 2 319.360 3.294 50 30 DGEALN COc1ccc(/C=N/c2ccc([N+](=O)[O-])cc2O)c(OC)c1 ZINC000059462403 545703103 /nfs/dbraw/zinc/70/31/03/545703103.db2.gz DAIGCQUZWSINQC-CXUHLZMHSA-N 0 2 302.286 3.068 50 30 DGEALN O=[N+]([O-])c1ccc(O)c(C=NN=c2[nH]c3ccccc3s2)c1 ZINC000254449433 658097520 /nfs/dbraw/zinc/09/75/20/658097520.db2.gz NOFFSRRCQHABEJ-UHFFFAOYSA-N 0 2 314.326 3.356 50 30 DGEALN CCCOc1ccccc1NS(=O)(=O)c1ccccc1C#N ZINC000016100749 182034274 /nfs/dbraw/zinc/03/42/74/182034274.db2.gz UULWFORLAYQGFN-UHFFFAOYSA-N 0 2 316.382 3.148 50 30 DGEALN N#C[C@@H](C(=O)c1ccc2c(c1)COC2)c1nc2ccccc2o1 ZINC000050206460 431947706 /nfs/dbraw/zinc/94/77/06/431947706.db2.gz SDJOAUDTOQPCHR-AWEZNQCLSA-N 0 2 304.305 3.348 50 30 DGEALN CC(=O)N(C1=C(O)C(=O)c2ccccc2C1=O)C1CCCCC1 ZINC000100436384 431981964 /nfs/dbraw/zinc/98/19/64/431981964.db2.gz HIMGWSNRHDYYFX-UHFFFAOYSA-N 0 2 313.353 3.016 50 30 DGEALN O=C1Oc2ccccc2C(=O)C1=CNc1ccc(F)c(F)c1 ZINC000100642459 431982635 /nfs/dbraw/zinc/98/26/35/431982635.db2.gz QHXFUBQXLZTECP-FLIBITNWSA-N 0 2 301.248 3.063 50 30 DGEALN Cc1csc([C@@H](C#N)C(=O)C=Cc2ccc(Cl)nc2)n1 ZINC000089492515 659692402 /nfs/dbraw/zinc/69/24/02/659692402.db2.gz LKNHHAFPHHVBGO-FWEMWIAWSA-N 0 2 303.774 3.390 50 30 DGEALN CC[C@H](C)NC(=S)N/N=C/c1cc(Cl)cc(Cl)c1O ZINC000004300006 181094669 /nfs/dbraw/zinc/09/46/69/181094669.db2.gz KXKHISOMWOIGDU-CKLBDGOISA-N 0 2 320.245 3.296 50 30 DGEALN Cc1csc([C@H](C#N)C(=O)Cc2ccccc2OC(F)F)n1 ZINC000071913732 400373028 /nfs/dbraw/zinc/37/30/28/400373028.db2.gz HTIRFXPPAJASCN-LLVKDONJSA-N 0 2 322.336 3.472 50 30 DGEALN Cc1csc(C(C#N)C(=O)Cc2ccccc2OC(F)F)n1 ZINC000071913732 400373037 /nfs/dbraw/zinc/37/30/37/400373037.db2.gz HTIRFXPPAJASCN-LLVKDONJSA-N 0 2 322.336 3.472 50 30 DGEALN CC(=O)C1=C(O)C(=O)N(c2ccc(F)cc2)[C@@H]1c1ccccc1 ZINC000000546642 431199879 /nfs/dbraw/zinc/19/98/79/431199879.db2.gz FYVLWKXURUOASA-MRXNPFEDSA-N 0 2 311.312 3.315 50 30 DGEALN CC(=O)C1=C(O)C(=O)N(c2ccccc2)[C@H]1c1ccc(F)cc1 ZINC000000552311 431200516 /nfs/dbraw/zinc/20/05/16/431200516.db2.gz SJWUSLOWPAJDIR-INIZCTEOSA-N 0 2 311.312 3.315 50 30 DGEALN Cc1c(C=Cc2cccc(C(F)(F)F)c2)n[nH]c(=O)c1C#N ZINC000007123645 431336547 /nfs/dbraw/zinc/33/65/47/431336547.db2.gz HKNQQPWCCXFCGE-AATRIKPKSA-N 0 2 305.259 3.139 50 30 DGEALN O=[N+]([O-])c1cccc(C=NN=c2[nH]c3ccccc3s2)c1O ZINC000015223159 431604470 /nfs/dbraw/zinc/60/44/70/431604470.db2.gz OLWXICCVUSOLMJ-OVCLIPMQSA-N 0 2 314.326 3.356 50 30 DGEALN O=C(C=C(O)C(=O)Nc1nccs1)c1ccc(Cl)cc1 ZINC000100330974 431981763 /nfs/dbraw/zinc/98/17/63/431981763.db2.gz ZFLGTHCQGZOKJN-XFFZJAGNSA-N 0 2 308.746 3.060 50 30 DGEALN O=C1Oc2ccccc2C(=O)C1=CNc1ccc2ncccc2c1 ZINC000100642465 431982592 /nfs/dbraw/zinc/98/25/92/431982592.db2.gz FFNCISKEQZFEPB-PTNGSMBKSA-N 0 2 316.316 3.333 50 30 DGEALN Cc1c(C(=O)[C@@H](C#N)c2ccccn2)cnn1-c1ccccc1C ZINC000049457985 525669982 /nfs/dbraw/zinc/66/99/82/525669982.db2.gz ONNFWURHKYZVKG-HNNXBMFYSA-N 0 2 316.364 3.374 50 30 DGEALN COCC(=O)Nc1ccc(O[C@@H](C)c2ccc(C#N)cc2)cc1 ZINC000194644958 201268343 /nfs/dbraw/zinc/26/83/43/201268343.db2.gz YQTXAMHCRLGGMH-ZDUSSCGKSA-N 0 2 310.353 3.283 50 30 DGEALN COc1ccc(/C=N/c2cc([N+](=O)[O-])ccc2O)c(OC)c1 ZINC000020229009 182199197 /nfs/dbraw/zinc/19/91/97/182199197.db2.gz VZIXHYIETVRKMI-CXUHLZMHSA-N 0 2 302.286 3.068 50 30 DGEALN C=CCn1c(=O)c2c3c(sc2[nH]c1=S)COC(C)(C)C3 ZINC000000477623 277892716 /nfs/dbraw/zinc/89/27/16/277892716.db2.gz UENJTTGHHLSHLV-UHFFFAOYSA-N 0 2 308.428 3.158 50 30 DGEALN COc1ccc(/N=C/c2cc([N+](=O)[O-])ccc2O)cc1OC ZINC000000058801 431117913 /nfs/dbraw/zinc/11/79/13/431117913.db2.gz OUYHLFIDNQNDIU-CXUHLZMHSA-N 0 2 302.286 3.068 50 30 DGEALN Cc1ccc(S(=O)(=O)Nc2ccccc2C#N)cc1Cl ZINC000000155046 431136331 /nfs/dbraw/zinc/13/63/31/431136331.db2.gz YWQZPJHFHSMLKO-UHFFFAOYSA-N 0 2 306.774 3.321 50 30 DGEALN Cc1c(C#N)c(=O)[nH]nc1C=Cc1ccc(N2CCCCC2)cc1 ZINC000007324997 431342083 /nfs/dbraw/zinc/34/20/83/431342083.db2.gz ADHYIJBYRPVCBX-JXMROGBWSA-N 0 2 320.396 3.111 50 30 DGEALN Cc1cc(C(C#N)=C(O)C=Cc2ccc(N(C)C)cc2)nc(C)n1 ZINC000098054976 431977148 /nfs/dbraw/zinc/97/71/48/431977148.db2.gz GWZNHIIYJXLRHT-CGQZWFTASA-N 0 2 320.396 3.049 50 30 DGEALN O=CC(=NNc1ccc(F)cc1)C(=O)c1ccc(Cl)cc1 ZINC000100417185 431981524 /nfs/dbraw/zinc/98/15/24/431981524.db2.gz HKDRBBBOXNDUNX-XMHGGMMESA-N 0 2 304.708 3.329 50 30 DGEALN O=[N+]([O-])c1cc(C=NNc2nc3ccccc3s2)ccc1O ZINC000252606077 432384265 /nfs/dbraw/zinc/38/42/65/432384265.db2.gz GPEVFWSTIKKLTH-UHFFFAOYSA-N 0 2 314.326 3.356 50 30 DGEALN C=CCSc1ccccc1NS(=O)(=O)c1c(C)noc1C ZINC000007709680 519080096 /nfs/dbraw/zinc/08/00/96/519080096.db2.gz DJAYNOPWIMAZBM-UHFFFAOYSA-N 0 2 324.427 3.370 50 30 DGEALN O=C(Nc1nc(-c2ccco2)n[nH]1)c1cc(-c2ccccc2)[nH]n1 ZINC000073974157 527585761 /nfs/dbraw/zinc/58/57/61/527585761.db2.gz QQXLYYDCZCHMBT-UHFFFAOYSA-N 0 2 320.312 3.091 50 30 DGEALN Cc1cc(C(C#N)=C(O)C=Cc2ccc(N(C)C)cc2)nc(C)n1 ZINC000049404915 655523210 /nfs/dbraw/zinc/52/32/10/655523210.db2.gz GWZNHIIYJXLRHT-PYUISTEWSA-N 0 2 320.396 3.049 50 30 DGEALN Cc1cc(O)c(C(=O)C=Cc2ccc(C(C)(C)C)cc2)c(=O)o1 ZINC000003582109 181036850 /nfs/dbraw/zinc/03/68/50/181036850.db2.gz IBBBPQZCYKTBEQ-JEJOPICUSA-N 0 2 312.365 3.212 50 30 DGEALN COc1ccc(OC)c(/C=N/c2cc([N+](=O)[O-])ccc2O)c1 ZINC000005357997 181234478 /nfs/dbraw/zinc/23/44/78/181234478.db2.gz OHIHPJYEOPXZAL-CXUHLZMHSA-N 0 2 302.286 3.068 50 30 DGEALN Cc1cc(C)c(S(=O)(=O)Nc2ccccc2C#N)c(C)c1 ZINC000000383842 431174149 /nfs/dbraw/zinc/17/41/49/431174149.db2.gz YPUBETCPOIUULH-UHFFFAOYSA-N 0 2 300.383 3.284 50 30 DGEALN CCCSc1ccc(C(O)=C(C#N)C(=O)N2CCCC2)cc1 ZINC000101372437 431984225 /nfs/dbraw/zinc/98/42/25/431984225.db2.gz AHAPAHYEVREGHS-OAHLLOKOSA-N 0 2 316.426 3.134 50 30 DGEALN Cc1nc2cc(/N=C/c3cccc([N+](=O)[O-])c3O)ccc2n1C ZINC000000349766 302659130 /nfs/dbraw/zinc/65/91/30/302659130.db2.gz XQMNDYXVZSKROL-RQZCQDPDSA-N 0 2 310.313 3.246 50 30 DGEALN C[C@@H](Oc1ccc(C#N)cc1)C(=O)N[C@@H](C)CCc1ccccc1 ZINC000007005012 181431225 /nfs/dbraw/zinc/43/12/25/181431225.db2.gz XZJMXFASVPPNAM-JKSUJKDBSA-N 0 2 322.408 3.463 50 30 DGEALN CCOC(=O)c1c(O)csc1Nc1cccc2ccccc21 ZINC000000267162 431156363 /nfs/dbraw/zinc/15/63/63/431156363.db2.gz PMISUUFJMIANRO-UHFFFAOYSA-N 0 2 313.378 3.342 50 30 DGEALN N#C[C@H](C(=O)c1ccc2c(c1)COC2)c1nc2ccccc2o1 ZINC000050206461 431947694 /nfs/dbraw/zinc/94/76/94/431947694.db2.gz SDJOAUDTOQPCHR-CQSZACIVSA-N 0 2 304.305 3.348 50 30 DGEALN 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/nfs/dbraw/zinc/94/41/33/431944133.db2.gz HKNQQPWCCXFCGE-WAYWQWQTSA-N 0 2 305.259 3.139 50 30 DGEALN Cc1ccc(C(O)=C2C(=O)C(=O)N(c3ccccc3)C2=S)cc1 ZINC000100222973 431981195 /nfs/dbraw/zinc/98/11/95/431981195.db2.gz PYVWIGHOCXUCKZ-CCEZHUSRSA-N 0 2 323.373 3.207 50 30 DGEALN O=C(C=C(O)C(=O)Nc1nccs1)c1cccc(Cl)c1 ZINC000100692060 431982442 /nfs/dbraw/zinc/98/24/42/431982442.db2.gz FWPBDNZTSMLSPY-XFFZJAGNSA-N 0 2 308.746 3.060 50 30 DGEALN Cc1cc(C)n(N=Cc2cc(Cl)cc(Cl)c2O)c(=O)c1 ZINC000252462815 432376356 /nfs/dbraw/zinc/37/63/56/432376356.db2.gz WNOSYZDWVAPALN-UHFFFAOYSA-N 0 2 311.168 3.360 50 30 DGEALN CN(CCC/N=C/c1cc([N+](=O)[O-])ccc1O)c1ccccc1 ZINC000023425170 522698666 /nfs/dbraw/zinc/69/86/66/522698666.db2.gz WLFCTQDREALENF-QGOAFFKASA-N 0 2 313.357 3.246 50 30 DGEALN Cc1c(C(=O)[C@H](C#N)c2ccccn2)cnn1-c1ccccc1C ZINC000049457987 525670930 /nfs/dbraw/zinc/67/09/30/525670930.db2.gz ONNFWURHKYZVKG-OAHLLOKOSA-N 0 2 316.364 3.374 50 30 DGEALN O=[N+]([O-])c1cc(C=NNc2nc3ccccc3s2)ccc1O 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CC(=O)C1=C(O)C(=O)N(c2ccccc2)[C@@H]1c1ccccc1F ZINC000000545957 431198770 /nfs/dbraw/zinc/19/87/70/431198770.db2.gz ILADKSKRQKUMHF-MRXNPFEDSA-N 0 2 311.312 3.315 50 30 DGEALN CC(=O)C1=C(O)C(=O)N(c2ccccc2)[C@@H]1c1ccc(F)cc1 ZINC000000552312 431198996 /nfs/dbraw/zinc/19/89/96/431198996.db2.gz SJWUSLOWPAJDIR-MRXNPFEDSA-N 0 2 311.312 3.315 50 30 DGEALN Fc1cccc(Cl)c1C=NN1C(=S)N=NC1C(F)F ZINC000002789644 431269625 /nfs/dbraw/zinc/26/96/25/431269625.db2.gz ILYYTVUGBNXYSH-SYZQJQIISA-N 0 2 306.700 3.179 50 30 DGEALN CCc1ccc(S(=O)(=O)N=C(S)Nc2ccccc2)cc1 ZINC000013545193 431557000 /nfs/dbraw/zinc/55/70/00/431557000.db2.gz HQEGBBLRQUEPOS-UHFFFAOYSA-N 0 2 320.439 3.336 50 30 DGEALN Cc1csc([C@@H](C#N)C(=O)C=Cc2ccc(Cl)nc2)n1 ZINC000098053212 431977228 /nfs/dbraw/zinc/97/72/28/431977228.db2.gz LKNHHAFPHHVBGO-MORRKMRCSA-N 0 2 303.774 3.390 50 30 DGEALN CC1=NN(c2ccccc2)C(=O)C1=NNc1ccc(C)cc1C ZINC000100399267 431981551 /nfs/dbraw/zinc/98/15/51/431981551.db2.gz FQUHMPHDVMXEOA-JZJYNLBNSA-N 0 2 306.369 3.494 50 30 DGEALN O=C(C=C(O)C(=O)Nc1ccccc1F)c1ccc(F)cc1 ZINC000101355449 431983945 /nfs/dbraw/zinc/98/39/45/431983945.db2.gz HBAIRXFDMKVEQO-DHDCSXOGSA-N 0 2 303.264 3.228 50 30 DGEALN COc1ccc(CN2C(=O)C(=NO)c3cc(C)cc(C)c32)cc1 ZINC000254440578 432403847 /nfs/dbraw/zinc/40/38/47/432403847.db2.gz GYCISCUGQAFFCO-UHFFFAOYSA-N 0 2 310.353 3.037 50 30 DGEALN Cc1csc([C@H](C#N)C(=O)C=Cc2ccc(Cl)nc2)n1 ZINC000089492517 659692121 /nfs/dbraw/zinc/69/21/21/659692121.db2.gz LKNHHAFPHHVBGO-JRBALWBOSA-N 0 2 303.774 3.390 50 30 DGEALN C[C@@H](CCc1ccccc1)NC(=O)[C@H](C)Oc1ccc(C#N)cc1 ZINC000007005016 181431194 /nfs/dbraw/zinc/43/11/94/181431194.db2.gz XZJMXFASVPPNAM-HOTGVXAUSA-N 0 2 322.408 3.463 50 30 DGEALN Cc1cc(O)c(C(=O)C=Cc2cccc3ccccc23)c(=O)o1 ZINC000105639299 194116702 /nfs/dbraw/zinc/11/67/02/194116702.db2.gz IDZYJCUSNBFVSQ-HJCTWCACSA-N 0 2 306.317 3.068 50 30 DGEALN Cc1csc([C@@H](C#N)C(=O)Cc2ccccc2OC(F)F)n1 ZINC000071913731 400373578 /nfs/dbraw/zinc/37/35/78/400373578.db2.gz 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/nfs/dbraw/zinc/72/20/57/431722057.db2.gz HWRFKWBIPKTCJU-ZDUSSCGKSA-N 0 2 323.377 3.498 50 30 DGEALN Cc1csc([C@@H](C#N)C(=O)c2ccccc2-c2nc(C)no2)n1 ZINC000097055626 431958367 /nfs/dbraw/zinc/95/83/67/431958367.db2.gz DEKOGEAHVGCPQK-ZDUSSCGKSA-N 0 2 324.365 3.300 50 30 DGEALN O=C1ON=C(c2ccccc2)C1=NNc1c(F)cccc1Cl ZINC000100403361 431981602 /nfs/dbraw/zinc/98/16/02/431981602.db2.gz CRLVCVOMJIDXDO-XMHGGMMESA-N 0 2 317.707 3.208 50 30 DGEALN CCOc1cccc(/C=N/c2cc([N+](=O)[O-])cc(C)c2O)c1O ZINC000095482073 185373781 /nfs/dbraw/zinc/37/37/81/185373781.db2.gz XKGCOBRMJVDQKR-RQZCQDPDSA-N 0 2 316.313 3.464 50 30 DGEALN COc1cccc(/C=N/c2cc([N+](=O)[O-])cc(C)c2O)c1O ZINC000095482072 185373890 /nfs/dbraw/zinc/37/38/90/185373890.db2.gz WSLQCTIYCFHKSJ-LZYBPNLTSA-N 0 2 302.286 3.074 50 30 DGEALN N#CC(C(=O)N1CCCC1)=C(O)c1ccc(-c2ccccc2)cc1 ZINC000103502629 432010713 /nfs/dbraw/zinc/01/07/13/432010713.db2.gz GTKHPCSPLLBIOM-SFHVURJKSA-N 0 2 318.376 3.298 50 30 DGEALN Oc1c(Cl)cc(Cl)cc1/C=N/NCCc1ccccn1 ZINC000004299733 181094667 /nfs/dbraw/zinc/09/46/67/181094667.db2.gz VCKNBZGHTNVTSC-DJKKODMXSA-N 0 2 310.184 3.260 50 30 DGEALN N#Cc1c(F)cccc1NCc1nnc(COc2ccccc2)[nH]1 ZINC000302306977 230212264 /nfs/dbraw/zinc/21/22/64/230212264.db2.gz ZUVIDFLBBNCPOP-UHFFFAOYSA-N 0 2 323.331 3.007 50 30 DGEALN Cc1ccc(S(=O)(=O)N=C(O)Nc2ccc(C)c(F)c2)cc1 ZINC000000203301 431144898 /nfs/dbraw/zinc/14/48/98/431144898.db2.gz BOJZPTNZJAELAC-UHFFFAOYSA-N 0 2 322.361 3.157 50 30 DGEALN Cc1cc(S(=O)(=O)NC(=O)CCc2cccs2)c(C)o1 ZINC000097035232 431957210 /nfs/dbraw/zinc/95/72/10/431957210.db2.gz ZLHRSBAWSZRBSO-UHFFFAOYSA-N 0 2 313.400 3.236 50 30 DGEALN CCCSc1ccc(C(O)=C(C#N)C(=O)N2CCCC2)cc1 ZINC000101372441 431984176 /nfs/dbraw/zinc/98/41/76/431984176.db2.gz AHAPAHYEVREGHS-HNNXBMFYSA-N 0 2 316.426 3.134 50 30 DGEALN Cc1cccc2c1N(CCCOc1ccccc1C)C(=O)C2=NO ZINC000254301343 432402284 /nfs/dbraw/zinc/40/22/84/432402284.db2.gz GDDCFHYVQFXRPI-UHFFFAOYSA-N 0 2 324.380 3.297 50 30 DGEALN CC1=NN(c2ccccc2)C(=O)C1=NNc1ccc(C)cc1C ZINC000100298885 281700944 /nfs/dbraw/zinc/70/09/44/281700944.db2.gz FQUHMPHDVMXEOA-LVZFUZTISA-N 0 2 306.369 3.494 50 30 DGEALN COc1ncccc1C(=O)C(C#N)c1nc(C(C)C)cs1 ZINC000091698086 525044552 /nfs/dbraw/zinc/04/45/52/525044552.db2.gz XTWLOKAGNWBLIB-LLVKDONJSA-N 0 2 301.371 3.160 50 30 DGEALN Cc1cc([C@@H](C#N)C(=O)c2csc(-c3ccco3)n2)nc(C)n1 ZINC000041560634 525445036 /nfs/dbraw/zinc/44/50/36/525445036.db2.gz BTKNEVNBUJNXDL-LLVKDONJSA-N 0 2 324.365 3.300 50 30 DGEALN N#C[C@@H](C(=O)COc1ccc(C(F)(F)F)cc1)c1ccccn1 ZINC000049457455 526490335 /nfs/dbraw/zinc/49/03/35/526490335.db2.gz KXHVLLKVMZZASH-CYBMUJFWSA-N 0 2 320.270 3.356 50 30 DGEALN N#CC(C(=O)COc1ccc(C(F)(F)F)cc1)c1ccccn1 ZINC000049457455 526490347 /nfs/dbraw/zinc/49/03/47/526490347.db2.gz KXHVLLKVMZZASH-CYBMUJFWSA-N 0 2 320.270 3.356 50 30 DGEALN Cc1ccc(S(=O)(=O)N2C=Cc3ccccc3C2C#N)cc1 ZINC000003995755 181060721 /nfs/dbraw/zinc/06/07/21/181060721.db2.gz XDAMNXBOSSTXSW-KRWDZBQOSA-N 0 2 310.378 3.235 50 30 DGEALN Cc1ccc(S(=O)(=O)N2C=Cc3ccccc3[C@@H]2C#N)cc1 ZINC000003995755 181060726 /nfs/dbraw/zinc/06/07/26/181060726.db2.gz XDAMNXBOSSTXSW-KRWDZBQOSA-N 0 2 310.378 3.235 50 30 DGEALN CC[C@@H](C)NC(=S)N/N=C/c1cc(Cl)cc(Cl)c1O ZINC000004300005 181094234 /nfs/dbraw/zinc/09/42/34/181094234.db2.gz KXKHISOMWOIGDU-LHGJSEJASA-N 0 2 320.245 3.296 50 30 DGEALN Cc1cc(N=[N+]=[N-])nc(NS(=O)(=O)c2ccccc2Cl)n1 ZINC000013739429 181887608 /nfs/dbraw/zinc/88/76/08/181887608.db2.gz SCFBILVGMDFHMG-UHFFFAOYSA-N 0 2 324.753 3.181 50 30 DGEALN C/N=C1/S/C(=C\c2cc(Cl)c(O)c(Cl)c2)C(=O)N1C ZINC000018325104 182101484 /nfs/dbraw/zinc/10/14/84/182101484.db2.gz LTHLXPUWULTNID-QGRDVHRESA-N 0 2 317.197 3.231 50 30 DGEALN CCCCS(=O)(=O)Nc1sc2c(c1C#N)CC[C@@H](C)C2 ZINC000027934032 182499427 /nfs/dbraw/zinc/49/94/27/182499427.db2.gz OLGYCQRSHHLCIX-SNVBAGLBSA-N 0 2 312.460 3.286 50 30 DGEALN CN(C)c1ccc(-c2cc(-c3ccco3)[nH]c(=O)c2C#N)cc1 ZINC000000521851 431196121 /nfs/dbraw/zinc/19/61/21/431196121.db2.gz USRPCJZDHOJNPE-UHFFFAOYSA-N 0 2 305.337 3.240 50 30 DGEALN O=[N+]([O-])c1cc(CN=NC(=S)Nc2ccccc2)ccc1O ZINC000001969543 431241320 /nfs/dbraw/zinc/24/13/20/431241320.db2.gz SNSHLQDBSPWTLH-OQLLNIDSSA-N 0 2 316.342 3.032 50 30 DGEALN COc1ccc(-c2cc(-c3ccco3)[nH]c(=O)c2C#N)cc1OC ZINC000013687363 431563157 /nfs/dbraw/zinc/56/31/57/431563157.db2.gz SHJLOGXYOPUEKP-UHFFFAOYSA-N 0 2 322.320 3.191 50 30 DGEALN Cc1ccc(-c2c(C#N)c(=O)[nH]c3c2COc2ccccc2-3)o1 ZINC000036646260 431840312 /nfs/dbraw/zinc/84/03/12/431840312.db2.gz GCMMMNABKNWMQI-UHFFFAOYSA-N 0 2 304.305 3.374 50 30 DGEALN O=C1c2ccc(O)cc2CC/C1=C\c1ccc(O)c([N+](=O)[O-])c1 ZINC000058166345 431995839 /nfs/dbraw/zinc/99/58/39/431995839.db2.gz ZIOYXASAGHCGPT-KPKJPENVSA-N 0 2 311.293 3.219 50 30 DGEALN C=CCOc1ccccc1CN1c2ccc(C)cc2C(=NO)C1=O ZINC000252458443 432377118 /nfs/dbraw/zinc/37/71/18/432377118.db2.gz IGPVVJRTNSAUHM-UHFFFAOYSA-N 0 2 322.364 3.285 50 30 DGEALN COc1ccc(C=NOC(=S)NC2CCCCC2)cc1OC ZINC000017129046 523461980 /nfs/dbraw/zinc/46/19/80/523461980.db2.gz 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